Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5500. 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 24-Jan-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=H:\Yr 3 TS Comp Lab\Exercise 3\C TS B3LYP.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq b3lyp/6-31g(d) geom=connectivity integr al=grid=ultrafine ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=2,74=-5,75=-5,140=1/1,2,3; 4//1; 5/5=2,38=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=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.82663 0.04644 0. C -1.82648 1.50628 0.00015 C -0.68079 2.18975 0.58668 C 0.37031 1.5 1.09187 C 0.37017 0.05202 1.09169 C -0.68109 -0.6374 0.58637 C -2.96794 -0.63668 -0.34562 C -2.96764 2.18972 -0.34524 H -0.69841 3.2795 0.58661 H 1.23709 2.0077 1.51379 H 1.23688 -0.45595 1.51342 H -0.69891 -1.72715 0.58603 H -3.66022 -0.31561 -1.11817 H -3.66023 1.86892 -1.11761 S -4.29355 0.77614 1.01575 O -5.60844 0.77624 0.46464 O -3.90483 0.77604 2.3856 H -3.08387 3.24209 -0.11268 H -3.08444 -1.68906 -0.11326 Add virtual bond connecting atoms S15 and C7 Dist= 4.47D+00. Add virtual bond connecting atoms S15 and C8 Dist= 4.48D+00. Add virtual bond connecting atoms S15 and H13 Dist= 4.69D+00. Add virtual bond connecting atoms S15 and H14 Dist= 4.69D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4598 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4573 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.3743 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(7,15) 2.3678 calculate D2E/DX2 analytically ! ! R15 R(7,19) 1.084 calculate D2E/DX2 analytically ! ! R16 R(8,14) 1.0859 calculate D2E/DX2 analytically ! ! R17 R(8,15) 2.3682 calculate D2E/DX2 analytically ! ! R18 R(8,18) 1.084 calculate D2E/DX2 analytically ! ! R19 R(13,15) 2.4792 calculate D2E/DX2 analytically ! ! R20 R(14,15) 2.4792 calculate D2E/DX2 analytically ! ! R21 R(15,16) 1.4257 calculate D2E/DX2 analytically ! ! R22 R(15,17) 1.4239 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 117.978 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 119.8134 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 121.3822 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 117.9772 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 119.8151 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 121.3807 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 121.4123 calculate D2E/DX2 analytically ! ! A8 A(2,3,9) 117.1427 calculate D2E/DX2 analytically ! ! A9 A(4,3,9) 121.4376 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 120.5942 calculate D2E/DX2 analytically ! ! A11 A(3,4,10) 121.6235 calculate D2E/DX2 analytically ! ! A12 A(5,4,10) 117.7817 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 120.5941 calculate D2E/DX2 analytically ! ! A14 A(4,5,11) 117.7818 calculate D2E/DX2 analytically ! ! A15 A(6,5,11) 121.6234 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 121.4121 calculate D2E/DX2 analytically ! ! A17 A(1,6,12) 117.1429 calculate D2E/DX2 analytically ! ! A18 A(5,6,12) 121.4375 calculate D2E/DX2 analytically ! ! A19 A(1,7,13) 124.1521 calculate D2E/DX2 analytically ! ! A20 A(1,7,15) 91.3609 calculate D2E/DX2 analytically ! ! A21 A(1,7,19) 121.1922 calculate D2E/DX2 analytically ! ! A22 A(13,7,19) 111.7791 calculate D2E/DX2 analytically ! ! A23 A(15,7,19) 113.3192 calculate D2E/DX2 analytically ! ! A24 A(2,8,14) 124.1566 calculate D2E/DX2 analytically ! ! A25 A(2,8,15) 91.3538 calculate D2E/DX2 analytically ! ! A26 A(2,8,18) 121.1924 calculate D2E/DX2 analytically ! ! A27 A(14,8,18) 111.7784 calculate D2E/DX2 analytically ! ! A28 A(15,8,18) 113.3375 calculate D2E/DX2 analytically ! ! A29 A(7,15,8) 73.2797 calculate D2E/DX2 analytically ! ! A30 A(7,15,14) 67.991 calculate D2E/DX2 analytically ! ! A31 A(7,15,16) 107.1047 calculate D2E/DX2 analytically ! ! A32 A(7,15,17) 113.5927 calculate D2E/DX2 analytically ! ! A33 A(8,15,13) 67.9873 calculate D2E/DX2 analytically ! ! A34 A(8,15,16) 107.1074 calculate D2E/DX2 analytically ! ! A35 A(8,15,17) 113.5818 calculate D2E/DX2 analytically ! ! A36 A(13,15,14) 52.2802 calculate D2E/DX2 analytically ! ! A37 A(13,15,16) 84.4286 calculate D2E/DX2 analytically ! ! A38 A(13,15,17) 139.3106 calculate D2E/DX2 analytically ! ! A39 A(14,15,16) 84.4299 calculate D2E/DX2 analytically ! ! A40 A(14,15,17) 139.2978 calculate D2E/DX2 analytically ! ! A41 A(16,15,17) 128.5825 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.0002 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -169.7333 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 169.7372 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) 0.0038 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -1.45 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,12) 179.5351 calculate D2E/DX2 analytically ! ! D7 D(7,1,6,5) -171.0176 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,12) 9.9675 calculate D2E/DX2 analytically ! ! D9 D(2,1,7,13) 36.8401 calculate D2E/DX2 analytically ! ! D10 D(2,1,7,15) -45.4523 calculate D2E/DX2 analytically ! ! D11 D(2,1,7,19) -163.9592 calculate D2E/DX2 analytically ! ! D12 D(6,1,7,13) -153.7805 calculate D2E/DX2 analytically ! ! D13 D(6,1,7,15) 123.9271 calculate D2E/DX2 analytically ! ! D14 D(6,1,7,19) 5.4202 calculate D2E/DX2 analytically ! ! D15 D(1,2,3,4) 1.4484 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,9) -179.5322 calculate D2E/DX2 analytically ! ! D17 D(8,2,3,4) 171.0128 calculate D2E/DX2 analytically ! ! D18 D(8,2,3,9) -9.9678 calculate D2E/DX2 analytically ! ! D19 D(1,2,8,14) -36.8232 calculate D2E/DX2 analytically ! ! D20 D(1,2,8,15) 45.4377 calculate D2E/DX2 analytically ! ! D21 D(1,2,8,18) 163.9621 calculate D2E/DX2 analytically ! ! D22 D(3,2,8,14) 153.801 calculate D2E/DX2 analytically ! ! D23 D(3,2,8,15) -123.9381 calculate D2E/DX2 analytically ! ! D24 D(3,2,8,18) -5.4137 calculate D2E/DX2 analytically ! ! D25 D(2,3,4,5) -1.485 calculate D2E/DX2 analytically ! ! D26 D(2,3,4,10) 178.8066 calculate D2E/DX2 analytically ! ! D27 D(9,3,4,5) 179.5377 calculate D2E/DX2 analytically ! ! D28 D(9,3,4,10) -0.1706 calculate D2E/DX2 analytically ! ! D29 D(3,4,5,6) -0.0023 calculate D2E/DX2 analytically ! ! D30 D(3,4,5,11) -179.7235 calculate D2E/DX2 analytically ! ! D31 D(10,4,5,6) 179.717 calculate D2E/DX2 analytically ! ! D32 D(10,4,5,11) -0.0043 calculate D2E/DX2 analytically ! ! D33 D(4,5,6,1) 1.4886 calculate D2E/DX2 analytically ! ! D34 D(4,5,6,12) -179.5388 calculate D2E/DX2 analytically ! ! D35 D(11,5,6,1) -178.8011 calculate D2E/DX2 analytically ! ! D36 D(11,5,6,12) 0.1715 calculate D2E/DX2 analytically ! ! D37 D(1,7,15,8) 50.4007 calculate D2E/DX2 analytically ! ! D38 D(1,7,15,14) 77.1626 calculate D2E/DX2 analytically ! ! D39 D(1,7,15,16) 153.6343 calculate D2E/DX2 analytically ! ! D40 D(1,7,15,17) -58.542 calculate D2E/DX2 analytically ! ! D41 D(19,7,15,8) 175.457 calculate D2E/DX2 analytically ! ! D42 D(19,7,15,14) -157.7812 calculate D2E/DX2 analytically ! ! D43 D(19,7,15,16) -81.3095 calculate D2E/DX2 analytically ! ! D44 D(19,7,15,17) 66.5143 calculate D2E/DX2 analytically ! ! D45 D(2,8,15,7) -50.3992 calculate D2E/DX2 analytically ! ! D46 D(2,8,15,13) -77.162 calculate D2E/DX2 analytically ! ! D47 D(2,8,15,16) -153.6294 calculate D2E/DX2 analytically ! ! D48 D(2,8,15,17) 58.5574 calculate D2E/DX2 analytically ! ! D49 D(18,8,15,7) -175.458 calculate D2E/DX2 analytically ! ! D50 D(18,8,15,13) 157.7793 calculate D2E/DX2 analytically ! ! D51 D(18,8,15,16) 81.3119 calculate D2E/DX2 analytically ! ! D52 D(18,8,15,17) -66.5013 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 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 -1.826625 0.046440 0.000000 2 6 0 -1.826480 1.506278 0.000154 3 6 0 -0.680792 2.189755 0.586675 4 6 0 0.370309 1.500003 1.091865 5 6 0 0.370168 0.052022 1.091689 6 6 0 -0.681090 -0.637402 0.586373 7 6 0 -2.967939 -0.636682 -0.345621 8 6 0 -2.967642 2.189724 -0.345236 9 1 0 -0.698409 3.279504 0.586613 10 1 0 1.237088 2.007704 1.513785 11 1 0 1.236879 -0.455952 1.513421 12 1 0 -0.698911 -1.727147 0.586031 13 1 0 -3.660223 -0.315614 -1.118172 14 1 0 -3.660227 1.868918 -1.117607 15 16 0 -4.293548 0.776143 1.015750 16 8 0 -5.608440 0.776245 0.464636 17 8 0 -3.904828 0.776045 2.385595 18 1 0 -3.083874 3.242088 -0.112675 19 1 0 -3.084442 -1.689061 -0.113255 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459838 0.000000 3 C 2.500184 1.457309 0.000000 4 C 2.851584 2.453111 1.354913 0.000000 5 C 2.453103 2.851591 2.435048 1.447981 0.000000 6 C 1.457300 2.500187 2.827157 2.435049 1.354914 7 C 1.374302 2.452502 3.753527 4.216122 3.699072 8 C 2.452504 1.374279 2.469441 3.699039 4.216100 9 H 3.474146 2.181928 1.089891 2.136366 3.437092 10 H 3.940106 3.453687 2.137975 1.089533 2.180460 11 H 3.453679 3.940113 3.396481 2.180462 1.089534 12 H 2.181922 3.474148 3.916944 3.437091 2.136367 13 H 2.177952 2.816480 4.249751 4.942258 4.611149 14 H 2.816481 2.177964 3.447397 4.611191 4.942285 15 S 2.765850 2.766036 3.903128 4.720310 4.720208 16 O 3.879514 3.879680 5.127828 6.054972 6.054870 17 O 3.246893 3.247014 3.953365 4.524892 4.524820 18 H 3.435919 2.146347 2.715013 4.051809 4.853599 19 H 2.146368 3.435916 4.616562 4.853632 4.051863 6 7 8 9 10 6 C 0.000000 7 C 2.469472 0.000000 8 C 3.753513 2.826406 0.000000 9 H 3.916944 4.621292 2.684284 0.000000 10 H 3.396481 5.304000 4.600961 2.494649 0.000000 11 H 2.137977 4.600999 5.303980 4.307893 2.463656 12 H 1.089891 2.684321 4.621285 5.006651 4.307892 13 H 3.447355 1.085899 2.711792 4.960192 6.025667 14 H 4.249758 2.711689 1.085886 3.696821 5.561221 15 S 3.902861 2.367835 2.368232 4.401818 5.687945 16 O 5.127572 3.102438 3.102842 5.512675 7.034093 17 O 3.953166 3.214514 3.214692 4.448007 5.358763 18 H 4.616544 3.887488 1.084004 2.486131 4.779099 19 H 2.715063 1.084006 3.887471 5.556042 5.915146 11 12 13 14 15 11 H 0.000000 12 H 2.494649 0.000000 13 H 5.561168 3.696769 0.000000 14 H 6.025693 4.960187 2.184532 0.000000 15 S 5.687825 4.401424 2.479245 2.479206 0.000000 16 O 7.033964 5.512276 2.737332 2.737327 1.425717 17 O 5.358699 4.447730 3.678034 3.677856 1.423931 18 H 5.915116 5.556036 3.741717 1.796571 2.969434 19 H 4.779168 2.486204 1.796591 3.741586 2.968808 16 17 18 19 16 O 0.000000 17 O 2.567563 0.000000 18 H 3.575906 3.605092 0.000000 19 H 3.575228 3.604724 4.931149 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 0.656052 -0.729786 -0.645311 2 6 0 0.656197 0.730052 -0.645157 3 6 0 1.801885 1.413529 -0.058636 4 6 0 2.852986 0.723777 0.446554 5 6 0 2.852845 -0.724204 0.446378 6 6 0 1.801587 -1.413628 -0.058938 7 6 0 -0.485262 -1.412908 -0.990932 8 6 0 -0.484965 1.413498 -0.990547 9 1 0 1.784268 2.503278 -0.058698 10 1 0 3.719765 1.231478 0.868474 11 1 0 3.719556 -1.232178 0.868110 12 1 0 1.783766 -2.503373 -0.059280 13 1 0 -1.177546 -1.091840 -1.763483 14 1 0 -1.177550 1.092692 -1.762918 15 16 0 -1.810871 -0.000083 0.370439 16 8 0 -3.125763 0.000019 -0.180675 17 8 0 -1.422151 -0.000181 1.740284 18 1 0 -0.601197 2.465862 -0.757986 19 1 0 -0.601765 -2.465287 -0.758566 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0053138 0.7010768 0.6545961 Standard basis: 6-31G(d) (6D, 7F) There are 185 symmetry adapted cartesian basis functions of A symmetry. There are 185 symmetry adapted basis functions of A symmetry. 185 basis functions, 364 primitive gaussians, 185 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 699.0466105473 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 185 RedAO= T EigKep= 4.85D-04 NBF= 185 NBsUse= 185 1.00D-06 EigRej= -1.00D+00 NBFU= 185 ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=151355679. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -858.175412066 A.U. after 17 cycles NFock= 17 Conv=0.47D-08 -V/T= 2.0063 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 185 NBasis= 185 NAE= 44 NBE= 44 NFC= 0 NFV= 0 NROrb= 185 NOA= 44 NOB= 44 NVA= 141 NVB= 141 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. Keep R1 ints in memory in canonical form, NReq=151239596. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 54 vectors produced by pass 0 Test12= 1.03D-14 1.67D-09 XBig12= 2.37D-01 2.49D-01. AX will form 54 AO Fock derivatives at one time. 54 vectors produced by pass 1 Test12= 1.03D-14 1.67D-09 XBig12= 4.78D-02 6.12D-02. 54 vectors produced by pass 2 Test12= 1.03D-14 1.67D-09 XBig12= 3.88D-04 3.16D-03. 54 vectors produced by pass 3 Test12= 1.03D-14 1.67D-09 XBig12= 1.70D-06 1.48D-04. 54 vectors produced by pass 4 Test12= 1.03D-14 1.67D-09 XBig12= 2.82D-09 8.31D-06. 51 vectors produced by pass 5 Test12= 1.03D-14 1.67D-09 XBig12= 3.92D-12 2.46D-07. 11 vectors produced by pass 6 Test12= 1.03D-14 1.67D-09 XBig12= 4.23D-15 8.99D-09. InvSVY: IOpt=1 It= 1 EMax= 8.33D-16 Solved reduced A of dimension 332 with 60 vectors. 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) (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) (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) (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) (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) (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 -- -89.05172 -19.17005 -19.16510 -10.22293 -10.22291 Alpha occ. eigenvalues -- -10.21729 -10.21694 -10.20399 -10.20398 -10.20258 Alpha occ. eigenvalues -- -10.20223 -8.08970 -6.05395 -6.05238 -6.04966 Alpha occ. eigenvalues -- -1.12171 -1.03335 -0.87531 -0.80303 -0.78476 Alpha occ. eigenvalues -- -0.71701 -0.67639 -0.60774 -0.59923 -0.58246 Alpha occ. eigenvalues -- -0.51969 -0.50403 -0.48502 -0.46980 -0.46860 Alpha occ. eigenvalues -- -0.46036 -0.43987 -0.43539 -0.42498 -0.41301 Alpha occ. eigenvalues -- -0.37395 -0.36992 -0.34688 -0.34382 -0.33247 Alpha occ. eigenvalues -- -0.32059 -0.29081 -0.24620 -0.22669 Alpha virt. eigenvalues -- -0.06472 -0.05752 0.00528 0.03170 0.06475 Alpha virt. eigenvalues -- 0.08887 0.09662 0.11129 0.13822 0.14708 Alpha virt. eigenvalues -- 0.15851 0.16432 0.16659 0.18507 0.20432 Alpha virt. eigenvalues -- 0.23990 0.26644 0.31167 0.31446 0.32908 Alpha virt. eigenvalues -- 0.33752 0.35170 0.38312 0.43033 0.46911 Alpha virt. eigenvalues -- 0.47657 0.47831 0.49873 0.51169 0.52557 Alpha virt. eigenvalues -- 0.56247 0.56645 0.57090 0.59016 0.59185 Alpha virt. eigenvalues -- 0.60306 0.61846 0.62582 0.63231 0.64707 Alpha virt. eigenvalues -- 0.67668 0.67690 0.70686 0.73335 0.78718 Alpha virt. eigenvalues -- 0.79207 0.79391 0.81282 0.81928 0.82940 Alpha virt. eigenvalues -- 0.83223 0.84145 0.84794 0.88589 0.91215 Alpha virt. eigenvalues -- 0.93337 0.93397 0.94923 0.95162 0.98194 Alpha virt. eigenvalues -- 0.99468 1.00532 1.02503 1.05707 1.06982 Alpha virt. eigenvalues -- 1.07664 1.11960 1.14276 1.15470 1.17211 Alpha virt. eigenvalues -- 1.17929 1.18905 1.24069 1.27452 1.28648 Alpha virt. eigenvalues -- 1.34374 1.42740 1.43500 1.44490 1.45916 Alpha virt. eigenvalues -- 1.47850 1.48407 1.49228 1.53670 1.57056 Alpha virt. eigenvalues -- 1.71576 1.72809 1.76090 1.77567 1.77614 Alpha virt. eigenvalues -- 1.80570 1.80757 1.85131 1.88652 1.89466 Alpha virt. eigenvalues -- 1.91048 1.93119 1.94942 1.95608 1.97113 Alpha virt. eigenvalues -- 1.98349 2.01217 2.01530 2.04424 2.09818 Alpha virt. eigenvalues -- 2.12813 2.13909 2.17089 2.20458 2.23933 Alpha virt. eigenvalues -- 2.27905 2.29962 2.30103 2.32403 2.33390 Alpha virt. eigenvalues -- 2.38515 2.51550 2.55682 2.59812 2.62017 Alpha virt. eigenvalues -- 2.65390 2.69745 2.75643 2.78490 2.79936 Alpha virt. eigenvalues -- 2.81871 2.83998 2.94195 3.12964 3.36393 Alpha virt. eigenvalues -- 3.70806 3.93310 3.94944 4.08004 4.12177 Alpha virt. eigenvalues -- 4.19207 4.21596 4.26176 4.37858 4.39752 Alpha virt. eigenvalues -- 4.70835 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.739760 0.485616 -0.013932 -0.038136 -0.017975 0.457515 2 C 0.485616 4.739617 0.457504 -0.017972 -0.038135 -0.013931 3 C -0.013932 0.457504 4.979070 0.563355 -0.025697 -0.056850 4 C -0.038136 -0.017972 0.563355 4.878808 0.482307 -0.025696 5 C -0.017975 -0.038135 -0.025697 0.482307 4.878824 0.563351 6 C 0.457515 -0.013931 -0.056850 -0.025696 0.563351 4.979040 7 C 0.412061 -0.076113 0.012132 -0.000285 0.008327 -0.075728 8 C -0.076106 0.412121 -0.075733 0.008327 -0.000285 0.012132 9 H 0.004780 -0.041031 0.354640 -0.042667 0.004479 0.000451 10 H 0.000773 0.003618 -0.037539 0.357037 -0.041132 0.004441 11 H 0.003618 0.000773 0.004441 -0.041132 0.357036 -0.037538 12 H -0.041030 0.004780 0.000451 0.004479 -0.042667 0.354640 13 H -0.017394 -0.006664 -0.000127 0.000004 -0.000168 0.003260 14 H -0.006672 -0.017383 0.003262 -0.000168 0.000004 -0.000127 15 S -0.066716 -0.066693 -0.001579 0.000251 0.000252 -0.001574 16 O 0.002380 0.002379 -0.000002 0.000000 0.000000 -0.000002 17 O 0.006612 0.006611 0.000491 -0.000049 -0.000049 0.000491 18 H 0.003736 -0.020601 -0.005399 0.000139 0.000022 -0.000172 19 H -0.020604 0.003734 -0.000172 0.000022 0.000139 -0.005395 7 8 9 10 11 12 1 C 0.412061 -0.076106 0.004780 0.000773 0.003618 -0.041030 2 C -0.076113 0.412121 -0.041031 0.003618 0.000773 0.004780 3 C 0.012132 -0.075733 0.354640 -0.037539 0.004441 0.000451 4 C -0.000285 0.008327 -0.042667 0.357037 -0.041132 0.004479 5 C 0.008327 -0.000285 0.004479 -0.041132 0.357036 -0.042667 6 C -0.075728 0.012132 0.000451 0.004441 -0.037538 0.354640 7 C 5.566130 -0.069936 -0.000170 0.000008 -0.000202 -0.009156 8 C -0.069936 5.565899 -0.009155 -0.000202 0.000008 -0.000170 9 H -0.000170 -0.009155 0.592838 -0.005656 -0.000179 0.000017 10 H 0.000008 -0.000202 -0.005656 0.585318 -0.004829 -0.000179 11 H -0.000202 0.000008 -0.000179 -0.004829 0.585320 -0.005656 12 H -0.009156 -0.000170 0.000017 -0.000179 -0.005656 0.592841 13 H 0.340388 0.004330 -0.000003 0.000000 0.000002 -0.000007 14 H 0.004341 0.340362 -0.000007 0.000002 0.000000 -0.000003 15 S 0.107893 0.108017 0.000024 0.000000 0.000000 0.000024 16 O -0.021307 -0.021306 0.000001 0.000000 0.000000 0.000001 17 O -0.018369 -0.018370 0.000001 0.000000 0.000000 0.000001 18 H 0.000824 0.353361 0.006115 -0.000014 0.000000 0.000002 19 H 0.353348 0.000825 0.000002 0.000000 -0.000014 0.006114 13 14 15 16 17 18 1 C -0.017394 -0.006672 -0.066716 0.002380 0.006612 0.003736 2 C -0.006664 -0.017383 -0.066693 0.002379 0.006611 -0.020601 3 C -0.000127 0.003262 -0.001579 -0.000002 0.000491 -0.005399 4 C 0.000004 -0.000168 0.000251 0.000000 -0.000049 0.000139 5 C -0.000168 0.000004 0.000252 0.000000 -0.000049 0.000022 6 C 0.003260 -0.000127 -0.001574 -0.000002 0.000491 -0.000172 7 C 0.340388 0.004341 0.107893 -0.021307 -0.018369 0.000824 8 C 0.004330 0.340362 0.108017 -0.021306 -0.018370 0.353361 9 H -0.000003 -0.000007 0.000024 0.000001 0.000001 0.006115 10 H 0.000000 0.000002 0.000000 0.000000 0.000000 -0.000014 11 H 0.000002 0.000000 0.000000 0.000000 0.000000 0.000000 12 H -0.000007 -0.000003 0.000024 0.000001 0.000001 0.000002 13 H 0.538384 0.008823 -0.043526 0.007931 0.001254 -0.000157 14 H 0.008823 0.538426 -0.043536 0.007937 0.001254 -0.035397 15 S -0.043526 -0.043536 14.599321 0.255569 0.292411 0.000277 16 O 0.007931 0.007937 0.255569 8.242388 -0.021632 0.000135 17 O 0.001254 0.001254 0.292411 -0.021632 8.183541 -0.000229 18 H -0.000157 -0.035397 0.000277 0.000135 -0.000229 0.516422 19 H -0.035388 -0.000157 0.000271 0.000135 -0.000229 -0.000002 19 1 C -0.020604 2 C 0.003734 3 C -0.000172 4 C 0.000022 5 C 0.000139 6 C -0.005395 7 C 0.353348 8 C 0.000825 9 H 0.000002 10 H 0.000000 11 H -0.000014 12 H 0.006114 13 H -0.035388 14 H -0.000157 15 S 0.000271 16 O 0.000135 17 O -0.000229 18 H -0.000002 19 H 0.516409 Mulliken charges: 1 1 C 0.181713 2 C 0.181770 3 C -0.158318 4 C -0.128626 5 C -0.128635 6 C -0.158309 7 C -0.534185 8 C -0.534118 9 H 0.135520 10 H 0.138353 11 H 0.138352 12 H 0.135519 13 H 0.199059 14 H 0.199038 15 S 0.859314 16 O -0.454606 17 O -0.433738 18 H 0.180936 19 H 0.180960 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.181713 2 C 0.181770 3 C -0.022799 4 C 0.009727 5 C 0.009717 6 C -0.022790 7 C -0.154166 8 C -0.154143 15 S 0.859314 16 O -0.454606 17 O -0.433738 APT charges: 1 1 C -0.344062 2 C -0.344066 3 C -0.602442 4 C -0.410412 5 C -0.410425 6 C -0.602457 7 C -0.868758 8 C -0.868674 9 H 0.524245 10 H 0.744135 11 H 0.744130 12 H 0.524214 13 H 0.450510 14 H 0.450405 15 S 0.057881 16 O 0.118461 17 O -0.243854 18 H 0.540616 19 H 0.540553 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.344062 2 C -0.344066 3 C -0.078198 4 C 0.333723 5 C 0.333705 6 C -0.078243 7 C 0.122305 8 C 0.122347 15 S 0.057881 16 O 0.118461 17 O -0.243854 Electronic spatial extent (au): = 1850.9405 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.7776 Y= -0.0003 Z= -1.7446 Tot= 3.2801 Quadrupole moment (field-independent basis, Debye-Ang): XX= -74.9098 YY= -61.3576 ZZ= -74.3067 XY= 0.0007 XZ= 5.0839 YZ= 0.0012 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.7184 YY= 8.8338 ZZ= -4.1153 XY= 0.0007 XZ= 5.0839 YZ= 0.0012 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 30.4366 YYY= -0.0004 ZZZ= -1.6832 XYY= -6.7729 XXY= -0.0035 XXZ= 14.2599 XZZ= -9.6802 YZZ= 0.0001 YYZ= 2.0764 XYZ= 0.0003 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1639.6348 YYYY= -452.8123 ZZZZ= -331.8537 XXXY= -0.0020 XXXZ= 26.4936 YYYX= 0.0031 YYYZ= 0.0039 ZZZX= 10.5403 ZZZY= 0.0025 XXYY= -325.0711 XXZZ= -321.7008 YYZZ= -140.9297 XXYZ= 0.0012 YYXZ= 3.8098 ZZXY= 0.0003 N-N= 6.990466105473D+02 E-N=-3.414334469211D+03 KE= 8.527787155691D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 288.793 0.008 206.700 26.704 -0.001 136.110 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 0.045147097 0.015699279 0.007208597 2 6 0.045136760 -0.015721593 0.007216004 3 6 -0.022795734 0.000357592 -0.011077963 4 6 0.011385636 -0.021548637 0.005016653 5 6 0.011392163 0.021545044 0.005023055 6 6 -0.022798126 -0.000349521 -0.011082673 7 6 -0.032109665 -0.006438139 0.002295213 8 6 -0.032128854 0.006438404 0.002293801 9 1 0.000811945 -0.001927999 0.000720452 10 1 -0.002697242 0.001070407 -0.001343104 11 1 -0.002699165 -0.001069322 -0.001340507 12 1 0.000811979 0.001927111 0.000721793 13 1 0.003527020 0.002257994 -0.002814406 14 1 0.003531586 -0.002257960 -0.002829757 15 16 0.056802142 0.000049524 -0.065304418 16 8 -0.068228089 -0.000007635 -0.000853839 17 8 -0.002385020 -0.000021506 0.062897405 18 1 0.003646441 0.003395535 0.001630132 19 1 0.003649128 -0.003398580 0.001623564 ------------------------------------------------------------------- Cartesian Forces: Max 0.068228089 RMS 0.021191903 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.063254396 RMS 0.010465469 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 --- -0.02272 -0.00346 0.00868 0.01206 0.01329 Eigenvalues --- 0.01357 0.01748 0.01763 0.01962 0.02068 Eigenvalues --- 0.02108 0.02195 0.02240 0.02696 0.02707 Eigenvalues --- 0.02772 0.02946 0.03853 0.04125 0.04861 Eigenvalues --- 0.05407 0.09037 0.09999 0.10680 0.11069 Eigenvalues --- 0.11667 0.12428 0.12629 0.15269 0.16235 Eigenvalues --- 0.18576 0.18598 0.19410 0.23876 0.29655 Eigenvalues --- 0.30868 0.32508 0.32573 0.35184 0.35460 Eigenvalues --- 0.35481 0.35635 0.36294 0.36979 0.37012 Eigenvalues --- 0.45985 0.48339 0.54223 0.54625 0.77689 Eigenvalues --- 0.78732 Eigenvectors required to have negative eigenvalues: R14 R17 D9 D19 D12 1 0.51395 0.51383 -0.30446 0.30444 -0.25438 D22 R19 R20 A29 R3 1 0.25437 0.14960 0.14948 -0.10236 -0.07620 RFO step: Lambda0=4.087002764D-03 Lambda=-2.89682276D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.399 Iteration 1 RMS(Cart)= 0.04885401 RMS(Int)= 0.00303478 Iteration 2 RMS(Cart)= 0.00440061 RMS(Int)= 0.00078933 Iteration 3 RMS(Cart)= 0.00000923 RMS(Int)= 0.00078927 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00078927 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75869 -0.01368 0.00000 -0.00205 -0.00188 2.75682 R2 2.75390 -0.01622 0.00000 -0.02158 -0.02158 2.73232 R3 2.59706 0.03084 0.00000 0.02095 0.02113 2.61818 R4 2.75391 -0.01621 0.00000 -0.01157 -0.01157 2.74235 R5 2.59701 0.03085 0.00000 0.00554 0.00553 2.60254 R6 2.56041 0.01065 0.00000 0.00684 0.00683 2.56725 R7 2.05960 -0.00194 0.00000 -0.00222 -0.00222 2.05738 R8 2.73629 -0.01550 0.00000 -0.01540 -0.01540 2.72089 R9 2.05892 -0.00217 0.00000 -0.00238 -0.00238 2.05654 R10 2.56042 0.01065 0.00000 0.01012 0.01012 2.57054 R11 2.05892 -0.00217 0.00000 -0.00221 -0.00221 2.05671 R12 2.05960 -0.00194 0.00000 -0.00237 -0.00237 2.05723 R13 2.05205 0.00202 0.00000 0.00007 0.00018 2.05223 R14 4.47456 0.00500 0.00000 -0.03956 -0.03991 4.43465 R15 2.04847 0.00326 0.00000 0.00280 0.00280 2.05127 R16 2.05203 0.00202 0.00000 -0.00327 -0.00272 2.04931 R17 4.47531 0.00498 0.00000 0.23257 0.23232 4.70763 R18 2.04847 0.00326 0.00000 0.00155 0.00155 2.05002 R19 4.68509 -0.00324 0.00000 0.00008 0.00033 4.68543 R20 4.68502 -0.00324 0.00000 0.06181 0.06166 4.74668 R21 2.69421 0.06325 0.00000 0.03049 0.03049 2.72470 R22 2.69084 0.05986 0.00000 0.03024 0.03024 2.72108 A1 2.05910 0.00287 0.00000 0.00118 0.00113 2.06024 A2 2.09114 -0.00517 0.00000 -0.00211 -0.00196 2.08918 A3 2.11852 0.00205 0.00000 -0.00002 -0.00013 2.11839 A4 2.05909 0.00287 0.00000 0.00145 0.00144 2.06053 A5 2.09117 -0.00516 0.00000 0.00950 0.00942 2.10058 A6 2.11849 0.00205 0.00000 -0.00821 -0.00824 2.11025 A7 2.11904 -0.00055 0.00000 -0.00076 -0.00075 2.11829 A8 2.04453 0.00132 0.00000 0.00478 0.00478 2.04931 A9 2.11949 -0.00077 0.00000 -0.00406 -0.00407 2.11542 A10 2.10477 -0.00233 0.00000 -0.00252 -0.00252 2.10225 A11 2.12273 -0.00125 0.00000 -0.00705 -0.00705 2.11568 A12 2.05568 0.00358 0.00000 0.00957 0.00957 2.06525 A13 2.10476 -0.00234 0.00000 0.00052 0.00053 2.10529 A14 2.05568 0.00359 0.00000 0.00875 0.00874 2.06442 A15 2.12273 -0.00125 0.00000 -0.00926 -0.00927 2.11346 A16 2.11904 -0.00055 0.00000 0.00002 0.00004 2.11908 A17 2.04453 0.00132 0.00000 0.00552 0.00551 2.05004 A18 2.11948 -0.00077 0.00000 -0.00557 -0.00558 2.11390 A19 2.16686 -0.00070 0.00000 -0.01418 -0.01476 2.15211 A20 1.59455 0.01060 0.00000 0.03750 0.03802 1.63257 A21 2.11520 -0.00429 0.00000 -0.01093 -0.01094 2.10426 A22 1.95091 0.00292 0.00000 0.01227 0.01196 1.96288 A23 1.97779 -0.00105 0.00000 -0.02347 -0.02353 1.95426 A24 2.16694 -0.00070 0.00000 0.00385 0.00254 2.16948 A25 1.59443 0.01060 0.00000 -0.02009 -0.02007 1.57436 A26 2.11521 -0.00429 0.00000 -0.00287 -0.00287 2.11233 A27 1.95090 0.00293 0.00000 0.01827 0.01775 1.96866 A28 1.97811 -0.00105 0.00000 0.04046 0.04041 2.01853 A29 1.27897 -0.00341 0.00000 -0.02435 -0.02472 1.25426 A30 1.18667 -0.00303 0.00000 -0.01359 -0.01297 1.17370 A31 1.86933 0.01003 0.00000 -0.01128 -0.01164 1.85769 A32 1.98257 0.00551 0.00000 -0.01774 -0.01737 1.96520 A33 1.18660 -0.00303 0.00000 -0.02761 -0.02780 1.15880 A34 1.86938 0.01003 0.00000 0.06178 0.05969 1.92907 A35 1.98238 0.00552 0.00000 0.06855 0.06774 2.05012 A36 0.91246 -0.00344 0.00000 -0.01529 -0.01424 0.89822 A37 1.47356 0.01082 0.00000 0.00360 0.00400 1.47755 A38 2.43143 0.00593 0.00000 -0.01831 -0.01892 2.41251 A39 1.47358 0.01083 0.00000 0.06081 0.05984 1.53342 A40 2.43121 0.00594 0.00000 0.05756 0.05561 2.48682 A41 2.24419 -0.01888 0.00000 -0.05700 -0.06321 2.18098 D1 0.00000 0.00000 0.00000 0.00683 0.00684 0.00684 D2 -2.96240 0.00126 0.00000 -0.00913 -0.00927 -2.97168 D3 2.96247 -0.00127 0.00000 0.00100 0.00104 2.96351 D4 0.00007 0.00000 0.00000 -0.01496 -0.01507 -0.01501 D5 -0.02531 -0.00093 0.00000 -0.00721 -0.00720 -0.03251 D6 3.13348 -0.00079 0.00000 -0.00531 -0.00529 3.12819 D7 -2.98482 0.00114 0.00000 -0.00106 -0.00110 -2.98592 D8 0.17397 0.00127 0.00000 0.00084 0.00081 0.17478 D9 0.64298 0.00553 0.00000 0.02006 0.01972 0.66270 D10 -0.79329 0.00348 0.00000 -0.02867 -0.02858 -0.82187 D11 -2.86163 -0.00116 0.00000 -0.02241 -0.02245 -2.88408 D12 -2.68398 0.00426 0.00000 0.01414 0.01385 -2.67013 D13 2.16294 0.00221 0.00000 -0.03459 -0.03445 2.12848 D14 0.09460 -0.00242 0.00000 -0.02833 -0.02833 0.06627 D15 0.02528 0.00093 0.00000 -0.00227 -0.00226 0.02302 D16 -3.13343 0.00079 0.00000 -0.00480 -0.00479 -3.13822 D17 2.98474 -0.00113 0.00000 0.01589 0.01586 3.00060 D18 -0.17397 -0.00127 0.00000 0.01335 0.01332 -0.16065 D19 -0.64269 -0.00553 0.00000 0.08933 0.08934 -0.55334 D20 0.79304 -0.00347 0.00000 -0.01587 -0.01578 0.77726 D21 2.86168 0.00116 0.00000 0.01844 0.01849 2.88017 D22 2.68433 -0.00427 0.00000 0.07172 0.07169 2.75602 D23 -2.16313 -0.00221 0.00000 -0.03348 -0.03343 -2.19656 D24 -0.09449 0.00241 0.00000 0.00083 0.00083 -0.09366 D25 -0.02592 -0.00088 0.00000 -0.00223 -0.00223 -0.02815 D26 3.12076 -0.00034 0.00000 -0.00098 -0.00098 3.11978 D27 3.13352 -0.00076 0.00000 0.00032 0.00031 3.13384 D28 -0.00298 -0.00022 0.00000 0.00157 0.00156 -0.00142 D29 -0.00004 0.00000 0.00000 0.00213 0.00214 0.00210 D30 -3.13677 0.00053 0.00000 0.00169 0.00169 -3.13508 D31 3.13665 -0.00053 0.00000 0.00088 0.00088 3.13753 D32 -0.00007 0.00000 0.00000 0.00044 0.00043 0.00035 D33 0.02598 0.00088 0.00000 0.00277 0.00276 0.02874 D34 -3.13354 0.00076 0.00000 0.00090 0.00089 -3.13265 D35 -3.12067 0.00034 0.00000 0.00328 0.00328 -3.11739 D36 0.00299 0.00022 0.00000 0.00141 0.00141 0.00440 D37 0.87966 -0.00208 0.00000 -0.00714 -0.00652 0.87314 D38 1.34674 -0.00087 0.00000 -0.01434 -0.01464 1.33210 D39 2.68142 0.00547 0.00000 0.05581 0.05472 2.73614 D40 -1.02175 -0.00603 0.00000 -0.07706 -0.07579 -1.09754 D41 3.06230 -0.00156 0.00000 -0.00699 -0.00657 3.05573 D42 -2.75380 -0.00034 0.00000 -0.01419 -0.01469 -2.76849 D43 -1.41912 0.00600 0.00000 0.05596 0.05468 -1.36444 D44 1.16089 -0.00551 0.00000 -0.07691 -0.07584 1.08506 D45 -0.87963 0.00209 0.00000 0.00463 0.00449 -0.87514 D46 -1.34673 0.00087 0.00000 -0.00022 -0.00059 -1.34732 D47 -2.68134 -0.00546 0.00000 0.03731 0.03882 -2.64252 D48 1.02202 0.00602 0.00000 -0.03517 -0.03689 0.98513 D49 -3.06232 0.00156 0.00000 0.00541 0.00557 -3.05675 D50 2.75377 0.00034 0.00000 0.00056 0.00049 2.75426 D51 1.41916 -0.00599 0.00000 0.03809 0.03990 1.45906 D52 -1.16067 0.00549 0.00000 -0.03439 -0.03581 -1.19647 Item Value Threshold Converged? Maximum Force 0.063254 0.000450 NO RMS Force 0.010465 0.000300 NO Maximum Displacement 0.275685 0.001800 NO RMS Displacement 0.052476 0.001200 NO Predicted change in Energy=-8.334209D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.821460 0.067723 0.006889 2 6 0 -1.801600 1.526341 -0.009445 3 6 0 -0.650949 2.199824 0.563588 4 6 0 0.394122 1.500559 1.077837 5 6 0 0.369631 0.061076 1.097881 6 6 0 -0.697333 -0.620792 0.600909 7 6 0 -2.983075 -0.606840 -0.332495 8 6 0 -2.924713 2.233596 -0.377004 9 1 0 -0.648497 3.288437 0.548764 10 1 0 1.264731 2.008030 1.488748 11 1 0 1.222991 -0.463330 1.523687 12 1 0 -0.727921 -1.708842 0.619509 13 1 0 -3.653075 -0.280485 -1.122417 14 1 0 -3.656670 1.886602 -1.098016 15 16 0 -4.336692 0.740488 1.031141 16 8 0 -5.671949 0.653174 0.494114 17 8 0 -3.999809 0.630158 2.426756 18 1 0 -3.010374 3.294754 -0.168563 19 1 0 -3.096391 -1.661471 -0.101861 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.458844 0.000000 3 C 2.495168 1.451187 0.000000 4 C 2.847587 2.450315 1.358528 0.000000 5 C 2.447691 2.843839 2.429259 1.439831 0.000000 6 C 1.445882 2.490405 2.821244 2.432871 1.360271 7 C 1.385484 2.459818 3.757544 4.223224 3.705769 8 C 2.460802 1.377205 2.460865 3.697104 4.212819 9 H 3.470226 2.178583 1.088716 2.136231 3.428407 10 H 3.935133 3.446591 2.136010 1.088272 2.178213 11 H 3.442583 3.931594 3.394972 2.177766 1.088363 12 H 2.174239 3.466234 3.909824 3.430641 2.136836 13 H 2.179769 2.816254 4.243501 4.938931 4.607445 14 H 2.810183 2.180840 3.448680 4.614356 4.936154 15 S 2.797873 2.850803 3.991612 4.791710 4.755579 16 O 3.925100 3.999450 5.254274 6.152724 6.100476 17 O 3.304133 3.401520 4.141268 4.678013 4.602365 18 H 3.443548 2.147962 2.702185 4.045151 4.846132 19 H 2.151136 3.441971 4.618724 4.855286 4.052142 6 7 8 9 10 6 C 0.000000 7 C 2.469019 0.000000 8 C 3.750343 2.841384 0.000000 9 H 3.909881 4.626019 2.674116 0.000000 10 H 3.398332 5.310209 4.591662 2.486655 0.000000 11 H 2.136342 4.599673 5.299952 4.304497 2.471960 12 H 1.088639 2.684481 4.621878 4.998411 4.305970 13 H 3.438324 1.085995 2.721535 4.955556 6.019992 14 H 4.234507 2.693883 1.084446 3.704879 5.561141 15 S 3.909363 2.346715 2.491170 4.508604 5.761250 16 O 5.136264 3.082363 3.286927 5.672977 7.137399 17 O 3.975543 3.190200 3.404102 4.671679 5.522116 18 H 4.612347 3.905131 1.084823 2.468413 4.762233 19 H 2.707837 1.085486 3.908545 5.560313 5.917319 11 12 13 14 15 11 H 0.000000 12 H 2.484933 0.000000 13 H 5.550794 3.692023 0.000000 14 H 6.017192 4.945167 2.167227 0.000000 15 S 5.709803 4.380855 2.479420 2.511835 0.000000 16 O 7.060227 5.480717 2.749681 2.849135 1.441851 17 O 5.411920 4.409344 3.680505 3.757713 1.439932 18 H 5.908323 5.555774 3.755693 1.806785 3.118121 19 H 4.768124 2.476342 1.805147 3.727607 2.931116 16 17 18 19 16 O 0.000000 17 O 2.555717 0.000000 18 H 3.808027 3.848990 0.000000 19 H 3.513725 3.530103 4.957420 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 0.662296 -0.634472 -0.711693 2 6 0 0.728697 0.815207 -0.562536 3 6 0 1.892220 1.381250 0.094544 4 6 0 2.907429 0.594202 0.536704 5 6 0 2.836957 -0.836742 0.393353 6 6 0 1.755764 -1.422464 -0.188273 7 6 0 -0.515412 -1.227594 -1.136870 8 6 0 -0.366258 1.596218 -0.858831 9 1 0 1.929451 2.463898 0.203125 10 1 0 3.788020 1.022952 1.011116 11 1 0 3.667330 -1.433815 0.765531 12 1 0 1.690381 -2.504049 -0.293320 13 1 0 -1.163851 -0.792170 -1.891402 14 1 0 -1.098945 1.357239 -1.621774 15 16 0 -1.844060 0.001287 0.356991 16 8 0 -3.173954 0.019392 -0.199776 17 8 0 -1.529955 -0.276944 1.734427 18 1 0 -0.421011 2.629320 -0.532422 19 1 0 -0.665310 -2.297183 -1.028299 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9833062 0.6816709 0.6378355 Standard basis: 6-31G(d) (6D, 7F) There are 185 symmetry adapted cartesian basis functions of A symmetry. There are 185 symmetry adapted basis functions of A symmetry. 185 basis functions, 364 primitive gaussians, 185 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 693.1324362107 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 185 RedAO= T EigKep= 4.78D-04 NBF= 185 NBsUse= 185 1.00D-06 EigRej= -1.00D+00 NBFU= 185 Initial guess from the checkpoint file: "H:\Yr 3 TS Comp Lab\Exercise 3\C TS B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998001 -0.061947 0.006129 0.010872 Ang= -7.25 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=151355679. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -858.183779923 A.U. after 14 cycles NFock= 14 Conv=0.72D-08 -V/T= 2.0065 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 0.028831153 0.009517708 0.003727136 2 6 0.029046254 -0.010242389 0.004463219 3 6 -0.014701840 0.000429398 -0.007094717 4 6 0.007161211 -0.013849545 0.003299227 5 6 0.007639522 0.013740526 0.002926014 6 6 -0.014723158 -0.000334874 -0.007004126 7 6 -0.021357050 -0.003150174 0.002354300 8 6 -0.021286264 0.005531854 0.001852743 9 1 0.000571804 -0.001231462 0.000628848 10 1 -0.001776941 0.000841079 -0.000896572 11 1 -0.001801012 -0.000809178 -0.000886625 12 1 0.000618713 0.001229496 0.000596806 13 1 0.002910017 0.001428912 -0.002051947 14 1 0.002783969 -0.001761187 -0.002292007 15 16 0.037111432 0.005564747 -0.042033181 16 8 -0.043735179 -0.003438757 0.000393030 17 8 -0.003136428 -0.003520048 0.040075272 18 1 0.003052987 0.002210965 0.000885845 19 1 0.002790809 -0.002157073 0.001056736 ------------------------------------------------------------------- Cartesian Forces: Max 0.043735179 RMS 0.013705229 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.040563819 RMS 0.006739024 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 --- -0.02338 -0.00258 0.00868 0.01206 0.01330 Eigenvalues --- 0.01356 0.01747 0.01763 0.01962 0.02068 Eigenvalues --- 0.02108 0.02195 0.02239 0.02696 0.02706 Eigenvalues --- 0.02771 0.02939 0.03852 0.04121 0.04841 Eigenvalues --- 0.05404 0.08998 0.09978 0.10801 0.11086 Eigenvalues --- 0.11667 0.12428 0.12629 0.15262 0.16188 Eigenvalues --- 0.18575 0.18597 0.19408 0.23872 0.29648 Eigenvalues --- 0.30848 0.32480 0.32565 0.35183 0.35460 Eigenvalues --- 0.35480 0.35635 0.36293 0.36979 0.37011 Eigenvalues --- 0.45983 0.48309 0.54223 0.54624 0.77518 Eigenvalues --- 0.78731 Eigenvectors required to have negative eigenvalues: R17 R14 D19 D9 D22 1 0.52488 0.50942 0.30604 -0.29842 0.25652 D12 R20 R19 A29 R3 1 -0.24796 0.15386 0.14543 -0.10136 -0.07681 RFO step: Lambda0=1.651757984D-03 Lambda=-1.35659033D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.440 Iteration 1 RMS(Cart)= 0.05254548 RMS(Int)= 0.00250551 Iteration 2 RMS(Cart)= 0.00335706 RMS(Int)= 0.00084510 Iteration 3 RMS(Cart)= 0.00000512 RMS(Int)= 0.00084508 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00084508 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75682 -0.00860 0.00000 -0.00084 -0.00044 2.75638 R2 2.73232 -0.01024 0.00000 -0.01737 -0.01736 2.71497 R3 2.61818 0.01954 0.00000 0.01903 0.01937 2.63756 R4 2.74235 -0.01037 0.00000 -0.00713 -0.00713 2.73521 R5 2.60254 0.01958 0.00000 0.00235 0.00241 2.60495 R6 2.56725 0.00681 0.00000 0.00472 0.00471 2.57196 R7 2.05738 -0.00124 0.00000 -0.00162 -0.00162 2.05575 R8 2.72089 -0.00972 0.00000 -0.01103 -0.01104 2.70985 R9 2.05654 -0.00137 0.00000 -0.00176 -0.00176 2.05477 R10 2.57054 0.00686 0.00000 0.00844 0.00844 2.57898 R11 2.05671 -0.00137 0.00000 -0.00157 -0.00157 2.05514 R12 2.05723 -0.00124 0.00000 -0.00180 -0.00180 2.05543 R13 2.05223 0.00121 0.00000 0.00064 0.00080 2.05303 R14 4.43465 0.00304 0.00000 -0.08169 -0.08221 4.35244 R15 2.05127 0.00203 0.00000 0.00215 0.00215 2.05342 R16 2.04931 0.00119 0.00000 -0.00244 -0.00197 2.04734 R17 4.70763 0.00412 0.00000 0.22405 0.22352 4.93115 R18 2.05002 0.00209 0.00000 0.00104 0.00104 2.05106 R19 4.68543 -0.00193 0.00000 -0.00463 -0.00431 4.68111 R20 4.74668 -0.00186 0.00000 0.06707 0.06707 4.81375 R21 2.72470 0.04056 0.00000 0.02382 0.02382 2.74853 R22 2.72108 0.03838 0.00000 0.02369 0.02369 2.74477 A1 2.06024 0.00180 0.00000 0.00075 0.00063 2.06087 A2 2.08918 -0.00323 0.00000 -0.00321 -0.00285 2.08633 A3 2.11839 0.00125 0.00000 0.00116 0.00091 2.11929 A4 2.06053 0.00193 0.00000 0.00138 0.00135 2.06188 A5 2.10058 -0.00360 0.00000 0.00703 0.00705 2.10764 A6 2.11025 0.00152 0.00000 -0.00622 -0.00630 2.10395 A7 2.11829 -0.00042 0.00000 -0.00090 -0.00088 2.11741 A8 2.04931 0.00101 0.00000 0.00442 0.00441 2.05372 A9 2.11542 -0.00059 0.00000 -0.00356 -0.00357 2.11185 A10 2.10225 -0.00148 0.00000 -0.00234 -0.00233 2.09991 A11 2.11568 -0.00098 0.00000 -0.00586 -0.00587 2.10981 A12 2.06525 0.00246 0.00000 0.00819 0.00818 2.07343 A13 2.10529 -0.00145 0.00000 0.00107 0.00110 2.10639 A14 2.06442 0.00245 0.00000 0.00726 0.00725 2.07167 A15 2.11346 -0.00100 0.00000 -0.00833 -0.00835 2.10511 A16 2.11908 -0.00042 0.00000 -0.00020 -0.00016 2.11893 A17 2.05004 0.00103 0.00000 0.00539 0.00537 2.05541 A18 2.11390 -0.00061 0.00000 -0.00523 -0.00525 2.10865 A19 2.15211 -0.00079 0.00000 -0.01891 -0.01992 2.13219 A20 1.63257 0.00730 0.00000 0.04337 0.04401 1.67659 A21 2.10426 -0.00305 0.00000 -0.01233 -0.01241 2.09185 A22 1.96288 0.00209 0.00000 0.00983 0.00899 1.97187 A23 1.95426 -0.00058 0.00000 -0.02756 -0.02763 1.92663 A24 2.16948 -0.00055 0.00000 -0.00098 -0.00196 2.16752 A25 1.57436 0.00706 0.00000 -0.02083 -0.02082 1.55354 A26 2.11233 -0.00305 0.00000 -0.00394 -0.00378 2.10856 A27 1.96866 0.00241 0.00000 0.01705 0.01678 1.98544 A28 2.01853 -0.00034 0.00000 0.04732 0.04726 2.06579 A29 1.25426 -0.00235 0.00000 -0.02031 -0.02092 1.23334 A30 1.17370 -0.00225 0.00000 -0.00897 -0.00863 1.16507 A31 1.85769 0.00663 0.00000 -0.02133 -0.02141 1.83628 A32 1.96520 0.00350 0.00000 -0.03080 -0.03007 1.93513 A33 1.15880 -0.00219 0.00000 -0.02531 -0.02525 1.13355 A34 1.92907 0.00674 0.00000 0.05919 0.05683 1.98590 A35 2.05012 0.00369 0.00000 0.05993 0.05881 2.10893 A36 0.89822 -0.00251 0.00000 -0.01169 -0.01052 0.88770 A37 1.47755 0.00735 0.00000 -0.00403 -0.00336 1.47419 A38 2.41251 0.00368 0.00000 -0.03140 -0.03164 2.38087 A39 1.53342 0.00736 0.00000 0.05923 0.05825 1.59167 A40 2.48682 0.00383 0.00000 0.04694 0.04475 2.53156 A41 2.18098 -0.01228 0.00000 -0.05407 -0.06058 2.12040 D1 0.00684 0.00002 0.00000 0.00808 0.00806 0.01490 D2 -2.97168 0.00087 0.00000 -0.00630 -0.00647 -2.97815 D3 2.96351 -0.00089 0.00000 0.00048 0.00050 2.96401 D4 -0.01501 -0.00004 0.00000 -0.01390 -0.01404 -0.02904 D5 -0.03251 -0.00071 0.00000 -0.00988 -0.00983 -0.04234 D6 3.12819 -0.00060 0.00000 -0.00765 -0.00761 3.12059 D7 -2.98592 0.00071 0.00000 -0.00165 -0.00170 -2.98762 D8 0.17478 0.00082 0.00000 0.00057 0.00053 0.17530 D9 0.66270 0.00397 0.00000 0.04135 0.04081 0.70351 D10 -0.82187 0.00234 0.00000 -0.02947 -0.02938 -0.85125 D11 -2.88408 -0.00090 0.00000 -0.02146 -0.02147 -2.90555 D12 -2.67013 0.00307 0.00000 0.03342 0.03293 -2.63719 D13 2.12848 0.00144 0.00000 -0.03740 -0.03725 2.09123 D14 0.06627 -0.00180 0.00000 -0.02939 -0.02935 0.03693 D15 0.02302 0.00069 0.00000 -0.00136 -0.00135 0.02167 D16 -3.13822 0.00057 0.00000 -0.00332 -0.00333 -3.14155 D17 3.00060 -0.00067 0.00000 0.01440 0.01445 3.01505 D18 -0.16065 -0.00078 0.00000 0.01244 0.01248 -0.14817 D19 -0.55334 -0.00391 0.00000 0.07345 0.07352 -0.47982 D20 0.77726 -0.00247 0.00000 -0.02400 -0.02389 0.75337 D21 2.88017 0.00096 0.00000 0.01776 0.01787 2.89803 D22 2.75602 -0.00305 0.00000 0.05790 0.05788 2.81390 D23 -2.19656 -0.00161 0.00000 -0.03956 -0.03954 -2.23610 D24 -0.09366 0.00182 0.00000 0.00221 0.00222 -0.09143 D25 -0.02815 -0.00066 0.00000 -0.00391 -0.00389 -0.03204 D26 3.11978 -0.00026 0.00000 -0.00123 -0.00123 3.11856 D27 3.13384 -0.00056 0.00000 -0.00197 -0.00194 3.13190 D28 -0.00142 -0.00016 0.00000 0.00072 0.00072 -0.00069 D29 0.00210 -0.00001 0.00000 0.00238 0.00238 0.00448 D30 -3.13508 0.00039 0.00000 0.00296 0.00295 -3.13213 D31 3.13753 -0.00040 0.00000 -0.00028 -0.00028 3.13725 D32 0.00035 0.00000 0.00000 0.00030 0.00029 0.00065 D33 0.02874 0.00067 0.00000 0.00476 0.00474 0.03348 D34 -3.13265 0.00057 0.00000 0.00257 0.00256 -3.13009 D35 -3.11739 0.00027 0.00000 0.00421 0.00419 -3.11320 D36 0.00440 0.00017 0.00000 0.00202 0.00202 0.00642 D37 0.87314 -0.00131 0.00000 -0.00661 -0.00598 0.86716 D38 1.33210 -0.00070 0.00000 -0.01663 -0.01664 1.31546 D39 2.73614 0.00375 0.00000 0.05804 0.05672 2.79286 D40 -1.09754 -0.00399 0.00000 -0.07158 -0.07008 -1.16762 D41 3.05573 -0.00107 0.00000 -0.00725 -0.00699 3.04874 D42 -2.76849 -0.00046 0.00000 -0.01727 -0.01766 -2.78615 D43 -1.36444 0.00399 0.00000 0.05740 0.05570 -1.30874 D44 1.08506 -0.00376 0.00000 -0.07222 -0.07109 1.01396 D45 -0.87514 0.00160 0.00000 0.00526 0.00528 -0.86986 D46 -1.34732 0.00076 0.00000 -0.00050 -0.00054 -1.34787 D47 -2.64252 -0.00320 0.00000 0.05048 0.05207 -2.59045 D48 0.98513 0.00387 0.00000 -0.05016 -0.05177 0.93337 D49 -3.05675 0.00110 0.00000 0.00598 0.00611 -3.05064 D50 2.75426 0.00027 0.00000 0.00021 0.00028 2.75454 D51 1.45906 -0.00370 0.00000 0.05120 0.05289 1.51196 D52 -1.19647 0.00337 0.00000 -0.04945 -0.05094 -1.24741 Item Value Threshold Converged? Maximum Force 0.040564 0.000450 NO RMS Force 0.006739 0.000300 NO Maximum Displacement 0.305593 0.001800 NO RMS Displacement 0.055124 0.001200 NO Predicted change in Energy=-4.645138D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.823342 0.092440 0.018908 2 6 0 -1.780073 1.549978 -0.016598 3 6 0 -0.619363 2.212144 0.539545 4 6 0 0.418656 1.502057 1.059809 5 6 0 0.366034 0.069696 1.103409 6 6 0 -0.719361 -0.602400 0.621007 7 6 0 -3.007837 -0.568984 -0.309064 8 6 0 -2.884490 2.278863 -0.402862 9 1 0 -0.595043 3.299304 0.509123 10 1 0 1.296571 2.006280 1.456461 11 1 0 1.206274 -0.470921 1.532894 12 1 0 -0.766121 -1.688283 0.662705 13 1 0 -3.643558 -0.244791 -1.128247 14 1 0 -3.650157 1.913124 -1.076474 15 16 0 -4.376360 0.698781 1.041750 16 8 0 -5.717234 0.510538 0.510644 17 8 0 -4.076535 0.468446 2.444147 18 1 0 -2.937193 3.347397 -0.219863 19 1 0 -3.119901 -1.624664 -0.077274 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.458613 0.000000 3 C 2.492745 1.447413 0.000000 4 C 2.845533 2.448542 1.361022 0.000000 5 C 2.443365 2.837504 2.424672 1.433991 0.000000 6 C 1.436698 2.482818 2.817498 2.432359 1.364737 7 C 1.395734 2.466362 3.762926 4.231298 3.712950 8 C 2.466651 1.378481 2.454258 3.695079 4.208940 9 H 3.468862 2.177341 1.087857 2.135635 3.421581 10 H 3.932328 3.441490 2.133991 1.087340 2.177362 11 H 3.433381 3.924695 3.393896 2.176418 1.087533 12 H 2.168678 3.460620 3.905130 3.426319 2.136934 13 H 2.177814 2.815943 4.238374 4.933625 4.599567 14 H 2.802142 2.180006 3.447701 4.613883 4.927465 15 S 2.816338 2.930076 4.081361 4.861868 4.784334 16 O 3.947024 4.106051 5.374437 6.239698 6.127957 17 O 3.331673 3.535352 4.315093 4.815754 4.657574 18 H 3.448539 2.147314 2.690323 4.037891 4.837942 19 H 2.153778 3.446327 4.621066 4.857029 4.051742 6 7 8 9 10 6 C 0.000000 7 C 2.470480 0.000000 8 C 3.746701 2.852059 0.000000 9 H 3.905287 4.631916 2.667317 0.000000 10 H 3.401056 5.317612 4.583956 2.479428 0.000000 11 H 2.134689 4.600126 5.295547 4.302028 2.480025 12 H 1.087689 2.687463 4.621814 4.992883 4.305177 13 H 3.426179 1.086417 2.733349 4.953284 6.012729 14 H 4.218870 2.676256 1.083404 3.710705 5.558287 15 S 3.904324 2.303211 2.609452 4.620040 5.836411 16 O 5.121479 3.029541 3.462066 5.832156 7.233621 17 O 3.967514 3.130263 3.578274 4.886600 5.675450 18 H 4.607249 3.918033 1.085372 2.453446 4.746938 19 H 2.700965 1.086621 3.924149 5.564550 5.919571 11 12 13 14 15 11 H 0.000000 12 H 2.475792 0.000000 13 H 5.536577 3.683860 0.000000 14 H 6.006446 4.930775 2.158546 0.000000 15 S 5.724966 4.344603 2.477138 2.547327 0.000000 16 O 7.067052 5.419543 2.748930 2.959560 1.454458 17 O 5.442505 4.334034 3.668538 3.829316 1.452469 18 H 5.900850 5.554328 3.771992 1.816381 3.267726 19 H 4.758104 2.468176 1.811853 3.714231 2.868676 16 17 18 19 16 O 0.000000 17 O 2.536158 0.000000 18 H 4.038568 4.084533 0.000000 19 H 3.413337 3.413769 4.977460 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 0.657015 -0.531796 -0.758768 2 6 0 0.799460 0.889764 -0.464782 3 6 0 1.988266 1.326033 0.236229 4 6 0 2.962918 0.445292 0.592220 5 6 0 2.812646 -0.952943 0.311709 6 6 0 1.696485 -1.420753 -0.319040 7 6 0 -0.561051 -1.016760 -1.237515 8 6 0 -0.243429 1.763494 -0.686564 9 1 0 2.086677 2.387807 0.451602 10 1 0 3.862900 0.783935 1.099824 11 1 0 3.603696 -1.634528 0.615702 12 1 0 1.575501 -2.482212 -0.523334 13 1 0 -1.153181 -0.472822 -1.968141 14 1 0 -1.015320 1.613492 -1.431847 15 16 0 -1.873512 0.010458 0.352156 16 8 0 -3.210628 0.042068 -0.219308 17 8 0 -1.624353 -0.548949 1.669217 18 1 0 -0.228326 2.764847 -0.268120 19 1 0 -0.749784 -2.086788 -1.250372 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9757689 0.6683408 0.6214992 Standard basis: 6-31G(d) (6D, 7F) There are 185 symmetry adapted cartesian basis functions of A symmetry. There are 185 symmetry adapted basis functions of A symmetry. 185 basis functions, 364 primitive gaussians, 185 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 688.9201551651 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 185 RedAO= T EigKep= 4.74D-04 NBF= 185 NBsUse= 185 1.00D-06 EigRej= -1.00D+00 NBFU= 185 Initial guess from the checkpoint file: "H:\Yr 3 TS Comp Lab\Exercise 3\C TS B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997959 -0.062481 0.003786 0.012601 Ang= -7.32 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=151355679. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -858.188250045 A.U. after 15 cycles NFock= 15 Conv=0.41D-08 -V/T= 2.0065 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 0.016723889 0.005239531 0.001693703 2 6 0.017808628 -0.006095918 0.002523317 3 6 -0.008668439 0.000358630 -0.004259523 4 6 0.004140274 -0.008010668 0.002023942 5 6 0.004767792 0.007841946 0.001528352 6 6 -0.008650083 -0.000348058 -0.003916231 7 6 -0.012626706 -0.000611807 0.001442842 8 6 -0.013333060 0.004154462 0.001392598 9 1 0.000319211 -0.000727893 0.000465634 10 1 -0.001056636 0.000554158 -0.000532863 11 1 -0.001079503 -0.000509103 -0.000536698 12 1 0.000384198 0.000732847 0.000438472 13 1 0.002032808 0.000682545 -0.001162969 14 1 0.001992525 -0.001121570 -0.001629045 15 16 0.020167903 0.004859554 -0.023595976 16 8 -0.026531760 -0.003578679 -0.001179411 17 8 -0.000625604 -0.003528328 0.024383503 18 1 0.002361676 0.001374027 0.000269609 19 1 0.001872887 -0.001265675 0.000650745 ------------------------------------------------------------------- Cartesian Forces: Max 0.026531760 RMS 0.008089325 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.025353688 RMS 0.004102221 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 --- -0.02412 0.00120 0.00869 0.01206 0.01330 Eigenvalues --- 0.01355 0.01743 0.01762 0.01959 0.02068 Eigenvalues --- 0.02107 0.02195 0.02236 0.02695 0.02706 Eigenvalues --- 0.02769 0.02922 0.03847 0.04110 0.04823 Eigenvalues --- 0.05395 0.08905 0.09912 0.10994 0.11242 Eigenvalues --- 0.11666 0.12428 0.12628 0.15241 0.16097 Eigenvalues --- 0.18573 0.18596 0.19404 0.23853 0.29613 Eigenvalues --- 0.30792 0.32396 0.32551 0.35180 0.35459 Eigenvalues --- 0.35480 0.35635 0.36290 0.36977 0.37009 Eigenvalues --- 0.45975 0.48277 0.54222 0.54624 0.77544 Eigenvalues --- 0.78731 Eigenvectors required to have negative eigenvalues: R17 R14 D19 D9 D22 1 0.54057 0.49942 0.30876 -0.28854 0.25895 D12 R20 R19 A29 D10 1 -0.23898 0.16254 0.14143 -0.10096 -0.07859 RFO step: Lambda0=4.575858938D-04 Lambda=-5.22985344D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03707681 RMS(Int)= 0.00058340 Iteration 2 RMS(Cart)= 0.00065373 RMS(Int)= 0.00018505 Iteration 3 RMS(Cart)= 0.00000036 RMS(Int)= 0.00018505 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75638 -0.00506 0.00000 -0.00332 -0.00350 2.75288 R2 2.71497 -0.00575 0.00000 -0.01887 -0.01886 2.69610 R3 2.63756 0.01139 0.00000 0.01798 0.01801 2.65557 R4 2.73521 -0.00610 0.00000 -0.01675 -0.01674 2.71847 R5 2.60495 0.01180 0.00000 0.01346 0.01322 2.61817 R6 2.57196 0.00407 0.00000 0.00913 0.00912 2.58108 R7 2.05575 -0.00073 0.00000 -0.00234 -0.00234 2.05341 R8 2.70985 -0.00544 0.00000 -0.01565 -0.01567 2.69418 R9 2.05477 -0.00079 0.00000 -0.00225 -0.00225 2.05253 R10 2.57898 0.00412 0.00000 0.01047 0.01046 2.58944 R11 2.05514 -0.00079 0.00000 -0.00226 -0.00226 2.05288 R12 2.05543 -0.00073 0.00000 -0.00237 -0.00237 2.05306 R13 2.05303 0.00057 0.00000 -0.00191 -0.00204 2.05099 R14 4.35244 0.00188 0.00000 0.02616 0.02607 4.37851 R15 2.05342 0.00117 0.00000 0.00239 0.00239 2.05581 R16 2.04734 0.00061 0.00000 -0.00282 -0.00295 2.04438 R17 4.93115 0.00337 0.00000 0.16880 0.16892 5.10007 R18 2.05106 0.00128 0.00000 0.00216 0.00216 2.05321 R19 4.68111 -0.00110 0.00000 0.04099 0.04128 4.72240 R20 4.81375 -0.00094 0.00000 0.08611 0.08612 4.89987 R21 2.74853 0.02535 0.00000 0.03377 0.03377 2.78230 R22 2.74477 0.02397 0.00000 0.03373 0.03373 2.77850 A1 2.06087 0.00102 0.00000 0.00212 0.00206 2.06293 A2 2.08633 -0.00182 0.00000 0.00025 0.00037 2.08670 A3 2.11929 0.00068 0.00000 -0.00264 -0.00274 2.11656 A4 2.06188 0.00127 0.00000 0.00172 0.00176 2.06364 A5 2.10764 -0.00254 0.00000 0.00172 0.00155 2.10919 A6 2.10395 0.00120 0.00000 -0.00227 -0.00219 2.10176 A7 2.11741 -0.00028 0.00000 -0.00104 -0.00106 2.11635 A8 2.05372 0.00065 0.00000 0.00774 0.00775 2.06147 A9 2.11185 -0.00037 0.00000 -0.00675 -0.00674 2.10511 A10 2.09991 -0.00087 0.00000 -0.00128 -0.00133 2.09858 A11 2.10981 -0.00063 0.00000 -0.01068 -0.01066 2.09915 A12 2.07343 0.00150 0.00000 0.01192 0.01194 2.08536 A13 2.10639 -0.00087 0.00000 -0.00100 -0.00104 2.10535 A14 2.07167 0.00150 0.00000 0.01194 0.01196 2.08363 A15 2.10511 -0.00064 0.00000 -0.01096 -0.01094 2.09417 A16 2.11893 -0.00029 0.00000 -0.00125 -0.00126 2.11766 A17 2.05541 0.00068 0.00000 0.00839 0.00839 2.06380 A18 2.10865 -0.00039 0.00000 -0.00724 -0.00724 2.10141 A19 2.13219 -0.00052 0.00000 -0.02019 -0.02057 2.11162 A20 1.67659 0.00491 0.00000 0.03468 0.03499 1.71158 A21 2.09185 -0.00211 0.00000 -0.01982 -0.02043 2.07141 A22 1.97187 0.00124 0.00000 0.01947 0.01908 1.99095 A23 1.92663 -0.00042 0.00000 -0.00024 0.00016 1.92679 A24 2.16752 -0.00029 0.00000 -0.01322 -0.01319 2.15433 A25 1.55354 0.00455 0.00000 0.00391 0.00377 1.55732 A26 2.10856 -0.00214 0.00000 -0.01602 -0.01642 2.09214 A27 1.98544 0.00176 0.00000 0.02618 0.02643 2.01187 A28 2.06579 0.00009 0.00000 0.04187 0.04226 2.10805 A29 1.23334 -0.00171 0.00000 -0.02808 -0.02784 1.20550 A30 1.16507 -0.00164 0.00000 -0.02312 -0.02290 1.14217 A31 1.83628 0.00406 0.00000 0.02464 0.02492 1.86120 A32 1.93513 0.00189 0.00000 0.00402 0.00422 1.93935 A33 1.13355 -0.00153 0.00000 -0.02944 -0.02920 1.10436 A34 1.98590 0.00350 0.00000 0.04284 0.04266 2.02856 A35 2.10893 0.00142 0.00000 0.01533 0.01537 2.12429 A36 0.88770 -0.00170 0.00000 -0.02003 -0.01979 0.86791 A37 1.47419 0.00437 0.00000 0.03935 0.03971 1.51390 A38 2.38087 0.00200 0.00000 -0.00003 0.00011 2.38098 A39 1.59167 0.00394 0.00000 0.05450 0.05428 1.64595 A40 2.53156 0.00140 0.00000 0.00250 0.00247 2.53403 A41 2.12040 -0.00590 0.00000 -0.05066 -0.05078 2.06962 D1 0.01490 0.00006 0.00000 0.00718 0.00717 0.02207 D2 -2.97815 0.00058 0.00000 -0.00149 -0.00146 -2.97961 D3 2.96401 -0.00050 0.00000 0.00530 0.00514 2.96915 D4 -0.02904 0.00002 0.00000 -0.00338 -0.00349 -0.03253 D5 -0.04234 -0.00051 0.00000 -0.01693 -0.01693 -0.05927 D6 3.12059 -0.00042 0.00000 -0.01150 -0.01151 3.10908 D7 -2.98762 0.00035 0.00000 -0.01535 -0.01524 -3.00286 D8 0.17530 0.00044 0.00000 -0.00993 -0.00981 0.16549 D9 0.70351 0.00255 0.00000 0.01533 0.01508 0.71859 D10 -0.85125 0.00139 0.00000 -0.01579 -0.01542 -0.86667 D11 -2.90555 -0.00066 0.00000 -0.03156 -0.03118 -2.93673 D12 -2.63719 0.00200 0.00000 0.01393 0.01354 -2.62365 D13 2.09123 0.00084 0.00000 -0.01719 -0.01696 2.07427 D14 0.03693 -0.00121 0.00000 -0.03296 -0.03271 0.00421 D15 0.02167 0.00044 0.00000 0.00656 0.00662 0.02829 D16 -3.14155 0.00038 0.00000 0.00416 0.00419 -3.13735 D17 3.01505 -0.00041 0.00000 0.01557 0.01554 3.03059 D18 -0.14817 -0.00046 0.00000 0.01317 0.01311 -0.13506 D19 -0.47982 -0.00256 0.00000 0.02219 0.02210 -0.45771 D20 0.75337 -0.00169 0.00000 -0.01276 -0.01300 0.74037 D21 2.89803 0.00083 0.00000 0.03522 0.03493 2.93297 D22 2.81390 -0.00202 0.00000 0.01296 0.01294 2.82684 D23 -2.23610 -0.00115 0.00000 -0.02199 -0.02216 -2.25826 D24 -0.09143 0.00136 0.00000 0.02599 0.02577 -0.06566 D25 -0.03204 -0.00044 0.00000 -0.01096 -0.01097 -0.04301 D26 3.11856 -0.00017 0.00000 -0.00520 -0.00523 3.11333 D27 3.13190 -0.00040 0.00000 -0.00866 -0.00866 3.12324 D28 -0.00069 -0.00013 0.00000 -0.00290 -0.00292 -0.00361 D29 0.00448 0.00000 0.00000 0.00125 0.00124 0.00572 D30 -3.13213 0.00026 0.00000 0.00578 0.00583 -3.12630 D31 3.13725 -0.00028 0.00000 -0.00450 -0.00456 3.13269 D32 0.00065 -0.00002 0.00000 0.00002 0.00002 0.00067 D33 0.03348 0.00046 0.00000 0.01297 0.01298 0.04646 D34 -3.13009 0.00037 0.00000 0.00757 0.00763 -3.12246 D35 -3.11320 0.00020 0.00000 0.00843 0.00843 -3.10476 D36 0.00642 0.00011 0.00000 0.00303 0.00308 0.00950 D37 0.86716 -0.00075 0.00000 -0.00844 -0.00807 0.85909 D38 1.31546 -0.00047 0.00000 -0.01697 -0.01664 1.29882 D39 2.79286 0.00162 0.00000 0.02625 0.02632 2.81918 D40 -1.16762 -0.00149 0.00000 -0.01729 -0.01714 -1.18476 D41 3.04874 -0.00073 0.00000 -0.01274 -0.01249 3.03625 D42 -2.78615 -0.00045 0.00000 -0.02127 -0.02106 -2.80720 D43 -1.30874 0.00165 0.00000 0.02196 0.02190 -1.28684 D44 1.01396 -0.00146 0.00000 -0.02158 -0.02156 0.99241 D45 -0.86986 0.00120 0.00000 0.01099 0.01107 -0.85880 D46 -1.34787 0.00061 0.00000 0.01046 0.01043 -1.33744 D47 -2.59045 -0.00172 0.00000 0.00653 0.00692 -2.58352 D48 0.93337 0.00221 0.00000 -0.00249 -0.00254 0.93083 D49 -3.05064 0.00077 0.00000 0.01263 0.01243 -3.03822 D50 2.75454 0.00019 0.00000 0.01210 0.01179 2.76633 D51 1.51196 -0.00214 0.00000 0.00816 0.00828 1.52024 D52 -1.24741 0.00179 0.00000 -0.00086 -0.00118 -1.24859 Item Value Threshold Converged? Maximum Force 0.025354 0.000450 NO RMS Force 0.004102 0.000300 NO Maximum Displacement 0.181551 0.001800 NO RMS Displacement 0.037367 0.001200 NO Predicted change in Energy=-2.523886D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.814690 0.105695 0.027146 2 6 0 -1.762130 1.560911 -0.014484 3 6 0 -0.602808 2.215955 0.529877 4 6 0 0.440338 1.499340 1.043539 5 6 0 0.376180 0.076106 1.097486 6 6 0 -0.725748 -0.591220 0.630499 7 6 0 -3.011049 -0.554463 -0.301020 8 6 0 -2.864748 2.300582 -0.410294 9 1 0 -0.567509 3.301627 0.501416 10 1 0 1.319265 2.009721 1.426579 11 1 0 1.207777 -0.479227 1.521959 12 1 0 -0.778301 -1.674770 0.689621 13 1 0 -3.622140 -0.222308 -1.134207 14 1 0 -3.632588 1.919352 -1.070190 15 16 0 -4.439178 0.668496 1.052991 16 8 0 -5.800914 0.445669 0.539395 17 8 0 -4.172608 0.408559 2.475385 18 1 0 -2.879945 3.375575 -0.253220 19 1 0 -3.098236 -1.616597 -0.082460 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.456759 0.000000 3 C 2.484873 1.438554 0.000000 4 C 2.839093 2.444190 1.365848 0.000000 5 C 2.438527 2.830811 2.420651 1.425700 0.000000 6 C 1.426716 2.474218 2.811667 2.429156 1.370272 7 C 1.405267 2.473198 3.763672 4.235329 3.718434 8 C 2.472145 1.385477 2.451011 3.698542 4.210143 9 H 3.463289 2.173330 1.086618 2.134922 3.413185 10 H 3.924971 3.431193 2.130955 1.086150 2.176368 11 H 3.422266 3.917035 3.395063 2.175448 1.086336 12 H 2.164031 3.454462 3.897956 3.418378 2.136527 13 H 2.173293 2.809499 4.222637 4.920404 4.588689 14 H 2.792535 2.177524 3.439150 4.607927 4.915953 15 S 2.873507 3.017034 4.169653 4.949754 4.851863 16 O 4.033357 4.226385 5.491294 6.349615 6.213255 17 O 3.412532 3.652091 4.449174 4.951692 4.764515 18 H 3.450433 2.144647 2.672697 4.028166 4.828379 19 H 2.150766 3.447659 4.614171 4.847519 4.040926 6 7 8 9 10 6 C 0.000000 7 C 2.468132 0.000000 8 C 3.744474 2.860878 0.000000 9 H 3.898199 4.635107 2.666573 0.000000 10 H 3.403045 5.320832 4.578719 2.466752 0.000000 11 H 2.132079 4.596455 5.295885 4.299768 2.493269 12 H 1.086433 2.687307 4.622391 4.984414 4.303297 13 H 3.411652 1.085339 2.731788 4.942079 5.996421 14 H 4.200599 2.664150 1.081840 3.711514 5.546429 15 S 3.943976 2.317009 2.698840 4.714598 5.924366 16 O 5.180806 3.080570 3.600511 5.962086 7.343725 17 O 4.035344 3.159914 3.690175 5.026244 5.815873 18 H 4.599672 3.932515 1.086514 2.433578 4.724472 19 H 2.681121 1.087887 3.937801 5.561871 5.911150 11 12 13 14 15 11 H 0.000000 12 H 2.463050 0.000000 13 H 5.518091 3.677419 0.000000 14 H 5.991791 4.915445 2.142642 0.000000 15 S 5.781462 4.361760 2.498984 2.592900 0.000000 16 O 7.137410 5.453941 2.827401 3.076385 1.472331 17 O 5.535858 4.364692 3.705424 3.891686 1.470317 18 H 5.892387 5.550841 3.777797 1.831529 3.386100 19 H 4.733869 2.445729 1.823373 3.709997 2.882538 16 17 18 19 16 O 0.000000 17 O 2.529984 0.000000 18 H 4.212440 4.233137 0.000000 19 H 3.456026 3.434837 4.999859 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 0.684939 -0.492641 -0.765422 2 6 0 0.859212 0.911554 -0.418993 3 6 0 2.047618 1.293801 0.295861 4 6 0 3.008009 0.376838 0.615810 5 6 0 2.824372 -0.998831 0.289571 6 6 0 1.689219 -1.418362 -0.353133 7 6 0 -0.548843 -0.933313 -1.273720 8 6 0 -0.162898 1.825017 -0.620046 9 1 0 2.173640 2.341077 0.556765 10 1 0 3.911232 0.687657 1.132822 11 1 0 3.590758 -1.718448 0.563308 12 1 0 1.545045 -2.470112 -0.584157 13 1 0 -1.098839 -0.340423 -1.997561 14 1 0 -0.934475 1.701087 -1.368169 15 16 0 -1.920452 0.013631 0.335788 16 8 0 -3.275833 0.056655 -0.237668 17 8 0 -1.729573 -0.633881 1.641975 18 1 0 -0.094970 2.817790 -0.183809 19 1 0 -0.731688 -2.003296 -1.345839 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9694581 0.6468450 0.6010984 Standard basis: 6-31G(d) (6D, 7F) There are 185 symmetry adapted cartesian basis functions of A symmetry. There are 185 symmetry adapted basis functions of A symmetry. 185 basis functions, 364 primitive gaussians, 185 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 682.7843912362 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 185 RedAO= T EigKep= 4.68D-04 NBF= 185 NBsUse= 185 1.00D-06 EigRej= -1.00D+00 NBFU= 185 Initial guess from the checkpoint file: "H:\Yr 3 TS Comp Lab\Exercise 3\C TS B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999714 -0.022450 0.005145 0.006381 Ang= -2.74 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=151355679. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -858.190934575 A.U. after 15 cycles NFock= 15 Conv=0.33D-08 -V/T= 2.0067 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 0.002027241 0.001666584 0.000570356 2 6 0.003730014 -0.001479341 -0.000355047 3 6 -0.000449244 0.000196764 -0.000592208 4 6 0.000565720 -0.000316886 0.000252096 5 6 0.000612796 0.000348770 0.000175240 6 6 -0.000352656 -0.000388109 -0.000362426 7 6 -0.002402822 0.000090934 0.001085592 8 6 -0.002715846 0.000960775 0.001951370 9 1 -0.000001764 0.000049100 0.000095412 10 1 -0.000014058 0.000034413 0.000013318 11 1 0.000001340 -0.000023990 0.000003409 12 1 -0.000012948 -0.000030662 0.000102739 13 1 -0.000032402 -0.000239954 -0.000586365 14 1 0.000209776 0.000083790 -0.000911262 15 16 0.002714272 -0.000420088 -0.004813199 16 8 -0.004684092 -0.000564657 -0.000375200 17 8 0.000709927 -0.000011957 0.003974142 18 1 0.000171559 0.000118338 -0.000176985 19 1 -0.000076812 -0.000073826 -0.000050983 ------------------------------------------------------------------- Cartesian Forces: Max 0.004813199 RMS 0.001422399 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004548489 RMS 0.000767255 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 --- -0.01891 0.00402 0.00858 0.01180 0.01325 Eigenvalues --- 0.01352 0.01722 0.01763 0.01979 0.02070 Eigenvalues --- 0.02106 0.02201 0.02234 0.02692 0.02707 Eigenvalues --- 0.02752 0.02940 0.03844 0.04077 0.04748 Eigenvalues --- 0.05376 0.08817 0.09869 0.10983 0.11224 Eigenvalues --- 0.11666 0.12427 0.12623 0.15215 0.15921 Eigenvalues --- 0.18565 0.18594 0.19397 0.23853 0.29438 Eigenvalues --- 0.30743 0.32307 0.32542 0.35178 0.35459 Eigenvalues --- 0.35480 0.35635 0.36285 0.36976 0.37007 Eigenvalues --- 0.45967 0.47864 0.54220 0.54611 0.76627 Eigenvalues --- 0.78731 Eigenvectors required to have negative eigenvalues: R14 R17 D9 D19 D12 1 0.57423 0.45232 -0.32903 0.28862 -0.26944 D22 R19 R20 A29 A32 1 0.25013 0.12606 0.10564 -0.09196 0.08377 RFO step: Lambda0=1.124829600D-04 Lambda=-2.96567892D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01222989 RMS(Int)= 0.00009621 Iteration 2 RMS(Cart)= 0.00011034 RMS(Int)= 0.00004013 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00004013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75288 -0.00081 0.00000 0.00196 0.00192 2.75480 R2 2.69610 0.00026 0.00000 0.00439 0.00440 2.70050 R3 2.65557 0.00279 0.00000 -0.00006 -0.00006 2.65551 R4 2.71847 -0.00004 0.00000 0.00300 0.00300 2.72147 R5 2.61817 0.00286 0.00000 0.00132 0.00128 2.61945 R6 2.58108 0.00061 0.00000 -0.00044 -0.00044 2.58063 R7 2.05341 0.00005 0.00000 0.00001 0.00001 2.05342 R8 2.69418 -0.00003 0.00000 0.00303 0.00303 2.69722 R9 2.05253 0.00001 0.00000 0.00000 0.00000 2.05253 R10 2.58944 0.00073 0.00000 -0.00033 -0.00033 2.58911 R11 2.05288 0.00001 0.00000 -0.00001 -0.00001 2.05287 R12 2.05306 0.00004 0.00000 0.00001 0.00001 2.05307 R13 2.05099 0.00057 0.00000 0.00053 0.00056 2.05155 R14 4.37851 -0.00015 0.00000 0.04179 0.04181 4.42032 R15 2.05581 0.00007 0.00000 0.00008 0.00008 2.05589 R16 2.04438 0.00066 0.00000 0.00052 0.00048 2.04486 R17 5.10007 0.00067 0.00000 0.06590 0.06592 5.16599 R18 2.05321 0.00009 0.00000 0.00007 0.00007 2.05329 R19 4.72240 -0.00039 0.00000 0.01850 0.01848 4.74088 R20 4.89987 -0.00018 0.00000 0.05026 0.05028 4.95015 R21 2.78230 0.00455 0.00000 0.00770 0.00770 2.79000 R22 2.77850 0.00398 0.00000 0.00744 0.00744 2.78594 A1 2.06293 -0.00005 0.00000 -0.00070 -0.00071 2.06222 A2 2.08670 -0.00014 0.00000 0.00612 0.00609 2.09279 A3 2.11656 0.00018 0.00000 -0.00358 -0.00359 2.11297 A4 2.06364 0.00035 0.00000 -0.00042 -0.00039 2.06324 A5 2.10919 -0.00085 0.00000 0.00288 0.00282 2.11201 A6 2.10176 0.00046 0.00000 -0.00235 -0.00231 2.09946 A7 2.11635 -0.00003 0.00000 0.00061 0.00060 2.11695 A8 2.06147 0.00005 0.00000 -0.00051 -0.00051 2.06096 A9 2.10511 -0.00002 0.00000 -0.00008 -0.00007 2.10504 A10 2.09858 -0.00018 0.00000 0.00010 0.00009 2.09867 A11 2.09915 0.00006 0.00000 -0.00013 -0.00013 2.09902 A12 2.08536 0.00012 0.00000 0.00002 0.00003 2.08539 A13 2.10535 -0.00011 0.00000 -0.00003 -0.00003 2.10531 A14 2.08363 0.00007 0.00000 -0.00001 -0.00001 2.08363 A15 2.09417 0.00003 0.00000 0.00003 0.00004 2.09420 A16 2.11766 0.00001 0.00000 0.00031 0.00031 2.11798 A17 2.06380 0.00003 0.00000 -0.00033 -0.00034 2.06346 A18 2.10141 -0.00004 0.00000 0.00001 0.00001 2.10142 A19 2.11162 0.00015 0.00000 0.00275 0.00272 2.11434 A20 1.71158 0.00108 0.00000 0.00169 0.00170 1.71327 A21 2.07141 -0.00034 0.00000 0.00072 0.00069 2.07211 A22 1.99095 -0.00013 0.00000 0.00070 0.00070 1.99165 A23 1.92679 -0.00020 0.00000 -0.00018 -0.00017 1.92662 A24 2.15433 0.00016 0.00000 -0.00107 -0.00107 2.15327 A25 1.55732 0.00116 0.00000 0.00008 0.00008 1.55740 A26 2.09214 -0.00049 0.00000 -0.00173 -0.00175 2.09039 A27 2.01187 0.00012 0.00000 0.00155 0.00156 2.01343 A28 2.10805 0.00009 0.00000 0.01016 0.01017 2.11822 A29 1.20550 -0.00015 0.00000 -0.01037 -0.01031 1.19519 A30 1.14217 -0.00008 0.00000 -0.00716 -0.00716 1.13500 A31 1.86120 0.00081 0.00000 0.01451 0.01450 1.87569 A32 1.93935 0.00011 0.00000 0.00582 0.00572 1.94507 A33 1.10436 0.00005 0.00000 -0.00736 -0.00733 1.09703 A34 2.02856 0.00067 0.00000 0.01983 0.01982 2.04838 A35 2.12429 -0.00050 0.00000 -0.02104 -0.02099 2.10330 A36 0.86791 -0.00003 0.00000 -0.00285 -0.00287 0.86504 A37 1.51390 0.00065 0.00000 0.01874 0.01873 1.53263 A38 2.38098 0.00029 0.00000 0.00585 0.00558 2.38656 A39 1.64595 0.00064 0.00000 0.02450 0.02445 1.67040 A40 2.53403 -0.00039 0.00000 -0.02593 -0.02588 2.50815 A41 2.06962 -0.00044 0.00000 -0.00307 -0.00318 2.06644 D1 0.02207 -0.00001 0.00000 -0.00014 -0.00013 0.02194 D2 -2.97961 0.00024 0.00000 -0.00089 -0.00090 -2.98051 D3 2.96915 -0.00005 0.00000 0.00986 0.00989 2.97903 D4 -0.03253 0.00020 0.00000 0.00910 0.00912 -0.02341 D5 -0.05927 -0.00008 0.00000 -0.00165 -0.00165 -0.06093 D6 3.10908 -0.00008 0.00000 -0.00114 -0.00115 3.10793 D7 -3.00286 0.00000 0.00000 -0.01296 -0.01293 -3.01579 D8 0.16549 0.00000 0.00000 -0.01245 -0.01243 0.15306 D9 0.71859 0.00075 0.00000 -0.02194 -0.02194 0.69665 D10 -0.86667 0.00037 0.00000 -0.01138 -0.01136 -0.87804 D11 -2.93673 0.00001 0.00000 -0.01267 -0.01266 -2.94939 D12 -2.62365 0.00068 0.00000 -0.01126 -0.01125 -2.63491 D13 2.07427 0.00030 0.00000 -0.00070 -0.00068 2.07359 D14 0.00421 -0.00006 0.00000 -0.00198 -0.00197 0.00224 D15 0.02829 0.00010 0.00000 0.00187 0.00187 0.03017 D16 -3.13735 0.00015 0.00000 0.00279 0.00279 -3.13457 D17 3.03059 -0.00026 0.00000 0.00306 0.00305 3.03365 D18 -0.13506 -0.00021 0.00000 0.00398 0.00397 -0.13109 D19 -0.45771 -0.00099 0.00000 0.00081 0.00083 -0.45688 D20 0.74037 -0.00074 0.00000 -0.00503 -0.00504 0.73533 D21 2.93297 -0.00001 0.00000 0.00673 0.00672 2.93969 D22 2.82684 -0.00072 0.00000 -0.00013 -0.00011 2.82673 D23 -2.25826 -0.00047 0.00000 -0.00597 -0.00598 -2.26424 D24 -0.06566 0.00026 0.00000 0.00579 0.00578 -0.05988 D25 -0.04301 -0.00009 0.00000 -0.00188 -0.00188 -0.04489 D26 3.11333 -0.00001 0.00000 -0.00094 -0.00095 3.11238 D27 3.12324 -0.00015 0.00000 -0.00281 -0.00282 3.12042 D28 -0.00361 -0.00006 0.00000 -0.00188 -0.00188 -0.00549 D29 0.00572 0.00000 0.00000 0.00004 0.00004 0.00576 D30 -3.12630 0.00006 0.00000 0.00058 0.00059 -3.12571 D31 3.13269 -0.00009 0.00000 -0.00089 -0.00089 3.13180 D32 0.00067 -0.00002 0.00000 -0.00034 -0.00034 0.00033 D33 0.04646 0.00009 0.00000 0.00175 0.00176 0.04822 D34 -3.12246 0.00008 0.00000 0.00123 0.00124 -3.12123 D35 -3.10476 0.00002 0.00000 0.00120 0.00120 -3.10356 D36 0.00950 0.00002 0.00000 0.00068 0.00068 0.01018 D37 0.85909 -0.00033 0.00000 -0.00221 -0.00220 0.85689 D38 1.29882 -0.00019 0.00000 -0.00557 -0.00553 1.29328 D39 2.81918 0.00014 0.00000 0.01334 0.01333 2.83252 D40 -1.18476 0.00027 0.00000 0.02469 0.02476 -1.15999 D41 3.03625 -0.00022 0.00000 -0.00053 -0.00054 3.03571 D42 -2.80720 -0.00008 0.00000 -0.00389 -0.00388 -2.81108 D43 -1.28684 0.00025 0.00000 0.01501 0.01499 -1.27185 D44 0.99241 0.00039 0.00000 0.02637 0.02642 1.01883 D45 -0.85880 0.00034 0.00000 0.00472 0.00468 -0.85412 D46 -1.33744 0.00009 0.00000 0.00438 0.00435 -1.33309 D47 -2.58352 -0.00032 0.00000 -0.00136 -0.00134 -2.58486 D48 0.93083 0.00052 0.00000 0.01140 0.01154 0.94237 D49 -3.03822 0.00007 0.00000 0.00274 0.00267 -3.03555 D50 2.76633 -0.00017 0.00000 0.00240 0.00234 2.76866 D51 1.52024 -0.00058 0.00000 -0.00334 -0.00335 1.51689 D52 -1.24859 0.00025 0.00000 0.00942 0.00953 -1.23906 Item Value Threshold Converged? Maximum Force 0.004548 0.000450 NO RMS Force 0.000767 0.000300 NO Maximum Displacement 0.064042 0.001800 NO RMS Displacement 0.012249 0.001200 NO Predicted change in Energy=-9.321471D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.814834 0.107782 0.028312 2 6 0 -1.759315 1.563844 -0.015391 3 6 0 -0.597271 2.217548 0.528966 4 6 0 0.445254 1.499894 1.041815 5 6 0 0.378649 0.075252 1.098011 6 6 0 -0.725075 -0.590720 0.633854 7 6 0 -3.005175 -0.558446 -0.309199 8 6 0 -2.858607 2.308784 -0.412939 9 1 0 -0.561085 3.303219 0.501323 10 1 0 1.325322 2.009383 1.423424 11 1 0 1.209761 -0.480864 1.522403 12 1 0 -0.779938 -1.674010 0.695672 13 1 0 -3.621933 -0.221553 -1.136674 14 1 0 -3.627544 1.929418 -1.073051 15 16 0 -4.464392 0.655766 1.057517 16 8 0 -5.834804 0.422402 0.560235 17 8 0 -4.187124 0.419374 2.486038 18 1 0 -2.864601 3.384700 -0.261385 19 1 0 -3.086320 -1.622770 -0.098913 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.457775 0.000000 3 C 2.486810 1.440139 0.000000 4 C 2.841331 2.445792 1.365613 0.000000 5 C 2.440631 2.833101 2.421913 1.427305 0.000000 6 C 1.429042 2.476554 2.813131 2.430385 1.370098 7 C 1.405236 2.478428 3.769173 4.238805 3.719151 8 C 2.475596 1.386154 2.451357 3.699475 4.213249 9 H 3.465031 2.174436 1.086626 2.134674 3.414514 10 H 3.927212 3.432736 2.130668 1.086150 2.177830 11 H 3.424468 3.919318 3.396131 2.176888 1.086333 12 H 2.165910 3.456659 3.899408 3.419734 2.136380 13 H 2.175146 2.813230 4.227547 4.924551 4.592011 14 H 2.795939 2.177744 3.439773 4.609212 4.919454 15 S 2.894773 3.048472 4.203945 4.981709 4.877877 16 O 4.067197 4.271282 5.536721 6.389995 6.246337 17 O 3.430054 3.668953 4.466610 4.971140 4.784488 18 H 3.453133 2.144222 2.669773 4.025663 4.828983 19 H 2.151203 3.452887 4.619268 4.850186 4.040039 6 7 8 9 10 6 C 0.000000 7 C 2.467640 0.000000 8 C 3.748982 2.872848 0.000000 9 H 3.899644 4.641441 2.665217 0.000000 10 H 3.404127 5.324371 4.578988 2.466336 0.000000 11 H 2.131942 4.596354 5.298991 4.300905 2.494891 12 H 1.086438 2.684386 4.627369 4.985828 4.304547 13 H 3.415090 1.085635 2.740267 4.947306 6.000542 14 H 4.205824 2.675870 1.082096 3.710681 5.547041 15 S 3.964305 2.339132 2.733726 4.749122 5.957093 16 O 5.209719 3.118458 3.655579 6.009550 7.384511 17 O 4.054216 3.188492 3.706602 5.040220 5.834753 18 H 4.602499 3.945941 1.086554 2.427869 4.720755 19 H 2.679095 1.087929 3.950644 5.567985 5.913766 11 12 13 14 15 11 H 0.000000 12 H 2.462921 0.000000 13 H 5.521159 3.680226 0.000000 14 H 5.995445 4.921579 2.151919 0.000000 15 S 5.805520 4.374242 2.508765 2.619508 0.000000 16 O 7.167116 5.474026 2.861988 3.132206 1.476407 17 O 5.555663 4.381391 3.722132 3.906466 1.474256 18 H 5.892785 5.554487 3.787446 1.832684 3.427232 19 H 4.731693 2.439957 1.824072 3.722890 2.903126 16 17 18 19 16 O 0.000000 17 O 2.534477 0.000000 18 H 4.274620 4.253300 0.000000 19 H 3.488749 3.473341 5.015009 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 0.691802 -0.491440 -0.763613 2 6 0 0.873883 0.913269 -0.419018 3 6 0 2.064522 1.289514 0.298493 4 6 0 3.019718 0.368124 0.620265 5 6 0 2.828788 -1.008649 0.295854 6 6 0 1.691871 -1.423175 -0.346607 7 6 0 -0.536543 -0.931325 -1.285492 8 6 0 -0.140197 1.835936 -0.623349 9 1 0 2.194896 2.336087 0.560108 10 1 0 3.923933 0.674952 1.137928 11 1 0 3.591018 -1.731897 0.571601 12 1 0 1.541709 -2.474677 -0.574956 13 1 0 -1.087726 -0.332956 -2.004348 14 1 0 -0.911219 1.716733 -1.373180 15 16 0 -1.940795 0.012940 0.329432 16 8 0 -3.304689 0.047561 -0.234812 17 8 0 -1.743520 -0.614786 1.648702 18 1 0 -0.059978 2.830082 -0.192258 19 1 0 -0.717311 -2.001097 -1.366117 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9606398 0.6391256 0.5946976 Standard basis: 6-31G(d) (6D, 7F) There are 185 symmetry adapted cartesian basis functions of A symmetry. There are 185 symmetry adapted basis functions of A symmetry. 185 basis functions, 364 primitive gaussians, 185 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 680.2964278356 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 185 RedAO= T EigKep= 4.70D-04 NBF= 185 NBsUse= 185 1.00D-06 EigRej= -1.00D+00 NBFU= 185 Initial guess from the checkpoint file: "H:\Yr 3 TS Comp Lab\Exercise 3\C TS B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000593 0.001105 0.001258 Ang= 0.20 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=151355679. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -858.191027369 A.U. after 13 cycles NFock= 13 Conv=0.58D-08 -V/T= 2.0067 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 0.000467606 -0.000034836 0.000219587 2 6 0.001242722 -0.000088799 -0.000017392 3 6 -0.000250790 -0.000262483 -0.000251132 4 6 -0.000001467 -0.000343675 0.000029739 5 6 -0.000064464 0.000300910 -0.000056706 6 6 -0.000258525 0.000311677 -0.000188766 7 6 -0.000264237 0.000103889 0.000343852 8 6 -0.000537143 -0.000099951 0.000972844 9 1 0.000001688 0.000006058 -0.000003493 10 1 -0.000004840 -0.000006170 0.000016098 11 1 -0.000007647 -0.000000114 0.000006247 12 1 -0.000003438 -0.000001620 -0.000002771 13 1 0.000052173 -0.000070978 -0.000109194 14 1 -0.000015508 -0.000046385 -0.000232624 15 16 -0.000401194 0.000734007 -0.000729363 16 8 0.000112939 -0.000507374 0.000643896 17 8 -0.000035903 -0.000068996 -0.000547158 18 1 -0.000010006 0.000025482 -0.000095322 19 1 -0.000021966 0.000049361 0.000001656 ------------------------------------------------------------------- Cartesian Forces: Max 0.001242722 RMS 0.000329464 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000599053 RMS 0.000171940 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 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.01339 0.00242 0.00665 0.01110 0.01305 Eigenvalues --- 0.01347 0.01653 0.01767 0.01968 0.02073 Eigenvalues --- 0.02111 0.02203 0.02237 0.02652 0.02708 Eigenvalues --- 0.02729 0.02972 0.03841 0.04045 0.04908 Eigenvalues --- 0.05336 0.08759 0.09873 0.10970 0.11168 Eigenvalues --- 0.11666 0.12427 0.12621 0.15200 0.15850 Eigenvalues --- 0.18568 0.18594 0.19393 0.23849 0.29342 Eigenvalues --- 0.30729 0.32275 0.32544 0.35177 0.35459 Eigenvalues --- 0.35480 0.35635 0.36283 0.36976 0.37007 Eigenvalues --- 0.45964 0.47804 0.54219 0.54615 0.76694 Eigenvalues --- 0.78730 Eigenvectors required to have negative eigenvalues: R14 R17 D9 D19 D12 1 0.59148 0.42143 -0.33639 0.29801 -0.27859 D22 R19 A29 R3 A32 1 0.26590 0.12029 -0.08996 -0.07897 0.07748 RFO step: Lambda0=2.646816432D-05 Lambda=-1.19683265D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02606630 RMS(Int)= 0.00046026 Iteration 2 RMS(Cart)= 0.00043800 RMS(Int)= 0.00016702 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00016702 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75480 -0.00024 0.00000 0.00371 0.00381 2.75860 R2 2.70050 -0.00046 0.00000 -0.00115 -0.00116 2.69934 R3 2.65551 0.00024 0.00000 0.00039 0.00046 2.65597 R4 2.72147 -0.00040 0.00000 0.00178 0.00177 2.72324 R5 2.61945 0.00060 0.00000 -0.00242 -0.00237 2.61709 R6 2.58063 -0.00002 0.00000 -0.00144 -0.00143 2.57921 R7 2.05342 0.00001 0.00000 0.00008 0.00008 2.05350 R8 2.69722 -0.00038 0.00000 0.00093 0.00095 2.69816 R9 2.05253 0.00000 0.00000 -0.00004 -0.00004 2.05248 R10 2.58911 -0.00010 0.00000 -0.00054 -0.00053 2.58858 R11 2.05287 0.00000 0.00000 0.00008 0.00008 2.05295 R12 2.05307 0.00000 0.00000 -0.00001 -0.00001 2.05306 R13 2.05155 0.00011 0.00000 0.00061 0.00066 2.05222 R14 4.42032 -0.00003 0.00000 -0.01387 -0.01396 4.40636 R15 2.05589 -0.00005 0.00000 -0.00016 -0.00016 2.05572 R16 2.04486 0.00029 0.00000 0.00076 0.00079 2.04565 R17 5.16599 -0.00005 0.00000 0.09824 0.09807 5.26407 R18 2.05329 0.00001 0.00000 -0.00005 -0.00005 2.05324 R19 4.74088 -0.00011 0.00000 0.00840 0.00843 4.74930 R20 4.95015 -0.00018 0.00000 0.05159 0.05165 5.00181 R21 2.79000 -0.00024 0.00000 0.00314 0.00314 2.79314 R22 2.78594 -0.00053 0.00000 0.00265 0.00265 2.78860 A1 2.06222 -0.00004 0.00000 -0.00108 -0.00109 2.06113 A2 2.09279 0.00009 0.00000 0.00307 0.00303 2.09582 A3 2.11297 -0.00005 0.00000 -0.00086 -0.00083 2.11214 A4 2.06324 0.00006 0.00000 -0.00018 -0.00018 2.06306 A5 2.11201 -0.00031 0.00000 0.00092 0.00085 2.11286 A6 2.09946 0.00023 0.00000 -0.00052 -0.00045 2.09900 A7 2.11695 -0.00002 0.00000 0.00032 0.00030 2.11725 A8 2.06096 0.00001 0.00000 -0.00075 -0.00075 2.06022 A9 2.10504 0.00001 0.00000 0.00047 0.00048 2.10552 A10 2.09867 -0.00006 0.00000 -0.00064 -0.00062 2.09805 A11 2.09902 0.00004 0.00000 0.00094 0.00093 2.09995 A12 2.08539 0.00002 0.00000 -0.00030 -0.00031 2.08508 A13 2.10531 -0.00001 0.00000 0.00116 0.00117 2.10648 A14 2.08363 0.00001 0.00000 -0.00076 -0.00077 2.08285 A15 2.09420 0.00000 0.00000 -0.00038 -0.00038 2.09382 A16 2.11798 0.00006 0.00000 0.00053 0.00052 2.11850 A17 2.06346 -0.00003 0.00000 -0.00043 -0.00043 2.06303 A18 2.10142 -0.00002 0.00000 -0.00009 -0.00009 2.10133 A19 2.11434 0.00004 0.00000 -0.00116 -0.00113 2.11321 A20 1.71327 0.00028 0.00000 0.00766 0.00761 1.72089 A21 2.07211 -0.00014 0.00000 0.00245 0.00255 2.07465 A22 1.99165 0.00002 0.00000 -0.00234 -0.00245 1.98920 A23 1.92662 -0.00004 0.00000 -0.01688 -0.01694 1.90968 A24 2.15327 0.00005 0.00000 -0.00027 -0.00036 2.15291 A25 1.55740 0.00033 0.00000 -0.01063 -0.01064 1.54677 A26 2.09039 -0.00009 0.00000 0.00260 0.00268 2.09306 A27 2.01343 -0.00002 0.00000 0.00034 0.00029 2.01372 A28 2.11822 -0.00001 0.00000 0.02002 0.01999 2.13821 A29 1.19519 -0.00007 0.00000 -0.01178 -0.01185 1.18334 A30 1.13500 -0.00004 0.00000 -0.00775 -0.00779 1.12722 A31 1.87569 0.00007 0.00000 -0.00606 -0.00588 1.86982 A32 1.94507 -0.00015 0.00000 -0.02470 -0.02490 1.92017 A33 1.09703 0.00000 0.00000 -0.01245 -0.01245 1.08458 A34 2.04838 0.00053 0.00000 0.04934 0.04888 2.09726 A35 2.10330 -0.00011 0.00000 -0.01817 -0.01859 2.08471 A36 0.86504 -0.00003 0.00000 -0.00676 -0.00673 0.85831 A37 1.53263 0.00015 0.00000 0.01031 0.01089 1.54352 A38 2.38656 -0.00012 0.00000 -0.02333 -0.02373 2.36283 A39 1.67040 0.00044 0.00000 0.05059 0.05038 1.72077 A40 2.50815 -0.00005 0.00000 -0.02517 -0.02573 2.48242 A41 2.06644 -0.00029 0.00000 -0.00986 -0.01077 2.05566 D1 0.02194 0.00002 0.00000 0.00383 0.00381 0.02575 D2 -2.98051 0.00009 0.00000 0.00212 0.00205 -2.97846 D3 2.97903 -0.00002 0.00000 0.01049 0.01051 2.98955 D4 -0.02341 0.00005 0.00000 0.00878 0.00875 -0.01466 D5 -0.06093 -0.00003 0.00000 -0.00024 -0.00023 -0.06115 D6 3.10793 -0.00002 0.00000 -0.00049 -0.00048 3.10745 D7 -3.01579 0.00000 0.00000 -0.00742 -0.00742 -3.02321 D8 0.15306 0.00001 0.00000 -0.00766 -0.00767 0.14539 D9 0.69665 0.00022 0.00000 -0.00950 -0.00958 0.68707 D10 -0.87804 0.00013 0.00000 -0.02673 -0.02686 -0.90490 D11 -2.94939 0.00005 0.00000 -0.01248 -0.01254 -2.96193 D12 -2.63491 0.00019 0.00000 -0.00265 -0.00269 -2.63760 D13 2.07359 0.00009 0.00000 -0.01988 -0.01998 2.05362 D14 0.00224 0.00001 0.00000 -0.00563 -0.00565 -0.00341 D15 0.03017 -0.00001 0.00000 -0.00476 -0.00476 0.02540 D16 -3.13457 0.00002 0.00000 -0.00280 -0.00281 -3.13737 D17 3.03365 -0.00012 0.00000 -0.00295 -0.00291 3.03074 D18 -0.13109 -0.00009 0.00000 -0.00098 -0.00095 -0.13203 D19 -0.45688 -0.00030 0.00000 0.01998 0.02006 -0.43682 D20 0.73533 -0.00018 0.00000 -0.01096 -0.01091 0.72442 D21 2.93969 0.00001 0.00000 0.00708 0.00714 2.94683 D22 2.82673 -0.00022 0.00000 0.01821 0.01824 2.84497 D23 -2.26424 -0.00009 0.00000 -0.01273 -0.01274 -2.27697 D24 -0.05988 0.00009 0.00000 0.00531 0.00531 -0.05457 D25 -0.04489 -0.00001 0.00000 0.00204 0.00205 -0.04284 D26 3.11238 0.00002 0.00000 0.00212 0.00212 3.11450 D27 3.12042 -0.00004 0.00000 0.00004 0.00005 3.12048 D28 -0.00549 -0.00001 0.00000 0.00012 0.00013 -0.00536 D29 0.00576 0.00001 0.00000 0.00174 0.00174 0.00749 D30 -3.12571 0.00002 0.00000 0.00012 0.00011 -3.12560 D31 3.13180 -0.00002 0.00000 0.00167 0.00167 3.13347 D32 0.00033 -0.00001 0.00000 0.00004 0.00005 0.00038 D33 0.04822 0.00001 0.00000 -0.00254 -0.00255 0.04567 D34 -3.12123 0.00000 0.00000 -0.00229 -0.00229 -3.12352 D35 -3.10356 0.00000 0.00000 -0.00091 -0.00091 -3.10447 D36 0.01018 -0.00001 0.00000 -0.00066 -0.00066 0.00952 D37 0.85689 -0.00012 0.00000 0.00496 0.00502 0.86191 D38 1.29328 -0.00003 0.00000 -0.00014 -0.00007 1.29322 D39 2.83252 0.00043 0.00000 0.05843 0.05813 2.89065 D40 -1.15999 -0.00001 0.00000 0.02175 0.02162 -1.13838 D41 3.03571 -0.00014 0.00000 0.00470 0.00478 3.04049 D42 -2.81108 -0.00005 0.00000 -0.00040 -0.00031 -2.81139 D43 -1.27185 0.00041 0.00000 0.05817 0.05789 -1.21395 D44 1.01883 -0.00004 0.00000 0.02149 0.02137 1.04020 D45 -0.85412 0.00012 0.00000 -0.00216 -0.00231 -0.85642 D46 -1.33309 0.00006 0.00000 -0.00430 -0.00450 -1.33759 D47 -2.58486 0.00024 0.00000 0.02594 0.02643 -2.55843 D48 0.94237 -0.00006 0.00000 -0.03275 -0.03257 0.90981 D49 -3.03555 -0.00001 0.00000 -0.00579 -0.00599 -3.04154 D50 2.76866 -0.00007 0.00000 -0.00792 -0.00818 2.76049 D51 1.51689 0.00011 0.00000 0.02232 0.02275 1.53965 D52 -1.23906 -0.00019 0.00000 -0.03638 -0.03624 -1.27530 Item Value Threshold Converged? Maximum Force 0.000599 0.000450 NO RMS Force 0.000172 0.000300 YES Maximum Displacement 0.169679 0.001800 NO RMS Displacement 0.026055 0.001200 NO Predicted change in Energy=-4.899915D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.821744 0.119131 0.030705 2 6 0 -1.752699 1.576324 -0.022301 3 6 0 -0.584088 2.222942 0.518939 4 6 0 0.448633 1.499701 1.041669 5 6 0 0.366550 0.075878 1.109647 6 6 0 -0.740747 -0.583596 0.645549 7 6 0 -3.012542 -0.542739 -0.314694 8 6 0 -2.842616 2.329014 -0.426642 9 1 0 -0.537252 3.307961 0.481727 10 1 0 1.332755 2.002687 1.422467 11 1 0 1.190469 -0.484754 1.542148 12 1 0 -0.805306 -1.665886 0.714926 13 1 0 -3.622197 -0.202261 -1.146416 14 1 0 -3.623234 1.946996 -1.072037 15 16 0 -4.478898 0.636400 1.062430 16 8 0 -5.849595 0.332612 0.600276 17 8 0 -4.158048 0.379154 2.479630 18 1 0 -2.838087 3.406780 -0.288998 19 1 0 -3.100384 -1.607340 -0.109001 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459790 0.000000 3 C 2.489213 1.441078 0.000000 4 C 2.842997 2.446174 1.364858 0.000000 5 C 2.440209 2.832642 2.421267 1.427807 0.000000 6 C 1.428431 2.476959 2.813756 2.431391 1.369817 7 C 1.405479 2.482564 3.773767 4.241581 3.718830 8 C 2.476879 1.384902 2.450780 3.698110 4.211361 9 H 3.467272 2.174839 1.086667 2.134316 3.414309 10 H 3.928823 3.433536 2.130531 1.086128 2.178073 11 H 3.423823 3.918900 3.395236 2.176893 1.086373 12 H 2.165085 3.457309 3.900043 3.420537 2.136070 13 H 2.174980 2.814609 4.229081 4.925043 4.591001 14 H 2.793295 2.176751 3.441476 4.609547 4.917236 15 S 2.896979 3.080951 4.240524 5.002628 4.877990 16 O 4.073520 4.326543 5.595134 6.420639 6.242262 17 O 3.394578 3.671318 4.474042 4.954278 4.737174 18 H 3.455980 2.144706 2.671094 4.026183 4.829163 19 H 2.152938 3.458249 4.625701 4.855231 4.042024 6 7 8 9 10 6 C 0.000000 7 C 2.466736 0.000000 8 C 3.748432 2.878953 0.000000 9 H 3.900316 4.646422 2.664240 0.000000 10 H 3.404684 5.327150 4.578146 2.466913 0.000000 11 H 2.131491 4.595272 5.297094 4.300488 2.494380 12 H 1.086432 2.682064 4.627423 4.986521 4.304689 13 H 3.414573 1.085986 2.744664 4.948677 6.001042 14 H 4.202705 2.673068 1.082514 3.713448 5.548647 15 S 3.954232 2.331746 2.785624 4.796981 5.980943 16 O 5.190550 3.106812 3.752613 6.089971 7.419656 17 O 3.996084 3.157581 3.738814 5.067513 5.822575 18 H 4.603837 3.953453 1.086529 2.428502 4.721918 19 H 2.680538 1.087843 3.957553 5.574835 5.918649 11 12 13 14 15 11 H 0.000000 12 H 2.462212 0.000000 13 H 5.519958 3.679900 0.000000 14 H 5.993255 4.918015 2.150545 0.000000 15 S 5.799038 4.349317 2.513223 2.646842 0.000000 16 O 7.149665 5.426969 2.880681 3.218625 1.478067 17 O 5.498349 4.305491 3.711252 3.918991 1.475661 18 H 5.892910 5.556258 3.791461 1.833187 3.491937 19 H 4.732643 2.439194 1.822845 3.719424 2.882173 16 17 18 19 16 O 0.000000 17 O 2.528926 0.000000 18 H 4.394372 4.309770 0.000000 19 H 3.438698 3.430134 5.024201 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 0.679204 -0.457813 -0.774568 2 6 0 0.898973 0.934401 -0.394531 3 6 0 2.102690 1.261549 0.327097 4 6 0 3.032259 0.307718 0.625335 5 6 0 2.802286 -1.055726 0.269293 6 6 0 1.654812 -1.424384 -0.381702 7 6 0 -0.556695 -0.854178 -1.313845 8 6 0 -0.089613 1.887964 -0.571643 9 1 0 2.261685 2.298032 0.612173 10 1 0 3.945605 0.576691 1.147951 11 1 0 3.544904 -1.805657 0.526834 12 1 0 1.477075 -2.465708 -0.635450 13 1 0 -1.091382 -0.220514 -2.015234 14 1 0 -0.876155 1.799730 -1.310157 15 16 0 -1.953836 0.025988 0.332467 16 8 0 -3.326835 0.023776 -0.214846 17 8 0 -1.723300 -0.667631 1.614388 18 1 0 0.018940 2.871179 -0.122143 19 1 0 -0.761733 -1.915923 -1.432409 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9565477 0.6378469 0.5915410 Standard basis: 6-31G(d) (6D, 7F) There are 185 symmetry adapted cartesian basis functions of A symmetry. There are 185 symmetry adapted basis functions of A symmetry. 185 basis functions, 364 primitive gaussians, 185 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 679.4429631397 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 185 RedAO= T EigKep= 4.69D-04 NBF= 185 NBsUse= 185 1.00D-06 EigRej= -1.00D+00 NBFU= 185 Initial guess from the checkpoint file: "H:\Yr 3 TS Comp Lab\Exercise 3\C TS B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999838 -0.017249 -0.001071 0.005037 Ang= -2.06 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=151355679. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -858.191081460 A.U. after 15 cycles NFock= 15 Conv=0.34D-08 -V/T= 2.0067 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 -0.001007516 -0.000530852 -0.000736763 2 6 -0.001181162 0.000476599 0.000093946 3 6 0.000138815 0.000028661 0.000152050 4 6 -0.000166586 0.000122799 -0.000094461 5 6 -0.000113803 -0.000202809 -0.000067526 6 6 0.000170667 -0.000032503 0.000365534 7 6 0.000605021 0.000548684 -0.000433744 8 6 0.000979303 -0.000400987 -0.000417840 9 1 0.000000894 -0.000031123 0.000011075 10 1 -0.000022180 0.000025615 -0.000015171 11 1 -0.000022250 -0.000016654 -0.000028283 12 1 0.000023177 0.000035209 0.000008505 13 1 0.000208375 0.000025916 0.000124589 14 1 0.000055288 0.000002450 0.000462075 15 16 -0.002407030 -0.001304374 0.002228478 16 8 0.001778515 0.000498460 -0.000268832 17 8 0.000484129 0.000740727 -0.001534228 18 1 0.000182560 -0.000014343 -0.000012076 19 1 0.000293784 0.000028528 0.000162672 ------------------------------------------------------------------- Cartesian Forces: Max 0.002407030 RMS 0.000668191 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001667819 RMS 0.000306342 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 3 4 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.01596 0.00260 0.00616 0.01104 0.01310 Eigenvalues --- 0.01349 0.01659 0.01766 0.01966 0.02076 Eigenvalues --- 0.02110 0.02200 0.02251 0.02642 0.02706 Eigenvalues --- 0.02727 0.02969 0.03826 0.04033 0.04865 Eigenvalues --- 0.05344 0.08754 0.09843 0.11008 0.11332 Eigenvalues --- 0.11666 0.12427 0.12623 0.15179 0.15813 Eigenvalues --- 0.18567 0.18593 0.19390 0.23844 0.29432 Eigenvalues --- 0.30690 0.32245 0.32537 0.35175 0.35459 Eigenvalues --- 0.35480 0.35635 0.36282 0.36975 0.37006 Eigenvalues --- 0.45960 0.47930 0.54220 0.54612 0.76708 Eigenvalues --- 0.78729 Eigenvectors required to have negative eigenvalues: R14 R17 D9 D19 D22 1 0.54336 0.49160 -0.31337 0.30925 0.27152 D12 R19 R20 A29 R3 1 -0.26105 0.13132 0.09793 -0.09555 -0.08006 RFO step: Lambda0=2.555976351D-05 Lambda=-4.84893541D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00771595 RMS(Int)= 0.00004949 Iteration 2 RMS(Cart)= 0.00004890 RMS(Int)= 0.00001745 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001745 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75860 0.00008 0.00000 -0.00228 -0.00228 2.75632 R2 2.69934 0.00018 0.00000 -0.00150 -0.00150 2.69784 R3 2.65597 -0.00122 0.00000 0.00149 0.00149 2.65746 R4 2.72324 0.00003 0.00000 -0.00139 -0.00139 2.72186 R5 2.61709 -0.00112 0.00000 0.00065 0.00065 2.61773 R6 2.57921 -0.00017 0.00000 0.00062 0.00062 2.57983 R7 2.05350 -0.00003 0.00000 -0.00007 -0.00007 2.05343 R8 2.69816 0.00011 0.00000 -0.00124 -0.00124 2.69693 R9 2.05248 -0.00001 0.00000 0.00000 0.00000 2.05248 R10 2.58858 -0.00023 0.00000 0.00064 0.00064 2.58922 R11 2.05295 -0.00002 0.00000 -0.00006 -0.00006 2.05288 R12 2.05306 -0.00004 0.00000 -0.00005 -0.00005 2.05301 R13 2.05222 -0.00027 0.00000 0.00010 0.00014 2.05236 R14 4.40636 0.00004 0.00000 -0.03111 -0.03111 4.37525 R15 2.05572 -0.00002 0.00000 0.00016 0.00016 2.05588 R16 2.04565 -0.00023 0.00000 -0.00092 -0.00092 2.04474 R17 5.26407 0.00007 0.00000 -0.01396 -0.01396 5.25011 R18 2.05324 -0.00002 0.00000 -0.00001 -0.00001 2.05323 R19 4.74930 0.00017 0.00000 -0.00019 -0.00020 4.74910 R20 5.00181 0.00000 0.00000 0.00339 0.00338 5.00518 R21 2.79314 -0.00167 0.00000 -0.00254 -0.00254 2.79060 R22 2.78860 -0.00150 0.00000 -0.00238 -0.00238 2.78622 A1 2.06113 -0.00002 0.00000 0.00071 0.00071 2.06184 A2 2.09582 0.00014 0.00000 -0.00341 -0.00343 2.09239 A3 2.11214 -0.00012 0.00000 0.00144 0.00143 2.11357 A4 2.06306 -0.00002 0.00000 0.00028 0.00029 2.06335 A5 2.11286 0.00013 0.00000 -0.00135 -0.00136 2.11150 A6 2.09900 -0.00010 0.00000 0.00114 0.00115 2.10016 A7 2.11725 -0.00002 0.00000 -0.00050 -0.00050 2.11675 A8 2.06022 0.00001 0.00000 0.00073 0.00073 2.06095 A9 2.10552 0.00000 0.00000 -0.00022 -0.00022 2.10530 A10 2.09805 0.00007 0.00000 0.00016 0.00015 2.09820 A11 2.09995 -0.00007 0.00000 -0.00060 -0.00060 2.09935 A12 2.08508 0.00000 0.00000 0.00043 0.00043 2.08551 A13 2.10648 0.00000 0.00000 -0.00041 -0.00041 2.10607 A14 2.08285 0.00003 0.00000 0.00061 0.00061 2.08346 A15 2.09382 -0.00003 0.00000 -0.00020 -0.00020 2.09361 A16 2.11850 -0.00001 0.00000 -0.00048 -0.00048 2.11802 A17 2.06303 0.00003 0.00000 0.00074 0.00074 2.06378 A18 2.10133 -0.00002 0.00000 -0.00028 -0.00028 2.10105 A19 2.11321 -0.00006 0.00000 -0.00363 -0.00370 2.10952 A20 1.72089 -0.00014 0.00000 0.00297 0.00298 1.72387 A21 2.07465 -0.00010 0.00000 -0.00402 -0.00404 2.07062 A22 1.98920 0.00016 0.00000 0.00014 0.00008 1.98928 A23 1.90968 0.00004 0.00000 -0.00166 -0.00166 1.90801 A24 2.15291 0.00001 0.00000 -0.00063 -0.00064 2.15226 A25 1.54677 -0.00020 0.00000 -0.00240 -0.00239 1.54437 A26 2.09306 0.00005 0.00000 -0.00163 -0.00163 2.09143 A27 2.01372 -0.00002 0.00000 0.00050 0.00048 2.01420 A28 2.13821 0.00008 0.00000 0.00235 0.00234 2.14056 A29 1.18334 -0.00014 0.00000 0.00281 0.00280 1.18614 A30 1.12722 -0.00010 0.00000 0.00077 0.00075 1.12796 A31 1.86982 -0.00022 0.00000 -0.00058 -0.00061 1.86921 A32 1.92017 -0.00008 0.00000 -0.00543 -0.00538 1.91479 A33 1.08458 -0.00014 0.00000 0.00090 0.00091 1.08549 A34 2.09726 -0.00028 0.00000 0.00789 0.00789 2.10514 A35 2.08471 -0.00046 0.00000 -0.01624 -0.01623 2.06848 A36 0.85831 -0.00007 0.00000 -0.00090 -0.00088 0.85743 A37 1.54352 -0.00021 0.00000 0.00281 0.00282 1.54634 A38 2.36283 -0.00012 0.00000 -0.00377 -0.00387 2.35896 A39 1.72077 -0.00026 0.00000 0.00751 0.00752 1.72829 A40 2.48242 -0.00051 0.00000 -0.01566 -0.01566 2.46676 A41 2.05566 0.00077 0.00000 0.00846 0.00846 2.06412 D1 0.02575 0.00006 0.00000 0.00334 0.00334 0.02909 D2 -2.97846 -0.00003 0.00000 0.00262 0.00261 -2.97585 D3 2.98955 0.00003 0.00000 -0.00435 -0.00434 2.98521 D4 -0.01466 -0.00006 0.00000 -0.00506 -0.00507 -0.01973 D5 -0.06115 -0.00005 0.00000 -0.00480 -0.00480 -0.06595 D6 3.10745 -0.00002 0.00000 -0.00390 -0.00390 3.10355 D7 -3.02321 -0.00004 0.00000 0.00348 0.00349 -3.01972 D8 0.14539 -0.00001 0.00000 0.00438 0.00439 0.14978 D9 0.68707 -0.00008 0.00000 0.01985 0.01983 0.70690 D10 -0.90490 -0.00014 0.00000 0.00138 0.00136 -0.90354 D11 -2.96193 -0.00004 0.00000 0.00318 0.00318 -2.95875 D12 -2.63760 -0.00011 0.00000 0.01184 0.01183 -2.62577 D13 2.05362 -0.00016 0.00000 -0.00663 -0.00664 2.04697 D14 -0.00341 -0.00007 0.00000 -0.00482 -0.00482 -0.00823 D15 0.02540 -0.00004 0.00000 -0.00017 -0.00017 0.02524 D16 -3.13737 -0.00004 0.00000 0.00023 0.00023 -3.13714 D17 3.03074 0.00006 0.00000 0.00034 0.00035 3.03109 D18 -0.13203 0.00006 0.00000 0.00074 0.00074 -0.13129 D19 -0.43682 0.00035 0.00000 -0.00806 -0.00806 -0.44488 D20 0.72442 0.00017 0.00000 0.00028 0.00029 0.72471 D21 2.94683 0.00015 0.00000 0.00080 0.00080 2.94763 D22 2.84497 0.00026 0.00000 -0.00872 -0.00873 2.83624 D23 -2.27697 0.00007 0.00000 -0.00038 -0.00038 -2.27736 D24 -0.05457 0.00005 0.00000 0.00014 0.00014 -0.05443 D25 -0.04284 0.00000 0.00000 -0.00170 -0.00170 -0.04454 D26 3.11450 0.00000 0.00000 -0.00039 -0.00039 3.11411 D27 3.12048 0.00000 0.00000 -0.00212 -0.00211 3.11836 D28 -0.00536 0.00000 0.00000 -0.00080 -0.00080 -0.00617 D29 0.00749 0.00001 0.00000 0.00032 0.00032 0.00781 D30 -3.12560 0.00000 0.00000 0.00171 0.00171 -3.12389 D31 3.13347 0.00001 0.00000 -0.00099 -0.00099 3.13248 D32 0.00038 0.00000 0.00000 0.00040 0.00040 0.00077 D33 0.04567 0.00002 0.00000 0.00300 0.00300 0.04867 D34 -3.12352 -0.00002 0.00000 0.00209 0.00210 -3.12142 D35 -3.10447 0.00003 0.00000 0.00161 0.00160 -3.10287 D36 0.00952 -0.00001 0.00000 0.00070 0.00070 0.01022 D37 0.86191 0.00001 0.00000 0.00204 0.00206 0.86397 D38 1.29322 -0.00002 0.00000 0.00211 0.00211 1.29533 D39 2.89065 -0.00024 0.00000 0.01121 0.01122 2.90188 D40 -1.13838 0.00052 0.00000 0.01778 0.01779 -1.12059 D41 3.04049 -0.00017 0.00000 -0.00168 -0.00168 3.03880 D42 -2.81139 -0.00019 0.00000 -0.00161 -0.00163 -2.81302 D43 -1.21395 -0.00042 0.00000 0.00749 0.00748 -1.20647 D44 1.04020 0.00034 0.00000 0.01406 0.01405 1.05425 D45 -0.85642 -0.00004 0.00000 -0.00268 -0.00270 -0.85913 D46 -1.33759 0.00001 0.00000 -0.00231 -0.00229 -1.33987 D47 -2.55843 0.00021 0.00000 -0.00084 -0.00085 -2.55928 D48 0.90981 -0.00007 0.00000 -0.00280 -0.00277 0.90704 D49 -3.04154 0.00002 0.00000 0.00021 0.00019 -3.04134 D50 2.76049 0.00007 0.00000 0.00059 0.00061 2.76110 D51 1.53965 0.00026 0.00000 0.00206 0.00205 1.54170 D52 -1.27530 -0.00001 0.00000 0.00010 0.00013 -1.27518 Item Value Threshold Converged? Maximum Force 0.001668 0.000450 NO RMS Force 0.000306 0.000300 NO Maximum Displacement 0.057090 0.001800 NO RMS Displacement 0.007709 0.001200 NO Predicted change in Energy=-1.149455D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.823459 0.120366 0.029346 2 6 0 -1.754598 1.576430 -0.021595 3 6 0 -0.586993 2.222459 0.520564 4 6 0 0.445641 1.498187 1.042897 5 6 0 0.362676 0.075073 1.110917 6 6 0 -0.745638 -0.583363 0.646775 7 6 0 -3.018427 -0.537017 -0.313414 8 6 0 -2.845443 2.328126 -0.426456 9 1 0 -0.539918 3.307494 0.485265 10 1 0 1.329572 2.001082 1.424253 11 1 0 1.185387 -0.486535 1.544364 12 1 0 -0.811863 -1.665412 0.717916 13 1 0 -3.618140 -0.200514 -1.154033 14 1 0 -3.620452 1.947436 -1.078546 15 16 0 -4.471060 0.633307 1.057986 16 8 0 -5.841721 0.319838 0.606616 17 8 0 -4.127838 0.387620 2.470679 18 1 0 -2.840654 3.405756 -0.287793 19 1 0 -3.106104 -1.601328 -0.105719 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.458582 0.000000 3 C 2.487758 1.440344 0.000000 4 C 2.841564 2.445468 1.365187 0.000000 5 C 2.439473 2.831873 2.421086 1.427152 0.000000 6 C 1.427637 2.475767 2.813136 2.430824 1.370155 7 C 1.406267 2.479734 3.771220 4.240448 3.719574 8 C 2.475159 1.385244 2.451246 3.698517 4.210913 9 H 3.465995 2.174612 1.086628 2.134448 3.413892 10 H 3.927399 3.432625 2.130466 1.086127 2.177747 11 H 3.422975 3.918107 3.395313 2.176652 1.086339 12 H 2.164822 3.456178 3.899366 3.419837 2.136183 13 H 2.173530 2.812958 4.226455 4.922032 4.588337 14 H 2.791917 2.176282 3.440155 4.608195 4.915770 15 S 2.886348 3.071505 4.230863 4.992213 4.866151 16 O 4.064414 4.321834 5.589234 6.411690 6.229668 17 O 3.367743 3.641012 4.439275 4.918193 4.702270 18 H 3.453846 2.144018 2.670696 4.026076 4.828163 19 H 2.151198 3.454243 4.621634 4.851928 4.040168 6 7 8 9 10 6 C 0.000000 7 C 2.467728 0.000000 8 C 3.746701 2.872586 0.000000 9 H 3.899637 4.643400 2.665678 0.000000 10 H 3.404457 5.326024 4.578518 2.466456 0.000000 11 H 2.131642 4.596296 5.296606 4.300351 2.494686 12 H 1.086406 2.684370 4.625298 4.985767 4.304397 13 H 3.411854 1.086062 2.742344 4.946602 5.997870 14 H 4.200742 2.668402 1.082029 3.712810 5.547037 15 S 3.940577 2.315283 2.778239 4.788858 5.970954 16 O 5.175659 3.090573 3.752085 6.086865 7.410976 17 O 3.963421 3.136386 3.715305 5.033955 5.786328 18 H 4.601693 3.946862 1.086525 2.429127 4.721758 19 H 2.678489 1.087926 3.951130 5.570557 5.915522 11 12 13 14 15 11 H 0.000000 12 H 2.462066 0.000000 13 H 5.516975 3.677677 0.000000 14 H 5.991657 4.916108 2.149277 0.000000 15 S 5.786709 4.334684 2.513117 2.648629 0.000000 16 O 7.135114 5.408611 2.883568 3.228449 1.476722 17 O 5.463750 4.275840 3.707321 3.909919 1.474404 18 H 5.892006 5.553755 3.789464 1.833051 3.486519 19 H 4.731007 2.438447 1.823025 3.715464 2.865468 16 17 18 19 16 O 0.000000 17 O 2.533125 0.000000 18 H 4.396506 4.286625 0.000000 19 H 3.417879 3.411405 5.017420 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 0.672788 -0.456158 -0.776107 2 6 0 0.894008 0.934453 -0.395683 3 6 0 2.098533 1.260445 0.323650 4 6 0 3.027970 0.305283 0.619535 5 6 0 2.795430 -1.057431 0.264994 6 6 0 1.645285 -1.424538 -0.382867 7 6 0 -0.568430 -0.848007 -1.308479 8 6 0 -0.095343 1.887906 -0.571785 9 1 0 2.259058 2.296400 0.609640 10 1 0 3.942496 0.573681 1.140376 11 1 0 3.536797 -1.808803 0.521799 12 1 0 1.464542 -2.465975 -0.633906 13 1 0 -1.094484 -0.216637 -2.018528 14 1 0 -0.877680 1.802408 -1.314366 15 16 0 -1.948151 0.025749 0.332696 16 8 0 -3.323844 0.011841 -0.203945 17 8 0 -1.691472 -0.657542 1.613749 18 1 0 0.015131 2.870829 -0.122125 19 1 0 -0.774357 -1.910000 -1.424002 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9624133 0.6416081 0.5947798 Standard basis: 6-31G(d) (6D, 7F) There are 185 symmetry adapted cartesian basis functions of A symmetry. There are 185 symmetry adapted basis functions of A symmetry. 185 basis functions, 364 primitive gaussians, 185 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 680.5892790761 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 185 RedAO= T EigKep= 4.69D-04 NBF= 185 NBsUse= 185 1.00D-06 EigRej= -1.00D+00 NBFU= 185 Initial guess from the checkpoint file: "H:\Yr 3 TS Comp Lab\Exercise 3\C TS B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000359 -0.001435 -0.000102 Ang= 0.17 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=151355679. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -858.191091457 A.U. after 13 cycles NFock= 13 Conv=0.71D-08 -V/T= 2.0067 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 -0.000340087 -0.000045895 -0.000009361 2 6 -0.000478385 0.000136851 0.000009475 3 6 0.000070041 0.000078484 0.000154218 4 6 -0.000012957 0.000111465 -0.000003292 5 6 -0.000011337 -0.000060710 0.000039947 6 6 0.000036184 -0.000067396 0.000006964 7 6 0.000019417 0.000063143 -0.000268115 8 6 0.000658189 -0.000077118 -0.000237691 9 1 0.000006123 0.000000163 -0.000024100 10 1 0.000008069 -0.000008533 -0.000008683 11 1 0.000010900 0.000009485 -0.000000701 12 1 0.000007177 0.000004321 -0.000034461 13 1 -0.000037110 -0.000060612 0.000165945 14 1 -0.000206413 -0.000071345 0.000255753 15 16 0.000210654 -0.000084474 -0.000259501 16 8 0.000199990 -0.000018030 0.000192866 17 8 -0.000161018 0.000124882 -0.000103517 18 1 -0.000021322 -0.000005840 0.000082077 19 1 0.000041885 -0.000028842 0.000042175 ------------------------------------------------------------------- Cartesian Forces: Max 0.000658189 RMS 0.000156966 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000436786 RMS 0.000080543 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 3 4 5 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.01350 0.00128 0.00617 0.01097 0.01325 Eigenvalues --- 0.01348 0.01672 0.01762 0.01977 0.02071 Eigenvalues --- 0.02105 0.02192 0.02209 0.02648 0.02706 Eigenvalues --- 0.02727 0.03009 0.03789 0.04025 0.04861 Eigenvalues --- 0.05333 0.08788 0.09836 0.11052 0.11362 Eigenvalues --- 0.11666 0.12427 0.12622 0.15175 0.15830 Eigenvalues --- 0.18566 0.18593 0.19391 0.23840 0.29434 Eigenvalues --- 0.30697 0.32250 0.32541 0.35175 0.35459 Eigenvalues --- 0.35480 0.35635 0.36282 0.36975 0.37006 Eigenvalues --- 0.45975 0.47862 0.54220 0.54609 0.76445 Eigenvalues --- 0.78728 Eigenvectors required to have negative eigenvalues: R14 R17 D9 D19 D12 1 0.52803 0.51931 -0.30149 0.28598 -0.25233 D22 R19 R20 A29 D10 1 0.24818 0.14973 0.14356 -0.10283 -0.08571 RFO step: Lambda0=1.161918075D-06 Lambda=-1.27469352D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00852786 RMS(Int)= 0.00005192 Iteration 2 RMS(Cart)= 0.00005125 RMS(Int)= 0.00001060 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001060 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75632 0.00008 0.00000 -0.00018 -0.00017 2.75615 R2 2.69784 0.00007 0.00000 -0.00065 -0.00065 2.69719 R3 2.65746 -0.00018 0.00000 0.00189 0.00189 2.65935 R4 2.72186 0.00012 0.00000 0.00078 0.00078 2.72264 R5 2.61773 -0.00044 0.00000 -0.00139 -0.00138 2.61635 R6 2.57983 -0.00004 0.00000 -0.00013 -0.00013 2.57970 R7 2.05343 0.00000 0.00000 -0.00002 -0.00002 2.05341 R8 2.69693 0.00009 0.00000 0.00011 0.00011 2.69704 R9 2.05248 0.00000 0.00000 -0.00002 -0.00002 2.05246 R10 2.58922 0.00005 0.00000 0.00058 0.00058 2.58980 R11 2.05288 0.00000 0.00000 0.00001 0.00001 2.05290 R12 2.05301 -0.00001 0.00000 -0.00005 -0.00005 2.05296 R13 2.05236 -0.00013 0.00000 0.00003 0.00005 2.05241 R14 4.37525 -0.00009 0.00000 -0.03098 -0.03098 4.34428 R15 2.05588 0.00003 0.00000 0.00039 0.00039 2.05627 R16 2.04474 0.00007 0.00000 -0.00019 -0.00018 2.04456 R17 5.25011 -0.00004 0.00000 0.01118 0.01117 5.26128 R18 2.05323 0.00000 0.00000 -0.00005 -0.00005 2.05319 R19 4.74910 -0.00002 0.00000 -0.01011 -0.01013 4.73898 R20 5.00518 -0.00010 0.00000 0.00331 0.00332 5.00851 R21 2.79060 -0.00024 0.00000 -0.00037 -0.00037 2.79023 R22 2.78622 -0.00016 0.00000 -0.00025 -0.00025 2.78597 A1 2.06184 -0.00005 0.00000 -0.00012 -0.00012 2.06172 A2 2.09239 0.00011 0.00000 -0.00095 -0.00096 2.09144 A3 2.11357 -0.00005 0.00000 0.00036 0.00036 2.11393 A4 2.06335 0.00004 0.00000 0.00043 0.00043 2.06377 A5 2.11150 0.00006 0.00000 0.00038 0.00038 2.11188 A6 2.10016 -0.00009 0.00000 -0.00071 -0.00071 2.09945 A7 2.11675 -0.00001 0.00000 -0.00033 -0.00033 2.11642 A8 2.06095 0.00000 0.00000 -0.00004 -0.00004 2.06090 A9 2.10530 0.00001 0.00000 0.00036 0.00036 2.10566 A10 2.09820 -0.00001 0.00000 -0.00020 -0.00020 2.09801 A11 2.09935 0.00001 0.00000 0.00026 0.00026 2.09962 A12 2.08551 -0.00001 0.00000 -0.00006 -0.00006 2.08544 A13 2.10607 0.00003 0.00000 0.00031 0.00031 2.10637 A14 2.08346 -0.00003 0.00000 -0.00027 -0.00027 2.08320 A15 2.09361 0.00000 0.00000 -0.00004 -0.00004 2.09358 A16 2.11802 0.00001 0.00000 -0.00003 -0.00003 2.11798 A17 2.06378 -0.00001 0.00000 0.00013 0.00013 2.06391 A18 2.10105 0.00001 0.00000 -0.00009 -0.00009 2.10096 A19 2.10952 0.00007 0.00000 0.00042 0.00040 2.10991 A20 1.72387 -0.00020 0.00000 0.00292 0.00292 1.72678 A21 2.07062 0.00002 0.00000 -0.00221 -0.00220 2.06842 A22 1.98928 -0.00005 0.00000 -0.00214 -0.00216 1.98712 A23 1.90801 0.00006 0.00000 -0.00404 -0.00404 1.90397 A24 2.15226 0.00005 0.00000 0.00159 0.00156 2.15382 A25 1.54437 -0.00013 0.00000 -0.00684 -0.00683 1.53754 A26 2.09143 0.00004 0.00000 0.00085 0.00084 2.09228 A27 2.01420 -0.00004 0.00000 0.00005 0.00003 2.01423 A28 2.14056 -0.00002 0.00000 0.00162 0.00162 2.14218 A29 1.18614 0.00005 0.00000 0.00131 0.00130 1.18744 A30 1.12796 0.00006 0.00000 0.00210 0.00209 1.13006 A31 1.86921 -0.00002 0.00000 -0.00428 -0.00429 1.86492 A32 1.91479 0.00011 0.00000 -0.00442 -0.00441 1.91038 A33 1.08549 0.00010 0.00000 0.00126 0.00126 1.08676 A34 2.10514 0.00010 0.00000 0.01529 0.01528 2.12043 A35 2.06848 -0.00003 0.00000 -0.01088 -0.01088 2.05759 A36 0.85743 0.00011 0.00000 0.00192 0.00193 0.85936 A37 1.54634 0.00000 0.00000 0.00019 0.00023 1.54657 A38 2.35896 0.00008 0.00000 -0.00270 -0.00273 2.35623 A39 1.72829 0.00007 0.00000 0.01449 0.01451 1.74280 A40 2.46676 -0.00001 0.00000 -0.01164 -0.01165 2.45511 A41 2.06412 -0.00010 0.00000 -0.00121 -0.00124 2.06288 D1 0.02909 -0.00002 0.00000 -0.00120 -0.00120 0.02789 D2 -2.97585 -0.00003 0.00000 -0.00198 -0.00198 -2.97783 D3 2.98521 -0.00001 0.00000 -0.00539 -0.00539 2.97981 D4 -0.01973 -0.00002 0.00000 -0.00618 -0.00618 -0.02590 D5 -0.06595 0.00003 0.00000 0.00117 0.00117 -0.06478 D6 3.10355 0.00003 0.00000 0.00091 0.00091 3.10446 D7 -3.01972 0.00000 0.00000 0.00557 0.00557 -3.01415 D8 0.14978 0.00000 0.00000 0.00531 0.00531 0.15509 D9 0.70690 -0.00008 0.00000 0.01067 0.01067 0.71757 D10 -0.90354 -0.00005 0.00000 -0.00229 -0.00230 -0.90584 D11 -2.95875 0.00001 0.00000 0.00165 0.00165 -2.95710 D12 -2.62577 -0.00006 0.00000 0.00629 0.00629 -2.61948 D13 2.04697 -0.00003 0.00000 -0.00667 -0.00668 2.04029 D14 -0.00823 0.00003 0.00000 -0.00273 -0.00273 -0.01096 D15 0.02524 0.00000 0.00000 0.00052 0.00052 0.02575 D16 -3.13714 -0.00002 0.00000 -0.00020 -0.00020 -3.13734 D17 3.03109 0.00002 0.00000 0.00139 0.00139 3.03248 D18 -0.13129 0.00001 0.00000 0.00067 0.00067 -0.13062 D19 -0.44488 0.00021 0.00000 0.00949 0.00951 -0.43538 D20 0.72471 0.00006 0.00000 -0.00019 -0.00019 0.72451 D21 2.94763 -0.00004 0.00000 -0.00265 -0.00265 2.94498 D22 2.83624 0.00019 0.00000 0.00860 0.00861 2.84485 D23 -2.27736 0.00004 0.00000 -0.00108 -0.00109 -2.27844 D24 -0.05443 -0.00006 0.00000 -0.00355 -0.00355 -0.05798 D25 -0.04454 0.00001 0.00000 0.00026 0.00027 -0.04428 D26 3.11411 -0.00001 0.00000 -0.00014 -0.00014 3.11398 D27 3.11836 0.00003 0.00000 0.00100 0.00100 3.11937 D28 -0.00617 0.00001 0.00000 0.00060 0.00060 -0.00557 D29 0.00781 0.00000 0.00000 -0.00032 -0.00032 0.00749 D30 -3.12389 -0.00002 0.00000 -0.00069 -0.00069 -3.12458 D31 3.13248 0.00002 0.00000 0.00008 0.00008 3.13256 D32 0.00077 0.00000 0.00000 -0.00028 -0.00028 0.00049 D33 0.04867 -0.00002 0.00000 -0.00040 -0.00040 0.04827 D34 -3.12142 -0.00002 0.00000 -0.00013 -0.00013 -3.12155 D35 -3.10287 0.00000 0.00000 -0.00004 -0.00004 -3.10290 D36 0.01022 0.00000 0.00000 0.00023 0.00023 0.01046 D37 0.86397 -0.00003 0.00000 0.00143 0.00143 0.86540 D38 1.29533 -0.00002 0.00000 0.00035 0.00036 1.29569 D39 2.90188 0.00009 0.00000 0.01953 0.01950 2.92137 D40 -1.12059 0.00002 0.00000 0.01185 0.01186 -1.10873 D41 3.03880 -0.00009 0.00000 -0.00127 -0.00127 3.03753 D42 -2.81302 -0.00008 0.00000 -0.00235 -0.00235 -2.81536 D43 -1.20647 0.00004 0.00000 0.01683 0.01679 -1.18968 D44 1.05425 -0.00003 0.00000 0.00915 0.00915 1.06341 D45 -0.85913 -0.00008 0.00000 -0.00332 -0.00334 -0.86247 D46 -1.33987 -0.00005 0.00000 -0.00441 -0.00442 -1.34430 D47 -2.55928 -0.00005 0.00000 0.00619 0.00621 -2.55306 D48 0.90704 0.00008 0.00000 -0.00459 -0.00459 0.90245 D49 -3.04134 -0.00003 0.00000 0.00015 0.00014 -3.04120 D50 2.76110 0.00001 0.00000 -0.00094 -0.00094 2.76015 D51 1.54170 0.00000 0.00000 0.00967 0.00969 1.55139 D52 -1.27518 0.00013 0.00000 -0.00112 -0.00111 -1.27629 Item Value Threshold Converged? Maximum Force 0.000437 0.000450 YES RMS Force 0.000081 0.000300 YES Maximum Displacement 0.052934 0.001800 NO RMS Displacement 0.008527 0.001200 NO Predicted change in Energy=-5.815914D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.826255 0.123087 0.027592 2 6 0 -1.754224 1.578880 -0.024063 3 6 0 -0.586706 2.223555 0.520987 4 6 0 0.443222 1.497595 1.046132 5 6 0 0.357398 0.074577 1.113887 6 6 0 -0.751116 -0.582254 0.647053 7 6 0 -3.025022 -0.530982 -0.312341 8 6 0 -2.841201 2.332588 -0.433061 9 1 0 -0.537645 3.308461 0.484747 10 1 0 1.327235 1.998730 1.429582 11 1 0 1.178296 -0.488387 1.549025 12 1 0 -0.819117 -1.664177 0.718054 13 1 0 -3.621034 -0.199057 -1.157432 14 1 0 -3.619917 1.952255 -1.080768 15 16 0 -4.464544 0.628592 1.054432 16 8 0 -5.834169 0.291826 0.617579 17 8 0 -4.104103 0.388563 2.463667 18 1 0 -2.836185 3.410023 -0.293093 19 1 0 -3.113946 -1.594871 -0.101956 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.458489 0.000000 3 C 2.488350 1.440758 0.000000 4 C 2.842045 2.445546 1.365118 0.000000 5 C 2.439412 2.831396 2.420944 1.427213 0.000000 6 C 1.427292 2.475303 2.813447 2.431353 1.370461 7 C 1.407267 2.479828 3.771908 4.241378 3.720429 8 C 2.474714 1.384512 2.450478 3.697656 4.209833 9 H 3.466427 2.174949 1.086620 2.134594 3.413931 10 H 3.927864 3.432893 2.130555 1.086117 2.177754 11 H 3.422862 3.917636 3.395102 2.176547 1.086346 12 H 2.164573 3.455804 3.899655 3.420224 2.136384 13 H 2.174694 2.816126 4.230046 4.924683 4.589302 14 H 2.791333 2.176430 3.440871 4.608636 4.915407 15 S 2.875848 3.067903 4.226830 4.984115 4.854028 16 O 4.054618 4.325986 5.592564 6.406494 6.215225 17 O 3.345673 3.623201 4.417384 4.890555 4.671776 18 H 3.453512 2.143852 2.670316 4.025595 4.827397 19 H 2.150885 3.453636 4.621187 4.851277 4.039252 6 7 8 9 10 6 C 0.000000 7 C 2.468545 0.000000 8 C 3.745852 2.872002 0.000000 9 H 3.899946 4.643675 2.664783 0.000000 10 H 3.404904 5.326902 4.577856 2.466960 0.000000 11 H 2.131899 4.597214 5.295556 4.300372 2.494433 12 H 1.086381 2.685491 4.624718 4.986059 4.304647 13 H 3.411663 1.086087 2.746285 4.950427 6.000690 14 H 4.199896 2.666617 1.081932 3.713561 5.547823 15 S 3.927041 2.298891 2.784148 4.788191 5.963449 16 O 5.157743 3.071330 3.771792 6.096794 7.406658 17 O 3.935111 3.117082 3.710147 5.016130 5.758594 18 H 4.601050 3.945573 1.086500 2.428711 4.721592 19 H 2.677569 1.088131 3.950817 5.569938 5.914699 11 12 13 14 15 11 H 0.000000 12 H 2.462245 0.000000 13 H 5.517445 3.676244 0.000000 14 H 5.991277 4.915163 2.152678 0.000000 15 S 5.773552 4.319616 2.507759 2.650388 0.000000 16 O 7.116951 5.383938 2.879165 3.247201 1.476525 17 O 5.432252 4.248770 3.700137 3.904176 1.474271 18 H 5.891269 5.553241 3.793221 1.832963 3.493384 19 H 4.730052 2.437922 1.821940 3.714321 2.846952 16 17 18 19 16 O 0.000000 17 O 2.531902 0.000000 18 H 4.420450 4.282121 0.000000 19 H 3.387767 3.390700 5.016238 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 0.664546 -0.449793 -0.779466 2 6 0 0.895074 0.937848 -0.394111 3 6 0 2.102056 1.253905 0.326365 4 6 0 3.025482 0.291771 0.618133 5 6 0 2.784128 -1.067958 0.257825 6 6 0 1.631258 -1.425443 -0.391218 7 6 0 -0.582854 -0.831779 -1.307181 8 6 0 -0.086767 1.898537 -0.567136 9 1 0 2.269173 2.287887 0.615665 10 1 0 3.941971 0.552056 1.139621 11 1 0 3.521151 -1.824869 0.510866 12 1 0 1.444231 -2.464690 -0.646581 13 1 0 -1.104666 -0.198702 -2.018876 14 1 0 -0.874866 1.818799 -1.304102 15 16 0 -1.943579 0.029617 0.333346 16 8 0 -3.322556 -0.003151 -0.193413 17 8 0 -1.668876 -0.655924 1.609295 18 1 0 0.028606 2.878428 -0.112179 19 1 0 -0.794406 -1.892706 -1.424270 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9636828 0.6445177 0.5969431 Standard basis: 6-31G(d) (6D, 7F) There are 185 symmetry adapted cartesian basis functions of A symmetry. There are 185 symmetry adapted basis functions of A symmetry. 185 basis functions, 364 primitive gaussians, 185 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 681.2993882407 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 185 RedAO= T EigKep= 4.70D-04 NBF= 185 NBsUse= 185 1.00D-06 EigRej= -1.00D+00 NBFU= 185 Initial guess from the checkpoint file: "H:\Yr 3 TS Comp Lab\Exercise 3\C TS B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 -0.002254 -0.001199 0.001051 Ang= -0.32 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=151355679. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -858.191093578 A.U. after 13 cycles NFock= 13 Conv=0.52D-08 -V/T= 2.0067 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 0.000033425 0.000134537 0.000084280 2 6 0.000155374 -0.000051610 0.000094356 3 6 -0.000083951 -0.000079093 -0.000076821 4 6 0.000025934 -0.000100139 0.000020806 5 6 0.000022204 0.000098805 -0.000008714 6 6 -0.000090137 0.000048576 -0.000088733 7 6 -0.000042215 -0.000143648 -0.000114635 8 6 -0.000215681 0.000035071 0.000028298 9 1 0.000000900 -0.000001392 -0.000001207 10 1 -0.000002370 -0.000001955 0.000008040 11 1 -0.000005636 -0.000002559 0.000004445 12 1 -0.000002130 -0.000000008 0.000005690 13 1 0.000060198 0.000052765 0.000038952 14 1 -0.000006408 -0.000075893 -0.000000642 15 16 0.000204817 -0.000024396 -0.000141098 16 8 -0.000227098 0.000031168 -0.000128890 17 8 0.000070497 0.000062756 0.000259742 18 1 0.000063186 0.000005727 0.000012760 19 1 0.000039091 0.000011288 0.000003370 ------------------------------------------------------------------- Cartesian Forces: Max 0.000259742 RMS 0.000087148 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000255418 RMS 0.000047371 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 3 4 5 6 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01247 0.00271 0.00623 0.01096 0.01300 Eigenvalues --- 0.01347 0.01667 0.01762 0.01981 0.02063 Eigenvalues --- 0.02102 0.02156 0.02208 0.02643 0.02708 Eigenvalues --- 0.02726 0.02953 0.03760 0.04029 0.04856 Eigenvalues --- 0.05326 0.08748 0.09819 0.11055 0.11360 Eigenvalues --- 0.11666 0.12427 0.12621 0.15167 0.15808 Eigenvalues --- 0.18565 0.18593 0.19392 0.23835 0.29408 Eigenvalues --- 0.30687 0.32236 0.32536 0.35174 0.35459 Eigenvalues --- 0.35480 0.35635 0.36282 0.36975 0.37005 Eigenvalues --- 0.45970 0.47793 0.54220 0.54606 0.76309 Eigenvalues --- 0.78727 Eigenvectors required to have negative eigenvalues: R14 R17 D9 D19 D12 1 0.53163 0.52127 -0.30349 0.27499 -0.25272 D22 R19 R20 A29 D10 1 0.24007 0.15191 0.14950 -0.10557 -0.08844 RFO step: Lambda0=7.750735874D-08 Lambda=-6.41898250D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00538001 RMS(Int)= 0.00001682 Iteration 2 RMS(Cart)= 0.00001642 RMS(Int)= 0.00000620 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000620 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75615 -0.00010 0.00000 -0.00014 -0.00013 2.75601 R2 2.69719 -0.00011 0.00000 0.00034 0.00034 2.69753 R3 2.65935 0.00001 0.00000 -0.00128 -0.00127 2.65808 R4 2.72264 -0.00010 0.00000 -0.00059 -0.00059 2.72205 R5 2.61635 0.00009 0.00000 0.00058 0.00058 2.61693 R6 2.57970 0.00002 0.00000 0.00013 0.00013 2.57983 R7 2.05341 0.00000 0.00000 0.00001 0.00001 2.05342 R8 2.69704 -0.00011 0.00000 -0.00020 -0.00020 2.69685 R9 2.05246 0.00000 0.00000 0.00001 0.00001 2.05247 R10 2.58980 0.00001 0.00000 -0.00028 -0.00028 2.58952 R11 2.05290 0.00000 0.00000 -0.00001 -0.00001 2.05289 R12 2.05296 0.00000 0.00000 0.00002 0.00002 2.05298 R13 2.05241 -0.00006 0.00000 -0.00032 -0.00032 2.05209 R14 4.34428 0.00004 0.00000 0.01879 0.01878 4.36306 R15 2.05627 -0.00001 0.00000 -0.00017 -0.00017 2.05610 R16 2.04456 0.00002 0.00000 0.00012 0.00012 2.04467 R17 5.26128 -0.00007 0.00000 -0.01323 -0.01324 5.24804 R18 2.05319 0.00001 0.00000 0.00003 0.00003 2.05321 R19 4.73898 0.00001 0.00000 0.00410 0.00410 4.74308 R20 5.00851 -0.00004 0.00000 -0.00624 -0.00623 5.00227 R21 2.79023 0.00024 0.00000 -0.00006 -0.00006 2.79017 R22 2.78597 0.00026 0.00000 -0.00006 -0.00006 2.78591 A1 2.06172 0.00001 0.00000 0.00004 0.00003 2.06175 A2 2.09144 0.00005 0.00000 0.00072 0.00073 2.09216 A3 2.11393 -0.00005 0.00000 -0.00042 -0.00042 2.11351 A4 2.06377 -0.00001 0.00000 -0.00014 -0.00014 2.06363 A5 2.11188 -0.00004 0.00000 -0.00029 -0.00028 2.11160 A6 2.09945 0.00004 0.00000 0.00036 0.00036 2.09981 A7 2.11642 0.00002 0.00000 0.00018 0.00018 2.11660 A8 2.06090 -0.00001 0.00000 0.00001 0.00001 2.06091 A9 2.10566 -0.00001 0.00000 -0.00018 -0.00018 2.10547 A10 2.09801 -0.00002 0.00000 0.00008 0.00008 2.09809 A11 2.09962 0.00001 0.00000 -0.00013 -0.00013 2.09949 A12 2.08544 0.00001 0.00000 0.00005 0.00005 2.08549 A13 2.10637 -0.00001 0.00000 -0.00020 -0.00020 2.10618 A14 2.08320 0.00001 0.00000 0.00015 0.00014 2.08334 A15 2.09358 0.00000 0.00000 0.00005 0.00005 2.09363 A16 2.11798 0.00002 0.00000 0.00006 0.00006 2.11804 A17 2.06391 -0.00001 0.00000 -0.00008 -0.00008 2.06382 A18 2.10096 -0.00001 0.00000 0.00002 0.00002 2.10099 A19 2.10991 -0.00006 0.00000 0.00087 0.00086 2.11077 A20 1.72678 -0.00003 0.00000 -0.00339 -0.00338 1.72340 A21 2.06842 0.00000 0.00000 0.00080 0.00080 2.06922 A22 1.98712 0.00006 0.00000 0.00136 0.00135 1.98847 A23 1.90397 0.00004 0.00000 0.00416 0.00415 1.90812 A24 2.15382 -0.00004 0.00000 -0.00061 -0.00062 2.15320 A25 1.53754 0.00000 0.00000 0.00353 0.00354 1.54108 A26 2.09228 -0.00002 0.00000 -0.00054 -0.00053 2.09174 A27 2.01423 0.00005 0.00000 0.00018 0.00018 2.01441 A28 2.14218 0.00001 0.00000 -0.00306 -0.00306 2.13911 A29 1.18744 0.00000 0.00000 0.00028 0.00027 1.18771 A30 1.13006 -0.00002 0.00000 -0.00060 -0.00061 1.12945 A31 1.86492 0.00001 0.00000 0.00289 0.00289 1.86780 A32 1.91038 0.00005 0.00000 0.00532 0.00532 1.91569 A33 1.08676 -0.00002 0.00000 0.00048 0.00049 1.08724 A34 2.12043 -0.00005 0.00000 -0.00761 -0.00762 2.11281 A35 2.05759 -0.00003 0.00000 0.00339 0.00338 2.06097 A36 0.85936 -0.00004 0.00000 -0.00047 -0.00046 0.85890 A37 1.54657 0.00002 0.00000 0.00034 0.00035 1.54692 A38 2.35623 0.00004 0.00000 0.00459 0.00458 2.36080 A39 1.74280 -0.00005 0.00000 -0.00750 -0.00750 1.73530 A40 2.45511 -0.00002 0.00000 0.00440 0.00439 2.45950 A41 2.06288 0.00006 0.00000 0.00096 0.00092 2.06380 D1 0.02789 0.00000 0.00000 -0.00052 -0.00052 0.02736 D2 -2.97783 -0.00001 0.00000 0.00001 0.00000 -2.97783 D3 2.97981 0.00002 0.00000 0.00141 0.00142 2.98123 D4 -0.02590 0.00000 0.00000 0.00194 0.00194 -0.02396 D5 -0.06478 0.00001 0.00000 0.00045 0.00045 -0.06433 D6 3.10446 0.00000 0.00000 0.00041 0.00041 3.10487 D7 -3.01415 -0.00002 0.00000 -0.00165 -0.00165 -3.01580 D8 0.15509 -0.00002 0.00000 -0.00168 -0.00168 0.15341 D9 0.71757 -0.00003 0.00000 -0.00682 -0.00682 0.71075 D10 -0.90584 0.00001 0.00000 0.00305 0.00304 -0.90280 D11 -2.95710 -0.00002 0.00000 -0.00007 -0.00007 -2.95717 D12 -2.61948 0.00000 0.00000 -0.00476 -0.00476 -2.62424 D13 2.04029 0.00003 0.00000 0.00510 0.00510 2.04539 D14 -0.01096 0.00000 0.00000 0.00198 0.00198 -0.00898 D15 0.02575 -0.00001 0.00000 0.00028 0.00028 0.02603 D16 -3.13734 0.00000 0.00000 0.00031 0.00031 -3.13703 D17 3.03248 0.00000 0.00000 -0.00030 -0.00030 3.03218 D18 -0.13062 0.00001 0.00000 -0.00027 -0.00026 -0.13088 D19 -0.43538 -0.00001 0.00000 -0.00421 -0.00420 -0.43958 D20 0.72451 0.00002 0.00000 0.00221 0.00221 0.72672 D21 2.94498 0.00003 0.00000 0.00072 0.00072 2.94570 D22 2.84485 -0.00002 0.00000 -0.00363 -0.00362 2.84123 D23 -2.27844 0.00001 0.00000 0.00279 0.00279 -2.27566 D24 -0.05798 0.00002 0.00000 0.00130 0.00130 -0.05667 D25 -0.04428 0.00001 0.00000 0.00006 0.00006 -0.04422 D26 3.11398 0.00001 0.00000 0.00001 0.00001 3.11399 D27 3.11937 0.00000 0.00000 0.00002 0.00002 3.11939 D28 -0.00557 0.00000 0.00000 -0.00003 -0.00003 -0.00559 D29 0.00749 0.00000 0.00000 -0.00015 -0.00015 0.00733 D30 -3.12458 0.00000 0.00000 -0.00003 -0.00003 -3.12461 D31 3.13256 0.00000 0.00000 -0.00011 -0.00011 3.13245 D32 0.00049 0.00000 0.00000 0.00001 0.00001 0.00050 D33 0.04827 -0.00001 0.00000 -0.00012 -0.00012 0.04815 D34 -3.12155 -0.00001 0.00000 -0.00009 -0.00009 -3.12164 D35 -3.10290 -0.00001 0.00000 -0.00024 -0.00024 -3.10314 D36 0.01046 0.00000 0.00000 -0.00021 -0.00021 0.01025 D37 0.86540 0.00000 0.00000 -0.00076 -0.00076 0.86464 D38 1.29569 0.00001 0.00000 0.00019 0.00019 1.29588 D39 2.92137 -0.00006 0.00000 -0.00984 -0.00986 2.91152 D40 -1.10873 0.00005 0.00000 -0.00302 -0.00301 -1.11174 D41 3.03753 0.00000 0.00000 0.00015 0.00015 3.03768 D42 -2.81536 0.00000 0.00000 0.00109 0.00110 -2.81427 D43 -1.18968 -0.00006 0.00000 -0.00894 -0.00895 -1.19863 D44 1.06341 0.00005 0.00000 -0.00211 -0.00211 1.06130 D45 -0.86247 -0.00001 0.00000 0.00095 0.00094 -0.86153 D46 -1.34430 0.00001 0.00000 0.00168 0.00168 -1.34262 D47 -2.55306 -0.00004 0.00000 -0.00526 -0.00524 -2.55831 D48 0.90245 0.00005 0.00000 0.00627 0.00627 0.90872 D49 -3.04120 0.00000 0.00000 0.00019 0.00018 -3.04102 D50 2.76015 0.00002 0.00000 0.00091 0.00091 2.76107 D51 1.55139 -0.00003 0.00000 -0.00602 -0.00601 1.54538 D52 -1.27629 0.00007 0.00000 0.00551 0.00551 -1.27078 Item Value Threshold Converged? Maximum Force 0.000255 0.000450 YES RMS Force 0.000047 0.000300 YES Maximum Displacement 0.033688 0.001800 NO RMS Displacement 0.005382 0.001200 NO Predicted change in Energy=-3.170211D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.824467 0.120743 0.027297 2 6 0 -1.754974 1.576643 -0.022809 3 6 0 -0.588511 2.222419 0.522369 4 6 0 0.443111 1.497668 1.046034 5 6 0 0.360118 0.074501 1.111976 6 6 0 -0.747420 -0.583577 0.645017 7 6 0 -3.020720 -0.535698 -0.314132 8 6 0 -2.844077 2.328781 -0.430076 9 1 0 -0.541326 3.307462 0.487622 10 1 0 1.326344 2.000080 1.429621 11 1 0 1.182282 -0.487552 1.545892 12 1 0 -0.813441 -1.665735 0.714473 13 1 0 -3.620508 -0.201400 -1.155392 14 1 0 -3.620452 1.948140 -1.080514 15 16 0 -4.465761 0.633142 1.055677 16 8 0 -5.836877 0.309653 0.613611 17 8 0 -4.114119 0.397488 2.467836 18 1 0 -2.840245 3.406142 -0.289388 19 1 0 -3.107992 -1.599896 -0.105092 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.458418 0.000000 3 C 2.487916 1.440445 0.000000 4 C 2.841770 2.445453 1.365187 0.000000 5 C 2.439483 2.831569 2.420969 1.427109 0.000000 6 C 1.427471 2.475420 2.813167 2.430999 1.370313 7 C 1.406595 2.479710 3.771284 4.240607 3.719703 8 C 2.474718 1.384819 2.450723 3.698007 4.210294 9 H 3.466053 2.174676 1.086623 2.134548 3.413863 10 H 3.927599 3.432693 2.130543 1.086121 2.177693 11 H 3.422966 3.917806 3.395181 2.176541 1.086343 12 H 2.164691 3.455876 3.899390 3.419937 2.136275 13 H 2.174464 2.815030 4.228804 4.924033 4.589386 14 H 2.791449 2.176409 3.440512 4.608435 4.915534 15 S 2.880373 3.066217 4.224131 4.984428 4.858432 16 O 4.059420 4.321137 5.586801 6.405983 6.221448 17 O 3.357875 3.627572 4.420987 4.899006 4.686307 18 H 3.453396 2.143815 2.670291 4.025674 4.827627 19 H 2.150712 3.453668 4.620777 4.850806 4.038892 6 7 8 9 10 6 C 0.000000 7 C 2.467823 0.000000 8 C 3.746148 2.872262 0.000000 9 H 3.899670 4.643283 2.665079 0.000000 10 H 3.404612 5.326144 4.578093 2.466740 0.000000 11 H 2.131794 4.596437 5.296013 4.300337 2.494511 12 H 1.086393 2.684603 4.624893 4.985799 4.304453 13 H 3.412062 1.085919 2.744220 4.949036 6.000013 14 H 4.200161 2.667671 1.081995 3.713195 5.547456 15 S 3.933841 2.308832 2.777141 4.782872 5.962955 16 O 5.167342 3.083192 3.758060 6.086509 7.405077 17 O 3.952191 3.131406 3.706857 5.015380 5.765833 18 H 4.601183 3.946047 1.086515 2.428684 4.721490 19 H 2.677287 1.088040 3.950920 5.569671 5.914263 11 12 13 14 15 11 H 0.000000 12 H 2.462170 0.000000 13 H 5.517754 3.676996 0.000000 14 H 5.991398 4.915422 2.150843 0.000000 15 S 5.778984 4.329052 2.509928 2.647088 0.000000 16 O 7.125537 5.398819 2.881466 3.235312 1.476492 17 O 5.448407 4.269150 3.705415 3.903718 1.474238 18 H 5.891505 5.553342 3.791191 1.833132 3.484399 19 H 4.729641 2.437414 1.822524 3.715187 2.859611 16 17 18 19 16 O 0.000000 17 O 2.532540 0.000000 18 H 4.402665 4.275165 0.000000 19 H 3.407305 3.409075 5.016579 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 0.669217 -0.457014 -0.777345 2 6 0 0.892101 0.933819 -0.399333 3 6 0 2.096140 1.259703 0.321064 4 6 0 3.024200 0.303940 0.619315 5 6 0 2.790663 -1.058848 0.265890 6 6 0 1.640682 -1.425642 -0.382772 7 6 0 -0.573907 -0.848667 -1.306269 8 6 0 -0.095006 1.888357 -0.578779 9 1 0 2.257565 2.296016 0.605227 10 1 0 3.938487 0.571924 1.140778 11 1 0 3.531232 -1.810572 0.523979 12 1 0 1.459414 -2.467153 -0.633067 13 1 0 -1.100507 -0.220432 -2.018472 14 1 0 -0.879449 1.801419 -1.318917 15 16 0 -1.944278 0.027557 0.332334 16 8 0 -3.322321 0.001087 -0.197122 17 8 0 -1.677431 -0.644378 1.617120 18 1 0 0.015332 2.871445 -0.129471 19 1 0 -0.780154 -1.911119 -1.418016 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9624673 0.6434041 0.5965880 Standard basis: 6-31G(d) (6D, 7F) There are 185 symmetry adapted cartesian basis functions of A symmetry. There are 185 symmetry adapted basis functions of A symmetry. 185 basis functions, 364 primitive gaussians, 185 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 681.0542814512 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 185 RedAO= T EigKep= 4.70D-04 NBF= 185 NBsUse= 185 1.00D-06 EigRej= -1.00D+00 NBFU= 185 Initial guess from the checkpoint file: "H:\Yr 3 TS Comp Lab\Exercise 3\C TS B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 0.003651 0.000565 -0.000988 Ang= 0.44 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=151355679. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -858.191096854 A.U. after 12 cycles NFock= 12 Conv=0.68D-08 -V/T= 2.0067 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 -0.000030643 0.000069764 0.000020379 2 6 -0.000016877 -0.000022143 0.000021694 3 6 0.000020825 0.000003248 0.000003799 4 6 0.000006929 0.000015684 0.000004162 5 6 0.000004966 -0.000011028 0.000004785 6 6 0.000019221 -0.000015981 -0.000016500 7 6 -0.000020475 -0.000104509 -0.000033584 8 6 -0.000019866 0.000012445 0.000002007 9 1 0.000001301 0.000001230 -0.000002841 10 1 0.000001435 -0.000001946 0.000002294 11 1 0.000000240 0.000000463 0.000002624 12 1 -0.000000024 -0.000002270 -0.000001897 13 1 0.000004524 0.000018530 0.000007114 14 1 -0.000026940 -0.000031333 0.000031822 15 16 0.000187753 0.000132037 -0.000211299 16 8 -0.000112850 -0.000048321 0.000032040 17 8 -0.000025201 -0.000020045 0.000102346 18 1 0.000005476 0.000001022 0.000019787 19 1 0.000000205 0.000003154 0.000011266 ------------------------------------------------------------------- Cartesian Forces: Max 0.000211299 RMS 0.000051469 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000105749 RMS 0.000019525 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 3 4 5 6 7 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01212 0.00273 0.00528 0.01087 0.01304 Eigenvalues --- 0.01350 0.01646 0.01763 0.01954 0.02055 Eigenvalues --- 0.02099 0.02118 0.02209 0.02643 0.02705 Eigenvalues --- 0.02725 0.02945 0.03734 0.04035 0.04909 Eigenvalues --- 0.05335 0.08814 0.09831 0.11074 0.11356 Eigenvalues --- 0.11666 0.12427 0.12621 0.15175 0.15775 Eigenvalues --- 0.18565 0.18593 0.19392 0.23843 0.29471 Eigenvalues --- 0.30697 0.32244 0.32533 0.35176 0.35459 Eigenvalues --- 0.35480 0.35635 0.36286 0.36975 0.37005 Eigenvalues --- 0.45974 0.47789 0.54220 0.54610 0.76214 Eigenvalues --- 0.78725 Eigenvectors required to have negative eigenvalues: R17 R14 D9 D19 D12 1 0.54729 0.50680 -0.29178 0.27632 -0.24666 D22 R20 R19 A29 D10 1 0.24538 0.15683 0.14356 -0.10842 -0.09241 RFO step: Lambda0=7.357985949D-08 Lambda=-7.27385541D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00156675 RMS(Int)= 0.00000120 Iteration 2 RMS(Cart)= 0.00000128 RMS(Int)= 0.00000058 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000058 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75601 0.00000 0.00000 0.00012 0.00012 2.75613 R2 2.69753 0.00002 0.00000 0.00042 0.00042 2.69795 R3 2.65808 0.00003 0.00000 -0.00051 -0.00051 2.65757 R4 2.72205 0.00003 0.00000 0.00012 0.00012 2.72216 R5 2.61693 0.00002 0.00000 -0.00001 -0.00001 2.61692 R6 2.57983 0.00000 0.00000 -0.00006 -0.00006 2.57976 R7 2.05342 0.00000 0.00000 0.00000 0.00000 2.05343 R8 2.69685 0.00001 0.00000 0.00017 0.00017 2.69702 R9 2.05247 0.00000 0.00000 0.00000 0.00000 2.05247 R10 2.58952 0.00001 0.00000 -0.00017 -0.00017 2.58935 R11 2.05289 0.00000 0.00000 0.00000 0.00000 2.05289 R12 2.05298 0.00000 0.00000 0.00001 0.00001 2.05299 R13 2.05209 0.00000 0.00000 -0.00008 -0.00008 2.05201 R14 4.36306 0.00000 0.00000 0.00712 0.00712 4.37018 R15 2.05610 0.00000 0.00000 -0.00007 -0.00007 2.05603 R16 2.04467 0.00002 0.00000 0.00003 0.00003 2.04471 R17 5.24804 -0.00005 0.00000 -0.00368 -0.00368 5.24436 R18 2.05321 0.00000 0.00000 0.00001 0.00001 2.05322 R19 4.74308 0.00000 0.00000 0.00173 0.00173 4.74480 R20 5.00227 -0.00004 0.00000 -0.00259 -0.00259 4.99968 R21 2.79017 0.00011 0.00000 0.00005 0.00005 2.79021 R22 2.78591 0.00010 0.00000 0.00003 0.00003 2.78594 A1 2.06175 0.00000 0.00000 -0.00009 -0.00009 2.06166 A2 2.09216 0.00002 0.00000 0.00052 0.00052 2.09268 A3 2.11351 -0.00001 0.00000 -0.00028 -0.00029 2.11322 A4 2.06363 0.00000 0.00000 -0.00004 -0.00004 2.06359 A5 2.11160 0.00000 0.00000 0.00010 0.00010 2.11170 A6 2.09981 0.00000 0.00000 -0.00006 -0.00006 2.09975 A7 2.11660 0.00001 0.00000 0.00009 0.00009 2.11669 A8 2.06091 0.00000 0.00000 -0.00008 -0.00008 2.06083 A9 2.10547 0.00000 0.00000 -0.00001 -0.00001 2.10546 A10 2.09809 0.00000 0.00000 0.00001 0.00001 2.09810 A11 2.09949 0.00000 0.00000 0.00002 0.00002 2.09951 A12 2.08549 0.00000 0.00000 -0.00003 -0.00003 2.08546 A13 2.10618 0.00000 0.00000 -0.00002 -0.00002 2.10616 A14 2.08334 0.00000 0.00000 -0.00002 -0.00002 2.08332 A15 2.09363 0.00000 0.00000 0.00004 0.00004 2.09367 A16 2.11804 0.00001 0.00000 0.00007 0.00007 2.11811 A17 2.06382 0.00000 0.00000 -0.00010 -0.00010 2.06372 A18 2.10099 0.00000 0.00000 0.00003 0.00003 2.10102 A19 2.11077 -0.00002 0.00000 0.00053 0.00053 2.11130 A20 1.72340 -0.00004 0.00000 -0.00169 -0.00169 1.72171 A21 2.06922 0.00001 0.00000 0.00045 0.00045 2.06967 A22 1.98847 0.00002 0.00000 0.00053 0.00053 1.98900 A23 1.90812 0.00002 0.00000 0.00118 0.00118 1.90931 A24 2.15320 -0.00001 0.00000 -0.00005 -0.00005 2.15315 A25 1.54108 -0.00001 0.00000 0.00072 0.00072 1.54180 A26 2.09174 0.00000 0.00000 -0.00006 -0.00006 2.09168 A27 2.01441 0.00001 0.00000 0.00013 0.00013 2.01453 A28 2.13911 0.00000 0.00000 -0.00129 -0.00129 2.13782 A29 1.18771 0.00003 0.00000 0.00014 0.00014 1.18786 A30 1.12945 0.00002 0.00000 -0.00004 -0.00004 1.12940 A31 1.86780 0.00000 0.00000 0.00100 0.00100 1.86881 A32 1.91569 0.00001 0.00000 0.00135 0.00135 1.91704 A33 1.08724 0.00002 0.00000 0.00028 0.00028 1.08753 A34 2.11281 0.00004 0.00000 -0.00041 -0.00041 2.11240 A35 2.06097 0.00001 0.00000 0.00003 0.00003 2.06100 A36 0.85890 0.00001 0.00000 0.00009 0.00009 0.85899 A37 1.54692 0.00002 0.00000 0.00083 0.00083 1.54775 A38 2.36080 0.00001 0.00000 0.00111 0.00110 2.36191 A39 1.73530 0.00003 0.00000 -0.00045 -0.00046 1.73485 A40 2.45950 0.00002 0.00000 0.00033 0.00033 2.45983 A41 2.06380 -0.00005 0.00000 -0.00048 -0.00049 2.06332 D1 0.02736 0.00000 0.00000 -0.00037 -0.00037 0.02699 D2 -2.97783 -0.00001 0.00000 -0.00030 -0.00031 -2.97813 D3 2.98123 0.00000 0.00000 0.00045 0.00045 2.98168 D4 -0.02396 0.00000 0.00000 0.00051 0.00051 -0.02345 D5 -0.06433 0.00001 0.00000 0.00046 0.00046 -0.06387 D6 3.10487 0.00000 0.00000 0.00041 0.00041 3.10528 D7 -3.01580 0.00000 0.00000 -0.00046 -0.00046 -3.01626 D8 0.15341 -0.00001 0.00000 -0.00051 -0.00051 0.15290 D9 0.71075 -0.00001 0.00000 -0.00297 -0.00297 0.70778 D10 -0.90280 0.00001 0.00000 0.00087 0.00087 -0.90193 D11 -2.95717 0.00001 0.00000 0.00038 0.00038 -2.95678 D12 -2.62424 -0.00001 0.00000 -0.00210 -0.00210 -2.62635 D13 2.04539 0.00002 0.00000 0.00174 0.00174 2.04713 D14 -0.00898 0.00002 0.00000 0.00125 0.00125 -0.00772 D15 0.02603 0.00000 0.00000 0.00006 0.00006 0.02609 D16 -3.13703 0.00000 0.00000 0.00003 0.00003 -3.13700 D17 3.03218 0.00000 0.00000 0.00001 0.00001 3.03219 D18 -0.13088 0.00000 0.00000 -0.00002 -0.00002 -0.13091 D19 -0.43958 0.00001 0.00000 0.00007 0.00007 -0.43951 D20 0.72672 0.00001 0.00000 0.00109 0.00109 0.72782 D21 2.94570 -0.00001 0.00000 0.00000 0.00000 2.94570 D22 2.84123 0.00001 0.00000 0.00013 0.00013 2.84136 D23 -2.27566 0.00000 0.00000 0.00116 0.00116 -2.27450 D24 -0.05667 -0.00001 0.00000 0.00006 0.00006 -0.05661 D25 -0.04422 0.00000 0.00000 0.00016 0.00016 -0.04406 D26 3.11399 0.00000 0.00000 0.00005 0.00005 3.11404 D27 3.11939 0.00000 0.00000 0.00020 0.00020 3.11958 D28 -0.00559 0.00000 0.00000 0.00009 0.00009 -0.00551 D29 0.00733 0.00000 0.00000 -0.00008 -0.00008 0.00725 D30 -3.12461 0.00000 0.00000 -0.00014 -0.00014 -3.12475 D31 3.13245 0.00000 0.00000 0.00003 0.00003 3.13248 D32 0.00050 0.00000 0.00000 -0.00003 -0.00003 0.00047 D33 0.04815 -0.00001 0.00000 -0.00024 -0.00024 0.04791 D34 -3.12164 0.00000 0.00000 -0.00019 -0.00019 -3.12183 D35 -3.10314 0.00000 0.00000 -0.00018 -0.00018 -3.10333 D36 0.01025 0.00000 0.00000 -0.00013 -0.00013 0.01012 D37 0.86464 -0.00001 0.00000 -0.00021 -0.00021 0.86443 D38 1.29588 -0.00001 0.00000 0.00006 0.00006 1.29594 D39 2.91152 0.00003 0.00000 -0.00093 -0.00093 2.91058 D40 -1.11174 -0.00002 0.00000 0.00011 0.00011 -1.11163 D41 3.03768 -0.00001 0.00000 -0.00009 -0.00009 3.03759 D42 -2.81427 -0.00001 0.00000 0.00018 0.00018 -2.81409 D43 -1.19863 0.00003 0.00000 -0.00081 -0.00081 -1.19945 D44 1.06130 -0.00002 0.00000 0.00023 0.00023 1.06153 D45 -0.86153 -0.00001 0.00000 0.00007 0.00007 -0.86145 D46 -1.34262 0.00000 0.00000 0.00036 0.00036 -1.34226 D47 -2.55831 -0.00001 0.00000 -0.00136 -0.00136 -2.55967 D48 0.90872 0.00002 0.00000 0.00171 0.00171 0.91043 D49 -3.04102 0.00000 0.00000 0.00013 0.00013 -3.04090 D50 2.76107 0.00001 0.00000 0.00042 0.00042 2.76149 D51 1.54538 -0.00001 0.00000 -0.00130 -0.00130 1.54408 D52 -1.27078 0.00002 0.00000 0.00177 0.00177 -1.26901 Item Value Threshold Converged? Maximum Force 0.000106 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.007822 0.001800 NO RMS Displacement 0.001567 0.001200 NO Predicted change in Energy=-3.269121D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.824077 0.119976 0.026834 2 6 0 -1.755278 1.575991 -0.022699 3 6 0 -0.589157 2.222093 0.522987 4 6 0 0.442755 1.497710 1.046503 5 6 0 0.360630 0.074365 1.111669 6 6 0 -0.746361 -0.584085 0.644196 7 6 0 -3.019240 -0.537457 -0.315401 8 6 0 -2.844617 2.327876 -0.429788 9 1 0 -0.542541 3.307176 0.488675 10 1 0 1.325636 2.000436 1.430492 11 1 0 1.183108 -0.487395 1.545371 12 1 0 -0.811697 -1.666338 0.712874 13 1 0 -3.620613 -0.202323 -1.155142 14 1 0 -3.620775 1.947129 -1.080452 15 16 0 -4.465972 0.635024 1.055863 16 8 0 -5.837819 0.313696 0.614400 17 8 0 -4.115688 0.401627 2.468753 18 1 0 -2.841163 3.405178 -0.288615 19 1 0 -3.106164 -1.601675 -0.106498 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.458481 0.000000 3 C 2.487990 1.440506 0.000000 4 C 2.841902 2.445540 1.365152 0.000000 5 C 2.439650 2.831737 2.421028 1.427201 0.000000 6 C 1.427694 2.475598 2.813190 2.430991 1.370225 7 C 1.406327 2.479907 3.771381 4.240530 3.719459 8 C 2.474839 1.384815 2.450728 3.698029 4.210464 9 H 3.466104 2.174681 1.086626 2.134513 3.413928 10 H 3.927733 3.432776 2.130524 1.086122 2.177759 11 H 3.423159 3.917974 3.395220 2.176611 1.086344 12 H 2.164829 3.456025 3.899420 3.419965 2.136220 13 H 2.174507 2.815014 4.228905 4.924257 4.589693 14 H 2.791540 2.176388 3.440542 4.608491 4.915712 15 S 2.881629 3.065384 4.222847 4.983966 4.859377 16 O 4.061144 4.320466 5.585587 6.405795 6.222968 17 O 3.360621 3.627395 4.420013 4.899346 4.688944 18 H 3.453480 2.143778 2.670191 4.025555 4.827690 19 H 2.150722 3.453907 4.620906 4.850817 4.038775 6 7 8 9 10 6 C 0.000000 7 C 2.467586 0.000000 8 C 3.746416 2.872927 0.000000 9 H 3.899697 4.643466 2.664987 0.000000 10 H 3.404582 5.326067 4.578086 2.466714 0.000000 11 H 2.131741 4.596162 5.296185 4.300377 2.494557 12 H 1.086397 2.684207 4.625169 4.985835 4.304463 13 H 3.412430 1.085877 2.744124 4.949065 6.000253 14 H 4.200442 2.668392 1.082014 3.713140 5.547492 15 S 3.935886 2.312598 2.775194 4.780733 5.962166 16 O 5.170092 3.087618 3.755863 6.084135 7.404471 17 O 3.956387 3.136174 3.705077 5.013013 5.765603 18 H 4.601364 3.946746 1.086518 2.428466 4.721319 19 H 2.677256 1.088005 3.951492 5.569848 5.914254 11 12 13 14 15 11 H 0.000000 12 H 2.462154 0.000000 13 H 5.518131 3.677341 0.000000 14 H 5.991590 4.915698 2.150750 0.000000 15 S 5.780273 4.332163 2.510841 2.645717 0.000000 16 O 7.127544 5.402975 2.883325 3.233560 1.476518 17 O 5.451627 4.275038 3.707084 3.902610 1.474256 18 H 5.891553 5.553557 3.791105 1.833223 3.481577 19 H 4.729498 2.437239 1.822772 3.715834 2.864084 16 17 18 19 16 O 0.000000 17 O 2.532211 0.000000 18 H 4.399164 4.271862 0.000000 19 H 3.413251 3.415300 5.017167 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 0.670382 -0.459653 -0.776835 2 6 0 0.891064 0.932387 -0.401745 3 6 0 2.094164 1.261496 0.318878 4 6 0 3.023358 0.307766 0.619940 5 6 0 2.792161 -1.056198 0.269149 6 6 0 1.643329 -1.426044 -0.379630 7 6 0 -0.571130 -0.854706 -1.306303 8 6 0 -0.097159 1.885237 -0.583961 9 1 0 2.253891 2.298671 0.600855 10 1 0 3.936837 0.578201 1.141554 11 1 0 3.533702 -1.806231 0.529360 12 1 0 1.463874 -2.468315 -0.628076 13 1 0 -1.099597 -0.228286 -2.018659 14 1 0 -0.881001 1.795572 -1.324438 15 16 0 -1.944386 0.027648 0.331906 16 8 0 -3.322714 0.000442 -0.196847 17 8 0 -1.678564 -0.638625 1.619870 18 1 0 0.011641 2.869434 -0.136701 19 1 0 -0.775955 -1.917660 -1.415527 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9616709 0.6431348 0.5965787 Standard basis: 6-31G(d) (6D, 7F) There are 185 symmetry adapted cartesian basis functions of A symmetry. There are 185 symmetry adapted basis functions of A symmetry. 185 basis functions, 364 primitive gaussians, 185 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 680.9744414591 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 185 RedAO= T EigKep= 4.70D-04 NBF= 185 NBsUse= 185 1.00D-06 EigRej= -1.00D+00 NBFU= 185 Initial guess from the checkpoint file: "H:\Yr 3 TS Comp Lab\Exercise 3\C TS B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001461 0.000128 -0.000299 Ang= 0.17 deg. Keep R1 ints in memory in canonical form, NReq=151355679. 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(RB3LYP) = -858.191097189 A.U. after 10 cycles NFock= 10 Conv=0.49D-08 -V/T= 2.0067 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 -0.000001608 -0.000003946 -0.000002493 2 6 -0.000018939 0.000012089 0.000005241 3 6 0.000007581 -0.000003826 0.000001887 4 6 -0.000004041 0.000001885 -0.000000850 5 6 -0.000003693 -0.000003185 -0.000001387 6 6 -0.000000279 0.000003992 -0.000002731 7 6 0.000011548 -0.000027790 -0.000015220 8 6 0.000015794 0.000000838 0.000004336 9 1 0.000000586 -0.000000079 -0.000000361 10 1 0.000000459 -0.000000634 0.000000571 11 1 -0.000000243 -0.000000463 0.000000056 12 1 -0.000000095 -0.000000342 -0.000000276 13 1 0.000004139 0.000007174 0.000001022 14 1 -0.000006966 -0.000008726 0.000015317 15 16 0.000017320 0.000041105 -0.000038943 16 8 -0.000035072 -0.000017846 0.000000622 17 8 0.000009641 -0.000002136 0.000025749 18 1 0.000001711 0.000000137 0.000002407 19 1 0.000002158 0.000001752 0.000005054 ------------------------------------------------------------------- Cartesian Forces: Max 0.000041105 RMS 0.000012137 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000036229 RMS 0.000005733 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 3 4 5 6 7 8 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01203 0.00308 0.00448 0.01088 0.01326 Eigenvalues --- 0.01350 0.01638 0.01764 0.01920 0.02038 Eigenvalues --- 0.02092 0.02110 0.02211 0.02635 0.02705 Eigenvalues --- 0.02724 0.02932 0.03712 0.04024 0.04947 Eigenvalues --- 0.05348 0.08826 0.09835 0.11087 0.11263 Eigenvalues --- 0.11666 0.12427 0.12621 0.15176 0.15758 Eigenvalues --- 0.18565 0.18594 0.19392 0.23845 0.29503 Eigenvalues --- 0.30700 0.32243 0.32528 0.35176 0.35460 Eigenvalues --- 0.35480 0.35635 0.36289 0.36975 0.37005 Eigenvalues --- 0.45971 0.47779 0.54220 0.54608 0.75961 Eigenvalues --- 0.78723 Eigenvectors required to have negative eigenvalues: R14 R17 D9 D19 D12 1 0.53107 0.52492 -0.30044 0.27607 -0.25231 D22 R19 R20 A29 D10 1 0.24517 0.14795 0.13557 -0.10632 -0.08670 RFO step: Lambda0=6.689483485D-09 Lambda=-1.04824661D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00063269 RMS(Int)= 0.00000027 Iteration 2 RMS(Cart)= 0.00000027 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75613 0.00001 0.00000 -0.00001 -0.00001 2.75612 R2 2.69795 -0.00001 0.00000 0.00000 0.00000 2.69795 R3 2.65757 0.00000 0.00000 -0.00006 -0.00006 2.65752 R4 2.72216 0.00000 0.00000 -0.00004 -0.00004 2.72212 R5 2.61692 -0.00001 0.00000 0.00005 0.00005 2.61697 R6 2.57976 0.00000 0.00000 0.00001 0.00001 2.57978 R7 2.05343 0.00000 0.00000 0.00000 0.00000 2.05343 R8 2.69702 0.00000 0.00000 -0.00003 -0.00003 2.69699 R9 2.05247 0.00000 0.00000 0.00000 0.00000 2.05247 R10 2.58935 -0.00001 0.00000 -0.00002 -0.00002 2.58933 R11 2.05289 0.00000 0.00000 0.00000 0.00000 2.05289 R12 2.05299 0.00000 0.00000 0.00000 0.00000 2.05299 R13 2.05201 0.00000 0.00000 -0.00001 -0.00001 2.05200 R14 4.37018 0.00001 0.00000 0.00124 0.00124 4.37142 R15 2.05603 0.00000 0.00000 -0.00002 -0.00002 2.05602 R16 2.04471 0.00000 0.00000 0.00000 0.00000 2.04471 R17 5.24436 0.00000 0.00000 -0.00198 -0.00198 5.24238 R18 2.05322 0.00000 0.00000 0.00000 0.00000 2.05322 R19 4.74480 0.00000 0.00000 0.00065 0.00065 4.74546 R20 4.99968 -0.00001 0.00000 -0.00078 -0.00078 4.99890 R21 2.79021 0.00004 0.00000 0.00000 0.00000 2.79022 R22 2.78594 0.00003 0.00000 0.00000 0.00000 2.78594 A1 2.06166 0.00000 0.00000 0.00000 0.00000 2.06166 A2 2.09268 0.00000 0.00000 0.00007 0.00007 2.09275 A3 2.11322 0.00000 0.00000 -0.00006 -0.00006 2.11316 A4 2.06359 0.00000 0.00000 -0.00001 -0.00001 2.06357 A5 2.11170 0.00000 0.00000 -0.00002 -0.00002 2.11168 A6 2.09975 0.00000 0.00000 0.00003 0.00003 2.09978 A7 2.11669 0.00000 0.00000 0.00002 0.00002 2.11671 A8 2.06083 0.00000 0.00000 0.00000 0.00000 2.06083 A9 2.10546 0.00000 0.00000 -0.00002 -0.00002 2.10545 A10 2.09810 0.00000 0.00000 0.00000 0.00000 2.09810 A11 2.09951 0.00000 0.00000 -0.00001 -0.00001 2.09950 A12 2.08546 0.00000 0.00000 0.00001 0.00001 2.08547 A13 2.10616 0.00000 0.00000 -0.00002 -0.00002 2.10614 A14 2.08332 0.00000 0.00000 0.00001 0.00001 2.08333 A15 2.09367 0.00000 0.00000 0.00000 0.00000 2.09367 A16 2.11811 0.00000 0.00000 0.00001 0.00001 2.11813 A17 2.06372 0.00000 0.00000 0.00000 0.00000 2.06372 A18 2.10102 0.00000 0.00000 -0.00001 -0.00001 2.10101 A19 2.11130 -0.00001 0.00000 0.00005 0.00005 2.11136 A20 1.72171 -0.00001 0.00000 -0.00057 -0.00057 1.72114 A21 2.06967 0.00000 0.00000 0.00005 0.00005 2.06971 A22 1.98900 0.00001 0.00000 0.00016 0.00016 1.98916 A23 1.90931 0.00000 0.00000 0.00032 0.00032 1.90963 A24 2.15315 0.00000 0.00000 -0.00008 -0.00008 2.15307 A25 1.54180 0.00000 0.00000 0.00012 0.00012 1.54192 A26 2.09168 0.00000 0.00000 -0.00005 -0.00005 2.09163 A27 2.01453 0.00000 0.00000 0.00007 0.00007 2.01460 A28 2.13782 0.00000 0.00000 -0.00044 -0.00044 2.13738 A29 1.18786 0.00000 0.00000 0.00022 0.00022 1.18808 A30 1.12940 0.00000 0.00000 0.00004 0.00004 1.12945 A31 1.86881 0.00000 0.00000 0.00046 0.00046 1.86927 A32 1.91704 0.00000 0.00000 0.00013 0.00013 1.91717 A33 1.08753 0.00000 0.00000 0.00019 0.00019 1.08772 A34 2.11240 0.00001 0.00000 0.00087 0.00087 2.11327 A35 2.06100 -0.00001 0.00000 -0.00109 -0.00109 2.05991 A36 0.85899 0.00000 0.00000 0.00003 0.00003 0.85902 A37 1.54775 0.00000 0.00000 0.00075 0.00075 1.54850 A38 2.36191 0.00000 0.00000 0.00012 0.00012 2.36202 A39 1.73485 0.00001 0.00000 0.00083 0.00083 1.73568 A40 2.45983 -0.00001 0.00000 -0.00095 -0.00095 2.45888 A41 2.06332 0.00000 0.00000 -0.00007 -0.00007 2.06325 D1 0.02699 0.00000 0.00000 -0.00005 -0.00005 0.02694 D2 -2.97813 0.00000 0.00000 -0.00006 -0.00006 -2.97819 D3 2.98168 0.00000 0.00000 0.00001 0.00001 2.98169 D4 -0.02345 0.00000 0.00000 0.00001 0.00001 -0.02344 D5 -0.06387 0.00000 0.00000 0.00004 0.00004 -0.06384 D6 3.10528 0.00000 0.00000 0.00002 0.00002 3.10530 D7 -3.01626 0.00000 0.00000 -0.00004 -0.00004 -3.01630 D8 0.15290 0.00000 0.00000 -0.00006 -0.00006 0.15284 D9 0.70778 0.00000 0.00000 -0.00028 -0.00028 0.70751 D10 -0.90193 0.00000 0.00000 0.00035 0.00035 -0.90158 D11 -2.95678 0.00000 0.00000 0.00033 0.00033 -2.95646 D12 -2.62635 0.00000 0.00000 -0.00020 -0.00020 -2.62655 D13 2.04713 0.00001 0.00000 0.00042 0.00042 2.04755 D14 -0.00772 0.00000 0.00000 0.00040 0.00040 -0.00733 D15 0.02609 0.00000 0.00000 0.00004 0.00004 0.02613 D16 -3.13700 0.00000 0.00000 0.00002 0.00002 -3.13699 D17 3.03219 0.00000 0.00000 0.00004 0.00004 3.03223 D18 -0.13091 0.00000 0.00000 0.00002 0.00002 -0.13089 D19 -0.43951 0.00001 0.00000 -0.00034 -0.00034 -0.43985 D20 0.72782 0.00000 0.00000 0.00040 0.00040 0.72822 D21 2.94570 0.00000 0.00000 -0.00007 -0.00007 2.94563 D22 2.84136 0.00000 0.00000 -0.00034 -0.00034 2.84102 D23 -2.27450 0.00000 0.00000 0.00040 0.00040 -2.27410 D24 -0.05661 0.00000 0.00000 -0.00007 -0.00007 -0.05668 D25 -0.04406 0.00000 0.00000 -0.00001 -0.00001 -0.04406 D26 3.11404 0.00000 0.00000 -0.00002 -0.00002 3.11402 D27 3.11958 0.00000 0.00000 0.00002 0.00002 3.11960 D28 -0.00551 0.00000 0.00000 0.00001 0.00001 -0.00550 D29 0.00725 0.00000 0.00000 -0.00001 -0.00001 0.00724 D30 -3.12475 0.00000 0.00000 0.00000 0.00000 -3.12475 D31 3.13248 0.00000 0.00000 0.00000 0.00000 3.13247 D32 0.00047 0.00000 0.00000 0.00001 0.00001 0.00048 D33 0.04791 0.00000 0.00000 0.00000 0.00000 0.04791 D34 -3.12183 0.00000 0.00000 0.00001 0.00001 -3.12182 D35 -3.10333 0.00000 0.00000 -0.00002 -0.00002 -3.10334 D36 0.01012 0.00000 0.00000 0.00000 0.00000 0.01012 D37 0.86443 0.00000 0.00000 0.00002 0.00002 0.86445 D38 1.29594 0.00000 0.00000 0.00012 0.00012 1.29606 D39 2.91058 0.00001 0.00000 0.00087 0.00087 2.91145 D40 -1.11163 0.00000 0.00000 0.00121 0.00121 -1.11042 D41 3.03759 -0.00001 0.00000 -0.00009 -0.00009 3.03750 D42 -2.81409 0.00000 0.00000 0.00001 0.00001 -2.81408 D43 -1.19945 0.00001 0.00000 0.00075 0.00075 -1.19869 D44 1.06153 0.00000 0.00000 0.00110 0.00110 1.06263 D45 -0.86145 0.00000 0.00000 -0.00012 -0.00012 -0.86157 D46 -1.34226 0.00000 0.00000 0.00002 0.00002 -1.34224 D47 -2.55967 0.00000 0.00000 -0.00052 -0.00052 -2.56019 D48 0.91043 0.00000 0.00000 0.00047 0.00047 0.91090 D49 -3.04090 0.00000 0.00000 0.00003 0.00003 -3.04086 D50 2.76149 0.00000 0.00000 0.00017 0.00017 2.76166 D51 1.54408 0.00000 0.00000 -0.00037 -0.00037 1.54371 D52 -1.26901 0.00000 0.00000 0.00062 0.00062 -1.26839 Item Value Threshold Converged? Maximum Force 0.000036 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.004266 0.001800 NO RMS Displacement 0.000633 0.001200 YES Predicted change in Energy=-4.906838D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.824027 0.119766 0.026603 2 6 0 -1.755454 1.575796 -0.022638 3 6 0 -0.589529 2.221953 0.523339 4 6 0 0.442451 1.497634 1.046825 5 6 0 0.360570 0.074275 1.111669 6 6 0 -0.746255 -0.584244 0.643926 7 6 0 -3.018963 -0.537866 -0.315921 8 6 0 -2.844886 2.327578 -0.429757 9 1 0 -0.543078 3.307051 0.489261 10 1 0 1.325198 2.000438 1.431024 11 1 0 1.183087 -0.487446 1.545348 12 1 0 -0.811420 -1.666524 0.712366 13 1 0 -3.620448 -0.202612 -1.155524 14 1 0 -3.620684 1.946839 -1.080858 15 16 0 -4.465693 0.635638 1.055575 16 8 0 -5.837941 0.314063 0.615532 17 8 0 -4.114497 0.403884 2.468508 18 1 0 -2.841624 3.404844 -0.288301 19 1 0 -3.105842 -1.602066 -0.106955 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.458476 0.000000 3 C 2.487955 1.440483 0.000000 4 C 2.841882 2.445536 1.365158 0.000000 5 C 2.439651 2.831744 2.421020 1.427186 0.000000 6 C 1.427694 2.475594 2.813155 2.430960 1.370216 7 C 1.406298 2.479927 3.771353 4.240486 3.719404 8 C 2.474844 1.384841 2.450752 3.698065 4.210500 9 H 3.466074 2.174659 1.086627 2.134510 3.413914 10 H 3.927714 3.432764 2.130525 1.086122 2.177750 11 H 3.423160 3.917981 3.395219 2.176605 1.086344 12 H 2.164827 3.456020 3.899387 3.419934 2.136208 13 H 2.174507 2.815026 4.228897 4.924259 4.589698 14 H 2.791531 2.176369 3.440499 4.608458 4.915694 15 S 2.881547 3.064610 4.221886 4.983271 4.859124 16 O 4.061539 4.320409 5.585193 6.405480 6.222957 17 O 3.360042 3.625502 4.417517 4.897269 4.687844 18 H 3.453463 2.143772 2.670192 4.025563 4.827696 19 H 2.150719 3.453906 4.620846 4.850745 4.038709 6 7 8 9 10 6 C 0.000000 7 C 2.467520 0.000000 8 C 3.746432 2.872983 0.000000 9 H 3.899664 4.643459 2.665011 0.000000 10 H 3.404558 5.326024 4.578114 2.466700 0.000000 11 H 2.131734 4.596094 5.296222 4.300369 2.494560 12 H 1.086398 2.684118 4.625179 4.985803 4.304441 13 H 3.412425 1.085869 2.744102 4.949067 6.000256 14 H 4.200429 2.668512 1.082015 3.713100 5.547447 15 S 3.935961 2.313254 2.774147 4.779547 5.961380 16 O 5.170399 3.088694 3.755696 6.083543 7.404015 17 O 3.956078 3.136899 3.703033 5.010073 5.763301 18 H 4.601352 3.946793 1.086519 2.428473 4.721317 19 H 2.677206 1.087997 3.951506 5.569799 5.914180 11 12 13 14 15 11 H 0.000000 12 H 2.462141 0.000000 13 H 5.518132 3.677321 0.000000 14 H 5.991570 4.915690 2.150748 0.000000 15 S 5.780131 4.332604 2.511188 2.645305 0.000000 16 O 7.127539 5.403519 2.884592 3.234182 1.476521 17 O 5.450788 4.275622 3.707497 3.901611 1.474255 18 H 5.891561 5.553543 3.791093 1.833265 3.480246 19 H 4.729418 2.437174 1.822851 3.715949 2.864960 16 17 18 19 16 O 0.000000 17 O 2.532163 0.000000 18 H 4.398609 4.269188 0.000000 19 H 3.414368 3.416758 5.017155 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 0.670464 -0.460662 -0.776658 2 6 0 0.890494 0.931814 -0.402829 3 6 0 2.093278 1.262065 0.317753 4 6 0 3.022816 0.309003 0.619892 5 6 0 2.792279 -1.055365 0.270303 6 6 0 1.643742 -1.426275 -0.378373 7 6 0 -0.570702 -0.856796 -1.306053 8 6 0 -0.098103 1.884094 -0.586192 9 1 0 2.252523 2.299565 0.598809 10 1 0 3.936066 0.580313 1.141453 11 1 0 3.534074 -1.804853 0.531359 12 1 0 1.464775 -2.468849 -0.625899 13 1 0 -1.099436 -0.231236 -2.018954 14 1 0 -0.881520 1.793470 -1.327003 15 16 0 -1.944164 0.027886 0.331653 16 8 0 -3.322950 -0.000906 -0.195824 17 8 0 -1.677111 -0.635425 1.620889 18 1 0 0.010192 2.868725 -0.139765 19 1 0 -0.775170 -1.919937 -1.414036 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9616685 0.6432180 0.5967353 Standard basis: 6-31G(d) (6D, 7F) There are 185 symmetry adapted cartesian basis functions of A symmetry. There are 185 symmetry adapted basis functions of A symmetry. 185 basis functions, 364 primitive gaussians, 185 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 680.9970742432 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 185 RedAO= T EigKep= 4.70D-04 NBF= 185 NBsUse= 185 1.00D-06 EigRej= -1.00D+00 NBFU= 185 Initial guess from the checkpoint file: "H:\Yr 3 TS Comp Lab\Exercise 3\C TS B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000637 -0.000034 -0.000106 Ang= 0.07 deg. Keep R1 ints in memory in canonical form, NReq=151355679. 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(RB3LYP) = -858.191097205 A.U. after 9 cycles NFock= 9 Conv=0.68D-08 -V/T= 2.0067 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 0.000003911 -0.000003056 -0.000009340 2 6 -0.000008160 0.000004106 -0.000005789 3 6 0.000005089 0.000002373 0.000003895 4 6 -0.000002451 0.000005122 -0.000000406 5 6 -0.000001629 -0.000006391 0.000000650 6 6 0.000006219 -0.000002956 0.000005197 7 6 0.000000446 0.000003569 0.000004911 8 6 0.000010351 -0.000005170 0.000004559 9 1 0.000000290 -0.000000117 -0.000000025 10 1 0.000000342 -0.000000561 0.000000211 11 1 0.000000167 -0.000000250 -0.000000232 12 1 0.000000014 -0.000000333 -0.000001161 13 1 -0.000001499 0.000000213 -0.000000484 14 1 -0.000000597 0.000002298 0.000004504 15 16 0.000004559 0.000006120 -0.000011342 16 8 -0.000020209 -0.000002943 -0.000007780 17 8 0.000008971 -0.000002042 0.000014343 18 1 -0.000004587 -0.000000077 -0.000001184 19 1 -0.000001227 0.000000096 -0.000000526 ------------------------------------------------------------------- Cartesian Forces: Max 0.000020209 RMS 0.000005344 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000021685 RMS 0.000003125 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 3 4 5 6 7 8 9 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01199 0.00287 0.00436 0.01105 0.01328 Eigenvalues --- 0.01351 0.01634 0.01765 0.01912 0.02031 Eigenvalues --- 0.02092 0.02111 0.02211 0.02634 0.02706 Eigenvalues --- 0.02723 0.02934 0.03707 0.04021 0.04959 Eigenvalues --- 0.05343 0.08832 0.09834 0.11093 0.11226 Eigenvalues --- 0.11666 0.12427 0.12622 0.15179 0.15765 Eigenvalues --- 0.18565 0.18593 0.19392 0.23849 0.29526 Eigenvalues --- 0.30704 0.32242 0.32531 0.35177 0.35460 Eigenvalues --- 0.35480 0.35635 0.36290 0.36976 0.37005 Eigenvalues --- 0.45968 0.47781 0.54220 0.54608 0.75765 Eigenvalues --- 0.78721 Eigenvectors required to have negative eigenvalues: R14 R17 D9 D19 D12 1 0.53676 0.51725 -0.30215 0.27793 -0.25179 D22 R19 R20 A29 D10 1 0.24419 0.15502 0.12632 -0.10451 -0.08658 RFO step: Lambda0=3.680170118D-10 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00005837 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75612 0.00000 0.00000 0.00000 0.00000 2.75612 R2 2.69795 0.00001 0.00000 0.00002 0.00002 2.69797 R3 2.65752 0.00000 0.00000 0.00001 0.00001 2.65753 R4 2.72212 0.00000 0.00000 0.00002 0.00002 2.72213 R5 2.61697 0.00000 0.00000 -0.00001 -0.00001 2.61696 R6 2.57978 0.00000 0.00000 0.00000 0.00000 2.57977 R7 2.05343 0.00000 0.00000 0.00000 0.00000 2.05343 R8 2.69699 0.00001 0.00000 0.00002 0.00002 2.69701 R9 2.05247 0.00000 0.00000 0.00000 0.00000 2.05247 R10 2.58933 0.00000 0.00000 0.00000 0.00000 2.58933 R11 2.05289 0.00000 0.00000 0.00000 0.00000 2.05289 R12 2.05299 0.00000 0.00000 0.00000 0.00000 2.05299 R13 2.05200 0.00000 0.00000 0.00000 0.00000 2.05200 R14 4.37142 0.00000 0.00000 -0.00005 -0.00005 4.37137 R15 2.05602 0.00000 0.00000 0.00000 0.00000 2.05602 R16 2.04471 0.00000 0.00000 -0.00001 -0.00001 2.04470 R17 5.24238 0.00000 0.00000 -0.00014 -0.00014 5.24223 R18 2.05322 0.00000 0.00000 0.00000 0.00000 2.05322 R19 4.74546 0.00000 0.00000 0.00001 0.00001 4.74547 R20 4.99890 0.00000 0.00000 -0.00011 -0.00011 4.99880 R21 2.79022 0.00002 0.00000 0.00002 0.00002 2.79024 R22 2.78594 0.00002 0.00000 0.00002 0.00002 2.78596 A1 2.06166 0.00000 0.00000 0.00000 0.00000 2.06166 A2 2.09275 0.00000 0.00000 -0.00003 -0.00003 2.09272 A3 2.11316 0.00000 0.00000 0.00001 0.00001 2.11317 A4 2.06357 0.00000 0.00000 0.00000 0.00000 2.06357 A5 2.11168 0.00000 0.00000 0.00000 0.00000 2.11168 A6 2.09978 0.00000 0.00000 0.00000 0.00000 2.09978 A7 2.11671 0.00000 0.00000 0.00000 0.00000 2.11671 A8 2.06083 0.00000 0.00000 0.00000 0.00000 2.06083 A9 2.10545 0.00000 0.00000 0.00000 0.00000 2.10545 A10 2.09810 0.00000 0.00000 0.00001 0.00001 2.09811 A11 2.09950 0.00000 0.00000 0.00000 0.00000 2.09950 A12 2.08547 0.00000 0.00000 -0.00001 -0.00001 2.08546 A13 2.10614 0.00000 0.00000 0.00000 0.00000 2.10614 A14 2.08333 0.00000 0.00000 0.00000 0.00000 2.08333 A15 2.09367 0.00000 0.00000 0.00001 0.00001 2.09368 A16 2.11813 0.00000 0.00000 0.00000 0.00000 2.11812 A17 2.06372 0.00000 0.00000 0.00000 0.00000 2.06371 A18 2.10101 0.00000 0.00000 0.00001 0.00001 2.10102 A19 2.11136 0.00000 0.00000 -0.00001 -0.00001 2.11134 A20 1.72114 0.00000 0.00000 0.00002 0.00002 1.72116 A21 2.06971 0.00000 0.00000 0.00000 0.00000 2.06972 A22 1.98916 0.00000 0.00000 -0.00001 -0.00001 1.98915 A23 1.90963 0.00000 0.00000 -0.00001 -0.00001 1.90962 A24 2.15307 0.00000 0.00000 0.00001 0.00001 2.15308 A25 1.54192 0.00000 0.00000 0.00002 0.00002 1.54194 A26 2.09163 0.00000 0.00000 0.00003 0.00003 2.09167 A27 2.01460 0.00000 0.00000 -0.00004 -0.00004 2.01456 A28 2.13738 0.00000 0.00000 -0.00006 -0.00006 2.13731 A29 1.18808 0.00000 0.00000 0.00001 0.00001 1.18809 A30 1.12945 0.00000 0.00000 0.00001 0.00001 1.12946 A31 1.86927 0.00000 0.00000 0.00008 0.00008 1.86935 A32 1.91717 0.00000 0.00000 -0.00005 -0.00005 1.91713 A33 1.08772 0.00000 0.00000 0.00001 0.00001 1.08773 A34 2.11327 0.00000 0.00000 0.00007 0.00007 2.11334 A35 2.05991 0.00000 0.00000 -0.00012 -0.00012 2.05979 A36 0.85902 0.00000 0.00000 0.00001 0.00001 0.85903 A37 1.54850 0.00000 0.00000 0.00009 0.00009 1.54859 A38 2.36202 0.00000 0.00000 -0.00004 -0.00004 2.36198 A39 1.73568 0.00000 0.00000 0.00007 0.00007 1.73575 A40 2.45888 0.00000 0.00000 -0.00011 -0.00011 2.45877 A41 2.06325 0.00000 0.00000 0.00003 0.00003 2.06328 D1 0.02694 0.00000 0.00000 0.00001 0.00001 0.02695 D2 -2.97819 0.00000 0.00000 0.00005 0.00005 -2.97815 D3 2.98169 0.00000 0.00000 -0.00009 -0.00009 2.98160 D4 -0.02344 0.00000 0.00000 -0.00005 -0.00005 -0.02350 D5 -0.06384 0.00000 0.00000 -0.00001 -0.00001 -0.06385 D6 3.10530 0.00000 0.00000 0.00000 0.00000 3.10530 D7 -3.01630 0.00000 0.00000 0.00010 0.00010 -3.01620 D8 0.15284 0.00000 0.00000 0.00010 0.00010 0.15294 D9 0.70751 0.00000 0.00000 0.00011 0.00011 0.70761 D10 -0.90158 0.00000 0.00000 0.00006 0.00006 -0.90152 D11 -2.95646 0.00000 0.00000 0.00006 0.00006 -2.95640 D12 -2.62655 0.00000 0.00000 0.00001 0.00001 -2.62654 D13 2.04755 0.00000 0.00000 -0.00004 -0.00004 2.04751 D14 -0.00733 0.00000 0.00000 -0.00005 -0.00005 -0.00737 D15 0.02613 0.00000 0.00000 -0.00001 -0.00001 0.02612 D16 -3.13699 0.00000 0.00000 -0.00002 -0.00002 -3.13700 D17 3.03223 0.00000 0.00000 -0.00004 -0.00004 3.03219 D18 -0.13089 0.00000 0.00000 -0.00005 -0.00005 -0.13094 D19 -0.43985 0.00000 0.00000 0.00000 0.00000 -0.43985 D20 0.72822 0.00000 0.00000 0.00003 0.00003 0.72825 D21 2.94563 0.00000 0.00000 -0.00003 -0.00003 2.94561 D22 2.84102 0.00000 0.00000 0.00003 0.00003 2.84105 D23 -2.27410 0.00000 0.00000 0.00006 0.00006 -2.27403 D24 -0.05668 0.00000 0.00000 0.00001 0.00001 -0.05668 D25 -0.04406 0.00000 0.00000 0.00000 0.00000 -0.04406 D26 3.11402 0.00000 0.00000 0.00000 0.00000 3.11402 D27 3.11960 0.00000 0.00000 0.00001 0.00001 3.11961 D28 -0.00550 0.00000 0.00000 0.00000 0.00000 -0.00550 D29 0.00724 0.00000 0.00000 0.00000 0.00000 0.00724 D30 -3.12475 0.00000 0.00000 0.00000 0.00000 -3.12476 D31 3.13247 0.00000 0.00000 0.00001 0.00001 3.13248 D32 0.00048 0.00000 0.00000 0.00000 0.00000 0.00048 D33 0.04791 0.00000 0.00000 0.00000 0.00000 0.04791 D34 -3.12182 0.00000 0.00000 -0.00001 -0.00001 -3.12182 D35 -3.10334 0.00000 0.00000 0.00001 0.00001 -3.10334 D36 0.01012 0.00000 0.00000 0.00000 0.00000 0.01012 D37 0.86445 0.00000 0.00000 -0.00001 -0.00001 0.86444 D38 1.29606 0.00000 0.00000 0.00000 0.00000 1.29606 D39 2.91145 0.00000 0.00000 0.00004 0.00004 2.91149 D40 -1.11042 0.00000 0.00000 0.00010 0.00010 -1.11032 D41 3.03750 0.00000 0.00000 0.00000 0.00000 3.03750 D42 -2.81408 0.00000 0.00000 0.00001 0.00001 -2.81407 D43 -1.19869 0.00000 0.00000 0.00005 0.00005 -1.19864 D44 1.06263 0.00000 0.00000 0.00011 0.00011 1.06274 D45 -0.86157 0.00000 0.00000 0.00000 0.00000 -0.86157 D46 -1.34224 0.00000 0.00000 0.00000 0.00000 -1.34224 D47 -2.56019 0.00000 0.00000 -0.00008 -0.00008 -2.56026 D48 0.91090 0.00000 0.00000 -0.00001 -0.00001 0.91088 D49 -3.04086 0.00000 0.00000 -0.00003 -0.00003 -3.04089 D50 2.76166 0.00000 0.00000 -0.00003 -0.00003 2.76163 D51 1.54371 0.00000 0.00000 -0.00011 -0.00011 1.54360 D52 -1.26839 0.00000 0.00000 -0.00004 -0.00004 -1.26843 Item Value Threshold Converged? Maximum Force 0.000022 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000365 0.001800 YES RMS Displacement 0.000058 0.001200 YES Predicted change in Energy=-2.236370D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4585 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4277 -DE/DX = 0.0 ! ! R3 R(1,7) 1.4063 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4405 -DE/DX = 0.0 ! ! R5 R(2,8) 1.3848 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3652 -DE/DX = 0.0 ! ! R7 R(3,9) 1.0866 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4272 -DE/DX = 0.0 ! ! R9 R(4,10) 1.0861 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3702 -DE/DX = 0.0 ! ! R11 R(5,11) 1.0863 -DE/DX = 0.0 ! ! R12 R(6,12) 1.0864 -DE/DX = 0.0 ! ! R13 R(7,13) 1.0859 -DE/DX = 0.0 ! ! R14 R(7,15) 2.3133 -DE/DX = 0.0 ! ! R15 R(7,19) 1.088 -DE/DX = 0.0 ! ! R16 R(8,14) 1.082 -DE/DX = 0.0 ! ! R17 R(8,15) 2.7741 -DE/DX = 0.0 ! ! R18 R(8,18) 1.0865 -DE/DX = 0.0 ! ! R19 R(13,15) 2.5112 -DE/DX = 0.0 ! ! R20 R(14,15) 2.6453 -DE/DX = 0.0 ! ! R21 R(15,16) 1.4765 -DE/DX = 0.0 ! ! R22 R(15,17) 1.4743 -DE/DX = 0.0 ! ! A1 A(2,1,6) 118.1245 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.9058 -DE/DX = 0.0 ! ! A3 A(6,1,7) 121.0754 -DE/DX = 0.0 ! ! A4 A(1,2,3) 118.2341 -DE/DX = 0.0 ! ! A5 A(1,2,8) 120.9903 -DE/DX = 0.0 ! ! A6 A(3,2,8) 120.3085 -DE/DX = 0.0 ! ! A7 A(2,3,4) 121.2786 -DE/DX = 0.0 ! ! A8 A(2,3,9) 118.0766 -DE/DX = 0.0 ! ! A9 A(4,3,9) 120.6332 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.2122 -DE/DX = 0.0 ! ! A11 A(3,4,10) 120.2925 -DE/DX = 0.0 ! ! A12 A(5,4,10) 119.4886 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.6732 -DE/DX = 0.0 ! ! A14 A(4,5,11) 119.3661 -DE/DX = 0.0 ! ! A15 A(6,5,11) 119.9585 -DE/DX = 0.0 ! ! A16 A(1,6,5) 121.3597 -DE/DX = 0.0 ! ! A17 A(1,6,12) 118.2422 -DE/DX = 0.0 ! ! A18 A(5,6,12) 120.3792 -DE/DX = 0.0 ! ! A19 A(1,7,13) 120.9718 -DE/DX = 0.0 ! ! A20 A(1,7,15) 98.6141 -DE/DX = 0.0 ! ! A21 A(1,7,19) 118.5859 -DE/DX = 0.0 ! ! A22 A(13,7,19) 113.9703 -DE/DX = 0.0 ! ! A23 A(15,7,19) 109.4137 -DE/DX = 0.0 ! ! A24 A(2,8,14) 123.3621 -DE/DX = 0.0 ! ! A25 A(2,8,15) 88.3455 -DE/DX = 0.0 ! ! A26 A(2,8,18) 119.8417 -DE/DX = 0.0 ! ! A27 A(14,8,18) 115.4281 -DE/DX = 0.0 ! ! A28 A(15,8,18) 122.4626 -DE/DX = 0.0 ! ! A29 A(7,15,8) 68.0718 -DE/DX = 0.0 ! ! A30 A(7,15,14) 64.7124 -DE/DX = 0.0 ! ! A31 A(7,15,16) 107.1013 -DE/DX = 0.0 ! ! A32 A(7,15,17) 109.846 -DE/DX = 0.0 ! ! A33 A(8,15,13) 62.3218 -DE/DX = 0.0 ! ! A34 A(8,15,16) 121.0814 -DE/DX = 0.0 ! ! A35 A(8,15,17) 118.0242 -DE/DX = 0.0 ! ! A36 A(13,15,14) 49.2181 -DE/DX = 0.0 ! ! A37 A(13,15,16) 88.7227 -DE/DX = 0.0 ! ! A38 A(13,15,17) 135.3341 -DE/DX = 0.0 ! ! A39 A(14,15,16) 99.447 -DE/DX = 0.0 ! ! A40 A(14,15,17) 140.8833 -DE/DX = 0.0 ! ! A41 A(16,15,17) 118.2155 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 1.5436 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -170.6378 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 170.8382 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) -1.3432 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -3.6576 -DE/DX = 0.0 ! ! D6 D(2,1,6,12) 177.9207 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) -172.8212 -DE/DX = 0.0 ! ! D8 D(7,1,6,12) 8.7571 -DE/DX = 0.0 ! ! D9 D(2,1,7,13) 40.5371 -DE/DX = 0.0 ! ! D10 D(2,1,7,15) -51.6568 -DE/DX = 0.0 ! ! D11 D(2,1,7,19) -169.3925 -DE/DX = 0.0 ! ! D12 D(6,1,7,13) -150.4902 -DE/DX = 0.0 ! ! D13 D(6,1,7,15) 117.316 -DE/DX = 0.0 ! ! D14 D(6,1,7,19) -0.4197 -DE/DX = 0.0 ! ! D15 D(1,2,3,4) 1.4973 -DE/DX = 0.0 ! ! D16 D(1,2,3,9) -179.736 -DE/DX = 0.0 ! ! D17 D(8,2,3,4) 173.734 -DE/DX = 0.0 ! ! D18 D(8,2,3,9) -7.4994 -DE/DX = 0.0 ! ! D19 D(1,2,8,14) -25.2016 -DE/DX = 0.0 ! ! D20 D(1,2,8,15) 41.724 -DE/DX = 0.0 ! ! D21 D(1,2,8,18) 168.7723 -DE/DX = 0.0 ! ! D22 D(3,2,8,14) 162.7784 -DE/DX = 0.0 ! ! D23 D(3,2,8,15) -130.2961 -DE/DX = 0.0 ! ! D24 D(3,2,8,18) -3.2477 -DE/DX = 0.0 ! ! D25 D(2,3,4,5) -2.5247 -DE/DX = 0.0 ! ! D26 D(2,3,4,10) 178.4204 -DE/DX = 0.0 ! ! D27 D(9,3,4,5) 178.74 -DE/DX = 0.0 ! ! D28 D(9,3,4,10) -0.315 -DE/DX = 0.0 ! ! D29 D(3,4,5,6) 0.415 -DE/DX = 0.0 ! ! D30 D(3,4,5,11) -179.0351 -DE/DX = 0.0 ! ! D31 D(10,4,5,6) 179.4775 -DE/DX = 0.0 ! ! D32 D(10,4,5,11) 0.0274 -DE/DX = 0.0 ! ! D33 D(4,5,6,1) 2.7448 -DE/DX = 0.0 ! ! D34 D(4,5,6,12) -178.867 -DE/DX = 0.0 ! ! D35 D(11,5,6,1) -177.8083 -DE/DX = 0.0 ! ! D36 D(11,5,6,12) 0.5799 -DE/DX = 0.0 ! ! D37 D(1,7,15,8) 49.5295 -DE/DX = 0.0 ! ! D38 D(1,7,15,14) 74.2588 -DE/DX = 0.0 ! ! D39 D(1,7,15,16) 166.8137 -DE/DX = 0.0 ! ! D40 D(1,7,15,17) -63.6223 -DE/DX = 0.0 ! ! D41 D(19,7,15,8) 174.0358 -DE/DX = 0.0 ! ! D42 D(19,7,15,14) -161.2349 -DE/DX = 0.0 ! ! D43 D(19,7,15,16) -68.68 -DE/DX = 0.0 ! ! D44 D(19,7,15,17) 60.884 -DE/DX = 0.0 ! ! D45 D(2,8,15,7) -49.3646 -DE/DX = 0.0 ! ! D46 D(2,8,15,13) -76.9046 -DE/DX = 0.0 ! ! D47 D(2,8,15,16) -146.6878 -DE/DX = 0.0 ! ! D48 D(2,8,15,17) 52.1907 -DE/DX = 0.0 ! ! D49 D(18,8,15,7) -174.2287 -DE/DX = 0.0 ! ! D50 D(18,8,15,13) 158.2313 -DE/DX = 0.0 ! ! D51 D(18,8,15,16) 88.4481 -DE/DX = 0.0 ! ! D52 D(18,8,15,17) -72.6735 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.824027 0.119766 0.026603 2 6 0 -1.755454 1.575796 -0.022638 3 6 0 -0.589529 2.221953 0.523339 4 6 0 0.442451 1.497634 1.046825 5 6 0 0.360570 0.074275 1.111669 6 6 0 -0.746255 -0.584244 0.643926 7 6 0 -3.018963 -0.537866 -0.315921 8 6 0 -2.844886 2.327578 -0.429757 9 1 0 -0.543078 3.307051 0.489261 10 1 0 1.325198 2.000438 1.431024 11 1 0 1.183087 -0.487446 1.545348 12 1 0 -0.811420 -1.666524 0.712366 13 1 0 -3.620448 -0.202612 -1.155524 14 1 0 -3.620684 1.946839 -1.080858 15 16 0 -4.465693 0.635638 1.055575 16 8 0 -5.837941 0.314063 0.615532 17 8 0 -4.114497 0.403884 2.468508 18 1 0 -2.841624 3.404844 -0.288301 19 1 0 -3.105842 -1.602066 -0.106955 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.458476 0.000000 3 C 2.487955 1.440483 0.000000 4 C 2.841882 2.445536 1.365158 0.000000 5 C 2.439651 2.831744 2.421020 1.427186 0.000000 6 C 1.427694 2.475594 2.813155 2.430960 1.370216 7 C 1.406298 2.479927 3.771353 4.240486 3.719404 8 C 2.474844 1.384841 2.450752 3.698065 4.210500 9 H 3.466074 2.174659 1.086627 2.134510 3.413914 10 H 3.927714 3.432764 2.130525 1.086122 2.177750 11 H 3.423160 3.917981 3.395219 2.176605 1.086344 12 H 2.164827 3.456020 3.899387 3.419934 2.136208 13 H 2.174507 2.815026 4.228897 4.924259 4.589698 14 H 2.791531 2.176369 3.440499 4.608458 4.915694 15 S 2.881547 3.064610 4.221886 4.983271 4.859124 16 O 4.061539 4.320409 5.585193 6.405480 6.222957 17 O 3.360042 3.625502 4.417517 4.897269 4.687844 18 H 3.453463 2.143772 2.670192 4.025563 4.827696 19 H 2.150719 3.453906 4.620846 4.850745 4.038709 6 7 8 9 10 6 C 0.000000 7 C 2.467520 0.000000 8 C 3.746432 2.872983 0.000000 9 H 3.899664 4.643459 2.665011 0.000000 10 H 3.404558 5.326024 4.578114 2.466700 0.000000 11 H 2.131734 4.596094 5.296222 4.300369 2.494560 12 H 1.086398 2.684118 4.625179 4.985803 4.304441 13 H 3.412425 1.085869 2.744102 4.949067 6.000256 14 H 4.200429 2.668512 1.082015 3.713100 5.547447 15 S 3.935961 2.313254 2.774147 4.779547 5.961380 16 O 5.170399 3.088694 3.755696 6.083543 7.404015 17 O 3.956078 3.136899 3.703033 5.010073 5.763301 18 H 4.601352 3.946793 1.086519 2.428473 4.721317 19 H 2.677206 1.087997 3.951506 5.569799 5.914180 11 12 13 14 15 11 H 0.000000 12 H 2.462141 0.000000 13 H 5.518132 3.677321 0.000000 14 H 5.991570 4.915690 2.150748 0.000000 15 S 5.780131 4.332604 2.511188 2.645305 0.000000 16 O 7.127539 5.403519 2.884592 3.234182 1.476521 17 O 5.450788 4.275622 3.707497 3.901611 1.474255 18 H 5.891561 5.553543 3.791093 1.833265 3.480246 19 H 4.729418 2.437174 1.822851 3.715949 2.864960 16 17 18 19 16 O 0.000000 17 O 2.532163 0.000000 18 H 4.398609 4.269188 0.000000 19 H 3.414368 3.416758 5.017155 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 0.670464 -0.460662 -0.776658 2 6 0 0.890494 0.931814 -0.402829 3 6 0 2.093278 1.262065 0.317753 4 6 0 3.022816 0.309003 0.619892 5 6 0 2.792279 -1.055365 0.270303 6 6 0 1.643742 -1.426275 -0.378373 7 6 0 -0.570702 -0.856796 -1.306053 8 6 0 -0.098103 1.884094 -0.586192 9 1 0 2.252523 2.299565 0.598809 10 1 0 3.936066 0.580313 1.141453 11 1 0 3.534074 -1.804853 0.531359 12 1 0 1.464775 -2.468849 -0.625899 13 1 0 -1.099436 -0.231236 -2.018954 14 1 0 -0.881520 1.793470 -1.327003 15 16 0 -1.944164 0.027886 0.331653 16 8 0 -3.322950 -0.000906 -0.195824 17 8 0 -1.677111 -0.635425 1.620889 18 1 0 0.010192 2.868725 -0.139765 19 1 0 -0.775170 -1.919937 -1.414036 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9616685 0.6432180 0.5967353 ********************************************************************** 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) (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) (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) (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) (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) (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 -- -89.03984 -19.15227 -19.15213 -10.23185 -10.23094 Alpha occ. eigenvalues -- -10.22874 -10.22417 -10.21596 -10.21470 -10.21232 Alpha occ. eigenvalues -- -10.21181 -8.07743 -6.04139 -6.04079 -6.03691 Alpha occ. eigenvalues -- -1.08126 -0.98938 -0.88536 -0.80794 -0.79308 Alpha occ. eigenvalues -- -0.72091 -0.68481 -0.61760 -0.60283 -0.58953 Alpha occ. eigenvalues -- -0.52628 -0.50831 -0.48665 -0.45353 -0.44859 Alpha occ. eigenvalues -- -0.44487 -0.43999 -0.43631 -0.43080 -0.42016 Alpha occ. eigenvalues -- -0.38467 -0.37569 -0.35967 -0.31699 -0.31434 Alpha occ. eigenvalues -- -0.30064 -0.29883 -0.26454 -0.22263 Alpha virt. eigenvalues -- -0.10851 -0.04960 -0.00110 0.02146 0.07544 Alpha virt. eigenvalues -- 0.08160 0.09455 0.10565 0.11942 0.13712 Alpha virt. eigenvalues -- 0.14688 0.15312 0.16145 0.18428 0.20226 Alpha virt. eigenvalues -- 0.23507 0.25588 0.29689 0.30922 0.32486 Alpha virt. eigenvalues -- 0.32749 0.35881 0.39063 0.41594 0.45664 Alpha virt. eigenvalues -- 0.46996 0.47440 0.48591 0.50313 0.51743 Alpha virt. eigenvalues -- 0.55113 0.55594 0.57020 0.58057 0.58219 Alpha virt. eigenvalues -- 0.60185 0.61463 0.61757 0.62351 0.64363 Alpha virt. eigenvalues -- 0.66452 0.66551 0.69676 0.71124 0.76479 Alpha virt. eigenvalues -- 0.79315 0.80605 0.81015 0.81240 0.82108 Alpha virt. eigenvalues -- 0.83087 0.83484 0.85048 0.87544 0.89610 Alpha virt. eigenvalues -- 0.91730 0.92740 0.94211 0.96036 0.97770 Alpha virt. eigenvalues -- 0.98910 1.01538 1.03053 1.04023 1.05437 Alpha virt. eigenvalues -- 1.07356 1.08345 1.09776 1.13587 1.15796 Alpha virt. eigenvalues -- 1.18302 1.19967 1.21526 1.24102 1.27867 Alpha virt. eigenvalues -- 1.32759 1.38631 1.41554 1.43082 1.44989 Alpha virt. eigenvalues -- 1.45638 1.46465 1.48761 1.50269 1.55486 Alpha virt. eigenvalues -- 1.67327 1.73411 1.77776 1.79123 1.80005 Alpha virt. eigenvalues -- 1.80818 1.81455 1.82114 1.84084 1.89119 Alpha virt. eigenvalues -- 1.89625 1.91219 1.91790 1.93970 1.94708 Alpha virt. eigenvalues -- 1.96357 2.01869 2.03145 2.04438 2.06500 Alpha virt. eigenvalues -- 2.08707 2.12202 2.16599 2.19912 2.22611 Alpha virt. eigenvalues -- 2.25554 2.26309 2.28557 2.30875 2.32777 Alpha virt. eigenvalues -- 2.36432 2.48401 2.52527 2.58067 2.61471 Alpha virt. eigenvalues -- 2.63341 2.69390 2.70415 2.74951 2.78552 Alpha virt. eigenvalues -- 2.79915 2.81969 2.93224 3.11190 3.36597 Alpha virt. eigenvalues -- 3.71169 3.76114 3.94941 4.06741 4.10895 Alpha virt. eigenvalues -- 4.15019 4.18444 4.23499 4.35960 4.38978 Alpha virt. eigenvalues -- 4.70310 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.745189 0.457101 -0.018963 -0.037690 -0.017252 0.465972 2 C 0.457101 4.674064 0.447389 -0.016161 -0.037081 -0.016309 3 C -0.018963 0.447389 4.998468 0.560790 -0.026103 -0.057145 4 C -0.037690 -0.016161 0.560790 4.878688 0.480708 -0.026166 5 C -0.017252 -0.037081 -0.026103 0.480708 4.881667 0.553949 6 C 0.465972 -0.016309 -0.057145 -0.026166 0.553949 4.978361 7 C 0.400679 -0.072360 0.011358 -0.000323 0.007679 -0.075222 8 C -0.067485 0.479431 -0.076582 0.008074 -0.000242 0.011423 9 H 0.004797 -0.041137 0.356731 -0.041991 0.004573 0.000397 10 H 0.000791 0.003549 -0.036729 0.359016 -0.040929 0.004279 11 H 0.003726 0.000819 0.004367 -0.041152 0.358155 -0.036738 12 H -0.038445 0.004971 0.000425 0.004468 -0.042281 0.356470 13 H -0.021656 -0.004713 -0.000055 0.000004 -0.000192 0.003236 14 H -0.009762 -0.016882 0.004384 -0.000205 0.000006 -0.000130 15 S -0.041938 -0.026379 -0.001896 0.000038 0.000252 -0.000667 16 O 0.001679 0.000624 0.000001 0.000000 0.000000 0.000001 17 O 0.003343 0.002285 0.000114 -0.000006 -0.000042 0.000815 18 H 0.004090 -0.022473 -0.006399 0.000145 0.000020 -0.000186 19 H -0.024609 0.003452 -0.000172 0.000017 0.000181 -0.004166 7 8 9 10 11 12 1 C 0.400679 -0.067485 0.004797 0.000791 0.003726 -0.038445 2 C -0.072360 0.479431 -0.041137 0.003549 0.000819 0.004971 3 C 0.011358 -0.076582 0.356731 -0.036729 0.004367 0.000425 4 C -0.000323 0.008074 -0.041991 0.359016 -0.041152 0.004468 5 C 0.007679 -0.000242 0.004573 -0.040929 0.358155 -0.042281 6 C -0.075222 0.011423 0.000397 0.004279 -0.036738 0.356470 7 C 5.642453 -0.050311 -0.000151 0.000008 -0.000203 -0.009793 8 C -0.050311 5.379307 -0.009370 -0.000210 0.000009 -0.000165 9 H -0.000151 -0.009370 0.583298 -0.005617 -0.000177 0.000016 10 H 0.000008 -0.000210 -0.005617 0.575961 -0.004741 -0.000171 11 H -0.000203 0.000009 -0.000177 -0.004741 0.574651 -0.005620 12 H -0.009793 -0.000165 0.000016 -0.000171 -0.005620 0.579857 13 H 0.344195 0.001081 -0.000003 0.000000 0.000002 0.000031 14 H 0.007017 0.344048 0.000027 0.000002 0.000000 -0.000005 15 S 0.036661 0.078425 0.000009 0.000001 -0.000002 0.000048 16 O -0.015063 -0.004869 0.000000 0.000000 0.000000 0.000001 17 O -0.017008 -0.005770 0.000000 0.000000 0.000000 -0.000004 18 H 0.000501 0.357031 0.006427 -0.000013 0.000000 0.000002 19 H 0.354778 0.000709 0.000002 0.000000 -0.000013 0.006207 13 14 15 16 17 18 1 C -0.021656 -0.009762 -0.041938 0.001679 0.003343 0.004090 2 C -0.004713 -0.016882 -0.026379 0.000624 0.002285 -0.022473 3 C -0.000055 0.004384 -0.001896 0.000001 0.000114 -0.006399 4 C 0.000004 -0.000205 0.000038 0.000000 -0.000006 0.000145 5 C -0.000192 0.000006 0.000252 0.000000 -0.000042 0.000020 6 C 0.003236 -0.000130 -0.000667 0.000001 0.000815 -0.000186 7 C 0.344195 0.007017 0.036661 -0.015063 -0.017008 0.000501 8 C 0.001081 0.344048 0.078425 -0.004869 -0.005770 0.357031 9 H -0.000003 0.000027 0.000009 0.000000 0.000000 0.006427 10 H 0.000000 0.000002 0.000001 0.000000 0.000000 -0.000013 11 H 0.000002 0.000000 -0.000002 0.000000 0.000000 0.000000 12 H 0.000031 -0.000005 0.000048 0.000001 -0.000004 0.000002 13 H 0.528281 0.006508 -0.032957 0.004320 0.001107 -0.000119 14 H 0.006508 0.530196 -0.022416 0.002596 0.000456 -0.035445 15 S -0.032957 -0.022416 14.647644 0.248456 0.274773 0.001049 16 O 0.004320 0.002596 0.248456 8.288358 -0.039492 -0.000027 17 O 0.001107 0.000456 0.274773 -0.039492 8.256545 -0.000071 18 H -0.000119 -0.035445 0.001049 -0.000027 -0.000071 0.520201 19 H -0.031081 -0.000144 -0.000231 0.000039 -0.000496 -0.000001 19 1 C -0.024609 2 C 0.003452 3 C -0.000172 4 C 0.000017 5 C 0.000181 6 C -0.004166 7 C 0.354778 8 C 0.000709 9 H 0.000002 10 H 0.000000 11 H -0.000013 12 H 0.006207 13 H -0.031081 14 H -0.000144 15 S -0.000231 16 O 0.000039 17 O -0.000496 18 H -0.000001 19 H 0.507722 Mulliken charges: 1 1 C 0.190431 2 C 0.179810 3 C -0.159983 4 C -0.128253 5 C -0.123068 6 C -0.158173 7 C -0.564893 8 C -0.444535 9 H 0.142168 10 H 0.144804 11 H 0.146918 12 H 0.143987 13 H 0.202009 14 H 0.189749 15 S 0.839130 16 O -0.486624 17 O -0.476549 18 H 0.175267 19 H 0.187805 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.190431 2 C 0.179810 3 C -0.017815 4 C 0.016551 5 C 0.023850 6 C -0.014186 7 C -0.175078 8 C -0.079518 15 S 0.839130 16 O -0.486624 17 O -0.476549 Electronic spatial extent (au): = 1985.3714 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 4.7774 Y= 1.1302 Z= -2.0804 Tot= 5.3319 Quadrupole moment (field-independent basis, Debye-Ang): XX= -77.5926 YY= -61.6432 ZZ= -73.5398 XY= -2.5083 XZ= 6.0580 YZ= 3.1251 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -6.6674 YY= 9.2820 ZZ= -2.6146 XY= -2.5083 XZ= 6.0580 YZ= 3.1251 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 49.1539 YYY= 0.4605 ZZZ= -2.0724 XYY= -2.2643 XXY= -1.1800 XXZ= 13.8044 XZZ= -7.7430 YZZ= 2.9617 YYZ= 0.1627 XYZ= -1.7702 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1829.6379 YYYY= -465.1181 ZZZZ= -330.0520 XXXY= -16.6332 XXXZ= 30.9990 YYYX= -0.5408 YYYZ= 9.2807 ZZZX= 10.7227 ZZZY= 0.0618 XXYY= -351.7479 XXZZ= -349.2311 YYZZ= -141.6424 XXYZ= 8.0716 YYXZ= 8.1717 ZZXY= -4.0511 N-N= 6.809970742432D+02 E-N=-3.378157212310D+03 KE= 8.524615726222D+02 1|1| IMPERIAL COLLEGE-CHWS-131|FTS|RB3LYP|6-31G(d)|C8H8O2S1|ST3515|24- Jan-2018|0||# opt=(calcfc,ts,noeigen) freq b3lyp/6-31g(d) geom=connect ivity integral=grid=ultrafine||Title Card Required||0,1|C,-1.824026561 3,0.1197659587,0.026602725|C,-1.755454342,1.5757964992,-0.0226376805|C ,-0.5895285591,2.2219527964,0.5233385706|C,0.4424510094,1.497634217,1. 0468247908|C,0.3605698864,0.0742754813,1.1116686437|C,-0.7462551239,-0 .5842436041,0.6439259886|C,-3.0189626275,-0.5378656757,-0.3159210546|C ,-2.8448861608,2.3275780412,-0.4297570307|H,-0.5430777362,3.3070510733 ,0.4892611284|H,1.3251977521,2.0004376739,1.4310237725|H,1.1830868473, -0.4874459362,1.5453477085|H,-0.8114195512,-1.6665237678,0.7123663117| H,-3.6204479209,-0.2026122421,-1.1555238361|H,-3.6206836328,1.94683926 35,-1.0808583974|S,-4.4656931829,0.635638115,1.0555754998|O,-5.8379411 635,0.3140631498,0.6155324604|O,-4.1144967511,0.4038844187,2.468508316 7|H,-2.8416235471,3.4048442997,-0.288301476|H,-3.105841665,-1.60206579 17,-0.1069554415||Version=EM64W-G09RevD.01|State=1-A|HF=-858.1910972|R MSD=6.809e-009|RMSF=5.344e-006|Dipole=1.8109319,0.3804459,-0.9880754|Q uadrupole=-4.3207554,7.2173775,-2.896622,-1.7366262,4.9553638,0.049692 5|PG=C01 [X(C8H8O2S1)]||@ LIFE IS A CONTINUAL STRUGGLE AGAINST THE TENDENCY TO PRODUCE ENTROPY. Job cpu time: 0 days 0 hours 58 minutes 59.0 seconds. File lengths (MBytes): RWF= 87 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Wed Jan 24 16:09:51 2018. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) 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=1,6=6,7=1,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=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:\Yr 3 TS Comp Lab\Exercise 3\C TS B3LYP.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.8240265613,0.1197659587,0.026602725 C,0,-1.755454342,1.5757964992,-0.0226376805 C,0,-0.5895285591,2.2219527964,0.5233385706 C,0,0.4424510094,1.497634217,1.0468247908 C,0,0.3605698864,0.0742754813,1.1116686437 C,0,-0.7462551239,-0.5842436041,0.6439259886 C,0,-3.0189626275,-0.5378656757,-0.3159210546 C,0,-2.8448861608,2.3275780412,-0.4297570307 H,0,-0.5430777362,3.3070510733,0.4892611284 H,0,1.3251977521,2.0004376739,1.4310237725 H,0,1.1830868473,-0.4874459362,1.5453477085 H,0,-0.8114195512,-1.6665237678,0.7123663117 H,0,-3.6204479209,-0.2026122421,-1.1555238361 H,0,-3.6206836328,1.9468392635,-1.0808583974 S,0,-4.4656931829,0.635638115,1.0555754998 O,0,-5.8379411635,0.3140631498,0.6155324604 O,0,-4.1144967511,0.4038844187,2.4685083167 H,0,-2.8416235471,3.4048442997,-0.288301476 H,0,-3.105841665,-1.6020657917,-0.1069554415 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4585 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4277 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.4063 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4405 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.3848 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.3652 calculate D2E/DX2 analytically ! ! R7 R(3,9) 1.0866 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4272 calculate D2E/DX2 analytically ! ! R9 R(4,10) 1.0861 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3702 calculate D2E/DX2 analytically ! ! R11 R(5,11) 1.0863 calculate D2E/DX2 analytically ! ! R12 R(6,12) 1.0864 calculate D2E/DX2 analytically ! ! R13 R(7,13) 1.0859 calculate D2E/DX2 analytically ! ! R14 R(7,15) 2.3133 calculate D2E/DX2 analytically ! ! R15 R(7,19) 1.088 calculate D2E/DX2 analytically ! ! R16 R(8,14) 1.082 calculate D2E/DX2 analytically ! ! R17 R(8,15) 2.7741 calculate D2E/DX2 analytically ! ! R18 R(8,18) 1.0865 calculate D2E/DX2 analytically ! ! R19 R(13,15) 2.5112 calculate D2E/DX2 analytically ! ! R20 R(14,15) 2.6453 calculate D2E/DX2 analytically ! ! R21 R(15,16) 1.4765 calculate D2E/DX2 analytically ! ! R22 R(15,17) 1.4743 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 118.1245 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 119.9058 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 121.0754 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 118.2341 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 120.9903 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 120.3085 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 121.2786 calculate D2E/DX2 analytically ! ! A8 A(2,3,9) 118.0766 calculate D2E/DX2 analytically ! ! A9 A(4,3,9) 120.6332 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 120.2122 calculate D2E/DX2 analytically ! ! A11 A(3,4,10) 120.2925 calculate D2E/DX2 analytically ! ! A12 A(5,4,10) 119.4886 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 120.6732 calculate D2E/DX2 analytically ! ! A14 A(4,5,11) 119.3661 calculate D2E/DX2 analytically ! ! A15 A(6,5,11) 119.9585 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 121.3597 calculate D2E/DX2 analytically ! ! A17 A(1,6,12) 118.2422 calculate D2E/DX2 analytically ! ! A18 A(5,6,12) 120.3792 calculate D2E/DX2 analytically ! ! A19 A(1,7,13) 120.9718 calculate D2E/DX2 analytically ! ! A20 A(1,7,15) 98.6141 calculate D2E/DX2 analytically ! ! A21 A(1,7,19) 118.5859 calculate D2E/DX2 analytically ! ! A22 A(13,7,19) 113.9703 calculate D2E/DX2 analytically ! ! A23 A(15,7,19) 109.4137 calculate D2E/DX2 analytically ! ! A24 A(2,8,14) 123.3621 calculate D2E/DX2 analytically ! ! A25 A(2,8,15) 88.3455 calculate D2E/DX2 analytically ! ! A26 A(2,8,18) 119.8417 calculate D2E/DX2 analytically ! ! A27 A(14,8,18) 115.4281 calculate D2E/DX2 analytically ! ! A28 A(15,8,18) 122.4626 calculate D2E/DX2 analytically ! ! A29 A(7,15,8) 68.0718 calculate D2E/DX2 analytically ! ! A30 A(7,15,14) 64.7124 calculate D2E/DX2 analytically ! ! A31 A(7,15,16) 107.1013 calculate D2E/DX2 analytically ! ! A32 A(7,15,17) 109.846 calculate D2E/DX2 analytically ! ! A33 A(8,15,13) 62.3218 calculate D2E/DX2 analytically ! ! A34 A(8,15,16) 121.0814 calculate D2E/DX2 analytically ! ! A35 A(8,15,17) 118.0242 calculate D2E/DX2 analytically ! ! A36 A(13,15,14) 49.2181 calculate D2E/DX2 analytically ! ! A37 A(13,15,16) 88.7227 calculate D2E/DX2 analytically ! ! A38 A(13,15,17) 135.3341 calculate D2E/DX2 analytically ! ! A39 A(14,15,16) 99.447 calculate D2E/DX2 analytically ! ! A40 A(14,15,17) 140.8833 calculate D2E/DX2 analytically ! ! A41 A(16,15,17) 118.2155 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 1.5436 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -170.6378 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 170.8382 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) -1.3432 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -3.6576 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,12) 177.9207 calculate D2E/DX2 analytically ! ! D7 D(7,1,6,5) -172.8212 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,12) 8.7571 calculate D2E/DX2 analytically ! ! D9 D(2,1,7,13) 40.5371 calculate D2E/DX2 analytically ! ! D10 D(2,1,7,15) -51.6568 calculate D2E/DX2 analytically ! ! D11 D(2,1,7,19) -169.3925 calculate D2E/DX2 analytically ! ! D12 D(6,1,7,13) -150.4902 calculate D2E/DX2 analytically ! ! D13 D(6,1,7,15) 117.316 calculate D2E/DX2 analytically ! ! D14 D(6,1,7,19) -0.4197 calculate D2E/DX2 analytically ! ! D15 D(1,2,3,4) 1.4973 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,9) -179.736 calculate D2E/DX2 analytically ! ! D17 D(8,2,3,4) 173.734 calculate D2E/DX2 analytically ! ! D18 D(8,2,3,9) -7.4994 calculate D2E/DX2 analytically ! ! D19 D(1,2,8,14) -25.2016 calculate D2E/DX2 analytically ! ! D20 D(1,2,8,15) 41.724 calculate D2E/DX2 analytically ! ! D21 D(1,2,8,18) 168.7723 calculate D2E/DX2 analytically ! ! D22 D(3,2,8,14) 162.7784 calculate D2E/DX2 analytically ! ! D23 D(3,2,8,15) -130.2961 calculate D2E/DX2 analytically ! ! D24 D(3,2,8,18) -3.2477 calculate D2E/DX2 analytically ! ! D25 D(2,3,4,5) -2.5247 calculate D2E/DX2 analytically ! ! D26 D(2,3,4,10) 178.4204 calculate D2E/DX2 analytically ! ! D27 D(9,3,4,5) 178.74 calculate D2E/DX2 analytically ! ! D28 D(9,3,4,10) -0.315 calculate D2E/DX2 analytically ! ! D29 D(3,4,5,6) 0.415 calculate D2E/DX2 analytically ! ! D30 D(3,4,5,11) -179.0351 calculate D2E/DX2 analytically ! ! D31 D(10,4,5,6) 179.4775 calculate D2E/DX2 analytically ! ! D32 D(10,4,5,11) 0.0274 calculate D2E/DX2 analytically ! ! D33 D(4,5,6,1) 2.7448 calculate D2E/DX2 analytically ! ! D34 D(4,5,6,12) -178.867 calculate D2E/DX2 analytically ! ! D35 D(11,5,6,1) -177.8083 calculate D2E/DX2 analytically ! ! D36 D(11,5,6,12) 0.5799 calculate D2E/DX2 analytically ! ! D37 D(1,7,15,8) 49.5295 calculate D2E/DX2 analytically ! ! D38 D(1,7,15,14) 74.2588 calculate D2E/DX2 analytically ! ! D39 D(1,7,15,16) 166.8137 calculate D2E/DX2 analytically ! ! D40 D(1,7,15,17) -63.6223 calculate D2E/DX2 analytically ! ! D41 D(19,7,15,8) 174.0358 calculate D2E/DX2 analytically ! ! D42 D(19,7,15,14) -161.2349 calculate D2E/DX2 analytically ! ! D43 D(19,7,15,16) -68.68 calculate D2E/DX2 analytically ! ! D44 D(19,7,15,17) 60.884 calculate D2E/DX2 analytically ! ! D45 D(2,8,15,7) -49.3646 calculate D2E/DX2 analytically ! ! D46 D(2,8,15,13) -76.9046 calculate D2E/DX2 analytically ! ! D47 D(2,8,15,16) -146.6878 calculate D2E/DX2 analytically ! ! D48 D(2,8,15,17) 52.1907 calculate D2E/DX2 analytically ! ! D49 D(18,8,15,7) -174.2287 calculate D2E/DX2 analytically ! ! D50 D(18,8,15,13) 158.2313 calculate D2E/DX2 analytically ! ! D51 D(18,8,15,16) 88.4481 calculate D2E/DX2 analytically ! ! D52 D(18,8,15,17) -72.6735 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 -1.824027 0.119766 0.026603 2 6 0 -1.755454 1.575796 -0.022638 3 6 0 -0.589529 2.221953 0.523339 4 6 0 0.442451 1.497634 1.046825 5 6 0 0.360570 0.074275 1.111669 6 6 0 -0.746255 -0.584244 0.643926 7 6 0 -3.018963 -0.537866 -0.315921 8 6 0 -2.844886 2.327578 -0.429757 9 1 0 -0.543078 3.307051 0.489261 10 1 0 1.325198 2.000438 1.431024 11 1 0 1.183087 -0.487446 1.545348 12 1 0 -0.811420 -1.666524 0.712366 13 1 0 -3.620448 -0.202612 -1.155524 14 1 0 -3.620684 1.946839 -1.080858 15 16 0 -4.465693 0.635638 1.055575 16 8 0 -5.837941 0.314063 0.615532 17 8 0 -4.114497 0.403884 2.468508 18 1 0 -2.841624 3.404844 -0.288301 19 1 0 -3.105842 -1.602066 -0.106955 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.458476 0.000000 3 C 2.487955 1.440483 0.000000 4 C 2.841882 2.445536 1.365158 0.000000 5 C 2.439651 2.831744 2.421020 1.427186 0.000000 6 C 1.427694 2.475594 2.813155 2.430960 1.370216 7 C 1.406298 2.479927 3.771353 4.240486 3.719404 8 C 2.474844 1.384841 2.450752 3.698065 4.210500 9 H 3.466074 2.174659 1.086627 2.134510 3.413914 10 H 3.927714 3.432764 2.130525 1.086122 2.177750 11 H 3.423160 3.917981 3.395219 2.176605 1.086344 12 H 2.164827 3.456020 3.899387 3.419934 2.136208 13 H 2.174507 2.815026 4.228897 4.924259 4.589698 14 H 2.791531 2.176369 3.440499 4.608458 4.915694 15 S 2.881547 3.064610 4.221886 4.983271 4.859124 16 O 4.061539 4.320409 5.585193 6.405480 6.222957 17 O 3.360042 3.625502 4.417517 4.897269 4.687844 18 H 3.453463 2.143772 2.670192 4.025563 4.827696 19 H 2.150719 3.453906 4.620846 4.850745 4.038709 6 7 8 9 10 6 C 0.000000 7 C 2.467520 0.000000 8 C 3.746432 2.872983 0.000000 9 H 3.899664 4.643459 2.665011 0.000000 10 H 3.404558 5.326024 4.578114 2.466700 0.000000 11 H 2.131734 4.596094 5.296222 4.300369 2.494560 12 H 1.086398 2.684118 4.625179 4.985803 4.304441 13 H 3.412425 1.085869 2.744102 4.949067 6.000256 14 H 4.200429 2.668512 1.082015 3.713100 5.547447 15 S 3.935961 2.313254 2.774147 4.779547 5.961380 16 O 5.170399 3.088694 3.755696 6.083543 7.404015 17 O 3.956078 3.136899 3.703033 5.010073 5.763301 18 H 4.601352 3.946793 1.086519 2.428473 4.721317 19 H 2.677206 1.087997 3.951506 5.569799 5.914180 11 12 13 14 15 11 H 0.000000 12 H 2.462141 0.000000 13 H 5.518132 3.677321 0.000000 14 H 5.991570 4.915690 2.150748 0.000000 15 S 5.780131 4.332604 2.511188 2.645305 0.000000 16 O 7.127539 5.403519 2.884592 3.234182 1.476521 17 O 5.450788 4.275622 3.707497 3.901611 1.474255 18 H 5.891561 5.553543 3.791093 1.833265 3.480246 19 H 4.729418 2.437174 1.822851 3.715949 2.864960 16 17 18 19 16 O 0.000000 17 O 2.532163 0.000000 18 H 4.398609 4.269188 0.000000 19 H 3.414368 3.416758 5.017155 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 0.670464 -0.460662 -0.776658 2 6 0 0.890494 0.931814 -0.402829 3 6 0 2.093278 1.262065 0.317753 4 6 0 3.022816 0.309003 0.619892 5 6 0 2.792279 -1.055365 0.270303 6 6 0 1.643742 -1.426275 -0.378373 7 6 0 -0.570702 -0.856796 -1.306053 8 6 0 -0.098103 1.884094 -0.586192 9 1 0 2.252523 2.299565 0.598809 10 1 0 3.936066 0.580313 1.141453 11 1 0 3.534074 -1.804853 0.531359 12 1 0 1.464775 -2.468849 -0.625899 13 1 0 -1.099436 -0.231236 -2.018954 14 1 0 -0.881520 1.793470 -1.327003 15 16 0 -1.944164 0.027886 0.331653 16 8 0 -3.322950 -0.000906 -0.195824 17 8 0 -1.677111 -0.635425 1.620889 18 1 0 0.010192 2.868725 -0.139765 19 1 0 -0.775170 -1.919937 -1.414036 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9616685 0.6432180 0.5967353 Standard basis: 6-31G(d) (6D, 7F) There are 185 symmetry adapted cartesian basis functions of A symmetry. There are 185 symmetry adapted basis functions of A symmetry. 185 basis functions, 364 primitive gaussians, 185 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 680.9970742432 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 185 RedAO= T EigKep= 4.70D-04 NBF= 185 NBsUse= 185 1.00D-06 EigRej= -1.00D+00 NBFU= 185 Initial guess from the checkpoint file: "H:\Yr 3 TS Comp Lab\Exercise 3\C TS B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=151355679. 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(RB3LYP) = -858.191097205 A.U. after 1 cycles NFock= 1 Conv=0.38D-08 -V/T= 2.0067 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 185 NBasis= 185 NAE= 44 NBE= 44 NFC= 0 NFV= 0 NROrb= 185 NOA= 44 NOB= 44 NVA= 141 NVB= 141 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. Keep R1 ints in memory in canonical form, NReq=151239617. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 57 vectors produced by pass 0 Test12= 1.03D-14 1.67D-09 XBig12= 4.84D+02 1.57D+01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.03D-14 1.67D-09 XBig12= 7.45D+01 1.39D+00. 57 vectors produced by pass 2 Test12= 1.03D-14 1.67D-09 XBig12= 1.23D+00 1.61D-01. 57 vectors produced by pass 3 Test12= 1.03D-14 1.67D-09 XBig12= 7.72D-03 1.45D-02. 57 vectors produced by pass 4 Test12= 1.03D-14 1.67D-09 XBig12= 1.82D-05 6.24D-04. 47 vectors produced by pass 5 Test12= 1.03D-14 1.67D-09 XBig12= 2.48D-08 2.05D-05. 7 vectors produced by pass 6 Test12= 1.03D-14 1.67D-09 XBig12= 2.06D-11 5.30D-07. 3 vectors produced by pass 7 Test12= 1.03D-14 1.67D-09 XBig12= 1.65D-14 1.61D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 342 with 60 vectors. Isotropic polarizability for W= 0.000000 121.53 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) (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) (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) (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) (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) (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 -- -89.03984 -19.15227 -19.15213 -10.23185 -10.23094 Alpha occ. eigenvalues -- -10.22874 -10.22417 -10.21596 -10.21470 -10.21232 Alpha occ. eigenvalues -- -10.21181 -8.07743 -6.04139 -6.04079 -6.03691 Alpha occ. eigenvalues -- -1.08126 -0.98938 -0.88536 -0.80794 -0.79308 Alpha occ. eigenvalues -- -0.72091 -0.68481 -0.61760 -0.60283 -0.58953 Alpha occ. eigenvalues -- -0.52628 -0.50831 -0.48665 -0.45353 -0.44859 Alpha occ. eigenvalues -- -0.44487 -0.43999 -0.43631 -0.43080 -0.42016 Alpha occ. eigenvalues -- -0.38467 -0.37569 -0.35967 -0.31699 -0.31434 Alpha occ. eigenvalues -- -0.30064 -0.29883 -0.26454 -0.22263 Alpha virt. eigenvalues -- -0.10851 -0.04960 -0.00110 0.02146 0.07544 Alpha virt. eigenvalues -- 0.08160 0.09455 0.10565 0.11942 0.13712 Alpha virt. eigenvalues -- 0.14688 0.15312 0.16145 0.18428 0.20226 Alpha virt. eigenvalues -- 0.23507 0.25588 0.29689 0.30922 0.32486 Alpha virt. eigenvalues -- 0.32749 0.35881 0.39063 0.41594 0.45664 Alpha virt. eigenvalues -- 0.46996 0.47440 0.48591 0.50313 0.51743 Alpha virt. eigenvalues -- 0.55113 0.55594 0.57020 0.58057 0.58219 Alpha virt. eigenvalues -- 0.60185 0.61463 0.61757 0.62351 0.64363 Alpha virt. eigenvalues -- 0.66452 0.66551 0.69676 0.71124 0.76479 Alpha virt. eigenvalues -- 0.79315 0.80605 0.81015 0.81240 0.82108 Alpha virt. eigenvalues -- 0.83087 0.83484 0.85048 0.87544 0.89610 Alpha virt. eigenvalues -- 0.91730 0.92740 0.94211 0.96036 0.97770 Alpha virt. eigenvalues -- 0.98910 1.01538 1.03053 1.04023 1.05437 Alpha virt. eigenvalues -- 1.07356 1.08345 1.09776 1.13587 1.15796 Alpha virt. eigenvalues -- 1.18302 1.19967 1.21526 1.24102 1.27867 Alpha virt. eigenvalues -- 1.32759 1.38631 1.41554 1.43082 1.44989 Alpha virt. eigenvalues -- 1.45638 1.46465 1.48761 1.50269 1.55486 Alpha virt. eigenvalues -- 1.67327 1.73411 1.77776 1.79123 1.80005 Alpha virt. eigenvalues -- 1.80818 1.81455 1.82114 1.84084 1.89119 Alpha virt. eigenvalues -- 1.89625 1.91219 1.91790 1.93970 1.94708 Alpha virt. eigenvalues -- 1.96357 2.01869 2.03145 2.04438 2.06500 Alpha virt. eigenvalues -- 2.08707 2.12202 2.16599 2.19912 2.22611 Alpha virt. eigenvalues -- 2.25554 2.26309 2.28557 2.30875 2.32777 Alpha virt. eigenvalues -- 2.36432 2.48401 2.52527 2.58067 2.61471 Alpha virt. eigenvalues -- 2.63341 2.69390 2.70415 2.74951 2.78552 Alpha virt. eigenvalues -- 2.79915 2.81969 2.93224 3.11190 3.36597 Alpha virt. eigenvalues -- 3.71169 3.76114 3.94941 4.06741 4.10895 Alpha virt. eigenvalues -- 4.15019 4.18444 4.23499 4.35960 4.38978 Alpha virt. eigenvalues -- 4.70310 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.745189 0.457101 -0.018963 -0.037690 -0.017252 0.465972 2 C 0.457101 4.674064 0.447389 -0.016161 -0.037081 -0.016309 3 C -0.018963 0.447389 4.998468 0.560790 -0.026103 -0.057145 4 C -0.037690 -0.016161 0.560790 4.878689 0.480708 -0.026166 5 C -0.017252 -0.037081 -0.026103 0.480708 4.881667 0.553949 6 C 0.465972 -0.016309 -0.057145 -0.026166 0.553949 4.978360 7 C 0.400679 -0.072360 0.011358 -0.000323 0.007679 -0.075222 8 C -0.067485 0.479431 -0.076582 0.008074 -0.000242 0.011423 9 H 0.004797 -0.041137 0.356731 -0.041991 0.004573 0.000397 10 H 0.000791 0.003549 -0.036729 0.359016 -0.040929 0.004279 11 H 0.003726 0.000819 0.004367 -0.041152 0.358155 -0.036738 12 H -0.038445 0.004971 0.000425 0.004468 -0.042281 0.356470 13 H -0.021656 -0.004713 -0.000055 0.000004 -0.000192 0.003236 14 H -0.009762 -0.016882 0.004384 -0.000205 0.000006 -0.000130 15 S -0.041938 -0.026379 -0.001896 0.000038 0.000252 -0.000667 16 O 0.001679 0.000624 0.000001 0.000000 0.000000 0.000001 17 O 0.003343 0.002285 0.000114 -0.000006 -0.000042 0.000815 18 H 0.004090 -0.022473 -0.006399 0.000145 0.000020 -0.000186 19 H -0.024609 0.003452 -0.000172 0.000017 0.000181 -0.004166 7 8 9 10 11 12 1 C 0.400679 -0.067485 0.004797 0.000791 0.003726 -0.038445 2 C -0.072360 0.479431 -0.041137 0.003549 0.000819 0.004971 3 C 0.011358 -0.076582 0.356731 -0.036729 0.004367 0.000425 4 C -0.000323 0.008074 -0.041991 0.359016 -0.041152 0.004468 5 C 0.007679 -0.000242 0.004573 -0.040929 0.358155 -0.042281 6 C -0.075222 0.011423 0.000397 0.004279 -0.036738 0.356470 7 C 5.642452 -0.050311 -0.000151 0.000008 -0.000203 -0.009793 8 C -0.050311 5.379307 -0.009370 -0.000210 0.000009 -0.000165 9 H -0.000151 -0.009370 0.583298 -0.005617 -0.000177 0.000016 10 H 0.000008 -0.000210 -0.005617 0.575961 -0.004741 -0.000171 11 H -0.000203 0.000009 -0.000177 -0.004741 0.574651 -0.005620 12 H -0.009793 -0.000165 0.000016 -0.000171 -0.005620 0.579857 13 H 0.344195 0.001081 -0.000003 0.000000 0.000002 0.000031 14 H 0.007017 0.344048 0.000027 0.000002 0.000000 -0.000005 15 S 0.036661 0.078425 0.000009 0.000001 -0.000002 0.000048 16 O -0.015063 -0.004869 0.000000 0.000000 0.000000 0.000001 17 O -0.017008 -0.005770 0.000000 0.000000 0.000000 -0.000004 18 H 0.000501 0.357031 0.006427 -0.000013 0.000000 0.000002 19 H 0.354778 0.000709 0.000002 0.000000 -0.000013 0.006207 13 14 15 16 17 18 1 C -0.021656 -0.009762 -0.041938 0.001679 0.003343 0.004090 2 C -0.004713 -0.016882 -0.026379 0.000624 0.002285 -0.022473 3 C -0.000055 0.004384 -0.001896 0.000001 0.000114 -0.006399 4 C 0.000004 -0.000205 0.000038 0.000000 -0.000006 0.000145 5 C -0.000192 0.000006 0.000252 0.000000 -0.000042 0.000020 6 C 0.003236 -0.000130 -0.000667 0.000001 0.000815 -0.000186 7 C 0.344195 0.007017 0.036661 -0.015063 -0.017008 0.000501 8 C 0.001081 0.344048 0.078425 -0.004869 -0.005770 0.357031 9 H -0.000003 0.000027 0.000009 0.000000 0.000000 0.006427 10 H 0.000000 0.000002 0.000001 0.000000 0.000000 -0.000013 11 H 0.000002 0.000000 -0.000002 0.000000 0.000000 0.000000 12 H 0.000031 -0.000005 0.000048 0.000001 -0.000004 0.000002 13 H 0.528281 0.006508 -0.032957 0.004320 0.001107 -0.000119 14 H 0.006508 0.530196 -0.022416 0.002596 0.000456 -0.035445 15 S -0.032957 -0.022416 14.647643 0.248456 0.274773 0.001049 16 O 0.004320 0.002596 0.248456 8.288359 -0.039492 -0.000027 17 O 0.001107 0.000456 0.274773 -0.039492 8.256545 -0.000071 18 H -0.000119 -0.035445 0.001049 -0.000027 -0.000071 0.520201 19 H -0.031081 -0.000144 -0.000231 0.000039 -0.000496 -0.000001 19 1 C -0.024609 2 C 0.003452 3 C -0.000172 4 C 0.000017 5 C 0.000181 6 C -0.004166 7 C 0.354778 8 C 0.000709 9 H 0.000002 10 H 0.000000 11 H -0.000013 12 H 0.006207 13 H -0.031081 14 H -0.000144 15 S -0.000231 16 O 0.000039 17 O -0.000496 18 H -0.000001 19 H 0.507722 Mulliken charges: 1 1 C 0.190431 2 C 0.179809 3 C -0.159983 4 C -0.128254 5 C -0.123068 6 C -0.158173 7 C -0.564892 8 C -0.444535 9 H 0.142168 10 H 0.144804 11 H 0.146918 12 H 0.143987 13 H 0.202009 14 H 0.189749 15 S 0.839130 16 O -0.486624 17 O -0.476549 18 H 0.175267 19 H 0.187805 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.190431 2 C 0.179809 3 C -0.017816 4 C 0.016551 5 C 0.023850 6 C -0.014186 7 C -0.175078 8 C -0.079519 15 S 0.839130 16 O -0.486624 17 O -0.476549 APT charges: 1 1 C 0.092336 2 C -0.071538 3 C 0.010314 4 C -0.010616 5 C 0.083920 6 C -0.099047 7 C -0.223712 8 C 0.077889 9 H 0.024343 10 H 0.021883 11 H 0.023474 12 H 0.024290 13 H 0.040284 14 H 0.023328 15 S 1.370939 16 O -0.815745 17 O -0.658882 18 H 0.041532 19 H 0.045007 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.092336 2 C -0.071538 3 C 0.034657 4 C 0.011267 5 C 0.107394 6 C -0.074757 7 C -0.138421 8 C 0.142749 15 S 1.370939 16 O -0.815745 17 O -0.658882 Electronic spatial extent (au): = 1985.3714 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 4.7774 Y= 1.1302 Z= -2.0805 Tot= 5.3319 Quadrupole moment (field-independent basis, Debye-Ang): XX= -77.5926 YY= -61.6432 ZZ= -73.5398 XY= -2.5083 XZ= 6.0580 YZ= 3.1251 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -6.6674 YY= 9.2820 ZZ= -2.6146 XY= -2.5083 XZ= 6.0580 YZ= 3.1251 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 49.1539 YYY= 0.4604 ZZZ= -2.0724 XYY= -2.2643 XXY= -1.1800 XXZ= 13.8044 XZZ= -7.7430 YZZ= 2.9617 YYZ= 0.1627 XYZ= -1.7702 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1829.6380 YYYY= -465.1180 ZZZZ= -330.0520 XXXY= -16.6332 XXXZ= 30.9990 YYYX= -0.5408 YYYZ= 9.2807 ZZZX= 10.7227 ZZZY= 0.0618 XXYY= -351.7479 XXZZ= -349.2311 YYZZ= -141.6424 XXYZ= 8.0716 YYXZ= 8.1717 ZZXY= -4.0511 N-N= 6.809970742432D+02 E-N=-3.378157212903D+03 KE= 8.524615736083D+02 Exact polarizability: 176.136 0.220 114.828 13.471 3.076 73.639 Approx polarizability: 354.094 9.035 225.002 26.166 0.801 140.397 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 --- -221.1844 -5.5943 -4.3319 -1.9759 -0.0030 -0.0028 Low frequencies --- -0.0016 51.0201 60.9333 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 58.7529266 27.8413094 15.5225341 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 -- -221.1842 51.0198 60.9295 Red. masses -- 6.4270 8.6000 5.2860 Frc consts -- 0.1853 0.0132 0.0116 IR Inten -- 4.9225 1.2755 7.1651 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.01 -0.08 -0.06 0.06 -0.06 -0.06 0.07 0.11 2 6 0.05 0.06 -0.06 -0.01 0.04 -0.04 0.07 0.08 0.00 3 6 0.07 0.01 -0.01 -0.06 -0.03 0.07 0.16 0.04 -0.14 4 6 0.01 0.01 0.04 -0.15 -0.09 0.16 0.10 -0.01 -0.12 5 6 -0.02 -0.03 0.04 -0.19 -0.07 0.13 -0.06 -0.02 0.04 6 6 0.02 -0.01 0.02 -0.15 0.00 0.02 -0.14 0.02 0.15 7 6 0.24 -0.04 -0.32 -0.07 0.13 -0.11 -0.14 0.14 0.20 8 6 0.24 0.15 -0.18 0.05 0.09 -0.11 0.13 0.14 0.00 9 1 0.08 0.01 -0.03 -0.02 -0.04 0.09 0.28 0.06 -0.25 10 1 0.00 -0.02 0.06 -0.18 -0.14 0.26 0.17 -0.04 -0.23 11 1 -0.03 -0.03 0.08 -0.27 -0.12 0.21 -0.11 -0.07 0.06 12 1 0.02 -0.01 0.00 -0.19 0.01 0.00 -0.25 0.01 0.27 13 1 0.00 0.12 0.01 0.00 0.15 -0.13 -0.02 0.11 0.08 14 1 0.00 0.05 0.10 0.08 0.12 -0.14 0.02 0.11 0.12 15 16 -0.15 0.01 0.14 0.06 0.03 -0.07 -0.03 -0.01 0.01 16 8 -0.11 -0.09 0.07 -0.03 -0.28 0.18 0.03 -0.16 -0.13 17 8 -0.12 -0.07 0.08 0.44 0.12 -0.10 -0.03 -0.19 -0.08 18 1 0.40 0.21 -0.33 0.06 0.08 -0.09 0.24 0.16 -0.09 19 1 0.26 -0.03 -0.42 -0.11 0.14 -0.13 -0.21 0.15 0.25 4 5 6 A A A Frequencies -- 96.1012 164.3757 198.1937 Red. masses -- 9.4365 8.4651 3.9780 Frc consts -- 0.0513 0.1348 0.0921 IR Inten -- 0.3415 0.9915 5.4759 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 -0.04 0.02 -0.05 0.17 -0.02 -0.03 0.07 2 6 -0.02 0.01 -0.12 0.00 -0.05 0.16 0.01 -0.01 0.01 3 6 -0.04 0.07 -0.12 0.08 0.00 0.02 -0.07 -0.03 0.16 4 6 -0.09 0.08 0.05 0.19 0.05 -0.16 -0.03 0.00 0.10 5 6 -0.11 0.04 0.21 0.15 0.02 -0.03 0.10 0.04 -0.14 6 6 -0.06 0.00 0.14 0.04 -0.03 0.18 0.08 0.01 -0.10 7 6 0.02 -0.04 -0.08 0.10 -0.04 -0.04 -0.09 -0.04 0.21 8 6 -0.06 -0.03 -0.12 0.00 -0.05 0.14 0.13 0.04 -0.25 9 1 -0.03 0.10 -0.23 0.09 0.01 -0.03 -0.15 -0.04 0.27 10 1 -0.12 0.11 0.09 0.29 0.10 -0.36 -0.08 -0.01 0.20 11 1 -0.17 0.05 0.38 0.20 0.05 -0.12 0.19 0.07 -0.30 12 1 -0.07 -0.02 0.24 0.02 -0.05 0.26 0.16 0.02 -0.20 13 1 0.03 -0.06 -0.11 0.26 -0.03 -0.15 -0.07 -0.12 0.12 14 1 -0.11 -0.09 -0.06 0.07 -0.02 0.07 0.16 -0.05 -0.27 15 16 0.09 -0.04 0.02 -0.17 0.02 -0.16 -0.04 0.05 0.01 16 8 0.03 0.41 0.18 -0.31 0.05 0.22 -0.05 0.02 0.03 17 8 0.10 -0.42 -0.17 0.15 0.03 -0.22 0.03 -0.10 -0.08 18 1 -0.06 -0.01 -0.17 0.00 -0.05 0.14 0.14 0.10 -0.38 19 1 0.01 -0.04 -0.03 0.11 -0.04 -0.08 -0.09 -0.05 0.29 7 8 9 A A A Frequencies -- 296.4899 355.0241 385.1105 Red. masses -- 4.8647 6.3743 2.8837 Frc consts -- 0.2520 0.4734 0.2520 IR Inten -- 2.8028 19.5581 3.2335 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 -0.05 0.13 -0.02 -0.14 -0.06 0.05 -0.04 0.01 2 6 -0.14 -0.04 0.15 -0.06 -0.11 -0.06 0.04 -0.06 0.01 3 6 -0.16 -0.03 0.17 -0.06 -0.02 -0.11 0.03 0.01 -0.01 4 6 0.01 0.04 -0.17 -0.05 0.06 0.04 0.03 0.02 0.02 5 6 0.01 0.02 -0.13 0.02 0.04 0.06 0.04 0.01 0.04 6 6 -0.13 -0.06 0.19 0.11 -0.05 -0.05 0.06 -0.05 0.00 7 6 0.06 -0.01 -0.17 -0.01 -0.15 -0.02 -0.03 0.26 -0.03 8 6 -0.01 0.02 -0.09 0.00 -0.01 0.22 -0.09 -0.21 -0.08 9 1 -0.23 -0.04 0.26 -0.12 0.01 -0.20 0.01 0.03 -0.05 10 1 0.11 0.08 -0.36 -0.10 0.13 0.09 0.03 0.03 0.01 11 1 0.12 0.07 -0.29 0.05 0.09 0.11 0.05 0.03 0.06 12 1 -0.18 -0.08 0.30 0.24 -0.07 -0.09 0.10 -0.05 -0.01 13 1 0.07 0.12 -0.06 -0.04 -0.15 0.00 0.16 0.50 0.04 14 1 0.00 -0.02 -0.09 -0.19 0.19 0.40 0.00 -0.37 -0.16 15 16 0.07 0.05 0.05 -0.05 0.26 0.10 -0.02 0.06 0.04 16 8 0.14 0.00 -0.10 0.04 -0.12 -0.13 -0.01 -0.05 0.01 17 8 0.06 -0.03 0.01 0.12 -0.11 -0.13 -0.03 -0.03 0.00 18 1 0.06 0.08 -0.23 0.23 -0.09 0.34 -0.24 -0.14 -0.21 19 1 0.03 0.01 -0.29 -0.13 -0.15 0.15 -0.25 0.33 -0.29 10 11 12 A A A Frequencies -- 427.0597 469.4212 501.2570 Red. masses -- 2.8611 3.2739 4.8913 Frc consts -- 0.3074 0.4250 0.7241 IR Inten -- 4.7707 8.3322 4.2412 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.13 0.02 -0.07 -0.03 0.20 -0.08 0.01 -0.16 2 6 0.00 0.13 0.05 -0.12 -0.01 0.17 0.06 -0.10 0.14 3 6 0.08 0.02 0.03 0.04 0.04 -0.14 0.08 0.03 0.14 4 6 0.01 -0.10 -0.03 -0.08 -0.02 0.05 0.19 0.10 -0.03 5 6 -0.04 -0.10 -0.01 -0.03 -0.04 0.05 -0.14 0.12 0.09 6 6 -0.04 0.04 -0.03 0.08 -0.02 -0.12 -0.05 0.11 -0.11 7 6 0.14 -0.09 0.03 0.03 0.01 -0.01 -0.15 -0.09 -0.05 8 6 -0.17 -0.06 -0.06 -0.01 0.06 -0.03 0.12 -0.14 -0.02 9 1 0.22 -0.01 0.05 0.24 0.09 -0.45 -0.01 0.07 0.05 10 1 0.05 -0.15 -0.06 -0.03 0.00 -0.05 0.31 0.01 -0.22 11 1 -0.08 -0.15 -0.01 0.06 0.01 -0.05 -0.31 0.00 0.24 12 1 -0.16 0.08 -0.10 0.23 0.03 -0.46 0.04 0.08 -0.01 13 1 -0.04 -0.30 -0.02 0.08 0.16 0.09 -0.35 -0.19 0.00 14 1 -0.06 -0.35 -0.14 -0.10 -0.04 0.08 0.25 -0.29 -0.14 15 16 -0.02 0.08 0.04 -0.03 -0.06 0.01 -0.07 -0.04 0.05 16 8 0.01 -0.03 -0.04 0.01 0.07 -0.09 -0.01 0.07 -0.13 17 8 0.03 -0.04 -0.04 0.11 0.03 0.03 0.13 0.01 0.04 18 1 -0.48 0.03 -0.18 0.15 0.17 -0.31 -0.06 -0.11 -0.06 19 1 0.35 -0.14 0.23 0.04 0.03 -0.23 0.01 -0.12 -0.03 13 14 15 A A A Frequencies -- 504.9570 526.6717 597.3716 Red. masses -- 5.7105 3.8460 6.2463 Frc consts -- 0.8579 0.6286 1.3133 IR Inten -- 51.9925 10.2588 2.5976 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.02 0.00 -0.16 -0.01 0.11 0.16 -0.05 0.03 2 6 -0.10 -0.06 0.22 0.10 -0.02 0.01 0.16 -0.01 0.04 3 6 -0.01 0.01 0.02 0.16 0.08 -0.07 -0.03 0.29 0.07 4 6 0.04 0.03 -0.10 -0.01 0.02 0.21 -0.23 0.09 -0.13 5 6 -0.11 0.00 0.15 -0.03 0.11 -0.17 -0.25 0.04 -0.11 6 6 0.06 0.02 -0.16 -0.13 0.05 0.05 -0.09 -0.27 -0.11 7 6 -0.02 -0.06 -0.02 -0.04 -0.08 -0.12 0.16 0.02 0.13 8 6 0.05 0.04 -0.04 0.03 -0.13 0.05 0.14 -0.11 0.07 9 1 0.11 0.07 -0.25 0.13 0.11 -0.16 -0.08 0.28 0.14 10 1 0.21 0.07 -0.40 -0.06 -0.14 0.37 -0.17 -0.17 -0.12 11 1 -0.18 -0.02 0.28 0.08 0.10 -0.52 -0.11 0.24 0.08 12 1 0.17 0.04 -0.32 0.01 0.06 -0.08 -0.14 -0.27 -0.05 13 1 -0.06 -0.10 -0.02 -0.01 -0.16 -0.22 0.15 0.00 0.13 14 1 0.22 0.06 -0.23 -0.05 -0.31 0.17 0.11 -0.09 0.11 15 16 0.13 0.09 -0.07 0.05 0.03 -0.02 -0.01 -0.01 -0.01 16 8 0.05 -0.13 0.22 0.03 -0.04 0.06 -0.02 0.01 0.00 17 8 -0.25 -0.03 -0.08 -0.07 0.00 -0.02 0.01 0.01 -0.01 18 1 0.06 0.06 -0.10 0.00 -0.04 -0.13 0.17 -0.12 0.08 19 1 0.04 -0.07 -0.02 0.04 -0.10 -0.05 0.19 0.02 0.14 16 17 18 A A A Frequencies -- 702.9253 756.6234 764.8908 Red. masses -- 1.0885 1.8957 3.8131 Frc consts -- 0.3169 0.6394 1.3144 IR Inten -- 4.3495 10.0409 2.2522 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 -0.01 -0.10 -0.03 0.18 0.02 0.14 0.09 2 6 -0.02 0.00 0.01 0.05 0.03 -0.11 0.01 -0.15 -0.04 3 6 0.00 -0.01 0.00 0.02 0.00 0.00 -0.14 -0.18 -0.09 4 6 0.03 0.01 -0.04 0.07 0.02 -0.07 -0.05 -0.01 -0.03 5 6 0.00 0.00 0.00 -0.03 0.01 0.02 -0.06 0.04 0.01 6 6 0.02 0.01 -0.03 0.03 0.02 -0.08 -0.07 0.23 0.00 7 6 0.00 0.01 0.00 0.00 -0.05 0.01 0.16 0.08 0.08 8 6 -0.02 -0.02 0.04 -0.01 0.00 -0.01 0.11 -0.16 0.02 9 1 -0.14 -0.06 0.26 -0.21 -0.08 0.43 -0.25 -0.14 -0.19 10 1 -0.08 -0.03 0.17 -0.12 -0.07 0.30 -0.06 0.16 -0.11 11 1 -0.10 -0.04 0.19 -0.20 -0.06 0.30 -0.11 -0.06 -0.16 12 1 -0.06 -0.01 0.10 -0.02 0.01 0.02 -0.12 0.30 -0.19 13 1 0.04 -0.05 -0.09 0.00 0.18 0.22 0.19 -0.05 -0.06 14 1 -0.33 -0.25 0.41 0.01 0.08 -0.05 0.13 0.01 -0.01 15 16 0.01 0.00 -0.01 0.00 0.01 0.00 -0.01 0.00 0.01 16 8 0.00 0.00 0.01 0.01 -0.01 0.00 -0.01 0.00 0.00 17 8 -0.01 0.01 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 18 1 0.32 0.21 -0.53 -0.13 -0.08 0.20 0.35 -0.20 0.05 19 1 -0.06 0.01 0.13 0.18 -0.03 -0.50 0.41 0.04 0.11 19 20 21 A A A Frequencies -- 767.2914 840.4444 873.5600 Red. masses -- 1.7565 1.2760 1.4313 Frc consts -- 0.6093 0.5310 0.6435 IR Inten -- 12.8647 4.0928 0.2009 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.02 -0.08 0.01 0.00 -0.05 -0.02 -0.02 0.08 2 6 -0.07 -0.05 0.15 0.00 0.01 -0.05 0.01 0.00 -0.05 3 6 0.03 0.00 -0.11 -0.01 -0.02 0.06 -0.03 -0.02 0.08 4 6 -0.04 -0.01 0.03 0.00 0.00 0.06 0.00 -0.01 0.05 5 6 0.06 0.02 -0.10 -0.02 0.01 -0.01 0.01 0.03 -0.07 6 6 0.00 0.02 0.00 -0.01 0.01 0.01 0.03 0.01 -0.10 7 6 0.01 -0.01 0.04 0.01 -0.03 0.08 0.02 0.01 -0.03 8 6 0.02 0.00 0.00 -0.02 -0.01 0.01 -0.01 0.01 -0.02 9 1 -0.04 -0.01 -0.01 0.15 0.05 -0.26 0.22 0.07 -0.40 10 1 -0.21 -0.04 0.35 0.20 0.04 -0.31 0.15 0.01 -0.20 11 1 -0.17 -0.06 0.33 0.02 0.00 -0.14 -0.24 -0.06 0.37 12 1 -0.29 -0.05 0.52 -0.05 -0.01 0.10 -0.26 -0.07 0.46 13 1 -0.14 0.07 0.23 -0.20 0.19 0.44 0.26 -0.04 -0.25 14 1 0.20 0.05 -0.20 -0.24 -0.06 0.25 -0.08 0.06 0.05 15 16 0.00 0.01 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.01 0.00 0.01 0.00 0.00 0.00 17 8 0.00 0.00 -0.01 0.00 0.01 -0.04 0.00 0.00 0.02 18 1 -0.01 0.00 0.01 0.11 0.04 -0.13 -0.01 -0.04 0.09 19 1 0.18 -0.01 -0.26 0.22 -0.02 -0.49 -0.14 0.02 0.20 22 23 24 A A A Frequencies -- 880.4132 930.9956 967.1959 Red. masses -- 3.9022 1.2993 1.2833 Frc consts -- 1.7821 0.6635 0.7073 IR Inten -- 0.6766 17.0203 19.8845 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 -0.07 -0.03 0.00 0.00 -0.02 -0.02 0.01 0.01 2 6 -0.12 -0.05 0.00 -0.03 -0.02 0.06 0.01 0.01 -0.02 3 6 0.07 -0.11 -0.03 0.00 -0.01 0.00 -0.03 -0.02 0.07 4 6 0.23 0.05 0.10 0.01 0.01 -0.02 0.02 0.02 -0.05 5 6 -0.20 0.16 -0.06 0.00 -0.01 -0.01 0.03 0.01 -0.06 6 6 -0.10 -0.10 -0.02 -0.01 0.01 0.02 -0.03 -0.01 0.07 7 6 0.15 0.02 0.08 0.01 0.02 0.01 0.04 0.00 -0.03 8 6 -0.13 0.08 -0.06 0.08 0.02 -0.11 -0.01 -0.02 0.03 9 1 -0.16 -0.11 0.09 0.01 0.00 -0.04 0.21 0.07 -0.38 10 1 0.20 -0.17 0.28 -0.09 0.00 0.15 -0.17 -0.04 0.32 11 1 -0.24 0.05 -0.25 -0.03 -0.03 0.04 -0.20 -0.07 0.36 12 1 0.14 -0.10 -0.15 0.03 0.03 -0.08 0.22 0.05 -0.37 13 1 0.32 0.15 0.08 0.00 0.01 0.02 -0.30 0.08 0.31 14 1 -0.14 0.37 -0.11 -0.46 -0.22 0.51 0.07 0.01 -0.07 15 16 0.00 0.00 0.00 0.01 0.00 -0.01 0.00 -0.01 0.00 16 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 0.01 -0.02 18 1 0.06 0.02 0.04 -0.37 -0.20 0.47 0.07 0.02 -0.08 19 1 -0.13 0.07 0.20 -0.02 0.02 0.06 -0.18 0.03 0.20 25 26 27 A A A Frequencies -- 982.6651 986.5962 995.9750 Red. masses -- 1.2898 1.6259 1.7581 Frc consts -- 0.7338 0.9325 1.0275 IR Inten -- 55.7202 17.3261 1.0769 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.01 0.03 -0.03 0.05 0.03 0.03 -0.04 -0.03 2 6 0.01 0.03 0.00 -0.05 -0.05 -0.01 -0.02 -0.01 0.02 3 6 0.00 -0.05 -0.06 0.05 0.10 0.00 0.04 0.09 0.03 4 6 -0.03 -0.01 0.04 0.03 0.04 0.05 -0.05 -0.06 -0.05 5 6 -0.02 0.03 0.00 0.04 -0.10 0.01 -0.01 -0.02 0.01 6 6 0.02 0.01 -0.03 0.00 -0.02 -0.02 0.00 0.16 0.02 7 6 0.08 -0.01 -0.04 0.02 0.05 -0.05 0.03 -0.11 0.01 8 6 0.04 0.01 0.03 -0.05 -0.07 -0.07 -0.02 -0.04 -0.03 9 1 -0.16 -0.10 0.22 -0.14 0.09 0.18 0.16 0.05 0.13 10 1 0.11 0.10 -0.27 0.13 0.04 -0.11 -0.05 -0.22 0.02 11 1 0.00 0.03 -0.06 0.01 -0.14 -0.02 -0.03 -0.08 -0.14 12 1 -0.06 -0.03 0.19 -0.17 0.00 0.01 -0.04 0.18 0.01 13 1 -0.32 0.17 0.43 -0.42 -0.09 0.17 0.39 0.33 0.14 14 1 0.10 -0.25 -0.01 -0.19 0.45 0.02 -0.07 0.22 -0.01 15 16 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 17 8 0.00 0.01 -0.02 0.00 0.00 -0.01 0.00 0.00 0.00 18 1 -0.26 0.07 -0.03 0.42 -0.24 0.18 0.21 -0.10 0.05 19 1 -0.42 0.06 0.33 0.08 0.01 0.28 -0.62 0.03 -0.07 28 29 30 A A A Frequencies -- 1000.5085 1056.8003 1101.8298 Red. masses -- 1.3038 1.7988 13.5746 Frc consts -- 0.7689 1.1836 9.7097 IR Inten -- 3.9917 0.9972 267.2976 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.01 0.00 0.00 -0.02 -0.03 -0.01 -0.03 2 6 0.00 0.00 0.00 0.00 0.00 -0.01 -0.02 -0.01 -0.01 3 6 -0.03 -0.01 0.04 -0.05 0.06 -0.01 0.02 0.01 0.01 4 6 0.05 0.03 -0.07 0.09 0.12 0.06 -0.01 0.00 -0.01 5 6 -0.04 -0.02 0.09 0.05 -0.15 -0.01 -0.01 -0.01 0.00 6 6 0.03 0.00 -0.07 -0.07 -0.02 -0.03 0.02 0.01 0.00 7 6 0.02 0.01 -0.02 0.02 -0.05 0.03 -0.02 0.03 0.03 8 6 0.00 -0.01 0.01 0.04 0.02 0.04 0.01 0.00 0.00 9 1 0.14 0.06 -0.31 -0.34 0.16 -0.18 0.03 0.00 0.05 10 1 -0.24 -0.04 0.46 0.01 0.37 0.08 0.00 -0.05 0.00 11 1 0.27 0.08 -0.50 -0.11 -0.36 -0.10 -0.02 -0.02 0.00 12 1 -0.23 -0.07 0.38 -0.36 0.07 -0.23 0.06 -0.01 0.06 13 1 -0.15 0.00 0.10 0.30 0.14 -0.02 0.35 -0.04 -0.31 14 1 0.03 0.00 -0.03 0.14 -0.20 -0.04 0.10 0.01 -0.10 15 16 0.00 0.00 0.00 0.00 0.00 0.00 -0.24 -0.15 0.15 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.55 0.03 0.18 17 8 0.00 0.00 -0.01 0.00 0.00 0.00 -0.07 0.25 -0.47 18 1 0.01 0.00 -0.01 -0.17 0.09 -0.07 -0.01 -0.03 0.06 19 1 -0.04 0.01 0.10 -0.22 0.01 -0.09 0.03 0.01 0.08 31 32 33 A A A Frequencies -- 1185.2235 1201.7409 1285.8911 Red. masses -- 1.3970 1.0820 2.0095 Frc consts -- 1.1562 0.9207 1.9577 IR Inten -- 1.5082 0.3543 4.9050 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.07 0.00 -0.01 -0.03 -0.01 -0.08 -0.12 -0.04 2 6 0.02 0.05 0.03 0.00 0.03 0.01 -0.12 -0.12 -0.10 3 6 0.03 -0.09 -0.01 0.01 -0.01 0.00 0.06 0.05 0.04 4 6 -0.01 0.04 0.00 -0.02 0.03 -0.01 -0.01 0.03 0.00 5 6 0.02 0.04 0.01 -0.03 -0.02 -0.02 0.03 -0.01 0.01 6 6 -0.06 -0.06 -0.03 0.02 0.01 0.00 -0.02 0.04 0.00 7 6 -0.01 -0.05 0.00 0.00 0.02 0.01 0.06 0.07 0.03 8 6 -0.01 -0.05 -0.03 0.00 -0.02 0.00 0.03 0.04 0.04 9 1 0.34 -0.19 0.16 0.36 -0.12 0.19 0.57 -0.10 0.31 10 1 -0.14 0.46 0.00 -0.18 0.55 0.00 0.00 -0.01 0.00 11 1 0.28 0.36 0.21 -0.33 -0.38 -0.24 0.14 0.13 0.10 12 1 -0.37 0.03 -0.21 0.34 -0.09 0.18 -0.37 0.15 -0.18 13 1 0.09 0.06 0.01 0.02 -0.02 -0.03 0.03 0.03 0.04 14 1 -0.06 0.11 0.01 0.01 0.03 -0.01 0.14 -0.18 -0.05 15 16 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 -0.02 16 8 0.01 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.01 17 8 0.00 0.00 0.00 0.00 0.00 0.01 0.01 -0.01 0.03 18 1 0.18 -0.11 0.06 0.05 -0.03 0.02 -0.22 0.11 -0.06 19 1 -0.20 -0.01 -0.08 0.07 0.00 0.03 0.30 0.02 0.18 34 35 36 A A A Frequencies -- 1289.7037 1312.0800 1367.7700 Red. masses -- 13.6269 2.3440 1.6760 Frc consts -- 13.3545 2.3775 1.8474 IR Inten -- 140.8775 9.6410 5.0657 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.12 0.02 0.20 -0.15 0.08 0.08 0.07 0.05 2 6 0.02 -0.07 -0.01 0.12 -0.06 0.04 -0.12 0.06 -0.04 3 6 0.00 0.02 0.01 -0.03 0.00 -0.01 -0.06 0.00 -0.04 4 6 -0.01 0.00 -0.01 -0.01 -0.03 -0.01 0.02 0.06 0.02 5 6 0.02 0.02 0.01 0.01 0.06 0.01 -0.01 0.03 0.00 6 6 -0.03 0.05 -0.01 -0.02 0.06 0.00 0.07 -0.05 0.03 7 6 -0.02 0.04 -0.02 -0.06 0.02 -0.06 -0.04 -0.02 -0.01 8 6 -0.02 0.05 0.00 -0.06 0.07 -0.02 0.05 -0.04 0.01 9 1 0.22 -0.04 0.12 0.04 -0.02 0.00 0.35 -0.12 0.17 10 1 -0.04 0.10 0.00 -0.07 0.15 -0.01 0.17 -0.42 0.01 11 1 -0.04 -0.04 -0.02 -0.22 -0.20 -0.15 -0.23 -0.24 -0.16 12 1 -0.34 0.14 -0.16 -0.51 0.22 -0.26 -0.22 0.03 -0.11 13 1 -0.02 -0.12 -0.15 -0.44 -0.24 -0.02 -0.12 -0.16 -0.10 14 1 0.04 0.05 -0.08 -0.15 0.18 0.06 0.16 -0.34 -0.03 15 16 0.26 -0.11 0.31 -0.03 0.01 -0.01 0.00 0.00 0.00 16 8 -0.43 -0.01 -0.17 0.04 0.00 0.02 0.00 0.00 0.00 17 8 -0.09 0.22 -0.43 0.01 -0.01 0.02 0.00 0.00 0.00 18 1 -0.13 0.09 -0.04 -0.15 0.12 -0.08 0.22 -0.14 0.15 19 1 0.14 0.00 0.02 -0.01 0.00 -0.11 -0.22 0.02 -0.19 37 38 39 A A A Frequencies -- 1427.5060 1477.0382 1505.9175 Red. masses -- 4.3465 1.5438 2.0814 Frc consts -- 5.2185 1.9843 2.7810 IR Inten -- 8.0811 1.9916 5.1722 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 -0.28 -0.07 -0.08 0.05 -0.04 -0.07 -0.04 -0.04 2 6 0.02 0.32 0.09 0.10 -0.02 0.05 -0.05 0.08 -0.01 3 6 -0.16 0.03 -0.08 -0.05 -0.04 -0.03 0.15 -0.05 0.07 4 6 0.08 -0.08 0.03 -0.04 0.08 -0.01 -0.06 -0.04 -0.04 5 6 0.12 0.06 0.07 0.05 0.04 0.03 -0.05 0.07 -0.01 6 6 -0.13 0.04 -0.07 0.05 -0.06 0.02 0.16 -0.04 0.08 7 6 0.04 0.06 0.02 -0.02 -0.03 -0.02 -0.01 0.02 0.01 8 6 0.02 -0.08 -0.02 0.00 -0.02 -0.01 -0.01 -0.02 0.00 9 1 0.00 -0.01 0.00 0.19 -0.12 0.07 -0.49 0.12 -0.23 10 1 0.12 -0.20 0.04 0.10 -0.37 -0.01 -0.16 0.23 -0.04 11 1 0.03 -0.06 0.02 -0.20 -0.27 -0.15 -0.22 -0.11 -0.13 12 1 -0.08 0.01 -0.04 -0.21 0.00 -0.11 -0.51 0.16 -0.24 13 1 0.05 0.11 0.08 0.23 0.33 0.13 0.08 0.07 -0.01 14 1 0.07 -0.21 -0.03 -0.13 0.39 0.06 0.05 -0.12 -0.05 15 16 0.00 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.49 -0.26 0.24 -0.25 0.10 -0.19 0.17 -0.08 0.09 19 1 0.38 -0.02 0.23 0.22 -0.09 0.24 0.14 -0.02 0.09 40 41 42 A A A Frequencies -- 1555.7492 1566.4903 1586.5482 Red. masses -- 1.7847 3.8846 2.0918 Frc consts -- 2.5451 5.6163 3.1022 IR Inten -- 12.0754 5.9379 2.1791 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 0.07 0.05 -0.12 0.12 -0.04 -0.06 0.02 -0.03 2 6 -0.05 -0.05 -0.04 -0.02 -0.10 -0.03 0.14 -0.11 0.04 3 6 -0.02 0.06 0.00 -0.02 0.11 0.01 0.02 -0.04 0.01 4 6 0.04 -0.11 0.00 0.02 -0.23 -0.03 -0.06 0.08 -0.01 5 6 0.01 0.05 0.01 0.18 0.23 0.13 0.04 -0.01 0.02 6 6 -0.03 -0.02 -0.02 -0.09 -0.13 -0.06 -0.02 0.00 -0.01 7 6 -0.12 -0.06 -0.08 0.12 0.01 0.06 0.03 0.00 0.01 8 6 0.00 0.03 0.00 0.02 0.01 0.01 -0.15 0.15 -0.04 9 1 0.01 0.07 0.01 -0.02 0.12 0.01 0.03 -0.05 0.00 10 1 -0.05 0.20 0.01 -0.12 0.21 -0.02 0.02 -0.17 -0.03 11 1 -0.04 -0.01 -0.03 -0.29 -0.36 -0.20 -0.03 -0.11 -0.03 12 1 0.04 -0.04 0.01 -0.08 -0.15 -0.06 0.01 -0.02 0.00 13 1 0.20 0.56 0.24 -0.08 -0.32 -0.09 0.02 0.01 0.04 14 1 0.07 -0.29 -0.02 0.00 0.03 0.02 0.04 -0.63 -0.14 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.13 -0.03 0.10 -0.09 0.04 -0.05 0.53 -0.11 0.37 19 1 0.39 -0.20 0.39 -0.36 0.14 -0.30 -0.03 0.02 -0.01 43 44 45 A A A Frequencies -- 1680.5974 3160.3775 3187.2410 Red. masses -- 5.2724 1.0569 1.0681 Frc consts -- 8.7738 6.2195 6.3930 IR Inten -- 10.5512 0.6194 0.5882 Atom AN X Y Z X Y Z X Y Z 1 6 0.14 -0.04 0.07 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.14 0.06 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.26 -0.16 0.10 0.00 0.00 0.00 0.00 0.03 0.01 4 6 -0.20 0.19 -0.07 0.00 0.00 0.00 -0.02 -0.01 -0.01 5 6 0.21 0.05 0.12 0.00 0.00 0.00 0.01 -0.01 0.00 6 6 -0.26 0.01 -0.13 0.00 0.00 0.00 0.00 0.01 0.00 7 6 -0.04 -0.01 -0.03 0.04 0.03 0.04 0.00 0.00 0.00 8 6 0.04 -0.04 0.01 0.00 0.00 0.00 0.02 -0.05 0.00 9 1 -0.35 -0.02 -0.18 0.00 0.00 0.00 -0.06 -0.41 -0.11 10 1 -0.04 -0.38 -0.09 0.00 0.00 0.00 0.24 0.07 0.14 11 1 -0.09 -0.35 -0.09 0.01 -0.01 0.00 -0.14 0.14 -0.05 12 1 0.29 -0.17 0.12 0.01 0.04 0.01 -0.02 -0.13 -0.03 13 1 -0.03 0.06 0.02 -0.33 0.41 -0.43 -0.01 0.02 -0.02 14 1 0.03 0.08 0.01 0.02 0.00 0.02 -0.32 -0.05 -0.30 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.10 0.00 -0.06 0.00 -0.03 -0.01 0.08 0.62 0.29 19 1 0.07 -0.04 0.05 -0.13 -0.71 -0.06 -0.01 -0.03 0.00 46 47 48 A A A Frequencies -- 3189.7514 3194.9836 3206.1246 Red. masses -- 1.0784 1.0867 1.0945 Frc consts -- 6.4643 6.5357 6.6286 IR Inten -- 0.8241 1.6827 23.2284 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 0.01 0.03 0.01 -0.01 -0.05 -0.01 0.00 -0.04 -0.01 4 6 -0.03 -0.01 -0.02 0.02 0.01 0.01 -0.04 -0.01 -0.02 5 6 0.03 -0.03 0.01 0.02 -0.02 0.01 0.03 -0.03 0.01 6 6 0.01 0.03 0.01 0.01 0.05 0.01 -0.01 -0.05 -0.01 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 -0.02 0.03 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 9 1 -0.06 -0.35 -0.09 0.09 0.58 0.16 0.07 0.43 0.12 10 1 0.36 0.11 0.20 -0.21 -0.07 -0.12 0.42 0.12 0.24 11 1 -0.32 0.32 -0.11 -0.27 0.28 -0.10 -0.32 0.31 -0.11 12 1 -0.07 -0.40 -0.10 -0.10 -0.58 -0.14 0.09 0.54 0.13 13 1 -0.01 0.01 -0.01 -0.02 0.02 -0.02 0.02 -0.02 0.02 14 1 0.21 0.03 0.20 -0.08 -0.01 -0.08 -0.02 0.00 -0.02 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.05 -0.41 -0.19 0.02 0.16 0.07 0.00 0.03 0.01 19 1 0.00 0.00 0.00 -0.01 -0.02 0.00 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 3216.2992 3237.8985 3278.5229 Red. masses -- 1.0977 1.1154 1.1141 Frc consts -- 6.6901 6.8901 7.0556 IR Inten -- 20.6256 1.6724 2.0522 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 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.05 -0.01 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.04 0.04 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.01 0.03 0.01 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 -0.02 0.09 -0.03 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 -0.05 -0.07 9 1 0.04 0.30 0.08 0.00 0.00 0.00 0.00 0.01 0.00 10 1 0.54 0.16 0.31 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.41 -0.42 0.14 0.01 -0.01 0.00 0.00 0.00 0.00 12 1 -0.06 -0.32 -0.08 0.00 -0.03 -0.01 0.00 0.00 0.00 13 1 -0.01 0.01 -0.01 0.36 -0.42 0.47 0.01 -0.01 0.01 14 1 -0.01 0.00 -0.01 -0.01 0.00 -0.01 0.62 0.08 0.57 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.02 0.01 0.00 -0.02 0.00 0.05 0.48 0.21 19 1 0.00 0.00 0.00 -0.13 -0.66 -0.07 0.00 -0.01 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 16 and mass 31.97207 Atom 16 has atomic number 8 and mass 15.99491 Atom 17 has atomic number 8 and mass 15.99491 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 920.003132805.800403024.35799 X 0.99982 -0.00528 0.01848 Y 0.00439 0.99884 0.04799 Z -0.01872 -0.04790 0.99868 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09415 0.03087 0.02864 Rotational constants (GHZ): 1.96167 0.64322 0.59674 1 imaginary frequencies ignored. Zero-point vibrational energy 372972.6 (Joules/Mol) 89.14259 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 73.41 87.66 138.27 236.50 285.16 (Kelvin) 426.58 510.80 554.09 614.44 675.39 721.20 726.52 757.76 859.48 1011.35 1088.61 1100.51 1103.96 1209.21 1256.86 1266.72 1339.49 1391.58 1413.83 1419.49 1432.98 1439.51 1520.50 1585.29 1705.27 1729.04 1850.11 1855.59 1887.79 1967.91 2053.86 2125.13 2166.68 2238.37 2253.83 2282.69 2418.00 4547.07 4585.72 4589.34 4596.86 4612.89 4627.53 4658.61 4717.06 Zero-point correction= 0.142058 (Hartree/Particle) Thermal correction to Energy= 0.151876 Thermal correction to Enthalpy= 0.152820 Thermal correction to Gibbs Free Energy= 0.105705 Sum of electronic and zero-point Energies= -858.049039 Sum of electronic and thermal Energies= -858.039221 Sum of electronic and thermal Enthalpies= -858.038277 Sum of electronic and thermal Free Energies= -858.085392 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 95.304 36.871 99.162 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 30.435 Vibrational 93.526 30.910 27.461 Vibration 1 0.595 1.977 4.777 Vibration 2 0.597 1.973 4.427 Vibration 3 0.603 1.952 3.532 Vibration 4 0.623 1.886 2.499 Vibration 5 0.637 1.842 2.150 Vibration 6 0.690 1.680 1.437 Vibration 7 0.731 1.565 1.144 Vibration 8 0.754 1.502 1.019 Vibration 9 0.789 1.411 0.868 Vibration 10 0.827 1.318 0.739 Vibration 11 0.857 1.247 0.655 Vibration 12 0.860 1.239 0.646 Vibration 13 0.882 1.191 0.595 Vibration 14 0.955 1.037 0.454 Q Log10(Q) Ln(Q) Total Bot 0.239391D-48 -48.620893 -111.953743 Total V=0 0.526023D+17 16.721005 38.501536 Vib (Bot) 0.279580D-62 -62.553493 -144.034741 Vib (Bot) 1 0.405141D+01 0.607607 1.399066 Vib (Bot) 2 0.338884D+01 0.530051 1.220487 Vib (Bot) 3 0.213712D+01 0.329828 0.759457 Vib (Bot) 4 0.122822D+01 0.089278 0.205569 Vib (Bot) 5 0.100675D+01 0.002924 0.006732 Vib (Bot) 6 0.642689D+00 -0.191999 -0.442094 Vib (Bot) 7 0.517979D+00 -0.285688 -0.657820 Vib (Bot) 8 0.467806D+00 -0.329934 -0.759702 Vib (Bot) 9 0.408930D+00 -0.388351 -0.894210 Vib (Bot) 10 0.359499D+00 -0.444302 -1.023044 Vib (Bot) 11 0.327516D+00 -0.484768 -1.116218 Vib (Bot) 12 0.324045D+00 -0.489395 -1.126874 Vib (Bot) 13 0.304600D+00 -0.516270 -1.188756 Vib (Bot) 14 0.250637D+00 -0.600955 -1.383751 Vib (V=0) 0.614334D+03 2.788404 6.420538 Vib (V=0) 1 0.458215D+01 0.661069 1.522169 Vib (V=0) 2 0.392552D+01 0.593898 1.367500 Vib (V=0) 3 0.269483D+01 0.430531 0.991334 Vib (V=0) 4 0.182610D+01 0.261524 0.602181 Vib (V=0) 5 0.162408D+01 0.210607 0.484941 Vib (V=0) 6 0.131428D+01 0.118687 0.273288 Vib (V=0) 7 0.121993D+01 0.086336 0.198795 Vib (V=0) 8 0.118472D+01 0.073616 0.169507 Vib (V=0) 9 0.114593D+01 0.059158 0.136216 Vib (V=0) 10 0.111582D+01 0.047596 0.109593 Vib (V=0) 11 0.109772D+01 0.040491 0.093233 Vib (V=0) 12 0.109582D+01 0.039740 0.091506 Vib (V=0) 13 0.108548D+01 0.035620 0.082018 Vib (V=0) 14 0.105930D+01 0.025020 0.057610 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.100020D+07 6.000086 13.815709 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000003841 -0.000003139 -0.000009360 2 6 -0.000008147 0.000004049 -0.000005803 3 6 0.000005091 0.000002437 0.000003893 4 6 -0.000002394 0.000005112 -0.000000384 5 6 -0.000001615 -0.000006438 0.000000659 6 6 0.000006191 -0.000002976 0.000005185 7 6 0.000000448 0.000003567 0.000004929 8 6 0.000010264 -0.000005151 0.000004539 9 1 0.000000289 -0.000000097 -0.000000026 10 1 0.000000349 -0.000000553 0.000000214 11 1 0.000000172 -0.000000246 -0.000000229 12 1 0.000000021 -0.000000307 -0.000001159 13 1 -0.000001471 0.000000206 -0.000000460 14 1 -0.000000587 0.000002303 0.000004504 15 16 0.000004598 0.000006085 -0.000011293 16 8 -0.000020185 -0.000002931 -0.000007769 17 8 0.000008934 -0.000002029 0.000014275 18 1 -0.000004578 -0.000000049 -0.000001179 19 1 -0.000001222 0.000000156 -0.000000533 ------------------------------------------------------------------- Cartesian Forces: Max 0.000020185 RMS 0.000005332 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000021657 RMS 0.000003120 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 --- -0.01218 0.00276 0.00393 0.00882 0.01151 Eigenvalues --- 0.01353 0.01455 0.01583 0.01727 0.01995 Eigenvalues --- 0.02053 0.02113 0.02281 0.02429 0.02653 Eigenvalues --- 0.02738 0.02767 0.03405 0.03556 0.04425 Eigenvalues --- 0.04782 0.08692 0.09608 0.11212 0.11401 Eigenvalues --- 0.11836 0.12529 0.12649 0.13362 0.14725 Eigenvalues --- 0.18740 0.19110 0.19728 0.26141 0.30738 Eigenvalues --- 0.31514 0.33362 0.34698 0.36100 0.36152 Eigenvalues --- 0.36241 0.36270 0.36362 0.36573 0.39121 Eigenvalues --- 0.41866 0.44780 0.50685 0.52527 0.57394 Eigenvalues --- 0.57700 Eigenvectors required to have negative eigenvalues: R14 R17 D9 D19 D12 1 0.53473 0.51826 -0.29916 0.26096 -0.23749 D22 R19 R20 A29 D47 1 0.22066 0.16928 0.15576 -0.10116 0.09931 Angle between quadratic step and forces= 66.02 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00003551 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75612 0.00000 0.00000 0.00002 0.00002 2.75613 R2 2.69795 0.00001 0.00000 0.00002 0.00002 2.69797 R3 2.65752 0.00000 0.00000 0.00001 0.00001 2.65752 R4 2.72212 0.00000 0.00000 0.00002 0.00002 2.72214 R5 2.61697 0.00000 0.00000 -0.00002 -0.00002 2.61695 R6 2.57978 0.00000 0.00000 -0.00001 -0.00001 2.57977 R7 2.05343 0.00000 0.00000 0.00000 0.00000 2.05343 R8 2.69699 0.00001 0.00000 0.00002 0.00002 2.69701 R9 2.05247 0.00000 0.00000 0.00000 0.00000 2.05247 R10 2.58933 0.00000 0.00000 -0.00001 -0.00001 2.58933 R11 2.05289 0.00000 0.00000 0.00000 0.00000 2.05289 R12 2.05299 0.00000 0.00000 0.00000 0.00000 2.05299 R13 2.05200 0.00000 0.00000 0.00000 0.00000 2.05200 R14 4.37142 0.00000 0.00000 -0.00003 -0.00003 4.37139 R15 2.05602 0.00000 0.00000 0.00000 0.00000 2.05602 R16 2.04471 0.00000 0.00000 -0.00001 -0.00001 2.04470 R17 5.24238 0.00000 0.00000 -0.00001 -0.00001 5.24237 R18 2.05322 0.00000 0.00000 0.00000 0.00000 2.05322 R19 4.74546 0.00000 0.00000 0.00000 0.00000 4.74546 R20 4.99890 0.00000 0.00000 -0.00016 -0.00016 4.99875 R21 2.79022 0.00002 0.00000 0.00004 0.00004 2.79026 R22 2.78594 0.00002 0.00000 0.00003 0.00003 2.78597 A1 2.06166 0.00000 0.00000 0.00000 0.00000 2.06166 A2 2.09275 0.00000 0.00000 -0.00002 -0.00002 2.09273 A3 2.11316 0.00000 0.00000 0.00001 0.00001 2.11317 A4 2.06357 0.00000 0.00000 0.00000 0.00000 2.06357 A5 2.11168 0.00000 0.00000 0.00000 0.00000 2.11168 A6 2.09978 0.00000 0.00000 0.00000 0.00000 2.09978 A7 2.11671 0.00000 0.00000 0.00000 0.00000 2.11671 A8 2.06083 0.00000 0.00000 0.00000 0.00000 2.06082 A9 2.10545 0.00000 0.00000 0.00001 0.00001 2.10545 A10 2.09810 0.00000 0.00000 0.00001 0.00001 2.09811 A11 2.09950 0.00000 0.00000 0.00000 0.00000 2.09950 A12 2.08547 0.00000 0.00000 -0.00001 -0.00001 2.08546 A13 2.10614 0.00000 0.00000 0.00000 0.00000 2.10615 A14 2.08333 0.00000 0.00000 -0.00001 -0.00001 2.08332 A15 2.09367 0.00000 0.00000 0.00001 0.00001 2.09368 A16 2.11813 0.00000 0.00000 0.00000 0.00000 2.11812 A17 2.06372 0.00000 0.00000 0.00000 0.00000 2.06371 A18 2.10101 0.00000 0.00000 0.00001 0.00001 2.10102 A19 2.11136 0.00000 0.00000 0.00000 0.00000 2.11135 A20 1.72114 0.00000 0.00000 0.00005 0.00005 1.72119 A21 2.06971 0.00000 0.00000 0.00000 0.00000 2.06972 A22 1.98916 0.00000 0.00000 -0.00002 -0.00002 1.98914 A23 1.90963 0.00000 0.00000 -0.00004 -0.00004 1.90959 A24 2.15307 0.00000 0.00000 0.00001 0.00001 2.15308 A25 1.54192 0.00000 0.00000 0.00004 0.00004 1.54196 A26 2.09163 0.00000 0.00000 0.00005 0.00005 2.09168 A27 2.01460 0.00000 0.00000 -0.00004 -0.00004 2.01456 A28 2.13738 0.00000 0.00000 -0.00004 -0.00004 2.13734 A29 1.18808 0.00000 0.00000 -0.00001 -0.00001 1.18807 A30 1.12945 0.00000 0.00000 0.00001 0.00001 1.12945 A31 1.86927 0.00000 0.00000 0.00005 0.00005 1.86932 A32 1.91717 0.00000 0.00000 -0.00008 -0.00008 1.91710 A33 1.08772 0.00000 0.00000 0.00000 0.00000 1.08772 A34 2.11327 0.00000 0.00000 0.00007 0.00007 2.11334 A35 2.05991 0.00000 0.00000 -0.00008 -0.00008 2.05983 A36 0.85902 0.00000 0.00000 0.00001 0.00001 0.85903 A37 1.54850 0.00000 0.00000 0.00006 0.00006 1.54856 A38 2.36202 0.00000 0.00000 -0.00007 -0.00007 2.36195 A39 1.73568 0.00000 0.00000 0.00007 0.00007 1.73574 A40 2.45888 0.00000 0.00000 -0.00008 -0.00008 2.45880 A41 2.06325 0.00000 0.00000 0.00002 0.00002 2.06327 D1 0.02694 0.00000 0.00000 0.00003 0.00003 0.02697 D2 -2.97819 0.00000 0.00000 0.00006 0.00006 -2.97813 D3 2.98169 0.00000 0.00000 -0.00005 -0.00005 2.98164 D4 -0.02344 0.00000 0.00000 -0.00001 -0.00001 -0.02346 D5 -0.06384 0.00000 0.00000 -0.00001 -0.00001 -0.06385 D6 3.10530 0.00000 0.00000 0.00000 0.00000 3.10530 D7 -3.01630 0.00000 0.00000 0.00007 0.00007 -3.01623 D8 0.15284 0.00000 0.00000 0.00008 0.00008 0.15292 D9 0.70751 0.00000 0.00000 0.00008 0.00008 0.70758 D10 -0.90158 0.00000 0.00000 0.00003 0.00003 -0.90155 D11 -2.95646 0.00000 0.00000 0.00004 0.00004 -2.95642 D12 -2.62655 0.00000 0.00000 0.00000 0.00000 -2.62655 D13 2.04755 0.00000 0.00000 -0.00005 -0.00005 2.04750 D14 -0.00733 0.00000 0.00000 -0.00004 -0.00004 -0.00737 D15 0.02613 0.00000 0.00000 -0.00003 -0.00003 0.02610 D16 -3.13699 0.00000 0.00000 -0.00003 -0.00003 -3.13702 D17 3.03223 0.00000 0.00000 -0.00007 -0.00007 3.03216 D18 -0.13089 0.00000 0.00000 -0.00007 -0.00007 -0.13095 D19 -0.43985 0.00000 0.00000 0.00005 0.00005 -0.43980 D20 0.72822 0.00000 0.00000 -0.00002 -0.00002 0.72820 D21 2.94563 0.00000 0.00000 -0.00002 -0.00002 2.94561 D22 2.84102 0.00000 0.00000 0.00008 0.00008 2.84110 D23 -2.27410 0.00000 0.00000 0.00002 0.00002 -2.27408 D24 -0.05668 0.00000 0.00000 0.00001 0.00001 -0.05667 D25 -0.04406 0.00000 0.00000 0.00001 0.00001 -0.04405 D26 3.11402 0.00000 0.00000 0.00000 0.00000 3.11403 D27 3.11960 0.00000 0.00000 0.00001 0.00001 3.11961 D28 -0.00550 0.00000 0.00000 0.00000 0.00000 -0.00549 D29 0.00724 0.00000 0.00000 0.00001 0.00001 0.00725 D30 -3.12475 0.00000 0.00000 0.00000 0.00000 -3.12475 D31 3.13247 0.00000 0.00000 0.00001 0.00001 3.13249 D32 0.00048 0.00000 0.00000 0.00001 0.00001 0.00048 D33 0.04791 0.00000 0.00000 -0.00001 -0.00001 0.04790 D34 -3.12182 0.00000 0.00000 -0.00002 -0.00002 -3.12183 D35 -3.10334 0.00000 0.00000 0.00000 0.00000 -3.10334 D36 0.01012 0.00000 0.00000 -0.00001 -0.00001 0.01011 D37 0.86445 0.00000 0.00000 -0.00002 -0.00002 0.86443 D38 1.29606 0.00000 0.00000 -0.00002 -0.00002 1.29604 D39 2.91145 0.00000 0.00000 0.00004 0.00004 2.91148 D40 -1.11042 0.00000 0.00000 0.00005 0.00005 -1.11037 D41 3.03750 0.00000 0.00000 -0.00001 -0.00001 3.03749 D42 -2.81408 0.00000 0.00000 0.00000 0.00000 -2.81408 D43 -1.19869 0.00000 0.00000 0.00005 0.00005 -1.19864 D44 1.06263 0.00000 0.00000 0.00006 0.00006 1.06269 D45 -0.86157 0.00000 0.00000 0.00003 0.00003 -0.86155 D46 -1.34224 0.00000 0.00000 0.00002 0.00002 -1.34222 D47 -2.56019 0.00000 0.00000 -0.00001 -0.00001 -2.56019 D48 0.91090 0.00000 0.00000 -0.00004 -0.00004 0.91086 D49 -3.04086 0.00000 0.00000 -0.00005 -0.00005 -3.04091 D50 2.76166 0.00000 0.00000 -0.00005 -0.00005 2.76160 D51 1.54371 0.00000 0.00000 -0.00008 -0.00008 1.54363 D52 -1.26839 0.00000 0.00000 -0.00012 -0.00012 -1.26851 Item Value Threshold Converged? Maximum Force 0.000022 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000177 0.001800 YES RMS Displacement 0.000036 0.001200 YES Predicted change in Energy=-2.829704D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4585 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4277 -DE/DX = 0.0 ! ! R3 R(1,7) 1.4063 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4405 -DE/DX = 0.0 ! ! R5 R(2,8) 1.3848 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3652 -DE/DX = 0.0 ! ! R7 R(3,9) 1.0866 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4272 -DE/DX = 0.0 ! ! R9 R(4,10) 1.0861 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3702 -DE/DX = 0.0 ! ! R11 R(5,11) 1.0863 -DE/DX = 0.0 ! ! R12 R(6,12) 1.0864 -DE/DX = 0.0 ! ! R13 R(7,13) 1.0859 -DE/DX = 0.0 ! ! R14 R(7,15) 2.3133 -DE/DX = 0.0 ! ! R15 R(7,19) 1.088 -DE/DX = 0.0 ! ! R16 R(8,14) 1.082 -DE/DX = 0.0 ! ! R17 R(8,15) 2.7741 -DE/DX = 0.0 ! ! R18 R(8,18) 1.0865 -DE/DX = 0.0 ! ! R19 R(13,15) 2.5112 -DE/DX = 0.0 ! ! R20 R(14,15) 2.6453 -DE/DX = 0.0 ! ! R21 R(15,16) 1.4765 -DE/DX = 0.0 ! ! R22 R(15,17) 1.4743 -DE/DX = 0.0 ! ! A1 A(2,1,6) 118.1245 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.9058 -DE/DX = 0.0 ! ! A3 A(6,1,7) 121.0754 -DE/DX = 0.0 ! ! A4 A(1,2,3) 118.2341 -DE/DX = 0.0 ! ! A5 A(1,2,8) 120.9903 -DE/DX = 0.0 ! ! A6 A(3,2,8) 120.3085 -DE/DX = 0.0 ! ! A7 A(2,3,4) 121.2786 -DE/DX = 0.0 ! ! A8 A(2,3,9) 118.0766 -DE/DX = 0.0 ! ! A9 A(4,3,9) 120.6332 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.2122 -DE/DX = 0.0 ! ! A11 A(3,4,10) 120.2925 -DE/DX = 0.0 ! ! A12 A(5,4,10) 119.4886 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.6732 -DE/DX = 0.0 ! ! A14 A(4,5,11) 119.3661 -DE/DX = 0.0 ! ! A15 A(6,5,11) 119.9585 -DE/DX = 0.0 ! ! A16 A(1,6,5) 121.3597 -DE/DX = 0.0 ! ! A17 A(1,6,12) 118.2422 -DE/DX = 0.0 ! ! A18 A(5,6,12) 120.3792 -DE/DX = 0.0 ! ! A19 A(1,7,13) 120.9718 -DE/DX = 0.0 ! ! A20 A(1,7,15) 98.6141 -DE/DX = 0.0 ! ! A21 A(1,7,19) 118.5859 -DE/DX = 0.0 ! ! A22 A(13,7,19) 113.9703 -DE/DX = 0.0 ! ! A23 A(15,7,19) 109.4137 -DE/DX = 0.0 ! ! A24 A(2,8,14) 123.3621 -DE/DX = 0.0 ! ! A25 A(2,8,15) 88.3455 -DE/DX = 0.0 ! ! A26 A(2,8,18) 119.8417 -DE/DX = 0.0 ! ! A27 A(14,8,18) 115.4281 -DE/DX = 0.0 ! ! A28 A(15,8,18) 122.4626 -DE/DX = 0.0 ! ! A29 A(7,15,8) 68.0718 -DE/DX = 0.0 ! ! A30 A(7,15,14) 64.7124 -DE/DX = 0.0 ! ! A31 A(7,15,16) 107.1013 -DE/DX = 0.0 ! ! A32 A(7,15,17) 109.846 -DE/DX = 0.0 ! ! A33 A(8,15,13) 62.3218 -DE/DX = 0.0 ! ! A34 A(8,15,16) 121.0814 -DE/DX = 0.0 ! ! A35 A(8,15,17) 118.0242 -DE/DX = 0.0 ! ! A36 A(13,15,14) 49.2181 -DE/DX = 0.0 ! ! A37 A(13,15,16) 88.7227 -DE/DX = 0.0 ! ! A38 A(13,15,17) 135.3341 -DE/DX = 0.0 ! ! A39 A(14,15,16) 99.447 -DE/DX = 0.0 ! ! A40 A(14,15,17) 140.8833 -DE/DX = 0.0 ! ! A41 A(16,15,17) 118.2155 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 1.5436 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -170.6378 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 170.8382 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) -1.3432 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -3.6576 -DE/DX = 0.0 ! ! D6 D(2,1,6,12) 177.9207 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) -172.8212 -DE/DX = 0.0 ! ! D8 D(7,1,6,12) 8.7571 -DE/DX = 0.0 ! ! D9 D(2,1,7,13) 40.5371 -DE/DX = 0.0 ! ! D10 D(2,1,7,15) -51.6568 -DE/DX = 0.0 ! ! D11 D(2,1,7,19) -169.3925 -DE/DX = 0.0 ! ! D12 D(6,1,7,13) -150.4902 -DE/DX = 0.0 ! ! D13 D(6,1,7,15) 117.316 -DE/DX = 0.0 ! ! D14 D(6,1,7,19) -0.4197 -DE/DX = 0.0 ! ! D15 D(1,2,3,4) 1.4973 -DE/DX = 0.0 ! ! D16 D(1,2,3,9) -179.736 -DE/DX = 0.0 ! ! D17 D(8,2,3,4) 173.734 -DE/DX = 0.0 ! ! D18 D(8,2,3,9) -7.4994 -DE/DX = 0.0 ! ! D19 D(1,2,8,14) -25.2016 -DE/DX = 0.0 ! ! D20 D(1,2,8,15) 41.724 -DE/DX = 0.0 ! ! D21 D(1,2,8,18) 168.7723 -DE/DX = 0.0 ! ! D22 D(3,2,8,14) 162.7784 -DE/DX = 0.0 ! ! D23 D(3,2,8,15) -130.2961 -DE/DX = 0.0 ! ! D24 D(3,2,8,18) -3.2477 -DE/DX = 0.0 ! ! D25 D(2,3,4,5) -2.5247 -DE/DX = 0.0 ! ! D26 D(2,3,4,10) 178.4204 -DE/DX = 0.0 ! ! D27 D(9,3,4,5) 178.74 -DE/DX = 0.0 ! ! D28 D(9,3,4,10) -0.315 -DE/DX = 0.0 ! ! D29 D(3,4,5,6) 0.415 -DE/DX = 0.0 ! ! D30 D(3,4,5,11) -179.0351 -DE/DX = 0.0 ! ! D31 D(10,4,5,6) 179.4775 -DE/DX = 0.0 ! ! D32 D(10,4,5,11) 0.0274 -DE/DX = 0.0 ! ! D33 D(4,5,6,1) 2.7448 -DE/DX = 0.0 ! ! D34 D(4,5,6,12) -178.867 -DE/DX = 0.0 ! ! D35 D(11,5,6,1) -177.8083 -DE/DX = 0.0 ! ! D36 D(11,5,6,12) 0.5799 -DE/DX = 0.0 ! ! D37 D(1,7,15,8) 49.5295 -DE/DX = 0.0 ! ! D38 D(1,7,15,14) 74.2588 -DE/DX = 0.0 ! ! D39 D(1,7,15,16) 166.8137 -DE/DX = 0.0 ! ! D40 D(1,7,15,17) -63.6223 -DE/DX = 0.0 ! ! D41 D(19,7,15,8) 174.0358 -DE/DX = 0.0 ! ! D42 D(19,7,15,14) -161.2349 -DE/DX = 0.0 ! ! D43 D(19,7,15,16) -68.68 -DE/DX = 0.0 ! ! D44 D(19,7,15,17) 60.884 -DE/DX = 0.0 ! ! D45 D(2,8,15,7) -49.3646 -DE/DX = 0.0 ! ! D46 D(2,8,15,13) -76.9046 -DE/DX = 0.0 ! ! D47 D(2,8,15,16) -146.6878 -DE/DX = 0.0 ! ! D48 D(2,8,15,17) 52.1907 -DE/DX = 0.0 ! ! D49 D(18,8,15,7) -174.2287 -DE/DX = 0.0 ! ! D50 D(18,8,15,13) 158.2313 -DE/DX = 0.0 ! ! D51 D(18,8,15,16) 88.4481 -DE/DX = 0.0 ! ! 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File lengths (MBytes): RWF= 87 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Wed Jan 24 16:36:12 2018.