Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 2312. 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 06-Nov-2017 ****************************************** %chk=H:\y3c\exercise 3\ult solution\cheletropic ts.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=grid=ult rafine ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=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=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=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; 1/5=1,11=1,14=-1,18=20,26=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 0.82607 -0.70355 -0.00018 C 0.83476 0.71338 -0.00014 C 2.07945 1.38311 -0.00023 C 3.28528 0.68931 -0.00036 C 3.27657 -0.70987 -0.00041 C 2.06218 -1.38867 -0.00031 C -0.35755 -1.55434 -0.00008 C -0.33826 1.57632 -0.00001 H 2.08932 2.47353 -0.00019 H 4.2293 1.23118 -0.00043 H 4.21375 -1.26341 -0.00051 H 2.05896 -2.47908 -0.00034 H -0.59599 -2.08107 -0.911 H -0.58228 2.09838 -0.91128 H -0.58201 2.09846 0.9113 H -0.59572 -2.08123 0.91082 S -2.16421 0.01879 0.00031 O -2.82946 -0.00196 -1.26741 O -2.82898 -0.00203 1.26827 Add virtual bond connecting atoms S17 and C7 Dist= 4.53D+00. Add virtual bond connecting atoms S17 and C8 Dist= 4.54D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.417 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4133 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.4577 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4134 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.4562 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.3912 calculate D2E/DX2 analytically ! ! R7 R(3,9) 1.0905 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.3992 calculate D2E/DX2 analytically ! ! R9 R(4,10) 1.0885 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3912 calculate D2E/DX2 analytically ! ! R11 R(5,11) 1.0884 calculate D2E/DX2 analytically ! ! R12 R(6,12) 1.0904 calculate D2E/DX2 analytically ! ! R13 R(7,13) 1.0789 calculate D2E/DX2 analytically ! ! R14 R(7,16) 1.0789 calculate D2E/DX2 analytically ! ! R15 R(7,17) 2.3956 calculate D2E/DX2 analytically ! ! R16 R(8,14) 1.0782 calculate D2E/DX2 analytically ! ! R17 R(8,15) 1.0782 calculate D2E/DX2 analytically ! ! R18 R(8,17) 2.4 calculate D2E/DX2 analytically ! ! R19 R(17,18) 1.4318 calculate D2E/DX2 analytically ! ! R20 R(17,19) 1.4318 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 118.6463 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 126.0601 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 115.2936 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 118.6348 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 125.9889 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 115.3763 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 121.8017 calculate D2E/DX2 analytically ! ! A8 A(2,3,9) 118.8025 calculate D2E/DX2 analytically ! ! A9 A(4,3,9) 119.3958 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 119.558 calculate D2E/DX2 analytically ! ! A11 A(3,4,10) 120.2289 calculate D2E/DX2 analytically ! ! A12 A(5,4,10) 120.213 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 119.5604 calculate D2E/DX2 analytically ! ! A14 A(4,5,11) 120.2114 calculate D2E/DX2 analytically ! ! A15 A(6,5,11) 120.2282 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 121.7988 calculate D2E/DX2 analytically ! ! A17 A(1,6,12) 118.8287 calculate D2E/DX2 analytically ! ! A18 A(5,6,12) 119.3725 calculate D2E/DX2 analytically ! ! A19 A(1,7,13) 117.6673 calculate D2E/DX2 analytically ! ! A20 A(1,7,16) 117.6667 calculate D2E/DX2 analytically ! ! A21 A(1,7,17) 103.2438 calculate D2E/DX2 analytically ! ! A22 A(13,7,16) 115.1895 calculate D2E/DX2 analytically ! ! A23 A(13,7,17) 98.8625 calculate D2E/DX2 analytically ! ! A24 A(16,7,17) 98.863 calculate D2E/DX2 analytically ! ! A25 A(2,8,14) 117.9795 calculate D2E/DX2 analytically ! ! A26 A(2,8,15) 117.9791 calculate D2E/DX2 analytically ! ! A27 A(2,8,17) 103.1956 calculate D2E/DX2 analytically ! ! A28 A(14,8,15) 115.3854 calculate D2E/DX2 analytically ! ! A29 A(14,8,17) 98.1723 calculate D2E/DX2 analytically ! ! A30 A(15,8,17) 98.1732 calculate D2E/DX2 analytically ! ! A31 A(7,17,8) 81.5116 calculate D2E/DX2 analytically ! ! A32 A(7,17,18) 109.9221 calculate D2E/DX2 analytically ! ! A33 A(7,17,19) 109.9223 calculate D2E/DX2 analytically ! ! A34 A(8,17,18) 111.271 calculate D2E/DX2 analytically ! ! A35 A(8,17,19) 111.2715 calculate D2E/DX2 analytically ! ! A36 A(18,17,19) 124.6207 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -0.0002 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) 179.9998 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 179.9993 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) -0.0007 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -0.0002 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,12) -179.9999 calculate D2E/DX2 analytically ! ! D7 D(7,1,6,5) -179.9998 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,12) 0.0005 calculate D2E/DX2 analytically ! ! D9 D(2,1,7,13) 107.5798 calculate D2E/DX2 analytically ! ! D10 D(2,1,7,16) -107.5881 calculate D2E/DX2 analytically ! ! D11 D(2,1,7,17) -0.0039 calculate D2E/DX2 analytically ! ! D12 D(6,1,7,13) -72.4206 calculate D2E/DX2 analytically ! ! D13 D(6,1,7,16) 72.4115 calculate D2E/DX2 analytically ! ! D14 D(6,1,7,17) 179.9956 calculate D2E/DX2 analytically ! ! D15 D(1,2,3,4) 0.0004 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,9) -179.9998 calculate D2E/DX2 analytically ! ! D17 D(8,2,3,4) -179.9996 calculate D2E/DX2 analytically ! ! D18 D(8,2,3,9) 0.0002 calculate D2E/DX2 analytically ! ! D19 D(1,2,8,14) -106.8466 calculate D2E/DX2 analytically ! ! D20 D(1,2,8,15) 106.8572 calculate D2E/DX2 analytically ! ! D21 D(1,2,8,17) 0.0048 calculate D2E/DX2 analytically ! ! D22 D(3,2,8,14) 73.1534 calculate D2E/DX2 analytically ! ! D23 D(3,2,8,15) -73.1427 calculate D2E/DX2 analytically ! ! D24 D(3,2,8,17) -179.9952 calculate D2E/DX2 analytically ! ! D25 D(2,3,4,5) -0.0002 calculate D2E/DX2 analytically ! ! D26 D(2,3,4,10) 179.9996 calculate D2E/DX2 analytically ! ! D27 D(9,3,4,5) -180.0 calculate D2E/DX2 analytically ! ! D28 D(9,3,4,10) -0.0001 calculate D2E/DX2 analytically ! ! D29 D(3,4,5,6) -0.0002 calculate D2E/DX2 analytically ! ! D30 D(3,4,5,11) 179.9999 calculate D2E/DX2 analytically ! ! D31 D(10,4,5,6) 179.9999 calculate D2E/DX2 analytically ! ! D32 D(10,4,5,11) 0.0 calculate D2E/DX2 analytically ! ! D33 D(4,5,6,1) 0.0004 calculate D2E/DX2 analytically ! ! D34 D(4,5,6,12) -179.9999 calculate D2E/DX2 analytically ! ! D35 D(11,5,6,1) -179.9997 calculate D2E/DX2 analytically ! ! D36 D(11,5,6,12) 0.0001 calculate D2E/DX2 analytically ! ! D37 D(1,7,17,8) 0.0045 calculate D2E/DX2 analytically ! ! D38 D(1,7,17,18) 109.6412 calculate D2E/DX2 analytically ! ! D39 D(1,7,17,19) -109.6327 calculate D2E/DX2 analytically ! ! D40 D(13,7,17,8) -121.2932 calculate D2E/DX2 analytically ! ! D41 D(13,7,17,18) -11.6565 calculate D2E/DX2 analytically ! ! D42 D(13,7,17,19) 129.0696 calculate D2E/DX2 analytically ! ! D43 D(16,7,17,8) 121.3019 calculate D2E/DX2 analytically ! ! D44 D(16,7,17,18) -129.0615 calculate D2E/DX2 analytically ! ! D45 D(16,7,17,19) 11.6647 calculate D2E/DX2 analytically ! ! D46 D(2,8,17,7) -0.0048 calculate D2E/DX2 analytically ! ! D47 D(2,8,17,18) -108.1605 calculate D2E/DX2 analytically ! ! D48 D(2,8,17,19) 108.1511 calculate D2E/DX2 analytically ! ! D49 D(14,8,17,7) 121.3605 calculate D2E/DX2 analytically ! ! D50 D(14,8,17,18) 13.2048 calculate D2E/DX2 analytically ! ! D51 D(14,8,17,19) -130.4835 calculate D2E/DX2 analytically ! ! D52 D(15,8,17,7) -121.3702 calculate D2E/DX2 analytically ! ! D53 D(15,8,17,18) 130.4741 calculate D2E/DX2 analytically ! ! D54 D(15,8,17,19) -13.2142 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 114 maximum allowed number of steps= 114. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.826071 -0.703548 -0.000176 2 6 0 0.834761 0.713384 -0.000135 3 6 0 2.079445 1.383112 -0.000225 4 6 0 3.285283 0.689308 -0.000361 5 6 0 3.276569 -0.709866 -0.000406 6 6 0 2.062176 -1.388666 -0.000310 7 6 0 -0.357553 -1.554341 -0.000082 8 6 0 -0.338257 1.576322 -0.000006 9 1 0 2.089324 2.473528 -0.000191 10 1 0 4.229298 1.231181 -0.000434 11 1 0 4.213745 -1.263410 -0.000514 12 1 0 2.058960 -2.479082 -0.000343 13 1 0 -0.595987 -2.081069 -0.911001 14 1 0 -0.582278 2.098383 -0.911283 15 1 0 -0.582012 2.098464 0.911297 16 1 0 -0.595720 -2.081226 0.910818 17 16 0 -2.164208 0.018791 0.000306 18 8 0 -2.829459 -0.001958 -1.267406 19 8 0 -2.828981 -0.002028 1.268268 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.416959 0.000000 3 C 2.434152 1.413426 0.000000 4 C 2.826265 2.450640 1.391190 0.000000 5 C 2.450506 2.826317 2.411154 1.399201 0.000000 6 C 1.413274 2.434166 2.771832 2.411217 1.391230 7 C 1.457674 2.562067 3.816751 4.278343 3.730949 8 C 2.559974 1.456239 2.425410 3.730528 4.277104 9 H 3.419009 2.161489 1.090461 2.147966 3.397580 10 H 3.914732 3.433802 2.155215 1.088481 2.162257 11 H 3.433625 3.914747 3.399899 2.162209 1.088444 12 H 2.161605 3.419138 3.862248 3.397435 2.147719 13 H 2.179315 3.268896 4.470794 4.854741 4.207858 14 H 3.265636 2.180920 2.902828 4.215839 4.858668 15 H 3.265693 2.180917 2.902749 4.215781 4.858659 16 H 2.179311 3.268938 4.470810 4.854718 4.207800 17 S 3.076287 3.078356 4.457574 5.490587 5.489353 18 O 3.932048 3.942613 5.255617 6.282780 6.276145 19 O 3.931982 3.942546 5.255505 6.282642 6.276011 6 7 8 9 10 6 C 0.000000 7 C 2.425394 0.000000 8 C 3.814870 3.130722 0.000000 9 H 3.862289 4.712848 2.588074 0.000000 10 H 3.400002 5.366408 4.580577 2.474452 0.000000 11 H 2.155212 4.580547 5.365147 4.298589 2.494639 12 H 1.090421 2.587408 4.710940 4.952703 4.298420 13 H 2.893892 1.078919 3.777942 5.365149 5.923133 14 H 4.470181 3.771363 1.078202 2.847504 4.973223 15 H 4.470216 3.771469 1.078203 2.847371 4.973142 16 H 2.893822 1.078921 3.778035 5.365182 5.923109 17 S 4.454577 2.395568 2.400000 4.911035 6.507443 18 O 5.239903 3.182188 3.209884 5.650512 7.276806 19 O 5.239797 3.182192 3.209893 5.650406 7.276655 11 12 13 14 15 11 H 0.000000 12 H 2.474057 0.000000 13 H 4.962970 2.834864 0.000000 14 H 5.927309 5.362754 4.179474 0.000000 15 H 5.927300 5.362812 4.559546 1.822580 0.000000 16 H 4.962893 2.834754 1.821819 4.559536 4.179713 17 S 6.505561 4.906579 2.774745 2.767345 2.767361 18 O 7.266567 5.624787 3.072153 3.096462 3.769554 19 O 7.266422 5.624690 3.749385 3.769595 3.096508 16 17 18 19 16 H 0.000000 17 S 2.774754 0.000000 18 O 3.749347 1.431811 0.000000 19 O 3.072180 1.431811 2.535674 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.823420 -0.705390 -0.000175 2 6 0 0.829416 0.711556 -0.000134 3 6 0 2.072824 1.383649 -0.000224 4 6 0 3.279979 0.692140 -0.000360 5 6 0 3.273926 -0.707048 -0.000405 6 6 0 2.060826 -1.388156 -0.000309 7 6 0 -0.358584 -1.558432 -0.000081 8 6 0 -0.345241 1.572262 -0.000005 9 1 0 2.080630 2.474082 -0.000190 10 1 0 4.222962 1.235807 -0.000433 11 1 0 4.212152 -1.258809 -0.000513 12 1 0 2.059683 -2.478577 -0.000342 13 1 0 -0.596016 -2.085613 -0.911000 14 1 0 -0.590254 2.093858 -0.911282 15 1 0 -0.589988 2.093939 0.911298 16 1 0 -0.595749 -2.085769 0.910819 17 16 0 -2.168227 0.011262 0.000307 18 8 0 -2.833437 -0.010752 -1.267405 19 8 0 -2.832959 -0.010821 1.268269 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3334757 0.5699046 0.5085208 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 329.2030606582 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=1902639. 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) = 0.430945916056E-01 A.U. after 22 cycles NFock= 21 Conv=0.80D-08 -V/T= 1.0013 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 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= 57 RMS=1.40D-02 Max=1.63D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.65D-03 Max=8.20D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.30D-03 Max=2.38D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.85D-04 Max=4.62D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.34D-05 Max=1.04D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.29D-05 Max=1.64D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=2.93D-06 Max=3.19D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 53 RMS=9.84D-07 Max=1.03D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 45 RMS=2.50D-07 Max=3.10D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=6.76D-08 Max=1.22D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=1.41D-08 Max=2.11D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.28D-09 Max=3.82D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. 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 -- -1.18905 -1.10477 -1.09925 -0.99923 -0.99056 Alpha occ. eigenvalues -- -0.88950 -0.85431 -0.78138 -0.74464 -0.73281 Alpha occ. eigenvalues -- -0.63154 -0.58423 -0.58250 -0.58031 -0.55465 Alpha occ. eigenvalues -- -0.55430 -0.54766 -0.53715 -0.52618 -0.52384 Alpha occ. eigenvalues -- -0.47107 -0.46116 -0.45470 -0.45162 -0.44968 Alpha occ. eigenvalues -- -0.39159 -0.35974 -0.34944 -0.31960 Alpha virt. eigenvalues -- -0.07844 0.00319 0.00353 0.00387 0.05334 Alpha virt. eigenvalues -- 0.08770 0.09220 0.13459 0.14891 0.16077 Alpha virt. eigenvalues -- 0.17435 0.17639 0.17666 0.18301 0.20085 Alpha virt. eigenvalues -- 0.20240 0.20559 0.20952 0.21531 0.21825 Alpha virt. eigenvalues -- 0.21990 0.22139 0.22685 0.25612 0.25991 Alpha virt. eigenvalues -- 0.26209 0.27833 0.30428 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.969111 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.981573 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.162973 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.145169 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.140612 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.168288 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.485433 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.467753 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.848471 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.851636 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.852008 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.847580 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.831219 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.832554 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.832556 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.831221 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.320685 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.715579 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 C 0.000000 8 C 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 S 0.000000 18 O 0.000000 19 O 6.715577 Mulliken charges: 1 1 C 0.030889 2 C 0.018427 3 C -0.162973 4 C -0.145169 5 C -0.140612 6 C -0.168288 7 C -0.485433 8 C -0.467753 9 H 0.151529 10 H 0.148364 11 H 0.147992 12 H 0.152420 13 H 0.168781 14 H 0.167446 15 H 0.167444 16 H 0.168779 17 S 1.679315 18 O -0.715579 19 O -0.715577 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.030889 2 C 0.018427 3 C -0.011443 4 C 0.003195 5 C 0.007379 6 C -0.015869 7 C -0.147873 8 C -0.132863 17 S 1.679315 18 O -0.715579 19 O -0.715577 APT charges: 1 1 C 0.030889 2 C 0.018427 3 C -0.162973 4 C -0.145169 5 C -0.140612 6 C -0.168288 7 C -0.485433 8 C -0.467753 9 H 0.151529 10 H 0.148364 11 H 0.147992 12 H 0.152420 13 H 0.168781 14 H 0.167446 15 H 0.167444 16 H 0.168779 17 S 1.679315 18 O -0.715579 19 O -0.715577 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.030889 2 C 0.018427 3 C -0.011443 4 C 0.003195 5 C 0.007379 6 C -0.015869 7 C -0.147873 8 C -0.132863 17 S 1.679315 18 O -0.715579 19 O -0.715577 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.3581 Y= 0.2103 Z= -0.0005 Tot= 3.3647 N-N= 3.292030606582D+02 E-N=-5.867863673286D+02 KE=-3.410062856183D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 129.664 1.170 129.557 -0.010 0.002 44.770 Calling FoFJK, ICntrl= 100147 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 0.000540546 -0.000163945 -0.000000419 2 6 0.001378799 -0.000654133 -0.000000924 3 6 -0.000271667 0.000099113 0.000000771 4 6 -0.000027332 -0.000161806 -0.000000110 5 6 -0.000080711 0.000201276 0.000000232 6 6 0.000134592 0.000085413 0.000000669 7 6 -0.052469089 0.046528369 0.000011585 8 6 -0.054645618 -0.045174641 0.000009603 9 1 0.000063458 -0.000019992 -0.000000013 10 1 0.000007982 0.000023684 -0.000000015 11 1 0.000053405 -0.000039345 -0.000000093 12 1 -0.000001491 -0.000009430 0.000000020 13 1 -0.000069608 -0.000152709 0.000047231 14 1 0.000479902 0.000638979 -0.000310634 15 1 0.000480853 0.000639919 0.000309803 16 1 -0.000068605 -0.000153741 -0.000048046 17 16 0.094511745 -0.004360045 -0.000017560 18 8 0.004992697 0.001336310 0.006785316 19 8 0.004990143 0.001336723 -0.006787415 ------------------------------------------------------------------- Cartesian Forces: Max 0.094511745 RMS 0.018279579 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.065924579 RMS 0.009152184 Search for a saddle point. Step number 1 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.03664 -0.00412 -0.00375 0.00419 0.00919 Eigenvalues --- 0.01061 0.01144 0.01239 0.01745 0.02192 Eigenvalues --- 0.02210 0.02643 0.02712 0.02798 0.02950 Eigenvalues --- 0.03367 0.03441 0.03570 0.04191 0.04467 Eigenvalues --- 0.05003 0.05125 0.05183 0.06210 0.08704 Eigenvalues --- 0.10905 0.10985 0.11284 0.11290 0.13154 Eigenvalues --- 0.15041 0.15300 0.16515 0.23034 0.25721 Eigenvalues --- 0.25796 0.26207 0.26511 0.27103 0.27190 Eigenvalues --- 0.27768 0.28121 0.39441 0.40380 0.47362 Eigenvalues --- 0.48096 0.49491 0.52596 0.53410 0.54406 Eigenvalues --- 0.68214 Eigenvectors required to have negative eigenvalues: R18 R15 A31 A29 A30 1 0.65343 0.63904 -0.18458 -0.09806 -0.09804 A23 A24 D22 D19 D20 1 -0.09584 -0.09582 0.08162 0.08161 -0.08156 RFO step: Lambda0=7.295803787D-02 Lambda=-1.49787449D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.289 Iteration 1 RMS(Cart)= 0.03615187 RMS(Int)= 0.00557535 Iteration 2 RMS(Cart)= 0.00781440 RMS(Int)= 0.00083469 Iteration 3 RMS(Cart)= 0.00002190 RMS(Int)= 0.00083457 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00083457 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67766 -0.00627 0.00000 0.00145 0.00130 2.67897 R2 2.67070 -0.00032 0.00000 0.00221 0.00221 2.67291 R3 2.75461 -0.00275 0.00000 -0.00738 -0.00722 2.74738 R4 2.67099 -0.00055 0.00000 0.00200 0.00196 2.67295 R5 2.75189 -0.00195 0.00000 -0.01668 -0.01697 2.73493 R6 2.62897 0.00036 0.00000 -0.00096 -0.00095 2.62802 R7 2.06067 -0.00002 0.00000 0.00028 0.00028 2.06095 R8 2.64411 0.00064 0.00000 0.00013 0.00018 2.64429 R9 2.05693 0.00002 0.00000 -0.00001 -0.00001 2.05692 R10 2.62904 0.00038 0.00000 -0.00086 -0.00082 2.62822 R11 2.05686 0.00007 0.00000 0.00008 0.00008 2.05694 R12 2.06060 0.00001 0.00000 0.00037 0.00037 2.06096 R13 2.03886 0.00005 0.00000 -0.00047 -0.00047 2.03839 R14 2.03886 0.00005 0.00000 0.00008 0.00008 2.03894 R15 4.52697 -0.06592 0.00000 -0.01884 -0.01855 4.50842 R16 2.03751 0.00046 0.00000 -0.00765 -0.00765 2.02986 R17 2.03751 0.00046 0.00000 -0.00712 -0.00712 2.03038 R18 4.53534 -0.06523 0.00000 0.25859 0.25844 4.79378 R19 2.70573 -0.00835 0.00000 -0.00610 -0.00610 2.69963 R20 2.70573 -0.00835 0.00000 -0.00654 -0.00654 2.69919 A1 2.07077 0.00139 0.00000 -0.00309 -0.00313 2.06764 A2 2.20016 -0.00705 0.00000 0.00979 0.00969 2.20985 A3 2.01225 0.00565 0.00000 -0.00670 -0.00657 2.00569 A4 2.07057 0.00163 0.00000 -0.00018 -0.00002 2.07055 A5 2.19892 -0.00675 0.00000 0.00241 0.00182 2.20074 A6 2.01370 0.00512 0.00000 -0.00223 -0.00181 2.01188 A7 2.12584 -0.00139 0.00000 0.00185 0.00175 2.12759 A8 2.07349 0.00076 0.00000 -0.00185 -0.00180 2.07170 A9 2.08385 0.00063 0.00000 0.00000 0.00005 2.08390 A10 2.08668 -0.00014 0.00000 -0.00106 -0.00107 2.08561 A11 2.09839 0.00005 0.00000 0.00045 0.00045 2.09884 A12 2.09811 0.00009 0.00000 0.00061 0.00062 2.09873 A13 2.08672 -0.00013 0.00000 -0.00044 -0.00042 2.08631 A14 2.09809 0.00007 0.00000 0.00033 0.00032 2.09840 A15 2.09838 0.00006 0.00000 0.00011 0.00010 2.09847 A16 2.12579 -0.00136 0.00000 0.00292 0.00288 2.12867 A17 2.07395 0.00068 0.00000 -0.00138 -0.00136 2.07259 A18 2.08344 0.00068 0.00000 -0.00154 -0.00152 2.08192 A19 2.05368 -0.00002 0.00000 0.00909 0.00953 2.06321 A20 2.05367 -0.00003 0.00000 0.00331 0.00378 2.05745 A21 1.80194 0.00048 0.00000 0.04722 0.04772 1.84966 A22 2.01044 -0.00006 0.00000 0.01484 0.01293 2.02336 A23 1.72548 -0.00016 0.00000 -0.05429 -0.05415 1.67132 A24 1.72549 -0.00016 0.00000 -0.04082 -0.04167 1.68382 A25 2.05913 -0.00021 0.00000 0.03053 0.02696 2.08609 A26 2.05912 -0.00021 0.00000 0.02477 0.02188 2.08100 A27 1.80110 -0.00004 0.00000 -0.01798 -0.01815 1.78295 A28 2.01385 -0.00006 0.00000 0.03086 0.02508 2.03893 A29 1.71343 0.00045 0.00000 -0.07403 -0.07345 1.63998 A30 1.71345 0.00046 0.00000 -0.06011 -0.05922 1.65422 A31 1.42265 0.01336 0.00000 -0.04145 -0.04167 1.38097 A32 1.91850 -0.00303 0.00000 -0.01093 -0.01098 1.90752 A33 1.91851 -0.00303 0.00000 -0.00035 -0.00048 1.91803 A34 1.94205 -0.00376 0.00000 -0.00369 -0.00411 1.93794 A35 1.94205 -0.00376 0.00000 0.00742 0.00705 1.94910 A36 2.17504 0.00347 0.00000 0.02356 0.02351 2.19856 D1 0.00000 0.00000 0.00000 -0.00008 -0.00031 -0.00031 D2 3.14159 0.00000 0.00000 0.00520 0.00472 -3.13687 D3 3.14158 0.00000 0.00000 -0.00554 -0.00583 3.13575 D4 -0.00001 0.00000 0.00000 -0.00026 -0.00080 -0.00081 D5 0.00000 0.00000 0.00000 -0.00296 -0.00277 -0.00278 D6 -3.14159 0.00000 0.00000 -0.00084 -0.00077 3.14082 D7 -3.14159 0.00000 0.00000 0.00192 0.00212 -3.13947 D8 0.00001 0.00000 0.00000 0.00404 0.00412 0.00413 D9 1.87762 0.00010 0.00000 -0.05590 -0.05603 1.82160 D10 -1.87777 -0.00010 0.00000 -0.00566 -0.00597 -1.88374 D11 -0.00007 0.00000 0.00000 -0.02388 -0.02468 -0.02475 D12 -1.26398 0.00010 0.00000 -0.06121 -0.06138 -1.32536 D13 1.26382 -0.00010 0.00000 -0.01097 -0.01133 1.25249 D14 3.14152 0.00000 0.00000 -0.02918 -0.03004 3.11148 D15 0.00001 0.00000 0.00000 0.00307 0.00319 0.00320 D16 -3.14159 0.00000 0.00000 0.00090 0.00091 -3.14068 D17 -3.14158 0.00000 0.00000 -0.00166 -0.00130 3.14030 D18 0.00000 0.00000 0.00000 -0.00383 -0.00359 -0.00359 D19 -1.86482 -0.00044 0.00000 0.11207 0.11325 -1.75157 D20 1.86501 0.00044 0.00000 -0.04935 -0.05032 1.81469 D21 0.00008 0.00000 0.00000 0.02416 0.02381 0.02390 D22 1.27677 -0.00044 0.00000 0.11720 0.11813 1.39490 D23 -1.27658 0.00044 0.00000 -0.04421 -0.04544 -1.32202 D24 -3.14151 0.00000 0.00000 0.02929 0.02870 -3.11281 D25 0.00000 0.00000 0.00000 -0.00305 -0.00301 -0.00301 D26 3.14159 0.00000 0.00000 -0.00317 -0.00321 3.13837 D27 -3.14159 0.00000 0.00000 -0.00087 -0.00071 3.14089 D28 0.00000 0.00000 0.00000 -0.00099 -0.00091 -0.00091 D29 0.00000 0.00000 0.00000 -0.00002 -0.00010 -0.00011 D30 3.14159 0.00000 0.00000 -0.00013 -0.00018 3.14141 D31 3.14159 0.00000 0.00000 0.00010 0.00010 -3.14150 D32 0.00000 0.00000 0.00000 -0.00001 0.00003 0.00003 D33 0.00001 0.00000 0.00000 0.00304 0.00301 0.00302 D34 -3.14159 0.00000 0.00000 0.00091 0.00100 -3.14059 D35 -3.14159 0.00000 0.00000 0.00315 0.00308 -3.13850 D36 0.00000 0.00000 0.00000 0.00102 0.00107 0.00107 D37 0.00008 0.00000 0.00000 0.02558 0.02534 0.02542 D38 1.91360 0.00052 0.00000 0.00823 0.00835 1.92195 D39 -1.91345 -0.00052 0.00000 0.03142 0.03130 -1.88215 D40 -2.11696 -0.00007 0.00000 0.02052 0.02107 -2.09589 D41 -0.20344 0.00045 0.00000 0.00317 0.00408 -0.19936 D42 2.25269 -0.00059 0.00000 0.02635 0.02704 2.27973 D43 2.11712 0.00007 0.00000 0.02942 0.02839 2.14551 D44 -2.25255 0.00059 0.00000 0.01207 0.01140 -2.24114 D45 0.20359 -0.00045 0.00000 0.03525 0.03436 0.23794 D46 -0.00008 0.00000 0.00000 -0.02570 -0.02536 -0.02544 D47 -1.88776 -0.00168 0.00000 0.00088 0.00088 -1.88688 D48 1.88759 0.00168 0.00000 -0.04125 -0.04119 1.84640 D49 2.11814 -0.00007 0.00000 -0.02533 -0.02567 2.09248 D50 0.23047 -0.00175 0.00000 0.00124 0.00057 0.23104 D51 -2.27737 0.00161 0.00000 -0.04088 -0.04150 -2.31887 D52 -2.11831 0.00007 0.00000 -0.02492 -0.02397 -2.14228 D53 2.27720 -0.00161 0.00000 0.00165 0.00226 2.27947 D54 -0.23063 0.00175 0.00000 -0.04048 -0.03981 -0.27044 Item Value Threshold Converged? Maximum Force 0.065925 0.000450 NO RMS Force 0.009152 0.000300 NO Maximum Displacement 0.142846 0.001800 NO RMS Displacement 0.040963 0.001200 NO Predicted change in Energy= 1.584217D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.829206 -0.677812 -0.012599 2 6 0 0.858315 0.739538 -0.012669 3 6 0 2.113358 1.391728 0.002232 4 6 0 3.309826 0.682960 0.013055 5 6 0 3.281889 -0.716058 0.012873 6 6 0 2.058441 -1.377394 0.002007 7 6 0 -0.355281 -1.520799 -0.019774 8 6 0 -0.293375 1.615955 -0.020897 9 1 0 2.136993 2.482081 0.003062 10 1 0 4.260829 1.212396 0.021409 11 1 0 4.211189 -1.282743 0.021112 12 1 0 2.041442 -2.467876 0.002862 13 1 0 -0.628272 -2.008837 -0.942175 14 1 0 -0.606408 2.070059 -0.942639 15 1 0 -0.580184 2.114055 0.886872 16 1 0 -0.601764 -2.052429 0.886192 17 16 0 -2.220132 -0.033477 0.025201 18 8 0 -2.888671 -0.076448 -1.236570 19 8 0 -2.846224 -0.077619 1.308260 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.417649 0.000000 3 C 2.435623 1.414463 0.000000 4 C 2.829458 2.452299 1.390686 0.000000 5 C 2.453113 2.827211 2.410050 1.399297 0.000000 6 C 1.414442 2.433499 2.769666 2.410631 1.390794 7 C 1.453853 2.565539 3.818046 4.276756 3.725276 8 C 2.553747 1.447261 2.417266 3.722189 4.268716 9 H 3.419864 2.161416 1.090609 2.147667 3.396907 10 H 3.917918 3.435383 2.155032 1.088476 2.162714 11 H 3.435824 3.915677 3.399125 2.162523 1.088484 12 H 2.161963 3.418703 3.860274 3.396567 2.146550 13 H 2.181738 3.259983 4.469036 4.864859 4.227618 14 H 3.236782 2.186446 2.958047 4.263131 4.877941 15 H 3.254220 2.183517 2.925664 4.236009 4.867137 16 H 2.178319 3.276410 4.473867 4.852345 4.198968 17 S 3.116899 3.174244 4.561893 5.576188 5.544214 18 O 3.960096 4.025379 5.358215 6.368645 6.328193 19 O 3.951416 4.016990 5.334992 6.336639 6.295983 6 7 8 9 10 6 C 0.000000 7 C 2.418077 0.000000 8 C 3.806797 3.137365 0.000000 9 H 3.860274 4.715400 2.580201 0.000000 10 H 3.399692 5.364749 4.572245 2.474493 0.000000 11 H 2.154913 4.572854 5.356801 4.298432 2.495633 12 H 1.090615 2.577159 4.704212 4.950878 4.297724 13 H 2.916955 1.078670 3.755000 5.358032 5.933645 14 H 4.458555 3.716047 1.074155 2.930932 5.035372 15 H 4.464923 3.752965 1.074433 2.880905 4.999742 16 H 2.883426 1.078962 3.791432 5.370520 5.920451 17 S 4.484734 2.385753 2.536759 5.031209 6.599627 18 O 5.263122 3.159874 3.328311 5.774085 7.372855 19 O 5.239413 3.170369 3.339445 5.752222 7.336916 11 12 13 14 15 11 H 0.000000 12 H 2.472383 0.000000 13 H 4.987536 2.869004 0.000000 14 H 5.948054 5.338346 4.078955 0.000000 15 H 5.936753 5.352427 4.510650 1.830228 0.000000 16 H 4.950282 2.817695 1.829079 4.509940 4.166539 17 S 6.551532 4.907933 2.715121 2.822355 2.836159 18 O 7.310604 5.617929 2.988344 3.146842 3.825758 19 O 7.274349 5.595236 3.703157 3.833516 3.180556 16 17 18 19 16 H 0.000000 17 S 2.727011 0.000000 18 O 3.693314 1.428585 0.000000 19 O 3.019209 1.428349 2.545184 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.822362 -0.681269 -0.018756 2 6 0 0.874401 0.735423 -0.017157 3 6 0 2.139781 1.367200 0.002280 4 6 0 3.324586 0.639150 0.015943 5 6 0 3.274016 -0.759232 0.014116 6 6 0 2.040066 -1.400669 -0.001201 7 6 0 -0.375583 -1.504968 -0.030466 8 6 0 -0.262927 1.630373 -0.027902 9 1 0 2.181053 2.457026 0.004399 10 1 0 4.284001 1.153117 0.027774 11 1 0 4.193996 -1.340891 0.024542 12 1 0 2.005422 -2.490733 -0.001614 13 1 0 -0.653618 -1.987540 -0.954235 14 1 0 -0.565756 2.090466 -0.950082 15 1 0 -0.544408 2.132080 0.879547 16 1 0 -0.633399 -2.033505 0.874154 17 16 0 -2.216252 0.012291 0.010508 18 8 0 -2.881545 -0.018510 -1.253332 19 8 0 -2.846890 -0.023080 1.291612 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3311324 0.5574476 0.4989228 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 328.2483696185 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:\y3c\exercise 3\ult solution\cheletropic ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999985 -0.000579 -0.000731 0.005307 Ang= -0.62 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = 0.587815679949E-01 A.U. after 19 cycles NFock= 18 Conv=0.69D-08 -V/T= 1.0017 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 0.001241131 -0.001483458 -0.000216334 2 6 0.002411792 0.000214567 -0.000179996 3 6 -0.000089336 0.000060088 0.000382960 4 6 -0.000084698 -0.000194568 0.000002189 5 6 -0.000138366 0.000231857 0.000009405 6 6 0.000192724 0.000080265 0.000362874 7 6 -0.051683607 0.041001199 0.001206427 8 6 -0.049772761 -0.040130306 0.001117075 9 1 0.000037686 -0.000041104 -0.000007169 10 1 0.000007139 0.000008840 -0.000027422 11 1 0.000044951 -0.000024334 -0.000029259 12 1 -0.000025360 0.000015383 -0.000015446 13 1 0.001092134 -0.000955860 -0.000070143 14 1 0.000939166 0.001141887 -0.000772060 15 1 0.001345363 0.001823440 0.000473922 16 1 0.001308631 -0.001490266 -0.000243916 17 16 0.087077031 -0.002377419 -0.001978204 18 8 0.003065259 0.001070111 0.005022311 19 8 0.003031120 0.001049678 -0.005037212 ------------------------------------------------------------------- Cartesian Forces: Max 0.087077031 RMS 0.016822373 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.058488537 RMS 0.007970845 Search for a saddle point. Step number 2 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.04095 -0.00424 -0.00382 0.00419 0.00917 Eigenvalues --- 0.01060 0.01143 0.01239 0.01745 0.02191 Eigenvalues --- 0.02209 0.02643 0.02711 0.02797 0.02950 Eigenvalues --- 0.03386 0.03441 0.03567 0.04184 0.04464 Eigenvalues --- 0.04998 0.05128 0.05170 0.06217 0.08699 Eigenvalues --- 0.10905 0.10949 0.11282 0.11289 0.13143 Eigenvalues --- 0.15041 0.15299 0.16515 0.23028 0.25721 Eigenvalues --- 0.25795 0.26207 0.26511 0.27098 0.27183 Eigenvalues --- 0.27766 0.28121 0.39439 0.40352 0.47349 Eigenvalues --- 0.48096 0.49491 0.52588 0.53409 0.54405 Eigenvalues --- 0.68212 Eigenvectors required to have negative eigenvalues: R18 R15 A31 A29 D22 1 0.68153 0.61166 -0.18070 -0.10333 0.09944 D19 A23 A30 A24 D12 1 0.09799 -0.09709 -0.09525 -0.09374 -0.07992 RFO step: Lambda0=6.111775373D-02 Lambda=-1.37518609D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.334 Iteration 1 RMS(Cart)= 0.04376867 RMS(Int)= 0.00590086 Iteration 2 RMS(Cart)= 0.00826089 RMS(Int)= 0.00077311 Iteration 3 RMS(Cart)= 0.00002548 RMS(Int)= 0.00077294 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00077294 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67897 -0.00417 0.00000 0.00304 0.00285 2.68182 R2 2.67291 -0.00030 0.00000 0.00209 0.00207 2.67498 R3 2.74738 -0.00170 0.00000 -0.00764 -0.00749 2.73990 R4 2.67295 -0.00045 0.00000 0.00137 0.00132 2.67427 R5 2.73493 -0.00047 0.00000 -0.01543 -0.01573 2.71919 R6 2.62802 0.00026 0.00000 -0.00084 -0.00083 2.62719 R7 2.06095 -0.00004 0.00000 0.00022 0.00022 2.06117 R8 2.64429 0.00050 0.00000 -0.00003 0.00004 2.64433 R9 2.05692 0.00001 0.00000 -0.00002 -0.00002 2.05690 R10 2.62822 0.00028 0.00000 -0.00077 -0.00072 2.62750 R11 2.05694 0.00005 0.00000 0.00015 0.00015 2.05708 R12 2.06096 -0.00001 0.00000 0.00039 0.00039 2.06136 R13 2.03839 0.00022 0.00000 -0.00075 -0.00075 2.03764 R14 2.03894 0.00023 0.00000 0.00047 0.00047 2.03941 R15 4.50842 -0.05849 0.00000 -0.00713 -0.00679 4.50163 R16 2.02986 0.00087 0.00000 -0.00561 -0.00561 2.02425 R17 2.03038 0.00089 0.00000 -0.00443 -0.00443 2.02595 R18 4.79378 -0.05614 0.00000 0.26211 0.26195 5.05573 R19 2.69963 -0.00590 0.00000 -0.00504 -0.00504 2.69460 R20 2.69919 -0.00589 0.00000 -0.00584 -0.00584 2.69335 A1 2.06764 0.00101 0.00000 -0.00411 -0.00413 2.06351 A2 2.20985 -0.00566 0.00000 0.00956 0.00930 2.21915 A3 2.00569 0.00466 0.00000 -0.00550 -0.00527 2.00041 A4 2.07055 0.00126 0.00000 0.00049 0.00067 2.07122 A5 2.20074 -0.00569 0.00000 -0.00050 -0.00125 2.19949 A6 2.01188 0.00444 0.00000 -0.00003 0.00051 2.01239 A7 2.12759 -0.00117 0.00000 0.00162 0.00148 2.12907 A8 2.07170 0.00062 0.00000 -0.00153 -0.00147 2.07023 A9 2.08390 0.00054 0.00000 -0.00010 -0.00003 2.08386 A10 2.08561 -0.00001 0.00000 -0.00109 -0.00110 2.08451 A11 2.09884 0.00000 0.00000 0.00042 0.00043 2.09927 A12 2.09873 0.00001 0.00000 0.00067 0.00068 2.09941 A13 2.08631 0.00002 0.00000 -0.00021 -0.00019 2.08612 A14 2.09840 -0.00001 0.00000 0.00025 0.00024 2.09864 A15 2.09847 -0.00001 0.00000 -0.00004 -0.00005 2.09842 A16 2.12867 -0.00111 0.00000 0.00327 0.00320 2.13187 A17 2.07259 0.00053 0.00000 -0.00172 -0.00169 2.07090 A18 2.08192 0.00058 0.00000 -0.00155 -0.00152 2.08040 A19 2.06321 -0.00038 0.00000 0.01097 0.01151 2.07472 A20 2.05745 -0.00057 0.00000 -0.00130 -0.00090 2.05655 A21 1.84966 0.00021 0.00000 0.04928 0.04953 1.89919 A22 2.02336 -0.00019 0.00000 0.01155 0.00987 2.03323 A23 1.67132 0.00083 0.00000 -0.05709 -0.05659 1.61473 A24 1.68382 0.00108 0.00000 -0.03298 -0.03383 1.64999 A25 2.08609 -0.00023 0.00000 0.02631 0.02269 2.10878 A26 2.08100 -0.00047 0.00000 0.01463 0.01246 2.09346 A27 1.78295 -0.00069 0.00000 -0.01534 -0.01578 1.76717 A28 2.03893 -0.00007 0.00000 0.01637 0.01145 2.05038 A29 1.63998 0.00109 0.00000 -0.07923 -0.07868 1.56130 A30 1.65422 0.00150 0.00000 -0.04471 -0.04369 1.61053 A31 1.38097 0.01183 0.00000 -0.04486 -0.04508 1.33589 A32 1.90752 -0.00261 0.00000 -0.01727 -0.01731 1.89021 A33 1.91803 -0.00250 0.00000 0.00342 0.00338 1.92141 A34 1.93794 -0.00298 0.00000 -0.00782 -0.00849 1.92945 A35 1.94910 -0.00281 0.00000 0.01661 0.01623 1.96533 A36 2.19856 0.00249 0.00000 0.02133 0.02123 2.21978 D1 -0.00031 0.00000 0.00000 -0.00084 -0.00117 -0.00148 D2 -3.13687 0.00007 0.00000 0.00969 0.00898 -3.12790 D3 3.13575 -0.00007 0.00000 -0.01191 -0.01238 3.12337 D4 -0.00081 0.00001 0.00000 -0.00138 -0.00223 -0.00304 D5 -0.00278 -0.00005 0.00000 -0.00559 -0.00532 -0.00810 D6 3.14082 -0.00002 0.00000 -0.00132 -0.00122 3.13961 D7 -3.13947 0.00004 0.00000 0.00416 0.00446 -3.13502 D8 0.00413 0.00007 0.00000 0.00844 0.00856 0.01269 D9 1.82160 0.00095 0.00000 -0.07287 -0.07303 1.74857 D10 -1.88374 -0.00122 0.00000 -0.03015 -0.03051 -1.91425 D11 -0.02475 -0.00003 0.00000 -0.03958 -0.04074 -0.06549 D12 -1.32536 0.00088 0.00000 -0.08360 -0.08388 -1.40924 D13 1.25249 -0.00129 0.00000 -0.04088 -0.04137 1.21113 D14 3.11148 -0.00010 0.00000 -0.05032 -0.05159 3.05988 D15 0.00320 0.00005 0.00000 0.00676 0.00694 0.01014 D16 -3.14068 0.00002 0.00000 0.00190 0.00191 -3.13877 D17 3.14030 -0.00004 0.00000 -0.00265 -0.00214 3.13815 D18 -0.00359 -0.00007 0.00000 -0.00751 -0.00717 -0.01076 D19 -1.75157 -0.00081 0.00000 0.13217 0.13304 -1.61853 D20 1.81469 0.00119 0.00000 -0.02140 -0.02193 1.79275 D21 0.02390 -0.00001 0.00000 0.03659 0.03600 0.05990 D22 1.39490 -0.00073 0.00000 0.14240 0.14289 1.53779 D23 -1.32202 0.00127 0.00000 -0.01118 -0.01208 -1.33411 D24 -3.11281 0.00007 0.00000 0.04681 0.04585 -3.06696 D25 -0.00301 -0.00005 0.00000 -0.00627 -0.00621 -0.00923 D26 3.13837 -0.00004 0.00000 -0.00681 -0.00687 3.13150 D27 3.14089 -0.00002 0.00000 -0.00138 -0.00115 3.13974 D28 -0.00091 -0.00001 0.00000 -0.00191 -0.00180 -0.00271 D29 -0.00011 0.00000 0.00000 -0.00024 -0.00036 -0.00047 D30 3.14141 0.00000 0.00000 -0.00056 -0.00063 3.14079 D31 -3.14150 -0.00001 0.00000 0.00030 0.00030 -3.14120 D32 0.00003 0.00000 0.00000 -0.00003 0.00003 0.00005 D33 0.00302 0.00005 0.00000 0.00620 0.00617 0.00919 D34 -3.14059 0.00002 0.00000 0.00190 0.00204 -3.13855 D35 -3.13850 0.00004 0.00000 0.00653 0.00644 -3.13206 D36 0.00107 0.00001 0.00000 0.00223 0.00231 0.00339 D37 0.02542 0.00025 0.00000 0.03941 0.03908 0.06450 D38 1.92195 0.00090 0.00000 0.01889 0.01908 1.94103 D39 -1.88215 -0.00068 0.00000 0.03614 0.03604 -1.84611 D40 -2.09589 0.00027 0.00000 0.03577 0.03618 -2.05972 D41 -0.19936 0.00092 0.00000 0.01526 0.01618 -0.18318 D42 2.27973 -0.00067 0.00000 0.03250 0.03314 2.31286 D43 2.14551 0.00013 0.00000 0.03983 0.03877 2.18428 D44 -2.24114 0.00078 0.00000 0.01931 0.01877 -2.22237 D45 0.23794 -0.00080 0.00000 0.03656 0.03573 0.27368 D46 -0.02544 -0.00023 0.00000 -0.03917 -0.03861 -0.06405 D47 -1.88688 -0.00176 0.00000 -0.00585 -0.00592 -1.89280 D48 1.84640 0.00151 0.00000 -0.05277 -0.05282 1.79358 D49 2.09248 -0.00030 0.00000 -0.03827 -0.03819 2.05428 D50 0.23104 -0.00182 0.00000 -0.00495 -0.00551 0.22553 D51 -2.31887 0.00144 0.00000 -0.05187 -0.05241 -2.37128 D52 -2.14228 -0.00004 0.00000 -0.03745 -0.03623 -2.17852 D53 2.27947 -0.00156 0.00000 -0.00413 -0.00355 2.27592 D54 -0.27044 0.00170 0.00000 -0.05105 -0.05045 -0.32089 Item Value Threshold Converged? Maximum Force 0.058489 0.000450 NO RMS Force 0.007971 0.000300 NO Maximum Displacement 0.164392 0.001800 NO RMS Displacement 0.048306 0.001200 NO Predicted change in Energy= 1.435047D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.832096 -0.651503 -0.034382 2 6 0 0.882995 0.766740 -0.034886 3 6 0 2.147502 1.400795 0.006097 4 6 0 3.333894 0.676604 0.034623 5 6 0 3.286051 -0.721896 0.033981 6 6 0 2.053817 -1.365344 0.005415 7 6 0 -0.354107 -1.485060 -0.051390 8 6 0 -0.249521 1.654145 -0.056167 9 1 0 2.185457 2.490857 0.008374 10 1 0 4.291765 1.193095 0.056453 11 1 0 4.206907 -1.302011 0.055370 12 1 0 2.022687 -2.455720 0.007960 13 1 0 -0.670185 -1.921845 -0.985194 14 1 0 -0.637911 2.026278 -0.982507 15 1 0 -0.560947 2.146081 0.844048 16 1 0 -0.595041 -2.036882 0.844233 17 16 0 -2.278284 -0.085629 0.066147 18 8 0 -2.957157 -0.151706 -1.186056 19 8 0 -2.858840 -0.159720 1.365697 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419157 0.000000 3 C 2.438003 1.415162 0.000000 4 C 2.833306 2.453541 1.390249 0.000000 5 C 2.455916 2.827624 2.408918 1.399318 0.000000 6 C 1.415540 2.432741 2.767725 2.410188 1.390411 7 C 1.449891 2.569299 3.819622 4.275692 3.720277 8 C 2.546838 1.438935 2.411179 3.715467 4.260747 9 H 3.421672 2.161216 1.090725 2.147349 3.396136 10 H 3.921747 3.436544 2.154887 1.088464 2.163135 11 H 3.438104 3.916154 3.398343 2.162753 1.088562 12 H 2.162058 3.418330 3.858535 3.395796 2.145440 13 H 2.185099 3.247144 4.467880 4.881046 4.257980 14 H 3.198496 2.190337 3.021108 4.316412 4.897263 15 H 3.246334 2.181760 2.931435 4.240792 4.866302 16 H 2.174387 3.289033 4.476789 4.843037 4.177149 17 S 3.163034 3.275733 4.669116 5.663792 5.600687 18 O 3.991816 4.112847 5.467086 6.461694 6.386803 19 O 3.978075 4.101377 5.417304 6.389143 6.312622 6 7 8 9 10 6 C 0.000000 7 C 2.411567 0.000000 8 C 3.798219 3.140950 0.000000 9 H 3.858448 4.718142 2.575533 0.000000 10 H 3.399504 5.363606 4.566019 2.474476 0.000000 11 H 2.154600 4.565934 5.348930 4.298176 2.496549 12 H 1.090823 2.568045 4.696598 4.949254 4.297082 13 H 2.951471 1.078275 3.718569 5.349187 5.950531 14 H 4.441226 3.643764 1.071184 3.028050 5.106402 15 H 4.457623 3.745634 1.072088 2.891358 5.007724 16 H 2.858500 1.079211 3.814943 5.378684 5.910518 17 S 4.517572 2.382158 2.675379 5.154279 6.693338 18 O 5.291727 3.137064 3.445147 5.903921 7.476576 19 O 5.238138 3.168335 3.481429 5.857713 7.394280 11 12 13 14 15 11 H 0.000000 12 H 2.470650 0.000000 13 H 5.025235 2.919406 0.000000 14 H 5.968832 5.305479 3.948255 0.000000 15 H 5.936647 5.343293 4.461623 1.832097 0.000000 16 H 4.921488 2.779798 1.834580 4.455119 4.183103 17 S 6.598288 4.911116 2.657629 2.872394 2.921456 18 O 7.361260 5.615425 2.898962 3.188095 3.891397 19 O 7.276439 5.562767 3.663603 3.901945 3.296839 16 17 18 19 16 H 0.000000 17 S 2.691861 0.000000 18 O 3.640818 1.425920 0.000000 19 O 2.986713 1.425259 2.553659 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.823394 -0.656322 -0.051546 2 6 0 0.923005 0.759311 -0.043386 3 6 0 2.208190 1.349240 0.011080 4 6 0 3.368730 0.584506 0.044564 5 6 0 3.272860 -0.811494 0.035396 6 6 0 2.019506 -1.411991 -0.006458 7 6 0 -0.390583 -1.448459 -0.082595 8 6 0 -0.178142 1.685266 -0.068255 9 1 0 2.283564 2.437320 0.020008 10 1 0 4.343581 1.067600 0.076818 11 1 0 4.173037 -1.423064 0.060528 12 1 0 1.950903 -2.500647 -0.010513 13 1 0 -0.714064 -1.868908 -1.021348 14 1 0 -0.546150 2.075689 -0.995388 15 1 0 -0.479611 2.182612 0.832375 16 1 0 -0.657438 -1.996637 0.807903 17 16 0 -2.266402 0.015680 0.028205 18 8 0 -2.937187 -0.020031 -1.229578 19 8 0 -2.859456 -0.045616 1.322769 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3271437 0.5445269 0.4889550 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 327.2568540240 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:\y3c\exercise 3\ult solution\cheletropic ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999982 -0.002530 -0.000967 0.005295 Ang= -0.68 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = 0.727643193184E-01 A.U. after 20 cycles NFock= 19 Conv=0.46D-08 -V/T= 1.0021 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 0.000646913 -0.003335591 -0.001120707 2 6 0.002378701 0.001465364 -0.000853593 3 6 0.000875603 -0.000037081 0.001635144 4 6 -0.000452258 0.000427685 0.000013500 5 6 -0.000543422 -0.000343215 0.000045308 6 6 0.000994372 0.000074412 0.001540309 7 6 -0.047044628 0.035046143 0.002785638 8 6 -0.041947067 -0.034092019 0.002336905 9 1 0.000018858 -0.000052070 -0.000043433 10 1 0.000016111 -0.000003236 -0.000124657 11 1 0.000049685 -0.000016820 -0.000135317 12 1 -0.000038099 0.000028895 -0.000072503 13 1 0.001518446 -0.000867344 -0.000421608 14 1 0.000397734 0.000597552 -0.001502164 15 1 0.002342533 0.003472388 0.000580661 16 1 0.002531202 -0.002928371 -0.000690550 17 16 0.074908063 -0.000705794 -0.004076376 18 8 0.001630936 0.000684468 0.003500740 19 8 0.001716317 0.000584633 -0.003397297 ------------------------------------------------------------------- Cartesian Forces: Max 0.074908063 RMS 0.014571880 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.049339000 RMS 0.006594315 Search for a saddle point. Step number 3 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 Eigenvalues --- -0.04766 -0.00512 -0.00313 0.00419 0.00898 Eigenvalues --- 0.01060 0.01143 0.01239 0.01744 0.02190 Eigenvalues --- 0.02205 0.02643 0.02708 0.02795 0.02950 Eigenvalues --- 0.03407 0.03439 0.03558 0.04168 0.04452 Eigenvalues --- 0.04980 0.05074 0.05159 0.06214 0.08691 Eigenvalues --- 0.10853 0.10905 0.11278 0.11286 0.13107 Eigenvalues --- 0.15041 0.15296 0.16511 0.22994 0.25721 Eigenvalues --- 0.25795 0.26206 0.26508 0.27081 0.27173 Eigenvalues --- 0.27765 0.28121 0.39399 0.40295 0.47312 Eigenvalues --- 0.48096 0.49491 0.52569 0.53407 0.54404 Eigenvalues --- 0.68202 Eigenvectors required to have negative eigenvalues: R18 R15 A31 D22 D19 1 -0.68700 -0.59881 0.17783 -0.13069 -0.12447 A29 A23 D12 D9 A24 1 0.11630 0.10414 0.09996 0.09419 0.08786 RFO step: Lambda0=4.530142795D-02 Lambda=-1.78042727D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.413 Iteration 1 RMS(Cart)= 0.05507206 RMS(Int)= 0.00534462 Iteration 2 RMS(Cart)= 0.00734058 RMS(Int)= 0.00067860 Iteration 3 RMS(Cart)= 0.00002162 RMS(Int)= 0.00067846 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00067846 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68182 -0.00198 0.00000 0.00505 0.00480 2.68662 R2 2.67498 0.00021 0.00000 0.00471 0.00468 2.67967 R3 2.73990 -0.00167 0.00000 -0.01164 -0.01146 2.72844 R4 2.67427 0.00018 0.00000 0.00339 0.00333 2.67760 R5 2.71919 0.00025 0.00000 -0.01545 -0.01583 2.70337 R6 2.62719 -0.00022 0.00000 -0.00341 -0.00338 2.62381 R7 2.06117 -0.00005 0.00000 0.00011 0.00011 2.06128 R8 2.64433 0.00082 0.00000 0.00262 0.00271 2.64704 R9 2.05690 0.00001 0.00000 0.00000 0.00000 2.05690 R10 2.62750 -0.00018 0.00000 -0.00333 -0.00327 2.62423 R11 2.05708 0.00005 0.00000 0.00031 0.00031 2.05739 R12 2.06136 -0.00003 0.00000 0.00040 0.00040 2.06176 R13 2.03764 0.00027 0.00000 -0.00107 -0.00107 2.03658 R14 2.03941 0.00036 0.00000 0.00169 0.00169 2.04110 R15 4.50163 -0.04934 0.00000 0.00294 0.00336 4.50499 R16 2.02425 0.00136 0.00000 -0.00135 -0.00135 2.02290 R17 2.02595 0.00140 0.00000 0.00091 0.00091 2.02687 R18 5.05573 -0.04540 0.00000 0.25448 0.25430 5.31003 R19 2.69460 -0.00388 0.00000 -0.00406 -0.00406 2.69054 R20 2.69335 -0.00383 0.00000 -0.00547 -0.00547 2.68788 A1 2.06351 0.00056 0.00000 -0.00560 -0.00561 2.05790 A2 2.21915 -0.00435 0.00000 0.00645 0.00600 2.22515 A3 2.00041 0.00378 0.00000 -0.00114 -0.00087 1.99955 A4 2.07122 0.00082 0.00000 0.00107 0.00126 2.07248 A5 2.19949 -0.00466 0.00000 -0.00639 -0.00747 2.19202 A6 2.01239 0.00384 0.00000 0.00507 0.00579 2.01817 A7 2.12907 -0.00091 0.00000 0.00125 0.00105 2.13012 A8 2.07023 0.00047 0.00000 -0.00231 -0.00223 2.06799 A9 2.08386 0.00043 0.00000 0.00100 0.00107 2.08494 A10 2.08451 0.00015 0.00000 -0.00088 -0.00090 2.08361 A11 2.09927 -0.00007 0.00000 0.00141 0.00142 2.10069 A12 2.09941 -0.00009 0.00000 -0.00053 -0.00052 2.09888 A13 2.08612 0.00021 0.00000 0.00041 0.00042 2.08654 A14 2.09864 -0.00011 0.00000 -0.00112 -0.00112 2.09753 A15 2.09842 -0.00009 0.00000 0.00070 0.00070 2.09912 A16 2.13187 -0.00083 0.00000 0.00355 0.00344 2.13531 A17 2.07090 0.00037 0.00000 -0.00331 -0.00328 2.06762 A18 2.08040 0.00046 0.00000 -0.00029 -0.00025 2.08015 A19 2.07472 -0.00053 0.00000 0.01624 0.01712 2.09184 A20 2.05655 -0.00111 0.00000 -0.01020 -0.01018 2.04637 A21 1.89919 0.00036 0.00000 0.05280 0.05278 1.95197 A22 2.03323 -0.00011 0.00000 0.00694 0.00576 2.03900 A23 1.61473 0.00118 0.00000 -0.06418 -0.06351 1.55123 A24 1.64999 0.00198 0.00000 -0.01607 -0.01673 1.63326 A25 2.10878 -0.00002 0.00000 0.02549 0.02188 2.13066 A26 2.09346 -0.00073 0.00000 0.00195 0.00107 2.09453 A27 1.76717 -0.00099 0.00000 -0.00972 -0.01037 1.75680 A28 2.05038 0.00013 0.00000 0.00254 -0.00036 2.05002 A29 1.56130 0.00094 0.00000 -0.09666 -0.09615 1.46515 A30 1.61053 0.00250 0.00000 -0.00825 -0.00712 1.60341 A31 1.33589 0.00958 0.00000 -0.04946 -0.04974 1.28615 A32 1.89021 -0.00221 0.00000 -0.02942 -0.02970 1.86051 A33 1.92141 -0.00190 0.00000 0.01106 0.01128 1.93269 A34 1.92945 -0.00229 0.00000 -0.01916 -0.02051 1.90894 A35 1.96533 -0.00171 0.00000 0.03386 0.03359 1.99891 A36 2.21978 0.00167 0.00000 0.01947 0.01931 2.23909 D1 -0.00148 0.00001 0.00000 -0.00113 -0.00153 -0.00301 D2 -3.12790 0.00024 0.00000 0.02014 0.01924 -3.10865 D3 3.12337 -0.00021 0.00000 -0.02335 -0.02398 3.09939 D4 -0.00304 0.00002 0.00000 -0.00208 -0.00321 -0.00625 D5 -0.00810 -0.00018 0.00000 -0.01200 -0.01170 -0.01980 D6 3.13961 -0.00003 0.00000 -0.00231 -0.00222 3.13739 D7 -3.13502 0.00009 0.00000 0.00740 0.00781 -3.12720 D8 0.01269 0.00023 0.00000 0.01709 0.01729 0.02998 D9 1.74857 0.00114 0.00000 -0.09394 -0.09398 1.65459 D10 -1.91425 -0.00243 0.00000 -0.06569 -0.06588 -1.98012 D11 -0.06549 -0.00030 0.00000 -0.05663 -0.05792 -0.12340 D12 -1.40924 0.00091 0.00000 -0.11552 -0.11584 -1.52509 D13 1.21113 -0.00267 0.00000 -0.08727 -0.08773 1.12339 D14 3.05988 -0.00054 0.00000 -0.07820 -0.07977 2.98011 D15 0.01014 0.00016 0.00000 0.01361 0.01385 0.02399 D16 -3.13877 0.00004 0.00000 0.00318 0.00323 -3.13554 D17 3.13815 -0.00011 0.00000 -0.00551 -0.00499 3.13316 D18 -0.01076 -0.00023 0.00000 -0.01594 -0.01562 -0.02637 D19 -1.61853 -0.00039 0.00000 0.16183 0.16248 -1.45605 D20 1.79275 0.00227 0.00000 0.03186 0.03161 1.82437 D21 0.05990 0.00011 0.00000 0.04710 0.04615 0.10605 D22 1.53779 -0.00015 0.00000 0.18249 0.18271 1.72050 D23 -1.33411 0.00251 0.00000 0.05252 0.05184 -1.28226 D24 -3.06696 0.00035 0.00000 0.06776 0.06638 -3.00058 D25 -0.00923 -0.00017 0.00000 -0.01303 -0.01299 -0.02222 D26 3.13150 -0.00017 0.00000 -0.01452 -0.01460 3.11690 D27 3.13974 -0.00005 0.00000 -0.00250 -0.00226 3.13748 D28 -0.00271 -0.00005 0.00000 -0.00399 -0.00386 -0.00658 D29 -0.00047 0.00001 0.00000 -0.00023 -0.00037 -0.00083 D30 3.14079 -0.00001 0.00000 -0.00162 -0.00167 3.13911 D31 -3.14120 0.00001 0.00000 0.00126 0.00124 -3.13996 D32 0.00005 -0.00001 0.00000 -0.00013 -0.00007 -0.00001 D33 0.00919 0.00017 0.00000 0.01285 0.01285 0.02204 D34 -3.13855 0.00002 0.00000 0.00310 0.00329 -3.13526 D35 -3.13206 0.00018 0.00000 0.01425 0.01416 -3.11791 D36 0.00339 0.00004 0.00000 0.00450 0.00460 0.00799 D37 0.06450 0.00070 0.00000 0.05275 0.05240 0.11690 D38 1.94103 0.00119 0.00000 0.02327 0.02364 1.96467 D39 -1.84611 -0.00061 0.00000 0.03283 0.03276 -1.81335 D40 -2.05972 0.00068 0.00000 0.04868 0.04895 -2.01077 D41 -0.18318 0.00117 0.00000 0.01920 0.02019 -0.16300 D42 2.31286 -0.00063 0.00000 0.02876 0.02930 2.34217 D43 2.18428 0.00048 0.00000 0.05026 0.04943 2.23370 D44 -2.22237 0.00097 0.00000 0.02078 0.02066 -2.20171 D45 0.27368 -0.00083 0.00000 0.03035 0.02978 0.30346 D46 -0.06405 -0.00064 0.00000 -0.05130 -0.05048 -0.11452 D47 -1.89280 -0.00171 0.00000 -0.00636 -0.00679 -1.89959 D48 1.79358 0.00098 0.00000 -0.06150 -0.06188 1.73171 D49 2.05428 -0.00056 0.00000 -0.04819 -0.04710 2.00718 D50 0.22553 -0.00163 0.00000 -0.00325 -0.00341 0.22212 D51 -2.37128 0.00106 0.00000 -0.05839 -0.05849 -2.42977 D52 -2.17852 -0.00036 0.00000 -0.04958 -0.04817 -2.22668 D53 2.27592 -0.00143 0.00000 -0.00464 -0.00448 2.27144 D54 -0.32089 0.00126 0.00000 -0.05978 -0.05957 -0.38045 Item Value Threshold Converged? Maximum Force 0.049339 0.000450 NO RMS Force 0.006594 0.000300 NO Maximum Displacement 0.203313 0.001800 NO RMS Displacement 0.058436 0.001200 NO Predicted change in Energy= 9.836007D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.834540 -0.625690 -0.068938 2 6 0 0.908457 0.794084 -0.070300 3 6 0 2.181784 1.410192 0.011703 4 6 0 3.355878 0.670934 0.064803 5 6 0 3.287716 -0.728159 0.064052 6 6 0 2.048907 -1.353461 0.011305 7 6 0 -0.354853 -1.443763 -0.096021 8 6 0 -0.209418 1.686009 -0.106725 9 1 0 2.233242 2.499749 0.016122 10 1 0 4.320821 1.173010 0.104327 11 1 0 4.200304 -1.320600 0.103017 12 1 0 2.002506 -2.443495 0.017052 13 1 0 -0.729851 -1.814257 -1.036005 14 1 0 -0.690863 1.956963 -1.023623 15 1 0 -0.510820 2.204913 0.782267 16 1 0 -0.567180 -2.036906 0.781319 17 16 0 -2.335835 -0.136152 0.125395 18 8 0 -3.021612 -0.222778 -1.119326 19 8 0 -2.872546 -0.253312 1.437391 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.421697 0.000000 3 C 2.442618 1.416924 0.000000 4 C 2.838356 2.454239 1.388459 0.000000 5 C 2.458914 2.827746 2.407981 1.400753 0.000000 6 C 1.418018 2.432947 2.766845 2.410230 1.388680 7 C 1.443826 2.569937 3.819842 4.274031 3.715646 8 C 2.536776 1.430561 2.409969 3.710948 4.252919 9 H 3.425196 2.161439 1.090780 2.146449 3.396116 10 H 3.926766 3.437776 2.154139 1.088465 2.164110 11 H 3.441051 3.916399 3.397056 2.163498 1.088725 12 H 2.162395 3.418550 3.857858 3.396110 2.143910 13 H 2.189802 3.228015 4.469047 4.907254 4.304716 14 H 3.147758 2.195208 3.102090 4.383453 4.921587 15 H 3.247592 2.175237 2.911265 4.221279 4.852589 16 H 2.163166 3.304128 4.475667 4.820391 4.133704 17 S 3.213828 3.380691 4.776294 5.748970 5.654959 18 O 4.016910 4.192841 5.569664 6.547768 6.439210 19 O 4.018728 4.203112 5.508728 6.444493 6.329326 6 7 8 9 10 6 C 0.000000 7 C 2.407849 0.000000 8 C 3.788448 3.133168 0.000000 9 H 3.857619 4.718273 2.577567 0.000000 10 H 3.399015 5.361863 4.564075 2.475076 0.000000 11 H 2.153602 4.561167 5.341287 4.297901 2.496521 12 H 1.091036 2.563083 4.686228 4.948625 4.296662 13 H 3.005110 1.077710 3.658726 5.338308 5.977743 14 H 4.419991 3.540944 1.070471 3.150568 5.196521 15 H 4.450685 3.756135 1.072571 2.864225 4.986901 16 H 2.811392 1.080104 3.844049 5.386012 5.886801 17 S 4.552012 2.383938 2.809947 5.276020 6.784204 18 O 5.316665 3.106374 3.546444 6.026184 7.573432 19 O 5.240681 3.179198 3.638339 5.972305 7.453588 11 12 13 14 15 11 H 0.000000 12 H 2.469534 0.000000 13 H 5.084044 2.995104 0.000000 14 H 5.994603 5.263200 3.771442 0.000000 15 H 5.923286 5.339480 4.416764 1.831702 0.000000 16 H 4.868479 2.711587 1.838124 4.384530 4.242193 17 S 6.642630 4.914954 2.596934 2.899536 3.040188 18 O 7.406444 5.609341 2.791400 3.192620 3.976659 19 O 7.276322 5.529954 3.625655 3.962530 3.471283 16 17 18 19 16 H 0.000000 17 S 2.677918 0.000000 18 O 3.595518 1.423771 0.000000 19 O 2.987699 1.422363 2.561240 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.826242 -0.630544 -0.102644 2 6 0 0.974341 0.783218 -0.078827 3 6 0 2.276779 1.330144 0.031632 4 6 0 3.409665 0.529439 0.088753 5 6 0 3.268426 -0.863942 0.063257 6 6 0 1.999533 -1.422335 -0.017621 7 6 0 -0.403778 -1.384431 -0.160442 8 6 0 -0.094673 1.733134 -0.115888 9 1 0 2.385092 2.415275 0.055297 10 1 0 4.398849 0.979402 0.150445 11 1 0 4.148084 -1.504079 0.105045 12 1 0 1.896093 -2.508374 -0.031060 13 1 0 -0.783491 -1.719397 -1.111797 14 1 0 -0.547467 2.043864 -1.034763 15 1 0 -0.381827 2.252661 0.777445 16 1 0 -0.659987 -1.979759 0.703598 17 16 0 -2.316743 0.021715 0.055137 18 8 0 -2.987352 -0.008533 -1.200448 19 8 0 -2.878481 -0.088359 1.357232 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3206618 0.5317582 0.4793250 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 326.2900430493 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:\y3c\exercise 3\ult solution\cheletropic ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999968 -0.006144 -0.000767 0.005159 Ang= -0.92 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = 0.819342765554E-01 A.U. after 21 cycles NFock= 20 Conv=0.29D-08 -V/T= 1.0024 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 -0.003530590 -0.005840319 -0.003781982 2 6 -0.002745116 0.004476994 -0.002893669 3 6 0.004888557 -0.000114155 0.004816237 4 6 -0.002100223 0.003800878 0.000010828 5 6 -0.002412428 -0.003439590 0.000081993 6 6 0.004546021 -0.000239173 0.004606864 7 6 -0.035139367 0.027817262 0.004191585 8 6 -0.029474466 -0.027959440 0.003347318 9 1 -0.000017809 -0.000009266 -0.000149316 10 1 0.000067037 -0.000009042 -0.000346112 11 1 0.000095817 -0.000022344 -0.000385810 12 1 -0.000031571 0.000001263 -0.000196182 13 1 0.000451352 0.001050876 -0.000779801 14 1 -0.001448905 -0.002182126 -0.001282255 15 1 0.004227123 0.006114812 -0.000606579 16 1 0.003449778 -0.004820135 -0.001821238 17 16 0.057611162 0.000890545 -0.005148967 18 8 0.000507649 0.000413030 0.002095065 19 8 0.001055979 0.000069931 -0.001757977 ------------------------------------------------------------------- Cartesian Forces: Max 0.057611162 RMS 0.011371284 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.037292961 RMS 0.005053978 Search for a saddle point. Step number 4 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.05528 -0.00892 -0.00032 0.00419 0.00870 Eigenvalues --- 0.01058 0.01142 0.01239 0.01743 0.02187 Eigenvalues --- 0.02197 0.02643 0.02701 0.02791 0.02949 Eigenvalues --- 0.03419 0.03440 0.03542 0.04149 0.04432 Eigenvalues --- 0.04940 0.05006 0.05133 0.06205 0.08672 Eigenvalues --- 0.10735 0.10904 0.11272 0.11280 0.13023 Eigenvalues --- 0.15039 0.15292 0.16496 0.22877 0.25720 Eigenvalues --- 0.25794 0.26205 0.26500 0.27064 0.27169 Eigenvalues --- 0.27764 0.28121 0.39161 0.40202 0.47260 Eigenvalues --- 0.48096 0.49490 0.52544 0.53393 0.54400 Eigenvalues --- 0.68181 Eigenvectors required to have negative eigenvalues: R18 R15 D22 A31 D19 1 -0.65668 -0.59838 -0.17258 0.17079 -0.15928 A29 D12 D9 A23 A24 1 0.13609 0.13599 0.12262 0.11612 0.07610 RFO step: Lambda0=2.500214337D-02 Lambda=-2.76657586D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.564 Iteration 1 RMS(Cart)= 0.06902864 RMS(Int)= 0.00471867 Iteration 2 RMS(Cart)= 0.00455747 RMS(Int)= 0.00082473 Iteration 3 RMS(Cart)= 0.00004479 RMS(Int)= 0.00082334 Iteration 4 RMS(Cart)= 0.00000009 RMS(Int)= 0.00082334 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68662 0.00091 0.00000 0.00397 0.00383 2.69045 R2 2.67967 0.00256 0.00000 0.02269 0.02268 2.70235 R3 2.72844 -0.00398 0.00000 -0.02621 -0.02582 2.70262 R4 2.67760 0.00285 0.00000 0.02277 0.02271 2.70031 R5 2.70337 -0.00263 0.00000 -0.02879 -0.02928 2.67409 R6 2.62381 -0.00223 0.00000 -0.02052 -0.02050 2.60331 R7 2.06128 -0.00001 0.00000 0.00016 0.00016 2.06143 R8 2.64704 0.00317 0.00000 0.02046 0.02053 2.66757 R9 2.05690 0.00004 0.00000 0.00032 0.00032 2.05722 R10 2.62423 -0.00204 0.00000 -0.01978 -0.01974 2.60449 R11 2.05739 0.00008 0.00000 0.00069 0.00069 2.05808 R12 2.06176 0.00000 0.00000 0.00043 0.00043 2.06219 R13 2.03658 0.00016 0.00000 -0.00019 -0.00019 2.03638 R14 2.04110 0.00049 0.00000 0.00510 0.00510 2.04620 R15 4.50499 -0.03729 0.00000 -0.02065 -0.02011 4.48488 R16 2.02290 0.00120 0.00000 0.00290 0.00290 2.02579 R17 2.02687 0.00127 0.00000 0.00600 0.00600 2.03286 R18 5.31003 -0.03345 0.00000 0.20777 0.20740 5.51743 R19 2.69054 -0.00210 0.00000 -0.00215 -0.00215 2.68839 R20 2.68788 -0.00203 0.00000 -0.00441 -0.00441 2.68347 A1 2.05790 0.00001 0.00000 -0.00690 -0.00702 2.05088 A2 2.22515 -0.00298 0.00000 0.00184 0.00135 2.22650 A3 1.99955 0.00295 0.00000 0.00393 0.00396 2.00350 A4 2.07248 0.00008 0.00000 -0.00122 -0.00101 2.07146 A5 2.19202 -0.00299 0.00000 -0.00809 -0.00957 2.18245 A6 2.01817 0.00290 0.00000 0.00832 0.00913 2.02731 A7 2.13012 -0.00064 0.00000 0.00143 0.00118 2.13130 A8 2.06799 0.00029 0.00000 -0.00913 -0.00907 2.05893 A9 2.08494 0.00035 0.00000 0.00743 0.00749 2.09242 A10 2.08361 0.00053 0.00000 0.00051 0.00045 2.08406 A11 2.10069 -0.00023 0.00000 0.00701 0.00704 2.10773 A12 2.09888 -0.00030 0.00000 -0.00753 -0.00750 2.09139 A13 2.08654 0.00061 0.00000 0.00200 0.00196 2.08850 A14 2.09753 -0.00033 0.00000 -0.00801 -0.00800 2.08953 A15 2.09912 -0.00028 0.00000 0.00601 0.00602 2.10514 A16 2.13531 -0.00061 0.00000 0.00337 0.00323 2.13855 A17 2.06762 0.00026 0.00000 -0.00968 -0.00969 2.05793 A18 2.08015 0.00035 0.00000 0.00606 0.00606 2.08621 A19 2.09184 -0.00023 0.00000 0.02603 0.02719 2.11903 A20 2.04637 -0.00138 0.00000 -0.01997 -0.02092 2.02546 A21 1.95197 0.00022 0.00000 0.04894 0.04867 2.00064 A22 2.03900 -0.00005 0.00000 -0.00250 -0.00259 2.03641 A23 1.55123 0.00065 0.00000 -0.07428 -0.07347 1.47776 A24 1.63326 0.00271 0.00000 0.01613 0.01569 1.64895 A25 2.13066 0.00029 0.00000 0.02616 0.02135 2.15200 A26 2.09453 -0.00098 0.00000 -0.00913 -0.00931 2.08522 A27 1.75680 -0.00112 0.00000 -0.01141 -0.01179 1.74501 A28 2.05002 0.00037 0.00000 -0.00601 -0.00482 2.04521 A29 1.46515 -0.00032 0.00000 -0.12766 -0.12709 1.33806 A30 1.60341 0.00399 0.00000 0.05842 0.05949 1.66290 A31 1.28615 0.00665 0.00000 -0.04485 -0.04568 1.24048 A32 1.86051 -0.00184 0.00000 -0.04404 -0.04466 1.81585 A33 1.93269 -0.00112 0.00000 0.02201 0.02240 1.95509 A34 1.90894 -0.00189 0.00000 -0.03896 -0.04082 1.86812 A35 1.99891 -0.00045 0.00000 0.05371 0.05382 2.05274 A36 2.23909 0.00102 0.00000 0.01652 0.01645 2.25554 D1 -0.00301 0.00010 0.00000 0.00198 0.00153 -0.00148 D2 -3.10865 0.00064 0.00000 0.03663 0.03561 -3.07304 D3 3.09939 -0.00047 0.00000 -0.03552 -0.03629 3.06310 D4 -0.00625 0.00007 0.00000 -0.00087 -0.00222 -0.00847 D5 -0.01980 -0.00048 0.00000 -0.02297 -0.02267 -0.04247 D6 3.13739 -0.00007 0.00000 -0.00435 -0.00434 3.13305 D7 -3.12720 0.00014 0.00000 0.00975 0.01037 -3.11683 D8 0.02998 0.00055 0.00000 0.02837 0.02870 0.05868 D9 1.65459 -0.00018 0.00000 -0.12037 -0.12026 1.53432 D10 -1.98012 -0.00379 0.00000 -0.11373 -0.11345 -2.09357 D11 -0.12340 -0.00103 0.00000 -0.07273 -0.07397 -0.19738 D12 -1.52509 -0.00078 0.00000 -0.15702 -0.15743 -1.68251 D13 1.12339 -0.00440 0.00000 -0.15037 -0.15062 0.97277 D14 2.98011 -0.00163 0.00000 -0.10938 -0.11113 2.86897 D15 0.02399 0.00034 0.00000 0.02023 0.02051 0.04451 D16 -3.13554 0.00004 0.00000 0.00286 0.00301 -3.13253 D17 3.13316 -0.00026 0.00000 -0.01134 -0.01092 3.12224 D18 -0.02637 -0.00056 0.00000 -0.02871 -0.02842 -0.05480 D19 -1.45605 0.00155 0.00000 0.20725 0.20780 -1.24825 D20 1.82437 0.00430 0.00000 0.11231 0.11188 1.93625 D21 0.10605 0.00052 0.00000 0.05244 0.05117 0.15721 D22 1.72050 0.00212 0.00000 0.24111 0.24128 1.96178 D23 -1.28226 0.00487 0.00000 0.14616 0.14536 -1.13690 D24 -3.00058 0.00109 0.00000 0.08630 0.08464 -2.91594 D25 -0.02222 -0.00042 0.00000 -0.02183 -0.02185 -0.04407 D26 3.11690 -0.00045 0.00000 -0.02453 -0.02466 3.09224 D27 3.13748 -0.00011 0.00000 -0.00413 -0.00386 3.13363 D28 -0.00658 -0.00014 0.00000 -0.00683 -0.00667 -0.01324 D29 -0.00083 0.00003 0.00000 0.00072 0.00058 -0.00026 D30 3.13911 -0.00005 0.00000 -0.00308 -0.00308 3.13603 D31 -3.13996 0.00006 0.00000 0.00340 0.00334 -3.13662 D32 -0.00001 -0.00003 0.00000 -0.00040 -0.00032 -0.00033 D33 0.02204 0.00042 0.00000 0.02198 0.02207 0.04410 D34 -3.13526 0.00002 0.00000 0.00309 0.00331 -3.13194 D35 -3.11791 0.00051 0.00000 0.02580 0.02577 -3.09213 D36 0.00799 0.00010 0.00000 0.00691 0.00702 0.01501 D37 0.11690 0.00140 0.00000 0.06378 0.06357 0.18047 D38 1.96467 0.00129 0.00000 0.02173 0.02226 1.98693 D39 -1.81335 -0.00026 0.00000 0.02258 0.02252 -1.79083 D40 -2.01077 0.00131 0.00000 0.05820 0.05823 -1.95254 D41 -0.16300 0.00120 0.00000 0.01616 0.01692 -0.14607 D42 2.34217 -0.00035 0.00000 0.01700 0.01719 2.35935 D43 2.23370 0.00129 0.00000 0.06503 0.06498 2.29868 D44 -2.20171 0.00118 0.00000 0.02298 0.02367 -2.17803 D45 0.30346 -0.00037 0.00000 0.02383 0.02393 0.32739 D46 -0.11452 -0.00126 0.00000 -0.05952 -0.05859 -0.17311 D47 -1.89959 -0.00165 0.00000 -0.00721 -0.00823 -1.90782 D48 1.73171 0.00017 0.00000 -0.06198 -0.06278 1.66892 D49 2.00718 -0.00100 0.00000 -0.05267 -0.04948 1.95770 D50 0.22212 -0.00140 0.00000 -0.00037 0.00087 0.22299 D51 -2.42977 0.00043 0.00000 -0.05513 -0.05368 -2.48345 D52 -2.22668 -0.00104 0.00000 -0.06237 -0.06171 -2.28839 D53 2.27144 -0.00143 0.00000 -0.01007 -0.01136 2.26008 D54 -0.38045 0.00039 0.00000 -0.06484 -0.06590 -0.44636 Item Value Threshold Converged? Maximum Force 0.037293 0.000450 NO RMS Force 0.005054 0.000300 NO Maximum Displacement 0.247059 0.001800 NO RMS Displacement 0.070688 0.001200 NO Predicted change in Energy=-2.018952D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.829280 -0.601520 -0.116925 2 6 0 0.924479 0.819015 -0.119350 3 6 0 2.213353 1.420322 0.018876 4 6 0 3.366121 0.670642 0.102088 5 6 0 3.278076 -0.738225 0.104140 6 6 0 2.043019 -1.344563 0.023379 7 6 0 -0.359454 -1.395875 -0.152767 8 6 0 -0.176124 1.707077 -0.168687 9 1 0 2.271777 2.509607 0.024178 10 1 0 4.340589 1.152364 0.161082 11 1 0 4.186505 -1.335911 0.164479 12 1 0 1.976804 -2.433760 0.034276 13 1 0 -0.814796 -1.683519 -1.086128 14 1 0 -0.777027 1.851537 -1.044608 15 1 0 -0.413913 2.303730 0.694267 16 1 0 -0.512716 -2.060601 0.688134 17 16 0 -2.369542 -0.184396 0.199946 18 8 0 -3.052228 -0.278629 -1.044619 19 8 0 -2.873026 -0.360016 1.516055 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.423723 0.000000 3 C 2.453965 1.428941 0.000000 4 C 2.846388 2.456148 1.377613 0.000000 5 C 2.462551 2.830965 2.408366 1.411617 0.000000 6 C 1.430021 2.439789 2.770130 2.412021 1.378236 7 C 1.430165 2.560340 3.818346 4.267945 3.705419 8 C 2.518559 1.415068 2.413920 3.700678 4.240924 9 H 3.432174 2.166545 1.090864 2.141366 3.401094 10 H 3.934805 3.443773 2.148757 1.088634 2.169448 11 H 3.448112 3.919831 3.392837 2.168681 1.089088 12 H 2.167204 3.422211 3.861364 3.401781 2.138464 13 H 2.193869 3.197251 4.474880 4.943076 4.365996 14 H 3.075436 2.194841 3.203017 4.458150 4.946751 15 H 3.262521 2.158158 2.852910 4.160085 4.820013 16 H 2.139624 3.318094 4.471710 4.780012 4.057072 17 S 3.241429 3.458230 4.859098 5.799870 5.675517 18 O 4.003871 4.227901 5.634164 6.588722 6.450087 19 O 4.053643 4.299501 5.593068 6.479855 6.322389 6 7 8 9 10 6 C 0.000000 7 C 2.409468 0.000000 8 C 3.778094 3.108405 0.000000 9 H 3.860953 4.712481 2.583307 0.000000 10 H 3.395944 5.355598 4.562582 2.478071 0.000000 11 H 2.148142 4.557410 5.329476 4.298124 2.493043 12 H 1.091262 2.563258 4.671491 4.952170 4.296957 13 H 3.084316 1.077608 3.570118 5.323722 6.014629 14 H 4.394122 3.393440 1.072003 3.297054 5.304011 15 H 4.449342 3.795723 1.075745 2.775669 4.920897 16 H 2.736127 1.082804 3.878510 5.392684 5.844271 17 S 4.565945 2.373298 2.919699 5.369394 6.842097 18 O 5.313980 3.048717 3.603091 6.104230 7.625956 19 O 5.231148 3.189987 3.792692 6.076959 7.493964 11 12 13 14 15 11 H 0.000000 12 H 2.470830 0.000000 13 H 5.166997 3.100193 0.000000 14 H 6.021492 5.206855 3.535501 0.000000 15 H 5.889950 5.347422 4.385050 1.833035 0.000000 16 H 4.783520 2.600863 1.838873 4.286850 4.365454 17 S 6.656500 4.896714 2.513680 2.868804 3.203062 18 O 7.414784 5.576717 2.642261 3.116753 4.080810 19 O 7.253696 5.478772 3.572021 3.980097 3.717272 16 17 18 19 16 H 0.000000 17 S 2.684451 0.000000 18 O 3.553447 1.422632 0.000000 19 O 3.024650 1.420029 2.568227 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.819286 -0.602480 -0.173490 2 6 0 1.013335 0.806960 -0.120447 3 6 0 2.337382 1.310459 0.067333 4 6 0 3.432787 0.478807 0.146446 5 6 0 3.246695 -0.919493 0.093620 6 6 0 1.974613 -1.433877 -0.035809 7 6 0 -0.420767 -1.309179 -0.264146 8 6 0 -0.021197 1.771658 -0.159412 9 1 0 2.471476 2.392006 0.114856 10 1 0 4.436810 0.888136 0.243968 11 1 0 4.109561 -1.581567 0.150473 12 1 0 1.832374 -2.515371 -0.067308 13 1 0 -0.872925 -1.530123 -1.217023 14 1 0 -0.589745 1.989654 -1.041694 15 1 0 -0.237084 2.352081 0.720206 16 1 0 -0.639790 -1.991336 0.547739 17 16 0 -2.349245 0.027581 0.091650 18 8 0 -3.007306 0.026704 -1.169634 19 8 0 -2.894639 -0.159441 1.389360 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3072773 0.5243187 0.4742421 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 325.8112695682 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:\y3c\exercise 3\ult solution\cheletropic ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999920 -0.011605 -0.000450 0.004950 Ang= -1.45 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = 0.784051961793E-01 A.U. after 20 cycles NFock= 19 Conv=0.78D-08 -V/T= 1.0023 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 -0.014314968 -0.013005723 -0.008543166 2 6 -0.014911652 0.013724515 -0.006939850 3 6 0.012155499 0.000313483 0.010069887 4 6 -0.004641843 0.010886513 -0.000146459 5 6 -0.005700348 -0.009990725 -0.000055319 6 6 0.011119958 -0.001510856 0.010078579 7 6 -0.010459451 0.018542400 0.003877755 8 6 -0.010018392 -0.023478261 0.003825485 9 1 -0.000150750 0.000132220 -0.000261112 10 1 0.000228371 -0.000101364 -0.000541399 11 1 0.000262016 0.000043826 -0.000650468 12 1 -0.000098043 -0.000118810 -0.000297250 13 1 -0.002532551 0.005206616 -0.000404051 14 1 -0.004812295 -0.006722983 0.001457360 15 1 0.006618400 0.010278995 -0.004483818 16 1 0.003776920 -0.007463591 -0.004249531 17 16 0.032839127 0.003526135 -0.003145988 18 8 -0.000410453 0.000333971 0.000544274 19 8 0.001050455 -0.000596361 -0.000134929 ------------------------------------------------------------------- Cartesian Forces: Max 0.032839127 RMS 0.008640189 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.020012312 RMS 0.004086353 Search for a saddle point. Step number 5 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.06854 -0.01119 0.00405 0.00428 0.00877 Eigenvalues --- 0.01058 0.01141 0.01239 0.01742 0.02182 Eigenvalues --- 0.02190 0.02642 0.02691 0.02787 0.02949 Eigenvalues --- 0.03409 0.03451 0.03543 0.04129 0.04398 Eigenvalues --- 0.04868 0.04962 0.05094 0.06198 0.08658 Eigenvalues --- 0.10580 0.10904 0.11259 0.11269 0.12844 Eigenvalues --- 0.15032 0.15284 0.16447 0.22780 0.25720 Eigenvalues --- 0.25792 0.26202 0.26492 0.27045 0.27163 Eigenvalues --- 0.27764 0.28120 0.38811 0.40017 0.47188 Eigenvalues --- 0.48096 0.49489 0.52487 0.53358 0.54387 Eigenvalues --- 0.68137 Eigenvectors required to have negative eigenvalues: R18 R15 D22 D19 D12 1 -0.60388 -0.57884 -0.21998 -0.19930 0.17431 A29 A31 D9 A23 D54 1 0.15721 0.15701 0.15246 0.12450 0.08096 RFO step: Lambda0=2.695231565D-03 Lambda=-3.78969685D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.612 Iteration 1 RMS(Cart)= 0.07540673 RMS(Int)= 0.00558912 Iteration 2 RMS(Cart)= 0.00521634 RMS(Int)= 0.00077357 Iteration 3 RMS(Cart)= 0.00005029 RMS(Int)= 0.00077187 Iteration 4 RMS(Cart)= 0.00000011 RMS(Int)= 0.00077187 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69045 0.00817 0.00000 0.01141 0.01106 2.70151 R2 2.70235 0.00754 0.00000 0.04279 0.04275 2.74510 R3 2.70262 -0.01102 0.00000 -0.04679 -0.04699 2.65563 R4 2.70031 0.00821 0.00000 0.04628 0.04625 2.74655 R5 2.67409 -0.01098 0.00000 -0.04167 -0.04177 2.63232 R6 2.60331 -0.00528 0.00000 -0.03836 -0.03832 2.56499 R7 2.06143 0.00012 0.00000 0.00026 0.00026 2.06170 R8 2.66757 0.00887 0.00000 0.04342 0.04351 2.71108 R9 2.05722 0.00013 0.00000 0.00066 0.00066 2.05788 R10 2.60449 -0.00487 0.00000 -0.03714 -0.03710 2.56739 R11 2.05808 0.00016 0.00000 0.00080 0.00080 2.05887 R12 2.06219 0.00012 0.00000 0.00024 0.00024 2.06242 R13 2.03638 0.00003 0.00000 0.00220 0.00220 2.03859 R14 2.04620 0.00075 0.00000 0.00805 0.00805 2.05425 R15 4.48488 -0.01943 0.00000 -0.06682 -0.06675 4.41813 R16 2.02579 0.00060 0.00000 0.00923 0.00923 2.03502 R17 2.03286 0.00064 0.00000 0.01107 0.01107 2.04393 R18 5.51743 -0.02001 0.00000 -0.15646 -0.15623 5.36120 R19 2.68839 -0.00030 0.00000 0.00253 0.00253 2.69091 R20 2.68347 -0.00042 0.00000 -0.00058 -0.00058 2.68289 A1 2.05088 -0.00085 0.00000 -0.00379 -0.00373 2.04715 A2 2.22650 -0.00137 0.00000 -0.01324 -0.01451 2.21200 A3 2.00350 0.00216 0.00000 0.01466 0.01524 2.01875 A4 2.07146 -0.00119 0.00000 -0.00753 -0.00744 2.06402 A5 2.18245 -0.00023 0.00000 -0.00005 -0.00120 2.18125 A6 2.02731 0.00136 0.00000 0.00553 0.00604 2.03335 A7 2.13130 -0.00046 0.00000 0.00110 0.00090 2.13219 A8 2.05893 0.00002 0.00000 -0.01526 -0.01520 2.04372 A9 2.09242 0.00043 0.00000 0.01375 0.01381 2.10623 A10 2.08406 0.00148 0.00000 0.00440 0.00434 2.08840 A11 2.10773 -0.00056 0.00000 0.01173 0.01176 2.11949 A12 2.09139 -0.00092 0.00000 -0.01614 -0.01610 2.07528 A13 2.08850 0.00155 0.00000 0.00451 0.00445 2.09295 A14 2.08953 -0.00094 0.00000 -0.01585 -0.01582 2.07371 A15 2.10514 -0.00061 0.00000 0.01132 0.01135 2.11649 A16 2.13855 -0.00057 0.00000 -0.00025 -0.00049 2.13806 A17 2.05793 0.00015 0.00000 -0.01436 -0.01432 2.04361 A18 2.08621 0.00040 0.00000 0.01405 0.01409 2.10030 A19 2.11903 0.00053 0.00000 0.02827 0.02731 2.14634 A20 2.02546 -0.00098 0.00000 -0.01409 -0.01387 2.01159 A21 2.00064 -0.00124 0.00000 -0.02309 -0.02368 1.97696 A22 2.03641 -0.00030 0.00000 -0.01119 -0.01026 2.02615 A23 1.47776 -0.00061 0.00000 -0.04747 -0.04705 1.43071 A24 1.64895 0.00358 0.00000 0.06484 0.06558 1.71453 A25 2.15200 0.00056 0.00000 0.01729 0.01546 2.16746 A26 2.08522 -0.00091 0.00000 -0.01535 -0.01787 2.06735 A27 1.74501 -0.00144 0.00000 -0.00369 -0.00416 1.74085 A28 2.04521 0.00028 0.00000 -0.00331 0.00049 2.04570 A29 1.33806 -0.00264 0.00000 -0.09162 -0.09040 1.24765 A30 1.66290 0.00632 0.00000 0.13220 0.13217 1.79507 A31 1.24048 0.00362 0.00000 0.01736 0.01628 1.25676 A32 1.81585 -0.00172 0.00000 -0.04361 -0.04370 1.77215 A33 1.95509 -0.00027 0.00000 0.02384 0.02328 1.97838 A34 1.86812 -0.00204 0.00000 -0.05256 -0.05249 1.81563 A35 2.05274 0.00085 0.00000 0.04692 0.04666 2.09939 A36 2.25554 0.00070 0.00000 0.00697 0.00726 2.26281 D1 -0.00148 0.00036 0.00000 0.00801 0.00808 0.00660 D2 -3.07304 0.00139 0.00000 0.04429 0.04440 -3.02865 D3 3.06310 -0.00074 0.00000 -0.03102 -0.03064 3.03246 D4 -0.00847 0.00028 0.00000 0.00526 0.00568 -0.00279 D5 -0.04247 -0.00091 0.00000 -0.02656 -0.02667 -0.06914 D6 3.13305 -0.00019 0.00000 -0.00758 -0.00782 3.12522 D7 -3.11683 0.00019 0.00000 0.00863 0.00895 -3.10788 D8 0.05868 0.00091 0.00000 0.02761 0.02780 0.08648 D9 1.53432 -0.00360 0.00000 -0.13931 -0.13960 1.39473 D10 -2.09357 -0.00539 0.00000 -0.13643 -0.13603 -2.22960 D11 -0.19738 -0.00225 0.00000 -0.07752 -0.07671 -0.27409 D12 -1.68251 -0.00479 0.00000 -0.17810 -0.17845 -1.86097 D13 0.97277 -0.00658 0.00000 -0.17522 -0.17488 0.79789 D14 2.86897 -0.00344 0.00000 -0.11630 -0.11557 2.75341 D15 0.04451 0.00040 0.00000 0.01519 0.01516 0.05966 D16 -3.13253 -0.00001 0.00000 0.00177 0.00187 -3.13066 D17 3.12224 -0.00058 0.00000 -0.01806 -0.01832 3.10391 D18 -0.05480 -0.00100 0.00000 -0.03148 -0.03161 -0.08641 D19 -1.24825 0.00532 0.00000 0.16622 0.16641 -1.08183 D20 1.93625 0.00763 0.00000 0.20532 0.20437 2.14062 D21 0.15721 0.00128 0.00000 0.05526 0.05538 0.21260 D22 1.96178 0.00642 0.00000 0.20214 0.20264 2.16442 D23 -1.13690 0.00872 0.00000 0.24125 0.24060 -0.89630 D24 -2.91594 0.00237 0.00000 0.09118 0.09161 -2.82433 D25 -0.04407 -0.00071 0.00000 -0.02089 -0.02102 -0.06508 D26 3.09224 -0.00069 0.00000 -0.02135 -0.02142 3.07083 D27 3.13363 -0.00028 0.00000 -0.00664 -0.00668 3.12695 D28 -0.01324 -0.00026 0.00000 -0.00710 -0.00708 -0.02033 D29 -0.00026 0.00010 0.00000 0.00217 0.00218 0.00192 D30 3.13603 -0.00005 0.00000 -0.00115 -0.00107 3.13496 D31 -3.13662 0.00008 0.00000 0.00255 0.00249 -3.13413 D32 -0.00033 -0.00006 0.00000 -0.00077 -0.00076 -0.00109 D33 0.04410 0.00076 0.00000 0.02202 0.02218 0.06628 D34 -3.13194 0.00002 0.00000 0.00221 0.00219 -3.12975 D35 -3.09213 0.00090 0.00000 0.02546 0.02559 -3.06654 D36 0.01501 0.00016 0.00000 0.00564 0.00561 0.02061 D37 0.18047 0.00220 0.00000 0.07038 0.07090 0.25137 D38 1.98693 0.00114 0.00000 0.02985 0.03028 2.01721 D39 -1.79083 0.00014 0.00000 0.01859 0.01876 -1.77207 D40 -1.95254 0.00212 0.00000 0.06593 0.06539 -1.88715 D41 -0.14607 0.00107 0.00000 0.02540 0.02476 -0.12131 D42 2.35935 0.00007 0.00000 0.01414 0.01325 2.37260 D43 2.29868 0.00269 0.00000 0.08336 0.08389 2.38257 D44 -2.17803 0.00164 0.00000 0.04283 0.04326 -2.13477 D45 0.32739 0.00063 0.00000 0.03157 0.03175 0.35914 D46 -0.17311 -0.00197 0.00000 -0.06503 -0.06553 -0.23864 D47 -1.90782 -0.00162 0.00000 -0.03763 -0.03764 -1.94546 D48 1.66892 -0.00083 0.00000 -0.03977 -0.03945 1.62947 D49 1.95770 -0.00131 0.00000 -0.05202 -0.05068 1.90702 D50 0.22299 -0.00096 0.00000 -0.02462 -0.02279 0.20020 D51 -2.48345 -0.00017 0.00000 -0.02676 -0.02460 -2.50805 D52 -2.28839 -0.00236 0.00000 -0.08290 -0.08550 -2.37389 D53 2.26008 -0.00202 0.00000 -0.05550 -0.05761 2.20247 D54 -0.44636 -0.00123 0.00000 -0.05764 -0.05942 -0.50578 Item Value Threshold Converged? Maximum Force 0.020012 0.000450 NO RMS Force 0.004086 0.000300 NO Maximum Displacement 0.248266 0.001800 NO RMS Displacement 0.077296 0.001200 NO Predicted change in Energy=-2.254275D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.811781 -0.615772 -0.167576 2 6 0 0.897798 0.811214 -0.166583 3 6 0 2.201911 1.421863 0.030417 4 6 0 3.335638 0.684115 0.143322 5 6 0 3.252974 -0.748132 0.148578 6 6 0 2.043676 -1.357475 0.038545 7 6 0 -0.361792 -1.387113 -0.218807 8 6 0 -0.192161 1.676909 -0.220533 9 1 0 2.244094 2.512023 0.038275 10 1 0 4.314020 1.155193 0.225399 11 1 0 4.172141 -1.326870 0.233582 12 1 0 1.971731 -2.446394 0.052879 13 1 0 -0.899016 -1.578687 -1.134471 14 1 0 -0.887886 1.723436 -1.041196 15 1 0 -0.315030 2.400816 0.573648 16 1 0 -0.454078 -2.143215 0.556758 17 16 0 -2.292872 -0.164655 0.273794 18 8 0 -2.994021 -0.228814 -0.963931 19 8 0 -2.767731 -0.371164 1.595716 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.429577 0.000000 3 C 2.474595 1.453414 0.000000 4 C 2.855909 2.460743 1.357335 0.000000 5 C 2.465136 2.842136 2.414037 1.434640 0.000000 6 C 1.452643 2.461366 2.783851 2.418312 1.358605 7 C 1.405299 2.534154 3.811172 4.253482 3.689147 8 C 2.503417 1.392964 2.420662 3.682852 4.229187 9 H 3.446302 2.178814 1.091003 2.131607 3.414471 10 H 3.944164 3.455799 2.137788 1.088983 2.180451 11 H 3.458121 3.931012 3.388011 2.179895 1.089509 12 H 2.178361 3.437078 3.875165 3.415920 2.129515 13 H 2.188359 3.142766 4.469453 4.968432 4.424370 14 H 3.020592 2.187640 3.284227 4.507930 4.966985 15 H 3.304379 2.132071 2.754712 4.057046 4.777783 16 H 2.111905 3.328580 4.476728 4.746227 3.981847 17 S 3.168152 3.365506 4.772772 5.693642 5.577861 18 O 3.907435 4.106541 5.541766 6.490302 6.366499 19 O 3.997742 4.235542 5.510213 6.361931 6.203644 6 7 8 9 10 6 C 0.000000 7 C 2.419377 0.000000 8 C 3.778038 3.068715 0.000000 9 H 3.874684 4.696807 2.588385 0.000000 10 H 3.391590 5.340773 4.558148 2.482055 0.000000 11 H 2.137601 4.556845 5.317522 4.300303 2.486129 12 H 1.091387 2.577056 4.664634 4.965913 4.299711 13 H 3.175584 1.078773 3.454538 5.290404 6.041448 14 H 4.387699 3.260155 1.076888 3.405353 5.383957 15 H 4.469292 3.870216 1.081601 2.616889 4.806346 16 H 2.669214 1.087064 3.907190 5.405571 5.807242 17 S 4.503755 2.337975 2.837024 5.272963 6.737609 18 O 5.259013 2.970773 3.469127 5.996203 7.532426 19 O 5.152400 3.180124 3.758581 5.988053 7.372838 11 12 13 14 15 11 H 0.000000 12 H 2.475438 0.000000 13 H 5.258479 3.225507 0.000000 14 H 6.044278 5.173189 3.303459 0.000000 15 H 5.843457 5.384786 4.369800 1.842479 0.000000 16 H 4.708796 2.496069 1.837639 4.206261 4.546189 17 S 6.568771 4.841691 2.434242 2.695936 3.253215 18 O 7.348036 5.532653 2.498057 2.872812 4.056611 19 O 7.136568 5.399021 3.521950 3.856744 3.839822 16 17 18 19 16 H 0.000000 17 S 2.715867 0.000000 18 O 3.525441 1.423969 0.000000 19 O 3.093960 1.419724 2.573570 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.787721 -0.608722 -0.247557 2 6 0 0.967048 0.807455 -0.170273 3 6 0 2.301707 1.318699 0.093785 4 6 0 3.380604 0.501880 0.199362 5 6 0 3.204084 -0.920076 0.128137 6 6 0 1.961397 -1.440713 -0.046438 7 6 0 -0.431768 -1.296118 -0.370843 8 6 0 -0.061622 1.745898 -0.209167 9 1 0 2.415019 2.401825 0.159268 10 1 0 4.384776 0.901614 0.332532 11 1 0 4.080270 -1.562662 0.208214 12 1 0 1.817800 -2.521714 -0.090519 13 1 0 -0.951939 -1.405330 -1.309589 14 1 0 -0.727193 1.879843 -1.045086 15 1 0 -0.161162 2.435900 0.617785 16 1 0 -0.597275 -2.082070 0.361684 17 16 0 -2.292790 0.026978 0.131294 18 8 0 -2.958182 0.071790 -1.126852 19 8 0 -2.820655 -0.212900 1.427223 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2845608 0.5411264 0.4891636 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 327.3222079007 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:\y3c\exercise 3\ult solution\cheletropic ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999967 -0.007839 -0.001638 -0.001340 Ang= -0.93 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = 0.582240367094E-01 A.U. after 18 cycles NFock= 17 Conv=0.84D-08 -V/T= 1.0017 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 -0.008554975 -0.013946400 -0.007403177 2 6 -0.010502738 0.017074468 -0.006595316 3 6 0.001395894 0.002250759 0.009101121 4 6 0.001489079 0.002508160 0.000353159 5 6 0.001169006 -0.002725905 0.000154244 6 6 0.000874983 -0.002231928 0.009343380 7 6 -0.001113304 0.008506718 0.003339522 8 6 -0.003448283 -0.016806030 0.003277207 9 1 -0.000356314 0.000140840 -0.000242775 10 1 0.000363498 -0.000403464 -0.000209922 11 1 0.000384824 0.000362870 -0.000280189 12 1 -0.000316754 -0.000112036 -0.000111043 13 1 -0.003248123 0.005686539 -0.000183433 14 1 -0.004557612 -0.006694545 0.004943747 15 1 0.004468586 0.009569489 -0.008798577 16 1 0.001970620 -0.008192696 -0.006576107 17 16 0.020761283 0.004786280 -0.000579188 18 8 -0.001699604 0.000928119 0.000448928 19 8 0.000919934 -0.000701237 0.000018420 ------------------------------------------------------------------- Cartesian Forces: Max 0.020761283 RMS 0.006289457 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013586416 RMS 0.003307139 Search for a saddle point. Step number 6 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.06938 -0.00419 0.00419 0.00855 0.00914 Eigenvalues --- 0.01091 0.01161 0.01244 0.01742 0.02179 Eigenvalues --- 0.02187 0.02641 0.02685 0.02784 0.02956 Eigenvalues --- 0.03408 0.03473 0.03549 0.04146 0.04393 Eigenvalues --- 0.04851 0.05010 0.05096 0.06231 0.08672 Eigenvalues --- 0.10550 0.10904 0.11230 0.11273 0.12587 Eigenvalues --- 0.15020 0.15290 0.16363 0.23187 0.25720 Eigenvalues --- 0.25791 0.26197 0.26496 0.27051 0.27165 Eigenvalues --- 0.27763 0.28119 0.38926 0.39817 0.47160 Eigenvalues --- 0.48097 0.49491 0.52408 0.53351 0.54368 Eigenvalues --- 0.68306 Eigenvectors required to have negative eigenvalues: R18 R15 D22 D19 D12 1 -0.59080 -0.57605 -0.22823 -0.20679 0.18208 D9 A31 A29 A23 D54 1 0.15997 0.15878 0.15706 0.12146 0.08864 RFO step: Lambda0=1.738040151D-04 Lambda=-2.95421715D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.476 Iteration 1 RMS(Cart)= 0.06849887 RMS(Int)= 0.00578352 Iteration 2 RMS(Cart)= 0.00763267 RMS(Int)= 0.00062791 Iteration 3 RMS(Cart)= 0.00001683 RMS(Int)= 0.00062779 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00062779 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70151 0.01152 0.00000 0.03320 0.03285 2.73436 R2 2.74510 0.00362 0.00000 0.00781 0.00778 2.75288 R3 2.65563 -0.00696 0.00000 -0.02909 -0.02920 2.62643 R4 2.74655 0.00385 0.00000 0.01056 0.01050 2.75705 R5 2.63232 -0.00968 0.00000 -0.02634 -0.02653 2.60580 R6 2.56499 0.00241 0.00000 0.00119 0.00120 2.56619 R7 2.06170 0.00013 0.00000 0.00004 0.00004 2.06174 R8 2.71108 0.00400 0.00000 0.00862 0.00872 2.71980 R9 2.05788 0.00014 0.00000 -0.00002 -0.00002 2.05786 R10 2.56739 0.00229 0.00000 0.00100 0.00109 2.56848 R11 2.05887 0.00011 0.00000 -0.00014 -0.00014 2.05874 R12 2.06242 0.00013 0.00000 -0.00008 -0.00008 2.06234 R13 2.03859 0.00076 0.00000 0.00344 0.00344 2.04202 R14 2.05425 0.00084 0.00000 0.00377 0.00377 2.05803 R15 4.41813 -0.00859 0.00000 0.00694 0.00686 4.42499 R16 2.03502 -0.00111 0.00000 0.00219 0.00219 2.03721 R17 2.04393 -0.00056 0.00000 0.00599 0.00599 2.04992 R18 5.36120 -0.01359 0.00000 -0.24977 -0.24941 5.11179 R19 2.69091 0.00040 0.00000 0.00371 0.00371 2.69462 R20 2.68289 -0.00019 0.00000 0.00054 0.00054 2.68343 A1 2.04715 -0.00055 0.00000 -0.00066 -0.00069 2.04646 A2 2.21200 -0.00045 0.00000 -0.01340 -0.01430 2.19769 A3 2.01875 0.00091 0.00000 0.01253 0.01337 2.03212 A4 2.06402 -0.00111 0.00000 -0.00832 -0.00804 2.05598 A5 2.18125 0.00094 0.00000 0.00389 0.00297 2.18422 A6 2.03335 0.00006 0.00000 0.00240 0.00276 2.03611 A7 2.13219 -0.00017 0.00000 0.00305 0.00290 2.13509 A8 2.04372 -0.00034 0.00000 -0.00363 -0.00356 2.04017 A9 2.10623 0.00050 0.00000 0.00054 0.00064 2.10687 A10 2.08840 0.00106 0.00000 0.00278 0.00273 2.09113 A11 2.11949 0.00000 0.00000 0.00175 0.00177 2.12126 A12 2.07528 -0.00105 0.00000 -0.00452 -0.00449 2.07079 A13 2.09295 0.00103 0.00000 0.00187 0.00191 2.09486 A14 2.07371 -0.00103 0.00000 -0.00405 -0.00407 2.06964 A15 2.11649 0.00000 0.00000 0.00219 0.00217 2.11866 A16 2.13806 -0.00031 0.00000 0.00047 0.00032 2.13839 A17 2.04361 -0.00019 0.00000 -0.00266 -0.00259 2.04102 A18 2.10030 0.00048 0.00000 0.00192 0.00197 2.10227 A19 2.14634 0.00043 0.00000 0.01318 0.01244 2.15879 A20 2.01159 0.00055 0.00000 0.01333 0.01397 2.02556 A21 1.97696 -0.00412 0.00000 -0.06427 -0.06435 1.91262 A22 2.02615 -0.00111 0.00000 -0.01725 -0.01733 2.00882 A23 1.43071 0.00059 0.00000 -0.00544 -0.00629 1.42442 A24 1.71453 0.00386 0.00000 0.04975 0.05138 1.76591 A25 2.16746 0.00097 0.00000 0.02094 0.02051 2.18797 A26 2.06735 -0.00045 0.00000 -0.01241 -0.01429 2.05306 A27 1.74085 -0.00186 0.00000 0.00545 0.00403 1.74487 A28 2.04570 -0.00060 0.00000 -0.01275 -0.01195 2.03375 A29 1.24765 -0.00257 0.00000 -0.03796 -0.03628 1.21138 A30 1.79507 0.00582 0.00000 0.09012 0.09001 1.88508 A31 1.25676 0.00420 0.00000 0.03842 0.03737 1.29413 A32 1.77215 -0.00144 0.00000 -0.01661 -0.01624 1.75592 A33 1.97838 -0.00023 0.00000 0.01278 0.01238 1.99076 A34 1.81563 -0.00234 0.00000 -0.04035 -0.04047 1.77515 A35 2.09939 0.00117 0.00000 0.02867 0.02848 2.12787 A36 2.26281 0.00029 0.00000 -0.00336 -0.00338 2.25942 D1 0.00660 0.00044 0.00000 0.00823 0.00877 0.01537 D2 -3.02865 0.00165 0.00000 0.03173 0.03277 -2.99588 D3 3.03246 -0.00055 0.00000 -0.00745 -0.00661 3.02585 D4 -0.00279 0.00066 0.00000 0.01605 0.01739 0.01461 D5 -0.06914 -0.00074 0.00000 -0.01248 -0.01293 -0.08207 D6 3.12522 -0.00032 0.00000 -0.00676 -0.00696 3.11826 D7 -3.10788 0.00021 0.00000 0.00310 0.00273 -3.10516 D8 0.08648 0.00063 0.00000 0.00881 0.00870 0.09518 D9 1.39473 -0.00486 0.00000 -0.11462 -0.11443 1.28030 D10 -2.22960 -0.00547 0.00000 -0.09827 -0.09766 -2.32726 D11 -0.27409 -0.00297 0.00000 -0.06952 -0.06756 -0.34165 D12 -1.86097 -0.00592 0.00000 -0.13081 -0.13048 -1.99145 D13 0.79789 -0.00653 0.00000 -0.11446 -0.11372 0.68418 D14 2.75341 -0.00403 0.00000 -0.08570 -0.08361 2.66979 D15 0.05966 0.00012 0.00000 0.00077 0.00048 0.06015 D16 -3.13066 0.00004 0.00000 0.00009 0.00007 -3.13058 D17 3.10391 -0.00093 0.00000 -0.02057 -0.02138 3.08253 D18 -0.08641 -0.00100 0.00000 -0.02125 -0.02179 -0.10820 D19 -1.08183 0.00627 0.00000 0.09333 0.09364 -0.98819 D20 2.14062 0.00755 0.00000 0.15767 0.15698 2.29760 D21 0.21260 0.00193 0.00000 0.05073 0.05153 0.26413 D22 2.16442 0.00752 0.00000 0.11705 0.11799 2.28241 D23 -0.89630 0.00881 0.00000 0.18139 0.18132 -0.71498 D24 -2.82433 0.00318 0.00000 0.07445 0.07588 -2.74845 D25 -0.06508 -0.00047 0.00000 -0.00655 -0.00665 -0.07173 D26 3.07083 -0.00031 0.00000 -0.00297 -0.00285 3.06798 D27 3.12695 -0.00037 0.00000 -0.00573 -0.00611 3.12084 D28 -0.02033 -0.00021 0.00000 -0.00216 -0.00231 -0.02264 D29 0.00192 0.00011 0.00000 0.00223 0.00246 0.00438 D30 3.13496 0.00012 0.00000 0.00350 0.00364 3.13860 D31 -3.13413 -0.00005 0.00000 -0.00127 -0.00125 -3.13538 D32 -0.00109 -0.00004 0.00000 -0.00001 -0.00007 -0.00116 D33 0.06628 0.00054 0.00000 0.00748 0.00757 0.07385 D34 -3.12975 0.00009 0.00000 0.00145 0.00126 -3.12849 D35 -3.06654 0.00054 0.00000 0.00621 0.00639 -3.06015 D36 0.02061 0.00008 0.00000 0.00018 0.00008 0.02069 D37 0.25137 0.00278 0.00000 0.06602 0.06681 0.31818 D38 2.01721 0.00133 0.00000 0.03356 0.03393 2.05114 D39 -1.77207 0.00011 0.00000 0.02405 0.02435 -1.74772 D40 -1.88715 0.00251 0.00000 0.06077 0.06093 -1.82622 D41 -0.12131 0.00105 0.00000 0.02831 0.02805 -0.09326 D42 2.37260 -0.00016 0.00000 0.01880 0.01847 2.39107 D43 2.38257 0.00392 0.00000 0.08313 0.08346 2.46603 D44 -2.13477 0.00246 0.00000 0.05067 0.05057 -2.08420 D45 0.35914 0.00124 0.00000 0.04115 0.04099 0.40013 D46 -0.23864 -0.00276 0.00000 -0.06155 -0.06241 -0.30105 D47 -1.94546 -0.00278 0.00000 -0.06357 -0.06338 -2.00884 D48 1.62947 -0.00107 0.00000 -0.03157 -0.03139 1.59809 D49 1.90702 -0.00117 0.00000 -0.04056 -0.04090 1.86612 D50 0.20020 -0.00119 0.00000 -0.04259 -0.04187 0.15833 D51 -2.50805 0.00052 0.00000 -0.01059 -0.00988 -2.51793 D52 -2.37389 -0.00359 0.00000 -0.08150 -0.08310 -2.45700 D53 2.20247 -0.00361 0.00000 -0.08353 -0.08407 2.11840 D54 -0.50578 -0.00190 0.00000 -0.05152 -0.05208 -0.55786 Item Value Threshold Converged? Maximum Force 0.013586 0.000450 NO RMS Force 0.003307 0.000300 NO Maximum Displacement 0.248046 0.001800 NO RMS Displacement 0.071821 0.001200 NO Predicted change in Energy=-1.583406D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.804007 -0.650924 -0.205126 2 6 0 0.867843 0.794621 -0.200787 3 6 0 2.165801 1.417678 0.035213 4 6 0 3.304509 0.691834 0.178659 5 6 0 3.240262 -0.745959 0.187372 6 6 0 2.043138 -1.374142 0.047185 7 6 0 -0.353938 -1.415690 -0.282423 8 6 0 -0.222036 1.637504 -0.256949 9 1 0 2.195062 2.508257 0.045896 10 1 0 4.276064 1.171680 0.286792 11 1 0 4.166372 -1.308383 0.300834 12 1 0 1.984855 -2.463785 0.065024 13 1 0 -0.937368 -1.530420 -1.184712 14 1 0 -0.972241 1.636556 -1.031143 15 1 0 -0.267223 2.449938 0.460437 16 1 0 -0.431174 -2.239666 0.425498 17 16 0 -2.198324 -0.111975 0.335379 18 8 0 -2.946955 -0.124593 -0.878161 19 8 0 -2.637478 -0.325250 1.668828 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.446960 0.000000 3 C 2.488244 1.458969 0.000000 4 C 2.864053 2.468174 1.357970 0.000000 5 C 2.469498 2.855245 2.420526 1.439254 0.000000 6 C 1.456760 2.479181 2.794540 2.424170 1.359181 7 C 1.389849 2.526833 3.804990 4.247174 3.686126 8 C 2.508456 1.378928 2.415666 3.677032 4.226798 9 H 3.460993 2.181493 1.091024 2.132579 3.420874 10 H 3.952094 3.463506 2.139397 1.088974 2.181767 11 H 3.463198 3.943924 3.391791 2.181422 1.089437 12 H 2.180332 3.454790 3.885793 3.422328 2.131183 13 H 2.183000 3.103661 4.450748 4.979027 4.466607 14 H 3.011632 2.187294 3.321495 4.543865 4.990625 15 H 3.347514 2.113213 2.676935 3.990940 4.752975 16 H 2.108900 3.359550 4.502529 4.754992 3.970807 17 S 3.097839 3.242032 4.634169 5.563438 5.477413 18 O 3.847040 3.982019 5.417852 6.392513 6.308970 19 O 3.932123 4.127572 5.364511 6.209853 6.076145 6 7 8 9 10 6 C 0.000000 7 C 2.419988 0.000000 8 C 3.780677 3.056147 0.000000 9 H 3.885371 4.690688 2.586946 0.000000 10 H 3.394787 5.334361 4.554728 2.484963 0.000000 11 H 2.139342 4.559047 5.314837 4.303231 2.482527 12 H 1.091346 2.586345 4.668469 4.976520 4.302955 13 H 3.228840 1.080591 3.377601 5.257131 6.053639 14 H 4.395407 3.202981 1.078047 3.457121 5.431185 15 H 4.486885 3.937313 1.084773 2.497618 4.722876 16 H 2.648485 1.089061 3.942323 5.439116 5.815033 17 S 4.434650 2.341604 2.705040 5.123598 6.600593 18 O 5.226726 2.957290 3.303948 5.850309 7.430305 19 O 5.063405 3.195465 3.659970 5.832334 7.207488 11 12 13 14 15 11 H 0.000000 12 H 2.479833 0.000000 13 H 5.320179 3.312461 0.000000 14 H 6.070599 5.172891 3.170890 0.000000 15 H 5.814397 5.419675 4.358768 1.839415 0.000000 16 H 4.692575 2.453033 1.830856 4.176081 4.692599 17 S 6.476259 4.806567 2.431599 2.535355 3.210637 18 O 7.306901 5.539329 2.471591 2.650386 3.949812 19 O 7.009303 5.339614 3.533483 3.729818 3.844475 16 17 18 19 16 H 0.000000 17 S 2.767310 0.000000 18 O 3.535846 1.425934 0.000000 19 O 3.174686 1.420010 2.573557 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.768972 -0.638936 -0.303532 2 6 0 0.903135 0.799196 -0.217116 3 6 0 2.220434 1.342027 0.096968 4 6 0 3.316294 0.552670 0.238704 5 6 0 3.181620 -0.878410 0.165727 6 6 0 1.961197 -1.436600 -0.049601 7 6 0 -0.421326 -1.338692 -0.462321 8 6 0 -0.141475 1.698122 -0.263621 9 1 0 2.302517 2.427577 0.168915 10 1 0 4.305501 0.976094 0.406175 11 1 0 4.074362 -1.492393 0.279348 12 1 0 1.849146 -2.521269 -0.094020 13 1 0 -0.976139 -1.375198 -1.388889 14 1 0 -0.861898 1.776701 -1.061746 15 1 0 -0.173237 2.472242 0.495630 16 1 0 -0.564658 -2.194389 0.195928 17 16 0 -2.221271 0.022047 0.163537 18 8 0 -2.924560 0.112421 -1.073599 19 8 0 -2.718984 -0.239717 1.467451 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2528083 0.5614697 0.5067299 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 328.8008964902 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:\y3c\exercise 3\ult solution\cheletropic ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999983 -0.001746 -0.002516 -0.005004 Ang= -0.67 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = 0.437344778873E-01 A.U. after 18 cycles NFock= 17 Conv=0.52D-08 -V/T= 1.0013 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 -0.002232580 -0.002472191 -0.004652466 2 6 -0.004147569 0.004357827 -0.004846754 3 6 0.003969570 -0.000915094 0.007785389 4 6 -0.002121764 0.003214819 0.000076625 5 6 -0.002243480 -0.003066849 -0.000298418 6 6 0.003379942 0.000545156 0.008147777 7 6 -0.003345756 0.003804792 0.002149368 8 6 -0.005312208 -0.010565027 0.002823442 9 1 -0.000097803 -0.000029039 -0.000346695 10 1 0.000153417 -0.000316356 -0.000087318 11 1 0.000150589 0.000313040 -0.000099507 12 1 -0.000203757 0.000060945 -0.000016951 13 1 -0.003487190 0.005600350 0.000634859 14 1 -0.002681426 -0.004572825 0.003875373 15 1 0.001217625 0.007414603 -0.009032581 16 1 0.001144380 -0.006457531 -0.007111294 17 16 0.016703855 0.002121459 -0.000078124 18 8 -0.001821427 0.001251612 0.001227008 19 8 0.000975582 -0.000289690 -0.000149733 ------------------------------------------------------------------- Cartesian Forces: Max 0.016703855 RMS 0.004323125 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010367948 RMS 0.002474718 Search for a saddle point. Step number 7 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.06927 0.00108 0.00431 0.00771 0.01058 Eigenvalues --- 0.01107 0.01234 0.01298 0.01742 0.02180 Eigenvalues --- 0.02214 0.02641 0.02718 0.02805 0.02959 Eigenvalues --- 0.03425 0.03492 0.03572 0.04170 0.04420 Eigenvalues --- 0.04852 0.05036 0.05128 0.06244 0.08739 Eigenvalues --- 0.10500 0.10904 0.11197 0.11271 0.12371 Eigenvalues --- 0.15013 0.15294 0.16308 0.23294 0.25722 Eigenvalues --- 0.25791 0.26193 0.26495 0.27091 0.27154 Eigenvalues --- 0.27771 0.28118 0.39087 0.39631 0.47186 Eigenvalues --- 0.48097 0.49498 0.52341 0.53392 0.54358 Eigenvalues --- 0.68429 Eigenvectors required to have negative eigenvalues: R18 R15 D22 D19 D12 1 -0.60242 -0.57127 -0.22441 -0.20491 0.17911 A31 D9 A29 A23 D54 1 0.16689 0.15912 0.15134 0.11799 0.09069 RFO step: Lambda0=1.550591141D-04 Lambda=-2.17431471D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.778 Iteration 1 RMS(Cart)= 0.09648939 RMS(Int)= 0.00555485 Iteration 2 RMS(Cart)= 0.00660892 RMS(Int)= 0.00095065 Iteration 3 RMS(Cart)= 0.00002214 RMS(Int)= 0.00095044 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00095044 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.73436 0.00281 0.00000 0.00975 0.00863 2.74299 R2 2.75288 0.00239 0.00000 0.02624 0.02609 2.77896 R3 2.62643 -0.00098 0.00000 -0.01930 -0.01971 2.60672 R4 2.75705 0.00288 0.00000 0.03031 0.03009 2.78715 R5 2.60580 -0.00236 0.00000 -0.02268 -0.02309 2.58271 R6 2.56619 -0.00219 0.00000 -0.02237 -0.02223 2.54396 R7 2.06174 -0.00004 0.00000 0.00019 0.00019 2.06192 R8 2.71980 0.00194 0.00000 0.02538 0.02578 2.74558 R9 2.05786 -0.00001 0.00000 0.00053 0.00053 2.05840 R10 2.56848 -0.00224 0.00000 -0.02216 -0.02190 2.54657 R11 2.05874 -0.00004 0.00000 0.00008 0.00008 2.05882 R12 2.06234 -0.00005 0.00000 0.00001 0.00001 2.06236 R13 2.04202 0.00076 0.00000 0.00590 0.00590 2.04792 R14 2.05803 0.00018 0.00000 0.00359 0.00359 2.06161 R15 4.42499 -0.00707 0.00000 -0.06282 -0.06282 4.36217 R16 2.03721 -0.00091 0.00000 -0.00208 -0.00208 2.03513 R17 2.04992 -0.00047 0.00000 0.00389 0.00389 2.05381 R18 5.11179 -0.01037 0.00000 -0.21749 -0.21664 4.89515 R19 2.69462 -0.00010 0.00000 0.00427 0.00427 2.69889 R20 2.68343 -0.00040 0.00000 0.00059 0.00059 2.68402 A1 2.04646 -0.00029 0.00000 0.00083 0.00110 2.04755 A2 2.19769 -0.00013 0.00000 -0.00660 -0.00948 2.18821 A3 2.03212 0.00033 0.00000 0.00414 0.00665 2.03877 A4 2.05598 -0.00095 0.00000 -0.00918 -0.00857 2.04741 A5 2.18422 0.00054 0.00000 0.00526 0.00250 2.18672 A6 2.03611 0.00031 0.00000 0.00180 0.00370 2.03981 A7 2.13509 0.00010 0.00000 0.00287 0.00232 2.13741 A8 2.04017 -0.00022 0.00000 -0.00970 -0.00944 2.03073 A9 2.10687 0.00012 0.00000 0.00689 0.00719 2.11406 A10 2.09113 0.00061 0.00000 0.00374 0.00373 2.09486 A11 2.12126 0.00005 0.00000 0.00834 0.00835 2.12961 A12 2.07079 -0.00066 0.00000 -0.01208 -0.01208 2.05871 A13 2.09486 0.00051 0.00000 0.00188 0.00198 2.09684 A14 2.06964 -0.00061 0.00000 -0.01112 -0.01118 2.05846 A15 2.11866 0.00009 0.00000 0.00926 0.00921 2.12787 A16 2.13839 -0.00002 0.00000 -0.00032 -0.00081 2.13757 A17 2.04102 -0.00021 0.00000 -0.00845 -0.00820 2.03282 A18 2.10227 0.00023 0.00000 0.00872 0.00895 2.11123 A19 2.15879 0.00079 0.00000 0.02051 0.01940 2.17819 A20 2.02556 0.00048 0.00000 0.01039 0.01195 2.03751 A21 1.91262 -0.00353 0.00000 -0.07619 -0.07764 1.83497 A22 2.00882 -0.00112 0.00000 -0.02543 -0.02567 1.98315 A23 1.42442 0.00018 0.00000 -0.00534 -0.00537 1.41905 A24 1.76591 0.00315 0.00000 0.07179 0.07431 1.84022 A25 2.18797 0.00083 0.00000 0.02894 0.02831 2.21628 A26 2.05306 0.00022 0.00000 0.00111 0.00137 2.05443 A27 1.74487 -0.00207 0.00000 -0.02930 -0.03179 1.71308 A28 2.03375 -0.00117 0.00000 -0.03590 -0.03621 1.99755 A29 1.21138 -0.00065 0.00000 -0.00512 -0.00261 1.20877 A30 1.88508 0.00386 0.00000 0.08224 0.08291 1.96799 A31 1.29413 0.00331 0.00000 0.04316 0.04052 1.33466 A32 1.75592 -0.00118 0.00000 -0.01937 -0.01845 1.73746 A33 1.99076 0.00035 0.00000 0.02478 0.02390 2.01465 A34 1.77515 -0.00223 0.00000 -0.05563 -0.05554 1.71961 A35 2.12787 0.00119 0.00000 0.04111 0.04036 2.16823 A36 2.25942 -0.00003 0.00000 -0.01013 -0.01015 2.24928 D1 0.01537 0.00027 0.00000 0.00917 0.00975 0.02512 D2 -2.99588 0.00116 0.00000 0.02912 0.03024 -2.96563 D3 3.02585 -0.00053 0.00000 -0.00592 -0.00511 3.02075 D4 0.01461 0.00036 0.00000 0.01403 0.01538 0.02999 D5 -0.08207 -0.00041 0.00000 -0.00736 -0.00796 -0.09003 D6 3.11826 -0.00027 0.00000 -0.00674 -0.00705 3.11121 D7 -3.10516 0.00033 0.00000 0.00708 0.00681 -3.09834 D8 0.09518 0.00047 0.00000 0.00770 0.00772 0.10290 D9 1.28030 -0.00498 0.00000 -0.16169 -0.16181 1.11849 D10 -2.32726 -0.00493 0.00000 -0.15525 -0.15437 -2.48163 D11 -0.34165 -0.00309 0.00000 -0.11070 -0.10796 -0.44961 D12 -1.99145 -0.00581 0.00000 -0.17688 -0.17697 -2.16842 D13 0.68418 -0.00576 0.00000 -0.17045 -0.16953 0.51465 D14 2.66979 -0.00392 0.00000 -0.12589 -0.12312 2.54668 D15 0.06015 0.00000 0.00000 -0.00641 -0.00665 0.05350 D16 -3.13058 -0.00003 0.00000 -0.00478 -0.00472 -3.13531 D17 3.08253 -0.00078 0.00000 -0.02430 -0.02538 3.05715 D18 -0.10820 -0.00082 0.00000 -0.02267 -0.02346 -0.13165 D19 -0.98819 0.00476 0.00000 0.11594 0.11658 -0.87161 D20 2.29760 0.00590 0.00000 0.16900 0.16838 2.46598 D21 0.26413 0.00248 0.00000 0.08804 0.08813 0.35226 D22 2.28241 0.00572 0.00000 0.13643 0.13782 2.42023 D23 -0.71498 0.00686 0.00000 0.18949 0.18962 -0.52536 D24 -2.74845 0.00345 0.00000 0.10853 0.10936 -2.63909 D25 -0.07173 -0.00021 0.00000 0.00068 0.00051 -0.07122 D26 3.06798 -0.00013 0.00000 0.00318 0.00330 3.07128 D27 3.12084 -0.00016 0.00000 -0.00056 -0.00104 3.11980 D28 -0.02264 -0.00008 0.00000 0.00195 0.00175 -0.02089 D29 0.00438 0.00004 0.00000 0.00126 0.00151 0.00589 D30 3.13860 0.00010 0.00000 0.00377 0.00393 -3.14066 D31 -3.13538 -0.00004 0.00000 -0.00119 -0.00119 -3.13657 D32 -0.00116 0.00002 0.00000 0.00131 0.00123 0.00007 D33 0.07385 0.00030 0.00000 0.00216 0.00230 0.07615 D34 -3.12849 0.00014 0.00000 0.00095 0.00078 -3.12772 D35 -3.06015 0.00024 0.00000 -0.00032 -0.00013 -3.06028 D36 0.02069 0.00008 0.00000 -0.00153 -0.00165 0.01904 D37 0.31818 0.00318 0.00000 0.10845 0.10951 0.42769 D38 2.05114 0.00162 0.00000 0.06124 0.06176 2.11290 D39 -1.74772 0.00073 0.00000 0.05005 0.05045 -1.69727 D40 -1.82622 0.00248 0.00000 0.09255 0.09265 -1.73357 D41 -0.09326 0.00091 0.00000 0.04534 0.04490 -0.04836 D42 2.39107 0.00003 0.00000 0.03414 0.03358 2.42465 D43 2.46603 0.00382 0.00000 0.12460 0.12476 2.59079 D44 -2.08420 0.00226 0.00000 0.07739 0.07701 -2.00719 D45 0.40013 0.00138 0.00000 0.06619 0.06569 0.46582 D46 -0.30105 -0.00322 0.00000 -0.10489 -0.10643 -0.40748 D47 -2.00884 -0.00311 0.00000 -0.10618 -0.10633 -2.11516 D48 1.59809 -0.00105 0.00000 -0.05499 -0.05522 1.54286 D49 1.86612 -0.00161 0.00000 -0.06392 -0.06479 1.80133 D50 0.15833 -0.00150 0.00000 -0.06521 -0.06469 0.09364 D51 -2.51793 0.00055 0.00000 -0.01403 -0.01359 -2.53151 D52 -2.45700 -0.00407 0.00000 -0.12636 -0.12717 -2.58417 D53 2.11840 -0.00396 0.00000 -0.12766 -0.12707 1.99133 D54 -0.55786 -0.00190 0.00000 -0.07647 -0.07597 -0.63382 Item Value Threshold Converged? Maximum Force 0.010368 0.000450 NO RMS Force 0.002475 0.000300 NO Maximum Displacement 0.405266 0.001800 NO RMS Displacement 0.098309 0.001200 NO Predicted change in Energy=-1.536938D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.788207 -0.668771 -0.256098 2 6 0 0.836309 0.781947 -0.250363 3 6 0 2.136488 1.414706 0.040265 4 6 0 3.260782 0.700006 0.233759 5 6 0 3.206049 -0.751793 0.247617 6 6 0 2.032141 -1.386484 0.060250 7 6 0 -0.356678 -1.429382 -0.372309 8 6 0 -0.249685 1.608256 -0.326044 9 1 0 2.153553 2.505676 0.046574 10 1 0 4.228946 1.175955 0.384137 11 1 0 4.136052 -1.296206 0.407850 12 1 0 1.973368 -2.476057 0.080843 13 1 0 -1.002892 -1.445498 -1.242125 14 1 0 -1.051778 1.560000 -1.043074 15 1 0 -0.241080 2.510889 0.279248 16 1 0 -0.401891 -2.342527 0.222934 17 16 0 -2.055411 -0.088135 0.430118 18 8 0 -2.888283 -0.041671 -0.729148 19 8 0 -2.423021 -0.313632 1.783384 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.451527 0.000000 3 C 2.499314 1.474894 0.000000 4 C 2.868299 2.473693 1.346207 0.000000 5 C 2.471149 2.866358 2.425010 1.452896 0.000000 6 C 1.470564 2.495714 2.803204 2.427572 1.347589 7 C 1.379419 2.515565 3.804593 4.241183 3.679193 8 C 2.503390 1.366710 2.421872 3.669016 4.223862 9 H 3.468846 2.189644 1.091122 2.126368 3.429179 10 H 3.956210 3.473876 2.133923 1.089257 2.186588 11 H 3.470240 3.954778 3.388572 2.186611 1.089480 12 H 2.187332 3.466583 3.894393 3.430481 2.126124 13 H 2.187142 3.054139 4.436327 4.996033 4.518378 14 H 2.995380 2.190578 3.370426 4.579090 5.013916 15 H 3.384710 2.104874 2.628985 3.942640 4.746450 16 H 2.108853 3.394037 4.538009 4.761543 3.943129 17 S 2.982314 3.095504 4.470182 5.377884 5.306289 18 O 3.759469 3.844498 5.287849 6.268036 6.212827 19 O 3.820680 3.994953 5.178294 5.977827 5.851238 6 7 8 9 10 6 C 0.000000 7 C 2.428046 0.000000 8 C 3.784761 3.039874 0.000000 9 H 3.894077 4.686299 2.592249 0.000000 10 H 3.390714 5.328033 4.555148 2.487843 0.000000 11 H 2.134342 4.561909 5.311232 4.302921 2.474019 12 H 1.091352 2.594223 4.667884 4.985109 4.303116 13 H 3.303194 1.083712 3.275964 5.218780 6.073621 14 H 4.405638 3.141575 1.076946 3.515079 5.483654 15 H 4.517190 3.995450 1.086829 2.405916 4.666282 16 H 2.620114 1.090959 3.991644 5.483289 5.818105 17 S 4.304718 2.308360 2.590400 4.958864 6.410396 18 O 5.161613 2.908968 3.137985 5.701826 7.305953 19 O 4.895781 3.187739 3.587022 5.648896 6.958837 11 12 13 14 15 11 H 0.000000 12 H 2.485193 0.000000 13 H 5.399394 3.416201 0.000000 14 H 6.097268 5.167636 3.012479 0.000000 15 H 5.802568 5.460108 4.306731 1.819328 0.000000 16 H 4.660677 2.383249 1.819962 4.153895 4.856405 17 S 6.308260 4.696300 2.397213 2.427741 3.173245 18 O 7.225504 5.497088 2.405946 2.456960 3.813149 19 O 6.773402 5.186807 3.528681 3.657823 3.873139 16 17 18 19 16 H 0.000000 17 S 2.803451 0.000000 18 O 3.518884 1.428192 0.000000 19 O 3.261347 1.420322 2.569678 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.729988 -0.644306 -0.389276 2 6 0 0.834255 0.799370 -0.280389 3 6 0 2.143333 1.355729 0.109603 4 6 0 3.228825 0.582917 0.301284 5 6 0 3.116993 -0.862888 0.211562 6 6 0 1.929126 -1.433489 -0.070189 7 6 0 -0.437093 -1.346475 -0.607630 8 6 0 -0.214084 1.673829 -0.345221 9 1 0 2.202579 2.442072 0.192650 10 1 0 4.206842 1.006442 0.526207 11 1 0 4.016714 -1.455532 0.373555 12 1 0 1.827064 -2.518512 -0.128132 13 1 0 -1.042698 -1.276341 -1.503596 14 1 0 -0.983573 1.708110 -1.097899 15 1 0 -0.198207 2.532138 0.321301 16 1 0 -0.545212 -2.295204 -0.079978 17 16 0 -2.117435 0.007438 0.212062 18 8 0 -2.893590 0.167445 -0.976094 19 8 0 -2.555485 -0.293733 1.529150 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1969701 0.5920591 0.5338770 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 330.9527727528 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:\y3c\exercise 3\ult solution\cheletropic ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999952 -0.007717 -0.004912 -0.003463 Ang= -1.12 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = 0.293877094417E-01 A.U. after 18 cycles NFock= 17 Conv=0.40D-08 -V/T= 1.0009 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.005979302 -0.001430560 -0.000950107 2 6 0.008109447 0.000033102 -0.000858145 3 6 -0.009317386 0.001165330 0.002863636 4 6 0.005093546 -0.007188064 0.001261205 5 6 0.005476932 0.006566475 0.000761852 6 6 -0.009083550 -0.000432450 0.003108575 7 6 -0.004200975 0.000421761 0.001109705 8 6 -0.007670230 -0.003657988 0.003391235 9 1 -0.000180644 -0.000068689 -0.000290889 10 1 0.000085295 -0.000274546 0.000109039 11 1 0.000083421 0.000279836 0.000178426 12 1 -0.000252810 0.000086553 0.000089812 13 1 -0.001290726 0.004010046 0.000042925 14 1 -0.001176960 -0.002666953 0.000048052 15 1 -0.000566412 0.004961196 -0.007353914 16 1 -0.000206105 -0.003835960 -0.006390632 17 16 0.011280249 0.000933303 0.001256767 18 8 -0.003332743 0.001187077 0.001295487 19 8 0.001170347 -0.000089470 0.000326971 ------------------------------------------------------------------- Cartesian Forces: Max 0.011280249 RMS 0.003875819 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006329090 RMS 0.002131226 Search for a saddle point. Step number 8 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06882 -0.00042 0.00432 0.00730 0.01067 Eigenvalues --- 0.01123 0.01240 0.01523 0.01740 0.02194 Eigenvalues --- 0.02234 0.02641 0.02714 0.02801 0.02963 Eigenvalues --- 0.03422 0.03503 0.03562 0.04187 0.04408 Eigenvalues --- 0.04857 0.05059 0.05142 0.06275 0.08811 Eigenvalues --- 0.10438 0.10903 0.11115 0.11276 0.12065 Eigenvalues --- 0.15006 0.15286 0.16256 0.23603 0.25722 Eigenvalues --- 0.25791 0.26188 0.26511 0.27088 0.27136 Eigenvalues --- 0.27775 0.28118 0.39006 0.39504 0.47112 Eigenvalues --- 0.48098 0.49499 0.52246 0.53390 0.54353 Eigenvalues --- 0.68390 Eigenvectors required to have negative eigenvalues: R18 R15 D22 D19 A31 1 -0.61659 -0.57252 -0.21697 -0.20065 0.17775 D12 D9 A29 A23 D54 1 0.16919 0.15219 0.14573 0.11178 0.08986 RFO step: Lambda0=2.332197251D-04 Lambda=-1.68243303D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.715 Iteration 1 RMS(Cart)= 0.12112096 RMS(Int)= 0.00722041 Iteration 2 RMS(Cart)= 0.00955439 RMS(Int)= 0.00193667 Iteration 3 RMS(Cart)= 0.00003421 RMS(Int)= 0.00193656 Iteration 4 RMS(Cart)= 0.00000008 RMS(Int)= 0.00193656 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74299 0.00042 0.00000 0.02024 0.01905 2.76204 R2 2.77896 -0.00350 0.00000 -0.01994 -0.02009 2.75887 R3 2.60672 0.00251 0.00000 -0.00330 -0.00281 2.60392 R4 2.78715 -0.00372 0.00000 -0.01920 -0.01964 2.76750 R5 2.58271 0.00483 0.00000 0.01386 0.01285 2.59556 R6 2.54396 0.00633 0.00000 0.02886 0.02898 2.57294 R7 2.06192 -0.00007 0.00000 -0.00067 -0.00067 2.06125 R8 2.74558 -0.00438 0.00000 -0.01816 -0.01753 2.72805 R9 2.05840 -0.00003 0.00000 -0.00056 -0.00056 2.05783 R10 2.54657 0.00597 0.00000 0.02779 0.02829 2.57487 R11 2.05882 -0.00004 0.00000 -0.00084 -0.00084 2.05797 R12 2.06236 -0.00007 0.00000 -0.00073 -0.00073 2.06163 R13 2.04792 0.00068 0.00000 0.00122 0.00122 2.04914 R14 2.06161 -0.00027 0.00000 -0.00322 -0.00322 2.05839 R15 4.36217 -0.00311 0.00000 0.08653 0.08553 4.44770 R16 2.03513 0.00096 0.00000 0.00491 0.00491 2.04004 R17 2.05381 0.00002 0.00000 0.00461 0.00461 2.05842 R18 4.89515 -0.00590 0.00000 -0.21632 -0.21473 4.68041 R19 2.69889 0.00093 0.00000 0.00644 0.00644 2.70533 R20 2.68402 0.00002 0.00000 0.00188 0.00188 2.68590 A1 2.04755 0.00053 0.00000 0.00467 0.00441 2.05197 A2 2.18821 -0.00033 0.00000 -0.02059 -0.02405 2.16416 A3 2.03877 -0.00028 0.00000 0.01570 0.01937 2.05814 A4 2.04741 0.00041 0.00000 -0.00147 -0.00004 2.04737 A5 2.18672 -0.00011 0.00000 -0.00644 -0.01121 2.17550 A6 2.03981 -0.00039 0.00000 0.00738 0.01048 2.05029 A7 2.13741 0.00005 0.00000 -0.00010 -0.00114 2.13627 A8 2.03073 -0.00027 0.00000 0.00913 0.00960 2.04033 A9 2.11406 0.00023 0.00000 -0.00861 -0.00807 2.10599 A10 2.09486 -0.00050 0.00000 0.00088 0.00079 2.09566 A11 2.12961 0.00055 0.00000 -0.00710 -0.00705 2.12255 A12 2.05871 -0.00005 0.00000 0.00621 0.00625 2.06497 A13 2.09684 -0.00057 0.00000 -0.00080 -0.00048 2.09637 A14 2.05846 -0.00002 0.00000 0.00680 0.00663 2.06510 A15 2.12787 0.00059 0.00000 -0.00598 -0.00615 2.12172 A16 2.13757 0.00007 0.00000 -0.00195 -0.00256 2.13501 A17 2.03282 -0.00028 0.00000 0.00875 0.00904 2.04186 A18 2.11123 0.00021 0.00000 -0.00627 -0.00603 2.10519 A19 2.17819 0.00048 0.00000 0.01510 0.01586 2.19405 A20 2.03751 0.00030 0.00000 0.02310 0.02279 2.06030 A21 1.83497 -0.00266 0.00000 -0.09651 -0.10007 1.73490 A22 1.98315 -0.00088 0.00000 -0.02061 -0.02146 1.96169 A23 1.41905 0.00129 0.00000 0.03363 0.03222 1.45126 A24 1.84022 0.00182 0.00000 0.02836 0.03402 1.87423 A25 2.21628 0.00052 0.00000 0.03266 0.03135 2.24763 A26 2.05443 0.00031 0.00000 -0.00455 -0.00297 2.05146 A27 1.71308 -0.00220 0.00000 -0.01889 -0.02539 1.68769 A28 1.99755 -0.00107 0.00000 -0.04304 -0.04612 1.95142 A29 1.20877 0.00157 0.00000 0.07872 0.08181 1.29059 A30 1.96799 0.00230 0.00000 0.02982 0.03138 1.99937 A31 1.33466 0.00261 0.00000 0.01847 0.01184 1.34649 A32 1.73746 -0.00037 0.00000 0.01239 0.01317 1.75063 A33 2.01465 0.00036 0.00000 0.02531 0.02704 2.04169 A34 1.71961 -0.00160 0.00000 -0.02797 -0.02842 1.69119 A35 2.16823 0.00096 0.00000 0.02071 0.02242 2.19065 A36 2.24928 -0.00063 0.00000 -0.02543 -0.02675 2.22252 D1 0.02512 0.00017 0.00000 0.00879 0.01038 0.03550 D2 -2.96563 0.00087 0.00000 0.01243 0.01545 -2.95018 D3 3.02075 -0.00056 0.00000 0.00840 0.00998 3.03073 D4 0.02999 0.00014 0.00000 0.01203 0.01506 0.04505 D5 -0.09003 -0.00014 0.00000 0.00484 0.00342 -0.08661 D6 3.11121 -0.00034 0.00000 -0.00513 -0.00582 3.10539 D7 -3.09834 0.00054 0.00000 0.00823 0.00742 -3.09093 D8 0.10290 0.00034 0.00000 -0.00175 -0.00183 0.10107 D9 1.11849 -0.00303 0.00000 -0.16036 -0.15967 0.95881 D10 -2.48163 -0.00350 0.00000 -0.12024 -0.11735 -2.59898 D11 -0.44961 -0.00292 0.00000 -0.13935 -0.13255 -0.58215 D12 -2.16842 -0.00370 0.00000 -0.16156 -0.16120 -2.32962 D13 0.51465 -0.00417 0.00000 -0.12144 -0.11888 0.39577 D14 2.54668 -0.00358 0.00000 -0.14055 -0.13408 2.41260 D15 0.05350 -0.00011 0.00000 -0.01763 -0.01829 0.03521 D16 -3.13531 0.00004 0.00000 -0.00792 -0.00775 3.14013 D17 3.05715 -0.00073 0.00000 -0.02210 -0.02484 3.03231 D18 -0.13165 -0.00058 0.00000 -0.01239 -0.01430 -0.14595 D19 -0.87161 0.00241 0.00000 0.05741 0.05820 -0.81341 D20 2.46598 0.00411 0.00000 0.15958 0.15853 2.62452 D21 0.35226 0.00267 0.00000 0.13835 0.13916 0.49141 D22 2.42023 0.00304 0.00000 0.06172 0.06411 2.48434 D23 -0.52536 0.00474 0.00000 0.16388 0.16444 -0.36092 D24 -2.63909 0.00330 0.00000 0.14266 0.14506 -2.49403 D25 -0.07122 0.00005 0.00000 0.01260 0.01219 -0.05903 D26 3.07128 0.00014 0.00000 0.01610 0.01637 3.08765 D27 3.11980 -0.00009 0.00000 0.00195 0.00079 3.12058 D28 -0.02089 0.00001 0.00000 0.00546 0.00497 -0.01592 D29 0.00589 0.00002 0.00000 0.00179 0.00244 0.00833 D30 -3.14066 0.00015 0.00000 0.00619 0.00668 -3.13398 D31 -3.13657 -0.00007 0.00000 -0.00158 -0.00162 -3.13818 D32 0.00007 0.00006 0.00000 0.00282 0.00262 0.00269 D33 0.07615 0.00000 0.00000 -0.01069 -0.01032 0.06582 D34 -3.12772 0.00019 0.00000 0.00023 -0.00024 -3.12796 D35 -3.06028 -0.00014 0.00000 -0.01530 -0.01474 -3.07502 D36 0.01904 0.00006 0.00000 -0.00438 -0.00466 0.01438 D37 0.42769 0.00353 0.00000 0.15291 0.15399 0.58169 D38 2.11290 0.00232 0.00000 0.12372 0.12342 2.23632 D39 -1.69727 0.00139 0.00000 0.12211 0.12284 -1.57442 D40 -1.73357 0.00274 0.00000 0.12949 0.13064 -1.60293 D41 -0.04836 0.00153 0.00000 0.10030 0.10007 0.05170 D42 2.42465 0.00060 0.00000 0.09869 0.09949 2.52415 D43 2.59079 0.00345 0.00000 0.14445 0.14556 2.73635 D44 -2.00719 0.00223 0.00000 0.11527 0.11499 -1.89220 D45 0.46582 0.00130 0.00000 0.11365 0.11441 0.58024 D46 -0.40748 -0.00335 0.00000 -0.15177 -0.15206 -0.55954 D47 -2.11516 -0.00364 0.00000 -0.17300 -0.17303 -2.28820 D48 1.54286 -0.00124 0.00000 -0.10914 -0.11039 1.43247 D49 1.80133 -0.00215 0.00000 -0.11785 -0.11823 1.68310 D50 0.09364 -0.00244 0.00000 -0.13909 -0.13920 -0.04556 D51 -2.53151 -0.00004 0.00000 -0.07522 -0.07656 -2.60807 D52 -2.58417 -0.00344 0.00000 -0.14874 -0.14720 -2.73137 D53 1.99133 -0.00373 0.00000 -0.16998 -0.16817 1.82316 D54 -0.63382 -0.00133 0.00000 -0.10611 -0.10553 -0.73936 Item Value Threshold Converged? Maximum Force 0.006329 0.000450 NO RMS Force 0.002131 0.000300 NO Maximum Displacement 0.553771 0.001800 NO RMS Displacement 0.123918 0.001200 NO Predicted change in Energy=-1.309270D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.794176 -0.702937 -0.318701 2 6 0 0.819083 0.758373 -0.302857 3 6 0 2.085360 1.404948 0.048203 4 6 0 3.217672 0.696456 0.312222 5 6 0 3.181961 -0.746683 0.323218 6 6 0 2.017672 -1.403713 0.059944 7 6 0 -0.347188 -1.452098 -0.505103 8 6 0 -0.290359 1.559582 -0.420059 9 1 0 2.096915 2.495620 0.056624 10 1 0 4.164419 1.191305 0.523474 11 1 0 4.102568 -1.284602 0.544849 12 1 0 1.978358 -2.493814 0.078510 13 1 0 -1.031188 -1.365886 -1.342091 14 1 0 -1.103116 1.489835 -1.127149 15 1 0 -0.264312 2.531026 0.072000 16 1 0 -0.405875 -2.425462 -0.019724 17 16 0 -1.908527 -0.043674 0.552299 18 8 0 -2.896467 0.062782 -0.478293 19 8 0 -2.129977 -0.253777 1.940450 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461608 0.000000 3 C 2.498991 1.464500 0.000000 4 C 2.868744 2.476971 1.361542 0.000000 5 C 2.472952 2.870602 2.430572 1.443622 0.000000 6 C 1.459932 2.498571 2.809501 2.431944 1.362561 7 C 1.377933 2.507444 3.792908 4.241760 3.693050 8 C 2.511072 1.373511 2.426360 3.686123 4.234185 9 H 3.474013 2.186346 1.090765 2.135045 3.429420 10 H 3.956759 3.472970 2.143364 1.088959 2.181999 11 H 3.468358 3.958993 3.398450 2.182142 1.089033 12 H 2.183416 3.473627 3.900348 3.430502 2.135652 13 H 2.195173 3.002663 4.395829 5.004280 4.572449 14 H 3.010242 2.215704 3.399270 4.622818 5.046530 15 H 3.425137 2.111057 2.605682 3.943040 4.762697 16 H 2.120520 3.423083 4.569782 4.794440 3.975988 17 S 2.915111 2.968910 4.278289 5.184915 5.143906 18 O 3.772617 3.784169 5.186252 6.197511 6.184249 19 O 3.722389 3.841072 4.909281 5.670222 5.574504 6 7 8 9 10 6 C 0.000000 7 C 2.431909 0.000000 8 C 3.786624 3.013416 0.000000 9 H 3.900139 4.676928 2.608155 0.000000 10 H 3.399632 5.329178 4.568471 2.488726 0.000000 11 H 2.143854 4.575017 5.321488 4.307097 2.476771 12 H 1.090968 2.614181 4.671795 4.990890 4.307778 13 H 3.355991 1.084360 3.155524 5.162622 6.083904 14 H 4.418272 3.100538 1.079544 3.557123 5.528164 15 H 4.548601 4.025567 1.089268 2.361543 4.648907 16 H 2.631330 1.089254 4.006768 5.521489 5.853516 17 S 4.184156 2.353622 2.476768 4.768362 6.197312 18 O 5.156459 2.965536 3.005927 5.580206 7.220332 19 O 4.696983 3.255002 3.499210 5.382806 6.611770 11 12 13 14 15 11 H 0.000000 12 H 2.488359 0.000000 13 H 5.470155 3.513929 0.000000 14 H 6.131250 5.178664 2.864702 0.000000 15 H 5.818268 5.502602 4.215884 1.796003 0.000000 16 H 4.684694 2.387235 1.806204 4.128206 4.959358 17 S 6.137851 4.619041 2.471170 2.412650 3.092444 18 O 7.200607 5.532642 2.503299 2.381932 3.650108 19 O 6.469538 5.036170 3.635822 3.674886 3.837570 16 17 18 19 16 H 0.000000 17 S 2.873688 0.000000 18 O 3.550308 1.431600 0.000000 19 O 3.395736 1.421318 2.556957 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.722537 -0.668937 -0.485994 2 6 0 0.771724 0.787412 -0.372294 3 6 0 2.025980 1.382939 0.093485 4 6 0 3.128251 0.635037 0.375336 5 6 0 3.067005 -0.804696 0.288944 6 6 0 1.909164 -1.418505 -0.084167 7 6 0 -0.418569 -1.380135 -0.787284 8 6 0 -0.314811 1.617803 -0.500448 9 1 0 2.055872 2.470277 0.174549 10 1 0 4.069240 1.095016 0.673311 11 1 0 3.963433 -1.375198 0.527562 12 1 0 1.849977 -2.506439 -0.139919 13 1 0 -1.050210 -1.225357 -1.654988 14 1 0 -1.085355 1.611279 -1.256513 15 1 0 -0.301156 2.554502 0.055353 16 1 0 -0.522716 -2.381487 -0.371444 17 16 0 -2.015198 -0.010616 0.268521 18 8 0 -2.938387 0.183347 -0.808316 19 8 0 -2.322062 -0.305628 1.624600 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1164287 0.6203725 0.5630380 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 332.3735288955 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:\y3c\exercise 3\ult solution\cheletropic ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999931 0.002906 -0.008188 -0.007850 Ang= 1.34 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = 0.183085500087E-01 A.U. after 19 cycles NFock= 18 Conv=0.32D-08 -V/T= 1.0005 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 0.000317861 0.005139876 -0.001201357 2 6 0.000110968 -0.003443937 -0.001784800 3 6 0.006493084 -0.005228730 0.004749874 4 6 -0.007744906 0.004150780 -0.001400241 5 6 -0.007951098 -0.003978255 -0.001677050 6 6 0.007462956 0.004490772 0.004981931 7 6 -0.003783785 0.002725276 0.002503959 8 6 -0.000807929 -0.003476028 0.003876190 9 1 0.000016762 -0.000335859 -0.000297958 10 1 -0.000191276 -0.000099811 -0.000083339 11 1 -0.000218297 0.000107377 0.000034781 12 1 -0.000062664 0.000340281 0.000021778 13 1 -0.001079680 0.005153212 0.001774902 14 1 0.001183925 -0.004007093 -0.001560323 15 1 -0.001447663 0.001859211 -0.004341035 16 1 -0.000078686 -0.002076562 -0.004861725 17 16 0.006409208 -0.001379141 -0.003753282 18 8 -0.001250458 -0.000182128 0.002300997 19 8 0.002621679 0.000240757 0.000716697 ------------------------------------------------------------------- Cartesian Forces: Max 0.007951098 RMS 0.003318017 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009474155 RMS 0.002019516 Search for a saddle point. Step number 9 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06834 0.00097 0.00448 0.00737 0.01105 Eigenvalues --- 0.01139 0.01247 0.01510 0.01744 0.02193 Eigenvalues --- 0.02241 0.02641 0.02727 0.02814 0.02964 Eigenvalues --- 0.03417 0.03503 0.03567 0.04197 0.04464 Eigenvalues --- 0.04848 0.05086 0.05160 0.06287 0.08894 Eigenvalues --- 0.10470 0.10895 0.10935 0.11290 0.11791 Eigenvalues --- 0.15006 0.15290 0.16244 0.23981 0.25721 Eigenvalues --- 0.25789 0.26184 0.26531 0.27089 0.27114 Eigenvalues --- 0.27781 0.28119 0.38581 0.39440 0.46907 Eigenvalues --- 0.48100 0.49499 0.52156 0.53388 0.54358 Eigenvalues --- 0.68614 Eigenvectors required to have negative eigenvalues: R18 R15 D22 D19 A31 1 -0.62564 -0.56327 -0.21607 -0.20285 0.18142 D12 D9 A29 A23 D54 1 0.16624 0.15240 0.14329 0.10610 0.08817 RFO step: Lambda0=1.493394827D-04 Lambda=-1.35323954D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.14475415 RMS(Int)= 0.00883208 Iteration 2 RMS(Cart)= 0.01106722 RMS(Int)= 0.00230857 Iteration 3 RMS(Cart)= 0.00005652 RMS(Int)= 0.00230813 Iteration 4 RMS(Cart)= 0.00000011 RMS(Int)= 0.00230813 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76204 -0.00635 0.00000 -0.02768 -0.02944 2.73260 R2 2.75887 -0.00012 0.00000 0.03253 0.03200 2.79087 R3 2.60392 -0.00042 0.00000 -0.01493 -0.01665 2.58727 R4 2.76750 -0.00091 0.00000 0.02986 0.02960 2.79710 R5 2.59556 -0.00207 0.00000 -0.02668 -0.02599 2.56957 R6 2.57294 -0.00911 0.00000 -0.04623 -0.04563 2.52731 R7 2.06125 -0.00034 0.00000 0.00000 0.00000 2.06125 R8 2.72805 -0.00043 0.00000 0.03428 0.03514 2.76319 R9 2.05783 -0.00023 0.00000 0.00136 0.00136 2.05920 R10 2.57487 -0.00947 0.00000 -0.04684 -0.04656 2.52830 R11 2.05797 -0.00023 0.00000 0.00102 0.00102 2.05900 R12 2.06163 -0.00034 0.00000 -0.00012 -0.00012 2.06151 R13 2.04914 -0.00028 0.00000 0.00518 0.00518 2.05433 R14 2.05839 -0.00031 0.00000 0.00279 0.00279 2.06119 R15 4.44770 -0.00696 0.00000 -0.17055 -0.16866 4.27904 R16 2.04004 0.00039 0.00000 0.00571 0.00571 2.04576 R17 2.05842 -0.00034 0.00000 -0.00166 -0.00166 2.05675 R18 4.68041 -0.00406 0.00000 -0.03375 -0.03439 4.64602 R19 2.70533 -0.00081 0.00000 0.00280 0.00280 2.70813 R20 2.68590 0.00026 0.00000 0.00372 0.00372 2.68962 A1 2.05197 -0.00019 0.00000 0.00238 0.00396 2.05592 A2 2.16416 0.00010 0.00000 -0.01633 -0.02307 2.14109 A3 2.05814 0.00003 0.00000 0.01287 0.01775 2.07590 A4 2.04737 -0.00034 0.00000 0.00092 0.00085 2.04823 A5 2.17550 -0.00039 0.00000 -0.02644 -0.03118 2.14433 A6 2.05029 0.00071 0.00000 0.02666 0.03128 2.08157 A7 2.13627 -0.00004 0.00000 -0.00537 -0.00618 2.13010 A8 2.04033 -0.00004 0.00000 -0.01130 -0.01091 2.02942 A9 2.10599 0.00007 0.00000 0.01682 0.01721 2.12320 A10 2.09566 0.00046 0.00000 0.00549 0.00583 2.10149 A11 2.12255 -0.00024 0.00000 0.01121 0.01104 2.13359 A12 2.06497 -0.00023 0.00000 -0.01669 -0.01686 2.04810 A13 2.09637 0.00026 0.00000 0.00411 0.00412 2.10049 A14 2.06510 -0.00012 0.00000 -0.01626 -0.01627 2.04883 A15 2.12172 -0.00014 0.00000 0.01215 0.01214 2.13386 A16 2.13501 -0.00015 0.00000 -0.00583 -0.00711 2.12790 A17 2.04186 0.00000 0.00000 -0.01042 -0.00986 2.03200 A18 2.10519 0.00016 0.00000 0.01698 0.01760 2.12280 A19 2.19405 0.00020 0.00000 0.00718 0.00536 2.19942 A20 2.06030 -0.00011 0.00000 0.00360 0.00721 2.06751 A21 1.73490 -0.00083 0.00000 -0.06269 -0.07005 1.66485 A22 1.96169 0.00012 0.00000 -0.00926 -0.01029 1.95140 A23 1.45126 -0.00065 0.00000 0.00197 0.00460 1.45586 A24 1.87423 0.00111 0.00000 0.06536 0.06880 1.94303 A25 2.24763 -0.00093 0.00000 -0.01101 -0.00935 2.23828 A26 2.05146 0.00060 0.00000 0.03220 0.03264 2.08410 A27 1.68769 -0.00098 0.00000 -0.08481 -0.09180 1.59590 A28 1.95142 0.00011 0.00000 -0.02456 -0.02587 1.92556 A29 1.29059 0.00126 0.00000 0.08450 0.08396 1.37455 A30 1.99937 0.00030 0.00000 0.01609 0.02329 2.02267 A31 1.34649 -0.00045 0.00000 -0.00558 -0.01392 1.33257 A32 1.75063 -0.00079 0.00000 -0.01603 -0.01621 1.73442 A33 2.04169 0.00128 0.00000 0.04267 0.04683 2.08852 A34 1.69119 -0.00013 0.00000 0.00515 0.00669 1.69789 A35 2.19065 0.00015 0.00000 -0.00015 0.00117 2.19181 A36 2.22252 -0.00026 0.00000 -0.02120 -0.02261 2.19992 D1 0.03550 -0.00024 0.00000 -0.00533 -0.00631 0.02919 D2 -2.95018 -0.00009 0.00000 -0.01670 -0.01668 -2.96686 D3 3.03073 -0.00074 0.00000 -0.01301 -0.01532 3.01541 D4 0.04505 -0.00060 0.00000 -0.02438 -0.02569 0.01937 D5 -0.08661 0.00023 0.00000 0.01809 0.01817 -0.06844 D6 3.10539 -0.00007 0.00000 0.00110 0.00080 3.10619 D7 -3.09093 0.00070 0.00000 0.02775 0.03030 -3.06063 D8 0.10107 0.00039 0.00000 0.01077 0.01292 0.11399 D9 0.95881 -0.00336 0.00000 -0.19314 -0.19352 0.76529 D10 -2.59898 -0.00273 0.00000 -0.19084 -0.18893 -2.78791 D11 -0.58215 -0.00199 0.00000 -0.15184 -0.14945 -0.73160 D12 -2.32962 -0.00388 0.00000 -0.20167 -0.20375 -2.53337 D13 0.39577 -0.00325 0.00000 -0.19937 -0.19916 0.19661 D14 2.41260 -0.00251 0.00000 -0.16038 -0.15968 2.25293 D15 0.03521 0.00006 0.00000 -0.01137 -0.01008 0.02513 D16 3.14013 -0.00003 0.00000 -0.00662 -0.00588 3.13425 D17 3.03231 -0.00017 0.00000 -0.00552 -0.00570 3.02661 D18 -0.14595 -0.00026 0.00000 -0.00077 -0.00150 -0.14745 D19 -0.81341 0.00125 0.00000 0.11110 0.11051 -0.70290 D20 2.62452 0.00213 0.00000 0.12910 0.12523 2.74975 D21 0.49141 0.00216 0.00000 0.15296 0.14588 0.63730 D22 2.48434 0.00148 0.00000 0.10182 0.10256 2.58690 D23 -0.36092 0.00236 0.00000 0.11982 0.11728 -0.24364 D24 -2.49403 0.00239 0.00000 0.14368 0.13793 -2.35609 D25 -0.05903 0.00007 0.00000 0.01576 0.01521 -0.04382 D26 3.08765 -0.00004 0.00000 0.01286 0.01240 3.10005 D27 3.12058 0.00017 0.00000 0.01143 0.01139 3.13198 D28 -0.01592 0.00007 0.00000 0.00853 0.00859 -0.00734 D29 0.00833 -0.00010 0.00000 -0.00311 -0.00352 0.00481 D30 -3.13398 0.00001 0.00000 0.00151 0.00175 -3.13223 D31 -3.13818 0.00000 0.00000 -0.00023 -0.00077 -3.13895 D32 0.00269 0.00011 0.00000 0.00439 0.00450 0.00719 D33 0.06582 -0.00006 0.00000 -0.01422 -0.01363 0.05219 D34 -3.12796 0.00025 0.00000 0.00257 0.00382 -3.12414 D35 -3.07502 -0.00017 0.00000 -0.01899 -0.01916 -3.09418 D36 0.01438 0.00014 0.00000 -0.00220 -0.00170 0.01268 D37 0.58169 0.00191 0.00000 0.16657 0.16542 0.74711 D38 2.23632 0.00187 0.00000 0.17443 0.17382 2.41014 D39 -1.57442 0.00186 0.00000 0.16658 0.16745 -1.40698 D40 -1.60293 0.00175 0.00000 0.15716 0.15600 -1.44693 D41 0.05170 0.00172 0.00000 0.16503 0.16440 0.21610 D42 2.52415 0.00171 0.00000 0.15717 0.15802 2.68217 D43 2.73635 0.00183 0.00000 0.16672 0.16473 2.90108 D44 -1.89220 0.00179 0.00000 0.17458 0.17313 -1.71907 D45 0.58024 0.00178 0.00000 0.16673 0.16676 0.74700 D46 -0.55954 -0.00247 0.00000 -0.17834 -0.17948 -0.73903 D47 -2.28820 -0.00164 0.00000 -0.16026 -0.16003 -2.44823 D48 1.43247 -0.00119 0.00000 -0.12964 -0.13117 1.30130 D49 1.68310 -0.00326 0.00000 -0.17322 -0.17449 1.50861 D50 -0.04556 -0.00243 0.00000 -0.15515 -0.15504 -0.20059 D51 -2.60807 -0.00198 0.00000 -0.12452 -0.12617 -2.73424 D52 -2.73137 -0.00270 0.00000 -0.17018 -0.17067 -2.90204 D53 1.82316 -0.00187 0.00000 -0.15211 -0.15122 1.67194 D54 -0.73936 -0.00142 0.00000 -0.12148 -0.12235 -0.86171 Item Value Threshold Converged? Maximum Force 0.009474 0.000450 NO RMS Force 0.002020 0.000300 NO Maximum Displacement 0.766380 0.001800 NO RMS Displacement 0.148037 0.001200 NO Predicted change in Energy=-1.231991D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.772480 -0.682541 -0.376204 2 6 0 0.806057 0.762999 -0.358991 3 6 0 2.067200 1.408974 0.068928 4 6 0 3.150822 0.699151 0.401402 5 6 0 3.105969 -0.762374 0.404246 6 6 0 1.981374 -1.404844 0.068760 7 6 0 -0.374049 -1.392507 -0.612676 8 6 0 -0.300282 1.529077 -0.554133 9 1 0 2.075396 2.499710 0.068557 10 1 0 4.092296 1.171625 0.680327 11 1 0 4.014243 -1.291163 0.691638 12 1 0 1.919867 -2.493963 0.079267 13 1 0 -1.111990 -1.177491 -1.381444 14 1 0 -1.106127 1.374847 -1.260376 15 1 0 -0.315108 2.551378 -0.180946 16 1 0 -0.416666 -2.433535 -0.289963 17 16 0 -1.704725 -0.079163 0.664746 18 8 0 -2.851155 -0.004974 -0.191946 19 8 0 -1.724427 -0.257928 2.076625 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.446032 0.000000 3 C 2.499775 1.480163 0.000000 4 C 2.858365 2.465805 1.337394 0.000000 5 C 2.461837 2.863370 2.430273 1.462216 0.000000 6 C 1.476867 2.502775 2.815126 2.430032 1.337921 7 C 1.369124 2.470468 3.777906 4.222333 3.679908 8 C 2.464494 1.359758 2.451042 3.675859 4.215659 9 H 3.467293 2.193214 1.090767 2.123521 3.437435 10 H 3.946563 3.470810 2.128651 1.089681 2.188473 11 H 3.466949 3.951691 3.386662 2.188855 1.089575 12 H 2.192077 3.469934 3.905731 3.437295 2.123877 13 H 2.192422 2.913729 4.347486 4.987173 4.599151 14 H 2.922973 2.200750 3.440672 4.619490 5.008037 15 H 3.417485 2.118256 2.653849 3.972724 4.798663 16 H 2.118369 3.423104 4.589473 4.797778 3.960260 17 S 2.753940 2.839243 4.098410 4.924576 4.865944 18 O 3.691040 3.740706 5.124209 6.072197 6.034602 19 O 3.525792 3.657577 4.602808 5.243131 5.136540 6 7 8 9 10 6 C 0.000000 7 C 2.452044 0.000000 8 C 3.768533 2.923101 0.000000 9 H 3.905686 4.649001 2.640780 0.000000 10 H 3.386473 5.309883 4.576724 2.491176 0.000000 11 H 2.129192 4.579150 5.302908 4.303264 2.464050 12 H 1.090905 2.637051 4.638438 4.996106 4.303168 13 H 3.423986 1.087103 2.944286 5.077770 6.070736 14 H 4.361874 2.934911 1.082568 3.626772 5.552588 15 H 4.581252 3.967882 1.088387 2.404045 4.697948 16 H 2.633910 1.090733 3.973112 5.538575 5.854005 17 S 3.962316 2.264371 2.458568 4.614688 5.930444 18 O 5.037949 2.870246 2.998573 5.532830 7.096249 19 O 4.368054 3.216074 3.484603 5.106424 6.150410 11 12 13 14 15 11 H 0.000000 12 H 2.491614 0.000000 13 H 5.530720 3.613714 0.000000 14 H 6.093945 5.091068 2.555214 0.000000 15 H 5.854041 5.524336 3.997584 1.781883 0.000000 16 H 4.679905 2.366298 1.803456 3.990091 4.987138 17 S 5.846047 4.394509 2.396779 2.485671 3.092891 18 O 7.040504 5.388067 2.411305 2.467908 3.600915 19 O 5.993171 4.719128 3.630278 3.766142 3.869755 16 17 18 19 16 H 0.000000 17 S 2.848443 0.000000 18 O 3.440094 1.433083 0.000000 19 O 3.470481 1.423288 2.545568 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.649742 -0.619783 -0.604098 2 6 0 0.721773 0.815644 -0.444821 3 6 0 1.968531 1.375131 0.123904 4 6 0 3.007422 0.600762 0.455083 5 6 0 2.922357 -0.852091 0.313452 6 6 0 1.805663 -1.421472 -0.154343 7 6 0 -0.497344 -1.264967 -0.981500 8 6 0 -0.347472 1.633726 -0.635611 9 1 0 2.006687 2.460083 0.229715 10 1 0 3.940617 1.012563 0.838451 11 1 0 3.794370 -1.436145 0.606109 12 1 0 1.713699 -2.503975 -0.253361 13 1 0 -1.175704 -0.953194 -1.771702 14 1 0 -1.107903 1.574494 -1.403849 15 1 0 -0.359290 2.615940 -0.166886 16 1 0 -0.590153 -2.329871 -0.764556 17 16 0 -1.874380 -0.034478 0.328861 18 8 0 -2.958100 0.159328 -0.588590 19 8 0 -1.993935 -0.345572 1.712578 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0424337 0.6665218 0.6119541 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 335.5530568139 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:\y3c\exercise 3\ult solution\cheletropic ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999791 -0.015282 -0.013563 0.001127 Ang= -2.35 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = 0.106433442646E-01 A.U. after 18 cycles NFock= 17 Conv=0.35D-08 -V/T= 1.0003 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 0.016769573 -0.006245287 0.001037426 2 6 0.017340432 0.002498743 0.002146809 3 6 -0.020416250 0.005468585 -0.004544446 4 6 0.012800197 -0.015390865 0.003949297 5 6 0.013656880 0.014685313 0.004500848 6 6 -0.020089496 -0.003809646 -0.005466580 7 6 -0.005593856 -0.005818384 0.001511864 8 6 -0.009735233 0.006934327 0.002258415 9 1 -0.000386976 0.000003695 -0.000049921 10 1 0.000169068 -0.000205378 0.000118815 11 1 0.000188093 0.000196365 0.000189513 12 1 -0.000257747 0.000022049 -0.000219088 13 1 0.001359797 0.001443193 -0.002115338 14 1 0.000206576 -0.004502528 0.000090386 15 1 -0.000509305 0.000922908 -0.002147709 16 1 -0.001858096 -0.000420352 -0.002737845 17 16 -0.005857777 0.003768195 -0.000544599 18 8 -0.002012905 0.000546736 0.001420644 19 8 0.004227027 -0.000097671 0.000601510 ------------------------------------------------------------------- Cartesian Forces: Max 0.020416250 RMS 0.006910205 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016322540 RMS 0.003098107 Search for a saddle point. Step number 10 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06775 0.00015 0.00442 0.00905 0.01123 Eigenvalues --- 0.01151 0.01250 0.01610 0.01738 0.02215 Eigenvalues --- 0.02269 0.02640 0.02720 0.02809 0.02965 Eigenvalues --- 0.03392 0.03473 0.03583 0.04200 0.04452 Eigenvalues --- 0.04815 0.05082 0.05207 0.06275 0.09236 Eigenvalues --- 0.10438 0.10506 0.10905 0.11307 0.11605 Eigenvalues --- 0.15005 0.15288 0.16236 0.24759 0.25721 Eigenvalues --- 0.25785 0.26177 0.26622 0.27070 0.27094 Eigenvalues --- 0.27797 0.28119 0.37928 0.39689 0.46581 Eigenvalues --- 0.48100 0.49500 0.52032 0.53400 0.54366 Eigenvalues --- 0.68668 Eigenvectors required to have negative eigenvalues: R18 R15 D22 D19 A31 1 -0.62172 -0.56582 -0.21494 -0.20560 0.18320 D12 D9 A29 A23 D54 1 0.16458 0.15349 0.13952 0.09826 0.08849 RFO step: Lambda0=1.480169027D-05 Lambda=-1.11893475D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.833 Iteration 1 RMS(Cart)= 0.09723763 RMS(Int)= 0.00430847 Iteration 2 RMS(Cart)= 0.00501691 RMS(Int)= 0.00112326 Iteration 3 RMS(Cart)= 0.00000684 RMS(Int)= 0.00112324 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00112324 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.73260 0.00450 0.00000 0.03383 0.03373 2.76634 R2 2.79087 -0.00760 0.00000 -0.05593 -0.05584 2.73503 R3 2.58727 0.00949 0.00000 0.02665 0.02791 2.61518 R4 2.79710 -0.00792 0.00000 -0.05669 -0.05690 2.74020 R5 2.56957 0.01086 0.00000 0.04137 0.04017 2.60974 R6 2.52731 0.01604 0.00000 0.05799 0.05788 2.58519 R7 2.06125 0.00000 0.00000 -0.00192 -0.00192 2.05933 R8 2.76319 -0.00732 0.00000 -0.04563 -0.04552 2.71767 R9 2.05920 0.00009 0.00000 -0.00097 -0.00097 2.05823 R10 2.52830 0.01632 0.00000 0.05811 0.05834 2.58664 R11 2.05900 0.00011 0.00000 -0.00090 -0.00090 2.05810 R12 2.06151 -0.00001 0.00000 -0.00222 -0.00222 2.05930 R13 2.05433 0.00086 0.00000 0.00056 0.00056 2.05489 R14 2.06119 -0.00034 0.00000 -0.01016 -0.01016 2.05102 R15 4.27904 0.00500 0.00000 0.13498 0.13367 4.41271 R16 2.04576 0.00043 0.00000 0.00508 0.00508 2.05084 R17 2.05675 0.00014 0.00000 -0.00330 -0.00330 2.05346 R18 4.64602 -0.00132 0.00000 -0.16807 -0.16680 4.47922 R19 2.70813 0.00079 0.00000 0.00002 0.00002 2.70815 R20 2.68962 0.00055 0.00000 0.00188 0.00188 2.69150 A1 2.05592 0.00107 0.00000 0.00691 0.00619 2.06211 A2 2.14109 -0.00252 0.00000 -0.04711 -0.04722 2.09387 A3 2.07590 0.00132 0.00000 0.03870 0.03948 2.11538 A4 2.04823 0.00186 0.00000 0.00806 0.00920 2.05742 A5 2.14433 -0.00136 0.00000 -0.02880 -0.03109 2.11323 A6 2.08157 -0.00063 0.00000 0.01993 0.02094 2.10251 A7 2.13010 -0.00051 0.00000 -0.00846 -0.00897 2.12113 A8 2.02942 -0.00015 0.00000 0.02088 0.02110 2.05052 A9 2.12320 0.00066 0.00000 -0.01209 -0.01185 2.11135 A10 2.10149 -0.00109 0.00000 0.00126 0.00102 2.10251 A11 2.13359 0.00082 0.00000 -0.01619 -0.01608 2.11752 A12 2.04810 0.00026 0.00000 0.01492 0.01503 2.06314 A13 2.10049 -0.00097 0.00000 0.00130 0.00143 2.10192 A14 2.04883 0.00019 0.00000 0.01486 0.01479 2.06362 A15 2.13386 0.00078 0.00000 -0.01617 -0.01623 2.11763 A16 2.12790 -0.00038 0.00000 -0.00800 -0.00797 2.11993 A17 2.03200 -0.00014 0.00000 0.01913 0.01909 2.05109 A18 2.12280 0.00052 0.00000 -0.01076 -0.01082 2.11197 A19 2.19942 -0.00015 0.00000 -0.01119 -0.01072 2.18869 A20 2.06751 -0.00012 0.00000 0.02111 0.02059 2.08811 A21 1.66485 0.00054 0.00000 -0.05250 -0.05303 1.61182 A22 1.95140 -0.00022 0.00000 -0.00311 -0.00310 1.94830 A23 1.45586 0.00018 0.00000 0.02065 0.01824 1.47410 A24 1.94303 0.00051 0.00000 0.01551 0.01840 1.96143 A25 2.23828 -0.00056 0.00000 -0.03319 -0.03469 2.20359 A26 2.08410 -0.00063 0.00000 0.00050 0.00165 2.08576 A27 1.59590 0.00146 0.00000 0.00500 0.00190 1.59779 A28 1.92556 0.00118 0.00000 0.02176 0.02141 1.94696 A29 1.37455 -0.00183 0.00000 0.04055 0.04376 1.41831 A30 2.02267 0.00014 0.00000 -0.01822 -0.01782 2.00485 A31 1.33257 0.00146 0.00000 -0.01752 -0.02164 1.31094 A32 1.73442 0.00071 0.00000 0.04482 0.04562 1.78004 A33 2.08852 -0.00126 0.00000 -0.00759 -0.00800 2.08052 A34 1.69789 -0.00025 0.00000 0.04140 0.04154 1.73943 A35 2.19181 -0.00079 0.00000 -0.04426 -0.04283 2.14898 A36 2.19992 0.00060 0.00000 -0.00798 -0.00864 2.19127 D1 0.02919 0.00022 0.00000 -0.00228 -0.00124 0.02795 D2 -2.96686 0.00131 0.00000 0.00237 0.00417 -2.96268 D3 3.01541 -0.00059 0.00000 -0.00988 -0.00854 3.00688 D4 0.01937 0.00050 0.00000 -0.00522 -0.00312 0.01624 D5 -0.06844 -0.00023 0.00000 0.01525 0.01431 -0.05412 D6 3.10619 -0.00035 0.00000 0.00289 0.00237 3.10856 D7 -3.06063 0.00090 0.00000 0.03031 0.02968 -3.03095 D8 0.11399 0.00078 0.00000 0.01795 0.01774 0.13173 D9 0.76529 0.00137 0.00000 -0.05761 -0.05654 0.70875 D10 -2.78791 -0.00016 0.00000 -0.03696 -0.03549 -2.82340 D11 -0.73160 0.00076 0.00000 -0.04479 -0.04095 -0.77255 D12 -2.53337 0.00052 0.00000 -0.06810 -0.06720 -2.60057 D13 0.19661 -0.00101 0.00000 -0.04745 -0.04615 0.15046 D14 2.25293 -0.00009 0.00000 -0.05528 -0.05161 2.20131 D15 0.02513 0.00006 0.00000 -0.00960 -0.01016 0.01497 D16 3.13425 0.00033 0.00000 0.00167 0.00174 3.13599 D17 3.02661 -0.00107 0.00000 -0.01828 -0.02004 3.00657 D18 -0.14745 -0.00079 0.00000 -0.00701 -0.00814 -0.15559 D19 -0.70290 0.00090 0.00000 0.03847 0.03936 -0.66354 D20 2.74975 0.00074 0.00000 0.08139 0.08094 2.83069 D21 0.63730 -0.00018 0.00000 0.09981 0.10052 0.73782 D22 2.58690 0.00182 0.00000 0.04426 0.04599 2.63289 D23 -0.24364 0.00165 0.00000 0.08718 0.08757 -0.15607 D24 -2.35609 0.00073 0.00000 0.10560 0.10716 -2.24894 D25 -0.04382 -0.00015 0.00000 0.01023 0.00996 -0.03386 D26 3.10005 0.00013 0.00000 0.01473 0.01485 3.11491 D27 3.13198 -0.00042 0.00000 -0.00226 -0.00296 3.12902 D28 -0.00734 -0.00014 0.00000 0.00225 0.00193 -0.00540 D29 0.00481 0.00017 0.00000 0.00279 0.00320 0.00802 D30 -3.13223 0.00024 0.00000 0.00481 0.00510 -3.12713 D31 -3.13895 -0.00010 0.00000 -0.00154 -0.00158 -3.14053 D32 0.00719 -0.00002 0.00000 0.00048 0.00032 0.00751 D33 0.05219 0.00002 0.00000 -0.01558 -0.01537 0.03682 D34 -3.12414 0.00013 0.00000 -0.00202 -0.00245 -3.12659 D35 -3.09418 -0.00007 0.00000 -0.01762 -0.01724 -3.11142 D36 0.01268 0.00005 0.00000 -0.00406 -0.00432 0.00836 D37 0.74711 0.00152 0.00000 0.09779 0.09879 0.84590 D38 2.41014 0.00130 0.00000 0.12805 0.12793 2.53807 D39 -1.40698 0.00178 0.00000 0.15866 0.15938 -1.24760 D40 -1.44693 0.00171 0.00000 0.10448 0.10508 -1.34185 D41 0.21610 0.00149 0.00000 0.13473 0.13422 0.35032 D42 2.68217 0.00196 0.00000 0.16534 0.16567 2.84784 D43 2.90108 0.00186 0.00000 0.09970 0.10060 3.00168 D44 -1.71907 0.00165 0.00000 0.12996 0.12974 -1.58933 D45 0.74700 0.00212 0.00000 0.16057 0.16119 0.90819 D46 -0.73903 -0.00072 0.00000 -0.09590 -0.09558 -0.83461 D47 -2.44823 -0.00165 0.00000 -0.13113 -0.13082 -2.57905 D48 1.30130 -0.00135 0.00000 -0.12117 -0.12132 1.17999 D49 1.50861 -0.00141 0.00000 -0.13635 -0.13589 1.37271 D50 -0.20059 -0.00234 0.00000 -0.17158 -0.17113 -0.37172 D51 -2.73424 -0.00204 0.00000 -0.16162 -0.16163 -2.89587 D52 -2.90204 -0.00092 0.00000 -0.09298 -0.09239 -2.99444 D53 1.67194 -0.00185 0.00000 -0.12822 -0.12763 1.54431 D54 -0.86171 -0.00156 0.00000 -0.11826 -0.11813 -0.97984 Item Value Threshold Converged? Maximum Force 0.016323 0.000450 NO RMS Force 0.003098 0.000300 NO Maximum Displacement 0.505591 0.001800 NO RMS Displacement 0.097877 0.001200 NO Predicted change in Energy=-8.008308D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.799515 -0.717948 -0.418332 2 6 0 0.812580 0.745406 -0.381194 3 6 0 2.018537 1.401137 0.086075 4 6 0 3.120901 0.685421 0.465593 5 6 0 3.097695 -0.752433 0.449735 6 6 0 1.975080 -1.423284 0.045649 7 6 0 -0.375394 -1.391819 -0.702313 8 6 0 -0.338248 1.474588 -0.607220 9 1 0 2.023133 2.490694 0.106015 10 1 0 4.033408 1.182023 0.792711 11 1 0 3.990850 -1.285774 0.772167 12 1 0 1.942423 -2.512524 0.043131 13 1 0 -1.104334 -1.097920 -1.453785 14 1 0 -1.115172 1.240567 -1.327918 15 1 0 -0.382383 2.514872 -0.296326 16 1 0 -0.467349 -2.442222 -0.445030 17 16 0 -1.619859 -0.016625 0.716439 18 8 0 -2.873328 0.066121 0.026710 19 8 0 -1.456880 -0.143002 2.125710 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.463884 0.000000 3 C 2.496190 1.450054 0.000000 4 C 2.852999 2.459470 1.368024 0.000000 5 C 2.456900 2.855821 2.436123 1.438129 0.000000 6 C 1.447318 2.497362 2.825044 2.436369 1.368791 7 C 1.383893 2.466198 3.762056 4.231195 3.714616 8 C 2.477377 1.381014 2.457740 3.706673 4.228768 9 H 3.473840 2.179184 1.089749 2.143222 3.433759 10 H 3.941392 3.455780 2.146404 1.089168 2.176077 11 H 3.453163 3.944279 3.402974 2.176330 1.089102 12 H 2.177083 3.474292 3.914637 3.434260 2.144272 13 H 2.200269 2.867553 4.285881 4.971612 4.625991 14 H 2.886027 2.204019 3.441699 4.633485 4.988020 15 H 3.444255 2.136855 2.674145 4.024973 4.831442 16 H 2.139808 3.435588 4.607940 4.846331 4.045433 17 S 2.762776 2.775293 3.955418 4.799021 4.782035 18 O 3.781878 3.770110 5.071108 6.042097 6.041696 19 O 3.448772 3.496324 4.315437 4.939469 4.891262 6 7 8 9 10 6 C 0.000000 7 C 2.466813 0.000000 8 C 3.765021 2.868225 0.000000 9 H 3.914738 4.634678 2.667826 0.000000 10 H 3.403298 5.319520 4.599649 2.495071 0.000000 11 H 2.147107 4.609710 5.316333 4.310149 2.468249 12 H 1.089733 2.680288 4.639125 5.004265 4.310889 13 H 3.440487 1.087401 2.814490 5.009209 6.053203 14 H 4.304932 2.805015 1.085257 3.669869 5.568515 15 H 4.602570 3.927736 1.086643 2.439051 4.739377 16 H 2.691554 1.085355 3.922292 5.553360 5.909650 17 S 3.918193 2.335104 2.370299 4.464376 5.779446 18 O 5.072055 2.982740 2.968548 5.464446 7.038110 19 O 4.212377 3.275190 3.367023 4.808951 5.803088 11 12 13 14 15 11 H 0.000000 12 H 2.496491 0.000000 13 H 5.563367 3.677580 0.000000 14 H 6.071591 5.031338 2.341897 0.000000 15 H 5.891668 5.549294 3.861759 1.795832 0.000000 16 H 4.763873 2.459725 1.797355 3.842148 4.960051 17 S 5.752730 4.401444 2.478878 2.452475 2.994246 18 O 7.035643 5.462704 2.583833 2.511066 3.507925 19 O 5.728505 4.637567 3.721416 3.736117 3.753011 16 17 18 19 16 H 0.000000 17 S 2.925887 0.000000 18 O 3.507571 1.433094 0.000000 19 O 3.588076 1.424281 2.540838 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.672876 -0.689874 -0.628903 2 6 0 0.682549 0.771467 -0.543205 3 6 0 1.852785 1.409524 0.027836 4 6 0 2.926505 0.679906 0.459426 5 6 0 2.905224 -0.756625 0.395074 6 6 0 1.813748 -1.411998 -0.107676 7 6 0 -0.479109 -1.352090 -1.015632 8 6 0 -0.450187 1.509625 -0.824683 9 1 0 1.855403 2.497843 0.083598 10 1 0 3.813820 1.163996 0.865156 11 1 0 3.774109 -1.301742 0.761172 12 1 0 1.781926 -2.500520 -0.148006 13 1 0 -1.154245 -1.032586 -1.805916 14 1 0 -1.175048 1.300570 -1.604846 15 1 0 -0.516367 2.539297 -0.483816 16 1 0 -0.588153 -2.410160 -0.799778 17 16 0 -1.819853 -0.021717 0.357402 18 8 0 -3.022427 0.085643 -0.414639 19 8 0 -1.755093 -0.194248 1.769711 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0052293 0.6836292 0.6357205 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.3681727787 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:\y3c\exercise 3\ult solution\cheletropic ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999238 0.036408 -0.009797 -0.010100 Ang= 4.47 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = 0.627703630062E-02 A.U. after 18 cycles NFock= 17 Conv=0.44D-08 -V/T= 1.0002 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 -0.006421513 0.007360104 -0.003711342 2 6 -0.002639429 -0.005351977 -0.004166456 3 6 0.011053600 -0.005163992 0.004957890 4 6 -0.009331298 0.008123496 -0.002999657 5 6 -0.009999148 -0.007959504 -0.003328780 6 6 0.011678841 0.004385184 0.004933010 7 6 0.001589367 0.003636427 0.006285972 8 6 0.001408797 -0.004416009 0.006194835 9 1 0.000272762 -0.000172058 -0.000013251 10 1 -0.000194994 0.000184609 -0.000175100 11 1 -0.000222674 -0.000191405 -0.000168957 12 1 0.000353321 0.000116595 -0.000143028 13 1 0.001761497 0.001579779 0.000666859 14 1 0.001901451 -0.001233831 -0.000963575 15 1 -0.001112385 -0.000286530 -0.000867331 16 1 -0.000756034 -0.000391189 -0.000961832 17 16 -0.004348624 -0.000084004 -0.006396505 18 8 0.000453841 -0.000394709 0.001115777 19 8 0.004552621 0.000259015 -0.000258528 ------------------------------------------------------------------- Cartesian Forces: Max 0.011678841 RMS 0.004324058 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012157982 RMS 0.002078916 Search for a saddle point. Step number 11 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06746 0.00027 0.00443 0.00899 0.01122 Eigenvalues --- 0.01166 0.01254 0.01631 0.01731 0.02213 Eigenvalues --- 0.02322 0.02642 0.02727 0.02817 0.02965 Eigenvalues --- 0.03384 0.03461 0.03573 0.04198 0.04460 Eigenvalues --- 0.04825 0.05082 0.05202 0.06305 0.09508 Eigenvalues --- 0.10220 0.10569 0.10905 0.11340 0.11562 Eigenvalues --- 0.14995 0.15295 0.16194 0.25667 0.25754 Eigenvalues --- 0.25833 0.26171 0.26935 0.27052 0.27149 Eigenvalues --- 0.27890 0.28120 0.37556 0.39944 0.46453 Eigenvalues --- 0.48102 0.49500 0.51961 0.53414 0.54369 Eigenvalues --- 0.69125 Eigenvectors required to have negative eigenvalues: R18 R15 D22 D19 A31 1 -0.63226 -0.55690 -0.21248 -0.20469 0.17913 D12 D9 A29 A23 D14 1 0.16120 0.15224 0.14276 0.09408 0.08121 RFO step: Lambda0=8.844318537D-05 Lambda=-6.09074571D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.923 Iteration 1 RMS(Cart)= 0.10204265 RMS(Int)= 0.00916087 Iteration 2 RMS(Cart)= 0.00924237 RMS(Int)= 0.00163595 Iteration 3 RMS(Cart)= 0.00009606 RMS(Int)= 0.00163318 Iteration 4 RMS(Cart)= 0.00000034 RMS(Int)= 0.00163318 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76634 -0.00747 0.00000 -0.04729 -0.04839 2.71795 R2 2.73503 0.00256 0.00000 0.03741 0.03730 2.77233 R3 2.61518 -0.00428 0.00000 -0.01375 -0.01332 2.60186 R4 2.74020 0.00225 0.00000 0.03045 0.03019 2.77039 R5 2.60974 -0.00330 0.00000 -0.00865 -0.00978 2.59996 R6 2.58519 -0.01172 0.00000 -0.05501 -0.05489 2.53030 R7 2.05933 -0.00017 0.00000 -0.00008 -0.00008 2.05925 R8 2.71767 0.00241 0.00000 0.03561 0.03601 2.75368 R9 2.05823 -0.00013 0.00000 0.00146 0.00146 2.05969 R10 2.58664 -0.01216 0.00000 -0.05626 -0.05598 2.53066 R11 2.05810 -0.00014 0.00000 0.00169 0.00169 2.05980 R12 2.05930 -0.00013 0.00000 0.00040 0.00040 2.05970 R13 2.05489 -0.00121 0.00000 -0.00436 -0.00436 2.05053 R14 2.05102 0.00021 0.00000 -0.00481 -0.00481 2.04621 R15 4.41271 -0.00443 0.00000 0.07721 0.07687 4.48958 R16 2.05084 -0.00046 0.00000 0.00595 0.00595 2.05678 R17 2.05346 -0.00048 0.00000 -0.00540 -0.00540 2.04806 R18 4.47922 -0.00327 0.00000 -0.08790 -0.08670 4.39252 R19 2.70815 -0.00096 0.00000 -0.00803 -0.00803 2.70012 R20 2.69150 0.00024 0.00000 0.00066 0.00066 2.69216 A1 2.06211 -0.00063 0.00000 -0.00246 -0.00281 2.05930 A2 2.09387 0.00134 0.00000 -0.00186 -0.00351 2.09036 A3 2.11538 -0.00076 0.00000 0.00095 0.00280 2.11817 A4 2.05742 -0.00037 0.00000 0.00799 0.00886 2.06628 A5 2.11323 -0.00081 0.00000 -0.03208 -0.03500 2.07824 A6 2.10251 0.00111 0.00000 0.02138 0.02325 2.12576 A7 2.12113 -0.00003 0.00000 -0.00787 -0.00850 2.11263 A8 2.05052 0.00027 0.00000 -0.01008 -0.00977 2.04075 A9 2.11135 -0.00025 0.00000 0.01797 0.01829 2.12964 A10 2.10251 0.00042 0.00000 0.00322 0.00321 2.10572 A11 2.11752 -0.00049 0.00000 0.01143 0.01144 2.12895 A12 2.06314 0.00007 0.00000 -0.01465 -0.01464 2.04850 A13 2.10192 0.00050 0.00000 0.00483 0.00499 2.10691 A14 2.06362 0.00005 0.00000 -0.01557 -0.01565 2.04797 A15 2.11763 -0.00056 0.00000 0.01074 0.01066 2.12828 A16 2.11993 0.00011 0.00000 -0.00473 -0.00510 2.11483 A17 2.05109 0.00023 0.00000 -0.01128 -0.01110 2.03999 A18 2.11197 -0.00034 0.00000 0.01614 0.01631 2.12828 A19 2.18869 -0.00094 0.00000 -0.03456 -0.03524 2.15345 A20 2.08811 0.00028 0.00000 0.03766 0.03743 2.12553 A21 1.61182 0.00110 0.00000 -0.03502 -0.03463 1.57718 A22 1.94830 0.00049 0.00000 0.01115 0.01122 1.95951 A23 1.47410 -0.00074 0.00000 -0.00650 -0.00793 1.46617 A24 1.96143 -0.00023 0.00000 -0.00590 -0.00522 1.95621 A25 2.20359 -0.00091 0.00000 -0.04651 -0.04807 2.15552 A26 2.08576 0.00029 0.00000 0.03145 0.03236 2.11811 A27 1.59779 0.00128 0.00000 -0.00141 -0.00224 1.59556 A28 1.94696 0.00033 0.00000 0.00556 0.00595 1.95292 A29 1.41831 -0.00011 0.00000 0.05489 0.05799 1.47630 A30 2.00485 -0.00071 0.00000 -0.04125 -0.04184 1.96301 A31 1.31094 -0.00154 0.00000 -0.03618 -0.03979 1.27114 A32 1.78004 0.00085 0.00000 0.08453 0.08554 1.86558 A33 2.08052 -0.00080 0.00000 -0.06485 -0.07427 2.00625 A34 1.73943 0.00157 0.00000 0.12009 0.12053 1.85996 A35 2.14898 -0.00177 0.00000 -0.12685 -0.13147 2.01751 A36 2.19127 0.00093 0.00000 0.02116 0.02532 2.21660 D1 0.02795 -0.00031 0.00000 -0.02738 -0.02674 0.00121 D2 -2.96268 0.00008 0.00000 -0.00911 -0.00891 -2.97160 D3 3.00688 -0.00077 0.00000 -0.05028 -0.04886 2.95801 D4 0.01624 -0.00037 0.00000 -0.03201 -0.03103 -0.01479 D5 -0.05412 0.00015 0.00000 0.02600 0.02553 -0.02859 D6 3.10856 0.00015 0.00000 0.01887 0.01882 3.12738 D7 -3.03095 0.00041 0.00000 0.04947 0.04865 -2.98230 D8 0.13173 0.00041 0.00000 0.04234 0.04193 0.17367 D9 0.70875 0.00018 0.00000 -0.04733 -0.04696 0.66179 D10 -2.82340 -0.00026 0.00000 0.00213 0.00221 -2.82120 D11 -0.77255 0.00029 0.00000 -0.01527 -0.01529 -0.78784 D12 -2.60057 -0.00027 0.00000 -0.07128 -0.07040 -2.67097 D13 0.15046 -0.00071 0.00000 -0.02181 -0.02123 0.12923 D14 2.20131 -0.00016 0.00000 -0.03922 -0.03873 2.16258 D15 0.01497 0.00026 0.00000 0.01313 0.01281 0.02778 D16 3.13599 0.00016 0.00000 0.01448 0.01453 -3.13267 D17 3.00657 -0.00031 0.00000 -0.00984 -0.01081 2.99576 D18 -0.15559 -0.00041 0.00000 -0.00849 -0.00910 -0.16469 D19 -0.66354 -0.00100 0.00000 0.01794 0.01921 -0.64433 D20 2.83069 -0.00001 0.00000 0.05039 0.05084 2.88153 D21 0.73782 -0.00011 0.00000 0.08974 0.09170 0.82952 D22 2.63289 -0.00046 0.00000 0.03799 0.03915 2.67204 D23 -0.15607 0.00053 0.00000 0.07044 0.07077 -0.08530 D24 -2.24894 0.00043 0.00000 0.10979 0.11164 -2.13730 D25 -0.03386 -0.00010 0.00000 0.00375 0.00378 -0.03008 D26 3.11491 -0.00016 0.00000 0.00251 0.00274 3.11765 D27 3.12902 -0.00001 0.00000 0.00269 0.00232 3.13134 D28 -0.00540 -0.00006 0.00000 0.00145 0.00129 -0.00412 D29 0.00802 -0.00007 0.00000 -0.00626 -0.00592 0.00210 D30 -3.12713 -0.00006 0.00000 -0.00582 -0.00567 -3.13280 D31 -3.14053 -0.00002 0.00000 -0.00496 -0.00483 3.13783 D32 0.00751 -0.00001 0.00000 -0.00451 -0.00458 0.00293 D33 0.03682 0.00005 0.00000 -0.00914 -0.00913 0.02770 D34 -3.12659 0.00005 0.00000 -0.00210 -0.00241 -3.12901 D35 -3.11142 0.00004 0.00000 -0.00970 -0.00949 -3.12091 D36 0.00836 0.00004 0.00000 -0.00266 -0.00278 0.00558 D37 0.84590 -0.00140 0.00000 0.04722 0.04860 0.89450 D38 2.53807 -0.00024 0.00000 0.14637 0.14709 2.68515 D39 -1.24760 0.00139 0.00000 0.21134 0.20844 -1.03916 D40 -1.34185 -0.00037 0.00000 0.07868 0.08006 -1.26179 D41 0.35032 0.00080 0.00000 0.17783 0.17854 0.52886 D42 2.84784 0.00243 0.00000 0.24280 0.23989 3.08773 D43 3.00168 -0.00058 0.00000 0.06956 0.07136 3.07304 D44 -1.58933 0.00058 0.00000 0.16871 0.16985 -1.41949 D45 0.90819 0.00221 0.00000 0.23368 0.23120 1.13938 D46 -0.83461 0.00076 0.00000 -0.06823 -0.06981 -0.90442 D47 -2.57905 0.00045 0.00000 -0.12295 -0.12346 -2.70251 D48 1.17999 -0.00114 0.00000 -0.16925 -0.16506 1.01493 D49 1.37271 -0.00037 0.00000 -0.11959 -0.12126 1.25145 D50 -0.37172 -0.00069 0.00000 -0.17430 -0.17491 -0.54664 D51 -2.89587 -0.00228 0.00000 -0.22061 -0.21651 -3.11238 D52 -2.99444 -0.00006 0.00000 -0.08960 -0.09165 -3.08608 D53 1.54431 -0.00038 0.00000 -0.14431 -0.14530 1.39901 D54 -0.97984 -0.00197 0.00000 -0.19061 -0.18690 -1.16673 Item Value Threshold Converged? Maximum Force 0.012158 0.000450 NO RMS Force 0.002079 0.000300 NO Maximum Displacement 0.651381 0.001800 NO RMS Displacement 0.106366 0.001200 NO Predicted change in Energy=-4.774742D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.798511 -0.708889 -0.468737 2 6 0 0.810479 0.728238 -0.412447 3 6 0 1.998210 1.394684 0.130125 4 6 0 3.061662 0.688909 0.534855 5 6 0 3.051151 -0.767233 0.480778 6 6 0 1.979345 -1.427045 0.023335 7 6 0 -0.371331 -1.371686 -0.765154 8 6 0 -0.351092 1.417304 -0.674875 9 1 0 1.978335 2.483497 0.169598 10 1 0 3.960858 1.169556 0.920071 11 1 0 3.942334 -1.287654 0.831560 12 1 0 1.945494 -2.515787 -0.015075 13 1 0 -1.093258 -1.012951 -1.491487 14 1 0 -1.074714 1.110298 -1.427696 15 1 0 -0.456155 2.464640 -0.416718 16 1 0 -0.505288 -2.421801 -0.537573 17 16 0 -1.563346 0.027550 0.740030 18 8 0 -2.917834 0.066111 0.286746 19 8 0 -1.112184 -0.020462 2.090479 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.438279 0.000000 3 C 2.494580 1.466028 0.000000 4 C 2.843042 2.442693 1.338976 0.000000 5 C 2.445275 2.838114 2.430129 1.457184 0.000000 6 C 1.467055 2.490261 2.823812 2.431116 1.339169 7 C 1.376842 2.435316 3.750874 4.209694 3.692031 8 C 2.425856 1.375838 2.483497 3.693359 4.205115 9 H 3.462771 2.187143 1.089709 2.127805 3.437297 10 H 3.931638 3.448949 2.127601 1.089939 2.184421 11 H 3.450995 3.926817 3.386232 2.184129 1.089997 12 H 2.187752 3.459749 3.913521 3.437781 2.127391 13 H 2.171925 2.796477 4.240696 4.926027 4.596338 14 H 2.781729 2.175007 3.456956 4.597693 4.918349 15 H 3.412943 2.149296 2.732718 4.053856 4.853009 16 H 2.153764 3.416087 4.612903 4.852809 4.052517 17 S 2.753512 2.730241 3.863382 4.676558 4.689613 18 O 3.870736 3.850662 5.094813 6.016960 6.029999 19 O 3.267151 3.243736 3.939565 4.510450 4.525722 6 7 8 9 10 6 C 0.000000 7 C 2.480012 0.000000 8 C 3.742827 2.790525 0.000000 9 H 3.913276 4.610546 2.697431 0.000000 10 H 3.387162 5.297713 4.604145 2.494002 0.000000 11 H 2.127436 4.600464 5.293360 4.303146 2.458873 12 H 1.089945 2.690588 4.602049 5.002802 4.303249 13 H 3.450659 1.085094 2.669045 4.941561 6.010244 14 H 4.227396 2.663448 1.088403 3.709196 5.556304 15 H 4.611997 3.853051 1.083788 2.504169 4.793146 16 H 2.734512 1.082810 3.844653 5.543502 5.913462 17 S 3.896172 2.375782 2.324421 4.347479 5.643884 18 O 5.126524 3.107801 3.055912 5.461680 6.995362 19 O 3.976067 3.244890 3.208367 4.417115 5.340576 11 12 13 14 15 11 H 0.000000 12 H 2.492484 0.000000 13 H 5.552405 3.697610 0.000000 14 H 6.002099 4.926018 2.124288 0.000000 15 H 5.914779 5.543816 3.695222 1.799704 0.000000 16 H 4.789797 2.507622 1.800144 3.686772 4.888182 17 S 5.661330 4.398943 2.506649 2.471870 2.916051 18 O 7.013658 5.514458 2.766868 2.725202 3.508229 19 O 5.360859 4.473187 3.716971 3.695616 3.590563 16 17 18 19 16 H 0.000000 17 S 2.958222 0.000000 18 O 3.562244 1.428842 0.000000 19 O 3.611290 1.424628 2.553688 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.660824 -0.742800 -0.633229 2 6 0 0.643982 0.695078 -0.662707 3 6 0 1.781066 1.417477 -0.084420 4 6 0 2.827264 0.759585 0.430851 5 6 0 2.845743 -0.697110 0.463771 6 6 0 1.818510 -1.405409 -0.022519 7 6 0 -0.474908 -1.446706 -0.965382 8 6 0 -0.509308 1.342563 -1.041672 9 1 0 1.739645 2.506054 -0.111814 10 1 0 3.690239 1.281137 0.844643 11 1 0 3.720455 -1.176861 0.902875 12 1 0 1.806261 -2.495000 0.002405 13 1 0 -1.152885 -1.146787 -1.757735 14 1 0 -1.175617 0.976451 -1.820527 15 1 0 -0.649588 2.400782 -0.854343 16 1 0 -0.605448 -2.484247 -0.684407 17 16 0 -1.788906 0.012820 0.371603 18 8 0 -3.110587 -0.004264 -0.171038 19 8 0 -1.428113 0.053925 1.749175 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0081718 0.7058712 0.6616529 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.3060141500 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:\y3c\exercise 3\ult solution\cheletropic ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998607 0.050816 -0.013026 -0.005699 Ang= 6.05 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = 0.518604559750E-02 A.U. after 18 cycles NFock= 17 Conv=0.55D-08 -V/T= 1.0002 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 0.005397492 -0.015582543 0.001974542 2 6 0.006541375 0.012902879 -0.000245527 3 6 -0.018256566 0.007198454 -0.007515507 4 6 0.014627334 -0.012660124 0.005566766 5 6 0.014559378 0.011774247 0.006338330 6 6 -0.018012589 -0.006574809 -0.007344066 7 6 -0.002007779 0.000995675 0.003965833 8 6 -0.003367557 0.002703858 0.002293301 9 1 -0.000350954 0.000314541 -0.000099700 10 1 0.000355126 -0.000187151 0.000201037 11 1 0.000392985 0.000166129 0.000116990 12 1 -0.000290574 -0.000225078 -0.000269800 13 1 -0.000938746 -0.000479635 -0.000052195 14 1 0.000295525 0.000984206 -0.000246880 15 1 0.000045419 0.000182695 0.000062234 16 1 0.001010656 -0.000362876 -0.000990845 17 16 -0.003085098 -0.001385808 -0.003736678 18 8 0.001453067 0.000023121 -0.000025841 19 8 0.001631505 0.000212218 0.000008005 ------------------------------------------------------------------- Cartesian Forces: Max 0.018256566 RMS 0.006247153 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018766934 RMS 0.002966304 Search for a saddle point. Step number 12 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06704 0.00108 0.00468 0.00947 0.01126 Eigenvalues --- 0.01205 0.01267 0.01638 0.01726 0.02219 Eigenvalues --- 0.02308 0.02641 0.02725 0.02823 0.02962 Eigenvalues --- 0.03320 0.03463 0.03568 0.04188 0.04481 Eigenvalues --- 0.04862 0.05084 0.05193 0.06306 0.09593 Eigenvalues --- 0.10084 0.10661 0.10904 0.11364 0.11539 Eigenvalues --- 0.14973 0.15304 0.16106 0.25712 0.25780 Eigenvalues --- 0.26111 0.26168 0.27015 0.27043 0.27514 Eigenvalues --- 0.28120 0.28308 0.37254 0.39973 0.46332 Eigenvalues --- 0.48104 0.49500 0.51882 0.53404 0.54368 Eigenvalues --- 0.69704 Eigenvectors required to have negative eigenvalues: R18 R15 D22 D19 A31 1 0.64038 0.54970 0.20976 0.20449 -0.17337 D12 D9 A29 A23 D50 1 -0.15747 -0.15094 -0.14821 -0.09055 0.08767 RFO step: Lambda0=1.918220692D-04 Lambda=-4.62484543D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04873961 RMS(Int)= 0.00215372 Iteration 2 RMS(Cart)= 0.00201005 RMS(Int)= 0.00062414 Iteration 3 RMS(Cart)= 0.00000322 RMS(Int)= 0.00062413 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00062413 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71795 0.01280 0.00000 0.07345 0.07331 2.79126 R2 2.77233 -0.00409 0.00000 -0.04359 -0.04359 2.72875 R3 2.60186 0.00103 0.00000 -0.00743 -0.00719 2.59466 R4 2.77039 -0.00435 0.00000 -0.04454 -0.04453 2.72586 R5 2.59996 0.00339 0.00000 0.00034 -0.00004 2.59992 R6 2.53030 0.01877 0.00000 0.06191 0.06190 2.59220 R7 2.05925 0.00032 0.00000 -0.00041 -0.00041 2.05884 R8 2.75368 -0.00340 0.00000 -0.04073 -0.04074 2.71294 R9 2.05969 0.00028 0.00000 -0.00143 -0.00143 2.05825 R10 2.53066 0.01823 0.00000 0.06032 0.06032 2.59098 R11 2.05980 0.00028 0.00000 -0.00136 -0.00136 2.05844 R12 2.05970 0.00024 0.00000 -0.00095 -0.00095 2.05875 R13 2.05053 0.00050 0.00000 0.00644 0.00644 2.05697 R14 2.04621 0.00002 0.00000 0.00154 0.00154 2.04776 R15 4.48958 -0.00112 0.00000 -0.07816 -0.07812 4.41146 R16 2.05678 -0.00030 0.00000 -0.00100 -0.00100 2.05578 R17 2.04806 0.00019 0.00000 -0.00333 -0.00333 2.04473 R18 4.39252 0.00045 0.00000 0.13887 0.13901 4.53152 R19 2.70012 -0.00137 0.00000 -0.00797 -0.00797 2.69215 R20 2.69216 0.00052 0.00000 0.00076 0.00076 2.69292 A1 2.05930 0.00106 0.00000 -0.00089 -0.00105 2.05826 A2 2.09036 -0.00103 0.00000 -0.01360 -0.01322 2.07714 A3 2.11817 -0.00011 0.00000 0.01239 0.01212 2.13029 A4 2.06628 0.00027 0.00000 -0.00654 -0.00661 2.05967 A5 2.07824 -0.00018 0.00000 -0.01088 -0.01138 2.06686 A6 2.12576 -0.00021 0.00000 0.01065 0.01037 2.13614 A7 2.11263 0.00021 0.00000 0.00652 0.00655 2.11918 A8 2.04075 -0.00048 0.00000 0.01136 0.01134 2.05210 A9 2.12964 0.00027 0.00000 -0.01791 -0.01792 2.11171 A10 2.10572 -0.00069 0.00000 -0.00140 -0.00139 2.10433 A11 2.12895 0.00070 0.00000 -0.01403 -0.01403 2.11492 A12 2.04850 -0.00001 0.00000 0.01542 0.01542 2.06391 A13 2.10691 -0.00087 0.00000 -0.00227 -0.00227 2.10465 A14 2.04797 0.00009 0.00000 0.01568 0.01567 2.06364 A15 2.12828 0.00079 0.00000 -0.01341 -0.01342 2.11487 A16 2.11483 0.00001 0.00000 0.00457 0.00459 2.11941 A17 2.03999 -0.00038 0.00000 0.01256 0.01255 2.05253 A18 2.12828 0.00037 0.00000 -0.01715 -0.01716 2.11113 A19 2.15345 0.00080 0.00000 -0.01080 -0.01039 2.14307 A20 2.12553 -0.00099 0.00000 0.00390 0.00214 2.12767 A21 1.57718 0.00059 0.00000 0.03519 0.03511 1.61230 A22 1.95951 -0.00004 0.00000 -0.00632 -0.00601 1.95350 A23 1.46617 -0.00115 0.00000 -0.03420 -0.03374 1.43243 A24 1.95621 0.00152 0.00000 0.03396 0.03312 1.98934 A25 2.15552 -0.00003 0.00000 -0.01608 -0.01639 2.13913 A26 2.11811 0.00012 0.00000 0.02182 0.02190 2.14001 A27 1.59556 -0.00055 0.00000 -0.00520 -0.00462 1.59094 A28 1.95292 -0.00019 0.00000 -0.00158 -0.00153 1.95139 A29 1.47630 -0.00049 0.00000 -0.01728 -0.01738 1.45892 A30 1.96301 0.00135 0.00000 0.00507 0.00440 1.96741 A31 1.27114 0.00354 0.00000 -0.00535 -0.00628 1.26486 A32 1.86558 -0.00015 0.00000 0.04593 0.04534 1.91092 A33 2.00625 -0.00190 0.00000 -0.06467 -0.06751 1.93874 A34 1.85996 -0.00048 0.00000 0.08296 0.08224 1.94220 A35 2.01751 -0.00175 0.00000 -0.09831 -0.09988 1.91763 A36 2.21660 0.00151 0.00000 0.02780 0.02992 2.24651 D1 0.00121 -0.00021 0.00000 -0.02024 -0.02020 -0.01899 D2 -2.97160 0.00061 0.00000 0.02256 0.02197 -2.94962 D3 2.95801 -0.00067 0.00000 -0.03138 -0.03111 2.92691 D4 -0.01479 0.00014 0.00000 0.01142 0.01106 -0.00373 D5 -0.02859 -0.00004 0.00000 0.01371 0.01367 -0.01492 D6 3.12738 -0.00006 0.00000 0.01514 0.01513 -3.14068 D7 -2.98230 0.00053 0.00000 0.02795 0.02780 -2.95450 D8 0.17367 0.00052 0.00000 0.02939 0.02926 0.20292 D9 0.66179 0.00054 0.00000 -0.04832 -0.04854 0.61324 D10 -2.82120 -0.00034 0.00000 -0.09849 -0.09867 -2.91987 D11 -0.78784 0.00160 0.00000 -0.03141 -0.03181 -0.81965 D12 -2.67097 0.00019 0.00000 -0.06141 -0.06150 -2.73247 D13 0.12923 -0.00070 0.00000 -0.11157 -0.11162 0.01760 D14 2.16258 0.00124 0.00000 -0.04450 -0.04476 2.11782 D15 0.02778 0.00031 0.00000 0.01497 0.01487 0.04265 D16 -3.13267 0.00033 0.00000 0.01304 0.01293 -3.11973 D17 2.99576 -0.00052 0.00000 -0.03130 -0.03137 2.96438 D18 -0.16469 -0.00050 0.00000 -0.03323 -0.03331 -0.19800 D19 -0.64433 -0.00131 0.00000 -0.01101 -0.01098 -0.65530 D20 2.88153 -0.00096 0.00000 -0.02446 -0.02406 2.85746 D21 0.82952 -0.00227 0.00000 -0.03456 -0.03395 0.79558 D22 2.67204 -0.00052 0.00000 0.03513 0.03497 2.70701 D23 -0.08530 -0.00017 0.00000 0.02168 0.02189 -0.06341 D24 -2.13730 -0.00147 0.00000 0.01158 0.01200 -2.12530 D25 -0.03008 -0.00014 0.00000 -0.00213 -0.00220 -0.03228 D26 3.11765 -0.00005 0.00000 -0.00118 -0.00124 3.11641 D27 3.13134 -0.00015 0.00000 -0.00044 -0.00053 3.13081 D28 -0.00412 -0.00007 0.00000 0.00051 0.00043 -0.00369 D29 0.00210 -0.00010 0.00000 -0.00521 -0.00527 -0.00317 D30 -3.13280 0.00003 0.00000 -0.00370 -0.00375 -3.13655 D31 3.13783 -0.00018 0.00000 -0.00622 -0.00629 3.13153 D32 0.00293 -0.00005 0.00000 -0.00471 -0.00478 -0.00185 D33 0.02770 0.00017 0.00000 -0.00086 -0.00094 0.02676 D34 -3.12901 0.00018 0.00000 -0.00211 -0.00218 -3.13119 D35 -3.12091 0.00003 0.00000 -0.00232 -0.00238 -3.12329 D36 0.00558 0.00003 0.00000 -0.00357 -0.00363 0.00195 D37 0.89450 0.00021 0.00000 0.00754 0.00798 0.90248 D38 2.68515 0.00059 0.00000 0.08395 0.08439 2.76954 D39 -1.03916 0.00052 0.00000 0.10910 0.10753 -0.93163 D40 -1.26179 -0.00060 0.00000 0.02059 0.02131 -1.24048 D41 0.52886 -0.00022 0.00000 0.09699 0.09771 0.62658 D42 3.08773 -0.00028 0.00000 0.12215 0.12086 -3.07460 D43 3.07304 -0.00017 0.00000 0.03929 0.04054 3.11358 D44 -1.41949 0.00021 0.00000 0.11570 0.11694 -1.30255 D45 1.13938 0.00014 0.00000 0.14085 0.14009 1.27947 D46 -0.90442 0.00071 0.00000 -0.00092 -0.00103 -0.90545 D47 -2.70251 -0.00008 0.00000 -0.02833 -0.02893 -2.73144 D48 1.01493 0.00026 0.00000 -0.06024 -0.05856 0.95637 D49 1.25145 0.00074 0.00000 -0.01600 -0.01631 1.23515 D50 -0.54664 -0.00004 0.00000 -0.04340 -0.04421 -0.59084 D51 -3.11238 0.00030 0.00000 -0.07532 -0.07384 3.09697 D52 -3.08608 0.00043 0.00000 -0.02444 -0.02480 -3.11089 D53 1.39901 -0.00036 0.00000 -0.05185 -0.05270 1.34631 D54 -1.16673 -0.00002 0.00000 -0.08377 -0.08233 -1.24906 Item Value Threshold Converged? Maximum Force 0.018767 0.000450 NO RMS Force 0.002966 0.000300 NO Maximum Displacement 0.253031 0.001800 NO RMS Displacement 0.048713 0.001200 NO Predicted change in Energy=-2.714520D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.798259 -0.716318 -0.476585 2 6 0 0.827521 0.760143 -0.445802 3 6 0 1.992275 1.403147 0.111503 4 6 0 3.067117 0.675607 0.555412 5 6 0 3.045258 -0.759222 0.512936 6 6 0 1.948416 -1.426325 0.031489 7 6 0 -0.384788 -1.353149 -0.759556 8 6 0 -0.337334 1.443803 -0.707707 9 1 0 1.997479 2.491952 0.149817 10 1 0 3.954085 1.166169 0.954096 11 1 0 3.917447 -1.299025 0.879581 12 1 0 1.921510 -2.515124 0.005433 13 1 0 -1.115080 -0.955330 -1.461870 14 1 0 -1.055082 1.112836 -1.455216 15 1 0 -0.468796 2.488654 -0.459139 16 1 0 -0.515222 -2.416894 -0.599304 17 16 0 -1.575559 -0.015091 0.737538 18 8 0 -2.958043 -0.031869 0.394008 19 8 0 -0.978286 -0.036685 2.031182 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.477072 0.000000 3 C 2.502730 1.442462 0.000000 4 C 2.854854 2.454662 1.371734 0.000000 5 C 2.455605 2.854121 2.438393 1.435624 0.000000 6 C 1.443991 2.502969 2.830943 2.438054 1.371087 7 C 1.373036 2.456448 3.742505 4.214338 3.706373 8 C 2.451349 1.375817 2.469785 3.711588 4.217252 9 H 3.481882 2.173184 1.089491 2.146565 3.435088 10 H 3.943329 3.449634 2.148213 1.089179 2.174331 11 H 3.450806 3.942645 3.405578 2.174240 1.089279 12 H 2.174795 3.482499 3.920345 3.434481 2.145591 13 H 2.165359 2.783691 4.206373 4.921397 4.609417 14 H 2.781797 2.165064 3.438790 4.607203 4.918435 15 H 3.446386 2.160640 2.749696 4.101113 4.882847 16 H 2.152266 3.452547 4.624446 4.871353 4.081907 17 S 2.756960 2.788561 3.890085 4.697305 4.685736 18 O 3.916147 3.957658 5.161854 6.068700 6.048372 19 O 3.147524 3.167226 3.818706 4.364692 4.360737 6 7 8 9 10 6 C 0.000000 7 C 2.464741 0.000000 8 C 3.742820 2.797836 0.000000 9 H 3.920371 4.613779 2.699132 0.000000 10 H 3.405134 5.301829 4.610309 2.496573 0.000000 11 H 2.147684 4.604229 5.305257 4.311652 2.466592 12 H 1.089442 2.693400 4.613464 5.009733 4.310828 13 H 3.440489 1.088500 2.632392 4.916229 6.002839 14 H 4.204596 2.648456 1.087874 3.714326 5.558721 15 H 4.627168 3.854446 1.082026 2.540344 4.827843 16 H 2.729219 1.083626 3.866313 5.565215 5.935157 17 S 3.861151 2.334444 2.397980 4.404234 5.658554 18 O 5.113635 3.114183 3.203045 5.566552 7.037507 19 O 3.807290 3.142218 3.178707 4.334595 5.189918 11 12 13 14 15 11 H 0.000000 12 H 2.495354 0.000000 13 H 5.561190 3.715752 0.000000 14 H 5.999532 4.914843 2.069047 0.000000 15 H 5.947924 5.564816 3.644746 1.796880 0.000000 16 H 4.804714 2.512572 1.800005 3.671924 4.907769 17 S 5.642852 4.360692 2.435875 2.520176 2.987591 18 O 7.008125 5.488860 2.773730 2.889852 3.643796 19 O 5.185352 4.319159 3.614420 3.671821 3.583101 16 17 18 19 16 H 0.000000 17 S 2.946205 0.000000 18 O 3.555614 1.424625 0.000000 19 O 3.577608 1.425032 2.569007 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.641345 -0.717643 -0.681948 2 6 0 0.670814 0.759021 -0.663622 3 6 0 1.798801 1.406382 -0.039709 4 6 0 2.842195 0.682240 0.478559 5 6 0 2.820919 -0.752914 0.448632 6 6 0 1.755855 -1.423695 -0.095034 7 6 0 -0.522306 -1.356146 -1.033314 8 6 0 -0.474033 1.441135 -1.005555 9 1 0 1.803199 2.495503 -0.011654 10 1 0 3.702798 1.175869 0.928009 11 1 0 3.667257 -1.289899 0.875115 12 1 0 1.729020 -2.512671 -0.112235 13 1 0 -1.205935 -0.964529 -1.784392 14 1 0 -1.143370 1.103549 -1.793904 15 1 0 -0.619439 2.488471 -0.775933 16 1 0 -0.664250 -2.418165 -0.871408 17 16 0 -1.803711 -0.002530 0.372158 18 8 0 -3.161619 -0.021422 -0.058290 19 8 0 -1.289809 -0.012069 1.701267 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0088381 0.7084850 0.6624917 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.2872541492 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:\y3c\exercise 3\ult solution\cheletropic ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999643 -0.025546 -0.005032 0.006069 Ang= -3.06 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = 0.563731500961E-02 A.U. after 18 cycles NFock= 17 Conv=0.71D-08 -V/T= 1.0002 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 -0.000928717 0.012694172 0.000109199 2 6 -0.008972308 -0.011679369 0.001282072 3 6 0.017593183 -0.004743135 0.006038222 4 6 -0.011955368 0.012869928 -0.004827811 5 6 -0.011809842 -0.011814590 -0.005282362 6 6 0.016686094 0.004123587 0.005985227 7 6 -0.002877863 -0.000748772 -0.003770931 8 6 -0.000333330 -0.001474818 -0.002496884 9 1 0.000293245 -0.000038109 0.000177863 10 1 -0.000309250 0.000238279 -0.000018368 11 1 -0.000282036 -0.000210254 -0.000097212 12 1 0.000242528 0.000024910 0.000159439 13 1 0.000143878 -0.002327236 -0.001656991 14 1 -0.000714592 0.000835658 0.001370863 15 1 0.001283583 -0.000243615 0.000717901 16 1 -0.000073178 0.000559274 0.001456426 17 16 0.003351265 0.001981051 0.000808752 18 8 0.000357895 0.000146390 -0.000588550 19 8 -0.001695188 -0.000193352 0.000633142 ------------------------------------------------------------------- Cartesian Forces: Max 0.017593183 RMS 0.005598805 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015413561 RMS 0.002485296 Search for a saddle point. Step number 13 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06756 0.00020 0.00479 0.00930 0.01122 Eigenvalues --- 0.01194 0.01263 0.01658 0.01720 0.02228 Eigenvalues --- 0.02299 0.02643 0.02739 0.02872 0.02963 Eigenvalues --- 0.03353 0.03539 0.03568 0.04187 0.04582 Eigenvalues --- 0.04859 0.05143 0.05221 0.06377 0.09776 Eigenvalues --- 0.10248 0.10672 0.10904 0.11408 0.11525 Eigenvalues --- 0.14936 0.15324 0.15985 0.25722 0.25783 Eigenvalues --- 0.26156 0.26283 0.27014 0.27044 0.27666 Eigenvalues --- 0.28120 0.30403 0.37334 0.40012 0.46890 Eigenvalues --- 0.48103 0.49503 0.51851 0.53395 0.54361 Eigenvalues --- 0.70543 Eigenvectors required to have negative eigenvalues: R18 R15 D22 D19 A31 1 -0.64434 -0.54420 -0.21281 -0.20563 0.17326 D12 D9 A29 D14 A23 1 0.15929 0.15258 0.14783 0.08739 0.08715 RFO step: Lambda0=6.505957220D-06 Lambda=-2.90160028D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05170851 RMS(Int)= 0.00202464 Iteration 2 RMS(Cart)= 0.00201892 RMS(Int)= 0.00036768 Iteration 3 RMS(Cart)= 0.00000142 RMS(Int)= 0.00036768 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00036768 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79126 -0.00811 0.00000 -0.02860 -0.02884 2.76242 R2 2.72875 0.00549 0.00000 0.02036 0.02033 2.74907 R3 2.59466 0.00356 0.00000 0.00531 0.00519 2.59985 R4 2.72586 0.00627 0.00000 0.02286 0.02286 2.74872 R5 2.59992 -0.00111 0.00000 0.00063 0.00055 2.60047 R6 2.59220 -0.01541 0.00000 -0.02562 -0.02559 2.56662 R7 2.05884 -0.00003 0.00000 0.00053 0.00053 2.05937 R8 2.71294 0.00535 0.00000 0.01793 0.01796 2.73089 R9 2.05825 -0.00015 0.00000 0.00052 0.00052 2.05877 R10 2.59098 -0.01469 0.00000 -0.02448 -0.02448 2.56650 R11 2.05844 -0.00015 0.00000 0.00041 0.00041 2.05885 R12 2.05875 -0.00003 0.00000 0.00063 0.00063 2.05937 R13 2.05697 0.00012 0.00000 -0.00393 -0.00393 2.05304 R14 2.04776 -0.00032 0.00000 0.00020 0.00020 2.04796 R15 4.41146 0.00112 0.00000 0.05119 0.05145 4.46291 R16 2.05578 -0.00072 0.00000 -0.00179 -0.00179 2.05400 R17 2.04473 -0.00023 0.00000 0.00271 0.00271 2.04744 R18 4.53152 -0.00220 0.00000 -0.04867 -0.04868 4.48284 R19 2.69215 -0.00021 0.00000 0.00413 0.00413 2.69628 R20 2.69292 -0.00013 0.00000 -0.00084 -0.00084 2.69208 A1 2.05826 -0.00066 0.00000 0.00046 0.00058 2.05883 A2 2.07714 -0.00016 0.00000 0.01301 0.01271 2.08986 A3 2.13029 0.00091 0.00000 -0.01258 -0.01240 2.11789 A4 2.05967 -0.00087 0.00000 -0.00020 -0.00027 2.05940 A5 2.06686 0.00199 0.00000 0.02218 0.02184 2.08869 A6 2.13614 -0.00096 0.00000 -0.01673 -0.01663 2.11950 A7 2.11918 0.00000 0.00000 0.00005 0.00002 2.11920 A8 2.05210 0.00035 0.00000 -0.00646 -0.00644 2.04565 A9 2.11171 -0.00035 0.00000 0.00641 0.00642 2.11814 A10 2.10433 0.00082 0.00000 -0.00007 -0.00007 2.10427 A11 2.11492 -0.00077 0.00000 0.00676 0.00676 2.12168 A12 2.06391 -0.00005 0.00000 -0.00669 -0.00669 2.05723 A13 2.10465 0.00082 0.00000 -0.00013 -0.00016 2.10448 A14 2.06364 -0.00007 0.00000 -0.00653 -0.00652 2.05712 A15 2.11487 -0.00075 0.00000 0.00668 0.00669 2.12156 A16 2.11941 -0.00009 0.00000 0.00002 -0.00007 2.11934 A17 2.05253 0.00034 0.00000 -0.00694 -0.00690 2.04564 A18 2.11113 -0.00025 0.00000 0.00689 0.00693 2.11806 A19 2.14307 0.00019 0.00000 0.01744 0.01742 2.16048 A20 2.12767 0.00063 0.00000 -0.01125 -0.01153 2.11614 A21 1.61230 -0.00177 0.00000 -0.00682 -0.00699 1.60530 A22 1.95350 -0.00080 0.00000 0.00088 0.00094 1.95444 A23 1.43243 0.00227 0.00000 0.01498 0.01526 1.44768 A24 1.98934 -0.00029 0.00000 -0.02048 -0.02093 1.96840 A25 2.13913 0.00065 0.00000 0.01740 0.01738 2.15651 A26 2.14001 -0.00042 0.00000 -0.01820 -0.01824 2.12177 A27 1.59094 -0.00076 0.00000 0.00758 0.00781 1.59875 A28 1.95139 -0.00001 0.00000 0.00194 0.00202 1.95341 A29 1.45892 0.00028 0.00000 -0.01631 -0.01641 1.44251 A30 1.96741 0.00012 0.00000 0.00987 0.00992 1.97733 A31 1.26486 -0.00057 0.00000 0.01511 0.01435 1.27921 A32 1.91092 -0.00005 0.00000 -0.03925 -0.03943 1.87149 A33 1.93874 0.00068 0.00000 0.04710 0.04518 1.98392 A34 1.94220 -0.00019 0.00000 -0.07077 -0.07093 1.87126 A35 1.91763 0.00083 0.00000 0.08027 0.07919 1.99682 A36 2.24651 -0.00062 0.00000 -0.01674 -0.01548 2.23104 D1 -0.01899 0.00047 0.00000 0.01579 0.01570 -0.00329 D2 -2.94962 -0.00023 0.00000 -0.00871 -0.00925 -2.95887 D3 2.92691 0.00107 0.00000 0.01927 0.01927 2.94618 D4 -0.00373 0.00037 0.00000 -0.00524 -0.00568 -0.00940 D5 -0.01492 -0.00001 0.00000 -0.01354 -0.01355 -0.02847 D6 -3.14068 0.00002 0.00000 -0.01129 -0.01132 3.13118 D7 -2.95450 -0.00050 0.00000 -0.02022 -0.02020 -2.97469 D8 0.20292 -0.00046 0.00000 -0.01797 -0.01796 0.18496 D9 0.61324 0.00087 0.00000 0.04827 0.04815 0.66140 D10 -2.91987 0.00073 0.00000 0.07096 0.07077 -2.84909 D11 -0.81965 -0.00068 0.00000 0.03566 0.03532 -0.78433 D12 -2.73247 0.00130 0.00000 0.05358 0.05349 -2.67898 D13 0.01760 0.00117 0.00000 0.07626 0.07612 0.09372 D14 2.11782 -0.00025 0.00000 0.04097 0.04067 2.15848 D15 0.04265 -0.00062 0.00000 -0.00940 -0.00933 0.03332 D16 -3.11973 -0.00042 0.00000 -0.00934 -0.00927 -3.12901 D17 2.96438 0.00049 0.00000 0.02122 0.02106 2.98544 D18 -0.19800 0.00068 0.00000 0.02129 0.02112 -0.17688 D19 -0.65530 0.00119 0.00000 0.01135 0.01135 -0.64395 D20 2.85746 0.00044 0.00000 0.00704 0.00707 2.86453 D21 0.79558 0.00100 0.00000 -0.00415 -0.00418 0.79140 D22 2.70701 0.00042 0.00000 -0.01668 -0.01679 2.69023 D23 -0.06341 -0.00032 0.00000 -0.02099 -0.02107 -0.08448 D24 -2.12530 0.00024 0.00000 -0.03219 -0.03231 -2.15761 D25 -0.03228 0.00033 0.00000 0.00016 0.00009 -0.03219 D26 3.11641 0.00027 0.00000 -0.00088 -0.00093 3.11548 D27 3.13081 0.00012 0.00000 0.00024 0.00018 3.13099 D28 -0.00369 0.00006 0.00000 -0.00079 -0.00083 -0.00452 D29 -0.00317 0.00011 0.00000 0.00271 0.00267 -0.00050 D30 -3.13655 -0.00007 0.00000 0.00120 0.00120 -3.13535 D31 3.13153 0.00017 0.00000 0.00376 0.00370 3.13523 D32 -0.00185 -0.00001 0.00000 0.00226 0.00223 0.00038 D33 0.02676 -0.00023 0.00000 0.00442 0.00442 0.03118 D34 -3.13119 -0.00026 0.00000 0.00197 0.00197 -3.12922 D35 -3.12329 -0.00005 0.00000 0.00590 0.00588 -3.11740 D36 0.00195 -0.00008 0.00000 0.00345 0.00343 0.00538 D37 0.90248 0.00000 0.00000 -0.02949 -0.02931 0.87317 D38 2.76954 -0.00035 0.00000 -0.09333 -0.09303 2.67651 D39 -0.93163 -0.00058 0.00000 -0.11160 -0.11241 -1.04404 D40 -1.24048 -0.00035 0.00000 -0.04745 -0.04719 -1.28767 D41 0.62658 -0.00069 0.00000 -0.11130 -0.11091 0.51567 D42 -3.07460 -0.00092 0.00000 -0.12957 -0.13029 3.07830 D43 3.11358 -0.00042 0.00000 -0.05438 -0.05403 3.05955 D44 -1.30255 -0.00077 0.00000 -0.11822 -0.11775 -1.42029 D45 1.27947 -0.00100 0.00000 -0.13649 -0.13713 1.14234 D46 -0.90545 -0.00023 0.00000 0.02955 0.02916 -0.87629 D47 -2.73144 -0.00003 0.00000 0.05183 0.05151 -2.67993 D48 0.95637 0.00017 0.00000 0.06719 0.06819 1.02456 D49 1.23515 0.00051 0.00000 0.04695 0.04650 1.28165 D50 -0.59084 0.00070 0.00000 0.06924 0.06885 -0.52199 D51 3.09697 0.00090 0.00000 0.08460 0.08553 -3.10068 D52 -3.11089 0.00062 0.00000 0.04284 0.04232 -3.06857 D53 1.34631 0.00081 0.00000 0.06513 0.06467 1.41098 D54 -1.24906 0.00101 0.00000 0.08049 0.08135 -1.16771 Item Value Threshold Converged? Maximum Force 0.015414 0.000450 NO RMS Force 0.002485 0.000300 NO Maximum Displacement 0.307074 0.001800 NO RMS Displacement 0.051792 0.001200 NO Predicted change in Energy=-1.701465D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.800151 -0.715469 -0.465718 2 6 0 0.817375 0.745591 -0.422102 3 6 0 2.001075 1.398730 0.114564 4 6 0 3.078490 0.682840 0.528533 5 6 0 3.062603 -0.761489 0.483234 6 6 0 1.969970 -1.426428 0.026574 7 6 0 -0.373895 -1.376123 -0.744869 8 6 0 -0.339164 1.448278 -0.671756 9 1 0 1.995322 2.487835 0.152230 10 1 0 3.975495 1.170630 0.908467 11 1 0 3.948359 -1.291651 0.831615 12 1 0 1.939945 -2.515402 -0.002419 13 1 0 -1.106806 -1.026779 -1.466749 14 1 0 -1.077813 1.146938 -1.410000 15 1 0 -0.435768 2.494319 -0.406518 16 1 0 -0.491105 -2.431007 -0.525875 17 16 0 -1.597193 0.005286 0.729155 18 8 0 -2.945083 0.032638 0.261994 19 8 0 -1.140782 -0.051459 2.077455 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461812 0.000000 3 C 2.499757 1.454561 0.000000 4 C 2.852128 2.453628 1.358194 0.000000 5 C 2.453837 2.851661 2.435016 1.445127 0.000000 6 C 1.454748 2.499490 2.826699 2.435117 1.358135 7 C 1.375781 2.454582 3.752189 4.216616 3.700747 8 C 2.454036 1.376109 2.469306 3.702290 4.217711 9 H 3.474400 2.180100 1.089771 2.138425 3.436096 10 H 3.940630 3.453230 2.140244 1.089452 2.178825 11 H 3.453443 3.940206 3.397679 2.178794 1.089497 12 H 2.180260 3.474244 3.916357 3.436125 2.138325 13 H 2.176111 2.816922 4.247655 4.941726 4.610508 14 H 2.808376 2.174571 3.444887 4.609572 4.936545 15 H 3.440020 2.151432 2.722140 4.062731 4.861125 16 H 2.148029 3.437100 4.613893 4.852817 4.053941 17 S 2.773890 2.775533 3.907294 4.728779 4.728861 18 O 3.887931 3.890035 5.133461 6.064424 6.063982 19 O 3.267393 3.273752 3.978348 4.554187 4.551278 6 7 8 9 10 6 C 0.000000 7 C 2.468068 0.000000 8 C 3.752825 2.825560 0.000000 9 H 3.916362 4.620406 2.685043 0.000000 10 H 3.397731 5.304400 4.603311 2.495598 0.000000 11 H 2.140158 4.601556 5.305674 4.308182 2.463629 12 H 1.089774 2.683849 4.620942 5.005933 4.308133 13 H 3.443295 1.086421 2.710571 4.959516 6.024951 14 H 4.239686 2.702543 1.086928 3.699017 5.559836 15 H 4.620325 3.885695 1.083460 2.494482 4.789632 16 H 2.715008 1.083732 3.884999 5.553121 5.914359 17 S 3.907439 2.361672 2.372217 4.404777 5.696055 18 O 5.132450 3.099901 3.109138 5.517938 7.043249 19 O 3.971578 3.210664 3.232640 4.470979 5.388537 11 12 13 14 15 11 H 0.000000 12 H 2.495377 0.000000 13 H 5.559435 3.693636 0.000000 14 H 6.019465 4.949837 2.174651 0.000000 15 H 5.923437 5.559192 3.737982 1.798508 0.000000 16 H 4.780141 2.488199 1.798940 3.731969 4.927082 17 S 5.696112 4.404590 2.475405 2.479739 2.972196 18 O 7.042566 5.515969 2.736819 2.742977 3.578189 19 O 5.384194 4.459571 3.676110 3.688152 3.626038 16 17 18 19 16 H 0.000000 17 S 2.955343 0.000000 18 O 3.565430 1.426812 0.000000 19 O 3.586315 1.424586 2.560952 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.662361 -0.724438 -0.652958 2 6 0 0.664992 0.737324 -0.641209 3 6 0 1.805761 1.413251 -0.043280 4 6 0 2.859470 0.716841 0.456124 5 6 0 2.858148 -0.728219 0.442406 6 6 0 1.803107 -1.413326 -0.069499 7 6 0 -0.485568 -1.402136 -0.993187 8 6 0 -0.478316 1.423391 -0.981556 9 1 0 1.788834 2.502817 -0.030594 10 1 0 3.725749 1.221314 0.882707 11 1 0 3.723419 -1.242206 0.859692 12 1 0 1.783764 -2.502909 -0.075870 13 1 0 -1.172434 -1.075663 -1.769036 14 1 0 -1.164625 1.098953 -1.759458 15 1 0 -0.600446 2.474038 -0.746801 16 1 0 -0.608410 -2.453024 -0.758620 17 16 0 -1.813743 -0.000360 0.366398 18 8 0 -3.128342 0.003982 -0.188223 19 8 0 -1.446119 -0.023192 1.742543 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0058237 0.6981855 0.6521880 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.5004470322 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:\y3c\exercise 3\ult solution\cheletropic ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999960 0.005605 0.006272 -0.002961 Ang= 1.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = 0.407603989339E-02 A.U. after 16 cycles NFock= 15 Conv=0.77D-08 -V/T= 1.0001 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001292440 0.001864923 0.001120537 2 6 -0.002261203 -0.001290212 0.000167256 3 6 0.003373879 -0.001006954 0.000684038 4 6 -0.002377144 0.002582208 -0.000863662 5 6 -0.002339543 -0.002436075 -0.000954123 6 6 0.003211333 0.000937811 0.000938954 7 6 -0.000338497 0.001182981 -0.000028576 8 6 0.000237807 -0.001916542 -0.000236543 9 1 0.000084122 0.000016009 0.000050777 10 1 -0.000094025 0.000094855 0.000048820 11 1 -0.000078499 -0.000089237 -0.000008718 12 1 0.000113108 -0.000022094 -0.000009302 13 1 0.000002297 -0.000375746 -0.000045451 14 1 0.000028179 0.000576656 0.000190420 15 1 0.000245531 -0.000223431 0.000256213 16 1 0.000105651 -0.000046425 -0.000180735 17 16 0.000216455 -0.000076534 -0.000340623 18 8 0.000571305 0.000066716 -0.000367070 19 8 0.000591686 0.000161091 -0.000422210 ------------------------------------------------------------------- Cartesian Forces: Max 0.003373879 RMS 0.001114597 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003022298 RMS 0.000536821 Search for a saddle point. Step number 14 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 12 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06601 0.00288 0.00660 0.00677 0.01074 Eigenvalues --- 0.01151 0.01251 0.01638 0.01726 0.02229 Eigenvalues --- 0.02289 0.02644 0.02737 0.02866 0.02961 Eigenvalues --- 0.03360 0.03523 0.03569 0.04193 0.04565 Eigenvalues --- 0.04783 0.05140 0.05232 0.06300 0.09941 Eigenvalues --- 0.10408 0.10639 0.10904 0.11431 0.11539 Eigenvalues --- 0.14962 0.15331 0.16061 0.25722 0.25784 Eigenvalues --- 0.26162 0.26311 0.27028 0.27051 0.27685 Eigenvalues --- 0.28120 0.31724 0.37507 0.40314 0.47183 Eigenvalues --- 0.48103 0.49516 0.51910 0.53420 0.54364 Eigenvalues --- 0.71303 Eigenvectors required to have negative eigenvalues: R18 R15 D22 D19 A31 1 0.64210 0.53666 0.21657 0.20707 -0.17565 D12 D9 A29 D14 D11 1 -0.16299 -0.16028 -0.14473 -0.09068 -0.08797 RFO step: Lambda0=1.030297878D-05 Lambda=-2.13287759D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02545936 RMS(Int)= 0.00026322 Iteration 2 RMS(Cart)= 0.00032622 RMS(Int)= 0.00007804 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00007804 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76242 -0.00156 0.00000 -0.00739 -0.00737 2.75506 R2 2.74907 0.00095 0.00000 0.00747 0.00747 2.75654 R3 2.59985 -0.00026 0.00000 -0.00237 -0.00233 2.59752 R4 2.74872 0.00099 0.00000 0.00969 0.00967 2.75840 R5 2.60047 -0.00137 0.00000 -0.00346 -0.00345 2.59702 R6 2.56662 -0.00302 0.00000 -0.01006 -0.01005 2.55656 R7 2.05937 0.00002 0.00000 0.00043 0.00043 2.05980 R8 2.73089 0.00116 0.00000 0.00798 0.00801 2.73890 R9 2.05877 -0.00002 0.00000 0.00014 0.00014 2.05890 R10 2.56650 -0.00292 0.00000 -0.01022 -0.01020 2.55630 R11 2.05885 -0.00002 0.00000 0.00009 0.00009 2.05894 R12 2.05937 0.00002 0.00000 0.00040 0.00040 2.05978 R13 2.05304 -0.00009 0.00000 0.00133 0.00133 2.05436 R14 2.04796 0.00000 0.00000 0.00202 0.00202 2.04998 R15 4.46291 -0.00101 0.00000 -0.04620 -0.04626 4.41665 R16 2.05400 -0.00031 0.00000 -0.00408 -0.00408 2.04991 R17 2.04744 -0.00017 0.00000 0.00119 0.00119 2.04863 R18 4.48284 -0.00124 0.00000 0.04195 0.04195 4.52479 R19 2.69628 -0.00042 0.00000 -0.00119 -0.00119 2.69510 R20 2.69208 -0.00022 0.00000 -0.00124 -0.00124 2.69084 A1 2.05883 -0.00013 0.00000 0.00180 0.00178 2.06062 A2 2.08986 0.00009 0.00000 -0.00011 -0.00036 2.08950 A3 2.11789 0.00009 0.00000 0.00143 0.00156 2.11945 A4 2.05940 -0.00013 0.00000 -0.00282 -0.00280 2.05660 A5 2.08869 0.00032 0.00000 0.00721 0.00695 2.09565 A6 2.11950 -0.00015 0.00000 -0.00718 -0.00707 2.11244 A7 2.11920 0.00001 0.00000 0.00127 0.00121 2.12041 A8 2.04565 0.00010 0.00000 -0.00184 -0.00182 2.04383 A9 2.11814 -0.00011 0.00000 0.00065 0.00067 2.11881 A10 2.10427 0.00014 0.00000 0.00043 0.00043 2.10469 A11 2.12168 -0.00019 0.00000 0.00067 0.00067 2.12235 A12 2.05723 0.00005 0.00000 -0.00111 -0.00111 2.05612 A13 2.10448 0.00012 0.00000 -0.00021 -0.00020 2.10428 A14 2.05712 0.00006 0.00000 -0.00068 -0.00069 2.05643 A15 2.12156 -0.00018 0.00000 0.00091 0.00090 2.12246 A16 2.11934 0.00000 0.00000 -0.00009 -0.00012 2.11922 A17 2.04564 0.00011 0.00000 -0.00080 -0.00079 2.04485 A18 2.11806 -0.00011 0.00000 0.00084 0.00086 2.11891 A19 2.16048 0.00017 0.00000 0.00593 0.00575 2.16624 A20 2.11614 0.00001 0.00000 -0.00145 -0.00145 2.11469 A21 1.60530 -0.00056 0.00000 -0.00031 -0.00037 1.60493 A22 1.95444 -0.00019 0.00000 -0.01384 -0.01402 1.94042 A23 1.44768 0.00044 0.00000 0.01588 0.01583 1.46351 A24 1.96840 0.00025 0.00000 0.01381 0.01385 1.98225 A25 2.15651 0.00039 0.00000 0.01916 0.01894 2.17545 A26 2.12177 -0.00024 0.00000 -0.01273 -0.01265 2.10912 A27 1.59875 -0.00030 0.00000 -0.00514 -0.00529 1.59346 A28 1.95341 -0.00011 0.00000 0.00055 0.00049 1.95389 A29 1.44251 0.00030 0.00000 -0.01555 -0.01520 1.42732 A30 1.97733 0.00004 0.00000 0.00625 0.00620 1.98353 A31 1.27921 -0.00003 0.00000 0.00214 0.00198 1.28119 A32 1.87149 -0.00011 0.00000 -0.00648 -0.00640 1.86510 A33 1.98392 -0.00023 0.00000 -0.00402 -0.00403 1.97988 A34 1.87126 -0.00015 0.00000 -0.00155 -0.00144 1.86982 A35 1.99682 -0.00033 0.00000 -0.00610 -0.00615 1.99067 A36 2.23104 0.00055 0.00000 0.01101 0.01099 2.24202 D1 -0.00329 0.00000 0.00000 0.01042 0.01044 0.00715 D2 -2.95887 -0.00017 0.00000 0.02768 0.02775 -2.93112 D3 2.94618 0.00030 0.00000 0.02846 0.02853 2.97471 D4 -0.00940 0.00013 0.00000 0.04571 0.04583 0.03643 D5 -0.02847 0.00015 0.00000 -0.00009 -0.00011 -0.02858 D6 3.13118 0.00012 0.00000 0.00321 0.00320 3.13439 D7 -2.97469 -0.00016 0.00000 -0.01825 -0.01830 -2.99299 D8 0.18496 -0.00019 0.00000 -0.01495 -0.01499 0.16997 D9 0.66140 -0.00015 0.00000 -0.01878 -0.01881 0.64259 D10 -2.84909 -0.00022 0.00000 -0.05358 -0.05358 -2.90267 D11 -0.78433 -0.00031 0.00000 -0.03740 -0.03740 -0.82172 D12 -2.67898 0.00013 0.00000 -0.00009 -0.00008 -2.67906 D13 0.09372 0.00006 0.00000 -0.03489 -0.03485 0.05887 D14 2.15848 -0.00002 0.00000 -0.01871 -0.01867 2.13981 D15 0.03332 -0.00015 0.00000 -0.01329 -0.01332 0.01999 D16 -3.12901 -0.00006 0.00000 -0.00948 -0.00950 -3.13851 D17 2.98544 0.00007 0.00000 -0.02925 -0.02923 2.95622 D18 -0.17688 0.00016 0.00000 -0.02543 -0.02540 -0.20228 D19 -0.64395 0.00005 0.00000 -0.01641 -0.01627 -0.66022 D20 2.86453 -0.00005 0.00000 -0.04041 -0.04039 2.82414 D21 0.79140 0.00019 0.00000 -0.03971 -0.03968 0.75172 D22 2.69023 -0.00012 0.00000 0.00091 0.00107 2.69129 D23 -0.08448 -0.00023 0.00000 -0.02309 -0.02305 -0.10753 D24 -2.15761 0.00002 0.00000 -0.02239 -0.02234 -2.17995 D25 -0.03219 0.00015 0.00000 0.00553 0.00556 -0.02664 D26 3.11548 0.00011 0.00000 0.00691 0.00692 3.12240 D27 3.13099 0.00006 0.00000 0.00159 0.00160 3.13259 D28 -0.00452 0.00002 0.00000 0.00297 0.00297 -0.00156 D29 -0.00050 -0.00001 0.00000 0.00535 0.00536 0.00486 D30 -3.13535 -0.00006 0.00000 0.00205 0.00204 -3.13331 D31 3.13523 0.00003 0.00000 0.00403 0.00405 3.13928 D32 0.00038 -0.00003 0.00000 0.00073 0.00073 0.00111 D33 0.03118 -0.00014 0.00000 -0.00798 -0.00800 0.02318 D34 -3.12922 -0.00011 0.00000 -0.01143 -0.01146 -3.14068 D35 -3.11740 -0.00008 0.00000 -0.00456 -0.00456 -3.12196 D36 0.00538 -0.00005 0.00000 -0.00801 -0.00802 -0.00265 D37 0.87317 0.00008 0.00000 0.00601 0.00585 0.87902 D38 2.67651 -0.00006 0.00000 0.00639 0.00629 2.68280 D39 -1.04404 0.00042 0.00000 0.01133 0.01127 -1.03277 D40 -1.28767 -0.00014 0.00000 0.00064 0.00059 -1.28709 D41 0.51567 -0.00028 0.00000 0.00103 0.00103 0.51669 D42 3.07830 0.00020 0.00000 0.00596 0.00601 3.08431 D43 3.05955 -0.00013 0.00000 0.00888 0.00877 3.06833 D44 -1.42029 -0.00027 0.00000 0.00926 0.00921 -1.41108 D45 1.14234 0.00022 0.00000 0.01420 0.01419 1.15654 D46 -0.87629 -0.00021 0.00000 0.01156 0.01161 -0.86468 D47 -2.67993 -0.00013 0.00000 0.01762 0.01764 -2.66229 D48 1.02456 -0.00042 0.00000 0.00890 0.00888 1.03344 D49 1.28165 0.00020 0.00000 0.03242 0.03249 1.31414 D50 -0.52199 0.00029 0.00000 0.03848 0.03853 -0.48346 D51 -3.10068 0.00000 0.00000 0.02975 0.02976 -3.07092 D52 -3.06857 0.00021 0.00000 0.02678 0.02686 -3.04171 D53 1.41098 0.00029 0.00000 0.03284 0.03289 1.44387 D54 -1.16771 0.00000 0.00000 0.02411 0.02413 -1.14359 Item Value Threshold Converged? Maximum Force 0.003022 0.000450 NO RMS Force 0.000537 0.000300 NO Maximum Displacement 0.101524 0.001800 NO RMS Displacement 0.025490 0.001200 NO Predicted change in Energy=-1.052111D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.792585 -0.708959 -0.455172 2 6 0 0.817514 0.748596 -0.434530 3 6 0 2.014313 1.402480 0.085830 4 6 0 3.079886 0.688020 0.515215 5 6 0 3.050500 -0.760978 0.501013 6 6 0 1.959003 -1.422544 0.052835 7 6 0 -0.378377 -1.366381 -0.748479 8 6 0 -0.335244 1.460376 -0.665124 9 1 0 2.018988 2.492394 0.098506 10 1 0 3.980900 1.174483 0.887496 11 1 0 3.930357 -1.291082 0.864268 12 1 0 1.921834 -2.511780 0.036895 13 1 0 -1.105714 -1.020058 -1.478463 14 1 0 -1.098059 1.182519 -1.384589 15 1 0 -0.413304 2.501581 -0.373497 16 1 0 -0.488011 -2.429000 -0.559743 17 16 0 -1.595359 -0.024306 0.728091 18 8 0 -2.940737 -0.003671 0.255298 19 8 0 -1.129899 -0.094411 2.071968 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.457914 0.000000 3 C 2.498696 1.459681 0.000000 4 C 2.850430 2.454387 1.352875 0.000000 5 C 2.452586 2.853118 2.434463 1.449365 0.000000 6 C 1.458700 2.500874 2.825758 2.434061 1.352738 7 C 1.374548 2.449866 3.753349 4.216286 3.699316 8 C 2.453996 1.374284 2.467327 3.694977 4.213972 9 H 3.472649 2.183690 1.089998 2.134225 3.436635 10 H 3.938968 3.454873 2.135911 1.089526 2.181976 11 H 3.453318 3.941694 3.395948 2.182196 1.089547 12 H 2.183460 3.474451 3.915658 3.436363 2.134151 13 H 2.178863 2.813669 4.248561 4.940802 4.610809 14 H 2.831261 2.181816 3.449257 4.616169 4.954112 15 H 3.430511 2.142800 2.704132 4.034996 4.838078 16 H 2.146951 3.437613 4.621539 4.858110 4.053216 17 S 2.751570 2.787654 3.934203 4.733988 4.709380 18 O 3.865215 3.894382 5.153494 6.065797 6.043907 19 O 3.234200 3.284145 4.008927 4.556092 4.515302 6 7 8 9 10 6 C 0.000000 7 C 2.471558 0.000000 8 C 3.753700 2.828315 0.000000 9 H 3.915664 4.621135 2.681530 0.000000 10 H 3.395479 5.304310 4.595810 2.491685 0.000000 11 H 2.135871 4.601284 5.301407 4.307483 2.466192 12 H 1.089986 2.686954 4.622257 5.005496 4.307181 13 H 3.449544 1.087122 2.721709 4.958621 6.023904 14 H 4.265931 2.723870 1.084768 3.692063 5.564015 15 H 4.605253 3.886253 1.084088 2.477684 4.760286 16 H 2.715894 1.084804 3.893801 5.562235 5.920368 17 S 3.878727 2.337193 2.394414 4.449007 5.705889 18 O 5.105060 3.070869 3.127172 5.554620 7.049595 19 O 3.922009 3.183962 3.246616 4.527869 5.397531 11 12 13 14 15 11 H 0.000000 12 H 2.491749 0.000000 13 H 5.560922 3.699674 0.000000 14 H 6.038297 4.978777 2.204590 0.000000 15 H 5.897774 5.545726 3.755306 1.797532 0.000000 16 H 4.779607 2.483986 1.791848 3.754410 4.934662 17 S 5.670697 4.363018 2.469849 2.483374 2.998475 18 O 7.017137 5.475665 2.721448 2.737104 3.613805 19 O 5.338235 4.392980 3.669192 3.685017 3.637716 16 17 18 19 16 H 0.000000 17 S 2.944025 0.000000 18 O 3.544344 1.426184 0.000000 19 O 3.576063 1.423929 2.566643 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.643668 -0.687434 -0.674683 2 6 0 0.673574 0.769145 -0.619955 3 6 0 1.837530 1.404504 -0.009878 4 6 0 2.870381 0.674632 0.470513 5 6 0 2.835653 -0.773508 0.422117 6 6 0 1.772140 -1.418743 -0.109401 7 6 0 -0.509020 -1.331475 -1.056657 8 6 0 -0.458992 1.492468 -0.907627 9 1 0 1.846131 2.493831 0.027404 10 1 0 3.747887 1.147578 0.910252 11 1 0 3.688196 -1.316545 0.828803 12 1 0 1.731323 -2.507132 -0.151995 13 1 0 -1.186733 -0.964982 -1.823615 14 1 0 -1.175500 1.234916 -1.680287 15 1 0 -0.550984 2.527436 -0.598394 16 1 0 -0.635111 -2.397339 -0.899068 17 16 0 -1.811972 -0.015216 0.368913 18 8 0 -3.124303 0.023580 -0.188118 19 8 0 -1.433606 -0.117560 1.737832 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0054430 0.7004673 0.6536011 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.6546300724 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:\y3c\exercise 3\ult solution\cheletropic ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999719 -0.023366 -0.000697 0.004011 Ang= -2.72 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = 0.416132794032E-02 A.U. after 16 cycles NFock= 15 Conv=0.95D-08 -V/T= 1.0001 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001389694 -0.000708707 -0.001270980 2 6 -0.000366067 0.001293825 0.003242937 3 6 -0.001979620 0.000771763 -0.001157429 4 6 0.001421568 -0.001622577 0.000815872 5 6 0.001878109 0.001782221 0.000647641 6 6 -0.002438345 -0.000728078 -0.001630283 7 6 -0.000292081 -0.001475994 -0.001515363 8 6 0.000062092 -0.000797108 0.000461003 9 1 -0.000127740 0.000007311 -0.000075599 10 1 0.000140543 -0.000151072 -0.000008468 11 1 0.000121291 0.000157716 0.000061962 12 1 -0.000297681 -0.000007787 0.000134827 13 1 0.000281941 0.000294020 -0.000035322 14 1 0.000156550 -0.000245543 -0.000007516 15 1 -0.000107277 0.000222812 -0.000684085 16 1 -0.000270561 0.000339946 0.001144801 17 16 0.000121071 0.000818434 -0.000195173 18 8 0.000182821 0.000029128 0.000061313 19 8 0.000123690 0.000019691 0.000009861 ------------------------------------------------------------------- Cartesian Forces: Max 0.003242937 RMS 0.000959599 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002425418 RMS 0.000414450 Search for a saddle point. Step number 15 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 12 13 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06510 0.00427 0.00625 0.00968 0.01071 Eigenvalues --- 0.01153 0.01251 0.01653 0.01958 0.02274 Eigenvalues --- 0.02364 0.02648 0.02744 0.02957 0.02985 Eigenvalues --- 0.03383 0.03521 0.03598 0.04200 0.04595 Eigenvalues --- 0.04760 0.05132 0.05243 0.06275 0.09965 Eigenvalues --- 0.10405 0.10617 0.10905 0.11430 0.11541 Eigenvalues --- 0.14959 0.15328 0.16070 0.25722 0.25784 Eigenvalues --- 0.26164 0.26313 0.27030 0.27052 0.27685 Eigenvalues --- 0.28120 0.31830 0.37502 0.40327 0.47296 Eigenvalues --- 0.48103 0.49517 0.51914 0.53422 0.54371 Eigenvalues --- 0.71377 Eigenvectors required to have negative eigenvalues: R18 R15 D22 D19 A31 1 0.62660 0.55434 0.21652 0.21540 -0.17780 D12 D9 A29 A23 D14 1 -0.16512 -0.15770 -0.13880 -0.08818 -0.08665 RFO step: Lambda0=6.193101973D-06 Lambda=-2.88370680D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02004347 RMS(Int)= 0.00015205 Iteration 2 RMS(Cart)= 0.00019330 RMS(Int)= 0.00004808 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00004808 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75506 0.00080 0.00000 0.00232 0.00234 2.75740 R2 2.75654 -0.00106 0.00000 -0.00272 -0.00273 2.75382 R3 2.59752 0.00040 0.00000 0.00065 0.00070 2.59822 R4 2.75840 -0.00071 0.00000 -0.00400 -0.00400 2.75439 R5 2.59702 -0.00040 0.00000 -0.00073 -0.00074 2.59628 R6 2.55656 0.00200 0.00000 0.00374 0.00374 2.56031 R7 2.05980 0.00001 0.00000 -0.00014 -0.00014 2.05966 R8 2.73890 -0.00078 0.00000 -0.00266 -0.00265 2.73625 R9 2.05890 0.00005 0.00000 -0.00001 -0.00001 2.05890 R10 2.55630 0.00243 0.00000 0.00420 0.00421 2.56051 R11 2.05894 0.00004 0.00000 -0.00003 -0.00003 2.05891 R12 2.05978 0.00002 0.00000 -0.00011 -0.00011 2.05967 R13 2.05436 -0.00007 0.00000 -0.00194 -0.00194 2.05242 R14 2.04998 -0.00011 0.00000 -0.00146 -0.00146 2.04852 R15 4.41665 0.00043 0.00000 0.04531 0.04528 4.46193 R16 2.04991 -0.00004 0.00000 0.00197 0.00197 2.05188 R17 2.04863 0.00004 0.00000 -0.00033 -0.00033 2.04829 R18 4.52479 -0.00083 0.00000 -0.03302 -0.03303 4.49176 R19 2.69510 -0.00019 0.00000 -0.00033 -0.00033 2.69476 R20 2.69084 0.00005 0.00000 0.00017 0.00017 2.69101 A1 2.06062 0.00013 0.00000 -0.00134 -0.00134 2.05927 A2 2.08950 -0.00001 0.00000 0.00061 0.00049 2.08999 A3 2.11945 -0.00016 0.00000 -0.00110 -0.00104 2.11841 A4 2.05660 0.00024 0.00000 0.00224 0.00225 2.05885 A5 2.09565 -0.00009 0.00000 -0.00439 -0.00460 2.09104 A6 2.11244 -0.00006 0.00000 0.00544 0.00549 2.11793 A7 2.12041 -0.00006 0.00000 -0.00099 -0.00101 2.11940 A8 2.04383 -0.00012 0.00000 0.00050 0.00051 2.04434 A9 2.11881 0.00018 0.00000 0.00047 0.00048 2.11929 A10 2.10469 -0.00016 0.00000 -0.00023 -0.00023 2.10446 A11 2.12235 0.00028 0.00000 0.00037 0.00037 2.12272 A12 2.05612 -0.00012 0.00000 -0.00013 -0.00013 2.05599 A13 2.10428 -0.00011 0.00000 0.00021 0.00022 2.10450 A14 2.05643 -0.00015 0.00000 -0.00040 -0.00040 2.05603 A15 2.12246 0.00027 0.00000 0.00019 0.00018 2.12264 A16 2.11922 -0.00005 0.00000 0.00007 0.00006 2.11928 A17 2.04485 -0.00020 0.00000 -0.00035 -0.00034 2.04450 A18 2.11891 0.00025 0.00000 0.00033 0.00034 2.11925 A19 2.16624 -0.00017 0.00000 -0.00119 -0.00135 2.16489 A20 2.11469 0.00015 0.00000 0.00038 0.00030 2.11499 A21 1.60493 -0.00029 0.00000 -0.00422 -0.00426 1.60067 A22 1.94042 0.00025 0.00000 0.01058 0.01045 1.95087 A23 1.46351 -0.00006 0.00000 -0.01210 -0.01212 1.45139 A24 1.98225 -0.00031 0.00000 -0.01026 -0.01025 1.97200 A25 2.17545 -0.00003 0.00000 -0.00876 -0.00887 2.16658 A26 2.10912 0.00000 0.00000 0.00679 0.00686 2.11599 A27 1.59346 0.00002 0.00000 0.00174 0.00160 1.59506 A28 1.95389 -0.00005 0.00000 -0.00181 -0.00184 1.95205 A29 1.42732 0.00008 0.00000 0.01070 0.01086 1.43817 A30 1.98353 0.00015 0.00000 -0.00358 -0.00357 1.97996 A31 1.28119 0.00023 0.00000 -0.00385 -0.00396 1.27722 A32 1.86510 -0.00028 0.00000 0.00223 0.00229 1.86739 A33 1.97988 0.00017 0.00000 0.00117 0.00115 1.98104 A34 1.86982 -0.00005 0.00000 -0.00076 -0.00070 1.86913 A35 1.99067 -0.00011 0.00000 0.00031 0.00031 1.99098 A36 2.24202 0.00009 0.00000 -0.00049 -0.00051 2.24151 D1 0.00715 0.00023 0.00000 -0.00615 -0.00613 0.00102 D2 -2.93112 -0.00022 0.00000 -0.02461 -0.02456 -2.95568 D3 2.97471 -0.00004 0.00000 -0.01785 -0.01781 2.95690 D4 0.03643 -0.00049 0.00000 -0.03631 -0.03623 0.00020 D5 -0.02858 -0.00015 0.00000 0.00158 0.00157 -0.02701 D6 3.13439 -0.00024 0.00000 -0.00134 -0.00134 3.13304 D7 -2.99299 0.00012 0.00000 0.01331 0.01329 -2.97970 D8 0.16997 0.00002 0.00000 0.01039 0.01037 0.18034 D9 0.64259 0.00019 0.00000 0.00882 0.00880 0.65139 D10 -2.90267 0.00098 0.00000 0.04173 0.04173 -2.86093 D11 -0.82172 0.00045 0.00000 0.02626 0.02627 -0.79546 D12 -2.67906 -0.00007 0.00000 -0.00330 -0.00331 -2.68237 D13 0.05887 0.00073 0.00000 0.02960 0.02963 0.08850 D14 2.13981 0.00020 0.00000 0.01414 0.01416 2.15397 D15 0.01999 -0.00021 0.00000 0.00558 0.00556 0.02555 D16 -3.13851 -0.00019 0.00000 0.00434 0.00433 -3.13418 D17 2.95622 0.00024 0.00000 0.02302 0.02304 2.97926 D18 -0.20228 0.00026 0.00000 0.02179 0.02181 -0.18047 D19 -0.66022 0.00035 0.00000 0.02152 0.02158 -0.63864 D20 2.82414 0.00065 0.00000 0.03580 0.03580 2.85994 D21 0.75172 0.00046 0.00000 0.03654 0.03658 0.78831 D22 2.69129 -0.00015 0.00000 0.00288 0.00295 2.69424 D23 -0.10753 0.00015 0.00000 0.01716 0.01717 -0.09036 D24 -2.17995 -0.00004 0.00000 0.01790 0.01796 -2.16199 D25 -0.02664 0.00009 0.00000 -0.00025 -0.00024 -0.02688 D26 3.12240 0.00003 0.00000 -0.00229 -0.00228 3.12012 D27 3.13259 0.00008 0.00000 0.00104 0.00105 3.13363 D28 -0.00156 0.00002 0.00000 -0.00100 -0.00099 -0.00255 D29 0.00486 0.00001 0.00000 -0.00461 -0.00461 0.00026 D30 -3.13331 0.00003 0.00000 -0.00316 -0.00317 -3.13648 D31 3.13928 0.00007 0.00000 -0.00265 -0.00264 3.13664 D32 0.00111 0.00009 0.00000 -0.00120 -0.00120 -0.00009 D33 0.02318 0.00002 0.00000 0.00387 0.00386 0.02704 D34 -3.14068 0.00012 0.00000 0.00690 0.00689 -3.13380 D35 -3.12196 0.00000 0.00000 0.00236 0.00236 -3.11960 D36 -0.00265 0.00009 0.00000 0.00539 0.00539 0.00274 D37 0.87902 -0.00004 0.00000 -0.00108 -0.00115 0.87787 D38 2.68280 0.00003 0.00000 -0.00335 -0.00340 2.67940 D39 -1.03277 0.00002 0.00000 0.00013 0.00011 -1.03266 D40 -1.28709 0.00009 0.00000 -0.00072 -0.00075 -1.28783 D41 0.51669 0.00016 0.00000 -0.00298 -0.00300 0.51369 D42 3.08431 0.00016 0.00000 0.00049 0.00051 3.08482 D43 3.06833 -0.00014 0.00000 -0.00663 -0.00667 3.06166 D44 -1.41108 -0.00007 0.00000 -0.00890 -0.00892 -1.41999 D45 1.15654 -0.00008 0.00000 -0.00542 -0.00541 1.15113 D46 -0.86468 -0.00033 0.00000 -0.01307 -0.01300 -0.87769 D47 -2.66229 -0.00010 0.00000 -0.01469 -0.01465 -2.67694 D48 1.03344 -0.00005 0.00000 -0.01325 -0.01324 1.02019 D49 1.31414 -0.00037 0.00000 -0.02300 -0.02295 1.29119 D50 -0.48346 -0.00014 0.00000 -0.02462 -0.02460 -0.50806 D51 -3.07092 -0.00009 0.00000 -0.02318 -0.02319 -3.09411 D52 -3.04171 -0.00040 0.00000 -0.02058 -0.02052 -3.06223 D53 1.44387 -0.00016 0.00000 -0.02220 -0.02217 1.42170 D54 -1.14359 -0.00011 0.00000 -0.02076 -0.02076 -1.16435 Item Value Threshold Converged? Maximum Force 0.002425 0.000450 NO RMS Force 0.000414 0.000300 NO Maximum Displacement 0.075567 0.001800 NO RMS Displacement 0.020062 0.001200 NO Predicted change in Energy=-1.438132D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.797097 -0.713869 -0.463986 2 6 0 0.814933 0.744630 -0.424192 3 6 0 2.003254 1.399330 0.108490 4 6 0 3.075301 0.685036 0.528175 5 6 0 3.057042 -0.762291 0.489345 6 6 0 1.967664 -1.425896 0.032390 7 6 0 -0.374383 -1.374243 -0.750233 8 6 0 -0.338343 1.448769 -0.672617 9 1 0 1.999223 2.488834 0.138495 10 1 0 3.972756 1.171864 0.908476 11 1 0 3.941703 -1.291317 0.842308 12 1 0 1.936288 -2.514999 0.003831 13 1 0 -1.108251 -1.025709 -1.471040 14 1 0 -1.086771 1.154438 -1.402143 15 1 0 -0.427325 2.494861 -0.403104 16 1 0 -0.488892 -2.431268 -0.538790 17 16 0 -1.594185 0.000124 0.732412 18 8 0 -2.940918 0.025866 0.264284 19 8 0 -1.125015 -0.056881 2.075715 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459151 0.000000 3 C 2.499630 1.457562 0.000000 4 C 2.851584 2.453531 1.354857 0.000000 5 C 2.453271 2.851739 2.434774 1.447962 0.000000 6 C 1.457258 2.499688 2.826475 2.434892 1.354964 7 C 1.374917 2.451612 3.752768 4.216074 3.699422 8 C 2.451480 1.373890 2.468936 3.698399 4.215161 9 H 3.473528 2.182064 1.089925 2.136231 3.436843 10 H 3.940108 3.454037 2.137910 1.089521 2.180632 11 H 3.453752 3.940278 3.396418 2.180666 1.089531 12 H 2.181898 3.473589 3.916300 3.436933 2.136305 13 H 2.177556 2.815782 4.249375 4.942228 4.611092 14 H 2.814190 2.177340 3.448222 4.611866 4.941940 15 H 3.434947 2.146382 2.714706 4.051066 4.852455 16 H 2.146817 3.435029 4.615544 4.853168 4.051691 17 S 2.767559 2.774144 3.910067 4.723867 4.719563 18 O 3.879477 3.885492 5.133762 6.057973 6.053708 19 O 3.252111 3.264254 3.971976 4.537397 4.528109 6 7 8 9 10 6 C 0.000000 7 C 2.469889 0.000000 8 C 3.752120 2.824309 0.000000 9 H 3.916296 4.620304 2.683999 0.000000 10 H 3.396510 5.303923 4.600229 2.494417 0.000000 11 H 2.137969 4.601268 5.303006 4.307915 2.464265 12 H 1.089928 2.684984 4.619847 5.006040 4.307962 13 H 3.446985 1.086094 2.711693 4.959739 6.025616 14 H 4.248009 2.706790 1.085811 3.698315 5.562201 15 H 4.614972 3.885006 1.083911 2.486262 4.778208 16 H 2.715085 1.084030 3.885263 5.554893 5.914680 17 S 3.900043 2.361151 2.376935 4.411236 5.691644 18 O 5.124019 3.094617 3.110601 5.521506 7.037556 19 O 3.951460 3.207003 3.230970 4.471504 5.372106 11 12 13 14 15 11 H 0.000000 12 H 2.494420 0.000000 13 H 5.560950 3.696275 0.000000 14 H 6.025349 4.957864 2.181341 0.000000 15 H 5.913933 5.554364 3.741465 1.797132 0.000000 16 H 4.778817 2.486553 1.796745 3.736325 4.928382 17 S 5.685592 4.395556 2.478641 2.479160 2.979039 18 O 7.031328 5.505540 2.734196 2.736516 3.586014 19 O 5.358802 4.439214 3.676734 3.682968 3.625286 16 17 18 19 16 H 0.000000 17 S 2.957921 0.000000 18 O 3.562986 1.426007 0.000000 19 O 3.588594 1.424021 2.566249 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.655943 -0.718459 -0.657241 2 6 0 0.662540 0.740572 -0.639753 3 6 0 1.810000 1.411736 -0.041954 4 6 0 2.856842 0.711535 0.457522 5 6 0 2.849696 -0.736313 0.440790 6 6 0 1.796121 -1.414513 -0.074914 7 6 0 -0.490627 -1.391334 -1.007972 8 6 0 -0.476384 1.432729 -0.973435 9 1 0 1.797590 2.501522 -0.029735 10 1 0 3.724906 1.210455 0.887172 11 1 0 3.712771 -1.253615 0.858614 12 1 0 1.773102 -2.504120 -0.087985 13 1 0 -1.178353 -1.059192 -1.780188 14 1 0 -1.174272 1.121861 -1.744991 15 1 0 -0.588809 2.482257 -0.727033 16 1 0 -0.612326 -2.445699 -0.787461 17 16 0 -1.811940 -0.002490 0.370536 18 8 0 -3.125679 0.006597 -0.183993 19 8 0 -1.430365 -0.035265 1.742090 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0037585 0.7000906 0.6540919 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.6412809207 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:\y3c\exercise 3\ult solution\cheletropic ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999792 0.020100 0.000006 -0.003344 Ang= 2.34 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = 0.401274221616E-02 A.U. after 16 cycles NFock= 15 Conv=0.77D-08 -V/T= 1.0001 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000516886 -0.000622617 0.000439875 2 6 -0.000244453 0.000449925 0.000597803 3 6 0.000144930 0.000107803 -0.000241619 4 6 -0.000040172 0.000032211 0.000001856 5 6 -0.000053842 -0.000055920 -0.000034148 6 6 0.000134571 -0.000064780 -0.000249319 7 6 0.000422227 -0.000091211 -0.000301078 8 6 -0.000082918 0.000025998 -0.000117920 9 1 -0.000017599 -0.000010639 0.000012228 10 1 0.000001430 -0.000017144 0.000016906 11 1 -0.000003745 0.000017455 0.000025631 12 1 -0.000024478 0.000007574 0.000029377 13 1 -0.000039046 0.000002211 0.000039362 14 1 0.000018507 0.000134495 -0.000056025 15 1 -0.000007951 -0.000027800 -0.000020711 16 1 0.000006500 -0.000002693 0.000020241 17 16 -0.000035627 -0.000048427 0.000036132 18 8 0.000169578 0.000059655 -0.000056519 19 8 0.000168974 0.000103905 -0.000142072 ------------------------------------------------------------------- Cartesian Forces: Max 0.000622617 RMS 0.000191113 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000606070 RMS 0.000108492 Search for a saddle point. Step number 16 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 12 13 14 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06278 0.00397 0.00646 0.00938 0.01090 Eigenvalues --- 0.01151 0.01247 0.01544 0.01897 0.02183 Eigenvalues --- 0.02319 0.02622 0.02742 0.02940 0.02967 Eigenvalues --- 0.03327 0.03521 0.03594 0.04133 0.04406 Eigenvalues --- 0.04570 0.05134 0.05219 0.06056 0.09924 Eigenvalues --- 0.10183 0.10529 0.10905 0.11429 0.11539 Eigenvalues --- 0.14965 0.15331 0.16081 0.25722 0.25785 Eigenvalues --- 0.26166 0.26319 0.27035 0.27051 0.27690 Eigenvalues --- 0.28120 0.32371 0.37516 0.40215 0.47419 Eigenvalues --- 0.48102 0.49500 0.51917 0.53403 0.54373 Eigenvalues --- 0.71644 Eigenvectors required to have negative eigenvalues: R18 R15 D22 D19 A31 1 0.63693 0.54930 0.21384 0.20898 -0.17000 D12 D9 A29 A23 D14 1 -0.16610 -0.16322 -0.13541 -0.08895 -0.08345 RFO step: Lambda0=4.991573253D-07 Lambda=-2.05049810D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00380914 RMS(Int)= 0.00001260 Iteration 2 RMS(Cart)= 0.00001117 RMS(Int)= 0.00000739 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000739 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75740 0.00061 0.00000 0.00115 0.00116 2.75855 R2 2.75382 -0.00002 0.00000 -0.00036 -0.00036 2.75346 R3 2.59822 -0.00035 0.00000 -0.00144 -0.00143 2.59679 R4 2.75439 0.00001 0.00000 -0.00056 -0.00056 2.75383 R5 2.59628 -0.00003 0.00000 0.00067 0.00067 2.59695 R6 2.56031 0.00000 0.00000 0.00046 0.00046 2.56077 R7 2.05966 -0.00001 0.00000 -0.00002 -0.00002 2.05964 R8 2.73625 0.00007 0.00000 -0.00021 -0.00021 2.73604 R9 2.05890 0.00000 0.00000 0.00002 0.00002 2.05891 R10 2.56051 -0.00003 0.00000 0.00031 0.00031 2.56082 R11 2.05891 0.00000 0.00000 0.00000 0.00000 2.05891 R12 2.05967 -0.00001 0.00000 0.00001 0.00001 2.05968 R13 2.05242 0.00000 0.00000 -0.00058 -0.00058 2.05184 R14 2.04852 0.00001 0.00000 -0.00051 -0.00051 2.04802 R15 4.46193 0.00002 0.00000 0.01708 0.01708 4.47901 R16 2.05188 -0.00001 0.00000 -0.00013 -0.00013 2.05175 R17 2.04829 -0.00003 0.00000 0.00028 0.00028 2.04857 R18 4.49176 -0.00018 0.00000 -0.01076 -0.01076 4.48100 R19 2.69476 -0.00014 0.00000 -0.00075 -0.00075 2.69402 R20 2.69101 -0.00008 0.00000 -0.00052 -0.00052 2.69049 A1 2.05927 -0.00004 0.00000 -0.00002 -0.00003 2.05924 A2 2.08999 0.00014 0.00000 0.00138 0.00138 2.09137 A3 2.11841 -0.00009 0.00000 -0.00029 -0.00030 2.11811 A4 2.05885 -0.00005 0.00000 0.00001 0.00001 2.05885 A5 2.09104 0.00009 0.00000 0.00102 0.00101 2.09205 A6 2.11793 -0.00003 0.00000 0.00002 0.00001 2.11793 A7 2.11940 -0.00004 0.00000 -0.00004 -0.00004 2.11936 A8 2.04434 0.00001 0.00000 -0.00012 -0.00012 2.04422 A9 2.11929 0.00003 0.00000 0.00019 0.00019 2.11948 A10 2.10446 0.00007 0.00000 0.00015 0.00015 2.10461 A11 2.12272 -0.00002 0.00000 0.00027 0.00027 2.12299 A12 2.05599 -0.00006 0.00000 -0.00041 -0.00041 2.05558 A13 2.10450 0.00008 0.00000 0.00007 0.00007 2.10457 A14 2.05603 -0.00006 0.00000 -0.00041 -0.00041 2.05562 A15 2.12264 -0.00002 0.00000 0.00034 0.00034 2.12299 A16 2.11928 -0.00002 0.00000 -0.00003 -0.00002 2.11926 A17 2.04450 0.00000 0.00000 -0.00024 -0.00024 2.04426 A18 2.11925 0.00002 0.00000 0.00029 0.00029 2.11954 A19 2.16489 0.00005 0.00000 -0.00070 -0.00075 2.16413 A20 2.11499 0.00002 0.00000 0.00171 0.00170 2.11669 A21 1.60067 -0.00031 0.00000 -0.00712 -0.00712 1.59356 A22 1.95087 -0.00002 0.00000 0.00284 0.00284 1.95370 A23 1.45139 0.00006 0.00000 -0.00653 -0.00653 1.44486 A24 1.97200 0.00017 0.00000 0.00272 0.00272 1.97472 A25 2.16658 0.00003 0.00000 0.00166 0.00166 2.16824 A26 2.11599 0.00006 0.00000 -0.00092 -0.00092 2.11507 A27 1.59506 -0.00033 0.00000 -0.00139 -0.00139 1.59367 A28 1.95205 -0.00008 0.00000 -0.00120 -0.00120 1.95085 A29 1.43817 0.00019 0.00000 0.00472 0.00472 1.44289 A30 1.97996 0.00014 0.00000 -0.00116 -0.00116 1.97880 A31 1.27722 0.00029 0.00000 0.00069 0.00068 1.27790 A32 1.86739 -0.00006 0.00000 -0.00304 -0.00304 1.86435 A33 1.98104 -0.00012 0.00000 0.00149 0.00149 1.98253 A34 1.86913 -0.00012 0.00000 -0.00039 -0.00038 1.86874 A35 1.99098 -0.00017 0.00000 -0.00566 -0.00566 1.98532 A36 2.24151 0.00019 0.00000 0.00472 0.00472 2.24623 D1 0.00102 0.00001 0.00000 0.00214 0.00214 0.00317 D2 -2.95568 -0.00010 0.00000 -0.00405 -0.00405 -2.95973 D3 2.95690 0.00009 0.00000 0.00843 0.00843 2.96533 D4 0.00020 -0.00002 0.00000 0.00223 0.00224 0.00244 D5 -0.02701 0.00005 0.00000 0.00149 0.00149 -0.02552 D6 3.13304 0.00001 0.00000 0.00032 0.00032 3.13336 D7 -2.97970 -0.00006 0.00000 -0.00509 -0.00509 -2.98479 D8 0.18034 -0.00009 0.00000 -0.00626 -0.00626 0.17409 D9 0.65139 -0.00011 0.00000 -0.01319 -0.01319 0.63820 D10 -2.86093 0.00004 0.00000 0.00054 0.00054 -2.86039 D11 -0.79546 0.00003 0.00000 -0.00053 -0.00053 -0.79599 D12 -2.68237 -0.00003 0.00000 -0.00666 -0.00665 -2.68902 D13 0.08850 0.00013 0.00000 0.00708 0.00708 0.09558 D14 2.15397 0.00012 0.00000 0.00601 0.00601 2.15999 D15 0.02555 -0.00006 0.00000 -0.00471 -0.00471 0.02085 D16 -3.13418 -0.00003 0.00000 -0.00293 -0.00293 -3.13711 D17 2.97926 0.00006 0.00000 0.00170 0.00170 2.98096 D18 -0.18047 0.00009 0.00000 0.00348 0.00347 -0.17700 D19 -0.63864 0.00004 0.00000 -0.00045 -0.00044 -0.63909 D20 2.85994 0.00000 0.00000 0.00147 0.00147 2.86141 D21 0.78831 0.00005 0.00000 0.00419 0.00420 0.79251 D22 2.69424 -0.00007 0.00000 -0.00686 -0.00686 2.68739 D23 -0.09036 -0.00011 0.00000 -0.00494 -0.00494 -0.09531 D24 -2.16199 -0.00007 0.00000 -0.00222 -0.00221 -2.16420 D25 -0.02688 0.00005 0.00000 0.00359 0.00359 -0.02329 D26 3.12012 0.00004 0.00000 0.00273 0.00273 3.12286 D27 3.13363 0.00002 0.00000 0.00174 0.00174 3.13537 D28 -0.00255 0.00001 0.00000 0.00088 0.00088 -0.00167 D29 0.00026 0.00000 0.00000 0.00022 0.00022 0.00047 D30 -3.13648 -0.00001 0.00000 -0.00062 -0.00062 -3.13710 D31 3.13664 0.00001 0.00000 0.00104 0.00104 3.13769 D32 -0.00009 0.00001 0.00000 0.00020 0.00020 0.00011 D33 0.02704 -0.00005 0.00000 -0.00277 -0.00277 0.02427 D34 -3.13380 -0.00001 0.00000 -0.00155 -0.00155 -3.13535 D35 -3.11960 -0.00004 0.00000 -0.00189 -0.00189 -3.12150 D36 0.00274 0.00000 0.00000 -0.00068 -0.00068 0.00207 D37 0.87787 0.00008 0.00000 0.00271 0.00273 0.88060 D38 2.67940 0.00004 0.00000 0.00319 0.00320 2.68261 D39 -1.03266 0.00014 0.00000 0.00896 0.00898 -1.02369 D40 -1.28783 0.00000 0.00000 0.00223 0.00222 -1.28562 D41 0.51369 -0.00004 0.00000 0.00271 0.00270 0.51639 D42 3.08482 0.00006 0.00000 0.00848 0.00847 3.09328 D43 3.06166 -0.00001 0.00000 0.00172 0.00172 3.06338 D44 -1.41999 -0.00005 0.00000 0.00220 0.00220 -1.41779 D45 1.15113 0.00005 0.00000 0.00797 0.00797 1.15910 D46 -0.87769 -0.00004 0.00000 -0.00185 -0.00185 -0.87953 D47 -2.67694 -0.00008 0.00000 0.00115 0.00116 -2.67578 D48 1.02019 -0.00003 0.00000 0.00101 0.00100 1.02120 D49 1.29119 0.00003 0.00000 -0.00027 -0.00026 1.29093 D50 -0.50806 -0.00001 0.00000 0.00274 0.00274 -0.50532 D51 -3.09411 0.00004 0.00000 0.00259 0.00259 -3.09152 D52 -3.06223 0.00003 0.00000 0.00035 0.00035 -3.06188 D53 1.42170 -0.00001 0.00000 0.00335 0.00336 1.42506 D54 -1.16435 0.00004 0.00000 0.00321 0.00320 -1.16114 Item Value Threshold Converged? Maximum Force 0.000606 0.000450 NO RMS Force 0.000108 0.000300 YES Maximum Displacement 0.024334 0.001800 NO RMS Displacement 0.003811 0.001200 NO Predicted change in Energy=-1.002655D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.796066 -0.716156 -0.462038 2 6 0 0.812145 0.742923 -0.420344 3 6 0 2.001159 1.398339 0.109083 4 6 0 3.073613 0.684491 0.529271 5 6 0 3.056544 -0.762728 0.490015 6 6 0 1.967997 -1.427240 0.031909 7 6 0 -0.371703 -1.378720 -0.754679 8 6 0 -0.340838 1.447446 -0.671003 9 1 0 1.996800 2.487865 0.137887 10 1 0 3.970935 1.171549 0.909613 11 1 0 3.941835 -1.290740 0.842918 12 1 0 1.937849 -2.516335 0.001591 13 1 0 -1.107628 -1.024723 -1.470244 14 1 0 -1.087931 1.155764 -1.402855 15 1 0 -0.429324 2.493606 -0.401006 16 1 0 -0.486593 -2.435792 -0.545055 17 16 0 -1.592718 0.004162 0.733458 18 8 0 -2.938723 0.027573 0.264319 19 8 0 -1.118309 -0.044004 2.074976 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459763 0.000000 3 C 2.499903 1.457263 0.000000 4 C 2.851618 2.453450 1.355099 0.000000 5 C 2.453230 2.851853 2.434986 1.447852 0.000000 6 C 1.457068 2.500027 2.826828 2.434988 1.355128 7 C 1.374160 2.452477 3.753480 4.216108 3.698863 8 C 2.453037 1.374246 2.468986 3.698814 4.216045 9 H 3.473819 2.181709 1.089915 2.136553 3.437063 10 H 3.940133 3.454050 2.138294 1.089529 2.180276 11 H 3.453827 3.940377 3.396452 2.180304 1.089531 12 H 2.181574 3.473903 3.916662 3.437106 2.136627 13 H 2.176176 2.812897 4.246181 4.939863 4.609944 14 H 2.817564 2.178545 3.447793 4.612337 4.943708 15 H 3.436260 2.146279 2.714231 4.050787 4.852722 16 H 2.146917 3.436059 4.617073 4.854421 4.052694 17 S 2.766651 2.767743 3.905064 4.720083 4.718371 18 O 3.876773 3.879369 5.128891 6.053917 6.051342 19 O 3.248547 3.251543 3.959314 4.526822 4.523059 6 7 8 9 10 6 C 0.000000 7 C 2.468860 0.000000 8 C 3.753482 2.827573 0.000000 9 H 3.916645 4.621359 2.683529 0.000000 10 H 3.396444 5.303984 4.600636 2.495086 0.000000 11 H 2.138318 4.600724 5.303858 4.307909 2.463364 12 H 1.089934 2.683308 4.621294 5.006403 4.307950 13 H 3.446441 1.085787 2.708943 4.955990 6.023216 14 H 4.250783 2.712329 1.085742 3.696478 5.562364 15 H 4.616016 3.888871 1.084057 2.485261 4.777849 16 H 2.715709 1.083763 3.888013 5.556622 5.915955 17 S 3.901253 2.370189 2.371241 4.405466 5.687536 18 O 5.123124 3.099291 3.104814 5.516195 7.033382 19 O 3.951297 3.216494 3.220137 4.457194 5.360602 11 12 13 14 15 11 H 0.000000 12 H 2.495170 0.000000 13 H 5.560446 3.696774 0.000000 14 H 6.027224 4.961062 2.181617 0.000000 15 H 5.914022 5.555638 3.739252 1.796465 0.000000 16 H 4.780020 2.486610 1.797992 3.741217 4.931835 17 S 5.685071 4.399255 2.479964 2.478878 2.972849 18 O 7.029566 5.506491 2.732937 2.734541 3.580651 19 O 5.355126 4.444260 3.678384 3.679087 3.611739 16 17 18 19 16 H 0.000000 17 S 2.968415 0.000000 18 O 3.568781 1.425611 0.000000 19 O 3.603370 1.423746 2.568562 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.655378 -0.726730 -0.649233 2 6 0 0.657280 0.733021 -0.643755 3 6 0 1.804630 1.412654 -0.056130 4 6 0 2.853444 0.719684 0.449910 5 6 0 2.850305 -0.728160 0.446499 6 6 0 1.798699 -1.414158 -0.063309 7 6 0 -0.485931 -1.407411 -0.999093 8 6 0 -0.482714 1.420129 -0.985589 9 1 0 1.789870 2.502469 -0.055411 10 1 0 3.720618 1.224542 0.874412 11 1 0 3.715212 -1.238809 0.868698 12 1 0 1.779120 -2.503907 -0.067759 13 1 0 -1.177114 -1.078330 -1.769097 14 1 0 -1.178922 1.103247 -1.756119 15 1 0 -0.596584 2.471803 -0.748535 16 1 0 -0.605744 -2.459975 -0.770414 17 16 0 -1.810874 0.000469 0.372109 18 8 0 -3.124094 -0.000563 -0.182708 19 8 0 -1.423283 -0.009778 1.742044 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0026238 0.7010553 0.6548288 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.6911067606 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:\y3c\exercise 3\ult solution\cheletropic ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999986 0.005284 -0.000343 -0.000679 Ang= 0.61 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = 0.400308808355E-02 A.U. after 16 cycles NFock= 15 Conv=0.24D-08 -V/T= 1.0001 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000458237 -0.000441852 -0.000062558 2 6 -0.000441459 0.000519191 -0.000203251 3 6 0.000350982 -0.000018525 0.000275557 4 6 -0.000243365 0.000312676 -0.000119410 5 6 -0.000260770 -0.000314136 -0.000138890 6 6 0.000523687 -0.000020288 0.000195374 7 6 0.000400684 0.000282747 -0.000008932 8 6 0.000541352 0.000014013 -0.000055095 9 1 0.000021717 -0.000009715 0.000030255 10 1 -0.000011508 0.000028813 -0.000032474 11 1 -0.000023379 -0.000025611 -0.000005017 12 1 0.000023827 0.000009995 0.000037499 13 1 -0.000174438 -0.000178769 -0.000045946 14 1 0.000012290 -0.000054126 -0.000013638 15 1 0.000016992 -0.000022304 -0.000036449 16 1 0.000038312 -0.000047647 -0.000129649 17 16 -0.000293594 -0.000178182 0.000237046 18 8 -0.000032564 0.000083942 0.000059443 19 8 0.000009472 0.000059778 0.000016135 ------------------------------------------------------------------- Cartesian Forces: Max 0.000541352 RMS 0.000213911 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000421734 RMS 0.000099147 Search for a saddle point. Step number 17 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 12 13 14 15 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06795 0.00605 0.00656 0.00892 0.01116 Eigenvalues --- 0.01180 0.01262 0.01493 0.01879 0.02212 Eigenvalues --- 0.02319 0.02628 0.02742 0.02947 0.02960 Eigenvalues --- 0.03297 0.03500 0.03667 0.03841 0.04409 Eigenvalues --- 0.04630 0.05137 0.05215 0.06203 0.09937 Eigenvalues --- 0.10211 0.10505 0.10905 0.11429 0.11540 Eigenvalues --- 0.14971 0.15328 0.16110 0.25723 0.25786 Eigenvalues --- 0.26167 0.26316 0.27034 0.27053 0.27693 Eigenvalues --- 0.28120 0.32441 0.37522 0.40098 0.47394 Eigenvalues --- 0.48103 0.49499 0.51938 0.53393 0.54376 Eigenvalues --- 0.71705 Eigenvectors required to have negative eigenvalues: R15 R18 D19 D9 D22 1 -0.60410 -0.58534 -0.20449 0.19861 -0.18260 D12 A31 A29 A23 R3 1 0.17734 0.16344 0.11134 0.10863 0.08518 RFO step: Lambda0=3.185786919D-06 Lambda=-6.04242507D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00202371 RMS(Int)= 0.00000319 Iteration 2 RMS(Cart)= 0.00000351 RMS(Int)= 0.00000089 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000089 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75855 0.00037 0.00000 0.00052 0.00052 2.75907 R2 2.75346 0.00030 0.00000 0.00037 0.00037 2.75383 R3 2.59679 -0.00023 0.00000 -0.00008 -0.00008 2.59671 R4 2.75383 0.00019 0.00000 0.00012 0.00012 2.75395 R5 2.59695 -0.00042 0.00000 -0.00052 -0.00052 2.59643 R6 2.56077 -0.00031 0.00000 -0.00032 -0.00032 2.56045 R7 2.05964 -0.00001 0.00000 -0.00002 -0.00002 2.05962 R8 2.73604 0.00023 0.00000 0.00021 0.00021 2.73625 R9 2.05891 -0.00001 0.00000 0.00000 0.00000 2.05891 R10 2.56082 -0.00033 0.00000 -0.00036 -0.00036 2.56046 R11 2.05891 -0.00001 0.00000 0.00000 0.00000 2.05891 R12 2.05968 -0.00001 0.00000 -0.00006 -0.00006 2.05962 R13 2.05184 0.00009 0.00000 0.00032 0.00032 2.05216 R14 2.04802 0.00002 0.00000 0.00055 0.00055 2.04856 R15 4.47901 0.00025 0.00000 -0.00503 -0.00503 4.47397 R16 2.05175 0.00002 0.00000 0.00013 0.00013 2.05188 R17 2.04857 -0.00003 0.00000 -0.00010 -0.00010 2.04847 R18 4.48100 0.00029 0.00000 -0.00167 -0.00167 4.47932 R19 2.69402 0.00001 0.00000 0.00001 0.00001 2.69402 R20 2.69049 0.00002 0.00000 0.00008 0.00008 2.69057 A1 2.05924 -0.00009 0.00000 -0.00020 -0.00020 2.05904 A2 2.09137 0.00001 0.00000 -0.00012 -0.00013 2.09124 A3 2.11811 0.00007 0.00000 0.00036 0.00036 2.11847 A4 2.05885 -0.00004 0.00000 0.00007 0.00007 2.05892 A5 2.09205 0.00002 0.00000 -0.00039 -0.00039 2.09166 A6 2.11793 0.00002 0.00000 0.00045 0.00046 2.11839 A7 2.11936 -0.00002 0.00000 -0.00011 -0.00011 2.11925 A8 2.04422 0.00004 0.00000 0.00022 0.00022 2.04444 A9 2.11948 -0.00002 0.00000 -0.00011 -0.00011 2.11937 A10 2.10461 0.00009 0.00000 0.00011 0.00011 2.10472 A11 2.12299 -0.00008 0.00000 -0.00029 -0.00029 2.12270 A12 2.05558 -0.00001 0.00000 0.00018 0.00018 2.05575 A13 2.10457 0.00008 0.00000 0.00014 0.00014 2.10472 A14 2.05562 -0.00001 0.00000 0.00014 0.00014 2.05576 A15 2.12299 -0.00008 0.00000 -0.00029 -0.00029 2.12270 A16 2.11926 -0.00003 0.00000 -0.00004 -0.00004 2.11922 A17 2.04426 0.00005 0.00000 0.00021 0.00021 2.04447 A18 2.11954 -0.00002 0.00000 -0.00017 -0.00017 2.11937 A19 2.16413 0.00011 0.00000 0.00310 0.00309 2.16723 A20 2.11669 -0.00003 0.00000 -0.00146 -0.00146 2.11523 A21 1.59356 -0.00002 0.00000 0.00081 0.00081 1.59437 A22 1.95370 -0.00010 0.00000 -0.00307 -0.00308 1.95063 A23 1.44486 0.00004 0.00000 0.00239 0.00238 1.44724 A24 1.97472 0.00007 0.00000 0.00200 0.00201 1.97672 A25 2.16824 -0.00001 0.00000 -0.00055 -0.00055 2.16768 A26 2.11507 -0.00002 0.00000 0.00039 0.00039 2.11545 A27 1.59367 0.00001 0.00000 -0.00065 -0.00065 1.59302 A28 1.95085 0.00002 0.00000 -0.00022 -0.00022 1.95064 A29 1.44289 0.00001 0.00000 0.00130 0.00130 1.44420 A30 1.97880 0.00000 0.00000 0.00044 0.00044 1.97924 A31 1.27790 -0.00005 0.00000 0.00085 0.00085 1.27875 A32 1.86435 0.00006 0.00000 0.00232 0.00232 1.86667 A33 1.98253 0.00003 0.00000 -0.00083 -0.00083 1.98170 A34 1.86874 0.00006 0.00000 0.00122 0.00121 1.86995 A35 1.98532 -0.00006 0.00000 -0.00224 -0.00224 1.98308 A36 2.24623 -0.00004 0.00000 -0.00053 -0.00053 2.24570 D1 0.00317 -0.00003 0.00000 -0.00255 -0.00255 0.00062 D2 -2.95973 -0.00004 0.00000 -0.00341 -0.00341 -2.96314 D3 2.96533 0.00000 0.00000 -0.00232 -0.00232 2.96301 D4 0.00244 0.00000 0.00000 -0.00319 -0.00318 -0.00075 D5 -0.02552 0.00001 0.00000 0.00113 0.00113 -0.02439 D6 3.13336 0.00000 0.00000 0.00065 0.00065 3.13401 D7 -2.98479 -0.00002 0.00000 0.00095 0.00095 -2.98384 D8 0.17409 -0.00002 0.00000 0.00047 0.00047 0.17456 D9 0.63820 0.00000 0.00000 0.00526 0.00527 0.64346 D10 -2.86039 -0.00009 0.00000 -0.00046 -0.00046 -2.86085 D11 -0.79599 -0.00003 0.00000 0.00204 0.00204 -0.79394 D12 -2.68902 0.00002 0.00000 0.00544 0.00544 -2.68358 D13 0.09558 -0.00007 0.00000 -0.00029 -0.00029 0.09529 D14 2.15999 -0.00001 0.00000 0.00222 0.00222 2.16220 D15 0.02085 0.00005 0.00000 0.00245 0.00245 0.02330 D16 -3.13711 0.00002 0.00000 0.00192 0.00192 -3.13518 D17 2.98096 0.00005 0.00000 0.00324 0.00324 2.98419 D18 -0.17700 0.00002 0.00000 0.00271 0.00270 -0.17429 D19 -0.63909 0.00001 0.00000 -0.00005 -0.00005 -0.63914 D20 2.86141 0.00003 0.00000 0.00134 0.00134 2.86274 D21 0.79251 0.00003 0.00000 0.00112 0.00112 0.79363 D22 2.68739 0.00001 0.00000 -0.00090 -0.00090 2.68649 D23 -0.09531 0.00003 0.00000 0.00049 0.00049 -0.09481 D24 -2.16420 0.00003 0.00000 0.00027 0.00027 -2.16393 D25 -0.02329 -0.00003 0.00000 -0.00082 -0.00082 -0.02411 D26 3.12286 -0.00003 0.00000 -0.00090 -0.00090 3.12196 D27 3.13537 0.00000 0.00000 -0.00027 -0.00027 3.13510 D28 -0.00167 0.00000 0.00000 -0.00035 -0.00035 -0.00202 D29 0.00047 0.00000 0.00000 -0.00073 -0.00073 -0.00025 D30 -3.13710 0.00001 0.00000 -0.00038 -0.00038 -3.13748 D31 3.13769 0.00000 0.00000 -0.00065 -0.00065 3.13703 D32 0.00011 0.00001 0.00000 -0.00031 -0.00031 -0.00020 D33 0.02427 0.00002 0.00000 0.00054 0.00054 0.02482 D34 -3.13535 0.00002 0.00000 0.00105 0.00105 -3.13430 D35 -3.12150 0.00000 0.00000 0.00019 0.00019 -3.12131 D36 0.00207 0.00001 0.00000 0.00069 0.00069 0.00276 D37 0.88060 -0.00003 0.00000 -0.00058 -0.00058 0.88002 D38 2.68261 0.00001 0.00000 0.00038 0.00038 2.68298 D39 -1.02369 0.00007 0.00000 0.00145 0.00145 -1.02223 D40 -1.28562 -0.00014 0.00000 -0.00345 -0.00345 -1.28907 D41 0.51639 -0.00010 0.00000 -0.00250 -0.00250 0.51389 D42 3.09328 -0.00004 0.00000 -0.00142 -0.00142 3.09186 D43 3.06338 -0.00005 0.00000 -0.00114 -0.00114 3.06224 D44 -1.41779 -0.00001 0.00000 -0.00019 -0.00019 -1.41798 D45 1.15910 0.00005 0.00000 0.00089 0.00089 1.15999 D46 -0.87953 -0.00002 0.00000 -0.00061 -0.00061 -0.88014 D47 -2.67578 -0.00006 0.00000 -0.00301 -0.00301 -2.67880 D48 1.02120 0.00001 0.00000 -0.00084 -0.00084 1.02036 D49 1.29093 -0.00002 0.00000 -0.00115 -0.00115 1.28978 D50 -0.50532 -0.00007 0.00000 -0.00356 -0.00356 -0.50888 D51 -3.09152 0.00000 0.00000 -0.00138 -0.00138 -3.09291 D52 -3.06188 0.00000 0.00000 -0.00084 -0.00083 -3.06271 D53 1.42506 -0.00005 0.00000 -0.00324 -0.00324 1.42181 D54 -1.16114 0.00003 0.00000 -0.00107 -0.00107 -1.16221 Item Value Threshold Converged? Maximum Force 0.000422 0.000450 YES RMS Force 0.000099 0.000300 YES Maximum Displacement 0.009073 0.001800 NO RMS Displacement 0.002024 0.001200 NO Predicted change in Energy=-1.427914D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.795547 -0.716171 -0.461295 2 6 0 0.811799 0.743168 -0.419106 3 6 0 2.000374 1.398361 0.111761 4 6 0 3.073235 0.684379 0.530139 5 6 0 3.056952 -0.762893 0.488504 6 6 0 1.968466 -1.427352 0.030742 7 6 0 -0.372700 -1.378371 -0.752658 8 6 0 -0.340628 1.447363 -0.671742 9 1 0 1.995557 2.487813 0.142689 10 1 0 3.970425 1.171483 0.910730 11 1 0 3.942789 -1.291118 0.839708 12 1 0 1.938858 -2.516410 -0.000312 13 1 0 -1.109294 -1.028975 -1.470050 14 1 0 -1.085967 1.155211 -1.405295 15 1 0 -0.429791 2.493724 -0.402958 16 1 0 -0.485936 -2.435920 -0.543039 17 16 0 -1.592605 0.004798 0.731878 18 8 0 -2.939457 0.029273 0.265219 19 8 0 -1.116444 -0.041086 2.072901 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.460039 0.000000 3 C 2.500249 1.457329 0.000000 4 C 2.851727 2.453287 1.354932 0.000000 5 C 2.453212 2.851787 2.435017 1.447962 0.000000 6 C 1.457264 2.500280 2.827054 2.435020 1.354937 7 C 1.374119 2.452595 3.753524 4.216038 3.698892 8 C 2.452765 1.373973 2.469124 3.698801 4.216035 9 H 3.474238 2.181899 1.089902 2.136325 3.437039 10 H 3.940246 3.453814 2.137972 1.089527 2.180486 11 H 3.453738 3.940309 3.396495 2.180492 1.089529 12 H 2.181863 3.474263 3.916858 3.437040 2.136328 13 H 2.178039 2.817015 4.250191 4.942660 4.611327 14 H 2.816612 2.178041 3.447620 4.611567 4.942608 15 H 3.436318 2.146218 2.714859 4.051616 4.853621 16 H 2.146257 3.435997 4.616515 4.853419 4.051562 17 S 2.765272 2.766065 3.903341 4.719385 4.718788 18 O 3.877340 3.879416 5.128342 6.054075 6.052628 19 O 3.245550 3.247040 3.953813 4.523254 4.522008 6 7 8 9 10 6 C 0.000000 7 C 2.469245 0.000000 8 C 3.753583 2.827074 0.000000 9 H 3.916859 4.621435 2.683951 0.000000 10 H 3.396493 5.303899 4.600598 2.494537 0.000000 11 H 2.137975 4.600726 5.303906 4.307885 2.463780 12 H 1.089903 2.684112 4.621512 5.006587 4.307879 13 H 3.447273 1.085956 2.713004 4.960728 6.026083 14 H 4.249870 2.711775 1.085810 3.697008 5.561595 15 H 4.616771 3.888274 1.084005 2.485976 4.778702 16 H 2.714871 1.084053 3.888131 5.556183 5.914893 17 S 3.901778 2.367525 2.370356 4.403115 5.686866 18 O 5.124885 3.099319 3.105283 5.514871 7.033335 19 O 3.950799 3.213296 3.217209 4.450349 5.356977 11 12 13 14 15 11 H 0.000000 12 H 2.494537 0.000000 13 H 5.561227 3.696461 0.000000 14 H 6.026023 4.960277 2.185270 0.000000 15 H 5.915125 5.556444 3.742969 1.796347 0.000000 16 H 4.778720 2.486093 1.796502 3.741623 4.931953 17 S 5.686089 4.400434 2.480073 2.479444 2.972330 18 O 7.031272 5.508990 2.735058 2.737476 3.580280 19 O 5.355295 4.445257 3.678107 3.678301 3.609243 16 17 18 19 16 H 0.000000 17 S 2.967698 0.000000 18 O 3.570745 1.425616 0.000000 19 O 3.602209 1.423790 2.568276 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.654904 -0.728298 -0.647068 2 6 0 0.656296 0.731738 -0.644199 3 6 0 1.803024 1.412941 -0.057014 4 6 0 2.852848 0.721337 0.448353 5 6 0 2.851288 -0.726622 0.445702 6 6 0 1.799846 -1.414108 -0.061927 7 6 0 -0.486787 -1.409836 -0.993839 8 6 0 -0.483441 1.417232 -0.989018 9 1 0 1.787184 2.502727 -0.056518 10 1 0 3.719797 1.227535 0.871710 11 1 0 3.717226 -1.236240 0.867026 12 1 0 1.781336 -2.503850 -0.064752 13 1 0 -1.178902 -1.087358 -1.766034 14 1 0 -1.177916 1.097904 -1.760197 15 1 0 -0.598295 2.469519 -0.755421 16 1 0 -0.604396 -2.462425 -0.762764 17 16 0 -1.810537 0.000571 0.371303 18 8 0 -3.124966 -0.001104 -0.180653 19 8 0 -1.420697 -0.004303 1.740674 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0042355 0.7013168 0.6548723 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.7167574598 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:\y3c\exercise 3\ult solution\cheletropic ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001116 -0.000152 -0.000124 Ang= 0.13 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = 0.400217235079E-02 A.U. after 14 cycles NFock= 13 Conv=0.97D-08 -V/T= 1.0001 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000051844 0.000038726 -0.000009243 2 6 0.000039313 0.000001923 -0.000166466 3 6 0.000103155 0.000008923 0.000116115 4 6 -0.000058281 0.000094848 -0.000059193 5 6 -0.000061199 -0.000081905 -0.000036748 6 6 0.000098828 -0.000020898 0.000105037 7 6 0.000062014 -0.000126995 -0.000114286 8 6 0.000037187 0.000091627 -0.000056894 9 1 -0.000008823 -0.000000522 0.000020940 10 1 0.000006191 -0.000002204 -0.000009048 11 1 0.000003292 0.000002208 0.000001589 12 1 -0.000002606 -0.000001445 0.000002699 13 1 -0.000000139 0.000041177 0.000069473 14 1 0.000000635 -0.000029263 -0.000012574 15 1 0.000008122 -0.000002813 0.000012672 16 1 0.000017704 -0.000002696 -0.000032372 17 16 -0.000129217 -0.000092427 0.000054244 18 8 -0.000046724 0.000053731 0.000041200 19 8 -0.000017609 0.000028006 0.000072854 ------------------------------------------------------------------- Cartesian Forces: Max 0.000166466 RMS 0.000059808 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000145076 RMS 0.000031844 Search for a saddle point. Step number 18 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 12 13 14 15 16 17 18 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05990 0.00374 0.00606 0.00788 0.01129 Eigenvalues --- 0.01195 0.01261 0.01563 0.01919 0.02247 Eigenvalues --- 0.02343 0.02652 0.02748 0.02958 0.02992 Eigenvalues --- 0.03250 0.03469 0.03696 0.03778 0.04532 Eigenvalues --- 0.04595 0.05122 0.05231 0.06260 0.09943 Eigenvalues --- 0.10228 0.10569 0.10905 0.11429 0.11541 Eigenvalues --- 0.14972 0.15346 0.16111 0.25730 0.25788 Eigenvalues --- 0.26167 0.26319 0.27041 0.27066 0.27695 Eigenvalues --- 0.28120 0.32593 0.37562 0.40197 0.47435 Eigenvalues --- 0.48105 0.49514 0.51961 0.53401 0.54377 Eigenvalues --- 0.71754 Eigenvectors required to have negative eigenvalues: R15 R18 D19 D9 D22 1 -0.60202 -0.57529 -0.22399 0.17988 -0.17573 A31 D12 A23 A29 D21 1 0.15552 0.14342 0.10772 0.10046 -0.09923 RFO step: Lambda0=6.545591928D-07 Lambda=-1.35107724D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00160099 RMS(Int)= 0.00000148 Iteration 2 RMS(Cart)= 0.00000169 RMS(Int)= 0.00000057 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000057 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75907 0.00002 0.00000 -0.00036 -0.00036 2.75872 R2 2.75383 0.00007 0.00000 0.00004 0.00004 2.75387 R3 2.59671 0.00003 0.00000 0.00063 0.00063 2.59733 R4 2.75395 0.00007 0.00000 -0.00006 -0.00006 2.75389 R5 2.59643 0.00002 0.00000 0.00061 0.00061 2.59704 R6 2.56045 -0.00008 0.00000 -0.00006 -0.00006 2.56039 R7 2.05962 0.00000 0.00000 -0.00003 -0.00003 2.05958 R8 2.73625 0.00007 0.00000 0.00000 0.00000 2.73625 R9 2.05891 0.00000 0.00000 0.00002 0.00002 2.05892 R10 2.56046 -0.00006 0.00000 -0.00005 -0.00005 2.56041 R11 2.05891 0.00000 0.00000 0.00002 0.00002 2.05893 R12 2.05962 0.00000 0.00000 -0.00004 -0.00004 2.05958 R13 2.05216 -0.00003 0.00000 -0.00016 -0.00016 2.05200 R14 2.04856 -0.00001 0.00000 -0.00012 -0.00012 2.04844 R15 4.47397 0.00015 0.00000 0.00106 0.00106 4.47504 R16 2.05188 0.00002 0.00000 0.00016 0.00016 2.05205 R17 2.04847 0.00000 0.00000 -0.00002 -0.00002 2.04845 R18 4.47932 0.00014 0.00000 -0.00427 -0.00427 4.47506 R19 2.69402 0.00003 0.00000 0.00016 0.00016 2.69418 R20 2.69057 0.00006 0.00000 0.00028 0.00028 2.69086 A1 2.05904 -0.00001 0.00000 0.00011 0.00011 2.05915 A2 2.09124 0.00000 0.00000 -0.00006 -0.00006 2.09118 A3 2.11847 0.00001 0.00000 0.00000 0.00000 2.11847 A4 2.05892 0.00000 0.00000 0.00015 0.00015 2.05907 A5 2.09166 -0.00002 0.00000 -0.00059 -0.00059 2.09107 A6 2.11839 0.00001 0.00000 0.00026 0.00026 2.11865 A7 2.11925 -0.00002 0.00000 -0.00024 -0.00024 2.11901 A8 2.04444 0.00001 0.00000 0.00007 0.00007 2.04451 A9 2.11937 0.00001 0.00000 0.00017 0.00017 2.11954 A10 2.10472 0.00002 0.00000 0.00007 0.00007 2.10479 A11 2.12270 -0.00001 0.00000 0.00002 0.00002 2.12272 A12 2.05575 -0.00001 0.00000 -0.00010 -0.00010 2.05566 A13 2.10472 0.00002 0.00000 0.00007 0.00007 2.10479 A14 2.05576 -0.00001 0.00000 -0.00009 -0.00009 2.05567 A15 2.12270 -0.00001 0.00000 0.00002 0.00002 2.12272 A16 2.11922 -0.00002 0.00000 -0.00024 -0.00024 2.11898 A17 2.04447 0.00001 0.00000 0.00008 0.00008 2.04455 A18 2.11937 0.00001 0.00000 0.00016 0.00016 2.11952 A19 2.16723 -0.00002 0.00000 -0.00055 -0.00055 2.16668 A20 2.11523 0.00000 0.00000 0.00002 0.00002 2.11525 A21 1.59437 0.00004 0.00000 0.00012 0.00012 1.59449 A22 1.95063 0.00002 0.00000 0.00047 0.00047 1.95109 A23 1.44724 -0.00005 0.00000 -0.00111 -0.00111 1.44614 A24 1.97672 0.00000 0.00000 0.00103 0.00103 1.97775 A25 2.16768 -0.00001 0.00000 -0.00064 -0.00065 2.16704 A26 2.11545 -0.00002 0.00000 -0.00025 -0.00025 2.11520 A27 1.59302 0.00005 0.00000 0.00130 0.00130 1.59432 A28 1.95064 0.00002 0.00000 0.00015 0.00015 1.95079 A29 1.44420 -0.00002 0.00000 0.00220 0.00220 1.44640 A30 1.97924 -0.00002 0.00000 -0.00150 -0.00150 1.97774 A31 1.27875 -0.00005 0.00000 0.00019 0.00019 1.27895 A32 1.86667 0.00005 0.00000 0.00235 0.00235 1.86902 A33 1.98170 0.00003 0.00000 0.00002 0.00002 1.98172 A34 1.86995 0.00001 0.00000 0.00059 0.00059 1.87054 A35 1.98308 0.00001 0.00000 -0.00076 -0.00076 1.98233 A36 2.24570 -0.00005 0.00000 -0.00146 -0.00146 2.24424 D1 0.00062 -0.00001 0.00000 -0.00153 -0.00153 -0.00092 D2 -2.96314 0.00001 0.00000 -0.00045 -0.00045 -2.96359 D3 2.96301 -0.00001 0.00000 -0.00121 -0.00121 2.96180 D4 -0.00075 0.00001 0.00000 -0.00012 -0.00012 -0.00087 D5 -0.02439 -0.00001 0.00000 -0.00046 -0.00046 -0.02484 D6 3.13401 0.00000 0.00000 -0.00012 -0.00012 3.13389 D7 -2.98384 -0.00001 0.00000 -0.00078 -0.00078 -2.98462 D8 0.17456 0.00000 0.00000 -0.00044 -0.00044 0.17411 D9 0.64346 -0.00004 0.00000 0.00000 0.00000 0.64346 D10 -2.86085 -0.00003 0.00000 -0.00013 -0.00013 -2.86099 D11 -0.79394 -0.00001 0.00000 0.00122 0.00122 -0.79273 D12 -2.68358 -0.00004 0.00000 0.00034 0.00034 -2.68323 D13 0.09529 -0.00003 0.00000 0.00022 0.00022 0.09551 D14 2.16220 0.00000 0.00000 0.00156 0.00156 2.16377 D15 0.02330 0.00003 0.00000 0.00284 0.00284 0.02614 D16 -3.13518 0.00002 0.00000 0.00269 0.00269 -3.13249 D17 2.98419 0.00001 0.00000 0.00165 0.00165 2.98584 D18 -0.17429 0.00000 0.00000 0.00150 0.00150 -0.17279 D19 -0.63914 -0.00001 0.00000 -0.00343 -0.00343 -0.64256 D20 2.86274 -0.00001 0.00000 -0.00083 -0.00083 2.86191 D21 0.79363 0.00000 0.00000 0.00018 0.00018 0.79381 D22 2.68649 0.00001 0.00000 -0.00229 -0.00229 2.68420 D23 -0.09481 0.00001 0.00000 0.00031 0.00031 -0.09451 D24 -2.16393 0.00002 0.00000 0.00132 0.00132 -2.16261 D25 -0.02411 -0.00003 0.00000 -0.00211 -0.00211 -0.02622 D26 3.12196 -0.00002 0.00000 -0.00161 -0.00161 3.12035 D27 3.13510 -0.00002 0.00000 -0.00195 -0.00196 3.13314 D28 -0.00202 -0.00001 0.00000 -0.00145 -0.00145 -0.00347 D29 -0.00025 0.00000 0.00000 0.00001 0.00001 -0.00024 D30 -3.13748 0.00001 0.00000 0.00027 0.00027 -3.13721 D31 3.13703 -0.00001 0.00000 -0.00047 -0.00047 3.13656 D32 -0.00020 0.00000 0.00000 -0.00021 -0.00021 -0.00041 D33 0.02482 0.00002 0.00000 0.00127 0.00127 0.02609 D34 -3.13430 0.00000 0.00000 0.00092 0.00092 -3.13338 D35 -3.12131 0.00001 0.00000 0.00100 0.00100 -3.12031 D36 0.00276 0.00000 0.00000 0.00065 0.00065 0.00341 D37 0.88002 -0.00002 0.00000 -0.00044 -0.00044 0.87959 D38 2.68298 -0.00003 0.00000 -0.00032 -0.00032 2.68267 D39 -1.02223 -0.00001 0.00000 0.00033 0.00033 -1.02190 D40 -1.28907 0.00000 0.00000 0.00007 0.00007 -1.28900 D41 0.51389 -0.00001 0.00000 0.00019 0.00019 0.51408 D42 3.09186 0.00001 0.00000 0.00084 0.00084 3.09270 D43 3.06224 0.00000 0.00000 -0.00001 -0.00001 3.06223 D44 -1.41798 -0.00001 0.00000 0.00011 0.00011 -1.41787 D45 1.15999 0.00001 0.00000 0.00076 0.00076 1.16074 D46 -0.88014 0.00001 0.00000 0.00017 0.00017 -0.87997 D47 -2.67880 -0.00003 0.00000 -0.00226 -0.00226 -2.68106 D48 1.02036 0.00002 0.00000 0.00039 0.00039 1.02075 D49 1.28978 0.00000 0.00000 -0.00079 -0.00079 1.28899 D50 -0.50888 -0.00004 0.00000 -0.00322 -0.00322 -0.51210 D51 -3.09291 0.00001 0.00000 -0.00057 -0.00057 -3.09348 D52 -3.06271 0.00001 0.00000 0.00024 0.00024 -3.06247 D53 1.42181 -0.00003 0.00000 -0.00219 -0.00219 1.41963 D54 -1.16221 0.00002 0.00000 0.00046 0.00046 -1.16175 Item Value Threshold Converged? Maximum Force 0.000145 0.000450 YES RMS Force 0.000032 0.000300 YES Maximum Displacement 0.007314 0.001800 NO RMS Displacement 0.001601 0.001200 NO Predicted change in Energy=-3.480966D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.795969 -0.716578 -0.460884 2 6 0 0.812007 0.742576 -0.418741 3 6 0 1.999823 1.398105 0.113316 4 6 0 3.073513 0.684320 0.529799 5 6 0 3.057875 -0.762933 0.487302 6 6 0 1.969174 -1.427716 0.030594 7 6 0 -0.372542 -1.379045 -0.752140 8 6 0 -0.341200 1.446059 -0.671546 9 1 0 1.993737 2.487466 0.146559 10 1 0 3.970847 1.171528 0.909942 11 1 0 3.944386 -1.290864 0.837271 12 1 0 1.939645 -2.516760 -0.000328 13 1 0 -1.108879 -1.029274 -1.469487 14 1 0 -1.084532 1.154304 -1.407418 15 1 0 -0.431139 2.492184 -0.402146 16 1 0 -0.485622 -2.436562 -0.542621 17 16 0 -1.593404 0.006065 0.730697 18 8 0 -2.940837 0.032542 0.265569 19 8 0 -1.117644 -0.038139 2.072079 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459851 0.000000 3 C 2.500170 1.457296 0.000000 4 C 2.851521 2.453066 1.354901 0.000000 5 C 2.453043 2.851560 2.435041 1.447962 0.000000 6 C 1.457284 2.500221 2.827197 2.435049 1.354912 7 C 1.374450 2.452669 3.753624 4.216175 3.699131 8 C 2.452454 1.374294 2.469554 3.699154 4.216193 9 H 3.474123 2.181901 1.089885 2.136381 3.437090 10 H 3.940045 3.453646 2.137963 1.089536 2.180432 11 H 3.453627 3.940082 3.396467 2.180438 1.089537 12 H 2.181917 3.474178 3.916977 3.437092 2.136382 13 H 2.177960 2.816615 4.249878 4.942262 4.611052 14 H 2.816454 2.178041 3.447509 4.611186 4.942196 15 H 3.435898 2.146349 2.715195 4.052095 4.853877 16 H 2.146510 3.436002 4.616532 4.853600 4.051931 17 S 2.766077 2.765802 3.902591 4.720222 4.720698 18 O 3.879773 3.880240 5.128164 6.055331 6.055286 19 O 3.246243 3.246114 3.951980 4.523977 4.524578 6 7 8 9 10 6 C 0.000000 7 C 2.469550 0.000000 8 C 3.753586 2.826427 0.000000 9 H 3.916975 4.621346 2.684354 0.000000 10 H 3.396471 5.304052 4.601111 2.494676 0.000000 11 H 2.137971 4.601073 5.304104 4.307887 2.463606 12 H 1.089884 2.684368 4.621333 5.006673 4.307881 13 H 3.447232 1.085872 2.711699 4.960372 6.025680 14 H 4.249686 2.711858 1.085897 3.697014 5.561233 15 H 4.616749 3.887459 1.083994 2.486187 4.779455 16 H 2.715211 1.083987 3.887445 5.555920 5.915097 17 S 3.903566 2.368087 2.368097 4.400699 5.687822 18 O 5.127940 3.102329 3.103922 5.512789 7.034478 19 O 3.953104 3.213941 3.214528 4.446010 5.357854 11 12 13 14 15 11 H 0.000000 12 H 2.494671 0.000000 13 H 5.561030 3.696559 0.000000 14 H 6.025571 4.960067 2.184595 0.000000 15 H 5.915473 5.556221 3.741552 1.796501 0.000000 16 H 4.779299 2.486450 1.796661 3.741776 4.931048 17 S 5.688629 4.402440 2.479415 2.479706 2.969003 18 O 7.034525 5.512599 2.737506 2.739180 3.576907 19 O 5.358938 4.448084 3.677650 3.678304 3.604943 16 17 18 19 16 H 0.000000 17 S 2.968998 0.000000 18 O 3.574594 1.425700 0.000000 19 O 3.603962 1.423940 2.567587 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.656084 -0.730205 -0.644729 2 6 0 0.656118 0.729646 -0.645392 3 6 0 1.801507 1.413509 -0.058769 4 6 0 2.852850 0.724087 0.446337 5 6 0 2.853128 -0.723875 0.446315 6 6 0 1.801919 -1.413688 -0.058565 7 6 0 -0.485360 -1.413730 -0.989710 8 6 0 -0.484937 1.412696 -0.991972 9 1 0 1.783398 2.503243 -0.058637 10 1 0 3.719598 1.232065 0.867994 11 1 0 3.720240 -1.231541 0.867602 12 1 0 1.784337 -2.503430 -0.058656 13 1 0 -1.177522 -1.093258 -1.762580 14 1 0 -1.177059 1.091337 -1.764544 15 1 0 -0.601417 2.465218 -0.760302 16 1 0 -0.601965 -2.465828 -0.756212 17 16 0 -1.811003 0.000762 0.370334 18 8 0 -3.126157 -0.001222 -0.180108 19 8 0 -1.421519 0.001141 1.739972 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0055097 0.7010672 0.6545642 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.7087564676 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:\y3c\exercise 3\ult solution\cheletropic ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001325 0.000032 -0.000249 Ang= 0.15 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = 0.400189850177E-02 A.U. after 15 cycles NFock= 14 Conv=0.32D-08 -V/T= 1.0001 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000127289 -0.000076992 -0.000031872 2 6 -0.000028971 -0.000037811 -0.000032399 3 6 -0.000028249 0.000008082 -0.000002018 4 6 0.000019275 0.000008146 0.000003144 5 6 0.000020089 -0.000013588 -0.000019761 6 6 -0.000017012 0.000008273 0.000021122 7 6 0.000124290 0.000115480 0.000038645 8 6 -0.000005839 0.000017927 0.000018426 9 1 0.000008207 0.000003595 -0.000009896 10 1 -0.000002972 0.000001164 0.000007998 11 1 -0.000004197 -0.000000955 0.000011623 12 1 0.000000436 -0.000002283 -0.000000434 13 1 -0.000011192 -0.000005911 0.000008476 14 1 0.000012383 -0.000016395 0.000009301 15 1 0.000001927 0.000007094 0.000008303 16 1 0.000010234 0.000003039 -0.000011386 17 16 0.000039785 -0.000064514 -0.000016622 18 8 0.000000327 0.000027351 -0.000004225 19 8 -0.000011232 0.000018297 0.000001577 ------------------------------------------------------------------- Cartesian Forces: Max 0.000127289 RMS 0.000034869 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000151291 RMS 0.000017219 Search for a saddle point. Step number 19 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 12 13 14 15 16 17 18 19 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05891 0.00496 0.00602 0.00766 0.01112 Eigenvalues --- 0.01199 0.01274 0.01580 0.01916 0.02266 Eigenvalues --- 0.02325 0.02643 0.02739 0.02819 0.02964 Eigenvalues --- 0.03201 0.03466 0.03612 0.03790 0.04538 Eigenvalues --- 0.04626 0.05118 0.05252 0.06292 0.09952 Eigenvalues --- 0.10218 0.10606 0.10905 0.11431 0.11542 Eigenvalues --- 0.14972 0.15354 0.16111 0.25732 0.25789 Eigenvalues --- 0.26168 0.26322 0.27045 0.27066 0.27697 Eigenvalues --- 0.28120 0.32710 0.37602 0.40218 0.47511 Eigenvalues --- 0.48105 0.49516 0.51981 0.53402 0.54377 Eigenvalues --- 0.71780 Eigenvectors required to have negative eigenvalues: R18 R15 D19 D9 D22 1 -0.59626 -0.59010 -0.21348 0.18306 -0.16752 A31 D12 A23 A29 D45 1 0.14940 0.13728 0.11048 0.10624 -0.09411 RFO step: Lambda0=1.613085474D-09 Lambda=-2.31824742D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00033810 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75872 -0.00001 0.00000 0.00002 0.00002 2.75873 R2 2.75387 0.00000 0.00000 0.00002 0.00002 2.75389 R3 2.59733 -0.00015 0.00000 -0.00049 -0.00049 2.59685 R4 2.75389 0.00000 0.00000 0.00001 0.00001 2.75390 R5 2.59704 -0.00003 0.00000 -0.00003 -0.00003 2.59701 R6 2.56039 0.00002 0.00000 0.00004 0.00004 2.56043 R7 2.05958 0.00000 0.00000 0.00001 0.00001 2.05960 R8 2.73625 0.00001 0.00000 0.00002 0.00002 2.73628 R9 2.05892 0.00000 0.00000 -0.00001 -0.00001 2.05892 R10 2.56041 0.00001 0.00000 0.00001 0.00001 2.56042 R11 2.05893 0.00000 0.00000 0.00000 0.00000 2.05892 R12 2.05958 0.00000 0.00000 0.00001 0.00001 2.05959 R13 2.05200 0.00000 0.00000 0.00002 0.00002 2.05202 R14 2.04844 -0.00001 0.00000 0.00004 0.00004 2.04848 R15 4.47504 -0.00003 0.00000 0.00014 0.00014 4.47517 R16 2.05205 -0.00001 0.00000 -0.00002 -0.00002 2.05202 R17 2.04845 0.00001 0.00000 0.00001 0.00001 2.04846 R18 4.47506 -0.00002 0.00000 -0.00028 -0.00028 4.47478 R19 2.69418 0.00000 0.00000 0.00000 0.00000 2.69419 R20 2.69086 0.00000 0.00000 -0.00002 -0.00002 2.69084 A1 2.05915 0.00000 0.00000 -0.00003 -0.00003 2.05912 A2 2.09118 0.00000 0.00000 -0.00010 -0.00010 2.09109 A3 2.11847 0.00000 0.00000 0.00014 0.00014 2.11861 A4 2.05907 0.00001 0.00000 -0.00001 -0.00001 2.05907 A5 2.09107 0.00001 0.00000 0.00014 0.00014 2.09120 A6 2.11865 -0.00002 0.00000 -0.00014 -0.00014 2.11851 A7 2.11901 0.00000 0.00000 0.00003 0.00003 2.11904 A8 2.04451 0.00000 0.00000 0.00002 0.00002 2.04453 A9 2.11954 0.00000 0.00000 -0.00006 -0.00006 2.11948 A10 2.10479 -0.00001 0.00000 -0.00002 -0.00002 2.10477 A11 2.12272 0.00000 0.00000 0.00001 0.00001 2.12273 A12 2.05566 0.00000 0.00000 0.00002 0.00002 2.05567 A13 2.10479 -0.00001 0.00000 -0.00002 -0.00002 2.10477 A14 2.05567 0.00000 0.00000 0.00001 0.00001 2.05568 A15 2.12272 0.00000 0.00000 0.00001 0.00001 2.12273 A16 2.11898 0.00001 0.00000 0.00005 0.00005 2.11903 A17 2.04455 0.00000 0.00000 -0.00003 -0.00003 2.04452 A18 2.11952 0.00000 0.00000 -0.00002 -0.00002 2.11950 A19 2.16668 0.00001 0.00000 0.00036 0.00036 2.16704 A20 2.11525 -0.00001 0.00000 -0.00006 -0.00006 2.11518 A21 1.59449 0.00001 0.00000 -0.00015 -0.00015 1.59434 A22 1.95109 0.00000 0.00000 -0.00022 -0.00022 1.95087 A23 1.44614 0.00000 0.00000 -0.00013 -0.00013 1.44600 A24 1.97775 0.00000 0.00000 0.00016 0.00016 1.97790 A25 2.16704 -0.00002 0.00000 -0.00023 -0.00023 2.16681 A26 2.11520 0.00001 0.00000 0.00005 0.00005 2.11525 A27 1.59432 -0.00002 0.00000 -0.00007 -0.00007 1.59425 A28 1.95079 0.00001 0.00000 0.00023 0.00023 1.95102 A29 1.44640 0.00000 0.00000 -0.00029 -0.00029 1.44611 A30 1.97774 0.00000 0.00000 0.00015 0.00015 1.97789 A31 1.27895 -0.00001 0.00000 -0.00002 -0.00002 1.27893 A32 1.86902 0.00001 0.00000 0.00005 0.00005 1.86907 A33 1.98172 0.00001 0.00000 0.00030 0.00030 1.98202 A34 1.87054 -0.00002 0.00000 -0.00065 -0.00065 1.86989 A35 1.98233 0.00001 0.00000 0.00020 0.00020 1.98253 A36 2.24424 0.00000 0.00000 0.00006 0.00006 2.24430 D1 -0.00092 0.00000 0.00000 0.00042 0.00042 -0.00050 D2 -2.96359 0.00001 0.00000 0.00049 0.00049 -2.96309 D3 2.96180 0.00001 0.00000 0.00052 0.00052 2.96232 D4 -0.00087 0.00001 0.00000 0.00059 0.00059 -0.00028 D5 -0.02484 0.00000 0.00000 -0.00031 -0.00031 -0.02515 D6 3.13389 0.00000 0.00000 -0.00028 -0.00028 3.13361 D7 -2.98462 0.00000 0.00000 -0.00038 -0.00038 -2.98500 D8 0.17411 0.00000 0.00000 -0.00036 -0.00036 0.17376 D9 0.64346 -0.00001 0.00000 -0.00069 -0.00069 0.64277 D10 -2.86099 -0.00001 0.00000 -0.00047 -0.00047 -2.86146 D11 -0.79273 -0.00001 0.00000 -0.00041 -0.00041 -0.79314 D12 -2.68323 -0.00001 0.00000 -0.00061 -0.00061 -2.68384 D13 0.09551 -0.00001 0.00000 -0.00039 -0.00039 0.09512 D14 2.16377 -0.00001 0.00000 -0.00033 -0.00033 2.16344 D15 0.02614 0.00000 0.00000 -0.00031 -0.00031 0.02584 D16 -3.13249 -0.00001 0.00000 -0.00033 -0.00033 -3.13282 D17 2.98584 -0.00001 0.00000 -0.00035 -0.00035 2.98549 D18 -0.17279 -0.00001 0.00000 -0.00037 -0.00037 -0.17317 D19 -0.64256 0.00001 0.00000 0.00015 0.00015 -0.64241 D20 2.86191 0.00000 0.00000 -0.00008 -0.00008 2.86183 D21 0.79381 0.00000 0.00000 -0.00023 -0.00023 0.79357 D22 2.68420 0.00001 0.00000 0.00021 0.00021 2.68442 D23 -0.09451 0.00000 0.00000 -0.00002 -0.00002 -0.09452 D24 -2.16261 0.00000 0.00000 -0.00017 -0.00017 -2.16278 D25 -0.02622 0.00000 0.00000 0.00006 0.00006 -0.02616 D26 3.12035 0.00001 0.00000 0.00020 0.00020 3.12054 D27 3.13314 0.00000 0.00000 0.00008 0.00008 3.13322 D28 -0.00347 0.00001 0.00000 0.00022 0.00022 -0.00325 D29 -0.00024 0.00000 0.00000 0.00007 0.00007 -0.00017 D30 -3.13721 0.00001 0.00000 0.00031 0.00031 -3.13690 D31 3.13656 0.00000 0.00000 -0.00006 -0.00006 3.13650 D32 -0.00041 0.00000 0.00000 0.00018 0.00018 -0.00023 D33 0.02609 0.00000 0.00000 0.00006 0.00006 0.02615 D34 -3.13338 0.00000 0.00000 0.00003 0.00003 -3.13335 D35 -3.12031 -0.00001 0.00000 -0.00019 -0.00019 -3.12050 D36 0.00341 -0.00001 0.00000 -0.00022 -0.00022 0.00319 D37 0.87959 0.00001 0.00000 0.00027 0.00027 0.87985 D38 2.68267 -0.00001 0.00000 -0.00045 -0.00045 2.68222 D39 -1.02190 0.00001 0.00000 0.00010 0.00010 -1.02180 D40 -1.28900 0.00000 0.00000 -0.00012 -0.00012 -1.28912 D41 0.51408 -0.00002 0.00000 -0.00084 -0.00084 0.51324 D42 3.09270 0.00000 0.00000 -0.00029 -0.00029 3.09241 D43 3.06223 0.00001 0.00000 0.00017 0.00017 3.06240 D44 -1.41787 -0.00002 0.00000 -0.00055 -0.00055 -1.41842 D45 1.16074 0.00001 0.00000 0.00000 0.00000 1.16075 D46 -0.87997 0.00002 0.00000 0.00011 0.00011 -0.87986 D47 -2.68106 0.00000 0.00000 -0.00010 -0.00010 -2.68116 D48 1.02075 0.00002 0.00000 0.00040 0.00040 1.02115 D49 1.28899 0.00000 0.00000 -0.00010 -0.00010 1.28889 D50 -0.51210 -0.00002 0.00000 -0.00030 -0.00030 -0.51240 D51 -3.09348 0.00000 0.00000 0.00019 0.00019 -3.09328 D52 -3.06247 0.00001 0.00000 0.00004 0.00004 -3.06243 D53 1.41963 -0.00001 0.00000 -0.00016 -0.00016 1.41946 D54 -1.16175 0.00001 0.00000 0.00033 0.00033 -1.16142 Item Value Threshold Converged? Maximum Force 0.000151 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.001427 0.001800 YES RMS Displacement 0.000338 0.001200 YES Predicted change in Energy=-1.151075D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4599 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4573 -DE/DX = 0.0 ! ! R3 R(1,7) 1.3744 -DE/DX = -0.0002 ! ! R4 R(2,3) 1.4573 -DE/DX = 0.0 ! ! R5 R(2,8) 1.3743 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3549 -DE/DX = 0.0 ! ! R7 R(3,9) 1.0899 -DE/DX = 0.0 ! ! R8 R(4,5) 1.448 -DE/DX = 0.0 ! ! R9 R(4,10) 1.0895 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3549 -DE/DX = 0.0 ! ! R11 R(5,11) 1.0895 -DE/DX = 0.0 ! ! R12 R(6,12) 1.0899 -DE/DX = 0.0 ! ! R13 R(7,13) 1.0859 -DE/DX = 0.0 ! ! R14 R(7,16) 1.084 -DE/DX = 0.0 ! ! R15 R(7,17) 2.3681 -DE/DX = 0.0 ! ! R16 R(8,14) 1.0859 -DE/DX = 0.0 ! ! R17 R(8,15) 1.084 -DE/DX = 0.0 ! ! R18 R(8,17) 2.3681 -DE/DX = 0.0 ! ! R19 R(17,18) 1.4257 -DE/DX = 0.0 ! ! R20 R(17,19) 1.4239 -DE/DX = 0.0 ! ! A1 A(2,1,6) 117.9808 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.8158 -DE/DX = 0.0 ! ! A3 A(6,1,7) 121.3792 -DE/DX = 0.0 ! ! A4 A(1,2,3) 117.9762 -DE/DX = 0.0 ! ! A5 A(1,2,8) 119.8092 -DE/DX = 0.0 ! ! A6 A(3,2,8) 121.3899 -DE/DX = 0.0 ! ! A7 A(2,3,4) 121.4103 -DE/DX = 0.0 ! ! A8 A(2,3,9) 117.1418 -DE/DX = 0.0 ! ! A9 A(4,3,9) 121.4405 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.5959 -DE/DX = 0.0 ! ! A11 A(3,4,10) 121.623 -DE/DX = 0.0 ! ! A12 A(5,4,10) 117.7805 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.5957 -DE/DX = 0.0 ! ! A14 A(4,5,11) 117.781 -DE/DX = 0.0 ! ! A15 A(6,5,11) 121.6227 -DE/DX = 0.0 ! ! A16 A(1,6,5) 121.4085 -DE/DX = 0.0 ! ! A17 A(1,6,12) 117.1443 -DE/DX = 0.0 ! ! A18 A(5,6,12) 121.4397 -DE/DX = 0.0 ! ! A19 A(1,7,13) 124.1416 -DE/DX = 0.0 ! ! A20 A(1,7,16) 121.1946 -DE/DX = 0.0 ! ! A21 A(1,7,17) 91.3576 -DE/DX = 0.0 ! ! A22 A(13,7,16) 111.7893 -DE/DX = 0.0 ! ! A23 A(13,7,17) 82.8575 -DE/DX = 0.0 ! ! A24 A(16,7,17) 113.3166 -DE/DX = 0.0 ! ! A25 A(2,8,14) 124.1621 -DE/DX = 0.0 ! ! A26 A(2,8,15) 121.1921 -DE/DX = 0.0 ! ! A27 A(2,8,17) 91.3477 -DE/DX = 0.0 ! ! A28 A(14,8,15) 111.7718 -DE/DX = 0.0 ! ! A29 A(14,8,17) 82.8727 -DE/DX = 0.0 ! ! A30 A(15,8,17) 113.316 -DE/DX = 0.0 ! ! A31 A(7,17,8) 73.2782 -DE/DX = 0.0 ! ! A32 A(7,17,18) 107.0869 -DE/DX = 0.0 ! ! A33 A(7,17,19) 113.5445 -DE/DX = 0.0 ! ! A34 A(8,17,18) 107.1741 -DE/DX = 0.0 ! ! A35 A(8,17,19) 113.5789 -DE/DX = 0.0 ! ! A36 A(18,17,19) 128.5853 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.0525 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -169.8011 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 169.6987 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) -0.0499 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -1.4234 -DE/DX = 0.0 ! ! D6 D(2,1,6,12) 179.5587 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) -171.006 -DE/DX = 0.0 ! ! D8 D(7,1,6,12) 9.976 -DE/DX = 0.0 ! ! D9 D(2,1,7,13) 36.8675 -DE/DX = 0.0 ! ! D10 D(2,1,7,16) -163.9224 -DE/DX = 0.0 ! ! D11 D(2,1,7,17) -45.4201 -DE/DX = 0.0 ! ! D12 D(6,1,7,13) -153.7378 -DE/DX = 0.0 ! ! D13 D(6,1,7,16) 5.4723 -DE/DX = 0.0 ! ! D14 D(6,1,7,17) 123.9746 -DE/DX = 0.0 ! ! D15 D(1,2,3,4) 1.4979 -DE/DX = 0.0 ! ! D16 D(1,2,3,9) -179.4784 -DE/DX = 0.0 ! ! D17 D(8,2,3,4) 171.076 -DE/DX = 0.0 ! ! D18 D(8,2,3,9) -9.9003 -DE/DX = 0.0 ! ! D19 D(1,2,8,14) -36.8162 -DE/DX = 0.0 ! ! D20 D(1,2,8,15) 163.9755 -DE/DX = 0.0 ! ! D21 D(1,2,8,17) 45.4817 -DE/DX = 0.0 ! ! D22 D(3,2,8,14) 153.7935 -DE/DX = 0.0 ! ! D23 D(3,2,8,15) -5.4148 -DE/DX = 0.0 ! ! D24 D(3,2,8,17) -123.9086 -DE/DX = 0.0 ! ! D25 D(2,3,4,5) -1.5024 -DE/DX = 0.0 ! ! D26 D(2,3,4,10) 178.7827 -DE/DX = 0.0 ! ! D27 D(9,3,4,5) 179.5159 -DE/DX = 0.0 ! ! D28 D(9,3,4,10) -0.199 -DE/DX = 0.0 ! ! D29 D(3,4,5,6) -0.0137 -DE/DX = 0.0 ! ! D30 D(3,4,5,11) -179.7489 -DE/DX = 0.0 ! ! D31 D(10,4,5,6) 179.7118 -DE/DX = 0.0 ! ! D32 D(10,4,5,11) -0.0233 -DE/DX = 0.0 ! ! D33 D(4,5,6,1) 1.4947 -DE/DX = 0.0 ! ! D34 D(4,5,6,12) -179.5296 -DE/DX = 0.0 ! ! D35 D(11,5,6,1) -178.7804 -DE/DX = 0.0 ! ! D36 D(11,5,6,12) 0.1953 -DE/DX = 0.0 ! ! D37 D(1,7,17,8) 50.3965 -DE/DX = 0.0 ! ! D38 D(1,7,17,18) 153.7055 -DE/DX = 0.0 ! ! D39 D(1,7,17,19) -58.5506 -DE/DX = 0.0 ! ! D40 D(13,7,17,8) -73.8544 -DE/DX = 0.0 ! ! D41 D(13,7,17,18) 29.4546 -DE/DX = 0.0 ! ! D42 D(13,7,17,19) 177.1985 -DE/DX = 0.0 ! ! D43 D(16,7,17,8) 175.4529 -DE/DX = 0.0 ! ! D44 D(16,7,17,18) -81.2381 -DE/DX = 0.0 ! ! D45 D(16,7,17,19) 66.5058 -DE/DX = 0.0 ! ! D46 D(2,8,17,7) -50.4186 -DE/DX = 0.0 ! ! D47 D(2,8,17,18) -153.6134 -DE/DX = 0.0 ! ! D48 D(2,8,17,19) 58.4847 -DE/DX = 0.0 ! ! D49 D(14,8,17,7) 73.8536 -DE/DX = 0.0 ! ! D50 D(14,8,17,18) -29.3413 -DE/DX = 0.0 ! ! D51 D(14,8,17,19) -177.2431 -DE/DX = 0.0 ! ! D52 D(15,8,17,7) -175.4665 -DE/DX = 0.0 ! ! D53 D(15,8,17,18) 81.3387 -DE/DX = 0.0 ! ! D54 D(15,8,17,19) -66.5632 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.795969 -0.716578 -0.460884 2 6 0 0.812007 0.742576 -0.418741 3 6 0 1.999823 1.398105 0.113316 4 6 0 3.073513 0.684320 0.529799 5 6 0 3.057875 -0.762933 0.487302 6 6 0 1.969174 -1.427716 0.030594 7 6 0 -0.372542 -1.379045 -0.752140 8 6 0 -0.341200 1.446059 -0.671546 9 1 0 1.993737 2.487466 0.146559 10 1 0 3.970847 1.171528 0.909942 11 1 0 3.944386 -1.290864 0.837271 12 1 0 1.939645 -2.516760 -0.000328 13 1 0 -1.108879 -1.029274 -1.469487 14 1 0 -1.084532 1.154304 -1.407418 15 1 0 -0.431139 2.492184 -0.402146 16 1 0 -0.485622 -2.436562 -0.542621 17 16 0 -1.593404 0.006065 0.730697 18 8 0 -2.940837 0.032542 0.265569 19 8 0 -1.117644 -0.038139 2.072079 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459851 0.000000 3 C 2.500170 1.457296 0.000000 4 C 2.851521 2.453066 1.354901 0.000000 5 C 2.453043 2.851560 2.435041 1.447962 0.000000 6 C 1.457284 2.500221 2.827197 2.435049 1.354912 7 C 1.374450 2.452669 3.753624 4.216175 3.699131 8 C 2.452454 1.374294 2.469554 3.699154 4.216193 9 H 3.474123 2.181901 1.089885 2.136381 3.437090 10 H 3.940045 3.453646 2.137963 1.089536 2.180432 11 H 3.453627 3.940082 3.396467 2.180438 1.089537 12 H 2.181917 3.474178 3.916977 3.437092 2.136382 13 H 2.177960 2.816615 4.249878 4.942262 4.611052 14 H 2.816454 2.178041 3.447509 4.611186 4.942196 15 H 3.435898 2.146349 2.715195 4.052095 4.853877 16 H 2.146510 3.436002 4.616532 4.853600 4.051931 17 S 2.766077 2.765802 3.902591 4.720222 4.720698 18 O 3.879773 3.880240 5.128164 6.055331 6.055286 19 O 3.246243 3.246114 3.951980 4.523977 4.524578 6 7 8 9 10 6 C 0.000000 7 C 2.469550 0.000000 8 C 3.753586 2.826427 0.000000 9 H 3.916975 4.621346 2.684354 0.000000 10 H 3.396471 5.304052 4.601111 2.494676 0.000000 11 H 2.137971 4.601073 5.304104 4.307887 2.463606 12 H 1.089884 2.684368 4.621333 5.006673 4.307881 13 H 3.447232 1.085872 2.711699 4.960372 6.025680 14 H 4.249686 2.711858 1.085897 3.697014 5.561233 15 H 4.616749 3.887459 1.083994 2.486187 4.779455 16 H 2.715211 1.083987 3.887445 5.555920 5.915097 17 S 3.903566 2.368087 2.368097 4.400699 5.687822 18 O 5.127940 3.102329 3.103922 5.512789 7.034478 19 O 3.953104 3.213941 3.214528 4.446010 5.357854 11 12 13 14 15 11 H 0.000000 12 H 2.494671 0.000000 13 H 5.561030 3.696559 0.000000 14 H 6.025571 4.960067 2.184595 0.000000 15 H 5.915473 5.556221 3.741552 1.796501 0.000000 16 H 4.779299 2.486450 1.796661 3.741776 4.931048 17 S 5.688629 4.402440 2.479415 2.479706 2.969003 18 O 7.034525 5.512599 2.737506 2.739180 3.576907 19 O 5.358938 4.448084 3.677650 3.678304 3.604943 16 17 18 19 16 H 0.000000 17 S 2.968998 0.000000 18 O 3.574594 1.425700 0.000000 19 O 3.603962 1.423940 2.567587 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.656084 -0.730205 -0.644729 2 6 0 0.656118 0.729646 -0.645392 3 6 0 1.801507 1.413509 -0.058769 4 6 0 2.852850 0.724087 0.446337 5 6 0 2.853128 -0.723875 0.446315 6 6 0 1.801919 -1.413688 -0.058565 7 6 0 -0.485360 -1.413730 -0.989710 8 6 0 -0.484937 1.412696 -0.991972 9 1 0 1.783398 2.503243 -0.058637 10 1 0 3.719598 1.232065 0.867994 11 1 0 3.720240 -1.231541 0.867602 12 1 0 1.784337 -2.503430 -0.058656 13 1 0 -1.177522 -1.093258 -1.762580 14 1 0 -1.177059 1.091337 -1.764544 15 1 0 -0.601417 2.465218 -0.760302 16 1 0 -0.601965 -2.465828 -0.756212 17 16 0 -1.811003 0.000762 0.370334 18 8 0 -3.126157 -0.001222 -0.180108 19 8 0 -1.421519 0.001141 1.739972 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0055097 0.7010672 0.6545642 ********************************************************************** 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 -- -1.17909 -1.10951 -1.09179 -1.03165 -0.99731 Alpha occ. eigenvalues -- -0.91013 -0.85897 -0.78217 -0.73673 -0.73125 Alpha occ. eigenvalues -- -0.64087 -0.61987 -0.60118 -0.55495 -0.55254 Alpha occ. eigenvalues -- -0.54159 -0.53718 -0.53271 -0.52192 -0.51225 Alpha occ. eigenvalues -- -0.48192 -0.46679 -0.44361 -0.43514 -0.43166 Alpha occ. eigenvalues -- -0.41520 -0.39889 -0.32946 -0.32941 Alpha virt. eigenvalues -- -0.05485 -0.01558 0.01625 0.02778 0.04674 Alpha virt. eigenvalues -- 0.08206 0.10205 0.13078 0.13408 0.14857 Alpha virt. eigenvalues -- 0.15966 0.16993 0.17579 0.18357 0.19662 Alpha virt. eigenvalues -- 0.19752 0.20192 0.20425 0.20818 0.21388 Alpha virt. eigenvalues -- 0.21510 0.21532 0.22060 0.28954 0.29294 Alpha virt. eigenvalues -- 0.30123 0.30211 0.33742 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.948531 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.949031 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.172033 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.125623 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.125408 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.172285 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.412882 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.412417 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.844530 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.849766 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.849785 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.844494 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.824298 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.824342 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.834157 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.834092 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.659560 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.672839 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 C 0.000000 8 C 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 S 0.000000 18 O 0.000000 19 O 6.643926 Mulliken charges: 1 1 C 0.051469 2 C 0.050969 3 C -0.172033 4 C -0.125623 5 C -0.125408 6 C -0.172285 7 C -0.412882 8 C -0.412417 9 H 0.155470 10 H 0.150234 11 H 0.150215 12 H 0.155506 13 H 0.175702 14 H 0.175658 15 H 0.165843 16 H 0.165908 17 S 1.340440 18 O -0.672839 19 O -0.643926 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.051469 2 C 0.050969 3 C -0.016563 4 C 0.024612 5 C 0.024807 6 C -0.016779 7 C -0.071273 8 C -0.070916 17 S 1.340440 18 O -0.672839 19 O -0.643926 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.2210 Y= 0.0055 Z= -1.9539 Tot= 3.7673 N-N= 3.377087564676D+02 E-N=-6.035168563544D+02 KE=-3.434114678731D+01 1|1| IMPERIAL COLLEGE-CHWS-263|FTS|RPM6|ZDO|C8H8O2S1|SCC215|06-Nov-201 7|0||# opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=gri d=ultrafine||Title Card Required||0,1|C,0.7959694891,-0.7165776494,-0. 4608837198|C,0.8120067868,0.7425764351,-0.418741233|C,1.9998228459,1.3 98105128,0.1133164865|C,3.073512639,0.6843202021,0.5297990099|C,3.0578 749265,-0.7629333592,0.4873016244|C,1.9691738876,-1.4277155218,0.03059 36756|C,-0.3725422373,-1.3790445225,-0.7521399218|C,-0.3411997961,1.44 60589099,-0.6715463574|H,1.9937372784,2.4874657586,0.1465589234|H,3.97 08468948,1.17152798,0.9099416588|H,3.9443864337,-1.2908635504,0.837271 1214|H,1.9396452777,-2.516760085,-0.0003278709|H,-1.1088792936,-1.0292 735075,-1.4694867542|H,-1.0845324823,1.1543042262,-1.4074184339|H,-0.4 311391114,2.4921836291,-0.4021461785|H,-0.4856220011,-2.4365621801,-0. 5426210799|S,-1.593403732,0.0060647469,0.730697306|O,-2.9408368174,0.0 325416794,0.2655691375|O,-1.1176440383,-0.0381392794,2.072078846||Vers ion=EM64W-G09RevD.01|State=1-A|HF=0.0040019|RMSD=3.240e-009|RMSF=3.487 e-005|Dipole=1.2157466,0.0136839,-0.8476951|PG=C01 [X(C8H8O2S1)]||@ COLLEGE PROFESSOR: SOMEONE WHO TALKS IN OTHER PEOPLE'S SLEEP. Job cpu time: 0 days 0 hours 1 minutes 38.0 seconds. File lengths (MBytes): RWF= 29 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Mon Nov 06 15:41:17 2017. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "H:\y3c\exercise 3\ult solution\cheletropic ts.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.7959694891,-0.7165776494,-0.4608837198 C,0,0.8120067868,0.7425764351,-0.418741233 C,0,1.9998228459,1.398105128,0.1133164865 C,0,3.073512639,0.6843202021,0.5297990099 C,0,3.0578749265,-0.7629333592,0.4873016244 C,0,1.9691738876,-1.4277155218,0.0305936756 C,0,-0.3725422373,-1.3790445225,-0.7521399218 C,0,-0.3411997961,1.4460589099,-0.6715463574 H,0,1.9937372784,2.4874657586,0.1465589234 H,0,3.9708468948,1.17152798,0.9099416588 H,0,3.9443864337,-1.2908635504,0.8372711214 H,0,1.9396452777,-2.516760085,-0.0003278709 H,0,-1.1088792936,-1.0292735075,-1.4694867542 H,0,-1.0845324823,1.1543042262,-1.4074184339 H,0,-0.4311391114,2.4921836291,-0.4021461785 H,0,-0.4856220011,-2.4365621801,-0.5426210799 S,0,-1.593403732,0.0060647469,0.730697306 O,0,-2.9408368174,0.0325416794,0.2655691375 O,0,-1.1176440383,-0.0381392794,2.072078846 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4599 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4573 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.3744 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4573 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.3743 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.3549 calculate D2E/DX2 analytically ! ! R7 R(3,9) 1.0899 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.448 calculate D2E/DX2 analytically ! ! R9 R(4,10) 1.0895 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3549 calculate D2E/DX2 analytically ! ! R11 R(5,11) 1.0895 calculate D2E/DX2 analytically ! ! R12 R(6,12) 1.0899 calculate D2E/DX2 analytically ! ! R13 R(7,13) 1.0859 calculate D2E/DX2 analytically ! ! R14 R(7,16) 1.084 calculate D2E/DX2 analytically ! ! R15 R(7,17) 2.3681 calculate D2E/DX2 analytically ! ! R16 R(8,14) 1.0859 calculate D2E/DX2 analytically ! ! R17 R(8,15) 1.084 calculate D2E/DX2 analytically ! ! R18 R(8,17) 2.3681 calculate D2E/DX2 analytically ! ! R19 R(17,18) 1.4257 calculate D2E/DX2 analytically ! ! R20 R(17,19) 1.4239 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 117.9808 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 119.8158 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 121.3792 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 117.9762 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 119.8092 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 121.3899 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 121.4103 calculate D2E/DX2 analytically ! ! A8 A(2,3,9) 117.1418 calculate D2E/DX2 analytically ! ! A9 A(4,3,9) 121.4405 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 120.5959 calculate D2E/DX2 analytically ! ! A11 A(3,4,10) 121.623 calculate D2E/DX2 analytically ! ! A12 A(5,4,10) 117.7805 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 120.5957 calculate D2E/DX2 analytically ! ! A14 A(4,5,11) 117.781 calculate D2E/DX2 analytically ! ! A15 A(6,5,11) 121.6227 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 121.4085 calculate D2E/DX2 analytically ! ! A17 A(1,6,12) 117.1443 calculate D2E/DX2 analytically ! ! A18 A(5,6,12) 121.4397 calculate D2E/DX2 analytically ! ! A19 A(1,7,13) 124.1416 calculate D2E/DX2 analytically ! ! A20 A(1,7,16) 121.1946 calculate D2E/DX2 analytically ! ! A21 A(1,7,17) 91.3576 calculate D2E/DX2 analytically ! ! A22 A(13,7,16) 111.7893 calculate D2E/DX2 analytically ! ! A23 A(13,7,17) 82.8575 calculate D2E/DX2 analytically ! ! A24 A(16,7,17) 113.3166 calculate D2E/DX2 analytically ! ! A25 A(2,8,14) 124.1621 calculate D2E/DX2 analytically ! ! A26 A(2,8,15) 121.1921 calculate D2E/DX2 analytically ! ! A27 A(2,8,17) 91.3477 calculate D2E/DX2 analytically ! ! A28 A(14,8,15) 111.7718 calculate D2E/DX2 analytically ! ! A29 A(14,8,17) 82.8727 calculate D2E/DX2 analytically ! ! A30 A(15,8,17) 113.316 calculate D2E/DX2 analytically ! ! A31 A(7,17,8) 73.2782 calculate D2E/DX2 analytically ! ! A32 A(7,17,18) 107.0869 calculate D2E/DX2 analytically ! ! A33 A(7,17,19) 113.5445 calculate D2E/DX2 analytically ! ! A34 A(8,17,18) 107.1741 calculate D2E/DX2 analytically ! ! A35 A(8,17,19) 113.5789 calculate D2E/DX2 analytically ! ! A36 A(18,17,19) 128.5853 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -0.0525 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -169.8011 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 169.6987 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) -0.0499 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -1.4234 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,12) 179.5587 calculate D2E/DX2 analytically ! ! D7 D(7,1,6,5) -171.006 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,12) 9.976 calculate D2E/DX2 analytically ! ! D9 D(2,1,7,13) 36.8675 calculate D2E/DX2 analytically ! ! D10 D(2,1,7,16) -163.9224 calculate D2E/DX2 analytically ! ! D11 D(2,1,7,17) -45.4201 calculate D2E/DX2 analytically ! ! D12 D(6,1,7,13) -153.7378 calculate D2E/DX2 analytically ! ! D13 D(6,1,7,16) 5.4723 calculate D2E/DX2 analytically ! ! D14 D(6,1,7,17) 123.9746 calculate D2E/DX2 analytically ! ! D15 D(1,2,3,4) 1.4979 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,9) -179.4784 calculate D2E/DX2 analytically ! ! D17 D(8,2,3,4) 171.076 calculate D2E/DX2 analytically ! ! D18 D(8,2,3,9) -9.9003 calculate D2E/DX2 analytically ! ! D19 D(1,2,8,14) -36.8162 calculate D2E/DX2 analytically ! ! D20 D(1,2,8,15) 163.9755 calculate D2E/DX2 analytically ! ! D21 D(1,2,8,17) 45.4817 calculate D2E/DX2 analytically ! ! D22 D(3,2,8,14) 153.7935 calculate D2E/DX2 analytically ! ! D23 D(3,2,8,15) -5.4148 calculate D2E/DX2 analytically ! ! D24 D(3,2,8,17) -123.9086 calculate D2E/DX2 analytically ! ! D25 D(2,3,4,5) -1.5024 calculate D2E/DX2 analytically ! ! D26 D(2,3,4,10) 178.7827 calculate D2E/DX2 analytically ! ! D27 D(9,3,4,5) 179.5159 calculate D2E/DX2 analytically ! ! D28 D(9,3,4,10) -0.199 calculate D2E/DX2 analytically ! ! D29 D(3,4,5,6) -0.0137 calculate D2E/DX2 analytically ! ! D30 D(3,4,5,11) -179.7489 calculate D2E/DX2 analytically ! ! D31 D(10,4,5,6) 179.7118 calculate D2E/DX2 analytically ! ! D32 D(10,4,5,11) -0.0233 calculate D2E/DX2 analytically ! ! D33 D(4,5,6,1) 1.4947 calculate D2E/DX2 analytically ! ! D34 D(4,5,6,12) -179.5296 calculate D2E/DX2 analytically ! ! D35 D(11,5,6,1) -178.7804 calculate D2E/DX2 analytically ! ! D36 D(11,5,6,12) 0.1953 calculate D2E/DX2 analytically ! ! D37 D(1,7,17,8) 50.3965 calculate D2E/DX2 analytically ! ! D38 D(1,7,17,18) 153.7055 calculate D2E/DX2 analytically ! ! D39 D(1,7,17,19) -58.5506 calculate D2E/DX2 analytically ! ! D40 D(13,7,17,8) -73.8544 calculate D2E/DX2 analytically ! ! D41 D(13,7,17,18) 29.4546 calculate D2E/DX2 analytically ! ! D42 D(13,7,17,19) 177.1985 calculate D2E/DX2 analytically ! ! D43 D(16,7,17,8) 175.4529 calculate D2E/DX2 analytically ! ! D44 D(16,7,17,18) -81.2381 calculate D2E/DX2 analytically ! ! D45 D(16,7,17,19) 66.5058 calculate D2E/DX2 analytically ! ! D46 D(2,8,17,7) -50.4186 calculate D2E/DX2 analytically ! ! D47 D(2,8,17,18) -153.6134 calculate D2E/DX2 analytically ! ! D48 D(2,8,17,19) 58.4847 calculate D2E/DX2 analytically ! ! D49 D(14,8,17,7) 73.8536 calculate D2E/DX2 analytically ! ! D50 D(14,8,17,18) -29.3413 calculate D2E/DX2 analytically ! ! D51 D(14,8,17,19) -177.2431 calculate D2E/DX2 analytically ! ! D52 D(15,8,17,7) -175.4665 calculate D2E/DX2 analytically ! ! D53 D(15,8,17,18) 81.3387 calculate D2E/DX2 analytically ! ! D54 D(15,8,17,19) -66.5632 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. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.795969 -0.716578 -0.460884 2 6 0 0.812007 0.742576 -0.418741 3 6 0 1.999823 1.398105 0.113316 4 6 0 3.073513 0.684320 0.529799 5 6 0 3.057875 -0.762933 0.487302 6 6 0 1.969174 -1.427716 0.030594 7 6 0 -0.372542 -1.379045 -0.752140 8 6 0 -0.341200 1.446059 -0.671546 9 1 0 1.993737 2.487466 0.146559 10 1 0 3.970847 1.171528 0.909942 11 1 0 3.944386 -1.290864 0.837271 12 1 0 1.939645 -2.516760 -0.000328 13 1 0 -1.108879 -1.029274 -1.469487 14 1 0 -1.084532 1.154304 -1.407418 15 1 0 -0.431139 2.492184 -0.402146 16 1 0 -0.485622 -2.436562 -0.542621 17 16 0 -1.593404 0.006065 0.730697 18 8 0 -2.940837 0.032542 0.265569 19 8 0 -1.117644 -0.038139 2.072079 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459851 0.000000 3 C 2.500170 1.457296 0.000000 4 C 2.851521 2.453066 1.354901 0.000000 5 C 2.453043 2.851560 2.435041 1.447962 0.000000 6 C 1.457284 2.500221 2.827197 2.435049 1.354912 7 C 1.374450 2.452669 3.753624 4.216175 3.699131 8 C 2.452454 1.374294 2.469554 3.699154 4.216193 9 H 3.474123 2.181901 1.089885 2.136381 3.437090 10 H 3.940045 3.453646 2.137963 1.089536 2.180432 11 H 3.453627 3.940082 3.396467 2.180438 1.089537 12 H 2.181917 3.474178 3.916977 3.437092 2.136382 13 H 2.177960 2.816615 4.249878 4.942262 4.611052 14 H 2.816454 2.178041 3.447509 4.611186 4.942196 15 H 3.435898 2.146349 2.715195 4.052095 4.853877 16 H 2.146510 3.436002 4.616532 4.853600 4.051931 17 S 2.766077 2.765802 3.902591 4.720222 4.720698 18 O 3.879773 3.880240 5.128164 6.055331 6.055286 19 O 3.246243 3.246114 3.951980 4.523977 4.524578 6 7 8 9 10 6 C 0.000000 7 C 2.469550 0.000000 8 C 3.753586 2.826427 0.000000 9 H 3.916975 4.621346 2.684354 0.000000 10 H 3.396471 5.304052 4.601111 2.494676 0.000000 11 H 2.137971 4.601073 5.304104 4.307887 2.463606 12 H 1.089884 2.684368 4.621333 5.006673 4.307881 13 H 3.447232 1.085872 2.711699 4.960372 6.025680 14 H 4.249686 2.711858 1.085897 3.697014 5.561233 15 H 4.616749 3.887459 1.083994 2.486187 4.779455 16 H 2.715211 1.083987 3.887445 5.555920 5.915097 17 S 3.903566 2.368087 2.368097 4.400699 5.687822 18 O 5.127940 3.102329 3.103922 5.512789 7.034478 19 O 3.953104 3.213941 3.214528 4.446010 5.357854 11 12 13 14 15 11 H 0.000000 12 H 2.494671 0.000000 13 H 5.561030 3.696559 0.000000 14 H 6.025571 4.960067 2.184595 0.000000 15 H 5.915473 5.556221 3.741552 1.796501 0.000000 16 H 4.779299 2.486450 1.796661 3.741776 4.931048 17 S 5.688629 4.402440 2.479415 2.479706 2.969003 18 O 7.034525 5.512599 2.737506 2.739180 3.576907 19 O 5.358938 4.448084 3.677650 3.678304 3.604943 16 17 18 19 16 H 0.000000 17 S 2.968998 0.000000 18 O 3.574594 1.425700 0.000000 19 O 3.603962 1.423940 2.567587 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.656084 -0.730205 -0.644729 2 6 0 0.656118 0.729646 -0.645392 3 6 0 1.801507 1.413509 -0.058769 4 6 0 2.852850 0.724087 0.446337 5 6 0 2.853128 -0.723875 0.446315 6 6 0 1.801919 -1.413688 -0.058565 7 6 0 -0.485360 -1.413730 -0.989710 8 6 0 -0.484937 1.412696 -0.991972 9 1 0 1.783398 2.503243 -0.058637 10 1 0 3.719598 1.232065 0.867994 11 1 0 3.720240 -1.231541 0.867602 12 1 0 1.784337 -2.503430 -0.058656 13 1 0 -1.177522 -1.093258 -1.762580 14 1 0 -1.177059 1.091337 -1.764544 15 1 0 -0.601417 2.465218 -0.760302 16 1 0 -0.601965 -2.465828 -0.756212 17 16 0 -1.811003 0.000762 0.370334 18 8 0 -3.126157 -0.001222 -0.180108 19 8 0 -1.421519 0.001141 1.739972 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0055097 0.7010672 0.6545642 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.7087564676 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:\y3c\exercise 3\ult solution\cheletropic ts.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=1902639. 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) = 0.400189850308E-02 A.U. after 2 cycles NFock= 1 Conv=0.34D-09 -V/T= 1.0001 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=3.33D-01 Max=5.78D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=7.36D-02 Max=1.01D+00 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=2.29D-02 Max=1.78D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=6.93D-03 Max=8.30D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.30D-03 Max=1.37D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=2.84D-04 Max=2.73D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=1.09D-04 Max=9.00D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=2.58D-05 Max=2.75D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 60 RMS=4.67D-06 Max=3.81D-05 NDo= 60 LinEq1: Iter= 9 NonCon= 39 RMS=7.85D-07 Max=6.53D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 13 RMS=1.29D-07 Max=1.27D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=3.07D-08 Max=3.36D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=4.95D-09 Max=4.03D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. Isotropic polarizability for W= 0.000000 109.98 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 -- -1.17909 -1.10951 -1.09179 -1.03165 -0.99731 Alpha occ. eigenvalues -- -0.91013 -0.85897 -0.78217 -0.73673 -0.73125 Alpha occ. eigenvalues -- -0.64087 -0.61987 -0.60118 -0.55495 -0.55254 Alpha occ. eigenvalues -- -0.54159 -0.53718 -0.53271 -0.52192 -0.51225 Alpha occ. eigenvalues -- -0.48192 -0.46679 -0.44361 -0.43514 -0.43166 Alpha occ. eigenvalues -- -0.41520 -0.39889 -0.32946 -0.32941 Alpha virt. eigenvalues -- -0.05485 -0.01558 0.01625 0.02778 0.04674 Alpha virt. eigenvalues -- 0.08206 0.10205 0.13078 0.13408 0.14857 Alpha virt. eigenvalues -- 0.15966 0.16993 0.17579 0.18357 0.19662 Alpha virt. eigenvalues -- 0.19752 0.20192 0.20425 0.20818 0.21388 Alpha virt. eigenvalues -- 0.21510 0.21532 0.22060 0.28954 0.29294 Alpha virt. eigenvalues -- 0.30123 0.30211 0.33742 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.948531 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.949031 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.172033 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.125623 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.125408 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.172285 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.412882 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.412417 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.844530 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.849766 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.849785 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.844494 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.824298 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.824342 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.834157 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.834092 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.659560 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.672839 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 C 0.000000 8 C 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 S 0.000000 18 O 0.000000 19 O 6.643926 Mulliken charges: 1 1 C 0.051469 2 C 0.050969 3 C -0.172033 4 C -0.125623 5 C -0.125408 6 C -0.172285 7 C -0.412882 8 C -0.412417 9 H 0.155470 10 H 0.150234 11 H 0.150215 12 H 0.155506 13 H 0.175702 14 H 0.175658 15 H 0.165843 16 H 0.165908 17 S 1.340440 18 O -0.672839 19 O -0.643926 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.051469 2 C 0.050969 3 C -0.016563 4 C 0.024612 5 C 0.024807 6 C -0.016779 7 C -0.071273 8 C -0.070916 17 S 1.340440 18 O -0.672839 19 O -0.643926 APT charges: 1 1 C -0.081295 2 C -0.082802 3 C -0.166115 4 C -0.162013 5 C -0.161180 6 C -0.166694 7 C -0.265292 8 C -0.263886 9 H 0.178974 10 H 0.190480 11 H 0.190456 12 H 0.179037 13 H 0.123242 14 H 0.123186 15 H 0.220231 16 H 0.220320 17 S 1.671501 18 O -0.955950 19 O -0.792262 Sum of APT charges = -0.00006 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.081295 2 C -0.082802 3 C 0.012859 4 C 0.028466 5 C 0.029276 6 C 0.012343 7 C 0.078269 8 C 0.079531 17 S 1.671501 18 O -0.955950 19 O -0.792262 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.2210 Y= 0.0055 Z= -1.9539 Tot= 3.7673 N-N= 3.377087564676D+02 E-N=-6.035168563554D+02 KE=-3.434114678730D+01 Exact polarizability: 160.815 0.022 107.386 19.756 -0.008 61.752 Approx polarizability: 131.100 0.025 83.347 27.281 0.004 56.592 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 --- -486.8031 -0.8836 -0.1617 -0.0181 1.0534 2.3667 Low frequencies --- 3.3209 73.6363 77.7604 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 39.1750595 77.6670217 29.4745557 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 -- -486.8031 73.6362 77.7603 Red. masses -- 5.9715 7.6296 6.2026 Frc consts -- 0.8338 0.0244 0.0221 IR Inten -- 10.2363 3.4635 1.5917 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.05 -0.04 -0.03 0.00 -0.11 0.03 -0.04 -0.06 2 6 -0.04 0.05 -0.04 -0.03 0.00 -0.11 -0.03 -0.04 0.06 3 6 0.02 0.01 0.03 -0.10 0.00 0.02 -0.11 -0.05 0.21 4 6 -0.01 0.02 0.01 -0.19 0.00 0.21 -0.07 -0.04 0.13 5 6 -0.01 -0.02 0.01 -0.19 0.00 0.21 0.07 -0.04 -0.13 6 6 0.02 -0.01 0.03 -0.10 0.00 0.02 0.11 -0.05 -0.21 7 6 0.23 -0.16 -0.24 -0.03 0.01 -0.15 0.05 -0.07 -0.05 8 6 0.23 0.16 -0.24 -0.03 -0.01 -0.15 -0.05 -0.07 0.05 9 1 0.02 0.02 0.02 -0.08 0.00 -0.01 -0.20 -0.05 0.39 10 1 0.01 -0.01 0.01 -0.26 0.00 0.35 -0.12 -0.04 0.24 11 1 0.01 0.01 0.01 -0.26 0.00 0.35 0.12 -0.04 -0.24 12 1 0.02 -0.02 0.02 -0.09 0.00 -0.01 0.20 -0.05 -0.39 13 1 -0.16 0.06 0.21 -0.01 0.03 -0.16 -0.04 -0.04 0.05 14 1 -0.16 -0.06 0.21 -0.01 -0.03 -0.16 0.04 -0.04 -0.05 15 1 0.27 0.19 -0.38 -0.04 -0.01 -0.17 -0.10 -0.08 0.10 16 1 0.27 -0.20 -0.38 -0.05 0.01 -0.17 0.10 -0.08 -0.10 17 16 -0.16 0.00 0.17 0.10 0.00 -0.04 0.00 0.03 0.00 18 8 -0.04 0.00 -0.03 -0.02 0.00 0.25 0.00 -0.16 0.00 19 8 0.02 0.00 0.08 0.40 0.00 -0.12 0.00 0.42 0.00 4 5 6 A A A Frequencies -- 97.9175 149.9423 165.4307 Red. masses -- 6.5339 10.1558 4.0947 Frc consts -- 0.0369 0.1345 0.0660 IR Inten -- 4.4941 4.9950 16.4686 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.10 -0.01 0.04 0.00 0.17 -0.03 0.02 0.05 2 6 -0.05 -0.10 0.01 0.04 0.00 0.17 0.03 0.02 -0.05 3 6 -0.15 -0.01 0.08 0.07 0.00 0.12 -0.03 0.00 0.11 4 6 -0.09 0.08 0.06 0.18 0.00 -0.10 -0.04 -0.01 0.10 5 6 0.08 0.08 -0.06 0.18 0.00 -0.10 0.04 -0.01 -0.10 6 6 0.15 -0.01 -0.08 0.07 0.00 0.12 0.03 0.00 -0.11 7 6 0.09 -0.18 0.04 0.08 0.00 0.04 -0.12 0.05 0.25 8 6 -0.09 -0.18 -0.04 0.08 0.00 0.04 0.12 0.05 -0.25 9 1 -0.28 -0.01 0.16 0.03 0.00 0.22 -0.08 0.00 0.23 10 1 -0.16 0.14 0.13 0.25 0.00 -0.24 -0.10 -0.02 0.25 11 1 0.16 0.14 -0.13 0.25 0.00 -0.25 0.10 -0.02 -0.25 12 1 0.28 -0.01 -0.16 0.03 0.00 0.21 0.08 0.00 -0.23 13 1 0.01 -0.22 0.10 0.17 0.00 -0.03 -0.11 -0.07 0.19 14 1 -0.01 -0.22 -0.10 0.17 0.00 -0.03 0.11 -0.07 -0.18 15 1 -0.17 -0.18 -0.07 0.07 0.00 0.03 0.14 0.08 -0.40 16 1 0.17 -0.18 0.07 0.06 0.00 0.03 -0.14 0.08 0.40 17 16 0.00 0.01 0.00 -0.21 0.00 -0.17 0.00 0.08 0.00 18 8 0.00 0.45 0.00 -0.38 0.00 0.25 0.00 -0.11 0.00 19 8 0.00 -0.12 0.00 0.17 0.00 -0.27 0.00 -0.15 0.00 7 8 9 A A A Frequencies -- 227.6414 241.4269 287.7081 Red. masses -- 5.2889 13.2236 3.8473 Frc consts -- 0.1615 0.4541 0.1876 IR Inten -- 5.2570 83.8683 24.9484 Atom AN X Y Z X Y Z X Y Z 1 6 -0.13 -0.01 0.15 -0.04 0.11 0.03 0.03 0.01 0.01 2 6 -0.13 0.00 0.15 0.04 0.11 -0.03 0.03 -0.01 0.01 3 6 -0.14 0.01 0.18 0.06 0.04 0.04 -0.04 0.01 0.11 4 6 0.01 0.00 -0.15 0.01 -0.02 0.06 0.03 0.00 -0.05 5 6 0.01 0.00 -0.15 -0.01 -0.02 -0.06 0.03 0.00 -0.05 6 6 -0.14 -0.01 0.18 -0.06 0.04 -0.04 -0.04 -0.01 0.11 7 6 -0.04 -0.05 -0.03 -0.15 0.15 0.18 0.01 0.13 -0.18 8 6 -0.04 0.04 -0.03 0.15 0.15 -0.19 0.01 -0.13 -0.18 9 1 -0.24 0.00 0.37 0.08 0.04 0.11 -0.12 0.01 0.26 10 1 0.09 0.00 -0.32 -0.01 -0.07 0.15 0.06 0.00 -0.11 11 1 0.09 0.00 -0.32 0.01 -0.07 -0.15 0.06 0.00 -0.11 12 1 -0.24 0.00 0.38 -0.09 0.04 -0.10 -0.12 -0.01 0.26 13 1 -0.02 -0.01 -0.03 0.02 0.05 -0.04 0.15 0.28 -0.25 14 1 -0.02 0.01 -0.03 -0.02 0.04 0.03 0.15 -0.28 -0.25 15 1 -0.02 0.07 -0.11 0.17 0.17 -0.30 -0.11 -0.11 -0.33 16 1 -0.02 -0.07 -0.12 -0.17 0.17 0.29 -0.11 0.11 -0.33 17 16 0.06 0.00 0.01 0.00 -0.50 0.00 0.08 0.00 -0.02 18 8 0.16 0.00 -0.19 0.00 0.27 0.00 -0.01 0.00 0.17 19 8 0.20 0.00 -0.04 0.00 0.28 0.00 -0.20 0.00 0.08 10 11 12 A A A Frequencies -- 366.2430 410.2614 442.4860 Red. masses -- 3.6315 2.5421 2.6366 Frc consts -- 0.2870 0.2521 0.3042 IR Inten -- 43.4587 0.5058 0.9945 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.00 0.04 0.03 0.14 -0.06 -0.01 0.10 0.07 2 6 0.05 0.00 0.04 -0.03 0.14 0.06 0.01 0.10 -0.08 3 6 0.06 0.02 -0.03 0.03 0.02 0.08 0.08 0.01 -0.10 4 6 0.03 0.00 0.03 0.06 -0.08 -0.09 -0.07 -0.07 0.14 5 6 0.03 0.00 0.03 -0.06 -0.09 0.09 0.07 -0.07 -0.14 6 6 0.06 -0.02 -0.03 -0.03 0.02 -0.08 -0.08 0.01 0.10 7 6 -0.07 0.22 -0.04 0.11 -0.04 0.07 0.11 -0.03 -0.02 8 6 -0.07 -0.22 -0.04 -0.11 -0.04 -0.07 -0.11 -0.03 0.02 9 1 0.10 0.02 -0.12 0.12 0.02 0.15 0.20 0.01 -0.14 10 1 0.03 -0.01 0.04 0.19 -0.14 -0.29 -0.22 -0.10 0.49 11 1 0.03 0.00 0.04 -0.19 -0.14 0.29 0.22 -0.10 -0.49 12 1 0.10 -0.02 -0.13 -0.12 0.02 -0.15 -0.20 0.01 0.14 13 1 0.05 0.46 -0.06 -0.06 -0.26 0.14 0.10 -0.13 -0.04 14 1 0.05 -0.46 -0.06 0.06 -0.26 -0.14 -0.10 -0.13 0.04 15 1 -0.27 -0.21 -0.21 -0.35 -0.06 -0.18 -0.21 -0.03 -0.03 16 1 -0.26 0.21 -0.21 0.35 -0.06 0.18 0.21 -0.03 0.03 17 16 -0.11 0.00 0.09 0.00 0.00 0.00 0.00 0.01 0.00 18 8 0.00 0.00 -0.14 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.14 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 13 14 15 A A A Frequencies -- 449.2951 486.3501 558.3609 Red. masses -- 2.9830 4.8314 6.7786 Frc consts -- 0.3548 0.6733 1.2452 IR Inten -- 47.0998 0.3627 1.1514 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 -0.01 0.23 -0.18 -0.02 -0.09 0.16 -0.02 0.05 2 6 -0.10 0.01 0.23 0.18 -0.02 0.09 0.16 0.02 0.05 3 6 0.05 0.03 -0.11 0.16 0.11 0.05 -0.05 0.35 -0.01 4 6 -0.04 0.00 0.03 0.14 0.13 0.10 -0.25 0.02 -0.12 5 6 -0.04 0.00 0.03 -0.14 0.13 -0.10 -0.25 -0.02 -0.12 6 6 0.05 -0.03 -0.11 -0.16 0.11 -0.05 -0.05 -0.35 -0.01 7 6 0.00 -0.03 -0.04 -0.12 -0.17 -0.06 0.14 0.05 0.08 8 6 0.00 0.03 -0.04 0.12 -0.17 0.06 0.14 -0.05 0.08 9 1 0.24 0.03 -0.49 0.08 0.10 -0.02 -0.06 0.33 0.03 10 1 0.01 -0.01 -0.05 0.17 -0.02 0.19 -0.14 -0.20 -0.05 11 1 0.01 0.01 -0.06 -0.17 -0.02 -0.19 -0.14 0.20 -0.05 12 1 0.24 -0.03 -0.49 -0.09 0.10 0.02 -0.06 -0.33 0.03 13 1 0.02 0.09 -0.01 -0.28 -0.35 0.03 0.15 0.06 0.08 14 1 0.02 -0.09 -0.01 0.28 -0.35 -0.03 0.15 -0.06 0.08 15 1 0.05 0.09 -0.30 -0.09 -0.19 0.00 0.12 -0.06 0.10 16 1 0.06 -0.09 -0.30 0.09 -0.19 0.00 0.12 0.06 0.10 17 16 0.05 0.00 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.02 0.00 0.04 0.00 0.00 0.00 -0.01 0.00 0.00 19 8 -0.04 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 16 17 18 A A A Frequencies -- 708.2687 729.3592 741.2313 Red. masses -- 3.1348 1.1333 1.0747 Frc consts -- 0.9265 0.3552 0.3479 IR Inten -- 0.0288 3.3444 0.0048 Atom AN X Y Z X Y Z X Y Z 1 6 -0.12 0.03 0.26 0.00 0.00 0.01 0.01 0.00 -0.02 2 6 0.12 0.03 -0.26 0.00 0.00 0.01 -0.01 0.00 0.02 3 6 0.00 0.02 0.04 -0.02 -0.01 0.02 0.01 0.00 0.01 4 6 0.04 0.00 -0.06 -0.01 0.00 0.01 0.02 0.01 0.00 5 6 -0.04 0.00 0.06 -0.01 0.00 0.01 -0.02 0.01 0.00 6 6 0.00 0.02 -0.04 -0.02 0.01 0.02 -0.01 0.00 -0.01 7 6 0.02 -0.04 -0.03 0.02 -0.02 -0.05 0.02 -0.01 -0.04 8 6 -0.02 -0.04 0.03 0.02 0.02 -0.05 -0.02 -0.01 0.04 9 1 -0.20 0.01 0.53 0.09 0.00 -0.22 -0.02 0.00 0.06 10 1 0.06 -0.03 -0.07 0.09 0.00 -0.21 0.02 -0.01 0.01 11 1 -0.06 -0.03 0.07 0.09 0.00 -0.21 -0.02 -0.01 -0.01 12 1 0.20 0.01 -0.53 0.09 0.00 -0.22 0.02 0.00 -0.06 13 1 0.16 0.06 -0.12 0.27 -0.15 -0.31 0.28 -0.17 -0.34 14 1 -0.16 0.06 0.12 0.27 0.15 -0.32 -0.28 -0.17 0.34 15 1 0.02 -0.06 0.17 -0.19 -0.10 0.38 0.22 0.13 -0.45 16 1 -0.02 -0.06 -0.17 -0.18 0.10 0.38 -0.22 0.13 0.45 17 16 0.00 0.00 0.00 -0.02 0.00 0.02 0.00 0.01 0.00 18 8 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.01 0.00 0.03 0.00 0.00 0.00 19 20 21 A A A Frequencies -- 812.9940 820.6177 859.4981 Red. masses -- 1.2594 5.6174 2.7375 Frc consts -- 0.4904 2.2288 1.1915 IR Inten -- 73.9843 2.3810 6.3406 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 -0.05 0.11 -0.01 0.05 0.03 0.13 0.05 2 6 0.02 0.00 -0.05 -0.11 -0.01 -0.05 0.03 -0.13 0.05 3 6 -0.03 0.00 0.06 0.06 -0.22 0.03 -0.09 -0.14 -0.05 4 6 -0.02 0.00 0.05 0.27 0.16 0.13 -0.05 -0.03 -0.03 5 6 -0.02 0.00 0.05 -0.27 0.16 -0.13 -0.05 0.03 -0.03 6 6 -0.03 0.00 0.06 -0.06 -0.22 -0.03 -0.09 0.14 -0.05 7 6 0.00 0.03 0.02 0.14 0.05 0.08 0.10 0.10 0.03 8 6 0.00 -0.03 0.02 -0.14 0.05 -0.08 0.10 -0.10 0.03 9 1 0.12 0.00 -0.26 -0.06 -0.20 -0.08 -0.20 -0.14 -0.09 10 1 0.24 0.00 -0.49 0.29 0.05 0.14 -0.14 0.10 0.00 11 1 0.24 0.00 -0.49 -0.30 0.05 -0.14 -0.14 -0.10 0.00 12 1 0.12 0.00 -0.26 0.06 -0.20 0.09 -0.20 0.14 -0.09 13 1 -0.20 0.04 0.20 0.22 0.25 0.07 0.13 -0.14 -0.07 14 1 -0.20 -0.04 0.20 -0.22 0.25 -0.08 0.13 0.14 -0.07 15 1 0.13 0.02 -0.11 -0.06 0.03 0.09 0.53 -0.03 -0.04 16 1 0.13 -0.02 -0.11 0.06 0.03 -0.09 0.53 0.03 -0.04 17 16 0.01 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 0.01 18 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 -0.01 19 8 -0.01 0.00 -0.02 0.00 0.00 0.00 0.01 0.00 0.02 22 23 24 A A A Frequencies -- 894.3013 944.5270 955.8924 Red. masses -- 1.4649 1.5140 1.6194 Frc consts -- 0.6903 0.7958 0.8718 IR Inten -- 1.1345 5.6550 7.1824 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 0.06 0.02 -0.01 -0.01 -0.04 0.02 0.05 2 6 0.03 0.00 -0.06 0.02 0.01 -0.01 0.04 0.02 -0.05 3 6 -0.03 0.03 0.10 -0.02 -0.06 -0.05 -0.04 -0.09 0.00 4 6 -0.03 -0.01 0.06 -0.04 -0.02 0.02 -0.02 0.02 0.04 5 6 0.03 -0.01 -0.06 -0.04 0.02 0.02 0.02 0.02 -0.03 6 6 0.03 0.03 -0.10 -0.02 0.06 -0.05 0.04 -0.09 0.00 7 6 0.01 -0.03 0.01 0.05 -0.07 0.07 -0.04 0.07 -0.07 8 6 -0.01 -0.03 -0.01 0.05 0.07 0.07 0.04 0.07 0.07 9 1 0.27 0.03 -0.48 -0.13 -0.06 0.15 -0.05 -0.08 -0.11 10 1 0.16 -0.03 -0.31 0.04 0.04 -0.22 0.03 0.14 -0.20 11 1 -0.16 -0.03 0.31 0.04 -0.04 -0.22 -0.02 0.14 0.20 12 1 -0.27 0.03 0.48 -0.13 0.06 0.15 0.05 -0.08 0.12 13 1 0.14 0.08 -0.08 0.30 0.39 -0.01 -0.30 -0.39 0.01 14 1 -0.14 0.08 0.08 0.30 -0.39 -0.01 0.30 -0.38 -0.01 15 1 0.11 -0.02 0.06 -0.32 0.05 -0.20 -0.33 0.06 -0.21 16 1 -0.11 -0.02 -0.06 -0.31 -0.05 -0.20 0.33 0.06 0.21 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.02 0.00 0.01 0.00 0.00 0.00 19 8 0.00 0.00 0.00 -0.01 0.00 -0.03 0.00 0.00 0.00 25 26 27 A A A Frequencies -- 956.6316 976.1829 985.6407 Red. masses -- 1.6690 2.8989 1.6946 Frc consts -- 0.8999 1.6276 0.9699 IR Inten -- 21.4301 194.7549 0.0195 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.01 -0.03 0.02 0.05 -0.01 0.00 0.03 2 6 -0.01 0.00 0.01 -0.03 -0.02 0.05 0.01 0.00 -0.03 3 6 0.06 0.04 -0.08 0.04 0.00 -0.07 -0.05 -0.01 0.08 4 6 -0.02 0.01 0.07 -0.02 0.01 0.04 0.06 0.00 -0.13 5 6 -0.02 -0.01 0.07 -0.02 -0.01 0.04 -0.06 0.00 0.13 6 6 0.06 -0.04 -0.08 0.04 0.00 -0.07 0.05 -0.01 -0.08 7 6 -0.04 0.00 -0.02 0.03 0.05 -0.06 -0.01 0.01 -0.01 8 6 -0.04 0.00 -0.02 0.03 -0.05 -0.05 0.01 0.01 0.01 9 1 -0.17 0.03 0.43 -0.19 -0.01 0.31 0.15 -0.01 -0.33 10 1 0.19 -0.03 -0.32 0.08 0.01 -0.17 -0.26 0.03 0.51 11 1 0.19 0.03 -0.32 0.08 -0.01 -0.17 0.26 0.03 -0.51 12 1 -0.17 -0.03 0.43 -0.19 0.01 0.30 -0.15 -0.01 0.33 13 1 0.04 -0.21 -0.16 -0.25 -0.06 0.17 -0.02 -0.07 -0.03 14 1 0.03 0.22 -0.16 -0.25 0.05 0.17 0.02 -0.07 0.03 15 1 0.18 0.05 -0.07 -0.02 -0.15 0.39 -0.06 0.00 -0.02 16 1 0.18 -0.05 -0.08 -0.02 0.15 0.39 0.06 0.00 0.02 17 16 0.01 0.00 -0.01 -0.05 0.00 0.04 0.00 0.00 0.00 18 8 -0.07 0.00 -0.04 0.19 0.00 0.09 0.00 0.00 0.00 19 8 0.03 0.00 0.09 -0.07 0.00 -0.20 0.00 0.00 0.00 28 29 30 A A A Frequencies -- 1025.0763 1049.0514 1103.5286 Red. masses -- 1.7328 1.1966 1.8015 Frc consts -- 1.0728 0.7759 1.2926 IR Inten -- 38.3692 2.1954 3.3091 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 -0.03 0.00 0.00 0.03 -0.01 0.04 -0.01 2 6 0.01 0.00 -0.03 0.00 0.00 -0.03 -0.01 -0.04 -0.01 3 6 0.01 0.03 0.02 0.00 0.01 0.01 -0.02 0.06 -0.01 4 6 0.01 0.00 0.00 0.01 0.00 0.00 0.08 0.15 0.03 5 6 0.01 0.00 0.00 0.00 0.00 0.00 0.08 -0.15 0.03 6 6 0.01 -0.03 0.02 0.00 0.01 -0.01 -0.02 -0.06 -0.01 7 6 -0.07 -0.02 0.04 0.06 -0.02 -0.06 0.00 -0.01 0.01 8 6 -0.07 0.02 0.04 -0.06 -0.02 0.06 0.00 0.01 0.01 9 1 0.09 0.03 -0.05 0.03 0.01 -0.01 -0.53 0.06 -0.27 10 1 0.02 -0.05 0.03 0.01 -0.03 0.02 -0.02 0.31 -0.01 11 1 0.02 0.05 0.03 -0.01 -0.03 -0.02 -0.02 -0.31 -0.01 12 1 0.09 -0.03 -0.05 -0.03 0.01 0.01 -0.53 -0.06 -0.27 13 1 0.30 -0.19 -0.35 -0.32 0.22 0.38 0.05 0.03 -0.02 14 1 0.30 0.19 -0.35 0.32 0.22 -0.38 0.05 -0.03 -0.02 15 1 0.25 0.14 -0.35 0.29 0.11 -0.31 -0.04 0.01 -0.03 16 1 0.25 -0.15 -0.36 -0.29 0.11 0.31 -0.04 -0.01 -0.03 17 16 -0.06 0.00 0.04 0.00 -0.01 0.00 0.00 0.00 0.00 18 8 0.11 0.00 0.05 0.00 0.00 0.00 0.00 0.00 0.00 19 8 -0.03 0.00 -0.09 0.00 0.00 0.00 0.00 0.00 0.00 31 32 33 A A A Frequencies -- 1165.0192 1193.3650 1223.1987 Red. masses -- 1.3487 1.0583 17.7624 Frc consts -- 1.0785 0.8880 15.6583 IR Inten -- 11.2396 1.5643 220.8335 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.07 -0.03 0.02 -0.04 0.01 0.00 0.01 0.01 2 6 0.04 0.07 0.03 0.02 0.04 0.01 0.00 0.00 0.01 3 6 0.00 -0.07 0.00 -0.02 0.01 -0.01 0.00 0.01 0.00 4 6 -0.01 0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.00 5 6 0.01 0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.00 6 6 0.00 -0.07 0.00 -0.02 -0.01 -0.01 0.00 -0.01 0.00 7 6 -0.01 -0.05 0.01 -0.01 0.00 0.00 -0.02 -0.01 -0.01 8 6 0.01 -0.05 -0.01 -0.01 0.00 0.00 -0.02 0.01 -0.01 9 1 0.30 -0.05 0.15 0.26 0.02 0.13 0.00 0.01 0.02 10 1 -0.24 0.51 -0.11 -0.26 0.57 -0.13 -0.01 0.02 0.01 11 1 0.24 0.51 0.11 -0.26 -0.57 -0.13 -0.01 -0.02 0.01 12 1 -0.30 -0.06 -0.15 0.26 -0.02 0.13 0.00 -0.01 0.02 13 1 0.03 0.05 -0.01 -0.01 -0.04 -0.01 0.13 -0.13 -0.19 14 1 -0.03 0.05 0.01 -0.01 0.04 -0.01 0.13 0.13 -0.19 15 1 0.17 -0.03 0.06 0.03 0.00 0.00 0.05 0.02 -0.02 16 1 -0.17 -0.03 -0.06 0.03 0.00 0.00 0.05 -0.02 -0.02 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.32 0.00 0.38 18 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.49 0.00 -0.20 19 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.15 0.00 -0.54 34 35 36 A A A Frequencies -- 1268.8074 1304.6860 1314.1082 Red. masses -- 1.3218 1.1456 1.1769 Frc consts -- 1.2537 1.1489 1.1974 IR Inten -- 0.0138 13.4075 56.0708 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.08 -0.03 -0.02 -0.05 0.00 -0.06 0.01 -0.03 2 6 0.05 0.08 0.03 0.01 -0.05 0.00 -0.06 -0.01 -0.03 3 6 0.01 -0.03 0.00 0.04 0.03 0.02 -0.01 0.02 0.00 4 6 0.00 -0.03 0.00 0.00 -0.02 0.00 0.01 0.05 0.01 5 6 0.00 -0.03 0.00 0.00 -0.02 0.00 0.01 -0.05 0.01 6 6 -0.01 -0.03 0.00 -0.04 0.03 -0.02 -0.01 -0.02 0.00 7 6 0.00 -0.03 0.01 -0.01 0.00 -0.01 -0.02 -0.01 0.00 8 6 0.00 -0.03 -0.01 0.01 0.00 0.01 -0.02 0.01 0.00 9 1 -0.61 -0.04 -0.29 0.00 0.02 0.00 0.18 0.02 0.09 10 1 -0.05 0.07 -0.02 -0.10 0.20 -0.05 0.05 -0.03 0.02 11 1 0.05 0.07 0.02 0.10 0.20 0.05 0.05 0.03 0.02 12 1 0.61 -0.04 0.29 0.00 0.02 0.00 0.18 -0.02 0.09 13 1 0.05 0.12 0.00 0.15 0.39 0.02 0.19 0.45 0.00 14 1 -0.05 0.12 0.00 -0.15 0.39 -0.02 0.19 -0.45 0.00 15 1 0.07 -0.01 0.00 -0.43 0.01 -0.28 0.38 -0.01 0.26 16 1 -0.07 -0.01 0.00 0.43 0.01 0.28 0.38 0.01 0.26 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 38 39 A A A Frequencies -- 1354.7763 1381.9211 1449.3345 Red. masses -- 2.0056 1.9513 6.6482 Frc consts -- 2.1689 2.1955 8.2280 IR Inten -- 0.1102 1.9215 28.9031 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.08 -0.04 -0.05 0.07 -0.02 -0.17 0.36 -0.08 2 6 0.06 0.08 0.04 -0.05 -0.07 -0.02 -0.17 -0.36 -0.08 3 6 -0.10 -0.08 -0.05 -0.06 0.00 -0.03 0.19 0.11 0.10 4 6 -0.04 0.07 -0.02 0.02 0.15 0.01 -0.03 -0.17 -0.02 5 6 0.04 0.07 0.02 0.02 -0.15 0.01 -0.03 0.17 -0.02 6 6 0.10 -0.08 0.05 -0.06 0.00 -0.03 0.19 -0.11 0.10 7 6 -0.06 -0.06 -0.01 0.07 0.04 0.03 0.04 -0.02 0.02 8 6 0.06 -0.06 0.01 0.07 -0.04 0.04 0.04 0.02 0.02 9 1 0.19 -0.05 0.09 0.47 0.02 0.23 0.02 0.04 0.00 10 1 0.20 -0.45 0.10 0.13 -0.14 0.06 -0.22 0.31 -0.11 11 1 -0.20 -0.45 -0.10 0.13 0.14 0.06 -0.22 -0.31 -0.11 12 1 -0.19 -0.05 -0.09 0.47 -0.02 0.23 0.02 -0.04 0.00 13 1 0.10 0.31 -0.02 -0.01 -0.21 -0.01 0.02 0.07 0.02 14 1 -0.10 0.31 0.02 -0.01 0.21 -0.01 0.02 -0.07 0.02 15 1 -0.17 -0.04 -0.14 -0.26 -0.04 -0.17 -0.26 -0.03 -0.10 16 1 0.17 -0.04 0.14 -0.26 0.04 -0.17 -0.26 0.03 -0.10 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 1532.1027 1640.3112 1651.9806 Red. masses -- 7.0084 9.5785 9.8634 Frc consts -- 9.6928 15.1844 15.8595 IR Inten -- 73.3624 3.5698 2.3470 Atom AN X Y Z X Y Z X Y Z 1 6 0.28 0.26 0.09 0.43 0.17 0.16 -0.14 -0.06 -0.05 2 6 0.28 -0.26 0.09 -0.43 0.17 -0.16 -0.15 0.07 -0.05 3 6 -0.16 0.05 -0.07 0.00 0.05 0.00 -0.29 0.21 -0.14 4 6 0.08 -0.02 0.04 0.08 -0.05 0.04 0.28 -0.32 0.14 5 6 0.08 0.02 0.04 -0.09 -0.06 -0.04 0.28 0.32 0.14 6 6 -0.16 -0.05 -0.07 0.00 0.05 0.01 -0.29 -0.21 -0.14 7 6 -0.17 -0.19 -0.11 -0.31 -0.19 -0.11 0.13 0.07 0.05 8 6 -0.17 0.19 -0.11 0.30 -0.19 0.11 0.13 -0.08 0.05 9 1 0.24 0.04 0.09 -0.09 0.03 -0.03 -0.04 0.18 -0.01 10 1 0.10 -0.08 0.04 0.00 0.12 0.01 0.19 -0.04 0.10 11 1 0.10 0.08 0.04 0.00 0.12 -0.01 0.19 0.04 0.10 12 1 0.24 -0.04 0.09 0.09 0.04 0.03 -0.04 -0.18 -0.01 13 1 -0.24 0.21 0.14 -0.18 0.11 -0.07 0.08 -0.04 0.04 14 1 -0.24 -0.21 0.14 0.18 0.12 0.07 0.08 0.04 0.04 15 1 -0.09 0.12 0.06 -0.06 -0.17 -0.06 -0.01 -0.07 -0.03 16 1 -0.09 -0.12 0.06 0.06 -0.17 0.06 -0.01 0.06 -0.03 17 16 -0.02 0.00 0.02 0.00 0.01 0.00 0.00 0.00 0.00 18 8 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1729.2943 2698.7389 2702.1394 Red. masses -- 9.5874 1.0940 1.0953 Frc consts -- 16.8922 4.6943 4.7117 IR Inten -- 0.4857 17.2168 90.0578 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 0.00 0.04 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.10 0.00 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.37 -0.16 0.18 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.33 0.22 -0.16 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.33 0.22 0.16 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.37 -0.16 -0.18 0.00 0.00 0.00 0.00 0.00 0.00 7 6 -0.01 -0.02 -0.01 -0.03 0.04 -0.04 -0.03 0.04 -0.04 8 6 0.01 -0.02 0.01 0.03 0.04 0.04 -0.03 -0.04 -0.04 9 1 -0.08 -0.17 -0.03 0.00 0.03 0.00 0.00 -0.02 0.00 10 1 -0.03 -0.27 -0.02 -0.01 -0.01 0.00 0.00 0.00 0.00 11 1 0.03 -0.27 0.02 0.01 -0.01 0.00 0.00 0.00 0.00 12 1 0.08 -0.17 0.03 0.00 0.03 0.00 0.00 0.03 0.00 13 1 -0.01 0.00 0.02 0.39 -0.15 0.42 0.39 -0.14 0.42 14 1 0.01 0.00 -0.02 -0.39 -0.15 -0.43 0.38 0.14 0.41 15 1 -0.01 -0.02 0.00 0.07 -0.37 -0.07 -0.07 0.38 0.07 16 1 0.01 -0.02 0.00 -0.07 -0.36 0.06 -0.07 -0.39 0.07 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 2744.0460 2748.4359 2753.7232 Red. masses -- 1.0696 1.0690 1.0716 Frc consts -- 4.7450 4.7575 4.7878 IR Inten -- 43.3035 53.3057 58.9752 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 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 -0.03 0.00 0.00 -0.04 0.00 0.00 -0.04 0.00 4 6 0.03 0.02 0.02 0.03 0.01 0.01 -0.03 -0.02 -0.01 5 6 -0.03 0.02 -0.02 0.03 -0.01 0.01 0.03 -0.02 0.01 6 6 0.00 -0.03 0.00 0.00 0.04 0.00 0.00 -0.04 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 9 1 -0.01 0.46 0.00 -0.01 0.57 0.00 -0.01 0.51 0.00 10 1 -0.42 -0.24 -0.21 -0.33 -0.19 -0.16 0.36 0.20 0.17 11 1 0.43 -0.24 0.21 -0.33 0.19 -0.16 -0.36 0.20 -0.17 12 1 0.01 0.46 0.00 -0.01 -0.57 0.00 0.01 0.51 0.00 13 1 -0.02 0.01 -0.02 0.03 -0.01 0.03 -0.08 0.04 -0.09 14 1 0.02 0.01 0.02 0.03 0.01 0.03 0.08 0.04 0.09 15 1 0.00 0.01 0.00 0.00 -0.03 -0.01 0.02 -0.16 -0.04 16 1 0.00 0.01 0.00 0.00 0.03 -0.01 -0.02 -0.16 0.04 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 2761.0226 2761.6644 2770.5966 Red. masses -- 1.0554 1.0757 1.0577 Frc consts -- 4.7404 4.8336 4.7839 IR Inten -- 421.2964 249.2480 21.1399 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 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 -0.01 0.00 0.00 -0.03 0.00 0.00 -0.02 0.00 4 6 -0.01 -0.01 0.00 -0.04 -0.02 -0.02 -0.01 -0.01 -0.01 5 6 0.01 -0.01 0.00 -0.04 0.02 -0.02 -0.01 0.01 -0.01 6 6 0.00 -0.01 0.00 0.00 0.03 0.00 0.00 0.02 0.00 7 6 -0.02 -0.04 -0.01 -0.01 -0.01 -0.01 0.02 0.03 0.01 8 6 0.02 -0.03 0.01 -0.01 0.01 -0.01 0.02 -0.03 0.01 9 1 0.00 0.16 0.00 -0.01 0.35 0.00 0.00 0.20 0.00 10 1 0.11 0.06 0.05 0.43 0.25 0.21 0.16 0.09 0.08 11 1 -0.09 0.05 -0.05 0.43 -0.25 0.21 0.16 -0.09 0.08 12 1 0.00 0.15 0.00 -0.01 -0.36 0.00 0.00 -0.20 0.00 13 1 0.23 -0.11 0.26 0.10 -0.05 0.12 -0.23 0.11 -0.26 14 1 -0.22 -0.11 -0.25 0.11 0.05 0.13 -0.23 -0.11 -0.26 15 1 -0.07 0.55 0.12 0.03 -0.24 -0.05 -0.06 0.52 0.12 16 1 0.07 0.56 -0.12 0.03 0.22 -0.05 -0.06 -0.51 0.12 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 6 and mass 12.00000 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 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 16 and mass 31.97207 Atom 18 has atomic number 8 and mass 15.99491 Atom 19 has atomic number 8 and mass 15.99491 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 899.891522574.277142757.16464 X 0.99977 0.00001 0.02125 Y -0.00001 1.00000 -0.00014 Z -0.02125 0.00014 0.99977 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09625 0.03365 0.03141 Rotational constants (GHZ): 2.00551 0.70107 0.65456 1 imaginary frequencies ignored. Zero-point vibrational energy 345401.0 (Joules/Mol) 82.55281 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 105.95 111.88 140.88 215.73 238.02 (Kelvin) 327.52 347.36 413.95 526.94 590.27 636.64 646.43 699.75 803.36 1019.04 1049.38 1066.47 1169.72 1180.68 1236.62 1286.70 1358.96 1375.31 1376.38 1404.51 1418.12 1474.85 1509.35 1587.73 1676.20 1716.98 1759.91 1825.53 1877.15 1890.71 1949.22 1988.27 2085.27 2204.35 2360.04 2376.83 2488.07 3882.88 3887.77 3948.07 3954.38 3961.99 3972.49 3973.41 3986.27 Zero-point correction= 0.131556 (Hartree/Particle) Thermal correction to Energy= 0.141997 Thermal correction to Enthalpy= 0.142941 Thermal correction to Gibbs Free Energy= 0.095058 Sum of electronic and zero-point Energies= 0.135558 Sum of electronic and thermal Energies= 0.145999 Sum of electronic and thermal Enthalpies= 0.146943 Sum of electronic and thermal Free Energies= 0.099060 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 89.104 38.333 100.777 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 30.236 Vibrational 87.327 32.372 29.276 Vibration 1 0.599 1.966 4.054 Vibration 2 0.599 1.964 3.947 Vibration 3 0.603 1.951 3.495 Vibration 4 0.618 1.903 2.673 Vibration 5 0.624 1.885 2.487 Vibration 6 0.651 1.799 1.897 Vibration 7 0.658 1.777 1.792 Vibration 8 0.685 1.697 1.487 Vibration 9 0.739 1.542 1.095 Vibration 10 0.774 1.448 0.926 Vibration 11 0.802 1.377 0.819 Vibration 12 0.808 1.362 0.798 Vibration 13 0.842 1.280 0.693 Vibration 14 0.914 1.121 0.527 Q Log10(Q) Ln(Q) Total Bot 0.188897D-43 -43.723776 -100.677715 Total V=0 0.613457D+17 16.787784 38.655302 Vib (Bot) 0.243899D-57 -57.612791 -132.658353 Vib (Bot) 1 0.279942D+01 0.447068 1.029411 Vib (Bot) 2 0.264935D+01 0.423139 0.974313 Vib (Bot) 3 0.209676D+01 0.321549 0.740393 Vib (Bot) 4 0.135234D+01 0.131085 0.301833 Vib (Bot) 5 0.121998D+01 0.086354 0.198837 Vib (Bot) 6 0.866102D+00 -0.062431 -0.143752 Vib (Bot) 7 0.811646D+00 -0.090634 -0.208692 Vib (Bot) 8 0.665506D+00 -0.176848 -0.407207 Vib (Bot) 9 0.498370D+00 -0.302448 -0.696413 Vib (Bot) 10 0.431158D+00 -0.365363 -0.841280 Vib (Bot) 11 0.389907D+00 -0.409038 -0.941846 Vib (Bot) 12 0.381899D+00 -0.418051 -0.962599 Vib (Bot) 13 0.342003D+00 -0.465970 -1.072935 Vib (Bot) 14 0.278799D+00 -0.554709 -1.277264 Vib (V=0) 0.792081D+03 2.898770 6.674664 Vib (V=0) 1 0.334372D+01 0.524230 1.207084 Vib (V=0) 2 0.319611D+01 0.504622 1.161936 Vib (V=0) 3 0.265555D+01 0.424155 0.976652 Vib (V=0) 4 0.194181D+01 0.288206 0.663620 Vib (V=0) 5 0.181847D+01 0.259706 0.597995 Vib (V=0) 6 0.150007D+01 0.176111 0.405510 Vib (V=0) 7 0.145329D+01 0.162353 0.373832 Vib (V=0) 8 0.133241D+01 0.124636 0.286986 Vib (V=0) 9 0.120595D+01 0.081331 0.187272 Vib (V=0) 10 0.116023D+01 0.064542 0.148614 Vib (V=0) 11 0.113406D+01 0.054635 0.125801 Vib (V=0) 12 0.112916D+01 0.052757 0.121477 Vib (V=0) 13 0.110578D+01 0.043668 0.100549 Vib (V=0) 14 0.107248D+01 0.030388 0.069970 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.904691D+06 5.956500 13.715349 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000127289 -0.000076992 -0.000031872 2 6 -0.000028972 -0.000037811 -0.000032399 3 6 -0.000028248 0.000008082 -0.000002018 4 6 0.000019274 0.000008147 0.000003144 5 6 0.000020089 -0.000013589 -0.000019762 6 6 -0.000017011 0.000008273 0.000021122 7 6 0.000124290 0.000115480 0.000038645 8 6 -0.000005838 0.000017927 0.000018426 9 1 0.000008207 0.000003595 -0.000009896 10 1 -0.000002972 0.000001164 0.000007997 11 1 -0.000004196 -0.000000955 0.000011623 12 1 0.000000435 -0.000002283 -0.000000434 13 1 -0.000011192 -0.000005911 0.000008476 14 1 0.000012383 -0.000016395 0.000009301 15 1 0.000001927 0.000007094 0.000008302 16 1 0.000010233 0.000003039 -0.000011386 17 16 0.000039786 -0.000064515 -0.000016622 18 8 0.000000326 0.000027351 -0.000004225 19 8 -0.000011232 0.000018298 0.000001577 ------------------------------------------------------------------- Cartesian Forces: Max 0.000127289 RMS 0.000034869 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000151291 RMS 0.000017219 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.04200 0.00526 0.00664 0.00669 0.00751 Eigenvalues --- 0.00852 0.01093 0.01480 0.01735 0.01964 Eigenvalues --- 0.02182 0.02273 0.02384 0.02408 0.02884 Eigenvalues --- 0.03022 0.03192 0.03766 0.04069 0.04335 Eigenvalues --- 0.04550 0.04987 0.04999 0.05697 0.10315 Eigenvalues --- 0.10930 0.11041 0.11052 0.12195 0.12765 Eigenvalues --- 0.14794 0.14944 0.16010 0.25635 0.25676 Eigenvalues --- 0.26054 0.26206 0.27065 0.27391 0.27710 Eigenvalues --- 0.27990 0.31687 0.35715 0.39204 0.42882 Eigenvalues --- 0.49760 0.52288 0.56994 0.60750 0.63734 Eigenvalues --- 0.70471 Eigenvectors required to have negative eigenvalues: R18 R15 D9 D19 D12 1 -0.56805 -0.56799 0.24221 -0.24211 0.19987 D22 A31 A23 A29 R3 1 -0.19972 0.12038 0.10395 0.10368 0.09798 Angle between quadratic step and forces= 68.40 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00061703 RMS(Int)= 0.00000030 Iteration 2 RMS(Cart)= 0.00000032 RMS(Int)= 0.00000013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75872 -0.00001 0.00000 -0.00002 -0.00002 2.75870 R2 2.75387 0.00000 0.00000 0.00004 0.00004 2.75391 R3 2.59733 -0.00015 0.00000 -0.00031 -0.00031 2.59703 R4 2.75389 0.00000 0.00000 0.00002 0.00002 2.75391 R5 2.59704 -0.00003 0.00000 -0.00001 -0.00001 2.59703 R6 2.56039 0.00002 0.00000 0.00002 0.00002 2.56041 R7 2.05958 0.00000 0.00000 0.00001 0.00001 2.05960 R8 2.73625 0.00001 0.00000 0.00004 0.00004 2.73629 R9 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R10 2.56041 0.00001 0.00000 0.00000 0.00000 2.56041 R11 2.05893 0.00000 0.00000 -0.00001 -0.00001 2.05892 R12 2.05958 0.00000 0.00000 0.00001 0.00001 2.05960 R13 2.05200 0.00000 0.00000 0.00003 0.00003 2.05203 R14 2.04844 -0.00001 0.00000 0.00003 0.00003 2.04847 R15 4.47504 -0.00003 0.00000 -0.00020 -0.00020 4.47484 R16 2.05205 -0.00001 0.00000 -0.00001 -0.00001 2.05203 R17 2.04845 0.00001 0.00000 0.00002 0.00002 2.04847 R18 4.47506 -0.00002 0.00000 -0.00022 -0.00022 4.47484 R19 2.69418 0.00000 0.00000 0.00003 0.00003 2.69421 R20 2.69086 0.00000 0.00000 -0.00001 -0.00001 2.69085 A1 2.05915 0.00000 0.00000 -0.00006 -0.00006 2.05910 A2 2.09118 0.00000 0.00000 -0.00003 -0.00003 2.09115 A3 2.11847 0.00000 0.00000 0.00005 0.00005 2.11851 A4 2.05907 0.00001 0.00000 0.00002 0.00002 2.05910 A5 2.09107 0.00001 0.00000 0.00008 0.00008 2.09115 A6 2.11865 -0.00002 0.00000 -0.00014 -0.00014 2.11851 A7 2.11901 0.00000 0.00000 0.00003 0.00003 2.11904 A8 2.04451 0.00000 0.00000 0.00002 0.00002 2.04453 A9 2.11954 0.00000 0.00000 -0.00005 -0.00005 2.11949 A10 2.10479 -0.00001 0.00000 -0.00003 -0.00003 2.10477 A11 2.12272 0.00000 0.00000 0.00001 0.00001 2.12273 A12 2.05566 0.00000 0.00000 0.00002 0.00002 2.05568 A13 2.10479 -0.00001 0.00000 -0.00003 -0.00003 2.10477 A14 2.05567 0.00000 0.00000 0.00001 0.00001 2.05568 A15 2.12272 0.00000 0.00000 0.00001 0.00001 2.12273 A16 2.11898 0.00001 0.00000 0.00006 0.00006 2.11904 A17 2.04455 0.00000 0.00000 -0.00003 -0.00003 2.04453 A18 2.11952 0.00000 0.00000 -0.00004 -0.00004 2.11949 A19 2.16668 0.00001 0.00000 0.00021 0.00021 2.16689 A20 2.11525 -0.00001 0.00000 -0.00004 -0.00004 2.11521 A21 1.59449 0.00001 0.00000 -0.00009 -0.00009 1.59440 A22 1.95109 0.00000 0.00000 -0.00017 -0.00017 1.95092 A23 1.44614 0.00000 0.00000 0.00001 0.00001 1.44614 A24 1.97775 0.00000 0.00000 0.00014 0.00014 1.97789 A25 2.16704 -0.00002 0.00000 -0.00014 -0.00014 2.16689 A26 2.11520 0.00001 0.00000 0.00001 0.00001 2.11521 A27 1.59432 -0.00002 0.00000 0.00009 0.00009 1.59440 A28 1.95079 0.00001 0.00000 0.00013 0.00013 1.95092 A29 1.44640 0.00000 0.00000 -0.00026 -0.00026 1.44614 A30 1.97774 0.00000 0.00000 0.00015 0.00015 1.97789 A31 1.27895 -0.00001 0.00000 0.00005 0.00005 1.27900 A32 1.86902 0.00001 0.00000 0.00039 0.00039 1.86940 A33 1.98172 0.00001 0.00000 0.00069 0.00069 1.98242 A34 1.87054 -0.00002 0.00000 -0.00114 -0.00114 1.86940 A35 1.98233 0.00001 0.00000 0.00009 0.00009 1.98242 A36 2.24424 0.00000 0.00000 -0.00005 -0.00005 2.24419 D1 -0.00092 0.00000 0.00000 0.00092 0.00092 0.00000 D2 -2.96359 0.00001 0.00000 0.00115 0.00115 -2.96244 D3 2.96180 0.00001 0.00000 0.00064 0.00064 2.96244 D4 -0.00087 0.00001 0.00000 0.00087 0.00087 0.00000 D5 -0.02484 0.00000 0.00000 -0.00050 -0.00050 -0.02534 D6 3.13389 0.00000 0.00000 -0.00048 -0.00048 3.13341 D7 -2.98462 0.00000 0.00000 -0.00021 -0.00021 -2.98483 D8 0.17411 0.00000 0.00000 -0.00020 -0.00020 0.17392 D9 0.64346 -0.00001 0.00000 -0.00056 -0.00056 0.64290 D10 -2.86099 -0.00001 0.00000 -0.00059 -0.00059 -2.86157 D11 -0.79273 -0.00001 0.00000 -0.00049 -0.00049 -0.79322 D12 -2.68323 -0.00001 0.00000 -0.00085 -0.00085 -2.68408 D13 0.09551 -0.00001 0.00000 -0.00088 -0.00088 0.09463 D14 2.16377 -0.00001 0.00000 -0.00079 -0.00079 2.16298 D15 0.02614 0.00000 0.00000 -0.00080 -0.00080 0.02534 D16 -3.13249 -0.00001 0.00000 -0.00092 -0.00092 -3.13341 D17 2.98584 -0.00001 0.00000 -0.00101 -0.00101 2.98483 D18 -0.17279 -0.00001 0.00000 -0.00112 -0.00112 -0.17392 D19 -0.64256 0.00001 0.00000 -0.00034 -0.00034 -0.64290 D20 2.86191 0.00000 0.00000 -0.00034 -0.00034 2.86157 D21 0.79381 0.00000 0.00000 -0.00058 -0.00058 0.79322 D22 2.68420 0.00001 0.00000 -0.00012 -0.00012 2.68408 D23 -0.09451 0.00000 0.00000 -0.00012 -0.00012 -0.09463 D24 -2.16261 0.00000 0.00000 -0.00036 -0.00036 -2.16298 D25 -0.02622 0.00000 0.00000 0.00022 0.00022 -0.02600 D26 3.12035 0.00001 0.00000 0.00033 0.00033 3.12068 D27 3.13314 0.00000 0.00000 0.00034 0.00034 3.13349 D28 -0.00347 0.00001 0.00000 0.00045 0.00045 -0.00302 D29 -0.00024 0.00000 0.00000 0.00024 0.00024 0.00000 D30 -3.13721 0.00001 0.00000 0.00051 0.00051 -3.13670 D31 3.13656 0.00000 0.00000 0.00013 0.00013 3.13670 D32 -0.00041 0.00000 0.00000 0.00041 0.00041 0.00000 D33 0.02609 0.00000 0.00000 -0.00009 -0.00009 0.02600 D34 -3.13338 0.00000 0.00000 -0.00010 -0.00010 -3.13349 D35 -3.12031 -0.00001 0.00000 -0.00037 -0.00037 -3.12068 D36 0.00341 -0.00001 0.00000 -0.00039 -0.00039 0.00302 D37 0.87959 0.00001 0.00000 0.00015 0.00015 0.87973 D38 2.68267 -0.00001 0.00000 -0.00115 -0.00115 2.68151 D39 -1.02190 0.00001 0.00000 0.00014 0.00014 -1.02176 D40 -1.28900 0.00000 0.00000 -0.00008 -0.00008 -1.28909 D41 0.51408 -0.00002 0.00000 -0.00138 -0.00138 0.51270 D42 3.09270 0.00000 0.00000 -0.00008 -0.00008 3.09261 D43 3.06223 0.00001 0.00000 0.00010 0.00010 3.06233 D44 -1.41787 -0.00002 0.00000 -0.00120 -0.00120 -1.41907 D45 1.16074 0.00001 0.00000 0.00010 0.00010 1.16084 D46 -0.87997 0.00002 0.00000 0.00024 0.00024 -0.87973 D47 -2.68106 0.00000 0.00000 -0.00046 -0.00046 -2.68152 D48 1.02075 0.00002 0.00000 0.00100 0.00100 1.02176 D49 1.28899 0.00000 0.00000 0.00010 0.00010 1.28909 D50 -0.51210 -0.00002 0.00000 -0.00060 -0.00060 -0.51270 D51 -3.09348 0.00000 0.00000 0.00086 0.00086 -3.09261 D52 -3.06247 0.00001 0.00000 0.00014 0.00014 -3.06233 D53 1.41963 -0.00001 0.00000 -0.00056 -0.00056 1.41907 D54 -1.16175 0.00001 0.00000 0.00090 0.00090 -1.16084 Item Value Threshold Converged? Maximum Force 0.000151 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.002738 0.001800 NO RMS Displacement 0.000617 0.001200 YES Predicted change in Energy=-1.607715D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-263|Freq|RPM6|ZDO|C8H8O2S1|SCC215|06-Nov-20 17|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||T itle Card Required||0,1|C,0.7959694891,-0.7165776494,-0.4608837198|C,0 .8120067868,0.7425764351,-0.418741233|C,1.9998228459,1.398105128,0.113 3164865|C,3.073512639,0.6843202021,0.5297990099|C,3.0578749265,-0.7629 333592,0.4873016244|C,1.9691738876,-1.4277155218,0.0305936756|C,-0.372 5422373,-1.3790445225,-0.7521399218|C,-0.3411997961,1.4460589099,-0.67 15463574|H,1.9937372784,2.4874657586,0.1465589234|H,3.9708468948,1.171 52798,0.9099416588|H,3.9443864337,-1.2908635504,0.8372711214|H,1.93964 52777,-2.516760085,-0.0003278709|H,-1.1088792936,-1.0292735075,-1.4694 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Job cpu time: 0 days 0 hours 0 minutes 5.0 seconds. File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Mon Nov 06 15:41:22 2017.