Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 13044. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 09-Feb-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=H:\Exercise 3 TS comp\SJ1815outerC=Cproductendo.chk Default route: MaxDisk=10GB -------------------------------------------------------- # opt freq pm6 geom=connectivity integral=grid=ultrafine -------------------------------------------------------- 1/14=-1,18=20,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.97936 0.6423 -0.20754 C -0.89159 0.41132 0.56499 C 0.04654 1.4781 0.90441 C -0.2266 2.81187 0.37621 C -1.39975 2.98698 -0.47448 C -2.24242 1.96233 -0.74313 H -2.68336 -0.15299 -0.45299 H -0.67862 -0.5806 0.96243 H -1.5739 3.98518 -0.87718 H -3.12545 2.09248 -1.36495 O 2.04011 0.35414 -0.71975 S 2.28816 1.45682 0.14954 O 1.98951 2.86858 -0.01035 C 0.66542 3.83523 0.54853 H 0.59402 4.76294 -0.00624 H 1.42275 3.85533 1.32458 C 1.21455 1.19276 1.56998 H 1.78113 1.94282 2.10927 H 1.44623 0.18625 1.89481 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.354 estimate D2E/DX2 ! ! R2 R(1,6) 1.4486 estimate D2E/DX2 ! ! R3 R(1,7) 1.0901 estimate D2E/DX2 ! ! R4 R(2,3) 1.4606 estimate D2E/DX2 ! ! R5 R(2,8) 1.0896 estimate D2E/DX2 ! ! R6 R(3,4) 1.4603 estimate D2E/DX2 ! ! R7 R(3,17) 1.3743 estimate D2E/DX2 ! ! R8 R(4,5) 1.4597 estimate D2E/DX2 ! ! R9 R(4,14) 1.3685 estimate D2E/DX2 ! ! R10 R(5,6) 1.3536 estimate D2E/DX2 ! ! R11 R(5,9) 1.0904 estimate D2E/DX2 ! ! R12 R(6,10) 1.0878 estimate D2E/DX2 ! ! R13 R(11,12) 1.4259 estimate D2E/DX2 ! ! R14 R(12,13) 1.4518 estimate D2E/DX2 ! ! R15 R(12,17) 1.8 estimate D2E/DX2 ! ! R16 R(13,14) 1.732 estimate D2E/DX2 ! ! R17 R(14,15) 1.0833 estimate D2E/DX2 ! ! R18 R(14,16) 1.0845 estimate D2E/DX2 ! ! R19 R(17,18) 1.0837 estimate D2E/DX2 ! ! R20 R(17,19) 1.0827 estimate D2E/DX2 ! ! A1 A(2,1,6) 120.8151 estimate D2E/DX2 ! ! A2 A(2,1,7) 121.522 estimate D2E/DX2 ! ! A3 A(6,1,7) 117.6622 estimate D2E/DX2 ! ! A4 A(1,2,3) 121.6002 estimate D2E/DX2 ! ! A5 A(1,2,8) 121.3608 estimate D2E/DX2 ! ! A6 A(3,2,8) 117.039 estimate D2E/DX2 ! ! A7 A(2,3,4) 117.5738 estimate D2E/DX2 ! ! A8 A(2,3,17) 120.4503 estimate D2E/DX2 ! ! A9 A(4,3,17) 121.5859 estimate D2E/DX2 ! ! A10 A(3,4,5) 118.0795 estimate D2E/DX2 ! ! A11 A(3,4,14) 121.0341 estimate D2E/DX2 ! ! A12 A(5,4,14) 120.5021 estimate D2E/DX2 ! ! A13 A(4,5,6) 121.6826 estimate D2E/DX2 ! ! A14 A(4,5,9) 116.9645 estimate D2E/DX2 ! ! A15 A(6,5,9) 121.35 estimate D2E/DX2 ! ! A16 A(1,6,5) 120.2221 estimate D2E/DX2 ! ! A17 A(1,6,10) 117.8901 estimate D2E/DX2 ! ! A18 A(5,6,10) 121.8864 estimate D2E/DX2 ! ! A19 A(11,12,13) 130.4712 estimate D2E/DX2 ! ! A20 A(11,12,17) 105.3004 estimate D2E/DX2 ! ! A21 A(13,12,17) 96.1348 estimate D2E/DX2 ! ! A22 A(12,13,14) 131.6373 estimate D2E/DX2 ! ! A23 A(4,14,13) 92.3112 estimate D2E/DX2 ! ! A24 A(4,14,15) 122.2065 estimate D2E/DX2 ! ! A25 A(4,14,16) 123.9969 estimate D2E/DX2 ! ! A26 A(13,14,15) 111.2901 estimate D2E/DX2 ! ! A27 A(13,14,16) 72.9867 estimate D2E/DX2 ! ! A28 A(15,14,16) 113.3664 estimate D2E/DX2 ! ! A29 A(3,17,12) 95.4107 estimate D2E/DX2 ! ! A30 A(3,17,18) 122.7953 estimate D2E/DX2 ! ! A31 A(3,17,19) 121.3442 estimate D2E/DX2 ! ! A32 A(12,17,18) 88.8156 estimate D2E/DX2 ! ! A33 A(12,17,19) 104.2118 estimate D2E/DX2 ! ! A34 A(18,17,19) 112.4727 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 0.8429 estimate D2E/DX2 ! ! D2 D(6,1,2,8) -179.2463 estimate D2E/DX2 ! ! D3 D(7,1,2,3) -179.4649 estimate D2E/DX2 ! ! D4 D(7,1,2,8) 0.4459 estimate D2E/DX2 ! ! D5 D(2,1,6,5) -0.0894 estimate D2E/DX2 ! ! D6 D(2,1,6,10) 179.4883 estimate D2E/DX2 ! ! D7 D(7,1,6,5) -179.793 estimate D2E/DX2 ! ! D8 D(7,1,6,10) -0.2153 estimate D2E/DX2 ! ! D9 D(1,2,3,4) -0.1752 estimate D2E/DX2 ! ! D10 D(1,2,3,17) -173.1199 estimate D2E/DX2 ! ! D11 D(8,2,3,4) 179.9103 estimate D2E/DX2 ! ! D12 D(8,2,3,17) 6.9656 estimate D2E/DX2 ! ! D13 D(2,3,4,5) -1.1682 estimate D2E/DX2 ! ! D14 D(2,3,4,14) -174.0865 estimate D2E/DX2 ! ! D15 D(17,3,4,5) 171.6914 estimate D2E/DX2 ! ! D16 D(17,3,4,14) -1.2268 estimate D2E/DX2 ! ! D17 D(2,3,17,12) 107.5704 estimate D2E/DX2 ! ! D18 D(2,3,17,18) -160.3476 estimate D2E/DX2 ! ! D19 D(2,3,17,19) -2.699 estimate D2E/DX2 ! ! D20 D(4,3,17,12) -65.0865 estimate D2E/DX2 ! ! D21 D(4,3,17,18) 26.9955 estimate D2E/DX2 ! ! D22 D(4,3,17,19) -175.3559 estimate D2E/DX2 ! ! D23 D(3,4,5,6) 1.9529 estimate D2E/DX2 ! ! D24 D(3,4,5,9) -178.6593 estimate D2E/DX2 ! ! D25 D(14,4,5,6) 174.9103 estimate D2E/DX2 ! ! D26 D(14,4,5,9) -5.7019 estimate D2E/DX2 ! ! D27 D(3,4,14,13) 49.4324 estimate D2E/DX2 ! ! D28 D(3,4,14,15) 166.4901 estimate D2E/DX2 ! ! D29 D(3,4,14,16) -21.5422 estimate D2E/DX2 ! ! D30 D(5,4,14,13) -123.3149 estimate D2E/DX2 ! ! D31 D(5,4,14,15) -6.2572 estimate D2E/DX2 ! ! D32 D(5,4,14,16) 165.7105 estimate D2E/DX2 ! ! D33 D(4,5,6,1) -1.3359 estimate D2E/DX2 ! ! D34 D(4,5,6,10) 179.1037 estimate D2E/DX2 ! ! D35 D(9,5,6,1) 179.303 estimate D2E/DX2 ! ! D36 D(9,5,6,10) -0.2574 estimate D2E/DX2 ! ! D37 D(11,12,13,14) 96.4708 estimate D2E/DX2 ! ! D38 D(17,12,13,14) -19.6701 estimate D2E/DX2 ! ! D39 D(11,12,17,3) -71.3278 estimate D2E/DX2 ! ! D40 D(11,12,17,18) 165.8372 estimate D2E/DX2 ! ! D41 D(11,12,17,19) 52.935 estimate D2E/DX2 ! ! D42 D(13,12,17,3) 63.5985 estimate D2E/DX2 ! ! D43 D(13,12,17,18) -59.2364 estimate D2E/DX2 ! ! D44 D(13,12,17,19) -172.1386 estimate D2E/DX2 ! ! D45 D(12,13,14,4) -35.7539 estimate D2E/DX2 ! ! D46 D(12,13,14,15) -161.7834 estimate D2E/DX2 ! ! D47 D(12,13,14,16) 89.1963 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 -1.979360 0.642297 -0.207536 2 6 0 -0.891594 0.411320 0.564995 3 6 0 0.046537 1.478096 0.904411 4 6 0 -0.226605 2.811868 0.376210 5 6 0 -1.399746 2.986976 -0.474475 6 6 0 -2.242424 1.962327 -0.743129 7 1 0 -2.683362 -0.152990 -0.452986 8 1 0 -0.678622 -0.580604 0.962434 9 1 0 -1.573900 3.985178 -0.877181 10 1 0 -3.125454 2.092482 -1.364953 11 8 0 2.040105 0.354136 -0.719746 12 16 0 2.288164 1.456820 0.149544 13 8 0 1.989514 2.868581 -0.010348 14 6 0 0.665419 3.835233 0.548527 15 1 0 0.594017 4.762935 -0.006241 16 1 0 1.422749 3.855334 1.324584 17 6 0 1.214552 1.192755 1.569976 18 1 0 1.781132 1.942822 2.109271 19 1 0 1.446226 0.186247 1.894811 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354027 0.000000 3 C 2.457487 1.460583 0.000000 4 C 2.849552 2.498095 1.460326 0.000000 5 C 2.429965 2.823601 2.503953 1.459653 0.000000 6 C 1.448634 2.437530 2.861505 2.457268 1.353583 7 H 1.090113 2.136624 3.457646 3.938731 3.392273 8 H 2.134534 1.089600 2.183453 3.472297 3.913100 9 H 3.433318 3.913806 3.476398 2.182395 1.090371 10 H 2.180867 3.397225 3.948292 3.457237 2.138022 11 O 4.062203 3.201357 2.806329 3.518457 4.338730 12 S 4.359210 3.372911 2.365411 2.865588 4.041220 13 O 4.554908 3.830135 2.558396 2.250295 3.422940 14 C 4.214419 3.761348 2.462877 1.368457 2.455805 15 H 4.862350 4.633563 3.452418 2.150896 2.710787 16 H 4.923956 4.218340 2.778806 2.169932 3.457909 17 C 3.696434 2.460991 1.374284 2.474578 3.772739 18 H 4.604374 3.445831 2.162517 2.791012 4.228946 19 H 4.045057 2.698976 2.146834 3.463870 4.642968 6 7 8 9 10 6 C 0.000000 7 H 2.180178 0.000000 8 H 3.438156 2.491034 0.000000 9 H 2.134671 4.305262 5.003206 0.000000 10 H 1.087818 2.463590 4.306867 2.495504 0.000000 11 O 4.574591 4.758096 3.330908 5.125454 5.488273 12 S 4.645280 5.260285 3.689676 4.728879 5.657299 13 O 4.389483 5.582257 4.467900 3.833550 5.347914 14 C 3.692114 5.303139 4.634370 2.658886 4.590131 15 H 4.053616 5.925126 5.577755 2.462378 4.776179 16 H 4.614369 6.007209 4.921835 3.720824 5.570225 17 C 4.230057 4.593162 2.664210 4.643454 5.315917 18 H 4.932096 5.557814 3.705847 4.934202 6.013919 19 H 4.870249 4.762429 2.443843 5.589005 5.929591 11 12 13 14 15 11 O 0.000000 12 S 1.425872 0.000000 13 O 2.613090 1.451836 0.000000 14 C 3.951748 2.906774 1.732046 0.000000 15 H 4.694440 3.718171 2.352872 1.083281 0.000000 16 H 4.101073 2.807585 1.754123 1.084535 1.811527 17 C 2.574421 1.800000 2.430305 2.885757 3.951672 18 H 3.254893 2.081780 2.322334 2.694802 3.719902 19 H 2.686408 2.317147 3.334623 3.967019 5.028552 16 17 18 19 16 H 0.000000 17 C 2.681956 0.000000 18 H 2.098064 1.083722 0.000000 19 H 3.713207 1.082704 1.801030 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 -2.408433 -1.189439 -0.068121 2 6 0 -1.219157 -1.409840 0.540513 3 6 0 -0.263993 -0.328596 0.768284 4 6 0 -0.634360 1.007994 0.311222 5 6 0 -1.917969 1.172040 -0.364074 6 6 0 -2.769584 0.133773 -0.534191 7 1 0 -3.124028 -1.995751 -0.229771 8 1 0 -0.933333 -2.403722 0.883632 9 1 0 -2.166221 2.173161 -0.717678 10 1 0 -3.733150 0.255270 -1.024217 11 8 0 1.505073 -1.378315 -1.140637 12 16 0 1.850307 -0.286137 -0.291479 13 8 0 1.504562 1.121228 -0.378718 14 6 0 0.252687 2.047812 0.379066 15 1 0 0.086322 2.983492 -0.140860 16 1 0 1.110381 2.070926 1.042423 17 6 0 0.990869 -0.599622 1.258712 18 1 0 1.612318 0.153138 1.729463 19 1 0 1.285361 -1.606360 1.527042 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7972905 0.9522111 0.7561959 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.7216529098 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Nonelectrostatic core Hamiltonian diagonalized for initial guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.344008234093E-01 A.U. after 21 cycles NFock= 20 Conv=0.70D-08 -V/T= 1.0010 ********************************************************************** 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 -- -1.21669 -1.10278 -1.08113 -1.01870 -1.00303 Alpha occ. eigenvalues -- -0.92317 -0.86458 -0.77978 -0.77675 -0.69888 Alpha occ. eigenvalues -- -0.64824 -0.62482 -0.60228 -0.59628 -0.55760 Alpha occ. eigenvalues -- -0.54019 -0.52605 -0.52172 -0.50455 -0.49714 Alpha occ. eigenvalues -- -0.46835 -0.45845 -0.44047 -0.43485 -0.41538 Alpha occ. eigenvalues -- -0.41312 -0.36447 -0.33391 -0.30366 Alpha virt. eigenvalues -- -0.02368 0.00831 0.02629 0.03644 0.06711 Alpha virt. eigenvalues -- 0.09667 0.11502 0.14098 0.14187 0.16224 Alpha virt. eigenvalues -- 0.17143 0.17328 0.18007 0.19095 0.19882 Alpha virt. eigenvalues -- 0.20405 0.20495 0.20864 0.21590 0.21719 Alpha virt. eigenvalues -- 0.22603 0.22997 0.23137 0.29198 0.29380 Alpha virt. eigenvalues -- 0.30406 0.31317 0.33429 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.090433 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.191352 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.885360 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.137190 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.096894 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.188738 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.856133 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.842798 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.858354 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.849765 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 6.707425 0.000000 12 S 0.000000 0.000000 0.000000 0.000000 0.000000 4.705953 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 6.640724 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.051135 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.854936 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.835404 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.602504 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.805350 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 O 0.000000 12 S 0.000000 13 O 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 C 0.000000 18 H 0.000000 19 H 0.799551 Mulliken charges: 1 1 C -0.090433 2 C -0.191352 3 C 0.114640 4 C -0.137190 5 C -0.096894 6 C -0.188738 7 H 0.143867 8 H 0.157202 9 H 0.141646 10 H 0.150235 11 O -0.707425 12 S 1.294047 13 O -0.640724 14 C -0.051135 15 H 0.145064 16 H 0.164596 17 C -0.602504 18 H 0.194650 19 H 0.200449 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.053434 2 C -0.034150 3 C 0.114640 4 C -0.137190 5 C 0.044751 6 C -0.038503 11 O -0.707425 12 S 1.294047 13 O -0.640724 14 C 0.258524 17 C -0.207405 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5793 Y= 1.9093 Z= 2.8843 Tot= 3.5072 N-N= 3.517216529098D+02 E-N=-6.311742740254D+02 KE=-3.476619268447D+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 -0.011960670 0.013834867 -0.011522873 2 6 0.017282555 0.010340183 0.012512003 3 6 -0.103594783 0.025718164 -0.026473372 4 6 -0.066168774 -0.061458763 0.001599002 5 6 0.017425308 0.006893353 0.013066331 6 6 -0.004240208 -0.020579283 0.002760331 7 1 0.000380607 0.000129722 -0.000081655 8 1 0.000109059 -0.000154507 -0.000286092 9 1 0.000036837 -0.000376058 -0.000013498 10 1 0.000173960 -0.000050479 -0.000132067 11 8 0.001065899 -0.017150072 -0.020474115 12 16 0.067785353 -0.035213868 -0.046725927 13 8 0.012140663 0.072230919 -0.038271521 14 6 0.059396389 0.009227613 -0.006636262 15 1 0.001687291 -0.000172922 -0.003800697 16 1 -0.012346096 0.020575134 0.029854700 17 6 0.040704532 -0.021674585 0.039949742 18 1 -0.010794567 0.008524005 0.037615972 19 1 -0.009083354 -0.010643423 0.017060000 ------------------------------------------------------------------- Cartesian Forces: Max 0.103594783 RMS 0.029250944 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.101092949 RMS 0.018750591 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 --- 0.01572 0.01670 0.01744 0.01858 0.02027 Eigenvalues --- 0.02056 0.02079 0.02090 0.02260 0.02392 Eigenvalues --- 0.02530 0.04947 0.05587 0.06340 0.06425 Eigenvalues --- 0.08158 0.09326 0.10228 0.10884 0.12217 Eigenvalues --- 0.14943 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16078 0.21035 0.21311 0.21999 0.22556 Eigenvalues --- 0.23277 0.24439 0.25668 0.33773 0.34770 Eigenvalues --- 0.34800 0.34859 0.35066 0.35419 0.35452 Eigenvalues --- 0.35548 0.35601 0.35670 0.36592 0.37860 Eigenvalues --- 0.47149 0.49411 0.51744 0.53348 0.89474 Eigenvalues --- 1.07573 RFO step: Lambda=-9.26105998D-02 EMin= 1.57164749D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.685 Iteration 1 RMS(Cart)= 0.05929366 RMS(Int)= 0.00173837 Iteration 2 RMS(Cart)= 0.00161944 RMS(Int)= 0.00099558 Iteration 3 RMS(Cart)= 0.00000289 RMS(Int)= 0.00099558 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00099558 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55874 0.00982 0.00000 0.01102 0.01104 2.56979 R2 2.73752 -0.01589 0.00000 -0.02151 -0.02143 2.71609 R3 2.06001 -0.00032 0.00000 -0.00050 -0.00050 2.05951 R4 2.76010 -0.01452 0.00000 -0.02234 -0.02239 2.73771 R5 2.05905 0.00006 0.00000 0.00009 0.00009 2.05914 R6 2.75962 -0.02732 0.00000 -0.04322 -0.04329 2.71632 R7 2.59702 0.07969 0.00000 0.09064 0.09035 2.68737 R8 2.75834 -0.01375 0.00000 -0.02089 -0.02092 2.73743 R9 2.58601 0.06999 0.00000 0.07955 0.07985 2.66586 R10 2.55790 0.00997 0.00000 0.01137 0.01143 2.56933 R11 2.06050 -0.00035 0.00000 -0.00054 -0.00054 2.05997 R12 2.05568 -0.00007 0.00000 -0.00011 -0.00011 2.05557 R13 2.69451 0.02556 0.00000 0.01500 0.01500 2.70950 R14 2.74357 0.06738 0.00000 0.04426 0.04420 2.78777 R15 3.40151 0.10109 0.00000 0.20151 0.20147 3.60298 R16 3.27309 0.02015 0.00000 0.04920 0.04927 3.32237 R17 2.04710 0.00169 0.00000 0.00258 0.00258 2.04968 R18 2.04948 0.01312 0.00000 0.02012 0.02012 2.06959 R19 2.04794 0.01898 0.00000 0.02903 0.02903 2.07696 R20 2.04601 0.01307 0.00000 0.01994 0.01994 2.06595 A1 2.10862 -0.00405 0.00000 -0.00647 -0.00647 2.10215 A2 2.12096 0.00194 0.00000 0.00301 0.00301 2.12397 A3 2.05359 0.00210 0.00000 0.00344 0.00344 2.05704 A4 2.12232 -0.00048 0.00000 -0.00177 -0.00191 2.12041 A5 2.11815 0.00014 0.00000 0.00063 0.00070 2.11884 A6 2.04272 0.00033 0.00000 0.00114 0.00121 2.04393 A7 2.05205 0.00519 0.00000 0.00993 0.01016 2.06221 A8 2.10225 0.00248 0.00000 0.00819 0.00870 2.11096 A9 2.12207 -0.00799 0.00000 -0.02042 -0.02135 2.10072 A10 2.06088 0.00234 0.00000 0.00200 0.00195 2.06283 A11 2.11244 -0.00064 0.00000 -0.00301 -0.00337 2.10907 A12 2.10316 -0.00189 0.00000 -0.00020 0.00017 2.10333 A13 2.12376 0.00037 0.00000 0.00079 0.00071 2.12447 A14 2.04142 -0.00009 0.00000 -0.00012 -0.00008 2.04133 A15 2.11796 -0.00027 0.00000 -0.00065 -0.00061 2.11735 A16 2.09827 -0.00336 0.00000 -0.00453 -0.00449 2.09378 A17 2.05757 0.00168 0.00000 0.00226 0.00224 2.05981 A18 2.12732 0.00167 0.00000 0.00223 0.00221 2.12953 A19 2.27715 -0.00073 0.00000 -0.00570 -0.00610 2.27106 A20 1.83784 0.00901 0.00000 0.02128 0.02133 1.85916 A21 1.67787 -0.00672 0.00000 -0.00314 -0.00321 1.67466 A22 2.29750 -0.01936 0.00000 -0.04480 -0.04502 2.25248 A23 1.61113 0.02997 0.00000 0.07515 0.07610 1.68723 A24 2.13290 -0.00656 0.00000 -0.01800 -0.01919 2.11371 A25 2.16415 0.00618 0.00000 0.01100 0.00649 2.17065 A26 1.94238 -0.02122 0.00000 -0.04376 -0.04370 1.89868 A27 1.27386 0.01394 0.00000 0.07156 0.07132 1.34518 A28 1.97862 -0.00282 0.00000 -0.00712 -0.00814 1.97047 A29 1.66523 0.01231 0.00000 0.04333 0.04312 1.70835 A30 2.14318 -0.00302 0.00000 -0.01854 -0.02293 2.12025 A31 2.11786 -0.00757 0.00000 -0.02361 -0.02672 2.09114 A32 1.55012 0.01008 0.00000 0.05703 0.05798 1.60810 A33 1.81884 0.00938 0.00000 0.04342 0.04400 1.86284 A34 1.96302 -0.00102 0.00000 -0.01037 -0.01466 1.94836 D1 0.01471 0.00067 0.00000 0.00414 0.00416 0.01888 D2 -3.12844 0.00044 0.00000 0.00575 0.00586 -3.12257 D3 -3.13225 0.00033 0.00000 0.00027 0.00023 -3.13202 D4 0.00778 0.00010 0.00000 0.00188 0.00193 0.00971 D5 -0.00156 0.00057 0.00000 0.00098 0.00092 -0.00064 D6 3.13266 -0.00032 0.00000 -0.00309 -0.00312 3.12954 D7 -3.13798 0.00089 0.00000 0.00471 0.00470 -3.13328 D8 -0.00376 0.00001 0.00000 0.00064 0.00066 -0.00310 D9 -0.00306 -0.00194 0.00000 -0.00695 -0.00696 -0.01002 D10 -3.02151 0.00147 0.00000 0.01521 0.01554 -3.00597 D11 3.14003 -0.00172 0.00000 -0.00850 -0.00859 3.13144 D12 0.12157 0.00169 0.00000 0.01366 0.01391 0.13549 D13 -0.02039 0.00188 0.00000 0.00464 0.00458 -0.01581 D14 -3.03838 0.00377 0.00000 0.01578 0.01556 -3.02282 D15 2.99658 -0.00077 0.00000 -0.01561 -0.01555 2.98103 D16 -0.02141 0.00112 0.00000 -0.00447 -0.00457 -0.02598 D17 1.87746 0.00505 0.00000 0.01827 0.01808 1.89554 D18 -2.79859 0.02473 0.00000 0.11234 0.11103 -2.68757 D19 -0.04711 -0.01231 0.00000 -0.05646 -0.05534 -0.10245 D20 -1.13597 0.00762 0.00000 0.03905 0.03877 -1.09721 D21 0.47116 0.02730 0.00000 0.13313 0.13171 0.60287 D22 -3.06054 -0.00975 0.00000 -0.03568 -0.03466 -3.09520 D23 0.03408 -0.00074 0.00000 0.00016 0.00025 0.03434 D24 -3.11819 0.00011 0.00000 0.00245 0.00246 -3.11573 D25 3.05276 -0.00254 0.00000 -0.01112 -0.01094 3.04182 D26 -0.09952 -0.00169 0.00000 -0.00883 -0.00873 -0.10825 D27 0.86276 0.01165 0.00000 0.01985 0.02001 0.88277 D28 2.90580 0.00480 0.00000 0.01380 0.01371 2.91951 D29 -0.37598 -0.02517 0.00000 -0.11801 -0.11795 -0.49393 D30 -2.15225 0.01329 0.00000 0.03111 0.03113 -2.12113 D31 -0.10921 0.00644 0.00000 0.02506 0.02482 -0.08439 D32 2.89219 -0.02352 0.00000 -0.10675 -0.10684 2.78536 D33 -0.02332 -0.00044 0.00000 -0.00302 -0.00304 -0.02635 D34 3.12595 0.00049 0.00000 0.00122 0.00117 3.12712 D35 3.12943 -0.00132 0.00000 -0.00542 -0.00535 3.12408 D36 -0.00449 -0.00040 0.00000 -0.00117 -0.00114 -0.00563 D37 1.68373 0.00966 0.00000 0.03797 0.03780 1.72153 D38 -0.34331 0.00400 0.00000 0.01397 0.01406 -0.32925 D39 -1.24491 0.00071 0.00000 -0.00483 -0.00494 -1.24985 D40 2.89440 0.00229 0.00000 0.00656 0.00630 2.90071 D41 0.92389 -0.00013 0.00000 -0.00157 -0.00163 0.92226 D42 1.11000 0.00040 0.00000 -0.00373 -0.00419 1.10582 D43 -1.03387 0.00198 0.00000 0.00765 0.00706 -1.02681 D44 -3.00439 -0.00044 0.00000 -0.00047 -0.00087 -3.00526 D45 -0.62402 0.00431 0.00000 0.01586 0.01328 -0.61074 D46 -2.82365 0.00343 0.00000 0.01225 0.01203 -2.81162 D47 1.55677 -0.00179 0.00000 -0.01022 -0.00679 1.54998 Item Value Threshold Converged? Maximum Force 0.101093 0.000450 NO RMS Force 0.018751 0.000300 NO Maximum Displacement 0.315811 0.001800 NO RMS Displacement 0.059680 0.001200 NO Predicted change in Energy=-4.889641D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.030082 0.644569 -0.196979 2 6 0 -0.935810 0.411151 0.575896 3 6 0 0.000162 1.467957 0.901391 4 6 0 -0.249222 2.781333 0.373174 5 6 0 -1.411101 2.970132 -0.471094 6 6 0 -2.275736 1.954559 -0.734935 7 1 0 -2.741014 -0.145945 -0.436627 8 1 0 -0.725090 -0.579747 0.977207 9 1 0 -1.567299 3.968097 -0.880920 10 1 0 -3.156755 2.094363 -1.357414 11 8 0 2.207225 0.391893 -0.807425 12 16 0 2.400312 1.484002 0.101321 13 8 0 2.086630 2.917062 -0.054315 14 6 0 0.695337 3.816775 0.533741 15 1 0 0.614371 4.741179 -0.027843 16 1 0 1.401789 3.885317 1.367797 17 6 0 1.222388 1.182166 1.569847 18 1 0 1.730117 1.937806 2.185639 19 1 0 1.421128 0.169147 1.929708 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.359872 0.000000 3 C 2.450769 1.448733 0.000000 4 C 2.839419 2.475937 1.437415 0.000000 5 C 2.422091 2.805438 2.476270 1.448585 0.000000 6 C 1.437295 2.428125 2.845005 2.453207 1.359631 7 H 1.089848 2.143437 3.450944 3.928583 3.388184 8 H 2.140249 1.089647 2.173667 3.447922 3.894847 9 H 3.424585 3.895249 3.447357 2.172209 1.090087 10 H 2.172074 3.391680 3.932011 3.452624 2.144724 11 O 4.288503 3.434038 2.991504 3.624551 4.455639 12 S 4.519072 3.536374 2.530038 2.962600 4.130752 13 O 4.704455 3.976418 2.714154 2.378523 3.522875 14 C 4.245557 3.776334 2.476971 1.410714 2.482656 15 H 4.878929 4.638610 3.457559 2.178899 2.726832 16 H 4.972796 4.261608 2.832971 2.221236 3.483021 17 C 3.740219 2.498043 1.422092 2.480926 3.781207 18 H 4.635560 3.468301 2.205175 2.813245 4.241601 19 H 4.081626 2.728832 2.182542 3.469349 4.650903 6 7 8 9 10 6 C 0.000000 7 H 2.172000 0.000000 8 H 3.429087 2.500212 0.000000 9 H 2.139517 4.301203 4.984460 0.000000 10 H 1.087759 2.457574 4.302827 2.502857 0.000000 11 O 4.748065 4.991175 3.567558 5.200161 5.654483 12 S 4.773486 5.420271 3.846346 4.783039 5.777667 13 O 4.518838 5.730124 4.604073 3.890906 5.465161 14 C 3.728896 5.334161 4.641518 2.672768 4.624044 15 H 4.076512 5.942196 5.578220 2.466795 4.795287 16 H 4.655480 6.055562 4.961146 3.725462 5.604874 17 C 4.259752 4.636634 2.692254 4.642201 5.345826 18 H 4.957508 5.586529 3.718390 4.939516 6.038150 19 H 4.894366 4.798150 2.464620 5.591275 5.955556 11 12 13 14 15 11 O 0.000000 12 S 1.433807 0.000000 13 O 2.637840 1.475223 0.000000 14 C 3.976726 2.921602 1.758121 0.000000 15 H 4.696938 3.716917 2.344280 1.084645 0.000000 16 H 4.193367 2.892633 1.851736 1.095181 1.816683 17 C 2.691813 1.906615 2.528771 2.879664 3.948274 18 H 3.402339 2.235952 2.470513 2.707409 3.742097 19 H 2.856477 2.455738 3.454024 3.972492 5.038486 16 17 18 19 16 H 0.000000 17 C 2.716621 0.000000 18 H 2.137630 1.099081 0.000000 19 H 3.758462 1.093255 1.813596 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 -2.501696 -1.154343 -0.115809 2 6 0 -1.329870 -1.400243 0.528867 3 6 0 -0.368603 -0.345870 0.780044 4 6 0 -0.678485 0.979021 0.316579 5 6 0 -1.925012 1.181707 -0.392989 6 6 0 -2.808904 0.167441 -0.589444 7 1 0 -3.231077 -1.943209 -0.298733 8 1 0 -1.073337 -2.399747 0.878888 9 1 0 -2.128281 2.188867 -0.757131 10 1 0 -3.752194 0.317318 -1.109982 11 8 0 1.646593 -1.362231 -1.183395 12 16 0 1.931731 -0.292742 -0.271971 13 8 0 1.597431 1.141698 -0.355070 14 6 0 0.273704 2.016369 0.402351 15 1 0 0.129238 2.954439 -0.122633 16 1 0 1.065313 2.068092 1.157402 17 6 0 0.919440 -0.640546 1.305838 18 1 0 1.487303 0.102329 1.883461 19 1 0 1.159703 -1.661171 1.615361 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7794051 0.8874458 0.7224924 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 347.4937327308 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Exercise 3 TS comp\SJ1815outerC=Cproductendo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999886 -0.006777 0.012665 0.004639 Ang= -1.73 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.966179942475E-02 A.U. after 17 cycles NFock= 16 Conv=0.84D-08 -V/T= 0.9997 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 -0.008633603 0.009090172 -0.008094158 2 6 0.015313890 0.005956598 0.011636782 3 6 -0.036270992 0.011776553 -0.008257057 4 6 -0.028036726 -0.026362217 0.001808322 5 6 0.014248607 0.008323146 0.009943195 6 6 -0.003940905 -0.013954268 0.001488561 7 1 0.000545819 -0.000526487 0.000325578 8 1 -0.000361049 -0.000418588 -0.000393656 9 1 -0.000692087 -0.000137143 -0.000490326 10 1 0.000214501 0.000774563 -0.000212157 11 8 -0.002220199 -0.007522924 -0.009202068 12 16 0.029722162 -0.031042533 -0.008444464 13 8 -0.016744670 0.060577853 -0.016688649 14 6 0.048920820 -0.018002088 -0.009859743 15 1 0.001921711 -0.002403860 -0.003807409 16 1 -0.015916048 0.011261246 0.016452043 17 6 0.021898821 -0.006139932 0.001056882 18 1 -0.013187667 -0.001101795 0.016728806 19 1 -0.006782383 -0.000148297 0.006009517 ------------------------------------------------------------------- Cartesian Forces: Max 0.060577853 RMS 0.016254002 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.044494445 RMS 0.008447003 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= -4.41D-02 DEPred=-4.89D-02 R= 9.01D-01 TightC=F SS= 1.41D+00 RLast= 3.96D-01 DXNew= 5.0454D-01 1.1882D+00 Trust test= 9.01D-01 RLast= 3.96D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01562 0.01666 0.01692 0.01858 0.02027 Eigenvalues --- 0.02061 0.02083 0.02091 0.02265 0.02390 Eigenvalues --- 0.02497 0.05328 0.05850 0.06289 0.06841 Eigenvalues --- 0.08432 0.09094 0.10082 0.10846 0.12191 Eigenvalues --- 0.15070 0.15661 0.15999 0.15999 0.16000 Eigenvalues --- 0.16001 0.21316 0.21964 0.22004 0.22618 Eigenvalues --- 0.23345 0.24397 0.29089 0.33344 0.34770 Eigenvalues --- 0.34800 0.34859 0.35066 0.35400 0.35467 Eigenvalues --- 0.35599 0.35625 0.36455 0.36662 0.37510 Eigenvalues --- 0.47384 0.51684 0.52577 0.55875 0.85461 Eigenvalues --- 1.07306 RFO step: Lambda=-3.20423548D-02 EMin= 1.56189274D-02 Quartic linear search produced a step of 0.99462. Iteration 1 RMS(Cart)= 0.07163141 RMS(Int)= 0.02149122 Iteration 2 RMS(Cart)= 0.02255359 RMS(Int)= 0.00684586 Iteration 3 RMS(Cart)= 0.00090242 RMS(Int)= 0.00679032 Iteration 4 RMS(Cart)= 0.00001291 RMS(Int)= 0.00679031 Iteration 5 RMS(Cart)= 0.00000026 RMS(Int)= 0.00679031 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56979 0.00808 0.01099 0.01479 0.02608 2.59587 R2 2.71609 -0.00837 -0.02131 -0.00691 -0.02765 2.68844 R3 2.05951 -0.00005 -0.00050 0.00040 -0.00010 2.05941 R4 2.73771 -0.01164 -0.02227 -0.02985 -0.05239 2.68532 R5 2.05914 0.00017 0.00009 0.00072 0.00081 2.05994 R6 2.71632 -0.01662 -0.04306 -0.03607 -0.07680 2.63952 R7 2.68737 0.01893 0.08986 -0.04769 0.04254 2.72991 R8 2.73743 -0.01074 -0.02080 -0.02690 -0.04801 2.68942 R9 2.66586 0.02205 0.07942 -0.02244 0.05937 2.72523 R10 2.56933 0.00786 0.01137 0.01384 0.02546 2.59479 R11 2.05997 0.00016 -0.00053 0.00146 0.00093 2.06089 R12 2.05557 0.00005 -0.00011 0.00037 0.00026 2.05583 R13 2.70950 0.01186 0.01491 0.00215 0.01707 2.72657 R14 2.78777 0.04449 0.04396 0.03401 0.07567 2.86344 R15 3.60298 0.03329 0.20039 -0.02798 0.16947 3.77245 R16 3.32237 -0.01367 0.04901 -0.19792 -0.14813 3.17423 R17 2.04968 -0.00022 0.00256 -0.00430 -0.00173 2.04795 R18 2.06959 0.00297 0.02001 -0.01048 0.00953 2.07912 R19 2.07696 0.00252 0.02887 -0.02380 0.00507 2.08203 R20 2.06595 0.00088 0.01983 -0.02054 -0.00071 2.06524 A1 2.10215 -0.00229 -0.00644 -0.00097 -0.00716 2.09499 A2 2.12397 0.00031 0.00299 -0.00752 -0.00468 2.11929 A3 2.05704 0.00198 0.00342 0.00844 0.01172 2.06875 A4 2.12041 -0.00142 -0.00190 -0.01179 -0.01430 2.10611 A5 2.11884 0.00007 0.00069 -0.00009 0.00090 2.11974 A6 2.04393 0.00135 0.00121 0.01188 0.01337 2.05730 A7 2.06221 0.00402 0.01010 0.01298 0.02345 2.08566 A8 2.11096 -0.00232 0.00865 -0.00999 0.00139 2.11235 A9 2.10072 -0.00187 -0.02124 -0.00632 -0.03150 2.06921 A10 2.06283 0.00305 0.00194 0.01383 0.01618 2.07900 A11 2.10907 0.00042 -0.00335 -0.00876 -0.01424 2.09483 A12 2.10333 -0.00355 0.00017 -0.00610 -0.00422 2.09911 A13 2.12447 -0.00123 0.00070 -0.01263 -0.01259 2.11188 A14 2.04133 0.00148 -0.00008 0.01456 0.01481 2.05615 A15 2.11735 -0.00025 -0.00060 -0.00194 -0.00221 2.11514 A16 2.09378 -0.00213 -0.00447 -0.00157 -0.00583 2.08795 A17 2.05981 0.00191 0.00223 0.00913 0.01125 2.07106 A18 2.12953 0.00021 0.00220 -0.00760 -0.00552 2.12402 A19 2.27106 -0.00094 -0.00606 -0.02525 -0.03375 2.23730 A20 1.85916 0.00137 0.02121 -0.02665 -0.00548 1.85368 A21 1.67466 -0.00270 -0.00319 0.01074 0.00400 1.67866 A22 2.25248 -0.01252 -0.04478 -0.02187 -0.06751 2.18497 A23 1.68723 0.01437 0.07569 0.04669 0.12806 1.81529 A24 2.11371 -0.00338 -0.01909 -0.01536 -0.04170 2.07202 A25 2.17065 -0.00122 0.00646 -0.04996 -0.07574 2.09491 A26 1.89868 -0.01302 -0.04347 -0.05462 -0.09859 1.80008 A27 1.34518 0.01261 0.07094 0.16140 0.24109 1.58627 A28 1.97047 0.00079 -0.00810 0.02470 0.00644 1.97692 A29 1.70835 0.00411 0.04289 0.01848 0.06339 1.77174 A30 2.12025 -0.00443 -0.02280 -0.05589 -0.10223 2.01803 A31 2.09114 -0.00478 -0.02657 -0.02974 -0.06912 2.02202 A32 1.60810 0.00898 0.05767 0.10641 0.16900 1.77710 A33 1.86284 0.00550 0.04377 0.04828 0.09210 1.95494 A34 1.94836 -0.00036 -0.01458 -0.00358 -0.04761 1.90076 D1 0.01888 0.00025 0.00414 0.00353 0.00730 0.02618 D2 -3.12257 0.00026 0.00583 0.01012 0.01537 -3.10720 D3 -3.13202 0.00007 0.00023 -0.00301 -0.00274 -3.13477 D4 0.00971 0.00008 0.00192 0.00359 0.00532 0.01504 D5 -0.00064 0.00021 0.00092 -0.00095 0.00012 -0.00052 D6 3.12954 -0.00014 -0.00310 -0.00421 -0.00705 3.12249 D7 -3.13328 0.00039 0.00468 0.00541 0.00996 -3.12331 D8 -0.00310 0.00004 0.00066 0.00216 0.00279 -0.00031 D9 -0.01002 -0.00076 -0.00692 -0.00231 -0.00950 -0.01951 D10 -3.00597 0.00073 0.01546 0.02403 0.03866 -2.96730 D11 3.13144 -0.00077 -0.00854 -0.00863 -0.01729 3.11415 D12 0.13549 0.00072 0.01384 0.01771 0.03088 0.16636 D13 -0.01581 0.00067 0.00456 -0.00176 0.00357 -0.01224 D14 -3.02282 0.00167 0.01548 0.00729 0.02189 -3.00094 D15 2.98103 -0.00085 -0.01546 -0.02828 -0.04070 2.94034 D16 -0.02598 0.00014 -0.00455 -0.01922 -0.02238 -0.04836 D17 1.89554 0.00186 0.01799 0.02524 0.04421 1.93975 D18 -2.68757 0.01422 0.11043 0.15167 0.25076 -2.43681 D19 -0.10245 -0.00575 -0.05504 -0.03439 -0.07978 -0.18223 D20 -1.09721 0.00290 0.03856 0.05057 0.08739 -1.00982 D21 0.60287 0.01526 0.13100 0.17700 0.29394 0.89681 D22 -3.09520 -0.00471 -0.03447 -0.00906 -0.03661 -3.13180 D23 0.03434 -0.00024 0.00025 0.00422 0.00375 0.03809 D24 -3.11573 0.00007 0.00245 0.00384 0.00578 -3.10995 D25 3.04182 -0.00091 -0.01089 -0.00502 -0.01541 3.02640 D26 -0.10825 -0.00061 -0.00869 -0.00540 -0.01338 -0.12163 D27 0.88277 0.00835 0.01991 0.02537 0.04797 0.93074 D28 2.91951 0.00121 0.01364 -0.01508 -0.00231 2.91720 D29 -0.49393 -0.01663 -0.11731 -0.20241 -0.30948 -0.80341 D30 -2.12113 0.00885 0.03096 0.03312 0.06495 -2.05618 D31 -0.08439 0.00171 0.02469 -0.00734 0.01467 -0.06972 D32 2.78536 -0.01613 -0.10626 -0.19466 -0.29250 2.49285 D33 -0.02635 -0.00015 -0.00302 -0.00277 -0.00541 -0.03176 D34 3.12712 0.00021 0.00117 0.00050 0.00188 3.12900 D35 3.12408 -0.00048 -0.00532 -0.00245 -0.00759 3.11649 D36 -0.00563 -0.00012 -0.00113 0.00082 -0.00030 -0.00593 D37 1.72153 0.00126 0.03760 -0.02709 0.00978 1.73131 D38 -0.32925 0.00255 0.01398 0.01404 0.03151 -0.29774 D39 -1.24985 0.00136 -0.00492 0.01809 0.01269 -1.23717 D40 2.90071 0.00366 0.00627 0.05266 0.05836 2.95907 D41 0.92226 0.00001 -0.00162 0.01166 0.00858 0.93084 D42 1.10582 -0.00050 -0.00417 -0.01673 -0.02569 1.08013 D43 -1.02681 0.00179 0.00702 0.01784 0.01999 -1.00683 D44 -3.00526 -0.00185 -0.00087 -0.02316 -0.02979 -3.03505 D45 -0.61074 0.00068 0.01321 -0.00521 -0.00386 -0.61460 D46 -2.81162 0.00233 0.01196 0.00992 0.02366 -2.78797 D47 1.54998 -0.00358 -0.00675 -0.06779 -0.04728 1.50271 Item Value Threshold Converged? Maximum Force 0.044494 0.000450 NO RMS Force 0.008447 0.000300 NO Maximum Displacement 0.313379 0.001800 NO RMS Displacement 0.086606 0.001200 NO Predicted change in Energy=-2.080583D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.068479 0.655068 -0.157369 2 6 0 -0.958370 0.414821 0.615238 3 6 0 -0.033051 1.455510 0.898126 4 6 0 -0.245468 2.728640 0.364280 5 6 0 -1.379818 2.951055 -0.465918 6 6 0 -2.285152 1.947964 -0.710040 7 1 0 -2.789295 -0.132288 -0.376788 8 1 0 -0.753060 -0.574702 1.023838 9 1 0 -1.508638 3.945026 -0.895787 10 1 0 -3.162165 2.108737 -1.333356 11 8 0 2.331962 0.491769 -0.929076 12 16 0 2.509418 1.552906 0.032318 13 8 0 2.154715 3.018767 -0.114219 14 6 0 0.768883 3.745139 0.496809 15 1 0 0.681997 4.647948 -0.096361 16 1 0 1.261494 3.908232 1.466977 17 6 0 1.237971 1.172170 1.523511 18 1 0 1.564284 1.894900 2.288403 19 1 0 1.360123 0.160155 1.917582 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.373675 0.000000 3 C 2.428527 1.421012 0.000000 4 C 2.809838 2.434126 1.396772 0.000000 5 C 2.416819 2.789086 2.431265 1.423182 0.000000 6 C 1.422664 2.422239 2.810812 2.433912 1.373105 7 H 1.089794 2.153075 3.426863 3.899378 3.391397 8 H 2.153581 1.090074 2.157772 3.406573 3.878552 9 H 3.417968 3.879219 3.404874 2.159389 1.090578 10 H 2.166159 3.394567 3.898406 3.431234 2.153766 11 O 4.470579 3.635534 3.140183 3.649590 4.476596 12 S 4.668965 3.696023 2.687612 3.013627 4.162838 13 O 4.839866 4.123583 2.873140 2.464551 3.552633 14 C 4.245834 3.753458 2.458974 1.442131 2.484819 15 H 4.848911 4.595274 3.419351 2.180854 2.695756 16 H 4.930548 4.225776 2.831128 2.208691 3.410103 17 C 3.745045 2.494484 1.444605 2.442745 3.738325 18 H 4.551478 3.369554 2.162733 2.769941 4.167671 19 H 4.038028 2.671397 2.158279 3.404084 4.580117 6 7 8 9 10 6 C 0.000000 7 H 2.166256 0.000000 8 H 3.423081 2.510724 0.000000 9 H 2.150752 4.305105 4.968279 0.000000 10 H 1.087898 2.465004 4.308247 2.509497 0.000000 11 O 4.846258 5.188616 3.803760 5.164910 5.741381 12 S 4.867758 5.575267 4.019153 4.767430 5.860108 13 O 4.605870 5.868673 4.760604 3.858621 5.530249 14 C 3.743455 5.334627 4.610325 2.677009 4.634701 15 H 4.058385 5.914319 5.530851 2.435583 4.770255 16 H 4.600082 6.011170 4.934724 3.641104 5.536137 17 C 4.242994 4.640217 2.695448 4.591905 5.329169 18 H 4.879716 5.492394 3.614989 4.876979 5.958371 19 H 4.836185 4.750508 2.409219 5.519971 5.900564 11 12 13 14 15 11 O 0.000000 12 S 1.442838 0.000000 13 O 2.661039 1.515267 0.000000 14 C 3.880822 2.837446 1.679733 0.000000 15 H 4.548585 3.596570 2.196235 1.083727 0.000000 16 H 4.308038 3.027065 2.022171 1.100223 1.824013 17 C 2.770369 1.996295 2.632964 2.809685 3.874807 18 H 3.593087 2.469850 2.717402 2.695525 3.747640 19 H 3.026202 2.610527 3.596005 3.901316 4.965492 16 17 18 19 16 H 0.000000 17 C 2.736747 0.000000 18 H 2.195433 1.101762 0.000000 19 H 3.776355 1.092880 1.785646 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 -2.604920 -1.064891 -0.180200 2 6 0 -1.454654 -1.380448 0.501192 3 6 0 -0.480268 -0.384135 0.779055 4 6 0 -0.686845 0.923277 0.332991 5 6 0 -1.865633 1.225059 -0.405138 6 6 0 -2.816352 0.263458 -0.643620 7 1 0 -3.363158 -1.817782 -0.394399 8 1 0 -1.254406 -2.397369 0.838881 9 1 0 -1.990851 2.245523 -0.768915 10 1 0 -3.726858 0.484538 -1.196453 11 8 0 1.727987 -1.305645 -1.254458 12 16 0 2.001687 -0.307498 -0.249187 13 8 0 1.684731 1.173713 -0.289037 14 6 0 0.365699 1.901702 0.453721 15 1 0 0.268698 2.839510 -0.080668 16 1 0 0.925852 1.994380 1.396128 17 6 0 0.819453 -0.738627 1.300537 18 1 0 1.217998 -0.070918 2.081053 19 1 0 0.935100 -1.774833 1.628091 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7981903 0.8435572 0.7049622 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 345.6103241179 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Exercise 3 TS comp\SJ1815outerC=Cproductendo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999625 -0.020335 0.013151 0.012820 Ang= -3.14 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) = -0.408238853840E-01 A.U. after 18 cycles NFock= 17 Conv=0.53D-08 -V/T= 0.9988 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004857767 0.004216402 -0.004247109 2 6 0.000565147 -0.004146278 0.005844473 3 6 -0.001347820 -0.008838236 -0.003030568 4 6 -0.013875284 0.003590977 -0.008993153 5 6 0.001348388 0.007802971 0.002336687 6 6 -0.003131630 -0.007506770 0.000750562 7 1 0.000643848 -0.000519786 0.000567955 8 1 -0.001441837 -0.000619647 -0.000774043 9 1 -0.001425097 -0.000466976 -0.000900552 10 1 0.000383529 0.000975383 -0.000076738 11 8 -0.004611465 -0.000133842 -0.001436422 12 16 0.004238372 -0.035724263 0.021669268 13 8 -0.044728217 0.054801772 0.006464511 14 6 0.054704981 -0.017798700 -0.011353689 15 1 0.001759379 0.001199220 -0.003274904 16 1 -0.009118224 0.004198890 0.002700427 17 6 0.019475500 0.002084421 -0.004052908 18 1 -0.001189451 -0.003634740 0.000243264 19 1 0.002607649 0.000519202 -0.002437061 ------------------------------------------------------------------- Cartesian Forces: Max 0.054801772 RMS 0.014174205 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.041149489 RMS 0.006605220 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 DE= -3.12D-02 DEPred=-2.08D-02 R= 1.50D+00 TightC=F SS= 1.41D+00 RLast= 7.78D-01 DXNew= 8.4853D-01 2.3336D+00 Trust test= 1.50D+00 RLast= 7.78D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01519 0.01638 0.01665 0.01855 0.01999 Eigenvalues --- 0.02022 0.02081 0.02091 0.02210 0.02307 Eigenvalues --- 0.02409 0.03746 0.05787 0.06502 0.07562 Eigenvalues --- 0.08432 0.09347 0.09658 0.11100 0.12011 Eigenvalues --- 0.14105 0.15346 0.15996 0.15999 0.16000 Eigenvalues --- 0.16002 0.21447 0.21994 0.22148 0.22699 Eigenvalues --- 0.23450 0.24309 0.32609 0.34770 0.34800 Eigenvalues --- 0.34859 0.35066 0.35347 0.35464 0.35516 Eigenvalues --- 0.35623 0.36000 0.36527 0.37251 0.41359 Eigenvalues --- 0.47301 0.51083 0.51649 0.55222 0.84098 Eigenvalues --- 1.07476 RFO step: Lambda=-2.11185349D-02 EMin= 1.51880874D-02 Quartic linear search produced a step of 0.37489. Iteration 1 RMS(Cart)= 0.06358088 RMS(Int)= 0.01412352 Iteration 2 RMS(Cart)= 0.01207903 RMS(Int)= 0.00482899 Iteration 3 RMS(Cart)= 0.00023983 RMS(Int)= 0.00482489 Iteration 4 RMS(Cart)= 0.00000386 RMS(Int)= 0.00482489 Iteration 5 RMS(Cart)= 0.00000007 RMS(Int)= 0.00482489 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59587 0.00530 0.00978 0.01458 0.02458 2.62045 R2 2.68844 -0.00164 -0.01037 -0.01025 -0.02022 2.66822 R3 2.05941 -0.00016 -0.00004 -0.00069 -0.00072 2.05869 R4 2.68532 0.00462 -0.01964 0.00952 -0.01030 2.67502 R5 2.05994 0.00000 0.00030 0.00002 0.00032 2.06026 R6 2.63952 0.01474 -0.02879 0.03595 0.01032 2.64983 R7 2.72991 0.01200 0.01595 0.05096 0.06778 2.79769 R8 2.68942 0.00195 -0.01800 0.00103 -0.01716 2.67226 R9 2.72523 0.01454 0.02226 0.05307 0.07769 2.80292 R10 2.59479 0.00565 0.00955 0.01525 0.02497 2.61976 R11 2.06089 0.00010 0.00035 0.00018 0.00053 2.06142 R12 2.05583 -0.00012 0.00010 -0.00044 -0.00034 2.05549 R13 2.72657 0.00162 0.00640 0.00538 0.01178 2.73835 R14 2.86344 0.03738 0.02837 0.05863 0.08419 2.94763 R15 3.77245 -0.01737 0.06353 -0.02466 0.03581 3.80826 R16 3.17423 -0.04115 -0.05553 -0.25241 -0.30742 2.86681 R17 2.04795 0.00265 -0.00065 0.00945 0.00880 2.05675 R18 2.07912 -0.00108 0.00357 0.00157 0.00514 2.08426 R19 2.08203 -0.00257 0.00190 -0.00100 0.00090 2.08293 R20 2.06524 -0.00107 -0.00027 0.00166 0.00140 2.06664 A1 2.09499 0.00201 -0.00268 0.00721 0.00484 2.09983 A2 2.11929 -0.00202 -0.00175 -0.01038 -0.01230 2.10699 A3 2.06875 0.00001 0.00439 0.00319 0.00742 2.07618 A4 2.10611 -0.00079 -0.00536 -0.00570 -0.01136 2.09475 A5 2.11974 -0.00141 0.00034 -0.00939 -0.00890 2.11084 A6 2.05730 0.00220 0.00501 0.01511 0.02026 2.07756 A7 2.08566 -0.00216 0.00879 -0.00502 0.00374 2.08940 A8 2.11235 0.00248 0.00052 0.01820 0.02007 2.13242 A9 2.06921 -0.00030 -0.01181 -0.01147 -0.02455 2.04466 A10 2.07900 0.00001 0.00606 0.00356 0.00968 2.08869 A11 2.09483 -0.00163 -0.00534 -0.01525 -0.02081 2.07402 A12 2.09911 0.00162 -0.00158 0.01332 0.01205 2.11115 A13 2.11188 -0.00112 -0.00472 -0.00753 -0.01257 2.09931 A14 2.05615 0.00236 0.00555 0.01591 0.02162 2.07777 A15 2.11514 -0.00124 -0.00083 -0.00838 -0.00905 2.10609 A16 2.08795 0.00204 -0.00219 0.00748 0.00557 2.09352 A17 2.07106 0.00005 0.00422 0.00333 0.00741 2.07848 A18 2.12402 -0.00209 -0.00207 -0.01083 -0.01305 2.11097 A19 2.23730 -0.00297 -0.01265 -0.03776 -0.05285 2.18445 A20 1.85368 -0.00300 -0.00205 -0.02364 -0.02643 1.82725 A21 1.67866 0.00279 0.00150 0.01791 0.01554 1.69420 A22 2.18497 -0.00022 -0.02531 0.00539 -0.02014 2.16483 A23 1.81529 0.00279 0.04801 0.05104 0.10125 1.91654 A24 2.07202 -0.00075 -0.01563 -0.01317 -0.03352 2.03849 A25 2.09491 -0.00241 -0.02839 -0.03299 -0.08645 2.00846 A26 1.80008 -0.00300 -0.03696 -0.03717 -0.07377 1.72631 A27 1.58627 0.00556 0.09038 0.08786 0.18540 1.77167 A28 1.97692 0.00023 0.00242 -0.01008 -0.01825 1.95867 A29 1.77174 -0.00262 0.02376 -0.00026 0.02462 1.79636 A30 2.01803 0.00114 -0.03832 -0.00051 -0.05013 1.96790 A31 2.02202 0.00170 -0.02591 0.00574 -0.02348 1.99853 A32 1.77710 0.00019 0.06335 0.01479 0.08134 1.85844 A33 1.95494 0.00027 0.03453 0.00119 0.03410 1.98904 A34 1.90076 -0.00097 -0.01785 -0.01773 -0.04898 1.85178 D1 0.02618 0.00011 0.00274 0.00069 0.00286 0.02904 D2 -3.10720 0.00000 0.00576 -0.00287 0.00206 -3.10515 D3 -3.13477 0.00008 -0.00103 0.00195 0.00090 -3.13387 D4 0.01504 -0.00003 0.00200 -0.00160 0.00009 0.01513 D5 -0.00052 0.00002 0.00005 0.00157 0.00183 0.00131 D6 3.12249 -0.00009 -0.00264 0.00053 -0.00171 3.12078 D7 -3.12331 0.00008 0.00374 0.00050 0.00397 -3.11934 D8 -0.00031 -0.00003 0.00105 -0.00054 0.00043 0.00013 D9 -0.01951 -0.00009 -0.00356 -0.00366 -0.00713 -0.02665 D10 -2.96730 -0.00020 0.01449 -0.01264 0.00010 -2.96720 D11 3.11415 0.00000 -0.00648 -0.00034 -0.00647 3.10768 D12 0.16636 -0.00010 0.01158 -0.00931 0.00076 0.16712 D13 -0.01224 0.00000 0.00134 0.00444 0.00651 -0.00573 D14 -3.00094 -0.00015 0.00820 -0.00879 -0.00150 -3.00243 D15 2.94034 0.00042 -0.01526 0.01648 0.00443 2.94476 D16 -0.04836 0.00028 -0.00839 0.00325 -0.00358 -0.05194 D17 1.93975 0.00287 0.01657 0.06505 0.08143 2.02119 D18 -2.43681 0.00201 0.09401 0.08206 0.17010 -2.26671 D19 -0.18223 0.00344 -0.02991 0.06069 0.03511 -0.14712 D20 -1.00982 0.00297 0.03276 0.05549 0.08557 -0.92425 D21 0.89681 0.00211 0.11019 0.07251 0.17424 1.07104 D22 -3.13180 0.00354 -0.01372 0.05113 0.03925 -3.09255 D23 0.03809 0.00010 0.00141 -0.00241 -0.00199 0.03610 D24 -3.10995 0.00006 0.00217 -0.00237 -0.00090 -3.11084 D25 3.02640 -0.00005 -0.00578 0.00829 0.00325 3.02965 D26 -0.12163 -0.00008 -0.00502 0.00833 0.00434 -0.11729 D27 0.93074 0.00071 0.01798 0.00295 0.02363 0.95437 D28 2.91720 -0.00145 -0.00086 -0.01414 -0.01693 2.90028 D29 -0.80341 -0.00692 -0.11602 -0.12356 -0.22748 -1.03089 D30 -2.05618 0.00071 0.02435 -0.00954 0.01578 -2.04040 D31 -0.06972 -0.00145 0.00550 -0.02662 -0.02478 -0.09450 D32 2.49285 -0.00692 -0.10966 -0.13605 -0.23533 2.25753 D33 -0.03176 -0.00016 -0.00203 -0.00076 -0.00222 -0.03398 D34 3.12900 -0.00007 0.00070 0.00015 0.00115 3.13015 D35 3.11649 -0.00014 -0.00284 -0.00089 -0.00344 3.11305 D36 -0.00593 -0.00005 -0.00011 0.00002 -0.00007 -0.00600 D37 1.73131 -0.00403 0.00367 -0.03210 -0.02851 1.70280 D38 -0.29774 -0.00100 0.01181 0.00284 0.01822 -0.27952 D39 -1.23717 0.00180 0.00476 0.02007 0.02348 -1.21368 D40 2.95907 0.00144 0.02188 0.01549 0.03706 2.99612 D41 0.93084 0.00234 0.00322 0.02740 0.03002 0.96086 D42 1.08013 -0.00139 -0.00963 -0.02323 -0.03835 1.04178 D43 -1.00683 -0.00176 0.00749 -0.02781 -0.02477 -1.03160 D44 -3.03505 -0.00085 -0.01117 -0.01591 -0.03182 -3.06687 D45 -0.61460 -0.00192 -0.00145 -0.00639 -0.01597 -0.63056 D46 -2.78797 -0.00096 0.00887 0.00245 0.01436 -2.77360 D47 1.50271 -0.00229 -0.01772 -0.00569 -0.00025 1.50246 Item Value Threshold Converged? Maximum Force 0.041149 0.000450 NO RMS Force 0.006605 0.000300 NO Maximum Displacement 0.227628 0.001800 NO RMS Displacement 0.069324 0.001200 NO Predicted change in Energy=-1.508698D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.111119 0.664608 -0.129647 2 6 0 -0.986709 0.397873 0.636799 3 6 0 -0.041265 1.421206 0.887265 4 6 0 -0.231085 2.694211 0.330777 5 6 0 -1.361976 2.941686 -0.481329 6 6 0 -2.302243 1.945184 -0.692881 7 1 0 -2.849629 -0.112445 -0.323570 8 1 0 -0.811857 -0.596400 1.048478 9 1 0 -1.484476 3.927204 -0.932680 10 1 0 -3.181497 2.126946 -1.306891 11 8 0 2.392383 0.612224 -0.962358 12 16 0 2.574045 1.633865 0.049108 13 8 0 2.147402 3.127190 -0.095766 14 6 0 0.853939 3.697933 0.454372 15 1 0 0.778449 4.582217 -0.175650 16 1 0 1.145361 3.946312 1.488715 17 6 0 1.273644 1.144865 1.508919 18 1 0 1.492087 1.812053 2.358668 19 1 0 1.391898 0.125084 1.885841 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386682 0.000000 3 C 2.427106 1.415559 0.000000 4 C 2.804605 2.436757 1.402231 0.000000 5 C 2.422804 2.803929 2.434991 1.414098 0.000000 6 C 1.411961 2.427520 2.807746 2.428707 1.386316 7 H 1.089410 2.157129 3.421273 3.893875 3.400840 8 H 2.160140 1.090244 2.165765 3.417676 3.893712 9 H 3.417905 3.894511 3.416882 2.165083 1.090857 10 H 2.161028 3.403633 3.895310 3.421794 2.157779 11 O 4.580140 3.744531 3.161993 3.590188 4.444434 12 S 4.787711 3.814711 2.754556 3.012047 4.181389 13 O 4.919396 4.220009 2.943976 2.454915 3.535364 14 C 4.281788 3.783075 2.484406 1.483243 2.521453 15 H 4.868200 4.613522 3.434197 2.200044 2.714074 16 H 4.898300 4.226453 2.854117 2.191616 3.343215 17 C 3.791065 2.535308 1.480475 2.460223 3.759806 18 H 4.526747 3.333042 2.160777 2.803545 4.181785 19 H 4.077304 2.700424 2.175096 3.413606 4.595711 6 7 8 9 10 6 C 0.000000 7 H 2.160985 0.000000 8 H 3.422460 2.503845 0.000000 9 H 2.157464 4.307368 4.984014 0.000000 10 H 1.087719 2.468183 4.310402 2.502167 0.000000 11 O 4.887629 5.330280 3.971321 5.100981 5.786296 12 S 4.942231 5.710054 4.175782 4.763917 5.933643 13 O 4.642524 5.959651 4.891997 3.811953 5.555580 14 C 3.788114 5.370343 4.644258 2.728491 4.674910 15 H 4.088047 5.935038 5.553885 2.474462 4.794708 16 H 4.544211 5.976439 4.965958 3.574852 5.463259 17 C 4.274974 4.684040 2.755599 4.616280 5.361115 18 H 4.870998 5.454227 3.581257 4.915970 5.947929 19 H 4.858935 4.788368 2.465411 5.538384 5.925953 11 12 13 14 15 11 O 0.000000 12 S 1.449073 0.000000 13 O 2.671339 1.559819 0.000000 14 C 3.727671 2.717238 1.517052 0.000000 15 H 4.357124 3.459402 1.999379 1.088387 0.000000 16 H 4.321917 3.075877 2.045881 1.102944 1.819097 17 C 2.764505 2.015244 2.695937 2.793989 3.859842 18 H 3.644082 2.556648 2.860642 2.755017 3.821761 19 H 3.057861 2.654708 3.675621 3.886354 4.948949 16 17 18 19 16 H 0.000000 17 C 2.804455 0.000000 18 H 2.330686 1.102239 0.000000 19 H 3.849710 1.093621 1.754841 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 -2.701338 -0.968812 -0.217286 2 6 0 -1.555665 -1.389509 0.440995 3 6 0 -0.529955 -0.461215 0.740986 4 6 0 -0.664207 0.876138 0.341343 5 6 0 -1.820260 1.283338 -0.363926 6 6 0 -2.836760 0.376897 -0.622704 7 1 0 -3.500930 -1.672011 -0.447455 8 1 0 -1.425634 -2.433052 0.728644 9 1 0 -1.901015 2.319515 -0.695264 10 1 0 -3.735306 0.680951 -1.154962 11 8 0 1.733068 -1.201609 -1.339577 12 16 0 2.041479 -0.314959 -0.235700 13 8 0 1.709909 1.208452 -0.187571 14 6 0 0.491931 1.790899 0.504334 15 1 0 0.440878 2.744178 -0.018387 16 1 0 0.858329 1.901459 1.538749 17 6 0 0.796518 -0.886600 1.242308 18 1 0 1.108172 -0.335244 2.144421 19 1 0 0.866449 -1.948009 1.496330 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8293084 0.8200166 0.6919668 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.7325242067 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Exercise 3 TS comp\SJ1815outerC=Cproductendo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999420 -0.031602 0.003129 0.012289 Ang= -3.90 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) = -0.587747827685E-01 A.U. after 18 cycles NFock= 17 Conv=0.36D-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 -0.000668234 0.002831603 -0.000964898 2 6 0.001269411 0.001930826 0.004802611 3 6 0.012695785 -0.008728485 -0.004393332 4 6 -0.003727540 0.004030516 -0.009248648 5 6 0.001888278 0.003288935 0.004976088 6 6 -0.000160858 -0.003482492 0.001346171 7 1 0.000487144 -0.000516310 0.000474973 8 1 -0.000700874 0.000715207 -0.000785578 9 1 -0.000474532 -0.001055745 -0.000121772 10 1 0.000212285 0.000835843 -0.000146864 11 8 -0.003950856 0.003305709 0.000430619 12 16 -0.004357381 -0.043353279 0.030815612 13 8 -0.028654515 0.033005143 0.005844563 14 6 0.024273794 -0.010596175 -0.008329962 15 1 -0.005689768 0.006725444 -0.001587921 16 1 -0.003939338 0.002227626 0.000659746 17 6 0.004731564 0.009753769 -0.012897698 18 1 0.002542071 -0.001509223 -0.004187113 19 1 0.004223566 0.000591090 -0.006686596 ------------------------------------------------------------------- Cartesian Forces: Max 0.043353279 RMS 0.010705054 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.033746185 RMS 0.005633245 Search for a local minimum. Step number 4 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -1.80D-02 DEPred=-1.51D-02 R= 1.19D+00 TightC=F SS= 1.41D+00 RLast= 6.24D-01 DXNew= 1.4270D+00 1.8712D+00 Trust test= 1.19D+00 RLast= 6.24D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01503 0.01624 0.01641 0.01843 0.01866 Eigenvalues --- 0.02010 0.02064 0.02074 0.02152 0.02287 Eigenvalues --- 0.02393 0.03833 0.05679 0.06972 0.07390 Eigenvalues --- 0.08727 0.09467 0.09975 0.11413 0.11971 Eigenvalues --- 0.15163 0.15649 0.15995 0.16000 0.16002 Eigenvalues --- 0.16091 0.21291 0.21997 0.22075 0.22735 Eigenvalues --- 0.23510 0.24344 0.31173 0.34772 0.34799 Eigenvalues --- 0.34861 0.35066 0.35213 0.35430 0.35524 Eigenvalues --- 0.35631 0.35812 0.36308 0.36787 0.38588 Eigenvalues --- 0.47051 0.51631 0.52417 0.56661 0.79603 Eigenvalues --- 1.07500 RFO step: Lambda=-9.95061407D-03 EMin= 1.50328491D-02 Quartic linear search produced a step of 0.25256. Iteration 1 RMS(Cart)= 0.03887694 RMS(Int)= 0.00229620 Iteration 2 RMS(Cart)= 0.00179219 RMS(Int)= 0.00137077 Iteration 3 RMS(Cart)= 0.00000446 RMS(Int)= 0.00137076 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00137076 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62045 -0.00013 0.00621 0.00234 0.00857 2.62901 R2 2.66822 -0.00219 -0.00511 -0.01096 -0.01608 2.65214 R3 2.05869 -0.00005 -0.00018 -0.00026 -0.00044 2.05825 R4 2.67502 -0.00327 -0.00260 -0.01680 -0.01938 2.65564 R5 2.06026 -0.00106 0.00008 -0.00352 -0.00344 2.05682 R6 2.64983 0.00729 0.00261 0.00604 0.00935 2.65919 R7 2.79769 -0.00703 0.01712 0.00292 0.02043 2.81812 R8 2.67226 -0.00376 -0.00434 -0.01765 -0.02200 2.65025 R9 2.80292 -0.00050 0.01962 0.01515 0.03501 2.83794 R10 2.61976 0.00048 0.00631 0.00363 0.00991 2.62966 R11 2.06142 -0.00085 0.00013 -0.00299 -0.00286 2.05856 R12 2.05549 0.00005 -0.00009 0.00016 0.00007 2.05556 R13 2.73835 -0.00214 0.00298 0.00091 0.00389 2.74224 R14 2.94763 0.03280 0.02126 0.05158 0.07227 3.01990 R15 3.80826 -0.03375 0.00904 -0.09585 -0.08727 3.72098 R16 2.86681 -0.01955 -0.07764 -0.07921 -0.15692 2.70989 R17 2.05675 0.00678 0.00222 0.02243 0.02466 2.08141 R18 2.08426 0.00008 0.00130 0.00540 0.00670 2.09096 R19 2.08293 -0.00364 0.00023 -0.00436 -0.00414 2.07879 R20 2.06664 -0.00240 0.00035 -0.00275 -0.00239 2.06425 A1 2.09983 0.00074 0.00122 0.00103 0.00230 2.10213 A2 2.10699 -0.00125 -0.00311 -0.00598 -0.00912 2.09787 A3 2.07618 0.00052 0.00188 0.00503 0.00688 2.08305 A4 2.09475 0.00044 -0.00287 0.00002 -0.00276 2.09199 A5 2.11084 -0.00093 -0.00225 -0.00381 -0.00610 2.10474 A6 2.07756 0.00049 0.00512 0.00381 0.00888 2.08644 A7 2.08940 -0.00154 0.00094 -0.00253 -0.00181 2.08759 A8 2.13242 -0.00288 0.00507 -0.00110 0.00361 2.13603 A9 2.04466 0.00470 -0.00620 0.01187 0.00531 2.04997 A10 2.08869 0.00026 0.00245 0.00510 0.00762 2.09630 A11 2.07402 -0.00018 -0.00526 -0.00726 -0.01296 2.06106 A12 2.11115 0.00014 0.00304 0.00630 0.00924 2.12039 A13 2.09931 -0.00040 -0.00317 -0.00355 -0.00674 2.09258 A14 2.07777 0.00100 0.00546 0.00619 0.01166 2.08943 A15 2.10609 -0.00060 -0.00229 -0.00264 -0.00492 2.10117 A16 2.09352 0.00052 0.00141 0.00026 0.00167 2.09519 A17 2.07848 0.00064 0.00187 0.00545 0.00732 2.08580 A18 2.11097 -0.00116 -0.00329 -0.00561 -0.00891 2.10206 A19 2.18445 -0.00453 -0.01335 -0.04307 -0.05717 2.12727 A20 1.82725 -0.00184 -0.00668 -0.01085 -0.01868 1.80857 A21 1.69420 0.00096 0.00393 0.00158 0.00459 1.69879 A22 2.16483 0.00023 -0.00509 0.01308 0.00797 2.17280 A23 1.91654 -0.00446 0.02557 0.00133 0.02730 1.94385 A24 2.03849 -0.00239 -0.00847 -0.03020 -0.04154 1.99695 A25 2.00846 -0.00101 -0.02184 -0.01915 -0.04820 1.96025 A26 1.72631 0.00793 -0.01863 0.06260 0.04442 1.77073 A27 1.77167 0.00223 0.04683 0.03464 0.08285 1.85452 A28 1.95867 -0.00051 -0.00461 -0.02341 -0.03500 1.92367 A29 1.79636 0.00003 0.00622 0.00405 0.01043 1.80679 A30 1.96790 0.00212 -0.01266 0.02546 0.01150 1.97940 A31 1.99853 0.00253 -0.00593 0.00718 0.00119 1.99973 A32 1.85844 -0.00126 0.02054 -0.01022 0.01064 1.86907 A33 1.98904 -0.00560 0.00861 -0.03622 -0.02807 1.96097 A34 1.85178 0.00177 -0.01237 0.00808 -0.00523 1.84655 D1 0.02904 -0.00041 0.00072 -0.00544 -0.00485 0.02418 D2 -3.10515 -0.00027 0.00052 -0.00841 -0.00802 -3.11317 D3 -3.13387 -0.00024 0.00023 -0.00107 -0.00089 -3.13476 D4 0.01513 -0.00010 0.00002 -0.00404 -0.00406 0.01108 D5 0.00131 -0.00026 0.00046 -0.00124 -0.00076 0.00055 D6 3.12078 0.00018 -0.00043 0.00366 0.00336 3.12414 D7 -3.11934 -0.00040 0.00100 -0.00540 -0.00450 -3.12384 D8 0.00013 0.00004 0.00011 -0.00050 -0.00038 -0.00025 D9 -0.02665 0.00097 -0.00180 0.00683 0.00509 -0.02156 D10 -2.96720 -0.00128 0.00003 -0.04346 -0.04372 -3.01092 D11 3.10768 0.00083 -0.00164 0.00971 0.00816 3.11584 D12 0.16712 -0.00142 0.00019 -0.04058 -0.04065 0.12647 D13 -0.00573 -0.00083 0.00164 -0.00161 0.00019 -0.00555 D14 -3.00243 -0.00250 -0.00038 -0.03407 -0.03451 -3.03694 D15 2.94476 0.00049 0.00112 0.04482 0.04647 2.99124 D16 -0.05194 -0.00118 -0.00090 0.01236 0.01178 -0.04016 D17 2.02119 -0.00076 0.02057 0.04511 0.06538 2.08657 D18 -2.26671 -0.00128 0.04296 0.04666 0.08924 -2.17747 D19 -0.14712 0.00472 0.00887 0.08317 0.09229 -0.05482 D20 -0.92425 -0.00230 0.02161 -0.00243 0.01834 -0.90591 D21 1.07104 -0.00283 0.04401 -0.00088 0.04220 1.11324 D22 -3.09255 0.00317 0.00991 0.03563 0.04526 -3.04729 D23 0.03610 0.00013 -0.00050 -0.00515 -0.00589 0.03021 D24 -3.11084 -0.00019 -0.00023 -0.00438 -0.00483 -3.11567 D25 3.02965 0.00181 0.00082 0.02687 0.02813 3.05778 D26 -0.11729 0.00149 0.00110 0.02764 0.02919 -0.08810 D27 0.95437 -0.00332 0.00597 -0.03043 -0.02403 0.93034 D28 2.90028 0.00226 -0.00427 0.03193 0.02540 2.92568 D29 -1.03089 -0.00253 -0.05745 -0.06336 -0.11658 -1.14747 D30 -2.04040 -0.00502 0.00398 -0.06320 -0.05905 -2.09946 D31 -0.09450 0.00056 -0.00626 -0.00084 -0.00962 -0.10412 D32 2.25753 -0.00423 -0.05944 -0.09613 -0.15161 2.10592 D33 -0.03398 0.00040 -0.00056 0.00663 0.00623 -0.02775 D34 3.13015 -0.00007 0.00029 0.00150 0.00186 3.13201 D35 3.11305 0.00072 -0.00087 0.00582 0.00511 3.11816 D36 -0.00600 0.00025 -0.00002 0.00069 0.00074 -0.00526 D37 1.70280 -0.00348 -0.00720 -0.03411 -0.04049 1.66231 D38 -0.27952 0.00013 0.00460 -0.00224 0.00305 -0.27647 D39 -1.21368 0.00274 0.00593 0.03819 0.04391 -1.16977 D40 2.99612 0.00087 0.00936 0.01198 0.02120 3.01732 D41 0.96086 0.00262 0.00758 0.02873 0.03625 0.99711 D42 1.04178 -0.00251 -0.00969 -0.01252 -0.02305 1.01872 D43 -1.03160 -0.00438 -0.00626 -0.03873 -0.04577 -1.07737 D44 -3.06687 -0.00263 -0.00804 -0.02199 -0.03071 -3.09758 D45 -0.63056 0.00044 -0.00403 0.00939 0.00413 -0.62643 D46 -2.77360 0.00084 0.00363 0.01019 0.01513 -2.75847 D47 1.50246 -0.00158 -0.00006 0.00697 0.01096 1.51341 Item Value Threshold Converged? Maximum Force 0.033746 0.000450 NO RMS Force 0.005633 0.000300 NO Maximum Displacement 0.159689 0.001800 NO RMS Displacement 0.038821 0.001200 NO Predicted change in Energy=-7.478184D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.122207 0.677271 -0.115532 2 6 0 -0.982222 0.397891 0.631367 3 6 0 -0.024081 1.402795 0.848202 4 6 0 -0.214323 2.678094 0.284662 5 6 0 -1.350762 2.940762 -0.494048 6 6 0 -2.309004 1.948855 -0.679328 7 1 0 -2.871414 -0.095652 -0.281626 8 1 0 -0.822218 -0.595013 1.047545 9 1 0 -1.479567 3.922934 -0.947276 10 1 0 -3.198122 2.145800 -1.274221 11 8 0 2.393673 0.651522 -0.928878 12 16 0 2.600181 1.635188 0.117798 13 8 0 2.139534 3.156145 -0.050446 14 6 0 0.892464 3.683890 0.421463 15 1 0 0.777990 4.576129 -0.214118 16 1 0 1.060857 3.982795 1.473421 17 6 0 1.290009 1.126871 1.497023 18 1 0 1.484584 1.758704 2.376249 19 1 0 1.421975 0.096833 1.835911 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391214 0.000000 3 C 2.420187 1.405306 0.000000 4 C 2.793469 2.430885 1.407180 0.000000 5 C 2.421113 2.805097 2.434555 1.402454 0.000000 6 C 1.403454 2.425646 2.802214 2.418420 1.391558 7 H 1.089178 2.155502 3.410156 3.882587 3.402545 8 H 2.159034 1.088423 2.160555 3.415371 3.893272 9 H 3.411614 3.894277 3.419544 2.160588 1.089343 10 H 2.157945 3.405387 3.889894 3.408301 2.157168 11 O 4.588612 3.727647 3.093212 3.518710 4.410271 12 S 4.824209 3.824692 2.733907 3.006149 4.205809 13 O 4.930668 4.221160 2.926266 2.425175 3.524960 14 C 4.291429 3.788970 2.495105 1.501771 2.534258 15 H 4.860242 4.612034 3.441205 2.199091 2.698958 16 H 4.856250 4.211266 2.867820 2.177493 3.282176 17 C 3.800749 2.538465 1.491286 2.477726 3.772033 18 H 4.515243 3.313844 2.176619 2.847156 4.204171 19 H 4.087330 2.705869 2.184533 3.427354 4.604857 6 7 8 9 10 6 C 0.000000 7 H 2.157424 0.000000 8 H 3.415243 2.493043 0.000000 9 H 2.157951 4.304574 4.982295 0.000000 10 H 1.087758 2.473072 4.306689 2.493699 0.000000 11 O 4.884723 5.357084 3.975179 5.069957 5.798301 12 S 4.983361 5.752713 4.189396 4.797135 5.984878 13 O 4.652154 5.978062 4.903952 3.806595 5.568573 14 C 3.804140 5.380153 4.652002 2.749021 4.687639 15 H 4.080260 5.928595 5.558162 2.461858 4.779099 16 H 4.486335 5.930993 4.968266 3.509574 5.391011 17 C 4.285447 4.687814 2.761959 4.632830 5.372274 18 H 4.874835 5.429333 3.553417 4.951353 5.950085 19 H 4.865862 4.791055 2.477211 5.550146 5.934348 11 12 13 14 15 11 O 0.000000 12 S 1.451129 0.000000 13 O 2.666339 1.598065 0.000000 14 C 3.643117 2.684341 1.434014 0.000000 15 H 4.303935 3.475584 1.974069 1.101435 0.000000 16 H 4.317965 3.117450 2.041829 1.106488 1.811035 17 C 2.707218 1.969060 2.689666 2.802359 3.884269 18 H 3.602244 2.521986 2.875873 2.806801 3.891935 19 H 2.982605 2.589713 3.665054 3.892045 4.968041 16 17 18 19 16 H 0.000000 17 C 2.865200 0.000000 18 H 2.437463 1.100050 0.000000 19 H 3.919503 1.092354 1.748628 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 -2.723451 -0.951423 -0.202071 2 6 0 -1.556972 -1.399160 0.409758 3 6 0 -0.517985 -0.493202 0.682946 4 6 0 -0.656781 0.856731 0.310690 5 6 0 -1.823105 1.292118 -0.335069 6 6 0 -2.859097 0.394664 -0.575343 7 1 0 -3.534734 -1.647599 -0.410561 8 1 0 -1.438641 -2.447773 0.676352 9 1 0 -1.913702 2.333355 -0.642132 10 1 0 -3.771204 0.724860 -1.067529 11 8 0 1.712418 -1.136261 -1.361494 12 16 0 2.059316 -0.320532 -0.212571 13 8 0 1.696001 1.234015 -0.140474 14 6 0 0.524657 1.765667 0.493321 15 1 0 0.429400 2.742278 -0.006997 16 1 0 0.785941 1.905992 1.559321 17 6 0 0.815213 -0.934467 1.184745 18 1 0 1.113970 -0.442760 2.122337 19 1 0 0.897693 -2.007448 1.372220 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8651224 0.8202156 0.6882389 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 345.3033439785 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Exercise 3 TS comp\SJ1815outerC=Cproductendo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999931 -0.011651 -0.001771 0.000206 Ang= -1.35 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) = -0.675729190659E-01 A.U. after 17 cycles NFock= 16 Conv=0.62D-08 -V/T= 0.9980 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001896810 0.000434731 -0.000939940 2 6 0.000842866 -0.000008394 0.004234786 3 6 0.014341106 -0.004156176 0.000123993 4 6 0.003688067 0.003166608 -0.003724210 5 6 0.000247630 0.003033365 0.003080803 6 6 -0.001625423 -0.001708232 -0.000078392 7 1 0.000090384 -0.000514819 0.000220560 8 1 -0.000340067 -0.000251289 -0.000411488 9 1 -0.000299388 -0.000294548 -0.000354476 10 1 -0.000080317 0.000529660 -0.000246960 11 8 -0.001618263 0.002764373 -0.001923364 12 16 -0.007318160 -0.034910149 0.026539971 13 8 0.001941100 0.015911255 -0.003786908 14 6 -0.009872994 0.001273048 -0.000253500 15 1 -0.003889273 0.003623283 -0.000633999 16 1 -0.000790107 0.001036959 0.000497015 17 6 0.004180318 0.010923883 -0.014816817 18 1 0.000252164 0.000057884 -0.002574684 19 1 0.002147167 -0.000911443 -0.004952393 ------------------------------------------------------------------- Cartesian Forces: Max 0.034910149 RMS 0.007367618 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.026209113 RMS 0.004250515 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= -8.80D-03 DEPred=-7.48D-03 R= 1.18D+00 TightC=F SS= 1.41D+00 RLast= 3.83D-01 DXNew= 2.4000D+00 1.1483D+00 Trust test= 1.18D+00 RLast= 3.83D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01497 0.01593 0.01654 0.01850 0.01869 Eigenvalues --- 0.02002 0.02021 0.02066 0.02108 0.02267 Eigenvalues --- 0.02379 0.04749 0.05592 0.07063 0.07505 Eigenvalues --- 0.08269 0.08901 0.10101 0.11217 0.11846 Eigenvalues --- 0.15312 0.15910 0.15997 0.16000 0.16007 Eigenvalues --- 0.17378 0.20685 0.21913 0.22013 0.22642 Eigenvalues --- 0.23772 0.24443 0.26596 0.34774 0.34800 Eigenvalues --- 0.34871 0.35062 0.35202 0.35378 0.35490 Eigenvalues --- 0.35625 0.35901 0.36368 0.36787 0.38624 Eigenvalues --- 0.47055 0.51643 0.52511 0.55187 0.71437 Eigenvalues --- 1.07403 RFO step: Lambda=-8.42095592D-03 EMin= 1.49655600D-02 Quartic linear search produced a step of 0.43162. Iteration 1 RMS(Cart)= 0.04352618 RMS(Int)= 0.00152899 Iteration 2 RMS(Cart)= 0.00153041 RMS(Int)= 0.00065503 Iteration 3 RMS(Cart)= 0.00000249 RMS(Int)= 0.00065503 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00065503 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62901 0.00196 0.00370 0.00598 0.00962 2.63864 R2 2.65214 0.00023 -0.00694 0.00032 -0.00680 2.64535 R3 2.05825 0.00027 -0.00019 0.00091 0.00072 2.05897 R4 2.65564 0.00054 -0.00836 0.00627 -0.00197 2.65367 R5 2.05682 0.00002 -0.00149 0.00004 -0.00144 2.05538 R6 2.65919 0.00407 0.00404 0.02026 0.02458 2.68377 R7 2.81812 -0.00975 0.00882 -0.01753 -0.00850 2.80963 R8 2.65025 0.00026 -0.00950 0.00348 -0.00597 2.64429 R9 2.83794 -0.00431 0.01511 -0.00359 0.01141 2.84934 R10 2.62966 0.00218 0.00428 0.00653 0.01068 2.64034 R11 2.05856 -0.00008 -0.00123 -0.00039 -0.00163 2.05693 R12 2.05556 0.00030 0.00003 0.00104 0.00107 2.05664 R13 2.74224 -0.00026 0.00168 -0.00008 0.00160 2.74383 R14 3.01990 0.02375 0.03119 0.04302 0.07419 3.09409 R15 3.72098 -0.02621 -0.03767 -0.13942 -0.17727 3.54371 R16 2.70989 0.00931 -0.06773 0.07538 0.00770 2.71759 R17 2.08141 0.00371 0.01064 0.01576 0.02640 2.10781 R18 2.09096 0.00063 0.00289 0.00326 0.00615 2.09711 R19 2.07879 -0.00198 -0.00178 -0.00602 -0.00781 2.07099 R20 2.06425 -0.00042 -0.00103 0.00016 -0.00087 2.06338 A1 2.10213 0.00000 0.00099 0.00113 0.00210 2.10423 A2 2.09787 -0.00052 -0.00393 -0.00473 -0.00866 2.08922 A3 2.08305 0.00052 0.00297 0.00363 0.00661 2.08966 A4 2.09199 0.00062 -0.00119 0.00323 0.00232 2.09431 A5 2.10474 -0.00086 -0.00263 -0.00703 -0.00981 2.09493 A6 2.08644 0.00024 0.00383 0.00379 0.00748 2.09392 A7 2.08759 -0.00078 -0.00078 -0.00609 -0.00729 2.08030 A8 2.13603 -0.00375 0.00156 -0.00972 -0.00929 2.12674 A9 2.04997 0.00469 0.00229 0.02050 0.02251 2.07248 A10 2.09630 -0.00013 0.00329 0.00014 0.00347 2.09977 A11 2.06106 0.00000 -0.00559 -0.00211 -0.00805 2.05301 A12 2.12039 0.00030 0.00399 0.00445 0.00779 2.12818 A13 2.09258 0.00029 -0.00291 0.00079 -0.00199 2.09058 A14 2.08943 0.00036 0.00503 0.00443 0.00940 2.09882 A15 2.10117 -0.00065 -0.00212 -0.00523 -0.00741 2.09376 A16 2.09519 0.00002 0.00072 0.00099 0.00161 2.09680 A17 2.08580 0.00052 0.00316 0.00379 0.00700 2.09280 A18 2.10206 -0.00053 -0.00385 -0.00473 -0.00853 2.09353 A19 2.12727 -0.00462 -0.02468 -0.04409 -0.06863 2.05865 A20 1.80857 0.00087 -0.00806 0.00922 0.00077 1.80934 A21 1.69879 0.00148 0.00198 0.01033 0.01153 1.71032 A22 2.17280 -0.00418 0.00344 0.00182 0.00515 2.17794 A23 1.94385 -0.00315 0.01178 -0.01933 -0.00752 1.93632 A24 1.99695 -0.00091 -0.01793 -0.00974 -0.02945 1.96750 A25 1.96025 -0.00038 -0.02080 -0.00018 -0.02290 1.93735 A26 1.77073 0.00645 0.01917 0.05910 0.07835 1.84908 A27 1.85452 -0.00085 0.03576 -0.01238 0.02354 1.87806 A28 1.92367 -0.00061 -0.01510 -0.01308 -0.03251 1.89116 A29 1.80679 0.00385 0.00450 0.01970 0.02445 1.83123 A30 1.97940 -0.00046 0.00496 0.01412 0.01897 1.99837 A31 1.99973 -0.00021 0.00052 -0.00057 -0.00028 1.99944 A32 1.86907 -0.00021 0.00459 -0.01588 -0.01213 1.85695 A33 1.96097 -0.00569 -0.01212 -0.04500 -0.05710 1.90386 A34 1.84655 0.00237 -0.00226 0.02367 0.02083 1.86738 D1 0.02418 -0.00036 -0.00210 -0.00647 -0.00851 0.01568 D2 -3.11317 0.00006 -0.00346 -0.00312 -0.00647 -3.11964 D3 -3.13476 -0.00034 -0.00038 -0.00408 -0.00447 -3.13923 D4 0.01108 0.00007 -0.00175 -0.00073 -0.00244 0.00864 D5 0.00055 -0.00035 -0.00033 -0.00177 -0.00213 -0.00158 D6 3.12414 0.00010 0.00145 0.00189 0.00336 3.12749 D7 -3.12384 -0.00035 -0.00194 -0.00406 -0.00601 -3.12985 D8 -0.00025 0.00009 -0.00016 -0.00040 -0.00053 -0.00078 D9 -0.02156 0.00107 0.00220 0.01225 0.01425 -0.00730 D10 -3.01092 -0.00056 -0.01887 -0.02651 -0.04491 -3.05584 D11 3.11584 0.00065 0.00352 0.00891 0.01218 3.12802 D12 0.12647 -0.00097 -0.01754 -0.02985 -0.04699 0.07948 D13 -0.00555 -0.00107 0.00008 -0.00979 -0.00954 -0.01509 D14 -3.03694 -0.00269 -0.01490 -0.03509 -0.04953 -3.08648 D15 2.99124 -0.00023 0.02006 0.02461 0.04512 3.03635 D16 -0.04016 -0.00185 0.00508 -0.00070 0.00513 -0.03503 D17 2.08657 -0.00218 0.02822 0.02113 0.04968 2.13625 D18 -2.17747 -0.00034 0.03852 0.02071 0.05965 -2.11782 D19 -0.05482 0.00233 0.03984 0.06365 0.10383 0.04901 D20 -0.90591 -0.00333 0.00792 -0.01471 -0.00678 -0.91269 D21 1.11324 -0.00150 0.01822 -0.01513 0.00319 1.11644 D22 -3.04729 0.00117 0.01953 0.02781 0.04737 -2.99993 D23 0.03021 0.00036 -0.00254 0.00152 -0.00106 0.02915 D24 -3.11567 -0.00007 -0.00208 0.00010 -0.00208 -3.11776 D25 3.05778 0.00202 0.01214 0.02727 0.03966 3.09744 D26 -0.08810 0.00158 0.01260 0.02585 0.03864 -0.04946 D27 0.93034 -0.00421 -0.01037 -0.05386 -0.06400 0.86634 D28 2.92568 0.00126 0.01096 0.00188 0.01124 2.93692 D29 -1.14747 -0.00069 -0.05032 -0.02469 -0.07347 -1.22094 D30 -2.09946 -0.00582 -0.02549 -0.07924 -0.10437 -2.20383 D31 -0.10412 -0.00035 -0.00415 -0.02350 -0.02913 -0.13325 D32 2.10592 -0.00230 -0.06544 -0.05007 -0.11384 1.99208 D33 -0.02775 0.00034 0.00269 0.00424 0.00691 -0.02084 D34 3.13201 -0.00012 0.00080 0.00046 0.00126 3.13327 D35 3.11816 0.00077 0.00220 0.00565 0.00789 3.12605 D36 -0.00526 0.00031 0.00032 0.00187 0.00224 -0.00302 D37 1.66231 0.00059 -0.01747 -0.01759 -0.03467 1.62765 D38 -0.27647 0.00020 0.00132 -0.01974 -0.01853 -0.29500 D39 -1.16977 0.00256 0.01895 0.03866 0.05774 -1.11204 D40 3.01732 0.00128 0.00915 0.02004 0.02945 3.04677 D41 0.99711 0.00161 0.01565 0.02533 0.04085 1.03796 D42 1.01872 -0.00156 -0.00995 -0.00193 -0.01162 1.00710 D43 -1.07737 -0.00285 -0.01975 -0.02054 -0.03991 -1.11727 D44 -3.09758 -0.00252 -0.01326 -0.01525 -0.02851 -3.12609 D45 -0.62643 0.00218 0.00178 0.03875 0.04064 -0.58580 D46 -2.75847 0.00099 0.00653 0.02475 0.03191 -2.72657 D47 1.51341 -0.00072 0.00473 0.01895 0.02319 1.53661 Item Value Threshold Converged? Maximum Force 0.026209 0.000450 NO RMS Force 0.004251 0.000300 NO Maximum Displacement 0.193812 0.001800 NO RMS Displacement 0.043326 0.001200 NO Predicted change in Energy=-6.125485D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.125676 0.686230 -0.103480 2 6 0 -0.966673 0.401861 0.621443 3 6 0 0.007845 1.396024 0.805591 4 6 0 -0.198905 2.681980 0.239454 5 6 0 -1.351792 2.947523 -0.507786 6 6 0 -2.319656 1.952599 -0.667645 7 1 0 -2.879706 -0.088052 -0.241568 8 1 0 -0.815506 -0.591143 1.038693 9 1 0 -1.498849 3.926685 -0.959902 10 1 0 -3.220990 2.158625 -1.241757 11 8 0 2.385653 0.660864 -0.876980 12 16 0 2.612667 1.584197 0.220359 13 8 0 2.172431 3.147351 0.011636 14 6 0 0.901916 3.700319 0.396494 15 1 0 0.751905 4.599676 -0.245988 16 1 0 0.986996 4.034600 1.451267 17 6 0 1.303488 1.110040 1.476463 18 1 0 1.496832 1.716366 2.368666 19 1 0 1.445371 0.066070 1.763207 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396306 0.000000 3 C 2.425311 1.404263 0.000000 4 C 2.795187 2.436047 1.420189 0.000000 5 C 2.424007 2.811383 2.445551 1.399296 0.000000 6 C 1.399857 2.428394 2.810242 2.419175 1.397208 7 H 1.089560 2.155110 3.411301 3.884733 3.408829 8 H 2.157032 1.087660 2.163580 3.425246 3.898892 9 H 3.409827 3.899776 3.433851 2.162776 1.088482 10 H 2.159475 3.411697 3.898534 3.406006 2.157539 11 O 4.577230 3.681093 3.004243 3.465729 4.397000 12 S 4.833541 3.790839 2.676379 3.018350 4.255090 13 O 4.954200 4.214683 2.895332 2.427284 3.567896 14 C 4.301282 3.797638 2.505294 1.507808 2.542366 15 H 4.859614 4.618181 3.452945 2.194824 2.687692 16 H 4.828825 4.207400 2.887510 2.168970 3.238758 17 C 3.799342 2.527094 1.486791 2.501673 3.790000 18 H 4.505026 3.293868 2.182408 2.888162 4.231357 19 H 4.076947 2.689672 2.179974 3.445062 4.613491 6 7 8 9 10 6 C 0.000000 7 H 2.158577 0.000000 8 H 3.412429 2.480542 0.000000 9 H 2.157813 4.305913 4.987194 0.000000 10 H 1.088326 2.482823 4.306742 2.484199 0.000000 11 O 4.883884 5.356177 3.935066 5.075610 5.814704 12 S 5.025145 5.759858 4.141756 4.876970 6.041465 13 O 4.697627 6.004668 4.894788 3.876796 5.624728 14 C 3.816470 5.390691 4.666756 2.766717 4.696705 15 H 4.076677 5.929875 5.572413 2.455297 4.768037 16 H 4.445049 5.900282 4.981639 3.464795 5.336553 17 C 4.293515 4.678266 2.752418 4.660735 5.381370 18 H 4.882681 5.405861 3.527086 4.993894 5.957230 19 H 4.862454 4.769609 2.463416 5.566696 5.931570 11 12 13 14 15 11 O 0.000000 12 S 1.451975 0.000000 13 O 2.649098 1.637323 0.000000 14 C 3.614069 2.726842 1.438088 0.000000 15 H 4.310629 3.573938 2.047807 1.115405 0.000000 16 H 4.331174 3.187855 2.065189 1.109743 1.804233 17 C 2.628980 1.875253 2.655450 2.834985 3.930476 18 H 3.526798 2.424413 2.838968 2.859976 3.962930 19 H 2.865048 2.459201 3.618137 3.920589 5.007130 16 17 18 19 16 H 0.000000 17 C 2.941742 0.000000 18 H 2.544752 1.095919 0.000000 19 H 4.007074 1.091892 1.758609 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 -2.721469 -0.978100 -0.164803 2 6 0 -1.520283 -1.413123 0.398736 3 6 0 -0.479198 -0.498366 0.625265 4 6 0 -0.663280 0.863357 0.266430 5 6 0 -1.861420 1.282722 -0.322316 6 6 0 -2.893771 0.363430 -0.525651 7 1 0 -3.526897 -1.691517 -0.336450 8 1 0 -1.388346 -2.461404 0.657010 9 1 0 -1.993147 2.322163 -0.617277 10 1 0 -3.829675 0.688280 -0.976216 11 8 0 1.694651 -1.084396 -1.363813 12 16 0 2.069657 -0.339261 -0.175379 13 8 0 1.700677 1.255013 -0.120894 14 6 0 0.502350 1.800528 0.457485 15 1 0 0.346287 2.788611 -0.035938 16 1 0 0.699489 1.975484 1.535472 17 6 0 0.852972 -0.933036 1.122188 18 1 0 1.158521 -0.470331 2.067483 19 1 0 0.961217 -2.012514 1.245626 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8893388 0.8226096 0.6825297 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 345.4850593681 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Exercise 3 TS comp\SJ1815outerC=Cproductendo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999982 -0.001405 -0.002894 -0.005116 Ang= -0.69 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.734611595565E-01 A.U. after 17 cycles NFock= 16 Conv=0.69D-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 -0.000556980 0.000494992 -0.000394169 2 6 0.001333708 0.002486273 0.001877850 3 6 -0.000815989 0.003036383 -0.001740793 4 6 0.007032647 -0.004139987 0.001697299 5 6 0.000833180 -0.000442412 0.003555367 6 6 -0.000174287 -0.000585551 0.000324709 7 1 -0.000004252 -0.000010829 0.000019766 8 1 0.000162939 -0.000308758 -0.000076687 9 1 0.000264282 0.000047053 -0.000215930 10 1 0.000029685 0.000007292 -0.000033147 11 8 0.000933187 0.000110472 -0.005746451 12 16 -0.001833572 -0.012872500 0.008758746 13 8 -0.000763309 0.016571400 -0.001709322 14 6 -0.011677756 -0.002919600 -0.001574080 15 1 0.004380547 -0.005151511 0.000466450 16 1 0.002185814 -0.000590619 -0.001240758 17 6 0.003695196 0.007250035 -0.007931255 18 1 -0.003367553 0.001093639 0.003331241 19 1 -0.001657486 -0.004075771 0.000631163 ------------------------------------------------------------------- Cartesian Forces: Max 0.016571400 RMS 0.004269733 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010621139 RMS 0.002315683 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= -5.89D-03 DEPred=-6.13D-03 R= 9.61D-01 TightC=F SS= 1.41D+00 RLast= 3.72D-01 DXNew= 2.4000D+00 1.1155D+00 Trust test= 9.61D-01 RLast= 3.72D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01474 0.01563 0.01665 0.01834 0.01861 Eigenvalues --- 0.01974 0.01997 0.02054 0.02066 0.02252 Eigenvalues --- 0.02371 0.04815 0.05682 0.07048 0.07699 Eigenvalues --- 0.08577 0.09412 0.10320 0.11278 0.11693 Eigenvalues --- 0.14246 0.15986 0.15998 0.16000 0.16009 Eigenvalues --- 0.19110 0.20555 0.21999 0.22202 0.23063 Eigenvalues --- 0.23866 0.24513 0.26437 0.34774 0.34801 Eigenvalues --- 0.34870 0.35067 0.35362 0.35491 0.35583 Eigenvalues --- 0.35830 0.36323 0.36657 0.36851 0.39423 Eigenvalues --- 0.47397 0.51670 0.52616 0.53823 0.68065 Eigenvalues --- 1.07643 RFO step: Lambda=-2.99630970D-03 EMin= 1.47449213D-02 Quartic linear search produced a step of 0.07986. Iteration 1 RMS(Cart)= 0.03762112 RMS(Int)= 0.00114307 Iteration 2 RMS(Cart)= 0.00108503 RMS(Int)= 0.00018611 Iteration 3 RMS(Cart)= 0.00000139 RMS(Int)= 0.00018611 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00018611 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63864 -0.00017 0.00077 0.00406 0.00478 2.64342 R2 2.64535 -0.00149 -0.00054 -0.00738 -0.00799 2.63736 R3 2.05897 0.00001 0.00006 0.00011 0.00017 2.05914 R4 2.65367 -0.00216 -0.00016 -0.00961 -0.00975 2.64393 R5 2.05538 0.00028 -0.00012 0.00038 0.00026 2.05564 R6 2.68377 -0.00736 0.00196 -0.01914 -0.01709 2.66668 R7 2.80963 -0.00453 -0.00068 -0.00741 -0.00814 2.80149 R8 2.64429 -0.00199 -0.00048 -0.01005 -0.01049 2.63380 R9 2.84934 -0.00564 0.00091 -0.00003 0.00095 2.85029 R10 2.64034 -0.00010 0.00085 0.00471 0.00554 2.64588 R11 2.05693 0.00010 -0.00013 -0.00017 -0.00030 2.05663 R12 2.05664 -0.00001 0.00009 0.00020 0.00028 2.05692 R13 2.74383 0.00413 0.00013 0.00568 0.00581 2.74964 R14 3.09409 0.01062 0.00592 0.03776 0.04362 3.13771 R15 3.54371 -0.00238 -0.01416 -0.04290 -0.05695 3.48676 R16 2.71759 -0.00230 0.00061 -0.03298 -0.03245 2.68514 R17 2.10781 -0.00501 0.00211 -0.00753 -0.00543 2.10238 R18 2.09711 -0.00119 0.00049 -0.00115 -0.00066 2.09645 R19 2.07099 0.00272 -0.00062 0.00685 0.00623 2.07722 R20 2.06338 0.00385 -0.00007 0.01148 0.01141 2.07479 A1 2.10423 -0.00129 0.00017 -0.00449 -0.00435 2.09988 A2 2.08922 0.00063 -0.00069 -0.00037 -0.00105 2.08816 A3 2.08966 0.00066 0.00053 0.00488 0.00543 2.09509 A4 2.09431 0.00023 0.00019 -0.00021 0.00003 2.09435 A5 2.09493 -0.00009 -0.00078 -0.00267 -0.00348 2.09145 A6 2.09392 -0.00014 0.00060 0.00288 0.00344 2.09737 A7 2.08030 0.00141 -0.00058 0.00615 0.00557 2.08587 A8 2.12674 -0.00112 -0.00074 -0.00091 -0.00194 2.12480 A9 2.07248 -0.00025 0.00180 -0.00286 -0.00141 2.07107 A10 2.09977 -0.00024 0.00028 -0.00162 -0.00149 2.09829 A11 2.05301 0.00177 -0.00064 0.00701 0.00604 2.05905 A12 2.12818 -0.00148 0.00062 -0.00289 -0.00268 2.12550 A13 2.09058 0.00084 -0.00016 0.00267 0.00260 2.09319 A14 2.09882 -0.00059 0.00075 0.00056 0.00126 2.10008 A15 2.09376 -0.00025 -0.00059 -0.00320 -0.00385 2.08992 A16 2.09680 -0.00095 0.00013 -0.00234 -0.00222 2.09457 A17 2.09280 0.00050 0.00056 0.00389 0.00446 2.09725 A18 2.09353 0.00045 -0.00068 -0.00156 -0.00223 2.09129 A19 2.05865 -0.00283 -0.00548 -0.04095 -0.04641 2.01224 A20 1.80934 0.00501 0.00006 0.03270 0.03306 1.84239 A21 1.71032 -0.00085 0.00092 0.00621 0.00683 1.71715 A22 2.17794 -0.00577 0.00041 -0.02099 -0.02118 2.15677 A23 1.93632 0.00486 -0.00060 0.03247 0.03183 1.96815 A24 1.96750 0.00205 -0.00235 0.00254 0.00005 1.96755 A25 1.93735 -0.00035 -0.00183 -0.00686 -0.00867 1.92869 A26 1.84908 -0.00486 0.00626 -0.02240 -0.01603 1.83306 A27 1.87806 -0.00314 0.00188 -0.00698 -0.00531 1.87275 A28 1.89116 0.00097 -0.00260 -0.00028 -0.00312 1.88804 A29 1.83123 0.00286 0.00195 0.02129 0.02308 1.85432 A30 1.99837 -0.00276 0.00152 -0.02847 -0.02743 1.97095 A31 1.99944 -0.00249 -0.00002 -0.02322 -0.02344 1.97601 A32 1.85695 0.00159 -0.00097 0.02734 0.02663 1.88358 A33 1.90386 0.00049 -0.00456 0.00530 0.00097 1.90483 A34 1.86738 0.00076 0.00166 0.00335 0.00431 1.87169 D1 0.01568 -0.00013 -0.00068 -0.00256 -0.00321 0.01247 D2 -3.11964 -0.00017 -0.00052 -0.00190 -0.00234 -3.12198 D3 -3.13923 0.00000 -0.00036 -0.00057 -0.00095 -3.14018 D4 0.00864 -0.00004 -0.00019 0.00009 -0.00008 0.00856 D5 -0.00158 0.00008 -0.00017 0.00125 0.00104 -0.00054 D6 3.12749 0.00010 0.00027 0.00118 0.00141 3.12891 D7 -3.12985 -0.00004 -0.00048 -0.00070 -0.00118 -3.13103 D8 -0.00078 -0.00003 -0.00004 -0.00077 -0.00081 -0.00159 D9 -0.00730 -0.00007 0.00114 -0.00095 0.00023 -0.00708 D10 -3.05584 -0.00062 -0.00359 -0.03090 -0.03435 -3.09018 D11 3.12802 -0.00003 0.00097 -0.00163 -0.00067 3.12735 D12 0.07948 -0.00058 -0.00375 -0.03159 -0.03524 0.04424 D13 -0.01509 0.00031 -0.00076 0.00573 0.00485 -0.01024 D14 -3.08648 -0.00045 -0.00396 -0.03366 -0.03777 -3.12424 D15 3.03635 0.00079 0.00360 0.03483 0.03832 3.07467 D16 -0.03503 0.00004 0.00041 -0.00456 -0.00430 -0.03933 D17 2.13625 0.00061 0.00397 0.05042 0.05435 2.19060 D18 -2.11782 0.00294 0.00476 0.08244 0.08672 -2.03109 D19 0.04901 -0.00052 0.00829 0.04260 0.05116 0.10016 D20 -0.91269 -0.00002 -0.00054 0.02013 0.01970 -0.89299 D21 1.11644 0.00230 0.00025 0.05215 0.05207 1.16850 D22 -2.99993 -0.00116 0.00378 0.01231 0.01650 -2.98342 D23 0.02915 -0.00034 -0.00008 -0.00702 -0.00699 0.02216 D24 -3.11776 -0.00020 -0.00017 -0.00301 -0.00309 -3.12085 D25 3.09744 0.00058 0.00317 0.03451 0.03765 3.13509 D26 -0.04946 0.00073 0.00309 0.03852 0.04154 -0.00792 D27 0.86634 0.00017 -0.00511 -0.02557 -0.03099 0.83535 D28 2.93692 -0.00132 0.00090 -0.03009 -0.02934 2.90758 D29 -1.22094 0.00114 -0.00587 -0.03366 -0.03959 -1.26053 D30 -2.20383 -0.00066 -0.00834 -0.06570 -0.07437 -2.27820 D31 -0.13325 -0.00214 -0.00233 -0.07022 -0.07272 -0.20597 D32 1.99208 0.00032 -0.00909 -0.07380 -0.08297 1.90910 D33 -0.02084 0.00016 0.00055 0.00355 0.00405 -0.01679 D34 3.13327 0.00015 0.00010 0.00358 0.00364 3.13691 D35 3.12605 0.00002 0.00063 -0.00046 0.00017 3.12622 D36 -0.00302 0.00000 0.00018 -0.00044 -0.00025 -0.00327 D37 1.62765 0.00387 -0.00277 -0.00087 -0.00391 1.62373 D38 -0.29500 -0.00056 -0.00148 -0.02929 -0.03061 -0.32562 D39 -1.11204 0.00123 0.00461 0.03033 0.03508 -1.07696 D40 3.04677 0.00216 0.00235 0.03878 0.04101 3.08779 D41 1.03796 0.00021 0.00326 0.01809 0.02127 1.05923 D42 1.00710 -0.00056 -0.00093 -0.00118 -0.00192 1.00518 D43 -1.11727 0.00038 -0.00319 0.00727 0.00401 -1.11326 D44 -3.12609 -0.00158 -0.00228 -0.01342 -0.01573 3.14136 D45 -0.58580 0.00242 0.00325 0.04884 0.05181 -0.53399 D46 -2.72657 0.00018 0.00255 0.04105 0.04352 -2.68305 D47 1.53661 0.00292 0.00185 0.05563 0.05717 1.59378 Item Value Threshold Converged? Maximum Force 0.010621 0.000450 NO RMS Force 0.002316 0.000300 NO Maximum Displacement 0.137894 0.001800 NO RMS Displacement 0.037721 0.001200 NO Predicted change in Energy=-1.660813D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.140293 0.691261 -0.083639 2 6 0 -0.966453 0.401731 0.619937 3 6 0 0.017113 1.384733 0.774208 4 6 0 -0.181959 2.662082 0.208452 5 6 0 -1.344471 2.938147 -0.509103 6 6 0 -2.330598 1.953822 -0.647113 7 1 0 -2.903083 -0.078244 -0.199165 8 1 0 -0.818291 -0.590592 1.040235 9 1 0 -1.491069 3.916608 -0.962499 10 1 0 -3.239739 2.172750 -1.204169 11 8 0 2.452105 0.733835 -0.890050 12 16 0 2.632565 1.588394 0.273705 13 8 0 2.198394 3.176920 0.061524 14 6 0 0.910600 3.688315 0.376260 15 1 0 0.779168 4.569141 -0.290526 16 1 0 0.946379 4.050003 1.424426 17 6 0 1.302550 1.101593 1.456299 18 1 0 1.437132 1.687487 2.376567 19 1 0 1.427300 0.043832 1.722819 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398837 0.000000 3 C 2.423057 1.399105 0.000000 4 C 2.793658 2.427743 1.411145 0.000000 5 C 2.421332 2.801969 2.431849 1.393747 0.000000 6 C 1.395629 2.423900 2.802813 2.418734 1.400139 7 H 1.089648 2.156812 3.408123 3.883305 3.409391 8 H 2.157296 1.087800 2.161153 3.417114 3.889641 9 H 3.405401 3.890204 3.420695 2.158410 1.088323 10 H 2.158513 3.410528 3.891276 3.403669 2.158933 11 O 4.662857 3.751919 3.020365 3.444291 4.406597 12 S 4.869571 3.805388 2.670687 3.013073 4.272170 13 O 5.002377 4.246146 2.911672 2.439821 3.596459 14 C 4.301371 3.792669 2.502633 1.508310 2.536131 15 H 4.858395 4.609060 3.443085 2.193083 2.686588 16 H 4.804472 4.197144 2.896546 2.162883 3.197303 17 C 3.793804 2.517475 1.482486 2.489180 3.773917 18 H 4.454553 3.242859 2.162329 2.876110 4.198636 19 H 4.050947 2.659792 2.164834 3.426114 4.587074 6 7 8 9 10 6 C 0.000000 7 H 2.158168 0.000000 8 H 3.407089 2.478905 0.000000 9 H 2.157964 4.305265 4.977794 0.000000 10 H 1.088476 2.488040 4.305441 2.481390 0.000000 11 O 4.941825 5.460296 4.021890 5.067931 5.879306 12 S 5.061070 5.800404 4.152584 4.894195 6.083547 13 O 4.744460 6.057154 4.924673 3.899731 5.673062 14 C 3.815904 5.390942 4.662507 2.759059 4.692548 15 H 4.078932 5.930051 5.562880 2.455875 4.767499 16 H 4.407247 5.873400 4.979637 3.414141 5.287454 17 C 4.283736 4.671180 2.744916 4.645342 5.371951 18 H 4.838322 5.346930 3.473090 4.969175 5.910184 19 H 4.835952 4.739318 2.431274 5.543123 5.905997 11 12 13 14 15 11 O 0.000000 12 S 1.455047 0.000000 13 O 2.634108 1.660404 0.000000 14 C 3.564931 2.717600 1.420914 0.000000 15 H 4.227022 3.555037 2.019015 1.112534 0.000000 16 H 4.315203 3.197953 2.046293 1.109392 1.799590 17 C 2.638575 1.845114 2.656110 2.830414 3.917808 18 H 3.551114 2.420931 2.856108 2.877808 3.981234 19 H 2.890227 2.436856 3.629150 3.919498 4.995203 16 17 18 19 16 H 0.000000 17 C 2.970016 0.000000 18 H 2.594011 1.099217 0.000000 19 H 4.045952 1.097932 1.768923 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 -2.752628 -0.960498 -0.162027 2 6 0 -1.540916 -1.413381 0.370324 3 6 0 -0.488440 -0.515015 0.577028 4 6 0 -0.657591 0.844017 0.236809 5 6 0 -1.860124 1.285310 -0.312467 6 6 0 -2.913777 0.383174 -0.503137 7 1 0 -3.568936 -1.664920 -0.319387 8 1 0 -1.417675 -2.465798 0.616369 9 1 0 -1.985624 2.329248 -0.593342 10 1 0 -3.853663 0.730623 -0.928193 11 8 0 1.743257 -1.007256 -1.397772 12 16 0 2.079494 -0.358159 -0.139686 13 8 0 1.727487 1.262612 -0.061367 14 6 0 0.507122 1.777712 0.452810 15 1 0 0.371601 2.758589 -0.054384 16 1 0 0.658651 1.965990 1.535557 17 6 0 0.832687 -0.963454 1.078318 18 1 0 1.084927 -0.538403 2.060145 19 1 0 0.914874 -2.054837 1.165384 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9219269 0.8129105 0.6761025 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 345.5002795749 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Exercise 3 TS comp\SJ1815outerC=Cproductendo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999946 -0.009860 0.002840 0.001525 Ang= -1.19 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) = -0.754579356616E-01 A.U. after 17 cycles NFock= 16 Conv=0.42D-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 0.000215002 -0.001798705 0.000742388 2 6 -0.002064461 -0.001122058 0.000362914 3 6 -0.001782481 -0.000640244 0.000425385 4 6 0.007430789 0.002473539 0.001222717 5 6 -0.003411268 0.000439322 -0.000314215 6 6 0.000067437 0.002067995 -0.000832436 7 1 0.000017723 0.000126311 0.000018124 8 1 0.000062342 -0.000326379 0.000040892 9 1 0.000038772 0.000384632 -0.000317637 10 1 0.000016010 -0.000010221 0.000060344 11 8 0.000122597 0.000663295 -0.002799130 12 16 0.004063770 -0.006271585 0.001925192 13 8 0.006657195 0.005331336 -0.002554713 14 6 -0.015021211 0.001859805 -0.000087986 15 1 0.002203784 -0.002628842 -0.000357001 16 1 0.001162807 0.000067232 0.000327350 17 6 0.002076088 0.001500076 -0.002060356 18 1 -0.001374582 0.000359708 0.002773558 19 1 -0.000480312 -0.002475214 0.001424608 ------------------------------------------------------------------- Cartesian Forces: Max 0.015021211 RMS 0.002996625 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007679419 RMS 0.001537923 Search for a local minimum. Step number 7 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 7 DE= -2.00D-03 DEPred=-1.66D-03 R= 1.20D+00 TightC=F SS= 1.41D+00 RLast= 2.71D-01 DXNew= 2.4000D+00 8.1393D-01 Trust test= 1.20D+00 RLast= 2.71D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01190 0.01544 0.01656 0.01761 0.01850 Eigenvalues --- 0.01907 0.01994 0.02040 0.02059 0.02246 Eigenvalues --- 0.02368 0.04994 0.05659 0.06946 0.07601 Eigenvalues --- 0.07879 0.09411 0.10419 0.10956 0.12141 Eigenvalues --- 0.13905 0.15972 0.15999 0.16000 0.16009 Eigenvalues --- 0.20022 0.21183 0.21999 0.22254 0.22978 Eigenvalues --- 0.23860 0.24711 0.28136 0.34768 0.34801 Eigenvalues --- 0.34862 0.35067 0.35431 0.35463 0.35505 Eigenvalues --- 0.35586 0.36054 0.36807 0.36875 0.40616 Eigenvalues --- 0.47620 0.51661 0.52876 0.56844 0.65983 Eigenvalues --- 1.07454 RFO step: Lambda=-1.25973230D-03 EMin= 1.19044465D-02 Quartic linear search produced a step of 0.37614. Iteration 1 RMS(Cart)= 0.03641600 RMS(Int)= 0.00099956 Iteration 2 RMS(Cart)= 0.00100367 RMS(Int)= 0.00021191 Iteration 3 RMS(Cart)= 0.00000080 RMS(Int)= 0.00021191 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64342 0.00009 0.00180 0.00026 0.00203 2.64545 R2 2.63736 0.00202 -0.00301 0.00584 0.00280 2.64016 R3 2.05914 -0.00010 0.00006 -0.00040 -0.00034 2.05880 R4 2.64393 0.00230 -0.00367 0.00761 0.00395 2.64788 R5 2.05564 0.00032 0.00010 0.00083 0.00093 2.05657 R6 2.66668 0.00189 -0.00643 0.01025 0.00381 2.67048 R7 2.80149 0.00256 -0.00306 0.00153 -0.00151 2.79998 R8 2.63380 0.00303 -0.00394 0.00990 0.00598 2.63978 R9 2.85029 -0.00384 0.00036 -0.01137 -0.01107 2.83922 R10 2.64588 -0.00041 0.00208 -0.00080 0.00127 2.64715 R11 2.05663 0.00047 -0.00011 0.00152 0.00141 2.05804 R12 2.05692 -0.00005 0.00011 -0.00015 -0.00004 2.05688 R13 2.74964 0.00183 0.00218 0.00178 0.00397 2.75361 R14 3.13771 0.00642 0.01641 0.01481 0.03122 3.16893 R15 3.48676 0.00386 -0.02142 -0.00514 -0.02645 3.46031 R16 2.68514 0.00768 -0.01221 0.03609 0.02380 2.70894 R17 2.10238 -0.00213 -0.00204 -0.00528 -0.00732 2.09506 R18 2.09645 0.00037 -0.00025 0.00062 0.00037 2.09682 R19 2.07722 0.00235 0.00234 0.00589 0.00824 2.08545 R20 2.07479 0.00268 0.00429 0.00791 0.01221 2.08700 A1 2.09988 0.00025 -0.00164 0.00117 -0.00049 2.09939 A2 2.08816 -0.00006 -0.00040 -0.00103 -0.00142 2.08675 A3 2.09509 -0.00019 0.00204 -0.00013 0.00192 2.09702 A4 2.09435 -0.00006 0.00001 0.00003 0.00006 2.09441 A5 2.09145 0.00001 -0.00131 -0.00112 -0.00244 2.08901 A6 2.09737 0.00005 0.00130 0.00108 0.00236 2.09973 A7 2.08587 0.00000 0.00210 -0.00033 0.00178 2.08765 A8 2.12480 0.00052 -0.00073 -0.00058 -0.00139 2.12341 A9 2.07107 -0.00052 -0.00053 0.00146 0.00055 2.07162 A10 2.09829 -0.00064 -0.00056 -0.00308 -0.00370 2.09459 A11 2.05905 0.00175 0.00227 0.01227 0.01398 2.07303 A12 2.12550 -0.00110 -0.00101 -0.00875 -0.00995 2.11555 A13 2.09319 0.00017 0.00098 0.00094 0.00197 2.09515 A14 2.10008 -0.00012 0.00047 0.00026 0.00071 2.10079 A15 2.08992 -0.00005 -0.00145 -0.00120 -0.00267 2.08724 A16 2.09457 0.00029 -0.00084 0.00130 0.00045 2.09502 A17 2.09725 -0.00016 0.00168 0.00025 0.00193 2.09918 A18 2.09129 -0.00013 -0.00084 -0.00151 -0.00234 2.08895 A19 2.01224 -0.00214 -0.01746 -0.02698 -0.04425 1.96799 A20 1.84239 0.00220 0.01243 0.01343 0.02614 1.86854 A21 1.71715 -0.00022 0.00257 0.00362 0.00571 1.72285 A22 2.15677 -0.00227 -0.00797 -0.00263 -0.01141 2.14536 A23 1.96815 0.00185 0.01197 0.00780 0.01936 1.98751 A24 1.96755 0.00092 0.00002 0.00461 0.00471 1.97226 A25 1.92869 0.00008 -0.00326 0.00430 0.00125 1.92993 A26 1.83306 -0.00199 -0.00603 -0.01449 -0.02027 1.81279 A27 1.87275 -0.00177 -0.00200 -0.01430 -0.01639 1.85636 A28 1.88804 0.00069 -0.00117 0.01065 0.00928 1.89732 A29 1.85432 0.00150 0.00868 0.01530 0.02381 1.87812 A30 1.97095 -0.00145 -0.01032 -0.01358 -0.02430 1.94665 A31 1.97601 -0.00074 -0.00882 -0.00448 -0.01363 1.96238 A32 1.88358 0.00074 0.01002 0.00565 0.01589 1.89947 A33 1.90483 0.00041 0.00037 0.00425 0.00494 1.90977 A34 1.87169 -0.00032 0.00162 -0.00592 -0.00495 1.86673 D1 0.01247 -0.00001 -0.00121 -0.00129 -0.00243 0.01003 D2 -3.12198 0.00008 -0.00088 -0.00001 -0.00085 -3.12284 D3 -3.14018 -0.00001 -0.00036 0.00042 0.00009 -3.14010 D4 0.00856 0.00007 -0.00003 0.00170 0.00167 0.01022 D5 -0.00054 -0.00005 0.00039 -0.00211 -0.00172 -0.00225 D6 3.12891 0.00002 0.00053 0.00174 0.00222 3.13113 D7 -3.13103 -0.00005 -0.00044 -0.00382 -0.00423 -3.13526 D8 -0.00159 0.00002 -0.00030 0.00003 -0.00029 -0.00188 D9 -0.00708 0.00007 0.00009 0.00361 0.00365 -0.00342 D10 -3.09018 0.00010 -0.01292 -0.00748 -0.02036 -3.11054 D11 3.12735 -0.00002 -0.00025 0.00231 0.00204 3.12939 D12 0.04424 0.00001 -0.01326 -0.00877 -0.02197 0.02227 D13 -0.01024 -0.00005 0.00183 -0.00250 -0.00072 -0.01096 D14 -3.12424 -0.00036 -0.01421 -0.02052 -0.03491 3.12403 D15 3.07467 -0.00004 0.01441 0.00818 0.02251 3.09718 D16 -0.03933 -0.00035 -0.00162 -0.00985 -0.01168 -0.05101 D17 2.19060 0.00035 0.02045 0.03023 0.05085 2.24145 D18 -2.03109 0.00140 0.03262 0.03929 0.07146 -1.95963 D19 0.10016 -0.00072 0.01924 0.01747 0.03706 0.13723 D20 -0.89299 0.00036 0.00741 0.01929 0.02701 -0.86598 D21 1.16850 0.00141 0.01958 0.02835 0.04762 1.21613 D22 -2.98342 -0.00071 0.00621 0.00654 0.01323 -2.97020 D23 0.02216 -0.00001 -0.00263 -0.00089 -0.00340 0.01876 D24 -3.12085 -0.00002 -0.00116 0.00078 -0.00024 -3.12109 D25 3.13509 0.00035 0.01416 0.01818 0.03203 -3.11606 D26 -0.00792 0.00035 0.01563 0.01985 0.03519 0.02727 D27 0.83535 -0.00065 -0.01166 -0.02717 -0.03916 0.79619 D28 2.90758 -0.00127 -0.01103 -0.03715 -0.04835 2.85923 D29 -1.26053 0.00031 -0.01489 -0.01719 -0.03216 -1.29270 D30 -2.27820 -0.00097 -0.02797 -0.04560 -0.07388 -2.35208 D31 -0.20597 -0.00159 -0.02735 -0.05557 -0.08308 -0.28905 D32 1.90910 -0.00001 -0.03121 -0.03561 -0.06689 1.84221 D33 -0.01679 0.00006 0.00153 0.00316 0.00460 -0.01219 D34 3.13691 -0.00001 0.00137 -0.00069 0.00066 3.13757 D35 3.12622 0.00006 0.00006 0.00150 0.00146 3.12768 D36 -0.00327 -0.00001 -0.00009 -0.00235 -0.00248 -0.00575 D37 1.62373 0.00154 -0.00147 -0.01251 -0.01419 1.60954 D38 -0.32562 -0.00013 -0.01152 -0.02078 -0.03207 -0.35769 D39 -1.07696 0.00060 0.01319 0.01503 0.02837 -1.04859 D40 3.08779 0.00108 0.01543 0.01951 0.03485 3.12263 D41 1.05923 0.00084 0.00800 0.02118 0.02924 1.08846 D42 1.00518 -0.00110 -0.00072 -0.00849 -0.00904 0.99614 D43 -1.11326 -0.00063 0.00151 -0.00401 -0.00256 -1.11582 D44 3.14136 -0.00087 -0.00592 -0.00234 -0.00817 3.13319 D45 -0.53399 0.00123 0.01949 0.04175 0.06102 -0.47297 D46 -2.68305 0.00034 0.01637 0.04120 0.05762 -2.62543 D47 1.59378 0.00127 0.02151 0.04219 0.06327 1.65705 Item Value Threshold Converged? Maximum Force 0.007679 0.000450 NO RMS Force 0.001538 0.000300 NO Maximum Displacement 0.141041 0.001800 NO RMS Displacement 0.036532 0.001200 NO Predicted change in Energy=-8.450452D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.155670 0.695211 -0.065047 2 6 0 -0.973251 0.396869 0.622438 3 6 0 0.025386 1.370888 0.754212 4 6 0 -0.167853 2.650412 0.186327 5 6 0 -1.343423 2.934217 -0.512850 6 6 0 -2.341255 1.958357 -0.632449 7 1 0 -2.927998 -0.067057 -0.162009 8 1 0 -0.831477 -0.595743 1.045518 9 1 0 -1.490172 3.912147 -0.969123 10 1 0 -3.256559 2.186964 -1.175297 11 8 0 2.523439 0.808470 -0.901907 12 16 0 2.661965 1.591893 0.318886 13 8 0 2.229936 3.198817 0.110981 14 6 0 0.905313 3.687721 0.358563 15 1 0 0.801047 4.539608 -0.343252 16 1 0 0.905762 4.079757 1.396585 17 6 0 1.306747 1.083179 1.440308 18 1 0 1.395768 1.646503 2.385094 19 1 0 1.419647 0.013603 1.691188 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.399914 0.000000 3 C 2.425846 1.401197 0.000000 4 C 2.799539 2.432553 1.413159 0.000000 5 C 2.423514 2.804289 2.433738 1.396910 0.000000 6 C 1.397113 2.425783 2.805163 2.423429 1.400812 7 H 1.089470 2.156762 3.410224 3.889007 3.411981 8 H 2.157175 1.088290 2.164881 3.422883 3.892456 9 H 3.407186 3.893257 3.424149 2.162306 1.089067 10 H 2.161004 3.413178 3.893604 3.407185 2.158081 11 O 4.754706 3.836650 3.049477 3.438030 4.429761 12 S 4.915389 3.838623 2.681399 3.024220 4.305433 13 O 5.052976 4.286363 2.935151 2.460857 3.637042 14 C 4.301649 3.798466 2.509687 1.502452 2.526647 15 H 4.857876 4.609011 3.441928 2.188215 2.684176 16 H 4.792065 4.206383 2.919876 2.158796 3.164971 17 C 3.795385 2.517603 1.481684 2.490608 3.776846 18 H 4.418241 3.206367 2.147949 2.878770 4.190400 19 H 4.041268 2.648600 2.159655 3.426007 4.585011 6 7 8 9 10 6 C 0.000000 7 H 2.160529 0.000000 8 H 3.408582 2.476496 0.000000 9 H 2.157541 4.307301 4.981338 0.000000 10 H 1.088452 2.493054 4.307726 2.477677 0.000000 11 O 5.006006 5.570652 4.125499 5.074091 5.948392 12 S 5.106030 5.850732 4.185437 4.927757 6.133158 13 O 4.794498 6.111035 4.964302 3.938866 5.725381 14 C 3.809594 5.391070 4.672945 2.747993 4.682540 15 H 4.076831 5.929587 5.564679 2.456646 4.763550 16 H 4.377263 5.858584 5.000155 3.371227 5.246157 17 C 4.286044 4.671566 2.747115 4.650932 5.374336 18 H 4.813331 5.302732 3.432601 4.971173 5.883250 19 H 4.829673 4.726824 2.419867 5.544633 5.899758 11 12 13 14 15 11 O 0.000000 12 S 1.457146 0.000000 13 O 2.612632 1.676926 0.000000 14 C 3.535138 2.734940 1.433509 0.000000 15 H 4.147302 3.548305 2.011410 1.108660 0.000000 16 H 4.312918 3.230349 2.045060 1.109587 1.802627 17 C 2.653634 1.831118 2.663702 2.848677 3.922208 18 H 3.574676 2.423933 2.876996 2.917867 4.020898 19 H 2.928193 2.432605 3.646808 3.942027 5.000633 16 17 18 19 16 H 0.000000 17 C 3.023604 0.000000 18 H 2.671700 1.103575 0.000000 19 H 4.109073 1.104392 1.774383 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 -2.783067 -0.950166 -0.163969 2 6 0 -1.566329 -1.422120 0.342556 3 6 0 -0.498221 -0.536575 0.538281 4 6 0 -0.656863 0.830566 0.217695 5 6 0 -1.868786 1.289936 -0.303438 6 6 0 -2.935132 0.400409 -0.487617 7 1 0 -3.609271 -1.644727 -0.312009 8 1 0 -1.452898 -2.479243 0.574935 9 1 0 -1.991076 2.338681 -0.570362 10 1 0 -3.878104 0.765316 -0.890573 11 8 0 1.800434 -0.922480 -1.428079 12 16 0 2.098012 -0.372756 -0.111824 13 8 0 1.755512 1.265026 -0.000267 14 6 0 0.493065 1.767593 0.456462 15 1 0 0.382905 2.733310 -0.076812 16 1 0 0.611498 1.971266 1.540747 17 6 0 0.817426 -1.002698 1.035462 18 1 0 1.026832 -0.618625 2.048633 19 1 0 0.881806 -2.103921 1.088790 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9398561 0.7991585 0.6662490 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.8063133634 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Exercise 3 TS comp\SJ1815outerC=Cproductendo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999936 -0.010906 0.003017 0.000356 Ang= -1.30 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) = -0.764159617754E-01 A.U. after 16 cycles NFock= 15 Conv=0.42D-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 0.001355606 -0.000525425 0.000820278 2 6 -0.001556719 0.000540192 -0.000931809 3 6 -0.004223548 0.000991526 -0.001734733 4 6 0.003072001 -0.000724273 0.001314746 5 6 -0.002104363 -0.001166403 -0.000080921 6 6 0.001274528 0.001478134 0.000063453 7 1 -0.000046329 0.000294324 -0.000110338 8 1 0.000207811 0.000198235 0.000043344 9 1 0.000256860 0.000078862 0.000060131 10 1 0.000007653 -0.000283224 0.000098234 11 8 -0.000413173 0.000160172 -0.000376254 12 16 0.004311293 0.000346601 -0.002040581 13 8 -0.000132040 0.001686182 0.000823866 14 6 -0.003452568 -0.000441407 -0.000766283 15 1 0.000948543 -0.000744990 -0.000866870 16 1 0.000705227 0.000193679 0.000178907 17 6 -0.000708544 -0.001729210 0.001299291 18 1 0.000278055 -0.000279077 0.001340044 19 1 0.000219706 -0.000073896 0.000865494 ------------------------------------------------------------------- Cartesian Forces: Max 0.004311293 RMS 0.001324592 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004201111 RMS 0.000735161 Search for a local minimum. Step number 8 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 6 7 8 DE= -9.58D-04 DEPred=-8.45D-04 R= 1.13D+00 TightC=F SS= 1.41D+00 RLast= 2.51D-01 DXNew= 2.4000D+00 7.5360D-01 Trust test= 1.13D+00 RLast= 2.51D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01004 0.01546 0.01646 0.01718 0.01839 Eigenvalues --- 0.01912 0.01992 0.02031 0.02056 0.02241 Eigenvalues --- 0.02368 0.05059 0.05587 0.06805 0.07022 Eigenvalues --- 0.07879 0.09567 0.10574 0.11196 0.12232 Eigenvalues --- 0.15287 0.15973 0.15999 0.16000 0.16009 Eigenvalues --- 0.19972 0.21711 0.21999 0.22355 0.22822 Eigenvalues --- 0.23894 0.24761 0.28243 0.34712 0.34801 Eigenvalues --- 0.34863 0.34928 0.35071 0.35453 0.35509 Eigenvalues --- 0.35611 0.36095 0.36809 0.36856 0.40673 Eigenvalues --- 0.47191 0.51667 0.54016 0.57770 0.64119 Eigenvalues --- 1.07449 RFO step: Lambda=-2.95681619D-04 EMin= 1.00367641D-02 Quartic linear search produced a step of 0.26054. Iteration 1 RMS(Cart)= 0.01901271 RMS(Int)= 0.00026784 Iteration 2 RMS(Cart)= 0.00029953 RMS(Int)= 0.00008978 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00008978 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64545 -0.00157 0.00053 -0.00335 -0.00281 2.64264 R2 2.64016 -0.00013 0.00073 -0.00189 -0.00115 2.63901 R3 2.05880 -0.00016 -0.00009 -0.00047 -0.00055 2.05825 R4 2.64788 -0.00025 0.00103 -0.00243 -0.00140 2.64648 R5 2.05657 -0.00014 0.00024 -0.00052 -0.00028 2.05629 R6 2.67048 -0.00111 0.00099 -0.00610 -0.00516 2.66533 R7 2.79998 0.00334 -0.00039 0.00491 0.00454 2.80452 R8 2.63978 0.00050 0.00156 -0.00011 0.00144 2.64122 R9 2.83922 -0.00121 -0.00288 -0.00275 -0.00568 2.83354 R10 2.64715 -0.00182 0.00033 -0.00370 -0.00336 2.64379 R11 2.05804 0.00001 0.00037 -0.00012 0.00024 2.05828 R12 2.05688 -0.00011 -0.00001 -0.00033 -0.00034 2.05653 R13 2.75361 0.00027 0.00103 0.00028 0.00131 2.75492 R14 3.16893 0.00108 0.00813 0.00138 0.00953 3.17846 R15 3.46031 0.00420 -0.00689 0.01454 0.00772 3.46803 R16 2.70894 0.00011 0.00620 -0.00654 -0.00039 2.70854 R17 2.09506 -0.00011 -0.00191 0.00002 -0.00189 2.09318 R18 2.09682 0.00024 0.00010 0.00035 0.00045 2.09726 R19 2.08545 0.00103 0.00215 0.00217 0.00431 2.08977 R20 2.08700 0.00029 0.00318 -0.00024 0.00294 2.08994 A1 2.09939 0.00004 -0.00013 -0.00091 -0.00103 2.09836 A2 2.08675 0.00026 -0.00037 0.00235 0.00198 2.08872 A3 2.09702 -0.00030 0.00050 -0.00144 -0.00094 2.09607 A4 2.09441 0.00005 0.00002 0.00072 0.00072 2.09513 A5 2.08901 0.00024 -0.00064 0.00154 0.00092 2.08992 A6 2.09973 -0.00029 0.00062 -0.00226 -0.00163 2.09810 A7 2.08765 0.00014 0.00046 0.00126 0.00174 2.08939 A8 2.12341 0.00070 -0.00036 -0.00036 -0.00063 2.12278 A9 2.07162 -0.00084 0.00014 -0.00105 -0.00108 2.07054 A10 2.09459 -0.00044 -0.00097 -0.00201 -0.00296 2.09163 A11 2.07303 0.00142 0.00364 0.00903 0.01239 2.08542 A12 2.11555 -0.00098 -0.00259 -0.00701 -0.00952 2.10603 A13 2.09515 0.00017 0.00051 0.00163 0.00212 2.09727 A14 2.10079 -0.00037 0.00018 -0.00280 -0.00260 2.09818 A15 2.08724 0.00019 -0.00070 0.00117 0.00048 2.08773 A16 2.09502 0.00004 0.00012 -0.00069 -0.00058 2.09445 A17 2.09918 -0.00031 0.00050 -0.00163 -0.00113 2.09805 A18 2.08895 0.00026 -0.00061 0.00232 0.00171 2.09066 A19 1.96799 -0.00052 -0.01153 -0.00541 -0.01686 1.95114 A20 1.86854 0.00000 0.00681 -0.00113 0.00573 1.87427 A21 1.72285 -0.00052 0.00149 -0.00105 0.00021 1.72307 A22 2.14536 0.00012 -0.00297 0.00262 -0.00080 2.14456 A23 1.98751 0.00079 0.00504 0.00661 0.01137 1.99888 A24 1.97226 0.00025 0.00123 -0.00128 0.00004 1.97230 A25 1.92993 0.00033 0.00032 0.00375 0.00417 1.93410 A26 1.81279 -0.00112 -0.00528 -0.00954 -0.01465 1.79813 A27 1.85636 -0.00074 -0.00427 -0.00583 -0.01012 1.84624 A28 1.89732 0.00037 0.00242 0.00546 0.00776 1.90508 A29 1.87812 -0.00012 0.00620 0.00319 0.00926 1.88738 A30 1.94665 0.00010 -0.00633 0.00137 -0.00503 1.94162 A31 1.96238 0.00043 -0.00355 0.00304 -0.00060 1.96178 A32 1.89947 -0.00015 0.00414 -0.00140 0.00279 1.90226 A33 1.90977 0.00038 0.00129 0.00156 0.00293 1.91270 A34 1.86673 -0.00065 -0.00129 -0.00785 -0.00928 1.85746 D1 0.01003 0.00003 -0.00063 0.00138 0.00077 0.01080 D2 -3.12284 -0.00002 -0.00022 0.00084 0.00064 -3.12220 D3 -3.14010 0.00004 0.00002 0.00080 0.00083 -3.13926 D4 0.01022 -0.00001 0.00043 0.00027 0.00070 0.01093 D5 -0.00225 0.00003 -0.00045 0.00001 -0.00044 -0.00269 D6 3.13113 -0.00001 0.00058 -0.00128 -0.00072 3.13040 D7 -3.13526 0.00002 -0.00110 0.00057 -0.00052 -3.13578 D8 -0.00188 -0.00002 -0.00008 -0.00072 -0.00080 -0.00268 D9 -0.00342 -0.00011 0.00095 -0.00203 -0.00110 -0.00452 D10 -3.11054 0.00000 -0.00530 0.00332 -0.00197 -3.11251 D11 3.12939 -0.00006 0.00053 -0.00147 -0.00095 3.12844 D12 0.02227 0.00005 -0.00572 0.00388 -0.00182 0.02045 D13 -0.01096 0.00014 -0.00019 0.00134 0.00114 -0.00982 D14 3.12403 0.00017 -0.00910 0.00146 -0.00771 3.11632 D15 3.09718 0.00006 0.00587 -0.00384 0.00198 3.09917 D16 -0.05101 0.00009 -0.00304 -0.00372 -0.00686 -0.05787 D17 2.24145 0.00052 0.01325 0.00886 0.02217 2.26362 D18 -1.95963 0.00032 0.01862 0.00995 0.02846 -1.93117 D19 0.13723 -0.00014 0.00966 0.00293 0.01266 0.14989 D20 -0.86598 0.00061 0.00704 0.01411 0.02126 -0.84472 D21 1.21613 0.00041 0.01241 0.01520 0.02755 1.24368 D22 -2.97020 -0.00005 0.00345 0.00819 0.01175 -2.95845 D23 0.01876 -0.00008 -0.00089 0.00004 -0.00080 0.01796 D24 -3.12109 -0.00001 -0.00006 0.00090 0.00089 -3.12020 D25 -3.11606 -0.00012 0.00834 -0.00014 0.00807 -3.10799 D26 0.02727 -0.00005 0.00917 0.00072 0.00976 0.03703 D27 0.79619 -0.00002 -0.01020 -0.01387 -0.02421 0.77199 D28 2.85923 -0.00074 -0.01260 -0.02252 -0.03522 2.82402 D29 -1.29270 0.00016 -0.00838 -0.01358 -0.02199 -1.31468 D30 -2.35208 0.00001 -0.01925 -0.01373 -0.03310 -2.38518 D31 -0.28905 -0.00071 -0.02164 -0.02238 -0.04411 -0.33316 D32 1.84221 0.00019 -0.01743 -0.01344 -0.03088 1.81133 D33 -0.01219 -0.00001 0.00120 -0.00072 0.00044 -0.01175 D34 3.13757 0.00003 0.00017 0.00058 0.00074 3.13831 D35 3.12768 -0.00008 0.00038 -0.00158 -0.00124 3.12643 D36 -0.00575 -0.00004 -0.00065 -0.00028 -0.00095 -0.00670 D37 1.60954 -0.00046 -0.00370 -0.01829 -0.02200 1.58754 D38 -0.35769 -0.00001 -0.00836 -0.01461 -0.02290 -0.38058 D39 -1.04859 0.00000 0.00739 0.00186 0.00928 -1.03931 D40 3.12263 0.00003 0.00908 -0.00085 0.00823 3.13087 D41 1.08846 0.00068 0.00762 0.00848 0.01614 1.10461 D42 0.99614 -0.00079 -0.00236 -0.00489 -0.00725 0.98889 D43 -1.11582 -0.00076 -0.00067 -0.00760 -0.00830 -1.12412 D44 3.13319 -0.00011 -0.00213 0.00173 -0.00039 3.13281 D45 -0.47297 0.00049 0.01590 0.02668 0.04255 -0.43042 D46 -2.62543 0.00050 0.01501 0.03099 0.04607 -2.57935 D47 1.65705 0.00088 0.01648 0.03141 0.04768 1.70473 Item Value Threshold Converged? Maximum Force 0.004201 0.000450 NO RMS Force 0.000735 0.000300 NO Maximum Displacement 0.080603 0.001800 NO RMS Displacement 0.019019 0.001200 NO Predicted change in Energy=-1.904799D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.162699 0.698253 -0.057373 2 6 0 -0.979794 0.396053 0.624538 3 6 0 0.023624 1.364775 0.751038 4 6 0 -0.162590 2.642446 0.183414 5 6 0 -1.340914 2.929894 -0.511145 6 6 0 -2.343612 1.960991 -0.625699 7 1 0 -2.940054 -0.058973 -0.150302 8 1 0 -0.839581 -0.596159 1.048692 9 1 0 -1.482654 3.907976 -0.968982 10 1 0 -3.259925 2.192453 -1.165264 11 8 0 2.550020 0.851124 -0.909637 12 16 0 2.676336 1.600846 0.334251 13 8 0 2.237370 3.212751 0.139100 14 6 0 0.901031 3.686154 0.349897 15 1 0 0.811923 4.515163 -0.379293 16 1 0 0.887147 4.102841 1.378434 17 6 0 1.307246 1.070857 1.435466 18 1 0 1.384488 1.616858 2.394026 19 1 0 1.419987 -0.002489 1.677006 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398425 0.000000 3 C 2.424415 1.400454 0.000000 4 C 2.799696 2.430780 1.410430 0.000000 5 C 2.421045 2.800095 2.429952 1.397672 0.000000 6 C 1.396506 2.423246 2.802621 2.424026 1.399035 7 H 1.089177 2.156396 3.409231 3.888873 3.408926 8 H 2.156276 1.088141 2.163096 3.419880 3.888119 9 H 3.405262 3.889187 3.419826 2.161516 1.089197 10 H 2.159620 3.410197 3.890881 3.408065 2.157381 11 O 4.791602 3.875612 3.066652 3.429556 4.429385 12 S 4.938047 3.860450 2.695612 3.027736 4.315016 13 O 5.071677 4.303438 2.947907 2.467189 3.647869 14 C 4.298821 3.799696 2.513872 1.499444 2.517864 15 H 4.849826 4.602716 3.438606 2.184808 2.676784 16 H 4.791067 4.218306 2.938759 2.159346 3.148106 17 C 3.795776 2.518633 1.484087 2.489567 3.775985 18 H 4.408597 3.195509 2.148233 2.886535 4.194269 19 H 4.041627 2.650561 2.162559 3.425062 4.583607 6 7 8 9 10 6 C 0.000000 7 H 2.159166 0.000000 8 H 3.406569 2.477528 0.000000 9 H 2.156349 4.304757 4.977126 0.000000 10 H 1.088271 2.490258 4.305348 2.477950 0.000000 11 O 5.025939 5.616563 4.173616 5.060665 5.968247 12 S 5.123582 5.876532 4.207009 4.931376 6.151239 13 O 4.810116 6.131366 4.980239 3.943319 5.741309 14 C 3.802063 5.387959 4.675066 2.733240 4.673372 15 H 4.067175 5.920514 5.558077 2.445709 4.753176 16 H 4.363700 5.857064 5.017062 3.341301 5.226680 17 C 4.285966 4.672336 2.745432 4.649103 5.374088 18 H 4.809979 5.289960 3.413773 4.977906 5.879661 19 H 4.829325 4.727811 2.419270 5.542411 5.898970 11 12 13 14 15 11 O 0.000000 12 S 1.457839 0.000000 13 O 2.602860 1.681967 0.000000 14 C 3.513259 2.738697 1.433300 0.000000 15 H 4.089918 3.532482 1.999227 1.107662 0.000000 16 H 4.309766 3.248307 2.037477 1.109825 1.807007 17 C 2.663133 1.835203 2.670844 2.860638 3.924531 18 H 3.585945 2.431420 2.891189 2.948590 4.052074 19 H 2.948958 2.439690 3.656643 3.954317 5.000729 16 17 18 19 16 H 0.000000 17 C 3.061480 0.000000 18 H 2.731096 1.105857 0.000000 19 H 4.150518 1.105950 1.771345 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 -2.797978 -0.938954 -0.167989 2 6 0 -1.583483 -1.422913 0.328376 3 6 0 -0.507920 -0.547866 0.525172 4 6 0 -0.654143 0.820362 0.215518 5 6 0 -1.866225 1.291926 -0.296312 6 6 0 -2.940033 0.414467 -0.481517 7 1 0 -3.631246 -1.624418 -0.316686 8 1 0 -1.475765 -2.482158 0.552982 9 1 0 -1.979410 2.343576 -0.556259 10 1 0 -3.881998 0.788859 -0.877583 11 8 0 1.820530 -0.878965 -1.442834 12 16 0 2.107735 -0.378417 -0.104081 13 8 0 1.766401 1.262623 0.035527 14 6 0 0.489977 1.758507 0.458838 15 1 0 0.394828 2.710975 -0.098537 16 1 0 0.595748 1.979104 1.541362 17 6 0 0.807453 -1.029432 1.015481 18 1 0 1.006599 -0.673811 2.043486 19 1 0 0.866147 -2.133297 1.049585 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9494892 0.7934505 0.6627455 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.6034311646 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Exercise 3 TS comp\SJ1815outerC=Cproductendo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999979 -0.006318 0.001310 0.000926 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) = -0.766506824752E-01 A.U. after 14 cycles NFock= 13 Conv=0.74D-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 0.000655042 -0.001271240 0.000775024 2 6 -0.001307492 -0.000714003 -0.000404402 3 6 -0.000202767 0.000320524 -0.000617641 4 6 0.001292240 -0.000073350 0.000763451 5 6 -0.001842706 -0.000058046 -0.000631273 6 6 0.000374760 0.001647074 -0.000500517 7 1 -0.000125143 0.000051577 -0.000065398 8 1 0.000131416 -0.000005800 0.000111176 9 1 0.000088206 0.000150777 0.000033075 10 1 -0.000127865 -0.000120038 -0.000004135 11 8 -0.000371724 -0.000147049 0.000532158 12 16 0.001184458 0.001517208 -0.001684748 13 8 0.000825794 -0.001401255 0.001561633 14 6 -0.000369482 0.000334525 -0.000469882 15 1 -0.000266686 0.000525182 -0.000844467 16 1 -0.000062885 0.000352789 0.000138255 17 6 -0.000814918 -0.001534003 0.001339626 18 1 0.000597328 -0.000314000 -0.000026458 19 1 0.000342422 0.000739127 -0.000005476 ------------------------------------------------------------------- Cartesian Forces: Max 0.001842706 RMS 0.000778063 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001460598 RMS 0.000406061 Search for a local minimum. Step number 9 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 DE= -2.35D-04 DEPred=-1.90D-04 R= 1.23D+00 TightC=F SS= 1.41D+00 RLast= 1.37D-01 DXNew= 2.4000D+00 4.1116D-01 Trust test= 1.23D+00 RLast= 1.37D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00702 0.01547 0.01628 0.01711 0.01836 Eigenvalues --- 0.01914 0.01994 0.02030 0.02057 0.02239 Eigenvalues --- 0.02369 0.05067 0.05551 0.06696 0.07218 Eigenvalues --- 0.07938 0.09777 0.10664 0.11536 0.12262 Eigenvalues --- 0.15317 0.15904 0.15999 0.16000 0.16009 Eigenvalues --- 0.20163 0.21481 0.22000 0.22171 0.22965 Eigenvalues --- 0.24031 0.24673 0.28293 0.34722 0.34805 Eigenvalues --- 0.34864 0.34961 0.35072 0.35455 0.35512 Eigenvalues --- 0.35615 0.36685 0.36762 0.37069 0.43398 Eigenvalues --- 0.47826 0.51663 0.53970 0.56899 0.64240 Eigenvalues --- 1.07572 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 RFO step: Lambda=-3.59797989D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.32303 -0.32303 Iteration 1 RMS(Cart)= 0.01255812 RMS(Int)= 0.00013828 Iteration 2 RMS(Cart)= 0.00016032 RMS(Int)= 0.00005373 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00005373 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64264 -0.00036 -0.00091 -0.00093 -0.00183 2.64081 R2 2.63901 0.00138 -0.00037 0.00425 0.00389 2.64291 R3 2.05825 0.00006 -0.00018 0.00027 0.00009 2.05834 R4 2.64648 0.00108 -0.00045 0.00349 0.00303 2.64950 R5 2.05629 0.00007 -0.00009 0.00034 0.00025 2.05653 R6 2.66533 0.00074 -0.00167 0.00181 0.00012 2.66545 R7 2.80452 0.00132 0.00147 0.00057 0.00206 2.80657 R8 2.64122 0.00146 0.00046 0.00475 0.00520 2.64642 R9 2.83354 0.00037 -0.00184 -0.00060 -0.00247 2.83107 R10 2.64379 -0.00050 -0.00108 -0.00120 -0.00227 2.64152 R11 2.05828 0.00011 0.00008 0.00043 0.00051 2.05880 R12 2.05653 0.00008 -0.00011 0.00034 0.00023 2.05676 R13 2.75492 -0.00035 0.00042 -0.00028 0.00015 2.75507 R14 3.17846 -0.00075 0.00308 -0.00116 0.00191 3.18037 R15 3.46803 0.00113 0.00249 0.00180 0.00434 3.47238 R16 2.70854 0.00082 -0.00013 0.00461 0.00444 2.71298 R17 2.09318 0.00097 -0.00061 0.00215 0.00154 2.09472 R18 2.09726 0.00026 0.00015 0.00034 0.00048 2.09775 R19 2.08977 -0.00014 0.00139 -0.00044 0.00096 2.09073 R20 2.08994 -0.00068 0.00095 -0.00187 -0.00092 2.08902 A1 2.09836 0.00015 -0.00033 0.00002 -0.00031 2.09805 A2 2.08872 0.00007 0.00064 0.00097 0.00161 2.09033 A3 2.09607 -0.00022 -0.00030 -0.00099 -0.00129 2.09478 A4 2.09513 -0.00005 0.00023 0.00028 0.00049 2.09562 A5 2.08992 0.00019 0.00030 0.00108 0.00138 2.09130 A6 2.09810 -0.00013 -0.00053 -0.00135 -0.00186 2.09624 A7 2.08939 -0.00002 0.00056 0.00021 0.00078 2.09018 A8 2.12278 0.00016 -0.00020 -0.00212 -0.00224 2.12054 A9 2.07054 -0.00014 -0.00035 0.00185 0.00140 2.07194 A10 2.09163 -0.00016 -0.00096 -0.00127 -0.00220 2.08943 A11 2.08542 0.00039 0.00400 0.00542 0.00928 2.09470 A12 2.10603 -0.00023 -0.00308 -0.00413 -0.00710 2.09893 A13 2.09727 -0.00005 0.00068 0.00065 0.00130 2.09857 A14 2.09818 -0.00011 -0.00084 -0.00141 -0.00224 2.09594 A15 2.08773 0.00016 0.00016 0.00077 0.00094 2.08866 A16 2.09445 0.00013 -0.00019 0.00011 -0.00007 2.09437 A17 2.09805 -0.00022 -0.00037 -0.00115 -0.00152 2.09653 A18 2.09066 0.00009 0.00055 0.00104 0.00159 2.09225 A19 1.95114 0.00015 -0.00545 0.00161 -0.00381 1.94733 A20 1.87427 -0.00066 0.00185 -0.00097 0.00090 1.87517 A21 1.72307 0.00017 0.00007 0.00061 0.00054 1.72361 A22 2.14456 0.00061 -0.00026 0.00281 0.00223 2.14679 A23 1.99888 -0.00048 0.00367 0.00060 0.00404 2.00292 A24 1.97230 -0.00009 0.00001 -0.00181 -0.00174 1.97056 A25 1.93410 0.00012 0.00135 0.00224 0.00365 1.93774 A26 1.79813 0.00042 -0.00473 0.00131 -0.00332 1.79482 A27 1.84624 0.00007 -0.00327 -0.00340 -0.00664 1.83960 A28 1.90508 -0.00001 0.00251 0.00089 0.00335 1.90843 A29 1.88738 -0.00036 0.00299 -0.00031 0.00263 1.89001 A30 1.94162 0.00049 -0.00163 0.00434 0.00270 1.94432 A31 1.96178 0.00046 -0.00019 0.00258 0.00239 1.96418 A32 1.90226 -0.00033 0.00090 -0.00346 -0.00256 1.89970 A33 1.91270 -0.00004 0.00095 -0.00147 -0.00051 1.91218 A34 1.85746 -0.00024 -0.00300 -0.00193 -0.00494 1.85252 D1 0.01080 0.00001 0.00025 0.00009 0.00035 0.01115 D2 -3.12220 -0.00002 0.00021 -0.00043 -0.00022 -3.12242 D3 -3.13926 0.00002 0.00027 0.00056 0.00083 -3.13843 D4 0.01093 -0.00001 0.00023 0.00004 0.00027 0.01119 D5 -0.00269 0.00000 -0.00014 -0.00038 -0.00052 -0.00321 D6 3.13040 0.00001 -0.00023 0.00051 0.00027 3.13067 D7 -3.13578 -0.00001 -0.00017 -0.00086 -0.00102 -3.13680 D8 -0.00268 0.00000 -0.00026 0.00003 -0.00023 -0.00292 D9 -0.00452 -0.00002 -0.00035 0.00025 -0.00011 -0.00463 D10 -3.11251 0.00002 -0.00063 0.00248 0.00185 -3.11065 D11 3.12844 0.00001 -0.00031 0.00079 0.00048 3.12891 D12 0.02045 0.00004 -0.00059 0.00301 0.00243 0.02289 D13 -0.00982 0.00002 0.00037 -0.00029 0.00007 -0.00976 D14 3.11632 0.00009 -0.00249 0.00155 -0.00095 3.11537 D15 3.09917 0.00000 0.00064 -0.00253 -0.00191 3.09726 D16 -0.05787 0.00006 -0.00222 -0.00069 -0.00292 -0.06079 D17 2.26362 0.00018 0.00716 0.00425 0.01143 2.27505 D18 -1.93117 -0.00016 0.00919 0.00239 0.01158 -1.91959 D19 0.14989 0.00019 0.00409 0.00467 0.00876 0.15865 D20 -0.84472 0.00021 0.00687 0.00647 0.01338 -0.83134 D21 1.24368 -0.00013 0.00890 0.00462 0.01352 1.25721 D22 -2.95845 0.00022 0.00379 0.00690 0.01071 -2.94774 D23 0.01796 -0.00001 -0.00026 0.00001 -0.00023 0.01773 D24 -3.12020 -0.00001 0.00029 -0.00055 -0.00024 -3.12044 D25 -3.10799 -0.00008 0.00261 -0.00194 0.00063 -3.10736 D26 0.03703 -0.00008 0.00315 -0.00250 0.00063 0.03766 D27 0.77199 -0.00033 -0.00782 -0.01630 -0.02418 0.74781 D28 2.82402 -0.00020 -0.01138 -0.01549 -0.02692 2.79709 D29 -1.31468 -0.00018 -0.00710 -0.01395 -0.02106 -1.33574 D30 -2.38518 -0.00027 -0.01069 -0.01442 -0.02516 -2.41034 D31 -0.33316 -0.00013 -0.01425 -0.01361 -0.02790 -0.36106 D32 1.81133 -0.00012 -0.00998 -0.01207 -0.02203 1.78930 D33 -0.01175 0.00000 0.00014 0.00032 0.00045 -0.01129 D34 3.13831 0.00000 0.00024 -0.00055 -0.00032 3.13799 D35 3.12643 -0.00001 -0.00040 0.00087 0.00046 3.12689 D36 -0.00670 -0.00001 -0.00031 0.00000 -0.00031 -0.00701 D37 1.58754 -0.00082 -0.00711 -0.01829 -0.02541 1.56212 D38 -0.38058 -0.00021 -0.00740 -0.01803 -0.02543 -0.40601 D39 -1.03931 -0.00016 0.00300 -0.00054 0.00244 -1.03687 D40 3.13087 -0.00034 0.00266 -0.00356 -0.00089 3.12998 D41 1.10461 0.00016 0.00521 0.00152 0.00674 1.11135 D42 0.98889 -0.00013 -0.00234 0.00117 -0.00122 0.98767 D43 -1.12412 -0.00031 -0.00268 -0.00185 -0.00455 -1.12867 D44 3.13281 0.00018 -0.00012 0.00323 0.00308 3.13589 D45 -0.43042 0.00032 0.01375 0.02655 0.04030 -0.39012 D46 -2.57935 0.00042 0.01488 0.02754 0.04245 -2.53690 D47 1.70473 0.00023 0.01540 0.02731 0.04263 1.74737 Item Value Threshold Converged? Maximum Force 0.001461 0.000450 NO RMS Force 0.000406 0.000300 NO Maximum Displacement 0.050857 0.001800 NO RMS Displacement 0.012550 0.001200 NO Predicted change in Energy=-7.118598D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.165929 0.698441 -0.054000 2 6 0 -0.983716 0.394287 0.626254 3 6 0 0.023272 1.361725 0.751952 4 6 0 -0.159373 2.640140 0.184685 5 6 0 -1.340597 2.929095 -0.509871 6 6 0 -2.344666 1.963244 -0.623486 7 1 0 -2.946215 -0.055928 -0.146151 8 1 0 -0.843851 -0.597646 1.051509 9 1 0 -1.479688 3.908031 -0.967341 10 1 0 -3.261750 2.195270 -1.161737 11 8 0 2.558601 0.873107 -0.912537 12 16 0 2.681906 1.604666 0.342510 13 8 0 2.242906 3.219460 0.163240 14 6 0 0.898358 3.689010 0.344358 15 1 0 0.817791 4.500728 -0.406206 16 1 0 0.873964 4.127240 1.363984 17 6 0 1.307636 1.060752 1.434278 18 1 0 1.386207 1.594150 2.400381 19 1 0 1.422494 -0.013955 1.666346 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397456 0.000000 3 C 2.425305 1.402056 0.000000 4 C 2.802398 2.432773 1.410495 0.000000 5 C 2.421737 2.800607 2.430840 1.400426 0.000000 6 C 1.398566 2.423976 2.803709 2.426280 1.397831 7 H 1.089225 2.156550 3.410892 3.891622 3.408909 8 H 2.156358 1.088271 2.163510 3.420988 3.888774 9 H 3.406844 3.889978 3.420310 2.162854 1.089468 10 H 2.160649 3.410263 3.892091 3.411086 2.157373 11 O 4.805078 3.891678 3.071997 3.422526 4.426395 12 S 4.947723 3.870699 2.700925 3.028197 4.319860 13 O 5.083361 4.313592 2.953732 2.471238 3.657716 14 C 4.300238 3.804848 2.519556 1.498138 2.513980 15 H 4.846031 4.601549 3.438884 2.183068 2.671968 16 H 4.796695 4.234402 2.957420 2.161017 3.138656 17 C 3.796300 2.519399 1.485175 2.491599 3.779359 18 H 4.409530 3.194328 2.151496 2.896934 4.205605 19 H 4.042756 2.652979 2.164817 3.426637 4.586080 6 7 8 9 10 6 C 0.000000 7 H 2.160269 0.000000 8 H 3.408256 2.479472 0.000000 9 H 2.156066 4.305580 4.978068 0.000000 10 H 1.088391 2.489753 4.306399 2.479332 0.000000 11 O 5.031299 5.635020 4.194910 5.051885 5.973835 12 S 5.131096 5.888302 4.217086 4.933564 6.159433 13 O 4.821082 6.144173 4.988726 3.950955 5.753762 14 C 3.798973 5.389425 4.680895 2.724633 4.669698 15 H 4.060439 5.915951 5.556924 2.438149 4.746432 16 H 4.358038 5.862863 5.037170 3.320060 5.216886 17 C 4.288145 4.673327 2.743300 4.652305 5.376403 18 H 4.816577 5.289373 3.405376 4.990887 5.886726 19 H 4.831577 4.729960 2.419719 5.544451 5.900921 11 12 13 14 15 11 O 0.000000 12 S 1.457918 0.000000 13 O 2.600449 1.682979 0.000000 14 C 3.502213 2.743271 1.435649 0.000000 15 H 4.055419 3.524582 1.999217 1.108477 0.000000 16 H 4.313923 3.267329 2.034662 1.110080 1.810033 17 C 2.666020 1.837503 2.674002 2.874573 3.932017 18 H 3.587455 2.431826 2.894886 2.975512 4.080223 19 H 2.954362 2.441023 3.658877 3.966651 5.004348 16 17 18 19 16 H 0.000000 17 C 3.097799 0.000000 18 H 2.784432 1.106364 0.000000 19 H 4.188294 1.105461 1.768086 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 -2.804952 -0.934584 -0.168831 2 6 0 -1.591940 -1.424336 0.322727 3 6 0 -0.511110 -0.553433 0.520458 4 6 0 -0.651302 0.816698 0.216183 5 6 0 -1.865686 1.294174 -0.292226 6 6 0 -2.942432 0.422402 -0.478142 7 1 0 -3.642330 -1.615044 -0.317773 8 1 0 -1.486323 -2.484537 0.544433 9 1 0 -1.974319 2.347633 -0.547885 10 1 0 -3.884624 0.800460 -0.870496 11 8 0 1.825270 -0.856921 -1.450934 12 16 0 2.111337 -0.381697 -0.102656 13 8 0 1.774916 1.259327 0.059461 14 6 0 0.488781 1.758348 0.456856 15 1 0 0.400352 2.699673 -0.121771 16 1 0 0.586253 1.998051 1.536356 17 6 0 0.803799 -1.045963 1.004371 18 1 0 1.005638 -0.708432 2.038477 19 1 0 0.861530 -2.149731 1.024566 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9507476 0.7909468 0.6608589 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.4136440159 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Exercise 3 TS comp\SJ1815outerC=Cproductendo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 -0.003218 0.000344 0.000568 Ang= -0.38 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) = -0.767528328289E-01 A.U. after 16 cycles NFock= 15 Conv=0.29D-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 0.000546968 -0.000177929 0.000344406 2 6 -0.000716971 -0.000056018 -0.000315195 3 6 0.000580150 0.000771047 -0.000743665 4 6 -0.000622351 -0.001052750 0.000328332 5 6 -0.000626787 -0.000322626 0.000055719 6 6 0.000495465 0.000513195 0.000063376 7 1 -0.000026001 0.000085859 -0.000062745 8 1 0.000068141 0.000059129 0.000045397 9 1 0.000056191 -0.000011252 0.000080729 10 1 -0.000008592 -0.000113592 0.000024997 11 8 -0.000330399 -0.000323567 0.000646268 12 16 -0.000176542 0.002169894 -0.001451507 13 8 -0.000065519 -0.002023893 0.001970270 14 6 0.001750124 0.000055485 -0.000621071 15 1 -0.000430708 0.000473434 -0.000430378 16 1 -0.000336554 0.000241062 -0.000080019 17 6 -0.000615659 -0.000698049 0.000900298 18 1 0.000301115 -0.000120827 -0.000457287 19 1 0.000157929 0.000531399 -0.000297925 ------------------------------------------------------------------- Cartesian Forces: Max 0.002169894 RMS 0.000691859 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001823566 RMS 0.000315170 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 DE= -1.02D-04 DEPred=-7.12D-05 R= 1.43D+00 TightC=F SS= 1.41D+00 RLast= 1.08D-01 DXNew= 2.4000D+00 3.2274D-01 Trust test= 1.43D+00 RLast= 1.08D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00384 0.01547 0.01587 0.01721 0.01833 Eigenvalues --- 0.01881 0.01995 0.02028 0.02058 0.02237 Eigenvalues --- 0.02368 0.04773 0.05497 0.06660 0.07691 Eigenvalues --- 0.08245 0.09682 0.10691 0.11365 0.12280 Eigenvalues --- 0.13996 0.15941 0.15999 0.16000 0.16014 Eigenvalues --- 0.21196 0.21307 0.22001 0.22356 0.23463 Eigenvalues --- 0.24007 0.24855 0.28324 0.34756 0.34804 Eigenvalues --- 0.34875 0.35048 0.35130 0.35497 0.35517 Eigenvalues --- 0.35612 0.36416 0.36734 0.37087 0.43528 Eigenvalues --- 0.49013 0.51654 0.53607 0.58509 0.74367 Eigenvalues --- 1.07518 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 RFO step: Lambda=-2.36218293D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.72776 -0.65556 -0.07220 Iteration 1 RMS(Cart)= 0.01545346 RMS(Int)= 0.00024902 Iteration 2 RMS(Cart)= 0.00027925 RMS(Int)= 0.00011084 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00011084 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64081 -0.00062 -0.00154 -0.00207 -0.00359 2.63722 R2 2.64291 -0.00002 0.00275 -0.00072 0.00206 2.64497 R3 2.05834 -0.00004 0.00003 -0.00026 -0.00023 2.05811 R4 2.64950 0.00015 0.00210 0.00048 0.00257 2.65208 R5 2.05653 -0.00003 0.00016 -0.00010 0.00006 2.05659 R6 2.66545 -0.00063 -0.00028 -0.00286 -0.00318 2.66227 R7 2.80657 -0.00008 0.00182 -0.00008 0.00180 2.80838 R8 2.64642 -0.00001 0.00389 0.00003 0.00390 2.65032 R9 2.83107 0.00068 -0.00221 0.00125 -0.00101 2.83006 R10 2.64152 -0.00063 -0.00190 -0.00215 -0.00403 2.63748 R11 2.05880 -0.00005 0.00039 -0.00017 0.00022 2.05901 R12 2.05676 -0.00003 0.00014 -0.00022 -0.00008 2.05668 R13 2.75507 -0.00037 0.00020 -0.00031 -0.00010 2.75496 R14 3.18037 -0.00182 0.00208 -0.00307 -0.00101 3.17936 R15 3.47238 -0.00016 0.00372 0.00202 0.00583 3.47821 R16 2.71298 -0.00043 0.00320 -0.00111 0.00201 2.71499 R17 2.09472 0.00067 0.00099 0.00149 0.00248 2.09720 R18 2.09775 0.00003 0.00038 0.00001 0.00039 2.09814 R19 2.09073 -0.00044 0.00101 -0.00096 0.00004 2.09077 R20 2.08902 -0.00056 -0.00046 -0.00138 -0.00184 2.08718 A1 2.09805 0.00003 -0.00030 -0.00024 -0.00052 2.09752 A2 2.09033 0.00009 0.00131 0.00124 0.00255 2.09288 A3 2.09478 -0.00012 -0.00101 -0.00100 -0.00202 2.09276 A4 2.09562 -0.00004 0.00041 0.00022 0.00059 2.09620 A5 2.09130 0.00012 0.00107 0.00086 0.00195 2.09325 A6 2.09624 -0.00007 -0.00148 -0.00107 -0.00253 2.09371 A7 2.09018 -0.00005 0.00070 -0.00006 0.00065 2.09083 A8 2.12054 -0.00010 -0.00168 -0.00196 -0.00348 2.11706 A9 2.07194 0.00015 0.00094 0.00202 0.00279 2.07472 A10 2.08943 0.00008 -0.00181 -0.00031 -0.00206 2.08738 A11 2.09470 -0.00016 0.00765 0.00271 0.01009 2.10479 A12 2.09893 0.00008 -0.00585 -0.00239 -0.00803 2.09090 A13 2.09857 -0.00006 0.00110 0.00041 0.00146 2.10003 A14 2.09594 -0.00005 -0.00182 -0.00106 -0.00285 2.09309 A15 2.08866 0.00011 0.00072 0.00065 0.00139 2.09006 A16 2.09437 0.00004 -0.00009 -0.00002 -0.00011 2.09426 A17 2.09653 -0.00014 -0.00119 -0.00117 -0.00236 2.09417 A18 2.09225 0.00009 0.00128 0.00119 0.00248 2.09473 A19 1.94733 0.00049 -0.00399 0.00496 0.00099 1.94831 A20 1.87517 -0.00071 0.00107 -0.00272 -0.00157 1.87360 A21 1.72361 0.00000 0.00041 -0.00175 -0.00164 1.72196 A22 2.14679 0.00061 0.00157 0.00260 0.00348 2.15027 A23 2.00292 -0.00041 0.00376 0.00186 0.00511 2.00803 A24 1.97056 -0.00012 -0.00126 -0.00219 -0.00334 1.96722 A25 1.93774 -0.00014 0.00295 -0.00111 0.00197 1.93972 A26 1.79482 0.00053 -0.00347 0.00308 -0.00017 1.79465 A27 1.83960 0.00029 -0.00556 -0.00038 -0.00584 1.83376 A28 1.90843 -0.00009 0.00300 -0.00098 0.00197 1.91040 A29 1.89001 -0.00024 0.00258 -0.00137 0.00118 1.89119 A30 1.94432 0.00027 0.00160 0.00203 0.00360 1.94791 A31 1.96418 0.00020 0.00170 0.00097 0.00271 1.96689 A32 1.89970 -0.00021 -0.00166 -0.00186 -0.00355 1.89615 A33 1.91218 -0.00009 -0.00016 -0.00043 -0.00057 1.91162 A34 1.85252 0.00005 -0.00426 0.00056 -0.00371 1.84881 D1 0.01115 -0.00002 0.00031 -0.00029 0.00002 0.01117 D2 -3.12242 -0.00004 -0.00011 -0.00069 -0.00080 -3.12321 D3 -3.13843 0.00000 0.00067 -0.00042 0.00025 -3.13817 D4 0.01119 -0.00003 0.00025 -0.00081 -0.00057 0.01063 D5 -0.00321 0.00001 -0.00041 0.00023 -0.00018 -0.00339 D6 3.13067 0.00001 0.00014 -0.00014 -0.00001 3.13066 D7 -3.13680 0.00000 -0.00078 0.00034 -0.00044 -3.13724 D8 -0.00292 -0.00001 -0.00023 -0.00003 -0.00026 -0.00318 D9 -0.00463 0.00000 -0.00016 0.00014 -0.00002 -0.00465 D10 -3.11065 -0.00007 0.00120 0.00008 0.00130 -3.10936 D11 3.12891 0.00002 0.00028 0.00055 0.00082 3.12974 D12 0.02289 -0.00004 0.00164 0.00049 0.00214 0.02502 D13 -0.00976 0.00003 0.00013 0.00008 0.00020 -0.00955 D14 3.11537 0.00005 -0.00125 0.00116 -0.00006 3.11531 D15 3.09726 0.00008 -0.00124 0.00006 -0.00121 3.09606 D16 -0.06079 0.00010 -0.00262 0.00114 -0.00147 -0.06226 D17 2.27505 0.00009 0.00992 0.00324 0.01322 2.28827 D18 -1.91959 -0.00016 0.01048 0.00130 0.01178 -1.90781 D19 0.15865 0.00023 0.00729 0.00409 0.01138 0.17003 D20 -0.83134 0.00003 0.01127 0.00322 0.01457 -0.81677 D21 1.25721 -0.00021 0.01183 0.00129 0.01312 1.27033 D22 -2.94774 0.00017 0.00864 0.00407 0.01272 -2.93502 D23 0.01773 -0.00003 -0.00023 -0.00015 -0.00036 0.01737 D24 -3.12044 -0.00002 -0.00011 -0.00067 -0.00076 -3.12120 D25 -3.10736 -0.00004 0.00104 -0.00128 -0.00027 -3.10763 D26 0.03766 -0.00004 0.00116 -0.00180 -0.00067 0.03699 D27 0.74781 -0.00026 -0.01935 -0.01514 -0.03459 0.71322 D28 2.79709 0.00006 -0.02214 -0.01138 -0.03363 2.76346 D29 -1.33574 -0.00025 -0.01691 -0.01512 -0.03202 -1.36776 D30 -2.41034 -0.00024 -0.02070 -0.01403 -0.03479 -2.44513 D31 -0.36106 0.00008 -0.02349 -0.01027 -0.03384 -0.39489 D32 1.78930 -0.00023 -0.01827 -0.01401 -0.03223 1.75707 D33 -0.01129 0.00001 0.00036 -0.00001 0.00034 -0.01095 D34 3.13799 0.00001 -0.00018 0.00037 0.00019 3.13818 D35 3.12689 0.00000 0.00024 0.00051 0.00074 3.12762 D36 -0.00701 0.00001 -0.00030 0.00089 0.00059 -0.00643 D37 1.56212 -0.00090 -0.02008 -0.02177 -0.04192 1.52020 D38 -0.40601 -0.00026 -0.02016 -0.01949 -0.03967 -0.44568 D39 -1.03687 -0.00018 0.00245 0.00040 0.00279 -1.03407 D40 3.12998 -0.00025 -0.00005 -0.00015 -0.00017 3.12981 D41 1.11135 -0.00014 0.00607 0.00045 0.00654 1.11789 D42 0.98767 0.00012 -0.00141 0.00421 0.00267 0.99035 D43 -1.12867 0.00005 -0.00391 0.00367 -0.00029 -1.12895 D44 3.13589 0.00016 0.00222 0.00427 0.00642 -3.14087 D45 -0.39012 0.00029 0.03240 0.02579 0.05819 -0.33193 D46 -2.53690 0.00030 0.03422 0.02529 0.05954 -2.47737 D47 1.74737 0.00007 0.03447 0.02526 0.05962 1.80699 Item Value Threshold Converged? Maximum Force 0.001824 0.000450 NO RMS Force 0.000315 0.000300 NO Maximum Displacement 0.065464 0.001800 NO RMS Displacement 0.015442 0.001200 NO Predicted change in Energy=-6.640019D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.168189 0.699335 -0.050220 2 6 0 -0.987226 0.393228 0.627427 3 6 0 0.023340 1.359030 0.752181 4 6 0 -0.155728 2.636735 0.186359 5 6 0 -1.339575 2.927491 -0.507139 6 6 0 -2.344643 1.965656 -0.619727 7 1 0 -2.951705 -0.051495 -0.142424 8 1 0 -0.847163 -0.598186 1.053905 9 1 0 -1.475638 3.907640 -0.963196 10 1 0 -3.262670 2.197663 -1.156290 11 8 0 2.563080 0.897110 -0.915468 12 16 0 2.687050 1.609312 0.350535 13 8 0 2.248680 3.226455 0.197882 14 6 0 0.896533 3.691591 0.337487 15 1 0 0.826254 4.481319 -0.439059 16 1 0 0.854244 4.157974 1.344181 17 6 0 1.307626 1.049168 1.432753 18 1 0 1.388538 1.568650 2.406244 19 1 0 1.424542 -0.026860 1.652735 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395558 0.000000 3 C 2.425252 1.403418 0.000000 4 C 2.803478 2.432952 1.408812 0.000000 5 C 2.420756 2.798907 2.429711 1.402488 0.000000 6 C 1.399658 2.422913 2.803118 2.427236 1.395696 7 H 1.089103 2.156300 3.411861 3.892579 3.406809 8 H 2.155867 1.088303 2.163217 3.419859 3.887124 9 H 3.406813 3.888408 3.418313 2.163062 1.089583 10 H 2.160154 3.408120 3.891456 3.413001 2.156928 11 O 4.813801 3.903728 3.073223 3.410606 4.418133 12 S 4.956007 3.880184 2.705422 3.027200 4.322836 13 O 5.094764 4.322357 2.957475 2.475698 3.669060 14 C 4.300748 3.809437 2.524931 1.497602 2.509466 15 H 4.839555 4.597673 3.436919 2.181267 2.666427 16 H 4.800171 4.251830 2.979085 2.162120 3.123189 17 C 3.795113 2.518958 1.486130 2.493045 3.781395 18 H 4.409108 3.192187 2.154908 2.907483 4.216260 19 H 4.041674 2.654120 2.166808 3.426697 4.586239 6 7 8 9 10 6 C 0.000000 7 H 2.159917 0.000000 8 H 3.408339 2.481768 0.000000 9 H 2.155097 4.304323 4.976560 0.000000 10 H 1.088347 2.486632 4.305393 2.480885 0.000000 11 O 5.031402 5.648921 4.212375 5.037540 5.974010 12 S 5.136762 5.898886 4.225925 4.933170 6.165699 13 O 4.832879 6.156685 4.994487 3.960133 5.767770 14 C 3.794777 5.389800 4.685714 2.713973 4.664992 15 H 4.051641 5.908247 5.552535 2.429513 4.738017 16 H 4.346961 5.866419 5.059654 3.288617 5.200399 17 C 4.288554 4.672745 2.738689 4.653815 5.376782 18 H 4.821904 5.287560 3.394460 5.002750 5.892456 19 H 4.831248 4.730195 2.417779 5.543864 5.899922 11 12 13 14 15 11 O 0.000000 12 S 1.457863 0.000000 13 O 2.600816 1.682446 0.000000 14 C 3.486603 2.746271 1.436712 0.000000 15 H 4.011245 3.512043 2.000918 1.109790 0.000000 16 H 4.319649 3.292748 2.031300 1.110286 1.812535 17 C 2.667101 1.840589 2.674148 2.889810 3.938916 18 H 3.586682 2.431815 2.892236 3.004780 4.110421 19 H 2.957305 2.442685 3.657849 3.979390 5.005720 16 17 18 19 16 H 0.000000 17 C 3.142940 0.000000 18 H 2.849219 1.106387 0.000000 19 H 4.234771 1.104490 1.764858 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 -2.811264 -0.928797 -0.167924 2 6 0 -1.600354 -1.424097 0.317828 3 6 0 -0.513882 -0.557897 0.514946 4 6 0 -0.647659 0.812235 0.215623 5 6 0 -1.863989 1.295674 -0.288161 6 6 0 -2.943619 0.430734 -0.473214 7 1 0 -3.653378 -1.603225 -0.316708 8 1 0 -1.496566 -2.484895 0.537688 9 1 0 -1.967286 2.350847 -0.539421 10 1 0 -3.886242 0.811797 -0.861483 11 8 0 1.825196 -0.834765 -1.459076 12 16 0 2.114398 -0.385093 -0.102787 13 8 0 1.785206 1.253439 0.090779 14 6 0 0.489187 1.758350 0.450696 15 1 0 0.408437 2.684327 -0.155670 16 1 0 0.571833 2.025852 1.525102 17 6 0 0.799634 -1.063217 0.992344 18 1 0 1.005612 -0.744240 2.031536 19 1 0 0.855683 -2.166274 0.997096 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9539961 0.7891137 0.6595415 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.3218965539 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Exercise 3 TS comp\SJ1815outerC=Cproductendo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 -0.003149 0.000200 0.000778 Ang= -0.37 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.768473268320E-01 A.U. after 16 cycles NFock= 15 Conv=0.40D-08 -V/T= 0.9978 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000082785 0.000024717 -0.000014549 2 6 0.000123918 -0.000091042 0.000179260 3 6 0.001807281 0.000253470 -0.000138080 4 6 -0.001552536 -0.000755744 -0.000206838 5 6 0.000367779 0.000329710 0.000330271 6 6 -0.000157886 -0.000162400 0.000025642 7 1 -0.000006194 -0.000059883 -0.000011209 8 1 -0.000014587 -0.000004102 0.000002656 9 1 -0.000046871 -0.000042916 0.000023527 10 1 -0.000017919 0.000032426 -0.000036389 11 8 -0.000209395 -0.000407524 0.000517830 12 16 -0.001591979 0.002307297 -0.000809448 13 8 -0.000448594 -0.002403532 0.002035341 14 6 0.002766093 0.000076619 -0.000825200 15 1 -0.000428665 0.000229426 0.000061341 16 1 -0.000436092 0.000121935 -0.000208543 17 6 -0.000000009 0.000277922 0.000242962 18 1 -0.000056206 0.000129306 -0.000661881 19 1 -0.000015353 0.000144315 -0.000506692 ------------------------------------------------------------------- Cartesian Forces: Max 0.002766093 RMS 0.000791008 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002424476 RMS 0.000404694 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 DE= -9.45D-05 DEPred=-6.64D-05 R= 1.42D+00 TightC=F SS= 1.41D+00 RLast= 1.49D-01 DXNew= 2.4000D+00 4.4665D-01 Trust test= 1.42D+00 RLast= 1.49D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00203 0.01547 0.01576 0.01724 0.01833 Eigenvalues --- 0.01865 0.01997 0.02025 0.02060 0.02234 Eigenvalues --- 0.02369 0.04582 0.05466 0.06618 0.07714 Eigenvalues --- 0.08206 0.09859 0.10715 0.11092 0.12319 Eigenvalues --- 0.13941 0.15999 0.16000 0.16009 0.16022 Eigenvalues --- 0.21195 0.21757 0.22002 0.22437 0.23621 Eigenvalues --- 0.24323 0.25449 0.28576 0.34768 0.34813 Eigenvalues --- 0.34874 0.35081 0.35234 0.35488 0.35511 Eigenvalues --- 0.35645 0.36169 0.36767 0.37231 0.43608 Eigenvalues --- 0.49259 0.51658 0.54939 0.59086 0.85738 Eigenvalues --- 1.07507 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 RFO step: Lambda=-2.71006759D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.15081 -1.08204 -0.23179 0.16303 Iteration 1 RMS(Cart)= 0.02314984 RMS(Int)= 0.00060880 Iteration 2 RMS(Cart)= 0.00068480 RMS(Int)= 0.00025144 Iteration 3 RMS(Cart)= 0.00000042 RMS(Int)= 0.00025144 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63722 0.00013 -0.00380 0.00002 -0.00373 2.63349 R2 2.64497 0.00008 0.00283 0.00146 0.00437 2.64934 R3 2.05811 0.00005 -0.00017 0.00018 0.00001 2.05811 R4 2.65208 0.00003 0.00340 0.00076 0.00413 2.65621 R5 2.05659 0.00000 0.00013 0.00006 0.00019 2.05679 R6 2.66227 -0.00036 -0.00281 -0.00037 -0.00323 2.65904 R7 2.80838 -0.00120 0.00148 -0.00067 0.00096 2.80934 R8 2.65032 -0.00031 0.00461 0.00081 0.00537 2.65568 R9 2.83006 0.00078 -0.00041 0.00121 0.00070 2.83075 R10 2.63748 0.00025 -0.00425 0.00019 -0.00404 2.63345 R11 2.05901 -0.00004 0.00025 0.00011 0.00035 2.05937 R12 2.05668 0.00004 -0.00002 0.00023 0.00020 2.05688 R13 2.75496 -0.00023 -0.00032 0.00018 -0.00014 2.75482 R14 3.17936 -0.00242 -0.00258 -0.00128 -0.00394 3.17542 R15 3.47821 -0.00143 0.00575 -0.00243 0.00349 3.48170 R16 2.71499 -0.00106 0.00268 -0.00337 -0.00088 2.71411 R17 2.09720 0.00015 0.00327 -0.00041 0.00286 2.10006 R18 2.09814 -0.00012 0.00041 -0.00001 0.00040 2.09854 R19 2.09077 -0.00053 -0.00059 -0.00002 -0.00061 2.09016 R20 2.08718 -0.00024 -0.00266 0.00061 -0.00205 2.08514 A1 2.09752 -0.00003 -0.00046 -0.00020 -0.00062 2.09690 A2 2.09288 -0.00002 0.00272 0.00017 0.00287 2.09575 A3 2.09276 0.00005 -0.00226 0.00003 -0.00224 2.09052 A4 2.09620 -0.00003 0.00059 0.00024 0.00076 2.09696 A5 2.09325 0.00000 0.00219 0.00015 0.00237 2.09562 A6 2.09371 0.00003 -0.00277 -0.00039 -0.00312 2.09059 A7 2.09083 -0.00007 0.00052 -0.00009 0.00045 2.09127 A8 2.11706 -0.00026 -0.00406 -0.00177 -0.00549 2.11157 A9 2.07472 0.00033 0.00348 0.00193 0.00506 2.07979 A10 2.08738 0.00032 -0.00204 0.00024 -0.00167 2.08570 A11 2.10479 -0.00075 0.01022 0.00167 0.01131 2.11610 A12 2.09090 0.00042 -0.00818 -0.00194 -0.00966 2.08124 A13 2.10003 -0.00015 0.00143 -0.00001 0.00131 2.10134 A14 2.09309 0.00012 -0.00301 -0.00001 -0.00296 2.09013 A15 2.09006 0.00003 0.00159 0.00001 0.00166 2.09172 A16 2.09426 -0.00005 -0.00004 -0.00016 -0.00019 2.09407 A17 2.09417 0.00005 -0.00264 0.00006 -0.00259 2.09158 A18 2.09473 -0.00001 0.00268 0.00010 0.00278 2.09750 A19 1.94831 0.00062 0.00362 0.00217 0.00581 1.95412 A20 1.87360 -0.00053 -0.00268 0.00011 -0.00237 1.87123 A21 1.72196 0.00002 -0.00189 -0.00216 -0.00476 1.71720 A22 2.15027 0.00060 0.00429 0.00151 0.00421 2.15449 A23 2.00803 -0.00034 0.00430 0.00391 0.00702 2.01504 A24 1.96722 -0.00008 -0.00397 -0.00127 -0.00501 1.96221 A25 1.93972 -0.00027 0.00184 -0.00171 0.00041 1.94012 A26 1.79465 0.00057 0.00197 0.00202 0.00443 1.79908 A27 1.83376 0.00033 -0.00552 -0.00167 -0.00685 1.82691 A28 1.91040 -0.00014 0.00123 -0.00119 -0.00001 1.91039 A29 1.89119 -0.00010 0.00003 0.00010 0.00017 1.89136 A30 1.94791 0.00002 0.00515 -0.00210 0.00292 1.95083 A31 1.96689 -0.00008 0.00339 -0.00139 0.00212 1.96901 A32 1.89615 -0.00006 -0.00472 0.00108 -0.00370 1.89245 A33 1.91162 -0.00009 -0.00117 0.00053 -0.00059 1.91102 A34 1.84881 0.00030 -0.00310 0.00192 -0.00120 1.84760 D1 0.01117 -0.00003 -0.00008 -0.00068 -0.00075 0.01042 D2 -3.12321 -0.00004 -0.00104 -0.00055 -0.00159 -3.12480 D3 -3.13817 -0.00001 0.00021 -0.00068 -0.00046 -3.13864 D4 0.01063 -0.00003 -0.00075 -0.00055 -0.00130 0.00933 D5 -0.00339 0.00002 -0.00017 0.00044 0.00027 -0.00312 D6 3.13066 0.00001 0.00012 0.00018 0.00030 3.13096 D7 -3.13724 0.00000 -0.00049 0.00045 -0.00004 -3.13727 D8 -0.00318 0.00000 -0.00019 0.00018 -0.00002 -0.00320 D9 -0.00465 0.00001 0.00015 -0.00005 0.00009 -0.00456 D10 -3.10936 -0.00010 0.00194 -0.00249 -0.00056 -3.10992 D11 3.12974 0.00002 0.00113 -0.00018 0.00095 3.13068 D12 0.02502 -0.00008 0.00292 -0.00262 0.00030 0.02532 D13 -0.00955 0.00002 0.00005 0.00100 0.00106 -0.00849 D14 3.11531 0.00001 0.00113 -0.00153 -0.00029 3.11502 D15 3.09606 0.00011 -0.00184 0.00331 0.00148 3.09754 D16 -0.06226 0.00011 -0.00077 0.00078 0.00013 -0.06214 D17 2.28827 0.00002 0.01238 0.00709 0.01962 2.30789 D18 -1.90781 -0.00010 0.00971 0.00721 0.01693 -1.89089 D19 0.17003 0.00025 0.01163 0.00725 0.01889 0.18892 D20 -0.81677 -0.00008 0.01422 0.00471 0.01907 -0.79771 D21 1.27033 -0.00020 0.01154 0.00484 0.01637 1.28670 D22 -2.93502 0.00015 0.01346 0.00487 0.01833 -2.91669 D23 0.01737 -0.00003 -0.00030 -0.00125 -0.00154 0.01583 D24 -3.12120 -0.00002 -0.00104 -0.00076 -0.00178 -3.12298 D25 -3.10763 -0.00001 -0.00158 0.00123 -0.00041 -3.10804 D26 0.03699 0.00000 -0.00232 0.00171 -0.00066 0.03633 D27 0.71322 -0.00028 -0.03752 -0.01947 -0.05712 0.65610 D28 2.76346 0.00017 -0.03482 -0.01496 -0.05001 2.71345 D29 -1.36776 -0.00026 -0.03471 -0.01875 -0.05339 -1.42115 D30 -2.44513 -0.00029 -0.03637 -0.02198 -0.05839 -2.50353 D31 -0.39489 0.00017 -0.03367 -0.01748 -0.05128 -0.44618 D32 1.75707 -0.00027 -0.03357 -0.02126 -0.05467 1.70240 D33 -0.01095 0.00001 0.00035 0.00053 0.00087 -0.01008 D34 3.13818 0.00002 0.00008 0.00080 0.00088 3.13906 D35 3.12762 0.00001 0.00108 0.00005 0.00111 3.12873 D36 -0.00643 0.00001 0.00081 0.00031 0.00111 -0.00532 D37 1.52020 -0.00076 -0.04640 -0.02513 -0.07173 1.44848 D38 -0.44568 -0.00038 -0.04366 -0.02490 -0.06861 -0.51429 D39 -1.03407 -0.00015 0.00187 0.00387 0.00560 -1.02848 D40 3.12981 -0.00009 -0.00159 0.00571 0.00417 3.13398 D41 1.11789 -0.00037 0.00536 0.00255 0.00795 1.12584 D42 0.99035 0.00036 0.00417 0.00537 0.00920 0.99955 D43 -1.12895 0.00042 0.00071 0.00721 0.00777 -1.12118 D44 -3.14087 0.00014 0.00767 0.00405 0.01156 -3.12932 D45 -0.33193 0.00024 0.06280 0.03254 0.09536 -0.23657 D46 -2.47737 0.00013 0.06392 0.03045 0.09439 -2.38298 D47 1.80699 -0.00008 0.06377 0.03157 0.09520 1.90219 Item Value Threshold Converged? Maximum Force 0.002424 0.000450 NO RMS Force 0.000405 0.000300 NO Maximum Displacement 0.109492 0.001800 NO RMS Displacement 0.023117 0.001200 NO Predicted change in Energy=-6.792480D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.170812 0.699992 -0.044444 2 6 0 -0.990245 0.391267 0.628632 3 6 0 0.025439 1.355200 0.750858 4 6 0 -0.150282 2.632248 0.186761 5 6 0 -1.338697 2.926493 -0.503191 6 6 0 -2.345523 1.969334 -0.613448 7 1 0 -2.958184 -0.046868 -0.136091 8 1 0 -0.849477 -0.599612 1.056377 9 1 0 -1.471871 3.908445 -0.956663 10 1 0 -3.265518 2.201862 -1.146620 11 8 0 2.565981 0.931388 -0.918813 12 16 0 2.692281 1.615512 0.362267 13 8 0 2.255618 3.234649 0.255823 14 6 0 0.896770 3.694306 0.326872 15 1 0 0.844452 4.451002 -0.485326 16 1 0 0.822880 4.202682 1.311403 17 6 0 1.308161 1.033480 1.429984 18 1 0 1.389462 1.535290 2.412306 19 1 0 1.426914 -0.044854 1.631482 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393585 0.000000 3 C 2.425969 1.405604 0.000000 4 C 2.805283 2.433677 1.407102 0.000000 5 C 2.420779 2.798180 2.429500 1.405327 0.000000 6 C 1.401969 2.422774 2.803561 2.428760 1.393560 7 H 1.089107 2.156281 3.413867 3.894382 3.405639 8 H 2.155622 1.088404 2.163356 3.419068 3.886516 9 H 3.408054 3.887886 3.417108 2.163953 1.089771 10 H 2.160737 3.406851 3.891999 3.415821 2.156787 11 O 4.822373 3.915746 3.069491 3.390178 4.404509 12 S 4.965206 3.889824 2.707547 3.024024 4.326255 13 O 5.109592 4.331216 2.958223 2.481131 3.686484 14 C 4.302773 3.816012 2.531876 1.497971 2.505165 15 H 4.832833 4.592218 3.432627 2.179235 2.662816 16 H 4.803057 4.275568 3.009697 2.162898 3.097390 17 C 3.793205 2.517394 1.486637 2.495740 3.785039 18 H 4.405553 3.186423 2.157174 2.920134 4.228288 19 H 4.038213 2.653031 2.167898 3.426608 4.586321 6 7 8 9 10 6 C 0.000000 7 H 2.160623 0.000000 8 H 3.409685 2.484784 0.000000 9 H 2.154349 4.304296 4.976171 0.000000 10 H 1.088454 2.484433 4.305659 2.483079 0.000000 11 O 5.029260 5.664454 4.232102 5.016827 5.972636 12 S 5.143606 5.910975 4.234692 4.933283 6.173809 13 O 4.850480 6.172980 4.998405 3.977222 5.789338 14 C 3.791068 5.391789 4.692471 2.702549 4.660816 15 H 4.043642 5.900241 5.545714 2.425259 4.731575 16 H 4.328011 5.869443 5.091547 3.239842 5.173022 17 C 4.289620 4.671343 2.731661 4.657261 5.377968 18 H 4.826354 5.282005 3.377750 5.016876 5.897382 19 H 4.829901 4.727939 2.412563 5.543467 5.897839 11 12 13 14 15 11 O 0.000000 12 S 1.457788 0.000000 13 O 2.604056 1.680360 0.000000 14 C 3.460017 2.747090 1.436245 0.000000 15 H 3.941987 3.488968 2.005045 1.111302 0.000000 16 H 4.325925 3.330010 2.025851 1.110499 1.813935 17 C 2.666343 1.842436 2.668609 2.909656 3.944984 18 H 3.584027 2.430315 2.878969 3.041896 4.146648 19 H 2.958805 2.443128 3.651620 3.995545 5.003285 16 17 18 19 16 H 0.000000 17 C 3.208334 0.000000 18 H 2.940746 1.106065 0.000000 19 H 4.302194 1.103407 1.762936 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 -2.819267 -0.921728 -0.164051 2 6 0 -1.609663 -1.423881 0.312162 3 6 0 -0.515276 -0.563295 0.505633 4 6 0 -0.642126 0.806949 0.211904 5 6 0 -1.862190 1.298655 -0.282680 6 6 0 -2.946161 0.441861 -0.464119 7 1 0 -3.667335 -1.589083 -0.310926 8 1 0 -1.507756 -2.485405 0.529892 9 1 0 -1.959603 2.355976 -0.528003 10 1 0 -3.890202 0.826969 -0.845185 11 8 0 1.821346 -0.803957 -1.470234 12 16 0 2.116994 -0.389747 -0.104157 13 8 0 1.799497 1.242120 0.140417 14 6 0 0.492656 1.758318 0.437918 15 1 0 0.425224 2.659834 -0.208389 16 1 0 0.548798 2.069666 1.502398 17 6 0 0.795289 -1.085349 0.974639 18 1 0 1.004789 -0.789121 2.019503 19 1 0 0.847862 -2.187367 0.957323 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9595285 0.7872231 0.6581697 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.2528553203 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Exercise 3 TS comp\SJ1815outerC=Cproductendo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 -0.004167 0.000043 0.001100 Ang= -0.49 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) = -0.769679171991E-01 A.U. after 16 cycles NFock= 15 Conv=0.41D-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 -0.000619916 0.000975276 -0.000622041 2 6 0.000972135 0.000300439 0.000473717 3 6 0.002009426 -0.000280249 0.000212722 4 6 -0.002462440 -0.000401054 -0.000657151 5 6 0.001556360 0.000552394 0.000794787 6 6 -0.000482951 -0.001441451 0.000352891 7 1 0.000087829 -0.000092639 0.000048591 8 1 -0.000134836 -0.000012611 -0.000074817 9 1 -0.000132224 -0.000154498 0.000004445 10 1 0.000081661 0.000130921 -0.000011356 11 8 -0.000084590 -0.000384960 0.000186372 12 16 -0.002367968 0.002101081 -0.000008026 13 8 -0.000278194 -0.002540835 0.001665121 14 6 0.002506312 0.000203749 -0.001053233 15 1 -0.000303187 -0.000137281 0.000509417 16 1 -0.000431364 -0.000000532 -0.000206399 17 6 0.000628505 0.001127515 -0.000487045 18 1 -0.000372909 0.000354325 -0.000587359 19 1 -0.000171649 -0.000299591 -0.000540637 ------------------------------------------------------------------- Cartesian Forces: Max 0.002540835 RMS 0.000938236 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002613538 RMS 0.000496537 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 DE= -1.21D-04 DEPred=-6.79D-05 R= 1.78D+00 TightC=F SS= 1.41D+00 RLast= 2.40D-01 DXNew= 2.4000D+00 7.2063D-01 Trust test= 1.78D+00 RLast= 2.40D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00097 0.01547 0.01578 0.01717 0.01831 Eigenvalues --- 0.01859 0.01999 0.02027 0.02061 0.02233 Eigenvalues --- 0.02369 0.04499 0.05442 0.06561 0.07612 Eigenvalues --- 0.07957 0.09979 0.10716 0.11123 0.12387 Eigenvalues --- 0.14391 0.15999 0.16000 0.16011 0.16129 Eigenvalues --- 0.21306 0.21884 0.22003 0.22559 0.23597 Eigenvalues --- 0.24494 0.26232 0.28393 0.34773 0.34814 Eigenvalues --- 0.34874 0.35082 0.35442 0.35475 0.35551 Eigenvalues --- 0.35651 0.36740 0.37068 0.37399 0.44440 Eigenvalues --- 0.48978 0.51667 0.55259 0.59214 0.94571 Eigenvalues --- 1.08073 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-3.32995379D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.63369 -1.78327 -0.21421 0.46595 -0.10216 Iteration 1 RMS(Cart)= 0.04177895 RMS(Int)= 0.00202911 Iteration 2 RMS(Cart)= 0.00224826 RMS(Int)= 0.00085005 Iteration 3 RMS(Cart)= 0.00000486 RMS(Int)= 0.00085004 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00085004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63349 0.00048 -0.00517 0.00017 -0.00483 2.62866 R2 2.64934 -0.00090 0.00529 -0.00226 0.00331 2.65264 R3 2.05811 0.00000 -0.00004 -0.00020 -0.00025 2.05787 R4 2.65621 -0.00055 0.00512 -0.00024 0.00478 2.66098 R5 2.05679 -0.00004 0.00018 -0.00008 0.00011 2.05689 R6 2.65904 -0.00043 -0.00537 0.00083 -0.00470 2.65434 R7 2.80934 -0.00177 0.00101 -0.00091 0.00064 2.80998 R8 2.65568 -0.00118 0.00644 -0.00131 0.00496 2.66064 R9 2.83075 0.00053 0.00161 0.00030 0.00153 2.83228 R10 2.63345 0.00070 -0.00551 0.00036 -0.00504 2.62840 R11 2.05937 -0.00012 0.00039 -0.00025 0.00013 2.05950 R12 2.05688 -0.00004 0.00022 -0.00025 -0.00003 2.05685 R13 2.75482 0.00002 -0.00014 0.00036 0.00022 2.75504 R14 3.17542 -0.00261 -0.00601 -0.00127 -0.00756 3.16786 R15 3.48170 -0.00214 0.00404 -0.00599 -0.00138 3.48032 R16 2.71411 -0.00096 -0.00340 0.00243 -0.00165 2.71246 R17 2.10006 -0.00045 0.00354 -0.00108 0.00247 2.10252 R18 2.09854 -0.00015 0.00047 0.00041 0.00088 2.09941 R19 2.09016 -0.00039 -0.00091 0.00036 -0.00055 2.08962 R20 2.08514 0.00018 -0.00243 0.00109 -0.00134 2.08380 A1 2.09690 -0.00007 -0.00093 -0.00007 -0.00088 2.09602 A2 2.09575 -0.00011 0.00393 -0.00037 0.00350 2.09924 A3 2.09052 0.00017 -0.00299 0.00044 -0.00261 2.08790 A4 2.09696 0.00001 0.00104 0.00067 0.00145 2.09841 A5 2.09562 -0.00016 0.00317 -0.00110 0.00220 2.09782 A6 2.09059 0.00015 -0.00421 0.00044 -0.00364 2.08695 A7 2.09127 -0.00016 0.00052 -0.00104 -0.00048 2.09080 A8 2.11157 -0.00026 -0.00770 -0.00165 -0.00822 2.10334 A9 2.07979 0.00043 0.00723 0.00277 0.00883 2.08861 A10 2.08570 0.00044 -0.00193 0.00008 -0.00141 2.08429 A11 2.11610 -0.00104 0.01486 0.00213 0.01494 2.13105 A12 2.08124 0.00059 -0.01297 -0.00221 -0.01357 2.06767 A13 2.10134 -0.00014 0.00166 0.00036 0.00162 2.10296 A14 2.09013 0.00024 -0.00387 0.00050 -0.00317 2.08695 A15 2.09172 -0.00009 0.00221 -0.00085 0.00155 2.09327 A16 2.09407 -0.00008 -0.00032 0.00000 -0.00027 2.09381 A17 2.09158 0.00020 -0.00344 0.00054 -0.00293 2.08866 A18 2.09750 -0.00011 0.00376 -0.00054 0.00320 2.10070 A19 1.95412 0.00054 0.00901 0.00063 0.00977 1.96389 A20 1.87123 -0.00021 -0.00338 0.00159 -0.00126 1.86997 A21 1.71720 -0.00004 -0.00771 -0.00220 -0.01236 1.70484 A22 2.15449 0.00045 0.00547 0.00109 0.00119 2.15568 A23 2.01504 -0.00020 0.01039 0.00262 0.00896 2.02400 A24 1.96221 0.00000 -0.00704 -0.00063 -0.00692 1.95529 A25 1.94012 -0.00037 -0.00053 -0.00170 -0.00124 1.93888 A26 1.79908 0.00046 0.00697 0.00282 0.01128 1.81036 A27 1.82691 0.00027 -0.00894 -0.00282 -0.01064 1.81627 A28 1.91039 -0.00011 -0.00074 -0.00020 -0.00122 1.90917 A29 1.89136 0.00013 0.00009 0.00148 0.00146 1.89283 A30 1.95083 -0.00025 0.00273 -0.00267 -0.00030 1.95053 A31 1.96901 -0.00033 0.00213 -0.00160 0.00093 1.96994 A32 1.89245 0.00009 -0.00430 0.00044 -0.00400 1.88845 A33 1.91102 -0.00007 -0.00040 0.00015 -0.00005 1.91097 A34 1.84760 0.00045 -0.00056 0.00228 0.00171 1.84931 D1 0.01042 -0.00002 -0.00128 0.00004 -0.00120 0.00921 D2 -3.12480 -0.00003 -0.00233 -0.00028 -0.00260 -3.12740 D3 -3.13864 -0.00001 -0.00101 0.00021 -0.00078 -3.13942 D4 0.00933 -0.00002 -0.00207 -0.00011 -0.00218 0.00715 D5 -0.00312 0.00001 0.00062 -0.00024 0.00039 -0.00273 D6 3.13096 0.00001 0.00031 0.00063 0.00090 3.13186 D7 -3.13727 0.00000 0.00032 -0.00040 -0.00005 -3.13732 D8 -0.00320 0.00000 0.00002 0.00046 0.00046 -0.00274 D9 -0.00456 0.00002 0.00008 0.00039 0.00042 -0.00414 D10 -3.10992 -0.00010 -0.00199 -0.00208 -0.00407 -3.11399 D11 3.13068 0.00002 0.00116 0.00069 0.00183 3.13251 D12 0.02532 -0.00010 -0.00091 -0.00177 -0.00266 0.02266 D13 -0.00849 0.00000 0.00179 -0.00061 0.00118 -0.00731 D14 3.11502 -0.00002 -0.00091 -0.00051 -0.00119 3.11383 D15 3.09754 0.00010 0.00350 0.00173 0.00528 3.10281 D16 -0.06214 0.00008 0.00079 0.00182 0.00291 -0.05923 D17 2.30789 -0.00005 0.02819 0.00790 0.03653 2.34442 D18 -1.89089 -0.00001 0.02459 0.00777 0.03234 -1.85854 D19 0.18892 0.00017 0.02726 0.00771 0.03497 0.22389 D20 -0.79771 -0.00015 0.02627 0.00553 0.03223 -0.76547 D21 1.28670 -0.00011 0.02267 0.00540 0.02805 1.31475 D22 -2.91669 0.00007 0.02535 0.00534 0.03068 -2.88601 D23 0.01583 -0.00001 -0.00246 0.00041 -0.00199 0.01384 D24 -3.12298 -0.00001 -0.00262 -0.00009 -0.00262 -3.12560 D25 -3.10804 0.00002 -0.00004 0.00027 0.00000 -3.10804 D26 0.03633 0.00002 -0.00020 -0.00022 -0.00063 0.03570 D27 0.65610 -0.00030 -0.08182 -0.02538 -0.10763 0.54847 D28 2.71345 0.00018 -0.07047 -0.02025 -0.09151 2.62194 D29 -1.42115 -0.00023 -0.07702 -0.02224 -0.09902 -1.52017 D30 -2.50353 -0.00032 -0.08442 -0.02526 -0.10986 -2.61339 D31 -0.44618 0.00016 -0.07308 -0.02014 -0.09374 -0.53991 D32 1.70240 -0.00025 -0.07963 -0.02212 -0.10125 1.60116 D33 -0.01008 0.00001 0.00126 0.00001 0.00121 -0.00887 D34 3.13906 0.00001 0.00159 -0.00086 0.00072 3.13978 D35 3.12873 0.00001 0.00141 0.00051 0.00184 3.13057 D36 -0.00532 0.00001 0.00174 -0.00036 0.00135 -0.00397 D37 1.44848 -0.00048 -0.10391 -0.02667 -0.13105 1.31743 D38 -0.51429 -0.00040 -0.09924 -0.02758 -0.12658 -0.64087 D39 -1.02848 -0.00008 0.00879 0.00404 0.01245 -1.01603 D40 3.13398 0.00009 0.00800 0.00614 0.01432 -3.13489 D41 1.12584 -0.00045 0.01121 0.00312 0.01451 1.14035 D42 0.99955 0.00043 0.01434 0.00433 0.01760 1.01715 D43 -1.12118 0.00060 0.01355 0.00642 0.01947 -1.10171 D44 -3.12932 0.00006 0.01676 0.00340 0.01966 -3.10966 D45 -0.23657 0.00023 0.13677 0.03830 0.17499 -0.06158 D46 -2.38298 0.00000 0.13456 0.03552 0.17012 -2.21286 D47 1.90219 -0.00016 0.13597 0.03569 0.17108 2.07327 Item Value Threshold Converged? Maximum Force 0.002614 0.000450 NO RMS Force 0.000497 0.000300 NO Maximum Displacement 0.203979 0.001800 NO RMS Displacement 0.041590 0.001200 NO Predicted change in Energy=-7.856828D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.175508 0.702509 -0.033409 2 6 0 -0.993664 0.388755 0.629739 3 6 0 0.030449 1.348229 0.745656 4 6 0 -0.142009 2.624359 0.184675 5 6 0 -1.337296 2.924862 -0.495998 6 6 0 -2.348027 1.975054 -0.600236 7 1 0 -2.968825 -0.038242 -0.121756 8 1 0 -0.852811 -0.601774 1.058411 9 1 0 -1.467611 3.909251 -0.945163 10 1 0 -3.271897 2.210188 -1.125474 11 8 0 2.574278 0.997195 -0.923051 12 16 0 2.700381 1.627732 0.385386 13 8 0 2.260685 3.245254 0.363764 14 6 0 0.898966 3.695637 0.307432 15 1 0 0.886611 4.391024 -0.561002 16 1 0 0.767285 4.275331 1.245970 17 6 0 1.310119 1.008587 1.422551 18 1 0 1.385033 1.482173 2.418967 19 1 0 1.431190 -0.074313 1.591704 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391029 0.000000 3 C 2.426962 1.408132 0.000000 4 C 2.806454 2.433377 1.404617 0.000000 5 C 2.419802 2.795927 2.428621 1.407952 0.000000 6 C 1.403718 2.421463 2.803834 2.429856 1.390892 7 H 1.088977 2.155999 3.416190 3.895412 3.403224 8 H 2.154705 1.088461 2.163441 3.417102 3.884337 9 H 3.408167 3.885722 3.414950 2.164417 1.089841 10 H 2.160503 3.404224 3.892248 3.418221 2.156312 11 O 4.841360 3.938473 3.062495 3.354539 4.381630 12 S 4.980534 3.903939 2.708589 3.018730 4.331538 13 O 5.128655 4.338331 2.952710 2.488075 3.713126 14 C 4.304344 3.823794 2.541001 1.498778 2.498091 15 H 4.822870 4.579461 3.420376 2.176051 2.664511 16 H 4.802280 4.311166 3.059602 2.163069 3.047536 17 C 3.789868 2.513992 1.486976 2.500346 3.789689 18 H 4.393117 3.170978 2.157037 2.937432 4.241397 19 H 4.031466 2.649477 2.168294 3.426006 4.584546 6 7 8 9 10 6 C 0.000000 7 H 2.160485 0.000000 8 H 3.409813 2.487545 0.000000 9 H 2.152958 4.302830 4.974096 0.000000 10 H 1.088439 2.480876 4.304471 2.484910 0.000000 11 O 5.028867 5.695630 4.269407 4.981708 5.974118 12 S 5.155435 5.930646 4.248392 4.934353 6.187896 13 O 4.876775 6.193937 4.997601 4.006790 5.822255 14 C 3.785133 5.393132 4.701110 2.686133 4.653588 15 H 4.037492 5.888610 5.529568 2.433525 4.729468 16 H 4.290096 5.868229 5.142571 3.151164 5.118941 17 C 4.290426 4.667986 2.721052 4.662156 5.378768 18 H 4.826413 5.265265 3.346923 5.034447 5.897464 19 H 4.825660 4.722010 2.404013 5.541437 5.892456 11 12 13 14 15 11 O 0.000000 12 S 1.457905 0.000000 13 O 2.609215 1.676358 0.000000 14 C 3.406222 2.743611 1.435373 0.000000 15 H 3.807542 3.438196 2.013966 1.112606 0.000000 16 H 4.326205 3.389283 2.017321 1.110962 1.814599 17 C 2.664597 1.841706 2.650902 2.938159 3.943948 18 H 3.580307 2.426268 2.845888 3.097461 4.194050 19 H 2.962900 2.441927 3.635302 4.018102 4.986977 16 17 18 19 16 H 0.000000 17 C 3.316243 0.000000 18 H 3.091806 1.105777 0.000000 19 H 4.413581 1.102698 1.763276 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 -2.832616 -0.909570 -0.155952 2 6 0 -1.623329 -1.423384 0.300755 3 6 0 -0.516282 -0.573000 0.485502 4 6 0 -0.634200 0.797709 0.202307 5 6 0 -1.859598 1.302913 -0.272558 6 6 0 -2.951451 0.458804 -0.445530 7 1 0 -3.689830 -1.566160 -0.297174 8 1 0 -1.525510 -2.486418 0.513210 9 1 0 -1.949428 2.363367 -0.507335 10 1 0 -3.898272 0.851919 -0.811165 11 8 0 1.818756 -0.743921 -1.488645 12 16 0 2.121159 -0.396458 -0.105421 13 8 0 1.818054 1.217318 0.232269 14 6 0 0.499563 1.754989 0.413333 15 1 0 0.462661 2.609070 -0.298760 16 1 0 0.506774 2.142846 1.454368 17 6 0 0.789189 -1.121053 0.939902 18 1 0 0.997982 -0.861555 1.994326 19 1 0 0.834947 -2.221367 0.883706 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9740087 0.7841792 0.6564205 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.2655781276 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Exercise 3 TS comp\SJ1815outerC=Cproductendo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999969 -0.007689 0.000173 0.001586 Ang= -0.90 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) = -0.771330548310E-01 A.U. after 16 cycles NFock= 15 Conv=0.96D-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 -0.001438437 0.001460739 -0.001201544 2 6 0.002164344 0.000463267 0.000968909 3 6 0.001656417 -0.001342492 0.000678483 4 6 -0.002851571 0.000377872 -0.000820120 5 6 0.002620215 0.001151977 0.000997782 6 6 -0.001227060 -0.002428333 0.000372247 7 1 0.000130474 -0.000234259 0.000136024 8 1 -0.000242085 -0.000078384 -0.000132641 9 1 -0.000240033 -0.000173034 -0.000066259 10 1 0.000101525 0.000297077 -0.000058590 11 8 0.000050881 -0.000254259 -0.000351764 12 16 -0.002311509 0.001310154 0.000975214 13 8 -0.000271877 -0.001652647 0.000812672 14 6 0.002090864 0.000406178 -0.001194376 15 1 -0.000081161 -0.000502594 0.000839392 16 1 -0.000258338 -0.000102030 -0.000171820 17 6 0.000994177 0.001444161 -0.001072246 18 1 -0.000552895 0.000441526 -0.000279551 19 1 -0.000333930 -0.000584922 -0.000431812 ------------------------------------------------------------------- Cartesian Forces: Max 0.002851571 RMS 0.001081559 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002046065 RMS 0.000518750 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 12 13 DE= -1.65D-04 DEPred=-7.86D-05 R= 2.10D+00 TightC=F SS= 1.41D+00 RLast= 4.39D-01 DXNew= 2.4000D+00 1.3162D+00 Trust test= 2.10D+00 RLast= 4.39D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00045 0.01548 0.01569 0.01704 0.01825 Eigenvalues --- 0.01858 0.02001 0.02040 0.02064 0.02237 Eigenvalues --- 0.02370 0.04716 0.05421 0.06482 0.07702 Eigenvalues --- 0.07872 0.09946 0.10726 0.11217 0.12494 Eigenvalues --- 0.14731 0.16000 0.16000 0.16014 0.16265 Eigenvalues --- 0.21476 0.21823 0.22002 0.22455 0.23394 Eigenvalues --- 0.24423 0.25558 0.28321 0.34770 0.34817 Eigenvalues --- 0.34875 0.35085 0.35384 0.35515 0.35540 Eigenvalues --- 0.35687 0.36737 0.37096 0.37989 0.45189 Eigenvalues --- 0.48899 0.51669 0.56222 0.59805 0.80318 Eigenvalues --- 1.07811 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-3.91508256D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.12082 -1.15374 -0.40304 1.03420 -0.59823 Iteration 1 RMS(Cart)= 0.05870735 RMS(Int)= 0.00818804 Iteration 2 RMS(Cart)= 0.00814772 RMS(Int)= 0.00210600 Iteration 3 RMS(Cart)= 0.00009484 RMS(Int)= 0.00210438 Iteration 4 RMS(Cart)= 0.00000014 RMS(Int)= 0.00210438 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62866 0.00138 -0.00482 0.00201 -0.00237 2.62629 R2 2.65264 -0.00110 0.00499 -0.00316 0.00252 2.65516 R3 2.05787 0.00005 -0.00012 -0.00001 -0.00013 2.05774 R4 2.66098 -0.00095 0.00591 -0.00256 0.00310 2.66408 R5 2.05689 -0.00001 0.00024 -0.00008 0.00016 2.05705 R6 2.65434 0.00028 -0.00370 0.00083 -0.00330 2.65104 R7 2.80998 -0.00183 0.00113 -0.00080 0.00182 2.81180 R8 2.66064 -0.00141 0.00680 -0.00285 0.00351 2.66416 R9 2.83228 0.00055 0.00065 0.00291 0.00242 2.83470 R10 2.62840 0.00167 -0.00512 0.00243 -0.00244 2.62596 R11 2.05950 -0.00010 0.00035 -0.00022 0.00012 2.05962 R12 2.05685 0.00001 0.00013 -0.00005 0.00009 2.05694 R13 2.75504 0.00042 0.00039 0.00110 0.00148 2.75652 R14 3.16786 -0.00188 -0.00676 0.00136 -0.00610 3.16176 R15 3.48032 -0.00205 -0.00160 -0.00769 -0.00780 3.47252 R16 2.71246 -0.00085 -0.00004 -0.00478 -0.00655 2.70591 R17 2.10252 -0.00097 0.00251 -0.00145 0.00106 2.10358 R18 2.09941 -0.00017 0.00109 0.00040 0.00149 2.10090 R19 2.08962 -0.00010 -0.00004 0.00072 0.00068 2.09030 R20 2.08380 0.00047 -0.00119 0.00146 0.00028 2.08407 A1 2.09602 -0.00011 -0.00093 -0.00048 -0.00109 2.09493 A2 2.09924 -0.00025 0.00368 -0.00136 0.00216 2.10141 A3 2.08790 0.00036 -0.00275 0.00183 -0.00107 2.08683 A4 2.09841 0.00008 0.00163 0.00095 0.00194 2.10035 A5 2.09782 -0.00033 0.00236 -0.00205 0.00063 2.09845 A6 2.08695 0.00025 -0.00399 0.00110 -0.00257 2.08438 A7 2.09080 -0.00012 -0.00037 -0.00066 -0.00100 2.08979 A8 2.10334 -0.00021 -0.00886 -0.00292 -0.00901 2.09433 A9 2.08861 0.00033 0.00935 0.00368 0.01020 2.09882 A10 2.08429 0.00043 -0.00194 0.00014 -0.00061 2.08368 A11 2.13105 -0.00104 0.01753 0.00310 0.01525 2.14630 A12 2.06767 0.00061 -0.01563 -0.00316 -0.01461 2.05306 A13 2.10296 -0.00012 0.00192 0.00049 0.00139 2.10435 A14 2.08695 0.00035 -0.00356 0.00140 -0.00165 2.08531 A15 2.09327 -0.00024 0.00164 -0.00189 0.00026 2.09352 A16 2.09381 -0.00016 -0.00029 -0.00045 -0.00061 2.09320 A17 2.08866 0.00041 -0.00307 0.00197 -0.00116 2.08749 A18 2.10070 -0.00025 0.00336 -0.00153 0.00178 2.10248 A19 1.96389 0.00021 0.00805 -0.00265 0.00594 1.96983 A20 1.86997 0.00015 -0.00011 0.00250 0.00321 1.87318 A21 1.70484 0.00007 -0.01266 -0.00304 -0.02182 1.68303 A22 2.15568 0.00021 0.00102 -0.00146 -0.01324 2.14244 A23 2.02400 0.00003 0.01000 0.00603 0.00572 2.02972 A24 1.95529 0.00008 -0.00718 -0.00231 -0.00771 1.94759 A25 1.93888 -0.00033 -0.00008 -0.00455 -0.00189 1.93700 A26 1.81036 0.00021 0.01059 0.00453 0.01887 1.82923 A27 1.81627 0.00005 -0.01312 -0.00241 -0.01271 1.80356 A28 1.90917 -0.00003 -0.00021 -0.00097 -0.00183 1.90734 A29 1.89283 0.00033 0.00269 0.00474 0.00692 1.89975 A30 1.95053 -0.00043 -0.00039 -0.00603 -0.00706 1.94347 A31 1.96994 -0.00052 0.00122 -0.00431 -0.00221 1.96773 A32 1.88845 0.00013 -0.00435 0.00198 -0.00264 1.88581 A33 1.91097 0.00006 -0.00010 0.00173 0.00219 1.91316 A34 1.84931 0.00045 0.00062 0.00209 0.00264 1.85195 D1 0.00921 -0.00001 -0.00112 -0.00019 -0.00123 0.00798 D2 -3.12740 0.00000 -0.00264 0.00047 -0.00213 -3.12954 D3 -3.13942 -0.00001 -0.00048 -0.00056 -0.00099 -3.14041 D4 0.00715 0.00000 -0.00199 0.00011 -0.00189 0.00526 D5 -0.00273 0.00001 0.00020 0.00014 0.00035 -0.00238 D6 3.13186 0.00000 0.00117 -0.00050 0.00059 3.13245 D7 -3.13732 0.00001 -0.00048 0.00051 0.00009 -3.13723 D8 -0.00274 0.00000 0.00049 -0.00013 0.00034 -0.00239 D9 -0.00414 0.00000 0.00041 0.00049 0.00082 -0.00331 D10 -3.11399 -0.00007 -0.00400 -0.00311 -0.00705 -3.12105 D11 3.13251 0.00000 0.00195 -0.00017 0.00172 3.13424 D12 0.02266 -0.00007 -0.00247 -0.00378 -0.00615 0.01650 D13 -0.00731 -0.00001 0.00123 -0.00073 0.00047 -0.00684 D14 3.11383 0.00005 -0.00187 0.00363 0.00239 3.11622 D15 3.10281 0.00005 0.00525 0.00273 0.00802 3.11083 D16 -0.05923 0.00011 0.00215 0.00709 0.00994 -0.04929 D17 2.34442 0.00002 0.04137 0.01624 0.05863 2.40305 D18 -1.85854 0.00013 0.03749 0.01809 0.05552 -1.80302 D19 0.22389 0.00004 0.03886 0.01353 0.05244 0.27633 D20 -0.76547 -0.00005 0.03715 0.01271 0.05092 -0.71456 D21 1.31475 0.00007 0.03327 0.01457 0.04781 1.36256 D22 -2.88601 -0.00002 0.03464 0.01000 0.04473 -2.84128 D23 0.01384 0.00001 -0.00216 0.00068 -0.00136 0.01249 D24 -3.12560 0.00002 -0.00269 0.00143 -0.00109 -3.12669 D25 -3.10804 -0.00003 0.00051 -0.00360 -0.00352 -3.11156 D26 0.03570 -0.00002 -0.00001 -0.00284 -0.00325 0.03245 D27 0.54847 -0.00036 -0.11815 -0.04766 -0.16674 0.38173 D28 2.62194 0.00002 -0.10237 -0.03904 -0.14340 2.47854 D29 -1.52017 -0.00020 -0.10786 -0.04526 -0.15259 -1.67277 D30 -2.61339 -0.00031 -0.12109 -0.04330 -0.16470 -2.77808 D31 -0.53991 0.00007 -0.10531 -0.03468 -0.14136 -0.68128 D32 1.60116 -0.00015 -0.11081 -0.04090 -0.15055 1.45060 D33 -0.00887 -0.00001 0.00145 -0.00038 0.00096 -0.00790 D34 3.13978 0.00000 0.00051 0.00025 0.00072 3.14051 D35 3.13057 -0.00002 0.00197 -0.00113 0.00069 3.13126 D36 -0.00397 -0.00001 0.00103 -0.00051 0.00045 -0.00352 D37 1.31743 -0.00001 -0.14145 -0.04054 -0.18263 1.13480 D38 -0.64087 -0.00027 -0.13753 -0.04100 -0.17711 -0.81797 D39 -1.01603 0.00001 0.01401 0.00401 0.01732 -0.99871 D40 -3.13489 0.00026 0.01545 0.00733 0.02334 -3.11154 D41 1.14035 -0.00038 0.01718 0.00285 0.02050 1.16084 D42 1.01715 0.00032 0.01753 0.00063 0.01581 1.03296 D43 -1.10171 0.00057 0.01897 0.00394 0.02184 -1.07987 D44 -3.10966 -0.00007 0.02069 -0.00053 0.01899 -3.09067 D45 -0.06158 0.00021 0.19173 0.06420 0.25497 0.19339 D46 -2.21286 -0.00007 0.18700 0.06008 0.24695 -1.96591 D47 2.07327 -0.00014 0.18813 0.06032 0.24669 2.31996 Item Value Threshold Converged? Maximum Force 0.002046 0.000450 NO RMS Force 0.000519 0.000300 NO Maximum Displacement 0.298039 0.001800 NO RMS Displacement 0.063409 0.001200 NO Predicted change in Energy=-8.277554D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.185075 0.707175 -0.015724 2 6 0 -0.998005 0.385195 0.631319 3 6 0 0.036679 1.336966 0.736291 4 6 0 -0.133369 2.613800 0.180566 5 6 0 -1.337313 2.924278 -0.484031 6 6 0 -2.355644 1.983453 -0.578033 7 1 0 -2.985337 -0.026851 -0.096417 8 1 0 -0.857997 -0.606265 1.058326 9 1 0 -1.465524 3.911142 -0.928501 10 1 0 -3.284870 2.225378 -1.090684 11 8 0 2.600396 1.109397 -0.922456 12 16 0 2.712756 1.653007 0.426484 13 8 0 2.248409 3.257600 0.521480 14 6 0 0.905787 3.691290 0.277270 15 1 0 0.965686 4.287900 -0.660606 16 1 0 0.696329 4.370799 1.131894 17 6 0 1.314457 0.975681 1.407651 18 1 0 1.370161 1.405268 2.425438 19 1 0 1.439825 -0.113397 1.527900 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389773 0.000000 3 C 2.428653 1.409772 0.000000 4 C 2.807712 2.432581 1.402872 0.000000 5 C 2.419413 2.793935 2.428291 1.409811 0.000000 6 C 1.405052 2.420773 2.805103 2.431320 1.389600 7 H 1.088909 2.156123 3.418475 3.896598 3.402262 8 H 2.154030 1.088546 2.163400 3.415314 3.882440 9 H 3.408273 3.883801 3.413873 2.165124 1.089905 10 H 2.161025 3.403133 3.893558 3.420366 2.156262 11 O 4.887196 3.985873 3.062005 3.309585 4.357931 12 S 5.007883 3.926710 2.712425 3.013971 4.341454 13 O 5.142863 4.336125 2.937129 2.490696 3.738924 14 C 4.306300 3.831453 2.551252 1.500060 2.489856 15 H 4.812979 4.555903 3.394464 2.172119 2.682247 16 H 4.800173 4.359631 3.129821 2.163440 2.973102 17 C 3.787455 2.509750 1.487941 2.507064 3.795705 18 H 4.368789 3.141278 2.153151 2.959832 4.254741 19 H 4.024427 2.644894 2.167722 3.424595 4.581247 6 7 8 9 10 6 C 0.000000 7 H 2.160969 0.000000 8 H 3.409877 2.488921 0.000000 9 H 2.152005 4.302322 4.972277 0.000000 10 H 1.088485 2.480085 4.304203 2.485583 0.000000 11 O 5.044298 5.759671 4.339064 4.937765 5.992501 12 S 5.177541 5.963523 4.272448 4.938945 6.212964 13 O 4.902008 6.209791 4.986724 4.040156 5.855060 14 C 3.779575 5.394910 4.710622 2.669332 4.645622 15 H 4.043332 5.877581 5.498490 2.474773 4.744069 16 H 4.235305 5.865384 5.214644 3.021609 5.039110 17 C 4.292806 4.664280 2.710007 4.669350 5.381192 18 H 4.820453 5.232693 3.298477 5.056622 5.891096 19 H 4.820510 4.714652 2.396540 5.538219 5.886390 11 12 13 14 15 11 O 0.000000 12 S 1.458690 0.000000 13 O 2.612206 1.673129 0.000000 14 C 3.313188 2.728002 1.431907 0.000000 15 H 3.583814 3.343153 2.025887 1.113168 0.000000 16 H 4.299136 3.456873 2.005186 1.111750 1.814520 17 C 2.664755 1.837580 2.620062 2.969732 3.920475 18 H 3.579024 2.420692 2.797769 3.171146 4.242268 19 H 2.974289 2.440010 3.609752 4.040410 4.938195 16 17 18 19 16 H 0.000000 17 C 3.461929 0.000000 18 H 3.304797 1.106137 0.000000 19 H 4.562633 1.102845 1.765438 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 -2.854131 -0.891873 -0.147077 2 6 0 -1.642649 -1.424974 0.276696 3 6 0 -0.519263 -0.591002 0.449766 4 6 0 -0.625949 0.783192 0.188497 5 6 0 -1.856979 1.309966 -0.252683 6 6 0 -2.962049 0.483209 -0.414798 7 1 0 -3.722753 -1.534947 -0.280026 8 1 0 -1.552371 -2.491630 0.474245 9 1 0 -1.937756 2.375022 -0.469531 10 1 0 -3.911939 0.891955 -0.754556 11 8 0 1.832057 -0.639151 -1.511064 12 16 0 2.129598 -0.402619 -0.102767 13 8 0 1.827263 1.173688 0.369685 14 6 0 0.512634 1.741164 0.378496 15 1 0 0.532417 2.517225 -0.419302 16 1 0 0.454056 2.237136 1.371757 17 6 0 0.780901 -1.173852 0.878516 18 1 0 0.978394 -0.974433 1.948454 19 1 0 0.816725 -2.269702 0.759795 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0010683 0.7787880 0.6537273 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.3438892519 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Exercise 3 TS comp\SJ1815outerC=Cproductendo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999908 -0.013458 0.000887 0.001742 Ang= -1.56 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) = -0.773065117086E-01 A.U. after 17 cycles NFock= 16 Conv=0.60D-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 -0.001725802 0.002041645 -0.001553862 2 6 0.002544460 0.000548282 0.001043734 3 6 0.001258943 -0.001997809 0.000798318 4 6 -0.003300337 0.000873089 -0.000711833 5 6 0.002983101 0.001116166 0.001049050 6 6 -0.001359452 -0.003121227 0.000528215 7 1 0.000193977 -0.000247689 0.000193038 8 1 -0.000333785 -0.000096865 -0.000163093 9 1 -0.000289194 -0.000193964 -0.000039682 10 1 0.000163971 0.000351410 -0.000028808 11 8 0.000169320 0.000044349 -0.000746728 12 16 -0.001278446 -0.000605821 0.001866814 13 8 0.000600381 0.000371029 -0.000169315 14 6 0.000813624 0.001080623 -0.001232154 15 1 -0.000002734 -0.000643989 0.000850080 16 1 -0.000052509 -0.000091924 -0.000129533 17 6 0.000368198 0.000759946 -0.001242763 18 1 -0.000390704 0.000349663 0.000024013 19 1 -0.000363013 -0.000536914 -0.000335491 ------------------------------------------------------------------- Cartesian Forces: Max 0.003300337 RMS 0.001136728 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001850694 RMS 0.000500378 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 13 14 DE= -1.73D-04 DEPred=-8.28D-05 R= 2.10D+00 TightC=F SS= 1.41D+00 RLast= 6.44D-01 DXNew= 2.4000D+00 1.9305D+00 Trust test= 2.10D+00 RLast= 6.44D-01 DXMaxT set to 1.93D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00026 0.01540 0.01551 0.01732 0.01819 Eigenvalues --- 0.01861 0.02002 0.02063 0.02107 0.02266 Eigenvalues --- 0.02371 0.04875 0.05440 0.06389 0.07840 Eigenvalues --- 0.08265 0.09981 0.10799 0.11177 0.12610 Eigenvalues --- 0.14662 0.16000 0.16001 0.16014 0.16208 Eigenvalues --- 0.21193 0.21992 0.22070 0.22262 0.23175 Eigenvalues --- 0.24443 0.25594 0.28393 0.34772 0.34816 Eigenvalues --- 0.34876 0.35085 0.35491 0.35518 0.35578 Eigenvalues --- 0.35760 0.36740 0.37227 0.37891 0.45661 Eigenvalues --- 0.49288 0.51667 0.57036 0.59288 0.83383 Eigenvalues --- 1.07662 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda=-4.47762094D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.73991 -2.30203 1.96535 0.97488 -1.37810 Iteration 1 RMS(Cart)= 0.03716592 RMS(Int)= 0.00112637 Iteration 2 RMS(Cart)= 0.00134067 RMS(Int)= 0.00014395 Iteration 3 RMS(Cart)= 0.00000125 RMS(Int)= 0.00014395 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00014395 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62629 0.00154 -0.00066 0.00168 0.00105 2.62734 R2 2.65516 -0.00169 0.00131 -0.00414 -0.00278 2.65238 R3 2.05774 0.00001 -0.00002 -0.00020 -0.00023 2.05751 R4 2.66408 -0.00112 0.00004 -0.00128 -0.00126 2.66282 R5 2.05705 -0.00002 0.00011 -0.00011 0.00000 2.05705 R6 2.65104 0.00103 -0.00079 0.00239 0.00134 2.65238 R7 2.81180 -0.00157 0.00322 -0.00209 0.00113 2.81293 R8 2.66416 -0.00159 0.00238 -0.00358 -0.00123 2.66293 R9 2.83470 0.00107 -0.00170 0.00384 0.00192 2.83662 R10 2.62596 0.00185 -0.00112 0.00218 0.00108 2.62704 R11 2.05962 -0.00013 0.00033 -0.00045 -0.00012 2.05950 R12 2.05694 -0.00005 0.00008 -0.00025 -0.00017 2.05677 R13 2.75652 0.00066 0.00055 0.00127 0.00182 2.75835 R14 3.16176 0.00023 0.00432 0.00373 0.00818 3.16994 R15 3.47252 -0.00116 0.00583 -0.01380 -0.00773 3.46479 R16 2.70591 0.00040 0.00014 -0.00130 -0.00119 2.70472 R17 2.10358 -0.00106 0.00150 -0.00171 -0.00021 2.10337 R18 2.10090 -0.00015 0.00043 0.00018 0.00061 2.10151 R19 2.09030 0.00014 0.00117 0.00045 0.00162 2.09192 R20 2.08407 0.00045 -0.00106 0.00196 0.00090 2.08498 A1 2.09493 -0.00006 -0.00040 -0.00016 -0.00055 2.09437 A2 2.10141 -0.00035 0.00080 -0.00170 -0.00090 2.10050 A3 2.08683 0.00041 -0.00040 0.00186 0.00146 2.08829 A4 2.10035 0.00013 0.00029 0.00106 0.00129 2.10163 A5 2.09845 -0.00046 0.00067 -0.00276 -0.00206 2.09639 A6 2.08438 0.00032 -0.00096 0.00170 0.00077 2.08516 A7 2.08979 -0.00018 0.00108 -0.00184 -0.00070 2.08909 A8 2.09433 -0.00027 -0.00083 -0.00444 -0.00500 2.08933 A9 2.09882 0.00045 -0.00036 0.00646 0.00580 2.10462 A10 2.08368 0.00017 -0.00176 0.00066 -0.00098 2.08270 A11 2.14630 -0.00060 0.00641 0.00191 0.00781 2.15410 A12 2.05306 0.00043 -0.00458 -0.00249 -0.00672 2.04634 A13 2.10435 0.00003 0.00104 0.00037 0.00131 2.10566 A14 2.08531 0.00032 -0.00139 0.00173 0.00039 2.08569 A15 2.09352 -0.00035 0.00035 -0.00209 -0.00170 2.09183 A16 2.09320 -0.00009 -0.00027 -0.00008 -0.00036 2.09284 A17 2.08749 0.00044 -0.00059 0.00198 0.00139 2.08889 A18 2.10248 -0.00035 0.00085 -0.00189 -0.00103 2.10145 A19 1.96983 -0.00035 -0.00716 -0.00423 -0.01131 1.95853 A20 1.87318 0.00028 0.00122 0.00335 0.00439 1.87757 A21 1.68303 0.00044 -0.00102 -0.00313 -0.00402 1.67901 A22 2.14244 -0.00028 -0.00516 -0.00732 -0.01230 2.13013 A23 2.02972 0.00001 0.00011 0.00192 0.00163 2.03135 A24 1.94759 0.00002 -0.00151 -0.00278 -0.00415 1.94344 A25 1.93700 -0.00009 0.00343 -0.00376 -0.00009 1.93691 A26 1.82923 0.00020 -0.00211 0.01008 0.00836 1.83759 A27 1.80356 -0.00018 -0.00359 -0.00266 -0.00633 1.79724 A28 1.90734 0.00004 0.00325 -0.00240 0.00087 1.90820 A29 1.89975 0.00041 0.00453 0.00600 0.01032 1.91007 A30 1.94347 -0.00040 0.00138 -0.00718 -0.00564 1.93783 A31 1.96773 -0.00048 0.00152 -0.00517 -0.00374 1.96399 A32 1.88581 -0.00002 -0.00209 0.00085 -0.00119 1.88461 A33 1.91316 0.00017 0.00068 0.00060 0.00134 1.91449 A34 1.85195 0.00033 -0.00632 0.00504 -0.00136 1.85059 D1 0.00798 0.00002 0.00069 -0.00076 -0.00006 0.00792 D2 -3.12954 0.00002 0.00074 -0.00158 -0.00080 -3.13034 D3 -3.14041 0.00001 0.00065 0.00017 0.00082 -3.13959 D4 0.00526 0.00002 0.00070 -0.00065 0.00007 0.00533 D5 -0.00238 0.00000 -0.00049 0.00045 -0.00007 -0.00245 D6 3.13245 -0.00001 -0.00087 0.00156 0.00068 3.13313 D7 -3.13723 0.00001 -0.00047 -0.00046 -0.00093 -3.13816 D8 -0.00239 0.00000 -0.00084 0.00065 -0.00018 -0.00258 D9 -0.00331 0.00000 -0.00004 0.00019 0.00018 -0.00313 D10 -3.12105 -0.00001 0.00270 -0.00831 -0.00551 -3.12655 D11 3.13424 -0.00001 -0.00007 0.00100 0.00092 3.13516 D12 0.01650 -0.00002 0.00267 -0.00751 -0.00477 0.01173 D13 -0.00684 -0.00003 -0.00078 0.00067 -0.00017 -0.00701 D14 3.11622 0.00016 0.00343 0.00559 0.00907 3.12530 D15 3.11083 -0.00003 -0.00337 0.00905 0.00542 3.11625 D16 -0.04929 0.00017 0.00084 0.01397 0.01466 -0.03463 D17 2.40305 0.00016 0.01245 0.02525 0.03766 2.44071 D18 -1.80302 0.00015 0.01361 0.02576 0.03930 -1.76372 D19 0.27633 -0.00002 0.00746 0.02368 0.03115 0.30748 D20 -0.71456 0.00016 0.01508 0.01682 0.03201 -0.68255 D21 1.36256 0.00015 0.01624 0.01733 0.03365 1.39620 D22 -2.84128 -0.00003 0.01010 0.01525 0.02550 -2.81578 D23 0.01249 0.00005 0.00098 -0.00099 0.00005 0.01254 D24 -3.12669 0.00005 0.00152 -0.00128 0.00026 -3.12643 D25 -3.11156 -0.00013 -0.00315 -0.00569 -0.00878 -3.12034 D26 0.03245 -0.00013 -0.00262 -0.00598 -0.00857 0.02388 D27 0.38173 -0.00056 -0.02593 -0.06808 -0.09434 0.28739 D28 2.47854 -0.00028 -0.02967 -0.05536 -0.08524 2.39330 D29 -1.67277 -0.00027 -0.02388 -0.06306 -0.08709 -1.75986 D30 -2.77808 -0.00037 -0.02174 -0.06321 -0.08522 -2.86330 D31 -0.68128 -0.00009 -0.02548 -0.05049 -0.07612 -0.75740 D32 1.45060 -0.00008 -0.01969 -0.05819 -0.07797 1.37263 D33 -0.00790 -0.00003 -0.00036 0.00043 0.00007 -0.00783 D34 3.14051 -0.00003 0.00003 -0.00070 -0.00069 3.13981 D35 3.13126 -0.00003 -0.00090 0.00073 -0.00013 3.13113 D36 -0.00352 -0.00003 -0.00051 -0.00040 -0.00090 -0.00441 D37 1.13480 0.00060 -0.01711 -0.04837 -0.06530 1.06950 D38 -0.81797 0.00017 -0.01564 -0.04935 -0.06501 -0.88298 D39 -0.99871 0.00006 -0.00053 0.00105 0.00062 -0.99808 D40 -3.11154 0.00031 -0.00365 0.00570 0.00210 -3.10944 D41 1.16084 -0.00016 0.00473 -0.00105 0.00366 1.16451 D42 1.03296 -0.00006 -0.00840 -0.00385 -0.01204 1.02092 D43 -1.07987 0.00019 -0.01152 0.00080 -0.01057 -1.09044 D44 -3.09067 -0.00028 -0.00314 -0.00596 -0.00900 -3.09967 D45 0.19339 0.00009 0.03394 0.08300 0.11673 0.31011 D46 -1.96591 -0.00009 0.03708 0.07758 0.11454 -1.85137 D47 2.31996 -0.00014 0.03583 0.07745 0.11296 2.43292 Item Value Threshold Converged? Maximum Force 0.001851 0.000450 NO RMS Force 0.000500 0.000300 NO Maximum Displacement 0.141379 0.001800 NO RMS Displacement 0.037101 0.001200 NO Predicted change in Energy=-4.089395D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.192124 0.710902 -0.006095 2 6 0 -1.000018 0.383612 0.630130 3 6 0 0.038703 1.330546 0.729896 4 6 0 -0.131921 2.610395 0.179522 5 6 0 -1.340244 2.925496 -0.473475 6 6 0 -2.363038 1.988174 -0.562336 7 1 0 -2.994738 -0.020991 -0.080949 8 1 0 -0.861471 -0.609836 1.052971 9 1 0 -1.470224 3.913708 -0.914267 10 1 0 -3.295342 2.236306 -1.066163 11 8 0 2.637785 1.175236 -0.907595 12 16 0 2.723504 1.669289 0.463228 13 8 0 2.236005 3.269136 0.592447 14 6 0 0.909746 3.688549 0.255281 15 1 0 1.009299 4.224742 -0.715020 16 1 0 0.667842 4.420194 1.057079 17 6 0 1.315713 0.957227 1.397452 18 1 0 1.355059 1.354295 2.430036 19 1 0 1.442814 -0.135165 1.486027 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390330 0.000000 3 C 2.429451 1.409106 0.000000 4 C 2.808373 2.432119 1.403580 0.000000 5 C 2.418381 2.791929 2.427645 1.409162 0.000000 6 C 1.403581 2.419591 2.805477 2.432159 1.390171 7 H 1.088788 2.155978 3.418462 3.897147 3.401942 8 H 2.153279 1.088544 2.163279 3.415413 3.880442 9 H 3.406447 3.881731 3.413628 2.164729 1.089842 10 H 2.160483 3.402704 3.893852 3.420366 2.156077 11 O 4.935213 4.028011 3.075829 3.303448 4.367674 12 S 5.030126 3.942771 2.719194 3.019871 4.355401 13 O 5.148897 4.335841 2.933455 2.492292 3.747510 14 C 4.307702 3.835403 2.558154 1.501075 2.485114 15 H 4.806116 4.538839 3.377308 2.169955 2.695688 16 H 4.802978 4.388398 3.169982 2.164510 2.934132 17 C 3.786230 2.506078 1.488540 2.512362 3.798494 18 H 4.351000 3.119019 2.150310 2.975519 4.261890 19 H 4.019333 2.639909 2.166004 3.424156 4.577412 6 7 8 9 10 6 C 0.000000 7 H 2.160445 0.000000 8 H 3.407870 2.486633 0.000000 9 H 2.151431 4.301211 4.970217 0.000000 10 H 1.088393 2.481209 4.302903 2.483507 0.000000 11 O 5.078219 5.817182 4.390340 4.937105 6.029345 12 S 5.198691 5.987609 4.288852 4.951996 6.235948 13 O 4.911780 6.216033 4.985265 4.052381 5.866304 14 C 3.777683 5.396177 4.716951 2.661352 4.640903 15 H 4.049470 5.870315 5.477108 2.506885 4.754693 16 H 4.209925 5.868026 5.257378 2.951959 4.998435 17 C 4.293813 4.660747 2.704530 4.673999 5.382124 18 H 4.814597 5.207417 3.266056 5.071211 5.884520 19 H 4.815483 4.707474 2.392191 5.535393 5.881128 11 12 13 14 15 11 O 0.000000 12 S 1.459654 0.000000 13 O 2.606908 1.677458 0.000000 14 C 3.264220 2.722199 1.431276 0.000000 15 H 3.462447 3.295013 2.031615 1.113058 0.000000 16 H 4.274385 3.485095 1.999988 1.112072 1.815249 17 C 2.666204 1.833490 2.615320 2.988224 3.902958 18 H 3.580115 2.416650 2.796322 3.221274 4.272048 19 H 2.979016 2.437692 3.607895 4.052121 4.903197 16 17 18 19 16 H 0.000000 17 C 3.539454 0.000000 18 H 3.428850 1.106997 0.000000 19 H 4.640676 1.103322 1.765601 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 -2.868254 -0.884157 -0.147145 2 6 0 -1.653481 -1.427962 0.254875 3 6 0 -0.523903 -0.602883 0.424811 4 6 0 -0.627070 0.775773 0.182530 5 6 0 -1.860810 1.312583 -0.236348 6 6 0 -2.972565 0.493310 -0.395625 7 1 0 -3.740860 -1.522381 -0.276330 8 1 0 -1.567811 -2.497575 0.437952 9 1 0 -1.940366 2.380461 -0.438988 10 1 0 -3.923998 0.912367 -0.717754 11 8 0 1.864029 -0.577000 -1.513702 12 16 0 2.138728 -0.405532 -0.090421 13 8 0 1.823197 1.156724 0.432706 14 6 0 0.515532 1.733582 0.356567 15 1 0 0.564787 2.462493 -0.483172 16 1 0 0.429613 2.285232 1.318338 17 6 0 0.773754 -1.204426 0.837102 18 1 0 0.958098 -1.049233 1.917553 19 1 0 0.803869 -2.295584 0.676517 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0177843 0.7739019 0.6498199 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.2368163497 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Exercise 3 TS comp\SJ1815outerC=Cproductendo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999968 -0.007920 0.001492 0.000169 Ang= -0.92 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) = -0.774471898118E-01 A.U. after 17 cycles NFock= 16 Conv=0.29D-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 -0.001550152 0.001370540 -0.001171806 2 6 0.002108790 0.000317030 0.000995595 3 6 0.001510057 -0.001259943 0.000532071 4 6 -0.002665368 0.000330182 -0.000602149 5 6 0.002482897 0.001122497 0.000846914 6 6 -0.001353938 -0.002321038 0.000297517 7 1 0.000132516 -0.000280381 0.000134615 8 1 -0.000261247 -0.000117287 -0.000127874 9 1 -0.000271784 -0.000099991 -0.000040800 10 1 0.000088604 0.000328285 -0.000072936 11 8 0.000257491 -0.000060682 -0.000435597 12 16 -0.001241992 0.000182739 0.001099980 13 8 0.000330834 -0.000017863 -0.000072134 14 6 0.001090372 0.000725309 -0.000831554 15 1 -0.000015927 -0.000577360 0.000776100 16 1 0.000009401 -0.000074305 -0.000199719 17 6 -0.000168357 0.000617351 -0.000730602 18 1 -0.000280444 0.000320469 0.000004064 19 1 -0.000201754 -0.000505551 -0.000401684 ------------------------------------------------------------------- Cartesian Forces: Max 0.002665368 RMS 0.000907286 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001761892 RMS 0.000409284 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 14 15 DE= -1.41D-04 DEPred=-4.09D-05 R= 3.44D+00 TightC=F SS= 1.41D+00 RLast= 3.15D-01 DXNew= 3.2467D+00 9.4609D-01 Trust test= 3.44D+00 RLast= 3.15D-01 DXMaxT set to 1.93D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00010 0.01164 0.01537 0.01579 0.01815 Eigenvalues --- 0.01828 0.01960 0.02001 0.02064 0.02216 Eigenvalues --- 0.02370 0.04418 0.05482 0.06429 0.06951 Eigenvalues --- 0.07827 0.09922 0.10972 0.11195 0.12563 Eigenvalues --- 0.14781 0.15978 0.16000 0.16013 0.16029 Eigenvalues --- 0.20586 0.21453 0.21999 0.22511 0.23546 Eigenvalues --- 0.24362 0.25303 0.28431 0.34777 0.34812 Eigenvalues --- 0.34873 0.35079 0.35491 0.35504 0.35590 Eigenvalues --- 0.36267 0.36688 0.37277 0.39671 0.44488 Eigenvalues --- 0.49055 0.51665 0.54547 0.60062 0.72595 Eigenvalues --- 1.07929 Eigenvalue 1 is 9.76D-05 Eigenvector: D45 D46 D47 D27 D29 1 0.37563 0.36879 0.36283 -0.29488 -0.27002 D30 D28 D32 D31 D37 1 -0.26918 -0.26516 -0.24433 -0.23947 -0.22138 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 11 RFO step: Lambda=-4.15076791D-05. DidBck=F Rises=F En-DIIS coefs: 0.89995 0.00000 0.00000 0.00000 0.10005 Iteration 1 RMS(Cart)= 0.12134483 RMS(Int)= 0.29720926 Iteration 2 RMS(Cart)= 0.10535978 RMS(Int)= 0.22600402 Iteration 3 RMS(Cart)= 0.08200118 RMS(Int)= 0.16056802 Iteration 4 RMS(Cart)= 0.07434387 RMS(Int)= 0.10286697 Iteration 5 RMS(Cart)= 0.06818183 RMS(Int)= 0.06247246 Iteration 6 RMS(Cart)= 0.03780723 RMS(Int)= 0.05042410 Iteration 7 RMS(Cart)= 0.00689656 RMS(Int)= 0.05014679 Iteration 8 RMS(Cart)= 0.00144575 RMS(Int)= 0.05012625 Iteration 9 RMS(Cart)= 0.00071292 RMS(Int)= 0.05012245 Iteration 10 RMS(Cart)= 0.00035809 RMS(Int)= 0.05012201 Iteration 11 RMS(Cart)= 0.00018113 RMS(Int)= 0.05012221 Iteration 12 RMS(Cart)= 0.00009204 RMS(Int)= 0.05012243 Iteration 13 RMS(Cart)= 0.00004688 RMS(Int)= 0.05012257 Iteration 14 RMS(Cart)= 0.00002391 RMS(Int)= 0.05012265 Iteration 15 RMS(Cart)= 0.00001220 RMS(Int)= 0.05012270 Iteration 16 RMS(Cart)= 0.00000623 RMS(Int)= 0.05012272 Iteration 17 RMS(Cart)= 0.00000318 RMS(Int)= 0.05012273 Iteration 18 RMS(Cart)= 0.00000162 RMS(Int)= 0.05012274 Iteration 19 RMS(Cart)= 0.00000083 RMS(Int)= 0.05012274 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62734 0.00151 0.00099 0.01252 0.02617 2.65351 R2 2.65238 -0.00093 -0.00074 -0.01780 0.00070 2.65309 R3 2.05751 0.00008 0.00006 -0.00102 -0.00096 2.05656 R4 2.66282 -0.00068 -0.00108 -0.00660 -0.01418 2.64865 R5 2.05705 0.00002 -0.00005 0.00086 0.00081 2.05786 R6 2.65238 0.00060 0.00099 0.00490 -0.00758 2.64481 R7 2.81293 -0.00148 -0.00046 0.01190 0.06131 2.87424 R8 2.66293 -0.00108 -0.00126 -0.00785 -0.02190 2.64103 R9 2.83662 0.00096 -0.00066 0.02245 -0.02077 2.81585 R10 2.62704 0.00176 0.00104 0.01264 0.02019 2.64723 R11 2.05950 -0.00004 -0.00005 -0.00024 -0.00029 2.05922 R12 2.05677 0.00003 -0.00001 -0.00041 -0.00042 2.05634 R13 2.75835 0.00041 -0.00034 0.01853 0.01819 2.77653 R14 3.16994 -0.00036 0.00094 0.05934 0.04681 3.21675 R15 3.46479 -0.00079 0.00134 -0.06887 -0.03199 3.43280 R16 2.70472 -0.00005 0.00103 -0.03227 -0.07590 2.62882 R17 2.10337 -0.00096 -0.00062 -0.00368 -0.00430 2.09908 R18 2.10151 -0.00019 -0.00034 0.00621 0.00587 2.10738 R19 2.09192 0.00011 -0.00012 0.01573 0.01561 2.10753 R20 2.08498 0.00045 0.00022 0.00934 0.00956 2.09453 A1 2.09437 -0.00011 0.00032 -0.00674 0.00268 2.09706 A2 2.10050 -0.00028 -0.00076 -0.00837 -0.01370 2.08681 A3 2.08829 0.00039 0.00045 0.01514 0.01102 2.09931 A4 2.10163 0.00013 -0.00054 0.01506 -0.00274 2.09889 A5 2.09639 -0.00038 -0.00031 -0.02037 -0.01211 2.08428 A6 2.08516 0.00025 0.00086 0.00533 0.01484 2.09999 A7 2.08909 -0.00013 0.00017 -0.01054 -0.01242 2.07667 A8 2.08933 -0.00025 0.00277 -0.05695 0.01599 2.10532 A9 2.10462 0.00038 -0.00299 0.06857 -0.00508 2.09953 A10 2.08270 0.00027 0.00047 -0.00316 0.03394 2.11665 A11 2.15410 -0.00065 -0.00493 0.07451 -0.08413 2.06997 A12 2.04634 0.00038 0.00446 -0.07055 0.04684 2.09318 A13 2.10566 0.00000 -0.00056 0.01132 -0.01869 2.08697 A14 2.08569 0.00029 0.00074 0.00516 0.02064 2.10633 A15 2.09183 -0.00030 -0.00018 -0.01649 -0.00197 2.08986 A16 2.09284 -0.00017 0.00014 -0.00588 -0.00275 2.09009 A17 2.08889 0.00044 0.00053 0.01546 0.01449 2.10338 A18 2.10145 -0.00027 -0.00067 -0.00957 -0.01174 2.08971 A19 1.95853 -0.00010 -0.00102 -0.08169 -0.07114 1.88739 A20 1.87757 0.00023 -0.00040 0.04410 -0.00607 1.87150 A21 1.67901 0.00032 0.00430 -0.07712 -0.18163 1.49738 A22 2.13013 -0.00020 0.00202 -0.16449 -0.38431 1.74582 A23 2.03135 0.00012 -0.00233 -0.00795 -0.24813 1.78322 A24 1.94344 -0.00004 0.00238 -0.04717 -0.02900 1.91444 A25 1.93691 -0.00004 0.00028 0.00658 0.09639 2.03329 A26 1.83759 0.00009 -0.00430 0.11968 0.16296 2.00055 A27 1.79724 -0.00018 0.00365 -0.07384 0.03146 1.82869 A28 1.90820 0.00003 0.00022 0.00687 -0.00457 1.90364 A29 1.91007 0.00030 -0.00189 0.10739 0.06513 1.97520 A30 1.93783 -0.00031 0.00101 -0.06365 -0.06484 1.87299 A31 1.96399 -0.00033 0.00029 -0.03637 -0.01461 1.94938 A32 1.88461 -0.00005 0.00115 -0.02244 -0.00954 1.87507 A33 1.91449 0.00008 -0.00029 0.01429 0.02687 1.94137 A34 1.85059 0.00032 -0.00018 -0.00293 -0.00878 1.84181 D1 0.00792 -0.00001 0.00032 -0.00528 -0.00725 0.00067 D2 -3.13034 0.00000 0.00071 -0.01060 -0.01688 3.13596 D3 -3.13959 -0.00001 0.00014 0.00141 0.00290 -3.13669 D4 0.00533 0.00000 0.00053 -0.00390 -0.00674 -0.00141 D5 -0.00245 0.00002 -0.00009 0.00687 0.01003 0.00758 D6 3.13313 0.00000 -0.00025 0.00923 0.01125 -3.13880 D7 -3.13816 0.00003 0.00009 0.00030 -0.00011 -3.13827 D8 -0.00258 0.00001 -0.00006 0.00266 0.00111 -0.00146 D9 -0.00313 -0.00001 -0.00015 -0.00163 -0.00534 -0.00847 D10 -3.12655 -0.00006 0.00172 -0.07062 -0.08523 3.07141 D11 3.13516 -0.00002 -0.00054 0.00360 0.00433 3.13949 D12 0.01173 -0.00007 0.00133 -0.06539 -0.07556 -0.06383 D13 -0.00701 0.00001 -0.00025 0.00692 0.01521 0.00819 D14 3.12530 0.00013 -0.00100 0.11254 0.11291 -3.04498 D15 3.11625 0.00005 -0.00202 0.07518 0.09505 -3.07189 D16 -0.03463 0.00017 -0.00277 0.18081 0.19275 0.15812 D17 2.44071 0.00018 -0.01525 0.45397 0.45222 2.89293 D18 -1.76372 0.00012 -0.01442 0.45523 0.43898 -1.32474 D19 0.30748 0.00009 -0.01375 0.38385 0.37841 0.68589 D20 -0.68255 0.00013 -0.01343 0.38521 0.37136 -0.31119 D21 1.39620 0.00007 -0.01259 0.38647 0.35812 1.75432 D22 -2.81578 0.00004 -0.01193 0.31509 0.29755 -2.51824 D23 0.01254 0.00001 0.00048 -0.00532 -0.01256 -0.00002 D24 -3.12643 0.00001 0.00052 -0.00559 -0.00793 -3.13436 D25 -3.12034 -0.00010 0.00127 -0.10522 -0.11085 3.05199 D26 0.02388 -0.00010 0.00131 -0.10550 -0.10622 -0.08235 D27 0.28739 -0.00041 0.04260 -1.16140 -1.05147 -0.76408 D28 2.39330 -0.00022 0.03703 -1.04463 -1.02814 1.36516 D29 -1.75986 -0.00023 0.03923 -1.06410 -0.98552 -2.74538 D30 -2.86330 -0.00029 0.04184 -1.05751 -0.95518 2.46471 D31 -0.75740 -0.00011 0.03627 -0.94074 -0.93184 -1.68923 D32 1.37263 -0.00011 0.03846 -0.96021 -0.88923 0.48340 D33 -0.00783 -0.00002 -0.00031 -0.00153 -0.00005 -0.00788 D34 3.13981 0.00000 -0.00016 -0.00399 -0.00136 3.13846 D35 3.13113 -0.00002 -0.00035 -0.00123 -0.00460 3.12652 D36 -0.00441 0.00000 -0.00020 -0.00369 -0.00591 -0.01032 D37 1.06950 0.00051 0.04509 -0.84916 -0.75653 0.31297 D38 -0.88298 0.00013 0.04375 -0.83813 -0.66743 -1.55041 D39 -0.99808 -0.00009 -0.00360 -0.01598 -0.02705 -1.02514 D40 -3.10944 0.00015 -0.00440 0.01149 0.02001 -3.08944 D41 1.16451 -0.00024 -0.00466 0.01972 0.02165 1.18616 D42 1.02092 0.00000 -0.00306 -0.12363 -0.16634 0.85458 D43 -1.09044 0.00023 -0.00385 -0.09616 -0.11928 -1.20972 D44 -3.09967 -0.00016 -0.00412 -0.08793 -0.11764 3.06588 D45 0.31011 0.00008 -0.06424 1.46416 1.28581 1.59592 D46 -1.85137 -0.00002 -0.06263 1.43721 1.37812 -0.47324 D47 2.43292 -0.00002 -0.06263 1.41433 1.29115 -2.55911 Item Value Threshold Converged? Maximum Force 0.001762 0.000450 NO RMS Force 0.000409 0.000300 NO Maximum Displacement 1.916008 0.001800 NO RMS Displacement 0.430711 0.001200 NO Predicted change in Energy=-1.866065D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.272167 0.757843 0.093913 2 6 0 -1.020619 0.366816 0.596346 3 6 0 0.044999 1.276867 0.623980 4 6 0 -0.156822 2.572545 0.134812 5 6 0 -1.397745 2.973132 -0.368032 6 6 0 -2.463167 2.063745 -0.384859 7 1 0 -3.093048 0.043441 0.081994 8 1 0 -0.887182 -0.647467 0.969558 9 1 0 -1.542344 3.982357 -0.752713 10 1 0 -3.431272 2.373829 -0.773102 11 8 0 2.843161 2.037995 -0.641902 12 16 0 2.723703 2.033622 0.822506 13 8 0 1.646042 3.272961 1.270020 14 6 0 1.011467 3.493728 0.051919 15 1 0 1.623156 3.242994 -0.840723 16 1 0 0.784587 4.585550 0.043172 17 6 0 1.376987 0.891568 1.249073 18 1 0 1.246763 0.927155 2.356131 19 1 0 1.650851 -0.156866 1.016072 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404178 0.000000 3 C 2.433026 1.401605 0.000000 4 C 2.787382 2.413379 1.399571 0.000000 5 C 2.426007 2.804484 2.437809 1.397574 0.000000 6 C 1.403953 2.433778 2.815640 2.418297 1.400854 7 H 1.088282 2.159651 3.415029 3.875639 3.414625 8 H 2.158665 1.088974 2.165975 3.405687 3.893400 9 H 3.412757 3.894136 3.425583 2.166782 1.089690 10 H 2.169481 3.422680 3.903796 3.403795 2.158351 11 O 5.324170 4.388039 3.164093 3.144666 4.351410 12 S 5.207416 4.104794 2.790617 3.010114 4.391628 13 O 4.802230 4.001324 2.639148 2.242677 3.469547 14 C 4.274235 3.768733 2.485113 1.490083 2.500336 15 H 4.714134 4.162584 2.915748 2.137637 3.069545 16 H 4.898741 4.621957 3.439726 2.224149 2.744368 17 C 3.829962 2.539671 1.520983 2.533739 3.827150 18 H 4.186785 2.924353 2.137027 3.100261 4.312831 19 H 4.132450 2.754481 2.188170 3.390278 4.583293 6 7 8 9 10 6 C 0.000000 7 H 2.167102 0.000000 8 H 3.415969 2.476079 0.000000 9 H 2.159700 4.314682 4.983044 0.000000 10 H 1.088170 2.505253 4.317116 2.481094 0.000000 11 O 5.312612 6.304033 4.870725 4.798487 6.284783 12 S 5.325622 6.192234 4.499817 4.947529 6.367529 13 O 4.591996 5.856636 4.677314 3.841940 5.546342 14 C 3.782685 5.362129 4.647196 2.721790 4.655402 15 H 4.277437 5.773311 4.971378 3.251891 5.129060 16 H 4.134079 5.972296 5.571129 2.532169 4.830267 17 C 4.334803 4.697085 2.751948 4.699215 5.422698 18 H 4.750626 4.978615 2.992615 5.174775 5.811109 19 H 4.880457 4.839132 2.585434 5.518901 5.952608 11 12 13 14 15 11 O 0.000000 12 S 1.469279 0.000000 13 O 2.571708 1.702229 0.000000 14 C 2.440420 2.378543 1.391112 0.000000 15 H 1.726257 2.332405 2.111080 1.110784 0.000000 16 H 3.346205 3.298465 1.992524 1.115180 1.812988 17 C 2.653252 1.816560 2.396636 2.887563 3.155480 18 H 3.573605 2.399506 2.615697 3.457175 3.965433 19 H 2.997981 2.446776 3.439219 3.829522 3.873951 16 17 18 19 16 H 0.000000 17 C 3.930730 0.000000 18 H 4.352843 1.115259 0.000000 19 H 4.918075 1.108379 1.770353 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 -2.974505 -0.769273 -0.139316 2 6 0 -1.746076 -1.436813 -0.008671 3 6 0 -0.554738 -0.707499 0.106706 4 6 0 -0.610135 0.690704 0.079143 5 6 0 -1.826699 1.366195 -0.050846 6 6 0 -3.016310 0.633958 -0.155940 7 1 0 -3.893125 -1.346689 -0.223498 8 1 0 -1.728014 -2.525507 0.008134 9 1 0 -1.858004 2.455098 -0.077962 10 1 0 -3.965264 1.157336 -0.254302 11 8 0 2.136758 0.114932 -1.339303 12 16 0 2.212814 -0.353785 0.051128 13 8 0 1.415442 0.781519 1.037469 14 6 0 0.668808 1.455324 0.076367 15 1 0 1.109196 1.444324 -0.943329 16 1 0 0.619891 2.508142 0.440795 17 6 0 0.769517 -1.418439 0.339736 18 1 0 0.794168 -1.731904 1.409752 19 1 0 0.839358 -2.356789 -0.246033 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3119444 0.7589514 0.6465873 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 348.2284465484 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Exercise 3 TS comp\SJ1815outerC=Cproductendo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.995322 -0.095063 0.016918 0.003235 Ang= -11.09 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) = -0.429914603611E-01 A.U. after 19 cycles NFock= 18 Conv=0.40D-08 -V/T= 0.9988 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004510949 0.004347833 -0.000041523 2 6 -0.003756079 0.000196754 -0.000063978 3 6 0.011037812 -0.012096328 0.009780549 4 6 -0.016672919 0.002903114 -0.019477569 5 6 -0.006608394 -0.004713062 -0.000498773 6 6 0.002486029 -0.003848658 0.002423600 7 1 0.000256719 0.000603417 -0.000428157 8 1 0.000187379 0.000792306 -0.000425611 9 1 0.000659391 -0.000760802 0.000718281 10 1 0.000182393 -0.000943430 0.000442044 11 8 0.017392005 -0.007846401 -0.005748590 12 16 0.018384877 -0.035466412 0.028517588 13 8 0.038651824 0.023015831 0.015466232 14 6 -0.047329967 0.040165761 -0.005305169 15 1 -0.002834029 0.012705385 -0.018058111 16 1 -0.002729365 -0.003610968 -0.002564105 17 6 -0.012853226 -0.017976575 -0.001393748 18 1 0.000861657 0.000183523 -0.001775490 19 1 -0.001827056 0.002348712 -0.001567469 ------------------------------------------------------------------- Cartesian Forces: Max 0.047329967 RMS 0.013991819 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.059046643 RMS 0.012971153 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 16 15 DE= 3.45D-02 DEPred=-1.87D-02 R=-1.85D+00 Trust test=-1.85D+00 RLast= 3.65D+00 DXMaxT set to 9.65D-01 ITU= -1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.50996. Iteration 1 RMS(Cart)= 0.11560492 RMS(Int)= 0.10946319 Iteration 2 RMS(Cart)= 0.07799868 RMS(Int)= 0.04582587 Iteration 3 RMS(Cart)= 0.05612644 RMS(Int)= 0.01331914 Iteration 4 RMS(Cart)= 0.00322672 RMS(Int)= 0.01301748 Iteration 5 RMS(Cart)= 0.00001814 RMS(Int)= 0.01301747 Iteration 6 RMS(Cart)= 0.00000032 RMS(Int)= 0.01301747 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65351 -0.00546 -0.01334 0.00000 -0.01657 2.63694 R2 2.65309 -0.00635 -0.00036 0.00000 -0.00536 2.64773 R3 2.05656 -0.00059 0.00049 0.00000 0.00049 2.05704 R4 2.64865 -0.00118 0.00723 0.00000 0.00896 2.65761 R5 2.05786 -0.00086 -0.00041 0.00000 -0.00041 2.05745 R6 2.64481 0.02683 0.00386 0.00000 0.00770 2.65251 R7 2.87424 0.00312 -0.03126 0.00000 -0.04240 2.83184 R8 2.64103 0.00167 0.01117 0.00000 0.01436 2.65539 R9 2.81585 0.02058 0.01059 0.00000 0.02010 2.83595 R10 2.64723 -0.00256 -0.01029 0.00000 -0.01204 2.63519 R11 2.05922 -0.00105 0.00015 0.00000 0.00015 2.05936 R12 2.05634 -0.00059 0.00022 0.00000 0.00022 2.05656 R13 2.77653 0.00712 -0.00928 0.00000 -0.00928 2.76726 R14 3.21675 0.04579 -0.02387 0.00000 -0.02345 3.19330 R15 3.43280 0.01170 0.01631 0.00000 0.00923 3.44204 R16 2.62882 0.05905 0.03870 0.00000 0.05016 2.67898 R17 2.09908 0.01008 0.00219 0.00000 0.00219 2.10127 R18 2.10738 -0.00296 -0.00300 0.00000 -0.00300 2.10439 R19 2.10753 -0.00186 -0.00796 0.00000 -0.00796 2.09957 R20 2.09453 -0.00234 -0.00487 0.00000 -0.00487 2.08966 A1 2.09706 0.00377 -0.00137 0.00000 -0.00364 2.09342 A2 2.08681 -0.00144 0.00698 0.00000 0.00812 2.09493 A3 2.09931 -0.00235 -0.00562 0.00000 -0.00448 2.09483 A4 2.09889 0.00260 0.00140 0.00000 0.00603 2.10492 A5 2.08428 -0.00107 0.00617 0.00000 0.00386 2.08815 A6 2.09999 -0.00154 -0.00757 0.00000 -0.00988 2.09012 A7 2.07667 -0.00512 0.00633 0.00000 0.00643 2.08310 A8 2.10532 -0.01393 -0.00815 0.00000 -0.02736 2.07796 A9 2.09953 0.01849 0.00259 0.00000 0.02244 2.12198 A10 2.11665 -0.00487 -0.01731 0.00000 -0.02650 2.09015 A11 2.06997 0.00136 0.04290 0.00000 0.08342 2.15339 A12 2.09318 0.00379 -0.02389 0.00000 -0.05414 2.03904 A13 2.08697 0.00100 0.00953 0.00000 0.01707 2.10404 A14 2.10633 -0.00114 -0.01053 0.00000 -0.01429 2.09204 A15 2.08986 0.00012 0.00100 0.00000 -0.00276 2.08710 A16 2.09009 0.00260 0.00140 0.00000 0.00063 2.09071 A17 2.10338 -0.00220 -0.00739 0.00000 -0.00700 2.09638 A18 2.08971 -0.00040 0.00599 0.00000 0.00638 2.09608 A19 1.88739 0.00274 0.03628 0.00000 0.03495 1.92234 A20 1.87150 -0.00214 0.00310 0.00000 0.01297 1.88446 A21 1.49738 -0.00263 0.09262 0.00000 0.12230 1.61968 A22 1.74582 0.04750 0.19598 0.00000 0.26340 2.00922 A23 1.78322 -0.00541 0.12654 0.00000 0.19130 1.97452 A24 1.91444 -0.01001 0.01479 0.00000 0.00188 1.91632 A25 2.03329 0.00899 -0.04915 0.00000 -0.06676 1.96654 A26 2.00055 0.00024 -0.08310 0.00000 -0.09705 1.90350 A27 1.82869 0.01457 -0.01604 0.00000 -0.04177 1.78692 A28 1.90364 -0.00670 0.00233 0.00000 0.00793 1.91157 A29 1.97520 0.01716 -0.03321 0.00000 -0.02354 1.95166 A30 1.87299 -0.01622 0.03307 0.00000 0.03391 1.90690 A31 1.94938 0.00480 0.00745 0.00000 0.00202 1.95140 A32 1.87507 -0.00108 0.00487 0.00000 0.00418 1.87925 A33 1.94137 -0.00896 -0.01370 0.00000 -0.01867 1.92270 A34 1.84181 0.00261 0.00448 0.00000 0.00570 1.84751 D1 0.00067 -0.00223 0.00370 0.00000 0.00387 0.00455 D2 3.13596 -0.00424 0.00861 0.00000 0.01043 -3.13679 D3 -3.13669 0.00011 -0.00148 0.00000 -0.00212 -3.13881 D4 -0.00141 -0.00190 0.00343 0.00000 0.00444 0.00303 D5 0.00758 0.00164 -0.00511 0.00000 -0.00621 0.00137 D6 -3.13880 0.00179 -0.00574 0.00000 -0.00598 3.13840 D7 -3.13827 -0.00071 0.00006 0.00000 -0.00019 -3.13846 D8 -0.00146 -0.00056 -0.00057 0.00000 0.00004 -0.00142 D9 -0.00847 -0.00039 0.00272 0.00000 0.00430 -0.00416 D10 3.07141 -0.01012 0.04346 0.00000 0.04807 3.11947 D11 3.13949 0.00164 -0.00221 0.00000 -0.00231 3.13718 D12 -0.06383 -0.00809 0.03853 0.00000 0.04145 -0.02237 D13 0.00819 0.00372 -0.00776 0.00000 -0.01028 -0.00209 D14 -3.04498 -0.00012 -0.05758 0.00000 -0.05977 -3.10475 D15 -3.07189 0.01458 -0.04847 0.00000 -0.05337 -3.12525 D16 0.15812 0.01075 -0.09829 0.00000 -0.10285 0.05527 D17 2.89293 0.00297 -0.23061 0.00000 -0.23751 2.65542 D18 -1.32474 0.00107 -0.22386 0.00000 -0.22438 -1.54912 D19 0.68589 -0.00275 -0.19297 0.00000 -0.19579 0.49010 D20 -0.31119 -0.00774 -0.18938 0.00000 -0.19336 -0.50454 D21 1.75432 -0.00964 -0.18262 0.00000 -0.18022 1.57410 D22 -2.51824 -0.01346 -0.15174 0.00000 -0.15163 -2.66987 D23 -0.00002 -0.00439 0.00641 0.00000 0.00804 0.00802 D24 -3.13436 -0.00244 0.00404 0.00000 0.00398 -3.13038 D25 3.05199 -0.00064 0.05653 0.00000 0.06119 3.11318 D26 -0.08235 0.00132 0.05417 0.00000 0.05713 -0.02522 D27 -0.76408 0.02315 0.53620 0.00000 0.52775 -0.23633 D28 1.36516 0.01563 0.52430 0.00000 0.52936 1.89453 D29 -2.74538 0.00498 0.50257 0.00000 0.49244 -2.25295 D30 2.46471 0.01982 0.48710 0.00000 0.47843 2.94314 D31 -1.68923 0.01230 0.47520 0.00000 0.48004 -1.20919 D32 0.48340 0.00165 0.45347 0.00000 0.44311 0.92652 D33 -0.00788 0.00166 0.00003 0.00000 0.00022 -0.00766 D34 3.13846 0.00152 0.00069 0.00000 0.00003 3.13849 D35 3.12652 -0.00028 0.00235 0.00000 0.00423 3.13075 D36 -0.01032 -0.00042 0.00301 0.00000 0.00404 -0.00628 D37 0.31297 0.02198 0.38580 0.00000 0.37617 0.68914 D38 -1.55041 0.02502 0.34036 0.00000 0.31440 -1.23601 D39 -1.02514 -0.02188 0.01380 0.00000 0.01673 -1.00841 D40 -3.08944 -0.01120 -0.01020 0.00000 -0.01389 -3.10332 D41 1.18616 -0.00897 -0.01104 0.00000 -0.01323 1.17293 D42 0.85458 -0.01985 0.08483 0.00000 0.09578 0.95036 D43 -1.20972 -0.00917 0.06083 0.00000 0.06516 -1.14456 D44 3.06588 -0.00694 0.05999 0.00000 0.06582 3.13169 D45 1.59592 -0.02852 -0.65570 0.00000 -0.64330 0.95262 D46 -0.47324 -0.01310 -0.70278 0.00000 -0.71214 -1.18539 D47 -2.55911 -0.01481 -0.65843 0.00000 -0.65033 3.07374 Item Value Threshold Converged? Maximum Force 0.059047 0.000450 NO RMS Force 0.012971 0.000300 NO Maximum Displacement 1.041810 0.001800 NO RMS Displacement 0.235145 0.001200 NO Predicted change in Energy=-4.237516D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.231478 0.731947 0.047544 2 6 0 -1.008956 0.375140 0.617892 3 6 0 0.047469 1.301075 0.684388 4 6 0 -0.135745 2.592401 0.165611 5 6 0 -1.366820 2.942891 -0.414150 6 6 0 -2.411943 2.021387 -0.470056 7 1 0 -3.043749 0.008639 0.003277 8 1 0 -0.872624 -0.629579 1.014551 9 1 0 -1.507508 3.941613 -0.826890 10 1 0 -3.363259 2.301670 -0.918164 11 8 0 2.796557 1.561446 -0.796997 12 16 0 2.756639 1.802614 0.646826 13 8 0 2.051617 3.304671 0.966601 14 6 0 0.942876 3.635670 0.147528 15 1 0 1.295949 3.794296 -0.894871 16 1 0 0.608551 4.606313 0.579007 17 6 0 1.335902 0.890192 1.329953 18 1 0 1.286477 1.108575 2.418203 19 1 0 1.507395 -0.199145 1.247913 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395409 0.000000 3 C 2.433738 1.406347 0.000000 4 C 2.804875 2.425552 1.403645 0.000000 5 C 2.418485 2.790434 2.429518 1.405172 0.000000 6 C 1.401119 2.421184 2.810747 2.431297 1.394481 7 H 1.088540 2.156956 3.419055 3.893413 3.405316 8 H 2.152984 1.088755 2.164026 3.412455 3.879170 9 H 3.404515 3.880165 3.416776 2.164986 1.089768 10 H 2.162764 3.407892 3.899030 3.417007 2.156610 11 O 5.165506 4.229795 3.133652 3.253902 4.403256 12 S 5.136806 4.027185 2.755458 3.036646 4.407812 13 O 5.080204 4.250983 2.847920 2.435871 3.704466 14 C 4.303270 3.829092 2.557402 1.500721 2.475908 15 H 4.765382 4.392228 3.204514 2.149167 2.836603 16 H 4.833107 4.529974 3.354178 2.186484 2.766843 17 C 3.794181 2.504130 1.498545 2.533566 3.815779 18 H 4.258859 3.007999 2.139699 3.049366 4.292659 19 H 4.035714 2.656831 2.167857 3.415263 4.571209 6 7 8 9 10 6 C 0.000000 7 H 2.162031 0.000000 8 H 3.406051 2.478666 0.000000 9 H 2.152348 4.303197 4.968882 0.000000 10 H 1.088284 2.491813 4.304750 2.478217 0.000000 11 O 5.238980 6.095968 4.641680 4.918441 6.205316 12 S 5.292402 6.105490 4.384328 4.993005 6.336513 13 O 4.861499 6.144476 4.902225 4.036047 5.820587 14 C 3.773875 5.391600 4.715944 2.654708 4.632284 15 H 4.131844 5.828452 5.283869 2.808147 4.892514 16 H 4.111661 5.899947 5.458768 2.626038 4.829925 17 C 4.308826 4.660317 2.699402 4.695543 5.397075 18 H 4.780542 5.078641 3.106950 5.134500 5.845928 19 H 4.821140 4.722839 2.429861 5.526330 5.888059 11 12 13 14 15 11 O 0.000000 12 S 1.464370 0.000000 13 O 2.589217 1.689819 0.000000 14 C 2.937800 2.626620 1.417655 0.000000 15 H 2.692030 2.911570 2.067811 1.111943 0.000000 16 H 3.993992 3.532649 1.981651 1.113595 1.817746 17 C 2.666085 1.821447 2.544402 3.015004 3.658587 18 H 3.580914 2.404338 2.741428 3.414709 4.264932 19 H 2.990531 2.434944 3.556971 4.029310 4.536938 16 17 18 19 16 H 0.000000 17 C 3.860378 0.000000 18 H 4.009539 1.111046 0.000000 19 H 4.934347 1.105800 1.768760 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 -2.932330 -0.840317 -0.140849 2 6 0 -1.702614 -1.439402 0.134946 3 6 0 -0.541887 -0.658412 0.278405 4 6 0 -0.628489 0.735352 0.136482 5 6 0 -1.868516 1.331620 -0.148662 6 6 0 -3.016309 0.551088 -0.282528 7 1 0 -3.825351 -1.453557 -0.247474 8 1 0 -1.642192 -2.521429 0.239611 9 1 0 -1.935869 2.412561 -0.269584 10 1 0 -3.973416 1.020942 -0.500572 11 8 0 2.022462 -0.246362 -1.474907 12 16 0 2.184108 -0.397639 -0.027369 13 8 0 1.708498 1.018541 0.762389 14 6 0 0.558192 1.649691 0.225553 15 1 0 0.801179 2.050669 -0.782709 16 1 0 0.397130 2.494382 0.933119 17 6 0 0.755220 -1.335129 0.602759 18 1 0 0.862414 -1.412367 1.705921 19 1 0 0.783095 -2.373337 0.223099 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1318161 0.7563753 0.6382379 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.7916470577 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Lowest energy guess from the checkpoint file: "H:\Exercise 3 TS comp\SJ1815outerC=Cproductendo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999052 -0.042796 0.007921 0.000636 Ang= -4.99 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998702 0.049893 -0.009885 -0.002747 Ang= 5.84 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.766729757858E-01 A.U. after 17 cycles NFock= 16 Conv=0.69D-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 0.000889665 0.001047596 -0.000020956 2 6 -0.000759819 -0.000133321 0.000142740 3 6 0.004508353 -0.002654535 0.002469591 4 6 -0.005120260 0.000728394 -0.001591254 5 6 -0.001258475 -0.001058257 0.000118201 6 6 0.000147983 -0.001130817 0.000359176 7 1 0.000073237 0.000020814 -0.000081392 8 1 -0.000011306 0.000133391 -0.000112841 9 1 0.000037112 -0.000142791 0.000182033 10 1 0.000043583 -0.000129892 0.000087724 11 8 0.001337307 0.000979114 -0.000324720 12 16 0.000163155 -0.005788020 0.002874062 13 8 0.008538368 0.005900371 0.000077004 14 6 -0.004186911 0.005024071 -0.001227092 15 1 0.000956440 0.001196212 -0.000367952 16 1 -0.000370348 -0.001217974 -0.000723957 17 6 -0.004990963 -0.003329846 -0.000444818 18 1 0.000274986 0.000079581 -0.000531824 19 1 -0.000272106 0.000475909 -0.000883723 ------------------------------------------------------------------- Cartesian Forces: Max 0.008538368 RMS 0.002326191 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008014888 RMS 0.001540477 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 14 17 15 ITU= 0 -1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.53354. Iteration 1 RMS(Cart)= 0.08349265 RMS(Int)= 0.02795511 Iteration 2 RMS(Cart)= 0.03422931 RMS(Int)= 0.00282083 Iteration 3 RMS(Cart)= 0.00113835 RMS(Int)= 0.00263695 Iteration 4 RMS(Cart)= 0.00000144 RMS(Int)= 0.00263695 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00263695 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63694 -0.00116 -0.00512 0.00000 -0.00577 2.63117 R2 2.64773 -0.00137 0.00248 0.00000 0.00149 2.64922 R3 2.05704 -0.00007 0.00025 0.00000 0.00025 2.05729 R4 2.65761 -0.00012 0.00278 0.00000 0.00312 2.66073 R5 2.05745 -0.00017 -0.00021 0.00000 -0.00021 2.05724 R6 2.65251 0.00419 -0.00007 0.00000 0.00087 2.65338 R7 2.83184 -0.00322 -0.01009 0.00000 -0.01230 2.81954 R8 2.65539 0.00061 0.00402 0.00000 0.00466 2.66005 R9 2.83595 0.00636 0.00036 0.00000 0.00245 2.83840 R10 2.63519 -0.00006 -0.00435 0.00000 -0.00469 2.63050 R11 2.05936 -0.00020 0.00008 0.00000 0.00008 2.05944 R12 2.05656 -0.00011 0.00011 0.00000 0.00011 2.05667 R13 2.76726 0.00020 -0.00476 0.00000 -0.00476 2.76250 R14 3.19330 0.00541 -0.01246 0.00000 -0.01224 3.18106 R15 3.44204 0.00212 0.01214 0.00000 0.01032 3.45236 R16 2.67898 0.00801 0.01373 0.00000 0.01597 2.69495 R17 2.10127 0.00082 0.00112 0.00000 0.00112 2.10239 R18 2.10439 -0.00123 -0.00154 0.00000 -0.00154 2.10285 R19 2.09957 -0.00052 -0.00408 0.00000 -0.00408 2.09549 R20 2.08966 -0.00045 -0.00250 0.00000 -0.00250 2.08716 A1 2.09342 0.00060 0.00051 0.00000 0.00006 2.09348 A2 2.09493 -0.00029 0.00297 0.00000 0.00320 2.09813 A3 2.09483 -0.00031 -0.00349 0.00000 -0.00326 2.09157 A4 2.10492 0.00037 -0.00175 0.00000 -0.00085 2.10407 A5 2.08815 -0.00020 0.00440 0.00000 0.00395 2.09209 A6 2.09012 -0.00018 -0.00265 0.00000 -0.00310 2.08702 A7 2.08310 -0.00038 0.00319 0.00000 0.00324 2.08634 A8 2.07796 -0.00230 0.00607 0.00000 0.00222 2.08019 A9 2.12198 0.00268 -0.00926 0.00000 -0.00532 2.11666 A10 2.09015 -0.00138 -0.00397 0.00000 -0.00585 2.08429 A11 2.15339 -0.00078 0.00038 0.00000 0.00873 2.16211 A12 2.03904 0.00215 0.00390 0.00000 -0.00232 2.03671 A13 2.10404 0.00036 0.00087 0.00000 0.00239 2.10642 A14 2.09204 -0.00023 -0.00339 0.00000 -0.00415 2.08789 A15 2.08710 -0.00013 0.00252 0.00000 0.00176 2.08886 A16 2.09071 0.00042 0.00113 0.00000 0.00100 2.09171 A17 2.09638 -0.00034 -0.00400 0.00000 -0.00393 2.09245 A18 2.09608 -0.00009 0.00286 0.00000 0.00293 2.09901 A19 1.92234 -0.00132 0.01931 0.00000 0.01837 1.94071 A20 1.88446 0.00069 -0.00368 0.00000 -0.00274 1.88172 A21 1.61968 0.00185 0.03165 0.00000 0.03837 1.65806 A22 2.00922 -0.00051 0.06451 0.00000 0.07814 2.08735 A23 1.97452 -0.00122 0.03032 0.00000 0.04407 2.01859 A24 1.91632 0.00060 0.01447 0.00000 0.01171 1.92803 A25 1.96654 0.00040 -0.01581 0.00000 -0.01942 1.94712 A26 1.90350 -0.00005 -0.03517 0.00000 -0.03947 1.86404 A27 1.78692 0.00071 0.00550 0.00000 0.00121 1.78813 A28 1.91157 -0.00047 -0.00180 0.00000 -0.00092 1.91065 A29 1.95166 0.00063 -0.02219 0.00000 -0.02059 1.93107 A30 1.90690 -0.00026 0.01650 0.00000 0.01659 1.92350 A31 1.95140 -0.00025 0.00672 0.00000 0.00594 1.95735 A32 1.87925 -0.00066 0.00286 0.00000 0.00298 1.88224 A33 1.92270 0.00006 -0.00438 0.00000 -0.00550 1.91720 A34 1.84751 0.00044 0.00164 0.00000 0.00189 1.84940 D1 0.00455 -0.00002 0.00180 0.00000 0.00172 0.00627 D2 -3.13679 0.00002 0.00344 0.00000 0.00351 -3.13328 D3 -3.13881 -0.00004 -0.00042 0.00000 -0.00051 -3.13932 D4 0.00303 -0.00001 0.00122 0.00000 0.00128 0.00432 D5 0.00137 0.00005 -0.00204 0.00000 -0.00214 -0.00077 D6 3.13840 0.00000 -0.00281 0.00000 -0.00277 3.13563 D7 -3.13846 0.00008 0.00016 0.00000 0.00007 -3.13838 D8 -0.00142 0.00003 -0.00062 0.00000 -0.00056 -0.00198 D9 -0.00416 -0.00003 0.00055 0.00000 0.00080 -0.00337 D10 3.11947 0.00000 0.01983 0.00000 0.02002 3.13949 D11 3.13718 -0.00007 -0.00108 0.00000 -0.00099 3.13619 D12 -0.02237 -0.00003 0.01820 0.00000 0.01823 -0.00414 D13 -0.00209 0.00006 -0.00263 0.00000 -0.00285 -0.00494 D14 -3.10475 0.00035 -0.02835 0.00000 -0.02916 -3.13391 D15 -3.12525 0.00007 -0.02224 0.00000 -0.02257 3.13536 D16 0.05527 0.00037 -0.04796 0.00000 -0.04887 0.00640 D17 2.65542 0.00063 -0.11456 0.00000 -0.11601 2.53942 D18 -1.54912 0.00004 -0.11450 0.00000 -0.11451 -1.66364 D19 0.49010 0.00026 -0.09744 0.00000 -0.09792 0.39218 D20 -0.50454 0.00064 -0.09497 0.00000 -0.09635 -0.60089 D21 1.57410 0.00004 -0.09491 0.00000 -0.09486 1.47924 D22 -2.66987 0.00027 -0.07785 0.00000 -0.07826 -2.74813 D23 0.00802 -0.00003 0.00241 0.00000 0.00246 0.01048 D24 -3.13038 0.00002 0.00211 0.00000 0.00200 -3.12838 D25 3.11318 -0.00036 0.02650 0.00000 0.02716 3.14034 D26 -0.02522 -0.00032 0.02620 0.00000 0.02670 0.00148 D27 -0.23633 -0.00025 0.27942 0.00000 0.27946 0.04314 D28 1.89453 -0.00072 0.26612 0.00000 0.26809 2.16262 D29 -2.25295 -0.00060 0.26308 0.00000 0.26186 -1.99108 D30 2.94314 0.00011 0.25436 0.00000 0.25390 -3.08614 D31 -1.20919 -0.00036 0.24105 0.00000 0.24253 -0.96667 D32 0.92652 -0.00024 0.23802 0.00000 0.23630 1.16282 D33 -0.00766 -0.00003 -0.00009 0.00000 0.00002 -0.00764 D34 3.13849 0.00002 0.00071 0.00000 0.00067 3.13917 D35 3.13075 -0.00008 0.00020 0.00000 0.00047 3.13122 D36 -0.00628 -0.00003 0.00100 0.00000 0.00112 -0.00516 D37 0.68914 0.00354 0.20294 0.00000 0.20184 0.89098 D38 -1.23601 0.00229 0.18836 0.00000 0.18438 -1.05163 D39 -1.00841 -0.00034 0.00551 0.00000 0.00586 -1.00255 D40 -3.10332 0.00002 -0.00327 0.00000 -0.00411 -3.10744 D41 1.17293 -0.00016 -0.00449 0.00000 -0.00512 1.16780 D42 0.95036 -0.00093 0.03765 0.00000 0.03958 0.98994 D43 -1.14456 -0.00057 0.02887 0.00000 0.02961 -1.11495 D44 3.13169 -0.00076 0.02765 0.00000 0.02860 -3.12290 D45 0.95262 -0.00226 -0.34280 0.00000 -0.34066 0.61195 D46 -1.18539 -0.00217 -0.35533 0.00000 -0.35613 -1.54152 D47 3.07374 -0.00197 -0.34190 0.00000 -0.33994 2.73381 Item Value Threshold Converged? Maximum Force 0.008015 0.000450 NO RMS Force 0.001540 0.000300 NO Maximum Displacement 0.502451 0.001800 NO RMS Displacement 0.111992 0.001200 NO Predicted change in Energy=-1.000820D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.210431 0.720364 0.021272 2 6 0 -1.003243 0.379175 0.625377 3 6 0 0.044801 1.315633 0.709679 4 6 0 -0.131620 2.601993 0.175200 5 6 0 -1.352630 2.932775 -0.442188 6 6 0 -2.386271 2.003344 -0.515745 7 1 0 -3.017852 -0.007404 -0.038994 8 1 0 -0.865339 -0.619968 1.035057 9 1 0 -1.488727 3.926190 -0.869137 10 1 0 -3.328287 2.267216 -0.992679 11 8 0 2.719484 1.347466 -0.865365 12 16 0 2.745321 1.723517 0.547057 13 8 0 2.174016 3.291175 0.770006 14 6 0 0.922179 3.671945 0.202825 15 1 0 1.133282 4.036745 -0.826785 16 1 0 0.618482 4.528567 0.844892 17 6 0 1.324511 0.918305 1.365913 18 1 0 1.322983 1.231742 2.429577 19 1 0 1.466689 -0.176965 1.372204 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392356 0.000000 3 C 2.431937 1.407997 0.000000 4 C 2.808144 2.429672 1.404106 0.000000 5 C 2.417722 2.789738 2.427912 1.407640 0.000000 6 C 1.401907 2.419267 2.807974 2.432949 1.392001 7 H 1.088672 2.156266 3.419178 3.896815 3.402967 8 H 2.152562 1.088642 2.163510 3.414488 3.878362 9 H 3.404555 3.879508 3.414582 2.164689 1.089807 10 H 2.161122 3.404208 3.896313 3.419751 2.156208 11 O 5.048112 4.125359 3.104144 3.284114 4.390261 12 S 5.083527 3.983105 2.735988 3.030971 4.385671 13 O 5.137416 4.312266 2.905162 2.478855 3.746344 14 C 4.307903 3.837725 2.564937 1.502016 2.477331 15 H 4.785185 4.477872 3.309074 2.159274 2.747075 16 H 4.814925 4.460452 3.266548 2.173207 2.844013 17 C 3.787222 2.501498 1.492036 2.524464 3.807151 18 H 4.306560 3.064855 2.144490 3.012586 4.277786 19 H 4.018884 2.639622 2.165307 3.421990 4.572861 6 7 8 9 10 6 C 0.000000 7 H 2.160854 0.000000 8 H 3.405876 2.482365 0.000000 9 H 2.151234 4.301222 4.968110 0.000000 10 H 1.088342 2.485916 4.302750 2.480209 0.000000 11 O 5.159568 5.952779 4.509252 4.935471 6.118634 12 S 5.247961 6.045966 4.332082 4.978407 6.289286 13 O 4.909978 6.204079 4.960340 4.062723 5.867784 14 C 3.774442 5.396288 4.723171 2.650701 4.633461 15 H 4.076606 5.848732 5.398696 2.624680 4.802536 16 H 4.154110 5.880409 5.361464 2.782281 4.905850 17 C 4.299750 4.656910 2.696515 4.685843 5.388046 18 H 4.798839 5.145112 3.187831 5.103653 5.866716 19 H 4.812837 4.704395 2.397555 5.531182 5.878647 11 12 13 14 15 11 O 0.000000 12 S 1.461854 0.000000 13 O 2.598072 1.683344 0.000000 14 C 3.126425 2.690485 1.426105 0.000000 15 H 3.122459 3.136421 2.046642 1.112538 0.000000 16 H 4.178348 3.532768 1.989078 1.112782 1.816979 17 C 2.666220 1.826908 2.589841 3.016152 3.816957 18 H 3.580538 2.410140 2.778435 3.327711 4.302084 19 H 2.983304 2.434667 3.590398 4.059316 4.764669 16 17 18 19 16 H 0.000000 17 C 3.715363 0.000000 18 H 3.725131 1.108885 0.000000 19 H 4.810358 1.104478 1.767243 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 -2.900399 -0.865620 -0.144511 2 6 0 -1.677263 -1.434696 0.200085 3 6 0 -0.532746 -0.630064 0.358528 4 6 0 -0.629125 0.756948 0.162510 5 6 0 -1.868487 1.320230 -0.195462 6 6 0 -2.996844 0.518689 -0.343829 7 1 0 -3.782301 -1.492753 -0.263516 8 1 0 -1.602138 -2.510766 0.346955 9 1 0 -1.944334 2.394789 -0.360539 10 1 0 -3.952165 0.961802 -0.618606 11 8 0 1.940729 -0.425409 -1.505807 12 16 0 2.161494 -0.404660 -0.060868 13 8 0 1.788032 1.102060 0.590260 14 6 0 0.529038 1.703954 0.296267 15 1 0 0.663248 2.289144 -0.640365 16 1 0 0.390538 2.401012 1.152545 17 6 0 0.761824 -1.271628 0.730893 18 1 0 0.910553 -1.225130 1.828774 19 1 0 0.786612 -2.343619 0.466142 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0662361 0.7638743 0.6423966 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.2615374344 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Lowest energy guess from the checkpoint file: "H:\Exercise 3 TS comp\SJ1815outerC=Cproductendo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999806 -0.019383 0.003636 0.000154 Ang= -2.26 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999721 0.023197 -0.004375 -0.000494 Ang= 2.71 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) = -0.776673054002E-01 A.U. after 14 cycles NFock= 13 Conv=0.93D-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 -0.000575328 0.000871825 -0.000514362 2 6 0.000795103 0.000071438 0.000546979 3 6 0.002386227 -0.001177066 0.000886732 4 6 -0.002818519 -0.000037345 -0.000052093 5 6 0.000872560 0.000317359 0.000463075 6 6 -0.000711971 -0.001384878 0.000180153 7 1 0.000089497 -0.000164997 0.000034633 8 1 -0.000139898 -0.000042902 -0.000094045 9 1 -0.000145354 -0.000059054 0.000033897 10 1 0.000050277 0.000150256 -0.000021274 11 8 0.000725456 0.000157080 -0.000257493 12 16 -0.001071038 -0.001166312 0.000949114 13 8 0.002329042 0.001736755 -0.000000578 14 6 0.000032468 0.001346294 -0.001023840 15 1 0.000236092 0.000240277 0.000362119 16 1 0.000025594 -0.000500152 -0.000379189 17 6 -0.001947620 -0.000374050 -0.000360639 18 1 -0.000011044 0.000176063 -0.000165350 19 1 -0.000121544 -0.000160594 -0.000587838 ------------------------------------------------------------------- Cartesian Forces: Max 0.002818519 RMS 0.000860772 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002452579 RMS 0.000516801 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 -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 15 18 ITU= 0 0 -1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00037 0.01374 0.01539 0.01595 0.01802 Eigenvalues --- 0.01829 0.01989 0.01999 0.02064 0.02225 Eigenvalues --- 0.02370 0.04681 0.05438 0.06242 0.07089 Eigenvalues --- 0.07722 0.09937 0.11161 0.11340 0.12363 Eigenvalues --- 0.14366 0.15972 0.16000 0.16005 0.16034 Eigenvalues --- 0.19805 0.21389 0.22000 0.22522 0.23232 Eigenvalues --- 0.24422 0.25407 0.28816 0.34777 0.34810 Eigenvalues --- 0.34875 0.35078 0.35499 0.35552 0.35617 Eigenvalues --- 0.36314 0.36704 0.37413 0.41045 0.48220 Eigenvalues --- 0.49136 0.51732 0.54405 0.59495 0.69190 Eigenvalues --- 1.08252 RFO step: Lambda=-2.41431106D-04 EMin= 3.70955034D-04 Quartic linear search produced a step of -0.02190. Iteration 1 RMS(Cart)= 0.03644185 RMS(Int)= 0.00076920 Iteration 2 RMS(Cart)= 0.00095234 RMS(Int)= 0.00014491 Iteration 3 RMS(Cart)= 0.00000036 RMS(Int)= 0.00014491 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63117 0.00047 -0.00008 0.00357 0.00352 2.63469 R2 2.64922 -0.00071 0.00007 -0.00242 -0.00228 2.64694 R3 2.05729 0.00004 0.00000 0.00035 0.00035 2.05764 R4 2.66073 -0.00024 0.00005 -0.00164 -0.00162 2.65910 R5 2.05724 -0.00001 0.00000 0.00018 0.00017 2.05741 R6 2.65338 0.00104 -0.00002 0.00213 0.00195 2.65533 R7 2.81954 -0.00213 -0.00014 -0.00295 -0.00306 2.81648 R8 2.66005 -0.00025 0.00006 -0.00135 -0.00133 2.65872 R9 2.83840 0.00245 -0.00004 0.00458 0.00442 2.84282 R10 2.63050 0.00093 -0.00008 0.00412 0.00408 2.63458 R11 2.05944 -0.00005 0.00000 0.00020 0.00020 2.05964 R12 2.05667 0.00000 0.00000 0.00027 0.00027 2.05694 R13 2.76250 0.00020 -0.00009 0.00167 0.00158 2.76408 R14 3.18106 0.00116 -0.00024 0.01226 0.01207 3.19313 R15 3.45236 0.00024 0.00027 -0.00178 -0.00139 3.45097 R16 2.69495 0.00178 0.00021 0.00146 0.00163 2.69658 R17 2.10239 -0.00021 0.00002 -0.00135 -0.00133 2.10107 R18 2.10285 -0.00061 -0.00003 -0.00179 -0.00182 2.10103 R19 2.09549 -0.00011 -0.00008 0.00162 0.00155 2.09704 R20 2.08716 0.00014 -0.00005 0.00132 0.00127 2.08844 A1 2.09348 0.00005 0.00002 -0.00081 -0.00077 2.09271 A2 2.09813 -0.00021 0.00005 -0.00270 -0.00266 2.09547 A3 2.09157 0.00016 -0.00007 0.00351 0.00343 2.09500 A4 2.10407 0.00017 -0.00005 0.00194 0.00180 2.10588 A5 2.09209 -0.00026 0.00009 -0.00376 -0.00362 2.08847 A6 2.08702 0.00009 -0.00004 0.00182 0.00182 2.08883 A7 2.08634 -0.00010 0.00006 -0.00096 -0.00086 2.08549 A8 2.08019 -0.00070 0.00020 -0.00639 -0.00586 2.07432 A9 2.11666 0.00079 -0.00026 0.00736 0.00670 2.12336 A10 2.08429 -0.00023 -0.00003 -0.00067 -0.00061 2.08369 A11 2.16211 -0.00046 -0.00018 0.00249 0.00173 2.16385 A12 2.03671 0.00069 0.00021 -0.00196 -0.00133 2.03538 A13 2.10642 0.00013 -0.00002 0.00172 0.00160 2.10803 A14 2.08789 0.00008 -0.00005 0.00147 0.00147 2.08937 A15 2.08886 -0.00021 0.00006 -0.00319 -0.00307 2.08579 A16 2.09171 -0.00002 0.00002 -0.00119 -0.00116 2.09055 A17 2.09245 0.00017 -0.00008 0.00365 0.00357 2.09602 A18 2.09901 -0.00015 0.00005 -0.00247 -0.00242 2.09660 A19 1.94071 -0.00025 0.00039 -0.01138 -0.01094 1.92977 A20 1.88172 0.00054 -0.00009 0.00740 0.00729 1.88901 A21 1.65806 0.00077 0.00046 0.00846 0.00861 1.66666 A22 2.08735 -0.00082 0.00094 -0.01468 -0.01410 2.07325 A23 2.01859 -0.00016 0.00028 -0.00086 -0.00128 2.01731 A24 1.92803 0.00043 0.00034 0.00044 0.00088 1.92891 A25 1.94712 -0.00010 -0.00022 0.00086 0.00084 1.94795 A26 1.86404 0.00010 -0.00058 0.00539 0.00509 1.86913 A27 1.78813 -0.00016 0.00020 -0.00748 -0.00712 1.78101 A28 1.91065 -0.00014 -0.00005 0.00149 0.00140 1.91205 A29 1.93107 0.00034 -0.00046 0.01293 0.01217 1.94324 A30 1.92350 -0.00014 0.00031 -0.00404 -0.00363 1.91986 A31 1.95735 -0.00028 0.00015 -0.00471 -0.00450 1.95285 A32 1.88224 -0.00031 0.00005 -0.00424 -0.00414 1.87809 A33 1.91720 0.00005 -0.00006 -0.00108 -0.00098 1.91621 A34 1.84940 0.00032 0.00003 0.00047 0.00044 1.84985 D1 0.00627 0.00000 0.00004 -0.00238 -0.00233 0.00394 D2 -3.13328 0.00002 0.00006 -0.00089 -0.00081 -3.13409 D3 -3.13932 -0.00003 -0.00001 -0.00193 -0.00194 -3.14126 D4 0.00432 0.00000 0.00002 -0.00045 -0.00042 0.00390 D5 -0.00077 0.00002 -0.00004 0.00398 0.00394 0.00317 D6 3.13563 0.00000 -0.00005 0.00275 0.00268 3.13831 D7 -3.13838 0.00005 0.00000 0.00355 0.00356 -3.13482 D8 -0.00198 0.00002 -0.00001 0.00232 0.00231 0.00033 D9 -0.00337 -0.00002 0.00001 -0.00270 -0.00271 -0.00608 D10 3.13949 0.00000 0.00038 -0.01099 -0.01055 3.12894 D11 3.13619 -0.00004 -0.00002 -0.00419 -0.00424 3.13195 D12 -0.00414 -0.00002 0.00035 -0.01248 -0.01208 -0.01622 D13 -0.00494 0.00002 -0.00005 0.00612 0.00607 0.00113 D14 -3.13391 0.00022 -0.00053 0.01979 0.01930 -3.11461 D15 3.13536 0.00000 -0.00042 0.01458 0.01413 -3.13369 D16 0.00640 0.00020 -0.00090 0.02824 0.02736 0.03375 D17 2.53942 0.00033 -0.00216 0.04179 0.03969 2.57911 D18 -1.66364 0.00007 -0.00219 0.04213 0.03991 -1.62373 D19 0.39218 0.00021 -0.00185 0.03710 0.03529 0.42747 D20 -0.60089 0.00035 -0.00179 0.03336 0.03168 -0.56921 D21 1.47924 0.00009 -0.00182 0.03370 0.03189 1.51113 D22 -2.74813 0.00023 -0.00148 0.02866 0.02728 -2.72085 D23 0.01048 0.00000 0.00005 -0.00456 -0.00450 0.00598 D24 -3.12838 0.00002 0.00004 -0.00469 -0.00464 -3.13302 D25 3.14034 -0.00019 0.00049 -0.01723 -0.01675 3.12359 D26 0.00148 -0.00018 0.00049 -0.01736 -0.01688 -0.01541 D27 0.04314 -0.00067 0.00535 -0.08861 -0.08336 -0.04022 D28 2.16262 -0.00033 0.00505 -0.08172 -0.07682 2.08579 D29 -1.99108 -0.00028 0.00506 -0.07892 -0.07385 -2.06493 D30 -3.08614 -0.00047 0.00488 -0.07529 -0.07047 3.12657 D31 -0.96667 -0.00013 0.00458 -0.06841 -0.06394 -1.03060 D32 1.16282 -0.00008 0.00459 -0.06561 -0.06096 1.10186 D33 -0.00764 -0.00003 0.00000 -0.00050 -0.00052 -0.00816 D34 3.13917 0.00000 0.00001 0.00071 0.00072 3.13988 D35 3.13122 -0.00004 0.00000 -0.00037 -0.00038 3.13084 D36 -0.00516 -0.00001 0.00002 0.00085 0.00086 -0.00430 D37 0.89098 0.00134 0.00391 -0.00701 -0.00307 0.88791 D38 -1.05163 0.00047 0.00369 -0.01617 -0.01219 -1.06383 D39 -1.00255 -0.00021 0.00010 -0.02834 -0.02824 -1.03079 D40 -3.10744 -0.00005 -0.00004 -0.02845 -0.02843 -3.13587 D41 1.16780 -0.00029 -0.00007 -0.02611 -0.02618 1.14162 D42 0.98994 -0.00005 0.00068 -0.03552 -0.03485 0.95509 D43 -1.11495 0.00011 0.00054 -0.03562 -0.03504 -1.14999 D44 -3.12290 -0.00013 0.00051 -0.03329 -0.03279 3.12750 D45 0.61195 -0.00007 -0.00661 0.07464 0.06788 0.67983 D46 -1.54152 -0.00059 -0.00678 0.07048 0.06365 -1.47787 D47 2.73381 -0.00040 -0.00659 0.07001 0.06326 2.79707 Item Value Threshold Converged? Maximum Force 0.002453 0.000450 NO RMS Force 0.000517 0.000300 NO Maximum Displacement 0.153265 0.001800 NO RMS Displacement 0.036355 0.001200 NO Predicted change in Energy=-1.268630D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.218713 0.722667 0.028523 2 6 0 -1.003990 0.378125 0.619782 3 6 0 0.045077 1.312426 0.700888 4 6 0 -0.134934 2.602134 0.173001 5 6 0 -1.362654 2.937454 -0.426777 6 6 0 -2.400226 2.008816 -0.495724 7 1 0 -3.024088 -0.007883 -0.028753 8 1 0 -0.864759 -0.624880 1.019704 9 1 0 -1.505231 3.933733 -0.845123 10 1 0 -3.346241 2.280148 -0.960736 11 8 0 2.788864 1.393171 -0.824330 12 16 0 2.754300 1.743760 0.595300 13 8 0 2.156737 3.310261 0.805523 14 6 0 0.927452 3.667220 0.174906 15 1 0 1.171273 3.976309 -0.864900 16 1 0 0.614364 4.556790 0.763788 17 6 0 1.320758 0.906291 1.355898 18 1 0 1.300974 1.183850 2.430147 19 1 0 1.468388 -0.188577 1.327050 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394220 0.000000 3 C 2.434057 1.407138 0.000000 4 C 2.809876 2.429215 1.405139 0.000000 5 C 2.417729 2.788206 2.427767 1.406936 0.000000 6 C 1.400700 2.419294 2.810044 2.435316 1.394158 7 H 1.088858 2.156478 3.419848 3.898731 3.404966 8 H 2.152096 1.088734 2.163931 3.415138 3.876910 9 H 3.403418 3.878084 3.415385 2.165050 1.089914 10 H 2.162336 3.406151 3.898527 3.420749 2.156798 11 O 5.123745 4.183481 3.140252 3.317357 4.447242 12 S 5.108300 3.998787 2.745376 3.043488 4.406684 13 O 5.142367 4.315335 2.908849 2.480582 3.747488 14 C 4.311633 3.840121 2.569105 1.504353 2.477735 15 H 4.782928 4.459033 3.288812 2.161428 2.773438 16 H 4.823633 4.483419 3.294533 2.175123 2.819272 17 C 3.784640 2.495050 1.490418 2.528669 3.808445 18 H 4.285870 3.039650 2.141062 3.027882 4.281595 19 H 4.013882 2.633254 2.161227 3.419143 4.567579 6 7 8 9 10 6 C 0.000000 7 H 2.162022 0.000000 8 H 3.404488 2.478437 0.000000 9 H 2.151372 4.302292 4.966763 0.000000 10 H 1.088485 2.491477 4.303380 2.477303 0.000000 11 O 5.235806 6.032106 4.563108 4.989403 6.200391 12 S 5.275389 6.070211 4.346052 5.001440 6.318668 13 O 4.914562 6.208627 4.965949 4.064893 5.870568 14 C 3.778028 5.400234 4.727349 2.651308 4.634448 15 H 4.094255 5.845851 5.372904 2.676915 4.826394 16 H 4.143223 5.890899 5.394720 2.733034 4.882978 17 C 4.299975 4.650877 2.689609 4.690001 5.388427 18 H 4.789590 5.115914 3.154561 5.115078 5.856326 19 H 4.808037 4.696083 2.393407 5.527583 5.874454 11 12 13 14 15 11 O 0.000000 12 S 1.462688 0.000000 13 O 2.594463 1.689734 0.000000 14 C 3.103970 2.685852 1.426969 0.000000 15 H 3.048090 3.102005 2.050628 1.111837 0.000000 16 H 4.154403 3.538482 1.983556 1.111819 1.816516 17 C 2.673159 1.826173 2.604005 3.028558 3.792005 18 H 3.584586 2.406724 2.809511 3.375316 4.321109 19 H 2.978929 2.433712 3.603842 4.060445 4.715845 16 17 18 19 16 H 0.000000 17 C 3.765068 0.000000 18 H 3.824253 1.109704 0.000000 19 H 4.854393 1.105152 1.768730 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 -2.915099 -0.864133 -0.147671 2 6 0 -1.686144 -1.437446 0.176106 3 6 0 -0.539739 -0.636607 0.332463 4 6 0 -0.637281 0.753539 0.152472 5 6 0 -1.881027 1.321060 -0.179921 6 6 0 -3.014102 0.521791 -0.324795 7 1 0 -3.796079 -1.493004 -0.266034 8 1 0 -1.612231 -2.515877 0.305972 9 1 0 -1.961040 2.397810 -0.328650 10 1 0 -3.971385 0.972308 -0.580616 11 8 0 2.008121 -0.394635 -1.487162 12 16 0 2.171188 -0.404342 -0.033625 13 8 0 1.773953 1.103075 0.618371 14 6 0 0.527541 1.699243 0.261605 15 1 0 0.685145 2.235924 -0.699288 16 1 0 0.380572 2.437138 1.080173 17 6 0 0.749920 -1.289905 0.694855 18 1 0 0.880933 -1.285900 1.796791 19 1 0 0.774084 -2.351699 0.389288 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0820198 0.7569360 0.6354508 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.8902829398 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Exercise 3 TS comp\SJ1815outerC=Cproductendo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999989 -0.003715 0.002745 -0.000610 Ang= -0.53 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.778290353323E-01 A.U. after 17 cycles NFock= 16 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 0.000341839 0.000541774 -0.000019106 2 6 -0.000645340 0.000061413 -0.000085327 3 6 0.001381059 -0.000245403 0.000332361 4 6 -0.001744182 0.000245067 -0.000661609 5 6 0.000041718 -0.000348058 0.000406593 6 6 0.000395085 -0.000440417 0.000206186 7 1 0.000077298 0.000091160 -0.000020661 8 1 -0.000048914 0.000045992 0.000015326 9 1 0.000025079 -0.000105267 0.000061782 10 1 0.000115224 -0.000044917 0.000107883 11 8 0.000088821 -0.000002091 0.000503974 12 16 -0.000779539 0.000330281 0.000610456 13 8 0.001406926 -0.000802026 -0.000433382 14 6 0.000117034 0.000398232 0.000240346 15 1 0.000043493 0.000082373 0.000096163 16 1 -0.000422910 0.000017311 -0.000357825 17 6 -0.000668295 0.000160842 -0.000232139 18 1 0.000048512 0.000058963 -0.000236433 19 1 0.000227093 -0.000045228 -0.000534587 ------------------------------------------------------------------- Cartesian Forces: Max 0.001744182 RMS 0.000474682 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001011114 RMS 0.000268572 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 18 19 DE= -1.62D-04 DEPred=-1.27D-04 R= 1.27D+00 TightC=F SS= 1.41D+00 RLast= 2.46D-01 DXNew= 1.6234D+00 7.3665D-01 Trust test= 1.27D+00 RLast= 2.46D-01 DXMaxT set to 9.65D-01 ITU= 1 0 0 -1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00037 0.00933 0.01507 0.01582 0.01799 Eigenvalues --- 0.01824 0.01947 0.01999 0.02060 0.02209 Eigenvalues --- 0.02366 0.04658 0.05339 0.06293 0.07301 Eigenvalues --- 0.07503 0.09950 0.11228 0.11398 0.12307 Eigenvalues --- 0.15081 0.15998 0.16001 0.16022 0.16205 Eigenvalues --- 0.19803 0.21474 0.22000 0.22656 0.23194 Eigenvalues --- 0.24476 0.25450 0.27980 0.34779 0.34815 Eigenvalues --- 0.34877 0.35085 0.35478 0.35582 0.35900 Eigenvalues --- 0.36302 0.36755 0.37403 0.40434 0.46987 Eigenvalues --- 0.49180 0.51727 0.56623 0.59627 0.69364 Eigenvalues --- 1.08473 En-DIIS/RFO-DIIS IScMMF= 0 using points: 19 18 RFO step: Lambda=-1.85787453D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.56746 -0.56746 Iteration 1 RMS(Cart)= 0.03764641 RMS(Int)= 0.00089751 Iteration 2 RMS(Cart)= 0.00106029 RMS(Int)= 0.00030135 Iteration 3 RMS(Cart)= 0.00000056 RMS(Int)= 0.00030135 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63469 -0.00058 0.00200 -0.00112 0.00096 2.63565 R2 2.64694 -0.00076 -0.00129 -0.00243 -0.00358 2.64336 R3 2.05764 -0.00012 0.00020 -0.00049 -0.00029 2.05735 R4 2.65910 0.00008 -0.00092 0.00078 -0.00020 2.65891 R5 2.05741 -0.00004 0.00010 -0.00008 0.00001 2.05742 R6 2.65533 0.00028 0.00111 0.00061 0.00146 2.65678 R7 2.81648 -0.00080 -0.00173 0.00030 -0.00130 2.81518 R8 2.65872 -0.00068 -0.00075 -0.00250 -0.00334 2.65538 R9 2.84282 0.00068 0.00251 0.00015 0.00241 2.84522 R10 2.63458 -0.00044 0.00231 -0.00120 0.00116 2.63574 R11 2.05964 -0.00012 0.00011 -0.00038 -0.00027 2.05937 R12 2.05694 -0.00016 0.00015 -0.00061 -0.00045 2.05648 R13 2.76408 -0.00049 0.00089 -0.00023 0.00067 2.76475 R14 3.19313 -0.00065 0.00685 0.00087 0.00783 3.20096 R15 3.45097 -0.00057 -0.00079 -0.00387 -0.00446 3.44651 R16 2.69658 0.00101 0.00093 0.00143 0.00221 2.69879 R17 2.10107 -0.00006 -0.00075 -0.00030 -0.00105 2.10002 R18 2.10103 -0.00006 -0.00103 0.00030 -0.00074 2.10030 R19 2.09704 -0.00021 0.00088 -0.00025 0.00063 2.09767 R20 2.08844 0.00009 0.00072 0.00055 0.00127 2.08971 A1 2.09271 0.00014 -0.00044 0.00044 0.00005 2.09276 A2 2.09547 -0.00004 -0.00151 -0.00010 -0.00163 2.09384 A3 2.09500 -0.00010 0.00195 -0.00034 0.00158 2.09659 A4 2.10588 -0.00004 0.00102 0.00021 0.00107 2.10695 A5 2.08847 -0.00001 -0.00206 -0.00051 -0.00249 2.08598 A6 2.08883 0.00005 0.00103 0.00031 0.00142 2.09025 A7 2.08549 -0.00029 -0.00049 -0.00201 -0.00244 2.08304 A8 2.07432 -0.00009 -0.00333 -0.00183 -0.00452 2.06980 A9 2.12336 0.00038 0.00380 0.00381 0.00687 2.13023 A10 2.08369 0.00004 -0.00034 0.00134 0.00123 2.08492 A11 2.16385 -0.00051 0.00098 -0.00187 -0.00204 2.16180 A12 2.03538 0.00047 -0.00076 0.00049 0.00059 2.03597 A13 2.10803 -0.00001 0.00091 -0.00032 0.00038 2.10840 A14 2.08937 -0.00001 0.00084 0.00013 0.00107 2.09044 A15 2.08579 0.00002 -0.00174 0.00019 -0.00145 2.08434 A16 2.09055 0.00016 -0.00066 0.00035 -0.00029 2.09025 A17 2.09602 -0.00010 0.00203 -0.00017 0.00185 2.09787 A18 2.09660 -0.00006 -0.00137 -0.00017 -0.00155 2.09505 A19 1.92977 -0.00003 -0.00621 -0.00180 -0.00784 1.92193 A20 1.88901 -0.00021 0.00414 -0.00284 0.00119 1.89020 A21 1.66666 0.00018 0.00488 0.00045 0.00463 1.67130 A22 2.07325 0.00013 -0.00800 -0.00294 -0.01197 2.06128 A23 2.01731 -0.00010 -0.00072 -0.00268 -0.00490 2.01241 A24 1.92891 0.00005 0.00050 -0.00266 -0.00189 1.92702 A25 1.94795 -0.00023 0.00047 -0.00053 0.00035 1.94830 A26 1.86913 0.00003 0.00289 0.00258 0.00596 1.87509 A27 1.78101 0.00038 -0.00404 0.00494 0.00134 1.78235 A28 1.91205 -0.00011 0.00079 -0.00103 -0.00033 1.91172 A29 1.94324 0.00037 0.00690 0.00673 0.01310 1.95634 A30 1.91986 -0.00015 -0.00206 -0.00133 -0.00324 1.91663 A31 1.95285 0.00003 -0.00255 -0.00091 -0.00331 1.94954 A32 1.87809 -0.00022 -0.00235 -0.00238 -0.00469 1.87340 A33 1.91621 -0.00031 -0.00056 -0.00420 -0.00448 1.91173 A34 1.84985 0.00026 0.00025 0.00173 0.00190 1.85175 D1 0.00394 0.00000 -0.00132 -0.00054 -0.00183 0.00211 D2 -3.13409 -0.00003 -0.00046 -0.00295 -0.00339 -3.13748 D3 -3.14126 0.00000 -0.00110 0.00054 -0.00054 3.14138 D4 0.00390 -0.00003 -0.00024 -0.00188 -0.00211 0.00179 D5 0.00317 0.00000 0.00224 -0.00016 0.00209 0.00526 D6 3.13831 0.00002 0.00152 0.00230 0.00381 -3.14106 D7 -3.13482 -0.00001 0.00202 -0.00123 0.00081 -3.13401 D8 0.00033 0.00002 0.00131 0.00123 0.00253 0.00286 D9 -0.00608 0.00001 -0.00154 0.00000 -0.00159 -0.00766 D10 3.12894 -0.00005 -0.00599 -0.00480 -0.01075 3.11819 D11 3.13195 0.00004 -0.00240 0.00241 -0.00003 3.13193 D12 -0.01622 -0.00002 -0.00685 -0.00239 -0.00919 -0.02541 D13 0.00113 0.00000 0.00344 0.00123 0.00470 0.00583 D14 -3.11461 0.00003 0.01095 0.00287 0.01391 -3.10070 D15 -3.13369 0.00006 0.00802 0.00619 0.01423 -3.11946 D16 0.03375 0.00009 0.01552 0.00783 0.02344 0.05719 D17 2.57911 0.00019 0.02252 0.02164 0.04437 2.62348 D18 -1.62373 0.00005 0.02265 0.02209 0.04472 -1.57901 D19 0.42747 0.00030 0.02003 0.02282 0.04297 0.47044 D20 -0.56921 0.00013 0.01798 0.01671 0.03491 -0.53430 D21 1.51113 0.00000 0.01810 0.01715 0.03527 1.54640 D22 -2.72085 0.00024 0.01548 0.01789 0.03351 -2.68734 D23 0.00598 -0.00001 -0.00255 -0.00195 -0.00450 0.00149 D24 -3.13302 0.00000 -0.00263 -0.00173 -0.00434 -3.13736 D25 3.12359 -0.00005 -0.00950 -0.00351 -0.01309 3.11050 D26 -0.01541 -0.00004 -0.00958 -0.00329 -0.01294 -0.02835 D27 -0.04022 -0.00009 -0.04730 -0.03469 -0.08201 -0.12223 D28 2.08579 -0.00009 -0.04359 -0.03536 -0.07919 2.00660 D29 -2.06493 -0.00035 -0.04190 -0.03891 -0.08071 -2.14564 D30 3.12657 -0.00006 -0.03999 -0.03310 -0.07305 3.05352 D31 -1.03060 -0.00006 -0.03628 -0.03377 -0.07023 -1.10083 D32 1.10186 -0.00032 -0.03459 -0.03733 -0.07175 1.03012 D33 -0.00816 0.00001 -0.00030 0.00141 0.00108 -0.00708 D34 3.13988 -0.00001 0.00041 -0.00105 -0.00065 3.13923 D35 3.13084 0.00000 -0.00021 0.00119 0.00094 3.13178 D36 -0.00430 -0.00002 0.00049 -0.00127 -0.00080 -0.00510 D37 0.88791 0.00023 -0.00174 -0.01170 -0.01331 0.87460 D38 -1.06383 0.00039 -0.00692 -0.00832 -0.01466 -1.07848 D39 -1.03079 -0.00019 -0.01603 -0.01430 -0.03032 -1.06110 D40 -3.13587 -0.00008 -0.01613 -0.01518 -0.03117 3.11615 D41 1.14162 -0.00011 -0.01486 -0.01375 -0.02858 1.11304 D42 0.95509 -0.00020 -0.01977 -0.01679 -0.03664 0.91845 D43 -1.14999 -0.00009 -0.01988 -0.01766 -0.03749 -1.18747 D44 3.12750 -0.00012 -0.01860 -0.01624 -0.03490 3.09260 D45 0.67983 -0.00017 0.03852 0.03290 0.07114 0.75097 D46 -1.47787 -0.00019 0.03612 0.03621 0.07235 -1.40552 D47 2.79707 -0.00025 0.03590 0.03421 0.06985 2.86692 Item Value Threshold Converged? Maximum Force 0.001011 0.000450 NO RMS Force 0.000269 0.000300 YES Maximum Displacement 0.163940 0.001800 NO RMS Displacement 0.037577 0.001200 NO Predicted change in Energy=-5.621834D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.226116 0.726873 0.036668 2 6 0 -1.005315 0.377839 0.613805 3 6 0 0.046327 1.309519 0.689733 4 6 0 -0.138933 2.601824 0.167995 5 6 0 -1.372184 2.942161 -0.413175 6 6 0 -2.412169 2.014880 -0.476242 7 1 0 -3.031502 -0.003795 -0.015837 8 1 0 -0.866090 -0.627608 1.007571 9 1 0 -1.520067 3.941154 -0.822743 10 1 0 -3.362913 2.292477 -0.927132 11 8 0 2.853592 1.438237 -0.777133 12 16 0 2.762696 1.766140 0.645791 13 8 0 2.132983 3.325924 0.845179 14 6 0 0.931559 3.660411 0.149282 15 1 0 1.211253 3.910280 -0.896797 16 1 0 0.605168 4.582487 0.677035 17 6 0 1.319611 0.895695 1.343021 18 1 0 1.281354 1.133893 2.426525 19 1 0 1.478094 -0.196576 1.274622 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394728 0.000000 3 C 2.435153 1.407034 0.000000 4 C 2.808740 2.428059 1.405910 0.000000 5 C 2.416414 2.786580 2.427777 1.405168 0.000000 6 C 1.398805 2.418128 2.810913 2.434573 1.394774 7 H 1.088705 2.155812 3.419891 3.897434 3.404389 8 H 2.151032 1.088741 2.164714 3.415095 3.875293 9 H 3.401278 3.876319 3.415651 2.164000 1.089771 10 H 2.161558 3.405671 3.899151 3.418925 2.156211 11 O 5.193432 4.236780 3.170015 3.346999 4.500159 12 S 5.132187 4.015757 2.754830 3.057140 4.427377 13 O 5.139115 4.312036 2.905888 2.478811 3.743919 14 C 4.311524 3.839602 2.569517 1.505626 2.477796 15 H 4.777127 4.435451 3.261608 2.160750 2.800945 16 H 4.826178 4.502968 3.320359 2.176197 2.790904 17 C 3.782491 2.491026 1.489727 2.533557 3.810251 18 H 4.263734 3.014371 2.138360 3.045159 4.286607 19 H 4.013285 2.633239 2.158790 3.416202 4.563377 6 7 8 9 10 6 C 0.000000 7 H 2.161156 0.000000 8 H 3.402176 2.474977 0.000000 9 H 2.150916 4.300948 4.965009 0.000000 10 H 1.088245 2.492620 4.301638 2.474897 0.000000 11 O 5.305778 6.106828 4.613991 5.039401 6.276716 12 S 5.300948 6.094517 4.362224 5.022881 6.346196 13 O 4.911558 6.204859 4.965000 4.062665 5.866343 14 C 3.778832 5.399955 4.728140 2.652191 4.633833 15 H 4.110789 5.839267 5.341759 2.732498 4.851928 16 H 4.126375 5.894015 5.423923 2.679041 4.854191 17 C 4.299823 4.646263 2.685195 4.693519 5.388008 18 H 4.779572 5.085292 3.118948 5.127028 5.844532 19 H 4.805227 4.694561 2.398396 5.523469 5.871836 11 12 13 14 15 11 O 0.000000 12 S 1.463042 0.000000 13 O 2.591242 1.693877 0.000000 14 C 3.080668 2.681016 1.428137 0.000000 15 H 2.970285 3.063313 2.055612 1.111281 0.000000 16 H 4.129930 3.547917 1.985307 1.111430 1.815530 17 C 2.672545 1.823814 2.610638 3.036322 3.757159 18 H 3.581617 2.401067 2.833889 3.419282 4.331017 19 H 2.962145 2.428556 3.608505 4.054805 4.653228 16 17 18 19 16 H 0.000000 17 C 3.813975 0.000000 18 H 3.925652 1.110038 0.000000 19 H 4.894747 1.105826 1.770801 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 -2.927469 -0.863592 -0.146905 2 6 0 -1.693744 -1.440334 0.154029 3 6 0 -0.544730 -0.642244 0.304235 4 6 0 -0.646439 0.750189 0.138802 5 6 0 -1.893873 1.320523 -0.166362 6 6 0 -3.029410 0.522531 -0.304778 7 1 0 -3.808652 -1.492767 -0.260633 8 1 0 -1.620868 -2.520237 0.271741 9 1 0 -1.977830 2.398855 -0.299599 10 1 0 -3.989751 0.977617 -0.539124 11 8 0 2.071261 -0.365736 -1.464701 12 16 0 2.181905 -0.401127 -0.006278 13 8 0 1.754056 1.101944 0.647130 14 6 0 0.524141 1.693093 0.225908 15 1 0 0.706708 2.176170 -0.758090 16 1 0 0.363877 2.474756 0.999597 17 6 0 0.742516 -1.304744 0.655488 18 1 0 0.856072 -1.345172 1.758962 19 1 0 0.771477 -2.353376 0.305653 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1019930 0.7508499 0.6294043 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.6692290679 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Exercise 3 TS comp\SJ1815outerC=Cproductendo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 -0.003304 0.002569 -0.000983 Ang= -0.49 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) = -0.778993519332E-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 0.000478856 -0.000454810 0.000345402 2 6 -0.000589866 0.000022873 0.000042620 3 6 0.000305853 -0.000013712 0.000107145 4 6 0.000121614 0.000004169 -0.000358077 5 6 -0.000629818 -0.000110683 -0.000056213 6 6 0.000186242 0.000600409 -0.000105112 7 1 -0.000071886 0.000039774 -0.000064930 8 1 0.000107280 0.000051917 0.000037149 9 1 0.000075382 0.000021468 -0.000005731 10 1 -0.000056804 -0.000089743 0.000000184 11 8 -0.000033420 -0.000082454 0.000440938 12 16 -0.000760730 0.001620118 0.000306372 13 8 0.000486389 -0.001400431 -0.000970642 14 6 0.000308316 -0.000207159 0.001017004 15 1 0.000150807 0.000109886 -0.000120830 16 1 -0.000081546 0.000006697 -0.000190617 17 6 -0.000069156 0.000056425 0.000012780 18 1 -0.000095910 -0.000110377 -0.000061035 19 1 0.000168396 -0.000064368 -0.000376406 ------------------------------------------------------------------- Cartesian Forces: Max 0.001620118 RMS 0.000421527 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001610667 RMS 0.000213199 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 17 18 19 20 DE= -7.03D-05 DEPred=-5.62D-05 R= 1.25D+00 TightC=F SS= 1.41D+00 RLast= 2.63D-01 DXNew= 1.6234D+00 7.8761D-01 Trust test= 1.25D+00 RLast= 2.63D-01 DXMaxT set to 9.65D-01 ITU= 1 1 0 0 -1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00084 0.01103 0.01550 0.01584 0.01807 Eigenvalues --- 0.01825 0.01997 0.02046 0.02059 0.02243 Eigenvalues --- 0.02371 0.04861 0.05312 0.06330 0.07362 Eigenvalues --- 0.07568 0.09992 0.11280 0.11483 0.12272 Eigenvalues --- 0.15270 0.16001 0.16002 0.16022 0.16341 Eigenvalues --- 0.19610 0.21385 0.22000 0.22688 0.23253 Eigenvalues --- 0.24530 0.25516 0.29148 0.34778 0.34817 Eigenvalues --- 0.34879 0.35089 0.35507 0.35569 0.36032 Eigenvalues --- 0.36289 0.36763 0.37396 0.40520 0.47790 Eigenvalues --- 0.51260 0.52040 0.58696 0.65128 0.71087 Eigenvalues --- 1.08530 En-DIIS/RFO-DIIS IScMMF= 0 using points: 20 19 18 RFO step: Lambda=-8.86222936D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.25875 -0.14538 -0.11337 Iteration 1 RMS(Cart)= 0.01694233 RMS(Int)= 0.00021571 Iteration 2 RMS(Cart)= 0.00019962 RMS(Int)= 0.00014703 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00014703 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63565 -0.00035 0.00065 -0.00066 0.00003 2.63568 R2 2.64336 0.00042 -0.00119 0.00072 -0.00040 2.64296 R3 2.05735 0.00003 -0.00004 0.00008 0.00005 2.05740 R4 2.65891 0.00007 -0.00023 -0.00001 -0.00027 2.65864 R5 2.05742 -0.00002 0.00002 -0.00008 -0.00005 2.05737 R6 2.65678 0.00006 0.00060 0.00063 0.00110 2.65789 R7 2.81518 -0.00018 -0.00068 -0.00050 -0.00113 2.81405 R8 2.65538 0.00032 -0.00102 0.00070 -0.00036 2.65503 R9 2.84522 0.00012 0.00112 0.00011 0.00113 2.84635 R10 2.63574 -0.00024 0.00076 -0.00038 0.00041 2.63615 R11 2.05937 0.00001 -0.00005 0.00000 -0.00005 2.05932 R12 2.05648 0.00003 -0.00009 0.00005 -0.00003 2.05645 R13 2.76475 -0.00041 0.00035 -0.00046 -0.00010 2.76464 R14 3.20096 -0.00161 0.00339 -0.00271 0.00074 3.20170 R15 3.44651 -0.00020 -0.00131 -0.00017 -0.00140 3.44511 R16 2.69879 -0.00039 0.00076 -0.00197 -0.00127 2.69752 R17 2.10002 0.00018 -0.00042 0.00041 -0.00001 2.10001 R18 2.10030 -0.00006 -0.00040 -0.00016 -0.00056 2.09974 R19 2.09767 -0.00008 0.00034 -0.00030 0.00004 2.09771 R20 2.08971 0.00011 0.00047 0.00033 0.00080 2.09051 A1 2.09276 0.00007 -0.00007 0.00024 0.00019 2.09295 A2 2.09384 0.00007 -0.00072 0.00049 -0.00025 2.09359 A3 2.09659 -0.00013 0.00080 -0.00073 0.00005 2.09664 A4 2.10695 -0.00003 0.00048 0.00009 0.00049 2.10744 A5 2.08598 0.00014 -0.00105 0.00074 -0.00028 2.08571 A6 2.09025 -0.00011 0.00057 -0.00083 -0.00021 2.09004 A7 2.08304 0.00005 -0.00073 -0.00018 -0.00087 2.08217 A8 2.06980 0.00003 -0.00183 -0.00114 -0.00266 2.06714 A9 2.13023 -0.00008 0.00254 0.00132 0.00347 2.13370 A10 2.08492 -0.00001 0.00025 0.00011 0.00047 2.08538 A11 2.16180 -0.00028 -0.00033 -0.00067 -0.00156 2.16024 A12 2.03597 0.00029 0.00000 0.00058 0.00099 2.03696 A13 2.10840 -0.00010 0.00028 -0.00027 -0.00010 2.10831 A14 2.09044 -0.00003 0.00044 -0.00031 0.00018 2.09062 A15 2.08434 0.00012 -0.00072 0.00059 -0.00008 2.08426 A16 2.09025 0.00002 -0.00021 0.00002 -0.00018 2.09008 A17 2.09787 -0.00012 0.00088 -0.00065 0.00023 2.09810 A18 2.09505 0.00009 -0.00067 0.00063 -0.00005 2.09499 A19 1.92193 0.00002 -0.00327 0.00123 -0.00194 1.91998 A20 1.89020 -0.00029 0.00113 -0.00247 -0.00138 1.88882 A21 1.67130 0.00023 0.00217 0.00338 0.00519 1.67649 A22 2.06128 0.00026 -0.00470 0.00299 -0.00219 2.05910 A23 2.01241 0.00014 -0.00141 0.00133 -0.00079 2.01162 A24 1.92702 0.00002 -0.00039 0.00004 -0.00022 1.92680 A25 1.94830 -0.00002 0.00019 -0.00063 -0.00025 1.94805 A26 1.87509 -0.00019 0.00212 -0.00102 0.00133 1.87642 A27 1.78235 0.00012 -0.00046 0.00126 0.00101 1.78336 A28 1.91172 -0.00008 0.00007 -0.00103 -0.00100 1.91071 A29 1.95634 0.00005 0.00477 0.00186 0.00632 1.96266 A30 1.91663 -0.00012 -0.00125 -0.00076 -0.00193 1.91470 A31 1.94954 0.00008 -0.00137 -0.00124 -0.00252 1.94702 A32 1.87340 0.00001 -0.00168 0.00079 -0.00086 1.87255 A33 1.91173 -0.00011 -0.00127 -0.00182 -0.00293 1.90880 A34 1.85175 0.00010 0.00054 0.00121 0.00171 1.85345 D1 0.00211 -0.00001 -0.00074 -0.00039 -0.00111 0.00101 D2 -3.13748 -0.00003 -0.00097 -0.00023 -0.00119 -3.13867 D3 3.14138 -0.00001 -0.00036 -0.00067 -0.00102 3.14036 D4 0.00179 -0.00002 -0.00059 -0.00051 -0.00110 0.00069 D5 0.00526 0.00002 0.00099 -0.00002 0.00097 0.00623 D6 -3.14106 0.00000 0.00129 -0.00034 0.00095 -3.14011 D7 -3.13401 0.00001 0.00061 0.00026 0.00088 -3.13313 D8 0.00286 0.00000 0.00092 -0.00005 0.00086 0.00372 D9 -0.00766 -0.00001 -0.00072 0.00066 -0.00008 -0.00775 D10 3.11819 -0.00005 -0.00398 0.00025 -0.00371 3.11448 D11 3.13193 0.00001 -0.00049 0.00050 0.00000 3.13192 D12 -0.02541 -0.00004 -0.00375 0.00009 -0.00363 -0.02904 D13 0.00583 0.00003 0.00190 -0.00052 0.00140 0.00723 D14 -3.10070 0.00001 0.00579 -0.00106 0.00476 -3.09594 D15 -3.11946 0.00007 0.00528 -0.00007 0.00523 -3.11423 D16 0.05719 0.00006 0.00917 -0.00061 0.00859 0.06579 D17 2.62348 0.00021 0.01598 0.00657 0.02264 2.64612 D18 -1.57901 0.00017 0.01610 0.00825 0.02433 -1.55468 D19 0.47044 0.00026 0.01512 0.00850 0.02368 0.49412 D20 -0.53430 0.00017 0.01262 0.00613 0.01886 -0.51544 D21 1.54640 0.00012 0.01274 0.00781 0.02055 1.56695 D22 -2.68734 0.00022 0.01176 0.00806 0.01990 -2.66744 D23 0.00149 -0.00002 -0.00167 0.00011 -0.00156 -0.00007 D24 -3.13736 0.00000 -0.00165 0.00085 -0.00079 -3.13815 D25 3.11050 -0.00002 -0.00529 0.00059 -0.00474 3.10577 D26 -0.02835 0.00001 -0.00526 0.00133 -0.00397 -0.03231 D27 -0.12223 0.00011 -0.03067 -0.00067 -0.03134 -0.15356 D28 2.00660 -0.00002 -0.02920 -0.00101 -0.03032 1.97628 D29 -2.14564 -0.00012 -0.02925 -0.00273 -0.03193 -2.17757 D30 3.05352 0.00011 -0.02689 -0.00118 -0.02805 3.02547 D31 -1.10083 -0.00002 -0.02542 -0.00153 -0.02704 -1.12787 D32 1.03012 -0.00012 -0.02547 -0.00325 -0.02865 1.00147 D33 -0.00708 0.00000 0.00022 0.00016 0.00037 -0.00671 D34 3.13923 0.00002 -0.00009 0.00048 0.00039 3.13962 D35 3.13178 -0.00002 0.00020 -0.00058 -0.00040 3.13138 D36 -0.00510 -0.00001 -0.00011 -0.00026 -0.00038 -0.00547 D37 0.87460 -0.00001 -0.00379 0.00660 0.00288 0.87748 D38 -1.07848 0.00020 -0.00517 0.00752 0.00264 -1.07584 D39 -1.06110 -0.00018 -0.01105 -0.01081 -0.02185 -1.08295 D40 3.11615 -0.00006 -0.01129 -0.01151 -0.02273 3.09343 D41 1.11304 -0.00013 -0.01036 -0.01244 -0.02279 1.09026 D42 0.91845 -0.00014 -0.01343 -0.00873 -0.02221 0.89624 D43 -1.18747 -0.00002 -0.01367 -0.00944 -0.02309 -1.21056 D44 3.09260 -0.00009 -0.01275 -0.01036 -0.02315 3.06945 D45 0.75097 -0.00015 0.02610 -0.00341 0.02256 0.77353 D46 -1.40552 -0.00012 0.02594 -0.00360 0.02236 -1.38316 D47 2.86692 -0.00002 0.02525 -0.00261 0.02252 2.88944 Item Value Threshold Converged? Maximum Force 0.001611 0.000450 NO RMS Force 0.000213 0.000300 YES Maximum Displacement 0.067951 0.001800 NO RMS Displacement 0.016931 0.001200 NO Predicted change in Energy=-2.062234D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.229488 0.728816 0.041565 2 6 0 -1.006100 0.378427 0.612405 3 6 0 0.046641 1.308927 0.684819 4 6 0 -0.141021 2.602376 0.165211 5 6 0 -1.377196 2.944636 -0.408112 6 6 0 -2.418020 2.017735 -0.467559 7 1 0 -3.035019 -0.001880 -0.008788 8 1 0 -0.865799 -0.627624 1.004162 9 1 0 -1.526864 3.944397 -0.815086 10 1 0 -3.371037 2.296693 -0.912733 11 8 0 2.887141 1.453107 -0.750899 12 16 0 2.765976 1.777699 0.670470 13 8 0 2.123309 3.334225 0.856870 14 6 0 0.933208 3.657842 0.138127 15 1 0 1.226565 3.885113 -0.909357 16 1 0 0.602238 4.591715 0.641077 17 6 0 1.318838 0.891111 1.336316 18 1 0 1.271037 1.107639 2.424001 19 1 0 1.482941 -0.199138 1.245679 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394744 0.000000 3 C 2.435379 1.406889 0.000000 4 C 2.808418 2.427816 1.406493 0.000000 5 C 2.416293 2.786502 2.428447 1.404980 0.000000 6 C 1.398593 2.418092 2.811573 2.434528 1.394990 7 H 1.088729 2.155696 3.419932 3.897134 3.404379 8 H 2.150854 1.088713 2.164429 3.414973 3.875189 9 H 3.401102 3.876217 3.416334 2.163923 1.089747 10 H 2.161494 3.405689 3.899792 3.418831 2.156357 11 O 5.228049 4.262730 3.185987 3.365983 4.530644 12 S 5.142990 4.023666 2.759481 3.063660 4.437449 13 O 5.138067 4.311578 2.905854 2.478142 3.742392 14 C 4.311748 3.839325 2.569489 1.506224 2.478912 15 H 4.776062 4.426894 3.251207 2.161110 2.813416 16 H 4.827016 4.509919 3.329760 2.176316 2.780616 17 C 3.780654 2.488419 1.489129 2.535963 3.811640 18 H 4.251257 2.999830 2.136449 3.054551 4.290520 19 H 4.011624 2.632479 2.156799 3.413671 4.560562 6 7 8 9 10 6 C 0.000000 7 H 2.161019 0.000000 8 H 3.401952 2.474498 0.000000 9 H 2.151037 4.300901 4.964881 0.000000 10 H 1.088227 2.492682 4.301434 2.474962 0.000000 11 O 5.342642 6.143265 4.636188 5.068934 6.316853 12 S 5.312866 6.105722 4.368835 5.032885 6.359153 13 O 4.910289 6.203815 4.965149 4.060974 5.864794 14 C 3.779886 5.400183 4.727754 2.653805 4.635036 15 H 4.118894 5.837879 5.329571 2.755680 4.864261 16 H 4.120244 5.895175 5.434010 2.659419 4.844416 17 C 4.299693 4.643577 2.681328 4.695648 5.387839 18 H 4.774781 5.068689 3.097280 5.134893 5.839220 19 H 4.802834 4.693034 2.399690 5.520377 5.869329 11 12 13 14 15 11 O 0.000000 12 S 1.462987 0.000000 13 O 2.589781 1.694267 0.000000 14 C 3.077187 2.679061 1.427467 0.000000 15 H 2.949114 3.050710 2.056011 1.111275 0.000000 16 H 4.124226 3.549833 1.985322 1.111133 1.814639 17 C 2.670559 1.823074 2.616458 3.039600 3.743742 18 H 3.579265 2.399729 2.853061 3.441349 4.339080 19 H 2.947545 2.425887 3.611911 4.050331 4.625042 16 17 18 19 16 H 0.000000 17 C 3.832929 0.000000 18 H 3.970504 1.110058 0.000000 19 H 4.908509 1.106249 1.772290 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 -2.932916 -0.864529 -0.145591 2 6 0 -1.697013 -1.441664 0.145557 3 6 0 -0.547284 -0.644109 0.291725 4 6 0 -0.651354 0.749386 0.131838 5 6 0 -1.901060 1.320302 -0.161858 6 6 0 -3.037114 0.522002 -0.296384 7 1 0 -3.814120 -1.494113 -0.257099 8 1 0 -1.623108 -2.521946 0.258814 9 1 0 -1.986683 2.399105 -0.289925 10 1 0 -3.999278 0.977505 -0.522207 11 8 0 2.104080 -0.359492 -1.451771 12 16 0 2.186573 -0.398194 0.008375 13 8 0 1.744960 1.104717 0.653956 14 6 0 0.521652 1.691039 0.209652 15 1 0 0.713491 2.153573 -0.782413 16 1 0 0.356403 2.489199 0.964801 17 6 0 0.738837 -1.310502 0.637146 18 1 0 0.842802 -1.374301 1.740481 19 1 0 0.770500 -2.351280 0.263560 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1110518 0.7478652 0.6262418 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.5379611398 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Exercise 3 TS comp\SJ1815outerC=Cproductendo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000758 0.001282 -0.000544 Ang= -0.18 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.779282355819E-01 A.U. after 15 cycles NFock= 14 Conv=0.82D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000374527 -0.000501378 0.000306620 2 6 -0.000685847 -0.000056601 0.000024386 3 6 -0.000243077 0.000650979 -0.000213056 4 6 0.000711120 -0.000320195 -0.000267421 5 6 -0.000547887 -0.000206586 -0.000080164 6 6 0.000255633 0.000701116 -0.000111765 7 1 -0.000085608 0.000046921 -0.000050296 8 1 0.000086178 0.000002132 0.000042260 9 1 0.000080367 0.000032273 0.000011828 10 1 -0.000060506 -0.000085654 0.000001019 11 8 -0.000062493 -0.000110164 0.000208942 12 16 -0.000602152 0.001854200 0.000300228 13 8 0.000537974 -0.001741609 -0.000659241 14 6 -0.000239169 -0.000257960 0.000788027 15 1 0.000081833 0.000069949 -0.000211422 16 1 -0.000018141 0.000109056 -0.000057329 17 6 0.000281534 0.000087130 0.000164911 18 1 -0.000059650 -0.000204600 0.000033654 19 1 0.000195364 -0.000069008 -0.000231180 ------------------------------------------------------------------- Cartesian Forces: Max 0.001854200 RMS 0.000457062 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001771553 RMS 0.000221377 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 Swapping is turned off. Update second derivatives using D2CorX and points 17 19 20 21 DE= -2.89D-05 DEPred=-2.06D-05 R= 1.40D+00 TightC=F SS= 1.41D+00 RLast= 1.14D-01 DXNew= 1.6234D+00 3.4266D-01 Trust test= 1.40D+00 RLast= 1.14D-01 DXMaxT set to 9.65D-01 ITU= 1 1 1 0 0 -1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 0 Eigenvalues --- 0.00079 0.00718 0.01515 0.01579 0.01803 Eigenvalues --- 0.01821 0.01998 0.02051 0.02073 0.02279 Eigenvalues --- 0.02373 0.04993 0.05276 0.06357 0.07254 Eigenvalues --- 0.07557 0.10004 0.11248 0.11532 0.12251 Eigenvalues --- 0.14809 0.15995 0.16002 0.16024 0.16055 Eigenvalues --- 0.19555 0.21365 0.22001 0.22667 0.23115 Eigenvalues --- 0.24510 0.25868 0.28914 0.34770 0.34815 Eigenvalues --- 0.34878 0.35086 0.35432 0.35546 0.36141 Eigenvalues --- 0.36393 0.36706 0.37380 0.40631 0.47310 Eigenvalues --- 0.51174 0.51992 0.58532 0.68612 0.69144 Eigenvalues --- 1.08399 En-DIIS/RFO-DIIS IScMMF= 0 using points: 21 20 19 18 RFO step: Lambda=-8.93957240D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.43365 -1.35236 -0.27240 0.19111 Iteration 1 RMS(Cart)= 0.02486915 RMS(Int)= 0.00034687 Iteration 2 RMS(Cart)= 0.00042949 RMS(Int)= 0.00003955 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00003955 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63568 -0.00028 -0.00055 -0.00022 -0.00077 2.63491 R2 2.64296 0.00042 -0.00043 0.00031 -0.00012 2.64284 R3 2.05740 0.00003 -0.00002 0.00015 0.00012 2.05752 R4 2.65864 0.00033 -0.00010 0.00130 0.00120 2.65983 R5 2.05737 0.00002 -0.00011 0.00020 0.00009 2.05746 R6 2.65789 -0.00040 0.00132 -0.00155 -0.00022 2.65766 R7 2.81405 0.00039 -0.00114 0.00031 -0.00090 2.81314 R8 2.65503 0.00023 -0.00053 -0.00009 -0.00062 2.65441 R9 2.84635 -0.00029 0.00097 -0.00115 -0.00011 2.84624 R10 2.63615 -0.00032 -0.00010 -0.00040 -0.00049 2.63566 R11 2.05932 0.00001 -0.00013 -0.00003 -0.00016 2.05916 R12 2.05645 0.00003 -0.00014 0.00008 -0.00006 2.05639 R13 2.76464 -0.00018 -0.00040 0.00008 -0.00032 2.76432 R14 3.20170 -0.00177 -0.00062 -0.00337 -0.00397 3.19773 R15 3.44511 -0.00007 -0.00210 0.00028 -0.00190 3.44321 R16 2.69752 -0.00020 -0.00195 0.00185 -0.00004 2.69748 R17 2.10001 0.00024 0.00015 0.00026 0.00041 2.10042 R18 2.09974 0.00007 -0.00052 -0.00005 -0.00057 2.09917 R19 2.09771 0.00000 -0.00019 0.00008 -0.00011 2.09760 R20 2.09051 0.00012 0.00101 0.00052 0.00153 2.09204 A1 2.09295 -0.00003 0.00043 -0.00049 -0.00007 2.09288 A2 2.09359 0.00012 0.00002 0.00067 0.00069 2.09429 A3 2.09664 -0.00009 -0.00045 -0.00018 -0.00062 2.09602 A4 2.10744 -0.00006 0.00044 0.00028 0.00071 2.10815 A5 2.08571 0.00012 0.00010 -0.00003 0.00007 2.08577 A6 2.09004 -0.00007 -0.00054 -0.00025 -0.00078 2.08926 A7 2.08217 0.00006 -0.00129 -0.00010 -0.00136 2.08081 A8 2.06714 0.00015 -0.00306 -0.00084 -0.00385 2.06330 A9 2.13370 -0.00022 0.00426 0.00093 0.00510 2.13880 A10 2.08538 0.00002 0.00088 -0.00016 0.00070 2.08608 A11 2.16024 -0.00003 -0.00273 0.00119 -0.00147 2.15877 A12 2.03696 0.00001 0.00173 -0.00093 0.00077 2.03774 A13 2.10831 0.00000 -0.00042 0.00068 0.00027 2.10857 A14 2.09062 -0.00009 0.00007 -0.00077 -0.00070 2.08991 A15 2.08426 0.00009 0.00035 0.00009 0.00044 2.08469 A16 2.09008 0.00001 -0.00006 -0.00020 -0.00025 2.08983 A17 2.09810 -0.00011 -0.00020 -0.00027 -0.00047 2.09763 A18 2.09499 0.00010 0.00026 0.00047 0.00072 2.09572 A19 1.91998 0.00003 -0.00134 0.00093 -0.00037 1.91962 A20 1.88882 -0.00025 -0.00328 -0.00072 -0.00401 1.88481 A21 1.67649 0.00011 0.00618 0.00251 0.00857 1.68506 A22 2.05910 0.00030 -0.00141 0.00116 -0.00018 2.05891 A23 2.01162 0.00009 -0.00128 -0.00085 -0.00198 2.00964 A24 1.92680 -0.00003 -0.00064 0.00059 -0.00006 1.92673 A25 1.94805 0.00004 -0.00049 0.00153 0.00099 1.94904 A26 1.87642 -0.00013 0.00142 0.00026 0.00160 1.87802 A27 1.78336 0.00007 0.00292 -0.00183 0.00106 1.78442 A28 1.91071 -0.00005 -0.00173 0.00015 -0.00158 1.90913 A29 1.96266 -0.00003 0.00781 0.00136 0.00899 1.97165 A30 1.91470 -0.00004 -0.00233 0.00022 -0.00210 1.91260 A31 1.94702 0.00012 -0.00302 -0.00083 -0.00377 1.94324 A32 1.87255 0.00004 -0.00082 0.00048 -0.00031 1.87224 A33 1.90880 -0.00009 -0.00438 -0.00136 -0.00567 1.90313 A34 1.85345 0.00000 0.00251 0.00013 0.00263 1.85608 D1 0.00101 -0.00001 -0.00129 -0.00019 -0.00149 -0.00048 D2 -3.13867 -0.00003 -0.00182 -0.00017 -0.00199 -3.14066 D3 3.14036 0.00000 -0.00114 0.00029 -0.00085 3.13951 D4 0.00069 -0.00002 -0.00167 0.00032 -0.00135 -0.00066 D5 0.00623 0.00001 0.00081 0.00020 0.00101 0.00723 D6 -3.14011 0.00001 0.00115 0.00057 0.00173 -3.13838 D7 -3.13313 0.00000 0.00065 -0.00029 0.00036 -3.13276 D8 0.00372 -0.00001 0.00100 0.00009 0.00108 0.00481 D9 -0.00775 -0.00001 0.00027 0.00019 0.00045 -0.00730 D10 3.11448 -0.00005 -0.00417 -0.00067 -0.00485 3.10963 D11 3.13192 0.00001 0.00080 0.00016 0.00096 3.13288 D12 -0.02904 -0.00004 -0.00364 -0.00070 -0.00434 -0.03338 D13 0.00723 0.00003 0.00123 -0.00019 0.00106 0.00829 D14 -3.09594 -0.00002 0.00427 -0.00328 0.00100 -3.09494 D15 -3.11423 0.00007 0.00596 0.00073 0.00671 -3.10753 D16 0.06579 0.00002 0.00899 -0.00237 0.00664 0.07243 D17 2.64612 0.00018 0.02848 0.00892 0.03744 2.68356 D18 -1.55468 0.00018 0.03089 0.01054 0.04142 -1.51326 D19 0.49412 0.00023 0.03070 0.01033 0.04106 0.53518 D20 -0.51544 0.00014 0.02382 0.00802 0.03187 -0.48357 D21 1.56695 0.00014 0.02623 0.00964 0.03585 1.60280 D22 -2.66744 0.00019 0.02604 0.00944 0.03549 -2.63194 D23 -0.00007 -0.00003 -0.00174 0.00019 -0.00155 -0.00162 D24 -3.13815 -0.00002 -0.00060 -0.00119 -0.00179 -3.13994 D25 3.10577 0.00002 -0.00465 0.00312 -0.00154 3.10422 D26 -0.03231 0.00003 -0.00351 0.00173 -0.00178 -0.03409 D27 -0.15356 0.00019 -0.03566 -0.00203 -0.03766 -0.19122 D28 1.97628 0.00006 -0.03523 -0.00184 -0.03704 1.93924 D29 -2.17757 0.00000 -0.03822 -0.00019 -0.03841 -2.21598 D30 3.02547 0.00014 -0.03269 -0.00506 -0.03772 2.98775 D31 -1.12787 0.00001 -0.03225 -0.00488 -0.03709 -1.16497 D32 1.00147 -0.00005 -0.03525 -0.00322 -0.03847 0.96300 D33 -0.00671 0.00001 0.00072 -0.00020 0.00051 -0.00620 D34 3.13962 0.00001 0.00037 -0.00058 -0.00021 3.13941 D35 3.13138 0.00000 -0.00042 0.00118 0.00075 3.13213 D36 -0.00547 0.00000 -0.00077 0.00080 0.00003 -0.00544 D37 0.87748 -0.00010 0.00363 0.00405 0.00770 0.88518 D38 -1.07584 0.00012 0.00492 0.00351 0.00845 -1.06739 D39 -1.08295 -0.00012 -0.02839 -0.00950 -0.03788 -1.12084 D40 3.09343 -0.00007 -0.02968 -0.01091 -0.04056 3.05287 D41 1.09026 -0.00005 -0.02999 -0.01064 -0.04063 1.04963 D42 0.89624 -0.00011 -0.02816 -0.00767 -0.03587 0.86038 D43 -1.21056 -0.00006 -0.02945 -0.00908 -0.03854 -1.24910 D44 3.06945 -0.00004 -0.02976 -0.00880 -0.03861 3.03085 D45 0.77353 -0.00008 0.02515 0.00088 0.02609 0.79963 D46 -1.38316 0.00000 0.02577 0.00050 0.02630 -1.35686 D47 2.88944 0.00007 0.02587 0.00106 0.02697 2.91640 Item Value Threshold Converged? Maximum Force 0.001772 0.000450 NO RMS Force 0.000221 0.000300 YES Maximum Displacement 0.097379 0.001800 NO RMS Displacement 0.024860 0.001200 NO Predicted change in Energy=-2.288991D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.235203 0.732183 0.050287 2 6 0 -1.008487 0.379968 0.611783 3 6 0 0.047357 1.308468 0.676566 4 6 0 -0.143098 2.601982 0.158458 5 6 0 -1.383270 2.946742 -0.403829 6 6 0 -2.425921 2.021846 -0.455961 7 1 0 -3.042531 0.003039 0.005085 8 1 0 -0.866976 -0.626131 1.003112 9 1 0 -1.534253 3.947467 -0.807708 10 1 0 -3.382457 2.302397 -0.892427 11 8 0 2.938672 1.472136 -0.708655 12 16 0 2.770147 1.796604 0.707733 13 8 0 2.108946 3.345608 0.871541 14 6 0 0.933721 3.654459 0.122499 15 1 0 1.245775 3.853666 -0.925525 16 1 0 0.596693 4.602424 0.593370 17 6 0 1.318524 0.884725 1.325151 18 1 0 1.256520 1.065289 2.418610 19 1 0 1.493189 -0.201057 1.198080 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394334 0.000000 3 C 2.436065 1.407522 0.000000 4 C 2.807980 2.427292 1.406374 0.000000 5 C 2.415840 2.785724 2.428557 1.404654 0.000000 6 C 1.398532 2.417636 2.812229 2.434204 1.394730 7 H 1.088794 2.155804 3.420883 3.896760 3.403784 8 H 2.150567 1.088761 2.164559 3.414404 3.874463 9 H 3.400814 3.875362 3.415973 2.163126 1.089662 10 H 2.161128 3.405014 3.900419 3.418707 2.156539 11 O 5.281336 4.303074 3.210191 3.394959 4.576741 12 S 5.159337 4.036599 2.766375 3.072024 4.450759 13 O 5.135765 4.310555 2.904841 2.476524 3.739149 14 C 4.311264 3.838472 2.568327 1.506168 2.479180 15 H 4.776304 4.417193 3.237427 2.161180 2.829586 16 H 4.826318 4.517309 3.340484 2.176743 2.766937 17 C 3.778561 2.485690 1.488652 2.538993 3.813263 18 H 4.232262 2.977338 2.134461 3.070610 4.298199 19 H 4.011144 2.634334 2.154315 3.408119 4.555082 6 7 8 9 10 6 C 0.000000 7 H 2.160637 0.000000 8 H 3.401616 2.474864 0.000000 9 H 2.151003 4.300470 4.964084 0.000000 10 H 1.088197 2.491611 4.300813 2.475740 0.000000 11 O 5.398601 6.200198 4.670742 5.113133 6.378070 12 S 5.329544 6.123545 4.380132 5.044862 6.377372 13 O 4.907100 6.201711 4.964689 4.056477 5.861346 14 C 3.779846 5.399744 4.726674 2.653683 4.635466 15 H 4.130062 5.838059 5.315256 2.784104 4.881400 16 H 4.110556 5.894436 5.444998 2.633044 4.830254 17 C 4.299567 4.640985 2.676342 4.697639 5.387641 18 H 4.768494 5.043344 3.061662 5.148251 5.832110 19 H 4.799644 4.694427 2.406051 5.513514 5.865956 11 12 13 14 15 11 O 0.000000 12 S 1.462817 0.000000 13 O 2.587539 1.692168 0.000000 14 C 3.077853 2.677048 1.427447 0.000000 15 H 2.929952 3.036897 2.057336 1.111493 0.000000 16 H 4.120539 3.551001 1.985919 1.110831 1.813558 17 C 2.665764 1.822069 2.624209 3.043989 3.726318 18 H 3.574205 2.398539 2.884425 3.475647 4.354124 19 H 2.919697 2.421097 3.614501 4.041644 4.583851 16 17 18 19 16 H 0.000000 17 C 3.857179 0.000000 18 H 4.034624 1.110001 0.000000 19 H 4.923699 1.107058 1.774637 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 -2.941431 -0.866006 -0.141602 2 6 0 -1.702721 -1.443420 0.134727 3 6 0 -0.550872 -0.646289 0.272362 4 6 0 -0.658203 0.747581 0.119088 5 6 0 -1.911105 1.319045 -0.157891 6 6 0 -3.048027 0.521126 -0.284405 7 1 0 -3.823762 -1.495112 -0.247377 8 1 0 -1.627170 -2.524074 0.243715 9 1 0 -1.998095 2.398471 -0.278869 10 1 0 -4.013101 0.976710 -0.497122 11 8 0 2.154415 -0.353555 -1.430886 12 16 0 2.193204 -0.392170 0.030906 13 8 0 1.731061 1.108530 0.661586 14 6 0 0.515960 1.688440 0.187415 15 1 0 0.720527 2.125890 -0.813687 16 1 0 0.344157 2.506407 0.919098 17 6 0 0.734227 -1.318394 0.608340 18 1 0 0.823659 -1.420776 1.709985 19 1 0 0.771740 -2.345093 0.195956 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1258059 0.7434147 0.6215774 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.3571451806 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Exercise 3 TS comp\SJ1815outerC=Cproductendo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.000879 0.001921 -0.000849 Ang= -0.26 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) = -0.779651215673E-01 A.U. after 15 cycles NFock= 14 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 0.000184285 -0.000579876 0.000258425 2 6 -0.000343600 -0.000060995 0.000094274 3 6 -0.001028065 0.000698441 -0.000299136 4 6 0.001344599 -0.000545216 0.000077768 5 6 -0.000673767 -0.000026044 -0.000274386 6 6 0.000108904 0.000730183 -0.000189222 7 1 -0.000046542 0.000013879 -0.000010553 8 1 0.000063086 -0.000014751 0.000017795 9 1 0.000012781 0.000090134 -0.000043616 10 1 -0.000056605 -0.000028894 -0.000036106 11 8 -0.000026649 -0.000112533 -0.000301188 12 16 -0.000145043 0.001632193 0.000372464 13 8 0.000097623 -0.001328474 -0.000419359 14 6 -0.000197454 -0.000205582 0.000451256 15 1 0.000050941 0.000012200 -0.000189351 16 1 0.000053560 0.000152591 0.000105114 17 6 0.000501981 -0.000060248 0.000262989 18 1 -0.000022671 -0.000325750 0.000108365 19 1 0.000122636 -0.000041260 0.000014467 ------------------------------------------------------------------- Cartesian Forces: Max 0.001632193 RMS 0.000442190 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001316803 RMS 0.000218214 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 17 19 20 21 22 DE= -3.69D-05 DEPred=-2.29D-05 R= 1.61D+00 TightC=F SS= 1.41D+00 RLast= 1.69D-01 DXNew= 1.6234D+00 5.0741D-01 Trust test= 1.61D+00 RLast= 1.69D-01 DXMaxT set to 9.65D-01 ITU= 1 1 1 1 0 0 -1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 0 Eigenvalues --- 0.00073 0.00559 0.01494 0.01584 0.01799 Eigenvalues --- 0.01821 0.02000 0.02056 0.02089 0.02334 Eigenvalues --- 0.02389 0.04910 0.05296 0.06355 0.07232 Eigenvalues --- 0.07632 0.10030 0.11255 0.11536 0.12241 Eigenvalues --- 0.14058 0.15943 0.16002 0.16013 0.16031 Eigenvalues --- 0.19536 0.21419 0.22001 0.22721 0.23071 Eigenvalues --- 0.24539 0.26055 0.29237 0.34769 0.34819 Eigenvalues --- 0.34875 0.35085 0.35392 0.35603 0.36298 Eigenvalues --- 0.36440 0.36809 0.37230 0.40576 0.46785 Eigenvalues --- 0.50843 0.51937 0.57065 0.62712 0.72277 Eigenvalues --- 1.09265 En-DIIS/RFO-DIIS IScMMF= 0 using points: 22 21 20 19 18 RFO step: Lambda=-7.43806222D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.97403 -1.06043 -0.24586 0.34225 -0.00998 Iteration 1 RMS(Cart)= 0.01741479 RMS(Int)= 0.00021102 Iteration 2 RMS(Cart)= 0.00022102 RMS(Int)= 0.00010305 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00010305 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63491 -0.00005 -0.00104 0.00011 -0.00096 2.63395 R2 2.64284 0.00061 0.00109 0.00023 0.00128 2.64412 R3 2.05752 0.00003 0.00021 -0.00014 0.00008 2.05760 R4 2.65983 0.00022 0.00124 -0.00019 0.00106 2.66089 R5 2.05746 0.00003 0.00009 0.00002 0.00011 2.05756 R6 2.65766 -0.00042 -0.00078 -0.00060 -0.00129 2.65637 R7 2.81314 0.00088 -0.00038 0.00131 0.00085 2.81399 R8 2.65441 0.00064 0.00053 0.00095 0.00150 2.65591 R9 2.84624 -0.00034 -0.00096 -0.00011 -0.00093 2.84531 R10 2.63566 -0.00020 -0.00086 -0.00011 -0.00098 2.63468 R11 2.05916 0.00010 -0.00006 0.00024 0.00018 2.05934 R12 2.05639 0.00006 0.00010 -0.00004 0.00006 2.05646 R13 2.76432 0.00031 -0.00051 0.00070 0.00019 2.76452 R14 3.19773 -0.00132 -0.00641 -0.00063 -0.00708 3.19066 R15 3.44321 0.00032 -0.00026 0.00040 0.00003 3.44325 R16 2.69748 -0.00036 -0.00064 -0.00050 -0.00105 2.69643 R17 2.10042 0.00020 0.00074 0.00001 0.00075 2.10116 R18 2.09917 0.00016 -0.00028 0.00035 0.00006 2.09923 R19 2.09760 0.00006 -0.00030 -0.00002 -0.00033 2.09727 R20 2.09204 0.00006 0.00101 0.00019 0.00120 2.09324 A1 2.09288 -0.00003 -0.00011 0.00010 -0.00003 2.09286 A2 2.09429 0.00006 0.00121 -0.00042 0.00080 2.09509 A3 2.09602 -0.00003 -0.00110 0.00032 -0.00078 2.09524 A4 2.10815 -0.00004 0.00031 0.00003 0.00038 2.10854 A5 2.08577 0.00008 0.00088 -0.00029 0.00057 2.08635 A6 2.08926 -0.00004 -0.00119 0.00025 -0.00096 2.08830 A7 2.08081 0.00016 -0.00045 0.00006 -0.00038 2.08043 A8 2.06330 0.00020 -0.00207 -0.00050 -0.00274 2.06056 A9 2.13880 -0.00036 0.00245 0.00045 0.00309 2.14190 A10 2.08608 -0.00002 0.00023 0.00012 0.00025 2.08633 A11 2.15877 0.00020 -0.00060 0.00021 0.00001 2.15879 A12 2.03774 -0.00018 0.00046 -0.00033 -0.00017 2.03757 A13 2.10857 -0.00003 0.00016 -0.00019 0.00004 2.10862 A14 2.08991 -0.00001 -0.00104 0.00056 -0.00052 2.08939 A15 2.08469 0.00004 0.00088 -0.00036 0.00048 2.08518 A16 2.08983 -0.00004 -0.00014 -0.00011 -0.00026 2.08957 A17 2.09763 -0.00002 -0.00106 0.00043 -0.00063 2.09701 A18 2.09572 0.00006 0.00120 -0.00031 0.00088 2.09660 A19 1.91962 -0.00003 0.00231 -0.00157 0.00072 1.92034 A20 1.88481 -0.00009 -0.00411 -0.00026 -0.00433 1.88048 A21 1.68506 0.00005 0.00645 0.00040 0.00695 1.69202 A22 2.05891 0.00024 0.00385 -0.00183 0.00241 2.06132 A23 2.00964 0.00008 -0.00024 -0.00167 -0.00136 2.00829 A24 1.92673 -0.00003 0.00060 -0.00040 0.00008 1.92681 A25 1.94904 0.00006 0.00088 0.00027 0.00099 1.95004 A26 1.87802 -0.00011 -0.00048 0.00106 0.00042 1.87843 A27 1.78442 -0.00002 0.00043 0.00075 0.00099 1.78541 A28 1.90913 0.00000 -0.00132 0.00016 -0.00113 1.90801 A29 1.97165 -0.00016 0.00398 0.00193 0.00595 1.97760 A30 1.91260 0.00006 -0.00084 -0.00002 -0.00091 1.91170 A31 1.94324 0.00013 -0.00240 -0.00065 -0.00305 1.94019 A32 1.87224 0.00009 0.00129 0.00053 0.00183 1.87407 A33 1.90313 0.00002 -0.00379 -0.00065 -0.00447 1.89866 A34 1.85608 -0.00014 0.00178 -0.00131 0.00050 1.85658 D1 -0.00048 0.00000 -0.00077 0.00011 -0.00067 -0.00115 D2 -3.14066 0.00000 -0.00072 0.00103 0.00030 -3.14035 D3 3.13951 0.00000 -0.00057 -0.00036 -0.00094 3.13857 D4 -0.00066 0.00000 -0.00052 0.00055 0.00003 -0.00063 D5 0.00723 0.00000 0.00024 -0.00126 -0.00103 0.00620 D6 -3.13838 -0.00001 0.00036 -0.00067 -0.00031 -3.13869 D7 -3.13276 0.00000 0.00004 -0.00079 -0.00076 -3.13352 D8 0.00481 -0.00001 0.00016 -0.00020 -0.00003 0.00477 D9 -0.00730 -0.00001 0.00094 0.00126 0.00223 -0.00507 D10 3.10963 0.00000 -0.00094 0.00214 0.00120 3.11083 D11 3.13288 -0.00001 0.00090 0.00035 0.00126 3.13413 D12 -0.03338 0.00000 -0.00099 0.00122 0.00023 -0.03315 D13 0.00829 0.00002 -0.00059 -0.00148 -0.00209 0.00620 D14 -3.09494 -0.00002 -0.00387 -0.00156 -0.00545 -3.10040 D15 -3.10753 0.00000 0.00149 -0.00238 -0.00092 -3.10845 D16 0.07243 -0.00004 -0.00179 -0.00246 -0.00429 0.06814 D17 2.68356 0.00012 0.02016 0.00986 0.02995 2.71351 D18 -1.51326 0.00017 0.02378 0.01178 0.03554 -1.47772 D19 0.53518 0.00011 0.02402 0.00977 0.03375 0.56894 D20 -0.48357 0.00014 0.01813 0.01076 0.02883 -0.45474 D21 1.60280 0.00019 0.02175 0.01268 0.03441 1.63721 D22 -2.63194 0.00013 0.02199 0.01067 0.03263 -2.59931 D23 -0.00162 -0.00002 0.00007 0.00035 0.00042 -0.00120 D24 -3.13994 -0.00001 -0.00028 0.00087 0.00058 -3.13936 D25 3.10422 0.00003 0.00309 0.00043 0.00356 3.10779 D26 -0.03409 0.00004 0.00274 0.00095 0.00372 -0.03037 D27 -0.19122 0.00018 -0.00756 -0.00944 -0.01704 -0.20826 D28 1.93924 0.00008 -0.00791 -0.00957 -0.01741 1.92183 D29 -2.21598 0.00011 -0.00858 -0.00947 -0.01811 -2.23409 D30 2.98775 0.00014 -0.01075 -0.00952 -0.02032 2.96743 D31 -1.16497 0.00003 -0.01110 -0.00966 -0.02070 -1.18567 D32 0.96300 0.00006 -0.01177 -0.00956 -0.02140 0.94160 D33 -0.00620 0.00001 0.00010 0.00104 0.00115 -0.00505 D34 3.13941 0.00002 -0.00001 0.00044 0.00043 3.13984 D35 3.13213 0.00000 0.00045 0.00052 0.00099 3.13312 D36 -0.00544 0.00001 0.00034 -0.00007 0.00027 -0.00517 D37 0.88518 -0.00013 0.01164 -0.00400 0.00759 0.89277 D38 -1.06739 -0.00005 0.01275 -0.00347 0.00910 -1.05830 D39 -1.12084 -0.00003 -0.02522 -0.00585 -0.03107 -1.15190 D40 3.05287 -0.00006 -0.02747 -0.00738 -0.03488 3.01799 D41 1.04963 0.00004 -0.02837 -0.00580 -0.03417 1.01546 D42 0.86038 -0.00006 -0.02119 -0.00745 -0.02865 0.83173 D43 -1.24910 -0.00010 -0.02344 -0.00898 -0.03246 -1.28157 D44 3.03085 0.00001 -0.02433 -0.00741 -0.03176 2.99909 D45 0.79963 0.00003 0.00051 0.01171 0.01230 0.81192 D46 -1.35686 0.00009 0.00028 0.01257 0.01281 -1.34405 D47 2.91640 0.00014 0.00174 0.01164 0.01346 2.92986 Item Value Threshold Converged? Maximum Force 0.001317 0.000450 NO RMS Force 0.000218 0.000300 YES Maximum Displacement 0.074746 0.001800 NO RMS Displacement 0.017415 0.001200 NO Predicted change in Energy=-1.091043D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.240068 0.735306 0.059040 2 6 0 -1.011910 0.382452 0.615700 3 6 0 0.047120 1.308719 0.672160 4 6 0 -0.143628 2.600962 0.152843 5 6 0 -1.386334 2.947067 -0.404993 6 6 0 -2.430566 2.024394 -0.450611 7 1 0 -3.049555 0.008181 0.019292 8 1 0 -0.869947 -0.622697 1.009453 9 1 0 -1.536672 3.947410 -0.810307 10 1 0 -3.388728 2.304870 -0.883631 11 8 0 2.974152 1.485672 -0.679086 12 16 0 2.772558 1.811616 0.732741 13 8 0 2.099032 3.352874 0.879900 14 6 0 0.933013 3.652816 0.114100 15 1 0 1.256578 3.837789 -0.933462 16 1 0 0.591486 4.607781 0.567337 17 6 0 1.319508 0.879595 1.315823 18 1 0 1.248780 1.028500 2.413340 19 1 0 1.502529 -0.201490 1.158526 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393826 0.000000 3 C 2.436380 1.408084 0.000000 4 C 2.807941 2.426919 1.405691 0.000000 5 C 2.415797 2.785544 2.428834 1.405449 0.000000 6 C 1.399207 2.417763 2.812781 2.434477 1.394212 7 H 1.088834 2.155871 3.421554 3.896763 3.403435 8 H 2.150510 1.088816 2.164520 3.413693 3.874343 9 H 3.401197 3.875280 3.415962 2.163597 1.089756 10 H 2.161383 3.404841 3.901006 3.419448 2.156639 11 O 5.319396 4.333849 3.228729 3.414166 4.607020 12 S 5.170951 4.047024 2.772109 3.076278 4.458707 13 O 5.133543 4.309427 2.903803 2.474572 3.736764 14 C 4.310840 3.837917 2.567300 1.505673 2.479296 15 H 4.778807 4.414214 3.230636 2.161105 2.838600 16 H 4.824119 4.519582 3.345315 2.177044 2.759560 17 C 3.777685 2.484518 1.489101 2.540943 3.815394 18 H 4.219094 2.959663 2.134061 3.085658 4.309029 19 H 4.011670 2.637812 2.153021 3.402201 4.550114 6 7 8 9 10 6 C 0.000000 7 H 2.160803 0.000000 8 H 3.402119 2.475706 0.000000 9 H 2.150911 4.300532 4.964064 0.000000 10 H 1.088231 2.491001 4.301008 2.476576 0.000000 11 O 5.436304 6.241455 4.698242 5.140516 6.418657 12 S 5.340234 6.136643 4.389794 5.050948 6.388850 13 O 4.904323 6.199642 4.963546 4.053223 5.858657 14 C 3.779460 5.399370 4.725710 2.653423 4.635716 15 H 4.137219 5.840926 5.309705 2.798112 4.891952 16 H 4.104011 5.891846 5.448776 2.619742 4.821910 17 C 4.300455 4.639943 2.672912 4.699966 5.388552 18 H 4.767768 5.024759 3.030900 5.164366 5.831434 19 H 4.797200 4.697158 2.414183 5.506943 5.863159 11 12 13 14 15 11 O 0.000000 12 S 1.462920 0.000000 13 O 2.585094 1.688422 0.000000 14 C 3.080894 2.675194 1.426891 0.000000 15 H 2.923563 3.029819 2.057462 1.111888 0.000000 16 H 4.120465 3.550067 1.986248 1.110865 1.813183 17 C 2.661736 1.822087 2.629600 3.047011 3.716740 18 H 3.570575 2.399913 2.911543 3.503320 4.369582 19 H 2.896378 2.418029 3.614824 4.033715 4.555511 16 17 18 19 16 H 0.000000 17 C 3.871643 0.000000 18 H 4.080565 1.109828 0.000000 19 H 4.930375 1.107693 1.775337 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 -2.947963 -0.866216 -0.137017 2 6 0 -1.708113 -1.444249 0.130192 3 6 0 -0.554020 -0.648007 0.259683 4 6 0 -0.661964 0.745523 0.110049 5 6 0 -1.917054 1.318474 -0.157842 6 6 0 -3.054840 0.521741 -0.278210 7 1 0 -3.831818 -1.494125 -0.237466 8 1 0 -1.631705 -2.525042 0.237755 9 1 0 -2.003657 2.398288 -0.276451 10 1 0 -4.021394 0.977368 -0.484178 11 8 0 2.189251 -0.348494 -1.416458 12 16 0 2.197495 -0.387116 0.045928 13 8 0 1.721624 1.109252 0.666571 14 6 0 0.511878 1.686096 0.176893 15 1 0 0.724658 2.112326 -0.827770 16 1 0 0.335645 2.513191 0.897225 17 6 0 0.731550 -1.325472 0.584906 18 1 0 0.811208 -1.462594 1.683346 19 1 0 0.773305 -2.338967 0.139858 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1362401 0.7402709 0.6184178 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.2291915791 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Exercise 3 TS comp\SJ1815outerC=Cproductendo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000996 0.001304 -0.000489 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) = -0.779903255255E-01 A.U. after 16 cycles NFock= 15 Conv=0.70D-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 0.000055599 -0.000313733 0.000101340 2 6 -0.000204178 -0.000129014 0.000018560 3 6 -0.000859611 0.000556370 -0.000146173 4 6 0.000854511 -0.000385584 0.000145816 5 6 -0.000315721 -0.000050211 -0.000222287 6 6 0.000096302 0.000410133 -0.000073379 7 1 -0.000009192 0.000009863 0.000024979 8 1 0.000003623 -0.000013280 0.000017759 9 1 0.000014237 0.000042334 -0.000007792 10 1 -0.000014598 -0.000007859 -0.000032584 11 8 0.000035610 -0.000083896 -0.000521968 12 16 0.000195955 0.000712471 0.000367363 13 8 -0.000059048 -0.000447842 0.000104472 14 6 -0.000274377 0.000024004 -0.000219734 15 1 -0.000008467 0.000003675 -0.000107281 16 1 0.000094304 0.000087693 0.000177207 17 6 0.000286530 -0.000143378 0.000171164 18 1 0.000067424 -0.000275621 0.000077451 19 1 0.000041100 0.000003874 0.000125086 ------------------------------------------------------------------- Cartesian Forces: Max 0.000859611 RMS 0.000267406 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000715448 RMS 0.000139464 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 17 20 21 22 23 DE= -2.52D-05 DEPred=-1.09D-05 R= 2.31D+00 TightC=F SS= 1.41D+00 RLast= 1.26D-01 DXNew= 1.6234D+00 3.7706D-01 Trust test= 2.31D+00 RLast= 1.26D-01 DXMaxT set to 9.65D-01 ITU= 1 1 1 1 1 0 0 -1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 0 Eigenvalues --- 0.00074 0.00462 0.01453 0.01582 0.01791 Eigenvalues --- 0.01820 0.02001 0.02040 0.02067 0.02256 Eigenvalues --- 0.02375 0.04803 0.05242 0.06392 0.07321 Eigenvalues --- 0.07723 0.10040 0.11299 0.11463 0.12243 Eigenvalues --- 0.13617 0.15964 0.16002 0.16013 0.16033 Eigenvalues --- 0.19566 0.21609 0.22002 0.22787 0.23071 Eigenvalues --- 0.24529 0.25997 0.29108 0.34762 0.34813 Eigenvalues --- 0.34868 0.35071 0.35310 0.35568 0.36285 Eigenvalues --- 0.36493 0.36872 0.36905 0.41078 0.43703 Eigenvalues --- 0.48533 0.51669 0.52915 0.59916 0.72358 Eigenvalues --- 1.09744 En-DIIS/RFO-DIIS IScMMF= 0 using points: 23 22 21 20 19 RFO step: Lambda=-3.53903188D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.35981 -2.06646 0.23167 0.83078 -0.35580 Iteration 1 RMS(Cart)= 0.01466840 RMS(Int)= 0.00017133 Iteration 2 RMS(Cart)= 0.00015461 RMS(Int)= 0.00011707 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00011707 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63395 -0.00003 -0.00043 -0.00027 -0.00067 2.63328 R2 2.64412 0.00033 0.00073 0.00041 0.00120 2.64532 R3 2.05760 0.00000 -0.00011 0.00005 -0.00006 2.05754 R4 2.66089 0.00022 0.00066 0.00037 0.00101 2.66190 R5 2.05756 0.00002 0.00011 -0.00004 0.00007 2.05764 R6 2.65637 -0.00023 -0.00160 0.00031 -0.00140 2.65497 R7 2.81399 0.00072 0.00186 -0.00013 0.00179 2.81578 R8 2.65591 0.00029 0.00146 -0.00047 0.00096 2.65687 R9 2.84531 -0.00017 -0.00088 -0.00005 -0.00104 2.84427 R10 2.63468 -0.00014 -0.00076 -0.00014 -0.00088 2.63379 R11 2.05934 0.00004 0.00028 -0.00018 0.00010 2.05944 R12 2.05646 0.00002 -0.00002 0.00005 0.00003 2.05648 R13 2.76452 0.00053 0.00078 0.00036 0.00114 2.76566 R14 3.19066 -0.00036 -0.00439 -0.00008 -0.00440 3.18626 R15 3.44325 0.00039 0.00047 0.00014 0.00069 3.44394 R16 2.69643 -0.00002 -0.00002 -0.00009 -0.00017 2.69626 R17 2.10116 0.00010 0.00036 0.00007 0.00042 2.10159 R18 2.09923 0.00012 0.00050 -0.00026 0.00023 2.09946 R19 2.09727 0.00004 -0.00016 -0.00010 -0.00026 2.09702 R20 2.09324 -0.00001 0.00063 0.00001 0.00064 2.09388 A1 2.09286 -0.00004 -0.00006 -0.00012 -0.00016 2.09270 A2 2.09509 0.00002 0.00014 0.00018 0.00031 2.09540 A3 2.09524 0.00002 -0.00008 -0.00006 -0.00015 2.09509 A4 2.10854 -0.00005 0.00017 -0.00016 -0.00005 2.10848 A5 2.08635 0.00003 -0.00002 0.00024 0.00025 2.08660 A6 2.08830 0.00002 -0.00015 -0.00008 -0.00020 2.08810 A7 2.08043 0.00011 -0.00001 0.00018 0.00019 2.08062 A8 2.06056 0.00013 -0.00135 -0.00062 -0.00173 2.05883 A9 2.14190 -0.00023 0.00140 0.00048 0.00159 2.14349 A10 2.08633 -0.00004 0.00007 -0.00016 0.00000 2.08634 A11 2.15879 0.00029 0.00107 0.00040 0.00100 2.15979 A12 2.03757 -0.00025 -0.00104 -0.00024 -0.00094 2.03663 A13 2.10862 0.00002 0.00005 0.00010 0.00006 2.10868 A14 2.08939 -0.00003 0.00008 -0.00059 -0.00046 2.08893 A15 2.08518 0.00001 -0.00013 0.00049 0.00040 2.08558 A16 2.08957 0.00000 -0.00019 0.00016 -0.00003 2.08954 A17 2.09701 -0.00001 0.00003 -0.00033 -0.00030 2.09671 A18 2.09660 0.00000 0.00017 0.00016 0.00033 2.09693 A19 1.92034 -0.00006 -0.00063 -0.00053 -0.00112 1.91922 A20 1.88048 0.00005 -0.00197 -0.00001 -0.00202 1.87846 A21 1.69202 0.00001 0.00258 0.00058 0.00297 1.69499 A22 2.06132 0.00006 0.00018 -0.00155 -0.00179 2.05953 A23 2.00829 -0.00005 -0.00181 -0.00163 -0.00403 2.00426 A24 1.92681 0.00002 -0.00042 0.00107 0.00076 1.92758 A25 1.95004 0.00007 0.00090 0.00089 0.00195 1.95198 A26 1.87843 0.00001 0.00092 0.00116 0.00224 1.88067 A27 1.78541 -0.00008 0.00059 -0.00188 -0.00108 1.78432 A28 1.90801 0.00003 -0.00006 0.00028 0.00017 1.90818 A29 1.97760 -0.00014 0.00340 0.00068 0.00391 1.98152 A30 1.91170 0.00013 0.00001 0.00044 0.00051 1.91221 A31 1.94019 0.00007 -0.00146 -0.00060 -0.00202 1.93817 A32 1.87407 0.00002 0.00145 -0.00040 0.00105 1.87512 A33 1.89866 0.00007 -0.00228 0.00022 -0.00197 1.89669 A34 1.85658 -0.00016 -0.00132 -0.00040 -0.00174 1.85483 D1 -0.00115 0.00001 0.00002 0.00046 0.00049 -0.00066 D2 -3.14035 0.00001 0.00118 -0.00072 0.00045 -3.13990 D3 3.13857 0.00001 -0.00039 0.00099 0.00061 3.13919 D4 -0.00063 0.00001 0.00077 -0.00019 0.00058 -0.00005 D5 0.00620 -0.00001 -0.00183 0.00004 -0.00178 0.00443 D6 -3.13869 -0.00001 -0.00073 -0.00097 -0.00171 -3.14040 D7 -3.13352 -0.00001 -0.00142 -0.00049 -0.00190 -3.13542 D8 0.00477 -0.00002 -0.00032 -0.00151 -0.00183 0.00294 D9 -0.00507 -0.00001 0.00219 -0.00008 0.00208 -0.00299 D10 3.11083 0.00004 0.00300 0.00152 0.00450 3.11533 D11 3.13413 0.00000 0.00103 0.00110 0.00212 3.13625 D12 -0.03315 0.00004 0.00184 0.00270 0.00453 -0.02862 D13 0.00620 0.00000 -0.00258 -0.00078 -0.00334 0.00286 D14 -3.10040 -0.00002 -0.00543 -0.00044 -0.00584 -3.10624 D15 -3.10845 -0.00005 -0.00341 -0.00245 -0.00583 -3.11428 D16 0.06814 -0.00007 -0.00627 -0.00210 -0.00833 0.05982 D17 2.71351 0.00006 0.01931 0.00550 0.02490 2.73841 D18 -1.47772 0.00009 0.02341 0.00575 0.02918 -1.44854 D19 0.56894 0.00002 0.02092 0.00518 0.02615 0.59509 D20 -0.45474 0.00011 0.02015 0.00716 0.02739 -0.42735 D21 1.63721 0.00014 0.02425 0.00741 0.03166 1.66888 D22 -2.59931 0.00007 0.02176 0.00683 0.02864 -2.57068 D23 -0.00120 0.00000 0.00081 0.00129 0.00209 0.00090 D24 -3.13936 0.00000 0.00089 0.00040 0.00129 -3.13807 D25 3.10779 0.00003 0.00353 0.00099 0.00446 3.11224 D26 -0.03037 0.00002 0.00360 0.00009 0.00365 -0.02672 D27 -0.20826 0.00006 -0.01085 -0.00566 -0.01645 -0.22471 D28 1.92183 0.00006 -0.01128 -0.00449 -0.01584 1.90599 D29 -2.23409 0.00015 -0.01104 -0.00277 -0.01374 -2.24783 D30 2.96743 0.00004 -0.01365 -0.00533 -0.01891 2.94853 D31 -1.18567 0.00004 -0.01408 -0.00415 -0.01829 -1.20395 D32 0.94160 0.00013 -0.01383 -0.00244 -0.01619 0.92541 D33 -0.00505 0.00000 0.00141 -0.00092 0.00048 -0.00456 D34 3.13984 0.00001 0.00031 0.00010 0.00042 3.14026 D35 3.13312 0.00001 0.00134 -0.00003 0.00129 3.13441 D36 -0.00517 0.00001 0.00024 0.00099 0.00122 -0.00395 D37 0.89277 -0.00009 -0.00122 -0.00273 -0.00390 0.88887 D38 -1.05830 -0.00013 -0.00007 -0.00282 -0.00268 -1.06097 D39 -1.15190 0.00003 -0.01588 -0.00411 -0.01999 -1.17190 D40 3.01799 -0.00006 -0.01906 -0.00481 -0.02383 2.99416 D41 1.01546 0.00008 -0.01711 -0.00425 -0.02135 0.99411 D42 0.83173 -0.00002 -0.01610 -0.00445 -0.02057 0.81116 D43 -1.28157 -0.00011 -0.01928 -0.00516 -0.02441 -1.30597 D44 2.99909 0.00003 -0.01732 -0.00460 -0.02192 2.97717 D45 0.81192 0.00009 0.01288 0.00743 0.02021 0.83213 D46 -1.34405 0.00009 0.01395 0.00627 0.02028 -1.32378 D47 2.92986 0.00009 0.01341 0.00637 0.01970 2.94956 Item Value Threshold Converged? Maximum Force 0.000715 0.000450 NO RMS Force 0.000139 0.000300 YES Maximum Displacement 0.062668 0.001800 NO RMS Displacement 0.014666 0.001200 NO Predicted change in Energy=-5.149073D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.244647 0.738224 0.067301 2 6 0 -1.015932 0.384545 0.621316 3 6 0 0.046101 1.308605 0.670354 4 6 0 -0.143426 2.599301 0.148755 5 6 0 -1.386914 2.946146 -0.408156 6 6 0 -2.433064 2.026086 -0.447935 7 1 0 -3.056552 0.013537 0.033665 8 1 0 -0.875110 -0.619258 1.019004 9 1 0 -1.535540 3.945598 -0.816432 10 1 0 -3.391449 2.306642 -0.880443 11 8 0 2.996327 1.506577 -0.660627 12 16 0 2.773291 1.824420 0.750448 13 8 0 2.087019 3.357862 0.893619 14 6 0 0.932466 3.651066 0.108257 15 1 0 1.268574 3.822812 -0.937845 16 1 0 0.587669 4.612106 0.546218 17 6 0 1.321208 0.874340 1.307347 18 1 0 1.246797 0.995338 2.407910 19 1 0 1.510533 -0.202131 1.125412 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393471 0.000000 3 C 2.436500 1.408618 0.000000 4 C 2.808090 2.426875 1.404949 0.000000 5 C 2.415923 2.785541 2.428632 1.405956 0.000000 6 C 1.399843 2.417895 2.812758 2.434555 1.393744 7 H 1.088804 2.155716 3.421846 3.896887 3.403394 8 H 2.150377 1.088856 2.164912 3.413475 3.874381 9 H 3.401627 3.875333 3.415531 2.163812 1.089809 10 H 2.161784 3.404822 3.900999 3.419729 2.156428 11 O 5.346779 4.358962 3.242612 3.421578 4.620487 12 S 5.179403 4.055629 2.776697 3.077291 4.461832 13 O 5.129194 4.306166 2.900801 2.470855 3.732605 14 C 4.310496 3.837922 2.566851 1.505123 2.478532 15 H 4.782021 4.412667 3.225210 2.161348 2.846179 16 H 4.822690 4.522107 3.349899 2.178041 2.754130 17 C 3.777772 2.484504 1.490048 2.542239 3.816969 18 H 4.211263 2.947020 2.135160 3.099871 4.321147 19 H 4.013133 2.642220 2.152664 3.396684 4.545182 6 7 8 9 10 6 C 0.000000 7 H 2.161257 0.000000 8 H 3.402495 2.475886 0.000000 9 H 2.150782 4.300843 4.964161 0.000000 10 H 1.088244 2.491200 4.301249 2.476827 0.000000 11 O 5.458334 6.272843 4.725289 5.148876 6.441436 12 S 5.346301 6.146556 4.399377 5.051786 6.395027 13 O 4.899444 6.195188 4.960586 4.048783 5.853714 14 C 3.778453 5.399024 4.725723 2.651953 4.634787 15 H 4.143714 5.844752 5.306282 2.809427 4.900804 16 H 4.098862 5.889813 5.452561 2.609419 4.814967 17 C 4.301406 4.639831 2.671664 4.701497 5.389531 18 H 4.770710 5.011964 3.006405 5.180909 5.834904 19 H 4.795032 4.700712 2.424172 5.500271 5.860616 11 12 13 14 15 11 O 0.000000 12 S 1.463524 0.000000 13 O 2.582591 1.686094 0.000000 14 C 3.074010 2.671644 1.426799 0.000000 15 H 2.902916 3.017959 2.059197 1.112113 0.000000 16 H 4.111256 3.548218 1.985414 1.110988 1.813578 17 C 2.660576 1.822453 2.631638 3.049450 3.706365 18 H 3.569053 2.400988 2.929262 3.527053 4.380544 19 H 2.883956 2.417037 3.613809 4.026897 4.529430 16 17 18 19 16 H 0.000000 17 C 3.884365 0.000000 18 H 4.120845 1.109693 0.000000 19 H 4.935993 1.108031 1.774342 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 -2.953832 -0.863397 -0.132896 2 6 0 -1.714179 -1.444317 0.127013 3 6 0 -0.557062 -0.650511 0.250128 4 6 0 -0.662703 0.742825 0.104061 5 6 0 -1.918046 1.319077 -0.158164 6 6 0 -3.057919 0.525446 -0.273755 7 1 0 -3.840008 -1.488820 -0.227927 8 1 0 -1.639481 -2.525331 0.233957 9 1 0 -2.002224 2.399311 -0.275181 10 1 0 -4.024355 0.983167 -0.475666 11 8 0 2.211705 -0.334037 -1.407674 12 16 0 2.200016 -0.385068 0.054913 13 8 0 1.713086 1.103671 0.678986 14 6 0 0.511483 1.682036 0.171641 15 1 0 0.734314 2.098362 -0.835242 16 1 0 0.333013 2.516302 0.883288 17 6 0 0.729429 -1.334426 0.562287 18 1 0 0.804215 -1.503848 1.656417 19 1 0 0.772920 -2.335523 0.089373 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1444360 0.7382883 0.6166862 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.1762035115 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Exercise 3 TS comp\SJ1815outerC=Cproductendo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.002186 0.000893 -0.000018 Ang= -0.27 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.780036640213E-01 A.U. after 16 cycles NFock= 15 Conv=0.48D-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 0.000022586 -0.000020220 0.000014672 2 6 -0.000078761 -0.000032496 0.000035774 3 6 -0.000218675 0.000083603 0.000075186 4 6 0.000228422 -0.000117686 0.000022636 5 6 -0.000240280 -0.000026310 -0.000127971 6 6 0.000037358 0.000054252 -0.000027002 7 1 -0.000010735 0.000016838 -0.000000587 8 1 0.000015277 0.000014332 -0.000002406 9 1 0.000003908 0.000015156 -0.000007359 10 1 -0.000012297 -0.000018949 -0.000006543 11 8 0.000009703 -0.000020665 -0.000278770 12 16 0.000391004 -0.000188585 0.000191282 13 8 -0.000031939 0.000318160 0.000185709 14 6 -0.000085928 0.000177590 -0.000279212 15 1 -0.000010308 0.000003570 0.000010919 16 1 -0.000003608 0.000014005 0.000086729 17 6 -0.000068839 -0.000193119 0.000027857 18 1 0.000062077 -0.000116459 0.000017445 19 1 -0.000008962 0.000036983 0.000061641 ------------------------------------------------------------------- Cartesian Forces: Max 0.000391004 RMS 0.000122035 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000410535 RMS 0.000077366 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 17 20 21 22 23 24 DE= -1.33D-05 DEPred=-5.15D-06 R= 2.59D+00 TightC=F SS= 1.41D+00 RLast= 1.04D-01 DXNew= 1.6234D+00 3.1339D-01 Trust test= 2.59D+00 RLast= 1.04D-01 DXMaxT set to 9.65D-01 ITU= 1 1 1 1 1 1 0 0 -1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 0 Eigenvalues --- 0.00059 0.00496 0.01267 0.01534 0.01727 Eigenvalues --- 0.01816 0.01826 0.02004 0.02060 0.02167 Eigenvalues --- 0.02369 0.04742 0.05191 0.06376 0.07325 Eigenvalues --- 0.07396 0.10058 0.11334 0.11633 0.12221 Eigenvalues --- 0.14042 0.15962 0.16002 0.16017 0.16033 Eigenvalues --- 0.19514 0.21462 0.22002 0.22544 0.23093 Eigenvalues --- 0.24336 0.25433 0.28871 0.34776 0.34805 Eigenvalues --- 0.34869 0.35079 0.35398 0.35520 0.36281 Eigenvalues --- 0.36489 0.36856 0.37311 0.40916 0.46645 Eigenvalues --- 0.48204 0.51587 0.52639 0.60128 0.72333 Eigenvalues --- 1.08036 En-DIIS/RFO-DIIS IScMMF= 0 using points: 24 23 22 21 20 RFO step: Lambda=-1.02279620D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.46014 -0.46797 -0.19140 0.44146 -0.24222 Iteration 1 RMS(Cart)= 0.00703859 RMS(Int)= 0.00003994 Iteration 2 RMS(Cart)= 0.00003468 RMS(Int)= 0.00002858 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002858 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63328 0.00000 -0.00014 0.00000 -0.00014 2.63314 R2 2.64532 0.00001 0.00047 -0.00029 0.00020 2.64552 R3 2.05754 0.00000 -0.00004 0.00001 -0.00003 2.05751 R4 2.66190 0.00005 0.00015 0.00015 0.00030 2.66220 R5 2.05764 -0.00001 0.00000 -0.00003 -0.00003 2.05761 R6 2.65497 0.00008 -0.00032 -0.00010 -0.00045 2.65452 R7 2.81578 0.00022 0.00072 0.00010 0.00082 2.81660 R8 2.65687 0.00024 0.00047 0.00035 0.00081 2.65768 R9 2.84427 0.00014 -0.00018 0.00016 -0.00003 2.84424 R10 2.63379 -0.00004 -0.00020 -0.00008 -0.00027 2.63352 R11 2.05944 0.00002 0.00007 0.00000 0.00007 2.05951 R12 2.05648 0.00001 0.00001 0.00002 0.00003 2.05651 R13 2.76566 0.00027 0.00056 0.00019 0.00075 2.76641 R14 3.18626 0.00041 -0.00100 0.00084 -0.00015 3.18611 R15 3.44394 0.00028 0.00036 0.00005 0.00042 3.44435 R16 2.69626 0.00023 -0.00037 0.00073 0.00036 2.69662 R17 2.10159 -0.00001 0.00010 -0.00013 -0.00003 2.10156 R18 2.09946 0.00005 0.00008 0.00007 0.00015 2.09961 R19 2.09702 0.00000 -0.00008 -0.00001 -0.00009 2.09693 R20 2.09388 -0.00005 0.00017 0.00001 0.00018 2.09406 A1 2.09270 0.00003 -0.00001 0.00002 0.00001 2.09271 A2 2.09540 0.00000 -0.00006 0.00022 0.00016 2.09556 A3 2.09509 -0.00003 0.00007 -0.00024 -0.00017 2.09491 A4 2.10848 0.00002 -0.00005 0.00013 0.00006 2.10854 A5 2.08660 0.00001 0.00003 0.00008 0.00012 2.08671 A6 2.08810 -0.00003 0.00002 -0.00021 -0.00018 2.08792 A7 2.08062 0.00000 0.00015 -0.00012 0.00005 2.08067 A8 2.05883 -0.00002 -0.00065 -0.00025 -0.00083 2.05800 A9 2.14349 0.00002 0.00053 0.00038 0.00082 2.14430 A10 2.08634 -0.00006 -0.00003 -0.00011 -0.00012 2.08621 A11 2.15979 0.00009 0.00038 0.00006 0.00033 2.16012 A12 2.03663 -0.00002 -0.00034 0.00010 -0.00016 2.03647 A13 2.10868 0.00001 -0.00005 0.00013 0.00006 2.10874 A14 2.08893 -0.00001 -0.00002 -0.00014 -0.00016 2.08877 A15 2.08558 0.00000 0.00007 0.00002 0.00010 2.08568 A16 2.08954 0.00001 0.00000 -0.00005 -0.00005 2.08949 A17 2.09671 -0.00002 0.00002 -0.00020 -0.00018 2.09653 A18 2.09693 0.00002 -0.00001 0.00024 0.00023 2.09716 A19 1.91922 -0.00006 -0.00092 -0.00090 -0.00181 1.91741 A20 1.87846 0.00002 -0.00043 -0.00025 -0.00069 1.87777 A21 1.69499 -0.00001 0.00086 0.00026 0.00104 1.69603 A22 2.05953 -0.00005 -0.00133 -0.00042 -0.00184 2.05769 A23 2.00426 -0.00005 -0.00164 -0.00006 -0.00182 2.00244 A24 1.92758 0.00003 0.00031 0.00015 0.00049 1.92806 A25 1.95198 -0.00001 0.00063 -0.00036 0.00030 1.95228 A26 1.88067 0.00002 0.00103 -0.00023 0.00083 1.88150 A27 1.78432 -0.00001 -0.00047 0.00028 -0.00015 1.78417 A28 1.90818 0.00002 0.00016 0.00024 0.00040 1.90857 A29 1.98152 -0.00004 0.00150 0.00043 0.00184 1.98335 A30 1.91221 0.00008 0.00019 0.00040 0.00061 1.91282 A31 1.93817 0.00001 -0.00077 -0.00027 -0.00101 1.93716 A32 1.87512 -0.00002 0.00032 -0.00011 0.00023 1.87535 A33 1.89669 0.00004 -0.00045 -0.00014 -0.00056 1.89613 A34 1.85483 -0.00007 -0.00092 -0.00035 -0.00128 1.85356 D1 -0.00066 0.00001 0.00026 -0.00016 0.00009 -0.00057 D2 -3.13990 0.00002 0.00032 0.00051 0.00082 -3.13908 D3 3.13919 0.00000 0.00021 -0.00036 -0.00015 3.13903 D4 -0.00005 0.00001 0.00027 0.00031 0.00058 0.00052 D5 0.00443 -0.00002 -0.00078 -0.00064 -0.00141 0.00301 D6 -3.14040 -0.00001 -0.00090 -0.00003 -0.00093 -3.14133 D7 -3.13542 -0.00001 -0.00073 -0.00044 -0.00117 -3.13659 D8 0.00294 0.00000 -0.00085 0.00017 -0.00068 0.00226 D9 -0.00299 0.00001 0.00083 0.00099 0.00182 -0.00117 D10 3.11533 0.00005 0.00213 0.00130 0.00343 3.11876 D11 3.13625 0.00000 0.00077 0.00032 0.00109 3.13734 D12 -0.02862 0.00003 0.00207 0.00063 0.00270 -0.02592 D13 0.00286 -0.00002 -0.00139 -0.00101 -0.00240 0.00046 D14 -3.10624 -0.00003 -0.00169 -0.00249 -0.00417 -3.11041 D15 -3.11428 -0.00006 -0.00274 -0.00133 -0.00407 -3.11834 D16 0.05982 -0.00007 -0.00304 -0.00281 -0.00584 0.05397 D17 2.73841 0.00002 0.00925 0.00284 0.01211 2.75052 D18 -1.44854 0.00002 0.01079 0.00327 0.01405 -1.43449 D19 0.59509 -0.00001 0.00932 0.00292 0.01226 0.60735 D20 -0.42735 0.00005 0.01059 0.00316 0.01377 -0.41359 D21 1.66888 0.00006 0.01213 0.00359 0.01572 1.68459 D22 -2.57068 0.00003 0.01067 0.00324 0.01392 -2.55675 D23 0.00090 0.00001 0.00089 0.00022 0.00111 0.00201 D24 -3.13807 0.00001 0.00075 0.00016 0.00091 -3.13716 D25 3.11224 0.00002 0.00118 0.00160 0.00277 3.11501 D26 -0.02672 0.00002 0.00105 0.00154 0.00258 -0.02415 D27 -0.22471 0.00000 -0.00753 0.00063 -0.00688 -0.23160 D28 1.90599 0.00001 -0.00712 0.00040 -0.00674 1.89926 D29 -2.24783 0.00006 -0.00626 0.00057 -0.00568 -2.25351 D30 2.94853 0.00000 -0.00782 -0.00080 -0.00861 2.93991 D31 -1.20395 0.00001 -0.00741 -0.00104 -0.00847 -1.21242 D32 0.92541 0.00005 -0.00656 -0.00087 -0.00741 0.91800 D33 -0.00456 0.00001 0.00020 0.00061 0.00081 -0.00375 D34 3.14026 0.00000 0.00032 0.00001 0.00033 3.14059 D35 3.13441 0.00001 0.00034 0.00067 0.00101 3.13541 D36 -0.00395 0.00000 0.00046 0.00007 0.00053 -0.00343 D37 0.88887 -0.00004 -0.00269 -0.00032 -0.00300 0.88587 D38 -1.06097 -0.00004 -0.00235 0.00010 -0.00220 -1.06317 D39 -1.17190 0.00004 -0.00670 -0.00070 -0.00741 -1.17930 D40 2.99416 -0.00002 -0.00811 -0.00140 -0.00950 2.98466 D41 0.99411 0.00005 -0.00698 -0.00087 -0.00785 0.98626 D42 0.81116 -0.00002 -0.00747 -0.00165 -0.00914 0.80202 D43 -1.30597 -0.00008 -0.00889 -0.00234 -0.01123 -1.31720 D44 2.97717 -0.00001 -0.00775 -0.00181 -0.00958 2.96758 D45 0.83213 0.00002 0.00947 0.00046 0.00991 0.84204 D46 -1.32378 0.00001 0.00940 0.00048 0.00989 -1.31388 D47 2.94956 -0.00002 0.00904 0.00017 0.00920 2.95876 Item Value Threshold Converged? Maximum Force 0.000411 0.000450 YES RMS Force 0.000077 0.000300 YES Maximum Displacement 0.030977 0.001800 NO RMS Displacement 0.007037 0.001200 NO Predicted change in Energy=-2.185611D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.246949 0.739856 0.071633 2 6 0 -1.018119 0.385992 0.625093 3 6 0 0.045591 1.308579 0.669905 4 6 0 -0.143135 2.598473 0.146674 5 6 0 -1.386969 2.945380 -0.410503 6 6 0 -2.434034 2.026463 -0.447494 7 1 0 -3.060074 0.016423 0.041114 8 1 0 -0.878007 -0.616965 1.025114 9 1 0 -1.534701 3.944138 -0.820889 10 1 0 -3.392368 2.306711 -0.880354 11 8 0 3.004789 1.518334 -0.653561 12 16 0 2.773756 1.829657 0.758094 13 8 0 2.081504 3.360330 0.901197 14 6 0 0.932531 3.650450 0.106222 15 1 0 1.275135 3.816393 -0.938692 16 1 0 0.585351 4.613852 0.537259 17 6 0 1.322173 0.871470 1.303003 18 1 0 1.247048 0.978945 2.404873 19 1 0 1.513830 -0.202664 1.109480 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393399 0.000000 3 C 2.436619 1.408777 0.000000 4 C 2.808224 2.426840 1.404712 0.000000 5 C 2.415855 2.785494 2.428709 1.406383 0.000000 6 C 1.399946 2.417934 2.812912 2.434841 1.393600 7 H 1.088788 2.155735 3.422017 3.897006 3.403238 8 H 2.150371 1.088839 2.164931 3.413318 3.874318 9 H 3.401663 3.875322 3.415547 2.164127 1.089844 10 H 2.161781 3.404790 3.901170 3.420150 2.156451 11 O 5.358422 4.370462 3.248448 3.422938 4.624184 12 S 5.183278 4.059578 2.778882 3.077851 4.463417 13 O 5.127432 4.304716 2.899676 2.469565 3.731360 14 C 4.310666 3.838091 2.566858 1.505107 2.478751 15 H 4.784444 4.412718 3.223119 2.161674 2.850341 16 H 4.821470 4.522569 3.351682 2.178303 2.751745 17 C 3.777860 2.484395 1.490483 2.542983 3.817939 18 H 4.208229 2.941121 2.135948 3.107240 4.327962 19 H 4.013593 2.644222 2.152396 3.393950 4.542594 6 7 8 9 10 6 C 0.000000 7 H 2.161232 0.000000 8 H 3.402574 2.476057 0.000000 9 H 2.150744 4.300785 4.964135 0.000000 10 H 1.088261 2.490972 4.301245 2.477020 0.000000 11 O 5.466393 6.286563 4.738518 5.149708 6.449542 12 S 5.349135 6.151053 4.403706 5.052427 6.397904 13 O 4.897780 6.193326 4.959127 4.047635 5.852120 14 C 3.778583 5.399193 4.725806 2.651984 4.635053 15 H 4.147657 5.847549 5.305395 2.815204 4.905927 16 H 4.096463 5.888263 5.453519 2.605322 4.811941 17 C 4.302016 4.639780 2.670852 4.702545 5.390163 18 H 4.773223 5.006507 2.994416 5.189994 5.837796 19 H 4.793621 4.702128 2.428919 5.496893 5.858940 11 12 13 14 15 11 O 0.000000 12 S 1.463922 0.000000 13 O 2.581216 1.686016 0.000000 14 C 3.068785 2.670268 1.426988 0.000000 15 H 2.890342 3.011987 2.059956 1.112097 0.000000 16 H 4.105359 3.548187 1.985509 1.111068 1.813884 17 C 2.660408 1.822674 2.632956 3.050711 3.701348 18 H 3.568558 2.401338 2.937405 3.538312 4.385353 19 H 2.879775 2.416860 3.613939 4.023794 4.517167 16 17 18 19 16 H 0.000000 17 C 3.890334 0.000000 18 H 4.139852 1.109645 0.000000 19 H 4.938455 1.108127 1.773532 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 -2.956685 -0.861480 -0.130613 2 6 0 -1.717255 -1.444012 0.126353 3 6 0 -0.558479 -0.651800 0.245890 4 6 0 -0.662673 0.741575 0.101437 5 6 0 -1.918141 1.319574 -0.158625 6 6 0 -3.059130 0.527513 -0.272222 7 1 0 -3.844083 -1.485533 -0.223040 8 1 0 -1.643614 -2.525097 0.233139 9 1 0 -2.001043 2.399983 -0.275255 10 1 0 -4.025397 0.986254 -0.472714 11 8 0 2.220399 -0.324733 -1.404346 12 16 0 2.201205 -0.385145 0.058203 13 8 0 1.709649 1.100245 0.686407 14 6 0 0.512080 1.679937 0.170578 15 1 0 0.740371 2.092172 -0.836747 16 1 0 0.331838 2.516893 0.878738 17 6 0 0.728380 -1.339255 0.550749 18 1 0 0.801776 -1.524700 1.642324 19 1 0 0.771903 -2.334059 0.064522 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1477971 0.7373907 0.6159734 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.1474520487 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Exercise 3 TS comp\SJ1815outerC=Cproductendo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001319 0.000352 0.000068 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) = -0.780068526927E-01 A.U. after 14 cycles NFock= 13 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 0.000067080 -0.000033332 0.000029861 2 6 -0.000070504 -0.000021668 -0.000031689 3 6 0.000078781 -0.000014194 0.000135410 4 6 -0.000130135 0.000060315 -0.000054654 5 6 -0.000017945 -0.000057918 -0.000025300 6 6 0.000038453 0.000053192 -0.000000326 7 1 -0.000008279 0.000004065 0.000003781 8 1 0.000002683 0.000011990 0.000009302 9 1 0.000017868 -0.000008930 0.000005904 10 1 -0.000000530 -0.000009666 -0.000005707 11 8 0.000010667 -0.000006718 -0.000051136 12 16 0.000268706 -0.000330517 -0.000022002 13 8 -0.000080719 0.000422332 0.000149618 14 6 -0.000021723 0.000102742 -0.000208288 15 1 -0.000017784 0.000015389 0.000025263 16 1 0.000011542 -0.000036594 0.000044791 17 6 -0.000170050 -0.000162240 0.000006017 18 1 0.000031392 -0.000020772 -0.000009904 19 1 -0.000009503 0.000032523 -0.000000941 ------------------------------------------------------------------- Cartesian Forces: Max 0.000422332 RMS 0.000100853 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000453506 RMS 0.000056802 Search for a local minimum. Step number 25 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 20 21 22 23 24 25 DE= -3.19D-06 DEPred=-2.19D-06 R= 1.46D+00 TightC=F SS= 1.41D+00 RLast= 4.90D-02 DXNew= 1.6234D+00 1.4693D-01 Trust test= 1.46D+00 RLast= 4.90D-02 DXMaxT set to 9.65D-01 ITU= 1 1 1 1 1 1 1 0 0 -1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 0 Eigenvalues --- 0.00050 0.00463 0.01034 0.01514 0.01688 Eigenvalues --- 0.01810 0.01825 0.02008 0.02060 0.02163 Eigenvalues --- 0.02369 0.04747 0.05138 0.06250 0.07049 Eigenvalues --- 0.07470 0.10060 0.11277 0.11540 0.12209 Eigenvalues --- 0.13911 0.15934 0.16002 0.16027 0.16032 Eigenvalues --- 0.19402 0.21242 0.22003 0.22373 0.23054 Eigenvalues --- 0.24400 0.25653 0.28836 0.34768 0.34817 Eigenvalues --- 0.34873 0.35087 0.35377 0.35605 0.36300 Eigenvalues --- 0.36821 0.37137 0.37564 0.40431 0.46624 Eigenvalues --- 0.49171 0.51774 0.55193 0.61982 0.63812 Eigenvalues --- 1.07656 En-DIIS/RFO-DIIS IScMMF= 0 using points: 25 24 23 22 21 RFO step: Lambda=-5.31632505D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.68865 -0.70463 -0.19321 0.32007 -0.11088 Iteration 1 RMS(Cart)= 0.00356499 RMS(Int)= 0.00001346 Iteration 2 RMS(Cart)= 0.00000871 RMS(Int)= 0.00001151 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001151 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63314 -0.00007 0.00003 -0.00018 -0.00014 2.63300 R2 2.64552 0.00002 -0.00016 0.00030 0.00014 2.64566 R3 2.05751 0.00000 -0.00002 0.00003 0.00001 2.05752 R4 2.66220 0.00002 0.00010 0.00001 0.00011 2.66231 R5 2.05761 -0.00001 -0.00003 0.00000 -0.00004 2.05757 R6 2.65452 0.00013 -0.00004 0.00020 0.00015 2.65467 R7 2.81660 -0.00004 0.00026 -0.00017 0.00009 2.81669 R8 2.65768 -0.00004 0.00016 -0.00023 -0.00007 2.65760 R9 2.84424 0.00010 0.00018 0.00002 0.00019 2.84443 R10 2.63352 -0.00005 -0.00002 -0.00012 -0.00014 2.63338 R11 2.05951 -0.00001 -0.00001 -0.00002 -0.00003 2.05947 R12 2.05651 0.00000 0.00000 0.00002 0.00002 2.05653 R13 2.76641 0.00005 0.00042 -0.00004 0.00038 2.76680 R14 3.18611 0.00045 0.00101 0.00027 0.00128 3.18739 R15 3.44435 0.00015 0.00006 0.00029 0.00035 3.44471 R16 2.69662 0.00014 0.00047 -0.00015 0.00031 2.69693 R17 2.10156 -0.00003 -0.00014 -0.00006 -0.00020 2.10136 R18 2.09961 -0.00002 0.00002 -0.00007 -0.00004 2.09957 R19 2.09693 -0.00001 0.00000 -0.00006 -0.00006 2.09687 R20 2.09406 -0.00003 0.00003 -0.00003 0.00001 2.09406 A1 2.09271 0.00001 0.00001 -0.00002 0.00000 2.09271 A2 2.09556 0.00000 0.00001 0.00002 0.00003 2.09559 A3 2.09491 -0.00001 -0.00002 0.00000 -0.00003 2.09489 A4 2.10854 0.00000 0.00004 -0.00002 0.00001 2.10856 A5 2.08671 0.00001 -0.00004 0.00008 0.00005 2.08676 A6 2.08792 -0.00001 -0.00001 -0.00006 -0.00006 2.08786 A7 2.08067 -0.00002 -0.00004 -0.00001 -0.00005 2.08062 A8 2.05800 -0.00006 -0.00040 -0.00026 -0.00063 2.05737 A9 2.14430 0.00009 0.00046 0.00028 0.00071 2.14501 A10 2.08621 -0.00002 -0.00006 0.00003 -0.00002 2.08619 A11 2.16012 0.00002 0.00005 0.00005 0.00006 2.16018 A12 2.03647 0.00000 0.00002 -0.00008 -0.00003 2.03644 A13 2.10874 0.00001 0.00006 0.00000 0.00005 2.10879 A14 2.08877 -0.00002 -0.00007 -0.00012 -0.00019 2.08858 A15 2.08568 0.00001 0.00001 0.00012 0.00013 2.08581 A16 2.08949 0.00002 -0.00001 0.00001 0.00001 2.08950 A17 2.09653 -0.00002 -0.00004 -0.00002 -0.00006 2.09647 A18 2.09716 0.00000 0.00005 0.00001 0.00005 2.09721 A19 1.91741 -0.00001 -0.00142 0.00026 -0.00114 1.91627 A20 1.87777 0.00002 0.00002 -0.00001 0.00000 1.87777 A21 1.69603 0.00000 0.00016 0.00037 0.00049 1.69652 A22 2.05769 -0.00007 -0.00176 0.00030 -0.00150 2.05619 A23 2.00244 -0.00003 -0.00112 0.00026 -0.00092 2.00153 A24 1.92806 0.00002 0.00030 0.00027 0.00057 1.92864 A25 1.95228 -0.00001 0.00008 -0.00032 -0.00023 1.95206 A26 1.88150 0.00003 0.00063 -0.00001 0.00063 1.88214 A27 1.78417 -0.00002 -0.00018 -0.00031 -0.00047 1.78370 A28 1.90857 0.00001 0.00033 0.00008 0.00041 1.90898 A29 1.98335 -0.00002 0.00095 -0.00018 0.00075 1.98410 A30 1.91282 0.00003 0.00037 0.00015 0.00053 1.91335 A31 1.93716 0.00000 -0.00044 -0.00008 -0.00052 1.93664 A32 1.87535 -0.00001 -0.00028 0.00007 -0.00021 1.87514 A33 1.89613 0.00001 -0.00005 -0.00009 -0.00012 1.89601 A34 1.85356 -0.00001 -0.00066 0.00016 -0.00050 1.85306 D1 -0.00057 0.00001 0.00003 0.00031 0.00034 -0.00022 D2 -3.13908 0.00001 0.00027 -0.00004 0.00024 -3.13884 D3 3.13903 0.00000 -0.00001 0.00023 0.00022 3.13926 D4 0.00052 0.00000 0.00023 -0.00011 0.00012 0.00065 D5 0.00301 -0.00001 -0.00062 -0.00030 -0.00092 0.00210 D6 -3.14133 -0.00001 -0.00036 -0.00056 -0.00092 3.14094 D7 -3.13659 0.00000 -0.00057 -0.00023 -0.00080 -3.13739 D8 0.00226 0.00000 -0.00031 -0.00049 -0.00080 0.00145 D9 -0.00117 0.00001 0.00080 0.00009 0.00089 -0.00028 D10 3.11876 0.00003 0.00150 0.00107 0.00257 3.12133 D11 3.13734 0.00000 0.00056 0.00044 0.00099 3.13833 D12 -0.02592 0.00003 0.00126 0.00142 0.00268 -0.02324 D13 0.00046 -0.00001 -0.00104 -0.00049 -0.00153 -0.00107 D14 -3.11041 -0.00001 -0.00153 -0.00043 -0.00195 -3.11236 D15 -3.11834 -0.00004 -0.00177 -0.00152 -0.00329 -3.12163 D16 0.05397 -0.00003 -0.00226 -0.00145 -0.00371 0.05026 D17 2.75052 0.00000 0.00582 -0.00020 0.00564 2.75615 D18 -1.43449 -0.00001 0.00637 -0.00012 0.00625 -1.42824 D19 0.60735 0.00000 0.00552 0.00012 0.00564 0.61299 D20 -0.41359 0.00002 0.00655 0.00082 0.00738 -0.40621 D21 1.68459 0.00001 0.00709 0.00089 0.00799 1.69258 D22 -2.55675 0.00002 0.00624 0.00114 0.00738 -2.54937 D23 0.00201 0.00001 0.00047 0.00050 0.00097 0.00298 D24 -3.13716 0.00001 0.00029 0.00059 0.00088 -3.13627 D25 3.11501 0.00001 0.00092 0.00045 0.00136 3.11638 D26 -0.02415 0.00001 0.00074 0.00054 0.00127 -0.02287 D27 -0.23160 -0.00003 -0.00509 0.00177 -0.00332 -0.23492 D28 1.89926 0.00001 -0.00485 0.00215 -0.00271 1.89655 D29 -2.25351 0.00003 -0.00416 0.00222 -0.00194 -2.25545 D30 2.93991 -0.00002 -0.00556 0.00183 -0.00373 2.93618 D31 -1.21242 0.00001 -0.00532 0.00221 -0.00312 -1.21554 D32 0.91800 0.00003 -0.00463 0.00228 -0.00235 0.91565 D33 -0.00375 0.00000 0.00037 -0.00011 0.00026 -0.00349 D34 3.14059 0.00000 0.00011 0.00016 0.00026 3.14086 D35 3.13541 0.00000 0.00055 -0.00020 0.00035 3.13576 D36 -0.00343 0.00000 0.00029 0.00007 0.00035 -0.00307 D37 0.88587 -0.00001 -0.00274 0.00104 -0.00169 0.88418 D38 -1.06317 -0.00002 -0.00244 0.00082 -0.00160 -1.06476 D39 -1.17930 0.00000 -0.00248 -0.00093 -0.00341 -1.18271 D40 2.98466 -0.00001 -0.00336 -0.00105 -0.00440 2.98026 D41 0.98626 0.00000 -0.00242 -0.00123 -0.00365 0.98261 D42 0.80202 -0.00001 -0.00395 -0.00050 -0.00445 0.79757 D43 -1.31720 -0.00003 -0.00483 -0.00062 -0.00544 -1.32265 D44 2.96758 -0.00001 -0.00389 -0.00080 -0.00469 2.96290 D45 0.84204 0.00001 0.00682 -0.00154 0.00527 0.84731 D46 -1.31388 -0.00002 0.00673 -0.00206 0.00467 -1.30921 D47 2.95876 -0.00003 0.00619 -0.00200 0.00419 2.96295 Item Value Threshold Converged? Maximum Force 0.000454 0.000450 NO RMS Force 0.000057 0.000300 YES Maximum Displacement 0.016056 0.001800 NO RMS Displacement 0.003564 0.001200 NO Predicted change in Energy=-7.379093D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.247982 0.740672 0.073966 2 6 0 -1.019239 0.386830 0.627448 3 6 0 0.045235 1.308716 0.670259 4 6 0 -0.143151 2.598284 0.145887 5 6 0 -1.386711 2.944854 -0.412012 6 6 0 -2.434206 2.026486 -0.447630 7 1 0 -3.061752 0.017883 0.045189 8 1 0 -0.879686 -0.615500 1.029179 9 1 0 -1.533738 3.943055 -0.823957 10 1 0 -3.392279 2.306400 -0.881308 11 8 0 3.008235 1.524615 -0.650920 12 16 0 2.773812 1.831787 0.761296 13 8 0 2.078693 3.361825 0.905284 14 6 0 0.932522 3.650396 0.105420 15 1 0 1.278229 3.813997 -0.938731 16 1 0 0.584085 4.614553 0.533688 17 6 0 1.322523 0.869709 1.300726 18 1 0 1.247883 0.970449 2.403235 19 1 0 1.514879 -0.203195 1.101150 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393325 0.000000 3 C 2.436613 1.408833 0.000000 4 C 2.808239 2.426924 1.404792 0.000000 5 C 2.415860 2.785498 2.428730 1.406344 0.000000 6 C 1.400021 2.417933 2.812917 2.434779 1.393526 7 H 1.088795 2.155692 3.422036 3.897029 3.403227 8 H 2.150318 1.088820 2.164927 3.413370 3.874303 9 H 3.401715 3.875309 3.415491 2.163963 1.089826 10 H 2.161821 3.404764 3.901184 3.420110 2.156424 11 O 5.363566 4.375994 3.251383 3.423288 4.624900 12 S 5.184724 4.061164 2.779752 3.078136 4.463801 13 O 5.126563 4.304065 2.899215 2.469063 3.730705 14 C 4.310810 3.838326 2.567058 1.505208 2.478783 15 H 4.785921 4.413246 3.222662 2.162099 2.852147 16 H 4.820674 4.522508 3.352248 2.178211 2.750688 17 C 3.777577 2.484013 1.490530 2.543585 3.818330 18 H 4.207061 2.938345 2.136350 3.111341 4.331856 19 H 4.013117 2.644669 2.152067 3.392621 4.540825 6 7 8 9 10 6 C 0.000000 7 H 2.161289 0.000000 8 H 3.402586 2.476050 0.000000 9 H 2.150744 4.300839 4.964103 0.000000 10 H 1.088270 2.490975 4.301231 2.477115 0.000000 11 O 5.469311 6.292817 4.745393 5.148622 6.452197 12 S 5.350034 6.152793 4.405567 5.052273 6.398756 13 O 4.896914 6.192406 4.958475 4.046945 5.851271 14 C 3.778598 5.399352 4.726023 2.651759 4.635068 15 H 4.149524 5.849274 5.305629 2.817266 4.908134 16 H 4.095260 5.887285 5.453585 2.603706 4.810535 17 C 4.302080 4.639380 2.670076 4.702973 5.390242 18 H 4.774979 5.004070 2.988279 5.195052 5.839871 19 H 4.792230 4.702072 2.430867 5.494678 5.857338 11 12 13 14 15 11 O 0.000000 12 S 1.464125 0.000000 13 O 2.580922 1.686695 0.000000 14 C 3.065873 2.669805 1.427153 0.000000 15 H 2.883925 3.009321 2.060484 1.111993 0.000000 16 H 4.102136 3.548309 1.985262 1.111045 1.814041 17 C 2.660724 1.822860 2.634162 3.051734 3.699454 18 H 3.568446 2.401318 2.941562 3.544224 4.388100 19 H 2.878401 2.416933 3.614640 4.022534 4.511645 16 17 18 19 16 H 0.000000 17 C 3.893262 0.000000 18 H 4.149135 1.109615 0.000000 19 H 4.939543 1.108131 1.773176 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 -2.957930 -0.860369 -0.129469 2 6 0 -1.718761 -1.443772 0.126376 3 6 0 -0.559163 -0.652432 0.244382 4 6 0 -0.662621 0.741144 0.100569 5 6 0 -1.917767 1.319898 -0.159150 6 6 0 -3.059342 0.528691 -0.271908 7 1 0 -3.845986 -1.483700 -0.220508 8 1 0 -1.645841 -2.524844 0.233594 9 1 0 -1.999781 2.400325 -0.276070 10 1 0 -4.025347 0.988007 -0.472394 11 8 0 2.224064 -0.319453 -1.403121 12 16 0 2.201563 -0.385653 0.059334 13 8 0 1.708085 1.098505 0.690756 14 6 0 0.512597 1.679020 0.170588 15 1 0 0.743640 2.089783 -0.836597 16 1 0 0.331463 2.516690 0.877639 17 6 0 0.727639 -1.342036 0.544823 18 1 0 0.801089 -1.535625 1.634949 19 1 0 0.770645 -2.333467 0.051701 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1488176 0.7370477 0.6157058 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.1319540830 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Exercise 3 TS comp\SJ1815outerC=Cproductendo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000738 0.000157 0.000071 Ang= -0.09 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) = -0.780080281239E-01 A.U. after 13 cycles NFock= 12 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 0.000016684 0.000018325 -0.000002843 2 6 -0.000044111 0.000011916 -0.000004716 3 6 0.000122201 0.000033744 0.000029581 4 6 -0.000035395 -0.000020579 -0.000016464 5 6 -0.000020672 -0.000018112 -0.000008878 6 6 -0.000003646 -0.000023113 0.000006678 7 1 -0.000005556 0.000006831 -0.000003846 8 1 0.000003273 -0.000002653 0.000002658 9 1 -0.000001053 0.000004378 -0.000000969 10 1 0.000000541 -0.000008324 0.000003978 11 8 -0.000014276 0.000002905 0.000096457 12 16 0.000135745 -0.000202688 -0.000119644 13 8 -0.000063781 0.000209619 0.000044514 14 6 0.000012208 0.000010650 -0.000032300 15 1 -0.000014505 0.000005231 0.000015335 16 1 -0.000001611 -0.000003268 0.000009262 17 6 -0.000099048 -0.000053993 0.000022650 18 1 0.000004502 0.000016450 -0.000011216 19 1 0.000008502 0.000012682 -0.000030236 ------------------------------------------------------------------- Cartesian Forces: Max 0.000209619 RMS 0.000055137 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000223109 RMS 0.000028283 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 20 21 22 23 24 25 26 DE= -1.18D-06 DEPred=-7.38D-07 R= 1.59D+00 TightC=F SS= 1.41D+00 RLast= 2.41D-02 DXNew= 1.6234D+00 7.2273D-02 Trust test= 1.59D+00 RLast= 2.41D-02 DXMaxT set to 9.65D-01 ITU= 1 1 1 1 1 1 1 1 0 0 -1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00046 0.00451 0.01060 0.01515 0.01700 Eigenvalues --- 0.01813 0.01832 0.02010 0.02060 0.02165 Eigenvalues --- 0.02370 0.04770 0.05125 0.06162 0.07036 Eigenvalues --- 0.07502 0.10048 0.11058 0.11418 0.12220 Eigenvalues --- 0.13431 0.15931 0.16002 0.16030 0.16048 Eigenvalues --- 0.19341 0.21378 0.22005 0.22505 0.22997 Eigenvalues --- 0.24559 0.25800 0.28753 0.33901 0.34796 Eigenvalues --- 0.34827 0.34883 0.35102 0.35618 0.36080 Eigenvalues --- 0.36344 0.36972 0.37591 0.39389 0.42926 Eigenvalues --- 0.48601 0.51552 0.51941 0.58682 0.64974 Eigenvalues --- 1.09635 En-DIIS/RFO-DIIS IScMMF= 0 using points: 26 25 24 23 22 RFO step: Lambda=-1.26207799D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.34400 -0.26563 -0.22327 0.20190 -0.05699 Iteration 1 RMS(Cart)= 0.00069406 RMS(Int)= 0.00000137 Iteration 2 RMS(Cart)= 0.00000030 RMS(Int)= 0.00000135 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63300 -0.00002 -0.00002 -0.00002 -0.00003 2.63297 R2 2.64566 -0.00004 -0.00004 -0.00008 -0.00012 2.64554 R3 2.05752 0.00000 0.00001 -0.00001 0.00001 2.05753 R4 2.66231 0.00003 -0.00003 0.00013 0.00011 2.66242 R5 2.05757 0.00000 -0.00002 0.00003 0.00001 2.05758 R6 2.65467 0.00000 0.00015 -0.00016 -0.00001 2.65466 R7 2.81669 -0.00005 -0.00012 -0.00001 -0.00013 2.81656 R8 2.65760 0.00003 -0.00002 0.00005 0.00004 2.65764 R9 2.84443 0.00003 0.00016 -0.00007 0.00009 2.84452 R10 2.63338 0.00000 0.00000 -0.00001 0.00000 2.63338 R11 2.05947 0.00000 -0.00001 0.00002 0.00001 2.05949 R12 2.05653 0.00000 0.00001 -0.00002 -0.00001 2.05652 R13 2.76680 -0.00010 0.00004 -0.00009 -0.00005 2.76674 R14 3.18739 0.00022 0.00066 0.00016 0.00082 3.18821 R15 3.44471 0.00003 0.00006 -0.00001 0.00005 3.44475 R16 2.69693 0.00004 0.00010 -0.00001 0.00009 2.69702 R17 2.10136 -0.00002 -0.00009 -0.00003 -0.00011 2.10125 R18 2.09957 0.00000 -0.00003 0.00004 0.00001 2.09958 R19 2.09687 -0.00001 -0.00001 -0.00001 -0.00002 2.09685 R20 2.09406 -0.00001 -0.00001 0.00002 0.00002 2.09408 A1 2.09271 0.00001 0.00002 -0.00002 0.00000 2.09271 A2 2.09559 0.00001 0.00002 0.00005 0.00007 2.09566 A3 2.09489 -0.00001 -0.00005 -0.00003 -0.00007 2.09482 A4 2.10856 0.00002 0.00004 0.00006 0.00010 2.10866 A5 2.08676 -0.00001 0.00002 -0.00005 -0.00003 2.08673 A6 2.08786 -0.00001 -0.00006 -0.00001 -0.00007 2.08779 A7 2.08062 -0.00003 -0.00006 -0.00008 -0.00014 2.08048 A8 2.05737 -0.00003 -0.00019 -0.00002 -0.00021 2.05716 A9 2.14501 0.00006 0.00025 0.00009 0.00035 2.14536 A10 2.08619 0.00000 0.00000 0.00002 0.00002 2.08621 A11 2.16018 -0.00002 -0.00010 0.00002 -0.00008 2.16010 A12 2.03644 0.00002 0.00010 -0.00003 0.00007 2.03651 A13 2.10879 0.00001 0.00002 0.00004 0.00005 2.10884 A14 2.08858 0.00000 -0.00004 0.00000 -0.00004 2.08854 A15 2.08581 0.00000 0.00002 -0.00003 -0.00001 2.08580 A16 2.08950 0.00000 -0.00001 -0.00002 -0.00004 2.08947 A17 2.09647 -0.00001 -0.00003 -0.00001 -0.00004 2.09643 A18 2.09721 0.00001 0.00004 0.00004 0.00008 2.09729 A19 1.91627 0.00001 -0.00033 0.00015 -0.00018 1.91609 A20 1.87777 -0.00001 -0.00001 -0.00004 -0.00004 1.87773 A21 1.69652 -0.00003 0.00022 -0.00007 0.00014 1.69666 A22 2.05619 -0.00002 -0.00027 0.00009 -0.00016 2.05603 A23 2.00153 0.00000 0.00005 -0.00001 0.00004 2.00157 A24 1.92864 0.00000 0.00013 -0.00001 0.00012 1.92876 A25 1.95206 0.00000 -0.00028 0.00007 -0.00021 1.95185 A26 1.88214 0.00001 -0.00002 0.00011 0.00009 1.88223 A27 1.78370 -0.00001 0.00004 -0.00019 -0.00015 1.78355 A28 1.90898 0.00000 0.00008 0.00001 0.00009 1.90907 A29 1.98410 0.00001 0.00017 -0.00003 0.00015 1.98425 A30 1.91335 0.00000 0.00010 0.00002 0.00013 1.91347 A31 1.93664 0.00000 -0.00014 -0.00001 -0.00015 1.93650 A32 1.87514 0.00000 -0.00010 -0.00001 -0.00011 1.87503 A33 1.89601 -0.00002 -0.00006 -0.00015 -0.00020 1.89581 A34 1.85306 0.00002 0.00001 0.00018 0.00019 1.85324 D1 -0.00022 0.00000 0.00002 -0.00001 0.00000 -0.00022 D2 -3.13884 0.00000 0.00010 -0.00007 0.00002 -3.13881 D3 3.13926 0.00000 -0.00008 0.00010 0.00003 3.13929 D4 0.00065 0.00000 0.00001 0.00004 0.00005 0.00069 D5 0.00210 0.00000 -0.00023 0.00004 -0.00019 0.00191 D6 3.14094 0.00000 -0.00016 0.00004 -0.00012 3.14082 D7 -3.13739 0.00000 -0.00013 -0.00008 -0.00021 -3.13760 D8 0.00145 0.00000 -0.00007 -0.00007 -0.00014 0.00131 D9 -0.00028 0.00001 0.00027 0.00006 0.00033 0.00005 D10 3.12133 0.00001 0.00057 -0.00002 0.00055 3.12188 D11 3.13833 0.00000 0.00019 0.00012 0.00031 3.13864 D12 -0.02324 0.00000 0.00049 0.00004 0.00053 -0.02271 D13 -0.00107 -0.00001 -0.00035 -0.00013 -0.00048 -0.00155 D14 -3.11236 -0.00001 -0.00046 -0.00035 -0.00082 -3.11318 D15 -3.12163 -0.00001 -0.00066 -0.00004 -0.00070 -3.12233 D16 0.05026 -0.00001 -0.00077 -0.00027 -0.00104 0.04922 D17 2.75615 -0.00001 0.00099 0.00014 0.00112 2.75727 D18 -1.42824 -0.00001 0.00105 0.00013 0.00117 -1.42707 D19 0.61299 0.00001 0.00104 0.00036 0.00139 0.61438 D20 -0.40621 -0.00001 0.00129 0.00005 0.00134 -0.40487 D21 1.69258 -0.00001 0.00135 0.00004 0.00140 1.69398 D22 -2.54937 0.00001 0.00134 0.00027 0.00161 -2.54776 D23 0.00298 0.00000 0.00014 0.00015 0.00030 0.00327 D24 -3.13627 0.00000 0.00022 -0.00006 0.00016 -3.13611 D25 3.11638 0.00001 0.00024 0.00037 0.00061 3.11699 D26 -0.02287 0.00000 0.00032 0.00015 0.00047 -0.02240 D27 -0.23492 -0.00001 -0.00027 0.00036 0.00009 -0.23483 D28 1.89655 0.00001 -0.00016 0.00049 0.00034 1.89689 D29 -2.25545 0.00000 -0.00015 0.00056 0.00040 -2.25505 D30 2.93618 -0.00001 -0.00038 0.00014 -0.00024 2.93594 D31 -1.21554 0.00000 -0.00027 0.00027 0.00000 -1.21553 D32 0.91565 0.00000 -0.00026 0.00033 0.00007 0.91572 D33 -0.00349 0.00000 0.00015 -0.00011 0.00004 -0.00345 D34 3.14086 0.00000 0.00008 -0.00011 -0.00003 3.14082 D35 3.13576 0.00000 0.00007 0.00011 0.00018 3.13594 D36 -0.00307 0.00000 0.00000 0.00010 0.00010 -0.00297 D37 0.88418 -0.00001 0.00018 0.00003 0.00021 0.88438 D38 -1.06476 0.00001 0.00019 0.00006 0.00024 -1.06452 D39 -1.18271 -0.00001 -0.00063 -0.00015 -0.00077 -1.18348 D40 2.98026 0.00000 -0.00079 -0.00016 -0.00095 2.97931 D41 0.98261 -0.00001 -0.00072 -0.00029 -0.00101 0.98160 D42 0.79757 -0.00001 -0.00090 -0.00002 -0.00092 0.79666 D43 -1.32265 0.00000 -0.00107 -0.00003 -0.00109 -1.32374 D44 2.96290 -0.00001 -0.00100 -0.00016 -0.00116 2.96174 D45 0.84731 -0.00001 0.00036 -0.00023 0.00013 0.84744 D46 -1.30921 -0.00001 0.00017 -0.00030 -0.00012 -1.30933 D47 2.96295 -0.00001 0.00007 -0.00027 -0.00020 2.96275 Item Value Threshold Converged? Maximum Force 0.000223 0.000450 YES RMS Force 0.000028 0.000300 YES Maximum Displacement 0.003390 0.001800 NO RMS Displacement 0.000694 0.001200 YES Predicted change in Energy=-1.373298D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.248173 0.740874 0.074450 2 6 0 -1.019447 0.387145 0.627996 3 6 0 0.045299 1.308830 0.670270 4 6 0 -0.143115 2.598256 0.145573 5 6 0 -1.386645 2.944639 -0.412559 6 6 0 -2.434242 2.026374 -0.447802 7 1 0 -3.062113 0.018253 0.046131 8 1 0 -0.880035 -0.615010 1.030230 9 1 0 -1.533584 3.942706 -0.824876 10 1 0 -3.392292 2.306124 -0.881624 11 8 0 3.009052 1.525200 -0.650344 12 16 0 2.773960 1.831879 0.761840 13 8 0 2.078445 3.362223 0.905757 14 6 0 0.932481 3.650530 0.105411 15 1 0 1.278461 3.814329 -0.938553 16 1 0 0.583657 4.614507 0.533777 17 6 0 1.322574 0.869336 1.300261 18 1 0 1.248073 0.968939 2.402874 19 1 0 1.514995 -0.203318 1.099356 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393307 0.000000 3 C 2.436716 1.408891 0.000000 4 C 2.808238 2.426871 1.404787 0.000000 5 C 2.415779 2.785384 2.428756 1.406364 0.000000 6 C 1.399957 2.417863 2.813019 2.434832 1.393525 7 H 1.088798 2.155721 3.422155 3.897032 3.403134 8 H 2.150287 1.088825 2.164941 3.413319 3.874195 9 H 3.401640 3.875202 3.415500 2.163960 1.089833 10 H 2.161734 3.404677 3.901282 3.420180 2.156465 11 O 5.364597 4.377000 3.251872 3.423607 4.625311 12 S 5.185038 4.061417 2.779849 3.078384 4.464089 13 O 5.126613 4.304088 2.899235 2.469180 3.730842 14 C 4.310872 3.838333 2.567044 1.505257 2.478895 15 H 4.786382 4.413621 3.222814 2.162184 2.852337 16 H 4.820298 4.522102 3.352008 2.178110 2.750654 17 C 3.777478 2.483849 1.490461 2.543760 3.818442 18 H 4.206816 2.937741 2.136377 3.112151 4.332642 19 H 4.012899 2.644659 2.151909 3.392322 4.540378 6 7 8 9 10 6 C 0.000000 7 H 2.161190 0.000000 8 H 3.402506 2.476073 0.000000 9 H 2.150744 4.300743 4.964002 0.000000 10 H 1.088265 2.490803 4.301121 2.477179 0.000000 11 O 5.470068 6.294045 4.746559 5.148819 6.452947 12 S 5.350367 6.153148 4.405789 5.052544 6.399105 13 O 4.897035 6.192449 4.958475 4.047074 5.851413 14 C 3.778723 5.399419 4.726027 2.651844 4.635227 15 H 4.149913 5.849818 5.306058 2.817268 4.908549 16 H 4.095075 5.886848 5.453137 2.603836 4.810422 17 C 4.302107 4.639252 2.669772 4.703132 5.390263 18 H 4.775350 5.003573 2.986953 5.196083 5.840289 19 H 4.791836 4.701945 2.431139 5.494180 5.856880 11 12 13 14 15 11 O 0.000000 12 S 1.464098 0.000000 13 O 2.581111 1.687130 0.000000 14 C 3.065997 2.670100 1.427203 0.000000 15 H 2.884115 3.009645 2.060547 1.111932 0.000000 16 H 4.102255 3.548586 1.985189 1.111048 1.814054 17 C 2.660682 1.822885 2.634665 3.052029 3.699624 18 H 3.568279 2.401248 2.942564 3.545259 4.388884 19 H 2.877747 2.416803 3.614974 4.022361 4.511154 16 17 18 19 16 H 0.000000 17 C 3.893559 0.000000 18 H 4.150317 1.109606 0.000000 19 H 4.939504 1.108140 1.773300 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 -2.958128 -0.860305 -0.129124 2 6 0 -1.718945 -1.443669 0.126646 3 6 0 -0.559161 -0.652425 0.244150 4 6 0 -0.662704 0.741134 0.100272 5 6 0 -1.917882 1.319821 -0.159554 6 6 0 -3.059506 0.528646 -0.272018 7 1 0 -3.846281 -1.483565 -0.219740 8 1 0 -1.646081 -2.524717 0.234196 9 1 0 -1.999873 2.400237 -0.276663 10 1 0 -4.025533 0.987882 -0.472555 11 8 0 2.224860 -0.318889 -1.402862 12 16 0 2.201704 -0.385787 0.059523 13 8 0 1.707892 1.098593 0.691326 14 6 0 0.512498 1.679072 0.170766 15 1 0 0.743813 2.090150 -0.836161 16 1 0 0.331007 2.516436 0.878092 17 6 0 0.727526 -1.342429 0.543823 18 1 0 0.801043 -1.537360 1.633696 19 1 0 0.770437 -2.333171 0.049290 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1488611 0.7369478 0.6156181 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.1239121162 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Exercise 3 TS comp\SJ1815outerC=Cproductendo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000075 0.000029 -0.000008 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) = -0.780082311250E-01 A.U. after 12 cycles NFock= 11 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 0.000016404 -0.000032119 0.000019353 2 6 -0.000012981 0.000007675 0.000000066 3 6 0.000027222 0.000018523 -0.000003562 4 6 -0.000000977 -0.000015633 -0.000003826 5 6 -0.000006209 -0.000000118 0.000002489 6 6 0.000000349 0.000034060 -0.000013126 7 1 -0.000000460 -0.000002443 -0.000000794 8 1 0.000002874 -0.000002919 0.000000320 9 1 0.000000465 0.000001545 -0.000001961 10 1 0.000000444 0.000001655 -0.000000897 11 8 -0.000008792 0.000001481 0.000083162 12 16 0.000049823 -0.000048332 -0.000107544 13 8 -0.000048721 0.000052348 0.000006058 14 6 0.000021018 -0.000021333 0.000015261 15 1 -0.000006412 0.000002407 0.000001636 16 1 -0.000001265 0.000007651 0.000000203 17 6 -0.000037520 -0.000016124 0.000028998 18 1 -0.000002552 0.000008778 -0.000008521 19 1 0.000007288 0.000002898 -0.000017315 ------------------------------------------------------------------- Cartesian Forces: Max 0.000107544 RMS 0.000025638 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000081935 RMS 0.000012022 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 20 21 22 23 24 25 26 27 DE= -2.03D-07 DEPred=-1.37D-07 R= 1.48D+00 Trust test= 1.48D+00 RLast= 4.77D-03 DXMaxT set to 9.65D-01 ITU= 0 1 1 1 1 1 1 1 1 0 0 -1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00048 0.00407 0.01149 0.01521 0.01715 Eigenvalues --- 0.01814 0.01836 0.02013 0.02061 0.02167 Eigenvalues --- 0.02370 0.04733 0.05203 0.06275 0.07084 Eigenvalues --- 0.07329 0.10041 0.10990 0.11361 0.12220 Eigenvalues --- 0.13280 0.15957 0.16003 0.16035 0.16070 Eigenvalues --- 0.19331 0.21101 0.21885 0.22007 0.22579 Eigenvalues --- 0.23333 0.24909 0.28290 0.29972 0.34788 Eigenvalues --- 0.34819 0.34885 0.35092 0.35578 0.35715 Eigenvalues --- 0.36371 0.37069 0.37698 0.39926 0.42527 Eigenvalues --- 0.48352 0.50763 0.51838 0.58725 0.65048 Eigenvalues --- 1.07370 En-DIIS/RFO-DIIS IScMMF= 0 using points: 27 26 25 24 23 RFO step: Lambda=-2.13103014D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.33609 -0.32731 -0.09125 0.11459 -0.03211 Iteration 1 RMS(Cart)= 0.00020388 RMS(Int)= 0.00000101 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000101 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63297 -0.00001 -0.00002 -0.00001 -0.00003 2.63294 R2 2.64554 0.00003 -0.00002 0.00009 0.00007 2.64561 R3 2.05753 0.00000 0.00000 0.00000 0.00001 2.05754 R4 2.66242 0.00000 0.00005 -0.00004 0.00000 2.66242 R5 2.05758 0.00000 0.00001 0.00000 0.00001 2.05759 R6 2.65466 -0.00001 -0.00001 -0.00001 -0.00002 2.65464 R7 2.81656 -0.00002 -0.00005 0.00001 -0.00004 2.81652 R8 2.65764 0.00000 -0.00002 0.00002 0.00000 2.65764 R9 2.84452 -0.00001 0.00000 0.00001 0.00001 2.84453 R10 2.63338 -0.00001 -0.00001 -0.00001 -0.00002 2.63336 R11 2.05949 0.00000 0.00000 0.00000 0.00001 2.05949 R12 2.05652 0.00000 0.00000 0.00000 0.00000 2.05652 R13 2.76674 -0.00008 -0.00004 -0.00006 -0.00010 2.76665 R14 3.18821 0.00005 0.00016 0.00007 0.00023 3.18845 R15 3.44475 0.00001 0.00001 0.00006 0.00007 3.44482 R16 2.69702 -0.00002 0.00000 -0.00008 -0.00008 2.69695 R17 2.10125 0.00000 -0.00002 -0.00001 -0.00003 2.10122 R18 2.09958 0.00001 0.00000 0.00004 0.00004 2.09961 R19 2.09685 -0.00001 -0.00001 -0.00002 -0.00003 2.09682 R20 2.09408 0.00000 0.00001 0.00000 0.00002 2.09410 A1 2.09271 0.00000 -0.00001 0.00000 0.00000 2.09271 A2 2.09566 0.00000 0.00002 -0.00002 0.00000 2.09566 A3 2.09482 0.00000 -0.00002 0.00001 0.00000 2.09482 A4 2.10866 0.00000 0.00003 0.00000 0.00002 2.10868 A5 2.08673 0.00000 -0.00001 0.00001 0.00000 2.08674 A6 2.08779 0.00000 -0.00002 -0.00001 -0.00003 2.08777 A7 2.08048 0.00000 -0.00004 0.00001 -0.00003 2.08045 A8 2.05716 -0.00001 -0.00006 -0.00003 -0.00009 2.05708 A9 2.14536 0.00001 0.00011 0.00002 0.00012 2.14548 A10 2.08621 0.00001 0.00002 0.00003 0.00004 2.08625 A11 2.16010 0.00000 -0.00002 -0.00003 -0.00005 2.16005 A12 2.03651 -0.00001 0.00001 0.00000 0.00001 2.03652 A13 2.10884 0.00000 0.00002 -0.00003 -0.00001 2.10883 A14 2.08854 0.00000 -0.00002 0.00002 0.00000 2.08854 A15 2.08580 0.00000 0.00000 0.00001 0.00001 2.08581 A16 2.08947 0.00000 -0.00001 -0.00001 -0.00002 2.08945 A17 2.09643 0.00000 -0.00001 0.00003 0.00002 2.09645 A18 2.09729 0.00000 0.00002 -0.00002 0.00000 2.09729 A19 1.91609 0.00002 0.00004 0.00009 0.00014 1.91623 A20 1.87773 -0.00001 -0.00002 -0.00003 -0.00005 1.87768 A21 1.69666 -0.00002 0.00006 -0.00007 -0.00001 1.69666 A22 2.05603 0.00000 0.00003 -0.00003 0.00000 2.05602 A23 2.00157 0.00000 0.00003 -0.00001 0.00002 2.00158 A24 1.92876 0.00000 0.00003 -0.00003 0.00000 1.92876 A25 1.95185 0.00000 -0.00003 -0.00003 -0.00006 1.95179 A26 1.88223 0.00000 0.00004 0.00004 0.00008 1.88231 A27 1.78355 0.00000 -0.00008 0.00008 0.00000 1.78355 A28 1.90907 0.00000 0.00001 -0.00004 -0.00003 1.90904 A29 1.98425 0.00000 0.00003 0.00000 0.00003 1.98427 A30 1.91347 -0.00001 0.00001 -0.00003 -0.00001 1.91346 A31 1.93650 0.00000 -0.00004 -0.00004 -0.00007 1.93643 A32 1.87503 0.00000 -0.00002 0.00004 0.00002 1.87506 A33 1.89581 -0.00001 -0.00009 -0.00005 -0.00013 1.89567 A34 1.85324 0.00001 0.00011 0.00008 0.00018 1.85343 D1 -0.00022 0.00000 0.00001 -0.00002 -0.00001 -0.00023 D2 -3.13881 0.00000 -0.00004 0.00012 0.00008 -3.13873 D3 3.13929 0.00000 0.00004 -0.00011 -0.00007 3.13922 D4 0.00069 0.00000 -0.00001 0.00003 0.00002 0.00072 D5 0.00191 0.00000 -0.00001 -0.00008 -0.00009 0.00182 D6 3.14082 0.00000 -0.00003 -0.00004 -0.00006 3.14076 D7 -3.13760 0.00000 -0.00004 0.00001 -0.00003 -3.13763 D8 0.00131 0.00000 -0.00006 0.00005 -0.00001 0.00131 D9 0.00005 0.00000 0.00004 0.00009 0.00013 0.00018 D10 3.12188 0.00000 0.00007 0.00007 0.00014 3.12203 D11 3.13864 0.00000 0.00009 -0.00005 0.00004 3.13868 D12 -0.02271 0.00000 0.00012 -0.00007 0.00005 -0.02266 D13 -0.00155 0.00000 -0.00008 -0.00006 -0.00014 -0.00169 D14 -3.11318 0.00000 -0.00014 -0.00009 -0.00022 -3.11340 D15 -3.12233 0.00000 -0.00012 -0.00004 -0.00016 -3.12249 D16 0.04922 0.00000 -0.00017 -0.00007 -0.00023 0.04899 D17 2.75727 -0.00001 0.00023 0.00009 0.00032 2.75759 D18 -1.42707 0.00000 0.00023 0.00013 0.00035 -1.42672 D19 0.61438 0.00001 0.00035 0.00018 0.00053 0.61491 D20 -0.40487 -0.00001 0.00026 0.00007 0.00033 -0.40454 D21 1.69398 -0.00001 0.00026 0.00011 0.00037 1.69434 D22 -2.54776 0.00000 0.00038 0.00016 0.00054 -2.54721 D23 0.00327 0.00000 0.00008 -0.00004 0.00005 0.00332 D24 -3.13611 0.00000 0.00003 0.00009 0.00011 -3.13600 D25 3.11699 0.00000 0.00013 -0.00001 0.00012 3.11711 D26 -0.02240 0.00000 0.00008 0.00011 0.00018 -0.02221 D27 -0.23483 0.00000 0.00004 -0.00005 -0.00001 -0.23484 D28 1.89689 0.00001 0.00014 -0.00003 0.00011 1.89699 D29 -2.25505 0.00000 0.00014 -0.00013 0.00002 -2.25503 D30 2.93594 0.00000 -0.00001 -0.00008 -0.00009 2.93586 D31 -1.21553 0.00000 0.00009 -0.00005 0.00003 -1.21550 D32 0.91572 0.00000 0.00009 -0.00015 -0.00006 0.91566 D33 -0.00345 0.00000 -0.00004 0.00011 0.00007 -0.00338 D34 3.14082 0.00000 -0.00002 0.00007 0.00005 3.14087 D35 3.13594 0.00000 0.00002 -0.00002 0.00000 3.13594 D36 -0.00297 0.00000 0.00003 -0.00005 -0.00002 -0.00299 D37 0.88438 -0.00001 0.00018 -0.00015 0.00003 0.88441 D38 -1.06452 0.00000 0.00016 -0.00012 0.00005 -1.06448 D39 -1.18348 -0.00001 -0.00032 -0.00008 -0.00040 -1.18388 D40 2.97931 -0.00001 -0.00034 -0.00007 -0.00041 2.97890 D41 0.98160 -0.00001 -0.00041 -0.00016 -0.00057 0.98103 D42 0.79666 0.00000 -0.00025 -0.00001 -0.00026 0.79639 D43 -1.32374 0.00000 -0.00027 -0.00001 -0.00028 -1.32402 D44 2.96174 0.00000 -0.00034 -0.00009 -0.00044 2.96130 D45 0.84744 0.00000 -0.00008 0.00016 0.00008 0.84753 D46 -1.30933 0.00000 -0.00017 0.00018 0.00001 -1.30932 D47 2.96275 0.00000 -0.00016 0.00017 0.00002 2.96277 Item Value Threshold Converged? Maximum Force 0.000082 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.001160 0.001800 YES RMS Displacement 0.000204 0.001200 YES Predicted change in Energy=-2.266240D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3933 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0888 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4089 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0888 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4048 -DE/DX = 0.0 ! ! R7 R(3,17) 1.4905 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4064 -DE/DX = 0.0 ! ! R9 R(4,14) 1.5053 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3935 -DE/DX = 0.0 ! ! R11 R(5,9) 1.0898 -DE/DX = 0.0 ! ! R12 R(6,10) 1.0883 -DE/DX = 0.0 ! ! R13 R(11,12) 1.4641 -DE/DX = -0.0001 ! ! R14 R(12,13) 1.6871 -DE/DX = 0.0001 ! ! R15 R(12,17) 1.8229 -DE/DX = 0.0 ! ! R16 R(13,14) 1.4272 -DE/DX = 0.0 ! ! R17 R(14,15) 1.1119 -DE/DX = 0.0 ! ! R18 R(14,16) 1.111 -DE/DX = 0.0 ! ! R19 R(17,18) 1.1096 -DE/DX = 0.0 ! ! R20 R(17,19) 1.1081 -DE/DX = 0.0 ! ! A1 A(2,1,6) 119.9035 -DE/DX = 0.0 ! ! A2 A(2,1,7) 120.0724 -DE/DX = 0.0 ! ! A3 A(6,1,7) 120.0241 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.8172 -DE/DX = 0.0 ! ! A5 A(1,2,8) 119.561 -DE/DX = 0.0 ! ! A6 A(3,2,8) 119.6216 -DE/DX = 0.0 ! ! A7 A(2,3,4) 119.2028 -DE/DX = 0.0 ! ! A8 A(2,3,17) 117.8668 -DE/DX = 0.0 ! ! A9 A(4,3,17) 122.9201 -DE/DX = 0.0 ! ! A10 A(3,4,5) 119.531 -DE/DX = 0.0 ! ! A11 A(3,4,14) 123.7649 -DE/DX = 0.0 ! ! A12 A(5,4,14) 116.6833 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.8277 -DE/DX = 0.0 ! ! A14 A(4,5,9) 119.6644 -DE/DX = 0.0 ! ! A15 A(6,5,9) 119.5077 -DE/DX = 0.0 ! ! A16 A(1,6,5) 119.7176 -DE/DX = 0.0 ! ! A17 A(1,6,10) 120.1166 -DE/DX = 0.0 ! ! A18 A(5,6,10) 120.1656 -DE/DX = 0.0 ! ! A19 A(11,12,13) 109.7839 -DE/DX = 0.0 ! ! A20 A(11,12,17) 107.586 -DE/DX = 0.0 ! ! A21 A(13,12,17) 97.2116 -DE/DX = 0.0 ! ! A22 A(12,13,14) 117.8016 -DE/DX = 0.0 ! ! A23 A(4,14,13) 114.6814 -DE/DX = 0.0 ! ! A24 A(4,14,15) 110.5098 -DE/DX = 0.0 ! ! A25 A(4,14,16) 111.8328 -DE/DX = 0.0 ! ! A26 A(13,14,15) 107.8437 -DE/DX = 0.0 ! ! A27 A(13,14,16) 102.1898 -DE/DX = 0.0 ! ! A28 A(15,14,16) 109.3819 -DE/DX = 0.0 ! ! A29 A(3,17,12) 113.6889 -DE/DX = 0.0 ! ! A30 A(3,17,18) 109.634 -DE/DX = 0.0 ! ! A31 A(3,17,19) 110.953 -DE/DX = 0.0 ! ! A32 A(12,17,18) 107.4315 -DE/DX = 0.0 ! ! A33 A(12,17,19) 108.6217 -DE/DX = 0.0 ! ! A34 A(18,17,19) 106.183 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.0126 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -179.8407 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 179.8678 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 0.0397 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.1092 -DE/DX = 0.0 ! ! D6 D(2,1,6,10) 179.9557 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) -179.7713 -DE/DX = 0.0 ! ! D8 D(7,1,6,10) 0.0752 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.0028 -DE/DX = 0.0 ! ! D10 D(1,2,3,17) 178.8708 -DE/DX = 0.0 ! ! D11 D(8,2,3,4) 179.8308 -DE/DX = 0.0 ! ! D12 D(8,2,3,17) -1.3012 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -0.0887 -DE/DX = 0.0 ! ! D14 D(2,3,4,14) -178.3721 -DE/DX = 0.0 ! ! D15 D(17,3,4,5) -178.8965 -DE/DX = 0.0 ! ! D16 D(17,3,4,14) 2.8202 -DE/DX = 0.0 ! ! D17 D(2,3,17,12) 157.9801 -DE/DX = 0.0 ! ! D18 D(2,3,17,18) -81.7652 -DE/DX = 0.0 ! ! D19 D(2,3,17,19) 35.2016 -DE/DX = 0.0 ! ! D20 D(4,3,17,12) -23.1971 -DE/DX = 0.0 ! ! D21 D(4,3,17,18) 97.0577 -DE/DX = 0.0 ! ! D22 D(4,3,17,19) -145.9756 -DE/DX = 0.0 ! ! D23 D(3,4,5,6) 0.1876 -DE/DX = 0.0 ! ! D24 D(3,4,5,9) -179.6861 -DE/DX = 0.0 ! ! D25 D(14,4,5,6) 178.5904 -DE/DX = 0.0 ! ! D26 D(14,4,5,9) -1.2833 -DE/DX = 0.0 ! ! D27 D(3,4,14,13) -13.4546 -DE/DX = 0.0 ! ! D28 D(3,4,14,15) 108.6836 -DE/DX = 0.0 ! ! D29 D(3,4,14,16) -129.2049 -DE/DX = 0.0 ! ! D30 D(5,4,14,13) 168.2171 -DE/DX = 0.0 ! ! D31 D(5,4,14,15) -69.6448 -DE/DX = 0.0 ! ! D32 D(5,4,14,16) 52.4668 -DE/DX = 0.0 ! ! D33 D(4,5,6,1) -0.1977 -DE/DX = 0.0 ! ! D34 D(4,5,6,10) 179.9559 -DE/DX = 0.0 ! ! D35 D(9,5,6,1) 179.6762 -DE/DX = 0.0 ! ! D36 D(9,5,6,10) -0.1702 -DE/DX = 0.0 ! ! D37 D(11,12,13,14) 50.6714 -DE/DX = 0.0 ! ! D38 D(17,12,13,14) -60.9926 -DE/DX = 0.0 ! ! D39 D(11,12,17,3) -67.8084 -DE/DX = 0.0 ! ! D40 D(11,12,17,18) 170.7017 -DE/DX = 0.0 ! ! D41 D(11,12,17,19) 56.2416 -DE/DX = 0.0 ! ! D42 D(13,12,17,3) 45.6451 -DE/DX = 0.0 ! ! D43 D(13,12,17,18) -75.8448 -DE/DX = 0.0 ! ! D44 D(13,12,17,19) 169.6951 -DE/DX = 0.0 ! ! D45 D(12,13,14,4) 48.5548 -DE/DX = 0.0 ! ! D46 D(12,13,14,15) -75.0192 -DE/DX = 0.0 ! ! D47 D(12,13,14,16) 169.7533 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.248173 0.740874 0.074450 2 6 0 -1.019447 0.387145 0.627996 3 6 0 0.045299 1.308830 0.670270 4 6 0 -0.143115 2.598256 0.145573 5 6 0 -1.386645 2.944639 -0.412559 6 6 0 -2.434242 2.026374 -0.447802 7 1 0 -3.062113 0.018253 0.046131 8 1 0 -0.880035 -0.615010 1.030230 9 1 0 -1.533584 3.942706 -0.824876 10 1 0 -3.392292 2.306124 -0.881624 11 8 0 3.009052 1.525200 -0.650344 12 16 0 2.773960 1.831879 0.761840 13 8 0 2.078445 3.362223 0.905757 14 6 0 0.932481 3.650530 0.105411 15 1 0 1.278461 3.814329 -0.938553 16 1 0 0.583657 4.614507 0.533777 17 6 0 1.322574 0.869336 1.300261 18 1 0 1.248073 0.968939 2.402874 19 1 0 1.514995 -0.203318 1.099356 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393307 0.000000 3 C 2.436716 1.408891 0.000000 4 C 2.808238 2.426871 1.404787 0.000000 5 C 2.415779 2.785384 2.428756 1.406364 0.000000 6 C 1.399957 2.417863 2.813019 2.434832 1.393525 7 H 1.088798 2.155721 3.422155 3.897032 3.403134 8 H 2.150287 1.088825 2.164941 3.413319 3.874195 9 H 3.401640 3.875202 3.415500 2.163960 1.089833 10 H 2.161734 3.404677 3.901282 3.420180 2.156465 11 O 5.364597 4.377000 3.251872 3.423607 4.625311 12 S 5.185038 4.061417 2.779849 3.078384 4.464089 13 O 5.126613 4.304088 2.899235 2.469180 3.730842 14 C 4.310872 3.838333 2.567044 1.505257 2.478895 15 H 4.786382 4.413621 3.222814 2.162184 2.852337 16 H 4.820298 4.522102 3.352008 2.178110 2.750654 17 C 3.777478 2.483849 1.490461 2.543760 3.818442 18 H 4.206816 2.937741 2.136377 3.112151 4.332642 19 H 4.012899 2.644659 2.151909 3.392322 4.540378 6 7 8 9 10 6 C 0.000000 7 H 2.161190 0.000000 8 H 3.402506 2.476073 0.000000 9 H 2.150744 4.300743 4.964002 0.000000 10 H 1.088265 2.490803 4.301121 2.477179 0.000000 11 O 5.470068 6.294045 4.746559 5.148819 6.452947 12 S 5.350367 6.153148 4.405789 5.052544 6.399105 13 O 4.897035 6.192449 4.958475 4.047074 5.851413 14 C 3.778723 5.399419 4.726027 2.651844 4.635227 15 H 4.149913 5.849818 5.306058 2.817268 4.908549 16 H 4.095075 5.886848 5.453137 2.603836 4.810422 17 C 4.302107 4.639252 2.669772 4.703132 5.390263 18 H 4.775350 5.003573 2.986953 5.196083 5.840289 19 H 4.791836 4.701945 2.431139 5.494180 5.856880 11 12 13 14 15 11 O 0.000000 12 S 1.464098 0.000000 13 O 2.581111 1.687130 0.000000 14 C 3.065997 2.670100 1.427203 0.000000 15 H 2.884115 3.009645 2.060547 1.111932 0.000000 16 H 4.102255 3.548586 1.985189 1.111048 1.814054 17 C 2.660682 1.822885 2.634665 3.052029 3.699624 18 H 3.568279 2.401248 2.942564 3.545259 4.388884 19 H 2.877747 2.416803 3.614974 4.022361 4.511154 16 17 18 19 16 H 0.000000 17 C 3.893559 0.000000 18 H 4.150317 1.109606 0.000000 19 H 4.939504 1.108140 1.773300 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 -2.958128 -0.860305 -0.129124 2 6 0 -1.718945 -1.443669 0.126646 3 6 0 -0.559161 -0.652425 0.244150 4 6 0 -0.662704 0.741134 0.100272 5 6 0 -1.917882 1.319821 -0.159554 6 6 0 -3.059506 0.528646 -0.272018 7 1 0 -3.846281 -1.483565 -0.219740 8 1 0 -1.646081 -2.524717 0.234196 9 1 0 -1.999873 2.400237 -0.276663 10 1 0 -4.025533 0.987882 -0.472555 11 8 0 2.224860 -0.318889 -1.402862 12 16 0 2.201704 -0.385787 0.059523 13 8 0 1.707892 1.098593 0.691326 14 6 0 0.512498 1.679072 0.170766 15 1 0 0.743813 2.090150 -0.836161 16 1 0 0.331007 2.516436 0.878092 17 6 0 0.727526 -1.342429 0.543823 18 1 0 0.801043 -1.537360 1.633696 19 1 0 0.770437 -2.333171 0.049290 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1488611 0.7369478 0.6156181 ********************************************************************** 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 -- -1.16457 -1.10357 -1.06581 -1.00318 -0.98081 Alpha occ. eigenvalues -- -0.92041 -0.86110 -0.81016 -0.78518 -0.70603 Alpha occ. eigenvalues -- -0.64944 -0.61641 -0.59020 -0.58772 -0.57237 Alpha occ. eigenvalues -- -0.54547 -0.53533 -0.52654 -0.51515 -0.48780 Alpha occ. eigenvalues -- -0.47461 -0.46801 -0.45089 -0.44568 -0.40965 Alpha occ. eigenvalues -- -0.39670 -0.35902 -0.34802 -0.32888 Alpha virt. eigenvalues -- 0.00404 0.00549 0.01029 0.02677 0.04947 Alpha virt. eigenvalues -- 0.09008 0.11159 0.12329 0.13721 0.16165 Alpha virt. eigenvalues -- 0.17055 0.17443 0.17825 0.18007 0.18554 Alpha virt. eigenvalues -- 0.19297 0.20042 0.20221 0.20677 0.20926 Alpha virt. eigenvalues -- 0.21087 0.21695 0.22032 0.22254 0.22630 Alpha virt. eigenvalues -- 0.22875 0.23400 0.26675 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.119028 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.201240 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.896908 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.092853 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.142134 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.158028 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.854401 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.847928 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.852361 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.850816 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 6.691673 0.000000 12 S 0.000000 0.000000 0.000000 0.000000 0.000000 4.784039 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 6.572244 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.019406 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.852869 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.844782 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.607022 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.805154 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 O 0.000000 12 S 0.000000 13 O 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 C 0.000000 18 H 0.000000 19 H 0.807115 Mulliken charges: 1 1 C -0.119028 2 C -0.201240 3 C 0.103092 4 C -0.092853 5 C -0.142134 6 C -0.158028 7 H 0.145599 8 H 0.152072 9 H 0.147639 10 H 0.149184 11 O -0.691673 12 S 1.215961 13 O -0.572244 14 C -0.019406 15 H 0.147131 16 H 0.155218 17 C -0.607022 18 H 0.194846 19 H 0.192885 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.026572 2 C -0.049168 3 C 0.103092 4 C -0.092853 5 C 0.005505 6 C -0.008843 11 O -0.691673 12 S 1.215961 13 O -0.572244 14 C 0.282943 17 C -0.219291 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.4432 Y= -0.9235 Z= 2.6684 Tot= 3.1711 N-N= 3.431239121162D+02 E-N=-6.145785814511D+02 KE=-3.440779468096D+01 1|1| IMPERIAL COLLEGE-CHWS-262|FOpt|RPM6|ZDO|C8H8O2S1|SJ1815|09-Feb-20 18|0||# opt freq pm6 geom=connectivity integral=grid=ultrafine||Title Card Required||0,1|C,-2.2481725851,0.7408737071,0.0744501082|C,-1.0194 46869,0.3871448531,0.6279964943|C,0.0452985651,1.3088297698,0.67027044 61|C,-0.1431147062,2.5982564502,0.1455734461|C,-1.3866454523,2.9446389 852,-0.4125585631|C,-2.4342418698,2.026374206,-0.4478023496|H,-3.06211 27619,0.0182531276,0.0461311275|H,-0.8800350294,-0.6150095282,1.030230 0573|H,-1.5335840195,3.9427062283,-0.8248764558|H,-3.39229184,2.306123 5893,-0.8816243604|O,3.0090516359,1.5251999679,-0.6503442332|S,2.77396 02825,1.8318786262,0.7618396536|O,2.078444809,3.3622229882,0.905757089 5|C,0.9324811414,3.6505295293,0.1054105663|H,1.2784611288,3.8143288561 ,-0.9385534018|H,0.5836566903,4.6145065825,0.5337765078|C,1.3225735563 ,0.8693358755,1.3002613531|H,1.2480725358,0.968939356,2.402874151|H,1. 5149945881,-0.20331775,1.0993558431||Version=EM64W-G09RevD.01|State=1- A|HF=-0.0780082|RMSD=6.442e-009|RMSF=2.564e-005|Dipole=-0.6877772,-0.1 453048,1.0307277|PG=C01 [X(C8H8O2S1)]||@ ASKING DUMB QUESTIONS IS EASIER THAN CORECTING DUMB MISTAKES. Job cpu time: 0 days 0 hours 0 minutes 47.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Feb 09 10:31:16 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: "H:\Exercise 3 TS comp\SJ1815outerC=Cproductendo.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-2.2481725851,0.7408737071,0.0744501082 C,0,-1.019446869,0.3871448531,0.6279964943 C,0,0.0452985651,1.3088297698,0.6702704461 C,0,-0.1431147062,2.5982564502,0.1455734461 C,0,-1.3866454523,2.9446389852,-0.4125585631 C,0,-2.4342418698,2.026374206,-0.4478023496 H,0,-3.0621127619,0.0182531276,0.0461311275 H,0,-0.8800350294,-0.6150095282,1.0302300573 H,0,-1.5335840195,3.9427062283,-0.8248764558 H,0,-3.39229184,2.3061235893,-0.8816243604 O,0,3.0090516359,1.5251999679,-0.6503442332 S,0,2.7739602825,1.8318786262,0.7618396536 O,0,2.078444809,3.3622229882,0.9057570895 C,0,0.9324811414,3.6505295293,0.1054105663 H,0,1.2784611288,3.8143288561,-0.9385534018 H,0,0.5836566903,4.6145065825,0.5337765078 C,0,1.3225735563,0.8693358755,1.3002613531 H,0,1.2480725358,0.968939356,2.402874151 H,0,1.5149945881,-0.20331775,1.0993558431 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3933 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0888 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4089 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.0888 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4048 calculate D2E/DX2 analytically ! ! R7 R(3,17) 1.4905 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4064 calculate D2E/DX2 analytically ! ! R9 R(4,14) 1.5053 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3935 calculate D2E/DX2 analytically ! ! R11 R(5,9) 1.0898 calculate D2E/DX2 analytically ! ! R12 R(6,10) 1.0883 calculate D2E/DX2 analytically ! ! R13 R(11,12) 1.4641 calculate D2E/DX2 analytically ! ! R14 R(12,13) 1.6871 calculate D2E/DX2 analytically ! ! R15 R(12,17) 1.8229 calculate D2E/DX2 analytically ! ! R16 R(13,14) 1.4272 calculate D2E/DX2 analytically ! ! R17 R(14,15) 1.1119 calculate D2E/DX2 analytically ! ! R18 R(14,16) 1.111 calculate D2E/DX2 analytically ! ! R19 R(17,18) 1.1096 calculate D2E/DX2 analytically ! ! R20 R(17,19) 1.1081 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 119.9035 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 120.0724 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 120.0241 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 120.8172 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 119.561 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 119.6216 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 119.2028 calculate D2E/DX2 analytically ! ! A8 A(2,3,17) 117.8668 calculate D2E/DX2 analytically ! ! A9 A(4,3,17) 122.9201 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 119.531 calculate D2E/DX2 analytically ! ! A11 A(3,4,14) 123.7649 calculate D2E/DX2 analytically ! ! A12 A(5,4,14) 116.6833 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 120.8277 calculate D2E/DX2 analytically ! ! A14 A(4,5,9) 119.6644 calculate D2E/DX2 analytically ! ! A15 A(6,5,9) 119.5077 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 119.7176 calculate D2E/DX2 analytically ! ! A17 A(1,6,10) 120.1166 calculate D2E/DX2 analytically ! ! A18 A(5,6,10) 120.1656 calculate D2E/DX2 analytically ! ! A19 A(11,12,13) 109.7839 calculate D2E/DX2 analytically ! ! A20 A(11,12,17) 107.586 calculate D2E/DX2 analytically ! ! A21 A(13,12,17) 97.2116 calculate D2E/DX2 analytically ! ! A22 A(12,13,14) 117.8016 calculate D2E/DX2 analytically ! ! A23 A(4,14,13) 114.6814 calculate D2E/DX2 analytically ! ! A24 A(4,14,15) 110.5098 calculate D2E/DX2 analytically ! ! A25 A(4,14,16) 111.8328 calculate D2E/DX2 analytically ! ! A26 A(13,14,15) 107.8437 calculate D2E/DX2 analytically ! ! A27 A(13,14,16) 102.1898 calculate D2E/DX2 analytically ! ! A28 A(15,14,16) 109.3819 calculate D2E/DX2 analytically ! ! A29 A(3,17,12) 113.6889 calculate D2E/DX2 analytically ! ! A30 A(3,17,18) 109.634 calculate D2E/DX2 analytically ! ! A31 A(3,17,19) 110.953 calculate D2E/DX2 analytically ! ! A32 A(12,17,18) 107.4315 calculate D2E/DX2 analytically ! ! A33 A(12,17,19) 108.6217 calculate D2E/DX2 analytically ! ! A34 A(18,17,19) 106.183 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -0.0126 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -179.8407 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 179.8678 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) 0.0397 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 0.1092 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,10) 179.9557 calculate D2E/DX2 analytically ! ! D7 D(7,1,6,5) -179.7713 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,10) 0.0752 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) 0.0028 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,17) 178.8708 calculate D2E/DX2 analytically ! ! D11 D(8,2,3,4) 179.8308 calculate D2E/DX2 analytically ! ! D12 D(8,2,3,17) -1.3012 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) -0.0887 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,14) -178.3721 calculate D2E/DX2 analytically ! ! D15 D(17,3,4,5) -178.8965 calculate D2E/DX2 analytically ! ! D16 D(17,3,4,14) 2.8202 calculate D2E/DX2 analytically ! ! D17 D(2,3,17,12) 157.9801 calculate D2E/DX2 analytically ! ! D18 D(2,3,17,18) -81.7652 calculate D2E/DX2 analytically ! ! D19 D(2,3,17,19) 35.2016 calculate D2E/DX2 analytically ! ! D20 D(4,3,17,12) -23.1971 calculate D2E/DX2 analytically ! ! D21 D(4,3,17,18) 97.0577 calculate D2E/DX2 analytically ! ! D22 D(4,3,17,19) -145.9756 calculate D2E/DX2 analytically ! ! D23 D(3,4,5,6) 0.1876 calculate D2E/DX2 analytically ! ! D24 D(3,4,5,9) -179.6861 calculate D2E/DX2 analytically ! ! D25 D(14,4,5,6) 178.5904 calculate D2E/DX2 analytically ! ! D26 D(14,4,5,9) -1.2833 calculate D2E/DX2 analytically ! ! D27 D(3,4,14,13) -13.4546 calculate D2E/DX2 analytically ! ! D28 D(3,4,14,15) 108.6836 calculate D2E/DX2 analytically ! ! D29 D(3,4,14,16) -129.2049 calculate D2E/DX2 analytically ! ! D30 D(5,4,14,13) 168.2171 calculate D2E/DX2 analytically ! ! D31 D(5,4,14,15) -69.6448 calculate D2E/DX2 analytically ! ! D32 D(5,4,14,16) 52.4668 calculate D2E/DX2 analytically ! ! D33 D(4,5,6,1) -0.1977 calculate D2E/DX2 analytically ! ! D34 D(4,5,6,10) 179.9559 calculate D2E/DX2 analytically ! ! D35 D(9,5,6,1) 179.6762 calculate D2E/DX2 analytically ! ! D36 D(9,5,6,10) -0.1702 calculate D2E/DX2 analytically ! ! D37 D(11,12,13,14) 50.6714 calculate D2E/DX2 analytically ! ! D38 D(17,12,13,14) -60.9926 calculate D2E/DX2 analytically ! ! D39 D(11,12,17,3) -67.8084 calculate D2E/DX2 analytically ! ! D40 D(11,12,17,18) 170.7017 calculate D2E/DX2 analytically ! ! D41 D(11,12,17,19) 56.2416 calculate D2E/DX2 analytically ! ! D42 D(13,12,17,3) 45.6451 calculate D2E/DX2 analytically ! ! D43 D(13,12,17,18) -75.8448 calculate D2E/DX2 analytically ! ! D44 D(13,12,17,19) 169.6951 calculate D2E/DX2 analytically ! ! D45 D(12,13,14,4) 48.5548 calculate D2E/DX2 analytically ! ! D46 D(12,13,14,15) -75.0192 calculate D2E/DX2 analytically ! ! D47 D(12,13,14,16) 169.7533 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 -2.248173 0.740874 0.074450 2 6 0 -1.019447 0.387145 0.627996 3 6 0 0.045299 1.308830 0.670270 4 6 0 -0.143115 2.598256 0.145573 5 6 0 -1.386645 2.944639 -0.412559 6 6 0 -2.434242 2.026374 -0.447802 7 1 0 -3.062113 0.018253 0.046131 8 1 0 -0.880035 -0.615010 1.030230 9 1 0 -1.533584 3.942706 -0.824876 10 1 0 -3.392292 2.306124 -0.881624 11 8 0 3.009052 1.525200 -0.650344 12 16 0 2.773960 1.831879 0.761840 13 8 0 2.078445 3.362223 0.905757 14 6 0 0.932481 3.650530 0.105411 15 1 0 1.278461 3.814329 -0.938553 16 1 0 0.583657 4.614507 0.533777 17 6 0 1.322574 0.869336 1.300261 18 1 0 1.248073 0.968939 2.402874 19 1 0 1.514995 -0.203318 1.099356 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393307 0.000000 3 C 2.436716 1.408891 0.000000 4 C 2.808238 2.426871 1.404787 0.000000 5 C 2.415779 2.785384 2.428756 1.406364 0.000000 6 C 1.399957 2.417863 2.813019 2.434832 1.393525 7 H 1.088798 2.155721 3.422155 3.897032 3.403134 8 H 2.150287 1.088825 2.164941 3.413319 3.874195 9 H 3.401640 3.875202 3.415500 2.163960 1.089833 10 H 2.161734 3.404677 3.901282 3.420180 2.156465 11 O 5.364597 4.377000 3.251872 3.423607 4.625311 12 S 5.185038 4.061417 2.779849 3.078384 4.464089 13 O 5.126613 4.304088 2.899235 2.469180 3.730842 14 C 4.310872 3.838333 2.567044 1.505257 2.478895 15 H 4.786382 4.413621 3.222814 2.162184 2.852337 16 H 4.820298 4.522102 3.352008 2.178110 2.750654 17 C 3.777478 2.483849 1.490461 2.543760 3.818442 18 H 4.206816 2.937741 2.136377 3.112151 4.332642 19 H 4.012899 2.644659 2.151909 3.392322 4.540378 6 7 8 9 10 6 C 0.000000 7 H 2.161190 0.000000 8 H 3.402506 2.476073 0.000000 9 H 2.150744 4.300743 4.964002 0.000000 10 H 1.088265 2.490803 4.301121 2.477179 0.000000 11 O 5.470068 6.294045 4.746559 5.148819 6.452947 12 S 5.350367 6.153148 4.405789 5.052544 6.399105 13 O 4.897035 6.192449 4.958475 4.047074 5.851413 14 C 3.778723 5.399419 4.726027 2.651844 4.635227 15 H 4.149913 5.849818 5.306058 2.817268 4.908549 16 H 4.095075 5.886848 5.453137 2.603836 4.810422 17 C 4.302107 4.639252 2.669772 4.703132 5.390263 18 H 4.775350 5.003573 2.986953 5.196083 5.840289 19 H 4.791836 4.701945 2.431139 5.494180 5.856880 11 12 13 14 15 11 O 0.000000 12 S 1.464098 0.000000 13 O 2.581111 1.687130 0.000000 14 C 3.065997 2.670100 1.427203 0.000000 15 H 2.884115 3.009645 2.060547 1.111932 0.000000 16 H 4.102255 3.548586 1.985189 1.111048 1.814054 17 C 2.660682 1.822885 2.634665 3.052029 3.699624 18 H 3.568279 2.401248 2.942564 3.545259 4.388884 19 H 2.877747 2.416803 3.614974 4.022361 4.511154 16 17 18 19 16 H 0.000000 17 C 3.893559 0.000000 18 H 4.150317 1.109606 0.000000 19 H 4.939504 1.108140 1.773300 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 -2.958128 -0.860305 -0.129124 2 6 0 -1.718945 -1.443669 0.126646 3 6 0 -0.559161 -0.652425 0.244150 4 6 0 -0.662704 0.741134 0.100272 5 6 0 -1.917882 1.319821 -0.159554 6 6 0 -3.059506 0.528646 -0.272018 7 1 0 -3.846281 -1.483565 -0.219740 8 1 0 -1.646081 -2.524717 0.234196 9 1 0 -1.999873 2.400237 -0.276663 10 1 0 -4.025533 0.987882 -0.472555 11 8 0 2.224860 -0.318889 -1.402862 12 16 0 2.201704 -0.385787 0.059523 13 8 0 1.707892 1.098593 0.691326 14 6 0 0.512498 1.679072 0.170766 15 1 0 0.743813 2.090150 -0.836161 16 1 0 0.331007 2.516436 0.878092 17 6 0 0.727526 -1.342429 0.543823 18 1 0 0.801043 -1.537360 1.633696 19 1 0 0.770437 -2.333171 0.049290 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1488611 0.7369478 0.6156181 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.1239121162 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Exercise 3 TS comp\SJ1815outerC=Cproductendo.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) = -0.780082311234E-01 A.U. after 2 cycles NFock= 1 Conv=0.76D-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=2.54D-01 Max=2.87D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=4.89D-02 Max=3.80D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=1.11D-02 Max=1.09D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=3.41D-03 Max=2.38D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.09D-03 Max=1.05D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=2.84D-04 Max=2.79D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=8.52D-05 Max=7.68D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=2.11D-05 Max=2.31D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.27D-06 Max=5.92D-05 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=1.35D-06 Max=1.52D-05 NDo= 60 LinEq1: Iter= 10 NonCon= 8 RMS=3.02D-07 Max=3.57D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=1.01D-07 Max=1.15D-06 NDo= 60 LinEq1: Iter= 12 NonCon= 3 RMS=2.54D-08 Max=2.08D-07 NDo= 60 LinEq1: Iter= 13 NonCon= 0 RMS=4.25D-09 Max=4.03D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 13 iterations. Isotropic polarizability for W= 0.000000 90.82 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 -- -1.16457 -1.10357 -1.06581 -1.00318 -0.98081 Alpha occ. eigenvalues -- -0.92041 -0.86110 -0.81016 -0.78518 -0.70603 Alpha occ. eigenvalues -- -0.64944 -0.61641 -0.59020 -0.58772 -0.57237 Alpha occ. eigenvalues -- -0.54547 -0.53533 -0.52654 -0.51515 -0.48780 Alpha occ. eigenvalues -- -0.47461 -0.46801 -0.45089 -0.44568 -0.40965 Alpha occ. eigenvalues -- -0.39670 -0.35902 -0.34802 -0.32888 Alpha virt. eigenvalues -- 0.00404 0.00549 0.01029 0.02677 0.04947 Alpha virt. eigenvalues -- 0.09008 0.11159 0.12329 0.13721 0.16165 Alpha virt. eigenvalues -- 0.17055 0.17443 0.17825 0.18007 0.18554 Alpha virt. eigenvalues -- 0.19297 0.20042 0.20221 0.20677 0.20926 Alpha virt. eigenvalues -- 0.21087 0.21695 0.22032 0.22254 0.22630 Alpha virt. eigenvalues -- 0.22875 0.23400 0.26675 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.119028 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.201240 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.896908 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.092853 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.142134 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.158028 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.854401 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.847928 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.852361 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.850816 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 6.691673 0.000000 12 S 0.000000 0.000000 0.000000 0.000000 0.000000 4.784039 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 6.572244 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.019406 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.852869 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.844782 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.607022 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.805154 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 O 0.000000 12 S 0.000000 13 O 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 C 0.000000 18 H 0.000000 19 H 0.807115 Mulliken charges: 1 1 C -0.119028 2 C -0.201240 3 C 0.103092 4 C -0.092853 5 C -0.142134 6 C -0.158028 7 H 0.145599 8 H 0.152072 9 H 0.147639 10 H 0.149184 11 O -0.691673 12 S 1.215961 13 O -0.572244 14 C -0.019406 15 H 0.147131 16 H 0.155218 17 C -0.607022 18 H 0.194846 19 H 0.192885 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.026572 2 C -0.049168 3 C 0.103092 4 C -0.092853 5 C 0.005505 6 C -0.008843 11 O -0.691673 12 S 1.215961 13 O -0.572244 14 C 0.282943 17 C -0.219291 APT charges: 1 1 C -0.133443 2 C -0.242728 3 C 0.192426 4 C -0.109847 5 C -0.124391 6 C -0.241868 7 H 0.180705 8 H 0.178508 9 H 0.170479 10 H 0.188376 11 O -0.775241 12 S 1.564382 13 O -0.781121 14 C 0.083919 15 H 0.113398 16 H 0.131718 17 C -0.813948 18 H 0.200797 19 H 0.217889 Sum of APT charges = 0.00001 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.047263 2 C -0.064220 3 C 0.192426 4 C -0.109847 5 C 0.046088 6 C -0.053492 11 O -0.775241 12 S 1.564382 13 O -0.781121 14 C 0.329035 17 C -0.395262 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.4432 Y= -0.9235 Z= 2.6684 Tot= 3.1711 N-N= 3.431239121162D+02 E-N=-6.145785814615D+02 KE=-3.440779468164D+01 Exact polarizability: 119.837 0.598 102.524 1.176 -0.677 50.093 Approx polarizability: 87.921 -0.837 93.849 2.996 -0.608 44.293 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -1.4850 -0.3148 -0.1031 0.1237 1.3709 2.1447 Low frequencies --- 28.1115 97.2862 141.3824 Diagonal vibrational polarizability: 182.3262906 48.5658775 58.4450984 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 -- 28.1108 97.2862 141.3824 Red. masses -- 4.1159 5.3562 2.9728 Frc consts -- 0.0019 0.0299 0.0350 IR Inten -- 5.6928 9.0463 11.4312 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.03 0.13 -0.01 0.02 0.14 0.04 0.00 -0.07 2 6 -0.05 0.01 0.02 -0.04 0.01 0.22 0.04 -0.02 -0.11 3 6 -0.03 -0.01 -0.09 0.01 -0.03 0.05 0.03 -0.01 -0.03 4 6 -0.02 -0.01 -0.09 0.05 -0.04 -0.08 0.03 -0.01 -0.02 5 6 -0.04 0.01 0.03 0.09 -0.03 -0.24 0.02 0.01 0.09 6 6 -0.06 0.03 0.14 0.06 0.00 -0.14 0.02 0.01 0.09 7 1 -0.09 0.04 0.22 -0.05 0.05 0.29 0.05 -0.01 -0.15 8 1 -0.06 0.01 0.02 -0.09 0.02 0.41 0.05 -0.03 -0.20 9 1 -0.03 0.01 0.03 0.14 -0.05 -0.42 0.01 0.02 0.18 10 1 -0.07 0.04 0.22 0.09 0.00 -0.27 0.00 0.02 0.19 11 8 0.25 0.06 0.08 -0.14 0.29 -0.03 -0.18 0.11 0.03 12 16 0.03 0.00 0.08 -0.01 -0.02 -0.03 -0.01 -0.02 0.03 13 8 -0.08 -0.01 0.02 -0.03 -0.10 0.19 -0.02 -0.01 0.06 14 6 0.00 -0.04 -0.19 0.06 -0.05 0.01 0.08 -0.05 -0.22 15 1 0.09 -0.24 -0.26 0.20 -0.10 0.02 0.17 -0.39 -0.34 16 1 -0.01 0.11 -0.37 0.00 -0.03 -0.04 0.10 0.19 -0.50 17 6 -0.02 -0.06 -0.21 0.01 -0.07 -0.06 0.01 0.01 0.11 18 1 -0.07 -0.31 -0.25 0.07 -0.17 -0.08 -0.04 0.16 0.14 19 1 -0.01 0.05 -0.43 -0.02 -0.02 -0.16 0.03 -0.06 0.25 4 5 6 A A A Frequencies -- 225.5201 254.8870 294.4484 Red. masses -- 3.1021 3.3814 7.3320 Frc consts -- 0.0930 0.1294 0.3745 IR Inten -- 5.3614 3.3063 19.5802 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 -0.16 -0.04 0.00 0.00 -0.11 0.06 0.00 2 6 -0.04 0.02 0.16 -0.03 0.01 0.00 -0.16 -0.08 -0.05 3 6 -0.03 0.01 0.18 -0.05 0.02 0.02 -0.08 -0.19 0.01 4 6 -0.04 0.01 0.18 -0.06 0.02 0.00 0.06 -0.19 0.02 5 6 -0.03 0.01 0.16 -0.06 0.01 -0.01 0.12 -0.07 -0.01 6 6 0.02 -0.01 -0.16 -0.06 -0.01 0.01 0.02 0.07 0.02 7 1 0.05 -0.03 -0.38 -0.04 -0.02 0.00 -0.19 0.16 0.01 8 1 -0.07 0.03 0.28 -0.02 0.01 0.00 -0.27 -0.09 -0.12 9 1 -0.04 0.03 0.28 -0.07 0.01 -0.02 0.24 -0.06 -0.05 10 1 0.06 -0.02 -0.38 -0.07 -0.01 0.03 0.07 0.19 0.06 11 8 0.06 0.05 -0.02 0.22 0.13 -0.06 0.03 0.28 0.09 12 16 0.00 -0.01 -0.02 0.04 -0.07 -0.08 -0.03 -0.03 0.07 13 8 0.01 0.01 -0.05 -0.03 -0.11 0.03 0.23 0.18 -0.32 14 6 0.01 -0.03 -0.08 0.00 -0.06 0.01 -0.03 -0.07 0.02 15 1 -0.05 -0.27 -0.20 0.03 -0.06 0.02 -0.29 0.16 0.05 16 1 0.11 0.15 -0.27 0.04 -0.05 0.02 -0.08 -0.23 0.21 17 6 0.00 -0.03 -0.04 -0.02 0.13 0.16 -0.04 -0.08 0.09 18 1 0.11 -0.22 -0.09 0.03 0.61 0.26 -0.04 0.01 0.10 19 1 -0.07 0.05 -0.22 -0.05 -0.08 0.61 0.06 -0.11 0.17 7 8 9 A A A Frequencies -- 339.0215 393.0418 410.0975 Red. masses -- 5.8867 9.0002 2.4855 Frc consts -- 0.3986 0.8192 0.2463 IR Inten -- 20.3754 26.2808 12.1089 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 -0.14 0.02 0.19 0.04 -0.02 -0.02 0.00 0.06 2 6 0.15 0.05 0.01 0.13 -0.05 0.00 0.02 0.00 -0.16 3 6 0.03 0.22 -0.02 0.09 -0.05 0.13 -0.03 0.03 0.18 4 6 -0.01 0.21 -0.03 0.12 -0.04 0.00 -0.05 0.03 0.20 5 6 -0.11 0.02 -0.02 0.20 0.03 -0.02 0.00 -0.01 -0.15 6 6 -0.02 -0.14 0.01 0.20 0.05 0.11 -0.03 0.00 0.03 7 1 0.16 -0.24 0.04 0.17 0.08 -0.13 -0.02 0.00 0.12 8 1 0.32 0.06 0.03 0.10 -0.06 -0.09 0.09 -0.04 -0.55 9 1 -0.28 0.01 -0.05 0.25 0.03 -0.11 0.06 -0.05 -0.54 10 1 -0.08 -0.26 0.02 0.18 0.07 0.24 -0.03 -0.01 0.05 11 8 -0.02 0.16 0.08 0.22 0.02 -0.04 0.01 0.00 -0.01 12 16 -0.07 -0.19 0.06 -0.31 -0.01 -0.07 0.01 0.00 -0.01 13 8 0.10 -0.02 -0.16 -0.25 0.01 -0.01 0.02 0.00 0.00 14 6 0.07 0.13 0.01 -0.09 0.17 -0.05 0.01 -0.03 0.00 15 1 0.04 0.26 0.07 -0.09 0.24 -0.01 -0.05 -0.26 -0.12 16 1 0.20 0.02 0.18 -0.16 0.14 -0.03 0.12 0.14 -0.17 17 6 -0.10 0.00 -0.05 -0.02 -0.20 0.10 0.00 0.00 0.00 18 1 -0.18 -0.19 -0.08 0.12 -0.14 0.10 0.11 -0.19 -0.05 19 1 -0.26 0.04 -0.18 -0.07 -0.24 0.19 -0.06 0.08 -0.18 10 11 12 A A A Frequencies -- 437.0585 454.8068 568.7323 Red. masses -- 6.2547 2.7003 6.2531 Frc consts -- 0.7039 0.3291 1.1917 IR Inten -- 21.7574 1.4309 1.5771 Atom AN X Y Z X Y Z X Y Z 1 6 0.11 0.14 -0.08 0.02 0.05 0.19 -0.22 0.02 0.00 2 6 0.08 0.10 0.03 0.06 -0.01 -0.08 -0.03 0.31 -0.07 3 6 0.14 -0.02 0.12 0.06 -0.02 -0.13 0.18 0.00 0.05 4 6 -0.11 -0.05 -0.06 -0.04 0.00 0.12 0.14 0.01 -0.03 5 6 -0.07 0.07 -0.06 -0.01 0.04 0.09 -0.04 -0.29 0.06 6 6 -0.10 0.14 0.07 0.05 0.02 -0.19 -0.25 -0.03 -0.08 7 1 0.17 0.06 -0.25 -0.04 0.08 0.57 -0.09 -0.17 0.13 8 1 -0.02 0.09 0.02 0.04 -0.02 -0.19 -0.05 0.28 -0.11 9 1 0.05 0.07 -0.12 0.00 0.06 0.23 -0.06 -0.26 0.17 10 1 -0.15 0.09 0.24 0.10 -0.04 -0.56 -0.14 0.14 -0.14 11 8 -0.09 0.07 0.04 -0.01 0.01 0.02 0.03 0.00 -0.03 12 16 0.16 -0.06 0.04 0.00 -0.02 0.01 -0.01 -0.01 -0.03 13 8 -0.22 -0.13 -0.17 -0.07 -0.01 -0.05 0.01 0.06 0.06 14 6 -0.21 -0.03 -0.02 -0.06 0.01 0.00 0.08 0.16 -0.02 15 1 -0.28 0.24 0.08 -0.14 -0.09 -0.07 0.14 0.18 0.01 16 1 -0.16 -0.22 0.25 0.02 0.08 -0.07 0.02 0.15 -0.03 17 6 0.16 -0.11 0.05 0.03 -0.03 0.00 0.10 -0.21 0.10 18 1 0.19 -0.27 0.01 -0.06 0.13 0.04 0.16 -0.22 0.09 19 1 0.08 -0.04 -0.09 0.07 -0.10 0.16 0.06 -0.21 0.12 13 14 15 A A A Frequencies -- 613.9092 639.2568 663.3162 Red. masses -- 6.2149 3.4109 5.8499 Frc consts -- 1.3800 0.8212 1.5165 IR Inten -- 36.0490 25.9615 68.4785 Atom AN X Y Z X Y Z X Y Z 1 6 -0.20 -0.12 0.01 0.02 0.01 0.08 -0.02 0.00 -0.06 2 6 -0.15 -0.04 -0.05 0.03 -0.01 -0.08 0.02 0.10 0.06 3 6 -0.14 0.03 0.09 -0.03 0.03 0.19 0.08 0.00 -0.19 4 6 0.17 0.06 0.02 0.00 -0.02 -0.22 0.01 0.04 0.19 5 6 0.18 -0.07 0.07 -0.05 0.05 0.07 0.02 -0.07 -0.05 6 6 0.19 -0.10 0.02 -0.01 0.00 -0.08 -0.05 -0.02 0.05 7 1 -0.28 0.02 -0.01 0.00 0.01 0.22 0.05 -0.09 -0.12 8 1 -0.02 -0.05 -0.24 0.09 -0.04 -0.36 -0.01 0.12 0.34 9 1 0.07 -0.08 0.04 -0.10 0.07 0.39 0.05 -0.09 -0.32 10 1 0.30 0.09 -0.10 -0.01 -0.06 -0.20 -0.04 0.04 0.13 11 8 -0.05 0.02 0.02 0.02 0.01 0.00 0.00 0.01 0.05 12 16 0.13 0.02 0.02 -0.05 0.10 0.01 -0.09 0.18 0.05 13 8 -0.21 -0.17 -0.10 0.07 -0.14 -0.04 0.03 -0.32 -0.17 14 6 0.03 0.24 -0.07 0.06 -0.12 -0.04 0.09 -0.08 0.03 15 1 0.03 0.48 0.05 0.19 0.14 0.10 0.03 -0.23 -0.06 16 1 0.13 0.07 0.18 0.00 -0.32 0.19 0.46 -0.01 0.02 17 6 -0.08 0.08 -0.01 -0.03 0.00 0.10 0.01 -0.03 -0.02 18 1 -0.05 0.07 -0.02 0.11 -0.34 0.00 -0.12 0.21 0.04 19 1 -0.12 0.12 -0.07 -0.06 0.15 -0.23 0.17 -0.10 0.19 16 17 18 A A A Frequencies -- 747.0074 792.7511 828.0828 Red. masses -- 4.9280 1.2673 4.6010 Frc consts -- 1.6202 0.4693 1.8589 IR Inten -- 22.7529 47.8398 13.0796 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.05 -0.02 0.01 0.02 0.06 -0.19 -0.15 0.01 2 6 -0.03 -0.05 -0.01 0.00 -0.02 0.05 -0.02 0.28 -0.01 3 6 -0.03 0.01 -0.08 -0.01 -0.01 -0.01 0.10 0.10 -0.04 4 6 -0.06 0.08 0.02 0.00 0.01 -0.02 -0.03 -0.02 -0.03 5 6 -0.06 0.16 -0.05 -0.03 0.02 0.04 0.06 0.12 0.02 6 6 0.06 -0.03 0.01 -0.03 0.01 0.05 0.23 -0.11 0.08 7 1 -0.07 0.02 0.15 0.11 -0.04 -0.52 -0.11 -0.16 -0.28 8 1 -0.03 -0.03 0.27 0.05 -0.06 -0.39 0.22 0.27 -0.09 9 1 -0.17 0.15 0.03 0.03 -0.02 -0.36 0.01 0.08 -0.17 10 1 -0.03 -0.13 0.18 0.05 -0.07 -0.53 0.31 -0.02 -0.25 11 8 0.02 0.01 -0.06 0.00 0.00 0.01 0.01 0.00 -0.01 12 16 0.12 0.08 -0.04 0.01 0.01 0.00 -0.02 -0.01 -0.01 13 8 0.03 0.03 0.02 0.01 0.00 0.01 -0.02 0.06 0.00 14 6 0.01 0.06 0.02 0.02 0.02 -0.03 -0.12 -0.24 0.03 15 1 0.02 -0.06 -0.03 0.07 0.13 0.04 -0.18 -0.24 -0.01 16 1 0.11 0.15 -0.07 -0.03 -0.06 0.06 -0.26 -0.22 -0.01 17 6 -0.21 -0.38 0.19 -0.02 -0.06 -0.04 0.03 0.00 0.05 18 1 -0.31 -0.39 0.14 -0.04 0.16 0.01 -0.03 -0.14 0.02 19 1 -0.22 -0.32 0.15 -0.01 -0.15 0.17 -0.02 0.04 -0.07 19 20 21 A A A Frequencies -- 854.8417 873.4621 897.4941 Red. masses -- 1.9681 2.7171 1.4065 Frc consts -- 0.8473 1.2214 0.6675 IR Inten -- 41.3028 16.6223 10.1502 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.04 -0.02 0.10 0.03 0.01 0.02 -0.01 -0.06 2 6 -0.03 0.01 0.02 0.06 0.09 0.04 0.02 0.01 -0.09 3 6 0.00 -0.02 0.09 -0.02 0.09 0.05 -0.01 0.01 0.05 4 6 -0.04 0.03 -0.02 0.06 -0.05 0.01 0.00 0.00 0.00 5 6 -0.02 0.10 -0.05 0.06 -0.15 -0.02 -0.02 0.01 0.09 6 6 0.05 -0.04 -0.04 -0.01 0.02 -0.04 0.00 0.00 0.03 7 1 -0.10 0.01 0.11 0.16 -0.07 0.05 -0.05 0.02 0.43 8 1 0.00 -0.02 -0.20 0.19 0.07 -0.25 -0.06 0.06 0.51 9 1 -0.16 0.12 0.26 0.11 -0.10 0.32 0.09 -0.05 -0.53 10 1 -0.03 -0.03 0.31 -0.03 0.08 0.26 0.03 -0.02 -0.18 11 8 -0.02 -0.01 0.05 -0.01 0.00 0.01 -0.01 0.00 0.02 12 16 -0.02 0.01 0.01 0.04 0.03 0.00 0.00 0.01 0.00 13 8 0.03 0.00 0.00 -0.02 0.03 0.00 0.00 0.01 0.02 14 6 0.02 0.02 0.01 -0.06 -0.11 0.00 0.01 -0.03 -0.06 15 1 0.04 0.00 0.00 -0.12 -0.08 -0.01 0.04 0.19 0.05 16 1 0.05 0.04 -0.01 -0.16 -0.12 0.01 -0.11 -0.19 0.12 17 6 0.10 -0.10 -0.15 -0.22 -0.03 -0.11 -0.02 -0.02 -0.05 18 1 0.38 0.47 -0.03 -0.22 0.38 -0.02 0.12 0.18 -0.02 19 1 0.02 -0.33 0.40 -0.43 -0.16 0.22 -0.12 -0.10 0.11 22 23 24 A A A Frequencies -- 943.8413 971.1576 984.4236 Red. masses -- 1.6089 1.7347 1.7162 Frc consts -- 0.8444 0.9640 0.9799 IR Inten -- 2.2880 8.7287 0.4720 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 -0.04 0.02 0.00 -0.10 0.02 -0.01 -0.13 2 6 -0.02 0.01 0.10 -0.01 0.01 0.09 -0.01 0.01 0.07 3 6 0.01 -0.01 -0.06 0.00 0.00 0.00 0.00 0.00 -0.02 4 6 -0.02 0.01 0.08 0.02 -0.01 -0.12 -0.01 0.00 0.06 5 6 -0.02 0.02 0.05 0.00 0.00 0.10 0.01 0.00 -0.11 6 6 0.02 -0.01 -0.09 0.00 0.00 0.00 -0.02 0.01 0.15 7 1 -0.04 0.01 0.19 -0.08 0.05 0.47 -0.09 0.04 0.52 8 1 0.08 -0.04 -0.47 0.06 -0.04 -0.41 0.04 -0.02 -0.25 9 1 0.03 -0.01 -0.29 0.08 -0.05 -0.43 -0.08 0.05 0.43 10 1 -0.09 0.03 0.50 0.02 0.02 -0.01 0.09 -0.06 -0.58 11 8 0.01 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 -0.01 12 16 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 8 0.00 0.01 0.03 0.01 -0.02 -0.03 0.00 0.01 0.01 14 6 0.04 -0.03 -0.11 -0.05 0.04 0.13 0.02 -0.01 -0.05 15 1 0.05 0.35 0.08 -0.01 -0.38 -0.08 -0.01 0.14 0.03 16 1 -0.12 -0.29 0.22 0.10 0.33 -0.25 -0.03 -0.12 0.09 17 6 0.02 0.01 0.03 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.17 -0.10 0.02 -0.04 -0.01 0.00 -0.06 -0.02 0.01 19 1 0.15 0.04 -0.05 0.01 0.01 0.00 0.06 0.00 0.00 25 26 27 A A A Frequencies -- 1057.9070 1070.1629 1092.7928 Red. masses -- 2.3513 5.3065 1.7014 Frc consts -- 1.5504 3.5806 1.1971 IR Inten -- 96.1941 124.1194 39.3668 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.07 0.00 -0.05 0.18 -0.02 -0.01 0.05 -0.01 2 6 -0.08 -0.04 0.02 0.17 0.05 0.03 0.04 0.00 0.03 3 6 0.06 0.07 -0.09 -0.11 -0.17 -0.03 -0.02 -0.04 -0.07 4 6 0.05 -0.05 0.03 -0.12 0.16 -0.03 -0.04 0.05 0.00 5 6 -0.07 -0.01 -0.01 0.17 0.00 0.03 0.05 -0.02 0.01 6 6 0.01 0.08 -0.01 -0.04 -0.19 0.01 0.00 -0.05 0.00 7 1 -0.12 0.14 -0.03 0.27 -0.29 0.07 0.05 -0.03 0.00 8 1 0.13 -0.04 -0.10 -0.38 0.00 -0.10 -0.16 -0.03 -0.10 9 1 0.15 0.01 -0.01 -0.40 -0.05 -0.06 -0.13 -0.04 -0.03 10 1 -0.07 -0.09 0.00 0.17 0.25 0.00 0.07 0.11 0.00 11 8 -0.01 -0.01 0.19 -0.01 -0.01 0.27 0.00 0.00 -0.13 12 16 0.00 0.01 -0.09 0.01 0.00 -0.14 0.00 0.00 0.08 13 8 -0.01 0.00 0.00 -0.06 0.05 -0.02 0.00 0.00 0.00 14 6 0.02 0.00 0.00 0.06 -0.08 0.02 -0.01 -0.01 -0.01 15 1 -0.03 0.01 -0.01 0.06 0.06 0.06 -0.02 0.01 0.00 16 1 -0.06 -0.01 -0.01 0.08 -0.04 0.03 0.07 -0.04 0.05 17 6 0.00 0.01 0.06 -0.06 0.00 0.03 -0.01 0.01 0.03 18 1 0.66 -0.13 -0.05 0.13 -0.10 -0.02 0.71 -0.06 -0.04 19 1 -0.58 0.05 -0.09 0.17 0.09 -0.13 -0.59 -0.01 -0.02 28 29 30 A A A Frequencies -- 1114.4153 1151.4827 1155.3944 Red. masses -- 5.7862 1.2202 1.3544 Frc consts -- 4.2339 0.9532 1.0653 IR Inten -- 37.1759 4.8442 4.0962 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.03 0.00 -0.01 -0.03 0.00 -0.07 -0.06 -0.01 2 6 0.02 0.11 -0.01 0.00 0.04 0.00 0.05 -0.05 0.01 3 6 0.05 -0.09 0.00 0.01 -0.04 0.01 -0.02 0.00 -0.01 4 6 -0.10 -0.10 0.04 -0.01 -0.06 -0.03 -0.03 0.00 0.01 5 6 0.01 0.00 -0.01 0.01 0.05 0.00 0.04 0.05 0.00 6 6 0.09 -0.05 0.02 -0.01 0.00 0.00 -0.08 0.05 -0.02 7 1 0.08 -0.05 0.02 0.18 -0.29 0.06 0.17 -0.40 0.06 8 1 -0.24 0.07 -0.05 -0.03 0.03 -0.02 0.48 -0.02 0.08 9 1 -0.07 -0.01 0.03 0.28 0.07 0.01 0.39 0.09 0.06 10 1 0.07 -0.07 0.02 -0.08 -0.15 0.00 0.16 0.52 -0.02 11 8 0.00 0.00 0.06 0.00 0.00 0.01 0.00 0.00 0.00 12 16 0.00 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 13 8 0.28 -0.18 0.09 0.01 0.00 0.05 0.01 -0.01 -0.01 14 6 -0.33 0.26 -0.15 0.00 0.04 -0.03 -0.02 0.02 0.00 15 1 0.26 0.10 0.00 -0.59 0.07 -0.14 0.19 -0.01 0.04 16 1 -0.61 0.10 -0.18 0.58 0.00 0.17 -0.15 0.01 -0.04 17 6 -0.09 0.05 0.00 -0.04 0.01 0.00 0.00 -0.01 0.01 18 1 0.05 0.05 -0.01 0.04 0.06 0.00 0.09 0.01 0.00 19 1 -0.03 0.10 -0.12 0.01 0.04 -0.07 0.02 0.00 -0.01 31 32 33 A A A Frequencies -- 1162.4741 1204.4206 1234.9905 Red. masses -- 1.3675 1.1580 1.1518 Frc consts -- 1.0888 0.9897 1.0350 IR Inten -- 22.1730 39.4547 44.0794 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.00 0.01 0.01 0.00 -0.01 0.03 0.00 2 6 0.02 -0.06 0.01 -0.01 0.02 0.00 0.02 0.02 0.00 3 6 0.00 0.06 0.00 -0.03 0.00 -0.02 -0.06 -0.01 -0.01 4 6 -0.02 0.06 -0.03 0.02 0.01 0.00 -0.01 0.03 0.00 5 6 -0.01 -0.07 0.01 0.00 -0.01 0.00 0.05 -0.01 0.01 6 6 0.02 0.01 0.00 0.00 0.00 0.00 -0.02 -0.02 0.00 7 1 -0.26 0.38 -0.08 -0.06 0.12 -0.02 -0.14 0.21 -0.04 8 1 0.27 -0.03 0.05 0.26 0.04 0.02 0.35 0.05 0.05 9 1 -0.26 -0.09 -0.05 -0.05 -0.01 -0.01 0.28 0.01 0.04 10 1 0.24 0.48 -0.01 -0.07 -0.15 0.00 -0.19 -0.39 0.00 11 8 0.00 0.00 0.02 0.00 0.00 -0.01 0.00 0.00 0.00 12 16 0.00 0.00 -0.01 0.00 -0.01 0.01 0.01 0.00 0.00 13 8 0.04 -0.01 0.04 -0.01 0.00 0.00 0.00 0.00 0.00 14 6 -0.07 -0.01 -0.04 -0.01 -0.01 0.00 -0.02 0.01 -0.01 15 1 -0.42 0.00 -0.11 0.02 0.01 0.01 0.04 -0.08 -0.03 16 1 0.29 -0.07 0.13 -0.03 0.01 -0.02 -0.01 -0.05 0.07 17 6 0.03 -0.02 0.00 -0.07 -0.07 0.04 -0.04 0.04 -0.02 18 1 -0.02 -0.05 0.00 0.40 0.48 0.08 0.24 -0.42 -0.12 19 1 0.10 -0.04 0.06 0.45 0.22 -0.46 0.27 -0.16 0.39 34 35 36 A A A Frequencies -- 1242.6923 1245.3186 1275.7958 Red. masses -- 1.1666 1.2191 1.4363 Frc consts -- 1.0614 1.1139 1.3774 IR Inten -- 19.1354 4.0889 45.7203 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 -0.01 0.03 -0.01 0.01 0.05 -0.04 0.01 2 6 0.05 0.01 0.01 -0.05 0.00 -0.01 -0.01 0.03 0.00 3 6 0.03 -0.04 0.01 -0.03 0.03 -0.01 0.06 0.01 0.01 4 6 -0.06 -0.02 0.00 0.06 0.01 0.01 -0.07 -0.04 0.00 5 6 0.01 0.00 0.00 -0.02 0.00 0.00 -0.08 -0.03 -0.01 6 6 -0.01 -0.03 0.00 0.01 0.04 0.00 0.05 -0.01 0.01 7 1 -0.24 0.32 -0.07 0.21 -0.28 0.06 -0.02 0.06 -0.01 8 1 0.14 0.01 0.02 -0.02 0.00 0.00 -0.32 0.00 -0.05 9 1 0.27 0.02 0.04 -0.29 -0.03 -0.05 0.20 -0.01 0.04 10 1 -0.04 -0.08 0.00 0.03 0.06 0.00 0.22 0.35 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 13 8 0.00 0.01 0.00 0.01 -0.02 0.01 -0.03 0.04 -0.01 14 6 -0.01 -0.05 0.00 -0.03 -0.07 0.01 0.00 0.01 0.00 15 1 0.14 0.48 0.25 -0.18 0.47 0.18 0.48 -0.03 0.10 16 1 0.27 0.31 -0.33 0.00 0.30 -0.42 0.41 -0.01 0.14 17 6 0.01 0.00 0.00 -0.02 0.01 -0.01 -0.10 0.02 -0.02 18 1 -0.17 0.11 0.03 0.20 -0.21 -0.06 0.24 -0.11 -0.05 19 1 -0.25 0.04 -0.11 0.27 -0.08 0.21 0.35 -0.03 0.12 37 38 39 A A A Frequencies -- 1282.0941 1304.2735 1347.7514 Red. masses -- 2.0768 1.3122 4.2161 Frc consts -- 2.0113 1.3152 4.5121 IR Inten -- 32.9477 16.4698 1.8415 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 0.00 -0.03 0.00 -0.14 -0.11 -0.01 2 6 -0.01 -0.06 0.00 0.05 0.00 0.01 0.14 -0.11 0.03 3 6 -0.06 0.13 -0.02 0.04 0.01 0.00 0.24 -0.05 0.05 4 6 0.05 0.16 -0.01 -0.04 0.01 -0.01 0.21 0.05 0.03 5 6 0.03 -0.05 0.01 -0.03 0.01 0.00 0.10 0.15 0.00 6 6 -0.01 -0.01 0.00 -0.02 -0.04 0.00 -0.16 0.07 -0.03 7 1 0.06 -0.10 0.02 -0.17 0.21 -0.05 -0.32 0.16 -0.07 8 1 -0.60 -0.10 -0.09 -0.34 -0.03 -0.05 -0.42 -0.15 -0.05 9 1 0.65 0.02 0.11 0.33 0.04 0.05 -0.45 0.10 -0.08 10 1 -0.08 -0.16 0.00 0.09 0.18 0.00 -0.24 -0.11 -0.03 11 8 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 12 16 -0.01 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 13 8 0.03 0.00 0.02 0.00 -0.03 0.00 0.00 0.01 0.00 14 6 -0.14 -0.07 -0.03 0.11 0.02 0.03 -0.13 -0.06 -0.02 15 1 0.06 0.01 0.03 -0.50 0.07 -0.09 0.14 -0.09 0.01 16 1 0.09 -0.04 0.02 -0.52 0.05 -0.20 0.14 -0.07 0.09 17 6 0.09 -0.07 0.02 -0.06 0.01 -0.01 -0.17 0.07 -0.03 18 1 -0.01 0.10 0.04 0.12 -0.02 -0.02 0.07 0.00 -0.04 19 1 0.09 0.01 -0.09 0.18 0.00 0.04 0.13 0.03 0.03 40 41 42 A A A Frequencies -- 1477.8575 1535.3671 1645.0866 Red. masses -- 4.6878 4.9080 10.4044 Frc consts -- 6.0324 6.8168 16.5900 IR Inten -- 18.4888 35.5393 0.9155 Atom AN X Y Z X Y Z X Y Z 1 6 0.20 -0.12 0.04 0.00 0.23 -0.02 0.08 0.20 0.00 2 6 0.01 0.18 -0.02 -0.20 -0.08 -0.03 -0.26 -0.13 -0.03 3 6 -0.24 -0.11 -0.03 0.23 -0.16 0.05 0.17 0.44 -0.01 4 6 0.26 -0.05 0.05 0.17 0.19 0.01 -0.11 -0.32 0.01 5 6 -0.06 0.17 -0.03 -0.20 0.04 -0.04 0.34 0.19 0.04 6 6 -0.17 -0.17 -0.01 0.04 -0.22 0.03 -0.26 -0.40 -0.01 7 1 -0.22 0.47 -0.08 0.21 -0.14 0.05 0.07 0.06 0.01 8 1 -0.05 0.14 -0.02 0.49 -0.01 0.08 0.03 -0.04 0.01 9 1 0.09 0.15 0.00 0.48 0.09 0.07 -0.18 0.07 -0.03 10 1 0.17 0.52 -0.02 0.18 0.15 0.02 0.02 0.14 -0.01 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 -0.07 -0.01 -0.01 -0.04 -0.05 0.00 0.02 0.04 0.00 15 1 0.06 -0.04 -0.01 -0.08 -0.06 -0.04 0.08 0.05 0.06 16 1 0.07 -0.02 0.05 -0.11 -0.05 0.02 0.12 0.04 -0.03 17 6 0.08 0.00 0.01 -0.07 0.05 -0.02 0.00 -0.03 0.00 18 1 -0.03 -0.04 0.00 -0.07 0.03 0.01 0.07 0.01 0.00 19 1 -0.12 0.00 0.00 -0.09 0.02 -0.03 0.20 0.00 0.04 43 44 45 A A A Frequencies -- 1647.6070 2648.0016 2663.4649 Red. masses -- 10.6715 1.0840 1.0861 Frc consts -- 17.0680 4.4784 4.5394 IR Inten -- 16.7427 51.2230 102.2853 Atom AN X Y Z X Y Z X Y Z 1 6 -0.34 0.33 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.41 -0.11 0.08 0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.19 0.23 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.26 -0.36 0.08 0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.35 0.06 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.15 -0.12 0.04 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.04 -0.15 0.02 0.00 0.00 0.00 0.00 0.00 0.00 8 1 -0.16 -0.09 -0.02 0.00 0.00 0.00 0.00 0.01 0.00 9 1 0.06 0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.08 -0.07 0.02 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.03 0.00 -0.02 0.01 0.08 0.00 0.00 0.00 15 1 0.10 0.01 0.02 0.17 0.34 -0.73 0.00 0.00 -0.01 16 1 0.15 0.03 0.01 0.09 -0.45 -0.33 0.00 0.00 0.00 17 6 0.03 -0.03 0.01 0.00 0.00 0.00 0.00 0.04 0.08 18 1 0.06 -0.02 -0.03 0.00 0.00 0.01 -0.06 0.16 -0.71 19 1 0.08 0.00 0.05 0.00 0.00 0.00 0.04 -0.62 -0.27 46 47 48 A A A Frequencies -- 2711.6528 2732.1350 2747.7677 Red. masses -- 1.0454 1.0481 1.0695 Frc consts -- 4.5290 4.6096 4.7578 IR Inten -- 65.6330 102.8116 26.0381 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.02 0.00 2 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 -0.03 0.00 3 6 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 4 6 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.02 -0.01 7 1 -0.01 -0.01 0.00 0.00 0.00 0.00 -0.38 -0.27 -0.04 8 1 0.00 0.00 0.00 -0.01 0.11 -0.01 -0.02 0.35 -0.04 9 1 0.00 0.05 -0.01 0.00 -0.01 0.00 -0.05 0.61 -0.07 10 1 0.00 0.00 0.00 0.02 -0.01 0.00 0.45 -0.22 0.09 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 8 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.06 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 -0.12 -0.20 0.52 0.01 0.01 -0.02 0.00 0.01 -0.02 16 1 0.15 -0.62 -0.51 -0.01 0.03 0.02 0.00 0.02 0.02 17 6 0.00 0.00 0.00 -0.01 0.05 -0.02 0.00 0.00 0.00 18 1 0.00 0.00 0.03 0.05 -0.11 0.67 0.00 0.00 -0.03 19 1 0.00 -0.03 -0.02 0.03 -0.64 -0.33 0.00 0.04 0.02 49 50 51 A A A Frequencies -- 2752.5014 2757.7745 2767.3022 Red. masses -- 1.0700 1.0716 1.0792 Frc consts -- 4.7762 4.8018 4.8692 IR Inten -- 46.3015 206.0847 130.5456 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.02 0.00 -0.01 -0.02 0.00 -0.04 -0.03 0.00 2 6 -0.01 0.03 0.00 0.00 -0.05 0.00 0.00 -0.04 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 -0.05 0.01 0.01 -0.02 0.00 0.00 0.03 0.00 6 6 -0.01 0.00 0.00 0.04 -0.02 0.01 -0.04 0.02 -0.01 7 1 0.51 0.36 0.05 0.23 0.16 0.02 0.45 0.32 0.05 8 1 0.03 -0.43 0.04 -0.05 0.68 -0.07 -0.03 0.44 -0.04 9 1 -0.05 0.63 -0.07 -0.02 0.30 -0.03 0.03 -0.33 0.04 10 1 0.10 -0.05 0.02 -0.53 0.25 -0.11 0.54 -0.26 0.11 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 -0.01 0.02 16 1 0.00 0.02 0.01 0.00 0.01 0.00 0.00 -0.02 -0.02 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 -0.01 0.03 0.00 0.01 -0.04 0.00 0.01 -0.04 19 1 0.00 -0.04 -0.02 0.00 0.05 0.02 0.00 0.05 0.02 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 8 and mass 15.99491 Atom 12 has atomic number 16 and mass 31.97207 Atom 13 has atomic number 8 and mass 15.99491 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 839.859402448.940362931.59213 X 0.99998 0.00115 0.00654 Y -0.00098 0.99966 -0.02608 Z -0.00657 0.02608 0.99964 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.10313 0.03537 0.02954 Rotational constants (GHZ): 2.14886 0.73695 0.61562 Zero-point vibrational energy 355783.9 (Joules/Mol) 85.03439 (Kcal/Mol) Warning -- explicit consideration of 13 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 40.45 139.97 203.42 324.47 366.73 (Kelvin) 423.65 487.78 565.50 590.04 628.83 654.36 818.28 883.28 919.75 954.36 1074.78 1140.59 1191.42 1229.92 1256.72 1291.29 1357.98 1397.28 1416.36 1522.09 1539.72 1572.28 1603.39 1656.72 1662.35 1672.54 1732.89 1776.87 1787.95 1791.73 1835.58 1844.65 1876.56 1939.11 2126.30 2209.05 2366.91 2370.54 3809.88 3832.13 3901.46 3930.93 3953.42 3960.23 3967.82 3981.53 Zero-point correction= 0.135511 (Hartree/Particle) Thermal correction to Energy= 0.145010 Thermal correction to Enthalpy= 0.145955 Thermal correction to Gibbs Free Energy= 0.099714 Sum of electronic and zero-point Energies= 0.057503 Sum of electronic and thermal Energies= 0.067002 Sum of electronic and thermal Enthalpies= 0.067946 Sum of electronic and thermal Free Energies= 0.021706 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 90.995 36.591 97.321 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 30.179 Vibrational 89.218 30.630 25.877 Vibration 1 0.593 1.984 5.958 Vibration 2 0.603 1.951 3.508 Vibration 3 0.615 1.912 2.785 Vibration 4 0.650 1.802 1.914 Vibration 5 0.665 1.755 1.697 Vibration 6 0.689 1.684 1.448 Vibration 7 0.719 1.598 1.217 Vibration 8 0.760 1.485 0.989 Vibration 9 0.774 1.448 0.926 Vibration 10 0.797 1.389 0.836 Vibration 11 0.813 1.350 0.781 Vibration 12 0.925 1.099 0.507 Vibration 13 0.973 1.002 0.426 Q Log10(Q) Ln(Q) Total Bot 0.136371D-45 -45.865278 -105.608706 Total V=0 0.291936D+17 16.465288 37.912728 Vib (Bot) 0.181225D-59 -59.741783 -137.560539 Vib (Bot) 1 0.736607D+01 0.867236 1.996884 Vib (Bot) 2 0.211062D+01 0.324410 0.746981 Vib (Bot) 3 0.143766D+01 0.157656 0.363015 Vib (Bot) 4 0.875049D+00 -0.057968 -0.133475 Vib (Bot) 5 0.763932D+00 -0.116946 -0.269277 Vib (Bot) 6 0.647878D+00 -0.188506 -0.434052 Vib (Bot) 7 0.548047D+00 -0.261182 -0.601394 Vib (Bot) 8 0.455777D+00 -0.341248 -0.785752 Vib (Bot) 9 0.431384D+00 -0.365136 -0.840758 Vib (Bot) 10 0.396458D+00 -0.401803 -0.925186 Vib (Bot) 11 0.375581D+00 -0.425297 -0.979282 Vib (Bot) 12 0.270950D+00 -0.567111 -1.305821 Vib (Bot) 13 0.239742D+00 -0.620256 -1.428191 Vib (V=0) 0.387957D+03 2.588784 5.960895 Vib (V=0) 1 0.788302D+01 0.896692 2.064711 Vib (V=0) 2 0.266903D+01 0.426354 0.981717 Vib (V=0) 3 0.202212D+01 0.305808 0.704148 Vib (V=0) 4 0.150782D+01 0.178351 0.410668 Vib (V=0) 5 0.141301D+01 0.150146 0.345724 Vib (V=0) 6 0.131838D+01 0.120041 0.276404 Vib (V=0) 7 0.124186D+01 0.094073 0.216610 Vib (V=0) 8 0.117656D+01 0.070614 0.162594 Vib (V=0) 9 0.116037D+01 0.064597 0.148741 Vib (V=0) 10 0.113811D+01 0.056183 0.129365 Vib (V=0) 11 0.112535D+01 0.051287 0.118093 Vib (V=0) 12 0.106869D+01 0.028854 0.066438 Vib (V=0) 13 0.105451D+01 0.023049 0.053072 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.879003D+06 5.943991 13.686544 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000016401 -0.000032116 0.000019351 2 6 -0.000012978 0.000007676 0.000000067 3 6 0.000027221 0.000018519 -0.000003561 4 6 -0.000000980 -0.000015630 -0.000003829 5 6 -0.000006204 -0.000000117 0.000002490 6 6 0.000000348 0.000034056 -0.000013125 7 1 -0.000000460 -0.000002443 -0.000000793 8 1 0.000002874 -0.000002919 0.000000320 9 1 0.000000465 0.000001545 -0.000001961 10 1 0.000000444 0.000001655 -0.000000897 11 8 -0.000008792 0.000001482 0.000083164 12 16 0.000049823 -0.000048332 -0.000107547 13 8 -0.000048721 0.000052348 0.000006058 14 6 0.000021018 -0.000021334 0.000015261 15 1 -0.000006412 0.000002407 0.000001636 16 1 -0.000001265 0.000007651 0.000000203 17 6 -0.000037520 -0.000016124 0.000028999 18 1 -0.000002553 0.000008778 -0.000008522 19 1 0.000007288 0.000002898 -0.000017315 ------------------------------------------------------------------- Cartesian Forces: Max 0.000107547 RMS 0.000025638 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000081937 RMS 0.000012022 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 --- 0.00032 0.00317 0.00779 0.01148 0.01231 Eigenvalues --- 0.01762 0.01805 0.02313 0.02665 0.02774 Eigenvalues --- 0.02983 0.03424 0.03738 0.04383 0.04581 Eigenvalues --- 0.05348 0.07472 0.08149 0.08910 0.09103 Eigenvalues --- 0.09384 0.10664 0.10921 0.11173 0.11241 Eigenvalues --- 0.14503 0.15119 0.15695 0.15870 0.16010 Eigenvalues --- 0.16695 0.19263 0.20711 0.24243 0.24998 Eigenvalues --- 0.25241 0.25460 0.26354 0.26495 0.27452 Eigenvalues --- 0.28064 0.28149 0.35812 0.37863 0.40876 Eigenvalues --- 0.48185 0.49699 0.52472 0.53136 0.53989 Eigenvalues --- 0.68855 Angle between quadratic step and forces= 67.12 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00019958 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63297 -0.00001 0.00000 -0.00007 -0.00007 2.63290 R2 2.64554 0.00003 0.00000 0.00011 0.00011 2.64565 R3 2.05753 0.00000 0.00000 0.00000 0.00000 2.05753 R4 2.66242 0.00000 0.00000 0.00006 0.00006 2.66248 R5 2.05758 0.00000 0.00000 0.00002 0.00002 2.05760 R6 2.65466 -0.00001 0.00000 -0.00008 -0.00008 2.65458 R7 2.81656 -0.00002 0.00000 -0.00004 -0.00004 2.81652 R8 2.65764 0.00000 0.00000 0.00004 0.00004 2.65769 R9 2.84452 -0.00001 0.00000 -0.00002 -0.00002 2.84451 R10 2.63338 -0.00001 0.00000 -0.00006 -0.00006 2.63332 R11 2.05949 0.00000 0.00000 0.00001 0.00001 2.05949 R12 2.05652 0.00000 0.00000 -0.00001 -0.00001 2.05652 R13 2.76674 -0.00008 0.00000 -0.00021 -0.00021 2.76654 R14 3.18821 0.00005 0.00000 0.00027 0.00027 3.18848 R15 3.44475 0.00001 0.00000 0.00015 0.00015 3.44490 R16 2.69702 -0.00002 0.00000 -0.00012 -0.00012 2.69690 R17 2.10125 0.00000 0.00000 -0.00001 -0.00001 2.10124 R18 2.09958 0.00001 0.00000 0.00005 0.00005 2.09963 R19 2.09685 -0.00001 0.00000 -0.00006 -0.00006 2.09679 R20 2.09408 0.00000 0.00000 0.00001 0.00001 2.09409 A1 2.09271 0.00000 0.00000 0.00000 0.00000 2.09271 A2 2.09566 0.00000 0.00000 0.00003 0.00003 2.09569 A3 2.09482 0.00000 0.00000 -0.00003 -0.00003 2.09479 A4 2.10866 0.00000 0.00000 0.00002 0.00002 2.10868 A5 2.08673 0.00000 0.00000 0.00003 0.00003 2.08676 A6 2.08779 0.00000 0.00000 -0.00005 -0.00005 2.08774 A7 2.08048 0.00000 0.00000 -0.00003 -0.00003 2.08045 A8 2.05716 -0.00001 0.00000 -0.00009 -0.00009 2.05707 A9 2.14536 0.00001 0.00000 0.00012 0.00012 2.14548 A10 2.08621 0.00001 0.00000 0.00005 0.00005 2.08626 A11 2.16010 0.00000 0.00000 -0.00004 -0.00004 2.16006 A12 2.03651 -0.00001 0.00000 0.00000 0.00000 2.03651 A13 2.10884 0.00000 0.00000 -0.00001 -0.00001 2.10883 A14 2.08854 0.00000 0.00000 -0.00002 -0.00002 2.08852 A15 2.08580 0.00000 0.00000 0.00003 0.00003 2.08584 A16 2.08947 0.00000 0.00000 -0.00002 -0.00002 2.08945 A17 2.09643 0.00000 0.00000 -0.00001 -0.00001 2.09642 A18 2.09729 0.00000 0.00000 0.00003 0.00003 2.09731 A19 1.91609 0.00002 0.00000 0.00030 0.00030 1.91639 A20 1.87773 -0.00001 0.00000 -0.00006 -0.00006 1.87767 A21 1.69666 -0.00002 0.00000 -0.00007 -0.00007 1.69659 A22 2.05603 0.00000 0.00000 0.00000 0.00000 2.05603 A23 2.00157 0.00000 0.00000 0.00001 0.00001 2.00157 A24 1.92876 0.00000 0.00000 -0.00001 -0.00001 1.92875 A25 1.95185 0.00000 0.00000 -0.00002 -0.00002 1.95183 A26 1.88223 0.00000 0.00000 0.00011 0.00011 1.88234 A27 1.78355 0.00000 0.00000 0.00002 0.00002 1.78357 A28 1.90907 0.00000 0.00000 -0.00010 -0.00010 1.90897 A29 1.98425 0.00000 0.00000 0.00000 0.00000 1.98425 A30 1.91347 -0.00001 0.00000 0.00001 0.00001 1.91348 A31 1.93650 0.00000 0.00000 -0.00005 -0.00005 1.93645 A32 1.87503 0.00000 0.00000 0.00000 0.00000 1.87503 A33 1.89581 -0.00001 0.00000 -0.00022 -0.00022 1.89559 A34 1.85324 0.00001 0.00000 0.00027 0.00027 1.85352 D1 -0.00022 0.00000 0.00000 -0.00002 -0.00002 -0.00024 D2 -3.13881 0.00000 0.00000 0.00004 0.00004 -3.13877 D3 3.13929 0.00000 0.00000 -0.00005 -0.00005 3.13924 D4 0.00069 0.00000 0.00000 0.00001 0.00001 0.00070 D5 0.00191 0.00000 0.00000 -0.00005 -0.00005 0.00185 D6 3.14082 0.00000 0.00000 -0.00004 -0.00004 3.14078 D7 -3.13760 0.00000 0.00000 -0.00002 -0.00002 -3.13762 D8 0.00131 0.00000 0.00000 0.00000 0.00000 0.00131 D9 0.00005 0.00000 0.00000 0.00009 0.00009 0.00014 D10 3.12188 0.00000 0.00000 0.00007 0.00007 3.12195 D11 3.13864 0.00000 0.00000 0.00003 0.00003 3.13867 D12 -0.02271 0.00000 0.00000 0.00001 0.00001 -0.02270 D13 -0.00155 0.00000 0.00000 -0.00009 -0.00009 -0.00164 D14 -3.11318 0.00000 0.00000 -0.00022 -0.00022 -3.11340 D15 -3.12233 0.00000 0.00000 -0.00007 -0.00007 -3.12240 D16 0.04922 0.00000 0.00000 -0.00020 -0.00020 0.04902 D17 2.75727 -0.00001 0.00000 0.00027 0.00027 2.75754 D18 -1.42707 0.00000 0.00000 0.00028 0.00028 -1.42680 D19 0.61438 0.00001 0.00000 0.00059 0.00059 0.61497 D20 -0.40487 -0.00001 0.00000 0.00025 0.00025 -0.40462 D21 1.69398 -0.00001 0.00000 0.00025 0.00025 1.69423 D22 -2.54776 0.00000 0.00000 0.00056 0.00056 -2.54719 D23 0.00327 0.00000 0.00000 0.00003 0.00003 0.00330 D24 -3.13611 0.00000 0.00000 0.00006 0.00006 -3.13606 D25 3.11699 0.00000 0.00000 0.00015 0.00015 3.11714 D26 -0.02240 0.00000 0.00000 0.00018 0.00018 -0.02222 D27 -0.23483 0.00000 0.00000 -0.00001 -0.00001 -0.23484 D28 1.89689 0.00001 0.00000 0.00013 0.00013 1.89702 D29 -2.25505 0.00000 0.00000 -0.00002 -0.00002 -2.25507 D30 2.93594 0.00000 0.00000 -0.00014 -0.00014 2.93580 D31 -1.21553 0.00000 0.00000 0.00000 0.00000 -1.21553 D32 0.91572 0.00000 0.00000 -0.00015 -0.00015 0.91557 D33 -0.00345 0.00000 0.00000 0.00005 0.00005 -0.00340 D34 3.14082 0.00000 0.00000 0.00003 0.00003 3.14086 D35 3.13594 0.00000 0.00000 0.00002 0.00002 3.13596 D36 -0.00297 0.00000 0.00000 0.00000 0.00000 -0.00297 D37 0.88438 -0.00001 0.00000 -0.00003 -0.00003 0.88435 D38 -1.06452 0.00000 0.00000 -0.00002 -0.00002 -1.06454 D39 -1.18348 -0.00001 0.00000 -0.00047 -0.00047 -1.18395 D40 2.97931 -0.00001 0.00000 -0.00048 -0.00048 2.97883 D41 0.98160 -0.00001 0.00000 -0.00069 -0.00069 0.98091 D42 0.79666 0.00000 0.00000 -0.00019 -0.00019 0.79646 D43 -1.32374 0.00000 0.00000 -0.00021 -0.00021 -1.32395 D44 2.96174 0.00000 0.00000 -0.00042 -0.00042 2.96132 D45 0.84744 0.00000 0.00000 0.00013 0.00013 0.84757 D46 -1.30933 0.00000 0.00000 0.00005 0.00005 -1.30928 D47 2.96275 0.00000 0.00000 0.00012 0.00012 2.96287 Item Value Threshold Converged? Maximum Force 0.000082 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.001130 0.001800 YES RMS Displacement 0.000200 0.001200 YES Predicted change in Energy=-3.978996D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3933 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0888 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4089 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0888 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4048 -DE/DX = 0.0 ! ! R7 R(3,17) 1.4905 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4064 -DE/DX = 0.0 ! ! R9 R(4,14) 1.5053 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3935 -DE/DX = 0.0 ! ! R11 R(5,9) 1.0898 -DE/DX = 0.0 ! ! R12 R(6,10) 1.0883 -DE/DX = 0.0 ! ! R13 R(11,12) 1.4641 -DE/DX = -0.0001 ! ! R14 R(12,13) 1.6871 -DE/DX = 0.0001 ! ! R15 R(12,17) 1.8229 -DE/DX = 0.0 ! ! R16 R(13,14) 1.4272 -DE/DX = 0.0 ! ! R17 R(14,15) 1.1119 -DE/DX = 0.0 ! ! R18 R(14,16) 1.111 -DE/DX = 0.0 ! ! R19 R(17,18) 1.1096 -DE/DX = 0.0 ! ! R20 R(17,19) 1.1081 -DE/DX = 0.0 ! ! A1 A(2,1,6) 119.9035 -DE/DX = 0.0 ! ! A2 A(2,1,7) 120.0724 -DE/DX = 0.0 ! ! A3 A(6,1,7) 120.0241 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.8172 -DE/DX = 0.0 ! ! A5 A(1,2,8) 119.561 -DE/DX = 0.0 ! ! A6 A(3,2,8) 119.6216 -DE/DX = 0.0 ! ! A7 A(2,3,4) 119.2028 -DE/DX = 0.0 ! ! A8 A(2,3,17) 117.8668 -DE/DX = 0.0 ! ! A9 A(4,3,17) 122.9201 -DE/DX = 0.0 ! ! A10 A(3,4,5) 119.531 -DE/DX = 0.0 ! ! A11 A(3,4,14) 123.7649 -DE/DX = 0.0 ! ! A12 A(5,4,14) 116.6833 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.8277 -DE/DX = 0.0 ! ! A14 A(4,5,9) 119.6644 -DE/DX = 0.0 ! ! A15 A(6,5,9) 119.5077 -DE/DX = 0.0 ! ! A16 A(1,6,5) 119.7176 -DE/DX = 0.0 ! ! A17 A(1,6,10) 120.1166 -DE/DX = 0.0 ! ! A18 A(5,6,10) 120.1656 -DE/DX = 0.0 ! ! A19 A(11,12,13) 109.7839 -DE/DX = 0.0 ! ! A20 A(11,12,17) 107.586 -DE/DX = 0.0 ! ! A21 A(13,12,17) 97.2116 -DE/DX = 0.0 ! ! A22 A(12,13,14) 117.8016 -DE/DX = 0.0 ! ! A23 A(4,14,13) 114.6814 -DE/DX = 0.0 ! ! A24 A(4,14,15) 110.5098 -DE/DX = 0.0 ! ! A25 A(4,14,16) 111.8328 -DE/DX = 0.0 ! ! A26 A(13,14,15) 107.8437 -DE/DX = 0.0 ! ! A27 A(13,14,16) 102.1898 -DE/DX = 0.0 ! ! A28 A(15,14,16) 109.3819 -DE/DX = 0.0 ! ! A29 A(3,17,12) 113.6889 -DE/DX = 0.0 ! ! A30 A(3,17,18) 109.634 -DE/DX = 0.0 ! ! A31 A(3,17,19) 110.953 -DE/DX = 0.0 ! ! A32 A(12,17,18) 107.4315 -DE/DX = 0.0 ! ! A33 A(12,17,19) 108.6217 -DE/DX = 0.0 ! ! A34 A(18,17,19) 106.183 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.0126 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -179.8407 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 179.8678 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 0.0397 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.1092 -DE/DX = 0.0 ! ! D6 D(2,1,6,10) 179.9557 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) -179.7713 -DE/DX = 0.0 ! ! D8 D(7,1,6,10) 0.0752 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.0028 -DE/DX = 0.0 ! ! D10 D(1,2,3,17) 178.8708 -DE/DX = 0.0 ! ! D11 D(8,2,3,4) 179.8308 -DE/DX = 0.0 ! ! D12 D(8,2,3,17) -1.3012 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -0.0887 -DE/DX = 0.0 ! ! D14 D(2,3,4,14) -178.3721 -DE/DX = 0.0 ! ! D15 D(17,3,4,5) -178.8965 -DE/DX = 0.0 ! ! D16 D(17,3,4,14) 2.8202 -DE/DX = 0.0 ! ! D17 D(2,3,17,12) 157.9801 -DE/DX = 0.0 ! ! D18 D(2,3,17,18) -81.7652 -DE/DX = 0.0 ! ! D19 D(2,3,17,19) 35.2016 -DE/DX = 0.0 ! ! D20 D(4,3,17,12) -23.1971 -DE/DX = 0.0 ! ! D21 D(4,3,17,18) 97.0577 -DE/DX = 0.0 ! ! D22 D(4,3,17,19) -145.9756 -DE/DX = 0.0 ! ! D23 D(3,4,5,6) 0.1876 -DE/DX = 0.0 ! ! D24 D(3,4,5,9) -179.6861 -DE/DX = 0.0 ! ! D25 D(14,4,5,6) 178.5904 -DE/DX = 0.0 ! ! D26 D(14,4,5,9) -1.2833 -DE/DX = 0.0 ! ! D27 D(3,4,14,13) -13.4546 -DE/DX = 0.0 ! ! D28 D(3,4,14,15) 108.6836 -DE/DX = 0.0 ! ! D29 D(3,4,14,16) -129.2049 -DE/DX = 0.0 ! ! D30 D(5,4,14,13) 168.2171 -DE/DX = 0.0 ! ! D31 D(5,4,14,15) -69.6448 -DE/DX = 0.0 ! ! D32 D(5,4,14,16) 52.4668 -DE/DX = 0.0 ! ! D33 D(4,5,6,1) -0.1977 -DE/DX = 0.0 ! ! D34 D(4,5,6,10) 179.9559 -DE/DX = 0.0 ! ! D35 D(9,5,6,1) 179.6762 -DE/DX = 0.0 ! ! D36 D(9,5,6,10) -0.1702 -DE/DX = 0.0 ! ! D37 D(11,12,13,14) 50.6714 -DE/DX = 0.0 ! ! D38 D(17,12,13,14) -60.9926 -DE/DX = 0.0 ! ! D39 D(11,12,17,3) -67.8084 -DE/DX = 0.0 ! ! D40 D(11,12,17,18) 170.7017 -DE/DX = 0.0 ! ! D41 D(11,12,17,19) 56.2416 -DE/DX = 0.0 ! ! D42 D(13,12,17,3) 45.6451 -DE/DX = 0.0 ! ! D43 D(13,12,17,18) -75.8448 -DE/DX = 0.0 ! ! D44 D(13,12,17,19) 169.6951 -DE/DX = 0.0 ! ! D45 D(12,13,14,4) 48.5548 -DE/DX = 0.0 ! ! D46 D(12,13,14,15) -75.0192 -DE/DX = 0.0 ! ! D47 D(12,13,14,16) 169.7533 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-262|Freq|RPM6|ZDO|C8H8O2S1|SJ1815|09-Feb-20 18|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||T itle Card Required||0,1|C,-2.2481725851,0.7408737071,0.0744501082|C,-1 .019446869,0.3871448531,0.6279964943|C,0.0452985651,1.3088297698,0.670 2704461|C,-0.1431147062,2.5982564502,0.1455734461|C,-1.3866454523,2.94 46389852,-0.4125585631|C,-2.4342418698,2.026374206,-0.4478023496|H,-3. 0621127619,0.0182531276,0.0461311275|H,-0.8800350294,-0.6150095282,1.0 302300573|H,-1.5335840195,3.9427062283,-0.8248764558|H,-3.39229184,2.3 061235893,-0.8816243604|O,3.0090516359,1.5251999679,-0.6503442332|S,2. 7739602825,1.8318786262,0.7618396536|O,2.078444809,3.3622229882,0.9057 570895|C,0.9324811414,3.6505295293,0.1054105663|H,1.2784611288,3.81432 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Job cpu time: 0 days 0 hours 0 minutes 4.0 seconds. File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Feb 09 10:31:20 2018.