Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 13084. 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 16-Nov-2016 ****************************************** %chk=H:\Trans_states_complab\tut_ex3_xyl_chel\extra_endo_reactants_B3LYPmin.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=noeigen freq b3lyp/6-31g(d) geom=connectivity integral=grid=ultr afine ---------------------------------------------------------------------- 1/11=1,14=-1,18=20,19=15,26=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=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/11=1,14=-1,18=20,19=15,26=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; 1/11=1,14=-1,18=20,19=15,26=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 S -1.77805 0.35565 -1.25751 O -2.79946 0.65677 -0.33743 O -1.29869 -0.772 -1.948 C -0.27892 -0.39026 2.02978 C 0.25896 0.78658 1.65577 C 1.34358 0.87273 0.66246 C 1.8605 -0.40839 0.11073 C 1.20123 -1.64818 0.55768 C 0.19956 -1.64338 1.45783 H -1.08432 -0.44925 2.76161 H -0.08937 1.72992 2.07729 H 1.56642 -2.57659 0.11673 H -0.28483 -2.56127 1.78748 C 1.81908 2.07126 0.28477 H 2.60973 2.20117 -0.43931 H 1.45387 3.00677 0.681 C 2.88462 -0.46503 -0.75697 H 3.26396 -1.38982 -1.1668 H 3.41359 0.40432 -1.11891 Add virtual bond connecting atoms C4 and S1 Dist= 6.97D+00. Add virtual bond connecting atoms C4 and O2 Dist= 6.83D+00. Add virtual bond connecting atoms C5 and S1 Dist= 6.77D+00. Add virtual bond connecting atoms C5 and O2 Dist= 6.90D+00. Add virtual bond connecting atoms C6 and S1 Dist= 6.99D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4073 estimate D2E/DX2 ! ! R2 R(1,3) 1.4065 estimate D2E/DX2 ! ! R3 R(1,4) 3.6892 estimate D2E/DX2 ! ! R4 R(1,5) 3.5808 estimate D2E/DX2 ! ! R5 R(1,6) 3.7011 estimate D2E/DX2 ! ! R6 R(2,4) 3.6129 estimate D2E/DX2 ! ! R7 R(2,5) 3.6529 estimate D2E/DX2 ! ! R8 R(4,5) 1.3469 estimate D2E/DX2 ! ! R9 R(4,9) 1.4582 estimate D2E/DX2 ! ! R10 R(4,10) 1.0898 estimate D2E/DX2 ! ! R11 R(5,6) 1.4733 estimate D2E/DX2 ! ! R12 R(5,11) 1.0904 estimate D2E/DX2 ! ! R13 R(6,7) 1.4876 estimate D2E/DX2 ! ! R14 R(6,14) 1.3436 estimate D2E/DX2 ! ! R15 R(7,8) 1.4736 estimate D2E/DX2 ! ! R16 R(7,17) 1.3435 estimate D2E/DX2 ! ! R17 R(8,9) 1.3467 estimate D2E/DX2 ! ! R18 R(8,12) 1.0908 estimate D2E/DX2 ! ! R19 R(9,13) 1.089 estimate D2E/DX2 ! ! R20 R(14,15) 1.08 estimate D2E/DX2 ! ! R21 R(14,16) 1.0796 estimate D2E/DX2 ! ! R22 R(17,18) 1.0803 estimate D2E/DX2 ! ! R23 R(17,19) 1.0801 estimate D2E/DX2 ! ! A1 A(2,1,3) 137.7223 estimate D2E/DX2 ! ! A2 A(2,1,6) 104.0696 estimate D2E/DX2 ! ! A3 A(3,1,4) 97.8657 estimate D2E/DX2 ! ! A4 A(3,1,5) 107.5787 estimate D2E/DX2 ! ! A5 A(3,1,6) 94.544 estimate D2E/DX2 ! ! A6 A(4,1,6) 39.0378 estimate D2E/DX2 ! ! A7 A(1,4,9) 87.5694 estimate D2E/DX2 ! ! A8 A(1,4,10) 107.9985 estimate D2E/DX2 ! ! A9 A(2,4,9) 102.7661 estimate D2E/DX2 ! ! A10 A(2,4,10) 86.5652 estimate D2E/DX2 ! ! A11 A(5,4,9) 120.7233 estimate D2E/DX2 ! ! A12 A(5,4,10) 121.9303 estimate D2E/DX2 ! ! A13 A(9,4,10) 117.3459 estimate D2E/DX2 ! ! A14 A(1,5,11) 103.7036 estimate D2E/DX2 ! ! A15 A(2,5,6) 104.5121 estimate D2E/DX2 ! ! A16 A(2,5,11) 88.5221 estimate D2E/DX2 ! ! A17 A(4,5,6) 122.1622 estimate D2E/DX2 ! ! A18 A(4,5,11) 121.3986 estimate D2E/DX2 ! ! A19 A(6,5,11) 116.4392 estimate D2E/DX2 ! ! A20 A(1,6,7) 88.8748 estimate D2E/DX2 ! ! A21 A(1,6,14) 106.0989 estimate D2E/DX2 ! ! A22 A(5,6,7) 117.0992 estimate D2E/DX2 ! ! A23 A(5,6,14) 120.148 estimate D2E/DX2 ! ! A24 A(7,6,14) 122.7515 estimate D2E/DX2 ! ! A25 A(6,7,8) 117.1684 estimate D2E/DX2 ! ! A26 A(6,7,17) 122.7342 estimate D2E/DX2 ! ! A27 A(8,7,17) 120.0973 estimate D2E/DX2 ! ! A28 A(7,8,9) 122.1744 estimate D2E/DX2 ! ! A29 A(7,8,12) 116.3405 estimate D2E/DX2 ! ! A30 A(9,8,12) 121.4848 estimate D2E/DX2 ! ! A31 A(4,9,8) 120.6165 estimate D2E/DX2 ! ! A32 A(4,9,13) 117.3656 estimate D2E/DX2 ! ! A33 A(8,9,13) 122.0179 estimate D2E/DX2 ! ! A34 A(6,14,15) 123.7022 estimate D2E/DX2 ! ! A35 A(6,14,16) 123.3735 estimate D2E/DX2 ! ! A36 A(15,14,16) 112.9227 estimate D2E/DX2 ! ! A37 A(7,17,18) 123.2823 estimate D2E/DX2 ! ! A38 A(7,17,19) 123.7678 estimate D2E/DX2 ! ! A39 A(18,17,19) 112.9499 estimate D2E/DX2 ! ! D1 D(3,1,4,9) -3.7466 estimate D2E/DX2 ! ! D2 D(3,1,4,10) -121.7576 estimate D2E/DX2 ! ! D3 D(6,1,4,9) -91.2597 estimate D2E/DX2 ! ! D4 D(6,1,4,10) 150.7293 estimate D2E/DX2 ! ! D5 D(3,1,5,11) 173.8121 estimate D2E/DX2 ! ! D6 D(2,1,6,7) 134.8315 estimate D2E/DX2 ! ! D7 D(2,1,6,14) -101.2842 estimate D2E/DX2 ! ! D8 D(3,1,6,7) -6.8983 estimate D2E/DX2 ! ! D9 D(3,1,6,14) 116.9861 estimate D2E/DX2 ! ! D10 D(4,1,6,7) 89.9914 estimate D2E/DX2 ! ! D11 D(4,1,6,14) -146.1243 estimate D2E/DX2 ! ! D12 D(1,2,4,5) 71.7441 estimate D2E/DX2 ! ! D13 D(9,4,5,6) 0.0418 estimate D2E/DX2 ! ! D14 D(9,4,5,11) -179.9139 estimate D2E/DX2 ! ! D15 D(10,4,5,6) -179.7146 estimate D2E/DX2 ! ! D16 D(10,4,5,11) 0.3298 estimate D2E/DX2 ! ! D17 D(1,4,9,8) 71.6258 estimate D2E/DX2 ! ! D18 D(1,4,9,13) -108.3206 estimate D2E/DX2 ! ! D19 D(2,4,9,8) 87.9137 estimate D2E/DX2 ! ! D20 D(2,4,9,13) -92.0327 estimate D2E/DX2 ! ! D21 D(5,4,9,8) 0.8985 estimate D2E/DX2 ! ! D22 D(5,4,9,13) -179.0479 estimate D2E/DX2 ! ! D23 D(10,4,9,8) -179.3343 estimate D2E/DX2 ! ! D24 D(10,4,9,13) 0.7194 estimate D2E/DX2 ! ! D25 D(2,5,6,7) -86.2617 estimate D2E/DX2 ! ! D26 D(2,5,6,14) 93.3401 estimate D2E/DX2 ! ! D27 D(4,5,6,7) -1.8986 estimate D2E/DX2 ! ! D28 D(4,5,6,14) 177.7032 estimate D2E/DX2 ! ! D29 D(11,5,6,7) 178.0592 estimate D2E/DX2 ! ! D30 D(11,5,6,14) -2.339 estimate D2E/DX2 ! ! D31 D(1,6,7,8) -68.3213 estimate D2E/DX2 ! ! D32 D(1,6,7,17) 111.8219 estimate D2E/DX2 ! ! D33 D(5,6,7,8) 2.7791 estimate D2E/DX2 ! ! D34 D(5,6,7,17) -177.0776 estimate D2E/DX2 ! ! D35 D(14,6,7,8) -176.8115 estimate D2E/DX2 ! ! D36 D(14,6,7,17) 3.3318 estimate D2E/DX2 ! ! D37 D(1,6,14,15) -99.5506 estimate D2E/DX2 ! ! D38 D(1,6,14,16) 80.9358 estimate D2E/DX2 ! ! D39 D(5,6,14,15) -179.8437 estimate D2E/DX2 ! ! D40 D(5,6,14,16) 0.6427 estimate D2E/DX2 ! ! D41 D(7,6,14,15) -0.2652 estimate D2E/DX2 ! ! D42 D(7,6,14,16) -179.7788 estimate D2E/DX2 ! ! D43 D(6,7,8,9) -2.0061 estimate D2E/DX2 ! ! D44 D(6,7,8,12) 177.8086 estimate D2E/DX2 ! ! D45 D(17,7,8,9) 177.8546 estimate D2E/DX2 ! ! D46 D(17,7,8,12) -2.3307 estimate D2E/DX2 ! ! D47 D(6,7,17,18) -179.6931 estimate D2E/DX2 ! ! D48 D(6,7,17,19) 0.2241 estimate D2E/DX2 ! ! D49 D(8,7,17,18) 0.4542 estimate D2E/DX2 ! ! D50 D(8,7,17,19) -179.6286 estimate D2E/DX2 ! ! D51 D(7,8,9,4) 0.1519 estimate D2E/DX2 ! ! D52 D(7,8,9,13) -179.9043 estimate D2E/DX2 ! ! D53 D(12,8,9,4) -179.6533 estimate D2E/DX2 ! ! D54 D(12,8,9,13) 0.2905 estimate D2E/DX2 ! -------------------------------------------------------------------------------- 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. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.778051 0.355649 -1.257512 2 8 0 -2.799457 0.656770 -0.337426 3 8 0 -1.298688 -0.771999 -1.947997 4 6 0 -0.278919 -0.390256 2.029783 5 6 0 0.258964 0.786581 1.655765 6 6 0 1.343582 0.872730 0.662459 7 6 0 1.860504 -0.408390 0.110725 8 6 0 1.201226 -1.648177 0.557675 9 6 0 0.199564 -1.643377 1.457833 10 1 0 -1.084319 -0.449246 2.761606 11 1 0 -0.089372 1.729923 2.077286 12 1 0 1.566424 -2.576586 0.116728 13 1 0 -0.284825 -2.561274 1.787481 14 6 0 1.819081 2.071260 0.284774 15 1 0 2.609733 2.201171 -0.439305 16 1 0 1.453874 3.006771 0.680997 17 6 0 2.884624 -0.465027 -0.756966 18 1 0 3.263962 -1.389824 -1.166796 19 1 0 3.413586 0.404320 -1.118908 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.407303 0.000000 3 O 1.406467 2.624429 0.000000 4 C 3.689184 3.612901 4.124123 0.000000 5 C 3.580826 3.652889 4.224044 1.346905 0.000000 6 C 3.701115 4.267456 4.062167 2.469255 1.473253 7 C 3.961680 4.801108 3.788277 2.874064 2.525873 8 C 4.023222 4.703132 3.646320 2.437272 2.832262 9 C 3.908985 4.184227 3.821484 1.458213 2.438729 10 H 4.157214 3.710656 4.725514 1.089823 2.134142 11 H 3.982605 3.785109 4.891315 2.129165 1.090372 12 H 4.655325 5.451767 3.965916 3.441672 3.922879 13 H 4.473270 4.603739 4.264179 2.184506 3.394288 14 C 4.273327 4.870196 4.773874 3.675013 2.442126 15 H 4.829913 5.626268 5.137280 4.599587 3.452028 16 H 4.607776 4.964928 5.363517 4.044946 2.703188 17 C 4.760735 5.808891 4.360377 4.216582 3.779138 18 H 5.336366 6.453019 4.670092 4.875373 4.661931 19 H 5.193715 6.267085 4.927133 4.917337 4.218599 6 7 8 9 10 6 C 0.000000 7 C 1.487578 0.000000 8 C 2.527097 1.473595 0.000000 9 C 2.876142 2.469537 1.346712 0.000000 10 H 3.471130 3.962426 3.393886 2.184978 0.000000 11 H 2.188578 3.498823 3.922553 3.441854 2.491383 12 H 3.499323 2.188057 1.090755 2.130199 4.306668 13 H 3.963555 3.471146 2.134131 1.088961 2.459425 14 C 1.343585 2.486096 3.780269 4.218700 4.573552 15 H 2.140509 2.770142 4.218452 4.918190 5.560266 16 H 2.136970 3.486242 4.663430 4.878590 4.766069 17 C 2.485794 1.343472 2.441711 3.674696 5.304065 18 H 3.486142 2.136578 2.701005 4.042710 5.935030 19 H 2.770847 2.141158 3.452276 4.600282 6.001509 11 12 13 14 15 11 H 0.000000 12 H 5.013130 0.000000 13 H 4.305411 2.493747 0.000000 14 C 2.640417 4.657741 5.305179 0.000000 15 H 3.720279 4.921852 6.001494 1.079953 0.000000 16 H 2.441633 5.612926 5.937214 1.079606 1.800022 17 C 4.657837 2.638119 4.573168 2.941659 2.699090 18 H 5.612641 2.436693 4.763815 4.021671 3.721895 19 H 4.923778 3.718145 5.560583 2.700270 2.082478 16 17 18 19 16 H 0.000000 17 C 4.020966 0.000000 18 H 5.101059 1.080327 0.000000 19 H 3.721946 1.080077 1.801009 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 16 0 2.174406 -0.650539 0.054316 2 8 0 2.849440 0.421769 0.666679 3 8 0 1.893200 -1.094172 -1.250391 4 6 0 -0.359564 2.024604 0.235097 5 6 0 -0.684267 1.164219 1.219200 6 6 0 -1.375293 -0.109051 0.951357 7 6 0 -1.745344 -0.395242 -0.460750 8 6 0 -1.333381 0.589116 -1.477022 9 6 0 -0.685305 1.724658 -1.154259 10 1 0 0.155720 2.963442 0.437036 11 1 0 -0.447258 1.378005 2.261809 12 1 0 -1.579137 0.347944 -2.512004 13 1 0 -0.383392 2.451091 -1.907239 14 6 0 -1.638879 -0.958604 1.958333 15 1 0 -2.139242 -1.906610 1.827109 16 1 0 -1.378023 -0.759637 2.986883 17 6 0 -2.427899 -1.493734 -0.824550 18 1 0 -2.697056 -1.712723 -1.847637 19 1 0 -2.763639 -2.249447 -0.129752 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2603981 0.6738031 0.6572321 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 661.0203301144 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 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) = -858.167439881 A.U. after 15 cycles NFock= 15 Conv=0.75D-08 -V/T= 2.0062 ********************************************************************** 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 -- -89.06369 -19.20467 -19.20385 -10.20709 -10.20610 Alpha occ. eigenvalues -- -10.19681 -10.19584 -10.19578 -10.19477 -10.18628 Alpha occ. eigenvalues -- -10.18591 -8.10279 -6.06724 -6.06601 -6.06088 Alpha occ. eigenvalues -- -1.15407 -1.07331 -0.85848 -0.78386 -0.77153 Alpha occ. eigenvalues -- -0.70132 -0.64942 -0.61614 -0.59265 -0.56523 Alpha occ. eigenvalues -- -0.50594 -0.49365 -0.49207 -0.48856 -0.48297 Alpha occ. eigenvalues -- -0.47118 -0.42624 -0.42503 -0.40360 -0.38862 Alpha occ. eigenvalues -- -0.37974 -0.37686 -0.37273 -0.35216 -0.33229 Alpha occ. eigenvalues -- -0.29370 -0.29085 -0.28229 -0.19542 Alpha virt. eigenvalues -- -0.09482 -0.07150 0.01913 0.02412 0.04284 Alpha virt. eigenvalues -- 0.09663 0.11075 0.12042 0.15327 0.15837 Alpha virt. eigenvalues -- 0.16910 0.17055 0.17635 0.19436 0.21232 Alpha virt. eigenvalues -- 0.23769 0.26293 0.29114 0.29733 0.31769 Alpha virt. eigenvalues -- 0.32476 0.32938 0.34906 0.43228 0.47007 Alpha virt. eigenvalues -- 0.47672 0.48224 0.49773 0.52175 0.52633 Alpha virt. eigenvalues -- 0.56353 0.57092 0.58060 0.60035 0.62080 Alpha virt. eigenvalues -- 0.63064 0.63855 0.64186 0.65813 0.66828 Alpha virt. eigenvalues -- 0.67549 0.68154 0.68816 0.70881 0.71610 Alpha virt. eigenvalues -- 0.74515 0.77886 0.78830 0.80467 0.81908 Alpha virt. eigenvalues -- 0.82270 0.83314 0.84372 0.86764 0.89599 Alpha virt. eigenvalues -- 0.90791 0.92547 0.93253 0.94970 0.96466 Alpha virt. eigenvalues -- 0.97532 0.98355 1.00432 1.02264 1.04915 Alpha virt. eigenvalues -- 1.06479 1.08026 1.10952 1.13271 1.16333 Alpha virt. eigenvalues -- 1.18384 1.22268 1.24924 1.25807 1.31494 Alpha virt. eigenvalues -- 1.32621 1.34456 1.36144 1.39485 1.44051 Alpha virt. eigenvalues -- 1.45036 1.47835 1.47966 1.49893 1.54872 Alpha virt. eigenvalues -- 1.64964 1.70308 1.71555 1.72960 1.73098 Alpha virt. eigenvalues -- 1.73240 1.75787 1.77881 1.85220 1.87810 Alpha virt. eigenvalues -- 1.88521 1.91330 1.95234 1.96530 1.97879 Alpha virt. eigenvalues -- 1.98023 2.03816 2.04705 2.07110 2.11911 Alpha virt. eigenvalues -- 2.14969 2.18009 2.18801 2.19907 2.20043 Alpha virt. eigenvalues -- 2.26401 2.30417 2.32301 2.34547 2.35214 Alpha virt. eigenvalues -- 2.38895 2.52647 2.54300 2.60557 2.60963 Alpha virt. eigenvalues -- 2.67032 2.71420 2.75782 2.77971 2.79494 Alpha virt. eigenvalues -- 2.83003 2.84208 2.97126 3.18299 3.36335 Alpha virt. eigenvalues -- 3.62077 3.71914 3.92819 4.09255 4.11757 Alpha virt. eigenvalues -- 4.15184 4.17067 4.17319 4.36211 4.40313 Alpha virt. eigenvalues -- 4.71327 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 14.898425 0.185424 0.189904 0.003925 0.003534 0.002955 2 O 0.185424 8.188561 -0.004110 -0.000113 -0.000124 -0.000262 3 O 0.189904 -0.004110 8.176414 -0.000308 -0.000178 -0.000081 4 C 0.003925 -0.000113 -0.000308 4.925060 0.571539 -0.013769 5 C 0.003534 -0.000124 -0.000178 0.571539 5.061663 0.392900 6 C 0.002955 -0.000262 -0.000081 -0.013769 0.392900 4.636261 7 C -0.000196 0.000021 0.000283 -0.034210 -0.011759 0.399843 8 C 0.001008 -0.000013 0.000653 -0.022454 -0.062501 -0.011435 9 C 0.001036 -0.000192 0.000167 0.427065 -0.024134 -0.034361 10 H 0.000038 0.000038 -0.000001 0.357616 -0.035711 0.003355 11 H 0.000128 0.000030 0.000000 -0.043741 0.357306 -0.041343 12 H 0.000018 0.000000 0.000000 0.004643 0.000246 0.004511 13 H 0.000008 -0.000002 0.000002 -0.042683 0.004587 0.000700 14 C 0.000570 0.000002 -0.000009 0.009174 -0.090722 0.578990 15 H 0.000001 0.000000 0.000000 -0.000278 0.005265 -0.009349 16 H 0.000020 -0.000001 0.000000 0.000202 -0.007996 -0.018523 17 C -0.000047 0.000000 -0.000060 -0.000830 0.013086 -0.063659 18 H -0.000001 0.000000 0.000000 0.000022 -0.000178 0.004224 19 H -0.000001 0.000000 0.000000 0.000021 -0.000114 -0.012465 7 8 9 10 11 12 1 S -0.000196 0.001008 0.001036 0.000038 0.000128 0.000018 2 O 0.000021 -0.000013 -0.000192 0.000038 0.000030 0.000000 3 O 0.000283 0.000653 0.000167 -0.000001 0.000000 0.000000 4 C -0.034210 -0.022454 0.427065 0.357616 -0.043741 0.004643 5 C -0.011759 -0.062501 -0.024134 -0.035711 0.357306 0.000246 6 C 0.399843 -0.011435 -0.034361 0.003355 -0.041343 0.004511 7 C 4.622955 0.397023 -0.012257 0.000698 0.004467 -0.040526 8 C 0.397023 5.036743 0.575042 0.004528 0.000240 0.356353 9 C -0.012257 0.575042 4.927410 -0.042102 0.004632 -0.044030 10 H 0.000698 0.004528 -0.042102 0.582761 -0.005871 -0.000180 11 H 0.004467 0.000240 0.004632 -0.005871 0.591524 0.000016 12 H -0.040526 0.356353 -0.044030 -0.000180 0.000016 0.592737 13 H 0.003333 -0.035709 0.357576 -0.004647 -0.000181 -0.005863 14 C -0.063313 0.012991 -0.000804 -0.000208 -0.009649 -0.000122 15 H -0.012424 -0.000117 0.000022 0.000003 0.000021 -0.000009 16 H 0.004195 -0.000176 0.000020 -0.000015 0.006845 0.000002 17 C 0.579705 -0.088318 0.009197 0.000008 -0.000121 -0.009827 18 H -0.017916 -0.008026 0.000194 0.000000 0.000002 0.006905 19 H -0.009639 0.005224 -0.000276 0.000000 -0.000009 0.000020 13 14 15 16 17 18 1 S 0.000008 0.000570 0.000001 0.000020 -0.000047 -0.000001 2 O -0.000002 0.000002 0.000000 -0.000001 0.000000 0.000000 3 O 0.000002 -0.000009 0.000000 0.000000 -0.000060 0.000000 4 C -0.042683 0.009174 -0.000278 0.000202 -0.000830 0.000022 5 C 0.004587 -0.090722 0.005265 -0.007996 0.013086 -0.000178 6 C 0.000700 0.578990 -0.009349 -0.018523 -0.063659 0.004224 7 C 0.003333 -0.063313 -0.012424 0.004195 0.579705 -0.017916 8 C -0.035709 0.012991 -0.000117 -0.000176 -0.088318 -0.008026 9 C 0.357576 -0.000804 0.000022 0.000020 0.009197 0.000194 10 H -0.004647 -0.000208 0.000003 -0.000015 0.000008 0.000000 11 H -0.000181 -0.009649 0.000021 0.006845 -0.000121 0.000002 12 H -0.005863 -0.000122 -0.000009 0.000002 -0.009827 0.006905 13 H 0.586485 0.000008 0.000000 0.000000 -0.000209 -0.000015 14 C 0.000008 5.338756 0.342276 0.355032 -0.041278 0.000203 15 H 0.000000 0.342276 0.556903 -0.044428 0.007001 -0.000125 16 H 0.000000 0.355032 -0.044428 0.554541 0.000200 0.000002 17 C -0.000209 -0.041278 0.007001 0.000200 5.334262 0.354683 18 H -0.000015 0.000203 -0.000125 0.000002 0.354683 0.553357 19 H 0.000003 0.006941 0.006584 -0.000123 0.342171 -0.044355 19 1 S -0.000001 2 O 0.000000 3 O 0.000000 4 C 0.000021 5 C -0.000114 6 C -0.012465 7 C -0.009639 8 C 0.005224 9 C -0.000276 10 H 0.000000 11 H -0.000009 12 H 0.000020 13 H 0.000003 14 C 0.006941 15 H 0.006584 16 H -0.000123 17 C 0.342171 18 H -0.044355 19 H 0.557897 Mulliken charges: 1 1 S 0.713251 2 O -0.369258 3 O -0.362675 4 C -0.140880 5 C -0.176709 6 C 0.181507 7 C 0.189718 8 C -0.161055 9 C -0.144205 10 H 0.139692 11 H 0.135703 12 H 0.135105 13 H 0.136607 14 C -0.438836 15 H 0.148654 16 H 0.150202 17 C -0.435964 18 H 0.151025 19 H 0.148119 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.713251 2 O -0.369258 3 O -0.362675 4 C -0.001188 5 C -0.041006 6 C 0.181507 7 C 0.189718 8 C -0.025950 9 C -0.007598 14 C -0.139980 17 C -0.136820 Electronic spatial extent (au): = 2018.0402 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.6943 Y= -0.2146 Z= 0.3261 Tot= 0.7965 Quadrupole moment (field-independent basis, Debye-Ang): XX= -72.4716 YY= -66.4464 ZZ= -66.9664 XY= 1.6229 XZ= 0.8241 YZ= -2.5151 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.8435 YY= 2.1818 ZZ= 1.6617 XY= 1.6229 XZ= 0.8241 YZ= -2.5151 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 36.4107 YYY= -0.3673 ZZZ= 1.4803 XYY= 7.5202 XXY= -22.2685 XXZ= -7.0943 XZZ= -1.1004 YZZ= 1.2745 YYZ= -0.1516 XYZ= -3.2690 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1421.2343 YYYY= -608.2262 ZZZZ= -554.0059 XXXY= -18.9020 XXXZ= -8.2037 YYYX= 16.1030 YYYZ= -2.6635 ZZZX= 12.4982 ZZZY= 1.8874 XXYY= -328.6986 XXZZ= -336.1752 YYZZ= -198.2783 XXYZ= -5.3274 YYXZ= 0.0325 ZZXY= 10.1046 N-N= 6.610203301144D+02 E-N=-3.338424412289D+03 KE= 8.528375057400D+02 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 16 0.071646924 0.112110182 -0.030585347 2 8 -0.071513528 -0.022440515 0.052226267 3 8 -0.001260077 -0.089448588 -0.022177699 4 6 -0.001675310 -0.007962540 0.001100465 5 6 0.005185662 0.008178912 -0.003143190 6 6 -0.007472665 -0.002606637 0.007266278 7 6 -0.005714525 -0.008411668 0.004317361 8 6 0.007145842 0.001359622 -0.006721556 9 6 -0.004859227 0.002283602 0.004711893 10 1 0.001669767 0.003239509 -0.001286973 11 1 -0.000377035 -0.002404524 -0.000529780 12 1 -0.001401311 0.001510613 0.001947101 13 1 0.002607381 -0.000188150 -0.002324186 14 6 0.003349798 0.010320976 -0.002018459 15 1 0.002511789 -0.002852613 -0.003217785 16 1 -0.005486501 0.001541544 0.005333365 17 6 0.008067705 -0.002221190 -0.006980956 18 1 -0.002431310 -0.006831254 0.001156633 19 1 0.000006618 0.004822720 0.000926568 ------------------------------------------------------------------- Cartesian Forces: Max 0.112110182 RMS 0.025298466 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.082174386 RMS 0.012299096 Search for a local minimum. Step number 1 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01017 0.01115 0.01220 0.01388 0.01657 Eigenvalues --- 0.01764 0.02116 0.02671 0.02835 0.02835 Eigenvalues --- 0.02837 0.02837 0.02869 0.03536 0.04427 Eigenvalues --- 0.05505 0.05965 0.07656 0.08907 0.10549 Eigenvalues --- 0.12317 0.12658 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16174 0.20783 Eigenvalues --- 0.20933 0.22965 0.25000 0.30323 0.32315 Eigenvalues --- 0.34417 0.34725 0.34770 0.34833 0.34933 Eigenvalues --- 0.35955 0.35985 0.36000 0.36042 0.36334 Eigenvalues --- 0.49126 0.53409 0.56409 0.56434 1.11301 Eigenvalues --- 1.18332 RFO step: Lambda=-4.32865190D-02 EMin= 1.01708190D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.917 Iteration 1 RMS(Cart)= 0.03772194 RMS(Int)= 0.00437092 Iteration 2 RMS(Cart)= 0.00454202 RMS(Int)= 0.00077092 Iteration 3 RMS(Cart)= 0.00002702 RMS(Int)= 0.00077008 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00077008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65942 0.07379 0.00000 0.06046 0.06180 2.72122 R2 2.65784 0.08217 0.00000 0.06140 0.06140 2.71924 R3 6.97155 0.00554 0.00000 0.04369 0.04223 7.01378 R4 6.76678 -0.00233 0.00000 -0.00193 -0.00353 6.76325 R5 6.99409 -0.00905 0.00000 -0.02243 -0.02128 6.97281 R6 6.82739 -0.00501 0.00000 -0.04782 -0.04669 6.78071 R7 6.90296 0.01266 0.00000 0.04730 0.04756 6.95052 R8 2.54528 0.00179 0.00000 0.00313 0.00297 2.54826 R9 2.75562 -0.00189 0.00000 -0.00432 -0.00436 2.75127 R10 2.05947 -0.00227 0.00000 -0.00532 -0.00532 2.05415 R11 2.78404 -0.00094 0.00000 -0.01024 -0.01048 2.77357 R12 2.06051 -0.00216 0.00000 -0.00507 -0.00507 2.05543 R13 2.81111 0.01074 0.00000 0.02617 0.02621 2.83733 R14 2.53901 0.00814 0.00000 0.01229 0.01229 2.55129 R15 2.78469 -0.00432 0.00000 -0.01179 -0.01158 2.77311 R16 2.53879 0.00764 0.00000 0.01153 0.01153 2.55032 R17 2.54492 0.00355 0.00000 0.00418 0.00435 2.54927 R18 2.06123 -0.00254 0.00000 -0.00597 -0.00597 2.05526 R19 2.05784 -0.00170 0.00000 -0.00398 -0.00398 2.05386 R20 2.04081 0.00365 0.00000 0.00830 0.00830 2.04912 R21 2.04016 0.00515 0.00000 0.01169 0.01169 2.05185 R22 2.04152 0.00456 0.00000 0.01036 0.01036 2.05189 R23 2.04105 0.00357 0.00000 0.00813 0.00813 2.04918 A1 2.40371 -0.03664 0.00000 -0.24662 -0.24626 2.15745 A2 1.81636 0.00140 0.00000 0.02851 0.02458 1.84094 A3 1.70808 -0.00244 0.00000 -0.03200 -0.03156 1.67652 A4 1.87760 0.00413 0.00000 0.00441 0.00354 1.88114 A5 1.65010 0.00927 0.00000 0.04045 0.04082 1.69092 A6 0.68134 -0.00017 0.00000 -0.00223 -0.00229 0.67905 A7 1.52837 0.00092 0.00000 0.01383 0.01500 1.54338 A8 1.88493 0.00347 0.00000 0.00821 0.00640 1.89133 A9 1.79361 0.00223 0.00000 -0.02107 -0.02336 1.77025 A10 1.51085 -0.00947 0.00000 -0.01602 -0.01321 1.49764 A11 2.10702 0.00311 0.00000 0.00445 0.00454 2.11156 A12 2.12809 -0.00651 0.00000 -0.02168 -0.02176 2.10633 A13 2.04807 0.00340 0.00000 0.01725 0.01722 2.06530 A14 1.80997 0.00014 0.00000 -0.01520 -0.01657 1.79340 A15 1.82408 0.00999 0.00000 0.01577 0.01312 1.83720 A16 1.54500 0.00011 0.00000 0.02173 0.02344 1.56844 A17 2.13213 -0.00237 0.00000 -0.00114 -0.00098 2.13116 A18 2.11881 0.00645 0.00000 0.00459 0.00444 2.12325 A19 2.03225 -0.00408 0.00000 -0.00345 -0.00347 2.02878 A20 1.55116 -0.00022 0.00000 0.00828 0.00946 1.56062 A21 1.85177 -0.00317 0.00000 -0.01632 -0.01678 1.83500 A22 2.04377 0.00029 0.00000 -0.00183 -0.00189 2.04187 A23 2.09698 -0.00511 0.00000 -0.02051 -0.02051 2.07647 A24 2.14242 0.00481 0.00000 0.02237 0.02242 2.16484 A25 2.04497 -0.00123 0.00000 -0.00219 -0.00226 2.04272 A26 2.14212 0.00804 0.00000 0.02428 0.02431 2.16643 A27 2.09609 -0.00681 0.00000 -0.02211 -0.02207 2.07402 A28 2.13235 0.00095 0.00000 0.00217 0.00222 2.13457 A29 2.03052 0.00077 0.00000 0.00450 0.00446 2.03498 A30 2.12031 -0.00171 0.00000 -0.00664 -0.00668 2.11363 A31 2.10515 -0.00075 0.00000 -0.00138 -0.00157 2.10358 A32 2.04842 0.00351 0.00000 0.01486 0.01495 2.06337 A33 2.12961 -0.00277 0.00000 -0.01347 -0.01338 2.11623 A34 2.15901 -0.00055 0.00000 -0.00250 -0.00250 2.15651 A35 2.15327 -0.00571 0.00000 -0.02572 -0.02572 2.12755 A36 1.97087 0.00626 0.00000 0.02823 0.02823 1.99911 A37 2.15168 -0.00556 0.00000 -0.02505 -0.02505 2.12663 A38 2.16016 -0.00064 0.00000 -0.00288 -0.00288 2.15728 A39 1.97135 0.00620 0.00000 0.02793 0.02793 1.99928 D1 -0.06539 0.01573 0.00000 0.10267 0.10297 0.03758 D2 -2.12507 0.01138 0.00000 0.07860 0.07845 -2.04662 D3 -1.59278 -0.00209 0.00000 -0.00128 -0.00087 -1.59365 D4 2.63072 -0.00645 0.00000 -0.02535 -0.02539 2.60533 D5 3.03359 0.01254 0.00000 0.10734 0.10775 3.14134 D6 2.35325 -0.02173 0.00000 -0.15057 -0.15120 2.20205 D7 -1.76774 -0.01727 0.00000 -0.12699 -0.12741 -1.89515 D8 -0.12040 0.01411 0.00000 0.09329 0.09307 -0.02733 D9 2.04179 0.01858 0.00000 0.11687 0.11686 2.15865 D10 1.57065 -0.00118 0.00000 -0.00727 -0.00750 1.56315 D11 -2.55035 0.00328 0.00000 0.01631 0.01629 -2.53406 D12 1.25217 -0.01855 0.00000 -0.13363 -0.13325 1.11892 D13 0.00073 -0.00171 0.00000 -0.00047 -0.00026 0.00047 D14 -3.14009 -0.00006 0.00000 -0.00285 -0.00301 3.14009 D15 -3.13661 -0.00285 0.00000 -0.00742 -0.00690 3.13967 D16 0.00576 -0.00121 0.00000 -0.00981 -0.00965 -0.00389 D17 1.25011 -0.00367 0.00000 -0.01658 -0.01591 1.23420 D18 -1.89055 -0.00475 0.00000 -0.01738 -0.01652 -1.90707 D19 1.53438 0.01009 0.00000 0.02768 0.02597 1.56036 D20 -1.60627 0.00901 0.00000 0.02688 0.02536 -1.58091 D21 0.01568 0.00014 0.00000 -0.00415 -0.00418 0.01150 D22 -3.12497 -0.00094 0.00000 -0.00495 -0.00480 -3.12977 D23 -3.12997 0.00121 0.00000 0.00240 0.00221 -3.12776 D24 0.01256 0.00013 0.00000 0.00160 0.00160 0.01415 D25 -1.50555 0.00418 0.00000 0.03785 0.03870 -1.46685 D26 1.62909 0.00355 0.00000 0.04131 0.04202 1.67111 D27 -0.03314 0.00163 0.00000 0.00318 0.00303 -0.03011 D28 3.10151 0.00100 0.00000 0.00664 0.00634 3.10785 D29 3.10772 0.00007 0.00000 0.00545 0.00564 3.11336 D30 -0.04082 -0.00057 0.00000 0.00891 0.00895 -0.03187 D31 -1.19243 -0.00235 0.00000 -0.01445 -0.01406 -1.20650 D32 1.95166 -0.00213 0.00000 -0.00942 -0.00900 1.94267 D33 0.04850 -0.00001 0.00000 -0.00133 -0.00141 0.04709 D34 -3.09059 0.00021 0.00000 0.00370 0.00366 -3.08693 D35 -3.08594 0.00069 0.00000 -0.00469 -0.00472 -3.09066 D36 0.05815 0.00090 0.00000 0.00033 0.00035 0.05850 D37 -1.73749 0.00045 0.00000 -0.00025 -0.00088 -1.73837 D38 1.41260 0.00021 0.00000 -0.00338 -0.00401 1.40859 D39 -3.13887 0.00057 0.00000 0.00407 0.00443 -3.13443 D40 0.01122 0.00032 0.00000 0.00094 0.00131 0.01252 D41 -0.00463 -0.00013 0.00000 0.00762 0.00788 0.00325 D42 -3.13773 -0.00037 0.00000 0.00449 0.00475 -3.13298 D43 -0.03501 -0.00151 0.00000 -0.00324 -0.00298 -0.03799 D44 3.10335 0.00049 0.00000 0.00515 0.00514 3.10848 D45 3.10415 -0.00169 0.00000 -0.00805 -0.00770 3.09645 D46 -0.04068 0.00030 0.00000 0.00034 0.00042 -0.04026 D47 -3.13624 0.00004 0.00000 -0.00068 -0.00067 -3.13691 D48 0.00391 0.00019 0.00000 0.00127 0.00128 0.00519 D49 0.00793 0.00025 0.00000 0.00446 0.00445 0.01238 D50 -3.13511 0.00041 0.00000 0.00641 0.00640 -3.12871 D51 0.00265 0.00158 0.00000 0.00620 0.00599 0.00864 D52 -3.13992 0.00272 0.00000 0.00705 0.00664 -3.13328 D53 -3.13554 -0.00052 0.00000 -0.00264 -0.00251 -3.13805 D54 0.00507 0.00062 0.00000 -0.00178 -0.00186 0.00321 Item Value Threshold Converged? Maximum Force 0.082174 0.000450 NO RMS Force 0.012299 0.000300 NO Maximum Displacement 0.216991 0.001800 NO RMS Displacement 0.039940 0.001200 NO Predicted change in Energy=-2.581302D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.750978 0.438641 -1.287039 2 8 0 -2.823280 0.541943 -0.331467 3 8 0 -1.374052 -0.791490 -1.931483 4 6 0 -0.272253 -0.381060 2.017038 5 6 0 0.266724 0.798327 1.646977 6 6 0 1.350585 0.885602 0.661177 7 6 0 1.869580 -0.407896 0.102739 8 6 0 1.206534 -1.639682 0.546064 9 6 0 0.203707 -1.633951 1.448361 10 1 0 -1.073288 -0.418961 2.750857 11 1 0 -0.081349 1.740789 2.063720 12 1 0 1.567196 -2.569804 0.112859 13 1 0 -0.270311 -2.557450 1.770404 14 6 0 1.816700 2.102371 0.307705 15 1 0 2.609282 2.253402 -0.416733 16 1 0 1.420727 3.016289 0.740030 17 6 0 2.900518 -0.499193 -0.763389 18 1 0 3.243047 -1.455238 -1.147628 19 1 0 3.452402 0.358380 -1.131990 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.440007 0.000000 3 O 1.438959 2.537392 0.000000 4 C 3.711531 3.588195 4.119858 0.000000 5 C 3.578959 3.678056 4.245591 1.348479 0.000000 6 C 3.689853 4.304020 4.118029 2.465034 1.467710 7 C 3.969452 4.807667 3.847902 2.872753 2.531559 8 C 4.052971 4.665721 3.676560 2.436125 2.835338 9 C 3.949538 4.130975 3.823926 1.455908 2.441188 10 H 4.183223 3.672401 4.706756 1.087007 2.120371 11 H 3.963690 3.833058 4.903586 2.130931 1.087687 12 H 4.692626 5.399692 3.999084 3.435123 3.922888 13 H 4.529558 4.532301 4.247450 2.190320 3.400717 14 C 4.247298 4.936891 4.854821 3.667830 2.428293 15 H 4.802360 5.696410 5.237631 4.600748 3.444375 16 H 4.562126 5.028130 5.426504 4.004861 2.659630 17 C 4.773905 5.833728 4.440927 4.220333 3.798723 18 H 5.342893 6.438569 4.729967 4.850392 4.663354 19 H 5.206309 6.329195 5.025539 4.933174 4.250265 6 7 8 9 10 6 C 0.000000 7 C 1.501448 0.000000 8 C 2.532007 1.467468 0.000000 9 C 2.878044 2.467599 1.349013 0.000000 10 H 3.455981 3.958930 3.398362 2.191669 0.000000 11 H 2.179198 3.502630 3.922946 3.442208 2.473989 12 H 3.505339 2.182976 1.087598 2.125674 4.307820 13 H 3.963873 3.461332 2.126588 1.086855 2.485799 14 C 1.350087 2.519177 3.798958 4.226459 4.547323 15 H 2.148741 2.810609 4.248622 4.937296 5.544049 16 H 2.133299 3.511788 4.664929 4.858766 4.697285 17 C 2.519790 1.349573 2.425894 3.667739 5.305422 18 H 3.511798 2.132312 2.655183 4.001086 5.907860 19 H 2.812658 2.148735 3.442679 4.602349 6.013538 11 12 13 14 15 11 H 0.000000 12 H 5.010466 0.000000 13 H 4.312377 2.474680 0.000000 14 C 2.610923 4.682888 5.311218 0.000000 15 H 3.695256 4.962835 6.018299 1.084346 0.000000 16 H 2.373876 5.623098 5.915052 1.085792 1.825584 17 C 4.679914 2.613999 4.550899 3.014970 2.789583 18 H 5.619516 2.374776 4.698241 4.099884 3.832738 19 H 4.960949 3.698366 5.548382 2.791012 2.193981 16 17 18 19 16 H 0.000000 17 C 4.099837 0.000000 18 H 5.184463 1.085812 0.000000 19 H 3.833619 1.084378 1.825729 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 16 0 2.161541 -0.707954 0.064003 2 8 0 2.858826 0.429024 0.606860 3 8 0 1.962379 -0.921976 -1.344944 4 6 0 -0.368559 1.985103 0.412568 5 6 0 -0.697282 1.041955 1.318553 6 6 0 -1.386367 -0.197272 0.939541 7 6 0 -1.750945 -0.358892 -0.507978 8 6 0 -1.332197 0.707910 -1.424518 9 6 0 -0.687270 1.813186 -0.997586 10 1 0 0.140229 2.895425 0.719219 11 1 0 -0.463250 1.158483 2.374353 12 1 0 -1.572029 0.568349 -2.476123 13 1 0 -0.391635 2.596546 -1.690550 14 6 0 -1.650200 -1.116563 1.892447 15 1 0 -2.148778 -2.058934 1.694546 16 1 0 -1.377583 -0.960145 2.931753 17 6 0 -2.438432 -1.409501 -1.002880 18 1 0 -2.678691 -1.490916 -2.058643 19 1 0 -2.795062 -2.233478 -0.394809 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2567616 0.6669061 0.6537102 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 657.8613016698 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 Initial guess from the checkpoint file: "H:\Trans_states_complab\tut_ex3_xyl_chel\extra_endo_reactants_B3LYPmin.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999061 -0.043250 0.002496 -0.001058 Ang= -4.97 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) = -858.193061312 A.U. after 15 cycles NFock= 15 Conv=0.53D-08 -V/T= 2.0066 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 16 0.023813585 0.039983951 -0.009331978 2 8 -0.024829063 -0.008300036 0.017843199 3 8 0.000182155 -0.031624355 -0.008549047 4 6 -0.001315885 -0.004810944 0.001686117 5 6 0.004511265 0.003129064 -0.003553268 6 6 -0.001423511 -0.002614802 0.001918262 7 6 -0.002872018 -0.001964389 0.002289751 8 6 0.002541798 0.001782246 -0.002092740 9 6 -0.002495413 0.002392380 0.002573412 10 1 -0.000063319 0.000889591 -0.000505278 11 1 -0.001213028 -0.001315744 0.000772473 12 1 -0.000563029 0.000041889 0.000755385 13 1 0.000908555 -0.000322294 -0.001086243 14 6 0.002804431 0.004466735 -0.002511658 15 1 0.000595204 -0.001944024 -0.000944840 16 1 -0.001998568 -0.001212066 0.001866069 17 6 0.004142054 0.001104124 -0.003535468 18 1 -0.002060816 -0.001590010 0.001379060 19 1 -0.000664398 0.001908685 0.001026791 ------------------------------------------------------------------- Cartesian Forces: Max 0.039983951 RMS 0.008947673 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.030910630 RMS 0.004250173 Search for a local minimum. Step number 2 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -2.56D-02 DEPred=-2.58D-02 R= 9.93D-01 TightC=F SS= 1.41D+00 RLast= 4.51D-01 DXNew= 5.0454D-01 1.3522D+00 Trust test= 9.93D-01 RLast= 4.51D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01033 0.01148 0.01229 0.01384 0.01649 Eigenvalues --- 0.01764 0.02107 0.02682 0.02835 0.02835 Eigenvalues --- 0.02836 0.02837 0.02883 0.03585 0.04407 Eigenvalues --- 0.05458 0.05891 0.07815 0.09263 0.11358 Eigenvalues --- 0.12386 0.12850 0.15780 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16003 0.16431 0.20789 Eigenvalues --- 0.21012 0.23017 0.25327 0.30315 0.32529 Eigenvalues --- 0.34430 0.34723 0.34768 0.34834 0.34931 Eigenvalues --- 0.35963 0.35973 0.35996 0.36048 0.36399 Eigenvalues --- 0.49085 0.53306 0.56308 0.56426 0.95878 Eigenvalues --- 1.15064 RFO step: Lambda=-9.02551623D-04 EMin= 1.03279452D-02 Quartic linear search produced a step of 0.38834. Iteration 1 RMS(Cart)= 0.01443970 RMS(Int)= 0.00057550 Iteration 2 RMS(Cart)= 0.00043219 RMS(Int)= 0.00039807 Iteration 3 RMS(Cart)= 0.00000024 RMS(Int)= 0.00039807 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72122 0.02689 0.02400 0.00964 0.03431 2.75553 R2 2.71924 0.03091 0.02384 0.01122 0.03506 2.75430 R3 7.01378 0.00176 0.01640 -0.00209 0.01350 7.02728 R4 6.76325 -0.00119 -0.00137 0.00207 -0.00008 6.76318 R5 6.97281 -0.00269 -0.00827 0.00695 -0.00074 6.97207 R6 6.78071 -0.00149 -0.01813 0.02368 0.00616 6.78687 R7 6.95052 0.00457 0.01847 0.02566 0.04425 6.99477 R8 2.54826 0.00211 0.00116 0.00492 0.00601 2.55427 R9 2.75127 -0.00222 -0.00169 -0.00601 -0.00772 2.74355 R10 2.05415 -0.00033 -0.00207 0.00109 -0.00098 2.05317 R11 2.77357 -0.00018 -0.00407 -0.00069 -0.00489 2.76868 R12 2.05543 -0.00046 -0.00197 0.00046 -0.00151 2.05392 R13 2.83733 -0.00154 0.01018 -0.01838 -0.00818 2.82914 R14 2.55129 0.00208 0.00477 -0.00012 0.00465 2.55595 R15 2.77311 -0.00143 -0.00450 -0.00204 -0.00642 2.76669 R16 2.55032 0.00171 0.00448 -0.00071 0.00377 2.55409 R17 2.54927 0.00198 0.00169 0.00232 0.00410 2.55337 R18 2.05526 -0.00052 -0.00232 0.00059 -0.00173 2.05353 R19 2.05386 -0.00044 -0.00155 0.00002 -0.00153 2.05233 R20 2.04912 0.00080 0.00322 -0.00064 0.00258 2.05170 R21 2.05185 0.00045 0.00454 -0.00348 0.00106 2.05291 R22 2.05189 0.00026 0.00402 -0.00361 0.00041 2.05230 R23 2.04918 0.00082 0.00316 -0.00046 0.00270 2.05187 A1 2.15745 -0.00915 -0.09563 0.00492 -0.09041 2.06704 A2 1.84094 -0.00017 0.00955 0.00715 0.01462 1.85556 A3 1.67652 -0.00091 -0.01226 -0.00101 -0.01300 1.66351 A4 1.88114 0.00068 0.00137 -0.00130 -0.00037 1.88078 A5 1.69092 0.00221 0.01585 -0.00042 0.01561 1.70653 A6 0.67905 0.00031 -0.00089 0.00106 0.00015 0.67920 A7 1.54338 0.00002 0.00583 -0.00246 0.00390 1.54728 A8 1.89133 0.00105 0.00249 -0.00284 -0.00128 1.89005 A9 1.77025 0.00079 -0.00907 0.00099 -0.00922 1.76103 A10 1.49764 -0.00312 -0.00513 -0.00371 -0.00734 1.49030 A11 2.11156 -0.00037 0.00176 -0.00619 -0.00438 2.10717 A12 2.10633 -0.00112 -0.00845 0.00267 -0.00584 2.10049 A13 2.06530 0.00149 0.00669 0.00352 0.01022 2.07552 A14 1.79340 0.00004 -0.00643 0.00247 -0.00458 1.78882 A15 1.83720 0.00350 0.00509 0.00185 0.00557 1.84276 A16 1.56844 -0.00044 0.00910 -0.00432 0.00553 1.57397 A17 2.13116 0.00008 -0.00038 0.00380 0.00352 2.13468 A18 2.12325 0.00027 0.00173 -0.01430 -0.01266 2.11059 A19 2.02878 -0.00035 -0.00135 0.01050 0.00914 2.03792 A20 1.56062 0.00005 0.00367 0.00032 0.00453 1.56514 A21 1.83500 -0.00066 -0.00651 -0.00167 -0.00836 1.82664 A22 2.04187 0.00010 -0.00074 0.00004 -0.00074 2.04113 A23 2.07647 -0.00009 -0.00796 0.01533 0.00738 2.08385 A24 2.16484 -0.00002 0.00871 -0.01539 -0.00667 2.15817 A25 2.04272 0.00002 -0.00088 0.00117 0.00026 2.04298 A26 2.16643 -0.00112 0.00944 -0.01762 -0.00816 2.15826 A27 2.07402 0.00110 -0.00857 0.01647 0.00791 2.08193 A28 2.13457 0.00062 0.00086 0.00155 0.00244 2.13701 A29 2.03498 0.00047 0.00173 0.00313 0.00484 2.03982 A30 2.11363 -0.00110 -0.00260 -0.00466 -0.00728 2.10635 A31 2.10358 -0.00047 -0.00061 -0.00037 -0.00108 2.10250 A32 2.06337 0.00164 0.00581 0.00506 0.01092 2.07429 A33 2.11623 -0.00118 -0.00520 -0.00469 -0.00984 2.10639 A34 2.15651 -0.00083 -0.00097 -0.00587 -0.00684 2.14968 A35 2.12755 -0.00262 -0.00999 -0.00937 -0.01936 2.10820 A36 1.99911 0.00345 0.01096 0.01524 0.02620 2.02530 A37 2.12663 -0.00257 -0.00973 -0.00933 -0.01906 2.10757 A38 2.15728 -0.00087 -0.00112 -0.00600 -0.00712 2.15016 A39 1.99928 0.00344 0.01085 0.01533 0.02617 2.02545 D1 0.03758 0.00470 0.03999 0.00358 0.04373 0.08130 D2 -2.04662 0.00295 0.03046 0.00117 0.03161 -2.01502 D3 -1.59365 0.00006 -0.00034 0.00296 0.00281 -1.59084 D4 2.60533 -0.00170 -0.00986 0.00055 -0.00931 2.59602 D5 3.14134 0.00428 0.04184 0.01276 0.05478 -3.08706 D6 2.20205 -0.00515 -0.05872 0.01009 -0.04902 2.15304 D7 -1.89515 -0.00527 -0.04948 -0.00629 -0.05605 -1.95120 D8 -0.02733 0.00401 0.03614 0.00223 0.03832 0.01099 D9 2.15865 0.00389 0.04538 -0.01414 0.03129 2.18994 D10 1.56315 -0.00014 -0.00291 0.00124 -0.00178 1.56137 D11 -2.53406 -0.00026 0.00633 -0.01514 -0.00881 -2.54286 D12 1.11892 -0.00500 -0.05174 0.00258 -0.04893 1.07000 D13 0.00047 -0.00052 -0.00010 0.00047 0.00048 0.00095 D14 3.14009 0.00001 -0.00117 0.00152 0.00028 3.14037 D15 3.13967 -0.00068 -0.00268 0.00297 0.00056 3.14023 D16 -0.00389 -0.00015 -0.00375 0.00402 0.00036 -0.00353 D17 1.23420 -0.00119 -0.00618 0.00433 -0.00152 1.23268 D18 -1.90707 -0.00150 -0.00642 0.00508 -0.00089 -1.90796 D19 1.56036 0.00313 0.01009 0.00327 0.01245 1.57280 D20 -1.58091 0.00282 0.00985 0.00403 0.01308 -1.56784 D21 0.01150 0.00012 -0.00162 0.00271 0.00106 0.01256 D22 -3.12977 -0.00018 -0.00186 0.00347 0.00169 -3.12808 D23 -3.12776 0.00027 0.00086 0.00027 0.00101 -3.12675 D24 0.01415 -0.00003 0.00062 0.00103 0.00164 0.01579 D25 -1.46685 0.00117 0.01503 -0.00326 0.01217 -1.45468 D26 1.67111 0.00095 0.01632 -0.00958 0.00704 1.67815 D27 -0.03011 0.00044 0.00118 -0.00181 -0.00071 -0.03082 D28 3.10785 0.00022 0.00246 -0.00814 -0.00584 3.10201 D29 3.11336 -0.00007 0.00219 -0.00278 -0.00050 3.11286 D30 -0.03187 -0.00029 0.00348 -0.00911 -0.00563 -0.03750 D31 -1.20650 -0.00054 -0.00546 0.00165 -0.00360 -1.21009 D32 1.94267 -0.00054 -0.00349 -0.00209 -0.00534 1.93732 D33 0.04709 0.00001 -0.00055 0.00007 -0.00052 0.04657 D34 -3.08693 0.00000 0.00142 -0.00367 -0.00227 -3.08920 D35 -3.09066 0.00024 -0.00183 0.00668 0.00481 -3.08585 D36 0.05850 0.00024 0.00014 0.00294 0.00306 0.06157 D37 -1.73837 0.00031 -0.00034 0.00332 0.00261 -1.73576 D38 1.40859 0.00024 -0.00156 0.00340 0.00148 1.41006 D39 -3.13443 0.00012 0.00172 0.00324 0.00517 -3.12926 D40 0.01252 0.00005 0.00051 0.00332 0.00404 0.01656 D41 0.00325 -0.00011 0.00306 -0.00352 -0.00030 0.00295 D42 -3.13298 -0.00018 0.00185 -0.00343 -0.00143 -3.13441 D43 -0.03799 -0.00040 -0.00116 0.00303 0.00201 -0.03599 D44 3.10848 0.00012 0.00199 0.00039 0.00237 3.11086 D45 3.09645 -0.00040 -0.00299 0.00641 0.00360 3.10005 D46 -0.04026 0.00012 0.00016 0.00377 0.00397 -0.03629 D47 -3.13691 0.00011 -0.00026 0.00516 0.00490 -3.13201 D48 0.00519 0.00018 0.00050 0.00630 0.00680 0.01199 D49 0.01238 0.00011 0.00173 0.00142 0.00315 0.01553 D50 -3.12871 0.00018 0.00249 0.00256 0.00505 -3.12366 D51 0.00864 0.00034 0.00233 -0.00460 -0.00239 0.00626 D52 -3.13328 0.00065 0.00258 -0.00538 -0.00302 -3.13631 D53 -3.13805 -0.00020 -0.00097 -0.00182 -0.00273 -3.14078 D54 0.00321 0.00011 -0.00072 -0.00260 -0.00337 -0.00016 Item Value Threshold Converged? Maximum Force 0.030911 0.000450 NO RMS Force 0.004250 0.000300 NO Maximum Displacement 0.068924 0.001800 NO RMS Displacement 0.014569 0.001200 NO Predicted change in Energy=-2.729073D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.741967 0.467779 -1.294070 2 8 0 -2.840073 0.505470 -0.335432 3 8 0 -1.410355 -0.806182 -1.919686 4 6 0 -0.273671 -0.381275 2.015276 5 6 0 0.273294 0.798020 1.645033 6 6 0 1.357511 0.884486 0.663408 7 6 0 1.872817 -0.406013 0.106240 8 6 0 1.207864 -1.633963 0.546103 9 6 0 0.200206 -1.630060 1.446273 10 1 0 -1.075959 -0.408511 2.747430 11 1 0 -0.079765 1.734859 2.068118 12 1 0 1.564866 -2.566501 0.117384 13 1 0 -0.269769 -2.558812 1.756182 14 6 0 1.830174 2.099004 0.301573 15 1 0 2.623170 2.234668 -0.427486 16 1 0 1.426066 3.006548 0.741149 17 6 0 2.906322 -0.488004 -0.760870 18 1 0 3.236013 -1.449794 -1.142610 19 1 0 3.454748 0.379300 -1.115813 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.458165 0.000000 3 O 1.457511 2.504872 0.000000 4 C 3.718677 3.591458 4.117830 0.000000 5 C 3.578919 3.701471 4.256214 1.351661 0.000000 6 C 3.689462 4.331403 4.146302 2.467884 1.465124 7 C 3.973794 4.820499 3.878625 2.872706 2.525084 8 C 4.062642 4.662625 3.690584 2.433647 2.827651 9 C 3.960107 4.120469 3.821304 1.451822 2.437297 10 H 4.188696 3.667628 4.695949 1.086489 2.119311 11 H 3.958879 3.861057 4.912224 2.125657 1.086886 12 H 4.704700 5.389391 4.012520 3.428910 3.914316 13 H 4.542208 4.513439 4.229025 2.192900 3.402291 14 C 4.238769 4.975574 4.886218 3.676238 2.433376 15 H 4.788244 5.731110 5.267139 4.604555 3.446913 16 H 4.541354 5.061063 5.446305 3.998731 2.650186 17 C 4.775397 5.847140 4.480825 4.222645 3.791446 18 H 5.336695 6.433771 4.754663 4.840646 4.647722 19 H 5.200524 6.344265 5.071569 4.927809 4.233113 6 7 8 9 10 6 C 0.000000 7 C 1.497119 0.000000 8 C 2.525617 1.464071 0.000000 9 C 2.876661 2.468119 1.351183 0.000000 10 H 3.454962 3.958683 3.400503 2.194035 0.000000 11 H 2.182225 3.499268 3.914522 3.433330 2.459248 12 H 3.500065 2.182354 1.086682 2.122538 4.306742 13 H 3.962133 3.456519 2.122035 1.086047 2.501262 14 C 1.352548 2.512982 3.792375 4.227653 4.551423 15 H 2.148239 2.796621 4.232880 4.931313 5.545272 16 H 2.124591 3.499752 4.649731 4.847480 4.684861 17 C 2.512194 1.351568 2.430260 3.674077 5.307830 18 H 3.498477 2.123066 2.645573 3.993862 5.899982 19 H 2.796292 2.147705 3.444370 4.603679 6.006047 11 12 13 14 15 11 H 0.000000 12 H 5.001188 0.000000 13 H 4.309178 2.460001 0.000000 14 C 2.627004 4.676670 5.312334 0.000000 15 H 3.712641 4.946525 6.009571 1.085713 0.000000 16 H 2.376040 5.609565 5.905876 1.086355 1.842434 17 C 4.675576 2.625068 4.550972 2.996580 2.757583 18 H 5.607600 2.372203 4.682245 4.081178 3.802926 19 H 4.946488 3.710819 5.545528 2.757826 2.146557 16 17 18 19 16 H 0.000000 17 C 4.081558 0.000000 18 H 5.165602 1.086030 0.000000 19 H 3.803458 1.085805 1.842322 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 16 0 2.153714 -0.737115 0.026212 2 8 0 2.871740 0.383847 0.621299 3 8 0 1.994253 -0.768757 -1.422204 4 6 0 -0.365188 1.939474 0.591510 5 6 0 -0.706983 0.914482 1.403640 6 6 0 -1.398954 -0.278752 0.909718 7 6 0 -1.754946 -0.303530 -0.544250 8 6 0 -1.327181 0.838678 -1.354116 9 6 0 -0.676420 1.898521 -0.825968 10 1 0 0.146509 2.810183 0.992121 11 1 0 -0.474543 0.941306 2.465041 12 1 0 -1.561280 0.803955 -2.414714 13 1 0 -0.376375 2.733220 -1.452665 14 6 0 -1.672014 -1.289836 1.765599 15 1 0 -2.171325 -2.205347 1.463437 16 1 0 -1.398206 -1.219773 2.814545 17 6 0 -2.444394 -1.307859 -1.129672 18 1 0 -2.669614 -1.281528 -2.191766 19 1 0 -2.806048 -2.175961 -0.586921 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2599152 0.6643075 0.6505665 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 656.6351180416 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= 4.81D-04 NBF= 185 NBsUse= 185 1.00D-06 EigRej= -1.00D+00 NBFU= 185 Initial guess from the checkpoint file: "H:\Trans_states_complab\tut_ex3_xyl_chel\extra_endo_reactants_B3LYPmin.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998921 -0.046368 0.002223 0.000995 Ang= -5.32 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) = -858.195868879 A.U. after 13 cycles NFock= 13 Conv=0.72D-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 16 0.003279418 0.005420046 0.000133393 2 8 -0.006447751 0.001349847 0.004271928 3 8 0.002481341 -0.006767117 -0.004202471 4 6 0.000007148 -0.000849469 0.000766042 5 6 0.001986294 0.001350768 -0.001353716 6 6 -0.000518760 -0.000144354 0.000780008 7 6 -0.000656216 -0.001186268 0.000502267 8 6 0.000844541 0.000412242 -0.000819012 9 6 -0.000166093 0.000732033 0.000319487 10 1 -0.000279535 0.000215860 -0.000445629 11 1 -0.000684934 -0.000197672 0.000437136 12 1 -0.000082100 -0.000284619 0.000133185 13 1 0.000167623 -0.000258914 -0.000295872 14 6 0.000122815 0.001992458 -0.000299279 15 1 -0.000664378 -0.000302385 0.000395375 16 1 -0.000135830 -0.000301860 0.000261153 17 6 0.001498989 -0.000531831 -0.001227925 18 1 -0.000301877 -0.000116612 0.000189583 19 1 -0.000450695 -0.000532152 0.000454348 ------------------------------------------------------------------- Cartesian Forces: Max 0.006767117 RMS 0.001857409 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008283427 RMS 0.001117128 Search for a local minimum. Step number 3 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -2.81D-03 DEPred=-2.73D-03 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 1.86D-01 DXNew= 8.4853D-01 5.5766D-01 Trust test= 1.03D+00 RLast= 1.86D-01 DXMaxT set to 5.58D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01030 0.01159 0.01234 0.01379 0.01644 Eigenvalues --- 0.01765 0.02101 0.02693 0.02833 0.02835 Eigenvalues --- 0.02836 0.02837 0.02876 0.03546 0.04420 Eigenvalues --- 0.05452 0.05854 0.07947 0.09617 0.11224 Eigenvalues --- 0.12408 0.13947 0.15476 0.16000 0.16000 Eigenvalues --- 0.16000 0.16002 0.16013 0.16659 0.20788 Eigenvalues --- 0.21007 0.23044 0.25487 0.30285 0.32646 Eigenvalues --- 0.34356 0.34730 0.34777 0.34832 0.34934 Eigenvalues --- 0.35962 0.35992 0.36035 0.36103 0.36441 Eigenvalues --- 0.49034 0.53156 0.56041 0.56425 0.82106 Eigenvalues --- 1.14612 RFO step: Lambda=-3.14954604D-04 EMin= 1.02976416D-02 Quartic linear search produced a step of 0.07031. Iteration 1 RMS(Cart)= 0.00944787 RMS(Int)= 0.00004354 Iteration 2 RMS(Cart)= 0.00004176 RMS(Int)= 0.00001878 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001878 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75553 0.00687 0.00241 0.00787 0.01031 2.76584 R2 2.75430 0.00828 0.00247 0.00863 0.01110 2.76540 R3 7.02728 -0.00012 0.00095 -0.01289 -0.01199 7.01529 R4 6.76318 -0.00026 -0.00001 -0.00019 -0.00021 6.76297 R5 6.97207 -0.00050 -0.00005 0.00503 0.00501 6.97708 R6 6.78687 0.00026 0.00043 0.02935 0.02982 6.81669 R7 6.99477 0.00104 0.00311 0.03086 0.03396 7.02873 R8 2.55427 0.00088 0.00042 0.00129 0.00172 2.55598 R9 2.74355 -0.00010 -0.00054 -0.00067 -0.00122 2.74233 R10 2.05317 -0.00010 -0.00007 -0.00038 -0.00045 2.05272 R11 2.76868 -0.00048 -0.00034 -0.00289 -0.00324 2.76545 R12 2.05392 0.00022 -0.00011 0.00061 0.00050 2.05442 R13 2.82914 0.00220 -0.00058 0.00752 0.00695 2.83609 R14 2.55595 0.00091 0.00033 0.00194 0.00226 2.55821 R15 2.76669 -0.00095 -0.00045 -0.00267 -0.00312 2.76357 R16 2.55409 0.00102 0.00027 0.00211 0.00238 2.55647 R17 2.55337 0.00001 0.00029 0.00020 0.00050 2.55386 R18 2.05353 0.00016 -0.00012 0.00042 0.00030 2.05383 R19 2.05233 0.00006 -0.00011 0.00013 0.00003 2.05236 R20 2.05170 -0.00079 0.00018 -0.00222 -0.00203 2.04967 R21 2.05291 -0.00010 0.00007 -0.00013 -0.00005 2.05286 R22 2.05230 -0.00005 0.00003 -0.00003 0.00000 2.05230 R23 2.05187 -0.00080 0.00019 -0.00226 -0.00207 2.04981 A1 2.06704 0.00113 -0.00636 0.00978 0.00338 2.07042 A2 1.85556 -0.00030 0.00103 0.00971 0.01064 1.86620 A3 1.66351 0.00031 -0.00091 0.00004 -0.00087 1.66264 A4 1.88078 0.00020 -0.00003 0.00077 0.00073 1.88151 A5 1.70653 -0.00006 0.00110 0.00170 0.00279 1.70933 A6 0.67920 0.00007 0.00001 0.00029 0.00029 0.67950 A7 1.54728 -0.00015 0.00027 -0.00246 -0.00217 1.54511 A8 1.89005 0.00011 -0.00009 -0.00305 -0.00317 1.88688 A9 1.76103 0.00062 -0.00065 0.00195 0.00127 1.76230 A10 1.49030 -0.00090 -0.00052 -0.00407 -0.00452 1.48578 A11 2.10717 -0.00024 -0.00031 -0.00032 -0.00062 2.10655 A12 2.10049 0.00019 -0.00041 -0.00085 -0.00126 2.09923 A13 2.07552 0.00005 0.00072 0.00116 0.00188 2.07740 A14 1.78882 0.00018 -0.00032 0.00225 0.00189 1.79070 A15 1.84276 0.00092 0.00039 0.00159 0.00192 1.84468 A16 1.57397 -0.00073 0.00039 -0.00446 -0.00404 1.56993 A17 2.13468 -0.00006 0.00025 0.00042 0.00066 2.13534 A18 2.11059 -0.00068 -0.00089 -0.00467 -0.00556 2.10503 A19 2.03792 0.00074 0.00064 0.00425 0.00489 2.04281 A20 1.56514 -0.00019 0.00032 -0.00007 0.00027 1.56541 A21 1.82664 -0.00015 -0.00059 -0.00161 -0.00221 1.82443 A22 2.04113 -0.00009 -0.00005 -0.00073 -0.00079 2.04034 A23 2.08385 -0.00081 0.00052 -0.00725 -0.00673 2.07712 A24 2.15817 0.00090 -0.00047 0.00797 0.00750 2.16567 A25 2.04298 -0.00014 0.00002 -0.00060 -0.00058 2.04240 A26 2.15826 0.00167 -0.00057 0.00735 0.00678 2.16504 A27 2.08193 -0.00153 0.00056 -0.00676 -0.00620 2.07573 A28 2.13701 0.00001 0.00017 -0.00015 0.00002 2.13704 A29 2.03982 0.00027 0.00034 0.00203 0.00237 2.04219 A30 2.10635 -0.00028 -0.00051 -0.00190 -0.00241 2.10393 A31 2.10250 0.00052 -0.00008 0.00118 0.00110 2.10360 A32 2.07429 0.00016 0.00077 0.00247 0.00324 2.07753 A33 2.10639 -0.00068 -0.00069 -0.00365 -0.00434 2.10205 A34 2.14968 -0.00002 -0.00048 -0.00022 -0.00070 2.14897 A35 2.10820 -0.00039 -0.00136 -0.00306 -0.00442 2.10378 A36 2.02530 0.00042 0.00184 0.00328 0.00512 2.03043 A37 2.10757 -0.00037 -0.00134 -0.00289 -0.00423 2.10334 A38 2.15016 -0.00002 -0.00050 -0.00021 -0.00071 2.14945 A39 2.02545 0.00039 0.00184 0.00309 0.00493 2.03038 D1 0.08130 -0.00040 0.00307 0.00151 0.00458 0.08588 D2 -2.01502 -0.00041 0.00222 0.00167 0.00388 -2.01113 D3 -1.59084 0.00008 0.00020 -0.00114 -0.00093 -1.59177 D4 2.59602 0.00007 -0.00065 -0.00098 -0.00163 2.59440 D5 -3.08706 -0.00001 0.00385 0.00667 0.01053 -3.07653 D6 2.15304 0.00031 -0.00345 0.01598 0.01254 2.16558 D7 -1.95120 0.00117 -0.00394 0.02402 0.02010 -1.93110 D8 0.01099 -0.00080 0.00269 0.00108 0.00375 0.01474 D9 2.18994 0.00006 0.00220 0.00912 0.01131 2.20125 D10 1.56137 -0.00021 -0.00012 -0.00093 -0.00106 1.56031 D11 -2.54286 0.00064 -0.00062 0.00712 0.00650 -2.53637 D12 1.07000 0.00034 -0.00344 0.01101 0.00756 1.07756 D13 0.00095 -0.00006 0.00003 0.00109 0.00113 0.00208 D14 3.14037 0.00001 0.00002 -0.00057 -0.00054 3.13983 D15 3.14023 0.00003 0.00004 0.00189 0.00194 -3.14102 D16 -0.00353 0.00010 0.00003 0.00023 0.00027 -0.00327 D17 1.23268 -0.00013 -0.00011 0.00519 0.00511 1.23779 D18 -1.90796 -0.00017 -0.00006 0.00469 0.00466 -1.90330 D19 1.57280 0.00061 0.00088 0.00384 0.00467 1.57748 D20 -1.56784 0.00057 0.00092 0.00335 0.00422 -1.56361 D21 0.01256 0.00001 0.00007 0.00123 0.00130 0.01387 D22 -3.12808 -0.00003 0.00012 0.00073 0.00085 -3.12722 D23 -3.12675 -0.00008 0.00007 0.00044 0.00051 -3.12624 D24 0.01579 -0.00012 0.00012 -0.00005 0.00006 0.01586 D25 -1.45468 -0.00010 0.00086 -0.00559 -0.00472 -1.45940 D26 1.67815 -0.00020 0.00050 -0.00755 -0.00703 1.67112 D27 -0.03082 0.00006 -0.00005 -0.00435 -0.00440 -0.03522 D28 3.10201 -0.00004 -0.00041 -0.00630 -0.00671 3.09530 D29 3.11286 -0.00001 -0.00004 -0.00274 -0.00277 3.11009 D30 -0.03750 -0.00011 -0.00040 -0.00470 -0.00508 -0.04258 D31 -1.21009 -0.00001 -0.00025 0.00709 0.00685 -1.20324 D32 1.93732 0.00003 -0.00038 0.00845 0.00809 1.94542 D33 0.04657 0.00002 -0.00004 0.00535 0.00531 0.05188 D34 -3.08920 0.00005 -0.00016 0.00671 0.00655 -3.08265 D35 -3.08585 0.00013 0.00034 0.00748 0.00783 -3.07802 D36 0.06157 0.00016 0.00022 0.00884 0.00907 0.07064 D37 -1.73576 0.00005 0.00018 0.00125 0.00143 -1.73434 D38 1.41006 0.00004 0.00010 0.00060 0.00069 1.41076 D39 -3.12926 0.00016 0.00036 0.00517 0.00553 -3.12372 D40 0.01656 0.00014 0.00028 0.00451 0.00480 0.02137 D41 0.00295 0.00004 -0.00002 0.00302 0.00300 0.00595 D42 -3.13441 0.00003 -0.00010 0.00236 0.00226 -3.13215 D43 -0.03599 -0.00007 0.00014 -0.00343 -0.00328 -0.03927 D44 3.11086 0.00004 0.00017 -0.00041 -0.00024 3.11062 D45 3.10005 -0.00009 0.00025 -0.00468 -0.00441 3.09564 D46 -0.03629 0.00003 0.00028 -0.00166 -0.00137 -0.03766 D47 -3.13201 0.00002 0.00034 0.00053 0.00088 -3.13113 D48 0.01199 0.00008 0.00048 0.00285 0.00333 0.01532 D49 0.01553 0.00005 0.00022 0.00190 0.00212 0.01766 D50 -3.12366 0.00011 0.00035 0.00422 0.00458 -3.11908 D51 0.00626 0.00007 -0.00017 0.00013 -0.00004 0.00621 D52 -3.13631 0.00011 -0.00021 0.00064 0.00042 -3.13589 D53 -3.14078 -0.00005 -0.00019 -0.00299 -0.00317 3.13923 D54 -0.00016 -0.00001 -0.00024 -0.00248 -0.00271 -0.00288 Item Value Threshold Converged? Maximum Force 0.008283 0.000450 NO RMS Force 0.001117 0.000300 NO Maximum Displacement 0.032913 0.001800 NO RMS Displacement 0.009449 0.001200 NO Predicted change in Energy=-1.702869D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.745054 0.464847 -1.288398 2 8 0 -2.856173 0.518077 -0.337205 3 8 0 -1.418123 -0.817260 -1.913547 4 6 0 -0.270248 -0.379743 2.012063 5 6 0 0.279122 0.800115 1.643867 6 6 0 1.361010 0.887635 0.662322 7 6 0 1.877958 -0.406105 0.104303 8 6 0 1.210131 -1.631827 0.540516 9 6 0 0.201584 -1.627191 1.440081 10 1 0 -1.072653 -0.405614 2.743787 11 1 0 -0.076562 1.733941 2.072065 12 1 0 1.565214 -2.566102 0.113590 13 1 0 -0.267970 -2.557806 1.745046 14 6 0 1.824354 2.107814 0.303011 15 1 0 2.611681 2.250868 -0.429169 16 1 0 1.413503 3.008144 0.751022 17 6 0 2.915387 -0.497812 -0.759103 18 1 0 3.236169 -1.464934 -1.134917 19 1 0 3.472165 0.363972 -1.111133 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.463621 0.000000 3 O 1.463384 2.517135 0.000000 4 C 3.712334 3.607235 4.113326 0.000000 5 C 3.578808 3.719444 4.260485 1.352568 0.000000 6 C 3.692112 4.349743 4.155159 2.467600 1.463411 7 C 3.977988 4.843659 3.886505 2.873157 2.526163 8 C 4.058829 4.682661 3.686959 2.434068 2.828163 9 C 3.951028 4.136520 3.811333 1.451177 2.437079 10 H 4.179514 3.677861 4.688237 1.086252 2.119175 11 H 3.960704 3.874164 4.918691 2.123388 1.087151 12 H 4.702138 5.409624 4.008496 3.428306 3.914996 13 H 4.529900 4.527209 4.211610 2.194371 3.403702 14 C 4.239410 4.984423 4.897229 3.673711 2.428109 15 H 4.786364 5.736589 5.277888 4.602743 3.441365 16 H 4.539171 5.061108 5.454517 3.987859 2.638065 17 C 4.788171 5.875452 4.496009 4.223928 3.795889 18 H 5.344174 6.456416 4.763211 4.834881 4.647172 19 H 5.221205 6.377349 5.094517 4.930834 4.239784 6 7 8 9 10 6 C 0.000000 7 C 1.500794 0.000000 8 C 2.526913 1.462419 0.000000 9 C 2.876374 2.466897 1.351445 0.000000 10 H 3.453651 3.958912 3.401339 2.194444 0.000000 11 H 2.184085 3.503147 3.915306 3.431323 2.453794 12 H 3.503014 2.182540 1.086839 2.121466 4.306273 13 H 3.961936 3.453529 2.119696 1.086062 2.505381 14 C 1.353746 2.522330 3.797183 4.228069 4.546136 15 H 2.148007 2.807569 4.240278 4.933761 5.540655 16 H 2.123012 3.505861 4.649194 4.840442 4.669671 17 C 2.521110 1.352826 2.425469 3.671053 5.308785 18 H 3.504407 2.121679 2.634342 3.983170 5.893424 19 H 2.806482 2.147510 3.439180 4.601100 6.008997 11 12 13 14 15 11 H 0.000000 12 H 5.002142 0.000000 13 H 4.308443 2.454033 0.000000 14 C 2.623512 4.684925 5.312748 0.000000 15 H 3.708104 4.959121 6.011900 1.084637 0.000000 16 H 2.364116 5.612624 5.898749 1.086327 1.844437 17 C 4.684869 2.619616 4.544018 3.017901 2.785019 18 H 5.611749 2.358693 4.665570 4.101876 3.833438 19 H 4.960145 3.704287 5.539238 2.784973 2.183091 16 17 18 19 16 H 0.000000 17 C 4.102177 0.000000 18 H 5.185296 1.086030 0.000000 19 H 3.833713 1.084711 1.844222 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 16 0 2.151826 -0.736777 0.009179 2 8 0 2.889624 0.362762 0.632760 3 8 0 1.993002 -0.738427 -1.445560 4 6 0 -0.361521 1.925488 0.623071 5 6 0 -0.707249 0.888868 1.420149 6 6 0 -1.401350 -0.293923 0.909464 7 6 0 -1.762014 -0.293468 -0.547349 8 6 0 -1.328900 0.857573 -1.338669 9 6 0 -0.673012 1.906246 -0.794151 10 1 0 0.153747 2.787132 1.037812 11 1 0 -0.471741 0.904052 2.481376 12 1 0 -1.564279 0.843835 -2.399624 13 1 0 -0.370916 2.747029 -1.411688 14 6 0 -1.667085 -1.315969 1.756480 15 1 0 -2.162865 -2.229384 1.446139 16 1 0 -1.387508 -1.251448 2.804229 17 6 0 -2.460837 -1.279683 -1.154940 18 1 0 -2.682096 -1.225099 -2.216791 19 1 0 -2.832749 -2.153161 -0.630235 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2600138 0.6608704 0.6495888 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 655.8501570744 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= 4.83D-04 NBF= 185 NBsUse= 185 1.00D-06 EigRej= -1.00D+00 NBFU= 185 Initial guess from the checkpoint file: "H:\Trans_states_complab\tut_ex3_xyl_chel\extra_endo_reactants_B3LYPmin.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999962 -0.008634 -0.000945 0.000811 Ang= -1.00 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) = -858.196065150 A.U. after 13 cycles NFock= 13 Conv=0.65D-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 16 0.000522092 0.000282269 0.001209689 2 8 -0.001565295 0.000542615 -0.000151740 3 8 0.000384935 -0.000820166 -0.000774714 4 6 0.000342620 -0.000335366 0.000372140 5 6 0.000568513 -0.000044616 -0.000158171 6 6 0.000556318 -0.000230075 -0.000245144 7 6 -0.000067800 0.000328053 0.000058194 8 6 -0.000094731 0.000095946 0.000029019 9 6 -0.000073290 0.000091240 0.000154532 10 1 -0.000379406 0.000056339 -0.000340154 11 1 -0.000242672 -0.000073651 0.000034173 12 1 -0.000032424 -0.000035165 -0.000011666 13 1 -0.000077526 -0.000061193 0.000004175 14 6 -0.000042745 -0.000188449 -0.000197034 15 1 0.000031808 -0.000052022 -0.000120953 16 1 0.000130120 -0.000128358 -0.000066409 17 6 0.000041440 0.000302975 0.000186577 18 1 -0.000032551 0.000161091 -0.000007595 19 1 0.000030596 0.000108535 0.000025081 ------------------------------------------------------------------- Cartesian Forces: Max 0.001565295 RMS 0.000373675 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001135635 RMS 0.000256307 Search for a local minimum. Step number 4 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 2 3 4 DE= -1.96D-04 DEPred=-1.70D-04 R= 1.15D+00 TightC=F SS= 1.41D+00 RLast= 6.94D-02 DXNew= 9.3787D-01 2.0818D-01 Trust test= 1.15D+00 RLast= 6.94D-02 DXMaxT set to 5.58D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00895 0.01133 0.01232 0.01376 0.01642 Eigenvalues --- 0.01764 0.02098 0.02669 0.02786 0.02835 Eigenvalues --- 0.02836 0.02837 0.02877 0.03064 0.04385 Eigenvalues --- 0.05442 0.05765 0.07955 0.09568 0.11760 Eigenvalues --- 0.12435 0.13937 0.15643 0.16000 0.16000 Eigenvalues --- 0.16000 0.16004 0.16059 0.16608 0.20797 Eigenvalues --- 0.21074 0.23029 0.26945 0.30293 0.33216 Eigenvalues --- 0.34726 0.34770 0.34831 0.34932 0.35607 Eigenvalues --- 0.35969 0.35993 0.36056 0.36198 0.38031 Eigenvalues --- 0.49035 0.52884 0.56421 0.56742 0.80284 Eigenvalues --- 1.14421 RFO step: Lambda=-8.88706459D-05 EMin= 8.94810600D-03 Quartic linear search produced a step of 0.19886. Iteration 1 RMS(Cart)= 0.00926292 RMS(Int)= 0.00005605 Iteration 2 RMS(Cart)= 0.00004958 RMS(Int)= 0.00002334 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002334 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76584 0.00074 0.00205 0.00254 0.00463 2.77047 R2 2.76540 0.00114 0.00221 0.00288 0.00509 2.77048 R3 7.01529 -0.00049 -0.00238 -0.01538 -0.01781 6.99749 R4 6.76297 -0.00039 -0.00004 -0.00128 -0.00133 6.76164 R5 6.97708 0.00006 0.00100 0.00765 0.00868 6.98576 R6 6.81669 0.00051 0.00593 0.03038 0.03633 6.85302 R7 7.02873 0.00059 0.00675 0.03397 0.04070 7.06943 R8 2.55598 0.00026 0.00034 0.00078 0.00112 2.55710 R9 2.74233 -0.00010 -0.00024 -0.00048 -0.00072 2.74160 R10 2.05272 0.00005 -0.00009 0.00008 -0.00001 2.05271 R11 2.76545 0.00025 -0.00064 -0.00012 -0.00077 2.76468 R12 2.05442 0.00003 0.00010 0.00005 0.00015 2.05457 R13 2.83609 -0.00102 0.00138 -0.00321 -0.00183 2.83426 R14 2.55821 -0.00019 0.00045 -0.00009 0.00036 2.55857 R15 2.76357 0.00025 -0.00062 0.00024 -0.00038 2.76319 R16 2.55647 -0.00014 0.00047 0.00001 0.00048 2.55695 R17 2.55386 0.00026 0.00010 0.00062 0.00072 2.55458 R18 2.05383 0.00002 0.00006 0.00001 0.00007 2.05390 R19 2.05236 0.00009 0.00001 0.00024 0.00024 2.05260 R20 2.04967 0.00010 -0.00040 0.00034 -0.00007 2.04960 R21 2.05286 -0.00018 -0.00001 -0.00048 -0.00049 2.05237 R22 2.05230 -0.00015 0.00000 -0.00039 -0.00039 2.05191 R23 2.04981 0.00009 -0.00041 0.00032 -0.00009 2.04972 A1 2.07042 0.00037 0.00067 0.00150 0.00207 2.07249 A2 1.86620 0.00031 0.00212 0.01214 0.01418 1.88038 A3 1.66264 0.00012 -0.00017 -0.00172 -0.00190 1.66074 A4 1.88151 0.00009 0.00015 0.00079 0.00093 1.88244 A5 1.70933 0.00003 0.00056 0.00366 0.00420 1.71353 A6 0.67950 0.00012 0.00006 0.00057 0.00062 0.68011 A7 1.54511 -0.00001 -0.00043 -0.00186 -0.00227 1.54284 A8 1.88688 -0.00018 -0.00063 -0.00397 -0.00464 1.88224 A9 1.76230 0.00018 0.00025 0.00150 0.00171 1.76401 A10 1.48578 -0.00029 -0.00090 -0.00417 -0.00500 1.48079 A11 2.10655 -0.00020 -0.00012 -0.00071 -0.00083 2.10573 A12 2.09923 0.00011 -0.00025 0.00041 0.00016 2.09939 A13 2.07740 0.00009 0.00037 0.00030 0.00066 2.07807 A14 1.79070 -0.00006 0.00037 0.00097 0.00129 1.79200 A15 1.84468 0.00021 0.00038 0.00172 0.00203 1.84671 A16 1.56993 -0.00027 -0.00080 -0.00355 -0.00431 1.56562 A17 2.13534 0.00013 0.00013 0.00036 0.00048 2.13582 A18 2.10503 -0.00023 -0.00111 -0.00177 -0.00289 2.10214 A19 2.04281 0.00011 0.00097 0.00141 0.00240 2.04521 A20 1.56541 0.00008 0.00005 0.00081 0.00089 1.56630 A21 1.82443 0.00012 -0.00044 -0.00045 -0.00090 1.82353 A22 2.04034 0.00004 -0.00016 0.00019 0.00003 2.04037 A23 2.07712 0.00035 -0.00134 0.00289 0.00155 2.07867 A24 2.16567 -0.00039 0.00149 -0.00312 -0.00163 2.16404 A25 2.04240 0.00008 -0.00012 0.00015 0.00003 2.04243 A26 2.16504 -0.00090 0.00135 -0.00370 -0.00236 2.16268 A27 2.07573 0.00081 -0.00123 0.00355 0.00231 2.07804 A28 2.13704 0.00005 0.00000 0.00010 0.00010 2.13714 A29 2.04219 0.00001 0.00047 0.00049 0.00097 2.04316 A30 2.10393 -0.00006 -0.00048 -0.00061 -0.00109 2.10284 A31 2.10360 -0.00010 0.00022 -0.00031 -0.00010 2.10350 A32 2.07753 0.00003 0.00065 0.00055 0.00119 2.07873 A33 2.10205 0.00007 -0.00086 -0.00024 -0.00110 2.10095 A34 2.14897 -0.00012 -0.00014 -0.00111 -0.00125 2.14772 A35 2.10378 0.00011 -0.00088 -0.00003 -0.00091 2.10287 A36 2.03043 0.00002 0.00102 0.00114 0.00216 2.03259 A37 2.10334 0.00011 -0.00084 0.00003 -0.00081 2.10253 A38 2.14945 -0.00012 -0.00014 -0.00108 -0.00122 2.14823 A39 2.03038 0.00001 0.00098 0.00106 0.00204 2.03242 D1 0.08588 0.00003 0.00091 0.00786 0.00876 0.09464 D2 -2.01113 -0.00004 0.00077 0.00885 0.00960 -2.00154 D3 -1.59177 0.00014 -0.00019 -0.00008 -0.00024 -1.59202 D4 2.59440 0.00007 -0.00032 0.00092 0.00059 2.59499 D5 -3.07653 0.00002 0.00209 0.01000 0.01209 -3.06444 D6 2.16558 0.00043 0.00249 0.01506 0.01760 2.18318 D7 -1.93110 0.00007 0.00400 0.01196 0.01601 -1.91509 D8 0.01474 -0.00010 0.00075 0.00728 0.00799 0.02273 D9 2.20125 -0.00046 0.00225 0.00419 0.00640 2.20765 D10 1.56031 0.00007 -0.00021 0.00007 -0.00016 1.56016 D11 -2.53637 -0.00029 0.00129 -0.00302 -0.00175 -2.53811 D12 1.07756 0.00013 0.00150 0.00898 0.01045 1.08800 D13 0.00208 0.00001 0.00023 0.00137 0.00160 0.00369 D14 3.13983 -0.00004 -0.00011 -0.00097 -0.00108 3.13876 D15 -3.14102 0.00015 0.00039 0.00196 0.00236 -3.13866 D16 -0.00327 0.00009 0.00005 -0.00038 -0.00032 -0.00359 D17 1.23779 0.00006 0.00102 0.00533 0.00638 1.24417 D18 -1.90330 0.00007 0.00093 0.00543 0.00639 -1.89691 D19 1.57748 0.00009 0.00093 0.00365 0.00453 1.58201 D20 -1.56361 0.00010 0.00084 0.00375 0.00454 -1.55907 D21 0.01387 0.00000 0.00026 0.00030 0.00056 0.01442 D22 -3.12722 0.00001 0.00017 0.00039 0.00057 -3.12665 D23 -3.12624 -0.00013 0.00010 -0.00029 -0.00019 -3.12643 D24 0.01586 -0.00013 0.00001 -0.00019 -0.00018 0.01568 D25 -1.45940 -0.00014 -0.00094 -0.00462 -0.00554 -1.46494 D26 1.67112 -0.00019 -0.00140 -0.00811 -0.00949 1.66162 D27 -0.03522 -0.00003 -0.00087 -0.00417 -0.00505 -0.04027 D28 3.09530 -0.00007 -0.00133 -0.00766 -0.00901 3.08629 D29 3.11009 0.00002 -0.00055 -0.00190 -0.00244 3.10764 D30 -0.04258 -0.00002 -0.00101 -0.00539 -0.00640 -0.04898 D31 -1.20324 0.00018 0.00136 0.00823 0.00960 -1.19364 D32 1.94542 0.00018 0.00161 0.00953 0.01115 1.95656 D33 0.05188 0.00002 0.00106 0.00520 0.00626 0.05814 D34 -3.08265 0.00002 0.00130 0.00651 0.00781 -3.07484 D35 -3.07802 0.00006 0.00156 0.00885 0.01041 -3.06761 D36 0.07064 0.00006 0.00180 0.01015 0.01196 0.08259 D37 -1.73434 0.00000 0.00028 0.00093 0.00120 -1.73314 D38 1.41076 -0.00001 0.00014 0.00044 0.00057 1.41132 D39 -3.12372 0.00008 0.00110 0.00418 0.00529 -3.11843 D40 0.02137 0.00007 0.00096 0.00370 0.00466 0.02603 D41 0.00595 0.00004 0.00060 0.00045 0.00105 0.00700 D42 -3.13215 0.00003 0.00045 -0.00004 0.00042 -3.13173 D43 -0.03927 -0.00001 -0.00065 -0.00388 -0.00452 -0.04379 D44 3.11062 -0.00002 -0.00005 -0.00242 -0.00247 3.10815 D45 3.09564 -0.00002 -0.00088 -0.00514 -0.00602 3.08962 D46 -0.03766 -0.00003 -0.00027 -0.00368 -0.00396 -0.04162 D47 -3.13113 0.00004 0.00017 0.00104 0.00121 -3.12992 D48 0.01532 0.00002 0.00066 0.00079 0.00145 0.01677 D49 0.01766 0.00004 0.00042 0.00238 0.00280 0.02045 D50 -3.11908 0.00002 0.00091 0.00213 0.00304 -3.11604 D51 0.00621 -0.00001 -0.00001 0.00107 0.00105 0.00726 D52 -3.13589 -0.00002 0.00008 0.00097 0.00104 -3.13485 D53 3.13923 0.00000 -0.00063 -0.00044 -0.00107 3.13816 D54 -0.00288 0.00000 -0.00054 -0.00054 -0.00108 -0.00396 Item Value Threshold Converged? Maximum Force 0.001136 0.000450 NO RMS Force 0.000256 0.000300 YES Maximum Displacement 0.037287 0.001800 NO RMS Displacement 0.009274 0.001200 NO Predicted change in Energy=-4.919926D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.751473 0.458600 -1.279029 2 8 0 -2.875904 0.533262 -0.341242 3 8 0 -1.435046 -0.831642 -1.899135 4 6 0 -0.269730 -0.380397 2.009143 5 6 0 0.283524 0.799347 1.644242 6 6 0 1.364867 0.887143 0.662728 7 6 0 1.882016 -0.405617 0.105230 8 6 0 1.209827 -1.630820 0.535486 9 6 0 0.199742 -1.626788 1.433896 10 1 0 -1.073309 -0.405966 2.739580 11 1 0 -0.072682 1.731656 2.075510 12 1 0 1.563181 -2.565224 0.107314 13 1 0 -0.271774 -2.558012 1.734401 14 6 0 1.825842 2.106895 0.298237 15 1 0 2.609629 2.247295 -0.438191 16 1 0 1.415705 3.007323 0.746076 17 6 0 2.925364 -0.494529 -0.751708 18 1 0 3.246704 -1.460447 -1.129536 19 1 0 3.485012 0.368939 -1.094801 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.466071 0.000000 3 O 1.466077 2.523106 0.000000 4 C 3.702911 3.626462 4.103196 0.000000 5 C 3.578105 3.740981 4.262527 1.353159 0.000000 6 C 3.696707 4.372337 4.166159 2.468076 1.463004 7 C 3.983125 4.870178 3.898959 2.873244 2.525009 8 C 4.053078 4.705859 3.682584 2.433991 2.827205 9 C 3.939041 4.156505 3.796563 1.450794 2.436678 10 H 4.166125 3.690931 4.672231 1.086246 2.119797 11 H 3.961305 3.890360 4.921823 2.122264 1.087233 12 H 4.695997 5.432062 4.002563 3.427825 3.914078 13 H 4.513338 4.543761 4.187618 2.194879 3.404166 14 C 4.242856 4.999168 4.908853 3.674949 2.429024 15 H 4.788073 5.747903 5.289008 4.602707 3.441488 16 H 4.541812 5.071603 5.464575 3.989070 2.638881 17 C 4.802013 5.905891 4.521439 4.224210 3.793944 18 H 5.356012 6.487111 4.786070 4.835609 4.645529 19 H 5.240492 6.407504 5.127896 4.928900 4.235225 6 7 8 9 10 6 C 0.000000 7 C 1.499825 0.000000 8 C 2.525938 1.462217 0.000000 9 C 2.876120 2.467116 1.351825 0.000000 10 H 3.454004 3.959008 3.401619 2.194511 0.000000 11 H 2.185338 3.502967 3.914428 3.430019 2.451871 12 H 3.502378 2.183017 1.086877 2.121190 4.306077 13 H 3.961839 3.453378 2.119488 1.086190 2.506820 14 C 1.353938 2.520540 3.795560 4.227803 4.547495 15 H 2.147433 2.804045 4.236421 4.931611 5.540943 16 H 2.122427 3.503753 4.647484 4.840109 4.671166 17 C 2.518888 1.353079 2.427157 3.672586 5.309079 18 H 3.502099 2.121246 2.636321 3.985326 5.894446 19 H 2.802224 2.146999 3.439961 4.601112 6.006766 11 12 13 14 15 11 H 0.000000 12 H 5.001302 0.000000 13 H 4.307812 2.452453 0.000000 14 C 2.627527 4.683390 5.312619 0.000000 15 H 3.712056 4.955095 6.009460 1.084601 0.000000 16 H 2.368547 5.610976 5.898926 1.086068 1.845423 17 C 4.683731 2.623212 4.545371 3.013095 2.777693 18 H 5.610718 2.363171 4.667598 4.096744 3.825072 19 H 4.956314 3.707806 5.539392 2.777388 2.173856 16 17 18 19 16 H 0.000000 17 C 4.096998 0.000000 18 H 5.179908 1.085822 0.000000 19 H 3.825170 1.084664 1.845170 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 16 0 2.148636 -0.737075 -0.046456 2 8 0 2.910902 0.293333 0.665284 3 8 0 1.996086 -0.623275 -1.500127 4 6 0 -0.351934 1.873503 0.755781 5 6 0 -0.707081 0.786344 1.478966 6 6 0 -1.407628 -0.353528 0.887099 7 6 0 -1.770276 -0.248046 -0.564395 8 6 0 -1.325790 0.950195 -1.274839 9 6 0 -0.661822 1.953996 -0.659243 10 1 0 0.169994 2.699995 1.229526 11 1 0 -0.470838 0.728389 2.538639 12 1 0 -1.560427 1.012562 -2.334252 13 1 0 -0.352628 2.832221 -1.218643 14 6 0 -1.674004 -1.434794 1.657201 15 1 0 -2.170455 -2.322140 1.279693 16 1 0 -1.393493 -1.446604 2.706351 17 6 0 -2.482684 -1.183125 -1.234415 18 1 0 -2.704690 -1.054620 -2.289502 19 1 0 -2.864238 -2.084326 -0.766709 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2641725 0.6572862 0.6477758 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 655.4269371864 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= 4.84D-04 NBF= 185 NBsUse= 185 1.00D-06 EigRej= -1.00D+00 NBFU= 185 Initial guess from the checkpoint file: "H:\Trans_states_complab\tut_ex3_xyl_chel\extra_endo_reactants_B3LYPmin.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999348 -0.036043 -0.000380 0.001910 Ang= -4.14 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) = -858.196141889 A.U. after 13 cycles NFock= 13 Conv=0.50D-08 -V/T= 2.0068 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 16 -0.000631516 -0.001827438 0.001596320 2 8 0.000579558 0.000040395 -0.002017406 3 8 -0.000570573 0.001797940 0.000782224 4 6 0.000609133 0.000001220 0.000130639 5 6 -0.000033713 -0.000196075 0.000296827 6 6 0.000475708 0.000232825 -0.000407717 7 6 0.000274288 0.000235946 -0.000161184 8 6 -0.000181166 -0.000103958 0.000144830 9 6 0.000171896 -0.000170702 -0.000154651 10 1 -0.000346820 0.000068602 -0.000321595 11 1 -0.000036823 0.000042190 -0.000133945 12 1 0.000017403 0.000028222 -0.000066141 13 1 -0.000089836 0.000063770 0.000044016 14 6 -0.000284078 -0.000510190 0.000120010 15 1 -0.000012305 0.000128186 -0.000061307 16 1 0.000167839 0.000099404 -0.000095503 17 6 -0.000363111 -0.000002865 0.000475552 18 1 0.000121710 0.000104415 -0.000136612 19 1 0.000132407 -0.000031886 -0.000034356 ------------------------------------------------------------------- Cartesian Forces: Max 0.002017406 RMS 0.000550036 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002036347 RMS 0.000302260 Search for a local minimum. Step number 5 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 DE= -7.67D-05 DEPred=-4.92D-05 R= 1.56D+00 TightC=F SS= 1.41D+00 RLast= 7.75D-02 DXNew= 9.3787D-01 2.3264D-01 Trust test= 1.56D+00 RLast= 7.75D-02 DXMaxT set to 5.58D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00337 0.01116 0.01228 0.01374 0.01641 Eigenvalues --- 0.01765 0.02094 0.02254 0.02712 0.02835 Eigenvalues --- 0.02837 0.02837 0.02870 0.02884 0.04376 Eigenvalues --- 0.05439 0.05665 0.07963 0.09608 0.11594 Eigenvalues --- 0.12119 0.13805 0.15981 0.16000 0.16000 Eigenvalues --- 0.16000 0.16021 0.16091 0.17069 0.20802 Eigenvalues --- 0.21127 0.22973 0.27286 0.30305 0.33543 Eigenvalues --- 0.34722 0.34767 0.34832 0.34935 0.35513 Eigenvalues --- 0.35965 0.35993 0.36047 0.36363 0.38737 Eigenvalues --- 0.49097 0.53444 0.56418 0.56879 1.13303 Eigenvalues --- 1.39486 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 RFO step: Lambda=-2.13450339D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.27954 -1.27954 Iteration 1 RMS(Cart)= 0.02711737 RMS(Int)= 0.00044889 Iteration 2 RMS(Cart)= 0.00040584 RMS(Int)= 0.00019246 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00019246 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77047 -0.00193 0.00592 0.00066 0.00694 2.77742 R2 2.77048 -0.00204 0.00651 0.00087 0.00738 2.77786 R3 6.99749 -0.00062 -0.02279 -0.03266 -0.05570 6.94179 R4 6.76164 -0.00042 -0.00170 -0.00554 -0.00732 6.75432 R5 6.98576 0.00019 0.01111 0.01320 0.02463 7.01039 R6 6.85302 0.00059 0.04649 0.05426 0.10089 6.95391 R7 7.06943 0.00042 0.05208 0.06050 0.11236 7.18179 R8 2.55710 -0.00007 0.00143 0.00031 0.00171 2.55881 R9 2.74160 0.00011 -0.00093 0.00015 -0.00078 2.74082 R10 2.05271 0.00004 -0.00001 0.00003 0.00001 2.05272 R11 2.76468 0.00022 -0.00099 -0.00056 -0.00161 2.76307 R12 2.05457 0.00000 0.00020 0.00013 0.00033 2.05490 R13 2.83426 -0.00023 -0.00234 0.00145 -0.00088 2.83338 R14 2.55857 -0.00029 0.00046 -0.00012 0.00034 2.55892 R15 2.76319 0.00019 -0.00049 -0.00052 -0.00102 2.76217 R16 2.55695 -0.00028 0.00061 -0.00007 0.00055 2.55749 R17 2.55458 -0.00002 0.00092 -0.00007 0.00083 2.55541 R18 2.05390 0.00001 0.00009 0.00012 0.00022 2.05411 R19 2.05260 0.00000 0.00031 -0.00005 0.00026 2.05286 R20 2.04960 0.00005 -0.00009 -0.00047 -0.00056 2.04904 R21 2.05237 -0.00002 -0.00063 -0.00006 -0.00069 2.05168 R22 2.05191 -0.00001 -0.00050 0.00001 -0.00049 2.05141 R23 2.04972 0.00005 -0.00011 -0.00046 -0.00057 2.04915 A1 2.07249 -0.00010 0.00265 0.00049 0.00225 2.07474 A2 1.88038 0.00055 0.01815 0.02308 0.04078 1.92116 A3 1.66074 0.00008 -0.00243 -0.00400 -0.00646 1.65428 A4 1.88244 0.00011 0.00119 0.00139 0.00247 1.88490 A5 1.71353 0.00010 0.00538 0.00715 0.01239 1.72592 A6 0.68011 0.00004 0.00079 0.00089 0.00155 0.68166 A7 1.54284 0.00014 -0.00290 -0.00309 -0.00576 1.53709 A8 1.88224 -0.00033 -0.00593 -0.00773 -0.01400 1.86824 A9 1.76401 -0.00003 0.00219 0.00233 0.00413 1.76814 A10 1.48079 -0.00006 -0.00639 -0.00740 -0.01325 1.46754 A11 2.10573 0.00004 -0.00106 0.00024 -0.00074 2.10498 A12 2.09939 -0.00007 0.00021 -0.00027 -0.00003 2.09936 A13 2.07807 0.00003 0.00085 0.00003 0.00078 2.07884 A14 1.79200 -0.00019 0.00166 0.00132 0.00260 1.79460 A15 1.84671 -0.00011 0.00259 0.00326 0.00528 1.85199 A16 1.56562 -0.00002 -0.00551 -0.00575 -0.01088 1.55474 A17 2.13582 -0.00002 0.00061 -0.00039 0.00016 2.13598 A18 2.10214 0.00008 -0.00369 -0.00033 -0.00408 2.09806 A19 2.04521 -0.00006 0.00307 0.00070 0.00386 2.04907 A20 1.56630 0.00017 0.00114 0.00249 0.00384 1.57015 A21 1.82353 0.00004 -0.00115 -0.00010 -0.00136 1.82217 A22 2.04037 0.00000 0.00004 -0.00023 -0.00025 2.04011 A23 2.07867 0.00011 0.00199 -0.00135 0.00069 2.07936 A24 2.16404 -0.00011 -0.00209 0.00153 -0.00060 2.16344 A25 2.04243 0.00003 0.00004 0.00005 0.00008 2.04251 A26 2.16268 -0.00019 -0.00302 0.00128 -0.00173 2.16095 A27 2.07804 0.00016 0.00296 -0.00137 0.00159 2.07963 A28 2.13714 0.00000 0.00013 -0.00041 -0.00033 2.13681 A29 2.04316 -0.00006 0.00124 0.00035 0.00160 2.04475 A30 2.10284 0.00006 -0.00139 0.00003 -0.00134 2.10150 A31 2.10350 -0.00005 -0.00012 0.00020 0.00003 2.10353 A32 2.07873 -0.00009 0.00153 -0.00002 0.00153 2.08026 A33 2.10095 0.00014 -0.00140 -0.00018 -0.00156 2.09940 A34 2.14772 0.00002 -0.00160 -0.00002 -0.00162 2.14610 A35 2.10287 0.00021 -0.00116 0.00070 -0.00047 2.10241 A36 2.03259 -0.00023 0.00277 -0.00067 0.00209 2.03468 A37 2.10253 0.00020 -0.00104 0.00071 -0.00034 2.10219 A38 2.14823 0.00002 -0.00156 -0.00006 -0.00163 2.14660 A39 2.03242 -0.00022 0.00261 -0.00065 0.00195 2.03437 D1 0.09464 0.00011 0.01121 0.01533 0.02648 0.12112 D2 -2.00154 0.00008 0.01228 0.01760 0.02968 -1.97185 D3 -1.59202 0.00006 -0.00031 -0.00093 -0.00109 -1.59310 D4 2.59499 0.00002 0.00076 0.00134 0.00212 2.59711 D5 -3.06444 -0.00001 0.01547 0.01804 0.03349 -3.03095 D6 2.18318 0.00010 0.02252 0.02678 0.04980 2.23298 D7 -1.91509 0.00004 0.02049 0.02914 0.05013 -1.86496 D8 0.02273 -0.00005 0.01023 0.01386 0.02377 0.04651 D9 2.20765 -0.00011 0.00819 0.01622 0.02411 2.23176 D10 1.56016 -0.00004 -0.00020 -0.00125 -0.00166 1.55850 D11 -2.53811 -0.00010 -0.00223 0.00111 -0.00132 -2.53943 D12 1.08800 0.00000 0.01337 0.01700 0.03007 1.11808 D13 0.00369 0.00002 0.00205 0.00158 0.00368 0.00736 D14 3.13876 -0.00007 -0.00138 -0.00242 -0.00379 3.13496 D15 -3.13866 0.00016 0.00302 0.00277 0.00589 -3.13277 D16 -0.00359 0.00008 -0.00041 -0.00122 -0.00158 -0.00517 D17 1.24417 0.00017 0.00816 0.01153 0.01990 1.26407 D18 -1.89691 0.00018 0.00817 0.01064 0.01905 -1.87786 D19 1.58201 -0.00005 0.00579 0.00809 0.01346 1.59546 D20 -1.55907 -0.00005 0.00581 0.00720 0.01261 -1.54647 D21 0.01442 0.00001 0.00071 0.00198 0.00271 0.01713 D22 -3.12665 0.00002 0.00073 0.00109 0.00186 -3.12479 D23 -3.12643 -0.00013 -0.00024 0.00080 0.00052 -3.12591 D24 0.01568 -0.00012 -0.00023 -0.00009 -0.00033 0.01535 D25 -1.46494 -0.00007 -0.00709 -0.00909 -0.01598 -1.48092 D26 1.66162 -0.00009 -0.01215 -0.01283 -0.02481 1.63682 D27 -0.04027 -0.00004 -0.00646 -0.00825 -0.01477 -0.05504 D28 3.08629 -0.00006 -0.01153 -0.01199 -0.02360 3.06269 D29 3.10764 0.00004 -0.00313 -0.00437 -0.00747 3.10017 D30 -0.04898 0.00002 -0.00819 -0.00812 -0.01630 -0.06528 D31 -1.19364 0.00020 0.01228 0.01719 0.02951 -1.16413 D32 1.95656 0.00021 0.01426 0.02151 0.03580 1.99236 D33 0.05814 0.00003 0.00801 0.01128 0.01931 0.07745 D34 -3.07484 0.00004 0.00999 0.01560 0.02559 -3.04925 D35 -3.06761 0.00005 0.01332 0.01525 0.02859 -3.03902 D36 0.08259 0.00006 0.01530 0.01957 0.03487 0.11747 D37 -1.73314 -0.00011 0.00153 -0.00001 0.00139 -1.73175 D38 1.41132 -0.00011 0.00072 -0.00101 -0.00041 1.41091 D39 -3.11843 0.00012 0.00677 0.00768 0.01452 -3.10391 D40 0.02603 0.00011 0.00597 0.00668 0.01272 0.03875 D41 0.00700 0.00009 0.00134 0.00363 0.00503 0.01203 D42 -3.13173 0.00008 0.00054 0.00264 0.00323 -3.12850 D43 -0.04379 0.00000 -0.00579 -0.00846 -0.01421 -0.05800 D44 3.10815 -0.00003 -0.00315 -0.00501 -0.00818 3.09998 D45 3.08962 -0.00001 -0.00770 -0.01255 -0.02020 3.06942 D46 -0.04162 -0.00004 -0.00506 -0.00910 -0.01417 -0.05579 D47 -3.12992 0.00003 0.00155 0.00092 0.00248 -3.12744 D48 0.01677 0.00005 0.00186 0.00314 0.00500 0.02177 D49 0.02045 0.00004 0.00358 0.00531 0.00889 0.02935 D50 -3.11604 0.00006 0.00389 0.00753 0.01141 -3.10463 D51 0.00726 -0.00002 0.00134 0.00178 0.00306 0.01032 D52 -3.13485 -0.00003 0.00133 0.00268 0.00392 -3.13094 D53 3.13816 0.00001 -0.00137 -0.00179 -0.00315 3.13501 D54 -0.00396 0.00000 -0.00138 -0.00088 -0.00229 -0.00625 Item Value Threshold Converged? Maximum Force 0.002036 0.000450 NO RMS Force 0.000302 0.000300 NO Maximum Displacement 0.103058 0.001800 NO RMS Displacement 0.027191 0.001200 NO Predicted change in Energy=-9.641867D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.773005 0.441084 -1.249544 2 8 0 -2.930441 0.574623 -0.353630 3 8 0 -1.489043 -0.869440 -1.851821 4 6 0 -0.266705 -0.381557 1.998294 5 6 0 0.295133 0.798285 1.643612 6 6 0 1.374927 0.887660 0.661805 7 6 0 1.894607 -0.404208 0.105851 8 6 0 1.210179 -1.628023 0.518564 9 6 0 0.196218 -1.625360 1.413265 10 1 0 -1.073005 -0.407601 2.725721 11 1 0 -0.061139 1.727585 2.081704 12 1 0 1.559676 -2.561935 0.085889 13 1 0 -0.281516 -2.557090 1.702670 14 6 0 1.826141 2.108206 0.287219 15 1 0 2.599419 2.247534 -0.460008 16 1 0 1.416986 3.007937 0.736473 17 6 0 2.955853 -0.491945 -0.729411 18 1 0 3.278012 -1.456163 -1.110124 19 1 0 3.529197 0.371426 -1.048328 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.469745 0.000000 3 O 1.469982 2.531308 0.000000 4 C 3.673436 3.679853 4.068848 0.000000 5 C 3.574232 3.800437 4.264111 1.354064 0.000000 6 C 3.709739 4.434557 4.196194 2.468213 1.462152 7 C 4.000374 4.944726 3.936750 2.872825 2.523691 8 C 4.038168 4.770440 3.671508 2.434022 2.826661 9 C 3.903663 4.211631 3.751307 1.450380 2.436575 10 H 4.124681 3.727899 4.619553 1.086254 2.120595 11 H 3.960150 3.936124 4.925045 2.120778 1.087407 12 H 4.680628 5.494754 3.989229 3.427391 3.913650 13 H 4.464208 4.588333 4.115907 2.195576 3.405078 14 C 4.253796 5.038614 4.942905 3.675147 2.428926 15 H 4.796324 5.778348 5.326180 4.601091 3.440243 16 H 4.550718 5.099947 5.493480 3.989446 2.638943 17 C 4.848008 5.993933 4.599936 4.223440 3.791486 18 H 5.397384 6.575808 4.859955 4.835500 4.643615 19 H 5.306477 6.500063 5.231451 4.925217 4.229411 6 7 8 9 10 6 C 0.000000 7 C 1.499358 0.000000 8 C 2.525138 1.461676 0.000000 9 C 2.875642 2.466793 1.352263 0.000000 10 H 3.453958 3.958592 3.402043 2.194630 0.000000 11 H 2.187207 3.503353 3.914047 3.428598 2.449011 12 H 3.502217 2.183659 1.086991 2.120877 4.305912 13 H 3.961503 3.452570 2.119062 1.086326 2.508663 14 C 1.354120 2.519882 3.793723 4.226599 4.547596 15 H 2.146416 2.801552 4.231729 4.927863 5.539433 16 H 2.122008 3.502648 4.645684 4.838984 4.671517 17 C 2.517562 1.353368 2.428064 3.673048 5.308178 18 H 3.500710 2.121088 2.637820 3.986674 5.894449 19 H 2.798559 2.146071 3.439591 4.599494 6.002549 11 12 13 14 15 11 H 0.000000 12 H 5.001031 0.000000 13 H 4.307050 2.450304 0.000000 14 C 2.631896 4.682068 5.311375 0.000000 15 H 3.716075 4.950764 6.005112 1.084306 0.000000 16 H 2.373563 5.609555 5.898133 1.085704 1.846057 17 C 4.683046 2.626573 4.545371 3.011739 2.775674 18 H 5.610164 2.367669 4.668413 4.094535 3.821061 19 H 4.952452 3.710804 5.537664 2.774976 2.174946 16 17 18 19 16 H 0.000000 17 C 4.094643 0.000000 18 H 5.177019 1.085562 0.000000 19 H 3.820752 1.084361 1.845804 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 16 0 2.141573 -0.637225 -0.376267 2 8 0 2.969353 -0.098982 0.712415 3 8 0 2.007412 0.139948 -1.616771 4 6 0 -0.326135 1.340558 1.492670 5 6 0 -0.704654 0.052984 1.672572 6 6 0 -1.423476 -0.702430 0.647616 7 6 0 -1.795216 0.035946 -0.603258 8 6 0 -1.319867 1.412520 -0.728092 9 6 0 -0.633095 2.034689 0.256725 10 1 0 0.213958 1.867078 2.274350 11 1 0 -0.465735 -0.463165 2.599374 12 1 0 -1.554203 1.936518 -1.651164 13 1 0 -0.304706 3.062490 0.130669 14 6 0 -1.689153 -2.013229 0.859424 15 1 0 -2.187367 -2.639873 0.128111 16 1 0 -1.404581 -2.488588 1.793130 17 6 0 -2.548592 -0.493896 -1.594871 18 1 0 -2.774197 0.086257 -2.484235 19 1 0 -2.961340 -1.495708 -1.551842 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2777930 0.6464975 0.6427931 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 654.4546387447 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= 4.87D-04 NBF= 185 NBsUse= 185 1.00D-06 EigRej= -1.00D+00 NBFU= 185 Initial guess from the checkpoint file: "H:\Trans_states_complab\tut_ex3_xyl_chel\extra_endo_reactants_B3LYPmin.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.973653 -0.227976 -0.002694 0.004448 Ang= -26.36 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) = -858.196292679 A.U. after 14 cycles NFock= 14 Conv=0.54D-08 -V/T= 2.0068 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 16 -0.002592183 -0.004655611 0.002124443 2 8 0.003773104 -0.000873882 -0.004404019 3 8 -0.001700151 0.005569991 0.002828582 4 6 0.000848216 0.000283349 -0.000213877 5 6 -0.000998519 -0.000536480 0.000908617 6 6 0.000443470 0.000602579 -0.000827654 7 6 0.000717849 0.000386384 -0.000270870 8 6 -0.000436357 -0.000386296 0.000368582 9 6 0.000370902 -0.000514151 -0.000440920 10 1 -0.000288620 0.000067940 -0.000264269 11 1 0.000309631 0.000173467 -0.000374296 12 1 0.000063575 0.000167865 -0.000120001 13 1 -0.000130429 0.000223060 0.000115172 14 6 -0.000360370 -0.001074058 0.000404375 15 1 0.000141335 0.000299123 -0.000146366 16 1 0.000113205 0.000355146 -0.000110124 17 6 -0.000838750 -0.000112828 0.000822401 18 1 0.000251728 -0.000005483 -0.000252521 19 1 0.000312364 0.000029886 -0.000147254 ------------------------------------------------------------------- Cartesian Forces: Max 0.005569991 RMS 0.001445797 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006452939 RMS 0.000839343 Search for a local minimum. Step number 6 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 DE= -1.51D-04 DEPred=-9.64D-05 R= 1.56D+00 TightC=F SS= 1.41D+00 RLast= 2.21D-01 DXNew= 9.3787D-01 6.6331D-01 Trust test= 1.56D+00 RLast= 2.21D-01 DXMaxT set to 6.63D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00128 0.01114 0.01219 0.01374 0.01641 Eigenvalues --- 0.01765 0.02092 0.02164 0.02712 0.02835 Eigenvalues --- 0.02837 0.02839 0.02871 0.02880 0.04361 Eigenvalues --- 0.05437 0.05693 0.07963 0.09647 0.11747 Eigenvalues --- 0.12053 0.13989 0.15837 0.15999 0.16000 Eigenvalues --- 0.16000 0.16023 0.16058 0.17649 0.20809 Eigenvalues --- 0.21149 0.22934 0.27392 0.30324 0.33630 Eigenvalues --- 0.34721 0.34768 0.34831 0.34941 0.35486 Eigenvalues --- 0.35967 0.35993 0.36048 0.36494 0.38900 Eigenvalues --- 0.49123 0.53515 0.56418 0.56826 1.13584 Eigenvalues --- 2.00518 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 RFO step: Lambda=-7.02095974D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.84858 -2.73787 0.88929 Iteration 1 RMS(Cart)= 0.06433731 RMS(Int)= 0.00565740 Iteration 2 RMS(Cart)= 0.00436109 RMS(Int)= 0.00112239 Iteration 3 RMS(Cart)= 0.00002414 RMS(Int)= 0.00112195 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00112195 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77742 -0.00568 0.00872 -0.00126 0.00963 2.78705 R2 2.77786 -0.00645 0.00911 -0.00115 0.00797 2.78583 R3 6.94179 -0.00078 -0.08713 -0.05460 -0.14233 6.79946 R4 6.75432 -0.00049 -0.01235 -0.01302 -0.02569 6.72863 R5 7.01039 0.00044 0.03780 0.01920 0.05868 7.06908 R6 6.95391 0.00063 0.15420 0.07583 0.23008 7.18399 R7 7.18179 0.00011 0.17151 0.08369 0.25391 7.43570 R8 2.55881 -0.00042 0.00217 0.00063 0.00249 2.56130 R9 2.74082 0.00028 -0.00080 0.00021 -0.00064 2.74018 R10 2.05272 0.00004 0.00004 0.00011 0.00014 2.05287 R11 2.76307 0.00035 -0.00229 0.00051 -0.00217 2.76090 R12 2.05490 -0.00010 0.00047 -0.00009 0.00038 2.05528 R13 2.83338 -0.00001 0.00000 -0.00168 -0.00163 2.83175 R14 2.55892 -0.00045 0.00031 -0.00045 -0.00014 2.55878 R15 2.76217 0.00037 -0.00155 0.00066 -0.00099 2.76118 R16 2.55749 -0.00047 0.00058 -0.00020 0.00039 2.55788 R17 2.55541 -0.00022 0.00089 0.00013 0.00089 2.55629 R18 2.05411 -0.00008 0.00033 -0.00014 0.00019 2.05431 R19 2.05286 -0.00010 0.00026 0.00004 0.00030 2.05316 R20 2.04904 0.00024 -0.00097 0.00061 -0.00036 2.04868 R21 2.05168 0.00021 -0.00083 0.00014 -0.00070 2.05099 R22 2.05141 0.00017 -0.00056 0.00012 -0.00044 2.05098 R23 2.04915 0.00023 -0.00098 0.00049 -0.00049 2.04865 A1 2.07474 -0.00071 0.00231 0.00335 0.00021 2.07494 A2 1.92116 0.00101 0.06278 0.03371 0.09448 2.01564 A3 1.65428 -0.00001 -0.01026 -0.00547 -0.01619 1.63809 A4 1.88490 0.00010 0.00373 0.00206 0.00486 1.88976 A5 1.72592 0.00016 0.01917 0.00975 0.02782 1.75374 A6 0.68166 -0.00002 0.00232 0.00171 0.00312 0.68478 A7 1.53709 0.00033 -0.00863 -0.00428 -0.01124 1.52584 A8 1.86824 -0.00053 -0.02176 -0.01187 -0.03566 1.83258 A9 1.76814 -0.00030 0.00611 0.00363 0.00734 1.77548 A10 1.46754 0.00028 -0.02005 -0.00994 -0.02706 1.44048 A11 2.10498 0.00027 -0.00064 0.00014 -0.00008 2.10490 A12 2.09936 -0.00026 -0.00021 0.00014 0.00009 2.09945 A13 2.07884 -0.00001 0.00084 -0.00028 -0.00002 2.07882 A14 1.79460 -0.00035 0.00366 0.00185 0.00333 1.79793 A15 1.85199 -0.00052 0.00796 0.00499 0.00989 1.86188 A16 1.55474 0.00033 -0.01628 -0.00780 -0.02173 1.53301 A17 2.13598 -0.00014 -0.00013 -0.00048 -0.00106 2.13492 A18 2.09806 0.00050 -0.00497 0.00078 -0.00448 2.09358 A19 2.04907 -0.00036 0.00500 -0.00036 0.00523 2.05430 A20 1.57015 0.00033 0.00631 0.00518 0.01288 1.58302 A21 1.82217 0.00002 -0.00171 0.00123 -0.00135 1.82082 A22 2.04011 -0.00001 -0.00049 -0.00026 -0.00109 2.03902 A23 2.07936 0.00009 -0.00011 0.00186 0.00211 2.08147 A24 2.16344 -0.00008 0.00035 -0.00170 -0.00156 2.16188 A25 2.04251 0.00001 0.00011 0.00015 0.00007 2.04258 A26 2.16095 0.00006 -0.00111 -0.00211 -0.00318 2.15777 A27 2.07963 -0.00007 0.00089 0.00191 0.00284 2.08248 A28 2.13681 -0.00002 -0.00070 -0.00037 -0.00140 2.13542 A29 2.04475 -0.00018 0.00209 -0.00007 0.00214 2.04689 A30 2.10150 0.00021 -0.00151 0.00037 -0.00104 2.10047 A31 2.10353 -0.00011 0.00014 -0.00034 -0.00046 2.10307 A32 2.08026 -0.00022 0.00177 -0.00051 0.00138 2.08164 A33 2.09940 0.00032 -0.00190 0.00086 -0.00092 2.09848 A34 2.14610 0.00014 -0.00189 -0.00030 -0.00219 2.14391 A35 2.10241 0.00027 -0.00005 0.00090 0.00084 2.10325 A36 2.03468 -0.00041 0.00195 -0.00060 0.00134 2.03602 A37 2.10219 0.00026 0.00010 0.00102 0.00112 2.10331 A38 2.14660 0.00012 -0.00192 -0.00046 -0.00239 2.14421 A39 2.03437 -0.00038 0.00179 -0.00057 0.00122 2.03559 D1 0.12112 0.00027 0.04115 0.02131 0.06217 0.18329 D2 -1.97185 0.00024 0.04634 0.02466 0.06989 -1.90196 D3 -1.59310 0.00000 -0.00179 -0.00078 -0.00163 -1.59473 D4 2.59711 -0.00003 0.00339 0.00258 0.00608 2.60320 D5 -3.03095 -0.00006 0.05115 0.02346 0.07439 -2.95657 D6 2.23298 -0.00017 0.07640 0.04278 0.12227 2.35525 D7 -1.86496 -0.00015 0.07844 0.04285 0.12447 -1.74048 D8 0.04651 0.00010 0.03684 0.01829 0.05327 0.09978 D9 2.23176 0.00013 0.03888 0.01836 0.05547 2.28723 D10 1.55850 -0.00012 -0.00292 -0.00221 -0.00666 1.55184 D11 -2.53943 -0.00010 -0.00089 -0.00215 -0.00446 -2.54389 D12 1.11808 -0.00017 0.04630 0.02683 0.07127 1.18935 D13 0.00736 0.00003 0.00537 0.00173 0.00733 0.01469 D14 3.13496 -0.00008 -0.00606 -0.00325 -0.00936 3.12560 D15 -3.13277 0.00018 0.00879 0.00311 0.01236 -3.12041 D16 -0.00517 0.00006 -0.00264 -0.00186 -0.00433 -0.00949 D17 1.26407 0.00031 0.03112 0.01843 0.05069 1.31475 D18 -1.87786 0.00032 0.02954 0.01705 0.04786 -1.83000 D19 1.59546 -0.00027 0.02085 0.01181 0.03054 1.62600 D20 -1.54647 -0.00026 0.01927 0.01043 0.02771 -1.51875 D21 0.01713 0.00003 0.00451 0.00360 0.00816 0.02530 D22 -3.12479 0.00004 0.00293 0.00221 0.00534 -3.11946 D23 -3.12591 -0.00011 0.00114 0.00223 0.00319 -3.12271 D24 0.01535 -0.00011 -0.00044 0.00084 0.00036 0.01572 D25 -1.48092 -0.00001 -0.02461 -0.01456 -0.03780 -1.51872 D26 1.63682 0.00003 -0.03741 -0.01944 -0.05556 1.58126 D27 -0.05504 -0.00008 -0.02281 -0.01284 -0.03592 -0.09096 D28 3.06269 -0.00005 -0.03561 -0.01771 -0.05367 3.00902 D29 3.10017 0.00003 -0.01164 -0.00800 -0.01952 3.08066 D30 -0.06528 0.00006 -0.02443 -0.01288 -0.03727 -0.10255 D31 -1.16413 0.00027 0.04602 0.02828 0.07437 -1.08976 D32 1.99236 0.00027 0.05626 0.03227 0.08853 2.08089 D33 0.07745 0.00006 0.03013 0.01840 0.04865 0.12610 D34 -3.04925 0.00006 0.04036 0.02239 0.06282 -2.98643 D35 -3.03902 0.00002 0.04360 0.02348 0.06725 -2.97177 D36 0.11747 0.00002 0.05383 0.02747 0.08142 0.19888 D37 -1.73175 -0.00025 0.00151 -0.00211 -0.00133 -1.73308 D38 1.41091 -0.00027 -0.00126 -0.00438 -0.00637 1.40454 D39 -3.10391 0.00012 0.02213 0.00990 0.03244 -3.07147 D40 0.03875 0.00010 0.01936 0.00763 0.02740 0.06615 D41 0.01203 0.00016 0.00837 0.00468 0.01337 0.02540 D42 -3.12850 0.00014 0.00560 0.00241 0.00833 -3.12016 D43 -0.05800 0.00000 -0.02224 -0.01425 -0.03630 -0.09430 D44 3.09998 -0.00006 -0.01292 -0.00906 -0.02204 3.07794 D45 3.06942 0.00000 -0.03200 -0.01808 -0.04988 3.01954 D46 -0.05579 -0.00006 -0.02268 -0.01289 -0.03563 -0.09141 D47 -3.12744 0.00004 0.00350 0.00302 0.00654 -3.12090 D48 0.02177 0.00006 0.00795 0.00418 0.01215 0.03392 D49 0.02935 0.00004 0.01395 0.00711 0.02104 0.05039 D50 -3.10463 0.00006 0.01840 0.00827 0.02665 -3.07798 D51 0.01032 -0.00005 0.00472 0.00315 0.00758 0.01790 D52 -3.13094 -0.00005 0.00632 0.00454 0.01044 -3.12050 D53 3.13501 0.00001 -0.00487 -0.00221 -0.00707 3.12793 D54 -0.00625 0.00000 -0.00328 -0.00081 -0.00422 -0.01047 Item Value Threshold Converged? Maximum Force 0.006453 0.000450 NO RMS Force 0.000839 0.000300 NO Maximum Displacement 0.251240 0.001800 NO RMS Displacement 0.065732 0.001200 NO Predicted change in Energy=-1.579117D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.829972 0.400768 -1.170939 2 8 0 -3.050254 0.668371 -0.387066 3 8 0 -1.621993 -0.948906 -1.726265 4 6 0 -0.259305 -0.385054 1.969436 5 6 0 0.319951 0.795151 1.639831 6 6 0 1.396972 0.889194 0.657122 7 6 0 1.925081 -0.400769 0.107040 8 6 0 1.212058 -1.621529 0.476241 9 6 0 0.188773 -1.622646 1.360983 10 1 0 -1.071383 -0.414366 2.690395 11 1 0 -0.034429 1.718874 2.091536 12 1 0 1.554329 -2.552396 0.031149 13 1 0 -0.304706 -2.553749 1.625511 14 6 0 1.825556 2.110625 0.259805 15 1 0 2.575289 2.248494 -0.511040 16 1 0 1.418649 3.010565 0.709791 17 6 0 3.028276 -0.487586 -0.672436 18 1 0 3.355280 -1.447334 -1.059593 19 1 0 3.633324 0.373312 -0.933296 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.474841 0.000000 3 O 1.474199 2.539482 0.000000 4 C 3.598120 3.801606 3.979077 0.000000 5 C 3.560637 3.934802 4.259517 1.355382 0.000000 6 C 3.740793 4.573501 4.263015 2.467616 1.461004 7 C 4.046741 5.112843 4.030284 2.870594 2.521134 8 C 4.007098 4.914900 3.651753 2.433806 2.826683 9 C 3.818398 4.335404 3.641963 1.450042 2.437356 10 H 4.018681 3.815628 4.482832 1.086330 2.121892 11 H 3.950332 4.042553 4.920673 2.119432 1.087607 12 H 4.649697 5.634752 3.968463 3.426893 3.913772 13 H 4.344621 4.687276 3.942735 2.196266 3.406689 14 C 4.281767 5.125629 5.019044 3.673949 2.429360 15 H 4.822436 5.844561 5.414547 4.596005 3.438750 16 H 4.571841 5.163339 5.554934 3.991549 2.642002 17 C 4.963895 6.194046 4.790446 4.218790 3.785104 18 H 5.505881 6.779334 5.046398 4.834117 4.639919 19 H 5.468531 6.712350 5.476807 4.914624 4.216322 6 7 8 9 10 6 C 0.000000 7 C 1.498498 0.000000 8 C 2.524013 1.461152 0.000000 9 C 2.874805 2.465790 1.352731 0.000000 10 H 3.453439 3.956350 3.402032 2.194372 0.000000 11 H 2.189708 3.502969 3.914231 3.427723 2.446348 12 H 3.501592 2.184654 1.087093 2.120763 4.305476 13 H 3.960725 3.451525 2.119063 1.086485 2.509727 14 C 1.354046 2.518004 3.788429 4.222436 4.547044 15 H 2.144931 2.797032 4.220213 4.917891 5.535181 16 H 2.122136 3.500998 4.642577 4.837695 4.674741 17 C 2.514836 1.353572 2.429801 3.672319 5.302942 18 H 3.498778 2.121745 2.642448 3.989573 5.892774 19 H 2.792282 2.144666 3.439289 4.594833 5.990479 11 12 13 14 15 11 H 0.000000 12 H 5.001310 0.000000 13 H 4.306453 2.449082 0.000000 14 C 2.639745 4.676496 5.306558 0.000000 15 H 3.723510 4.938104 5.993393 1.084116 0.000000 16 H 2.385188 5.605845 5.896617 1.085335 1.846347 17 C 4.678479 2.632678 4.545147 3.011031 2.778017 18 H 5.607550 2.377878 4.672198 4.091448 3.816863 19 H 4.940907 3.716469 5.533828 2.776648 2.194094 16 17 18 19 16 H 0.000000 17 C 4.091272 0.000000 18 H 5.172439 1.085329 0.000000 19 H 3.815708 1.084101 1.846080 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 16 0 2.132167 -0.346256 -0.641334 2 8 0 3.094890 -0.552437 0.456760 3 8 0 2.042424 0.984512 -1.269238 4 6 0 -0.273632 0.431413 1.918711 5 6 0 -0.699558 -0.776025 1.474031 6 6 0 -1.457662 -0.928976 0.234508 7 6 0 -1.854265 0.329711 -0.475357 8 6 0 -1.312232 1.583577 0.043281 9 6 0 -0.575469 1.639902 1.176369 10 1 0 0.304902 0.504836 2.835237 11 1 0 -0.454449 -1.677289 2.031286 12 1 0 -1.547785 2.492565 -0.504465 13 1 0 -0.205659 2.593994 1.541608 14 6 0 -1.718772 -2.172877 -0.232368 15 1 0 -2.220035 -2.353177 -1.176580 16 1 0 -1.423534 -3.048355 0.337128 17 6 0 -2.699863 0.359923 -1.531865 18 1 0 -2.937793 1.299359 -2.020527 19 1 0 -3.180113 -0.528326 -1.926390 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3159610 0.6318969 0.6210367 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 652.7064637246 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= 4.98D-04 NBF= 185 NBsUse= 185 1.00D-06 EigRej= -1.00D+00 NBFU= 185 Initial guess from the checkpoint file: "H:\Trans_states_complab\tut_ex3_xyl_chel\extra_endo_reactants_B3LYPmin.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.966126 -0.257869 -0.008933 0.004869 Ang= -29.91 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) = -858.196575214 A.U. after 14 cycles NFock= 14 Conv=0.73D-08 -V/T= 2.0068 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 16 -0.006314962 -0.006859616 0.002768686 2 8 0.008250355 -0.002649723 -0.006402459 3 8 -0.002206676 0.009672400 0.004415973 4 6 0.000883474 0.000265603 -0.000608219 5 6 -0.002125353 -0.000703957 0.001436244 6 6 0.000190013 0.000597131 -0.001354628 7 6 0.001162631 0.000546714 -0.000236357 8 6 -0.000552219 -0.000695483 0.000579204 9 6 0.000565083 -0.000743921 -0.000648702 10 1 -0.000157819 0.000126168 -0.000112219 11 1 0.000736809 0.000329448 -0.000604671 12 1 0.000119333 0.000298493 -0.000160130 13 1 -0.000152824 0.000410037 0.000133849 14 6 -0.000176312 -0.001389689 0.000589350 15 1 0.000353734 0.000287413 -0.000199522 16 1 -0.000082581 0.000579777 -0.000085346 17 6 -0.001215877 -0.000102712 0.000963570 18 1 0.000307065 -0.000194224 -0.000286781 19 1 0.000416126 0.000226143 -0.000187840 ------------------------------------------------------------------- Cartesian Forces: Max 0.009672400 RMS 0.002479604 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010830453 RMS 0.001442608 Search for a local minimum. Step number 7 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 7 DE= -2.83D-04 DEPred=-1.58D-04 R= 1.79D+00 TightC=F SS= 1.41D+00 RLast= 5.18D-01 DXNew= 1.1156D+00 1.5539D+00 Trust test= 1.79D+00 RLast= 5.18D-01 DXMaxT set to 1.12D+00 ITU= 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00073 0.01111 0.01192 0.01375 0.01641 Eigenvalues --- 0.01768 0.02095 0.02151 0.02706 0.02835 Eigenvalues --- 0.02838 0.02842 0.02873 0.02879 0.04324 Eigenvalues --- 0.05424 0.05796 0.07925 0.09704 0.11850 Eigenvalues --- 0.12080 0.13983 0.15743 0.15995 0.16000 Eigenvalues --- 0.16000 0.16017 0.16063 0.17580 0.20745 Eigenvalues --- 0.21072 0.22717 0.27387 0.30361 0.33600 Eigenvalues --- 0.34719 0.34767 0.34830 0.34942 0.35433 Eigenvalues --- 0.35966 0.35993 0.36048 0.36477 0.38887 Eigenvalues --- 0.49099 0.53436 0.56415 0.56736 1.13206 Eigenvalues --- 1.79408 RFO step: Lambda=-2.47917545D-04 EMin= 7.31059559D-04 Quartic linear search produced a step of 0.46462. Iteration 1 RMS(Cart)= 0.05291102 RMS(Int)= 0.00181997 Iteration 2 RMS(Cart)= 0.00157649 RMS(Int)= 0.00108455 Iteration 3 RMS(Cart)= 0.00000197 RMS(Int)= 0.00108455 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00108455 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78705 -0.01024 0.00447 -0.00467 0.00204 2.78908 R2 2.78583 -0.01083 0.00370 -0.00514 -0.00144 2.78439 R3 6.79946 -0.00072 -0.06613 -0.05525 -0.12099 6.67847 R4 6.72863 -0.00053 -0.01194 -0.01870 -0.03084 6.69779 R5 7.06908 0.00078 0.02727 0.01559 0.04423 7.11330 R6 7.18399 0.00049 0.10690 0.07161 0.17773 7.36172 R7 7.43570 -0.00046 0.11797 0.07394 0.19080 7.62650 R8 2.56130 -0.00066 0.00116 0.00016 0.00090 2.56220 R9 2.74018 0.00043 -0.00030 0.00094 0.00062 2.74081 R10 2.05287 0.00004 0.00007 0.00022 0.00029 2.05315 R11 2.76090 0.00039 -0.00101 0.00081 -0.00055 2.76035 R12 2.05528 -0.00021 0.00018 -0.00013 0.00005 2.05533 R13 2.83175 -0.00004 -0.00076 -0.00130 -0.00202 2.82973 R14 2.55878 -0.00053 -0.00006 -0.00077 -0.00084 2.55794 R15 2.76118 0.00048 -0.00046 0.00059 -0.00004 2.76114 R16 2.55788 -0.00068 0.00018 -0.00080 -0.00062 2.55726 R17 2.55629 -0.00035 0.00041 -0.00033 -0.00009 2.55620 R18 2.05431 -0.00015 0.00009 -0.00006 0.00003 2.05434 R19 2.05316 -0.00025 0.00014 -0.00026 -0.00012 2.05304 R20 2.04868 0.00042 -0.00017 0.00044 0.00028 2.04896 R21 2.05099 0.00048 -0.00032 0.00050 0.00017 2.05116 R22 2.05098 0.00037 -0.00020 0.00040 0.00019 2.05117 R23 2.04865 0.00046 -0.00023 0.00054 0.00031 2.04897 A1 2.07494 -0.00129 0.00010 0.00227 -0.00307 2.07187 A2 2.01564 0.00181 0.04390 0.03243 0.07490 2.09054 A3 1.63809 -0.00012 -0.00752 -0.00485 -0.01305 1.62504 A4 1.88976 0.00006 0.00226 0.00187 0.00301 1.89277 A5 1.75374 0.00016 0.01293 0.00793 0.01955 1.77329 A6 0.68478 -0.00012 0.00145 0.00127 0.00176 0.68654 A7 1.52584 0.00064 -0.00522 -0.00192 -0.00529 1.52055 A8 1.83258 -0.00076 -0.01657 -0.01311 -0.03156 1.80102 A9 1.77548 -0.00057 0.00341 0.00305 0.00415 1.77963 A10 1.44048 0.00069 -0.01257 -0.00786 -0.01799 1.42250 A11 2.10490 0.00047 -0.00004 0.00073 0.00109 2.10600 A12 2.09945 -0.00048 0.00004 -0.00034 -0.00017 2.09928 A13 2.07882 0.00001 -0.00001 -0.00040 -0.00096 2.07785 A14 1.79793 -0.00057 0.00155 0.00005 -0.00052 1.79741 A15 1.86188 -0.00098 0.00460 0.00336 0.00543 1.86731 A16 1.53301 0.00074 -0.01010 -0.00593 -0.01377 1.51924 A17 2.13492 -0.00034 -0.00049 -0.00176 -0.00275 2.13217 A18 2.09358 0.00096 -0.00208 0.00327 0.00095 2.09453 A19 2.05430 -0.00062 0.00243 -0.00159 0.00146 2.05576 A20 1.58302 0.00065 0.00598 0.00812 0.01548 1.59851 A21 1.82082 -0.00004 -0.00063 0.00194 0.00037 1.82119 A22 2.03902 0.00008 -0.00051 0.00009 -0.00070 2.03832 A23 2.08147 0.00014 0.00098 0.00191 0.00329 2.08476 A24 2.16188 -0.00021 -0.00072 -0.00206 -0.00302 2.15886 A25 2.04258 0.00004 0.00003 0.00032 0.00015 2.04273 A26 2.15777 0.00005 -0.00148 -0.00192 -0.00334 2.15443 A27 2.08248 -0.00009 0.00132 0.00150 0.00288 2.08536 A28 2.13542 -0.00013 -0.00065 -0.00135 -0.00235 2.13306 A29 2.04689 -0.00025 0.00099 -0.00029 0.00084 2.04774 A30 2.10047 0.00039 -0.00048 0.00158 0.00123 2.10170 A31 2.10307 -0.00013 -0.00022 0.00013 -0.00028 2.10278 A32 2.08164 -0.00033 0.00064 -0.00159 -0.00085 2.08079 A33 2.09848 0.00045 -0.00043 0.00145 0.00112 2.09960 A34 2.14391 0.00010 -0.00102 -0.00088 -0.00190 2.14201 A35 2.10325 0.00028 0.00039 0.00217 0.00256 2.10581 A36 2.03602 -0.00039 0.00062 -0.00130 -0.00068 2.03534 A37 2.10331 0.00023 0.00052 0.00191 0.00243 2.10574 A38 2.14421 0.00011 -0.00111 -0.00069 -0.00180 2.14241 A39 2.03559 -0.00034 0.00057 -0.00123 -0.00067 2.03492 D1 0.18329 0.00044 0.02889 0.01881 0.04745 0.23075 D2 -1.90196 0.00032 0.03247 0.02107 0.05256 -1.84940 D3 -1.59473 0.00002 -0.00076 0.00041 0.00046 -1.59427 D4 2.60320 -0.00009 0.00283 0.00268 0.00557 2.60877 D5 -2.95657 -0.00023 0.03456 0.01791 0.05217 -2.90439 D6 2.35525 -0.00020 0.05681 0.04278 0.10287 2.45811 D7 -1.74048 -0.00023 0.05783 0.04361 0.10483 -1.63565 D8 0.09978 0.00019 0.02475 0.01343 0.03640 0.13617 D9 2.28723 0.00016 0.02577 0.01427 0.03836 2.32559 D10 1.55184 -0.00024 -0.00309 -0.00394 -0.00880 1.54304 D11 -2.54389 -0.00026 -0.00207 -0.00311 -0.00683 -2.55072 D12 1.18935 -0.00031 0.03312 0.02514 0.05638 1.24573 D13 0.01469 0.00007 0.00340 0.00034 0.00392 0.01861 D14 3.12560 -0.00006 -0.00435 -0.00289 -0.00729 3.11832 D15 -3.12041 0.00016 0.00574 0.00271 0.00877 -3.11164 D16 -0.00949 0.00003 -0.00201 -0.00051 -0.00244 -0.01193 D17 1.31475 0.00047 0.02355 0.02014 0.04462 1.35937 D18 -1.83000 0.00048 0.02224 0.01795 0.04120 -1.78880 D19 1.62600 -0.00053 0.01419 0.01145 0.02406 1.65006 D20 -1.51875 -0.00053 0.01288 0.00926 0.02064 -1.49811 D21 0.02530 0.00005 0.00379 0.00627 0.01009 0.03539 D22 -3.11946 0.00006 0.00248 0.00408 0.00667 -3.11278 D23 -3.12271 -0.00004 0.00148 0.00393 0.00531 -3.11741 D24 0.01572 -0.00003 0.00017 0.00174 0.00189 0.01760 D25 -1.51872 0.00006 -0.01756 -0.01507 -0.03110 -1.54982 D26 1.58126 0.00020 -0.02581 -0.01675 -0.04114 1.54012 D27 -0.09096 -0.00014 -0.01669 -0.01243 -0.02932 -0.12028 D28 3.00902 0.00001 -0.02494 -0.01411 -0.03936 2.96966 D29 3.08066 -0.00004 -0.00907 -0.00935 -0.01835 3.06231 D30 -0.10255 0.00011 -0.01732 -0.01103 -0.02838 -0.13093 D31 -1.08976 0.00029 0.03455 0.02722 0.06172 -1.02804 D32 2.08089 0.00028 0.04114 0.03096 0.07199 2.15288 D33 0.12610 0.00010 0.02260 0.01790 0.04065 0.16675 D34 -2.98643 0.00009 0.02919 0.02164 0.05092 -2.93551 D35 -2.97177 -0.00007 0.03125 0.01955 0.05099 -2.92079 D36 0.19888 -0.00008 0.03783 0.02330 0.06126 0.26014 D37 -1.73308 -0.00048 -0.00062 -0.00593 -0.00721 -1.74029 D38 1.40454 -0.00049 -0.00296 -0.00765 -0.01128 1.39327 D39 -3.07147 0.00006 0.01507 0.00671 0.02216 -3.04930 D40 0.06615 0.00005 0.01273 0.00499 0.01810 0.08426 D41 0.02540 0.00023 0.00621 0.00497 0.01147 0.03687 D42 -3.12016 0.00021 0.00387 0.00325 0.00741 -3.11275 D43 -0.09430 0.00003 -0.01687 -0.01229 -0.02902 -0.12332 D44 3.07794 -0.00008 -0.01024 -0.00968 -0.01997 3.05796 D45 3.01954 0.00005 -0.02318 -0.01593 -0.03897 2.98056 D46 -0.09141 -0.00007 -0.01655 -0.01332 -0.02992 -0.12133 D47 -3.12090 0.00004 0.00304 0.00267 0.00572 -3.11517 D48 0.03392 0.00005 0.00565 0.00378 0.00944 0.04336 D49 0.05039 0.00002 0.00978 0.00651 0.01627 0.06666 D50 -3.07798 0.00003 0.01238 0.00762 0.01999 -3.05798 D51 0.01790 -0.00011 0.00352 0.00015 0.00346 0.02136 D52 -3.12050 -0.00011 0.00485 0.00236 0.00692 -3.11358 D53 3.12793 0.00000 -0.00329 -0.00257 -0.00587 3.12206 D54 -0.01047 0.00000 -0.00196 -0.00036 -0.00241 -0.01288 Item Value Threshold Converged? Maximum Force 0.010830 0.000450 NO RMS Force 0.001443 0.000300 NO Maximum Displacement 0.208568 0.001800 NO RMS Displacement 0.053162 0.001200 NO Predicted change in Energy=-1.935100D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.880891 0.372731 -1.098831 2 8 0 -3.138137 0.739186 -0.418107 3 8 0 -1.729689 -0.998692 -1.615895 4 6 0 -0.253353 -0.389295 1.944238 5 6 0 0.336307 0.791668 1.634431 6 6 0 1.411706 0.889432 0.650743 7 6 0 1.949420 -0.398621 0.108457 8 6 0 1.216159 -1.617531 0.442363 9 6 0 0.184286 -1.621614 1.316991 10 1 0 -1.069705 -0.422775 2.660402 11 1 0 -0.014784 1.712292 2.095005 12 1 0 1.555071 -2.544481 -0.013390 13 1 0 -0.322569 -2.550705 1.562348 14 6 0 1.824507 2.109716 0.235120 15 1 0 2.558154 2.243733 -0.551916 16 1 0 1.419769 3.012533 0.681504 17 6 0 3.084627 -0.483609 -0.623217 18 1 0 3.420315 -1.438636 -1.014875 19 1 0 3.710301 0.375687 -0.837168 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.475920 0.000000 3 O 1.473438 2.537448 0.000000 4 C 3.534096 3.895654 3.901985 0.000000 5 C 3.544319 4.035768 4.247157 1.355858 0.000000 6 C 3.764198 4.676118 4.309411 2.465907 1.460714 7 C 4.089476 5.239762 4.107228 2.867471 2.519428 8 C 3.991007 5.025377 3.646561 2.433857 2.828322 9 C 3.752141 4.429722 3.557127 1.450372 2.438813 10 H 3.927172 3.886615 4.365086 1.086481 2.122346 11 H 3.934128 4.125287 4.905213 2.120451 1.087632 12 H 4.636178 5.742165 3.968266 3.427467 3.915429 13 H 4.249320 4.761618 3.806569 2.195979 3.407458 14 C 4.304244 5.189691 5.071565 3.672008 2.431062 15 H 4.848184 5.893156 5.480052 4.590010 3.438781 16 H 4.586121 5.210734 5.593483 3.995782 2.648434 17 C 5.061215 6.345083 4.942505 4.212224 3.778435 18 H 5.602757 6.936305 5.203587 4.832526 4.637260 19 H 5.597313 6.870869 5.664700 4.902241 4.203056 6 7 8 9 10 6 C 0.000000 7 C 1.497428 0.000000 8 C 2.523197 1.461132 0.000000 9 C 2.873290 2.464135 1.352683 0.000000 10 H 3.452248 3.953242 3.401810 2.194189 0.000000 11 H 2.190403 3.501489 3.915887 3.429266 2.447660 12 H 3.500483 2.185194 1.087110 2.121472 4.305839 13 H 3.958949 3.450681 2.119638 1.086422 2.508390 14 C 1.353603 2.514637 3.782249 4.217060 4.546643 15 H 2.143563 2.790821 4.207006 4.906014 5.530878 16 H 2.123340 3.499270 4.640705 4.837932 4.681331 17 C 2.511350 1.353242 2.431545 3.670346 5.295689 18 H 3.496954 2.122978 2.648367 3.992863 5.890663 19 H 2.785920 2.143469 3.439602 4.589378 5.976536 11 12 13 14 15 11 H 0.000000 12 H 5.002988 0.000000 13 H 4.307157 2.451228 0.000000 14 C 2.645772 4.668609 5.300094 0.000000 15 H 3.729428 4.921705 5.979575 1.084262 0.000000 16 H 2.397197 5.601928 5.895867 1.085426 1.846158 17 C 4.670874 2.637921 4.545170 3.008318 2.778606 18 H 5.603535 2.388515 4.678456 4.086550 3.810183 19 H 4.925486 3.721695 5.530415 2.777207 2.213235 16 17 18 19 16 H 0.000000 17 C 4.086204 0.000000 18 H 5.166507 1.085430 0.000000 19 H 3.808656 1.084266 1.845925 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 16 0 2.132044 -0.300782 -0.638616 2 8 0 3.184961 -0.645009 0.336685 3 8 0 2.075284 1.075079 -1.162832 4 6 0 -0.240166 0.361810 1.895831 5 6 0 -0.694556 -0.829027 1.433456 6 6 0 -1.480139 -0.938373 0.206841 7 6 0 -1.901444 0.344083 -0.441311 8 6 0 -1.315585 1.576327 0.081421 9 6 0 -0.541372 1.592815 1.190509 10 1 0 0.365233 0.404652 2.796995 11 1 0 -0.444154 -1.747868 1.958788 12 1 0 -1.555640 2.501736 -0.436074 13 1 0 -0.142792 2.530816 1.566808 14 6 0 -1.735410 -2.161789 -0.313091 15 1 0 -2.239703 -2.301588 -1.262707 16 1 0 -1.430094 -3.061115 0.212404 17 6 0 -2.814720 0.411234 -1.437645 18 1 0 -3.068866 1.363641 -1.892057 19 1 0 -3.338301 -0.460811 -1.813189 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3521625 0.6230836 0.6019641 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 651.8057216862 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= 5.09D-04 NBF= 185 NBsUse= 185 1.00D-06 EigRej= -1.00D+00 NBFU= 185 Initial guess from the checkpoint file: "H:\Trans_states_complab\tut_ex3_xyl_chel\extra_endo_reactants_B3LYPmin.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999756 -0.021194 -0.006179 0.000665 Ang= -2.53 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) = -858.196826621 A.U. after 14 cycles NFock= 14 Conv=0.81D-08 -V/T= 2.0068 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 16 -0.007839605 -0.005234018 0.002654462 2 8 0.009221244 -0.003324051 -0.005558627 3 8 -0.001489550 0.008837121 0.003622006 4 6 0.000477232 -0.000076840 -0.000712003 5 6 -0.002065219 -0.000458897 0.001203975 6 6 -0.000099860 0.000228962 -0.001288277 7 6 0.001138166 0.000403952 -0.000031969 8 6 -0.000365738 -0.000620576 0.000419132 9 6 0.000513818 -0.000551854 -0.000353249 10 1 -0.000012931 0.000147033 0.000020820 11 1 0.000751475 0.000302258 -0.000557840 12 1 0.000085555 0.000278910 -0.000098606 13 1 -0.000118928 0.000371128 0.000080924 14 6 0.000039530 -0.000862188 0.000492293 15 1 0.000422061 0.000145947 -0.000119846 16 1 -0.000259330 0.000469594 -0.000043088 17 6 -0.000873023 -0.000061257 0.000575329 18 1 0.000195774 -0.000272326 -0.000158722 19 1 0.000279328 0.000277102 -0.000146714 ------------------------------------------------------------------- Cartesian Forces: Max 0.009221244 RMS 0.002412292 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010512774 RMS 0.001382162 Search for a local minimum. Step number 8 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 8 DE= -2.51D-04 DEPred=-1.94D-04 R= 1.30D+00 TightC=F SS= 1.41D+00 RLast= 4.07D-01 DXNew= 1.8761D+00 1.2209D+00 Trust test= 1.30D+00 RLast= 4.07D-01 DXMaxT set to 1.22D+00 ITU= 1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00094 0.01107 0.01168 0.01377 0.01640 Eigenvalues --- 0.01771 0.02087 0.02099 0.02693 0.02834 Eigenvalues --- 0.02835 0.02838 0.02866 0.02878 0.04284 Eigenvalues --- 0.05408 0.05877 0.07899 0.09465 0.11519 Eigenvalues --- 0.12155 0.13902 0.15570 0.15990 0.16000 Eigenvalues --- 0.16000 0.16010 0.16042 0.17623 0.20433 Eigenvalues --- 0.20977 0.22428 0.27346 0.30386 0.33571 Eigenvalues --- 0.34704 0.34762 0.34828 0.34942 0.35249 Eigenvalues --- 0.35964 0.35993 0.36046 0.36447 0.38771 Eigenvalues --- 0.49036 0.53244 0.56408 0.56509 0.99872 Eigenvalues --- 1.15297 RFO step: Lambda=-2.86114886D-04 EMin= 9.40431894D-04 Quartic linear search produced a step of 0.63464. Iteration 1 RMS(Cart)= 0.03696808 RMS(Int)= 0.00104239 Iteration 2 RMS(Cart)= 0.00076086 RMS(Int)= 0.00077573 Iteration 3 RMS(Cart)= 0.00000064 RMS(Int)= 0.00077573 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78908 -0.01051 0.00129 -0.01146 -0.00845 2.78063 R2 2.78439 -0.00965 -0.00091 -0.01173 -0.01264 2.77175 R3 6.67847 -0.00032 -0.07678 -0.00836 -0.08416 6.59432 R4 6.69779 -0.00040 -0.01957 -0.01230 -0.03192 6.66587 R5 7.11330 0.00087 0.02807 -0.00446 0.02439 7.13770 R6 7.36172 0.00019 0.11279 0.00694 0.11861 7.48033 R7 7.62650 -0.00080 0.12109 -0.00327 0.11708 7.74357 R8 2.56220 -0.00047 0.00057 -0.00107 -0.00087 2.56133 R9 2.74081 0.00028 0.00040 0.00124 0.00165 2.74246 R10 2.05315 0.00002 0.00018 0.00032 0.00050 2.05365 R11 2.76035 0.00024 -0.00035 0.00198 0.00139 2.76174 R12 2.05533 -0.00022 0.00003 -0.00026 -0.00023 2.05510 R13 2.82973 0.00006 -0.00128 -0.00080 -0.00210 2.82763 R14 2.55794 -0.00026 -0.00053 -0.00088 -0.00141 2.55653 R15 2.76114 0.00036 -0.00002 0.00133 0.00114 2.76228 R16 2.55726 -0.00048 -0.00040 -0.00122 -0.00161 2.55564 R17 2.55620 -0.00024 -0.00006 -0.00086 -0.00106 2.55514 R18 2.05434 -0.00017 0.00002 -0.00009 -0.00007 2.05427 R19 2.05304 -0.00024 -0.00008 -0.00032 -0.00040 2.05264 R20 2.04896 0.00039 0.00017 0.00044 0.00061 2.04957 R21 2.05116 0.00047 0.00011 0.00064 0.00075 2.05191 R22 2.05117 0.00036 0.00012 0.00045 0.00058 2.05174 R23 2.04897 0.00041 0.00020 0.00050 0.00070 2.04967 A1 2.07187 -0.00122 -0.00195 0.00642 0.00050 2.07237 A2 2.09054 0.00198 0.04753 0.00564 0.05267 2.14321 A3 1.62504 -0.00015 -0.00828 0.00003 -0.00890 1.61614 A4 1.89277 -0.00001 0.00191 -0.00047 0.00054 1.89331 A5 1.77329 0.00005 0.01241 -0.00286 0.00849 1.78177 A6 0.68654 -0.00014 0.00112 0.00033 0.00077 0.68730 A7 1.52055 0.00077 -0.00336 0.00321 0.00130 1.52185 A8 1.80102 -0.00072 -0.02003 -0.00265 -0.02390 1.77711 A9 1.77963 -0.00050 0.00263 0.00268 0.00379 1.78342 A10 1.42250 0.00076 -0.01141 -0.00012 -0.01014 1.41236 A11 2.10600 0.00042 0.00069 0.00109 0.00202 2.10802 A12 2.09928 -0.00045 -0.00011 0.00005 0.00002 2.09930 A13 2.07785 0.00003 -0.00061 -0.00115 -0.00210 2.07576 A14 1.79741 -0.00061 -0.00033 -0.00143 -0.00312 1.79429 A15 1.86731 -0.00097 0.00345 0.00023 0.00226 1.86957 A16 1.51924 0.00074 -0.00874 -0.00010 -0.00736 1.51188 A17 2.13217 -0.00036 -0.00174 -0.00210 -0.00424 2.12793 A18 2.09453 0.00090 0.00060 0.00623 0.00671 2.10124 A19 2.05576 -0.00054 0.00093 -0.00403 -0.00262 2.05313 A20 1.59851 0.00076 0.00983 0.00822 0.01896 1.61746 A21 1.82119 -0.00012 0.00024 0.00249 0.00207 1.82327 A22 2.03832 0.00014 -0.00044 0.00077 0.00018 2.03850 A23 2.08476 0.00008 0.00209 0.00145 0.00389 2.08865 A24 2.15886 -0.00021 -0.00192 -0.00180 -0.00395 2.15490 A25 2.04273 -0.00001 0.00010 0.00006 -0.00004 2.04270 A26 2.15443 0.00010 -0.00212 -0.00098 -0.00302 2.15142 A27 2.08536 -0.00009 0.00183 0.00101 0.00292 2.08828 A28 2.13306 -0.00013 -0.00149 -0.00121 -0.00299 2.13007 A29 2.04774 -0.00019 0.00053 -0.00105 -0.00038 2.04735 A30 2.10170 0.00032 0.00078 0.00236 0.00327 2.10497 A31 2.10278 -0.00008 -0.00018 0.00050 0.00022 2.10301 A32 2.08079 -0.00028 -0.00054 -0.00297 -0.00347 2.07732 A33 2.09960 0.00035 0.00071 0.00246 0.00321 2.10281 A34 2.14201 0.00005 -0.00120 -0.00019 -0.00139 2.14062 A35 2.10581 0.00012 0.00162 0.00253 0.00415 2.10996 A36 2.03534 -0.00016 -0.00043 -0.00234 -0.00278 2.03256 A37 2.10574 0.00008 0.00154 0.00218 0.00372 2.10946 A38 2.14241 0.00005 -0.00114 0.00004 -0.00111 2.14130 A39 2.03492 -0.00013 -0.00042 -0.00221 -0.00263 2.03229 D1 0.23075 0.00036 0.03012 -0.00346 0.02648 0.25723 D2 -1.84940 0.00020 0.03336 -0.00285 0.02993 -1.81947 D3 -1.59427 0.00006 0.00029 0.00123 0.00197 -1.59230 D4 2.60877 -0.00010 0.00354 0.00185 0.00542 2.61419 D5 -2.90439 -0.00033 0.03311 -0.00977 0.02307 -2.88132 D6 2.45811 0.00002 0.06528 0.00356 0.07140 2.52951 D7 -1.63565 0.00002 0.06653 0.00495 0.07418 -1.56147 D8 0.13617 0.00007 0.02310 -0.00731 0.01448 0.15065 D9 2.32559 0.00008 0.02435 -0.00593 0.01726 2.34285 D10 1.54304 -0.00030 -0.00559 -0.00350 -0.01057 1.53247 D11 -2.55072 -0.00029 -0.00434 -0.00211 -0.00779 -2.55852 D12 1.24573 -0.00032 0.03578 0.00346 0.03785 1.28358 D13 0.01861 0.00010 0.00249 -0.00205 0.00055 0.01917 D14 3.11832 0.00001 -0.00462 0.00075 -0.00392 3.11439 D15 -3.11164 0.00010 0.00557 -0.00043 0.00528 -3.10635 D16 -0.01193 0.00001 -0.00155 0.00236 0.00081 -0.01113 D17 1.35937 0.00042 0.02832 0.00608 0.03489 1.39427 D18 -1.78880 0.00045 0.02615 0.00425 0.03093 -1.75787 D19 1.65006 -0.00058 0.01527 0.00363 0.01813 1.66820 D20 -1.49811 -0.00056 0.01310 0.00179 0.01417 -1.48394 D21 0.03539 0.00003 0.00640 0.00633 0.01273 0.04812 D22 -3.11278 0.00005 0.00424 0.00450 0.00876 -3.10402 D23 -3.11741 0.00003 0.00337 0.00474 0.00808 -3.10933 D24 0.01760 0.00005 0.00120 0.00291 0.00411 0.02171 D25 -1.54982 0.00003 -0.01974 -0.00867 -0.02725 -1.57708 D26 1.54012 0.00023 -0.02611 0.00011 -0.02492 1.51521 D27 -0.12028 -0.00016 -0.01861 -0.00425 -0.02299 -0.14327 D28 2.96966 0.00004 -0.02498 0.00453 -0.02065 2.94901 D29 3.06231 -0.00011 -0.01164 -0.00722 -0.01884 3.04347 D30 -0.13093 0.00010 -0.01801 0.00156 -0.01651 -0.14744 D31 -1.02804 0.00021 0.03917 0.00559 0.04471 -0.98333 D32 2.15288 0.00019 0.04569 0.00274 0.04833 2.20121 D33 0.16675 0.00009 0.02580 0.00643 0.03237 0.19912 D34 -2.93551 0.00007 0.03232 0.00358 0.03598 -2.89953 D35 -2.92079 -0.00013 0.03236 -0.00287 0.02967 -2.89111 D36 0.26014 -0.00015 0.03888 -0.00572 0.03329 0.29343 D37 -1.74029 -0.00058 -0.00458 -0.01054 -0.01552 -1.75581 D38 1.39327 -0.00058 -0.00716 -0.01044 -0.01800 1.37527 D39 -3.04930 -0.00002 0.01407 -0.00853 0.00578 -3.04352 D40 0.08426 -0.00002 0.01149 -0.00842 0.00331 0.08756 D41 0.03687 0.00021 0.00728 0.00098 0.00843 0.04530 D42 -3.11275 0.00021 0.00470 0.00109 0.00596 -3.10680 D43 -0.12332 0.00006 -0.01842 -0.00233 -0.02066 -0.14398 D44 3.05796 -0.00007 -0.01268 -0.00531 -0.01800 3.03996 D45 2.98056 0.00009 -0.02473 0.00036 -0.02427 2.95629 D46 -0.12133 -0.00004 -0.01899 -0.00263 -0.02162 -0.14296 D47 -3.11517 0.00000 0.00363 0.00051 0.00416 -3.11102 D48 0.04336 -0.00001 0.00599 -0.00071 0.00529 0.04866 D49 0.06666 -0.00002 0.01033 -0.00238 0.00793 0.07460 D50 -3.05798 -0.00004 0.01269 -0.00361 0.00907 -3.04892 D51 0.02136 -0.00011 0.00220 -0.00399 -0.00189 0.01947 D52 -3.11358 -0.00013 0.00439 -0.00211 0.00216 -3.11142 D53 3.12206 0.00001 -0.00372 -0.00099 -0.00472 3.11734 D54 -0.01288 -0.00001 -0.00153 0.00088 -0.00067 -0.01355 Item Value Threshold Converged? Maximum Force 0.010513 0.000450 NO RMS Force 0.001382 0.000300 NO Maximum Displacement 0.148819 0.001800 NO RMS Displacement 0.037095 0.001200 NO Predicted change in Energy=-2.210170D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.922839 0.360434 -1.041576 2 8 0 -3.195487 0.787128 -0.438705 3 8 0 -1.803335 -1.014876 -1.537143 4 6 0 -0.249025 -0.394679 1.925779 5 6 0 0.342872 0.787732 1.628016 6 6 0 1.416955 0.887555 0.642007 7 6 0 1.966710 -0.398724 0.110762 8 6 0 1.222517 -1.617951 0.421129 9 6 0 0.183071 -1.623462 1.285856 10 1 0 -1.067629 -0.433311 2.639510 11 1 0 -0.002711 1.708359 2.092447 12 1 0 1.562047 -2.540950 -0.042038 13 1 0 -0.334518 -2.549440 1.519356 14 6 0 1.822479 2.105325 0.214445 15 1 0 2.551122 2.234297 -0.578509 16 1 0 1.417900 3.013003 0.652000 17 6 0 3.122923 -0.479745 -0.586061 18 1 0 3.471574 -1.430350 -0.977995 19 1 0 3.756868 0.380674 -0.771077 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.471447 0.000000 3 O 1.466747 2.528216 0.000000 4 C 3.489562 3.958420 3.846083 0.000000 5 C 3.527428 4.097722 4.227746 1.355397 0.000000 6 C 3.777106 4.738422 4.328765 2.463267 1.461449 7 C 4.127080 5.325076 4.160345 2.864225 2.519243 8 C 3.993341 5.103184 3.654355 2.434297 2.831548 9 C 3.713171 4.494409 3.505070 1.451246 2.440587 10 H 3.861581 3.936072 4.280645 1.086746 2.122164 11 H 3.914830 4.177226 4.881822 2.123963 1.087510 12 H 4.643440 5.819586 3.986231 3.429106 3.918621 13 H 4.189093 4.811636 3.722163 2.194421 3.406961 14 C 4.318523 5.229172 5.094139 3.670125 2.433818 15 H 4.872588 5.927677 5.517010 4.585171 3.440591 16 H 4.589647 5.237127 5.602903 4.001681 2.657089 17 C 5.135475 6.445850 5.045686 4.205545 3.773237 18 H 5.684245 7.046825 5.320708 4.831913 4.636805 19 H 5.686180 6.972153 5.783621 4.890949 4.192458 6 7 8 9 10 6 C 0.000000 7 C 1.496318 0.000000 8 C 2.522728 1.461733 0.000000 9 C 2.870927 2.462153 1.352121 0.000000 10 H 3.450777 3.950060 3.401376 2.193875 0.000000 11 H 2.189280 3.499357 3.919035 3.433094 2.453585 12 H 3.499088 2.185459 1.087075 2.122890 4.306744 13 H 3.956050 3.450415 2.120880 1.086212 2.504037 14 C 1.352857 2.510342 3.776965 4.211821 4.547345 15 H 2.142360 2.783780 4.195746 4.895490 5.528755 16 H 2.125471 3.497715 4.640820 4.839771 4.690963 17 C 2.507586 1.352389 2.433411 3.668091 5.288402 18 H 3.495505 2.124679 2.655372 3.997070 5.889380 19 H 2.780095 2.142374 3.440755 4.584709 5.964096 11 12 13 14 15 11 H 0.000000 12 H 5.006109 0.000000 13 H 4.308989 2.456620 0.000000 14 C 2.648735 4.660631 5.293606 0.000000 15 H 3.732650 4.906022 5.967587 1.084587 0.000000 16 H 2.407306 5.599005 5.896104 1.085825 1.845189 17 C 4.661737 2.642132 4.546462 3.002424 2.773632 18 H 5.599087 2.399113 4.687799 4.079513 3.799534 19 H 4.908865 3.726207 5.529112 2.772640 2.219645 16 17 18 19 16 H 0.000000 17 C 4.079115 0.000000 18 H 5.159248 1.085735 0.000000 19 H 3.798035 1.084637 1.844997 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 16 0 2.138713 -0.288874 -0.617171 2 8 0 3.243371 -0.680495 0.272504 3 8 0 2.095540 1.086687 -1.124432 4 6 0 -0.221591 0.383228 1.863612 5 6 0 -0.685052 -0.814552 1.430453 6 6 0 -1.487648 -0.939053 0.215475 7 6 0 -1.936769 0.334107 -0.429755 8 6 0 -1.329787 1.573433 0.052227 9 6 0 -0.528588 1.603751 1.140985 10 1 0 0.400397 0.441058 2.752884 11 1 0 -0.430248 -1.728145 1.962526 12 1 0 -1.579100 2.489577 -0.477163 13 1 0 -0.113262 2.543493 1.493470 14 6 0 -1.737991 -2.164939 -0.299070 15 1 0 -2.250690 -2.309404 -1.243844 16 1 0 -1.419937 -3.063438 0.221081 17 6 0 -2.894389 0.384891 -1.383350 18 1 0 -3.170542 1.327638 -1.845721 19 1 0 -3.436422 -0.493525 -1.716548 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3814443 0.6167850 0.5892946 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 651.6589914967 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= 5.17D-04 NBF= 185 NBsUse= 185 1.00D-06 EigRej= -1.00D+00 NBFU= 185 Initial guess from the checkpoint file: "H:\Trans_states_complab\tut_ex3_xyl_chel\extra_endo_reactants_B3LYPmin.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999988 0.003211 -0.003651 -0.001004 Ang= 0.57 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) = -858.197081013 A.U. after 14 cycles NFock= 14 Conv=0.81D-08 -V/T= 2.0068 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 16 -0.004154428 0.001019574 0.002107671 2 8 0.004870483 -0.002323302 -0.002518705 3 8 -0.000760113 0.001650697 0.000901130 4 6 -0.000453722 -0.000637233 -0.000532371 5 6 -0.000891970 0.000117531 0.000024140 6 6 -0.000040115 -0.000102526 -0.000372168 7 6 0.000485554 -0.000058589 0.000131931 8 6 0.000172407 -0.000119452 -0.000102991 9 6 0.000183605 -0.000119200 0.000436020 10 1 0.000172757 0.000161148 0.000119319 11 1 0.000321376 0.000058211 -0.000281585 12 1 -0.000030840 0.000141152 0.000054412 13 1 0.000017883 0.000115971 -0.000063545 14 6 0.000128305 0.000247250 0.000150584 15 1 0.000284893 -0.000036978 -0.000034198 16 1 -0.000388463 0.000101404 0.000096816 17 6 0.000123611 -0.000120081 -0.000145679 18 1 -0.000099819 -0.000304423 0.000053161 19 1 0.000058593 0.000208842 -0.000023943 ------------------------------------------------------------------- Cartesian Forces: Max 0.004870483 RMS 0.001072628 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005485387 RMS 0.000600274 Search for a local minimum. Step number 9 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 8 9 DE= -2.54D-04 DEPred=-2.21D-04 R= 1.15D+00 TightC=F SS= 1.41D+00 RLast= 2.71D-01 DXNew= 2.0533D+00 8.1217D-01 Trust test= 1.15D+00 RLast= 2.71D-01 DXMaxT set to 1.22D+00 ITU= 1 1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00110 0.01104 0.01153 0.01379 0.01628 Eigenvalues --- 0.01773 0.02020 0.02102 0.02631 0.02804 Eigenvalues --- 0.02836 0.02838 0.02864 0.02874 0.04230 Eigenvalues --- 0.05359 0.05916 0.07880 0.09365 0.11421 Eigenvalues --- 0.12494 0.14108 0.15670 0.15985 0.15994 Eigenvalues --- 0.16000 0.16001 0.16050 0.17614 0.19796 Eigenvalues --- 0.20956 0.22353 0.27447 0.30396 0.33543 Eigenvalues --- 0.34722 0.34772 0.34828 0.34941 0.35310 Eigenvalues --- 0.35967 0.35993 0.36050 0.36425 0.38945 Eigenvalues --- 0.48993 0.53256 0.56417 0.56603 0.76732 Eigenvalues --- 1.13035 RFO step: Lambda=-5.33077843D-05 EMin= 1.10417524D-03 Quartic linear search produced a step of 0.39798. Iteration 1 RMS(Cart)= 0.01453623 RMS(Int)= 0.00022370 Iteration 2 RMS(Cart)= 0.00010679 RMS(Int)= 0.00020234 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00020234 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78063 -0.00549 -0.00336 -0.00354 -0.00644 2.77419 R2 2.77175 -0.00191 -0.00503 0.00041 -0.00463 2.76712 R3 6.59432 0.00002 -0.03349 0.00177 -0.03135 6.56296 R4 6.66587 -0.00036 -0.01270 -0.00858 -0.02126 6.64461 R5 7.13770 0.00057 0.00971 -0.00133 0.00855 7.14625 R6 7.48033 -0.00003 0.04720 -0.00362 0.04321 7.52354 R7 7.74357 -0.00048 0.04659 -0.01017 0.03623 7.77981 R8 2.56133 0.00015 -0.00035 0.00064 0.00018 2.56151 R9 2.74246 -0.00009 0.00066 -0.00058 0.00009 2.74254 R10 2.05365 -0.00006 0.00020 -0.00019 0.00001 2.05367 R11 2.76174 0.00002 0.00055 0.00058 0.00107 2.76281 R12 2.05510 -0.00017 -0.00009 -0.00039 -0.00048 2.05462 R13 2.82763 0.00047 -0.00083 0.00113 0.00028 2.82792 R14 2.55653 0.00022 -0.00056 0.00065 0.00009 2.55662 R15 2.76228 0.00005 0.00045 -0.00004 0.00035 2.76263 R16 2.55564 0.00014 -0.00064 0.00061 -0.00004 2.55561 R17 2.55514 0.00016 -0.00042 0.00061 0.00014 2.55528 R18 2.05427 -0.00015 -0.00003 -0.00036 -0.00039 2.05389 R19 2.05264 -0.00012 -0.00016 -0.00015 -0.00031 2.05234 R20 2.04957 0.00021 0.00024 0.00034 0.00059 2.05016 R21 2.05191 0.00027 0.00030 0.00038 0.00068 2.05259 R22 2.05174 0.00022 0.00023 0.00031 0.00053 2.05228 R23 2.04967 0.00020 0.00028 0.00030 0.00058 2.05025 A1 2.07237 -0.00105 0.00020 -0.00314 -0.00397 2.06839 A2 2.14321 0.00122 0.02096 0.00075 0.02172 2.16494 A3 1.61614 -0.00006 -0.00354 -0.00008 -0.00382 1.61232 A4 1.89331 0.00008 0.00021 0.00022 0.00019 1.89350 A5 1.78177 0.00015 0.00338 0.00007 0.00318 1.78495 A6 0.68730 -0.00004 0.00030 0.00041 0.00055 0.68785 A7 1.52185 0.00065 0.00052 0.00385 0.00475 1.52661 A8 1.77711 -0.00036 -0.00951 0.00134 -0.00845 1.76867 A9 1.78342 -0.00010 0.00151 0.00301 0.00417 1.78758 A10 1.41236 0.00037 -0.00403 0.00111 -0.00264 1.40972 A11 2.10802 0.00014 0.00081 -0.00096 -0.00011 2.10791 A12 2.09930 -0.00026 0.00001 -0.00076 -0.00075 2.09855 A13 2.07576 0.00012 -0.00083 0.00174 0.00085 2.07661 A14 1.79429 -0.00047 -0.00124 -0.00119 -0.00273 1.79156 A15 1.86957 -0.00035 0.00090 0.00301 0.00363 1.87320 A16 1.51188 0.00031 -0.00293 -0.00010 -0.00270 1.50918 A17 2.12793 -0.00011 -0.00169 0.00108 -0.00072 2.12720 A18 2.10124 0.00040 0.00267 0.00082 0.00347 2.10470 A19 2.05313 -0.00029 -0.00104 -0.00168 -0.00259 2.05054 A20 1.61746 0.00056 0.00754 0.00353 0.01126 1.62873 A21 1.82327 -0.00022 0.00083 -0.00001 0.00066 1.82393 A22 2.03850 0.00008 0.00007 -0.00014 -0.00008 2.03842 A23 2.08865 -0.00019 0.00155 -0.00174 -0.00010 2.08855 A24 2.15490 0.00012 -0.00157 0.00198 0.00031 2.15521 A25 2.04270 -0.00016 -0.00001 -0.00088 -0.00096 2.04173 A26 2.15142 0.00052 -0.00120 0.00205 0.00087 2.15229 A27 2.08828 -0.00036 0.00116 -0.00111 0.00009 2.08837 A28 2.13007 0.00010 -0.00119 0.00103 -0.00024 2.12984 A29 2.04735 -0.00007 -0.00015 -0.00010 -0.00021 2.04714 A30 2.10497 -0.00003 0.00130 -0.00092 0.00043 2.10540 A31 2.10301 -0.00004 0.00009 0.00017 0.00025 2.10326 A32 2.07732 0.00001 -0.00138 0.00050 -0.00088 2.07644 A33 2.10281 0.00003 0.00128 -0.00066 0.00062 2.10343 A34 2.14062 0.00007 -0.00056 0.00030 -0.00025 2.14037 A35 2.10996 -0.00027 0.00165 -0.00242 -0.00077 2.10919 A36 2.03256 0.00020 -0.00110 0.00211 0.00100 2.03356 A37 2.10946 -0.00028 0.00148 -0.00244 -0.00095 2.10851 A38 2.14130 0.00007 -0.00044 0.00028 -0.00016 2.14114 A39 2.03229 0.00021 -0.00105 0.00215 0.00110 2.03339 D1 0.25723 0.00038 0.01054 0.00138 0.01185 0.26908 D2 -1.81947 0.00014 0.01191 -0.00130 0.01050 -1.80897 D3 -1.59230 0.00006 0.00078 0.00129 0.00213 -1.59017 D4 2.61419 -0.00018 0.00216 -0.00139 0.00078 2.61497 D5 -2.88132 -0.00008 0.00918 -0.00140 0.00770 -2.87362 D6 2.52951 -0.00022 0.02842 -0.00549 0.02363 2.55315 D7 -1.56147 0.00005 0.02952 -0.00216 0.02813 -1.53334 D8 0.15065 0.00003 0.00576 -0.00147 0.00393 0.15458 D9 2.34285 0.00031 0.00687 0.00186 0.00843 2.35129 D10 1.53247 -0.00026 -0.00421 -0.00151 -0.00615 1.52631 D11 -2.55852 0.00001 -0.00310 0.00182 -0.00165 -2.56017 D12 1.28358 -0.00051 0.01506 -0.00443 0.01025 1.29383 D13 0.01917 0.00008 0.00022 -0.00298 -0.00273 0.01644 D14 3.11439 0.00010 -0.00156 0.00286 0.00129 3.11569 D15 -3.10635 -0.00006 0.00210 -0.00450 -0.00237 -3.10872 D16 -0.01113 -0.00004 0.00032 0.00134 0.00165 -0.00948 D17 1.39427 0.00014 0.01389 -0.00065 0.01333 1.40759 D18 -1.75787 0.00018 0.01231 -0.00047 0.01193 -1.74595 D19 1.66820 -0.00031 0.00722 -0.00008 0.00700 1.67520 D20 -1.48394 -0.00026 0.00564 0.00009 0.00561 -1.47833 D21 0.04812 -0.00005 0.00507 0.00166 0.00672 0.05484 D22 -3.10402 0.00000 0.00349 0.00183 0.00532 -3.09870 D23 -3.10933 0.00009 0.00321 0.00314 0.00636 -3.10298 D24 0.02171 0.00013 0.00164 0.00331 0.00496 0.02667 D25 -1.57708 -0.00002 -0.01085 -0.00168 -0.01225 -1.58932 D26 1.51521 0.00007 -0.00992 0.00029 -0.00936 1.50585 D27 -0.14327 -0.00005 -0.00915 0.00311 -0.00607 -0.14934 D28 2.94901 0.00004 -0.00822 0.00508 -0.00318 2.94583 D29 3.04347 -0.00009 -0.00750 -0.00263 -0.01012 3.03334 D30 -0.14744 0.00000 -0.00657 -0.00066 -0.00724 -0.15467 D31 -0.98333 0.00006 0.01779 -0.00096 0.01684 -0.96650 D32 2.20121 0.00008 0.01923 -0.00247 0.01676 2.21797 D33 0.19912 -0.00002 0.01288 -0.00210 0.01081 0.20993 D34 -2.89953 0.00000 0.01432 -0.00361 0.01073 -2.88879 D35 -2.89111 -0.00010 0.01181 -0.00404 0.00782 -2.88329 D36 0.29343 -0.00009 0.01325 -0.00555 0.00774 0.30117 D37 -1.75581 -0.00048 -0.00618 -0.00692 -0.01318 -1.76899 D38 1.37527 -0.00050 -0.00716 -0.00783 -0.01508 1.36019 D39 -3.04352 0.00003 0.00230 -0.00365 -0.00130 -3.04482 D40 0.08756 0.00001 0.00132 -0.00457 -0.00320 0.08436 D41 0.04530 0.00013 0.00335 -0.00161 0.00177 0.04708 D42 -3.10680 0.00010 0.00237 -0.00253 -0.00013 -3.10692 D43 -0.14398 0.00005 -0.00822 0.00082 -0.00738 -0.15136 D44 3.03996 0.00001 -0.00717 0.00051 -0.00665 3.03331 D45 2.95629 0.00006 -0.00966 0.00235 -0.00728 2.94901 D46 -0.14296 0.00002 -0.00860 0.00204 -0.00655 -0.14951 D47 -3.11102 -0.00005 0.00165 -0.00135 0.00030 -3.11071 D48 0.04866 -0.00003 0.00211 -0.00075 0.00136 0.05001 D49 0.07460 -0.00004 0.00316 -0.00291 0.00025 0.07484 D50 -3.04892 -0.00002 0.00361 -0.00230 0.00130 -3.04762 D51 0.01947 -0.00001 -0.00075 -0.00054 -0.00131 0.01816 D52 -3.11142 -0.00005 0.00086 -0.00072 0.00012 -3.11130 D53 3.11734 0.00004 -0.00188 -0.00021 -0.00208 3.11527 D54 -0.01355 -0.00001 -0.00027 -0.00039 -0.00065 -0.01420 Item Value Threshold Converged? Maximum Force 0.005485 0.000450 NO RMS Force 0.000600 0.000300 NO Maximum Displacement 0.061183 0.001800 NO RMS Displacement 0.014547 0.001200 NO Predicted change in Energy=-5.162485D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.941283 0.361666 -1.018203 2 8 0 -3.217867 0.805756 -0.445272 3 8 0 -1.835712 -1.014552 -1.507132 4 6 0 -0.248086 -0.397975 1.917365 5 6 0 0.342664 0.785567 1.621379 6 6 0 1.418376 0.886647 0.636435 7 6 0 1.975371 -0.399284 0.111500 8 6 0 1.228041 -1.618634 0.414636 9 6 0 0.184461 -1.625107 1.274482 10 1 0 -1.066154 -0.437809 2.631656 11 1 0 0.000294 1.706563 2.086865 12 1 0 1.569110 -2.540492 -0.049194 13 1 0 -0.335852 -2.550534 1.503311 14 6 0 1.820842 2.104859 0.207091 15 1 0 2.551408 2.234271 -0.584445 16 1 0 1.410030 3.011988 0.640853 17 6 0 3.139080 -0.480374 -0.572686 18 1 0 3.491391 -1.431791 -0.960134 19 1 0 3.775379 0.380253 -0.750304 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.468036 0.000000 3 O 1.464299 2.520202 0.000000 4 C 3.472971 3.981284 3.824644 0.000000 5 C 3.516177 4.116896 4.215843 1.355494 0.000000 6 C 3.781632 4.761447 4.335726 2.463357 1.462015 7 C 4.146740 5.360208 4.186033 2.864422 2.519790 8 C 4.002403 5.136459 3.666700 2.434575 2.832015 9 C 3.704384 4.521337 3.491598 1.451292 2.440638 10 H 3.837510 3.955226 4.249049 1.086753 2.121809 11 H 3.901271 4.192818 4.867463 2.125912 1.087257 12 H 4.656647 5.854008 4.005857 3.429277 3.918885 13 H 4.173290 4.834012 3.697511 2.193777 3.406449 14 C 4.323616 5.244219 5.102908 3.670105 2.434286 15 H 4.886622 5.945129 5.536517 4.585296 3.441359 16 H 4.583446 5.240663 5.600152 4.000835 2.656624 17 C 5.168907 6.486997 5.089900 4.204764 3.773125 18 H 5.721347 7.091251 5.371343 4.830370 4.636310 19 H 5.722966 7.012816 5.831176 4.889823 4.191980 6 7 8 9 10 6 C 0.000000 7 C 1.496469 0.000000 8 C 2.522272 1.461919 0.000000 9 C 2.870288 2.462220 1.352197 0.000000 10 H 3.450793 3.950132 3.401890 2.194455 0.000000 11 H 2.187914 3.498226 3.919266 3.434225 2.456102 12 H 3.498298 2.185324 1.086871 2.123041 4.307302 13 H 3.955123 3.450618 2.121181 1.086050 2.504019 14 C 1.352906 2.510727 3.776095 4.210666 4.547352 15 H 2.142522 2.784200 4.194561 4.894164 5.529021 16 H 2.125362 3.498085 4.639715 4.837990 4.689976 17 C 2.508294 1.352370 2.433621 3.667726 5.287117 18 H 3.495938 2.124332 2.654743 3.995831 5.887289 19 H 2.781177 2.142525 3.441158 4.584312 5.962157 11 12 13 14 15 11 H 0.000000 12 H 5.006137 0.000000 13 H 4.310035 2.457489 0.000000 14 C 2.646995 4.659220 5.291899 0.000000 15 H 3.731295 4.904056 5.965681 1.084899 0.000000 16 H 2.404671 5.597455 5.893521 1.086185 1.846332 17 C 4.659172 2.642524 4.546480 3.004868 2.777551 18 H 5.596537 2.398790 4.686997 4.081794 3.803251 19 H 4.905089 3.726919 5.529061 2.776885 2.227778 16 17 18 19 16 H 0.000000 17 C 4.081529 0.000000 18 H 5.161627 1.086018 0.000000 19 H 3.802134 1.084944 1.846126 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 16 0 2.143594 -0.287465 -0.606280 2 8 0 3.266379 -0.685476 0.251667 3 8 0 2.105105 1.085034 -1.115139 4 6 0 -0.214813 0.402514 1.847977 5 6 0 -0.676631 -0.801333 1.429836 6 6 0 -1.488178 -0.939771 0.221650 7 6 0 -1.953607 0.325935 -0.427027 8 6 0 -1.342618 1.571324 0.034391 9 6 0 -0.529636 1.614321 1.114042 10 1 0 0.411823 0.470864 2.733239 11 1 0 -0.419145 -1.710133 1.968268 12 1 0 -1.599259 2.481031 -0.502134 13 1 0 -0.111182 2.557785 1.452090 14 6 0 -1.734643 -2.171016 -0.281984 15 1 0 -2.254957 -2.325480 -1.221356 16 1 0 -1.403750 -3.063363 0.241490 17 6 0 -2.927523 0.365609 -1.364480 18 1 0 -3.214001 1.304266 -1.829548 19 1 0 -3.472995 -0.517493 -1.680225 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3933846 0.6138206 0.5839215 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 651.5316955317 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= 5.20D-04 NBF= 185 NBsUse= 185 1.00D-06 EigRej= -1.00D+00 NBFU= 185 Initial guess from the checkpoint file: "H:\Trans_states_complab\tut_ex3_xyl_chel\extra_endo_reactants_B3LYPmin.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 0.003943 -0.001323 -0.001094 Ang= 0.49 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) = -858.197145814 A.U. after 13 cycles NFock= 13 Conv=0.72D-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 16 -0.001589502 0.002122763 0.001232906 2 8 0.001590736 -0.000661986 -0.000590870 3 8 -0.000013269 -0.001100714 -0.000248690 4 6 -0.000559573 -0.000314615 -0.000583242 5 6 -0.000178752 0.000026906 -0.000352197 6 6 0.000089929 -0.000241981 -0.000107037 7 6 0.000186104 0.000008483 0.000153463 8 6 0.000112797 0.000094126 -0.000029721 9 6 0.000264453 -0.000048696 0.000525553 10 1 0.000139892 0.000052188 0.000109672 11 1 -0.000054042 0.000028703 -0.000121148 12 1 -0.000022703 -0.000012675 0.000032810 13 1 0.000038466 -0.000018359 -0.000071053 14 6 0.000033100 0.000228103 0.000056960 15 1 0.000129711 -0.000036788 0.000109111 16 1 -0.000185629 -0.000041365 -0.000017126 17 6 0.000151967 -0.000041326 -0.000142566 18 1 -0.000081594 -0.000080107 0.000058443 19 1 -0.000052091 0.000037339 -0.000015267 ------------------------------------------------------------------- Cartesian Forces: Max 0.002122763 RMS 0.000509741 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001662231 RMS 0.000225612 Search for a local minimum. Step number 10 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 DE= -6.48D-05 DEPred=-5.16D-05 R= 1.26D+00 TightC=F SS= 1.41D+00 RLast= 1.00D-01 DXNew= 2.0533D+00 2.9999D-01 Trust test= 1.26D+00 RLast= 1.00D-01 DXMaxT set to 1.22D+00 ITU= 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00132 0.01092 0.01145 0.01379 0.01575 Eigenvalues --- 0.01770 0.01900 0.02102 0.02500 0.02762 Eigenvalues --- 0.02836 0.02838 0.02853 0.02878 0.04066 Eigenvalues --- 0.05167 0.05848 0.07814 0.09182 0.10831 Eigenvalues --- 0.12230 0.14084 0.15682 0.15987 0.15999 Eigenvalues --- 0.16000 0.16005 0.16068 0.17595 0.19266 Eigenvalues --- 0.20957 0.22292 0.27368 0.30407 0.33562 Eigenvalues --- 0.34721 0.34770 0.34829 0.34941 0.35348 Eigenvalues --- 0.35966 0.35993 0.36047 0.36486 0.38894 Eigenvalues --- 0.48973 0.53245 0.56417 0.56664 0.82006 Eigenvalues --- 1.12428 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 RFO step: Lambda=-1.07593802D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.40432 -0.40432 Iteration 1 RMS(Cart)= 0.00428705 RMS(Int)= 0.00002553 Iteration 2 RMS(Cart)= 0.00001156 RMS(Int)= 0.00002355 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002355 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77419 -0.00166 -0.00261 -0.00194 -0.00449 2.76969 R2 2.76712 0.00112 -0.00187 0.00065 -0.00122 2.76591 R3 6.56296 0.00003 -0.01268 0.01096 -0.00167 6.56130 R4 6.64461 -0.00028 -0.00860 -0.00421 -0.01280 6.63181 R5 7.14625 0.00032 0.00346 -0.00594 -0.00246 7.14379 R6 7.52354 -0.00001 0.01747 -0.02063 -0.00322 7.52032 R7 7.77981 -0.00030 0.01465 -0.02715 -0.01252 7.76729 R8 2.56151 0.00015 0.00007 -0.00008 -0.00002 2.56149 R9 2.74254 -0.00007 0.00003 -0.00012 -0.00008 2.74246 R10 2.05367 -0.00004 0.00001 -0.00007 -0.00007 2.05360 R11 2.76281 -0.00012 0.00043 0.00020 0.00063 2.76344 R12 2.05462 -0.00001 -0.00019 0.00009 -0.00011 2.05451 R13 2.82792 0.00010 0.00012 0.00006 0.00017 2.82808 R14 2.55662 0.00008 0.00004 0.00002 0.00006 2.55668 R15 2.76263 -0.00003 0.00014 -0.00001 0.00012 2.76275 R16 2.55561 0.00007 -0.00001 0.00000 -0.00002 2.55559 R17 2.55528 0.00006 0.00006 -0.00004 0.00001 2.55529 R18 2.05389 -0.00001 -0.00016 0.00009 -0.00006 2.05382 R19 2.05234 -0.00002 -0.00012 0.00001 -0.00011 2.05223 R20 2.05016 0.00000 0.00024 -0.00016 0.00008 2.05024 R21 2.05259 0.00003 0.00028 -0.00009 0.00019 2.05278 R22 2.05228 0.00002 0.00022 -0.00009 0.00013 2.05240 R23 2.05025 0.00000 0.00023 -0.00015 0.00008 2.05033 A1 2.06839 -0.00027 -0.00161 0.00120 -0.00052 2.06787 A2 2.16494 0.00037 0.00878 -0.00726 0.00154 2.16648 A3 1.61232 -0.00010 -0.00154 0.00080 -0.00077 1.61155 A4 1.89350 -0.00006 0.00008 -0.00067 -0.00062 1.89288 A5 1.78495 -0.00005 0.00128 -0.00265 -0.00140 1.78355 A6 0.68785 -0.00003 0.00022 0.00019 0.00039 0.68824 A7 1.52661 0.00046 0.00192 0.00380 0.00576 1.53237 A8 1.76867 -0.00016 -0.00341 0.00411 0.00067 1.76934 A9 1.78758 0.00024 0.00168 0.00348 0.00512 1.79270 A10 1.40972 0.00006 -0.00107 0.00193 0.00089 1.41060 A11 2.10791 0.00001 -0.00004 -0.00042 -0.00046 2.10745 A12 2.09855 -0.00006 -0.00030 -0.00005 -0.00035 2.09820 A13 2.07661 0.00005 0.00034 0.00051 0.00085 2.07745 A14 1.79156 -0.00032 -0.00110 -0.00111 -0.00224 1.78932 A15 1.87320 0.00004 0.00147 0.00236 0.00380 1.87700 A16 1.50918 -0.00008 -0.00109 -0.00030 -0.00136 1.50782 A17 2.12720 -0.00003 -0.00029 0.00069 0.00037 2.12757 A18 2.10470 0.00007 0.00140 0.00023 0.00162 2.10633 A19 2.05054 -0.00004 -0.00105 -0.00075 -0.00179 2.04875 A20 1.62873 0.00036 0.00455 0.00087 0.00544 1.63417 A21 1.82393 -0.00014 0.00027 0.00045 0.00069 1.82461 A22 2.03842 0.00007 -0.00003 0.00024 0.00021 2.03863 A23 2.08855 -0.00014 -0.00004 -0.00110 -0.00112 2.08743 A24 2.15521 0.00007 0.00012 0.00096 0.00106 2.15627 A25 2.04173 -0.00008 -0.00039 -0.00012 -0.00052 2.04122 A26 2.15229 0.00023 0.00035 0.00083 0.00118 2.15347 A27 2.08837 -0.00015 0.00004 -0.00061 -0.00057 2.08780 A28 2.12984 0.00008 -0.00010 0.00069 0.00058 2.13041 A29 2.04714 0.00000 -0.00009 -0.00013 -0.00021 2.04693 A30 2.10540 -0.00008 0.00017 -0.00049 -0.00031 2.10508 A31 2.10326 -0.00004 0.00010 0.00002 0.00012 2.10338 A32 2.07644 0.00010 -0.00036 0.00046 0.00010 2.07654 A33 2.10343 -0.00006 0.00025 -0.00048 -0.00023 2.10320 A34 2.14037 0.00003 -0.00010 0.00037 0.00027 2.14064 A35 2.10919 -0.00014 -0.00031 -0.00059 -0.00090 2.10829 A36 2.03356 0.00011 0.00040 0.00023 0.00063 2.03420 A37 2.10851 -0.00014 -0.00039 -0.00060 -0.00099 2.10752 A38 2.14114 0.00002 -0.00006 0.00031 0.00024 2.14139 A39 2.03339 0.00012 0.00044 0.00032 0.00076 2.03414 D1 0.26908 0.00014 0.00479 -0.00452 0.00027 0.26934 D2 -1.80897 0.00001 0.00425 -0.00607 -0.00183 -1.81080 D3 -1.59017 0.00008 0.00086 0.00081 0.00167 -1.58850 D4 2.61497 -0.00005 0.00032 -0.00074 -0.00043 2.61454 D5 -2.87362 -0.00004 0.00311 -0.00632 -0.00321 -2.87684 D6 2.55315 -0.00013 0.00955 -0.01370 -0.00406 2.54908 D7 -1.53334 0.00004 0.01137 -0.01225 -0.00077 -1.53411 D8 0.15458 -0.00003 0.00159 -0.00467 -0.00313 0.15146 D9 2.35129 0.00014 0.00341 -0.00322 0.00016 2.35145 D10 1.52631 -0.00015 -0.00249 0.00013 -0.00241 1.52390 D11 -2.56017 0.00002 -0.00067 0.00159 0.00088 -2.55929 D12 1.29383 -0.00019 0.00414 -0.00701 -0.00292 1.29091 D13 0.01644 0.00008 -0.00110 -0.00165 -0.00275 0.01369 D14 3.11569 0.00013 0.00052 0.00304 0.00357 3.11926 D15 -3.10872 -0.00011 -0.00096 -0.00421 -0.00517 -3.11389 D16 -0.00948 -0.00006 0.00067 0.00048 0.00115 -0.00833 D17 1.40759 0.00001 0.00539 -0.00493 0.00046 1.40806 D18 -1.74595 0.00006 0.00482 -0.00462 0.00020 -1.74575 D19 1.67520 -0.00012 0.00283 -0.00227 0.00055 1.67575 D20 -1.47833 -0.00008 0.00227 -0.00197 0.00028 -1.47805 D21 0.05484 -0.00011 0.00272 -0.00060 0.00212 0.05696 D22 -3.09870 -0.00006 0.00215 -0.00030 0.00186 -3.09684 D23 -3.10298 0.00008 0.00257 0.00193 0.00450 -3.09847 D24 0.02667 0.00013 0.00200 0.00223 0.00424 0.03091 D25 -1.58932 -0.00014 -0.00495 0.00124 -0.00369 -1.59301 D26 1.50585 -0.00009 -0.00378 0.00362 -0.00015 1.50570 D27 -0.14934 0.00000 -0.00245 0.00514 0.00268 -0.14666 D28 2.94583 0.00006 -0.00129 0.00752 0.00622 2.95205 D29 3.03334 -0.00005 -0.00409 0.00056 -0.00352 3.02983 D30 -0.15467 0.00001 -0.00293 0.00294 0.00002 -0.15465 D31 -0.96650 -0.00002 0.00681 -0.00738 -0.00057 -0.96706 D32 2.21797 0.00001 0.00677 -0.00989 -0.00311 2.21486 D33 0.20993 -0.00007 0.00437 -0.00644 -0.00207 0.20787 D34 -2.88879 -0.00005 0.00434 -0.00895 -0.00461 -2.89340 D35 -2.88329 -0.00013 0.00316 -0.00886 -0.00570 -2.88899 D36 0.30117 -0.00010 0.00313 -0.01137 -0.00824 0.29293 D37 -1.76899 -0.00033 -0.00533 -0.00503 -0.01037 -1.77936 D38 1.36019 -0.00032 -0.00610 -0.00396 -0.01007 1.35013 D39 -3.04482 -0.00001 -0.00053 -0.00569 -0.00621 -3.05104 D40 0.08436 0.00000 -0.00129 -0.00462 -0.00591 0.07845 D41 0.04708 0.00005 0.00072 -0.00317 -0.00245 0.04463 D42 -3.10692 0.00006 -0.00005 -0.00210 -0.00215 -3.10907 D43 -0.15136 0.00006 -0.00298 0.00453 0.00155 -0.14981 D44 3.03331 0.00005 -0.00269 0.00280 0.00011 3.03342 D45 2.94901 0.00004 -0.00294 0.00698 0.00404 2.95305 D46 -0.14951 0.00003 -0.00265 0.00525 0.00260 -0.14691 D47 -3.11071 -0.00003 0.00012 -0.00034 -0.00021 -3.11093 D48 0.05001 -0.00005 0.00055 -0.00177 -0.00121 0.04880 D49 0.07484 -0.00001 0.00010 -0.00292 -0.00283 0.07201 D50 -3.04762 -0.00003 0.00053 -0.00435 -0.00383 -3.05144 D51 0.01816 0.00004 -0.00053 -0.00098 -0.00152 0.01664 D52 -3.11130 0.00000 0.00005 -0.00129 -0.00125 -3.11255 D53 3.11527 0.00005 -0.00084 0.00082 -0.00003 3.11524 D54 -0.01420 0.00001 -0.00026 0.00050 0.00024 -0.01395 Item Value Threshold Converged? Maximum Force 0.001662 0.000450 NO RMS Force 0.000226 0.000300 YES Maximum Displacement 0.015115 0.001800 NO RMS Displacement 0.004284 0.001200 NO Predicted change in Energy=-1.733676D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.944881 0.368059 -1.016056 2 8 0 -3.219238 0.809325 -0.442077 3 8 0 -1.839537 -1.006553 -1.507617 4 6 0 -0.249538 -0.399584 1.915145 5 6 0 0.338454 0.784579 1.616208 6 6 0 1.416852 0.885663 0.633709 7 6 0 1.977369 -0.400214 0.112149 8 6 0 1.232113 -1.620281 0.417810 9 6 0 0.186652 -1.627002 1.275372 10 1 0 -1.066225 -0.439419 2.630960 11 1 0 -0.002899 1.706395 2.080682 12 1 0 1.575552 -2.542533 -0.043401 13 1 0 -0.332233 -2.553025 1.504759 14 6 0 1.820412 2.104611 0.207394 15 1 0 2.557000 2.235607 -0.578338 16 1 0 1.404049 3.010556 0.638575 17 6 0 3.140236 -0.481312 -0.573452 18 1 0 3.493361 -1.433987 -0.957242 19 1 0 3.773994 0.380133 -0.756378 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.465658 0.000000 3 O 1.463655 2.517213 0.000000 4 C 3.472089 3.979582 3.822539 0.000000 5 C 3.509405 4.110270 4.208335 1.355485 0.000000 6 C 3.780329 4.759882 4.332416 2.463898 1.462350 7 C 4.152967 5.364222 4.190472 2.865294 2.520312 8 C 4.012824 5.143629 3.676814 2.434626 2.831631 9 C 3.711380 4.526080 3.497917 1.451249 2.440273 10 H 3.837289 3.954540 4.248232 1.086718 2.121559 11 H 3.892586 4.184959 4.858931 2.126824 1.087200 12 H 4.670230 5.863779 4.020696 3.429152 3.918467 13 H 4.181850 4.840492 3.706474 2.193755 3.406147 14 C 4.323178 5.243820 5.100571 3.670436 2.433812 15 H 4.893492 5.951283 5.541182 4.586757 3.441433 16 H 4.575580 5.233356 5.591436 3.999129 2.654474 17 C 5.174528 6.490447 5.093788 4.205990 3.774529 18 H 5.729336 7.096254 5.378235 4.830101 4.636606 19 H 5.724780 7.013435 5.830865 4.892218 4.194720 6 7 8 9 10 6 C 0.000000 7 C 1.496558 0.000000 8 C 2.522003 1.461984 0.000000 9 C 2.870298 2.462674 1.352201 0.000000 10 H 3.451163 3.950875 3.402180 2.194920 0.000000 11 H 2.187013 3.497769 3.918823 3.434529 2.457231 12 H 3.498027 2.185219 1.086837 2.122829 4.307468 13 H 3.955073 3.450829 2.121002 1.085992 2.504876 14 C 1.352937 2.511545 3.776929 4.211257 4.547354 15 H 2.142742 2.785731 4.197084 4.896380 5.530200 16 H 2.124937 3.498453 4.639283 4.836787 4.687662 17 C 2.509165 1.352362 2.433266 3.668026 5.288130 18 H 3.496253 2.123796 2.653057 3.994514 5.886780 19 H 2.782807 2.142695 3.441153 4.585370 5.964347 11 12 13 14 15 11 H 0.000000 12 H 5.005659 0.000000 13 H 4.310778 2.456940 0.000000 14 C 2.644286 4.660343 5.292505 0.000000 15 H 3.728745 4.907140 5.968078 1.084941 0.000000 16 H 2.400002 5.597437 5.892230 1.086283 1.846813 17 C 4.659376 2.641556 4.546317 3.006435 2.778819 18 H 5.595964 2.396241 4.684961 4.083724 3.806082 19 H 4.906404 3.726051 5.529671 2.778338 2.226108 16 17 18 19 16 H 0.000000 17 C 4.083686 0.000000 18 H 5.163895 1.086085 0.000000 19 H 3.805477 1.084988 1.846654 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 16 0 2.146164 -0.290683 -0.603703 2 8 0 3.268364 -0.676482 0.256517 3 8 0 2.104222 1.076316 -1.125088 4 6 0 -0.213217 0.418597 1.842854 5 6 0 -0.668653 -0.790104 1.431808 6 6 0 -1.484137 -0.939812 0.227217 7 6 0 -1.957952 0.319592 -0.427830 8 6 0 -1.352661 1.570693 0.025785 9 6 0 -0.536425 1.624230 1.102511 10 1 0 0.412371 0.495166 2.728141 11 1 0 -0.408816 -1.695059 1.975448 12 1 0 -1.615301 2.476011 -0.515173 13 1 0 -0.121847 2.571865 1.433407 14 6 0 -1.729353 -2.176183 -0.264406 15 1 0 -2.257266 -2.340821 -1.197841 16 1 0 -1.389503 -3.062321 0.264057 17 6 0 -2.931721 0.349670 -1.365781 18 1 0 -3.222974 1.285311 -1.834108 19 1 0 -3.471270 -0.537994 -1.679053 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3944319 0.6133069 0.5832625 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 651.5351301538 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= 5.18D-04 NBF= 185 NBsUse= 185 1.00D-06 EigRej= -1.00D+00 NBFU= 185 Initial guess from the checkpoint file: "H:\Trans_states_complab\tut_ex3_xyl_chel\extra_endo_reactants_B3LYPmin.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 0.003984 -0.000235 -0.001009 Ang= 0.47 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) = -858.197170454 A.U. after 10 cycles NFock= 10 Conv=0.51D-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 16 0.000615716 0.001913091 0.000408268 2 8 -0.000777544 0.000277535 0.000520642 3 8 0.000166736 -0.001842118 -0.000529585 4 6 -0.000493362 -0.000121291 -0.000559901 5 6 0.000186479 -0.000022445 -0.000418553 6 6 0.000120267 -0.000183025 0.000055520 7 6 0.000027636 0.000011100 0.000094364 8 6 0.000065384 0.000117435 -0.000011529 9 6 0.000281311 -0.000064247 0.000516447 10 1 0.000047957 -0.000006612 0.000034373 11 1 -0.000270398 -0.000026605 -0.000095603 12 1 -0.000008015 -0.000035086 0.000025538 13 1 0.000024485 -0.000050027 -0.000037177 14 6 -0.000015476 0.000127862 0.000045104 15 1 0.000039943 0.000010820 0.000090816 16 1 -0.000049072 -0.000056429 -0.000056108 17 6 0.000085164 -0.000036245 -0.000111663 18 1 -0.000023501 0.000020504 0.000035916 19 1 -0.000023710 -0.000034216 -0.000006867 ------------------------------------------------------------------- Cartesian Forces: Max 0.001913091 RMS 0.000423570 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001919904 RMS 0.000220506 Search for a local minimum. Step number 11 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 DE= -2.46D-05 DEPred=-1.73D-05 R= 1.42D+00 TightC=F SS= 1.41D+00 RLast= 3.47D-02 DXNew= 2.0533D+00 1.0405D-01 Trust test= 1.42D+00 RLast= 3.47D-02 DXMaxT set to 1.22D+00 ITU= 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00123 0.00869 0.01123 0.01380 0.01488 Eigenvalues --- 0.01731 0.01804 0.02101 0.02377 0.02734 Eigenvalues --- 0.02836 0.02837 0.02842 0.02879 0.03714 Eigenvalues --- 0.04933 0.05776 0.07621 0.08889 0.10069 Eigenvalues --- 0.11965 0.14072 0.15579 0.15988 0.16000 Eigenvalues --- 0.16000 0.16019 0.16062 0.17638 0.19295 Eigenvalues --- 0.20964 0.22237 0.27268 0.30404 0.33608 Eigenvalues --- 0.34720 0.34770 0.34827 0.34942 0.35309 Eigenvalues --- 0.35965 0.35993 0.36047 0.36480 0.38815 Eigenvalues --- 0.48923 0.53177 0.56415 0.56627 1.05388 Eigenvalues --- 1.29150 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 RFO step: Lambda=-8.59690941D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.58549 -0.49887 -0.08662 Iteration 1 RMS(Cart)= 0.00674165 RMS(Int)= 0.00002222 Iteration 2 RMS(Cart)= 0.00001915 RMS(Int)= 0.00001323 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001323 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76969 0.00083 -0.00319 0.00053 -0.00264 2.76705 R2 2.76591 0.00192 -0.00111 0.00212 0.00101 2.76692 R3 6.56130 -0.00005 -0.00369 -0.01235 -0.01602 6.54527 R4 6.63181 -0.00030 -0.00933 -0.01346 -0.02278 6.60903 R5 7.14379 0.00011 -0.00070 0.00050 -0.00019 7.14360 R6 7.52032 0.00006 0.00186 0.00476 0.00659 7.52691 R7 7.76729 -0.00006 -0.00419 0.00109 -0.00311 7.76418 R8 2.56149 0.00014 0.00001 0.00029 0.00029 2.56179 R9 2.74246 -0.00004 -0.00004 -0.00025 -0.00029 2.74217 R10 2.05360 -0.00001 -0.00004 -0.00007 -0.00011 2.05349 R11 2.76344 -0.00009 0.00046 -0.00002 0.00044 2.76388 R12 2.05451 0.00002 -0.00010 -0.00003 -0.00014 2.05437 R13 2.82808 0.00002 0.00012 0.00004 0.00016 2.82824 R14 2.55668 0.00004 0.00004 0.00016 0.00020 2.55688 R15 2.76275 -0.00002 0.00010 -0.00014 -0.00005 2.76270 R16 2.55559 0.00008 -0.00001 0.00021 0.00020 2.55579 R17 2.55529 0.00005 0.00002 0.00016 0.00017 2.55546 R18 2.05382 0.00002 -0.00007 -0.00004 -0.00011 2.05371 R19 2.05223 0.00002 -0.00009 -0.00001 -0.00010 2.05212 R20 2.05024 -0.00004 0.00010 0.00006 0.00016 2.05040 R21 2.05278 -0.00005 0.00017 0.00000 0.00016 2.05294 R22 2.05240 -0.00004 0.00012 0.00000 0.00012 2.05253 R23 2.05033 -0.00004 0.00010 0.00005 0.00014 2.05047 A1 2.06787 0.00002 -0.00065 -0.00266 -0.00336 2.06451 A2 2.16648 -0.00010 0.00278 0.00514 0.00793 2.17441 A3 1.61155 -0.00011 -0.00078 -0.00176 -0.00255 1.60900 A4 1.89288 -0.00009 -0.00035 -0.00017 -0.00053 1.89234 A5 1.78355 -0.00008 -0.00054 0.00094 0.00039 1.78394 A6 0.68824 0.00000 0.00028 0.00055 0.00081 0.68906 A7 1.53237 0.00033 0.00378 0.00457 0.00837 1.54074 A8 1.76934 -0.00006 -0.00034 -0.00169 -0.00205 1.76729 A9 1.79270 0.00042 0.00336 0.00468 0.00802 1.80072 A10 1.41060 -0.00018 0.00029 -0.00099 -0.00069 1.40991 A11 2.10745 -0.00002 -0.00028 -0.00038 -0.00065 2.10680 A12 2.09820 0.00002 -0.00027 -0.00015 -0.00042 2.09777 A13 2.07745 0.00000 0.00057 0.00056 0.00112 2.07857 A14 1.78932 -0.00023 -0.00155 -0.00260 -0.00416 1.78517 A15 1.87700 0.00029 0.00254 0.00405 0.00658 1.88357 A16 1.50782 -0.00032 -0.00103 -0.00299 -0.00401 1.50381 A17 2.12757 0.00001 0.00015 0.00056 0.00069 2.12826 A18 2.10633 -0.00007 0.00125 -0.00041 0.00083 2.10716 A19 2.04875 0.00006 -0.00127 -0.00006 -0.00133 2.04742 A20 1.63417 0.00022 0.00416 0.00347 0.00762 1.64179 A21 1.82461 -0.00008 0.00046 0.00042 0.00086 1.82547 A22 2.03863 0.00004 0.00012 -0.00010 0.00003 2.03866 A23 2.08743 -0.00010 -0.00067 -0.00069 -0.00135 2.08607 A24 2.15627 0.00006 0.00065 0.00077 0.00139 2.15766 A25 2.04122 -0.00005 -0.00039 -0.00020 -0.00060 2.04062 A26 2.15347 0.00012 0.00077 0.00057 0.00134 2.15481 A27 2.08780 -0.00008 -0.00033 -0.00036 -0.00069 2.08711 A28 2.13041 0.00007 0.00032 0.00054 0.00085 2.13127 A29 2.04693 0.00000 -0.00014 0.00000 -0.00013 2.04680 A30 2.10508 -0.00007 -0.00015 -0.00055 -0.00070 2.10439 A31 2.10338 -0.00004 0.00009 -0.00015 -0.00005 2.10333 A32 2.07654 0.00008 -0.00002 0.00060 0.00057 2.07711 A33 2.10320 -0.00005 -0.00008 -0.00045 -0.00053 2.10267 A34 2.14064 0.00004 0.00014 0.00021 0.00035 2.14098 A35 2.10829 -0.00004 -0.00059 -0.00066 -0.00125 2.10704 A36 2.03420 0.00001 0.00046 0.00045 0.00091 2.03511 A37 2.10752 -0.00004 -0.00066 -0.00062 -0.00128 2.10624 A38 2.14139 0.00003 0.00013 0.00011 0.00023 2.14162 A39 2.03414 0.00001 0.00054 0.00051 0.00105 2.03519 D1 0.26934 0.00007 0.00118 0.00475 0.00592 0.27527 D2 -1.81080 0.00001 -0.00016 0.00334 0.00317 -1.80763 D3 -1.58850 0.00007 0.00116 0.00121 0.00235 -1.58615 D4 2.61454 0.00000 -0.00018 -0.00020 -0.00040 2.61414 D5 -2.87684 0.00005 -0.00121 0.00390 0.00268 -2.87416 D6 2.54908 -0.00019 -0.00033 0.00418 0.00388 2.55296 D7 -1.53411 -0.00007 0.00198 0.00639 0.00843 -1.52568 D8 0.15146 -0.00002 -0.00149 0.00187 0.00036 0.15182 D9 2.35145 0.00010 0.00083 0.00408 0.00491 2.35636 D10 1.52390 -0.00009 -0.00194 -0.00196 -0.00395 1.51995 D11 -2.55929 0.00003 0.00037 0.00025 0.00060 -2.55869 D12 1.29091 -0.00007 -0.00082 0.00095 0.00008 1.29098 D13 0.01369 0.00008 -0.00185 -0.00097 -0.00281 0.01088 D14 3.11926 0.00011 0.00220 0.00205 0.00426 3.12352 D15 -3.11389 -0.00011 -0.00323 -0.00357 -0.00680 -3.12069 D16 -0.00833 -0.00007 0.00082 -0.00055 0.00027 -0.00805 D17 1.40806 -0.00006 0.00143 0.00192 0.00333 1.41139 D18 -1.74575 -0.00002 0.00115 0.00186 0.00300 -1.74274 D19 1.67575 0.00004 0.00093 0.00108 0.00200 1.67775 D20 -1.47805 0.00008 0.00065 0.00103 0.00167 -1.47638 D21 0.05696 -0.00014 0.00182 0.00002 0.00184 0.05880 D22 -3.09684 -0.00010 0.00155 -0.00004 0.00151 -3.09533 D23 -3.09847 0.00005 0.00319 0.00258 0.00577 -3.09270 D24 0.03091 0.00009 0.00291 0.00253 0.00544 0.03635 D25 -1.59301 -0.00019 -0.00322 -0.00250 -0.00572 -1.59873 D26 1.50570 -0.00017 -0.00090 -0.00302 -0.00392 1.50178 D27 -0.14666 0.00004 0.00104 0.00176 0.00280 -0.14386 D28 2.95205 0.00006 0.00337 0.00124 0.00460 2.95665 D29 3.02983 0.00000 -0.00294 -0.00116 -0.00408 3.02574 D30 -0.15465 0.00002 -0.00061 -0.00167 -0.00228 -0.15693 D31 -0.96706 -0.00005 0.00113 0.00219 0.00334 -0.96373 D32 2.21486 0.00000 -0.00037 0.00222 0.00186 2.21671 D33 0.20787 -0.00010 -0.00027 -0.00168 -0.00195 0.20592 D34 -2.89340 -0.00005 -0.00177 -0.00165 -0.00342 -2.89683 D35 -2.88899 -0.00012 -0.00266 -0.00110 -0.00375 -2.89274 D36 0.29293 -0.00007 -0.00415 -0.00107 -0.00523 0.28770 D37 -1.77936 -0.00021 -0.00721 -0.00637 -0.01358 -1.79294 D38 1.35013 -0.00020 -0.00720 -0.00625 -0.01345 1.33668 D39 -3.05104 0.00001 -0.00375 -0.00070 -0.00445 -3.05549 D40 0.07845 0.00002 -0.00374 -0.00058 -0.00432 0.07413 D41 0.04463 0.00004 -0.00128 -0.00128 -0.00256 0.04206 D42 -3.10907 0.00004 -0.00127 -0.00116 -0.00243 -3.11150 D43 -0.14981 0.00005 0.00027 0.00077 0.00105 -0.14876 D44 3.03342 0.00007 -0.00051 0.00095 0.00044 3.03386 D45 2.95305 0.00001 0.00174 0.00077 0.00251 2.95557 D46 -0.14691 0.00003 0.00096 0.00095 0.00191 -0.14500 D47 -3.11093 -0.00004 -0.00010 -0.00028 -0.00038 -3.11131 D48 0.04880 -0.00004 -0.00059 0.00005 -0.00054 0.04826 D49 0.07201 0.00001 -0.00163 -0.00026 -0.00190 0.07012 D50 -3.05144 0.00001 -0.00213 0.00007 -0.00206 -3.05350 D51 0.01664 0.00007 -0.00100 0.00006 -0.00095 0.01569 D52 -3.11255 0.00003 -0.00072 0.00010 -0.00062 -3.11318 D53 3.11524 0.00005 -0.00020 -0.00011 -0.00031 3.11493 D54 -0.01395 0.00001 0.00008 -0.00007 0.00002 -0.01394 Item Value Threshold Converged? Maximum Force 0.001920 0.000450 NO RMS Force 0.000221 0.000300 YES Maximum Displacement 0.026162 0.001800 NO RMS Displacement 0.006736 0.001200 NO Predicted change in Energy=-1.589583D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.952452 0.374789 -1.006647 2 8 0 -3.227421 0.819396 -0.440220 3 8 0 -1.853381 -1.001157 -1.497369 4 6 0 -0.251773 -0.401828 1.909027 5 6 0 0.334043 0.783077 1.608061 6 6 0 1.416756 0.884611 0.630016 7 6 0 1.981742 -0.401101 0.112643 8 6 0 1.237939 -1.621785 0.419253 9 6 0 0.189269 -1.629289 1.273021 10 1 0 -1.067284 -0.441761 2.626087 11 1 0 -0.007227 1.705189 2.071840 12 1 0 1.584647 -2.544450 -0.038529 13 1 0 -0.327931 -2.556312 1.501915 14 6 0 1.820378 2.104605 0.206418 15 1 0 2.563062 2.237721 -0.573311 16 1 0 1.397171 3.008877 0.634656 17 6 0 3.145716 -0.482472 -0.571252 18 1 0 3.500042 -1.436543 -0.950628 19 1 0 3.778198 0.379451 -0.756778 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.464262 0.000000 3 O 1.464190 2.513954 0.000000 4 C 3.463610 3.983068 3.811545 0.000000 5 C 3.497350 4.108625 4.196666 1.355639 0.000000 6 C 3.780231 4.766345 4.333092 2.464708 1.462584 7 C 4.163256 5.378722 4.202425 2.866283 2.520608 8 C 4.024686 5.161154 3.689835 2.434536 2.830840 9 C 3.714860 4.539276 3.498861 1.451096 2.439819 10 H 3.827144 3.957139 4.234827 1.086659 2.121395 11 H 3.876976 4.179081 4.844775 2.127399 1.087127 12 H 4.687246 5.884965 4.041039 3.428738 3.917615 13 H 4.186085 4.855342 3.706914 2.193934 3.406023 14 C 4.324123 5.248827 5.103446 3.670817 2.433154 15 H 4.903892 5.963142 5.554204 4.588302 3.441352 16 H 4.566428 5.228388 5.584979 3.996992 2.651782 17 C 5.188042 6.506067 5.110547 4.207281 3.775782 18 H 5.745759 7.113968 5.398854 4.829531 4.636502 19 H 5.736096 7.026554 5.845445 4.894647 4.197330 6 7 8 9 10 6 C 0.000000 7 C 1.496643 0.000000 8 C 2.521590 1.461958 0.000000 9 C 2.870518 2.463307 1.352289 0.000000 10 H 3.451669 3.951659 3.402444 2.195434 0.000000 11 H 2.186306 3.497271 3.917938 3.434452 2.457703 12 H 3.497657 2.185059 1.086776 2.122443 4.307461 13 H 3.955262 3.451029 2.120719 1.085938 2.506339 14 C 1.353045 2.512647 3.777634 4.211903 4.547238 15 H 2.143109 2.787803 4.199633 4.898735 5.531291 16 H 2.124361 3.498881 4.638403 4.835196 4.684681 17 C 2.510232 1.352468 2.432847 3.668394 5.289045 18 H 3.496608 2.123186 2.651037 3.992867 5.885825 19 H 2.784742 2.142991 3.441062 4.586451 5.966310 11 12 13 14 15 11 H 0.000000 12 H 5.004713 0.000000 13 H 4.311387 2.455822 0.000000 14 C 2.641870 4.661468 5.293175 0.000000 15 H 3.726500 4.910443 5.970524 1.085023 0.000000 16 H 2.395295 5.597121 5.890624 1.086370 1.847476 17 C 4.659704 2.640546 4.545883 3.009030 2.781895 18 H 5.595241 2.393349 4.682117 4.086533 3.810579 19 H 4.907963 3.725151 5.529981 2.781539 2.227864 16 17 18 19 16 H 0.000000 17 C 4.086703 0.000000 18 H 5.166908 1.086151 0.000000 19 H 3.810414 1.085065 1.847372 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 16 0 2.148693 -0.292993 -0.599192 2 8 0 3.277330 -0.671517 0.253428 3 8 0 2.106386 1.071259 -1.129175 4 6 0 -0.207428 0.436598 1.832470 5 6 0 -0.657467 -0.777541 1.431111 6 6 0 -1.481393 -0.940242 0.233686 7 6 0 -1.966773 0.311945 -0.426899 8 6 0 -1.365935 1.569222 0.015333 9 6 0 -0.542573 1.635019 1.086049 10 1 0 0.419221 0.522422 2.716084 11 1 0 -0.392809 -1.677534 1.980488 12 1 0 -1.637280 2.469582 -0.529465 13 1 0 -0.131720 2.587575 1.407137 14 6 0 -1.724626 -2.182352 -0.244573 15 1 0 -2.262104 -2.358577 -1.170498 16 1 0 -1.372896 -3.061120 0.288580 17 6 0 -2.945036 0.331480 -1.360596 18 1 0 -3.243128 1.263739 -1.831508 19 1 0 -3.480715 -0.560914 -1.667263 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3989513 0.6121223 0.5810526 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 651.4192421863 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= 5.17D-04 NBF= 185 NBsUse= 185 1.00D-06 EigRej= -1.00D+00 NBFU= 185 Initial guess from the checkpoint file: "H:\Trans_states_complab\tut_ex3_xyl_chel\extra_endo_reactants_B3LYPmin.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999990 0.004165 -0.000754 -0.001176 Ang= 0.50 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) = -858.197191774 A.U. after 12 cycles NFock= 12 Conv=0.56D-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 16 0.001617704 0.000463077 -0.000480236 2 8 -0.002147957 0.001221168 0.001323372 3 8 0.000562973 -0.001339475 -0.000457029 4 6 -0.000282811 0.000114936 -0.000528656 5 6 0.000476674 -0.000141414 -0.000292038 6 6 0.000036511 -0.000124269 0.000058899 7 6 -0.000020278 0.000056601 0.000055536 8 6 -0.000048937 0.000080368 0.000053603 9 6 0.000361347 -0.000098700 0.000430122 10 1 -0.000093265 -0.000063391 -0.000072273 11 1 -0.000456491 -0.000029917 -0.000108002 12 1 0.000023016 -0.000064002 -0.000008819 13 1 -0.000011207 -0.000052428 0.000010311 14 6 -0.000030733 -0.000060382 0.000049549 15 1 -0.000043295 0.000044939 0.000107139 16 1 0.000097156 -0.000047233 -0.000116984 17 6 -0.000070696 0.000015892 -0.000001153 18 1 0.000056441 0.000134709 -0.000000626 19 1 -0.000026153 -0.000110480 -0.000022716 ------------------------------------------------------------------- Cartesian Forces: Max 0.002147957 RMS 0.000506827 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002502619 RMS 0.000306176 Search for a local minimum. Step number 12 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 DE= -2.13D-05 DEPred=-1.59D-05 R= 1.34D+00 TightC=F SS= 1.41D+00 RLast= 4.66D-02 DXNew= 2.0533D+00 1.3982D-01 Trust test= 1.34D+00 RLast= 4.66D-02 DXMaxT set to 1.22D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00141 0.00536 0.01121 0.01380 0.01470 Eigenvalues --- 0.01712 0.01796 0.02097 0.02310 0.02707 Eigenvalues --- 0.02829 0.02838 0.02841 0.02885 0.03522 Eigenvalues --- 0.04878 0.05753 0.07382 0.08574 0.09654 Eigenvalues --- 0.12231 0.14566 0.15610 0.15988 0.16000 Eigenvalues --- 0.16000 0.16033 0.16076 0.17645 0.19158 Eigenvalues --- 0.20973 0.22441 0.27381 0.30392 0.33793 Eigenvalues --- 0.34726 0.34780 0.34828 0.34945 0.35232 Eigenvalues --- 0.35969 0.35993 0.36054 0.36521 0.38835 Eigenvalues --- 0.48874 0.53148 0.56414 0.56555 0.95486 Eigenvalues --- 1.49855 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 RFO step: Lambda=-1.16852255D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.78404 -0.13566 -1.13750 0.48912 Iteration 1 RMS(Cart)= 0.00889655 RMS(Int)= 0.00005485 Iteration 2 RMS(Cart)= 0.00004673 RMS(Int)= 0.00004269 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004269 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76705 0.00250 -0.00183 0.00044 -0.00150 2.76556 R2 2.76692 0.00145 0.00227 -0.00018 0.00208 2.76900 R3 6.54527 -0.00009 0.00169 -0.01074 -0.00913 6.53615 R4 6.60903 -0.00023 -0.01576 -0.01474 -0.03052 6.57852 R5 7.14360 -0.00002 -0.00593 -0.00419 -0.01015 7.13345 R6 7.52691 0.00009 -0.01805 -0.00327 -0.02126 7.50565 R7 7.76418 -0.00002 -0.02828 -0.00831 -0.03652 7.72766 R8 2.56179 0.00007 0.00013 -0.00005 0.00012 2.56190 R9 2.74217 0.00003 -0.00032 0.00003 -0.00029 2.74188 R10 2.05349 0.00002 -0.00014 0.00006 -0.00008 2.05341 R11 2.76388 -0.00009 0.00023 0.00018 0.00044 2.76432 R12 2.05437 0.00007 0.00006 -0.00004 0.00002 2.05439 R13 2.82824 -0.00014 0.00010 0.00016 0.00026 2.82850 R14 2.55688 -0.00006 0.00015 -0.00003 0.00012 2.55701 R15 2.76270 0.00000 -0.00013 0.00014 0.00001 2.76271 R16 2.55579 -0.00002 0.00016 -0.00002 0.00014 2.55594 R17 2.55546 -0.00002 0.00007 -0.00005 0.00002 2.55548 R18 2.05371 0.00007 0.00006 -0.00002 0.00004 2.05375 R19 2.05212 0.00005 0.00000 -0.00001 -0.00001 2.05211 R20 2.05040 -0.00010 -0.00011 0.00003 -0.00008 2.05032 R21 2.05294 -0.00012 -0.00008 -0.00001 -0.00009 2.05285 R22 2.05253 -0.00010 -0.00008 -0.00001 -0.00009 2.05244 R23 2.05047 -0.00010 -0.00012 0.00003 -0.00009 2.05039 A1 2.06451 0.00057 -0.00103 0.00043 -0.00041 2.06411 A2 2.17441 -0.00054 -0.00341 0.00232 -0.00116 2.17324 A3 1.60900 -0.00020 -0.00063 -0.00185 -0.00241 1.60659 A4 1.89234 -0.00023 -0.00091 -0.00110 -0.00198 1.89037 A5 1.78394 -0.00028 -0.00215 -0.00119 -0.00328 1.78066 A6 0.68906 0.00000 0.00062 0.00070 0.00135 0.69041 A7 1.54074 0.00021 0.00797 0.00532 0.01321 1.55395 A8 1.76729 -0.00003 0.00296 -0.00181 0.00118 1.76847 A9 1.80072 0.00056 0.00757 0.00562 0.01325 1.81397 A10 1.40991 -0.00035 0.00132 -0.00173 -0.00046 1.40945 A11 2.10680 -0.00004 -0.00076 0.00010 -0.00065 2.10615 A12 2.09777 0.00012 -0.00019 0.00034 0.00016 2.09794 A13 2.07857 -0.00008 0.00101 -0.00042 0.00053 2.07909 A14 1.78517 -0.00017 -0.00338 -0.00370 -0.00704 1.77812 A15 1.88357 0.00043 0.00585 0.00367 0.00957 1.89314 A16 1.50381 -0.00052 -0.00271 -0.00413 -0.00688 1.49693 A17 2.12826 0.00001 0.00113 0.00008 0.00120 2.12946 A18 2.10716 -0.00018 0.00001 -0.00004 -0.00004 2.10713 A19 2.04742 0.00017 -0.00094 0.00000 -0.00098 2.04644 A20 1.64179 0.00011 0.00399 0.00364 0.00760 1.64938 A21 1.82547 0.00000 0.00080 0.00084 0.00165 1.82712 A22 2.03866 0.00004 0.00020 0.00003 0.00020 2.03887 A23 2.08607 0.00000 -0.00174 -0.00016 -0.00187 2.08420 A24 2.15766 -0.00003 0.00162 0.00018 0.00180 2.15946 A25 2.04062 0.00003 -0.00033 0.00006 -0.00027 2.04035 A26 2.15481 -0.00010 0.00139 0.00019 0.00157 2.15638 A27 2.08711 0.00008 -0.00096 -0.00025 -0.00121 2.08590 A28 2.13127 -0.00001 0.00116 0.00016 0.00132 2.13259 A29 2.04680 0.00001 -0.00014 -0.00028 -0.00042 2.04638 A30 2.10439 -0.00001 -0.00096 0.00013 -0.00083 2.10356 A31 2.10333 -0.00001 -0.00008 -0.00006 -0.00015 2.10319 A32 2.07711 0.00002 0.00095 -0.00026 0.00069 2.07780 A33 2.10267 -0.00001 -0.00087 0.00032 -0.00054 2.10213 A34 2.14098 0.00001 0.00057 0.00033 0.00090 2.14188 A35 2.10704 0.00010 -0.00119 0.00034 -0.00085 2.10619 A36 2.03511 -0.00011 0.00063 -0.00067 -0.00004 2.03507 A37 2.10624 0.00011 -0.00117 0.00035 -0.00082 2.10542 A38 2.14162 0.00001 0.00042 0.00031 0.00073 2.14235 A39 2.03519 -0.00011 0.00077 -0.00067 0.00011 2.03530 D1 0.27527 -0.00013 -0.00098 0.00131 0.00037 0.27564 D2 -1.80763 -0.00008 -0.00384 0.00075 -0.00312 -1.81075 D3 -1.58615 0.00007 0.00189 0.00113 0.00305 -1.58310 D4 2.61414 0.00011 -0.00097 0.00057 -0.00044 2.61370 D5 -2.87416 0.00001 -0.00375 0.00025 -0.00348 -2.87764 D6 2.55296 -0.00006 -0.01115 0.00086 -0.01043 2.54253 D7 -1.52568 -0.00006 -0.00765 0.00265 -0.00515 -1.53083 D8 0.15182 -0.00006 -0.00367 -0.00083 -0.00443 0.14739 D9 2.35636 -0.00006 -0.00017 0.00096 0.00086 2.35721 D10 1.51995 -0.00003 -0.00165 -0.00201 -0.00355 1.51641 D11 -2.55869 -0.00003 0.00185 -0.00022 0.00174 -2.55695 D12 1.29098 0.00020 -0.00684 0.00016 -0.00661 1.28438 D13 0.01088 0.00009 -0.00265 -0.00007 -0.00274 0.00814 D14 3.12352 0.00008 0.00502 0.00144 0.00647 3.12998 D15 -3.12069 -0.00005 -0.00752 -0.00198 -0.00951 -3.13020 D16 -0.00805 -0.00006 0.00015 -0.00047 -0.00031 -0.00836 D17 1.41139 -0.00009 -0.00360 0.00032 -0.00332 1.40807 D18 -1.74274 -0.00005 -0.00335 0.00063 -0.00276 -1.74550 D19 1.67775 0.00011 -0.00150 0.00024 -0.00124 1.67651 D20 -1.47638 0.00016 -0.00125 0.00055 -0.00068 -1.47706 D21 0.05880 -0.00015 -0.00047 -0.00069 -0.00116 0.05765 D22 -3.09533 -0.00011 -0.00022 -0.00038 -0.00059 -3.09592 D23 -3.09270 -0.00001 0.00434 0.00120 0.00554 -3.08716 D24 0.03635 0.00003 0.00459 0.00151 0.00611 0.04245 D25 -1.59873 -0.00027 -0.00089 -0.00285 -0.00380 -1.60252 D26 1.50178 -0.00024 0.00141 -0.00166 -0.00032 1.50147 D27 -0.14386 0.00004 0.00690 0.00150 0.00842 -0.13544 D28 2.95665 0.00006 0.00920 0.00269 0.01190 2.96855 D29 3.02574 0.00005 -0.00053 0.00004 -0.00049 3.02525 D30 -0.15693 0.00008 0.00177 0.00122 0.00299 -0.15394 D31 -0.96373 -0.00007 -0.00599 0.00039 -0.00559 -0.96932 D32 2.21671 -0.00002 -0.00876 0.00038 -0.00837 2.20834 D33 0.20592 -0.00010 -0.00816 -0.00217 -0.01032 0.19559 D34 -2.89683 -0.00005 -0.01092 -0.00218 -0.01310 -2.90993 D35 -2.89274 -0.00013 -0.01046 -0.00340 -0.01387 -2.90661 D36 0.28770 -0.00008 -0.01323 -0.00341 -0.01665 0.27105 D37 -1.79294 -0.00009 -0.01093 -0.00573 -0.01665 -1.80959 D38 1.33668 -0.00008 -0.00970 -0.00561 -0.01530 1.32137 D39 -3.05549 0.00000 -0.00688 -0.00161 -0.00850 -3.06399 D40 0.07413 0.00001 -0.00566 -0.00149 -0.00715 0.06698 D41 0.04206 0.00003 -0.00447 -0.00034 -0.00481 0.03725 D42 -3.11150 0.00004 -0.00324 -0.00022 -0.00346 -3.11496 D43 -0.14876 0.00005 0.00544 0.00152 0.00696 -0.14180 D44 3.03386 0.00007 0.00367 0.00127 0.00494 3.03880 D45 2.95557 0.00000 0.00815 0.00154 0.00969 2.96526 D46 -0.14500 0.00002 0.00639 0.00129 0.00767 -0.13733 D47 -3.11131 -0.00003 -0.00059 -0.00072 -0.00130 -3.11261 D48 0.04826 -0.00004 -0.00188 -0.00030 -0.00218 0.04608 D49 0.07012 0.00002 -0.00344 -0.00073 -0.00417 0.06594 D50 -3.05350 0.00001 -0.00473 -0.00032 -0.00505 -3.05855 D51 0.01569 0.00008 -0.00109 -0.00009 -0.00118 0.01451 D52 -3.11318 0.00003 -0.00136 -0.00041 -0.00176 -3.11494 D53 3.11493 0.00005 0.00076 0.00016 0.00091 3.11584 D54 -0.01394 0.00001 0.00049 -0.00015 0.00033 -0.01361 Item Value Threshold Converged? Maximum Force 0.002503 0.000450 NO RMS Force 0.000306 0.000300 NO Maximum Displacement 0.029263 0.001800 NO RMS Displacement 0.008887 0.001200 NO Predicted change in Energy=-1.547650D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.954043 0.387446 -1.004457 2 8 0 -3.226311 0.826259 -0.429546 3 8 0 -1.854063 -0.987993 -1.499686 4 6 0 -0.256665 -0.404272 1.903335 5 6 0 0.325050 0.781431 1.597326 6 6 0 1.414221 0.882957 0.626128 7 6 0 1.983465 -0.402734 0.112992 8 6 0 1.245278 -1.624982 0.426892 9 6 0 0.193527 -1.633134 1.276873 10 1 0 -1.071030 -0.444371 2.621627 11 1 0 -0.018673 1.704141 2.058114 12 1 0 1.597771 -2.548861 -0.024017 13 1 0 -0.319168 -2.561856 1.508961 14 6 0 1.820967 2.104201 0.208966 15 1 0 2.573969 2.240481 -0.560188 16 1 0 1.390212 3.006680 0.633323 17 6 0 3.144419 -0.483923 -0.576188 18 1 0 3.500404 -1.439521 -0.949990 19 1 0 3.772163 0.379071 -0.772264 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.463470 0.000000 3 O 1.465292 2.513916 0.000000 4 C 3.458781 3.971818 3.804334 0.000000 5 C 3.481202 4.089301 4.179817 1.355701 0.000000 6 C 3.774857 4.759433 4.324491 2.465781 1.462815 7 C 4.168579 5.380199 4.203556 2.867667 2.521078 8 C 4.041569 5.170800 3.704506 2.434307 2.829763 9 C 3.728173 4.544862 3.509717 1.450941 2.439285 10 H 3.823626 3.945807 4.230116 1.086619 2.121514 11 H 3.854696 4.153079 4.824332 2.127440 1.087136 12 H 4.711534 5.901496 4.065595 3.428248 3.916557 13 H 4.205766 4.867094 3.726245 2.194221 3.405934 14 C 4.320919 5.245555 5.097744 3.671495 2.432084 15 H 4.912638 5.971628 5.559961 4.590877 3.441124 16 H 4.552665 5.214999 5.570679 3.994963 2.648700 17 C 5.190089 6.505712 5.108009 4.209722 3.778112 18 H 5.752545 7.117114 5.401514 4.829987 4.637275 19 H 5.730918 7.021116 5.835445 4.899378 4.202313 6 7 8 9 10 6 C 0.000000 7 C 1.496779 0.000000 8 C 2.521506 1.461965 0.000000 9 C 2.871285 2.464221 1.352300 0.000000 10 H 3.452577 3.952838 3.402350 2.195592 0.000000 11 H 2.185889 3.497282 3.916824 3.434060 2.457866 12 H 3.497679 2.184810 1.086795 2.121974 4.307065 13 H 3.956105 3.451472 2.120401 1.085930 2.507401 14 C 1.353109 2.514029 3.779645 4.213865 4.547505 15 H 2.143649 2.790780 4.204943 4.903692 5.533389 16 H 2.123871 3.499543 4.638525 4.834676 4.681968 17 C 2.511476 1.352544 2.432061 3.669099 5.291276 18 H 3.497172 2.122725 2.648734 3.991471 5.885982 19 H 2.787344 2.143440 3.440835 4.588526 5.971019 11 12 13 14 15 11 H 0.000000 12 H 5.003618 0.000000 13 H 4.311681 2.454557 0.000000 14 C 2.638876 4.664235 5.295493 0.000000 15 H 3.723568 4.917137 5.976124 1.084981 0.000000 16 H 2.389895 5.598144 5.890443 1.086322 1.847379 17 C 4.661794 2.638368 4.545557 3.011043 2.783531 18 H 5.595999 2.389157 4.679232 4.089212 3.814792 19 H 4.912971 3.722988 5.531006 2.783173 2.223845 16 17 18 19 16 H 0.000000 17 C 4.089556 0.000000 18 H 5.169961 1.086103 0.000000 19 H 3.814930 1.085019 1.847354 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 16 0 2.150124 -0.298994 -0.597762 2 8 0 3.277563 -0.655603 0.264477 3 8 0 2.099937 1.057858 -1.148683 4 6 0 -0.200505 0.463041 1.822363 5 6 0 -0.639962 -0.758825 1.432690 6 6 0 -1.473300 -0.940383 0.244240 7 6 0 -1.971514 0.301075 -0.427262 8 6 0 -1.383418 1.568068 0.004265 9 6 0 -0.554419 1.651736 1.069382 10 1 0 0.426075 0.562868 2.704504 11 1 0 -0.366502 -1.651276 1.990018 12 1 0 -1.667713 2.461428 -0.545470 13 1 0 -0.152985 2.611706 1.380111 14 6 0 -1.715583 -2.190686 -0.212863 15 1 0 -2.266312 -2.384319 -1.127406 16 1 0 -1.350152 -3.059025 0.328009 17 6 0 -2.947596 0.304200 -1.363546 18 1 0 -3.254356 1.230721 -1.840072 19 1 0 -3.472260 -0.595597 -1.667452 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3992495 0.6122643 0.5809475 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 651.4170160410 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= 5.13D-04 NBF= 185 NBsUse= 185 1.00D-06 EigRej= -1.00D+00 NBFU= 185 Initial guess from the checkpoint file: "H:\Trans_states_complab\tut_ex3_xyl_chel\extra_endo_reactants_B3LYPmin.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999976 0.006657 -0.000687 -0.001781 Ang= 0.79 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) = -858.197224182 A.U. after 11 cycles NFock= 11 Conv=0.98D-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 16 0.002484151 -0.001007033 -0.001265756 2 8 -0.002992838 0.001551687 0.001724088 3 8 0.000561180 -0.000216458 -0.000040256 4 6 0.000019682 0.000152560 -0.000384075 5 6 0.000649960 -0.000205538 -0.000087335 6 6 -0.000080259 0.000006672 0.000082577 7 6 -0.000046230 0.000037665 0.000013698 8 6 -0.000111465 0.000000311 0.000052632 9 6 0.000355164 -0.000110108 0.000300397 10 1 -0.000265750 -0.000036592 -0.000244395 11 1 -0.000573838 -0.000038873 -0.000192598 12 1 0.000038992 -0.000041083 -0.000030003 13 1 -0.000034350 -0.000024850 0.000060396 14 6 -0.000010348 -0.000210134 0.000041859 15 1 -0.000096315 0.000056782 0.000035070 16 1 0.000171340 -0.000006078 -0.000095740 17 6 -0.000173039 0.000047454 0.000095891 18 1 0.000098924 0.000152993 -0.000038778 19 1 0.000005037 -0.000109376 -0.000027672 ------------------------------------------------------------------- Cartesian Forces: Max 0.002992838 RMS 0.000663437 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003375191 RMS 0.000359907 Search for a local minimum. Step number 13 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 13 DE= -3.24D-05 DEPred=-1.55D-05 R= 2.09D+00 TightC=F SS= 1.41D+00 RLast= 7.79D-02 DXNew= 2.0533D+00 2.3367D-01 Trust test= 2.09D+00 RLast= 7.79D-02 DXMaxT set to 1.22D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00130 0.00251 0.01131 0.01380 0.01531 Eigenvalues --- 0.01709 0.01791 0.02095 0.02342 0.02703 Eigenvalues --- 0.02833 0.02839 0.02841 0.02920 0.03373 Eigenvalues --- 0.04895 0.05767 0.07120 0.08473 0.09713 Eigenvalues --- 0.12645 0.14834 0.15863 0.15989 0.16001 Eigenvalues --- 0.16001 0.16028 0.16176 0.17648 0.19318 Eigenvalues --- 0.20985 0.22853 0.27652 0.30356 0.33844 Eigenvalues --- 0.34733 0.34793 0.34837 0.34946 0.35262 Eigenvalues --- 0.35972 0.35993 0.36061 0.36485 0.38974 Eigenvalues --- 0.48821 0.53210 0.56417 0.56601 0.82542 Eigenvalues --- 1.74556 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-1.60702467D-05. DidBck=F Rises=F RFO-DIIS coefs: 4.97405 -5.55436 -0.52981 3.31473 -1.20461 Iteration 1 RMS(Cart)= 0.02479785 RMS(Int)= 0.00027904 Iteration 2 RMS(Cart)= 0.00033966 RMS(Int)= 0.00012874 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00012874 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76556 0.00338 -0.00005 0.00051 0.00064 2.76619 R2 2.76900 0.00026 0.00367 -0.00032 0.00335 2.77235 R3 6.53615 -0.00016 -0.04520 -0.01393 -0.05888 6.47727 R4 6.57852 -0.00022 -0.08388 -0.02197 -0.10578 6.47273 R5 7.13345 -0.00014 -0.02456 -0.00993 -0.03443 7.09901 R6 7.50565 0.00012 -0.03607 -0.00797 -0.04433 7.46131 R7 7.72766 0.00009 -0.07014 -0.01575 -0.08590 7.64176 R8 2.56190 0.00001 0.00026 0.00012 0.00029 2.56219 R9 2.74188 0.00007 -0.00043 -0.00015 -0.00052 2.74136 R10 2.05341 0.00004 0.00003 -0.00009 -0.00006 2.05335 R11 2.76432 -0.00007 0.00099 -0.00053 0.00047 2.76479 R12 2.05439 0.00007 -0.00007 0.00015 0.00008 2.05447 R13 2.82850 -0.00017 0.00076 -0.00023 0.00048 2.82898 R14 2.55701 -0.00012 0.00014 -0.00022 -0.00007 2.55693 R15 2.76271 0.00002 0.00030 -0.00030 -0.00009 2.76262 R16 2.55594 -0.00008 0.00024 -0.00019 0.00006 2.55599 R17 2.55548 -0.00004 -0.00003 -0.00014 -0.00021 2.55527 R18 2.05375 0.00006 0.00000 0.00011 0.00011 2.05386 R19 2.05211 0.00005 -0.00003 -0.00002 -0.00005 2.05207 R20 2.05032 -0.00008 -0.00002 -0.00015 -0.00017 2.05015 R21 2.05285 -0.00011 -0.00019 0.00001 -0.00018 2.05268 R22 2.05244 -0.00009 -0.00018 0.00001 -0.00017 2.05227 R23 2.05039 -0.00008 -0.00004 -0.00010 -0.00015 2.05024 A1 2.06411 0.00069 0.00001 -0.00051 -0.00089 2.06322 A2 2.17324 -0.00071 0.00575 0.00247 0.00825 2.18149 A3 1.60659 -0.00024 -0.00855 -0.00275 -0.01141 1.59518 A4 1.89037 -0.00028 -0.00548 -0.00161 -0.00723 1.88313 A5 1.78066 -0.00032 -0.00690 -0.00165 -0.00857 1.77209 A6 0.69041 0.00000 0.00393 0.00113 0.00498 0.69538 A7 1.55395 0.00013 0.03282 0.00707 0.04005 1.59400 A8 1.76847 -0.00006 -0.00365 -0.00392 -0.00762 1.76085 A9 1.81397 0.00059 0.03418 0.00735 0.04136 1.85533 A10 1.40945 -0.00050 -0.00579 -0.00429 -0.00994 1.39950 A11 2.10615 -0.00002 -0.00070 0.00008 -0.00061 2.10554 A12 2.09794 0.00012 0.00116 -0.00045 0.00064 2.09857 A13 2.07909 -0.00010 -0.00044 0.00037 -0.00007 2.07902 A14 1.77812 -0.00015 -0.01999 -0.00658 -0.02668 1.75145 A15 1.89314 0.00049 0.02397 0.00471 0.02865 1.92179 A16 1.49693 -0.00062 -0.02141 -0.00691 -0.02821 1.46872 A17 2.12946 -0.00001 0.00201 -0.00001 0.00178 2.13124 A18 2.10713 -0.00019 -0.00071 0.00006 -0.00062 2.10650 A19 2.04644 0.00020 -0.00112 -0.00005 -0.00100 2.04544 A20 1.64938 0.00004 0.02024 0.00454 0.02467 1.67405 A21 1.82712 0.00004 0.00453 0.00046 0.00490 1.83202 A22 2.03887 0.00003 0.00022 0.00018 0.00052 2.03939 A23 2.08420 0.00007 -0.00306 0.00001 -0.00292 2.08129 A24 2.15946 -0.00009 0.00308 -0.00015 0.00264 2.16210 A25 2.04035 0.00008 -0.00019 0.00037 0.00005 2.04040 A26 2.15638 -0.00023 0.00269 -0.00025 0.00251 2.15889 A27 2.08590 0.00015 -0.00241 -0.00005 -0.00239 2.08351 A28 2.13259 -0.00007 0.00240 -0.00011 0.00220 2.13478 A29 2.04638 0.00001 -0.00127 0.00012 -0.00111 2.04527 A30 2.10356 0.00006 -0.00102 0.00002 -0.00096 2.10260 A31 2.10319 0.00001 -0.00046 0.00003 -0.00038 2.10281 A32 2.07780 -0.00005 0.00056 0.00017 0.00070 2.07850 A33 2.10213 0.00004 -0.00008 -0.00019 -0.00030 2.10184 A34 2.14188 -0.00001 0.00215 -0.00026 0.00189 2.14377 A35 2.10619 0.00016 -0.00042 -0.00028 -0.00071 2.10548 A36 2.03507 -0.00015 -0.00171 0.00054 -0.00116 2.03391 A37 2.10542 0.00017 -0.00032 -0.00035 -0.00067 2.10475 A38 2.14235 0.00000 0.00182 -0.00009 0.00173 2.14407 A39 2.03530 -0.00017 -0.00150 0.00048 -0.00102 2.03428 D1 0.27564 -0.00016 0.00584 0.00192 0.00770 0.28334 D2 -1.81075 -0.00008 -0.00088 0.00035 -0.00048 -1.81123 D3 -1.58310 0.00005 0.00745 0.00148 0.00878 -1.57431 D4 2.61370 0.00013 0.00072 -0.00009 0.00061 2.61431 D5 -2.87764 0.00003 -0.00201 0.00021 -0.00191 -2.87955 D6 2.54253 -0.00005 -0.01055 -0.00090 -0.01112 2.53140 D7 -1.53083 -0.00013 0.00174 0.00082 0.00315 -1.52768 D8 0.14739 -0.00002 -0.00683 -0.00063 -0.00772 0.13967 D9 2.35721 -0.00010 0.00546 0.00108 0.00655 2.36376 D10 1.51641 -0.00001 -0.01018 -0.00250 -0.01313 1.50328 D11 -2.55695 -0.00008 0.00211 -0.00079 0.00114 -2.55581 D12 1.28438 0.00029 -0.00788 -0.00128 -0.00967 1.27471 D13 0.00814 0.00008 -0.00392 -0.00056 -0.00448 0.00366 D14 3.12998 0.00000 0.01298 -0.00014 0.01284 -3.14036 D15 -3.13020 0.00004 -0.01899 -0.00014 -0.01912 3.13387 D16 -0.00836 -0.00005 -0.00209 0.00028 -0.00180 -0.01016 D17 1.40807 -0.00010 -0.00340 -0.00117 -0.00473 1.40334 D18 -1.74550 -0.00006 -0.00176 -0.00026 -0.00216 -1.74766 D19 1.67651 0.00019 -0.00083 -0.00071 -0.00150 1.67501 D20 -1.47706 0.00023 0.00081 0.00019 0.00107 -1.47599 D21 0.05765 -0.00015 -0.00388 -0.00121 -0.00509 0.05256 D22 -3.09592 -0.00011 -0.00224 -0.00030 -0.00251 -3.09843 D23 -3.08716 -0.00010 0.01105 -0.00162 0.00940 -3.07777 D24 0.04245 -0.00006 0.01269 -0.00072 0.01197 0.05442 D25 -1.60252 -0.00027 -0.01301 -0.00325 -0.01628 -1.61881 D26 1.50147 -0.00026 -0.00603 -0.00230 -0.00837 1.49310 D27 -0.13544 0.00003 0.01609 0.00281 0.01889 -0.11655 D28 2.96855 0.00005 0.02307 0.00375 0.02680 2.99536 D29 3.02525 0.00012 -0.00026 0.00240 0.00214 3.02740 D30 -0.15394 0.00013 0.00672 0.00335 0.01006 -0.14389 D31 -0.96932 -0.00006 -0.00602 -0.00036 -0.00623 -0.97555 D32 2.20834 -0.00001 -0.00946 -0.00272 -0.01204 2.19630 D33 0.19559 -0.00008 -0.02057 -0.00327 -0.02386 0.17174 D34 -2.90993 -0.00004 -0.02401 -0.00563 -0.02966 -2.93960 D35 -2.90661 -0.00010 -0.02775 -0.00427 -0.03204 -2.93865 D36 0.27105 -0.00006 -0.03119 -0.00663 -0.03785 0.23320 D37 -1.80959 0.00001 -0.03869 -0.00629 -0.04497 -1.85456 D38 1.32137 0.00002 -0.03647 -0.00629 -0.04275 1.27862 D39 -3.06399 0.00002 -0.01518 -0.00119 -0.01637 -3.08035 D40 0.06698 0.00003 -0.01296 -0.00119 -0.01415 0.05283 D41 0.03725 0.00004 -0.00776 -0.00016 -0.00792 0.02933 D42 -3.11496 0.00005 -0.00554 -0.00016 -0.00571 -3.12067 D43 -0.14180 0.00003 0.01385 0.00175 0.01566 -0.12614 D44 3.03880 0.00006 0.01069 0.00089 0.01159 3.05040 D45 2.96526 -0.00002 0.01723 0.00400 0.02131 2.98656 D46 -0.13733 0.00001 0.01408 0.00314 0.01724 -0.12009 D47 -3.11261 -0.00002 -0.00376 0.00157 -0.00219 -3.11480 D48 0.04608 -0.00003 -0.00360 -0.00176 -0.00536 0.04072 D49 0.06594 0.00003 -0.00733 -0.00086 -0.00818 0.05776 D50 -3.05855 0.00002 -0.00717 -0.00419 -0.01136 -3.06991 D51 0.01451 0.00008 -0.00158 0.00052 -0.00108 0.01343 D52 -3.11494 0.00004 -0.00325 -0.00040 -0.00370 -3.11864 D53 3.11584 0.00005 0.00167 0.00141 0.00311 3.11895 D54 -0.01361 0.00001 0.00000 0.00049 0.00049 -0.01311 Item Value Threshold Converged? Maximum Force 0.003375 0.000450 NO RMS Force 0.000360 0.000300 NO Maximum Displacement 0.080988 0.001800 NO RMS Displacement 0.024673 0.001200 NO Predicted change in Energy=-3.118254D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.962096 0.421010 -0.981209 2 8 0 -3.232259 0.858445 -0.399776 3 8 0 -1.865688 -0.954645 -1.481767 4 6 0 -0.270554 -0.412785 1.880968 5 6 0 0.301052 0.775470 1.565292 6 6 0 1.408120 0.877657 0.614233 7 6 0 1.990867 -0.407519 0.114401 8 6 0 1.266949 -1.634296 0.443285 9 6 0 0.205559 -1.644765 1.280995 10 1 0 -1.086744 -0.454325 2.597056 11 1 0 -0.054292 1.699169 2.015256 12 1 0 1.636539 -2.560173 0.010381 13 1 0 -0.296654 -2.577242 1.520708 14 6 0 1.822674 2.100975 0.211199 15 1 0 2.599628 2.243201 -0.532510 16 1 0 1.375035 3.000715 0.623485 17 6 0 3.147840 -0.486213 -0.581784 18 1 0 3.512129 -1.443801 -0.941986 19 1 0 3.763390 0.380140 -0.800026 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.463807 0.000000 3 O 1.467064 2.515058 0.000000 4 C 3.427622 3.948357 3.761124 0.000000 5 C 3.425223 4.043843 4.119785 1.355852 0.000000 6 C 3.756637 4.749916 4.297483 2.467347 1.463064 7 C 4.184822 5.398897 4.209527 2.869636 2.521909 8 C 4.084140 5.212235 3.739140 2.433708 2.828220 9 C 3.752828 4.572707 3.521247 1.450664 2.438746 10 H 3.786349 3.912493 4.182567 1.086588 2.122006 11 H 3.775210 4.079053 4.749005 2.127241 1.087178 12 H 4.777120 5.963252 4.131564 3.427444 3.915072 13 H 4.245326 4.910191 3.756267 2.194388 3.405865 14 C 4.309130 5.241137 5.080054 3.672699 2.430199 15 H 4.932650 5.995505 5.573720 4.595333 3.440706 16 H 4.512912 5.183005 5.529850 3.992644 2.644269 17 C 5.205194 6.522799 5.115161 4.213782 3.782326 18 H 5.783268 7.147104 5.426928 4.831226 4.639248 19 H 5.728498 7.023396 5.825199 4.908071 4.211746 6 7 8 9 10 6 C 0.000000 7 C 1.497031 0.000000 8 C 2.521717 1.461917 0.000000 9 C 2.872862 2.465572 1.352190 0.000000 10 H 3.453999 3.954422 3.401607 2.195270 0.000000 11 H 2.185497 3.497722 3.915196 3.433447 2.458044 12 H 3.497926 2.184099 1.086854 2.121352 4.306014 13 H 3.957812 3.452267 2.120104 1.085906 2.507896 14 C 1.353070 2.515989 3.783509 4.217830 4.548250 15 H 2.144626 2.795604 4.214640 4.912906 5.537162 16 H 2.123336 3.500639 4.639771 4.835337 4.678957 17 C 2.513409 1.352573 2.430352 3.670042 5.295068 18 H 3.498262 2.122279 2.645013 3.989415 5.886723 19 H 2.791944 2.144393 3.440347 4.592282 5.979991 11 12 13 14 15 11 H 0.000000 12 H 5.002043 0.000000 13 H 4.311729 2.453287 0.000000 14 C 2.634212 4.669183 5.300195 0.000000 15 H 3.718922 4.928962 5.986720 1.084891 0.000000 16 H 2.382021 5.600693 5.891787 1.086229 1.846559 17 C 4.666280 2.633629 4.545043 3.013043 2.784361 18 H 5.598473 2.381412 4.675080 4.092618 3.820250 19 H 4.923449 3.718292 5.533161 2.783923 2.212895 16 17 18 19 16 H 0.000000 17 C 4.093187 0.000000 18 H 5.174127 1.086014 0.000000 19 H 3.820738 1.084941 1.846631 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 16 0 2.150957 -0.311587 -0.590135 2 8 0 3.288928 -0.620904 0.277087 3 8 0 2.079387 1.025279 -1.190090 4 6 0 -0.172627 0.537092 1.782478 5 6 0 -0.585652 -0.705762 1.431683 6 6 0 -1.450231 -0.940375 0.274957 7 6 0 -1.989921 0.269500 -0.422209 8 6 0 -1.433859 1.562957 -0.028552 9 6 0 -0.583290 1.696955 1.014038 10 1 0 0.463669 0.677171 2.652064 11 1 0 -0.279364 -1.575507 2.007606 12 1 0 -1.757876 2.434665 -0.591038 13 1 0 -0.205175 2.675940 1.292979 14 6 0 -1.689055 -2.210701 -0.125086 15 1 0 -2.274772 -2.449480 -1.006510 16 1 0 -1.286179 -3.051513 0.432247 17 6 0 -2.970036 0.224293 -1.353222 18 1 0 -3.306728 1.131711 -1.845826 19 1 0 -3.467382 -0.696352 -1.639856 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4082968 0.6128477 0.5790827 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 651.6514090390 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= 5.06D-04 NBF= 185 NBsUse= 185 1.00D-06 EigRej= -1.00D+00 NBFU= 185 Initial guess from the checkpoint file: "H:\Trans_states_complab\tut_ex3_xyl_chel\extra_endo_reactants_B3LYPmin.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999815 0.018235 -0.003225 -0.005155 Ang= 2.20 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) = -858.197308265 A.U. after 12 cycles NFock= 12 Conv=0.64D-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 16 0.002404837 -0.002617565 -0.001995833 2 8 -0.002886091 0.001543838 0.001759176 3 8 0.000550056 0.001371433 0.000612863 4 6 0.000614456 -0.000057811 0.000097417 5 6 0.000904396 -0.000264397 0.000293516 6 6 -0.000201572 0.000164987 0.000153230 7 6 -0.000119102 -0.000021345 -0.000098366 8 6 -0.000095930 -0.000106633 0.000032746 9 6 0.000131577 -0.000034727 0.000086545 10 1 -0.000590644 0.000086129 -0.000587632 11 1 -0.000709073 -0.000043301 -0.000371536 12 1 0.000031605 -0.000007520 -0.000038362 13 1 -0.000045545 0.000008720 0.000118147 14 6 -0.000004341 -0.000216629 -0.000044583 15 1 -0.000154966 0.000031014 -0.000076600 16 1 0.000220987 0.000023993 -0.000008533 17 6 -0.000190720 0.000092108 0.000107071 18 1 0.000107846 0.000127294 -0.000042239 19 1 0.000032225 -0.000079588 0.000002973 ------------------------------------------------------------------- Cartesian Forces: Max 0.002886091 RMS 0.000795801 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003309873 RMS 0.000387498 Search for a local minimum. Step number 14 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 13 14 DE= -8.41D-05 DEPred=-3.12D-06 R= 2.70D+01 TightC=F SS= 1.41D+00 RLast= 2.12D-01 DXNew= 2.0533D+00 6.3592D-01 Trust test= 2.70D+01 RLast= 2.12D-01 DXMaxT set to 1.22D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00092 0.00180 0.01136 0.01380 0.01581 Eigenvalues --- 0.01720 0.01791 0.02095 0.02394 0.02676 Eigenvalues --- 0.02834 0.02838 0.02843 0.02968 0.03312 Eigenvalues --- 0.04911 0.05746 0.07007 0.08900 0.09678 Eigenvalues --- 0.12904 0.14911 0.15917 0.15992 0.16000 Eigenvalues --- 0.16002 0.16017 0.16267 0.17623 0.19259 Eigenvalues --- 0.20998 0.23301 0.27963 0.30230 0.33747 Eigenvalues --- 0.34734 0.34793 0.34841 0.34945 0.35300 Eigenvalues --- 0.35974 0.35993 0.36063 0.36494 0.39093 Eigenvalues --- 0.48706 0.53261 0.56419 0.56636 0.72293 Eigenvalues --- 1.80562 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda=-1.77452088D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.68415 -2.75697 0.12186 1.46600 -0.51504 Iteration 1 RMS(Cart)= 0.03454462 RMS(Int)= 0.00049050 Iteration 2 RMS(Cart)= 0.00065532 RMS(Int)= 0.00016379 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00016379 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76619 0.00331 0.00287 0.00001 0.00273 2.76892 R2 2.77235 -0.00146 0.00182 -0.00018 0.00164 2.77398 R3 6.47727 -0.00015 -0.07500 -0.00979 -0.08468 6.39258 R4 6.47273 -0.00013 -0.13035 -0.02246 -0.15277 6.31996 R5 7.09901 -0.00022 -0.04819 -0.01339 -0.06169 7.03732 R6 7.46131 0.00007 -0.05978 -0.01729 -0.07729 7.38402 R7 7.64176 0.00009 -0.10899 -0.02573 -0.13442 7.50734 R8 2.56219 0.00001 0.00007 0.00043 0.00048 2.56267 R9 2.74136 0.00002 -0.00034 -0.00071 -0.00099 2.74037 R10 2.05335 0.00005 0.00005 0.00001 0.00006 2.05342 R11 2.76479 -0.00005 0.00023 0.00005 0.00028 2.76507 R12 2.05447 0.00004 0.00019 -0.00009 0.00011 2.05457 R13 2.82898 -0.00012 0.00046 0.00067 0.00107 2.83005 R14 2.55693 -0.00009 -0.00042 0.00031 -0.00010 2.55683 R15 2.76262 0.00006 -0.00006 0.00029 0.00017 2.76279 R16 2.55599 -0.00009 -0.00026 0.00027 0.00001 2.55600 R17 2.55527 -0.00001 -0.00053 0.00031 -0.00022 2.55504 R18 2.05386 0.00003 0.00022 -0.00011 0.00012 2.05397 R19 2.05207 0.00004 -0.00002 0.00002 -0.00001 2.05206 R20 2.05015 -0.00005 -0.00031 -0.00001 -0.00031 2.04984 R21 2.05268 -0.00007 -0.00026 -0.00001 -0.00027 2.05241 R22 2.05227 -0.00006 -0.00024 -0.00002 -0.00026 2.05201 R23 2.05024 -0.00005 -0.00025 0.00000 -0.00025 2.04999 A1 2.06322 0.00075 0.00186 -0.00028 0.00177 2.06498 A2 2.18149 -0.00075 0.00839 -0.00068 0.00744 2.18893 A3 1.59518 -0.00034 -0.01460 -0.00322 -0.01776 1.57742 A4 1.88313 -0.00038 -0.00987 -0.00264 -0.01265 1.87048 A5 1.77209 -0.00040 -0.01200 -0.00291 -0.01478 1.75731 A6 0.69538 0.00001 0.00636 0.00154 0.00793 0.70331 A7 1.59400 0.00003 0.04829 0.00744 0.05560 1.64959 A8 1.76085 -0.00018 -0.01181 -0.00478 -0.01647 1.74438 A9 1.85533 0.00048 0.05046 0.00764 0.05805 1.91338 A10 1.39950 -0.00062 -0.01513 -0.00611 -0.02115 1.37835 A11 2.10554 0.00000 0.00005 -0.00017 0.00003 2.10557 A12 2.09857 0.00009 0.00112 -0.00013 0.00070 2.09928 A13 2.07902 -0.00009 -0.00131 0.00033 -0.00091 2.07811 A14 1.75145 -0.00019 -0.03457 -0.00844 -0.04307 1.70837 A15 1.92179 0.00042 0.03369 0.00472 0.03863 1.96042 A16 1.46872 -0.00066 -0.03700 -0.00843 -0.04546 1.42326 A17 2.13124 -0.00001 0.00126 0.00082 0.00166 2.13290 A18 2.10650 -0.00018 -0.00096 -0.00046 -0.00131 2.10519 A19 2.04544 0.00018 -0.00030 -0.00037 -0.00041 2.04503 A20 1.67405 -0.00004 0.02895 0.00382 0.03241 1.70647 A21 1.83202 0.00004 0.00603 -0.00057 0.00549 1.83751 A22 2.03939 -0.00002 0.00074 -0.00029 0.00052 2.03991 A23 2.08129 0.00013 -0.00219 -0.00061 -0.00251 2.07877 A24 2.16210 -0.00012 0.00175 0.00091 0.00222 2.16432 A25 2.04040 0.00011 0.00067 -0.00003 0.00042 2.04081 A26 2.15889 -0.00033 0.00188 0.00056 0.00254 2.16143 A27 2.08351 0.00022 -0.00236 -0.00057 -0.00283 2.08068 A28 2.13478 -0.00012 0.00177 0.00067 0.00229 2.13707 A29 2.04527 0.00002 -0.00139 -0.00011 -0.00144 2.04383 A30 2.10260 0.00010 -0.00022 -0.00052 -0.00068 2.10192 A31 2.10281 0.00004 -0.00037 -0.00017 -0.00056 2.10225 A32 2.07850 -0.00012 -0.00006 0.00009 0.00003 2.07853 A33 2.10184 0.00009 0.00047 0.00008 0.00056 2.10239 A34 2.14377 -0.00005 0.00203 0.00022 0.00225 2.14602 A35 2.10548 0.00018 0.00045 -0.00065 -0.00021 2.10527 A36 2.03391 -0.00013 -0.00246 0.00043 -0.00204 2.03187 A37 2.10475 0.00017 0.00047 -0.00073 -0.00027 2.10449 A38 2.14407 -0.00002 0.00203 0.00032 0.00234 2.14641 A39 2.03428 -0.00016 -0.00243 0.00038 -0.00206 2.03222 D1 0.28334 -0.00021 0.00706 0.00025 0.00738 0.29072 D2 -1.81123 -0.00011 -0.00142 -0.00119 -0.00244 -1.81367 D3 -1.57431 0.00000 0.01014 0.00140 0.01158 -1.56273 D4 2.61431 0.00011 0.00166 -0.00003 0.00176 2.61607 D5 -2.87955 0.00004 -0.00368 -0.00142 -0.00527 -2.88482 D6 2.53140 -0.00002 -0.01333 -0.00610 -0.01948 2.51192 D7 -1.52768 -0.00015 0.00241 -0.00371 -0.00090 -1.52858 D8 0.13967 0.00004 -0.01020 -0.00131 -0.01171 0.12796 D9 2.36376 -0.00009 0.00553 0.00108 0.00688 2.37064 D10 1.50328 0.00000 -0.01580 -0.00214 -0.01826 1.48502 D11 -2.55581 -0.00014 -0.00006 0.00025 0.00032 -2.55549 D12 1.27471 0.00033 -0.01077 -0.00430 -0.01564 1.25907 D13 0.00366 0.00007 -0.00334 -0.00048 -0.00383 -0.00016 D14 -3.14036 -0.00018 0.01248 -0.00174 0.01076 -3.12959 D15 3.13387 0.00026 -0.01819 0.00252 -0.01567 3.11820 D16 -0.01016 0.00001 -0.00237 0.00125 -0.00107 -0.01123 D17 1.40334 -0.00007 -0.00733 -0.00293 -0.01070 1.39264 D18 -1.74766 -0.00004 -0.00343 -0.00268 -0.00650 -1.75415 D19 1.67501 0.00021 -0.00282 -0.00118 -0.00376 1.67125 D20 -1.47599 0.00024 0.00109 -0.00092 0.00045 -1.47554 D21 0.05256 -0.00009 -0.00798 -0.00114 -0.00914 0.04342 D22 -3.09843 -0.00006 -0.00408 -0.00089 -0.00493 -3.10337 D23 -3.07777 -0.00028 0.00671 -0.00410 0.00254 -3.07522 D24 0.05442 -0.00025 0.01062 -0.00385 0.00675 0.06118 D25 -1.61881 -0.00024 -0.01981 -0.00239 -0.02254 -1.64135 D26 1.49310 -0.00027 -0.01010 -0.00196 -0.01244 1.48066 D27 -0.11655 0.00000 0.02149 0.00405 0.02561 -0.09094 D28 2.99536 -0.00002 0.03120 0.00448 0.03570 3.03106 D29 3.02740 0.00024 0.00621 0.00527 0.01149 3.03889 D30 -0.14389 0.00022 0.01591 0.00571 0.02159 -0.12230 D31 -0.97555 -0.00005 -0.00796 -0.00383 -0.01149 -0.98704 D32 2.19630 -0.00001 -0.01467 -0.00233 -0.01671 2.17959 D33 0.17174 -0.00004 -0.02831 -0.00598 -0.03436 0.13738 D34 -2.93960 0.00000 -0.03502 -0.00448 -0.03958 -2.97918 D35 -2.93865 -0.00003 -0.03844 -0.00640 -0.04491 -2.98356 D36 0.23320 0.00002 -0.04515 -0.00491 -0.05013 0.18307 D37 -1.85456 0.00014 -0.05030 -0.00505 -0.05530 -1.90986 D38 1.27862 0.00013 -0.04798 -0.00525 -0.05318 1.22544 D39 -3.08035 0.00008 -0.01742 -0.00051 -0.01794 -3.09830 D40 0.05283 0.00007 -0.01510 -0.00071 -0.01582 0.03700 D41 0.02933 0.00006 -0.00700 -0.00007 -0.00712 0.02222 D42 -3.12067 0.00005 -0.00469 -0.00027 -0.00500 -3.12567 D43 -0.12614 0.00004 0.01870 0.00463 0.02344 -0.10270 D44 3.05040 0.00003 0.01386 0.00310 0.01699 3.06739 D45 2.98656 -0.00001 0.02518 0.00322 0.02850 3.01506 D46 -0.12009 -0.00002 0.02034 0.00169 0.02205 -0.09803 D47 -3.11480 -0.00002 -0.00204 -0.00345 -0.00549 -3.12029 D48 0.04072 0.00000 -0.00680 -0.00039 -0.00719 0.03353 D49 0.05776 0.00002 -0.00896 -0.00192 -0.01088 0.04688 D50 -3.06991 0.00005 -0.01372 0.00114 -0.01258 -3.08249 D51 0.01343 0.00003 -0.00043 -0.00108 -0.00154 0.01188 D52 -3.11864 0.00000 -0.00438 -0.00134 -0.00581 -3.12445 D53 3.11895 0.00003 0.00454 0.00051 0.00510 3.12405 D54 -0.01311 0.00000 0.00059 0.00025 0.00084 -0.01227 Item Value Threshold Converged? Maximum Force 0.003310 0.000450 NO RMS Force 0.000387 0.000300 NO Maximum Displacement 0.117815 0.001800 NO RMS Displacement 0.034317 0.001200 NO Predicted change in Energy=-1.867622D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.965350 0.468197 -0.948323 2 8 0 -3.231577 0.901136 -0.351505 3 8 0 -1.868880 -0.905584 -1.456492 4 6 0 -0.289092 -0.425545 1.850746 5 6 0 0.268764 0.766117 1.522478 6 6 0 1.398364 0.870176 0.598265 7 6 0 1.998292 -0.414093 0.114998 8 6 0 1.295192 -1.646858 0.466281 9 6 0 0.221827 -1.660687 1.288347 10 1 0 -1.113373 -0.468495 2.557473 11 1 0 -0.107392 1.690947 1.952911 12 1 0 1.687844 -2.574451 0.057893 13 1 0 -0.266462 -2.597298 1.540379 14 6 0 1.823433 2.095817 0.213856 15 1 0 2.628340 2.244892 -0.497855 16 1 0 1.357203 2.992784 0.610925 17 6 0 3.149458 -0.488962 -0.591173 18 1 0 3.526735 -1.448277 -0.932498 19 1 0 3.748166 0.381203 -0.838505 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.465250 0.000000 3 O 1.467929 2.518368 0.000000 4 C 3.382810 3.907456 3.696484 0.000000 5 C 3.344380 3.972711 4.029686 1.356105 0.000000 6 C 3.723989 4.726455 4.248557 2.468827 1.463213 7 C 4.197564 5.412853 4.203113 2.871424 2.522927 8 C 4.135904 5.258583 3.775963 2.432757 2.826934 9 C 3.783991 4.601962 3.532050 1.450141 2.438524 10 H 3.727447 3.850302 4.107767 1.086622 2.122684 11 H 3.655720 3.961650 4.633448 2.126732 1.087234 12 H 4.859631 6.037220 4.210555 3.426426 3.913846 13 H 4.298502 4.960864 3.796166 2.193935 3.405781 14 C 4.284237 5.224942 5.042980 3.674157 2.428495 15 H 4.945862 6.013794 5.573999 4.599844 3.440366 16 H 4.454678 5.134020 5.466177 3.991543 2.640772 17 C 5.215839 6.535092 5.109410 4.217892 3.786969 18 H 5.816883 7.178585 5.448096 4.832490 4.641640 19 H 5.715234 7.016004 5.795596 4.917557 4.222397 6 7 8 9 10 6 C 0.000000 7 C 1.497600 0.000000 8 C 2.522603 1.462006 0.000000 9 C 2.875017 2.467098 1.352071 0.000000 10 H 3.455338 3.956148 3.400413 2.194257 0.000000 11 H 2.185414 3.499003 3.913854 3.432708 2.457780 12 H 3.498750 2.183297 1.086915 2.120893 4.304622 13 H 3.960126 3.453579 2.120327 1.085903 2.506699 14 C 1.353015 2.517934 3.788189 4.222676 4.548963 15 H 2.145731 2.800490 4.225229 4.922943 5.540570 16 H 2.123046 3.501964 4.642311 4.837642 4.676885 17 C 2.515620 1.352578 2.428423 3.671043 5.299634 18 H 3.499774 2.122009 2.641174 3.987441 5.888164 19 H 2.797315 2.145629 3.439852 4.596507 5.990761 11 12 13 14 15 11 H 0.000000 12 H 5.000759 0.000000 13 H 4.310978 2.453080 0.000000 14 C 2.629889 4.674838 5.305907 0.000000 15 H 3.714476 4.941604 5.998423 1.084726 0.000000 16 H 2.375025 5.604398 5.894845 1.086087 1.845135 17 C 4.672412 2.628092 4.545009 3.014547 2.784641 18 H 5.602427 2.372902 4.671586 4.095847 3.825640 19 H 4.936878 3.712728 5.536045 2.784234 2.200770 16 17 18 19 16 H 0.000000 17 C 4.096312 0.000000 18 H 5.178035 1.085876 0.000000 19 H 3.825952 1.084809 1.845227 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 16 0 2.147739 -0.327193 -0.581741 2 8 0 3.297363 -0.571114 0.293373 3 8 0 2.041502 0.978528 -1.244027 4 6 0 -0.133962 0.631648 1.724310 5 6 0 -0.510486 -0.636072 1.424080 6 6 0 -1.414715 -0.938889 0.314277 7 6 0 -2.009504 0.227884 -0.412134 8 6 0 -1.499492 1.553504 -0.065610 9 6 0 -0.621642 1.752018 0.943383 10 1 0 0.522048 0.822811 2.569209 11 1 0 -0.153477 -1.474805 2.016659 12 1 0 -1.877323 2.395209 -0.640207 13 1 0 -0.275885 2.753073 1.183233 14 6 0 -1.647403 -2.231404 -0.011161 15 1 0 -2.274547 -2.526116 -0.845707 16 1 0 -1.198084 -3.036105 0.563428 17 6 0 -2.994378 0.119401 -1.332852 18 1 0 -3.373581 1.000081 -1.842494 19 1 0 -3.454390 -0.826928 -1.596787 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4211713 0.6157539 0.5785408 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 652.4559109594 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= 4.97D-04 NBF= 185 NBsUse= 185 1.00D-06 EigRej= -1.00D+00 NBFU= 185 Initial guess from the checkpoint file: "H:\Trans_states_complab\tut_ex3_xyl_chel\extra_endo_reactants_B3LYPmin.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999687 0.023535 -0.004772 -0.007008 Ang= 2.87 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) = -858.197398919 A.U. after 13 cycles NFock= 13 Conv=0.53D-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 16 0.001644761 -0.002438990 -0.002061036 2 8 -0.001890094 0.000826415 0.001279640 3 8 0.000240819 0.001846374 0.000969479 4 6 0.001078081 -0.000276818 0.000666904 5 6 0.000971040 -0.000282961 0.000536897 6 6 -0.000102389 0.000206108 0.000236728 7 6 -0.000211228 -0.000093352 0.000004883 8 6 -0.000030738 -0.000112157 -0.000104392 9 6 -0.000153713 0.000077148 -0.000134477 10 1 -0.000790248 0.000238210 -0.000861694 11 1 -0.000689449 -0.000050618 -0.000479589 12 1 0.000008259 0.000016235 -0.000036451 13 1 0.000014049 0.000023094 0.000133659 14 6 -0.000094442 -0.000158746 -0.000150316 15 1 -0.000114639 -0.000042704 -0.000183208 16 1 0.000177011 0.000045962 0.000107174 17 6 -0.000101436 0.000108419 0.000138531 18 1 0.000051193 0.000036725 -0.000057869 19 1 -0.000006837 0.000031655 -0.000004862 ------------------------------------------------------------------- Cartesian Forces: Max 0.002438990 RMS 0.000710605 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002155916 RMS 0.000325894 Search for a local minimum. Step number 15 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 12 13 14 15 DE= -9.07D-05 DEPred=-1.87D-05 R= 4.85D+00 TightC=F SS= 1.41D+00 RLast= 3.08D-01 DXNew= 2.0533D+00 9.2451D-01 Trust test= 4.85D+00 RLast= 3.08D-01 DXMaxT set to 1.22D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00068 0.00190 0.01132 0.01381 0.01599 Eigenvalues --- 0.01742 0.01793 0.02098 0.02418 0.02644 Eigenvalues --- 0.02832 0.02837 0.02845 0.02951 0.03317 Eigenvalues --- 0.04874 0.05663 0.06785 0.09335 0.09695 Eigenvalues --- 0.13053 0.14783 0.15880 0.15993 0.16001 Eigenvalues --- 0.16001 0.16035 0.16195 0.17595 0.19095 Eigenvalues --- 0.20992 0.23166 0.27964 0.29939 0.33622 Eigenvalues --- 0.34734 0.34792 0.34837 0.34943 0.35314 Eigenvalues --- 0.35974 0.35993 0.36067 0.36486 0.39202 Eigenvalues --- 0.48565 0.53290 0.56419 0.56693 0.71557 Eigenvalues --- 1.51332 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 11 RFO step: Lambda=-1.49647978D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.14595 -2.01743 1.21128 -0.92059 0.58079 Iteration 1 RMS(Cart)= 0.02413211 RMS(Int)= 0.00023554 Iteration 2 RMS(Cart)= 0.00030329 RMS(Int)= 0.00011368 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00011368 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76892 0.00216 0.00360 0.00036 0.00398 2.77290 R2 2.77398 -0.00205 -0.00092 0.00042 -0.00051 2.77348 R3 6.39258 -0.00004 -0.03952 -0.00328 -0.04272 6.34986 R4 6.31996 0.00000 -0.08002 -0.01618 -0.09626 6.22370 R5 7.03732 -0.00019 -0.04403 -0.01050 -0.05455 6.98277 R6 7.38402 -0.00002 -0.06099 -0.02005 -0.08106 7.30296 R7 7.50734 0.00008 -0.08978 -0.02579 -0.11557 7.39177 R8 2.56267 -0.00004 0.00017 0.00019 0.00037 2.56303 R9 2.74037 -0.00004 -0.00061 -0.00040 -0.00109 2.73928 R10 2.05342 0.00003 0.00016 -0.00011 0.00006 2.05348 R11 2.76507 -0.00009 -0.00019 -0.00033 -0.00070 2.76438 R12 2.05457 0.00001 0.00014 -0.00002 0.00011 2.05469 R13 2.83005 -0.00017 0.00081 -0.00010 0.00079 2.83084 R14 2.55683 -0.00009 -0.00013 0.00000 -0.00013 2.55670 R15 2.76279 0.00001 0.00030 -0.00048 -0.00003 2.76276 R16 2.55600 -0.00010 -0.00011 0.00005 -0.00006 2.55594 R17 2.55504 0.00004 -0.00017 0.00015 0.00004 2.55508 R18 2.05397 0.00000 0.00011 -0.00001 0.00011 2.05408 R19 2.05206 0.00000 0.00009 -0.00008 0.00001 2.05207 R20 2.04984 0.00003 -0.00033 0.00012 -0.00021 2.04963 R21 2.05241 0.00000 -0.00028 0.00011 -0.00016 2.05224 R22 2.05201 0.00000 -0.00025 0.00012 -0.00014 2.05187 R23 2.04999 0.00002 -0.00027 0.00004 -0.00023 2.04976 A1 2.06498 0.00039 0.00461 -0.00215 0.00223 2.06722 A2 2.18893 -0.00052 -0.00367 -0.00297 -0.00661 2.18232 A3 1.57742 -0.00035 -0.00975 -0.00264 -0.01234 1.56508 A4 1.87048 -0.00036 -0.00855 -0.00241 -0.01104 1.85945 A5 1.75731 -0.00030 -0.01081 -0.00256 -0.01363 1.74367 A6 0.70331 0.00000 0.00474 0.00097 0.00576 0.70907 A7 1.64959 -0.00005 0.02843 0.00641 0.03480 1.68439 A8 1.74438 -0.00031 -0.01065 -0.00446 -0.01502 1.72936 A9 1.91338 0.00024 0.03032 0.00639 0.03674 1.95012 A10 1.37835 -0.00062 -0.01533 -0.00644 -0.02169 1.35666 A11 2.10557 0.00002 0.00073 -0.00016 0.00066 2.10622 A12 2.09928 -0.00003 0.00055 -0.00036 -0.00006 2.09922 A13 2.07811 0.00002 -0.00144 0.00059 -0.00054 2.07757 A14 1.70837 -0.00024 -0.02609 -0.00822 -0.03436 1.67401 A15 1.96042 0.00025 0.01873 0.00454 0.02333 1.98375 A16 1.42326 -0.00052 -0.02752 -0.00766 -0.03513 1.38813 A17 2.13290 0.00001 0.00035 0.00048 0.00101 2.13391 A18 2.10519 -0.00010 -0.00146 -0.00046 -0.00184 2.10335 A19 2.04503 0.00009 0.00085 0.00000 0.00084 2.04587 A20 1.70647 -0.00007 0.01380 0.00265 0.01662 1.72309 A21 1.83751 -0.00001 0.00208 -0.00113 0.00104 1.83854 A22 2.03991 -0.00005 0.00019 -0.00024 -0.00033 2.03958 A23 2.07877 0.00014 -0.00019 -0.00010 -0.00029 2.07849 A24 2.16432 -0.00010 0.00005 0.00033 0.00069 2.16501 A25 2.04081 0.00015 0.00070 0.00049 0.00124 2.04206 A26 2.16143 -0.00040 0.00048 -0.00015 0.00031 2.16173 A27 2.08068 0.00025 -0.00118 -0.00025 -0.00145 2.07923 A28 2.13707 -0.00015 0.00067 0.00005 0.00072 2.13779 A29 2.04383 0.00005 -0.00075 0.00010 -0.00065 2.04319 A30 2.10192 0.00011 0.00018 -0.00014 0.00003 2.10196 A31 2.10225 0.00002 -0.00034 -0.00001 -0.00056 2.10168 A32 2.07853 -0.00009 -0.00067 0.00047 -0.00009 2.07844 A33 2.10239 0.00007 0.00102 -0.00046 0.00067 2.10306 A34 2.14602 -0.00012 0.00104 -0.00042 0.00062 2.14665 A35 2.10527 0.00014 0.00082 -0.00037 0.00045 2.10572 A36 2.03187 -0.00002 -0.00186 0.00079 -0.00107 2.03081 A37 2.10449 0.00012 0.00074 -0.00041 0.00033 2.10481 A38 2.14641 -0.00008 0.00129 -0.00035 0.00094 2.14735 A39 2.03222 -0.00004 -0.00204 0.00081 -0.00123 2.03099 D1 0.29072 -0.00009 -0.00156 0.00031 -0.00120 0.28952 D2 -1.81367 -0.00004 -0.00528 -0.00103 -0.00624 -1.81990 D3 -1.56273 -0.00004 0.00528 0.00145 0.00718 -1.55555 D4 2.61607 0.00002 0.00157 0.00012 0.00215 2.61821 D5 -2.88482 0.00011 -0.00711 -0.00124 -0.00824 -2.89306 D6 2.51192 -0.00011 -0.01843 -0.01053 -0.02883 2.48310 D7 -1.52858 -0.00025 -0.01041 -0.00939 -0.01987 -1.54845 D8 0.12796 0.00017 -0.00840 -0.00088 -0.00935 0.11861 D9 2.37064 0.00003 -0.00039 0.00026 -0.00039 2.37025 D10 1.48502 -0.00001 -0.00839 -0.00150 -0.00969 1.47533 D11 -2.55549 -0.00015 -0.00038 -0.00036 -0.00073 -2.55621 D12 1.25907 0.00016 -0.01179 -0.00624 -0.01770 1.24137 D13 -0.00016 0.00003 0.00022 -0.00053 -0.00031 -0.00048 D14 -3.12959 -0.00033 0.00087 -0.00234 -0.00150 -3.13109 D15 3.11820 0.00044 -0.00057 0.00310 0.00253 3.12073 D16 -0.01123 0.00008 0.00008 0.00128 0.00134 -0.00989 D17 1.39264 -0.00002 -0.01121 -0.00482 -0.01594 1.37669 D18 -1.75415 -0.00001 -0.00825 -0.00410 -0.01228 -1.76643 D19 1.67125 0.00019 -0.00458 -0.00208 -0.00656 1.66469 D20 -1.47554 0.00020 -0.00162 -0.00136 -0.00290 -1.47844 D21 0.04342 -0.00002 -0.00750 -0.00252 -0.01003 0.03339 D22 -3.10337 -0.00001 -0.00454 -0.00180 -0.00637 -3.10974 D23 -3.07522 -0.00042 -0.00674 -0.00609 -0.01285 -3.08807 D24 0.06118 -0.00040 -0.00378 -0.00537 -0.00919 0.05199 D25 -1.64135 -0.00013 -0.00961 -0.00059 -0.01009 -1.65144 D26 1.48066 -0.00021 -0.00480 -0.00108 -0.00575 1.47490 D27 -0.09094 -0.00002 0.01412 0.00448 0.01858 -0.07236 D28 3.03106 -0.00010 0.01893 0.00400 0.02292 3.05398 D29 3.03889 0.00032 0.01351 0.00623 0.01971 3.05860 D30 -0.12230 0.00025 0.01831 0.00575 0.02405 -0.09824 D31 -0.98704 -0.00003 -0.01158 -0.00406 -0.01576 -1.00281 D32 2.17959 -0.00004 -0.01258 -0.00839 -0.02108 2.15850 D33 0.13738 0.00001 -0.02096 -0.00539 -0.02635 0.11103 D34 -2.97918 0.00000 -0.02197 -0.00972 -0.03167 -3.01085 D35 -2.98356 0.00009 -0.02608 -0.00487 -0.03092 -3.01448 D36 0.18307 0.00008 -0.02708 -0.00920 -0.03624 0.14683 D37 -1.90986 0.00020 -0.02195 -0.00390 -0.02588 -1.93575 D38 1.22544 0.00019 -0.02107 -0.00318 -0.02429 1.20115 D39 -3.09830 0.00012 -0.00660 -0.00062 -0.00720 -3.10549 D40 0.03700 0.00012 -0.00572 0.00010 -0.00560 0.03141 D41 0.02222 0.00004 -0.00140 -0.00115 -0.00254 0.01968 D42 -3.12567 0.00004 -0.00052 -0.00043 -0.00094 -3.12661 D43 -0.10270 0.00001 0.01497 0.00267 0.01759 -0.08511 D44 3.06739 -0.00002 0.01079 0.00220 0.01299 3.08038 D45 3.01506 0.00001 0.01592 0.00679 0.02268 3.03774 D46 -0.09803 -0.00001 0.01174 0.00632 0.01807 -0.07996 D47 -3.12029 0.00003 -0.00460 0.00263 -0.00198 -3.12227 D48 0.03353 0.00000 -0.00399 -0.00239 -0.00639 0.02713 D49 0.04688 0.00002 -0.00565 -0.00180 -0.00744 0.03944 D50 -3.08249 -0.00002 -0.00504 -0.00683 -0.01186 -3.09435 D51 0.01188 -0.00001 -0.00068 0.00130 0.00066 0.01254 D52 -3.12445 -0.00002 -0.00367 0.00056 -0.00305 -3.12749 D53 3.12405 0.00001 0.00362 0.00178 0.00540 3.12946 D54 -0.01227 0.00000 0.00063 0.00105 0.00170 -0.01058 Item Value Threshold Converged? Maximum Force 0.002156 0.000450 NO RMS Force 0.000326 0.000300 NO Maximum Displacement 0.080656 0.001800 NO RMS Displacement 0.024088 0.001200 NO Predicted change in Energy=-3.087952D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.953721 0.501398 -0.936226 2 8 0 -3.214728 0.918412 -0.312457 3 8 0 -1.848224 -0.868875 -1.451252 4 6 0 -0.300702 -0.433776 1.835768 5 6 0 0.248460 0.759776 1.499015 6 6 0 1.390991 0.865449 0.591617 7 6 0 1.998886 -0.418566 0.116408 8 6 0 1.311163 -1.654938 0.484963 9 6 0 0.232312 -1.670662 1.299813 10 1 0 -1.137080 -0.476143 2.528221 11 1 0 -0.147315 1.685234 1.910230 12 1 0 1.717901 -2.583177 0.091970 13 1 0 -0.245890 -2.609418 1.562984 14 6 0 1.823368 2.091944 0.218495 15 1 0 2.642639 2.243380 -0.475952 16 1 0 1.349909 2.988164 0.608392 17 6 0 3.141787 -0.490258 -0.603330 18 1 0 3.526114 -1.449711 -0.936062 19 1 0 3.725624 0.382787 -0.874392 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.467355 0.000000 3 O 1.467661 2.521623 0.000000 4 C 3.360204 3.864561 3.659048 0.000000 5 C 3.293442 3.911556 3.968963 1.356299 0.000000 6 C 3.695123 4.693912 4.204011 2.469357 1.462845 7 C 4.192549 5.399371 4.178587 2.871330 2.522713 8 C 4.162815 5.267039 3.787948 2.431876 2.826390 9 C 3.807421 4.602695 3.541165 1.449565 2.438641 10 H 3.691190 3.785612 4.061548 1.086653 2.122848 11 H 3.573077 3.864890 4.551497 2.125859 1.087294 12 H 4.904344 6.062633 4.247071 3.425714 3.913357 13 H 4.340497 4.977636 3.831786 2.193361 3.405869 14 C 4.257889 5.200145 5.003508 3.675120 2.427908 15 H 4.936889 6.007581 5.550242 4.601573 3.440010 16 H 4.414048 5.095856 5.417282 3.992574 2.640476 17 C 5.201769 6.517227 5.075680 4.219374 3.788638 18 H 5.816822 7.171879 5.430129 4.833186 4.642677 19 H 5.680919 6.983635 5.741707 4.921691 4.226801 6 7 8 9 10 6 C 0.000000 7 C 1.498017 0.000000 8 C 2.523905 1.461989 0.000000 9 C 2.876793 2.467585 1.352090 0.000000 10 H 3.455640 3.956569 3.399758 2.193421 0.000000 11 H 2.185675 3.499993 3.913476 3.432020 2.456237 12 H 3.499934 2.182909 1.086972 2.120977 4.304164 13 H 3.962024 3.454191 2.120749 1.085910 2.505347 14 C 1.352945 2.518708 3.791106 4.225862 4.549084 15 H 2.145931 2.802011 4.230020 4.927752 5.541402 16 H 2.123179 3.502718 4.644904 4.840635 4.676781 17 C 2.516173 1.352547 2.427354 3.671559 5.302406 18 H 3.500360 2.122117 2.639591 3.987115 5.890201 19 H 2.798688 2.146037 3.439446 4.598592 5.996785 11 12 13 14 15 11 H 0.000000 12 H 5.000443 0.000000 13 H 4.309795 2.453782 0.000000 14 C 2.628873 4.678022 5.309641 0.000000 15 H 3.713386 4.947052 6.004207 1.084617 0.000000 16 H 2.373624 5.607313 5.898368 1.086000 1.844359 17 C 4.676424 2.625110 4.545339 3.013534 2.781752 18 H 5.605653 2.368803 4.670992 4.095811 3.825068 19 H 4.944709 3.709683 5.537781 2.781042 2.189387 16 17 18 19 16 H 0.000000 17 C 4.096159 0.000000 18 H 5.178412 1.085804 0.000000 19 H 3.825005 1.084688 1.844358 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 16 0 2.140455 -0.342398 -0.580420 2 8 0 3.288327 -0.526854 0.314843 3 8 0 2.004525 0.935974 -1.288457 4 6 0 -0.110817 0.696400 1.687541 5 6 0 -0.462720 -0.586309 1.422266 6 6 0 -1.387693 -0.935261 0.344040 7 6 0 -2.013040 0.201059 -0.405475 8 6 0 -1.536470 1.546638 -0.089711 9 6 0 -0.646507 1.788441 0.899048 10 1 0 0.564173 0.920609 2.509085 11 1 0 -0.066881 -1.402586 2.021609 12 1 0 -1.946871 2.366414 -0.673702 13 1 0 -0.324259 2.802801 1.114521 14 6 0 -1.615269 -2.240313 0.069255 15 1 0 -2.262460 -2.570166 -0.736185 16 1 0 -1.142324 -3.020702 0.658078 17 6 0 -2.992837 0.048539 -1.325323 18 1 0 -3.396338 0.908782 -1.850811 19 1 0 -3.423022 -0.914914 -1.576813 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4247232 0.6205235 0.5819372 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 653.4572263971 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= 4.91D-04 NBF= 185 NBsUse= 185 1.00D-06 EigRej= -1.00D+00 NBFU= 185 Initial guess from the checkpoint file: "H:\Trans_states_complab\tut_ex3_xyl_chel\extra_endo_reactants_B3LYPmin.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999844 0.016824 -0.002959 -0.004516 Ang= 2.02 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) = -858.197470400 A.U. after 13 cycles NFock= 13 Conv=0.76D-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 16 0.000044087 -0.001046045 -0.001062594 2 8 -0.000117312 -0.000127287 0.000267864 3 8 -0.000045035 0.001335085 0.000864217 4 6 0.001006428 -0.000300436 0.000798983 5 6 0.000483219 -0.000174478 0.000502171 6 6 0.000152863 0.000046911 0.000309119 7 6 -0.000192560 -0.000067402 -0.000150855 8 6 0.000044702 -0.000055325 -0.000016272 9 6 -0.000221648 0.000071756 -0.000246108 10 1 -0.000650977 0.000280030 -0.000770276 11 1 -0.000427305 -0.000047264 -0.000375932 12 1 -0.000011358 0.000050162 -0.000019320 13 1 0.000025621 0.000031035 0.000075200 14 6 -0.000146539 -0.000088879 -0.000181652 15 1 -0.000033124 -0.000029462 -0.000165630 16 1 0.000070521 0.000036628 0.000120307 17 6 -0.000054891 0.000034352 0.000016805 18 1 0.000032857 -0.000029176 0.000001358 19 1 0.000040451 0.000079793 0.000032616 ------------------------------------------------------------------- Cartesian Forces: Max 0.001335085 RMS 0.000396954 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001553753 RMS 0.000187360 Search for a local minimum. Step number 16 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 14 15 16 DE= -7.15D-05 DEPred=-3.09D-06 R= 2.31D+01 TightC=F SS= 1.41D+00 RLast= 2.31D-01 DXNew= 2.0533D+00 6.9319D-01 Trust test= 2.31D+01 RLast= 2.31D-01 DXMaxT set to 1.22D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00072 0.00199 0.01127 0.01380 0.01549 Eigenvalues --- 0.01726 0.01801 0.02095 0.02421 0.02474 Eigenvalues --- 0.02831 0.02836 0.02838 0.02854 0.03326 Eigenvalues --- 0.04255 0.04913 0.05630 0.08327 0.09721 Eigenvalues --- 0.13132 0.14830 0.15866 0.15994 0.16000 Eigenvalues --- 0.16001 0.16029 0.16081 0.17406 0.18933 Eigenvalues --- 0.20974 0.22519 0.27483 0.29722 0.33500 Eigenvalues --- 0.34734 0.34793 0.34835 0.34944 0.35320 Eigenvalues --- 0.35974 0.35993 0.36066 0.36505 0.38982 Eigenvalues --- 0.48482 0.53335 0.56422 0.56694 0.77211 Eigenvalues --- 1.17829 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 12 RFO step: Lambda=-1.02531915D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.92175 -0.56452 -1.49674 1.39737 -0.25785 Iteration 1 RMS(Cart)= 0.01355017 RMS(Int)= 0.00027210 Iteration 2 RMS(Cart)= 0.00009696 RMS(Int)= 0.00025720 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00025720 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77290 0.00014 0.00353 -0.00062 0.00321 2.77611 R2 2.77348 -0.00155 -0.00316 0.00044 -0.00272 2.77076 R3 6.34986 0.00004 -0.00488 -0.01150 -0.01635 6.33351 R4 6.22370 0.00005 -0.03063 -0.01268 -0.04343 6.18028 R5 6.98277 0.00002 -0.03570 0.00156 -0.03395 6.94882 R6 7.30296 -0.00009 -0.05729 -0.00012 -0.05719 7.24577 R7 7.39177 -0.00002 -0.06607 -0.00242 -0.06893 7.32284 R8 2.56303 -0.00011 0.00021 -0.00004 0.00017 2.56321 R9 2.73928 -0.00005 -0.00083 -0.00006 -0.00103 2.73825 R10 2.05348 0.00000 0.00012 -0.00009 0.00003 2.05351 R11 2.76438 -0.00002 -0.00096 0.00035 -0.00083 2.76355 R12 2.05469 -0.00003 0.00006 -0.00003 0.00003 2.05472 R13 2.83084 -0.00007 0.00063 -0.00033 0.00044 2.83128 R14 2.55670 -0.00005 -0.00004 -0.00011 -0.00015 2.55654 R15 2.76276 -0.00003 0.00014 -0.00048 -0.00015 2.76260 R16 2.55594 -0.00002 -0.00008 0.00010 0.00002 2.55597 R17 2.55508 0.00003 0.00020 0.00006 0.00030 2.55538 R18 2.05408 -0.00004 0.00002 -0.00009 -0.00006 2.05401 R19 2.05207 -0.00002 0.00006 -0.00008 -0.00002 2.05205 R20 2.04963 0.00008 -0.00013 0.00016 0.00003 2.04966 R21 2.05224 0.00004 -0.00007 0.00007 0.00000 2.05224 R22 2.05187 0.00004 -0.00005 0.00007 0.00002 2.05189 R23 2.04976 0.00008 -0.00016 0.00016 0.00001 2.04977 A1 2.06722 -0.00005 0.00360 -0.00270 0.00027 2.06749 A2 2.18232 -0.00005 -0.01314 0.00383 -0.00895 2.17337 A3 1.56508 -0.00027 -0.00534 -0.00355 -0.00894 1.55614 A4 1.85945 -0.00026 -0.00696 -0.00199 -0.00889 1.85056 A5 1.74367 -0.00018 -0.00893 -0.00061 -0.00999 1.73368 A6 0.70907 -0.00002 0.00282 0.00033 0.00314 0.71222 A7 1.68439 0.00000 0.00970 0.00500 0.01491 1.69931 A8 1.72936 -0.00036 -0.01074 -0.00710 -0.01790 1.71146 A9 1.95012 0.00000 0.01088 0.00498 0.01592 1.96604 A10 1.35666 -0.00040 -0.01634 -0.00661 -0.02291 1.33376 A11 2.10622 0.00003 0.00115 -0.00031 0.00070 2.10693 A12 2.09922 -0.00012 -0.00049 -0.00038 -0.00097 2.09825 A13 2.07757 0.00010 -0.00061 0.00074 0.00044 2.07800 A14 1.67401 -0.00025 -0.01847 -0.00641 -0.02491 1.64910 A15 1.98375 0.00003 0.00512 0.00472 0.00961 1.99336 A16 1.38813 -0.00024 -0.01825 -0.00631 -0.02443 1.36370 A17 2.13391 -0.00002 -0.00020 -0.00008 0.00043 2.13434 A18 2.10335 0.00000 -0.00146 -0.00023 -0.00184 2.10152 A19 2.04587 0.00002 0.00152 0.00031 0.00145 2.04732 A20 1.72309 0.00001 0.00075 0.00373 0.00507 1.72816 A21 1.83854 -0.00008 -0.00224 -0.00128 -0.00346 1.83508 A22 2.03958 0.00000 -0.00066 0.00037 -0.00060 2.03898 A23 2.07849 0.00005 0.00168 -0.00022 0.00110 2.07959 A24 2.16501 -0.00005 -0.00112 -0.00019 -0.00055 2.16446 A25 2.04206 0.00004 0.00117 -0.00024 0.00125 2.04330 A26 2.16173 -0.00018 -0.00126 0.00013 -0.00126 2.16047 A27 2.07923 0.00014 0.00006 0.00008 0.00001 2.07924 A28 2.13779 -0.00007 -0.00068 0.00025 -0.00025 2.13754 A29 2.04319 0.00001 0.00004 -0.00015 -0.00019 2.04300 A30 2.10196 0.00006 0.00067 -0.00008 0.00050 2.10246 A31 2.10168 0.00001 -0.00033 0.00018 -0.00029 2.10139 A32 2.07844 -0.00005 -0.00069 0.00023 -0.00038 2.07805 A33 2.10306 0.00004 0.00102 -0.00041 0.00068 2.10374 A34 2.14665 -0.00006 -0.00055 -0.00003 -0.00057 2.14608 A35 2.10572 0.00003 0.00093 -0.00035 0.00058 2.10631 A36 2.03081 0.00003 -0.00039 0.00038 -0.00001 2.03080 A37 2.10481 0.00004 0.00075 -0.00013 0.00063 2.10545 A38 2.14735 -0.00006 -0.00008 -0.00028 -0.00035 2.14701 A39 2.03099 0.00002 -0.00068 0.00039 -0.00029 2.03070 D1 0.28952 0.00003 -0.00714 0.00450 -0.00282 0.28670 D2 -1.81990 0.00002 -0.00688 0.00409 -0.00282 -1.82273 D3 -1.55555 -0.00002 0.00153 0.00127 0.00310 -1.55245 D4 2.61821 -0.00003 0.00180 0.00086 0.00310 2.62131 D5 -2.89306 0.00012 -0.00820 0.00337 -0.00455 -2.89761 D6 2.48310 -0.00013 -0.02354 0.00131 -0.02192 2.46117 D7 -1.54845 -0.00022 -0.02355 0.00234 -0.02158 -1.57003 D8 0.11861 0.00022 -0.00514 0.00255 -0.00251 0.11610 D9 2.37025 0.00013 -0.00514 0.00358 -0.00217 2.36808 D10 1.47533 0.00000 -0.00140 -0.00221 -0.00315 1.47218 D11 -2.55621 -0.00009 -0.00140 -0.00118 -0.00281 -2.55902 D12 1.24137 -0.00003 -0.01259 -0.00023 -0.01194 1.22943 D13 -0.00048 0.00000 0.00274 -0.00084 0.00193 0.00145 D14 -3.13109 -0.00029 -0.01050 -0.00189 -0.01241 3.13968 D15 3.12073 0.00039 0.01607 0.00240 0.01846 3.13919 D16 -0.00989 0.00010 0.00283 0.00135 0.00412 -0.00577 D17 1.37669 0.00005 -0.01399 0.00221 -0.01115 1.36554 D18 -1.76643 0.00005 -0.01190 0.00184 -0.00951 -1.77594 D19 1.66469 0.00009 -0.00600 0.00208 -0.00415 1.66054 D20 -1.47844 0.00009 -0.00391 0.00171 -0.00251 -1.48095 D21 0.03339 0.00003 -0.00702 0.00027 -0.00675 0.02664 D22 -3.10974 0.00003 -0.00493 -0.00010 -0.00510 -3.11484 D23 -3.08807 -0.00035 -0.02021 -0.00292 -0.02307 -3.11114 D24 0.05199 -0.00035 -0.01812 -0.00329 -0.02143 0.03056 D25 -1.65144 0.00000 0.00022 -0.00231 -0.00152 -1.65296 D26 1.47490 -0.00010 -0.00030 -0.00482 -0.00450 1.47041 D27 -0.07236 -0.00002 0.00692 0.00173 0.00854 -0.06382 D28 3.05398 -0.00012 0.00641 -0.00078 0.00556 3.05955 D29 3.05860 0.00026 0.01971 0.00274 0.02244 3.08104 D30 -0.09824 0.00016 0.01919 0.00023 0.01946 -0.07878 D31 -1.00281 -0.00001 -0.01298 0.00191 -0.01151 -1.01432 D32 2.15850 0.00000 -0.01384 0.00318 -0.01107 2.14743 D33 0.11103 0.00001 -0.01204 -0.00204 -0.01401 0.09702 D34 -3.01085 0.00002 -0.01291 -0.00077 -0.01357 -3.02442 D35 -3.01448 0.00012 -0.01161 0.00061 -0.01089 -3.02537 D36 0.14683 0.00012 -0.01247 0.00188 -0.01045 0.13638 D37 -1.93575 0.00010 0.00334 -0.00535 -0.00213 -1.93788 D38 1.20115 0.00010 0.00339 -0.00482 -0.00154 1.19961 D39 -3.10549 0.00013 0.00342 0.00114 0.00461 -3.10088 D40 0.03141 0.00013 0.00347 0.00168 0.00520 0.03661 D41 0.01968 0.00002 0.00291 -0.00156 0.00141 0.02109 D42 -3.12661 0.00002 0.00296 -0.00102 0.00200 -3.12461 D43 -0.08511 0.00003 0.00855 0.00162 0.01001 -0.07510 D44 3.08038 -0.00002 0.00611 0.00073 0.00680 3.08717 D45 3.03774 0.00002 0.00930 0.00041 0.00958 3.04732 D46 -0.07996 -0.00003 0.00686 -0.00048 0.00637 -0.07359 D47 -3.12227 -0.00002 -0.00163 -0.00203 -0.00366 -3.12592 D48 0.02713 0.00003 -0.00292 -0.00007 -0.00298 0.02415 D49 0.03944 -0.00001 -0.00250 -0.00073 -0.00322 0.03621 D50 -3.09435 0.00004 -0.00378 0.00123 -0.00255 -3.09690 D51 0.01254 -0.00005 0.00099 -0.00070 0.00035 0.01289 D52 -3.12749 -0.00005 -0.00113 -0.00033 -0.00132 -3.12881 D53 3.12946 0.00000 0.00350 0.00022 0.00366 3.13312 D54 -0.01058 0.00000 0.00138 0.00060 0.00199 -0.00859 Item Value Threshold Converged? Maximum Force 0.001554 0.000450 NO RMS Force 0.000187 0.000300 YES Maximum Displacement 0.049746 0.001800 NO RMS Displacement 0.013553 0.001200 NO Predicted change in Energy=-1.838363D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.941068 0.519701 -0.932178 2 8 0 -3.197793 0.921423 -0.286132 3 8 0 -1.826649 -0.848066 -1.447860 4 6 0 -0.304930 -0.438106 1.831616 5 6 0 0.241137 0.756235 1.492271 6 6 0 1.388020 0.863048 0.591227 7 6 0 1.996932 -0.421019 0.116727 8 6 0 1.317126 -1.659077 0.493885 9 6 0 0.236940 -1.675458 1.307215 10 1 0 -1.155946 -0.478529 2.506145 11 1 0 -0.170634 1.681769 1.887332 12 1 0 1.729184 -2.587197 0.106284 13 1 0 -0.236666 -2.614773 1.576583 14 6 0 1.822031 2.089278 0.219430 15 1 0 2.642341 2.239737 -0.474026 16 1 0 1.349764 2.986076 0.609442 17 6 0 3.135477 -0.490113 -0.610153 18 1 0 3.524040 -1.448903 -0.939893 19 1 0 3.712188 0.384991 -0.889712 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.469052 0.000000 3 O 1.466222 2.522050 0.000000 4 C 3.351551 3.834297 3.638496 0.000000 5 C 3.270461 3.875080 3.936227 1.356391 0.000000 6 C 3.677156 4.669352 4.173713 2.469342 1.462405 7 C 4.182463 5.380484 4.153320 2.870489 2.522075 8 C 4.170918 5.258507 3.783045 2.431329 2.826351 9 C 3.818026 4.591290 3.540257 1.449020 2.438729 10 H 3.665371 3.731731 4.027475 1.086670 2.122363 11 H 3.526255 3.803388 4.501772 2.124855 1.087309 12 H 4.919549 6.061312 4.252515 3.425344 3.913283 13 H 4.361628 4.974200 3.846629 2.192619 3.405746 14 C 4.236825 5.178620 4.971992 3.675701 2.428240 15 H 4.916916 5.990027 5.518582 4.601439 3.439895 16 H 4.391944 5.073964 5.387275 3.994589 2.642088 17 C 5.186014 6.496748 5.045055 4.219164 3.788242 18 H 5.808861 7.157435 5.408225 4.833630 4.642791 19 H 5.655020 6.957004 5.701813 4.921418 4.226093 6 7 8 9 10 6 C 0.000000 7 C 1.498249 0.000000 8 C 2.524998 1.461907 0.000000 9 C 2.877784 2.467479 1.352249 0.000000 10 H 3.455214 3.956420 3.399849 2.193218 0.000000 11 H 2.186229 3.500728 3.913615 3.431272 2.453702 12 H 3.500822 2.182688 1.086937 2.121390 4.304624 13 H 3.963051 3.454374 2.121288 1.085898 2.504536 14 C 1.352863 2.518478 3.792153 4.227178 4.548741 15 H 2.145544 2.800922 4.230106 4.928238 5.540521 16 H 2.123451 3.502840 4.646705 4.843053 4.677558 17 C 2.515545 1.352559 2.427299 3.671902 5.303561 18 H 3.500289 2.122510 2.640144 3.988213 5.892289 19 H 2.797048 2.145851 3.439313 4.598836 5.998019 11 12 13 14 15 11 H 0.000000 12 H 5.000551 0.000000 13 H 4.308271 2.455017 0.000000 14 C 2.630337 4.678765 5.311139 0.000000 15 H 3.714858 4.946707 6.004994 1.084633 0.000000 16 H 2.376096 5.608787 5.900985 1.085998 1.844365 17 C 4.678128 2.624634 4.546136 3.011081 2.777372 18 H 5.607577 2.368904 4.672774 4.093848 3.821059 19 H 4.946708 3.709207 5.538470 2.776236 2.181158 16 17 18 19 16 H 0.000000 17 C 4.093907 0.000000 18 H 5.176577 1.085812 0.000000 19 H 3.820230 1.084691 1.844203 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 16 0 2.133409 -0.354318 -0.582064 2 8 0 3.276317 -0.497718 0.329697 3 8 0 1.977647 0.906400 -1.314275 4 6 0 -0.098889 0.734115 1.668504 5 6 0 -0.439935 -0.556144 1.426189 6 6 0 -1.372723 -0.931389 0.364244 7 6 0 -2.009963 0.187119 -0.402317 8 6 0 -1.550405 1.542993 -0.106371 9 6 0 -0.656148 1.809026 0.872459 10 1 0 0.596204 0.975183 2.468242 11 1 0 -0.017358 -1.358949 2.025500 12 1 0 -1.974980 2.349283 -0.698878 13 1 0 -0.345353 2.829942 1.073237 14 6 0 -1.594825 -2.242428 0.115072 15 1 0 -2.244710 -2.590031 -0.680698 16 1 0 -1.115290 -3.009665 0.715725 17 6 0 -2.986899 0.008722 -1.320569 18 1 0 -3.403000 0.855869 -1.857402 19 1 0 -3.403048 -0.964089 -1.559343 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4252456 0.6247539 0.5856710 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 654.3232845946 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= 4.88D-04 NBF= 185 NBsUse= 185 1.00D-06 EigRej= -1.00D+00 NBFU= 185 Initial guess from the checkpoint file: "H:\Trans_states_complab\tut_ex3_xyl_chel\extra_endo_reactants_B3LYPmin.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999945 0.010127 -0.001706 -0.002228 Ang= 1.20 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) = -858.197519223 A.U. after 13 cycles NFock= 13 Conv=0.61D-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 16 -0.001658160 0.000989989 0.000463957 2 8 0.001419037 -0.000628032 -0.000620904 3 8 0.000043572 -0.000259077 0.000188315 4 6 0.000419477 -0.000110525 0.000304113 5 6 -0.000156934 -0.000012824 0.000169155 6 6 0.000268958 -0.000193367 0.000242395 7 6 0.000088806 0.000021236 -0.000070915 8 6 -0.000068695 0.000068031 0.000022206 9 6 -0.000011072 -0.000063396 -0.000157670 10 1 -0.000235732 0.000180310 -0.000320654 11 1 -0.000022145 0.000004390 -0.000094766 12 1 -0.000015923 0.000025600 -0.000001888 13 1 0.000031654 0.000002935 -0.000012837 14 6 -0.000149716 0.000013465 -0.000148606 15 1 0.000004034 0.000038674 -0.000045926 16 1 -0.000022379 0.000008010 0.000047570 17 6 0.000036605 -0.000075392 0.000038904 18 1 -0.000028025 -0.000034958 -0.000015645 19 1 0.000056638 0.000024931 0.000013196 ------------------------------------------------------------------- Cartesian Forces: Max 0.001658160 RMS 0.000366733 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001491758 RMS 0.000164716 Search for a local minimum. Step number 17 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 15 16 17 DE= -4.88D-05 DEPred=-1.84D-05 R= 2.66D+00 TightC=F SS= 1.41D+00 RLast= 1.40D-01 DXNew= 2.0533D+00 4.2044D-01 Trust test= 2.66D+00 RLast= 1.40D-01 DXMaxT set to 1.22D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00099 0.00201 0.01011 0.01342 0.01399 Eigenvalues --- 0.01702 0.01803 0.02023 0.02128 0.02431 Eigenvalues --- 0.02801 0.02833 0.02838 0.02853 0.03216 Eigenvalues --- 0.03353 0.04858 0.05616 0.08134 0.09786 Eigenvalues --- 0.13201 0.14830 0.15864 0.15996 0.16000 Eigenvalues --- 0.16001 0.16018 0.16104 0.17290 0.18917 Eigenvalues --- 0.20964 0.22400 0.27514 0.29730 0.33533 Eigenvalues --- 0.34734 0.34793 0.34835 0.34944 0.35320 Eigenvalues --- 0.35975 0.35993 0.36067 0.36506 0.38971 Eigenvalues --- 0.48380 0.53358 0.56421 0.56644 0.75265 Eigenvalues --- 1.25318 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 14 13 RFO step: Lambda=-4.61790464D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.27196 -0.56424 0.77205 -0.92333 0.44356 Iteration 1 RMS(Cart)= 0.00623609 RMS(Int)= 0.00005235 Iteration 2 RMS(Cart)= 0.00001651 RMS(Int)= 0.00004994 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004994 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77611 -0.00149 0.00074 -0.00101 -0.00025 2.77585 R2 2.77076 0.00018 -0.00129 0.00043 -0.00086 2.76990 R3 6.33351 0.00005 -0.00647 -0.01197 -0.01846 6.31506 R4 6.18028 0.00006 -0.01005 -0.00902 -0.01908 6.16119 R5 6.94882 0.00026 -0.00762 0.00404 -0.00357 6.94525 R6 7.24577 -0.00011 -0.00928 -0.00143 -0.01064 7.23513 R7 7.32284 -0.00016 -0.01136 -0.00076 -0.01218 7.31066 R8 2.56321 -0.00010 0.00004 0.00002 0.00005 2.56326 R9 2.73825 0.00005 -0.00020 0.00010 -0.00013 2.73812 R10 2.05351 -0.00002 0.00005 -0.00005 0.00000 2.05351 R11 2.76355 0.00000 -0.00009 0.00022 0.00007 2.76362 R12 2.05472 -0.00002 -0.00001 0.00000 -0.00001 2.05470 R13 2.83128 0.00008 0.00019 -0.00008 0.00014 2.83142 R14 2.55654 0.00004 -0.00002 0.00001 -0.00001 2.55653 R15 2.76260 -0.00006 0.00009 -0.00028 -0.00014 2.76247 R16 2.55597 0.00004 0.00000 0.00001 0.00001 2.55597 R17 2.55538 -0.00009 0.00006 -0.00016 -0.00007 2.55531 R18 2.05401 -0.00003 -0.00004 0.00000 -0.00004 2.05397 R19 2.05205 -0.00002 0.00001 -0.00005 -0.00004 2.05201 R20 2.04966 0.00004 -0.00001 0.00005 0.00004 2.04970 R21 2.05224 0.00003 0.00000 0.00004 0.00003 2.05227 R22 2.05189 0.00003 -0.00001 0.00003 0.00002 2.05191 R23 2.04977 0.00005 0.00001 0.00005 0.00006 2.04983 A1 2.06749 -0.00018 0.00066 -0.00079 -0.00013 2.06736 A2 2.17337 0.00028 -0.00059 0.00285 0.00233 2.17570 A3 1.55614 -0.00021 -0.00229 -0.00349 -0.00579 1.55035 A4 1.85056 -0.00020 -0.00205 -0.00222 -0.00425 1.84631 A5 1.73368 -0.00016 -0.00202 -0.00110 -0.00319 1.73049 A6 0.71222 -0.00005 0.00077 0.00014 0.00093 0.71314 A7 1.69931 0.00010 0.00279 0.00372 0.00653 1.70583 A8 1.71146 -0.00026 -0.00500 -0.00608 -0.01105 1.70040 A9 1.96604 -0.00010 0.00309 0.00394 0.00706 1.97310 A10 1.33376 -0.00006 -0.00563 -0.00556 -0.01116 1.32259 A11 2.10693 0.00004 0.00028 -0.00002 0.00024 2.10716 A12 2.09825 -0.00012 -0.00019 -0.00036 -0.00065 2.09760 A13 2.07800 0.00008 -0.00012 0.00039 0.00042 2.07842 A14 1.64910 -0.00017 -0.00557 -0.00479 -0.01033 1.63877 A15 1.99336 -0.00011 0.00162 0.00423 0.00583 1.99919 A16 1.36370 0.00005 -0.00568 -0.00484 -0.01050 1.35320 A17 2.13434 -0.00007 -0.00017 -0.00019 -0.00021 2.13413 A18 2.10152 0.00008 -0.00031 0.00017 -0.00018 2.10134 A19 2.04732 -0.00001 0.00040 0.00001 0.00036 2.04768 A20 1.72816 0.00013 0.00113 0.00387 0.00507 1.73323 A21 1.83508 -0.00014 -0.00079 -0.00145 -0.00217 1.83291 A22 2.03898 0.00007 -0.00005 0.00011 0.00002 2.03899 A23 2.07959 -0.00009 0.00047 -0.00031 0.00006 2.07965 A24 2.16446 0.00002 -0.00046 0.00017 -0.00013 2.16434 A25 2.04330 -0.00008 0.00016 -0.00023 -0.00002 2.04328 A26 2.16047 0.00019 -0.00033 0.00054 0.00020 2.16067 A27 2.07924 -0.00011 0.00013 -0.00028 -0.00017 2.07907 A28 2.13754 0.00006 -0.00015 0.00020 0.00008 2.13762 A29 2.04300 -0.00003 -0.00006 -0.00006 -0.00014 2.04286 A30 2.10246 -0.00003 0.00023 -0.00016 0.00005 2.10250 A31 2.10139 -0.00002 -0.00002 -0.00005 -0.00011 2.10128 A32 2.07805 0.00004 -0.00037 0.00033 -0.00002 2.07804 A33 2.10374 -0.00002 0.00039 -0.00028 0.00013 2.10387 A34 2.14608 0.00007 -0.00009 0.00025 0.00015 2.14623 A35 2.10631 -0.00007 0.00024 -0.00031 -0.00006 2.10624 A36 2.03080 0.00000 -0.00015 0.00006 -0.00009 2.03071 A37 2.10545 -0.00005 0.00024 -0.00024 0.00001 2.10545 A38 2.14701 0.00004 -0.00001 0.00013 0.00012 2.14712 A39 2.03070 0.00001 -0.00025 0.00013 -0.00012 2.03058 D1 0.28670 0.00004 -0.00029 0.00304 0.00274 0.28944 D2 -1.82273 -0.00001 0.00010 0.00317 0.00336 -1.81937 D3 -1.55245 0.00002 0.00040 0.00061 0.00107 -1.55138 D4 2.62131 -0.00003 0.00079 0.00074 0.00169 2.62301 D5 -2.89761 0.00002 -0.00051 0.00225 0.00175 -2.89586 D6 2.46117 -0.00007 -0.00195 0.00157 -0.00038 2.46080 D7 -1.57003 -0.00004 -0.00189 0.00299 0.00098 -1.56905 D8 0.11610 0.00013 -0.00014 0.00143 0.00131 0.11741 D9 2.36808 0.00016 -0.00008 0.00285 0.00267 2.37075 D10 1.47218 -0.00003 -0.00096 -0.00270 -0.00358 1.46860 D11 -2.55902 0.00000 -0.00090 -0.00129 -0.00222 -2.56124 D12 1.22943 -0.00009 -0.00129 0.00130 0.00017 1.22960 D13 0.00145 -0.00001 0.00076 -0.00011 0.00066 0.00211 D14 3.13968 -0.00009 -0.00347 -0.00159 -0.00506 3.13462 D15 3.13919 0.00015 0.00525 0.00166 0.00690 -3.13710 D16 -0.00577 0.00007 0.00101 0.00018 0.00118 -0.00459 D17 1.36554 0.00010 -0.00141 0.00278 0.00146 1.36700 D18 -1.77594 0.00010 -0.00116 0.00282 0.00174 -1.77420 D19 1.66054 -0.00003 -0.00035 0.00245 0.00209 1.66263 D20 -1.48095 -0.00003 -0.00009 0.00249 0.00237 -1.47857 D21 0.02664 0.00003 -0.00103 -0.00028 -0.00131 0.02533 D22 -3.11484 0.00003 -0.00078 -0.00024 -0.00104 -3.11588 D23 -3.11114 -0.00012 -0.00547 -0.00202 -0.00748 -3.11862 D24 0.03056 -0.00013 -0.00521 -0.00198 -0.00720 0.02336 D25 -1.65296 0.00005 -0.00106 -0.00319 -0.00418 -1.65714 D26 1.47041 -0.00002 -0.00180 -0.00502 -0.00674 1.46366 D27 -0.06382 -0.00003 0.00080 -0.00093 -0.00015 -0.06397 D28 3.05955 -0.00010 0.00005 -0.00276 -0.00271 3.05683 D29 3.08104 0.00005 0.00490 0.00051 0.00541 3.08644 D30 -0.07878 -0.00002 0.00416 -0.00133 0.00284 -0.07594 D31 -1.01432 0.00005 -0.00127 0.00554 0.00421 -1.01011 D32 2.14743 0.00004 0.00047 0.00395 0.00437 2.15180 D33 0.09702 0.00003 -0.00201 0.00224 0.00023 0.09725 D34 -3.02442 0.00003 -0.00027 0.00065 0.00039 -3.02403 D35 -3.02537 0.00011 -0.00126 0.00417 0.00293 -3.02244 D36 0.13638 0.00010 0.00048 0.00258 0.00309 0.13947 D37 -1.93788 -0.00006 0.00040 -0.00430 -0.00391 -1.94179 D38 1.19961 -0.00006 0.00013 -0.00430 -0.00418 1.19543 D39 -3.10088 0.00009 0.00201 0.00171 0.00372 -3.09716 D40 0.03661 0.00009 0.00174 0.00171 0.00345 0.04006 D41 0.02109 0.00002 0.00122 -0.00026 0.00096 0.02205 D42 -3.12461 0.00001 0.00095 -0.00026 0.00069 -3.12391 D43 -0.07510 -0.00001 0.00188 -0.00275 -0.00090 -0.07600 D44 3.08717 -0.00002 0.00106 -0.00124 -0.00019 3.08699 D45 3.04732 0.00000 0.00020 -0.00123 -0.00105 3.04627 D46 -0.07359 -0.00001 -0.00062 0.00028 -0.00034 -0.07393 D47 -3.12592 0.00003 -0.00208 0.00292 0.00084 -3.12509 D48 0.02415 0.00004 -0.00001 0.00015 0.00013 0.02428 D49 0.03621 0.00002 -0.00029 0.00129 0.00100 0.03722 D50 -3.09690 0.00003 0.00177 -0.00147 0.00030 -3.09660 D51 0.01289 -0.00002 -0.00036 0.00178 0.00144 0.01433 D52 -3.12881 -0.00002 -0.00061 0.00174 0.00115 -3.12766 D53 3.13312 -0.00001 0.00048 0.00022 0.00070 3.13382 D54 -0.00859 0.00000 0.00023 0.00018 0.00042 -0.00817 Item Value Threshold Converged? Maximum Force 0.001492 0.000450 NO RMS Force 0.000165 0.000300 YES Maximum Displacement 0.026009 0.001800 NO RMS Displacement 0.006233 0.001200 NO Predicted change in Energy=-8.292966D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.944164 0.525339 -0.922111 2 8 0 -3.199670 0.928513 -0.274906 3 8 0 -1.830628 -0.843401 -1.434096 4 6 0 -0.306378 -0.439996 1.826217 5 6 0 0.239551 0.754767 1.488017 6 6 0 1.388714 0.862064 0.589880 7 6 0 1.999913 -0.421796 0.117532 8 6 0 1.319968 -1.660131 0.493247 9 6 0 0.238166 -1.677167 1.304352 10 1 0 -1.163102 -0.479906 2.493509 11 1 0 -0.177472 1.680232 1.877670 12 1 0 1.733759 -2.587995 0.106940 13 1 0 -0.234918 -2.616754 1.573609 14 6 0 1.820920 2.088352 0.216198 15 1 0 2.640625 2.239115 -0.477942 16 1 0 1.347511 2.985031 0.605147 17 6 0 3.140616 -0.490600 -0.605995 18 1 0 3.530223 -1.449275 -0.934876 19 1 0 3.717859 0.384626 -0.884190 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.468918 0.000000 3 O 1.465766 2.521444 0.000000 4 C 3.341785 3.828666 3.621563 0.000000 5 C 3.260363 3.868634 3.921547 1.356420 0.000000 6 C 3.675266 4.669641 4.167644 2.469256 1.462443 7 C 4.187322 5.386372 4.154317 2.870351 2.522182 8 C 4.175413 5.264814 3.782586 2.431160 2.826411 9 C 3.817164 4.593729 3.531880 1.448953 2.438860 10 H 3.645139 3.714213 4.000475 1.086669 2.121997 11 H 3.506246 3.785809 4.479894 2.124766 1.087302 12 H 4.927364 6.070450 4.257142 3.425197 3.913321 13 H 4.361524 4.977518 3.838927 2.192532 3.405819 14 C 4.232566 5.176170 4.965124 3.675609 2.428312 15 H 4.914734 5.988986 5.514367 4.601262 3.439976 16 H 4.383803 5.067605 5.377358 3.994643 2.642180 17 C 5.194906 6.505592 5.052078 4.219002 3.788403 18 H 5.819637 7.168048 5.418029 4.833403 4.642923 19 H 5.663898 6.965576 5.709305 4.921462 4.226464 6 7 8 9 10 6 C 0.000000 7 C 1.498323 0.000000 8 C 2.524981 1.461835 0.000000 9 C 2.877833 2.467438 1.352211 0.000000 10 H 3.454918 3.956427 3.399944 2.193418 0.000000 11 H 2.186491 3.501087 3.913691 3.431265 2.452942 12 H 3.500741 2.182514 1.086917 2.121367 4.304830 13 H 3.963089 3.454341 2.121315 1.085878 2.504769 14 C 1.352858 2.518455 3.791944 4.227094 4.548240 15 H 2.145645 2.800990 4.229830 4.928047 5.539940 16 H 2.123422 3.502837 4.646591 4.843101 4.677059 17 C 2.515745 1.352563 2.427116 3.671727 5.303681 18 H 3.500461 2.122528 2.639929 3.987946 5.892437 19 H 2.797453 2.145950 3.439222 4.598801 5.998338 11 12 13 14 15 11 H 0.000000 12 H 5.000605 0.000000 13 H 4.308114 2.455123 0.000000 14 C 2.630707 4.678435 5.311032 0.000000 15 H 3.715229 4.946259 6.004754 1.084655 0.000000 16 H 2.376424 5.608566 5.901017 1.086016 1.844346 17 C 4.678762 2.624230 4.545924 3.011411 2.778081 18 H 5.608140 2.368406 4.672450 4.094081 3.821570 19 H 4.947734 3.708837 5.538367 2.777033 2.182796 16 17 18 19 16 H 0.000000 17 C 4.094155 0.000000 18 H 5.176773 1.085824 0.000000 19 H 3.820835 1.084723 1.844173 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 16 0 2.133333 -0.354470 -0.581988 2 8 0 3.278959 -0.495211 0.326557 3 8 0 1.972277 0.905951 -1.312651 4 6 0 -0.091308 0.739710 1.658830 5 6 0 -0.430948 -0.551943 1.421866 6 6 0 -1.370070 -0.931601 0.367044 7 6 0 -2.015145 0.183844 -0.397568 8 6 0 -1.556555 1.541304 -0.107815 9 6 0 -0.656894 1.811671 0.864804 10 1 0 0.613583 0.983092 2.449237 11 1 0 0.001719 -1.352618 2.016796 12 1 0 -1.986964 2.345215 -0.699308 13 1 0 -0.347722 2.833776 1.061892 14 6 0 -1.588593 -2.243650 0.120065 15 1 0 -2.240304 -2.594481 -0.672820 16 1 0 -1.103872 -3.008572 0.719540 17 6 0 -2.998185 0.001525 -1.308514 18 1 0 -3.419230 0.846600 -1.844781 19 1 0 -3.414239 -0.972583 -1.542259 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4305683 0.6250883 0.5849085 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 654.5448882824 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= 4.88D-04 NBF= 185 NBsUse= 185 1.00D-06 EigRej= -1.00D+00 NBFU= 185 Initial guess from the checkpoint file: "H:\Trans_states_complab\tut_ex3_xyl_chel\extra_endo_reactants_B3LYPmin.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.001260 -0.001086 -0.000661 Ang= 0.21 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) = -858.197530434 A.U. after 11 cycles NFock= 11 Conv=0.47D-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 16 -0.001519786 0.001434362 0.000484046 2 8 0.001219186 -0.000548878 -0.000480890 3 8 0.000082873 -0.000799047 -0.000052917 4 6 0.000222992 -0.000069007 0.000144913 5 6 -0.000187631 -0.000016489 -0.000010947 6 6 0.000269148 -0.000225320 0.000197291 7 6 0.000060284 0.000067876 -0.000059126 8 6 0.000007640 0.000050211 0.000055605 9 6 -0.000041879 -0.000032951 -0.000051450 10 1 -0.000101069 0.000104442 -0.000142761 11 1 0.000097648 0.000013802 0.000020510 12 1 -0.000016850 0.000003602 0.000001384 13 1 0.000006050 0.000000335 -0.000047835 14 6 -0.000141779 0.000039322 -0.000124166 15 1 0.000023551 0.000011937 -0.000009448 16 1 -0.000039313 0.000003156 0.000020243 17 6 0.000039949 -0.000027547 0.000001237 18 1 -0.000024860 -0.000033692 0.000009547 19 1 0.000043846 0.000023888 0.000044762 ------------------------------------------------------------------- Cartesian Forces: Max 0.001519786 RMS 0.000366765 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001237721 RMS 0.000152515 Search for a local minimum. Step number 18 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 15 16 17 18 DE= -1.12D-05 DEPred=-8.29D-06 R= 1.35D+00 TightC=F SS= 1.41D+00 RLast= 4.64D-02 DXNew= 2.0533D+00 1.3927D-01 Trust test= 1.35D+00 RLast= 4.64D-02 DXMaxT set to 1.22D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00101 0.00224 0.00626 0.01380 0.01429 Eigenvalues --- 0.01706 0.01813 0.01954 0.02104 0.02426 Eigenvalues --- 0.02743 0.02833 0.02837 0.02852 0.02995 Eigenvalues --- 0.03477 0.04942 0.05597 0.08044 0.09691 Eigenvalues --- 0.13238 0.14837 0.15904 0.15996 0.16000 Eigenvalues --- 0.16004 0.16017 0.16101 0.17076 0.18495 Eigenvalues --- 0.20941 0.22383 0.27491 0.29670 0.33523 Eigenvalues --- 0.34735 0.34793 0.34835 0.34944 0.35317 Eigenvalues --- 0.35975 0.35993 0.36071 0.36493 0.38983 Eigenvalues --- 0.48332 0.53272 0.56422 0.56639 0.73803 Eigenvalues --- 1.24810 En-DIIS/RFO-DIIS IScMMF= 0 using points: 18 17 16 15 14 RFO step: Lambda=-3.94989831D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.84704 -0.76716 -0.24306 0.07778 0.08540 Iteration 1 RMS(Cart)= 0.00748368 RMS(Int)= 0.00006302 Iteration 2 RMS(Cart)= 0.00002530 RMS(Int)= 0.00006040 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006040 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77585 -0.00124 -0.00084 -0.00065 -0.00144 2.77441 R2 2.76990 0.00077 -0.00100 0.00067 -0.00034 2.76956 R3 6.31506 0.00010 -0.00274 -0.00009 -0.00289 6.31217 R4 6.16119 0.00009 0.00912 0.00004 0.00916 6.17035 R5 6.94525 0.00027 0.00843 0.00524 0.01372 6.95897 R6 7.23513 -0.00012 0.00625 -0.01280 -0.00644 7.22869 R7 7.31066 -0.00015 0.01451 -0.00967 0.00473 7.31538 R8 2.56326 -0.00007 -0.00004 -0.00005 -0.00009 2.56318 R9 2.73812 0.00001 0.00007 -0.00002 0.00005 2.73817 R10 2.05351 -0.00001 -0.00001 0.00002 0.00000 2.05351 R11 2.76362 -0.00005 0.00008 0.00010 0.00022 2.76383 R12 2.05470 -0.00002 -0.00004 0.00000 -0.00004 2.05467 R13 2.83142 -0.00001 -0.00007 -0.00014 -0.00021 2.83121 R14 2.55653 0.00003 0.00001 0.00002 0.00003 2.55656 R15 2.76247 -0.00002 -0.00014 0.00006 -0.00009 2.76238 R16 2.55597 0.00002 0.00002 -0.00002 0.00000 2.55598 R17 2.55531 -0.00003 -0.00002 -0.00003 -0.00006 2.55525 R18 2.05397 -0.00001 -0.00007 0.00005 -0.00001 2.05396 R19 2.05201 -0.00001 -0.00003 -0.00001 -0.00004 2.05197 R20 2.04970 0.00003 0.00010 -0.00005 0.00005 2.04975 R21 2.05227 0.00003 0.00008 -0.00001 0.00007 2.05234 R22 2.05191 0.00002 0.00007 -0.00003 0.00004 2.05195 R23 2.04983 0.00003 0.00011 -0.00003 0.00008 2.04991 A1 2.06736 -0.00015 -0.00061 0.00051 -0.00010 2.06726 A2 2.17570 0.00020 0.00170 -0.00373 -0.00194 2.17376 A3 1.55035 -0.00017 -0.00209 -0.00211 -0.00422 1.54613 A4 1.84631 -0.00017 -0.00143 -0.00247 -0.00382 1.84248 A5 1.73049 -0.00013 -0.00002 -0.00258 -0.00258 1.72791 A6 0.71314 -0.00005 -0.00058 -0.00037 -0.00098 0.71217 A7 1.70583 0.00009 -0.00371 0.00245 -0.00121 1.70462 A8 1.70040 -0.00017 -0.00694 -0.00276 -0.00975 1.69065 A9 1.97310 -0.00007 -0.00370 0.00265 -0.00103 1.97207 A10 1.32259 0.00000 -0.00594 -0.00374 -0.00972 1.31287 A11 2.10716 0.00002 0.00015 -0.00004 0.00004 2.10720 A12 2.09760 -0.00007 -0.00068 0.00000 -0.00050 2.09710 A13 2.07842 0.00005 0.00055 0.00004 0.00042 2.07884 A14 1.63877 -0.00010 -0.00145 -0.00279 -0.00420 1.63457 A15 1.99919 -0.00007 -0.00140 0.00340 0.00192 2.00111 A16 1.35320 0.00008 -0.00123 -0.00233 -0.00358 1.34961 A17 2.13413 -0.00004 -0.00045 0.00006 -0.00029 2.13384 A18 2.10134 0.00008 0.00011 -0.00002 0.00003 2.10136 A19 2.04768 -0.00004 0.00032 -0.00004 0.00018 2.04787 A20 1.73323 0.00014 -0.00078 0.00252 0.00182 1.73505 A21 1.83291 -0.00012 -0.00275 -0.00154 -0.00430 1.82861 A22 2.03899 0.00007 -0.00002 -0.00001 0.00000 2.03899 A23 2.07965 -0.00008 0.00040 -0.00021 0.00010 2.07975 A24 2.16434 0.00001 -0.00045 0.00020 -0.00019 2.16414 A25 2.04328 -0.00007 -0.00016 -0.00015 -0.00026 2.04302 A26 2.16067 0.00011 -0.00020 0.00023 0.00000 2.16066 A27 2.07907 -0.00004 0.00033 -0.00011 0.00020 2.07927 A28 2.13762 0.00004 -0.00026 0.00018 -0.00004 2.13758 A29 2.04286 -0.00001 0.00009 -0.00004 0.00004 2.04290 A30 2.10250 -0.00003 0.00013 -0.00015 -0.00004 2.10247 A31 2.10128 -0.00002 0.00002 -0.00010 -0.00002 2.10125 A32 2.07804 0.00004 -0.00003 0.00015 0.00009 2.07813 A33 2.10387 -0.00002 0.00001 -0.00005 -0.00007 2.10380 A34 2.14623 0.00004 -0.00021 0.00021 0.00000 2.14623 A35 2.10624 -0.00005 -0.00006 -0.00006 -0.00013 2.10612 A36 2.03071 0.00002 0.00027 -0.00015 0.00013 2.03083 A37 2.10545 -0.00005 0.00002 -0.00010 -0.00008 2.10538 A38 2.14712 0.00002 -0.00028 0.00016 -0.00012 2.14701 A39 2.03058 0.00003 0.00025 -0.00007 0.00018 2.03076 D1 0.28944 0.00003 0.00166 -0.00094 0.00072 0.29016 D2 -1.81937 0.00000 0.00384 -0.00090 0.00282 -1.81655 D3 -1.55138 0.00001 -0.00100 0.00042 -0.00068 -1.55205 D4 2.62301 -0.00002 0.00118 0.00046 0.00143 2.62443 D5 -2.89586 0.00000 0.00292 -0.00127 0.00167 -2.89419 D6 2.46080 -0.00007 0.00430 -0.00662 -0.00236 2.45843 D7 -1.56905 -0.00005 0.00243 -0.00584 -0.00355 -1.57260 D8 0.11741 0.00012 0.00343 -0.00114 0.00239 0.11980 D9 2.37075 0.00015 0.00156 -0.00037 0.00119 2.37195 D10 1.46860 -0.00002 -0.00015 -0.00150 -0.00158 1.46702 D11 -2.56124 0.00001 -0.00202 -0.00073 -0.00278 -2.56402 D12 1.22960 -0.00009 0.00342 -0.00157 0.00198 1.23158 D13 0.00211 -0.00001 0.00109 0.00049 0.00159 0.00370 D14 3.13462 -0.00001 -0.00595 -0.00033 -0.00628 3.12834 D15 -3.13710 0.00006 0.00824 0.00078 0.00902 -3.12808 D16 -0.00459 0.00006 0.00120 -0.00003 0.00115 -0.00344 D17 1.36700 0.00010 0.00387 0.00161 0.00563 1.37263 D18 -1.77420 0.00008 0.00328 0.00139 0.00481 -1.76940 D19 1.66263 -0.00001 0.00283 0.00295 0.00567 1.66830 D20 -1.47857 -0.00002 0.00225 0.00273 0.00485 -1.47372 D21 0.02533 0.00004 0.00077 0.00014 0.00091 0.02623 D22 -3.11588 0.00002 0.00018 -0.00009 0.00009 -3.11579 D23 -3.11862 -0.00003 -0.00630 -0.00015 -0.00645 -3.12507 D24 0.02336 -0.00004 -0.00689 -0.00037 -0.00727 0.01609 D25 -1.65714 0.00002 -0.00009 -0.00130 -0.00129 -1.65843 D26 1.46366 -0.00002 -0.00407 -0.00183 -0.00579 1.45787 D27 -0.06397 -0.00003 -0.00466 -0.00096 -0.00565 -0.06962 D28 3.05683 -0.00007 -0.00864 -0.00149 -0.01015 3.04668 D29 3.08644 -0.00003 0.00218 -0.00017 0.00200 3.08844 D30 -0.07594 -0.00007 -0.00181 -0.00070 -0.00250 -0.07844 D31 -1.01011 0.00004 0.00620 0.00154 0.00767 -1.00245 D32 2.15180 0.00005 0.00769 0.00339 0.01101 2.16281 D33 0.09725 0.00004 0.00631 0.00082 0.00715 0.10440 D34 -3.02403 0.00005 0.00780 0.00267 0.01049 -3.01354 D35 -3.02244 0.00008 0.01049 0.00138 0.01188 -3.01056 D36 0.13947 0.00009 0.01198 0.00323 0.01523 0.15469 D37 -1.94179 -0.00008 0.00547 -0.00240 0.00304 -1.93874 D38 1.19543 -0.00008 0.00484 -0.00226 0.00256 1.19799 D39 -3.09716 0.00005 0.00623 0.00035 0.00658 -3.09057 D40 0.04006 0.00005 0.00561 0.00049 0.00610 0.04616 D41 0.02205 0.00001 0.00195 -0.00022 0.00174 0.02380 D42 -3.12391 0.00001 0.00133 -0.00008 0.00126 -3.12266 D43 -0.07600 -0.00001 -0.00483 -0.00027 -0.00513 -0.08113 D44 3.08699 -0.00002 -0.00319 -0.00016 -0.00336 3.08363 D45 3.04627 -0.00001 -0.00626 -0.00203 -0.00831 3.03796 D46 -0.07393 -0.00002 -0.00461 -0.00192 -0.00654 -0.08047 D47 -3.12509 0.00000 0.00121 -0.00111 0.00010 -3.12498 D48 0.02428 0.00005 0.00153 0.00071 0.00224 0.02652 D49 0.03722 0.00001 0.00274 0.00078 0.00351 0.04073 D50 -3.09660 0.00006 0.00306 0.00260 0.00565 -3.09095 D51 0.01433 -0.00003 0.00127 -0.00023 0.00104 0.01537 D52 -3.12766 -0.00001 0.00187 0.00000 0.00187 -3.12578 D53 3.13382 -0.00002 -0.00043 -0.00034 -0.00079 3.13303 D54 -0.00817 0.00000 0.00017 -0.00011 0.00005 -0.00812 Item Value Threshold Converged? Maximum Force 0.001238 0.000450 NO RMS Force 0.000153 0.000300 YES Maximum Displacement 0.033773 0.001800 NO RMS Displacement 0.007484 0.001200 NO Predicted change in Energy=-7.709495D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.952263 0.525933 -0.916745 2 8 0 -3.203998 0.928256 -0.263468 3 8 0 -1.838601 -0.844403 -1.423902 4 6 0 -0.305136 -0.439890 1.823962 5 6 0 0.243226 0.754705 1.489305 6 6 0 1.391260 0.862033 0.589541 7 6 0 2.002739 -0.421718 0.117607 8 6 0 1.318843 -1.659518 0.487687 9 6 0 0.236613 -1.676654 1.298162 10 1 0 -1.166043 -0.479072 2.485896 11 1 0 -0.175294 1.680194 1.877239 12 1 0 1.730959 -2.587141 0.099036 13 1 0 -0.238396 -2.616062 1.564549 14 6 0 1.818935 2.088109 0.209943 15 1 0 2.633609 2.238491 -0.490217 16 1 0 1.346405 2.984925 0.599745 17 6 0 3.148815 -0.491047 -0.597328 18 1 0 3.538376 -1.449666 -0.926492 19 1 0 3.731447 0.383542 -0.866318 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.468154 0.000000 3 O 1.465587 2.520563 0.000000 4 C 3.340256 3.825256 3.614383 0.000000 5 C 3.265208 3.871135 3.921470 1.356375 0.000000 6 C 3.682527 4.674228 4.171077 2.469120 1.462558 7 C 4.196422 5.392379 4.160626 2.870237 2.522184 8 C 4.177171 5.264685 3.779953 2.431138 2.826422 9 C 3.814233 4.589341 3.522611 1.448980 2.438869 10 H 3.634025 3.700383 3.984008 1.086671 2.121659 11 H 3.506606 3.784321 4.476351 2.124724 1.087282 12 H 4.928403 6.069862 4.254202 3.425163 3.913327 13 H 4.355030 4.969772 3.824954 2.192596 3.405832 14 C 4.234590 5.176797 4.964539 3.675256 2.428496 15 H 4.913756 5.987135 5.511503 4.600584 3.440067 16 H 4.384928 5.067661 5.376167 3.994453 2.642386 17 C 5.211264 6.517984 5.067781 4.218417 3.787926 18 H 5.835254 7.180092 5.433751 4.832931 4.642557 19 H 5.685716 6.982874 5.730985 4.920330 4.225448 6 7 8 9 10 6 C 0.000000 7 C 1.498214 0.000000 8 C 2.524646 1.461787 0.000000 9 C 2.877548 2.467341 1.352178 0.000000 10 H 3.454638 3.956420 3.400140 2.193709 0.000000 11 H 2.186697 3.501167 3.913691 3.431242 2.452443 12 H 3.500399 2.182490 1.086910 2.121311 4.305075 13 H 3.962772 3.454196 2.121226 1.085856 2.505222 14 C 1.352872 2.518242 3.791034 4.226275 4.547579 15 H 2.145681 2.800743 4.228402 4.926687 5.538931 16 H 2.123391 3.502635 4.645877 4.842493 4.676456 17 C 2.515648 1.352564 2.427216 3.671439 5.303246 18 H 3.500345 2.122499 2.640126 3.987762 5.892198 19 H 2.797312 2.145923 3.439198 4.598178 5.997237 11 12 13 14 15 11 H 0.000000 12 H 5.000596 0.000000 13 H 4.308082 2.454979 0.000000 14 C 2.631201 4.677393 5.310065 0.000000 15 H 3.715708 4.944565 6.003096 1.084681 0.000000 16 H 2.376948 5.607719 5.900297 1.086052 1.844472 17 C 4.678405 2.624661 4.545613 3.012029 2.779800 18 H 5.607876 2.369032 4.672234 4.094363 3.822491 19 H 4.946821 3.709288 5.537724 2.778775 2.188044 16 17 18 19 16 H 0.000000 17 C 4.094393 0.000000 18 H 5.176846 1.085843 0.000000 19 H 3.821644 1.084768 1.844329 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 16 0 2.137331 -0.353651 -0.584182 2 8 0 3.280230 -0.497348 0.326098 3 8 0 1.974344 0.911548 -1.305745 4 6 0 -0.088352 0.733187 1.656896 5 6 0 -0.432812 -0.557054 1.419459 6 6 0 -1.373549 -0.932412 0.364377 7 6 0 -2.019909 0.186087 -0.394453 8 6 0 -1.554394 1.541421 -0.106031 9 6 0 -0.651488 1.807779 0.864639 10 1 0 0.623935 0.972419 2.441923 11 1 0 0.002439 -1.360163 2.009167 12 1 0 -1.983486 2.347384 -0.695672 13 1 0 -0.338461 2.828646 1.061941 14 6 0 -1.588367 -2.243385 0.108515 15 1 0 -2.236411 -2.590703 -0.688945 16 1 0 -1.103809 -3.010895 0.704873 17 6 0 -3.012344 0.008633 -1.296125 18 1 0 -3.433893 0.855799 -1.828725 19 1 0 -3.436921 -0.963202 -1.524141 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4349617 0.6241557 0.5834242 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 654.4894365806 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= 4.90D-04 NBF= 185 NBsUse= 185 1.00D-06 EigRej= -1.00D+00 NBFU= 185 Initial guess from the checkpoint file: "H:\Trans_states_complab\tut_ex3_xyl_chel\extra_endo_reactants_B3LYPmin.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.001713 -0.000446 0.000297 Ang= -0.21 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) = -858.197544280 A.U. after 12 cycles NFock= 12 Conv=0.63D-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 16 -0.000795128 0.001296027 0.000224072 2 8 0.000488249 -0.000269402 -0.000100914 3 8 0.000109913 -0.000951697 -0.000168704 4 6 -0.000025690 -0.000028935 -0.000121361 5 6 -0.000214947 0.000016037 -0.000249740 6 6 0.000152542 -0.000217473 0.000129253 7 6 0.000110912 0.000078820 0.000116003 8 6 0.000029983 -0.000003152 -0.000010938 9 6 -0.000009978 -0.000015556 0.000077051 10 1 0.000053241 0.000029508 0.000060440 11 1 0.000192499 0.000025603 0.000136774 12 1 -0.000011532 -0.000007461 0.000003274 13 1 -0.000024376 -0.000001339 -0.000064824 14 6 -0.000095684 0.000048354 -0.000079582 15 1 0.000034989 -0.000024057 0.000001568 16 1 -0.000039168 -0.000002118 -0.000008237 17 6 0.000074276 0.000020130 0.000033323 18 1 -0.000030313 -0.000022965 -0.000011242 19 1 0.000000211 0.000029676 0.000033783 ------------------------------------------------------------------- Cartesian Forces: Max 0.001296027 RMS 0.000264303 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000956250 RMS 0.000112759 Search for a local minimum. Step number 19 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 15 16 17 18 19 DE= -1.38D-05 DEPred=-7.71D-06 R= 1.80D+00 TightC=F SS= 1.41D+00 RLast= 4.71D-02 DXNew= 2.0533D+00 1.4143D-01 Trust test= 1.80D+00 RLast= 4.71D-02 DXMaxT set to 1.22D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00089 0.00204 0.00359 0.01375 0.01557 Eigenvalues --- 0.01706 0.01814 0.01868 0.02097 0.02417 Eigenvalues --- 0.02645 0.02832 0.02837 0.02855 0.02942 Eigenvalues --- 0.03685 0.05045 0.05625 0.08062 0.09642 Eigenvalues --- 0.13082 0.14841 0.15956 0.15997 0.15999 Eigenvalues --- 0.16005 0.16049 0.16142 0.16780 0.18466 Eigenvalues --- 0.20976 0.22439 0.27508 0.29907 0.33645 Eigenvalues --- 0.34736 0.34794 0.34835 0.34944 0.35315 Eigenvalues --- 0.35977 0.35994 0.36075 0.36482 0.39074 Eigenvalues --- 0.48345 0.53474 0.56420 0.56655 0.81245 Eigenvalues --- 1.10696 En-DIIS/RFO-DIIS IScMMF= 0 using points: 19 18 17 16 15 RFO step: Lambda=-3.07322911D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.37296 -1.14388 -0.51863 0.39981 -0.11026 Iteration 1 RMS(Cart)= 0.01758802 RMS(Int)= 0.00009338 Iteration 2 RMS(Cart)= 0.00011910 RMS(Int)= 0.00002531 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002531 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77441 -0.00046 -0.00253 0.00018 -0.00237 2.77204 R2 2.76956 0.00096 0.00007 0.00064 0.00072 2.77028 R3 6.31217 0.00008 -0.00817 -0.00449 -0.01267 6.29950 R4 6.17035 0.00006 0.01016 0.00236 0.01254 6.18289 R5 6.95897 0.00021 0.02184 0.01158 0.03337 6.99233 R6 7.22869 -0.00008 -0.00366 -0.00529 -0.00893 7.21976 R7 7.31538 -0.00008 0.01091 0.00154 0.01247 7.32785 R8 2.56318 -0.00001 -0.00012 0.00013 -0.00002 2.56316 R9 2.73817 0.00002 0.00022 -0.00003 0.00021 2.73839 R10 2.05351 -0.00001 0.00000 -0.00001 0.00000 2.05351 R11 2.76383 -0.00011 0.00048 -0.00034 0.00013 2.76397 R12 2.05467 0.00000 -0.00005 0.00001 -0.00004 2.05463 R13 2.83121 -0.00009 -0.00029 -0.00040 -0.00071 2.83051 R14 2.55656 0.00001 0.00006 0.00001 0.00007 2.55663 R15 2.76238 0.00001 -0.00012 -0.00002 -0.00011 2.76227 R16 2.55598 0.00001 -0.00001 0.00002 0.00001 2.55599 R17 2.55525 0.00003 -0.00019 0.00017 0.00004 2.55528 R18 2.05396 0.00000 0.00000 0.00000 0.00001 2.05397 R19 2.05197 0.00000 -0.00006 -0.00002 -0.00008 2.05189 R20 2.04975 0.00002 0.00005 0.00008 0.00012 2.04988 R21 2.05234 0.00001 0.00009 0.00006 0.00014 2.05248 R22 2.05195 0.00001 0.00003 0.00007 0.00010 2.05205 R23 2.04991 0.00002 0.00010 0.00004 0.00014 2.05005 A1 2.06726 -0.00007 0.00001 -0.00070 -0.00070 2.06656 A2 2.17376 0.00004 -0.00027 -0.00095 -0.00124 2.17252 A3 1.54613 -0.00014 -0.00589 -0.00295 -0.00885 1.53728 A4 1.84248 -0.00013 -0.00487 -0.00247 -0.00736 1.83512 A5 1.72791 -0.00010 -0.00288 -0.00160 -0.00450 1.72341 A6 0.71217 -0.00004 -0.00140 -0.00079 -0.00223 0.70994 A7 1.70462 0.00008 -0.00065 0.00154 0.00087 1.70549 A8 1.69065 -0.00004 -0.01240 -0.00444 -0.01686 1.67379 A9 1.97207 0.00002 -0.00035 0.00170 0.00135 1.97342 A10 1.31287 0.00001 -0.01167 -0.00473 -0.01640 1.29647 A11 2.10720 0.00001 -0.00003 0.00008 0.00004 2.10724 A12 2.09710 -0.00003 -0.00056 -0.00036 -0.00089 2.09621 A13 2.07884 0.00002 0.00049 0.00027 0.00077 2.07961 A14 1.63457 -0.00001 -0.00471 -0.00205 -0.00674 1.62783 A15 2.00111 0.00004 0.00376 0.00402 0.00778 2.00889 A16 1.34961 0.00007 -0.00412 -0.00177 -0.00587 1.34375 A17 2.13384 -0.00003 -0.00046 -0.00019 -0.00067 2.13317 A18 2.10136 0.00008 0.00032 0.00002 0.00033 2.10169 A19 2.04787 -0.00004 0.00001 0.00015 0.00018 2.04805 A20 1.73505 0.00013 0.00402 0.00406 0.00802 1.74308 A21 1.82861 -0.00007 -0.00529 -0.00207 -0.00733 1.82128 A22 2.03899 0.00008 0.00013 -0.00014 -0.00003 2.03896 A23 2.07975 -0.00005 -0.00020 0.00052 0.00027 2.08002 A24 2.16414 -0.00004 -0.00006 -0.00040 -0.00041 2.16374 A25 2.04302 -0.00002 -0.00059 0.00019 -0.00049 2.04253 A26 2.16066 -0.00003 0.00044 -0.00078 -0.00030 2.16037 A27 2.07927 0.00006 0.00007 0.00058 0.00070 2.07996 A28 2.13758 -0.00002 0.00012 -0.00045 -0.00035 2.13723 A29 2.04290 0.00002 0.00000 0.00030 0.00030 2.04320 A30 2.10247 0.00000 -0.00018 0.00013 -0.00005 2.10242 A31 2.10125 -0.00001 -0.00004 -0.00002 -0.00008 2.10118 A32 2.07813 0.00003 0.00022 0.00006 0.00029 2.07842 A33 2.10380 -0.00001 -0.00019 -0.00003 -0.00021 2.10359 A34 2.14623 -0.00002 0.00027 -0.00061 -0.00034 2.14589 A35 2.10612 -0.00001 -0.00031 0.00016 -0.00015 2.10597 A36 2.03083 0.00003 0.00004 0.00044 0.00048 2.03131 A37 2.10538 -0.00002 -0.00025 0.00010 -0.00015 2.10522 A38 2.14701 -0.00003 0.00007 -0.00056 -0.00049 2.14652 A39 2.03076 0.00004 0.00017 0.00046 0.00063 2.03139 D1 0.29016 0.00003 0.00230 0.00113 0.00352 0.29368 D2 -1.81655 0.00000 0.00477 0.00152 0.00631 -1.81024 D3 -1.55205 0.00001 -0.00079 -0.00019 -0.00093 -1.55298 D4 2.62443 -0.00002 0.00169 0.00021 0.00186 2.62629 D5 -2.89419 -0.00001 0.00311 0.00136 0.00443 -2.88976 D6 2.45843 -0.00008 -0.00016 -0.00367 -0.00387 2.45456 D7 -1.57260 -0.00009 -0.00060 -0.00308 -0.00369 -1.57629 D8 0.11980 0.00010 0.00327 0.00000 0.00323 0.12302 D9 2.37195 0.00010 0.00284 0.00060 0.00341 2.37536 D10 1.46702 -0.00001 -0.00315 -0.00305 -0.00628 1.46074 D11 -2.56402 -0.00001 -0.00359 -0.00245 -0.00610 -2.57011 D12 1.23158 -0.00005 0.00426 0.00065 0.00496 1.23654 D13 0.00370 -0.00002 0.00175 0.00033 0.00206 0.00577 D14 3.12834 0.00008 -0.00636 -0.00067 -0.00703 3.12131 D15 -3.12808 -0.00007 0.00890 0.00070 0.00958 -3.11849 D16 -0.00344 0.00003 0.00080 -0.00030 0.00049 -0.00296 D17 1.37263 0.00007 0.00953 0.00558 0.01511 1.38774 D18 -1.76940 0.00005 0.00840 0.00501 0.01341 -1.75598 D19 1.66830 0.00004 0.00875 0.00606 0.01482 1.68313 D20 -1.47372 0.00002 0.00761 0.00550 0.01313 -1.46060 D21 0.02623 0.00003 0.00179 0.00172 0.00351 0.02974 D22 -3.11579 0.00001 0.00066 0.00116 0.00181 -3.11398 D23 -3.12507 0.00008 -0.00530 0.00136 -0.00395 -3.12902 D24 0.01609 0.00006 -0.00644 0.00079 -0.00565 0.01044 D25 -1.65843 -0.00003 -0.00340 -0.00337 -0.00678 -1.66521 D26 1.45787 -0.00003 -0.00883 -0.00432 -0.01315 1.44472 D27 -0.06962 -0.00003 -0.00822 -0.00428 -0.01248 -0.08210 D28 3.04668 -0.00002 -0.01364 -0.00522 -0.01885 3.02783 D29 3.08844 -0.00012 -0.00034 -0.00332 -0.00366 3.08479 D30 -0.07844 -0.00012 -0.00577 -0.00426 -0.01003 -0.08847 D31 -1.00245 0.00005 0.01308 0.00758 0.02069 -0.98176 D32 2.16281 0.00004 0.01700 0.00793 0.02495 2.18776 D33 0.10440 0.00005 0.01102 0.00616 0.01717 0.12156 D34 -3.01354 0.00004 0.01493 0.00651 0.02143 -2.99211 D35 -3.01056 0.00005 0.01673 0.00714 0.02386 -2.98670 D36 0.15469 0.00004 0.02064 0.00749 0.02812 0.18282 D37 -1.93874 -0.00008 0.00105 -0.00197 -0.00091 -1.93965 D38 1.19799 -0.00008 0.00032 -0.00242 -0.00208 1.19591 D39 -3.09057 0.00002 0.00776 0.00249 0.01024 -3.08033 D40 0.04616 0.00001 0.00704 0.00203 0.00907 0.05523 D41 0.02380 0.00002 0.00192 0.00148 0.00339 0.02719 D42 -3.12266 0.00002 0.00120 0.00102 0.00222 -3.12044 D43 -0.08113 -0.00003 -0.00820 -0.00449 -0.01268 -0.09381 D44 3.08363 -0.00002 -0.00519 -0.00308 -0.00826 3.07537 D45 3.03796 -0.00003 -0.01192 -0.00484 -0.01675 3.02121 D46 -0.08047 -0.00001 -0.00891 -0.00343 -0.01233 -0.09280 D47 -3.12498 0.00002 0.00117 0.00145 0.00261 -3.12237 D48 0.02652 0.00003 0.00327 0.00112 0.00438 0.03091 D49 0.04073 0.00002 0.00517 0.00181 0.00698 0.04771 D50 -3.09095 0.00002 0.00726 0.00148 0.00875 -3.08220 D51 0.01537 0.00000 0.00173 0.00052 0.00225 0.01762 D52 -3.12578 0.00002 0.00288 0.00109 0.00397 -3.12181 D53 3.13303 -0.00002 -0.00138 -0.00094 -0.00231 3.13072 D54 -0.00812 0.00000 -0.00023 -0.00037 -0.00059 -0.00871 Item Value Threshold Converged? Maximum Force 0.000956 0.000450 NO RMS Force 0.000113 0.000300 YES Maximum Displacement 0.075561 0.001800 NO RMS Displacement 0.017593 0.001200 NO Predicted change in Energy=-1.109240D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.975196 0.528504 -0.901647 2 8 0 -3.219447 0.931751 -0.237548 3 8 0 -1.864240 -0.845808 -1.399659 4 6 0 -0.303822 -0.440188 1.815100 5 6 0 0.249035 0.754210 1.487246 6 6 0 1.396227 0.861517 0.586294 7 6 0 2.011037 -0.421908 0.119014 8 6 0 1.318545 -1.658765 0.475797 9 6 0 0.233544 -1.676124 1.282586 10 1 0 -1.169355 -0.478461 2.471024 11 1 0 -0.169930 1.679645 1.874775 12 1 0 1.728634 -2.585914 0.083877 13 1 0 -0.245829 -2.615196 1.542080 14 6 0 1.815657 2.086998 0.195604 15 1 0 2.623204 2.236012 -0.513155 16 1 0 1.342575 2.984237 0.583970 17 6 0 3.169380 -0.491700 -0.575838 18 1 0 3.560043 -1.449937 -0.904984 19 1 0 3.761431 0.382148 -0.826333 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.466901 0.000000 3 O 1.465967 2.519286 0.000000 4 C 3.333552 3.820530 3.596402 0.000000 5 C 3.271843 3.877732 3.919210 1.356365 0.000000 6 C 3.700184 4.689147 4.182059 2.468718 1.462628 7 C 4.223161 5.414563 4.183758 2.869777 2.521897 8 C 4.186911 5.273804 3.782639 2.431201 2.826540 9 C 3.809171 4.586389 3.504933 1.449093 2.438985 10 H 3.610854 3.678034 3.949683 1.086668 2.121114 11 H 3.506085 3.784285 4.468838 2.124896 1.087263 12 H 4.938543 6.079538 4.258826 3.425223 3.913449 13 H 4.341124 4.958862 3.795236 2.192844 3.405994 14 C 4.243045 5.184062 4.968688 3.674457 2.428780 15 H 4.920548 5.992798 5.515492 4.598946 3.440062 16 H 4.386946 5.069482 5.374727 3.994121 2.642870 17 C 5.254866 6.554217 5.112866 4.216915 3.786426 18 H 5.878189 7.216605 5.480193 4.831967 4.641530 19 H 5.738988 7.027190 5.786601 4.917285 4.222323 6 7 8 9 10 6 C 0.000000 7 C 1.497839 0.000000 8 C 2.523899 1.461731 0.000000 9 C 2.876852 2.467072 1.352197 0.000000 10 H 3.453977 3.956014 3.400543 2.194290 0.000000 11 H 2.186862 3.500834 3.913780 3.431423 2.451894 12 H 3.499671 2.182638 1.086913 2.121301 4.305598 13 H 3.961996 3.453850 2.121081 1.085814 2.506287 14 C 1.352910 2.517667 3.788980 4.224417 4.546363 15 H 2.145577 2.799808 4.224861 4.923411 5.536894 16 H 2.123400 3.502121 4.644325 4.841176 4.675580 17 C 2.515117 1.352570 2.427667 3.670931 5.301713 18 H 3.499832 2.122459 2.640924 3.987759 5.891384 19 H 2.796337 2.145709 3.439268 4.596740 5.993819 11 12 13 14 15 11 H 0.000000 12 H 5.000685 0.000000 13 H 4.308376 2.454734 0.000000 14 C 2.632130 4.675057 5.307858 0.000000 15 H 3.716632 4.940412 5.999131 1.084747 0.000000 16 H 2.378195 5.605865 5.898700 1.086128 1.844867 17 C 4.676668 2.626158 4.545159 3.012867 2.782561 18 H 5.606606 2.371149 4.672325 4.094396 3.823273 19 H 4.943186 3.710813 5.536388 2.781529 2.197829 16 17 18 19 16 H 0.000000 17 C 4.094448 0.000000 18 H 5.176490 1.085897 0.000000 19 H 3.822393 1.084842 1.844797 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 16 0 2.148715 -0.351020 -0.586809 2 8 0 3.287951 -0.503368 0.324635 3 8 0 1.983615 0.924900 -1.289540 4 6 0 -0.080820 0.719779 1.648171 5 6 0 -0.434335 -0.567799 1.409641 6 6 0 -1.381240 -0.934316 0.356875 7 6 0 -2.034786 0.190292 -0.385860 8 6 0 -1.554533 1.541423 -0.102204 9 6 0 -0.641765 1.799707 0.861426 10 1 0 0.642476 0.951370 2.425381 11 1 0 0.003943 -1.375640 1.990541 12 1 0 -1.983522 2.351563 -0.686173 13 1 0 -0.320432 2.818082 1.058022 14 6 0 -1.589611 -2.242840 0.083538 15 1 0 -2.234816 -2.582340 -0.719659 16 1 0 -1.101589 -3.015784 0.670110 17 6 0 -3.048839 0.022014 -1.264964 18 1 0 -3.473527 0.873029 -1.788974 19 1 0 -3.488930 -0.945779 -1.480791 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4472156 0.6209668 0.5786878 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 654.1769805631 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= 4.94D-04 NBF= 185 NBsUse= 185 1.00D-06 EigRej= -1.00D+00 NBFU= 185 Initial guess from the checkpoint file: "H:\Trans_states_complab\tut_ex3_xyl_chel\extra_endo_reactants_B3LYPmin.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 -0.003598 -0.001028 0.000481 Ang= -0.43 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) = -858.197563812 A.U. after 13 cycles NFock= 13 Conv=0.48D-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 16 0.000425270 0.000296173 -0.000529240 2 8 -0.000714846 0.000252460 0.000589724 3 8 0.000135018 -0.000495559 -0.000129009 4 6 -0.000234876 0.000030045 -0.000352838 5 6 -0.000194494 0.000039617 -0.000451622 6 6 -0.000009659 -0.000144868 0.000057669 7 6 0.000118736 0.000055979 0.000203037 8 6 0.000082564 -0.000069687 -0.000009056 9 6 0.000027899 0.000052191 0.000191379 10 1 0.000184771 -0.000097402 0.000254397 11 1 0.000254226 0.000026802 0.000250929 12 1 -0.000002432 -0.000013124 0.000002960 13 1 -0.000083485 0.000005720 -0.000079208 14 6 -0.000016727 0.000029596 -0.000033432 15 1 0.000033843 -0.000063748 0.000023563 16 1 -0.000018124 -0.000014615 -0.000050580 17 6 0.000055501 0.000074215 0.000032039 18 1 -0.000004431 0.000011732 -0.000007750 19 1 -0.000038755 0.000024473 0.000037038 ------------------------------------------------------------------- Cartesian Forces: Max 0.000714846 RMS 0.000212952 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000890913 RMS 0.000123490 Search for a local minimum. Step number 20 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 15 16 17 18 19 20 DE= -1.95D-05 DEPred=-1.11D-05 R= 1.76D+00 TightC=F SS= 1.41D+00 RLast= 9.46D-02 DXNew= 2.0533D+00 2.8375D-01 Trust test= 1.76D+00 RLast= 9.46D-02 DXMaxT set to 1.22D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00076 0.00169 0.00258 0.01368 0.01576 Eigenvalues --- 0.01715 0.01797 0.01814 0.02095 0.02387 Eigenvalues --- 0.02581 0.02818 0.02836 0.02851 0.02896 Eigenvalues --- 0.03585 0.04937 0.05657 0.08114 0.09751 Eigenvalues --- 0.13075 0.14735 0.15884 0.15994 0.15999 Eigenvalues --- 0.16004 0.16025 0.16262 0.16631 0.18503 Eigenvalues --- 0.20990 0.22407 0.27687 0.30157 0.33733 Eigenvalues --- 0.34735 0.34795 0.34835 0.34944 0.35306 Eigenvalues --- 0.35978 0.35994 0.36077 0.36485 0.39181 Eigenvalues --- 0.48318 0.53634 0.56420 0.56653 0.87676 Eigenvalues --- 1.21854 En-DIIS/RFO-DIIS IScMMF= 0 using points: 20 19 18 17 16 RFO step: Lambda=-3.16376924D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.94732 -3.39637 0.35469 1.40822 -0.31386 Iteration 1 RMS(Cart)= 0.02261734 RMS(Int)= 0.00018203 Iteration 2 RMS(Cart)= 0.00019460 RMS(Int)= 0.00004178 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00004178 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77204 0.00089 -0.00124 -0.00053 -0.00176 2.77028 R2 2.77028 0.00052 0.00197 -0.00107 0.00090 2.77118 R3 6.29950 0.00007 -0.00542 -0.00176 -0.00714 6.29236 R4 6.18289 0.00004 0.01840 -0.00262 0.01581 6.19869 R5 6.99233 0.00009 0.03834 0.00742 0.04573 7.03806 R6 7.21976 -0.00003 -0.01436 -0.01429 -0.02864 7.19111 R7 7.32785 0.00001 0.00912 -0.01183 -0.00272 7.32513 R8 2.56316 0.00005 0.00008 -0.00006 -0.00001 2.56315 R9 2.73839 -0.00001 0.00016 -0.00005 0.00014 2.73853 R10 2.05351 0.00001 0.00000 0.00002 0.00002 2.05352 R11 2.76397 -0.00013 -0.00040 0.00044 -0.00001 2.76396 R12 2.05463 0.00001 0.00001 0.00002 0.00002 2.05465 R13 2.83051 -0.00017 -0.00110 0.00018 -0.00095 2.82956 R14 2.55663 -0.00003 0.00006 -0.00005 0.00001 2.55664 R15 2.76227 0.00004 0.00003 -0.00015 -0.00010 2.76217 R16 2.55599 -0.00003 0.00002 -0.00004 -0.00003 2.55596 R17 2.55528 0.00010 0.00033 -0.00022 0.00017 2.55545 R18 2.05397 0.00001 0.00005 -0.00005 0.00000 2.05397 R19 2.05189 0.00001 -0.00006 0.00002 -0.00005 2.05185 R20 2.04988 0.00000 0.00013 -0.00006 0.00008 2.04995 R21 2.05248 -0.00002 0.00014 -0.00009 0.00004 2.05253 R22 2.05205 -0.00001 0.00013 -0.00006 0.00006 2.05211 R23 2.05005 -0.00001 0.00008 -0.00002 0.00007 2.05012 A1 2.06656 0.00012 -0.00099 0.00116 -0.00006 2.06650 A2 2.17252 -0.00025 -0.00497 -0.00360 -0.00865 2.16387 A3 1.53728 -0.00008 -0.00759 -0.00245 -0.01008 1.52720 A4 1.83512 -0.00008 -0.00693 -0.00297 -0.00996 1.82516 A5 1.72341 -0.00008 -0.00468 -0.00361 -0.00837 1.71504 A6 0.70994 -0.00003 -0.00295 -0.00055 -0.00352 0.70642 A7 1.70549 0.00004 0.00099 0.00402 0.00502 1.71050 A8 1.67379 0.00012 -0.01222 -0.00331 -0.01552 1.65827 A9 1.97342 0.00016 0.00138 0.00421 0.00559 1.97901 A10 1.29647 -0.00002 -0.01282 -0.00436 -0.01717 1.27930 A11 2.10724 -0.00002 -0.00002 0.00010 0.00003 2.10726 A12 2.09621 0.00006 -0.00060 0.00028 -0.00036 2.09585 A13 2.07961 -0.00003 0.00056 -0.00037 0.00030 2.07991 A14 1.62783 0.00011 -0.00357 -0.00325 -0.00683 1.62100 A15 2.00889 0.00019 0.00901 0.00547 0.01447 2.02336 A16 1.34375 0.00001 -0.00241 -0.00267 -0.00506 1.33869 A17 2.13317 -0.00002 -0.00051 -0.00046 -0.00097 2.13219 A18 2.10169 0.00005 0.00022 0.00039 0.00064 2.10233 A19 2.04805 -0.00002 0.00015 0.00010 0.00026 2.04831 A20 1.74308 0.00009 0.00903 0.00533 0.01431 1.75739 A21 1.82128 0.00001 -0.00675 -0.00177 -0.00848 1.81280 A22 2.03896 0.00009 -0.00026 0.00015 -0.00013 2.03883 A23 2.08002 0.00002 0.00066 0.00034 0.00097 2.08099 A24 2.16374 -0.00010 -0.00055 -0.00047 -0.00096 2.16278 A25 2.04253 0.00002 -0.00016 -0.00021 -0.00047 2.04206 A26 2.16037 -0.00022 -0.00119 0.00017 -0.00097 2.15940 A27 2.07996 0.00020 0.00126 0.00002 0.00133 2.08130 A28 2.13723 -0.00009 -0.00080 -0.00007 -0.00089 2.13635 A29 2.04320 0.00005 0.00063 -0.00010 0.00054 2.04374 A30 2.10242 0.00003 0.00006 0.00017 0.00024 2.10266 A31 2.10118 0.00002 -0.00008 0.00021 0.00011 2.10129 A32 2.07842 -0.00003 0.00032 -0.00038 -0.00005 2.07837 A33 2.10359 0.00000 -0.00025 0.00017 -0.00007 2.10352 A34 2.14589 -0.00009 -0.00101 0.00010 -0.00090 2.14499 A35 2.10597 0.00006 0.00015 0.00011 0.00026 2.10623 A36 2.03131 0.00004 0.00085 -0.00022 0.00063 2.03194 A37 2.10522 0.00005 0.00001 0.00028 0.00029 2.10552 A38 2.14652 -0.00008 -0.00103 -0.00001 -0.00104 2.14547 A39 2.03139 0.00004 0.00101 -0.00028 0.00073 2.03212 D1 0.29368 0.00001 0.00194 -0.00171 0.00019 0.29387 D2 -1.81024 0.00001 0.00364 -0.00141 0.00228 -1.80796 D3 -1.55298 0.00002 -0.00103 0.00079 -0.00022 -1.55320 D4 2.62629 0.00003 0.00067 0.00109 0.00187 2.62816 D5 -2.88976 -0.00004 0.00285 -0.00266 0.00021 -2.88954 D6 2.45456 -0.00007 -0.01059 -0.00895 -0.01948 2.43508 D7 -1.57629 -0.00013 -0.00988 -0.00774 -0.01753 -1.59381 D8 0.12302 0.00006 0.00060 -0.00361 -0.00314 0.11988 D9 2.37536 -0.00001 0.00131 -0.00240 -0.00118 2.37418 D10 1.46074 0.00002 -0.00701 -0.00332 -0.01042 1.45032 D11 -2.57011 -0.00005 -0.00630 -0.00210 -0.00846 -2.57858 D12 1.23654 0.00004 0.00286 -0.00196 0.00096 1.23751 D13 0.00577 -0.00002 0.00159 -0.00043 0.00117 0.00693 D14 3.12131 0.00017 -0.00294 0.00080 -0.00213 3.11917 D15 -3.11849 -0.00018 0.00383 -0.00072 0.00311 -3.11539 D16 -0.00296 0.00001 -0.00070 0.00051 -0.00019 -0.00315 D17 1.38774 0.00003 0.01616 0.00382 0.01997 1.40770 D18 -1.75598 0.00000 0.01426 0.00358 0.01782 -1.73816 D19 1.68313 0.00013 0.01705 0.00545 0.02252 1.70565 D20 -1.46060 0.00010 0.01515 0.00521 0.02038 -1.44022 D21 0.02974 0.00002 0.00484 0.00195 0.00677 0.03652 D22 -3.11398 0.00000 0.00293 0.00171 0.00463 -3.10935 D23 -3.12902 0.00018 0.00259 0.00225 0.00484 -3.12418 D24 0.01044 0.00015 0.00069 0.00200 0.00270 0.01314 D25 -1.66521 -0.00011 -0.00724 -0.00366 -0.01087 -1.67609 D26 1.44472 -0.00005 -0.01125 -0.00317 -0.01441 1.43031 D27 -0.08210 -0.00002 -0.01328 -0.00200 -0.01527 -0.09737 D28 3.02783 0.00004 -0.01729 -0.00150 -0.01880 3.00903 D29 3.08479 -0.00021 -0.00889 -0.00320 -0.01207 3.07271 D30 -0.08847 -0.00015 -0.01290 -0.00270 -0.01561 -0.10407 D31 -0.98176 0.00004 0.02096 0.00422 0.02524 -0.95652 D32 2.18776 0.00003 0.02437 0.00487 0.02930 2.21706 D33 0.12156 0.00005 0.01843 0.00292 0.02134 0.14290 D34 -2.99211 0.00005 0.02184 0.00358 0.02540 -2.96671 D35 -2.98670 -0.00001 0.02263 0.00238 0.02501 -2.96168 D36 0.18282 -0.00001 0.02604 0.00304 0.02907 0.21189 D37 -1.93965 -0.00005 -0.00257 -0.00488 -0.00746 -1.94711 D38 1.19591 -0.00006 -0.00368 -0.00529 -0.00897 1.18694 D39 -3.08033 -0.00004 0.00778 -0.00010 0.00770 -3.07264 D40 0.05523 -0.00005 0.00667 -0.00050 0.00619 0.06141 D41 0.02719 0.00003 0.00347 0.00045 0.00392 0.03111 D42 -3.12044 0.00002 0.00237 0.00005 0.00241 -3.11803 D43 -0.09381 -0.00004 -0.01315 -0.00156 -0.01469 -0.10850 D44 3.07537 -0.00001 -0.00888 -0.00168 -0.01056 3.06481 D45 3.02121 -0.00005 -0.01643 -0.00219 -0.01860 3.00261 D46 -0.09280 -0.00001 -0.01217 -0.00231 -0.01446 -0.10727 D47 -3.12237 0.00001 0.00288 -0.00042 0.00246 -3.11991 D48 0.03091 0.00001 0.00421 0.00057 0.00478 0.03569 D49 0.04771 0.00001 0.00639 0.00025 0.00663 0.05434 D50 -3.08220 0.00001 0.00771 0.00124 0.00895 -3.07325 D51 0.01762 0.00001 0.00142 -0.00086 0.00055 0.01817 D52 -3.12181 0.00004 0.00335 -0.00061 0.00272 -3.11908 D53 3.13072 -0.00003 -0.00298 -0.00074 -0.00372 3.12700 D54 -0.00871 0.00000 -0.00105 -0.00050 -0.00154 -0.01025 Item Value Threshold Converged? Maximum Force 0.000891 0.000450 NO RMS Force 0.000123 0.000300 YES Maximum Displacement 0.092946 0.001800 NO RMS Displacement 0.022591 0.001200 NO Predicted change in Energy=-9.046799D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.008823 0.537743 -0.885632 2 8 0 -3.238964 0.932475 -0.192806 3 8 0 -1.897037 -0.838757 -1.378798 4 6 0 -0.303635 -0.441157 1.801647 5 6 0 0.253123 0.753155 1.480157 6 6 0 1.400238 0.860150 0.579076 7 6 0 2.021690 -0.422947 0.121391 8 6 0 1.320370 -1.658984 0.463247 9 6 0 0.230149 -1.676127 1.263122 10 1 0 -1.170736 -0.479549 2.455506 11 1 0 -0.163870 1.678419 1.870244 12 1 0 1.729857 -2.585674 0.069612 13 1 0 -0.254947 -2.614542 1.514120 14 6 0 1.811860 2.084278 0.176013 15 1 0 2.614543 2.230153 -0.538959 16 1 0 1.336435 2.982677 0.558865 17 6 0 3.195147 -0.492274 -0.547636 18 1 0 3.590468 -1.449652 -0.873819 19 1 0 3.795625 0.381631 -0.777148 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.465970 0.000000 3 O 1.466445 2.518850 0.000000 4 C 3.329772 3.805373 3.579420 0.000000 5 C 3.280207 3.876291 3.915481 1.356361 0.000000 6 C 3.724381 4.703534 4.194232 2.468048 1.462624 7 C 4.264042 5.441541 4.216621 2.868925 2.521367 8 C 4.210535 5.285224 3.797053 2.431421 2.826930 9 C 3.812002 4.578131 3.493688 1.449167 2.439065 10 H 3.591724 3.644851 3.918983 1.086678 2.120904 11 H 3.507114 3.777408 4.460529 2.125287 1.087274 12 H 4.964469 6.093884 4.278315 3.425491 3.913842 13 H 4.332643 4.939563 3.770789 2.192862 3.405975 14 C 4.256345 5.193602 4.971668 3.673667 2.429474 15 H 4.935579 6.005608 5.520679 4.596748 3.440154 16 H 4.388054 5.069774 5.367796 3.994618 2.644449 17 C 5.315682 6.599515 5.171192 4.214643 3.783986 18 H 5.941544 7.264947 5.544449 4.831068 4.640198 19 H 5.807560 7.080277 5.853010 4.912341 4.216963 6 7 8 9 10 6 C 0.000000 7 C 1.497336 0.000000 8 C 2.523060 1.461678 0.000000 9 C 2.875713 2.466502 1.352285 0.000000 10 H 3.453359 3.955108 3.400849 2.194552 0.000000 11 H 2.187033 3.500129 3.914188 3.431738 2.452170 12 H 3.498844 2.182942 1.086915 2.121525 4.306007 13 H 3.960736 3.453384 2.121096 1.085790 2.506605 14 C 1.352916 2.516583 3.786301 4.221879 4.545897 15 H 2.145098 2.797584 4.219560 4.918521 5.535128 16 H 2.123581 3.501318 4.642673 4.839865 4.676554 17 C 2.514007 1.352555 2.428557 3.670363 5.299053 18 H 3.499028 2.122647 2.642899 3.988678 5.890210 19 H 2.793958 2.145125 3.439415 4.594528 5.988023 11 12 13 14 15 11 H 0.000000 12 H 5.001097 0.000000 13 H 4.308669 2.454972 0.000000 14 C 2.634132 4.671884 5.304821 0.000000 15 H 3.718635 4.934087 5.993344 1.084787 0.000000 16 H 2.381536 5.603631 5.896936 1.086152 1.845283 17 C 4.673441 2.628763 4.545108 3.012602 2.783664 18 H 5.604442 2.375391 4.674018 4.093196 3.821718 19 H 4.936390 3.713394 5.534807 2.782597 2.206519 16 17 18 19 16 H 0.000000 17 C 4.093219 0.000000 18 H 5.174822 1.085931 0.000000 19 H 3.820731 1.084877 1.845272 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 16 0 2.168205 -0.352353 -0.589391 2 8 0 3.294874 -0.498425 0.337080 3 8 0 1.996131 0.928809 -1.281832 4 6 0 -0.072198 0.713203 1.631546 5 6 0 -0.433021 -0.573025 1.396733 6 6 0 -1.388331 -0.935062 0.350032 7 6 0 -2.055453 0.192451 -0.375005 8 6 0 -1.561127 1.540909 -0.103332 9 6 0 -0.634307 1.794984 0.848049 10 1 0 0.659214 0.941773 2.402041 11 1 0 0.007154 -1.382916 1.973351 12 1 0 -1.993493 2.352748 -0.682435 13 1 0 -0.303887 2.811594 1.038488 14 6 0 -1.589723 -2.241649 0.062537 15 1 0 -2.235916 -2.575015 -0.742489 16 1 0 -1.093982 -3.018401 0.637535 17 6 0 -3.095741 0.028428 -1.223711 18 1 0 -3.529231 0.880407 -1.738942 19 1 0 -3.549781 -0.937041 -1.420373 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4628760 0.6161105 0.5724055 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 653.6081693058 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= 4.99D-04 NBF= 185 NBsUse= 185 1.00D-06 EigRej= -1.00D+00 NBFU= 185 Initial guess from the checkpoint file: "H:\Trans_states_complab\tut_ex3_xyl_chel\extra_endo_reactants_B3LYPmin.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.001400 -0.001126 0.000086 Ang= -0.21 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) = -858.197590919 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 16 0.001406717 -0.000694716 -0.001053875 2 8 -0.001584174 0.000601372 0.001059286 3 8 0.000075023 0.000099292 -0.000050498 4 6 -0.000275564 0.000088292 -0.000362235 5 6 -0.000116983 0.000083364 -0.000454540 6 6 -0.000075750 -0.000043997 0.000048321 7 6 0.000127598 0.000005172 0.000213408 8 6 0.000063102 -0.000073694 -0.000038567 9 6 0.000047125 0.000061517 0.000203828 10 1 0.000187592 -0.000152464 0.000255792 11 1 0.000205640 0.000007825 0.000236535 12 1 0.000002103 -0.000022782 0.000006136 13 1 -0.000087276 0.000001251 -0.000061168 14 6 0.000025588 -0.000018721 -0.000022589 15 1 0.000021413 -0.000067276 0.000019010 16 1 -0.000005244 -0.000005944 -0.000045654 17 6 0.000028563 0.000089321 0.000049731 18 1 0.000002203 0.000021882 -0.000015712 19 1 -0.000047677 0.000020307 0.000012791 ------------------------------------------------------------------- Cartesian Forces: Max 0.001584174 RMS 0.000384205 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001820366 RMS 0.000192801 Search for a local minimum. Step number 21 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 15 16 17 18 19 20 21 DE= -2.71D-05 DEPred=-9.05D-07 R= 3.00D+01 TightC=F SS= 1.41D+00 RLast= 1.19D-01 DXNew= 2.0533D+00 3.5580D-01 Trust test= 3.00D+01 RLast= 1.19D-01 DXMaxT set to 1.22D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 0 Eigenvalues --- 0.00076 0.00102 0.00241 0.01298 0.01423 Eigenvalues --- 0.01709 0.01798 0.01805 0.02066 0.02175 Eigenvalues --- 0.02450 0.02797 0.02835 0.02839 0.02893 Eigenvalues --- 0.03376 0.04707 0.05600 0.08126 0.09830 Eigenvalues --- 0.13221 0.14597 0.15803 0.15989 0.15999 Eigenvalues --- 0.16004 0.16005 0.16138 0.16725 0.18521 Eigenvalues --- 0.20970 0.22456 0.27637 0.29958 0.33572 Eigenvalues --- 0.34735 0.34794 0.34835 0.34945 0.35306 Eigenvalues --- 0.35976 0.35994 0.36077 0.36486 0.39016 Eigenvalues --- 0.48247 0.53517 0.56421 0.56642 0.81163 Eigenvalues --- 1.51195 En-DIIS/RFO-DIIS IScMMF= 0 using points: 21 20 19 18 17 RFO step: Lambda=-5.21314189D-06. DidBck=F Rises=F RFO-DIIS coefs: 3.12098 -3.17982 0.23942 1.40816 -0.58874 Iteration 1 RMS(Cart)= 0.03090696 RMS(Int)= 0.00038795 Iteration 2 RMS(Cart)= 0.00036829 RMS(Int)= 0.00009166 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00009166 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77028 0.00182 -0.00019 0.00144 0.00127 2.77155 R2 2.77118 -0.00007 0.00093 -0.00006 0.00087 2.77205 R3 6.29236 0.00002 -0.01024 0.00103 -0.00908 6.28327 R4 6.19869 0.00000 0.00151 0.01250 0.01405 6.21274 R5 7.03806 -0.00002 0.04831 0.01348 0.06167 7.09972 R6 7.19111 0.00002 -0.05228 0.00582 -0.04643 7.14468 R7 7.32513 0.00010 -0.03002 0.01541 -0.01465 7.31048 R8 2.56315 0.00009 0.00011 0.00020 0.00020 2.56335 R9 2.73853 -0.00001 -0.00005 0.00001 0.00004 2.73857 R10 2.05352 0.00001 0.00004 -0.00005 -0.00001 2.05352 R11 2.76396 -0.00009 -0.00029 -0.00004 -0.00033 2.76363 R12 2.05465 0.00001 0.00011 -0.00008 0.00002 2.05467 R13 2.82956 -0.00015 -0.00101 -0.00004 -0.00114 2.82842 R14 2.55664 -0.00006 -0.00008 -0.00005 -0.00013 2.55651 R15 2.76217 0.00005 -0.00010 -0.00010 -0.00020 2.76197 R16 2.55596 -0.00004 -0.00007 -0.00002 -0.00009 2.55587 R17 2.55545 0.00011 0.00032 0.00007 0.00047 2.55592 R18 2.05397 0.00002 -0.00001 0.00004 0.00003 2.05400 R19 2.05185 0.00002 0.00000 0.00003 0.00003 2.05187 R20 2.04995 -0.00001 0.00001 0.00006 0.00008 2.05003 R21 2.05253 -0.00002 -0.00009 0.00017 0.00007 2.05260 R22 2.05211 -0.00001 0.00001 0.00007 0.00008 2.05219 R23 2.05012 -0.00001 -0.00004 0.00010 0.00006 2.05018 A1 2.06650 0.00020 0.00061 -0.00047 -0.00024 2.06626 A2 2.16387 -0.00041 -0.01406 0.00040 -0.01387 2.15000 A3 1.52720 0.00002 -0.01195 0.00031 -0.01176 1.51544 A4 1.82516 0.00002 -0.01271 0.00032 -0.01250 1.81266 A5 1.71504 -0.00001 -0.01275 0.00072 -0.01207 1.70297 A6 0.70642 0.00000 -0.00376 -0.00113 -0.00493 0.70149 A7 1.71050 -0.00001 0.01456 -0.00311 0.01156 1.72206 A8 1.65827 0.00018 -0.01358 -0.00258 -0.01615 1.64212 A9 1.97901 0.00023 0.01544 -0.00316 0.01228 1.99129 A10 1.27930 -0.00008 -0.01765 -0.00222 -0.01982 1.25948 A11 2.10726 -0.00004 0.00013 -0.00001 -0.00005 2.10721 A12 2.09585 0.00010 0.00021 0.00035 0.00056 2.09641 A13 2.07991 -0.00006 -0.00028 -0.00037 -0.00044 2.07947 A14 1.62100 0.00016 -0.00998 0.00166 -0.00839 1.61260 A15 2.02336 0.00028 0.02432 0.00003 0.02433 2.04769 A16 1.33869 -0.00006 -0.00777 0.00180 -0.00590 1.33279 A17 2.13219 -0.00002 -0.00124 -0.00030 -0.00151 2.13069 A18 2.10233 0.00002 0.00089 -0.00017 0.00071 2.10304 A19 2.04831 0.00001 0.00041 0.00043 0.00088 2.04918 A20 1.75739 0.00004 0.02335 -0.00010 0.02313 1.78051 A21 1.81280 0.00006 -0.00797 -0.00188 -0.00973 1.80307 A22 2.03883 0.00008 -0.00022 -0.00009 -0.00017 2.03867 A23 2.08099 0.00004 0.00174 0.00046 0.00205 2.08305 A24 2.16278 -0.00011 -0.00152 -0.00047 -0.00193 2.16085 A25 2.04206 0.00003 -0.00028 -0.00012 -0.00057 2.04148 A26 2.15940 -0.00025 -0.00162 -0.00040 -0.00192 2.15748 A27 2.08130 0.00022 0.00183 0.00049 0.00242 2.08372 A28 2.13635 -0.00009 -0.00143 -0.00029 -0.00171 2.13464 A29 2.04374 0.00006 0.00071 0.00040 0.00111 2.04485 A30 2.10266 0.00003 0.00062 -0.00016 0.00046 2.10312 A31 2.10129 0.00004 0.00028 0.00009 0.00046 2.10175 A32 2.07837 -0.00005 -0.00049 0.00012 -0.00041 2.07796 A33 2.10352 0.00000 0.00020 -0.00021 -0.00006 2.10346 A34 2.14499 -0.00011 -0.00146 -0.00036 -0.00183 2.14316 A35 2.10623 0.00007 0.00078 -0.00009 0.00069 2.10692 A36 2.03194 0.00003 0.00068 0.00045 0.00113 2.03307 A37 2.10552 0.00006 0.00085 -0.00016 0.00069 2.10621 A38 2.14547 -0.00008 -0.00153 -0.00026 -0.00178 2.14369 A39 2.03212 0.00002 0.00066 0.00041 0.00108 2.03320 D1 0.29387 -0.00001 -0.00231 0.00023 -0.00222 0.29165 D2 -1.80796 0.00002 -0.00219 0.00173 -0.00033 -1.80829 D3 -1.55320 0.00003 0.00170 -0.00096 0.00055 -1.55265 D4 2.62816 0.00006 0.00182 0.00055 0.00244 2.63060 D5 -2.88954 -0.00005 -0.00458 0.00119 -0.00342 -2.89296 D6 2.43508 -0.00005 -0.03551 0.00074 -0.03464 2.40043 D7 -1.59381 -0.00013 -0.02978 -0.00067 -0.03024 -1.62406 D8 0.11988 -0.00001 -0.01126 0.00034 -0.01113 0.10875 D9 2.37418 -0.00009 -0.00553 -0.00107 -0.00673 2.36745 D10 1.45032 0.00004 -0.01626 -0.00055 -0.01710 1.43322 D11 -2.57858 -0.00005 -0.01053 -0.00195 -0.01270 -2.59127 D12 1.23751 0.00010 -0.00473 0.00224 -0.00249 1.23502 D13 0.00693 -0.00003 -0.00063 0.00061 0.00001 0.00694 D14 3.11917 0.00016 0.00509 -0.00152 0.00359 3.12276 D15 -3.11539 -0.00019 -0.00688 0.00207 -0.00481 -3.12020 D16 -0.00315 0.00000 -0.00117 -0.00006 -0.00123 -0.00438 D17 1.40770 -0.00001 0.02260 0.00496 0.02752 1.43523 D18 -1.73816 -0.00004 0.02069 0.00434 0.02499 -1.71317 D19 1.70565 0.00017 0.02865 0.00444 0.03315 1.73880 D20 -1.44022 0.00015 0.02674 0.00382 0.03063 -1.40960 D21 0.03652 0.00001 0.00914 0.00145 0.01055 0.04707 D22 -3.10935 -0.00001 0.00722 0.00083 0.00803 -3.10133 D23 -3.12418 0.00017 0.01533 0.00001 0.01534 -3.10884 D24 0.01314 0.00015 0.01342 -0.00061 0.01281 0.02595 D25 -1.67609 -0.00012 -0.01728 0.00008 -0.01710 -1.69319 D26 1.43031 -0.00006 -0.01585 -0.00260 -0.01839 1.41192 D27 -0.09737 0.00000 -0.01462 -0.00441 -0.01902 -0.11639 D28 3.00903 0.00006 -0.01320 -0.00709 -0.02031 2.98872 D29 3.07271 -0.00019 -0.02019 -0.00233 -0.02249 3.05022 D30 -0.10407 -0.00013 -0.01876 -0.00501 -0.02379 -0.12786 D31 -0.95652 0.00002 0.02783 0.00613 0.03415 -0.92236 D32 2.21706 0.00001 0.02928 0.00710 0.03657 2.25362 D33 0.14290 0.00004 0.02136 0.00612 0.02744 0.17034 D34 -2.96671 0.00003 0.02281 0.00709 0.02985 -2.93685 D35 -2.96168 -0.00003 0.01977 0.00892 0.02871 -2.93298 D36 0.21189 -0.00004 0.02123 0.00989 0.03112 0.24301 D37 -1.94711 -0.00002 -0.01965 0.00305 -0.01657 -1.96368 D38 1.18694 -0.00002 -0.02137 0.00274 -0.01860 1.16833 D39 -3.07264 -0.00005 0.00227 0.00396 0.00624 -3.06639 D40 0.06141 -0.00006 0.00056 0.00364 0.00421 0.06562 D41 0.03111 0.00002 0.00385 0.00108 0.00490 0.03601 D42 -3.11803 0.00001 0.00213 0.00077 0.00287 -3.11516 D43 -0.10850 -0.00005 -0.01406 -0.00444 -0.01844 -0.12694 D44 3.06481 0.00000 -0.01101 -0.00273 -0.01371 3.05110 D45 3.00261 -0.00004 -0.01552 -0.00538 -0.02083 2.98178 D46 -0.10727 0.00000 -0.01247 -0.00367 -0.01610 -0.12337 D47 -3.11991 0.00002 0.00286 0.00120 0.00407 -3.11584 D48 0.03569 -0.00001 0.00374 0.00145 0.00520 0.04088 D49 0.05434 0.00001 0.00439 0.00221 0.00659 0.06093 D50 -3.07325 -0.00002 0.00527 0.00245 0.00772 -3.06553 D51 0.01817 0.00002 -0.00123 0.00063 -0.00061 0.01756 D52 -3.11908 0.00005 0.00071 0.00126 0.00196 -3.11713 D53 3.12700 -0.00002 -0.00438 -0.00113 -0.00548 3.12152 D54 -0.01025 0.00001 -0.00244 -0.00050 -0.00291 -0.01317 Item Value Threshold Converged? Maximum Force 0.001820 0.000450 NO RMS Force 0.000193 0.000300 YES Maximum Displacement 0.127568 0.001800 NO RMS Displacement 0.030829 0.001200 NO Predicted change in Energy=-3.590462D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.056812 0.554894 -0.863507 2 8 0 -3.266508 0.932681 -0.125300 3 8 0 -1.942302 -0.821770 -1.356957 4 6 0 -0.305255 -0.443182 1.780595 5 6 0 0.255054 0.751347 1.465711 6 6 0 1.403955 0.857555 0.567097 7 6 0 2.036741 -0.425106 0.125992 8 6 0 1.325661 -1.660477 0.449129 9 6 0 0.226563 -1.676897 1.237207 10 1 0 -1.170924 -0.483451 2.436227 11 1 0 -0.157839 1.675964 1.861685 12 1 0 1.736541 -2.586822 0.056088 13 1 0 -0.266034 -2.614348 1.477013 14 6 0 1.808047 2.079063 0.148972 15 1 0 2.608557 2.218989 -0.569675 16 1 0 1.327871 2.979647 0.520710 17 6 0 3.228995 -0.492242 -0.509066 18 1 0 3.633073 -1.447981 -0.829414 19 1 0 3.836108 0.383156 -0.714305 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.466641 0.000000 3 O 1.466905 2.519642 0.000000 4 C 3.324965 3.780801 3.559141 0.000000 5 C 3.287641 3.868540 3.907753 1.356466 0.000000 6 C 3.757013 4.722106 4.209460 2.466960 1.462450 7 C 4.323967 5.480071 4.264888 2.867574 2.520575 8 C 4.251118 5.304945 3.826873 2.431973 2.827814 9 C 3.822002 4.568136 3.487823 1.449190 2.439139 10 H 3.570884 3.599767 3.885580 1.086674 2.121331 11 H 3.505648 3.763562 4.447768 2.125815 1.087286 12 H 5.010546 6.119665 4.318100 3.426083 3.914743 13 H 4.327704 4.914435 3.748946 2.192638 3.405814 14 C 4.276136 5.209656 4.974713 3.672867 2.430723 15 H 4.961978 6.030626 5.529589 4.593607 3.440312 16 H 4.387660 5.071067 5.354478 3.996270 2.647505 17 C 5.400175 6.661024 5.250698 4.211398 3.780289 18 H 6.032203 7.332635 5.635180 4.830341 4.638497 19 H 5.897310 7.148150 5.937581 4.904920 4.208560 6 7 8 9 10 6 C 0.000000 7 C 1.496733 0.000000 8 C 2.522009 1.461572 0.000000 9 C 2.873804 2.465467 1.352536 0.000000 10 H 3.452818 3.953443 3.401013 2.194296 0.000000 11 H 2.187454 3.499044 3.915089 3.432115 2.453470 12 H 3.497924 2.183580 1.086931 2.122036 4.306110 13 H 3.958652 3.452653 2.121299 1.085805 2.505921 14 C 1.352849 2.514694 3.782452 4.218125 4.546678 15 H 2.144019 2.793235 4.211180 4.910870 5.533816 16 H 2.123962 3.500091 4.640676 4.838352 4.680410 17 C 2.512141 1.352507 2.430143 3.669806 5.294726 18 H 3.497814 2.123052 2.646503 3.990944 5.888389 19 H 2.789697 2.144086 3.439819 4.591408 5.978899 11 12 13 14 15 11 H 0.000000 12 H 5.002019 0.000000 13 H 4.308881 2.455624 0.000000 14 C 2.638292 4.667357 5.300340 0.000000 15 H 3.722813 4.924207 5.984426 1.084827 0.000000 16 H 2.388544 5.600755 5.894729 1.086190 1.845995 17 C 4.668214 2.633265 4.545665 3.010600 2.781976 18 H 5.601077 2.382836 4.677932 4.089987 3.816250 19 H 4.925311 3.717856 5.533034 2.781075 2.213161 16 17 18 19 16 H 0.000000 17 C 4.090076 0.000000 18 H 5.171139 1.085974 0.000000 19 H 3.815531 1.084910 1.845951 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 16 0 2.197314 -0.357089 -0.590299 2 8 0 3.304588 -0.483324 0.363139 3 8 0 2.014166 0.924112 -1.280799 4 6 0 -0.060773 0.712931 1.603211 5 6 0 -0.427526 -0.573351 1.377447 6 6 0 -1.395848 -0.934736 0.342790 7 6 0 -2.085357 0.192718 -0.359801 8 6 0 -1.576609 1.539812 -0.109389 9 6 0 -0.629232 1.793142 0.822090 10 1 0 0.676701 0.943534 2.367288 11 1 0 0.014386 -1.382405 1.953934 12 1 0 -2.017216 2.351180 -0.682946 13 1 0 -0.288375 2.808610 0.999896 14 6 0 -1.589638 -2.239560 0.042658 15 1 0 -2.241999 -2.567294 -0.759754 16 1 0 -1.080447 -3.019094 0.601999 17 6 0 -3.158201 0.027771 -1.166694 18 1 0 -3.607218 0.877634 -1.672120 19 1 0 -3.623793 -0.937400 -1.336098 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4851025 0.6089395 0.5636639 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 652.7034102722 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= 5.05D-04 NBF= 185 NBsUse= 185 1.00D-06 EigRej= -1.00D+00 NBFU= 185 Initial guess from the checkpoint file: "H:\Trans_states_complab\tut_ex3_xyl_chel\extra_endo_reactants_B3LYPmin.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000656 -0.001351 -0.000338 Ang= 0.18 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) = -858.197619690 A.U. after 13 cycles NFock= 13 Conv=0.88D-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 16 0.000846421 -0.001217584 -0.000624142 2 8 -0.000895711 0.000467428 0.000627238 3 8 0.000006227 0.000682074 -0.000012629 4 6 -0.000024324 0.000144220 -0.000125174 5 6 -0.000017020 0.000029188 -0.000098796 6 6 -0.000031680 0.000064705 0.000040698 7 6 0.000060620 -0.000025861 0.000020095 8 6 -0.000043575 -0.000025209 0.000049369 9 6 0.000074450 -0.000023539 0.000042124 10 1 0.000018804 -0.000089432 0.000036128 11 1 0.000049810 0.000013035 0.000056202 12 1 0.000003637 -0.000017168 0.000001887 13 1 -0.000036771 -0.000001479 -0.000012718 14 6 0.000008327 -0.000041009 -0.000021955 15 1 -0.000009806 -0.000001173 0.000019237 16 1 0.000023532 -0.000003518 -0.000029606 17 6 -0.000039337 0.000041405 0.000031499 18 1 0.000011641 0.000029205 -0.000005236 19 1 -0.000005244 -0.000025289 0.000005778 ------------------------------------------------------------------- Cartesian Forces: Max 0.001217584 RMS 0.000283089 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001067633 RMS 0.000127684 Search for a local minimum. Step number 22 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 15 16 17 18 19 20 21 22 DE= -2.88D-05 DEPred=-3.59D-06 R= 8.01D+00 TightC=F SS= 1.41D+00 RLast= 1.64D-01 DXNew= 2.0533D+00 4.9067D-01 Trust test= 8.01D+00 RLast= 1.64D-01 DXMaxT set to 1.22D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 0 Eigenvalues --- 0.00084 0.00104 0.00241 0.01032 0.01395 Eigenvalues --- 0.01709 0.01797 0.01837 0.01992 0.02124 Eigenvalues --- 0.02431 0.02777 0.02831 0.02837 0.02880 Eigenvalues --- 0.03291 0.04616 0.05561 0.08087 0.09825 Eigenvalues --- 0.13484 0.14643 0.15826 0.15980 0.15999 Eigenvalues --- 0.16001 0.16004 0.16102 0.16915 0.18445 Eigenvalues --- 0.20897 0.22465 0.27507 0.29620 0.33428 Eigenvalues --- 0.34735 0.34794 0.34835 0.34944 0.35295 Eigenvalues --- 0.35976 0.35994 0.36074 0.36492 0.38939 Eigenvalues --- 0.48118 0.53304 0.56421 0.56631 0.75015 Eigenvalues --- 1.34693 En-DIIS/RFO-DIIS IScMMF= 0 using points: 22 21 20 19 18 RFO step: Lambda=-1.95605073D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.40990 -0.62482 -0.04841 0.54246 -0.27913 Iteration 1 RMS(Cart)= 0.00810113 RMS(Int)= 0.00003003 Iteration 2 RMS(Cart)= 0.00002403 RMS(Int)= 0.00001844 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001844 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77155 0.00107 0.00112 -0.00005 0.00108 2.77263 R2 2.77205 -0.00064 -0.00012 -0.00059 -0.00071 2.77134 R3 6.28327 -0.00002 0.00034 -0.00125 -0.00089 6.28239 R4 6.21274 0.00001 0.00161 0.00536 0.00696 6.21970 R5 7.09972 -0.00003 0.01049 0.00734 0.01787 7.11759 R6 7.14468 0.00003 -0.01232 0.00564 -0.00671 7.13796 R7 7.31048 0.00005 -0.00738 0.01017 0.00280 7.31328 R8 2.56335 0.00003 0.00006 0.00000 0.00009 2.56344 R9 2.73857 0.00002 -0.00005 0.00014 0.00007 2.73864 R10 2.05352 0.00001 -0.00001 0.00002 0.00001 2.05353 R11 2.76363 -0.00002 -0.00011 0.00002 -0.00008 2.76355 R12 2.05467 0.00001 0.00000 0.00001 0.00002 2.05469 R13 2.82842 -0.00002 -0.00013 0.00000 -0.00011 2.82830 R14 2.55651 -0.00003 -0.00007 -0.00002 -0.00008 2.55643 R15 2.76197 0.00003 -0.00006 0.00008 0.00000 2.76197 R16 2.55587 -0.00005 -0.00003 -0.00009 -0.00012 2.55575 R17 2.55592 -0.00003 0.00013 -0.00016 -0.00007 2.55585 R18 2.05400 0.00002 0.00001 0.00002 0.00002 2.05403 R19 2.05187 0.00002 0.00003 0.00001 0.00004 2.05191 R20 2.05003 -0.00002 0.00000 0.00000 0.00000 2.05002 R21 2.05260 -0.00002 0.00000 -0.00001 -0.00001 2.05259 R22 2.05219 -0.00002 0.00000 0.00000 0.00000 2.05219 R23 2.05018 -0.00002 0.00000 -0.00002 -0.00002 2.05016 A1 2.06626 0.00020 0.00007 0.00085 0.00091 2.06717 A2 2.15000 -0.00024 -0.00404 0.00159 -0.00244 2.14757 A3 1.51544 0.00014 -0.00150 0.00092 -0.00058 1.51486 A4 1.81266 0.00012 -0.00211 0.00075 -0.00136 1.81130 A5 1.70297 0.00007 -0.00268 0.00050 -0.00216 1.70080 A6 0.70149 0.00000 -0.00095 -0.00060 -0.00153 0.69997 A7 1.72206 -0.00002 0.00309 -0.00112 0.00199 1.72405 A8 1.64212 0.00007 -0.00157 -0.00147 -0.00303 1.63909 A9 1.99129 0.00013 0.00319 -0.00129 0.00188 1.99317 A10 1.25948 -0.00008 -0.00283 -0.00089 -0.00371 1.25576 A11 2.10721 -0.00001 -0.00003 0.00017 0.00017 2.10738 A12 2.09641 0.00007 0.00040 0.00021 0.00059 2.09701 A13 2.07947 -0.00006 -0.00033 -0.00038 -0.00074 2.07873 A14 1.61260 0.00007 -0.00137 0.00094 -0.00045 1.61216 A15 2.04769 0.00014 0.00535 0.00010 0.00544 2.05314 A16 1.33279 -0.00008 -0.00079 0.00108 0.00029 1.33308 A17 2.13069 -0.00002 -0.00031 -0.00027 -0.00059 2.13010 A18 2.10304 -0.00001 0.00007 0.00037 0.00045 2.10349 A19 2.04918 0.00003 0.00031 -0.00012 0.00018 2.04936 A20 1.78051 -0.00002 0.00480 0.00059 0.00544 1.78595 A21 1.80307 0.00004 -0.00144 -0.00065 -0.00211 1.80097 A22 2.03867 0.00002 -0.00003 -0.00015 -0.00019 2.03848 A23 2.08305 0.00001 0.00059 0.00027 0.00090 2.08395 A24 2.16085 -0.00003 -0.00053 -0.00014 -0.00072 2.16013 A25 2.04148 0.00001 -0.00008 -0.00004 -0.00005 2.04143 A26 2.15748 -0.00008 -0.00050 -0.00015 -0.00068 2.15680 A27 2.08372 0.00007 0.00058 0.00016 0.00071 2.08443 A28 2.13464 -0.00002 -0.00043 -0.00017 -0.00060 2.13404 A29 2.04485 0.00002 0.00027 0.00013 0.00040 2.04525 A30 2.10312 0.00000 0.00014 0.00002 0.00016 2.10327 A31 2.10175 0.00002 0.00018 -0.00007 0.00010 2.10185 A32 2.07796 -0.00003 -0.00021 -0.00001 -0.00022 2.07774 A33 2.10346 0.00001 0.00003 0.00008 0.00011 2.10357 A34 2.14316 -0.00002 -0.00047 -0.00003 -0.00049 2.14267 A35 2.10692 0.00004 0.00023 0.00013 0.00035 2.10727 A36 2.03307 -0.00002 0.00023 -0.00010 0.00013 2.03321 A37 2.10621 0.00003 0.00024 0.00005 0.00029 2.10650 A38 2.14369 -0.00001 -0.00041 -0.00001 -0.00042 2.14327 A39 2.03320 -0.00002 0.00017 -0.00005 0.00012 2.03331 D1 0.29165 -0.00006 -0.00168 -0.00067 -0.00238 0.28927 D2 -1.80829 -0.00001 -0.00150 0.00023 -0.00129 -1.80958 D3 -1.55265 0.00001 0.00033 -0.00057 -0.00024 -1.55289 D4 2.63060 0.00006 0.00051 0.00034 0.00085 2.63144 D5 -2.89296 -0.00008 -0.00215 -0.00078 -0.00292 -2.89588 D6 2.40043 0.00005 -0.00965 0.00135 -0.00825 2.39218 D7 -1.62406 0.00002 -0.00865 0.00118 -0.00743 -1.63149 D8 0.10875 -0.00012 -0.00407 -0.00154 -0.00559 0.10316 D9 2.36745 -0.00015 -0.00307 -0.00171 -0.00477 2.36268 D10 1.43322 0.00002 -0.00356 -0.00096 -0.00447 1.42875 D11 -2.59127 -0.00001 -0.00255 -0.00113 -0.00365 -2.59492 D12 1.23502 0.00013 -0.00198 0.00171 -0.00034 1.23468 D13 0.00694 0.00000 -0.00035 0.00046 0.00012 0.00706 D14 3.12276 0.00005 0.00203 -0.00030 0.00173 3.12449 D15 -3.12020 -0.00005 -0.00264 0.00057 -0.00206 -3.12226 D16 -0.00438 0.00001 -0.00027 -0.00018 -0.00045 -0.00483 D17 1.43523 -0.00001 0.00458 0.00341 0.00798 1.44321 D18 -1.71317 -0.00002 0.00423 0.00293 0.00714 -1.70603 D19 1.73880 0.00009 0.00643 0.00279 0.00923 1.74803 D20 -1.40960 0.00008 0.00607 0.00231 0.00839 -1.40121 D21 0.04707 -0.00001 0.00220 0.00104 0.00325 0.05032 D22 -3.10133 -0.00001 0.00184 0.00056 0.00241 -3.09892 D23 -3.10884 0.00004 0.00449 0.00093 0.00542 -3.10342 D24 0.02595 0.00003 0.00413 0.00045 0.00458 0.03053 D25 -1.69319 -0.00006 -0.00325 -0.00084 -0.00408 -1.69727 D26 1.41192 -0.00005 -0.00260 -0.00154 -0.00413 1.40779 D27 -0.11639 0.00001 -0.00281 -0.00288 -0.00570 -0.12209 D28 2.98872 0.00002 -0.00215 -0.00359 -0.00575 2.98296 D29 3.05022 -0.00005 -0.00511 -0.00216 -0.00727 3.04294 D30 -0.12786 -0.00003 -0.00445 -0.00287 -0.00732 -0.13519 D31 -0.92236 0.00000 0.00527 0.00412 0.00938 -0.91299 D32 2.25362 0.00001 0.00519 0.00502 0.01020 2.26382 D33 0.17034 0.00000 0.00414 0.00382 0.00797 0.17831 D34 -2.93685 0.00001 0.00406 0.00472 0.00879 -2.92807 D35 -2.93298 -0.00002 0.00342 0.00455 0.00799 -2.92499 D36 0.24301 -0.00001 0.00335 0.00545 0.00881 0.25182 D37 -1.96368 0.00001 -0.00410 0.00040 -0.00372 -1.96740 D38 1.16833 0.00001 -0.00444 0.00022 -0.00423 1.16411 D39 -3.06639 -0.00002 0.00004 0.00132 0.00137 -3.06502 D40 0.06562 -0.00002 -0.00029 0.00115 0.00086 0.06648 D41 0.03601 0.00000 0.00076 0.00056 0.00133 0.03734 D42 -3.11516 0.00000 0.00042 0.00039 0.00082 -3.11434 D43 -0.12694 -0.00001 -0.00249 -0.00256 -0.00505 -0.13199 D44 3.05110 0.00001 -0.00211 -0.00173 -0.00385 3.04725 D45 2.98178 -0.00002 -0.00245 -0.00342 -0.00587 2.97592 D46 -0.12337 0.00000 -0.00207 -0.00259 -0.00466 -0.12803 D47 -3.11584 0.00000 0.00048 0.00046 0.00094 -3.11490 D48 0.04088 0.00000 0.00057 0.00100 0.00158 0.04246 D49 0.06093 0.00001 0.00042 0.00138 0.00179 0.06273 D50 -3.06553 0.00001 0.00051 0.00192 0.00243 -3.06309 D51 0.01756 0.00001 -0.00067 0.00010 -0.00057 0.01699 D52 -3.11713 0.00002 -0.00031 0.00059 0.00028 -3.11684 D53 3.12152 0.00000 -0.00106 -0.00075 -0.00181 3.11971 D54 -0.01317 0.00000 -0.00069 -0.00026 -0.00096 -0.01412 Item Value Threshold Converged? Maximum Force 0.001068 0.000450 NO RMS Force 0.000128 0.000300 YES Maximum Displacement 0.032781 0.001800 NO RMS Displacement 0.008104 0.001200 NO Predicted change in Energy=-2.239537D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.070063 0.558030 -0.857514 2 8 0 -3.275541 0.931619 -0.109209 3 8 0 -1.954526 -0.816926 -1.354355 4 6 0 -0.305063 -0.443431 1.775759 5 6 0 0.256203 0.751214 1.462823 6 6 0 1.404973 0.857155 0.564081 7 6 0 2.040437 -0.425566 0.127225 8 6 0 1.326706 -1.660743 0.445226 9 6 0 0.225531 -1.676818 1.230342 10 1 0 -1.169472 -0.484904 2.432991 11 1 0 -0.154580 1.675635 1.861461 12 1 0 1.737647 -2.587018 0.052046 13 1 0 -0.269431 -2.613842 1.467020 14 6 0 1.807286 2.077681 0.141542 15 1 0 2.606975 2.215587 -0.578407 16 1 0 1.326427 2.979147 0.510231 17 6 0 3.237519 -0.492095 -0.498609 18 1 0 3.643995 -1.447306 -0.817492 19 1 0 3.846471 0.383600 -0.696958 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.467211 0.000000 3 O 1.466528 2.520492 0.000000 4 C 3.324496 3.777248 3.557786 0.000000 5 C 3.291322 3.870019 3.909332 1.356512 0.000000 6 C 3.766468 4.729279 4.215351 2.466559 1.462407 7 C 4.339744 5.491582 4.278782 2.866941 2.520342 8 C 4.261235 5.311160 3.836275 2.432044 2.828253 9 C 3.824061 4.566821 3.488943 1.449225 2.439329 10 H 3.567380 3.592331 3.882079 1.086681 2.121735 11 H 3.508695 3.765302 4.449061 2.126131 1.087295 12 H 5.021681 6.126897 4.329357 3.426196 3.915196 13 H 4.325102 4.908308 3.745479 2.192549 3.405864 14 C 4.282673 5.216462 4.976715 3.672695 2.431287 15 H 4.969918 6.039265 5.532227 4.592651 3.440515 16 H 4.389610 5.074858 5.352710 3.997169 2.648867 17 C 5.422361 6.678214 5.272110 4.210108 3.779058 18 H 6.055859 7.351254 5.659420 4.829883 4.637937 19 H 5.921281 7.167205 5.960286 4.902402 4.205926 6 7 8 9 10 6 C 0.000000 7 C 1.496672 0.000000 8 C 2.521916 1.461574 0.000000 9 C 2.873327 2.465032 1.352498 0.000000 10 H 3.452784 3.952668 3.400693 2.193868 0.000000 11 H 2.187536 3.498674 3.915527 3.432454 2.454502 12 H 3.497882 2.183852 1.086944 2.122107 4.305708 13 H 3.958124 3.452403 2.121347 1.085825 2.505105 14 C 1.352804 2.514122 3.781401 4.217072 4.547380 15 H 2.143694 2.791876 4.208664 4.908530 5.533780 16 H 2.124129 3.499797 4.640346 4.838238 4.682538 17 C 2.511574 1.352442 2.430590 3.669457 5.293004 18 H 3.497499 2.123168 2.647610 3.991515 5.887386 19 H 2.788437 2.143779 3.439933 4.590317 5.975831 11 12 13 14 15 11 H 0.000000 12 H 5.002471 0.000000 13 H 4.309105 2.455856 0.000000 14 C 2.639826 4.666077 5.299059 0.000000 15 H 3.724337 4.921201 5.981711 1.084826 0.000000 16 H 2.391306 5.600110 5.894381 1.086186 1.846066 17 C 4.666403 2.634680 4.545790 3.009835 2.781276 18 H 5.599885 2.385205 4.679177 4.088860 3.814362 19 H 4.921714 3.719236 5.532459 2.780515 2.215080 16 17 18 19 16 H 0.000000 17 C 4.088955 0.000000 18 H 5.169861 1.085973 0.000000 19 H 3.813763 1.084899 1.846007 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 16 0 2.205373 -0.357553 -0.589326 2 8 0 3.308559 -0.479790 0.370230 3 8 0 2.020562 0.921918 -1.281787 4 6 0 -0.059426 0.711588 1.596971 5 6 0 -0.428099 -0.574500 1.372958 6 6 0 -1.398684 -0.934799 0.340106 7 6 0 -2.092945 0.193432 -0.356402 8 6 0 -1.580008 1.539835 -0.110857 9 6 0 -0.627943 1.791994 0.816096 10 1 0 0.678176 0.942793 2.360753 11 1 0 0.012488 -1.383765 1.950179 12 1 0 -2.021831 2.351552 -0.683008 13 1 0 -0.283682 2.806812 0.991150 14 6 0 -1.590979 -2.238723 0.035337 15 1 0 -2.244401 -2.563892 -0.767253 16 1 0 -1.079370 -3.019840 0.590235 17 6 0 -3.173782 0.029038 -1.152559 18 1 0 -3.626357 0.878642 -1.655239 19 1 0 -3.642764 -0.935672 -1.315034 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4906361 0.6067135 0.5612471 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 652.3955105110 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= 5.07D-04 NBF= 185 NBsUse= 185 1.00D-06 EigRej= -1.00D+00 NBFU= 185 Initial guess from the checkpoint file: "H:\Trans_states_complab\tut_ex3_xyl_chel\extra_endo_reactants_B3LYPmin.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000075 -0.000164 0.000018 Ang= -0.02 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) = -858.197623889 A.U. after 12 cycles NFock= 12 Conv=0.53D-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 16 0.000420420 -0.000544973 -0.000145608 2 8 -0.000364001 0.000182171 0.000255880 3 8 -0.000076763 0.000286943 -0.000107083 4 6 0.000023552 0.000128447 -0.000019111 5 6 0.000030634 -0.000001114 0.000010080 6 6 0.000006793 0.000001646 0.000032282 7 6 0.000017930 0.000000462 -0.000005348 8 6 -0.000012010 -0.000003528 0.000000641 9 6 0.000024747 -0.000034125 0.000032583 10 1 -0.000039628 -0.000006125 -0.000037108 11 1 -0.000023090 0.000001273 -0.000006960 12 1 0.000008386 -0.000005237 -0.000004211 13 1 -0.000008542 0.000001039 0.000004354 14 6 -0.000006448 -0.000021186 -0.000017153 15 1 -0.000012595 0.000004285 0.000008347 16 1 0.000013700 -0.000001685 -0.000008063 17 6 -0.000008486 0.000013443 0.000014102 18 1 0.000005125 0.000014042 -0.000005931 19 1 0.000000275 -0.000015778 -0.000001693 ------------------------------------------------------------------- Cartesian Forces: Max 0.000544973 RMS 0.000122455 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000425557 RMS 0.000056910 Search for a local minimum. Step number 23 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 15 16 17 18 19 20 21 22 23 DE= -4.20D-06 DEPred=-2.24D-06 R= 1.87D+00 TightC=F SS= 1.41D+00 RLast= 4.40D-02 DXNew= 2.0533D+00 1.3215D-01 Trust test= 1.87D+00 RLast= 4.40D-02 DXMaxT set to 1.22D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 0 Eigenvalues --- 0.00084 0.00103 0.00241 0.00952 0.01391 Eigenvalues --- 0.01691 0.01797 0.01813 0.02068 0.02204 Eigenvalues --- 0.02438 0.02766 0.02831 0.02837 0.02879 Eigenvalues --- 0.03280 0.04582 0.05557 0.07910 0.09772 Eigenvalues --- 0.12739 0.14588 0.15761 0.15983 0.15993 Eigenvalues --- 0.15999 0.16007 0.16019 0.16469 0.18434 Eigenvalues --- 0.20777 0.22396 0.27440 0.29102 0.33334 Eigenvalues --- 0.34735 0.34792 0.34834 0.34941 0.35300 Eigenvalues --- 0.35975 0.35994 0.36072 0.36473 0.38948 Eigenvalues --- 0.48221 0.53206 0.56424 0.56626 0.69093 Eigenvalues --- 0.98503 En-DIIS/RFO-DIIS IScMMF= 0 using points: 23 22 21 20 19 RFO step: Lambda=-6.60276096D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.65137 -0.60799 -0.35525 0.49035 -0.17848 Iteration 1 RMS(Cart)= 0.00333321 RMS(Int)= 0.00002004 Iteration 2 RMS(Cart)= 0.00000451 RMS(Int)= 0.00001940 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001940 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77263 0.00043 0.00088 0.00009 0.00096 2.77359 R2 2.77134 -0.00024 -0.00058 0.00001 -0.00057 2.77076 R3 6.28239 -0.00002 -0.00100 -0.00045 -0.00148 6.28090 R4 6.21970 0.00000 0.00245 -0.00002 0.00242 6.22212 R5 7.11759 0.00000 0.00601 0.00124 0.00726 7.12486 R6 7.13796 0.00001 0.00095 -0.00418 -0.00323 7.13474 R7 7.31328 0.00003 0.00426 -0.00191 0.00237 7.31564 R8 2.56344 -0.00004 0.00006 -0.00013 -0.00005 2.56339 R9 2.73864 0.00003 0.00004 0.00010 0.00012 2.73876 R10 2.05353 0.00001 0.00000 0.00003 0.00004 2.05356 R11 2.76355 -0.00001 -0.00004 -0.00002 -0.00005 2.76350 R12 2.05469 0.00001 0.00000 0.00002 0.00002 2.05471 R13 2.82830 -0.00001 0.00005 -0.00008 -0.00002 2.82828 R14 2.55643 -0.00001 -0.00005 -0.00002 -0.00007 2.55636 R15 2.76197 0.00001 0.00001 0.00001 0.00001 2.76199 R16 2.55575 -0.00001 -0.00007 0.00002 -0.00005 2.55569 R17 2.55585 0.00002 -0.00007 0.00009 0.00001 2.55586 R18 2.05403 0.00001 0.00002 0.00001 0.00003 2.05405 R19 2.05191 0.00000 0.00003 -0.00001 0.00002 2.05193 R20 2.05002 -0.00001 0.00000 -0.00003 -0.00003 2.05000 R21 2.05259 -0.00001 0.00001 -0.00002 -0.00001 2.05258 R22 2.05219 -0.00001 0.00000 -0.00001 -0.00001 2.05218 R23 2.05016 -0.00001 -0.00001 -0.00002 -0.00002 2.05014 A1 2.06717 0.00005 0.00048 0.00006 0.00065 2.06783 A2 2.14757 -0.00009 0.00029 -0.00060 -0.00028 2.14729 A3 1.51486 0.00017 0.00068 0.00094 0.00165 1.51651 A4 1.81130 0.00016 0.00037 0.00042 0.00081 1.81211 A5 1.70080 0.00012 -0.00013 -0.00032 -0.00042 1.70038 A6 0.69997 -0.00001 -0.00051 -0.00011 -0.00061 0.69936 A7 1.72405 0.00000 0.00039 0.00089 0.00126 1.72531 A8 1.63909 0.00000 -0.00084 -0.00100 -0.00184 1.63724 A9 1.99317 0.00006 0.00026 0.00066 0.00092 1.99410 A10 1.25576 -0.00006 -0.00085 -0.00145 -0.00231 1.25345 A11 2.10738 0.00000 0.00011 -0.00002 0.00011 2.10750 A12 2.09701 0.00001 0.00036 -0.00002 0.00033 2.09734 A13 2.07873 -0.00001 -0.00046 0.00005 -0.00043 2.07830 A14 1.61216 0.00000 0.00027 -0.00109 -0.00081 1.61135 A15 2.05314 0.00006 0.00148 0.00100 0.00249 2.05562 A16 1.33308 -0.00006 0.00047 -0.00063 -0.00018 1.33290 A17 2.13010 0.00000 -0.00027 0.00000 -0.00027 2.12983 A18 2.10349 -0.00002 0.00018 -0.00009 0.00008 2.10357 A19 2.04936 0.00003 0.00011 0.00008 0.00018 2.04954 A20 1.78595 0.00000 0.00151 0.00065 0.00218 1.78813 A21 1.80097 0.00000 -0.00046 -0.00040 -0.00087 1.80010 A22 2.03848 0.00003 -0.00010 0.00008 -0.00002 2.03846 A23 2.08395 -0.00002 0.00042 -0.00003 0.00041 2.08435 A24 2.16013 -0.00001 -0.00032 -0.00006 -0.00039 2.15974 A25 2.04143 -0.00001 0.00000 -0.00005 -0.00001 2.04141 A26 2.15680 -0.00001 -0.00028 -0.00003 -0.00032 2.15648 A27 2.08443 0.00002 0.00027 0.00007 0.00032 2.08475 A28 2.13404 -0.00001 -0.00025 -0.00002 -0.00026 2.13378 A29 2.04525 0.00000 0.00019 -0.00009 0.00010 2.04535 A30 2.10327 0.00001 0.00004 0.00011 0.00014 2.10342 A31 2.10185 0.00000 0.00004 0.00000 0.00004 2.10189 A32 2.07774 -0.00001 -0.00009 -0.00006 -0.00015 2.07759 A33 2.10357 0.00001 0.00005 0.00006 0.00011 2.10368 A34 2.14267 0.00000 -0.00018 0.00002 -0.00016 2.14251 A35 2.10727 0.00001 0.00015 0.00004 0.00019 2.10746 A36 2.03321 -0.00001 0.00002 -0.00006 -0.00003 2.03318 A37 2.10650 0.00001 0.00010 0.00007 0.00018 2.10668 A38 2.14327 0.00000 -0.00011 0.00000 -0.00011 2.14317 A39 2.03331 -0.00002 0.00001 -0.00008 -0.00007 2.03324 D1 0.28927 -0.00002 -0.00108 -0.00151 -0.00257 0.28670 D2 -1.80958 0.00000 -0.00044 -0.00149 -0.00193 -1.81151 D3 -1.55289 0.00001 -0.00023 0.00014 -0.00008 -1.55297 D4 2.63144 0.00002 0.00041 0.00016 0.00056 2.63200 D5 -2.89588 -0.00005 -0.00133 -0.00206 -0.00339 -2.89926 D6 2.39218 0.00003 -0.00149 -0.00290 -0.00444 2.38775 D7 -1.63149 0.00002 -0.00135 -0.00284 -0.00424 -1.63573 D8 0.10316 -0.00010 -0.00257 -0.00223 -0.00474 0.09842 D9 2.36268 -0.00010 -0.00242 -0.00217 -0.00455 2.35813 D10 1.42875 0.00003 -0.00152 -0.00035 -0.00182 1.42693 D11 -2.59492 0.00002 -0.00138 -0.00029 -0.00163 -2.59655 D12 1.23468 0.00005 0.00026 -0.00136 -0.00110 1.23358 D13 0.00706 0.00001 0.00008 0.00063 0.00070 0.00776 D14 3.12449 0.00001 0.00070 -0.00021 0.00049 3.12498 D15 -3.12226 0.00000 -0.00081 0.00056 -0.00026 -3.12252 D16 -0.00483 0.00001 -0.00020 -0.00028 -0.00048 -0.00530 D17 1.44321 0.00000 0.00286 0.00019 0.00305 1.44626 D18 -1.70603 0.00000 0.00257 0.00028 0.00286 -1.70317 D19 1.74803 0.00004 0.00307 0.00095 0.00402 1.75205 D20 -1.40121 0.00004 0.00278 0.00105 0.00382 -1.39739 D21 0.05032 -0.00001 0.00109 -0.00052 0.00057 0.05089 D22 -3.09892 -0.00001 0.00080 -0.00043 0.00037 -3.09855 D23 -3.10342 -0.00001 0.00198 -0.00045 0.00153 -3.10189 D24 0.03053 -0.00001 0.00169 -0.00036 0.00133 0.03186 D25 -1.69727 -0.00002 -0.00122 0.00016 -0.00108 -1.69835 D26 1.40779 -0.00002 -0.00134 -0.00003 -0.00139 1.40640 D27 -0.12209 0.00000 -0.00200 -0.00042 -0.00242 -0.12451 D28 2.98296 0.00000 -0.00213 -0.00060 -0.00273 2.98024 D29 3.04294 0.00000 -0.00260 0.00039 -0.00221 3.04073 D30 -0.13519 0.00000 -0.00273 0.00021 -0.00252 -0.13770 D31 -0.91299 -0.00001 0.00341 0.00028 0.00365 -0.90933 D32 2.26382 0.00000 0.00354 0.00059 0.00410 2.26793 D33 0.17831 -0.00001 0.00279 0.00009 0.00289 0.18120 D34 -2.92807 0.00000 0.00292 0.00041 0.00334 -2.92472 D35 -2.92499 -0.00001 0.00291 0.00029 0.00319 -2.92180 D36 0.25182 0.00000 0.00304 0.00060 0.00364 0.25546 D37 -1.96740 0.00000 -0.00098 -0.00047 -0.00144 -1.96884 D38 1.16411 0.00000 -0.00113 -0.00045 -0.00158 1.16253 D39 -3.06502 0.00000 0.00059 0.00022 0.00081 -3.06421 D40 0.06648 0.00000 0.00043 0.00025 0.00068 0.06716 D41 0.03734 0.00000 0.00046 0.00003 0.00049 0.03783 D42 -3.11434 0.00000 0.00031 0.00005 0.00036 -3.11398 D43 -0.13199 0.00000 -0.00177 0.00000 -0.00178 -0.13377 D44 3.04725 0.00001 -0.00128 0.00010 -0.00119 3.04606 D45 2.97592 -0.00001 -0.00191 -0.00030 -0.00223 2.97369 D46 -0.12803 0.00000 -0.00142 -0.00021 -0.00164 -0.12966 D47 -3.11490 0.00000 0.00049 -0.00004 0.00044 -3.11446 D48 0.04246 0.00000 0.00055 0.00001 0.00055 0.04302 D49 0.06273 0.00001 0.00063 0.00028 0.00091 0.06364 D50 -3.06309 0.00000 0.00069 0.00033 0.00102 -3.06207 D51 0.01699 0.00001 -0.00017 0.00020 0.00004 0.01703 D52 -3.11684 0.00001 0.00013 0.00010 0.00024 -3.11661 D53 3.11971 0.00000 -0.00067 0.00010 -0.00058 3.11914 D54 -0.01412 0.00000 -0.00038 0.00000 -0.00037 -0.01450 Item Value Threshold Converged? Maximum Force 0.000426 0.000450 YES RMS Force 0.000057 0.000300 YES Maximum Displacement 0.013799 0.001800 NO RMS Displacement 0.003334 0.001200 NO Predicted change in Energy=-9.555846D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.075516 0.559409 -0.854294 2 8 0 -3.280040 0.929867 -0.101907 3 8 0 -1.959163 -0.813430 -1.355879 4 6 0 -0.305038 -0.443371 1.773803 5 6 0 0.256828 0.751225 1.461868 6 6 0 1.405545 0.856948 0.563077 7 6 0 2.041953 -0.425828 0.127802 8 6 0 1.327255 -1.660923 0.443976 9 6 0 0.225287 -1.676775 1.227991 10 1 0 -1.169276 -0.485336 2.431259 11 1 0 -0.153480 1.675587 1.861158 12 1 0 1.738360 -2.587190 0.050908 13 1 0 -0.270550 -2.613581 1.463735 14 6 0 1.807146 2.076976 0.138546 15 1 0 2.606344 2.213959 -0.582103 16 1 0 1.326243 2.978903 0.506030 17 6 0 3.240847 -0.492087 -0.494520 18 1 0 3.648256 -1.447034 -0.812988 19 1 0 3.850492 0.383699 -0.690260 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.467720 0.000000 3 O 1.466224 2.521159 0.000000 4 C 3.323711 3.775541 3.559211 0.000000 5 C 3.292603 3.871272 3.911325 1.356487 0.000000 6 C 3.770312 4.733099 4.218271 2.466329 1.462379 7 C 4.346120 5.496752 4.284913 2.866704 2.520289 8 C 4.265470 5.313883 3.841649 2.432129 2.828494 9 C 3.824935 4.566238 3.491929 1.449290 2.439443 10 H 3.564775 3.588183 3.882522 1.086700 2.121927 11 H 3.509096 3.766311 4.450283 2.126166 1.087304 12 H 5.026542 6.130039 4.335545 3.426339 3.915451 13 H 4.324237 4.905537 3.747290 2.192521 3.405885 14 C 4.285302 5.220455 4.977232 3.672538 2.431519 15 H 4.973072 6.043923 5.532420 4.592150 3.440586 16 H 4.390489 5.077990 5.351858 3.997535 2.649495 17 C 5.431280 6.685661 5.280654 4.209627 3.778577 18 H 6.065401 7.359116 5.669157 4.829841 4.637790 19 H 5.930882 7.175580 5.968941 4.901436 4.204896 6 7 8 9 10 6 C 0.000000 7 C 1.496660 0.000000 8 C 2.521901 1.461581 0.000000 9 C 2.873129 2.464865 1.352503 0.000000 10 H 3.452757 3.952397 3.400583 2.193670 0.000000 11 H 2.187635 3.498628 3.915773 3.432593 2.454881 12 H 3.497880 2.183934 1.086959 2.122208 4.305601 13 H 3.957910 3.452340 2.121426 1.085834 2.504643 14 C 1.352768 2.513817 3.780935 4.216612 4.547644 15 H 2.143557 2.791233 4.207567 4.907514 5.533702 16 H 2.124203 3.499641 4.640241 4.838251 4.683489 17 C 2.511323 1.352413 2.430799 3.669350 5.292392 18 H 3.497376 2.123242 2.648160 3.991878 5.887157 19 H 2.787935 2.143682 3.440013 4.589918 5.974711 11 12 13 14 15 11 H 0.000000 12 H 5.002732 0.000000 13 H 4.309132 2.456114 0.000000 14 C 2.640561 4.665496 5.298517 0.000000 15 H 3.725051 4.919871 5.980562 1.084812 0.000000 16 H 2.392611 5.599854 5.894305 1.086179 1.846031 17 C 4.665779 2.635225 4.545922 3.009378 2.780819 18 H 5.599555 2.386205 4.679887 4.088245 3.813366 19 H 4.920417 3.719759 5.532302 2.780174 2.215729 16 17 18 19 16 H 0.000000 17 C 4.088347 0.000000 18 H 5.169185 1.085968 0.000000 19 H 3.812876 1.084888 1.845953 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 16 0 2.208593 -0.357838 -0.588152 2 8 0 3.310714 -0.476842 0.373810 3 8 0 2.023427 0.918990 -1.284741 4 6 0 -0.058827 0.711123 1.594320 5 6 0 -0.428545 -0.574820 1.371351 6 6 0 -1.400062 -0.934691 0.339266 7 6 0 -2.096068 0.193804 -0.355044 8 6 0 -1.581565 1.539965 -0.111418 9 6 0 -0.627658 1.791682 0.813765 10 1 0 0.679232 0.942660 2.357587 11 1 0 0.011938 -1.384121 1.948618 12 1 0 -2.024033 2.351777 -0.682964 13 1 0 -0.282135 2.806241 0.987889 14 6 0 -1.591762 -2.238213 0.032571 15 1 0 -2.245449 -2.562335 -0.770208 16 1 0 -1.079415 -3.020034 0.585781 17 6 0 -3.179953 0.029512 -1.147019 18 1 0 -3.633882 0.878884 -1.648857 19 1 0 -3.650235 -0.935014 -1.306731 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4928178 0.6056754 0.5602663 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 652.2492127713 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= 5.08D-04 NBF= 185 NBsUse= 185 1.00D-06 EigRej= -1.00D+00 NBFU= 185 Initial guess from the checkpoint file: "H:\Trans_states_complab\tut_ex3_xyl_chel\extra_endo_reactants_B3LYPmin.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000128 -0.000056 0.000010 Ang= 0.02 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) = -858.197625611 A.U. after 9 cycles NFock= 9 Conv=0.70D-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 16 0.000016127 0.000028725 0.000238800 2 8 0.000102209 -0.000056524 -0.000060329 3 8 -0.000126479 -0.000045898 -0.000170970 4 6 0.000035858 0.000036407 0.000049117 5 6 0.000030307 0.000023789 0.000014133 6 6 0.000027538 -0.000039212 0.000021291 7 6 -0.000002004 0.000015296 0.000001801 8 6 -0.000002754 0.000003646 -0.000005190 9 6 0.000006480 -0.000010579 0.000005871 10 1 -0.000048209 0.000038221 -0.000062046 11 1 -0.000031840 -0.000000612 -0.000027860 12 1 0.000001481 0.000000759 -0.000000351 13 1 0.000005140 -0.000001025 0.000004325 14 6 -0.000013533 0.000015771 -0.000005764 15 1 -0.000005597 0.000000973 -0.000001658 16 1 0.000000952 -0.000000363 0.000003124 17 6 0.000006725 -0.000005987 -0.000003629 18 1 -0.000001775 -0.000000926 -0.000000399 19 1 -0.000000627 -0.000002461 -0.000000266 ------------------------------------------------------------------- Cartesian Forces: Max 0.000238800 RMS 0.000050044 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000169907 RMS 0.000033915 Search for a local minimum. Step number 24 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 15 16 17 18 19 20 21 22 23 24 DE= -1.72D-06 DEPred=-9.56D-07 R= 1.80D+00 TightC=F SS= 1.41D+00 RLast= 1.98D-02 DXNew= 2.0533D+00 5.9491D-02 Trust test= 1.80D+00 RLast= 1.98D-02 DXMaxT set to 1.22D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 0 Eigenvalues --- 0.00075 0.00094 0.00238 0.00884 0.01366 Eigenvalues --- 0.01506 0.01741 0.01803 0.02072 0.02166 Eigenvalues --- 0.02444 0.02783 0.02830 0.02837 0.02877 Eigenvalues --- 0.03306 0.04596 0.05426 0.07519 0.09208 Eigenvalues --- 0.10431 0.14246 0.15014 0.15950 0.15987 Eigenvalues --- 0.15997 0.16002 0.16013 0.16199 0.18506 Eigenvalues --- 0.20363 0.21572 0.27657 0.28993 0.33372 Eigenvalues --- 0.34735 0.34792 0.34834 0.34943 0.35292 Eigenvalues --- 0.35973 0.35994 0.36067 0.36490 0.38898 Eigenvalues --- 0.48157 0.53207 0.56429 0.56630 0.73501 Eigenvalues --- 1.15863 En-DIIS/RFO-DIIS IScMMF= 0 using points: 24 23 22 21 20 RFO step: Lambda=-3.54404479D-07. DidBck=F Rises=F RFO-DIIS coefs: 2.31436 -1.72489 0.42431 0.01853 -0.03231 Iteration 1 RMS(Cart)= 0.00322322 RMS(Int)= 0.00000950 Iteration 2 RMS(Cart)= 0.00000635 RMS(Int)= 0.00000598 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000598 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77359 -0.00012 0.00078 -0.00011 0.00068 2.77427 R2 2.77076 0.00009 -0.00042 0.00004 -0.00039 2.77038 R3 6.28090 -0.00001 -0.00194 -0.00112 -0.00306 6.27784 R4 6.22212 0.00000 0.00103 -0.00126 -0.00023 6.22189 R5 7.12486 0.00003 0.00454 0.00105 0.00558 7.13043 R6 7.13474 -0.00002 -0.00305 -0.00261 -0.00565 7.12909 R7 7.31564 -0.00001 0.00167 -0.00114 0.00053 7.31617 R8 2.56339 -0.00003 -0.00010 0.00006 -0.00004 2.56335 R9 2.73876 0.00001 0.00014 -0.00002 0.00012 2.73889 R10 2.05356 0.00000 0.00004 -0.00002 0.00002 2.05359 R11 2.76350 -0.00003 -0.00004 -0.00004 -0.00009 2.76341 R12 2.05471 0.00000 0.00002 0.00000 0.00002 2.05472 R13 2.82828 -0.00001 -0.00003 -0.00005 -0.00008 2.82819 R14 2.55636 0.00001 -0.00006 0.00003 -0.00003 2.55633 R15 2.76199 0.00000 0.00001 0.00001 0.00002 2.76201 R16 2.55569 0.00001 -0.00002 -0.00003 -0.00005 2.55564 R17 2.55586 0.00001 0.00005 -0.00008 -0.00002 2.55584 R18 2.05405 0.00000 0.00003 -0.00001 0.00002 2.05408 R19 2.05193 0.00000 0.00000 0.00001 0.00001 2.05194 R20 2.05000 0.00000 -0.00003 0.00001 -0.00002 2.04997 R21 2.05258 0.00000 -0.00001 0.00000 -0.00001 2.05257 R22 2.05218 0.00000 -0.00001 0.00000 -0.00001 2.05217 R23 2.05014 0.00000 -0.00002 0.00000 -0.00002 2.05012 A1 2.06783 -0.00006 0.00048 -0.00007 0.00039 2.06821 A2 2.14729 0.00002 0.00017 0.00020 0.00035 2.14764 A3 1.51651 0.00017 0.00191 0.00131 0.00322 1.51972 A4 1.81211 0.00017 0.00113 0.00087 0.00199 1.81410 A5 1.70038 0.00014 -0.00010 0.00008 -0.00003 1.70036 A6 0.69936 -0.00001 -0.00036 -0.00005 -0.00041 0.69894 A7 1.72531 0.00002 0.00116 0.00103 0.00219 1.72750 A8 1.63724 -0.00004 -0.00190 -0.00087 -0.00278 1.63446 A9 1.99410 0.00000 0.00079 0.00069 0.00148 1.99558 A10 1.25345 -0.00003 -0.00234 -0.00116 -0.00350 1.24995 A11 2.10750 0.00000 0.00008 -0.00001 0.00005 2.10755 A12 2.09734 -0.00002 0.00019 0.00003 0.00022 2.09756 A13 2.07830 0.00002 -0.00026 -0.00001 -0.00027 2.07803 A14 1.61135 -0.00003 -0.00121 -0.00093 -0.00214 1.60921 A15 2.05562 0.00000 0.00184 0.00121 0.00304 2.05867 A16 1.33290 -0.00002 -0.00060 -0.00044 -0.00104 1.33187 A17 2.12983 0.00000 -0.00016 -0.00001 -0.00017 2.12966 A18 2.10357 -0.00001 -0.00004 0.00005 0.00000 2.10357 A19 2.04954 0.00001 0.00019 -0.00004 0.00015 2.04969 A20 1.78813 0.00002 0.00141 0.00093 0.00233 1.79046 A21 1.80010 -0.00002 -0.00069 -0.00022 -0.00090 1.79919 A22 2.03846 0.00002 0.00004 -0.00002 0.00002 2.03847 A23 2.08435 -0.00004 0.00022 -0.00003 0.00018 2.08453 A24 2.15974 0.00002 -0.00028 0.00006 -0.00021 2.15953 A25 2.04141 -0.00002 -0.00002 0.00001 -0.00002 2.04139 A26 2.15648 0.00002 -0.00020 -0.00001 -0.00020 2.15628 A27 2.08475 0.00000 0.00021 -0.00001 0.00021 2.08496 A28 2.13378 0.00000 -0.00015 0.00000 -0.00015 2.13363 A29 2.04535 0.00000 0.00000 0.00004 0.00004 2.04539 A30 2.10342 0.00000 0.00014 -0.00004 0.00010 2.10351 A31 2.10189 -0.00001 0.00001 0.00001 0.00002 2.10191 A32 2.07759 0.00001 -0.00012 0.00000 -0.00011 2.07748 A33 2.10368 0.00000 0.00010 -0.00001 0.00009 2.10377 A34 2.14251 0.00000 -0.00006 -0.00003 -0.00009 2.14241 A35 2.10746 0.00000 0.00012 0.00004 0.00016 2.10762 A36 2.03318 0.00000 -0.00006 -0.00001 -0.00007 2.03311 A37 2.10668 0.00000 0.00013 0.00001 0.00014 2.10682 A38 2.14317 0.00000 -0.00003 -0.00003 -0.00005 2.14311 A39 2.03324 0.00000 -0.00010 0.00002 -0.00009 2.03315 D1 0.28670 0.00002 -0.00242 -0.00137 -0.00379 0.28292 D2 -1.81151 0.00001 -0.00194 -0.00133 -0.00327 -1.81478 D3 -1.55297 0.00000 0.00000 0.00012 0.00011 -1.55286 D4 2.63200 -0.00001 0.00048 0.00015 0.00063 2.63263 D5 -2.89926 -0.00002 -0.00329 -0.00217 -0.00547 -2.90474 D6 2.38775 0.00000 -0.00355 -0.00259 -0.00615 2.38160 D7 -1.63573 0.00002 -0.00351 -0.00218 -0.00569 -1.64142 D8 0.09842 -0.00008 -0.00419 -0.00272 -0.00692 0.09150 D9 2.35813 -0.00006 -0.00415 -0.00231 -0.00646 2.35167 D10 1.42693 0.00001 -0.00113 -0.00073 -0.00188 1.42504 D11 -2.59655 0.00003 -0.00109 -0.00032 -0.00142 -2.59798 D12 1.23358 -0.00002 -0.00132 -0.00143 -0.00274 1.23084 D13 0.00776 0.00000 0.00091 0.00004 0.00096 0.00872 D14 3.12498 -0.00001 -0.00009 0.00006 -0.00003 3.12495 D15 -3.12252 0.00002 0.00054 -0.00001 0.00052 -3.12200 D16 -0.00530 0.00001 -0.00047 0.00000 -0.00047 -0.00577 D17 1.44626 0.00001 0.00176 0.00058 0.00234 1.44860 D18 -1.70317 0.00001 0.00174 0.00051 0.00225 -1.70092 D19 1.75205 0.00000 0.00268 0.00122 0.00389 1.75594 D20 -1.39739 0.00000 0.00266 0.00114 0.00380 -1.39358 D21 0.05089 -0.00001 -0.00022 0.00010 -0.00012 0.05077 D22 -3.09855 0.00000 -0.00024 0.00003 -0.00021 -3.09875 D23 -3.10189 -0.00003 0.00015 0.00016 0.00031 -3.10158 D24 0.03186 -0.00002 0.00013 0.00009 0.00022 0.03208 D25 -1.69835 0.00001 -0.00033 -0.00016 -0.00049 -1.69884 D26 1.40640 0.00000 -0.00085 -0.00013 -0.00097 1.40543 D27 -0.12451 0.00000 -0.00160 -0.00019 -0.00179 -0.12630 D28 2.98024 0.00000 -0.00211 -0.00015 -0.00227 2.97797 D29 3.04073 0.00002 -0.00062 -0.00020 -0.00082 3.03991 D30 -0.13770 0.00001 -0.00113 -0.00017 -0.00130 -0.13900 D31 -0.90933 0.00000 0.00224 0.00069 0.00293 -0.90640 D32 2.26793 0.00000 0.00266 0.00065 0.00332 2.27124 D33 0.18120 -0.00001 0.00159 0.00020 0.00179 0.18299 D34 -2.92472 0.00000 0.00202 0.00016 0.00218 -2.92255 D35 -2.92180 0.00000 0.00212 0.00016 0.00228 -2.91952 D36 0.25546 0.00000 0.00254 0.00013 0.00267 0.25813 D37 -1.96884 -0.00001 -0.00084 -0.00096 -0.00181 -1.97065 D38 1.16253 -0.00001 -0.00089 -0.00104 -0.00192 1.16061 D39 -3.06421 0.00001 0.00084 0.00008 0.00092 -3.06329 D40 0.06716 0.00001 0.00079 0.00001 0.00081 0.06797 D41 0.03783 0.00001 0.00030 0.00012 0.00041 0.03824 D42 -3.11398 0.00001 0.00025 0.00005 0.00030 -3.11369 D43 -0.13377 0.00001 -0.00099 -0.00006 -0.00105 -0.13483 D44 3.04606 0.00000 -0.00051 -0.00005 -0.00057 3.04550 D45 2.97369 0.00000 -0.00141 -0.00003 -0.00143 2.97225 D46 -0.12966 0.00000 -0.00093 -0.00002 -0.00095 -0.13061 D47 -3.11446 0.00000 0.00033 -0.00003 0.00030 -3.11416 D48 0.04302 0.00000 0.00031 0.00011 0.00041 0.04343 D49 0.06364 0.00000 0.00077 -0.00006 0.00070 0.06434 D50 -3.06207 0.00000 0.00074 0.00007 0.00082 -3.06125 D51 0.01703 0.00000 0.00029 -0.00009 0.00020 0.01723 D52 -3.11661 0.00000 0.00031 -0.00002 0.00030 -3.11631 D53 3.11914 0.00001 -0.00021 -0.00010 -0.00030 3.11883 D54 -0.01450 0.00000 -0.00019 -0.00002 -0.00021 -0.01471 Item Value Threshold Converged? Maximum Force 0.000170 0.000450 YES RMS Force 0.000034 0.000300 YES Maximum Displacement 0.015465 0.001800 NO RMS Displacement 0.003224 0.001200 NO Predicted change in Energy=-7.728770D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.080289 0.561570 -0.850285 2 8 0 -3.284230 0.926798 -0.093723 3 8 0 -1.962955 -0.808049 -1.359785 4 6 0 -0.305215 -0.443336 1.771846 5 6 0 0.257229 0.751163 1.460669 6 6 0 1.406164 0.856615 0.562200 7 6 0 2.043412 -0.426194 0.128407 8 6 0 1.328132 -1.661239 0.443518 9 6 0 0.225410 -1.676877 1.226460 10 1 0 -1.169935 -0.485474 2.428676 11 1 0 -0.153339 1.675570 1.859612 12 1 0 1.739657 -2.587562 0.050989 13 1 0 -0.270884 -2.613547 1.461815 14 6 0 1.807083 2.076284 0.136040 15 1 0 2.605914 2.212627 -0.585117 16 1 0 1.326010 2.978541 0.502477 17 6 0 3.243670 -0.492306 -0.491237 18 1 0 3.651876 -1.447095 -0.809141 19 1 0 3.853785 0.383531 -0.685218 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.468078 0.000000 3 O 1.466020 2.521582 0.000000 4 C 3.322091 3.772552 3.562054 0.000000 5 C 3.292483 3.871552 3.913479 1.356467 0.000000 6 C 3.773264 4.736556 4.220912 2.466158 1.462333 7 C 4.351830 5.501245 4.290863 2.866572 2.520226 8 C 4.269911 5.316056 3.848518 2.432194 2.828624 9 C 3.826194 4.565039 3.497494 1.449356 2.439518 10 H 3.560425 3.581515 3.883988 1.086712 2.122053 11 H 3.506804 3.765456 4.450572 2.126154 1.087313 12 H 5.032028 6.132790 4.343533 3.426449 3.915593 13 H 4.324480 4.902449 3.752913 2.192514 3.405904 14 C 4.287057 5.224517 4.976952 3.672349 2.431590 15 H 4.975621 6.048853 5.531651 4.591741 3.440558 16 H 4.390282 5.081281 5.350100 3.997678 2.649836 17 C 5.439127 6.692186 5.288006 4.209338 3.778224 18 H 6.074054 7.365919 5.677844 4.829865 4.637672 19 H 5.939039 7.183055 5.975732 4.900833 4.204189 6 7 8 9 10 6 C 0.000000 7 C 1.496616 0.000000 8 C 2.521857 1.461594 0.000000 9 C 2.872978 2.464764 1.352494 0.000000 10 H 3.452712 3.952259 3.400532 2.193570 0.000000 11 H 2.187697 3.498600 3.915913 3.432672 2.455079 12 H 3.497843 2.183980 1.086970 2.122268 4.305565 13 H 3.957755 3.452311 2.121478 1.085841 2.504358 14 C 1.352753 2.513624 3.780610 4.216269 4.547683 15 H 2.143480 2.790861 4.206859 4.906818 5.533511 16 H 2.124279 3.499545 4.640155 4.838221 4.683949 17 C 2.511124 1.352386 2.430937 3.669276 5.292055 18 H 3.497267 2.123297 2.648546 3.992135 5.887107 19 H 2.787599 2.143617 3.440066 4.589652 5.974050 11 12 13 14 15 11 H 0.000000 12 H 5.002883 0.000000 13 H 4.309128 2.456293 0.000000 14 C 2.640933 4.665108 5.298126 0.000000 15 H 3.725401 4.919029 5.979788 1.084799 0.000000 16 H 2.393329 5.599682 5.894221 1.086174 1.845979 17 C 4.665388 2.635557 4.546005 3.009138 2.780685 18 H 5.599370 2.386854 4.680373 4.087888 3.812845 19 H 4.919612 3.720072 5.532190 2.780085 2.216483 16 17 18 19 16 H 0.000000 17 C 4.087990 0.000000 18 H 5.168776 1.085964 0.000000 19 H 3.812394 1.084878 1.845891 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 16 0 2.211337 -0.358661 -0.586197 2 8 0 3.312592 -0.471564 0.378035 3 8 0 2.025997 0.913614 -1.290596 4 6 0 -0.057885 0.711735 1.591227 5 6 0 -0.428367 -0.574234 1.369803 6 6 0 -1.401138 -0.934375 0.339059 7 6 0 -2.099013 0.193847 -0.353721 8 6 0 -1.583686 1.540071 -0.112110 9 6 0 -0.627977 1.792047 0.811128 10 1 0 0.681440 0.943836 2.353113 11 1 0 0.013085 -1.383293 1.946685 12 1 0 -2.027308 2.351655 -0.683106 13 1 0 -0.281880 2.806598 0.984193 14 6 0 -1.592094 -2.237799 0.031549 15 1 0 -2.246151 -2.561718 -0.770994 16 1 0 -1.078748 -3.019755 0.583632 17 6 0 -3.185393 0.029092 -1.142125 18 1 0 -3.640762 0.878009 -1.643419 19 1 0 -3.656453 -0.935457 -1.299314 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4948113 0.6047064 0.5594427 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 652.1251241862 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= 5.09D-04 NBF= 185 NBsUse= 185 1.00D-06 EigRej= -1.00D+00 NBFU= 185 Initial guess from the checkpoint file: "H:\Trans_states_complab\tut_ex3_xyl_chel\extra_endo_reactants_B3LYPmin.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000523 -0.000080 -0.000050 Ang= 0.06 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) = -858.197627378 A.U. after 10 cycles NFock= 10 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 16 -0.000276894 0.000422667 0.000487478 2 8 0.000427830 -0.000215206 -0.000275466 3 8 -0.000148013 -0.000276758 -0.000204705 4 6 0.000047217 -0.000050397 0.000094160 5 6 -0.000001913 0.000049491 -0.000003237 6 6 0.000036380 -0.000041619 0.000014637 7 6 -0.000018251 0.000011790 0.000011739 8 6 0.000018993 0.000007207 -0.000013508 9 6 -0.000024863 0.000017119 -0.000007962 10 1 -0.000043720 0.000065378 -0.000065364 11 1 -0.000022624 -0.000002055 -0.000029430 12 1 -0.000004480 0.000004651 0.000002501 13 1 0.000012279 -0.000002722 0.000000069 14 6 -0.000009973 0.000037514 -0.000000359 15 1 0.000005522 -0.000005171 -0.000007941 16 1 -0.000012174 -0.000002342 0.000010611 17 6 0.000026824 -0.000017749 -0.000017972 18 1 -0.000008192 -0.000013448 0.000004818 19 1 -0.000003947 0.000011649 -0.000000069 ------------------------------------------------------------------- Cartesian Forces: Max 0.000487478 RMS 0.000130845 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000496430 RMS 0.000065159 Search for a local minimum. Step number 25 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 15 16 17 18 19 20 21 22 23 24 25 DE= -1.77D-06 DEPred=-7.73D-07 R= 2.29D+00 TightC=F SS= 1.41D+00 RLast= 2.18D-02 DXNew= 2.0533D+00 6.5264D-02 Trust test= 2.29D+00 RLast= 2.18D-02 DXMaxT set to 1.22D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 0 Eigenvalues --- 0.00073 0.00080 0.00223 0.00559 0.01141 Eigenvalues --- 0.01405 0.01727 0.01801 0.01975 0.02107 Eigenvalues --- 0.02430 0.02757 0.02826 0.02837 0.02877 Eigenvalues --- 0.03287 0.04614 0.05071 0.07189 0.08534 Eigenvalues --- 0.10045 0.13973 0.14863 0.15934 0.15983 Eigenvalues --- 0.15996 0.16002 0.16011 0.16185 0.18552 Eigenvalues --- 0.19978 0.21343 0.27533 0.29121 0.33404 Eigenvalues --- 0.34736 0.34794 0.34839 0.34944 0.35290 Eigenvalues --- 0.35975 0.35994 0.36072 0.36500 0.38871 Eigenvalues --- 0.48110 0.53153 0.56429 0.56633 0.74676 Eigenvalues --- 1.68844 En-DIIS/RFO-DIIS IScMMF= 0 using points: 25 24 23 22 21 RFO step: Lambda=-6.27770856D-07. DidBck=F Rises=F RFO-DIIS coefs: 5.68585 -8.48485 4.51537 -0.76421 0.04783 Iteration 1 RMS(Cart)= 0.00718471 RMS(Int)= 0.00006144 Iteration 2 RMS(Cart)= 0.00005884 RMS(Int)= 0.00000911 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000911 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77427 -0.00050 0.00023 -0.00007 0.00015 2.77442 R2 2.77038 0.00032 -0.00018 0.00009 -0.00008 2.77029 R3 6.27784 0.00000 -0.00890 0.00358 -0.00533 6.27251 R4 6.22189 0.00000 -0.00595 0.00165 -0.00431 6.21758 R5 7.13043 0.00005 0.00839 -0.00016 0.00823 7.13867 R6 7.12909 -0.00003 -0.01680 -0.00406 -0.02086 7.10823 R7 7.31617 -0.00004 -0.00381 -0.00312 -0.00692 7.30925 R8 2.56335 -0.00001 0.00006 -0.00005 0.00000 2.56335 R9 2.73889 -0.00001 0.00016 0.00001 0.00016 2.73905 R10 2.05359 -0.00001 -0.00002 0.00002 0.00000 2.05359 R11 2.76341 -0.00003 -0.00025 0.00014 -0.00010 2.76330 R12 2.05472 0.00000 0.00002 -0.00001 0.00002 2.05474 R13 2.82819 0.00000 -0.00033 0.00013 -0.00020 2.82799 R14 2.55633 0.00002 0.00008 -0.00005 0.00003 2.55636 R15 2.76201 0.00000 0.00008 -0.00004 0.00005 2.76206 R16 2.55564 0.00002 -0.00012 0.00008 -0.00004 2.55560 R17 2.55584 0.00002 -0.00018 0.00017 -0.00001 2.55583 R18 2.05408 -0.00001 0.00001 0.00001 0.00001 2.05409 R19 2.05194 0.00000 0.00002 0.00000 0.00003 2.05197 R20 2.04997 0.00001 -0.00002 0.00003 0.00001 2.04998 R21 2.05257 0.00001 0.00000 -0.00001 -0.00001 2.05256 R22 2.05217 0.00001 -0.00001 0.00001 0.00000 2.05217 R23 2.05012 0.00001 -0.00002 0.00003 0.00000 2.05013 A1 2.06821 -0.00013 -0.00001 0.00004 0.00006 2.06828 A2 2.14764 0.00010 0.00159 -0.00146 0.00009 2.14773 A3 1.51972 0.00015 0.00896 0.00252 0.01149 1.53121 A4 1.81410 0.00016 0.00586 0.00160 0.00744 1.82154 A5 1.70036 0.00015 0.00050 0.00041 0.00092 1.70128 A6 0.69894 -0.00001 -0.00048 -0.00007 -0.00055 0.69839 A7 1.72750 0.00003 0.00636 -0.00039 0.00598 1.73348 A8 1.63446 -0.00006 -0.00742 0.00109 -0.00633 1.62813 A9 1.99558 -0.00004 0.00420 -0.00078 0.00340 1.99898 A10 1.24995 0.00000 -0.00933 0.00049 -0.00883 1.24112 A11 2.10755 0.00000 -0.00007 0.00002 -0.00004 2.10750 A12 2.09756 -0.00004 0.00018 -0.00014 0.00003 2.09759 A13 2.07803 0.00004 -0.00012 0.00011 0.00001 2.07804 A14 1.60921 -0.00005 -0.00688 0.00062 -0.00628 1.60293 A15 2.05867 -0.00004 0.00755 -0.00001 0.00752 2.06619 A16 1.33187 0.00002 -0.00368 0.00113 -0.00253 1.32934 A17 2.12966 0.00000 -0.00011 0.00001 -0.00010 2.12956 A18 2.10357 0.00000 -0.00004 -0.00004 -0.00010 2.10347 A19 2.04969 0.00000 0.00010 0.00005 0.00016 2.04985 A20 1.79046 0.00003 0.00544 -0.00055 0.00490 1.79536 A21 1.79919 -0.00003 -0.00196 0.00021 -0.00176 1.79744 A22 2.03847 0.00002 0.00005 0.00005 0.00010 2.03858 A23 2.08453 -0.00004 -0.00017 0.00011 -0.00006 2.08447 A24 2.15953 0.00002 0.00008 -0.00016 -0.00008 2.15945 A25 2.04139 -0.00002 -0.00006 0.00003 -0.00003 2.04136 A26 2.15628 0.00004 -0.00012 -0.00002 -0.00014 2.15614 A27 2.08496 -0.00002 0.00016 0.00001 0.00017 2.08513 A28 2.13363 0.00001 -0.00008 0.00000 -0.00008 2.13354 A29 2.04539 0.00000 0.00005 -0.00006 -0.00002 2.04538 A30 2.10351 0.00000 0.00001 0.00008 0.00009 2.10360 A31 2.10191 -0.00001 0.00002 0.00003 0.00004 2.10195 A32 2.07748 0.00002 -0.00010 0.00000 -0.00009 2.07739 A33 2.10377 -0.00001 0.00008 -0.00003 0.00005 2.10382 A34 2.14241 0.00000 -0.00009 0.00002 -0.00007 2.14235 A35 2.10762 -0.00002 0.00024 -0.00012 0.00011 2.10773 A36 2.03311 0.00001 -0.00015 0.00010 -0.00005 2.03306 A37 2.10682 -0.00001 0.00016 -0.00002 0.00014 2.10696 A38 2.14311 0.00000 -0.00007 -0.00002 -0.00009 2.14302 A39 2.03315 0.00002 -0.00010 0.00005 -0.00005 2.03310 D1 0.28292 0.00005 -0.00958 -0.00241 -0.01197 0.27094 D2 -1.81478 0.00002 -0.00888 -0.00270 -0.01155 -1.82634 D3 -1.55286 0.00000 0.00062 0.00004 0.00065 -1.55221 D4 2.63263 -0.00004 0.00132 -0.00025 0.00107 2.63370 D5 -2.90474 0.00000 -0.01471 -0.00281 -0.01754 -2.92227 D6 2.38160 -0.00002 -0.01619 -0.00351 -0.01971 2.36189 D7 -1.64142 0.00001 -0.01441 -0.00385 -0.01827 -1.65969 D8 0.09150 -0.00005 -0.01789 -0.00288 -0.02077 0.07073 D9 2.35167 -0.00003 -0.01611 -0.00323 -0.01933 2.33234 D10 1.42504 0.00000 -0.00428 0.00062 -0.00367 1.42137 D11 -2.59798 0.00002 -0.00250 0.00028 -0.00222 -2.60020 D12 1.23084 -0.00005 -0.00875 -0.00216 -0.01091 1.21993 D13 0.00872 0.00000 0.00190 -0.00048 0.00142 0.01014 D14 3.12495 -0.00002 -0.00094 0.00040 -0.00054 3.12441 D15 -3.12200 0.00003 0.00219 -0.00059 0.00161 -3.12039 D16 -0.00577 0.00001 -0.00064 0.00029 -0.00035 -0.00612 D17 1.44860 0.00002 0.00378 -0.00090 0.00288 1.45148 D18 -1.70092 0.00002 0.00362 -0.00082 0.00280 -1.69812 D19 1.75594 -0.00003 0.00801 -0.00007 0.00793 1.76387 D20 -1.39358 -0.00002 0.00785 0.00001 0.00786 -1.38572 D21 0.05077 0.00000 -0.00090 0.00007 -0.00083 0.04994 D22 -3.09875 0.00001 -0.00106 0.00015 -0.00091 -3.09966 D23 -3.10158 -0.00003 -0.00119 0.00017 -0.00102 -3.10260 D24 0.03208 -0.00003 -0.00135 0.00026 -0.00109 0.03099 D25 -1.69884 0.00003 -0.00029 0.00150 0.00122 -1.69761 D26 1.40543 0.00002 -0.00135 0.00170 0.00036 1.40580 D27 -0.12630 0.00000 -0.00234 0.00092 -0.00142 -0.12772 D28 2.97797 -0.00001 -0.00340 0.00112 -0.00228 2.97569 D29 3.03991 0.00002 0.00041 0.00007 0.00048 3.04039 D30 -0.13900 0.00001 -0.00065 0.00027 -0.00038 -0.13938 D31 -0.90640 0.00000 0.00495 -0.00144 0.00351 -0.90289 D32 2.27124 0.00000 0.00552 -0.00184 0.00368 2.27493 D33 0.18299 -0.00001 0.00179 -0.00095 0.00084 0.18383 D34 -2.92255 -0.00001 0.00237 -0.00135 0.00102 -2.92153 D35 -2.91952 0.00000 0.00291 -0.00116 0.00174 -2.91778 D36 0.25813 0.00000 0.00348 -0.00157 0.00192 0.26005 D37 -1.97065 -0.00002 -0.00484 0.00017 -0.00468 -1.97533 D38 1.16061 -0.00002 -0.00514 0.00039 -0.00476 1.15584 D39 -3.06329 0.00002 0.00192 -0.00070 0.00122 -3.06207 D40 0.06797 0.00002 0.00162 -0.00048 0.00114 0.06911 D41 0.03824 0.00001 0.00078 -0.00048 0.00030 0.03855 D42 -3.11369 0.00001 0.00048 -0.00026 0.00022 -3.11346 D43 -0.13483 0.00001 -0.00092 0.00060 -0.00031 -0.13514 D44 3.04550 0.00000 -0.00024 0.00028 0.00004 3.04553 D45 2.97225 0.00001 -0.00147 0.00099 -0.00049 2.97177 D46 -0.13061 0.00000 -0.00080 0.00066 -0.00013 -0.13074 D47 -3.11416 0.00000 0.00021 0.00007 0.00028 -3.11388 D48 0.04343 0.00000 0.00072 -0.00058 0.00014 0.04357 D49 0.06434 0.00000 0.00080 -0.00034 0.00046 0.06480 D50 -3.06125 0.00000 0.00131 -0.00099 0.00032 -3.06093 D51 0.01723 0.00000 0.00043 -0.00014 0.00028 0.01751 D52 -3.11631 -0.00001 0.00059 -0.00023 0.00036 -3.11596 D53 3.11883 0.00000 -0.00027 0.00019 -0.00008 3.11875 D54 -0.01471 0.00000 -0.00011 0.00010 -0.00001 -0.01472 Item Value Threshold Converged? Maximum Force 0.000496 0.000450 NO RMS Force 0.000065 0.000300 YES Maximum Displacement 0.036919 0.001800 NO RMS Displacement 0.007192 0.001200 NO Predicted change in Energy=-1.780051D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.088374 0.568046 -0.842271 2 8 0 -3.290619 0.914668 -0.074187 3 8 0 -1.967850 -0.791471 -1.377316 4 6 0 -0.305886 -0.443171 1.768810 5 6 0 0.257171 0.751081 1.457804 6 6 0 1.407215 0.855769 0.560755 7 6 0 2.045889 -0.427182 0.129864 8 6 0 1.330467 -1.662166 0.445007 9 6 0 0.226350 -1.677247 1.225980 10 1 0 -1.172354 -0.484771 2.423367 11 1 0 -0.154908 1.675832 1.854411 12 1 0 1.743229 -2.588794 0.054484 13 1 0 -0.269948 -2.613816 1.461789 14 6 0 1.807298 2.074957 0.132388 15 1 0 2.606257 2.210490 -0.588789 16 1 0 1.325419 2.977588 0.496822 17 6 0 3.247545 -0.493323 -0.487019 18 1 0 3.656968 -1.448139 -0.803275 19 1 0 3.857625 0.382668 -0.680424 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.468159 0.000000 3 O 1.465976 2.521661 0.000000 4 C 3.319272 3.761515 3.575129 0.000000 5 C 3.290203 3.867890 3.920216 1.356465 0.000000 6 C 3.777620 4.740914 4.226179 2.466041 1.462278 7 C 4.362070 5.506406 4.302836 2.866573 2.520167 8 C 4.280117 5.316396 3.867540 2.432294 2.828689 9 C 3.831051 4.558237 3.517991 1.449442 2.439563 10 H 3.551324 3.561355 3.895134 1.086711 2.122071 11 H 3.498224 3.759194 4.451786 2.126099 1.087323 12 H 5.044898 6.134365 4.364921 3.426585 3.915666 13 H 4.328927 4.892226 3.776815 2.192545 3.405937 14 C 4.289173 5.232370 4.974672 3.672110 2.431516 15 H 4.980104 6.059464 5.527748 4.591379 3.440438 16 H 4.387830 5.088172 5.344513 3.997587 2.649900 17 C 5.452040 6.700780 5.299233 4.209294 3.777991 18 H 6.088964 7.374509 5.692039 4.830092 4.637636 19 H 5.951090 7.193604 5.983345 4.900570 4.203690 6 7 8 9 10 6 C 0.000000 7 C 1.496508 0.000000 8 C 2.521762 1.461618 0.000000 9 C 2.872827 2.464721 1.352486 0.000000 10 H 3.452614 3.952285 3.400629 2.193651 0.000000 11 H 2.187756 3.498605 3.915991 3.432699 2.455017 12 H 3.497747 2.183999 1.086978 2.122320 4.305711 13 H 3.957621 3.452317 2.121512 1.085855 2.504356 14 C 1.352769 2.513490 3.780368 4.215966 4.547430 15 H 2.143460 2.790661 4.206404 4.906305 5.533119 16 H 2.124357 3.499456 4.640045 4.838089 4.683841 17 C 2.510916 1.352368 2.431060 3.669286 5.292062 18 H 3.497136 2.123364 2.648891 3.992431 5.887414 19 H 2.787268 2.143552 3.440126 4.589529 5.973831 11 12 13 14 15 11 H 0.000000 12 H 5.002969 0.000000 13 H 4.309114 2.456424 0.000000 14 C 2.641007 4.664842 5.297816 0.000000 15 H 3.725468 4.918510 5.979243 1.084804 0.000000 16 H 2.393530 5.599539 5.894078 1.086168 1.845951 17 C 4.665214 2.635752 4.546108 3.008993 2.780686 18 H 5.599365 2.387308 4.680811 4.087658 3.812553 19 H 4.919155 3.720262 5.532165 2.779990 2.217036 16 17 18 19 16 H 0.000000 17 C 4.087754 0.000000 18 H 5.168503 1.085963 0.000000 19 H 3.812031 1.084880 1.845863 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 16 0 2.216387 -0.362713 -0.580480 2 8 0 3.313705 -0.452782 0.390743 3 8 0 2.031233 0.893981 -1.312276 4 6 0 -0.056156 0.716549 1.584769 5 6 0 -0.426946 -0.570064 1.367655 6 6 0 -1.402570 -0.932893 0.340635 7 6 0 -2.104047 0.193278 -0.351613 8 6 0 -1.588928 1.540426 -0.114610 9 6 0 -0.630135 1.794947 0.804713 10 1 0 0.686397 0.950646 2.342895 11 1 0 0.017765 -1.377660 1.944102 12 1 0 -2.035476 2.350521 -0.685455 13 1 0 -0.284372 2.810133 0.974789 14 6 0 -1.592192 -2.236977 0.035037 15 1 0 -2.247572 -2.562759 -0.765677 16 1 0 -1.076384 -3.017583 0.586725 17 6 0 -3.193412 0.025867 -1.135292 18 1 0 -3.651508 0.873170 -1.636831 19 1 0 -3.664234 -0.939460 -1.288381 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4973401 0.6028465 0.5583217 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 651.8922824841 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= 5.10D-04 NBF= 185 NBsUse= 185 1.00D-06 EigRej= -1.00D+00 NBFU= 185 Initial guess from the checkpoint file: "H:\Trans_states_complab\tut_ex3_xyl_chel\extra_endo_reactants_B3LYPmin.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.002409 -0.000089 -0.000197 Ang= 0.28 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) = -858.197631821 A.U. after 12 cycles NFock= 12 Conv=0.70D-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 16 -0.000367349 0.000541966 0.000493094 2 8 0.000508050 -0.000252357 -0.000327332 3 8 -0.000116790 -0.000344088 -0.000148151 4 6 0.000054282 -0.000124207 0.000108043 5 6 -0.000045731 0.000065518 -0.000053457 6 6 0.000014125 0.000011646 0.000012662 7 6 -0.000020670 -0.000022014 0.000008939 8 6 0.000042792 0.000016825 -0.000015734 9 6 -0.000065220 0.000041672 -0.000023703 10 1 -0.000025471 0.000064950 -0.000044176 11 1 0.000006530 -0.000002582 -0.000010614 12 1 -0.000011281 0.000005569 0.000005842 13 1 0.000013713 -0.000003214 -0.000007160 14 6 0.000007822 0.000038563 0.000002204 15 1 0.000009752 -0.000010183 -0.000002317 16 1 -0.000024020 -0.000003452 0.000013568 17 6 0.000039088 -0.000018370 -0.000029425 18 1 -0.000014832 -0.000020091 0.000011871 19 1 -0.000004788 0.000013846 0.000005845 ------------------------------------------------------------------- Cartesian Forces: Max 0.000541966 RMS 0.000152069 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000577789 RMS 0.000070891 Search for a local minimum. Step number 26 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 16 17 18 19 20 21 22 23 24 25 26 DE= -4.44D-06 DEPred=-1.78D-06 R= 2.50D+00 TightC=F SS= 1.41D+00 RLast= 5.98D-02 DXNew= 2.0533D+00 1.7935D-01 Trust test= 2.50D+00 RLast= 5.98D-02 DXMaxT set to 1.22D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00056 0.00075 0.00201 0.00465 0.01022 Eigenvalues --- 0.01400 0.01724 0.01801 0.01934 0.02105 Eigenvalues --- 0.02432 0.02741 0.02825 0.02837 0.02878 Eigenvalues --- 0.03279 0.04635 0.04762 0.07196 0.08318 Eigenvalues --- 0.09962 0.13825 0.14784 0.15908 0.15984 Eigenvalues --- 0.15996 0.16001 0.16010 0.16204 0.18595 Eigenvalues --- 0.19748 0.21281 0.27428 0.29122 0.33411 Eigenvalues --- 0.34737 0.34799 0.34840 0.34944 0.35316 Eigenvalues --- 0.35976 0.35994 0.36082 0.36489 0.38884 Eigenvalues --- 0.48060 0.53089 0.56429 0.56635 0.73767 Eigenvalues --- 1.56664 En-DIIS/RFO-DIIS IScMMF= 0 using points: 26 25 24 23 22 RFO step: Lambda=-6.07118820D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.97719 -0.48603 -2.67177 2.79615 -0.61554 Iteration 1 RMS(Cart)= 0.00628459 RMS(Int)= 0.00004595 Iteration 2 RMS(Cart)= 0.00004171 RMS(Int)= 0.00001508 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001508 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77442 -0.00058 -0.00095 0.00007 -0.00088 2.77354 R2 2.77029 0.00036 0.00055 0.00007 0.00062 2.77091 R3 6.27251 0.00000 -0.00402 -0.00082 -0.00483 6.26768 R4 6.21758 0.00000 -0.00532 0.00064 -0.00470 6.21289 R5 7.13867 0.00005 0.00594 0.00117 0.00711 7.14577 R6 7.10823 -0.00004 -0.02025 -0.00039 -0.02063 7.08761 R7 7.30925 -0.00005 -0.00994 0.00078 -0.00916 7.30010 R8 2.56335 0.00002 0.00013 0.00001 0.00012 2.56347 R9 2.73905 -0.00004 -0.00001 -0.00005 -0.00005 2.73900 R10 2.05359 -0.00001 -0.00006 0.00003 -0.00003 2.05355 R11 2.76330 -0.00003 -0.00008 0.00001 -0.00006 2.76324 R12 2.05474 -0.00001 0.00000 -0.00001 -0.00002 2.05473 R13 2.82799 0.00004 -0.00026 0.00015 -0.00012 2.82787 R14 2.55636 0.00002 0.00011 -0.00005 0.00007 2.55643 R15 2.76206 -0.00002 0.00003 -0.00007 -0.00003 2.76202 R16 2.55560 0.00002 -0.00002 0.00005 0.00004 2.55564 R17 2.55583 0.00002 -0.00008 0.00014 0.00007 2.55590 R18 2.05409 -0.00001 -0.00002 0.00000 -0.00002 2.05407 R19 2.05197 0.00000 0.00002 -0.00001 0.00001 2.05198 R20 2.04998 0.00001 0.00005 -0.00003 0.00003 2.05001 R21 2.05256 0.00001 0.00001 0.00001 0.00002 2.05258 R22 2.05217 0.00001 0.00001 0.00000 0.00001 2.05218 R23 2.05013 0.00001 0.00003 0.00000 0.00002 2.05015 A1 2.06828 -0.00014 -0.00062 -0.00009 -0.00068 2.06760 A2 2.14773 0.00011 -0.00064 -0.00004 -0.00074 2.14699 A3 1.53121 0.00008 0.00887 0.00035 0.00922 1.54044 A4 1.82154 0.00009 0.00564 0.00041 0.00602 1.82756 A5 1.70128 0.00010 0.00047 0.00043 0.00091 1.70219 A6 0.69839 0.00000 -0.00035 -0.00007 -0.00043 0.69796 A7 1.73348 0.00002 0.00540 -0.00066 0.00477 1.73825 A8 1.62813 -0.00005 -0.00540 -0.00045 -0.00586 1.62227 A9 1.99898 -0.00006 0.00320 -0.00060 0.00256 2.00154 A10 1.24112 0.00002 -0.00759 -0.00047 -0.00804 1.23308 A11 2.10750 0.00000 -0.00015 0.00002 -0.00015 2.10736 A12 2.09759 -0.00005 -0.00022 -0.00014 -0.00037 2.09723 A13 2.07804 0.00004 0.00036 0.00012 0.00050 2.07854 A14 1.60293 -0.00003 -0.00571 0.00038 -0.00536 1.59757 A15 2.06619 -0.00005 0.00677 0.00018 0.00692 2.07312 A16 1.32934 0.00005 -0.00241 0.00031 -0.00206 1.32728 A17 2.12956 0.00001 0.00005 -0.00001 0.00004 2.12960 A18 2.10347 0.00001 -0.00001 -0.00006 -0.00008 2.10339 A19 2.04985 -0.00001 -0.00006 0.00007 0.00002 2.04987 A20 1.79536 0.00002 0.00453 -0.00010 0.00443 1.79979 A21 1.79744 -0.00001 -0.00155 0.00001 -0.00154 1.79589 A22 2.03858 0.00000 0.00005 -0.00005 0.00000 2.03858 A23 2.08447 -0.00002 -0.00030 0.00009 -0.00022 2.08425 A24 2.15945 0.00002 0.00023 -0.00005 0.00019 2.15964 A25 2.04136 -0.00001 -0.00004 -0.00006 -0.00012 2.04124 A26 2.15614 0.00005 0.00005 0.00002 0.00007 2.15621 A27 2.08513 -0.00003 0.00000 0.00003 0.00004 2.08517 A28 2.13354 0.00001 0.00004 -0.00001 0.00003 2.13357 A29 2.04538 0.00000 0.00004 0.00001 0.00005 2.04542 A30 2.10360 -0.00001 -0.00008 -0.00001 -0.00008 2.10352 A31 2.10195 -0.00001 0.00004 -0.00002 0.00002 2.10197 A32 2.07739 0.00002 0.00005 0.00006 0.00011 2.07749 A33 2.10382 -0.00001 -0.00009 -0.00004 -0.00013 2.10369 A34 2.14235 0.00000 -0.00006 -0.00001 -0.00008 2.14227 A35 2.10773 -0.00003 -0.00001 -0.00014 -0.00014 2.10759 A36 2.03306 0.00002 0.00007 0.00015 0.00022 2.03328 A37 2.10696 -0.00002 0.00000 -0.00012 -0.00012 2.10684 A38 2.14302 0.00000 -0.00014 0.00000 -0.00014 2.14289 A39 2.03310 0.00003 0.00013 0.00012 0.00025 2.03335 D1 0.27094 0.00006 -0.00942 0.00007 -0.00932 0.26162 D2 -1.82634 0.00002 -0.00948 0.00016 -0.00929 -1.83562 D3 -1.55221 -0.00001 0.00071 -0.00020 0.00050 -1.55170 D4 2.63370 -0.00005 0.00066 -0.00011 0.00054 2.63424 D5 -2.92227 0.00002 -0.01424 0.00021 -0.01405 -2.93632 D6 2.36189 -0.00003 -0.01768 0.00016 -0.01753 2.34435 D7 -1.65969 0.00000 -0.01597 0.00006 -0.01591 -1.67559 D8 0.07073 -0.00001 -0.01680 -0.00010 -0.01692 0.05381 D9 2.33234 0.00002 -0.01508 -0.00020 -0.01529 2.31705 D10 1.42137 -0.00002 -0.00329 -0.00010 -0.00342 1.41795 D11 -2.60020 0.00001 -0.00157 -0.00020 -0.00179 -2.60199 D12 1.21993 -0.00006 -0.00980 0.00036 -0.00945 1.21048 D13 0.01014 -0.00002 0.00040 -0.00040 0.00000 0.01014 D14 3.12441 -0.00002 -0.00053 -0.00034 -0.00087 3.12354 D15 -3.12039 0.00002 0.00112 0.00023 0.00135 -3.11904 D16 -0.00612 0.00002 0.00019 0.00028 0.00047 -0.00565 D17 1.45148 0.00002 0.00221 0.00086 0.00307 1.45455 D18 -1.69812 0.00002 0.00201 0.00068 0.00269 -1.69543 D19 1.76387 -0.00003 0.00658 0.00079 0.00737 1.77125 D20 -1.38572 -0.00003 0.00638 0.00061 0.00699 -1.37873 D21 0.04994 0.00002 -0.00012 0.00059 0.00047 0.05041 D22 -3.09966 0.00002 -0.00032 0.00041 0.00009 -3.09957 D23 -3.10260 -0.00002 -0.00084 -0.00002 -0.00086 -3.10346 D24 0.03099 -0.00002 -0.00104 -0.00020 -0.00125 0.02974 D25 -1.69761 0.00004 0.00081 0.00012 0.00097 -1.69665 D26 1.40580 0.00003 0.00036 -0.00019 0.00021 1.40600 D27 -0.12772 0.00001 -0.00049 -0.00034 -0.00083 -0.12855 D28 2.97569 0.00000 -0.00094 -0.00065 -0.00159 2.97410 D29 3.04039 0.00001 0.00041 -0.00039 0.00002 3.04042 D30 -0.13938 0.00001 -0.00003 -0.00070 -0.00074 -0.14012 D31 -0.90289 0.00001 0.00268 0.00109 0.00378 -0.89911 D32 2.27493 0.00001 0.00256 0.00138 0.00396 2.27888 D33 0.18383 0.00000 0.00030 0.00086 0.00116 0.18499 D34 -2.92153 0.00000 0.00018 0.00116 0.00133 -2.92020 D35 -2.91778 0.00001 0.00078 0.00119 0.00197 -2.91581 D36 0.26005 0.00000 0.00066 0.00148 0.00214 0.26218 D37 -1.97533 -0.00002 -0.00460 0.00006 -0.00455 -1.97988 D38 1.15584 -0.00002 -0.00476 0.00015 -0.00462 1.15122 D39 -3.06207 0.00001 0.00072 0.00024 0.00097 -3.06110 D40 0.06911 0.00001 0.00057 0.00033 0.00090 0.07001 D41 0.03855 0.00000 0.00024 -0.00009 0.00015 0.03870 D42 -3.11346 0.00000 0.00009 -0.00001 0.00008 -3.11339 D43 -0.13514 0.00000 -0.00005 -0.00071 -0.00076 -0.13590 D44 3.04553 -0.00001 -0.00001 -0.00056 -0.00057 3.04497 D45 2.97177 0.00001 0.00006 -0.00099 -0.00092 2.97085 D46 -0.13074 0.00000 0.00010 -0.00083 -0.00073 -0.13147 D47 -3.11388 0.00000 0.00003 -0.00001 0.00002 -3.11386 D48 0.04357 0.00000 0.00010 0.00019 0.00029 0.04386 D49 0.06480 -0.00001 -0.00009 0.00029 0.00020 0.06500 D50 -3.06093 0.00000 -0.00002 0.00049 0.00047 -3.06047 D51 0.01751 -0.00001 -0.00006 0.00000 -0.00006 0.01745 D52 -3.11596 -0.00001 0.00015 0.00018 0.00032 -3.11563 D53 3.11875 0.00000 -0.00009 -0.00017 -0.00026 3.11849 D54 -0.01472 0.00000 0.00011 0.00001 0.00013 -0.01459 Item Value Threshold Converged? Maximum Force 0.000578 0.000450 NO RMS Force 0.000071 0.000300 YES Maximum Displacement 0.033752 0.001800 NO RMS Displacement 0.006289 0.001200 NO Predicted change in Energy=-2.775163D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.095513 0.573627 -0.835065 2 8 0 -3.294955 0.903831 -0.056326 3 8 0 -1.973147 -0.777788 -1.390715 4 6 0 -0.306348 -0.443080 1.766050 5 6 0 0.257001 0.751033 1.454759 6 6 0 1.408167 0.855158 0.559141 7 6 0 2.048242 -0.427946 0.131015 8 6 0 1.332356 -1.662746 0.445740 9 6 0 0.226876 -1.677416 1.224853 10 1 0 -1.174401 -0.483735 2.418534 11 1 0 -0.156248 1.676075 1.849441 12 1 0 1.745891 -2.589643 0.056710 13 1 0 -0.269487 -2.613978 1.460582 14 6 0 1.807281 2.074066 0.128967 15 1 0 2.606501 2.209120 -0.592030 16 1 0 1.324179 2.976737 0.491710 17 6 0 3.251465 -0.494407 -0.482815 18 1 0 3.661768 -1.449491 -0.797133 19 1 0 3.861864 0.381601 -0.675215 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.467696 0.000000 3 O 1.466302 2.521034 0.000000 4 C 3.316715 3.750600 3.585445 0.000000 5 C 3.287718 3.863046 3.925249 1.356529 0.000000 6 C 3.781381 4.743472 4.231044 2.466093 1.462243 7 C 4.371173 5.509853 4.313887 2.866646 2.520086 8 C 4.288602 5.315205 3.883564 2.432315 2.828576 9 C 3.834572 4.550555 3.534208 1.449416 2.439494 10 H 3.542931 3.542178 3.903183 1.086694 2.121892 11 H 3.490374 3.752305 4.452098 2.126101 1.087314 12 H 5.055484 6.134107 4.382819 3.426553 3.915540 13 H 4.331881 4.881542 3.795254 2.192594 3.405954 14 C 4.290976 5.237996 4.973343 3.671987 2.431359 15 H 4.984259 6.067780 5.525640 4.591230 3.440278 16 H 4.385152 5.092512 5.339695 3.997212 2.649545 17 C 5.463968 6.707651 5.310477 4.209283 3.777847 18 H 6.102518 7.381254 5.705768 4.829980 4.637430 19 H 5.962614 7.202487 5.991951 4.900394 4.203368 6 7 8 9 10 6 C 0.000000 7 C 1.496444 0.000000 8 C 2.521597 1.461601 0.000000 9 C 2.872726 2.464758 1.352523 0.000000 10 H 3.452482 3.952376 3.400855 2.193929 0.000000 11 H 2.187732 3.498524 3.915872 3.432608 2.454645 12 H 3.497593 2.184004 1.086965 2.122292 4.305945 13 H 3.957528 3.452296 2.121473 1.085860 2.504890 14 C 1.352804 2.513589 3.780167 4.215717 4.546965 15 H 2.143458 2.790800 4.206158 4.906001 5.532647 16 H 2.124311 3.499462 4.639718 4.837635 4.682992 17 C 2.510926 1.352387 2.431093 3.669303 5.292091 18 H 3.497085 2.123318 2.648843 3.992350 5.887420 19 H 2.787207 2.143501 3.440102 4.589439 5.973613 11 12 13 14 15 11 H 0.000000 12 H 5.002837 0.000000 13 H 4.309129 2.456257 0.000000 14 C 2.640809 4.664673 5.297539 0.000000 15 H 3.725279 4.918297 5.978863 1.084817 0.000000 16 H 2.393077 5.599255 5.893605 1.086179 1.846098 17 C 4.665075 2.635879 4.546040 3.009485 2.781540 18 H 5.599175 2.387379 4.680606 4.088060 3.813278 19 H 4.918819 3.720396 5.532014 2.780730 2.218712 16 17 18 19 16 H 0.000000 17 C 4.088150 0.000000 18 H 5.168842 1.085969 0.000000 19 H 3.812649 1.084893 1.846022 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 16 0 2.220732 -0.366416 -0.575866 2 8 0 3.313361 -0.436860 0.401545 3 8 0 2.036347 0.877803 -1.329499 4 6 0 -0.054344 0.720317 1.579045 5 6 0 -0.425334 -0.566833 1.365076 6 6 0 -1.403850 -0.931692 0.341582 7 6 0 -2.108587 0.193007 -0.349605 8 6 0 -1.592973 1.540674 -0.116771 9 6 0 -0.631137 1.797106 0.798889 10 1 0 0.691314 0.955373 2.333793 11 1 0 0.022015 -1.373362 1.940960 12 1 0 -2.041691 2.349689 -0.687420 13 1 0 -0.285345 2.812770 0.966062 14 6 0 -1.592347 -2.236342 0.037550 15 1 0 -2.249225 -2.563671 -0.761322 16 1 0 -1.073961 -3.015632 0.588702 17 6 0 -3.201184 0.023982 -1.128459 18 1 0 -3.661527 0.870401 -1.629447 19 1 0 -3.672415 -0.941764 -1.277686 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4998639 0.6013590 0.5573584 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 651.7231567786 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= 5.10D-04 NBF= 185 NBsUse= 185 1.00D-06 EigRej= -1.00D+00 NBFU= 185 Initial guess from the checkpoint file: "H:\Trans_states_complab\tut_ex3_xyl_chel\extra_endo_reactants_B3LYPmin.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.001944 -0.000102 -0.000110 Ang= 0.22 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) = -858.197633847 A.U. after 12 cycles NFock= 12 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 16 -0.000021935 0.000006834 0.000055424 2 8 0.000096131 -0.000044462 -0.000031633 3 8 -0.000039741 -0.000005842 -0.000001336 4 6 0.000028382 -0.000037299 0.000034968 5 6 -0.000045776 0.000026747 -0.000041213 6 6 -0.000024008 0.000048100 0.000000782 7 6 -0.000007816 -0.000024522 0.000000645 8 6 0.000009825 0.000009014 -0.000000393 9 6 -0.000029652 0.000011646 -0.000022193 10 1 -0.000009566 0.000015074 -0.000013015 11 1 0.000017069 0.000002818 0.000009066 12 1 -0.000004435 -0.000000791 0.000000831 13 1 0.000002812 0.000000652 -0.000004813 14 6 0.000030961 -0.000005745 0.000006339 15 1 0.000008039 -0.000004430 0.000006215 16 1 -0.000009332 -0.000000186 -0.000001313 17 6 0.000007163 0.000004515 0.000000001 18 1 -0.000004150 -0.000005552 0.000002233 19 1 -0.000003970 0.000003428 -0.000000596 ------------------------------------------------------------------- Cartesian Forces: Max 0.000096131 RMS 0.000024032 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000078312 RMS 0.000012120 Search for a local minimum. Step number 27 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 16 17 18 19 20 21 22 23 24 25 26 27 DE= -2.03D-06 DEPred=-2.78D-07 R= 7.30D+00 TightC=F SS= 1.41D+00 RLast= 5.23D-02 DXNew= 2.0533D+00 1.5691D-01 Trust test= 7.30D+00 RLast= 5.23D-02 DXMaxT set to 1.22D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00052 0.00077 0.00199 0.00534 0.01064 Eigenvalues --- 0.01403 0.01725 0.01803 0.01946 0.02109 Eigenvalues --- 0.02433 0.02731 0.02824 0.02837 0.02880 Eigenvalues --- 0.03279 0.04348 0.04650 0.07308 0.08190 Eigenvalues --- 0.09899 0.13634 0.14712 0.15896 0.15948 Eigenvalues --- 0.15995 0.16000 0.16010 0.16078 0.18392 Eigenvalues --- 0.19684 0.21230 0.27127 0.28930 0.33281 Eigenvalues --- 0.34736 0.34795 0.34835 0.34941 0.35304 Eigenvalues --- 0.35975 0.35994 0.36077 0.36477 0.38854 Eigenvalues --- 0.48033 0.53037 0.56429 0.56639 0.66823 Eigenvalues --- 0.97331 En-DIIS/RFO-DIIS IScMMF= 0 using points: 27 26 25 24 23 RFO step: Lambda=-4.07390146D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.98664 0.37059 -1.31056 1.33844 -0.38512 Iteration 1 RMS(Cart)= 0.00098951 RMS(Int)= 0.00000253 Iteration 2 RMS(Cart)= 0.00000125 RMS(Int)= 0.00000222 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000222 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77354 -0.00008 -0.00021 0.00005 -0.00016 2.77339 R2 2.77091 0.00000 0.00011 -0.00002 0.00008 2.77099 R3 6.26768 -0.00001 0.00051 -0.00137 -0.00086 6.26682 R4 6.21289 0.00000 -0.00033 -0.00166 -0.00199 6.21089 R5 7.14577 0.00001 0.00033 -0.00091 -0.00058 7.14519 R6 7.08761 -0.00002 -0.00303 -0.00244 -0.00547 7.08213 R7 7.30010 -0.00002 -0.00194 -0.00245 -0.00439 7.29571 R8 2.56347 0.00002 0.00001 0.00003 0.00004 2.56351 R9 2.73900 -0.00001 -0.00001 -0.00004 -0.00005 2.73895 R10 2.05355 0.00000 -0.00001 0.00000 -0.00001 2.05355 R11 2.76324 -0.00001 0.00003 -0.00003 -0.00001 2.76323 R12 2.05473 0.00000 0.00000 0.00000 0.00000 2.05472 R13 2.82787 0.00001 0.00000 0.00004 0.00004 2.82791 R14 2.55643 0.00000 0.00001 -0.00001 0.00000 2.55643 R15 2.76202 -0.00001 0.00000 -0.00003 -0.00003 2.76200 R16 2.55564 0.00000 0.00002 -0.00001 0.00000 2.55565 R17 2.55590 0.00000 0.00001 -0.00001 0.00000 2.55590 R18 2.05407 0.00000 0.00000 0.00000 0.00000 2.05406 R19 2.05198 0.00000 0.00000 0.00000 0.00000 2.05198 R20 2.05001 0.00000 0.00002 -0.00002 0.00000 2.05000 R21 2.05258 0.00000 0.00000 0.00000 0.00000 2.05258 R22 2.05218 0.00000 0.00000 -0.00001 0.00000 2.05218 R23 2.05015 0.00000 0.00001 -0.00001 0.00000 2.05015 A1 2.06760 -0.00003 -0.00009 -0.00003 -0.00011 2.06749 A2 2.14699 0.00001 -0.00039 -0.00034 -0.00074 2.14625 A3 1.54044 0.00002 0.00155 0.00009 0.00164 1.54208 A4 1.82756 0.00002 0.00099 0.00015 0.00114 1.82869 A5 1.70219 0.00003 0.00018 0.00010 0.00028 1.70246 A6 0.69796 0.00000 -0.00003 0.00011 0.00008 0.69805 A7 1.73825 -0.00001 0.00047 0.00020 0.00067 1.73893 A8 1.62227 -0.00001 -0.00024 -0.00021 -0.00046 1.62181 A9 2.00154 -0.00002 0.00012 0.00029 0.00041 2.00195 A10 1.23308 0.00000 -0.00060 -0.00038 -0.00097 1.23210 A11 2.10736 0.00000 -0.00002 0.00002 0.00000 2.10736 A12 2.09723 -0.00001 -0.00007 -0.00002 -0.00009 2.09713 A13 2.07854 0.00001 0.00008 0.00000 0.00009 2.07862 A14 1.59757 0.00001 -0.00044 -0.00021 -0.00066 1.59690 A15 2.07312 -0.00001 0.00065 0.00046 0.00111 2.07422 A16 1.32728 0.00002 0.00004 -0.00026 -0.00021 1.32706 A17 2.12960 0.00000 0.00002 0.00002 0.00004 2.12964 A18 2.10339 0.00001 0.00000 0.00000 0.00000 2.10338 A19 2.04987 -0.00001 -0.00002 -0.00001 -0.00003 2.04984 A20 1.79979 -0.00001 0.00031 0.00008 0.00039 1.80018 A21 1.79589 0.00002 -0.00008 0.00028 0.00020 1.79609 A22 2.03858 -0.00001 0.00001 -0.00002 -0.00001 2.03857 A23 2.08425 0.00002 -0.00003 0.00002 -0.00001 2.08425 A24 2.15964 -0.00001 0.00002 0.00000 0.00002 2.15967 A25 2.04124 0.00001 0.00001 0.00001 0.00002 2.04126 A26 2.15621 -0.00001 0.00002 0.00000 0.00002 2.15623 A27 2.08517 0.00000 -0.00002 -0.00001 -0.00003 2.08514 A28 2.13357 0.00000 0.00002 0.00003 0.00004 2.13361 A29 2.04542 0.00000 -0.00001 0.00001 0.00001 2.04543 A30 2.10352 -0.00001 -0.00001 -0.00004 -0.00004 2.10347 A31 2.10197 0.00000 0.00001 -0.00002 -0.00002 2.10195 A32 2.07749 0.00001 0.00002 0.00004 0.00005 2.07755 A33 2.10369 0.00000 -0.00002 -0.00001 -0.00004 2.10366 A34 2.14227 0.00000 0.00000 0.00001 0.00001 2.14228 A35 2.10759 0.00000 -0.00003 -0.00002 -0.00005 2.10753 A36 2.03328 0.00001 0.00003 0.00001 0.00004 2.03333 A37 2.10684 -0.00001 -0.00001 -0.00004 -0.00006 2.10679 A38 2.14289 0.00000 -0.00002 0.00003 0.00001 2.14290 A39 2.03335 0.00001 0.00003 0.00001 0.00005 2.03340 D1 0.26162 0.00002 -0.00153 0.00001 -0.00152 0.26010 D2 -1.83562 0.00001 -0.00163 0.00002 -0.00161 -1.83724 D3 -1.55170 -0.00001 0.00009 0.00000 0.00009 -1.55161 D4 2.63424 -0.00002 -0.00001 0.00001 0.00000 2.63424 D5 -2.93632 0.00001 -0.00216 -0.00010 -0.00226 -2.93859 D6 2.34435 0.00000 -0.00266 -0.00040 -0.00306 2.34129 D7 -1.67559 0.00000 -0.00253 -0.00022 -0.00274 -1.67834 D8 0.05381 0.00000 -0.00242 -0.00020 -0.00262 0.05119 D9 2.31705 0.00000 -0.00229 -0.00001 -0.00231 2.31475 D10 1.41795 -0.00001 -0.00017 -0.00013 -0.00031 1.41765 D11 -2.60199 -0.00001 -0.00004 0.00005 0.00001 -2.60199 D12 1.21048 0.00000 -0.00159 -0.00013 -0.00172 1.20876 D13 0.01014 -0.00001 -0.00013 -0.00021 -0.00035 0.00979 D14 3.12354 0.00000 0.00004 -0.00008 -0.00004 3.12350 D15 -3.11904 0.00000 -0.00004 -0.00001 -0.00005 -3.11910 D16 -0.00565 0.00001 0.00013 0.00012 0.00025 -0.00539 D17 1.45455 0.00001 -0.00007 0.00002 -0.00006 1.45449 D18 -1.69543 0.00001 -0.00008 0.00000 -0.00008 -1.69551 D19 1.77125 0.00000 0.00057 0.00020 0.00077 1.77202 D20 -1.37873 0.00000 0.00056 0.00018 0.00074 -1.37799 D21 0.05041 0.00001 0.00003 0.00009 0.00012 0.05053 D22 -3.09957 0.00001 0.00002 0.00007 0.00009 -3.09948 D23 -3.10346 0.00000 -0.00006 -0.00011 -0.00017 -3.10364 D24 0.02974 -0.00001 -0.00007 -0.00013 -0.00020 0.02954 D25 -1.69665 0.00002 0.00047 0.00005 0.00053 -1.69612 D26 1.40600 0.00002 0.00052 0.00019 0.00071 1.40672 D27 -0.12855 0.00001 0.00027 0.00028 0.00055 -0.12800 D28 2.97410 0.00001 0.00032 0.00041 0.00073 2.97483 D29 3.04042 0.00000 0.00010 0.00015 0.00025 3.04066 D30 -0.14012 0.00000 0.00015 0.00028 0.00043 -0.13969 D31 -0.89911 0.00001 -0.00019 0.00009 -0.00010 -0.89921 D32 2.27888 0.00001 -0.00032 0.00000 -0.00033 2.27856 D33 0.18499 0.00000 -0.00031 -0.00021 -0.00052 0.18448 D34 -2.92020 0.00000 -0.00044 -0.00031 -0.00075 -2.92095 D35 -2.91581 0.00000 -0.00035 -0.00036 -0.00071 -2.91651 D36 0.26218 -0.00001 -0.00048 -0.00045 -0.00094 0.26125 D37 -1.97988 0.00000 -0.00045 -0.00053 -0.00098 -1.98086 D38 1.15122 0.00000 -0.00042 -0.00044 -0.00086 1.15037 D39 -3.06110 -0.00001 -0.00014 -0.00033 -0.00047 -3.06157 D40 0.07001 -0.00001 -0.00011 -0.00024 -0.00035 0.06966 D41 0.03870 -0.00001 -0.00010 -0.00018 -0.00028 0.03842 D42 -3.11339 0.00000 -0.00007 -0.00009 -0.00016 -3.11354 D43 -0.13590 0.00000 0.00022 0.00010 0.00032 -0.13558 D44 3.04497 0.00000 0.00010 0.00004 0.00014 3.04511 D45 2.97085 0.00000 0.00035 0.00019 0.00054 2.97139 D46 -0.13147 0.00000 0.00024 0.00012 0.00036 -0.13111 D47 -3.11386 0.00000 -0.00002 -0.00005 -0.00007 -3.11393 D48 0.04386 0.00000 -0.00014 -0.00002 -0.00016 0.04370 D49 0.06500 0.00000 -0.00016 -0.00014 -0.00030 0.06470 D50 -3.06047 0.00000 -0.00028 -0.00012 -0.00039 -3.06086 D51 0.01745 0.00000 -0.00008 -0.00003 -0.00011 0.01733 D52 -3.11563 0.00000 -0.00007 -0.00002 -0.00009 -3.11572 D53 3.11849 0.00000 0.00004 0.00003 0.00008 3.11857 D54 -0.01459 0.00000 0.00005 0.00005 0.00010 -0.01449 Item Value Threshold Converged? Maximum Force 0.000078 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.005203 0.001800 NO RMS Displacement 0.000990 0.001200 YES Predicted change in Energy=-1.230271D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.095628 0.574306 -0.834531 2 8 0 -3.294366 0.901584 -0.053629 3 8 0 -1.972867 -0.775765 -1.393469 4 6 0 -0.306581 -0.443017 1.765842 5 6 0 0.256568 0.751112 1.454152 6 6 0 1.408061 0.855146 0.558953 7 6 0 2.048257 -0.428032 0.131149 8 6 0 1.332563 -1.662825 0.446276 9 6 0 0.226931 -1.677430 1.225173 10 1 0 -1.174851 -0.483478 2.418044 11 1 0 -0.156930 1.676219 1.848419 12 1 0 1.746257 -2.589795 0.057593 13 1 0 -0.269278 -2.614021 1.461106 14 6 0 1.807490 2.074035 0.129017 15 1 0 2.607266 2.209070 -0.591363 16 1 0 1.324130 2.976695 0.491448 17 6 0 3.251325 -0.494548 -0.482986 18 1 0 3.661672 -1.449726 -0.796956 19 1 0 3.861473 0.381489 -0.676035 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.467614 0.000000 3 O 1.466347 2.520918 0.000000 4 C 3.316259 3.747704 3.587266 0.000000 5 C 3.286663 3.860722 3.925644 1.356551 0.000000 6 C 3.781071 4.742386 4.231134 2.466132 1.462238 7 C 4.371384 5.508688 4.314489 2.866655 2.520093 8 C 4.289256 5.313621 3.885538 2.432279 2.828546 9 C 3.834967 4.548206 3.536862 1.449391 2.439492 10 H 3.542030 3.538348 3.905111 1.086691 2.121853 11 H 3.488693 3.749846 4.451931 2.126117 1.087313 12 H 5.056431 6.132697 4.384993 3.426502 3.915509 13 H 4.332543 4.879042 3.798684 2.192604 3.405977 14 C 4.290914 5.238028 4.972969 3.672062 2.431351 15 H 4.984856 6.068603 5.525417 4.591349 3.440285 16 H 4.384567 5.092513 5.338918 3.997215 2.649473 17 C 5.464058 6.706683 5.310390 4.209344 3.777928 18 H 6.102837 7.380220 5.705969 4.829952 4.637447 19 H 5.962327 7.201661 5.991116 4.900536 4.203530 6 7 8 9 10 6 C 0.000000 7 C 1.496467 0.000000 8 C 2.521621 1.461586 0.000000 9 C 2.872778 2.464774 1.352522 0.000000 10 H 3.452473 3.952390 3.400861 2.193959 0.000000 11 H 2.187711 3.498534 3.915841 3.432600 2.454573 12 H 3.497622 2.183995 1.086964 2.122264 4.305946 13 H 3.957583 3.452289 2.121450 1.085859 2.504996 14 C 1.352804 2.513625 3.780255 4.215828 4.546964 15 H 2.143462 2.790846 4.206320 4.906187 5.532699 16 H 2.124281 3.499477 4.639747 4.837672 4.682892 17 C 2.510962 1.352390 2.431058 3.669329 5.292176 18 H 3.497097 2.123286 2.648733 3.992280 5.887429 19 H 2.787253 2.143507 3.440085 4.589514 5.973781 11 12 13 14 15 11 H 0.000000 12 H 5.002804 0.000000 13 H 4.309152 2.456178 0.000000 14 C 2.640748 4.664778 5.297668 0.000000 15 H 3.725218 4.918494 5.979075 1.084815 0.000000 16 H 2.392937 5.599306 5.893665 1.086181 1.846122 17 C 4.665177 2.635814 4.546020 3.009455 2.781385 18 H 5.599220 2.387222 4.680469 4.088068 3.813243 19 H 4.919020 3.720333 5.532048 2.780587 2.218165 16 17 18 19 16 H 0.000000 17 C 4.088169 0.000000 18 H 5.168877 1.085968 0.000000 19 H 3.812639 1.084892 1.846047 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 16 0 2.220785 -0.367219 -0.575439 2 8 0 3.312189 -0.434147 0.403463 3 8 0 2.036582 0.874858 -1.332729 4 6 0 -0.053830 0.721095 1.578458 5 6 0 -0.424598 -0.566193 1.364796 6 6 0 -1.403651 -0.931438 0.341961 7 6 0 -2.108651 0.193032 -0.349383 8 6 0 -1.593245 1.540824 -0.116897 9 6 0 -0.631094 1.797617 0.798330 10 1 0 0.692210 0.956310 2.332775 11 1 0 0.023138 -1.372532 1.940644 12 1 0 -2.042251 2.349663 -0.687565 13 1 0 -0.285458 2.813392 0.965143 14 6 0 -1.592548 -2.236225 0.038766 15 1 0 -2.250180 -2.563910 -0.759336 16 1 0 -1.073792 -3.015248 0.589951 17 6 0 -3.201160 0.023678 -1.128293 18 1 0 -3.661672 0.869990 -1.629304 19 1 0 -3.672068 -0.942213 -1.277591 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4998045 0.6013578 0.5574633 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 651.7337011980 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= 5.10D-04 NBF= 185 NBsUse= 185 1.00D-06 EigRej= -1.00D+00 NBFU= 185 Initial guess from the checkpoint file: "H:\Trans_states_complab\tut_ex3_xyl_chel\extra_endo_reactants_B3LYPmin.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000368 -0.000022 0.000008 Ang= 0.04 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) = -858.197634008 A.U. after 9 cycles NFock= 9 Conv=0.47D-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 16 0.000034943 -0.000070861 -0.000011094 2 8 0.000020334 -0.000008063 0.000016995 3 8 -0.000024931 0.000038070 0.000017580 4 6 0.000012061 -0.000002117 0.000019739 5 6 -0.000037723 0.000011072 -0.000033023 6 6 -0.000017886 0.000038865 -0.000000021 7 6 -0.000003535 -0.000011146 -0.000008270 8 6 0.000004851 0.000002366 0.000000368 9 6 -0.000016952 0.000001723 -0.000017859 10 1 -0.000008198 0.000006531 -0.000010232 11 1 0.000015048 0.000001258 0.000010793 12 1 -0.000001026 -0.000000211 -0.000000495 13 1 -0.000001187 0.000002181 -0.000002149 14 6 0.000023814 -0.000007711 0.000014180 15 1 0.000001727 0.000001015 0.000001830 16 1 -0.000002517 0.000001512 -0.000002618 17 6 -0.000000326 -0.000000997 0.000004886 18 1 0.000000114 -0.000001947 -0.000001013 19 1 0.000001389 -0.000001538 0.000000401 ------------------------------------------------------------------- Cartesian Forces: Max 0.000070861 RMS 0.000017177 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000044054 RMS 0.000008182 Search for a local minimum. Step number 28 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 16 17 18 19 20 21 22 23 24 25 26 27 28 DE= -1.62D-07 DEPred=-1.23D-07 R= 1.31D+00 Trust test= 1.31D+00 RLast= 1.07D-02 DXMaxT set to 1.22D+00 ITU= 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00046 0.00081 0.00211 0.00549 0.01129 Eigenvalues --- 0.01418 0.01452 0.01743 0.01912 0.02105 Eigenvalues --- 0.02266 0.02591 0.02825 0.02840 0.02882 Eigenvalues --- 0.03030 0.03339 0.04641 0.07207 0.08175 Eigenvalues --- 0.09844 0.13479 0.14336 0.15873 0.15945 Eigenvalues --- 0.15995 0.16000 0.16015 0.16035 0.17847 Eigenvalues --- 0.19690 0.21226 0.27034 0.28864 0.33196 Eigenvalues --- 0.34734 0.34786 0.34832 0.34938 0.35249 Eigenvalues --- 0.35971 0.35994 0.36061 0.36464 0.38884 Eigenvalues --- 0.48036 0.53070 0.56424 0.56638 0.61819 Eigenvalues --- 0.90848 En-DIIS/RFO-DIIS IScMMF= 0 using points: 28 27 26 25 24 RFO step: Lambda=-3.00247529D-08. DidBck=F Rises=F RFO-DIIS coefs: 2.23322 -0.99827 -0.61200 0.81804 -0.44099 Iteration 1 RMS(Cart)= 0.00107311 RMS(Int)= 0.00000306 Iteration 2 RMS(Cart)= 0.00000118 RMS(Int)= 0.00000280 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000280 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77339 0.00001 -0.00016 0.00001 -0.00015 2.77324 R2 2.77099 -0.00004 0.00011 -0.00001 0.00010 2.77109 R3 6.26682 -0.00002 -0.00154 -0.00078 -0.00232 6.26450 R4 6.21089 0.00000 -0.00204 0.00062 -0.00141 6.20949 R5 7.14519 0.00001 0.00030 0.00008 0.00038 7.14557 R6 7.08213 -0.00002 -0.00622 -0.00135 -0.00757 7.07456 R7 7.29571 -0.00001 -0.00472 -0.00023 -0.00496 7.29075 R8 2.56351 0.00001 0.00006 -0.00001 0.00005 2.56356 R9 2.73895 0.00000 -0.00008 0.00003 -0.00005 2.73890 R10 2.05355 0.00000 0.00000 0.00000 -0.00001 2.05354 R11 2.76323 0.00000 -0.00003 0.00001 -0.00002 2.76321 R12 2.05472 0.00000 0.00000 0.00000 -0.00001 2.05472 R13 2.82791 0.00001 0.00007 0.00000 0.00007 2.82798 R14 2.55643 0.00000 -0.00001 0.00001 0.00000 2.55643 R15 2.76200 0.00000 -0.00005 0.00001 -0.00004 2.76196 R16 2.55565 0.00000 0.00000 0.00001 0.00001 2.55566 R17 2.55590 0.00000 0.00001 0.00001 0.00003 2.55592 R18 2.05406 0.00000 -0.00001 0.00000 0.00000 2.05406 R19 2.05198 0.00000 0.00000 0.00000 -0.00001 2.05197 R20 2.05000 0.00000 -0.00001 0.00001 0.00000 2.05000 R21 2.05258 0.00000 0.00001 0.00000 0.00001 2.05259 R22 2.05218 0.00000 0.00000 0.00001 0.00000 2.05219 R23 2.05015 0.00000 -0.00001 0.00000 0.00000 2.05014 A1 2.06749 -0.00001 -0.00015 0.00000 -0.00016 2.06733 A2 2.14625 -0.00001 -0.00097 -0.00037 -0.00132 2.14492 A3 1.54208 0.00001 0.00127 0.00041 0.00168 1.54376 A4 1.82869 0.00001 0.00089 0.00048 0.00138 1.83007 A5 1.70246 0.00002 0.00020 0.00050 0.00069 1.70316 A6 0.69805 0.00000 0.00003 0.00002 0.00004 0.69809 A7 1.73893 -0.00002 0.00066 -0.00077 -0.00011 1.73882 A8 1.62181 0.00000 -0.00078 0.00011 -0.00066 1.62114 A9 2.00195 -0.00001 0.00047 -0.00063 -0.00014 2.00180 A10 1.23210 0.00000 -0.00130 0.00004 -0.00127 1.23084 A11 2.10736 0.00000 0.00001 -0.00002 -0.00001 2.10735 A12 2.09713 0.00000 -0.00012 0.00000 -0.00012 2.09702 A13 2.07862 0.00000 0.00011 0.00002 0.00012 2.07875 A14 1.59690 0.00002 -0.00065 0.00065 0.00000 1.59690 A15 2.07422 0.00000 0.00150 -0.00019 0.00131 2.07553 A16 1.32706 0.00001 -0.00025 0.00051 0.00026 1.32732 A17 2.12964 0.00001 0.00002 0.00001 0.00003 2.12967 A18 2.10338 0.00000 0.00001 -0.00003 -0.00001 2.10337 A19 2.04984 -0.00001 -0.00002 0.00001 -0.00001 2.04984 A20 1.80018 -0.00002 0.00070 -0.00060 0.00009 1.80027 A21 1.79609 0.00002 0.00015 0.00038 0.00053 1.79662 A22 2.03857 -0.00001 -0.00004 -0.00001 -0.00005 2.03852 A23 2.08425 0.00001 0.00004 0.00000 0.00004 2.08429 A24 2.15967 0.00000 0.00001 0.00000 0.00001 2.15968 A25 2.04126 0.00000 0.00000 -0.00002 -0.00002 2.04124 A26 2.15623 0.00000 0.00001 0.00001 0.00002 2.15625 A27 2.08514 -0.00001 0.00000 0.00000 0.00000 2.08514 A28 2.13361 0.00000 0.00002 -0.00001 0.00002 2.13363 A29 2.04543 0.00000 0.00004 0.00000 0.00004 2.04547 A30 2.10347 0.00000 -0.00006 0.00001 -0.00006 2.10342 A31 2.10195 0.00000 -0.00003 0.00001 -0.00002 2.10193 A32 2.07755 0.00000 0.00008 -0.00001 0.00007 2.07762 A33 2.10366 0.00000 -0.00005 0.00000 -0.00005 2.10360 A34 2.14228 0.00000 -0.00002 0.00001 -0.00001 2.14227 A35 2.10753 0.00000 -0.00007 0.00001 -0.00007 2.10747 A36 2.03333 0.00000 0.00009 -0.00002 0.00008 2.03341 A37 2.10679 0.00000 -0.00009 0.00001 -0.00007 2.10671 A38 2.14290 0.00000 -0.00001 0.00000 -0.00001 2.14289 A39 2.03340 0.00000 0.00010 -0.00001 0.00008 2.03348 D1 0.26010 0.00001 -0.00122 0.00013 -0.00110 0.25900 D2 -1.83724 0.00001 -0.00126 0.00020 -0.00106 -1.83830 D3 -1.55161 -0.00001 0.00003 -0.00015 -0.00012 -1.55173 D4 2.63424 -0.00001 0.00000 -0.00008 -0.00008 2.63416 D5 -2.93859 0.00001 -0.00189 0.00026 -0.00163 -2.94022 D6 2.34129 0.00001 -0.00317 0.00049 -0.00268 2.33861 D7 -1.67834 0.00001 -0.00274 0.00038 -0.00236 -1.68070 D8 0.05119 0.00000 -0.00243 0.00028 -0.00215 0.04904 D9 2.31475 0.00000 -0.00200 0.00017 -0.00183 2.31292 D10 1.41765 0.00000 -0.00063 0.00033 -0.00030 1.41734 D11 -2.60199 0.00000 -0.00020 0.00022 0.00002 -2.60197 D12 1.20876 0.00001 -0.00144 0.00047 -0.00097 1.20779 D13 0.00979 -0.00001 -0.00054 -0.00001 -0.00055 0.00925 D14 3.12350 0.00000 -0.00007 -0.00015 -0.00021 3.12328 D15 -3.11910 0.00000 -0.00012 0.00013 0.00001 -3.11909 D16 -0.00539 0.00001 0.00035 -0.00001 0.00034 -0.00505 D17 1.45449 0.00001 0.00060 0.00020 0.00080 1.45530 D18 -1.69551 0.00000 0.00047 0.00020 0.00067 -1.69485 D19 1.77202 0.00001 0.00141 0.00013 0.00154 1.77355 D20 -1.37799 0.00000 0.00127 0.00013 0.00140 -1.37659 D21 0.05053 0.00001 0.00052 0.00002 0.00054 0.05107 D22 -3.09948 0.00001 0.00038 0.00002 0.00040 -3.09908 D23 -3.10364 0.00000 0.00010 -0.00011 -0.00001 -3.10365 D24 0.02954 -0.00001 -0.00003 -0.00012 -0.00015 0.02939 D25 -1.69612 0.00001 0.00021 0.00058 0.00078 -1.69533 D26 1.40672 0.00001 0.00036 0.00053 0.00089 1.40761 D27 -0.12800 0.00001 0.00023 -0.00011 0.00012 -0.12788 D28 2.97483 0.00001 0.00039 -0.00015 0.00023 2.97506 D29 3.04066 0.00000 -0.00023 0.00003 -0.00020 3.04046 D30 -0.13969 0.00000 -0.00007 -0.00001 -0.00009 -0.13978 D31 -0.89921 0.00001 0.00074 0.00024 0.00098 -0.89822 D32 2.27856 0.00001 0.00060 0.00030 0.00090 2.27946 D33 0.18448 0.00000 0.00011 0.00020 0.00031 0.18478 D34 -2.92095 0.00000 -0.00003 0.00026 0.00023 -2.92072 D35 -2.91651 0.00000 -0.00006 0.00025 0.00019 -2.91633 D36 0.26125 0.00000 -0.00020 0.00030 0.00011 0.26136 D37 -1.98086 0.00000 -0.00131 0.00054 -0.00077 -1.98162 D38 1.15037 0.00000 -0.00119 0.00049 -0.00070 1.14967 D39 -3.06157 -0.00001 -0.00041 0.00011 -0.00030 -3.06187 D40 0.06966 -0.00001 -0.00030 0.00006 -0.00024 0.06942 D41 0.03842 0.00000 -0.00024 0.00006 -0.00018 0.03824 D42 -3.11354 0.00000 -0.00013 0.00001 -0.00012 -3.11366 D43 -0.13558 0.00000 -0.00013 -0.00020 -0.00033 -0.13591 D44 3.04511 0.00000 -0.00023 -0.00012 -0.00035 3.04475 D45 2.97139 0.00000 0.00000 -0.00025 -0.00025 2.97114 D46 -0.13111 0.00000 -0.00010 -0.00018 -0.00027 -0.13139 D47 -3.11393 0.00000 -0.00005 0.00010 0.00005 -3.11387 D48 0.04370 0.00000 0.00001 0.00001 0.00002 0.04372 D49 0.06470 0.00000 -0.00019 0.00016 -0.00003 0.06467 D50 -3.06086 0.00000 -0.00013 0.00007 -0.00006 -3.06093 D51 0.01733 0.00000 -0.00017 0.00008 -0.00009 0.01725 D52 -3.11572 0.00000 -0.00003 0.00009 0.00005 -3.11566 D53 3.11857 0.00000 -0.00007 0.00001 -0.00006 3.11851 D54 -0.01449 0.00000 0.00007 0.00001 0.00008 -0.01441 Item Value Threshold Converged? Maximum Force 0.000044 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.007061 0.001800 NO RMS Displacement 0.001073 0.001200 YES Predicted change in Energy=-1.366310D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.096165 0.573806 -0.833598 2 8 0 -3.293635 0.898664 -0.049892 3 8 0 -1.973521 -0.775274 -1.395081 4 6 0 -0.306806 -0.442614 1.765348 5 6 0 0.256428 0.751475 1.453541 6 6 0 1.408168 0.855360 0.558659 7 6 0 2.048405 -0.427960 0.131212 8 6 0 1.332326 -1.662597 0.445973 9 6 0 0.226468 -1.677054 1.224577 10 1 0 -1.175263 -0.482813 2.417312 11 1 0 -0.157019 1.676634 1.847731 12 1 0 1.745846 -2.589638 0.057275 13 1 0 -0.269959 -2.613592 1.460247 14 6 0 1.807886 2.074170 0.128770 15 1 0 2.608062 2.209055 -0.591190 16 1 0 1.324361 2.976868 0.490898 17 6 0 3.251758 -0.494703 -0.482351 18 1 0 3.662016 -1.449998 -0.796088 19 1 0 3.862135 0.381229 -0.675140 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.467536 0.000000 3 O 1.466397 2.520774 0.000000 4 C 3.315032 3.743698 3.588441 0.000000 5 C 3.285919 3.858098 3.926612 1.356579 0.000000 6 C 3.781270 4.741220 4.232244 2.466165 1.462228 7 C 4.371710 5.507278 4.315794 2.866641 2.520080 8 C 4.288748 5.310881 3.886573 2.432255 2.828515 9 C 3.833677 4.544196 3.537763 1.449364 2.439482 10 H 3.540187 3.533139 3.906032 1.086687 2.121805 11 H 3.487986 3.747609 4.452793 2.126132 1.087310 12 H 5.055895 6.129935 4.385766 3.426456 3.915477 13 H 4.330850 4.874329 3.799268 2.192621 3.405995 14 C 4.291720 5.238249 4.973981 3.672127 2.431370 15 H 4.986236 6.069609 5.526604 4.591414 3.440298 16 H 4.385088 5.092865 5.339617 3.997223 2.649441 17 C 5.464922 6.706017 5.311811 4.209304 3.777914 18 H 6.103592 7.379302 5.707304 4.829837 4.637385 19 H 5.963517 7.201647 5.992553 4.900487 4.203510 6 7 8 9 10 6 C 0.000000 7 C 1.496504 0.000000 8 C 2.521618 1.461565 0.000000 9 C 2.872800 2.464779 1.352536 0.000000 10 H 3.452450 3.952378 3.400893 2.194010 0.000000 11 H 2.187695 3.498521 3.915807 3.432580 2.454476 12 H 3.497631 2.184000 1.086963 2.122242 4.305968 13 H 3.957600 3.452264 2.121429 1.085857 2.505149 14 C 1.352804 2.513665 3.780239 4.215846 4.546950 15 H 2.143453 2.790866 4.206293 4.906204 5.532701 16 H 2.124244 3.499496 4.639690 4.837628 4.682796 17 C 2.511015 1.352395 2.431045 3.669323 5.292135 18 H 3.497119 2.123249 2.648654 3.992196 5.887330 19 H 2.787296 2.143504 3.440066 4.589502 5.973710 11 12 13 14 15 11 H 0.000000 12 H 5.002770 0.000000 13 H 4.309170 2.456089 0.000000 14 C 2.640778 4.664768 5.297677 0.000000 15 H 3.725249 4.918473 5.979074 1.084813 0.000000 16 H 2.392925 5.599256 5.893619 1.086184 1.846169 17 C 4.665163 2.635852 4.545972 3.009543 2.781457 18 H 5.599164 2.387198 4.680323 4.088144 3.813328 19 H 4.919000 3.720371 5.532001 2.780695 2.218265 16 17 18 19 16 H 0.000000 17 C 4.088261 0.000000 18 H 5.168956 1.085970 0.000000 19 H 3.812780 1.084889 1.846095 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 16 0 2.220721 -0.367500 -0.575656 2 8 0 3.310422 -0.433218 0.405106 3 8 0 2.037584 0.873993 -1.334257 4 6 0 -0.052673 0.719239 1.578438 5 6 0 -0.424261 -0.567670 1.363743 6 6 0 -1.404114 -0.931435 0.341161 7 6 0 -2.108822 0.194131 -0.348774 8 6 0 -1.592176 1.541316 -0.115664 9 6 0 -0.629340 1.796725 0.799249 10 1 0 0.693961 0.953200 2.332553 11 1 0 0.023177 -1.374766 1.938755 12 1 0 -2.040748 2.350932 -0.685571 13 1 0 -0.282850 2.812128 0.966538 14 6 0 -1.594096 -2.235838 0.036995 15 1 0 -2.252608 -2.562399 -0.760838 16 1 0 -1.075386 -3.015624 0.587150 17 6 0 -3.202041 0.026229 -1.127011 18 1 0 -3.662207 0.873335 -1.627002 19 1 0 -3.673787 -0.939188 -1.276721 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5001471 0.6013723 0.5575305 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 651.7567297230 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= 5.10D-04 NBF= 185 NBsUse= 185 1.00D-06 EigRej= -1.00D+00 NBFU= 185 Initial guess from the checkpoint file: "H:\Trans_states_complab\tut_ex3_xyl_chel\extra_endo_reactants_B3LYPmin.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000328 -0.000045 0.000192 Ang= -0.04 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) = -858.197634293 A.U. after 9 cycles NFock= 9 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 16 0.000080020 -0.000154710 -0.000075494 2 8 -0.000052089 0.000033149 0.000063376 3 8 -0.000005494 0.000086945 0.000034763 4 6 -0.000010454 0.000039114 -0.000012297 5 6 -0.000024932 -0.000003639 -0.000013102 6 6 -0.000004780 0.000014969 -0.000003148 7 6 -0.000002219 0.000015192 -0.000014059 8 6 -0.000011589 -0.000011255 0.000008083 9 6 0.000013443 -0.000012788 -0.000011405 10 1 -0.000005273 -0.000005275 -0.000005966 11 1 0.000010614 0.000001678 0.000009400 12 1 0.000003232 0.000001185 -0.000001494 13 1 -0.000006567 0.000003794 0.000000863 14 6 0.000017334 -0.000014017 0.000022779 15 1 -0.000003482 0.000004865 -0.000004136 16 1 0.000006637 0.000004155 -0.000004168 17 6 -0.000016365 -0.000003280 0.000009641 18 1 0.000006578 0.000003449 -0.000003364 19 1 0.000005389 -0.000003533 -0.000000272 ------------------------------------------------------------------- Cartesian Forces: Max 0.000154710 RMS 0.000032104 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000093983 RMS 0.000013951 Search for a local minimum. Step number 29 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 16 17 18 19 20 21 22 23 24 25 26 27 28 29 DE= -2.85D-07 DEPred=-1.37D-07 R= 2.08D+00 Trust test= 2.08D+00 RLast= 1.18D-02 DXMaxT set to 1.22D+00 ITU= 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00043 0.00080 0.00216 0.00403 0.00628 Eigenvalues --- 0.01174 0.01458 0.01738 0.01909 0.02118 Eigenvalues --- 0.02317 0.02541 0.02822 0.02841 0.02880 Eigenvalues --- 0.02929 0.03469 0.04679 0.07119 0.08231 Eigenvalues --- 0.09912 0.13415 0.14502 0.15937 0.15989 Eigenvalues --- 0.15998 0.15999 0.16027 0.16392 0.17853 Eigenvalues --- 0.19625 0.21279 0.27097 0.29034 0.33283 Eigenvalues --- 0.34735 0.34796 0.34831 0.34941 0.35378 Eigenvalues --- 0.35974 0.35994 0.36087 0.36478 0.38994 Eigenvalues --- 0.48048 0.53108 0.56423 0.56650 0.68924 Eigenvalues --- 0.98175 En-DIIS/RFO-DIIS IScMMF= 0 using points: 29 28 27 26 25 RFO step: Lambda=-4.08657701D-08. DidBck=F Rises=F RFO-DIIS coefs: 3.08475 -2.61831 0.28921 0.29540 -0.05105 Iteration 1 RMS(Cart)= 0.00170008 RMS(Int)= 0.00000186 Iteration 2 RMS(Cart)= 0.00000121 RMS(Int)= 0.00000145 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000145 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77324 0.00009 0.00000 -0.00002 -0.00002 2.77322 R2 2.77109 -0.00009 0.00000 0.00001 0.00001 2.77110 R3 6.26450 -0.00002 -0.00346 -0.00302 -0.00649 6.25802 R4 6.20949 0.00000 -0.00094 -0.00194 -0.00287 6.20661 R5 7.14557 0.00000 -0.00022 -0.00087 -0.00109 7.14447 R6 7.07456 -0.00002 -0.00889 -0.00221 -0.01109 7.06347 R7 7.29075 0.00000 -0.00611 -0.00172 -0.00784 7.28291 R8 2.56356 0.00000 0.00006 -0.00001 0.00005 2.56361 R9 2.73890 0.00001 -0.00006 0.00003 -0.00003 2.73887 R10 2.05354 0.00000 0.00000 -0.00001 -0.00001 2.05353 R11 2.76321 0.00000 -0.00002 -0.00001 -0.00003 2.76318 R12 2.05472 0.00000 -0.00001 0.00000 -0.00001 2.05471 R13 2.82798 0.00000 0.00014 -0.00007 0.00007 2.82806 R14 2.55643 0.00000 -0.00002 0.00000 -0.00002 2.55641 R15 2.76196 0.00001 -0.00006 0.00004 -0.00002 2.76194 R16 2.55566 -0.00001 0.00001 -0.00001 0.00000 2.55566 R17 2.55592 -0.00001 0.00004 -0.00001 0.00002 2.55595 R18 2.05406 0.00000 0.00001 -0.00001 0.00000 2.05406 R19 2.05197 0.00000 -0.00001 0.00000 -0.00001 2.05196 R20 2.05000 0.00000 -0.00001 0.00001 0.00000 2.05000 R21 2.05259 0.00000 0.00001 0.00000 0.00001 2.05260 R22 2.05219 0.00000 0.00001 0.00000 0.00001 2.05219 R23 2.05014 0.00000 -0.00001 0.00001 0.00000 2.05014 A1 2.06733 0.00002 -0.00011 -0.00001 -0.00012 2.06721 A2 2.14492 -0.00002 -0.00218 -0.00002 -0.00219 2.14273 A3 1.54376 0.00000 0.00096 0.00003 0.00099 1.54475 A4 1.83007 0.00000 0.00117 0.00031 0.00149 1.83155 A5 1.70316 0.00000 0.00112 0.00044 0.00156 1.70472 A6 0.69809 0.00000 0.00012 0.00015 0.00028 0.69837 A7 1.73882 -0.00001 -0.00145 0.00007 -0.00138 1.73744 A8 1.62114 0.00000 -0.00003 -0.00030 -0.00033 1.62082 A9 2.00180 0.00000 -0.00097 0.00032 -0.00064 2.00116 A10 1.23084 -0.00001 -0.00061 -0.00036 -0.00096 1.22987 A11 2.10735 0.00000 0.00000 -0.00001 -0.00001 2.10733 A12 2.09702 0.00000 -0.00010 0.00001 -0.00009 2.09693 A13 2.07875 0.00000 0.00009 0.00001 0.00009 2.07884 A14 1.59690 0.00002 0.00134 0.00000 0.00135 1.59825 A15 2.07553 0.00001 0.00084 0.00039 0.00123 2.07677 A16 1.32732 0.00000 0.00103 -0.00023 0.00079 1.32811 A17 2.12967 0.00000 0.00002 0.00001 0.00003 2.12970 A18 2.10337 0.00000 -0.00001 -0.00001 -0.00002 2.10335 A19 2.04984 0.00000 0.00000 0.00000 0.00000 2.04984 A20 1.80027 -0.00002 -0.00084 -0.00027 -0.00112 1.79915 A21 1.79662 0.00002 0.00129 0.00062 0.00191 1.79853 A22 2.03852 -0.00001 -0.00009 0.00006 -0.00003 2.03849 A23 2.08429 0.00001 0.00014 -0.00008 0.00006 2.08434 A24 2.15968 -0.00001 -0.00004 0.00002 -0.00001 2.15966 A25 2.04124 0.00001 -0.00003 0.00000 -0.00002 2.04122 A26 2.15625 0.00000 0.00001 0.00001 0.00002 2.15627 A27 2.08514 0.00000 0.00002 -0.00001 0.00001 2.08514 A28 2.13363 0.00000 0.00000 0.00002 0.00002 2.13365 A29 2.04547 0.00000 0.00007 -0.00003 0.00004 2.04551 A30 2.10342 0.00001 -0.00007 0.00002 -0.00005 2.10337 A31 2.10193 0.00000 -0.00003 0.00001 -0.00002 2.10191 A32 2.07762 -0.00001 0.00008 -0.00003 0.00005 2.07767 A33 2.10360 0.00001 -0.00006 0.00003 -0.00003 2.10357 A34 2.14227 0.00000 -0.00002 0.00001 -0.00001 2.14226 A35 2.10747 0.00001 -0.00007 0.00003 -0.00004 2.10743 A36 2.03341 -0.00001 0.00009 -0.00004 0.00005 2.03346 A37 2.10671 0.00001 -0.00009 0.00004 -0.00005 2.10666 A38 2.14289 0.00000 0.00000 0.00000 0.00000 2.14289 A39 2.03348 -0.00001 0.00009 -0.00004 0.00005 2.03353 D1 0.25900 0.00000 0.00018 0.00058 0.00076 0.25975 D2 -1.83830 0.00000 0.00032 0.00063 0.00095 -1.83735 D3 -1.55173 0.00000 -0.00038 -0.00004 -0.00042 -1.55215 D4 2.63416 0.00000 -0.00024 0.00001 -0.00022 2.63394 D5 -2.94022 0.00000 0.00034 0.00050 0.00084 -2.93938 D6 2.33861 0.00002 -0.00068 0.00091 0.00023 2.33885 D7 -1.68070 0.00001 -0.00050 0.00111 0.00061 -1.68009 D8 0.04904 0.00000 -0.00001 0.00050 0.00050 0.04954 D9 2.31292 0.00000 0.00017 0.00070 0.00087 2.31379 D10 1.41734 0.00000 0.00018 0.00006 0.00025 1.41759 D11 -2.60197 0.00000 0.00036 0.00026 0.00062 -2.60135 D12 1.20779 0.00002 0.00065 0.00063 0.00129 1.20908 D13 0.00925 0.00000 -0.00088 0.00013 -0.00075 0.00849 D14 3.12328 0.00000 -0.00024 -0.00002 -0.00026 3.12303 D15 -3.11909 0.00000 -0.00020 0.00001 -0.00020 -3.11928 D16 -0.00505 0.00001 0.00044 -0.00014 0.00030 -0.00475 D17 1.45530 0.00000 0.00110 0.00017 0.00127 1.45656 D18 -1.69485 0.00000 0.00092 0.00026 0.00118 -1.69367 D19 1.77355 0.00001 0.00140 0.00013 0.00153 1.77509 D20 -1.37659 0.00001 0.00122 0.00022 0.00144 -1.37515 D21 0.05107 0.00000 0.00091 -0.00026 0.00065 0.05171 D22 -3.09908 0.00000 0.00072 -0.00016 0.00056 -3.09852 D23 -3.10365 0.00000 0.00023 -0.00014 0.00009 -3.10355 D24 0.02939 0.00000 0.00005 -0.00004 0.00001 0.02940 D25 -1.69533 0.00001 0.00117 0.00029 0.00146 -1.69388 D26 1.40761 0.00001 0.00145 0.00031 0.00176 1.40937 D27 -0.12788 0.00001 0.00009 0.00024 0.00033 -0.12756 D28 2.97506 0.00001 0.00037 0.00026 0.00063 2.97569 D29 3.04046 0.00000 -0.00053 0.00038 -0.00016 3.04031 D30 -0.13978 0.00000 -0.00025 0.00040 0.00014 -0.13963 D31 -0.89822 0.00000 0.00136 0.00011 0.00147 -0.89676 D32 2.27946 0.00001 0.00128 0.00013 0.00140 2.28086 D33 0.18478 0.00000 0.00067 -0.00048 0.00020 0.18498 D34 -2.92072 0.00000 0.00059 -0.00046 0.00014 -2.92058 D35 -2.91633 -0.00001 0.00038 -0.00049 -0.00012 -2.91644 D36 0.26136 0.00000 0.00030 -0.00048 -0.00018 0.26117 D37 -1.98162 0.00001 -0.00020 -0.00011 -0.00031 -1.98193 D38 1.14967 0.00001 -0.00012 -0.00017 -0.00028 1.14938 D39 -3.06187 0.00000 -0.00055 0.00005 -0.00050 -3.06237 D40 0.06942 0.00000 -0.00047 -0.00001 -0.00048 0.06894 D41 0.03824 0.00000 -0.00025 0.00007 -0.00018 0.03806 D42 -3.11366 0.00000 -0.00017 0.00001 -0.00016 -3.11381 D43 -0.13591 0.00000 -0.00068 0.00038 -0.00031 -0.13621 D44 3.04475 0.00000 -0.00066 0.00026 -0.00041 3.04435 D45 2.97114 0.00000 -0.00061 0.00036 -0.00025 2.97089 D46 -0.13139 0.00000 -0.00059 0.00024 -0.00034 -0.13173 D47 -3.11387 0.00000 0.00016 -0.00018 -0.00003 -3.11390 D48 0.04372 0.00000 0.00006 -0.00004 0.00002 0.04374 D49 0.06467 0.00000 0.00008 -0.00017 -0.00009 0.06458 D50 -3.06093 0.00000 -0.00002 -0.00002 -0.00004 -3.06097 D51 0.01725 0.00000 -0.00009 -0.00001 -0.00010 0.01715 D52 -3.11566 0.00000 0.00010 -0.00011 -0.00001 -3.11567 D53 3.11851 0.00000 -0.00011 0.00011 0.00000 3.11851 D54 -0.01441 0.00000 0.00008 0.00002 0.00009 -0.01431 Item Value Threshold Converged? Maximum Force 0.000094 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.007004 0.001800 NO RMS Displacement 0.001700 0.001200 NO Predicted change in Energy=-1.145360D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.095474 0.570530 -0.832713 2 8 0 -3.291196 0.895857 -0.046556 3 8 0 -1.974155 -0.778980 -1.393468 4 6 0 -0.307440 -0.441629 1.764433 5 6 0 0.256218 0.752348 1.452841 6 6 0 1.408349 0.855992 0.558462 7 6 0 2.048216 -0.427538 0.130953 8 6 0 1.331331 -1.661898 0.444910 9 6 0 0.225206 -1.676101 1.223163 10 1 0 -1.176067 -0.481531 2.416179 11 1 0 -0.156915 1.677562 1.847224 12 1 0 1.744356 -2.589005 0.055847 13 1 0 -0.271805 -2.612481 1.458202 14 6 0 1.809010 2.074737 0.129296 15 1 0 2.609856 2.209454 -0.589948 16 1 0 1.325601 2.977534 0.491344 17 6 0 3.251855 -0.494693 -0.482002 18 1 0 3.661774 -1.450128 -0.795763 19 1 0 3.862773 0.380992 -0.674203 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.467526 0.000000 3 O 1.466404 2.520684 0.000000 4 C 3.311600 3.737827 3.586653 0.000000 5 C 3.284398 3.853951 3.926959 1.356606 0.000000 6 C 3.780692 4.738498 4.233734 2.466195 1.462211 7 C 4.369778 5.503835 4.315882 2.866630 2.520074 8 C 4.284746 5.305790 3.883995 2.432235 2.828494 9 C 3.828777 4.537868 3.533946 1.449347 2.439483 10 H 3.536586 3.526476 3.903694 1.086683 2.121773 11 H 3.487921 3.744488 4.454104 2.126142 1.087307 12 H 5.051386 6.124666 4.382240 3.426420 3.915455 13 H 4.325000 4.867182 3.793646 2.192635 3.406011 14 C 4.293378 5.237632 4.977434 3.672210 2.431388 15 H 4.988500 6.069862 5.530781 4.591510 3.440314 16 H 4.387544 5.092890 5.343435 3.997280 2.649435 17 C 5.463664 6.703340 5.312511 4.209260 3.777905 18 H 6.101666 7.376229 5.707135 4.829734 4.637341 19 H 5.963368 7.199882 5.994381 4.900441 4.203506 6 7 8 9 10 6 C 0.000000 7 C 1.496543 0.000000 8 C 2.521626 1.461554 0.000000 9 C 2.872829 2.464791 1.352549 0.000000 10 H 3.452433 3.952363 3.400913 2.194049 0.000000 11 H 2.187678 3.498518 3.915782 3.432568 2.454397 12 H 3.497646 2.184013 1.086962 2.122224 4.305983 13 H 3.957620 3.452255 2.121418 1.085851 2.505266 14 C 1.352794 2.513683 3.780243 4.215894 4.546980 15 H 2.143438 2.790854 4.206296 4.906268 5.532759 16 H 2.124216 3.499509 4.639668 4.837638 4.682784 17 C 2.511061 1.352395 2.431039 3.669321 5.292081 18 H 3.497147 2.123220 2.648600 3.992132 5.887228 19 H 2.787343 2.143505 3.440060 4.589501 5.973635 11 12 13 14 15 11 H 0.000000 12 H 5.002745 0.000000 13 H 4.309177 2.456025 0.000000 14 C 2.640811 4.664768 5.297716 0.000000 15 H 3.725283 4.918471 5.979126 1.084811 0.000000 16 H 2.392946 5.599229 5.893623 1.086188 1.846199 17 C 4.665157 2.635902 4.545943 3.009561 2.781407 18 H 5.599126 2.387210 4.680221 4.088171 3.813324 19 H 4.919002 3.720422 5.531977 2.780706 2.218147 16 17 18 19 16 H 0.000000 17 C 4.088302 0.000000 18 H 5.168998 1.085973 0.000000 19 H 3.812843 1.084889 1.846125 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 16 0 2.219060 -0.366483 -0.577607 2 8 0 3.307025 -0.437240 0.404715 3 8 0 2.038560 0.878321 -1.331414 4 6 0 -0.049812 0.712591 1.579825 5 6 0 -0.423825 -0.573016 1.361406 6 6 0 -1.405117 -0.931914 0.338507 7 6 0 -2.108120 0.197073 -0.347654 8 6 0 -1.588469 1.542505 -0.111194 9 6 0 -0.624540 1.793397 0.803839 10 1 0 0.697706 0.942815 2.334207 11 1 0 0.022342 -1.382625 1.933862 12 1 0 -2.035562 2.354633 -0.678681 13 1 0 -0.275814 2.807611 0.973637 14 6 0 -1.598169 -2.235053 0.030918 15 1 0 -2.258273 -2.557997 -0.767070 16 1 0 -1.080459 -3.017428 0.578340 17 6 0 -3.202323 0.033634 -1.125458 18 1 0 -3.661139 0.883145 -1.622605 19 1 0 -3.676185 -0.930378 -1.277516 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5006671 0.6018385 0.5578787 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 651.8714632176 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= 5.10D-04 NBF= 185 NBsUse= 185 1.00D-06 EigRej= -1.00D+00 NBFU= 185 Initial guess from the checkpoint file: "H:\Trans_states_complab\tut_ex3_xyl_chel\extra_endo_reactants_B3LYPmin.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.001694 -0.000125 0.000523 Ang= -0.20 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) = -858.197634876 A.U. after 9 cycles NFock= 9 Conv=0.70D-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 16 0.000063927 -0.000152343 -0.000088462 2 8 -0.000074431 0.000051938 0.000070488 3 8 0.000009061 0.000078994 0.000026914 4 6 -0.000025609 0.000064061 -0.000044086 5 6 -0.000007039 -0.000016249 0.000013369 6 6 0.000016605 -0.000011497 -0.000000938 7 6 -0.000006430 0.000035487 -0.000012270 8 6 -0.000027194 -0.000020996 0.000012060 9 6 0.000047349 -0.000023098 0.000005025 10 1 -0.000005236 -0.000013176 -0.000004964 11 1 0.000005445 0.000001675 0.000004941 12 1 0.000007456 0.000002497 -0.000001098 13 1 -0.000010366 0.000004656 0.000003606 14 6 0.000006685 -0.000008180 0.000024934 15 1 -0.000010130 0.000008097 -0.000010761 16 1 0.000015665 0.000004530 -0.000002948 17 6 -0.000022311 -0.000008626 0.000012043 18 1 0.000009728 0.000008149 -0.000005923 19 1 0.000006825 -0.000005918 -0.000001930 ------------------------------------------------------------------- Cartesian Forces: Max 0.000152343 RMS 0.000035376 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000105497 RMS 0.000015219 Search for a local minimum. Step number 30 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 17 18 19 20 21 22 23 24 25 26 27 28 29 30 DE= -5.83D-07 DEPred=-1.15D-07 R= 5.09D+00 Trust test= 5.09D+00 RLast= 1.69D-02 DXMaxT set to 1.22D+00 ITU= 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00046 0.00075 0.00165 0.00244 0.00590 Eigenvalues --- 0.01121 0.01505 0.01735 0.01915 0.02126 Eigenvalues --- 0.02410 0.02522 0.02819 0.02841 0.02876 Eigenvalues --- 0.02897 0.03607 0.04787 0.07176 0.08213 Eigenvalues --- 0.09988 0.13222 0.14707 0.15926 0.15989 Eigenvalues --- 0.15999 0.15999 0.16028 0.16637 0.17990 Eigenvalues --- 0.19471 0.21319 0.27082 0.29093 0.33309 Eigenvalues --- 0.34735 0.34798 0.34830 0.34942 0.35451 Eigenvalues --- 0.35977 0.35994 0.36120 0.36486 0.39018 Eigenvalues --- 0.48050 0.53145 0.56432 0.56656 0.70245 Eigenvalues --- 0.93849 En-DIIS/RFO-DIIS IScMMF= 0 using points: 30 29 28 27 26 RFO step: Lambda=-4.19323965D-08. DidBck=F Rises=F RFO-DIIS coefs: 2.50003 -2.50405 0.26729 0.85683 -0.12010 Iteration 1 RMS(Cart)= 0.00230240 RMS(Int)= 0.00000270 Iteration 2 RMS(Cart)= 0.00000231 RMS(Int)= 0.00000140 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000140 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77322 0.00011 0.00013 0.00000 0.00013 2.77335 R2 2.77110 -0.00008 -0.00006 0.00000 -0.00006 2.77104 R3 6.25802 -0.00002 -0.00735 -0.00010 -0.00745 6.25057 R4 6.20661 0.00001 -0.00200 0.00138 -0.00061 6.20600 R5 7.14447 0.00001 -0.00073 0.00151 0.00077 7.14525 R6 7.06347 -0.00001 -0.00749 -0.00250 -0.00999 7.05348 R7 7.28291 0.00001 -0.00464 -0.00080 -0.00545 7.27747 R8 2.56361 -0.00002 0.00001 -0.00002 -0.00001 2.56361 R9 2.73887 0.00002 0.00003 0.00003 0.00006 2.73893 R10 2.05353 0.00000 -0.00001 0.00000 0.00000 2.05353 R11 2.76318 0.00001 -0.00003 0.00001 -0.00002 2.76316 R12 2.05471 0.00000 0.00000 0.00000 0.00000 2.05471 R13 2.82806 -0.00002 -0.00001 -0.00004 -0.00005 2.82801 R14 2.55641 0.00000 -0.00002 0.00002 0.00000 2.55641 R15 2.76194 0.00001 0.00003 0.00002 0.00004 2.76198 R16 2.55566 -0.00001 -0.00001 -0.00001 -0.00002 2.55564 R17 2.55595 -0.00002 0.00002 -0.00004 -0.00002 2.55593 R18 2.05406 0.00000 0.00000 0.00000 0.00000 2.05406 R19 2.05196 0.00000 -0.00001 0.00000 -0.00001 2.05195 R20 2.05000 0.00000 0.00001 0.00000 0.00001 2.05000 R21 2.05260 0.00000 0.00001 -0.00001 -0.00001 2.05259 R22 2.05219 0.00000 0.00001 -0.00001 0.00000 2.05219 R23 2.05014 0.00000 0.00001 0.00000 0.00000 2.05015 A1 2.06721 0.00003 -0.00001 0.00006 0.00005 2.06726 A2 2.14273 -0.00003 -0.00150 -0.00091 -0.00242 2.14031 A3 1.54475 0.00000 -0.00030 0.00038 0.00008 1.54483 A4 1.83155 0.00000 0.00073 0.00030 0.00103 1.83258 A5 1.70472 -0.00001 0.00155 0.00020 0.00176 1.70648 A6 0.69837 0.00000 0.00026 -0.00013 0.00013 0.69849 A7 1.73744 0.00000 -0.00188 -0.00021 -0.00210 1.73534 A8 1.62082 0.00000 -0.00019 -0.00018 -0.00038 1.62044 A9 2.00116 0.00001 -0.00081 -0.00013 -0.00095 2.00021 A10 1.22987 -0.00001 -0.00042 -0.00037 -0.00078 1.22909 A11 2.10733 0.00000 -0.00002 0.00003 0.00001 2.10734 A12 2.09693 0.00001 0.00001 0.00005 0.00006 2.09699 A13 2.07884 -0.00001 0.00001 -0.00008 -0.00007 2.07878 A14 1.59825 0.00001 0.00187 0.00028 0.00215 1.60040 A15 2.07677 0.00001 0.00055 0.00027 0.00082 2.07758 A16 1.32811 -0.00001 0.00083 0.00031 0.00115 1.32926 A17 2.12970 0.00000 0.00000 -0.00003 -0.00004 2.12966 A18 2.10335 0.00000 -0.00002 0.00003 0.00000 2.10335 A19 2.04984 0.00000 0.00003 0.00000 0.00003 2.04987 A20 1.79915 -0.00001 -0.00152 -0.00032 -0.00184 1.79731 A21 1.79853 0.00001 0.00199 0.00022 0.00221 1.80074 A22 2.03849 0.00000 0.00001 0.00000 0.00000 2.03849 A23 2.08434 0.00001 0.00002 0.00001 0.00004 2.08438 A24 2.15966 0.00000 -0.00003 -0.00002 -0.00004 2.15962 A25 2.04122 0.00001 -0.00004 0.00003 -0.00001 2.04121 A26 2.15627 0.00000 0.00000 -0.00004 -0.00004 2.15623 A27 2.08514 -0.00001 0.00004 0.00001 0.00005 2.08519 A28 2.13365 -0.00001 -0.00002 -0.00003 -0.00005 2.13360 A29 2.04551 0.00000 0.00001 -0.00001 0.00001 2.04551 A30 2.10337 0.00001 0.00001 0.00004 0.00004 2.10341 A31 2.10191 0.00000 0.00000 0.00000 0.00000 2.10191 A32 2.07767 -0.00001 -0.00002 -0.00003 -0.00005 2.07762 A33 2.10357 0.00001 0.00002 0.00003 0.00005 2.10362 A34 2.14226 0.00000 -0.00002 0.00000 -0.00002 2.14224 A35 2.10743 0.00001 0.00003 0.00004 0.00007 2.10750 A36 2.03346 -0.00002 -0.00001 -0.00003 -0.00005 2.03341 A37 2.10666 0.00001 0.00002 0.00005 0.00007 2.10673 A38 2.14289 0.00000 -0.00001 -0.00002 -0.00002 2.14286 A39 2.03353 -0.00002 -0.00002 -0.00003 -0.00005 2.03348 D1 0.25975 -0.00001 0.00224 -0.00022 0.00202 0.26177 D2 -1.83735 0.00000 0.00256 -0.00007 0.00250 -1.83485 D3 -1.55215 0.00000 -0.00051 -0.00012 -0.00063 -1.55277 D4 2.63394 0.00001 -0.00019 0.00004 -0.00015 2.63378 D5 -2.93938 0.00000 0.00288 -0.00025 0.00263 -2.93674 D6 2.33885 0.00002 0.00319 -0.00060 0.00258 2.34143 D7 -1.68009 0.00001 0.00339 -0.00066 0.00272 -1.67737 D8 0.04954 0.00000 0.00280 -0.00021 0.00260 0.05214 D9 2.31379 0.00000 0.00301 -0.00027 0.00273 2.31653 D10 1.41759 0.00000 0.00049 0.00010 0.00059 1.41818 D11 -2.60135 0.00000 0.00069 0.00004 0.00073 -2.60061 D12 1.20908 0.00002 0.00303 0.00016 0.00320 1.21228 D13 0.00849 0.00001 -0.00033 0.00030 -0.00003 0.00847 D14 3.12303 0.00001 -0.00025 0.00008 -0.00017 3.12286 D15 -3.11928 0.00000 -0.00010 0.00010 0.00000 -3.11928 D16 -0.00475 0.00000 -0.00002 -0.00012 -0.00014 -0.00489 D17 1.45656 0.00000 0.00151 0.00028 0.00179 1.45835 D18 -1.69367 0.00000 0.00148 0.00041 0.00189 -1.69178 D19 1.77509 0.00001 0.00107 0.00045 0.00152 1.77661 D20 -1.37515 0.00001 0.00105 0.00058 0.00163 -1.37352 D21 0.05171 -0.00001 0.00040 -0.00028 0.00012 0.05184 D22 -3.09852 -0.00001 0.00038 -0.00015 0.00023 -3.09829 D23 -3.10355 0.00000 0.00018 -0.00008 0.00009 -3.10346 D24 0.02940 0.00000 0.00015 0.00005 0.00020 0.02960 D25 -1.69388 0.00000 0.00113 0.00056 0.00169 -1.69219 D26 1.40937 0.00000 0.00124 0.00043 0.00167 1.41104 D27 -0.12756 0.00000 -0.00014 -0.00018 -0.00032 -0.12787 D28 2.97569 0.00000 -0.00002 -0.00031 -0.00033 2.97536 D29 3.04031 0.00000 -0.00021 0.00003 -0.00018 3.04013 D30 -0.13963 0.00000 -0.00010 -0.00010 -0.00019 -0.13983 D31 -0.89676 0.00000 0.00174 0.00019 0.00193 -0.89483 D32 2.28086 0.00000 0.00191 0.00014 0.00206 2.28292 D33 0.18498 -0.00001 0.00051 0.00005 0.00056 0.18554 D34 -2.92058 0.00000 0.00069 0.00000 0.00068 -2.91990 D35 -2.91644 -0.00001 0.00039 0.00018 0.00057 -2.91587 D36 0.26117 0.00000 0.00057 0.00013 0.00070 0.26187 D37 -1.98193 0.00001 0.00048 0.00041 0.00089 -1.98104 D38 1.14938 0.00001 0.00036 0.00038 0.00074 1.15012 D39 -3.06237 0.00001 0.00001 0.00030 0.00031 -3.06206 D40 0.06894 0.00000 -0.00011 0.00027 0.00016 0.06910 D41 0.03806 0.00001 0.00013 0.00016 0.00030 0.03835 D42 -3.11381 0.00000 0.00001 0.00014 0.00014 -3.11367 D43 -0.13621 0.00000 -0.00046 -0.00003 -0.00049 -0.13670 D44 3.04435 0.00001 -0.00043 0.00007 -0.00035 3.04400 D45 2.97089 0.00000 -0.00063 0.00002 -0.00061 2.97028 D46 -0.13173 0.00000 -0.00060 0.00012 -0.00048 -0.13221 D47 -3.11390 0.00000 -0.00004 0.00021 0.00016 -3.11374 D48 0.04374 0.00000 0.00016 -0.00003 0.00013 0.04387 D49 0.06458 0.00000 0.00014 0.00015 0.00029 0.06487 D50 -3.06097 0.00000 0.00034 -0.00009 0.00026 -3.06071 D51 0.01715 0.00001 0.00001 0.00014 0.00015 0.01730 D52 -3.11567 0.00000 0.00003 0.00001 0.00004 -3.11563 D53 3.11851 0.00000 -0.00002 0.00003 0.00001 3.11852 D54 -0.01431 0.00000 0.00000 -0.00010 -0.00010 -0.01441 Item Value Threshold Converged? Maximum Force 0.000105 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.012073 0.001800 NO RMS Displacement 0.002302 0.001200 NO Predicted change in Energy=-1.315798D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.095076 0.565669 -0.832123 2 8 0 -3.288984 0.893805 -0.044248 3 8 0 -1.975651 -0.785369 -1.389509 4 6 0 -0.308173 -0.440300 1.763183 5 6 0 0.256505 0.753453 1.452597 6 6 0 1.408919 0.856782 0.558562 7 6 0 2.048079 -0.426929 0.130630 8 6 0 1.329978 -1.660958 0.443211 9 6 0 0.223606 -1.674829 1.221102 10 1 0 -1.176984 -0.480052 2.414690 11 1 0 -0.156061 1.678717 1.847449 12 1 0 1.742362 -2.588088 0.053523 13 1 0 -0.274367 -2.610931 1.455200 14 6 0 1.810478 2.075450 0.130016 15 1 0 2.611411 2.209918 -0.589182 16 1 0 1.327704 2.978450 0.492394 17 6 0 3.252173 -0.494555 -0.481360 18 1 0 3.661602 -1.450017 -0.795677 19 1 0 3.863973 0.380801 -0.672258 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.467595 0.000000 3 O 1.466371 2.520752 0.000000 4 C 3.307659 3.732543 3.583158 0.000000 5 C 3.284074 3.851069 3.927857 1.356602 0.000000 6 C 3.781102 4.736564 4.236384 2.466158 1.462201 7 C 4.367823 5.500832 4.316214 2.866588 2.520047 8 C 4.279643 5.300871 3.879781 2.432256 2.828530 9 C 3.822545 4.531807 3.527487 1.449380 2.439513 10 H 3.532453 3.520569 3.899105 1.086681 2.121803 11 H 3.489808 3.742968 4.456515 2.126140 1.087305 12 H 5.045442 6.119443 4.376729 3.426459 3.915491 13 H 4.317130 4.859983 3.784100 2.192632 3.406011 14 C 4.296336 5.237476 4.982771 3.672180 2.431404 15 H 4.991353 6.069907 5.536552 4.591432 3.440310 16 H 4.392184 5.093872 5.349771 3.997355 2.649541 17 C 5.462617 6.701144 5.314080 4.209154 3.777795 18 H 6.099481 7.373520 5.707278 4.829742 4.637316 19 H 5.964059 7.198775 5.997967 4.900243 4.203297 6 7 8 9 10 6 C 0.000000 7 C 1.496518 0.000000 8 C 2.521618 1.461576 0.000000 9 C 2.872800 2.464769 1.352541 0.000000 10 H 3.452424 3.952314 3.400901 2.194036 0.000000 11 H 2.187686 3.498492 3.915818 3.432598 2.454451 12 H 3.497625 2.184036 1.086962 2.122240 4.305985 13 H 3.957580 3.452260 2.121436 1.085848 2.505191 14 C 1.352794 2.513634 3.780175 4.215830 4.547005 15 H 2.143428 2.790778 4.206138 4.906119 5.532732 16 H 2.124252 3.499489 4.639670 4.837670 4.682939 17 C 2.511003 1.352386 2.431083 3.669284 5.291951 18 H 3.497123 2.123255 2.648738 3.992212 5.887207 19 H 2.787251 2.143486 3.440085 4.589412 5.973405 11 12 13 14 15 11 H 0.000000 12 H 5.002780 0.000000 13 H 4.309168 2.456097 0.000000 14 C 2.640880 4.664663 5.297627 0.000000 15 H 3.725352 4.918250 5.978946 1.084815 0.000000 16 H 2.393123 5.599187 5.893624 1.086185 1.846173 17 C 4.665032 2.636003 4.545965 3.009517 2.781434 18 H 5.599075 2.387431 4.680387 4.088091 3.813223 19 H 4.918759 3.720524 5.531943 2.780706 2.218442 16 17 18 19 16 H 0.000000 17 C 4.088220 0.000000 18 H 5.168901 1.085973 0.000000 19 H 3.812723 1.084892 1.846099 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 16 0 2.217353 -0.364477 -0.580451 2 8 0 3.303804 -0.444604 0.402931 3 8 0 2.040162 0.886225 -1.325160 4 6 0 -0.046546 0.703011 1.581918 5 6 0 -0.424317 -0.580655 1.358618 6 6 0 -1.407052 -0.932682 0.334733 7 6 0 -2.107381 0.200992 -0.346362 8 6 0 -1.583588 1.543992 -0.105127 9 6 0 -0.618496 1.788515 0.810390 10 1 0 0.701935 0.928200 2.336862 11 1 0 0.019869 -1.393787 1.927606 12 1 0 -2.028594 2.359588 -0.669273 13 1 0 -0.266618 2.801006 0.983907 14 6 0 -1.603736 -2.233998 0.021774 15 1 0 -2.264885 -2.551792 -0.777421 16 1 0 -1.087992 -3.020097 0.565698 17 6 0 -3.202838 0.043731 -1.123659 18 1 0 -3.659628 0.896404 -1.617245 19 1 0 -3.679731 -0.918295 -1.278802 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5014001 0.6022937 0.5581272 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 651.9824749535 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= 5.10D-04 NBF= 185 NBsUse= 185 1.00D-06 EigRej= -1.00D+00 NBFU= 185 Initial guess from the checkpoint file: "H:\Trans_states_complab\tut_ex3_xyl_chel\extra_endo_reactants_B3LYPmin.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.002542 -0.000114 0.000693 Ang= -0.30 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) = -858.197635413 A.U. after 9 cycles NFock= 9 Conv=0.91D-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 16 -0.000002719 -0.000064743 -0.000038087 2 8 -0.000026588 0.000028651 0.000023983 3 8 0.000003127 0.000029269 0.000006793 4 6 -0.000009742 0.000029334 -0.000036169 5 6 0.000002184 -0.000009015 0.000016425 6 6 0.000018904 -0.000003063 0.000006537 7 6 -0.000013790 0.000018974 -0.000009818 8 6 -0.000012599 -0.000013257 0.000010543 9 6 0.000040239 -0.000014790 0.000017376 10 1 -0.000007761 -0.000005527 -0.000008450 11 1 0.000003013 0.000001646 0.000001029 12 1 0.000005845 0.000001852 0.000000544 13 1 -0.000006908 0.000003376 0.000002474 14 6 0.000006987 -0.000004521 0.000015714 15 1 -0.000005937 0.000003642 -0.000006558 16 1 0.000008568 0.000002406 -0.000000133 17 6 -0.000012755 -0.000004412 -0.000001511 18 1 0.000006313 0.000003420 0.000000055 19 1 0.000003621 -0.000003242 -0.000000749 ------------------------------------------------------------------- Cartesian Forces: Max 0.000064743 RMS 0.000016729 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000035108 RMS 0.000007321 Search for a local minimum. Step number 31 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 DE= -5.37D-07 DEPred=-1.32D-07 R= 4.08D+00 Trust test= 4.08D+00 RLast= 1.74D-02 DXMaxT set to 1.22D+00 ITU= 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00046 0.00078 0.00131 0.00240 0.00607 Eigenvalues --- 0.01084 0.01502 0.01732 0.01913 0.02127 Eigenvalues --- 0.02389 0.02548 0.02815 0.02839 0.02868 Eigenvalues --- 0.02911 0.03542 0.04824 0.07320 0.08168 Eigenvalues --- 0.09933 0.12924 0.14630 0.15917 0.15977 Eigenvalues --- 0.15999 0.15999 0.16030 0.16181 0.17910 Eigenvalues --- 0.19355 0.21261 0.27039 0.28989 0.33260 Eigenvalues --- 0.34734 0.34793 0.34828 0.34941 0.35359 Eigenvalues --- 0.35974 0.35994 0.36087 0.36466 0.38958 Eigenvalues --- 0.48052 0.53029 0.56425 0.56665 0.63828 Eigenvalues --- 0.84427 En-DIIS/RFO-DIIS IScMMF= 0 using points: 31 30 29 28 27 RFO step: Lambda=-1.61508172D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.69729 -1.05851 0.11457 0.58257 -0.33592 Iteration 1 RMS(Cart)= 0.00111146 RMS(Int)= 0.00000060 Iteration 2 RMS(Cart)= 0.00000056 RMS(Int)= 0.00000027 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77335 0.00004 0.00008 -0.00002 0.00006 2.77341 R2 2.77104 -0.00003 -0.00004 0.00002 -0.00003 2.77101 R3 6.25057 -0.00001 -0.00257 -0.00102 -0.00358 6.24699 R4 6.20600 0.00001 0.00029 -0.00014 0.00015 6.20615 R5 7.14525 0.00002 0.00064 0.00128 0.00193 7.14718 R6 7.05348 0.00000 -0.00293 -0.00071 -0.00364 7.04985 R7 7.27747 0.00000 -0.00122 -0.00012 -0.00134 7.27613 R8 2.56361 -0.00001 -0.00002 0.00001 -0.00002 2.56359 R9 2.73893 0.00001 0.00005 0.00000 0.00005 2.73898 R10 2.05353 0.00000 0.00000 0.00000 0.00000 2.05353 R11 2.76316 0.00000 0.00000 0.00001 0.00000 2.76316 R12 2.05471 0.00000 0.00000 0.00000 0.00000 2.05471 R13 2.82801 -0.00001 -0.00006 0.00000 -0.00006 2.82795 R14 2.55641 0.00000 0.00001 -0.00001 0.00000 2.55641 R15 2.76198 0.00001 0.00004 -0.00001 0.00003 2.76201 R16 2.55564 0.00000 -0.00001 0.00001 -0.00001 2.55563 R17 2.55593 -0.00001 -0.00003 0.00001 -0.00002 2.55591 R18 2.05406 0.00000 0.00000 0.00000 0.00000 2.05406 R19 2.05195 0.00000 0.00000 0.00000 0.00000 2.05195 R20 2.05000 0.00000 0.00001 0.00000 0.00001 2.05001 R21 2.05259 0.00000 -0.00001 0.00000 0.00000 2.05259 R22 2.05219 0.00000 0.00000 0.00000 0.00000 2.05219 R23 2.05015 0.00000 0.00000 0.00000 0.00000 2.05015 A1 2.06726 0.00002 0.00008 -0.00001 0.00007 2.06733 A2 2.14031 -0.00001 -0.00082 -0.00011 -0.00093 2.13938 A3 1.54483 0.00000 -0.00016 0.00004 -0.00012 1.54471 A4 1.83258 0.00000 0.00022 0.00014 0.00036 1.83295 A5 1.70648 0.00000 0.00058 0.00020 0.00079 1.70727 A6 0.69849 0.00000 0.00001 -0.00008 -0.00007 0.69842 A7 1.73534 0.00001 -0.00071 0.00031 -0.00040 1.73494 A8 1.62044 -0.00001 -0.00013 -0.00055 -0.00069 1.61975 A9 2.00021 0.00001 -0.00025 0.00040 0.00015 2.00036 A10 1.22909 -0.00001 -0.00021 -0.00055 -0.00077 1.22832 A11 2.10734 0.00000 0.00001 0.00000 0.00001 2.10735 A12 2.09699 0.00000 0.00007 0.00001 0.00008 2.09706 A13 2.07878 -0.00001 -0.00008 -0.00001 -0.00009 2.07869 A14 1.60040 0.00000 0.00079 -0.00016 0.00063 1.60103 A15 2.07758 0.00001 0.00017 0.00057 0.00074 2.07833 A16 1.32926 -0.00001 0.00038 -0.00020 0.00018 1.32944 A17 2.12966 0.00000 -0.00003 -0.00001 -0.00004 2.12962 A18 2.10335 0.00000 0.00001 0.00002 0.00003 2.10338 A19 2.04987 0.00000 0.00001 -0.00001 0.00000 2.04987 A20 1.79731 0.00000 -0.00078 0.00016 -0.00061 1.79670 A21 1.80074 0.00001 0.00079 0.00023 0.00103 1.80177 A22 2.03849 0.00000 0.00002 0.00001 0.00003 2.03853 A23 2.08438 0.00000 -0.00001 -0.00001 -0.00002 2.08436 A24 2.15962 0.00000 -0.00002 0.00000 -0.00002 2.15960 A25 2.04121 0.00001 0.00001 0.00000 0.00002 2.04123 A26 2.15623 0.00000 -0.00003 -0.00001 -0.00004 2.15619 A27 2.08519 -0.00001 0.00002 0.00000 0.00001 2.08520 A28 2.13360 -0.00001 -0.00003 0.00000 -0.00003 2.13357 A29 2.04551 0.00000 -0.00002 -0.00001 -0.00002 2.04549 A30 2.10341 0.00001 0.00004 0.00001 0.00005 2.10346 A31 2.10191 0.00000 0.00001 0.00001 0.00001 2.10192 A32 2.07762 -0.00001 -0.00005 -0.00002 -0.00007 2.07755 A33 2.10362 0.00001 0.00005 0.00001 0.00006 2.10368 A34 2.14224 0.00000 -0.00001 -0.00001 -0.00001 2.14222 A35 2.10750 0.00001 0.00006 -0.00001 0.00005 2.10755 A36 2.03341 -0.00001 -0.00005 0.00002 -0.00004 2.03337 A37 2.10673 0.00001 0.00007 -0.00001 0.00006 2.10679 A38 2.14286 0.00000 -0.00001 0.00000 -0.00001 2.14285 A39 2.03348 -0.00001 -0.00006 0.00001 -0.00005 2.03344 D1 0.26177 0.00000 0.00090 0.00027 0.00117 0.26294 D2 -1.83485 0.00000 0.00112 0.00035 0.00147 -1.83339 D3 -1.55277 0.00000 -0.00023 -0.00003 -0.00026 -1.55303 D4 2.63378 0.00001 -0.00001 0.00005 0.00004 2.63383 D5 -2.93674 0.00000 0.00118 0.00013 0.00131 -2.93543 D6 2.34143 0.00001 0.00135 0.00008 0.00143 2.34286 D7 -1.67737 0.00001 0.00134 0.00028 0.00161 -1.67575 D8 0.05214 0.00000 0.00128 -0.00002 0.00126 0.05341 D9 2.31653 0.00000 0.00127 0.00018 0.00145 2.31797 D10 1.41818 0.00000 0.00030 -0.00024 0.00006 1.41824 D11 -2.60061 0.00000 0.00028 -0.00004 0.00024 -2.60037 D12 1.21228 0.00002 0.00143 0.00032 0.00175 1.21403 D13 0.00847 0.00001 0.00027 0.00007 0.00034 0.00881 D14 3.12286 0.00001 0.00002 0.00015 0.00016 3.12302 D15 -3.11928 0.00000 0.00005 -0.00002 0.00003 -3.11925 D16 -0.00489 0.00000 -0.00021 0.00007 -0.00014 -0.00503 D17 1.45835 0.00000 0.00057 0.00053 0.00110 1.45945 D18 -1.69178 0.00000 0.00070 0.00053 0.00123 -1.69054 D19 1.77661 0.00000 0.00039 0.00054 0.00092 1.77753 D20 -1.37352 0.00001 0.00052 0.00054 0.00106 -1.37246 D21 0.05184 -0.00001 -0.00024 -0.00002 -0.00026 0.05157 D22 -3.09829 -0.00001 -0.00011 -0.00002 -0.00013 -3.09842 D23 -3.10346 0.00000 -0.00002 0.00007 0.00004 -3.10342 D24 0.02960 0.00000 0.00011 0.00007 0.00017 0.02977 D25 -1.69219 0.00000 0.00064 -0.00006 0.00058 -1.69161 D26 1.41104 0.00000 0.00055 -0.00008 0.00047 1.41151 D27 -0.12787 0.00000 -0.00018 -0.00001 -0.00020 -0.12807 D28 2.97536 0.00000 -0.00027 -0.00003 -0.00030 2.97505 D29 3.04013 0.00000 0.00007 -0.00010 -0.00003 3.04010 D30 -0.13983 0.00000 -0.00002 -0.00011 -0.00013 -0.13996 D31 -0.89483 0.00000 0.00054 0.00039 0.00093 -0.89390 D32 2.28292 0.00000 0.00060 0.00053 0.00113 2.28405 D33 0.18554 -0.00001 0.00007 -0.00008 -0.00001 0.18552 D34 -2.91990 0.00000 0.00012 0.00006 0.00019 -2.91972 D35 -2.91587 -0.00001 0.00016 -0.00006 0.00009 -2.91578 D36 0.26187 0.00000 0.00021 0.00008 0.00029 0.26217 D37 -1.98104 0.00000 0.00059 -0.00039 0.00020 -1.98084 D38 1.15012 0.00000 0.00050 -0.00039 0.00011 1.15024 D39 -3.06206 0.00000 0.00032 0.00005 0.00036 -3.06170 D40 0.06910 0.00000 0.00022 0.00005 0.00027 0.06937 D41 0.03835 0.00001 0.00022 0.00003 0.00025 0.03861 D42 -3.11367 0.00000 0.00013 0.00003 0.00016 -3.11351 D43 -0.13670 0.00001 -0.00004 0.00013 0.00009 -0.13661 D44 3.04400 0.00001 0.00003 0.00008 0.00011 3.04410 D45 2.97028 0.00000 -0.00009 -0.00001 -0.00010 2.97018 D46 -0.13221 0.00000 -0.00002 -0.00006 -0.00008 -0.13229 D47 -3.11374 0.00000 0.00009 -0.00018 -0.00009 -3.11383 D48 0.04387 0.00000 0.00002 0.00003 0.00006 0.04392 D49 0.06487 0.00000 0.00014 -0.00003 0.00012 0.06499 D50 -3.06071 0.00000 0.00008 0.00018 0.00026 -3.06045 D51 0.01730 0.00000 0.00012 -0.00009 0.00004 0.01734 D52 -3.11563 0.00000 -0.00001 -0.00009 -0.00009 -3.11573 D53 3.11852 0.00000 0.00005 -0.00003 0.00002 3.11854 D54 -0.01441 0.00000 -0.00009 -0.00003 -0.00011 -0.01452 Item Value Threshold Converged? Maximum Force 0.000035 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.005266 0.001800 NO RMS Displacement 0.001111 0.001200 YES Predicted change in Energy=-5.427878D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.095785 0.563647 -0.831552 2 8 0 -3.288815 0.893450 -0.042983 3 8 0 -1.977482 -0.788155 -1.387282 4 6 0 -0.308619 -0.439761 1.762148 5 6 0 0.256627 0.753885 1.452222 6 6 0 1.409346 0.857065 0.558560 7 6 0 2.048255 -0.426693 0.130506 8 6 0 1.329729 -1.660627 0.442565 9 6 0 0.223078 -1.674347 1.220043 10 1 0 -1.177659 -0.479514 2.413352 11 1 0 -0.155756 1.679181 1.847189 12 1 0 1.742058 -2.587764 0.052836 13 1 0 -0.275325 -2.610320 1.453738 14 6 0 1.811324 2.075707 0.130336 15 1 0 2.612297 2.210078 -0.588842 16 1 0 1.328850 2.978803 0.492870 17 6 0 3.252610 -0.494468 -0.480946 18 1 0 3.661985 -1.449923 -0.795357 19 1 0 3.864778 0.380774 -0.671200 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.467628 0.000000 3 O 1.466357 2.520819 0.000000 4 C 3.305763 3.730619 3.581256 0.000000 5 C 3.284152 3.850360 3.928348 1.356594 0.000000 6 C 3.782122 4.736655 4.238356 2.466127 1.462203 7 C 4.367997 5.500654 4.317511 2.866580 2.520046 8 C 4.278424 5.300001 3.879071 2.432282 2.828573 9 C 3.820312 4.530145 3.525045 1.449408 2.439538 10 H 3.529949 3.517896 3.896126 1.086682 2.121844 11 H 3.490527 3.742484 4.457380 2.126150 1.087304 12 H 5.044063 6.118637 4.375787 3.426505 3.915534 13 H 4.314011 4.857747 3.780082 2.192613 3.406002 14 C 4.298495 5.238243 4.985973 3.672131 2.431395 15 H 4.993564 6.070799 5.540125 4.591356 3.440294 16 H 4.394906 5.094965 5.353203 3.997368 2.649581 17 C 5.463319 6.701371 5.316160 4.209134 3.777756 18 H 6.099811 7.373675 5.708932 4.829798 4.637332 19 H 5.965523 7.199402 6.000931 4.900173 4.203200 6 7 8 9 10 6 C 0.000000 7 C 1.496486 0.000000 8 C 2.521620 1.461593 0.000000 9 C 2.872776 2.464752 1.352530 0.000000 10 H 3.452433 3.952303 3.400885 2.194009 0.000000 11 H 2.187689 3.498482 3.915859 3.432635 2.454545 12 H 3.497614 2.184037 1.086962 2.122263 4.305984 13 H 3.957552 3.452274 2.121459 1.085847 2.505074 14 C 1.352794 2.513592 3.780160 4.215792 4.547014 15 H 2.143424 2.790729 4.206083 4.906037 5.532706 16 H 2.124280 3.499465 4.639702 4.837698 4.683033 17 C 2.510943 1.352382 2.431105 3.669270 5.291924 18 H 3.497094 2.123286 2.648823 3.992278 5.887245 19 H 2.787169 2.143476 3.440096 4.589369 5.973335 11 12 13 14 15 11 H 0.000000 12 H 5.002821 0.000000 13 H 4.309167 2.456190 0.000000 14 C 2.640875 4.664630 5.297580 0.000000 15 H 3.725348 4.918166 5.978857 1.084818 0.000000 16 H 2.393168 5.599200 5.893636 1.086183 1.846151 17 C 4.664967 2.636016 4.546005 3.009447 2.781405 18 H 5.599061 2.387516 4.680530 4.088022 3.813148 19 H 4.918621 3.720536 5.531949 2.780635 2.218523 16 17 18 19 16 H 0.000000 17 C 4.088127 0.000000 18 H 5.168816 1.085973 0.000000 19 H 3.812577 1.084894 1.846075 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 16 0 2.217175 -0.363433 -0.581582 2 8 0 3.303021 -0.448163 0.402130 3 8 0 2.041585 0.890041 -1.321970 4 6 0 -0.045032 0.698680 1.582304 5 6 0 -0.424583 -0.584099 1.356993 6 6 0 -1.408242 -0.933044 0.332937 7 6 0 -2.107554 0.202677 -0.345717 8 6 0 -1.582090 1.544644 -0.102271 9 6 0 -0.616210 1.786316 0.813156 10 1 0 0.704098 0.921686 2.337255 11 1 0 0.018888 -1.398815 1.924270 12 1 0 -2.026511 2.361782 -0.664643 13 1 0 -0.262959 2.798037 0.988365 14 6 0 -1.606536 -2.233537 0.017583 15 1 0 -2.268202 -2.549037 -0.782097 16 1 0 -1.091606 -3.021299 0.559866 17 6 0 -3.203693 0.048103 -1.122584 18 1 0 -3.659841 0.902161 -1.614366 19 1 0 -3.681886 -0.913068 -1.279033 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5020063 0.6023022 0.5580181 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 651.9992111337 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= 5.10D-04 NBF= 185 NBsUse= 185 1.00D-06 EigRej= -1.00D+00 NBFU= 185 Initial guess from the checkpoint file: "H:\Trans_states_complab\tut_ex3_xyl_chel\extra_endo_reactants_B3LYPmin.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001159 -0.000042 0.000293 Ang= -0.14 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) = -858.197635628 A.U. after 9 cycles NFock= 9 Conv=0.37D-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 16 -0.000024101 -0.000019778 -0.000021055 2 8 -0.000003731 0.000011285 0.000004000 3 8 -0.000006507 0.000006854 0.000000882 4 6 0.000011444 -0.000000684 -0.000013287 5 6 0.000008401 -0.000004751 0.000010512 6 6 0.000005140 0.000011574 0.000007937 7 6 -0.000008523 -0.000000867 0.000000749 8 6 -0.000003747 -0.000002038 0.000001252 9 6 0.000020294 -0.000004799 0.000016139 10 1 -0.000009557 0.000003426 -0.000011839 11 1 -0.000000436 0.000000964 -0.000001707 12 1 0.000002159 0.000000277 0.000001921 13 1 -0.000001046 0.000000683 0.000002035 14 6 0.000010441 0.000000604 0.000009473 15 1 -0.000001187 0.000001166 -0.000000400 16 1 0.000001397 0.000000063 -0.000001010 17 6 -0.000000807 -0.000002272 -0.000003001 18 1 0.000000990 0.000000401 0.000000571 19 1 -0.000000625 -0.000002106 -0.000003172 ------------------------------------------------------------------- Cartesian Forces: Max 0.000024101 RMS 0.000008040 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000019688 RMS 0.000004428 Search for a local minimum. Step number 32 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 DE= -2.15D-07 DEPred=-5.43D-08 R= 3.96D+00 Trust test= 3.96D+00 RLast= 7.88D-03 DXMaxT set to 1.22D+00 ITU= 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00047 0.00074 0.00112 0.00234 0.00614 Eigenvalues --- 0.01086 0.01273 0.01728 0.01815 0.01996 Eigenvalues --- 0.02215 0.02422 0.02736 0.02819 0.02843 Eigenvalues --- 0.02911 0.03452 0.04422 0.07138 0.08284 Eigenvalues --- 0.09886 0.12541 0.14438 0.15914 0.15967 Eigenvalues --- 0.15997 0.15999 0.16026 0.16109 0.17892 Eigenvalues --- 0.19386 0.21179 0.27063 0.28805 0.33195 Eigenvalues --- 0.34733 0.34790 0.34827 0.34939 0.35368 Eigenvalues --- 0.35968 0.35994 0.36061 0.36483 0.39046 Eigenvalues --- 0.48079 0.52865 0.56423 0.56656 0.60048 Eigenvalues --- 0.83063 En-DIIS/RFO-DIIS IScMMF= 0 using points: 32 31 30 29 28 RFO step: Lambda=-1.23094677D-08. DidBck=F Rises=F RFO-DIIS coefs: 2.16598 -1.07122 -0.41195 0.54509 -0.22790 Iteration 1 RMS(Cart)= 0.00139531 RMS(Int)= 0.00000094 Iteration 2 RMS(Cart)= 0.00000087 RMS(Int)= 0.00000033 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77341 0.00000 0.00006 0.00001 0.00007 2.77348 R2 2.77101 -0.00001 -0.00002 0.00000 -0.00002 2.77099 R3 6.24699 0.00000 -0.00336 -0.00020 -0.00355 6.24343 R4 6.20615 0.00001 0.00070 0.00045 0.00115 6.20730 R5 7.14718 0.00002 0.00275 0.00112 0.00388 7.15105 R6 7.04985 0.00000 -0.00339 -0.00047 -0.00387 7.04598 R7 7.27613 0.00000 -0.00072 -0.00030 -0.00102 7.27511 R8 2.56359 0.00000 -0.00002 -0.00001 -0.00003 2.56356 R9 2.73898 0.00000 0.00007 0.00000 0.00006 2.73905 R10 2.05353 0.00000 0.00000 0.00000 0.00000 2.05354 R11 2.76316 -0.00001 0.00001 0.00000 0.00001 2.76317 R12 2.05471 0.00000 0.00000 0.00000 0.00000 2.05471 R13 2.82795 0.00000 -0.00008 0.00003 -0.00006 2.82789 R14 2.55641 0.00000 0.00000 0.00000 0.00001 2.55641 R15 2.76201 0.00000 0.00004 0.00000 0.00004 2.76205 R16 2.55563 0.00000 -0.00001 0.00001 0.00000 2.55563 R17 2.55591 -0.00001 -0.00003 -0.00001 -0.00003 2.55588 R18 2.05406 0.00000 0.00000 0.00000 0.00000 2.05406 R19 2.05195 0.00000 0.00000 0.00000 0.00000 2.05195 R20 2.05001 0.00000 0.00001 0.00000 0.00001 2.05001 R21 2.05259 0.00000 -0.00001 0.00000 -0.00001 2.05258 R22 2.05219 0.00000 0.00000 0.00000 0.00000 2.05219 R23 2.05015 0.00000 0.00001 0.00000 0.00000 2.05016 A1 2.06733 0.00000 0.00008 0.00000 0.00008 2.06741 A2 2.13938 -0.00001 -0.00092 -0.00044 -0.00136 2.13803 A3 1.54471 0.00000 -0.00007 0.00005 -0.00001 1.54470 A4 1.83295 0.00000 0.00036 0.00019 0.00055 1.83350 A5 1.70727 0.00001 0.00075 0.00037 0.00111 1.70838 A6 0.69842 0.00000 -0.00015 -0.00008 -0.00023 0.69819 A7 1.73494 0.00001 -0.00025 0.00007 -0.00017 1.73477 A8 1.61975 -0.00001 -0.00089 -0.00026 -0.00115 1.61860 A9 2.00036 0.00001 0.00025 0.00024 0.00049 2.00085 A10 1.22832 -0.00001 -0.00095 -0.00024 -0.00120 1.22713 A11 2.10735 0.00000 0.00001 0.00001 0.00003 2.10738 A12 2.09706 0.00000 0.00010 -0.00001 0.00009 2.09715 A13 2.07869 0.00000 -0.00011 0.00000 -0.00011 2.07858 A14 1.60103 0.00000 0.00051 0.00008 0.00059 1.60162 A15 2.07833 0.00001 0.00085 0.00029 0.00114 2.07946 A16 1.32944 0.00000 0.00013 -0.00006 0.00007 1.32951 A17 2.12962 0.00000 -0.00005 0.00002 -0.00003 2.12960 A18 2.10338 0.00000 0.00004 0.00000 0.00004 2.10343 A19 2.04987 0.00000 0.00000 -0.00002 -0.00002 2.04985 A20 1.79670 0.00000 -0.00051 -0.00025 -0.00076 1.79594 A21 1.80177 0.00001 0.00092 0.00049 0.00141 1.80318 A22 2.03853 0.00000 0.00004 0.00000 0.00004 2.03857 A23 2.08436 0.00000 -0.00002 -0.00002 -0.00004 2.08432 A24 2.15960 0.00000 -0.00002 0.00002 0.00000 2.15960 A25 2.04123 0.00000 0.00002 0.00003 0.00005 2.04128 A26 2.15619 0.00000 -0.00005 0.00001 -0.00004 2.15615 A27 2.08520 -0.00001 0.00002 -0.00003 -0.00001 2.08519 A28 2.13357 0.00000 -0.00004 0.00002 -0.00002 2.13354 A29 2.04549 0.00000 -0.00003 -0.00001 -0.00004 2.04545 A30 2.10346 0.00000 0.00007 -0.00001 0.00006 2.10353 A31 2.10192 0.00000 0.00002 -0.00001 0.00001 2.10194 A32 2.07755 0.00000 -0.00009 0.00000 -0.00008 2.07747 A33 2.10368 0.00000 0.00007 0.00001 0.00007 2.10375 A34 2.14222 0.00000 -0.00001 0.00002 0.00000 2.14223 A35 2.10755 0.00000 0.00006 -0.00001 0.00005 2.10760 A36 2.03337 0.00000 -0.00005 -0.00001 -0.00006 2.03331 A37 2.10679 0.00000 0.00008 -0.00001 0.00007 2.10686 A38 2.14285 0.00000 -0.00002 0.00002 0.00000 2.14285 A39 2.03344 0.00000 -0.00006 -0.00001 -0.00007 2.03337 D1 0.26294 0.00000 0.00106 0.00048 0.00155 0.26449 D2 -1.83339 0.00000 0.00141 0.00053 0.00194 -1.83145 D3 -1.55303 0.00000 -0.00025 -0.00006 -0.00032 -1.55335 D4 2.63383 0.00000 0.00009 -0.00002 0.00008 2.63390 D5 -2.93543 0.00000 0.00114 0.00047 0.00161 -2.93383 D6 2.34286 0.00000 0.00123 0.00052 0.00175 2.34461 D7 -1.67575 0.00001 0.00141 0.00066 0.00207 -1.67368 D8 0.05341 0.00000 0.00107 0.00049 0.00156 0.05497 D9 2.31797 0.00000 0.00125 0.00063 0.00188 2.31986 D10 1.41824 0.00000 -0.00002 0.00008 0.00006 1.41830 D11 -2.60037 0.00000 0.00016 0.00022 0.00038 -2.59999 D12 1.21403 0.00001 0.00172 0.00054 0.00226 1.21630 D13 0.00881 0.00001 0.00051 0.00002 0.00053 0.00934 D14 3.12302 0.00001 0.00021 0.00018 0.00039 3.12341 D15 -3.11925 0.00000 0.00010 -0.00004 0.00006 -3.11919 D16 -0.00503 0.00000 -0.00019 0.00011 -0.00009 -0.00512 D17 1.45945 0.00000 0.00123 0.00012 0.00135 1.46080 D18 -1.69054 0.00000 0.00140 0.00019 0.00158 -1.68896 D19 1.77753 0.00000 0.00108 0.00003 0.00111 1.77864 D20 -1.37246 0.00000 0.00125 0.00010 0.00134 -1.37112 D21 0.05157 -0.00001 -0.00038 -0.00022 -0.00059 0.05098 D22 -3.09842 -0.00001 -0.00021 -0.00015 -0.00036 -3.09878 D23 -3.10342 -0.00001 0.00002 -0.00015 -0.00013 -3.10354 D24 0.02977 0.00000 0.00019 -0.00008 0.00010 0.02988 D25 -1.69161 0.00000 0.00055 0.00024 0.00078 -1.69083 D26 1.41151 0.00000 0.00035 0.00033 0.00069 1.41220 D27 -0.12807 0.00000 -0.00034 0.00033 -0.00001 -0.12808 D28 2.97505 0.00000 -0.00053 0.00043 -0.00010 2.97495 D29 3.04010 0.00000 -0.00005 0.00018 0.00013 3.04023 D30 -0.13996 0.00000 -0.00024 0.00028 0.00004 -0.13992 D31 -0.89390 0.00000 0.00103 -0.00013 0.00090 -0.89300 D32 2.28405 0.00000 0.00127 -0.00030 0.00097 2.28502 D33 0.18552 -0.00001 0.00004 -0.00048 -0.00044 0.18508 D34 -2.91972 0.00000 0.00029 -0.00065 -0.00036 -2.92008 D35 -2.91578 -0.00001 0.00024 -0.00059 -0.00034 -2.91612 D36 0.26217 -0.00001 0.00049 -0.00076 -0.00027 0.26190 D37 -1.98084 0.00000 0.00024 -0.00017 0.00008 -1.98076 D38 1.15024 0.00000 0.00013 -0.00014 -0.00001 1.15023 D39 -3.06170 0.00000 0.00054 -0.00017 0.00037 -3.06133 D40 0.06937 0.00000 0.00043 -0.00014 0.00029 0.06966 D41 0.03861 0.00000 0.00034 -0.00007 0.00027 0.03888 D42 -3.11351 0.00000 0.00022 -0.00004 0.00019 -3.11332 D43 -0.13661 0.00000 0.00008 0.00032 0.00040 -0.13621 D44 3.04410 0.00000 0.00014 0.00027 0.00041 3.04451 D45 2.97018 0.00000 -0.00015 0.00048 0.00033 2.97051 D46 -0.13229 0.00000 -0.00010 0.00043 0.00033 -0.13196 D47 -3.11383 0.00000 -0.00007 0.00005 -0.00002 -3.11385 D48 0.04392 0.00000 0.00008 -0.00013 -0.00005 0.04387 D49 0.06499 0.00000 0.00019 -0.00013 0.00005 0.06504 D50 -3.06045 0.00000 0.00033 -0.00031 0.00002 -3.06042 D51 0.01734 0.00000 0.00007 0.00003 0.00011 0.01745 D52 -3.11573 0.00000 -0.00009 -0.00004 -0.00013 -3.11585 D53 3.11854 0.00000 0.00001 0.00009 0.00010 3.11864 D54 -0.01452 0.00000 -0.00015 0.00002 -0.00014 -0.01466 Item Value Threshold Converged? Maximum Force 0.000020 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.006433 0.001800 NO RMS Displacement 0.001395 0.001200 NO Predicted change in Energy=-8.901600D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.097210 0.561170 -0.831181 2 8 0 -3.289004 0.893084 -0.041564 3 8 0 -1.980488 -0.791559 -1.384959 4 6 0 -0.309208 -0.439098 1.760758 5 6 0 0.256729 0.754412 1.451642 6 6 0 1.410001 0.857409 0.558668 7 6 0 2.048595 -0.426419 0.130459 8 6 0 1.329687 -1.660262 0.442088 9 6 0 0.222643 -1.673800 1.218978 10 1 0 -1.178670 -0.478830 2.411403 11 1 0 -0.155518 1.679762 1.846621 12 1 0 1.742101 -2.587429 0.052520 13 1 0 -0.276179 -2.609636 1.452330 14 6 0 1.812666 2.076051 0.131080 15 1 0 2.613874 2.210362 -0.587852 16 1 0 1.330527 2.979242 0.493811 17 6 0 3.253084 -0.494371 -0.480707 18 1 0 3.662334 -1.449825 -0.795278 19 1 0 3.865529 0.380755 -0.670615 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.467663 0.000000 3 O 1.466346 2.520902 0.000000 4 C 3.303882 3.728574 3.579517 0.000000 5 C 3.284760 3.849821 3.929564 1.356578 0.000000 6 C 3.784173 4.737321 4.241722 2.466097 1.462206 7 C 4.368956 5.500968 4.320108 2.866578 2.520054 8 C 4.277803 5.299604 3.879434 2.432305 2.828620 9 C 3.818371 4.528745 3.523155 1.449441 2.439572 10 H 3.526990 3.514642 3.892695 1.086684 2.121886 11 H 3.491710 3.742038 4.458818 2.126161 1.087303 12 H 5.043304 6.118402 4.375976 3.426554 3.915581 13 H 4.310984 4.855707 3.776279 2.192591 3.405996 14 C 4.302086 5.239872 4.990951 3.672081 2.431369 15 H 4.997335 6.072695 5.545726 4.591298 3.440270 16 H 4.399097 5.096935 5.358315 3.997365 2.649593 17 C 5.464672 6.702000 5.319424 4.209174 3.777774 18 H 6.100634 7.374172 5.711609 4.829911 4.637397 19 H 5.967628 7.200384 6.005041 4.900220 4.203216 6 7 8 9 10 6 C 0.000000 7 C 1.496456 0.000000 8 C 2.521648 1.461612 0.000000 9 C 2.872778 2.464738 1.352512 0.000000 10 H 3.452446 3.952303 3.400859 2.193971 0.000000 11 H 2.187679 3.498475 3.915904 3.432684 2.454657 12 H 3.497626 2.184028 1.086962 2.122285 4.305975 13 H 3.957555 3.452296 2.121486 1.085847 2.504925 14 C 1.352797 2.513568 3.780216 4.215814 4.547019 15 H 2.143431 2.790721 4.206143 4.906051 5.532691 16 H 2.124310 3.499453 4.639792 4.837775 4.683106 17 C 2.510889 1.352381 2.431113 3.669272 5.291974 18 H 3.497071 2.123323 2.648887 3.992351 5.887356 19 H 2.787104 2.143478 3.440109 4.589376 5.973413 11 12 13 14 15 11 H 0.000000 12 H 5.002867 0.000000 13 H 4.309172 2.456300 0.000000 14 C 2.640809 4.664676 5.297607 0.000000 15 H 3.725282 4.918217 5.978890 1.084821 0.000000 16 H 2.393129 5.599282 5.893709 1.086179 1.846118 17 C 4.664963 2.635962 4.546061 3.009345 2.781303 18 H 5.599102 2.387509 4.680682 4.087935 3.813038 19 H 4.918608 3.720482 5.532004 2.780465 2.218321 16 17 18 19 16 H 0.000000 17 C 4.088019 0.000000 18 H 5.168724 1.085971 0.000000 19 H 3.812382 1.084895 1.846037 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 16 0 2.217470 -0.362131 -0.582943 2 8 0 3.302288 -0.452585 0.401446 3 8 0 2.044143 0.894735 -1.318073 4 6 0 -0.043422 0.693339 1.582695 5 6 0 -0.425133 -0.588339 1.354872 6 6 0 -1.410030 -0.933486 0.330714 7 6 0 -2.108013 0.204760 -0.345005 8 6 0 -1.580692 1.545479 -0.098604 9 6 0 -0.613878 1.783641 0.816732 10 1 0 0.706596 0.913627 2.337564 11 1 0 0.017505 -1.405016 1.919972 12 1 0 -2.024519 2.364536 -0.658649 13 1 0 -0.259091 2.794433 0.994186 14 6 0 -1.610477 -2.232983 0.012612 15 1 0 -2.272905 -2.545714 -0.787528 16 1 0 -1.096576 -3.022759 0.552932 17 6 0 -3.204667 0.053466 -1.121789 18 1 0 -3.659909 0.909233 -1.611432 19 1 0 -3.684201 -0.906700 -1.280304 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5026296 0.6021435 0.5577461 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 651.9822603160 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= 5.10D-04 NBF= 185 NBsUse= 185 1.00D-06 EigRej= -1.00D+00 NBFU= 185 Initial guess from the checkpoint file: "H:\Trans_states_complab\tut_ex3_xyl_chel\extra_endo_reactants_B3LYPmin.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001427 -0.000006 0.000361 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) = -858.197635889 A.U. after 9 cycles NFock= 9 Conv=0.44D-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 16 -0.000045229 0.000021808 -0.000002849 2 8 0.000023180 -0.000008501 -0.000019051 3 8 -0.000018155 -0.000009899 -0.000001304 4 6 0.000036628 -0.000036493 0.000022555 5 6 0.000016858 0.000002505 0.000001201 6 6 -0.000011503 0.000028690 0.000010519 7 6 -0.000000137 -0.000022580 0.000000744 8 6 0.000012208 0.000011383 -0.000002335 9 6 -0.000010374 0.000007647 0.000006742 10 1 -0.000010658 0.000014291 -0.000014074 11 1 -0.000007532 -0.000000467 -0.000006631 12 1 -0.000002594 -0.000001625 0.000002696 13 1 0.000005612 -0.000001987 0.000000135 14 6 0.000013799 0.000003715 0.000003526 15 1 0.000005257 -0.000000821 0.000008152 16 1 -0.000008791 -0.000002177 -0.000003128 17 6 0.000007837 -0.000000098 -0.000008839 18 1 -0.000003610 -0.000004080 0.000004281 19 1 -0.000002796 -0.000001313 -0.000002341 ------------------------------------------------------------------- Cartesian Forces: Max 0.000045229 RMS 0.000013734 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000033770 RMS 0.000006820 Search for a local minimum. Step number 33 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 DE= -2.61D-07 DEPred=-8.90D-08 R= 2.94D+00 Trust test= 2.94D+00 RLast= 9.79D-03 DXMaxT set to 1.22D+00 ITU= 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00044 0.00073 0.00083 0.00239 0.00523 Eigenvalues --- 0.00690 0.01188 0.01686 0.01743 0.01951 Eigenvalues --- 0.02174 0.02460 0.02711 0.02818 0.02843 Eigenvalues --- 0.02910 0.03808 0.04566 0.06990 0.08358 Eigenvalues --- 0.10093 0.12862 0.14536 0.15910 0.15986 Eigenvalues --- 0.15999 0.16003 0.16032 0.16668 0.18010 Eigenvalues --- 0.19395 0.21371 0.27197 0.28806 0.33267 Eigenvalues --- 0.34735 0.34795 0.34827 0.34939 0.35656 Eigenvalues --- 0.35975 0.35994 0.36094 0.36586 0.39562 Eigenvalues --- 0.48099 0.52894 0.56429 0.56652 0.64181 Eigenvalues --- 0.83870 En-DIIS/RFO-DIIS IScMMF= 0 using points: 33 32 31 30 29 RFO step: Lambda=-1.64750272D-08. DidBck=F Rises=F RFO-DIIS coefs: 2.31010 -1.26236 -0.33307 0.34674 -0.06140 Iteration 1 RMS(Cart)= 0.00212127 RMS(Int)= 0.00000206 Iteration 2 RMS(Cart)= 0.00000196 RMS(Int)= 0.00000067 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000067 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77348 -0.00003 0.00005 -0.00003 0.00003 2.77351 R2 2.77099 0.00001 -0.00001 0.00001 0.00000 2.77099 R3 6.24343 0.00001 -0.00310 -0.00034 -0.00344 6.23999 R4 6.20730 0.00001 0.00151 0.00135 0.00286 6.21016 R5 7.15105 0.00002 0.00488 0.00274 0.00762 7.15867 R6 7.04598 0.00001 -0.00307 -0.00005 -0.00312 7.04287 R7 7.27511 0.00000 -0.00033 0.00058 0.00026 7.27536 R8 2.56356 0.00000 -0.00003 0.00000 -0.00003 2.56353 R9 2.73905 -0.00001 0.00007 0.00000 0.00006 2.73911 R10 2.05354 0.00000 0.00001 0.00000 0.00001 2.05354 R11 2.76317 -0.00001 0.00001 0.00000 0.00001 2.76318 R12 2.05471 0.00000 0.00000 0.00000 0.00000 2.05470 R13 2.82789 0.00002 -0.00006 0.00003 -0.00003 2.82786 R14 2.55641 0.00000 0.00001 0.00000 0.00001 2.55642 R15 2.76205 -0.00001 0.00004 0.00000 0.00003 2.76208 R16 2.55563 0.00000 0.00000 0.00000 0.00001 2.55564 R17 2.55588 0.00000 -0.00004 0.00000 -0.00004 2.55584 R18 2.05406 0.00000 0.00000 0.00000 0.00000 2.05406 R19 2.05195 0.00000 0.00000 0.00000 0.00000 2.05195 R20 2.05001 0.00000 0.00001 0.00000 0.00000 2.05002 R21 2.05258 0.00000 -0.00001 0.00000 -0.00001 2.05257 R22 2.05219 0.00000 0.00000 0.00000 0.00000 2.05218 R23 2.05016 0.00000 0.00000 0.00000 0.00000 2.05016 A1 2.06741 -0.00001 0.00009 -0.00003 0.00006 2.06747 A2 2.13803 0.00000 -0.00127 -0.00058 -0.00184 2.13618 A3 1.54470 0.00001 0.00001 -0.00019 -0.00018 1.54452 A4 1.83350 0.00001 0.00054 0.00009 0.00063 1.83413 A5 1.70838 0.00001 0.00109 0.00050 0.00159 1.70997 A6 0.69819 0.00000 -0.00033 -0.00021 -0.00054 0.69764 A7 1.73477 0.00001 0.00027 -0.00006 0.00021 1.73498 A8 1.61860 -0.00001 -0.00145 -0.00069 -0.00215 1.61646 A9 2.00085 0.00000 0.00088 0.00023 0.00111 2.00196 A10 1.22713 -0.00001 -0.00144 -0.00058 -0.00202 1.22511 A11 2.10738 0.00000 0.00003 0.00000 0.00003 2.10740 A12 2.09715 -0.00001 0.00010 -0.00003 0.00007 2.09723 A13 2.07858 0.00001 -0.00012 0.00003 -0.00009 2.07849 A14 1.60162 -0.00001 0.00028 0.00010 0.00037 1.60200 A15 2.07946 0.00000 0.00137 0.00050 0.00187 2.08134 A16 1.32951 0.00000 -0.00018 -0.00014 -0.00032 1.32918 A17 2.12960 0.00000 -0.00003 0.00002 -0.00001 2.12959 A18 2.10343 0.00000 0.00006 0.00001 0.00006 2.10349 A19 2.04985 0.00000 -0.00003 -0.00002 -0.00005 2.04980 A20 1.79594 0.00000 -0.00056 -0.00018 -0.00074 1.79520 A21 1.80318 0.00000 0.00139 0.00054 0.00193 1.80511 A22 2.03857 0.00000 0.00005 -0.00001 0.00005 2.03861 A23 2.08432 0.00000 -0.00006 -0.00003 -0.00009 2.08423 A24 2.15960 0.00000 0.00001 0.00003 0.00004 2.15965 A25 2.04128 0.00000 0.00007 -0.00001 0.00006 2.04134 A26 2.15615 0.00001 -0.00004 0.00003 -0.00001 2.15614 A27 2.08519 -0.00001 -0.00003 -0.00003 -0.00005 2.08514 A28 2.13354 0.00000 -0.00002 0.00002 0.00000 2.13355 A29 2.04545 0.00000 -0.00005 0.00000 -0.00006 2.04539 A30 2.10353 -0.00001 0.00007 -0.00002 0.00005 2.10358 A31 2.10194 0.00000 0.00002 -0.00001 0.00001 2.10195 A32 2.07747 0.00001 -0.00010 0.00001 -0.00008 2.07739 A33 2.10375 0.00000 0.00008 -0.00001 0.00007 2.10382 A34 2.14223 0.00000 0.00001 0.00002 0.00003 2.14226 A35 2.10760 -0.00001 0.00005 -0.00002 0.00003 2.10763 A36 2.03331 0.00000 -0.00006 0.00000 -0.00006 2.03326 A37 2.10686 -0.00001 0.00006 -0.00002 0.00004 2.10690 A38 2.14285 0.00000 0.00001 0.00002 0.00003 2.14288 A39 2.03337 0.00000 -0.00007 0.00000 -0.00007 2.03330 D1 0.26449 0.00001 0.00155 0.00096 0.00251 0.26700 D2 -1.83145 0.00000 0.00196 0.00109 0.00305 -1.82840 D3 -1.55335 0.00000 -0.00027 -0.00014 -0.00042 -1.55376 D4 2.63390 -0.00001 0.00013 -0.00001 0.00012 2.63402 D5 -2.93383 0.00001 0.00147 0.00102 0.00249 -2.93133 D6 2.34461 0.00000 0.00163 0.00097 0.00260 2.34722 D7 -1.67368 0.00000 0.00205 0.00119 0.00324 -1.67045 D8 0.05497 0.00000 0.00139 0.00095 0.00235 0.05731 D9 2.31986 0.00000 0.00181 0.00117 0.00298 2.32284 D10 1.41830 -0.00001 -0.00007 -0.00006 -0.00014 1.41817 D11 -2.59999 0.00000 0.00034 0.00016 0.00050 -2.59950 D12 1.21630 0.00000 0.00221 0.00113 0.00334 1.21964 D13 0.00934 0.00000 0.00067 -0.00004 0.00063 0.00997 D14 3.12341 0.00000 0.00055 0.00005 0.00060 3.12400 D15 -3.11919 0.00000 0.00007 0.00006 0.00013 -3.11906 D16 -0.00512 0.00000 -0.00006 0.00015 0.00009 -0.00502 D17 1.46080 0.00000 0.00139 0.00076 0.00215 1.46295 D18 -1.68896 0.00000 0.00166 0.00072 0.00239 -1.68658 D19 1.77864 0.00000 0.00116 0.00050 0.00166 1.78030 D20 -1.37112 0.00000 0.00143 0.00046 0.00190 -1.36922 D21 0.05098 0.00000 -0.00079 0.00002 -0.00077 0.05021 D22 -3.09878 0.00000 -0.00051 -0.00002 -0.00053 -3.09931 D23 -3.10354 -0.00001 -0.00018 -0.00008 -0.00027 -3.10381 D24 0.02988 -0.00001 0.00009 -0.00012 -0.00003 0.02985 D25 -1.69083 0.00000 0.00066 0.00006 0.00073 -1.69011 D26 1.41220 0.00000 0.00056 0.00009 0.00065 1.41285 D27 -0.12808 0.00000 0.00009 0.00008 0.00017 -0.12791 D28 2.97495 0.00001 -0.00001 0.00011 0.00010 2.97505 D29 3.04023 0.00000 0.00021 0.00000 0.00021 3.04043 D30 -0.13992 0.00001 0.00011 0.00002 0.00013 -0.13979 D31 -0.89300 0.00000 0.00076 0.00046 0.00122 -0.89178 D32 2.28502 0.00000 0.00083 0.00049 0.00132 2.28634 D33 0.18508 0.00000 -0.00072 -0.00011 -0.00083 0.18425 D34 -2.92008 0.00000 -0.00066 -0.00007 -0.00072 -2.92080 D35 -2.91612 -0.00001 -0.00061 -0.00013 -0.00075 -2.91687 D36 0.26190 -0.00001 -0.00055 -0.00010 -0.00064 0.26126 D37 -1.98076 -0.00001 -0.00016 -0.00027 -0.00043 -1.98119 D38 1.15023 -0.00001 -0.00023 -0.00029 -0.00052 1.14971 D39 -3.06133 -0.00001 0.00038 -0.00005 0.00033 -3.06100 D40 0.06966 0.00000 0.00031 -0.00007 0.00024 0.06990 D41 0.03888 0.00000 0.00027 -0.00002 0.00025 0.03912 D42 -3.11332 0.00000 0.00020 -0.00004 0.00016 -3.11316 D43 -0.13621 0.00000 0.00065 0.00009 0.00074 -0.13547 D44 3.04451 0.00000 0.00062 0.00006 0.00068 3.04519 D45 2.97051 0.00000 0.00058 0.00006 0.00064 2.97115 D46 -0.13196 0.00000 0.00055 0.00003 0.00057 -0.13138 D47 -3.11385 0.00000 -0.00008 -0.00006 -0.00014 -3.11399 D48 0.04387 0.00000 -0.00010 0.00001 -0.00009 0.04378 D49 0.06504 0.00000 -0.00001 -0.00002 -0.00003 0.06501 D50 -3.06042 0.00000 -0.00003 0.00005 0.00001 -3.06041 D51 0.01745 0.00000 0.00009 -0.00005 0.00005 0.01749 D52 -3.11585 0.00000 -0.00018 -0.00001 -0.00019 -3.11605 D53 3.11864 0.00000 0.00012 -0.00001 0.00011 3.11875 D54 -0.01466 0.00000 -0.00015 0.00002 -0.00013 -0.01479 Item Value Threshold Converged? Maximum Force 0.000034 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.010836 0.001800 NO RMS Displacement 0.002121 0.001200 NO Predicted change in Energy=-1.080516D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.100339 0.558107 -0.830761 2 8 0 -3.290268 0.893328 -0.039703 3 8 0 -1.986222 -0.796031 -1.381632 4 6 0 -0.309908 -0.438344 1.758649 5 6 0 0.256865 0.755014 1.450559 6 6 0 1.411060 0.857826 0.558750 7 6 0 2.049378 -0.426091 0.130453 8 6 0 1.330087 -1.659844 0.441625 9 6 0 0.222377 -1.673189 1.217533 10 1 0 -1.180101 -0.478007 2.408326 11 1 0 -0.155320 1.680433 1.845438 12 1 0 1.742778 -2.587062 0.052472 13 1 0 -0.276882 -2.608895 1.450470 14 6 0 1.814684 2.076512 0.132180 15 1 0 2.616442 2.210855 -0.586135 16 1 0 1.332769 2.979755 0.495067 17 6 0 3.254058 -0.494273 -0.480318 18 1 0 3.663208 -1.449770 -0.794883 19 1 0 3.866828 0.380698 -0.669889 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.467677 0.000000 3 O 1.466346 2.520960 0.000000 4 C 3.302061 3.726924 3.577616 0.000000 5 C 3.286276 3.849956 3.931728 1.356560 0.000000 6 C 3.788205 4.739397 4.247570 2.466079 1.462210 7 C 4.371812 5.502876 4.325428 2.866602 2.520078 8 C 4.278563 5.300758 3.881797 2.432323 2.828656 9 C 3.816963 4.528391 3.521786 1.449474 2.439603 10 H 3.523075 3.510870 3.887769 1.086687 2.121917 11 H 3.493531 3.741817 4.460836 2.126181 1.087302 12 H 5.043981 6.119898 4.378343 3.426594 3.915618 13 H 4.308006 4.854552 3.772150 2.192568 3.405990 14 C 4.308157 5.243090 4.999002 3.672028 2.431312 15 H 5.003942 6.076486 5.555060 4.591273 3.440232 16 H 4.405500 5.100159 5.366029 3.997302 2.649529 17 C 5.468079 6.704311 5.325783 4.209271 3.777854 18 H 6.103388 7.376397 5.717317 4.830027 4.637485 19 H 5.971972 7.203051 6.012443 4.900383 4.203362 6 7 8 9 10 6 C 0.000000 7 C 1.496440 0.000000 8 C 2.521694 1.461628 0.000000 9 C 2.872803 2.464738 1.352491 0.000000 10 H 3.452462 3.952333 3.400837 2.193945 0.000000 11 H 2.187646 3.498473 3.915939 3.432739 2.454767 12 H 3.497658 2.184006 1.086962 2.122298 4.305971 13 H 3.957583 3.452327 2.121511 1.085847 2.504791 14 C 1.352801 2.513584 3.780337 4.215885 4.546993 15 H 2.143454 2.790796 4.206342 4.906176 5.532677 16 H 2.124327 3.499466 4.639908 4.837852 4.683075 17 C 2.510872 1.352385 2.431091 3.669283 5.292098 18 H 3.497070 2.123349 2.648876 3.992375 5.887489 19 H 2.787114 2.143497 3.440107 4.589427 5.973632 11 12 13 14 15 11 H 0.000000 12 H 5.002901 0.000000 13 H 4.309189 2.456399 0.000000 14 C 2.640652 4.664810 5.297694 0.000000 15 H 3.725125 4.918446 5.979052 1.084823 0.000000 16 H 2.392937 5.599415 5.893791 1.086175 1.846082 17 C 4.665014 2.635830 4.546109 3.009301 2.781271 18 H 5.599163 2.387362 4.680757 4.087928 3.813066 19 H 4.918725 3.720349 5.532081 2.780359 2.218097 16 17 18 19 16 H 0.000000 17 C 4.087982 0.000000 18 H 5.168715 1.085969 0.000000 19 H 3.812306 1.084896 1.845995 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 16 0 2.218836 -0.360274 -0.584598 2 8 0 3.302090 -0.458728 0.400766 3 8 0 2.048861 0.901299 -1.312413 4 6 0 -0.041761 0.686408 1.582835 5 6 0 -0.426135 -0.593858 1.351681 6 6 0 -1.412836 -0.934129 0.327622 7 6 0 -2.109293 0.207367 -0.344141 8 6 0 -1.579769 1.546498 -0.093761 9 6 0 -0.611593 1.780153 0.821265 10 1 0 0.709604 0.903134 2.337401 11 1 0 0.015588 -1.413070 1.913817 12 1 0 -2.023055 2.368049 -0.650572 13 1 0 -0.254984 2.789777 1.001690 14 6 0 -1.616090 -2.232346 0.006081 15 1 0 -2.279751 -2.541588 -0.794396 16 1 0 -1.103279 -3.024640 0.543735 17 6 0 -3.206611 0.060306 -1.120807 18 1 0 -3.660814 0.918340 -1.607435 19 1 0 -3.687779 -0.898570 -1.282152 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5035929 0.6016209 0.5570704 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 651.8978350227 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= 5.10D-04 NBF= 185 NBsUse= 185 1.00D-06 EigRej= -1.00D+00 NBFU= 185 Initial guess from the checkpoint file: "H:\Trans_states_complab\tut_ex3_xyl_chel\extra_endo_reactants_B3LYPmin.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.001886 0.000046 0.000448 Ang= -0.22 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) = -858.197636267 A.U. after 9 cycles NFock= 9 Conv=0.57D-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 16 -0.000045932 0.000039519 -0.000001085 2 8 0.000034991 -0.000020225 -0.000027675 3 8 -0.000029568 -0.000012207 0.000000378 4 6 0.000058099 -0.000064756 0.000059241 5 6 0.000029485 0.000008442 -0.000006692 6 6 -0.000031612 0.000041822 0.000009581 7 6 0.000013362 -0.000039665 0.000005997 8 6 0.000024065 0.000023001 -0.000008138 9 6 -0.000042868 0.000019490 -0.000007093 10 1 -0.000008224 0.000022646 -0.000011995 11 1 -0.000020031 -0.000002670 -0.000014537 12 1 -0.000007462 -0.000003881 0.000002854 13 1 0.000012089 -0.000004905 -0.000001784 14 6 0.000017740 0.000004273 -0.000002098 15 1 0.000013365 -0.000003255 0.000017114 16 1 -0.000018776 -0.000003931 -0.000006800 17 6 0.000015416 0.000003401 -0.000009581 18 1 -0.000007921 -0.000007800 0.000006016 19 1 -0.000006217 0.000000701 -0.000003705 ------------------------------------------------------------------- Cartesian Forces: Max 0.000064756 RMS 0.000023175 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000048784 RMS 0.000010302 Search for a local minimum. Step number 34 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 DE= -3.77D-07 DEPred=-1.08D-07 R= 3.49D+00 Trust test= 3.49D+00 RLast= 1.43D-02 DXMaxT set to 1.22D+00 ITU= 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00039 0.00052 0.00078 0.00239 0.00327 Eigenvalues --- 0.00617 0.01184 0.01648 0.01742 0.01946 Eigenvalues --- 0.02170 0.02478 0.02703 0.02818 0.02842 Eigenvalues --- 0.02912 0.03904 0.05242 0.06976 0.08376 Eigenvalues --- 0.10441 0.13051 0.14713 0.15897 0.15987 Eigenvalues --- 0.15999 0.16004 0.16034 0.17265 0.18134 Eigenvalues --- 0.19371 0.21810 0.27193 0.28825 0.33290 Eigenvalues --- 0.34735 0.34796 0.34827 0.34939 0.35779 Eigenvalues --- 0.35983 0.35994 0.36155 0.36747 0.39835 Eigenvalues --- 0.48103 0.53046 0.56437 0.56671 0.65650 Eigenvalues --- 0.83864 En-DIIS/RFO-DIIS IScMMF= 0 using points: 34 33 32 31 30 RFO step: Lambda=-2.89911039D-08. DidBck=F Rises=F RFO-DIIS coefs: 3.63214 -3.09743 -1.10804 1.85464 -0.28132 Iteration 1 RMS(Cart)= 0.00486914 RMS(Int)= 0.00001032 Iteration 2 RMS(Cart)= 0.00001002 RMS(Int)= 0.00000293 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000293 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77351 -0.00005 -0.00002 0.00002 0.00000 2.77351 R2 2.77099 0.00001 0.00004 -0.00003 0.00000 2.77100 R3 6.23999 0.00002 -0.00386 -0.00150 -0.00536 6.23463 R4 6.21016 0.00001 0.00660 -0.00010 0.00650 6.21666 R5 7.15867 0.00002 0.01543 0.00301 0.01844 7.17711 R6 7.04287 0.00001 -0.00350 -0.00191 -0.00540 7.03746 R7 7.27536 -0.00001 0.00172 -0.00161 0.00011 7.27547 R8 2.56353 0.00001 -0.00006 -0.00001 -0.00006 2.56347 R9 2.73911 -0.00002 0.00007 0.00001 0.00008 2.73919 R10 2.05354 0.00000 0.00001 0.00000 0.00001 2.05355 R11 2.76318 -0.00002 0.00001 0.00000 0.00001 2.76318 R12 2.05470 0.00000 0.00000 0.00000 0.00000 2.05470 R13 2.82786 0.00003 0.00003 0.00002 0.00004 2.82791 R14 2.55642 0.00000 0.00002 -0.00001 0.00001 2.55643 R15 2.76208 -0.00002 0.00003 0.00001 0.00004 2.76211 R16 2.55564 0.00000 0.00002 0.00000 0.00002 2.55566 R17 2.55584 0.00001 -0.00006 0.00000 -0.00006 2.55578 R18 2.05406 0.00000 0.00000 0.00000 0.00000 2.05406 R19 2.05195 0.00000 0.00000 0.00000 0.00000 2.05195 R20 2.05002 0.00000 0.00000 0.00000 0.00000 2.05002 R21 2.05257 0.00000 -0.00001 0.00000 -0.00001 2.05256 R22 2.05218 0.00000 -0.00001 0.00000 -0.00001 2.05218 R23 2.05016 0.00000 -0.00001 0.00000 0.00000 2.05015 A1 2.06747 -0.00002 0.00003 0.00001 0.00005 2.06752 A2 2.13618 0.00000 -0.00344 -0.00101 -0.00445 2.13174 A3 1.54452 0.00001 -0.00024 -0.00007 -0.00030 1.54422 A4 1.83413 0.00002 0.00113 0.00032 0.00146 1.83559 A5 1.70997 0.00002 0.00292 0.00075 0.00367 1.71364 A6 0.69764 0.00000 -0.00118 -0.00020 -0.00138 0.69626 A7 1.73498 0.00000 0.00067 0.00060 0.00127 1.73625 A8 1.61646 -0.00001 -0.00414 -0.00110 -0.00524 1.61121 A9 2.00196 0.00000 0.00219 0.00104 0.00323 2.00519 A10 1.22511 -0.00001 -0.00378 -0.00108 -0.00485 1.22026 A11 2.10740 0.00000 0.00004 -0.00001 0.00002 2.10742 A12 2.09723 -0.00001 0.00005 -0.00002 0.00003 2.09726 A13 2.07849 0.00001 -0.00008 0.00003 -0.00005 2.07844 A14 1.60200 -0.00001 0.00032 -0.00047 -0.00015 1.60184 A15 2.08134 0.00000 0.00346 0.00132 0.00478 2.08612 A16 1.32918 -0.00001 -0.00084 -0.00080 -0.00163 1.32755 A17 2.12959 0.00001 0.00004 0.00004 0.00008 2.12967 A18 2.10349 0.00000 0.00010 -0.00002 0.00008 2.10357 A19 2.04980 0.00000 -0.00013 -0.00002 -0.00015 2.04965 A20 1.79520 0.00000 -0.00116 0.00005 -0.00110 1.79410 A21 1.80511 0.00000 0.00342 0.00105 0.00447 1.80958 A22 2.03861 0.00000 0.00005 0.00005 0.00010 2.03871 A23 2.08423 0.00000 -0.00018 -0.00005 -0.00023 2.08400 A24 2.15965 0.00000 0.00013 0.00002 0.00014 2.15979 A25 2.04134 -0.00001 0.00010 0.00000 0.00010 2.04144 A26 2.15614 0.00002 0.00005 0.00004 0.00009 2.15623 A27 2.08514 -0.00001 -0.00015 -0.00004 -0.00019 2.08495 A28 2.13355 0.00001 0.00006 0.00005 0.00011 2.13366 A29 2.04539 0.00000 -0.00009 -0.00003 -0.00012 2.04527 A30 2.10358 -0.00001 0.00004 -0.00001 0.00002 2.10360 A31 2.10195 0.00000 0.00000 0.00000 0.00000 2.10195 A32 2.07739 0.00001 -0.00008 0.00000 -0.00008 2.07731 A33 2.10382 -0.00001 0.00009 0.00000 0.00008 2.10391 A34 2.14226 0.00000 0.00009 0.00004 0.00012 2.14238 A35 2.10763 -0.00001 -0.00001 -0.00001 -0.00002 2.10761 A36 2.03326 0.00001 -0.00008 -0.00002 -0.00010 2.03315 A37 2.10690 -0.00001 0.00001 -0.00001 0.00000 2.10690 A38 2.14288 0.00000 0.00009 0.00004 0.00013 2.14301 A39 2.03330 0.00001 -0.00009 -0.00003 -0.00012 2.03318 D1 0.26700 0.00002 0.00462 0.00126 0.00588 0.27289 D2 -1.82840 0.00000 0.00551 0.00138 0.00689 -1.82151 D3 -1.55376 -0.00001 -0.00072 -0.00008 -0.00081 -1.55457 D4 2.63402 -0.00002 0.00016 0.00004 0.00020 2.63422 D5 -2.93133 0.00001 0.00450 0.00105 0.00555 -2.92578 D6 2.34722 -0.00001 0.00451 0.00086 0.00537 2.35258 D7 -1.67045 0.00000 0.00578 0.00143 0.00720 -1.66325 D8 0.05731 0.00000 0.00420 0.00086 0.00506 0.06238 D9 2.32284 0.00001 0.00546 0.00143 0.00690 2.32974 D10 1.41817 -0.00001 -0.00032 -0.00026 -0.00058 1.41759 D11 -2.59950 0.00000 0.00095 0.00030 0.00126 -2.59824 D12 1.21964 -0.00001 0.00589 0.00126 0.00717 1.22680 D13 0.00997 -0.00001 0.00088 -0.00021 0.00067 0.01064 D14 3.12400 -0.00001 0.00108 0.00010 0.00119 3.12519 D15 -3.11906 0.00000 0.00026 -0.00021 0.00005 -3.11901 D16 -0.00502 0.00000 0.00046 0.00010 0.00056 -0.00446 D17 1.46295 0.00001 0.00380 0.00089 0.00469 1.46764 D18 -1.68658 0.00000 0.00414 0.00090 0.00504 -1.68153 D19 1.78030 0.00000 0.00283 0.00074 0.00357 1.78388 D20 -1.36922 0.00000 0.00317 0.00076 0.00393 -1.36529 D21 0.05021 0.00001 -0.00130 -0.00004 -0.00134 0.04887 D22 -3.09931 0.00001 -0.00095 -0.00003 -0.00099 -3.10030 D23 -3.10381 0.00000 -0.00068 -0.00004 -0.00072 -3.10453 D24 0.02985 -0.00001 -0.00034 -0.00002 -0.00036 0.02949 D25 -1.69011 0.00000 0.00111 0.00000 0.00112 -1.68899 D26 1.41285 0.00000 0.00112 0.00029 0.00140 1.41425 D27 -0.12791 0.00001 0.00068 0.00064 0.00132 -0.12659 D28 2.97505 0.00001 0.00068 0.00092 0.00161 2.97665 D29 3.04043 0.00001 0.00048 0.00034 0.00082 3.04125 D30 -0.13979 0.00001 0.00048 0.00062 0.00110 -0.13869 D31 -0.89178 0.00000 0.00186 0.00034 0.00221 -0.88958 D32 2.28634 0.00000 0.00183 0.00019 0.00201 2.28836 D33 0.18425 0.00000 -0.00180 -0.00081 -0.00262 0.18164 D34 -2.92080 0.00000 -0.00184 -0.00097 -0.00281 -2.92361 D35 -2.91687 0.00000 -0.00180 -0.00111 -0.00291 -2.91978 D36 0.26126 -0.00001 -0.00183 -0.00127 -0.00310 0.25816 D37 -1.98119 -0.00002 -0.00125 -0.00122 -0.00247 -1.98366 D38 1.14971 -0.00001 -0.00134 -0.00117 -0.00251 1.14720 D39 -3.06100 -0.00001 0.00022 -0.00054 -0.00032 -3.06132 D40 0.06990 -0.00001 0.00013 -0.00050 -0.00037 0.06954 D41 0.03912 -0.00001 0.00022 -0.00023 -0.00002 0.03911 D42 -3.11316 -0.00001 0.00013 -0.00019 -0.00006 -3.11322 D43 -0.13547 0.00000 0.00148 0.00061 0.00209 -0.13338 D44 3.04519 0.00000 0.00132 0.00034 0.00166 3.04685 D45 2.97115 0.00000 0.00151 0.00077 0.00228 2.97343 D46 -0.13138 0.00000 0.00135 0.00050 0.00185 -0.12953 D47 -3.11399 0.00000 -0.00017 -0.00022 -0.00039 -3.11438 D48 0.04378 0.00000 -0.00027 -0.00018 -0.00045 0.04333 D49 0.06501 0.00000 -0.00021 -0.00038 -0.00059 0.06441 D50 -3.06041 -0.00001 -0.00031 -0.00034 -0.00065 -3.06106 D51 0.01749 0.00000 0.00005 -0.00018 -0.00012 0.01737 D52 -3.11605 0.00000 -0.00029 -0.00019 -0.00048 -3.11653 D53 3.11875 0.00000 0.00022 0.00010 0.00032 3.11906 D54 -0.01479 0.00000 -0.00013 0.00008 -0.00004 -0.01484 Item Value Threshold Converged? Maximum Force 0.000049 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.026715 0.001800 NO RMS Displacement 0.004869 0.001200 NO Predicted change in Energy=-9.145962D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.108194 0.552128 -0.830238 2 8 0 -3.293560 0.894656 -0.035470 3 8 0 -2.000360 -0.805026 -1.374924 4 6 0 -0.311381 -0.436988 1.753942 5 6 0 0.256700 0.756127 1.447458 6 6 0 1.413339 0.858631 0.558781 7 6 0 2.051404 -0.425475 0.130592 8 6 0 1.331694 -1.659116 0.441334 9 6 0 0.222352 -1.672144 1.214857 10 1 0 -1.183371 -0.476364 2.401234 11 1 0 -0.155820 1.681699 1.841621 12 1 0 1.745276 -2.586487 0.053490 13 1 0 -0.277448 -2.607710 1.447179 14 6 0 1.819453 2.077501 0.135097 15 1 0 2.623391 2.212155 -0.580720 16 1 0 1.337406 2.980713 0.497863 17 6 0 3.256185 -0.494103 -0.479953 18 1 0 3.665216 -1.449791 -0.794082 19 1 0 3.869211 0.380613 -0.669859 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.467677 0.000000 3 O 1.466349 2.520997 0.000000 4 C 3.299223 3.724066 3.574619 0.000000 5 C 3.289716 3.850014 3.936668 1.356530 0.000000 6 C 3.797962 4.744401 4.261492 2.466111 1.462214 7 C 4.379630 5.508082 4.339058 2.866732 2.520175 8 C 4.282444 5.304910 3.889839 2.432330 2.828656 9 C 3.815920 4.529174 3.521265 1.449514 2.439627 10 H 3.515040 3.502874 3.877481 1.086694 2.121915 11 H 3.496645 3.740097 4.464560 2.126199 1.087300 12 H 5.047882 6.125042 4.386771 3.426619 3.915619 13 H 4.303817 4.854045 3.765947 2.192553 3.405982 14 C 4.322620 5.250821 5.017977 3.672025 2.431156 15 H 5.020542 6.086330 5.577922 4.591459 3.440168 16 H 4.419732 5.107047 5.383292 3.997114 2.649234 17 C 5.476665 6.710096 5.341246 4.209642 3.778214 18 H 6.110749 7.382174 5.731653 4.830272 4.637732 19 H 5.982015 7.209160 6.029487 4.901085 4.204079 6 7 8 9 10 6 C 0.000000 7 C 1.496463 0.000000 8 C 2.521807 1.461647 0.000000 9 C 2.872927 2.464801 1.352460 0.000000 10 H 3.452499 3.952490 3.400833 2.193955 0.000000 11 H 2.187551 3.498520 3.915935 3.432799 2.454845 12 H 3.497762 2.183948 1.086964 2.122286 4.305984 13 H 3.957719 3.452405 2.121531 1.085845 2.504707 14 C 1.352804 2.513705 3.780740 4.216212 4.546928 15 H 2.143529 2.791098 4.207115 4.906818 5.532777 16 H 2.124314 3.499543 4.640177 4.838027 4.682789 17 C 2.510964 1.352395 2.430986 3.669374 5.292562 18 H 3.497142 2.123354 2.648659 3.992316 5.887818 19 H 2.787358 2.143577 3.440092 4.589722 5.974496 11 12 13 14 15 11 H 0.000000 12 H 5.002898 0.000000 13 H 4.309224 2.456468 0.000000 14 C 2.640187 4.665291 5.298090 0.000000 15 H 3.724666 4.919377 5.979828 1.084824 0.000000 16 H 2.392247 5.599780 5.894017 1.086168 1.846018 17 C 4.665362 2.635427 4.546178 3.009258 2.781082 18 H 5.599418 2.386760 4.680665 4.088032 3.813237 19 H 4.919475 3.719948 5.532333 2.780088 2.216881 16 17 18 19 16 H 0.000000 17 C 4.088054 0.000000 18 H 5.168868 1.085966 0.000000 19 H 3.812366 1.084893 1.845921 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 16 0 2.222834 -0.356443 -0.587912 2 8 0 3.302033 -0.471521 0.400096 3 8 0 2.060523 0.914746 -1.300593 4 6 0 -0.038827 0.672730 1.582472 5 6 0 -0.428019 -0.604764 1.344329 6 6 0 -1.418975 -0.935421 0.321225 7 6 0 -2.112743 0.212478 -0.342415 8 6 0 -1.579314 1.548493 -0.083711 9 6 0 -0.608110 1.773282 0.830280 10 1 0 0.715603 0.882244 2.336026 11 1 0 0.012421 -1.428984 1.900111 12 1 0 -2.021946 2.375015 -0.633646 13 1 0 -0.248290 2.780662 1.016755 14 6 0 -1.628450 -2.231136 -0.006373 15 1 0 -2.295759 -2.533698 -0.806371 16 1 0 -1.117176 -3.028231 0.525605 17 6 0 -3.210985 0.073760 -1.119328 18 1 0 -3.663288 0.936389 -1.599554 19 1 0 -3.694816 -0.882644 -1.287229 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5055695 0.6001857 0.5553278 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 651.6492661910 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= 5.09D-04 NBF= 185 NBsUse= 185 1.00D-06 EigRej= -1.00D+00 NBFU= 185 Initial guess from the checkpoint file: "H:\Trans_states_complab\tut_ex3_xyl_chel\extra_endo_reactants_B3LYPmin.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 -0.003763 0.000163 0.000885 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) = -858.197637097 A.U. after 11 cycles NFock= 11 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 16 -0.000032687 0.000046547 -0.000006502 2 8 0.000040848 -0.000025535 -0.000027935 3 8 -0.000042226 -0.000010451 0.000001516 4 6 0.000074400 -0.000082788 0.000098211 5 6 0.000054541 0.000011681 -0.000009351 6 6 -0.000052467 0.000052786 0.000009230 7 6 0.000031816 -0.000053763 0.000009698 8 6 0.000031581 0.000033597 -0.000011429 9 6 -0.000077592 0.000030999 -0.000030456 10 1 0.000000900 0.000025396 -0.000001792 11 1 -0.000044258 -0.000006781 -0.000030947 12 1 -0.000012989 -0.000006142 0.000002497 13 1 0.000017675 -0.000008071 -0.000004529 14 6 0.000016474 0.000007248 -0.000009358 15 1 0.000019856 -0.000004344 0.000026196 16 1 -0.000027450 -0.000005664 -0.000011252 17 6 0.000022316 0.000004495 -0.000007019 18 1 -0.000012335 -0.000010311 0.000006889 19 1 -0.000008402 0.000001098 -0.000003668 ------------------------------------------------------------------- Cartesian Forces: Max 0.000098211 RMS 0.000032686 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000051848 RMS 0.000014335 Search for a local minimum. Step number 35 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 DE= -8.31D-07 DEPred=-9.15D-08 R= 9.08D+00 Trust test= 9.08D+00 RLast= 3.27D-02 DXMaxT set to 1.22D+00 ITU= 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00023 0.00045 0.00079 0.00222 0.00264 Eigenvalues --- 0.00648 0.01163 0.01629 0.01741 0.01941 Eigenvalues --- 0.02164 0.02470 0.02697 0.02818 0.02842 Eigenvalues --- 0.02911 0.03837 0.05863 0.07115 0.08354 Eigenvalues --- 0.10784 0.13273 0.14721 0.15880 0.15985 Eigenvalues --- 0.15999 0.16005 0.16035 0.17479 0.17978 Eigenvalues --- 0.19386 0.22258 0.27151 0.28798 0.33290 Eigenvalues --- 0.34735 0.34795 0.34827 0.34939 0.35820 Eigenvalues --- 0.35985 0.35994 0.36169 0.36861 0.40104 Eigenvalues --- 0.48087 0.53126 0.56435 0.56685 0.62829 Eigenvalues --- 0.83204 En-DIIS/RFO-DIIS IScMMF= 0 using points: 35 34 33 32 31 RFO step: Lambda=-6.21922177D-08. DidBck=F Rises=F RFO-DIIS coefs: 3.26769 -3.29328 -0.86944 3.02321 -1.12818 Iteration 1 RMS(Cart)= 0.00911094 RMS(Int)= 0.00003596 Iteration 2 RMS(Cart)= 0.00003446 RMS(Int)= 0.00001019 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001019 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77351 -0.00005 -0.00008 0.00002 -0.00006 2.77345 R2 2.77100 0.00001 0.00002 0.00001 0.00003 2.77102 R3 6.23463 0.00004 -0.00594 -0.00112 -0.00707 6.22756 R4 6.21666 0.00001 0.00979 0.00336 0.01317 6.22983 R5 7.17711 0.00001 0.02883 0.00704 0.03585 7.21296 R6 7.03746 0.00001 -0.00583 -0.00304 -0.00885 7.02861 R7 7.27547 -0.00001 0.00041 -0.00020 0.00020 7.27567 R8 2.56347 0.00001 -0.00006 -0.00001 -0.00005 2.56342 R9 2.73919 -0.00003 0.00005 0.00002 0.00007 2.73926 R10 2.05355 0.00000 0.00002 0.00000 0.00001 2.05356 R11 2.76318 -0.00002 0.00000 -0.00003 -0.00002 2.76316 R12 2.05470 0.00000 0.00000 0.00000 -0.00001 2.05469 R13 2.82791 0.00005 0.00017 0.00002 0.00019 2.82809 R14 2.55643 0.00000 0.00000 0.00001 0.00001 2.55644 R15 2.76211 -0.00002 0.00002 0.00001 0.00002 2.76213 R16 2.55566 0.00000 0.00003 0.00000 0.00003 2.55569 R17 2.55578 0.00002 -0.00005 -0.00002 -0.00008 2.55570 R18 2.05406 0.00000 0.00001 0.00000 0.00001 2.05407 R19 2.05195 0.00000 -0.00001 0.00000 -0.00001 2.05194 R20 2.05002 0.00000 0.00000 0.00000 -0.00001 2.05001 R21 2.05256 0.00000 -0.00001 -0.00001 -0.00002 2.05254 R22 2.05218 0.00000 0.00000 0.00000 -0.00001 2.05217 R23 2.05015 0.00000 -0.00001 0.00000 -0.00002 2.05014 A1 2.06752 -0.00003 -0.00004 -0.00001 -0.00004 2.06747 A2 2.13174 0.00000 -0.00667 -0.00202 -0.00869 2.12304 A3 1.54422 0.00002 -0.00062 0.00017 -0.00041 1.54380 A4 1.83559 0.00002 0.00202 0.00061 0.00264 1.83823 A5 1.71364 0.00003 0.00547 0.00120 0.00665 1.72029 A6 0.69626 0.00000 -0.00222 -0.00057 -0.00280 0.69346 A7 1.73625 0.00000 0.00254 -0.00022 0.00233 1.73858 A8 1.61121 -0.00001 -0.00828 -0.00175 -0.01005 1.60116 A9 2.00519 -0.00001 0.00541 0.00039 0.00580 2.01098 A10 1.22026 0.00000 -0.00752 -0.00175 -0.00925 1.21101 A11 2.10742 0.00000 -0.00001 0.00001 -0.00002 2.10740 A12 2.09726 -0.00001 -0.00008 -0.00001 -0.00007 2.09719 A13 2.07844 0.00002 0.00010 0.00000 0.00010 2.07853 A14 1.60184 -0.00002 -0.00114 -0.00011 -0.00125 1.60059 A15 2.08612 0.00000 0.00760 0.00166 0.00924 2.09536 A16 1.32755 -0.00002 -0.00330 -0.00048 -0.00376 1.32378 A17 2.12967 0.00001 0.00020 -0.00001 0.00020 2.12987 A18 2.10357 -0.00001 0.00007 -0.00001 0.00004 2.10361 A19 2.04965 0.00000 -0.00024 0.00001 -0.00022 2.04942 A20 1.79410 0.00001 -0.00099 -0.00007 -0.00106 1.79304 A21 1.80958 0.00000 0.00664 0.00099 0.00763 1.81721 A22 2.03871 -0.00001 0.00013 -0.00004 0.00009 2.03879 A23 2.08400 0.00000 -0.00036 0.00002 -0.00033 2.08367 A24 2.15979 0.00000 0.00026 0.00002 0.00027 2.16006 A25 2.04144 -0.00002 0.00009 -0.00002 0.00007 2.04150 A26 2.15623 0.00003 0.00025 0.00002 0.00026 2.15650 A27 2.08495 -0.00001 -0.00033 0.00001 -0.00031 2.08464 A28 2.13366 0.00002 0.00025 -0.00002 0.00023 2.13389 A29 2.04527 0.00001 -0.00016 0.00003 -0.00013 2.04515 A30 2.10360 -0.00002 -0.00006 -0.00002 -0.00008 2.10352 A31 2.10195 0.00000 -0.00002 -0.00002 -0.00003 2.10191 A32 2.07731 0.00002 -0.00001 0.00003 0.00001 2.07732 A33 2.10391 -0.00002 0.00004 -0.00001 0.00002 2.10393 A34 2.14238 0.00000 0.00023 0.00000 0.00023 2.14261 A35 2.10761 -0.00002 -0.00012 0.00000 -0.00011 2.10749 A36 2.03315 0.00001 -0.00011 0.00000 -0.00011 2.03304 A37 2.10690 -0.00002 -0.00011 -0.00001 -0.00011 2.10678 A38 2.14301 0.00000 0.00024 0.00000 0.00023 2.14324 A39 2.03318 0.00002 -0.00013 0.00001 -0.00012 2.03306 D1 0.27289 0.00002 0.00915 0.00152 0.01066 0.28354 D2 -1.82151 0.00001 0.01048 0.00193 0.01240 -1.80912 D3 -1.55457 -0.00001 -0.00109 -0.00038 -0.00148 -1.55605 D4 2.63422 -0.00002 0.00024 0.00003 0.00026 2.63447 D5 -2.92578 0.00002 0.00846 0.00147 0.00992 -2.91586 D6 2.35258 -0.00001 0.00780 0.00066 0.00844 2.36102 D7 -1.66325 0.00000 0.01091 0.00114 0.01204 -1.65121 D8 0.06238 0.00000 0.00754 0.00102 0.00858 0.07095 D9 2.32974 0.00001 0.01065 0.00150 0.01218 2.34191 D10 1.41759 -0.00001 -0.00121 -0.00045 -0.00166 1.41593 D11 -2.59824 0.00000 0.00189 0.00004 0.00194 -2.59630 D12 1.22680 -0.00001 0.01051 0.00216 0.01271 1.23951 D13 0.01064 -0.00002 0.00026 -0.00020 0.00006 0.01070 D14 3.12519 -0.00003 0.00153 -0.00039 0.00114 3.12634 D15 -3.11901 0.00000 -0.00010 0.00006 -0.00004 -3.11905 D16 -0.00446 -0.00001 0.00118 -0.00013 0.00105 -0.00341 D17 1.46764 0.00001 0.00711 0.00221 0.00934 1.47698 D18 -1.68153 0.00000 0.00739 0.00215 0.00956 -1.67197 D19 1.78388 0.00000 0.00533 0.00196 0.00729 1.79116 D20 -1.36529 -0.00001 0.00560 0.00190 0.00750 -1.35779 D21 0.04887 0.00002 -0.00142 0.00030 -0.00113 0.04774 D22 -3.10030 0.00001 -0.00115 0.00024 -0.00091 -3.10121 D23 -3.10453 0.00000 -0.00107 0.00004 -0.00103 -3.10557 D24 0.02949 -0.00001 -0.00080 -0.00002 -0.00082 0.02866 D25 -1.68899 -0.00001 0.00095 0.00013 0.00109 -1.68791 D26 1.41425 0.00000 0.00174 0.00009 0.00182 1.41608 D27 -0.12659 0.00001 0.00260 -0.00030 0.00231 -0.12428 D28 2.97665 0.00001 0.00339 -0.00035 0.00305 2.97970 D29 3.04125 0.00001 0.00136 -0.00012 0.00125 3.04250 D30 -0.13869 0.00002 0.00215 -0.00016 0.00199 -0.13670 D31 -0.88958 0.00001 0.00310 0.00201 0.00511 -0.88447 D32 2.28836 0.00000 0.00264 0.00186 0.00450 2.29285 D33 0.18164 0.00001 -0.00426 0.00068 -0.00359 0.17805 D34 -2.92361 0.00000 -0.00473 0.00053 -0.00420 -2.92781 D35 -2.91978 0.00000 -0.00508 0.00073 -0.00434 -2.92412 D36 0.25816 -0.00001 -0.00554 0.00058 -0.00496 0.25320 D37 -1.98366 -0.00002 -0.00506 -0.00071 -0.00579 -1.98945 D38 1.14720 -0.00002 -0.00501 -0.00075 -0.00578 1.14142 D39 -3.06132 -0.00002 -0.00137 0.00011 -0.00124 -3.06257 D40 0.06954 -0.00002 -0.00132 0.00007 -0.00124 0.06830 D41 0.03911 -0.00001 -0.00052 0.00006 -0.00046 0.03865 D42 -3.11322 -0.00001 -0.00047 0.00001 -0.00045 -3.11367 D43 -0.13338 -0.00001 0.00333 -0.00062 0.00271 -0.13067 D44 3.04685 -0.00001 0.00243 -0.00040 0.00203 3.04888 D45 2.97343 0.00000 0.00379 -0.00047 0.00331 2.97674 D46 -0.12953 0.00000 0.00288 -0.00026 0.00263 -0.12690 D47 -3.11438 0.00000 -0.00080 0.00037 -0.00044 -3.11482 D48 0.04333 0.00000 -0.00076 0.00007 -0.00069 0.04264 D49 0.06441 -0.00001 -0.00129 0.00021 -0.00107 0.06334 D50 -3.06106 -0.00001 -0.00125 -0.00008 -0.00133 -3.06239 D51 0.01737 -0.00001 -0.00048 0.00013 -0.00035 0.01702 D52 -3.11653 0.00000 -0.00076 0.00019 -0.00057 -3.11709 D53 3.11906 0.00000 0.00044 -0.00009 0.00035 3.11942 D54 -0.01484 0.00000 0.00017 -0.00003 0.00014 -0.01470 Item Value Threshold Converged? Maximum Force 0.000052 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.052414 0.001800 NO RMS Displacement 0.009111 0.001200 NO Predicted change in Energy=-6.954247D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.124132 0.542154 -0.828942 2 8 0 -3.300270 0.897377 -0.026135 3 8 0 -2.028096 -0.820184 -1.362827 4 6 0 -0.313541 -0.434818 1.745449 5 6 0 0.256473 0.757957 1.441362 6 6 0 1.417508 0.860022 0.558401 7 6 0 2.055682 -0.424442 0.131100 8 6 0 1.334872 -1.657814 0.440410 9 6 0 0.222463 -1.670379 1.209452 10 1 0 -1.188705 -0.473572 2.388490 11 1 0 -0.157004 1.683761 1.833965 12 1 0 1.749858 -2.585451 0.054698 13 1 0 -0.278299 -2.605787 1.440313 14 6 0 1.827796 2.079171 0.139553 15 1 0 2.636049 2.214372 -0.571279 16 1 0 1.344838 2.982257 0.501398 17 6 0 3.261144 -0.493915 -0.478040 18 1 0 3.670069 -1.450010 -0.791052 19 1 0 3.874787 0.380321 -0.668116 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.467645 0.000000 3 O 1.466363 2.520949 0.000000 4 C 3.295482 3.719382 3.570656 0.000000 5 C 3.296685 3.850118 3.946297 1.356502 0.000000 6 C 3.816932 4.753999 4.287936 2.466217 1.462203 7 C 4.396229 5.518890 4.366425 2.866958 2.520319 8 C 4.291366 5.313305 3.906769 2.432306 2.828568 9 C 3.815346 4.530970 3.521998 1.449553 2.439622 10 H 3.501227 3.488355 3.859675 1.086700 2.121852 11 H 3.501990 3.736107 4.471041 2.126198 1.087296 12 H 5.056731 6.135179 4.404371 3.426584 3.915535 13 H 4.297226 4.853343 3.756030 2.192591 3.405988 14 C 4.349498 5.265087 5.052851 3.672106 2.430919 15 H 5.051933 6.105042 5.620438 4.591897 3.440094 16 H 4.444959 5.118793 5.413924 3.996785 2.648694 17 C 5.495249 6.722504 5.372649 4.210198 3.778801 18 H 6.127228 7.394657 5.761310 4.830487 4.638042 19 H 6.003256 7.222252 6.063651 4.902228 4.205318 6 7 8 9 10 6 C 0.000000 7 C 1.496563 0.000000 8 C 2.521954 1.461659 0.000000 9 C 2.873139 2.464932 1.352419 0.000000 10 H 3.452542 3.952755 3.400866 2.194054 0.000000 11 H 2.187395 3.498607 3.915841 3.432822 2.454790 12 H 3.497922 2.183878 1.086967 2.122205 4.306017 13 H 3.957949 3.452502 2.121504 1.085840 2.504839 14 C 1.352810 2.513978 3.781342 4.216740 4.546811 15 H 2.143661 2.791684 4.208373 4.907921 5.532994 16 H 2.124244 3.499717 4.640483 4.838190 4.682170 17 C 2.511245 1.352412 2.430790 3.669507 5.293257 18 H 3.497328 2.123300 2.648174 3.992063 5.888176 19 H 2.787952 2.143720 3.440058 4.590218 5.975862 11 12 13 14 15 11 H 0.000000 12 H 5.002808 0.000000 13 H 4.309280 2.456373 0.000000 14 C 2.639471 4.666045 5.298721 0.000000 15 H 3.723962 4.920923 5.981125 1.084821 0.000000 16 H 2.391099 5.600264 5.894266 1.086160 1.845944 17 C 4.665981 2.634828 4.546179 3.009432 2.781052 18 H 5.599797 2.385734 4.680216 4.088413 3.813816 19 H 4.920843 3.719353 5.532670 2.780035 2.215308 16 17 18 19 16 H 0.000000 17 C 4.088435 0.000000 18 H 5.169344 1.085963 0.000000 19 H 3.812935 1.084885 1.845843 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 16 0 2.231467 -0.349875 -0.593354 2 8 0 3.302164 -0.493511 0.400103 3 8 0 2.083217 0.937437 -1.279700 4 6 0 -0.034462 0.649640 1.580753 5 6 0 -0.431562 -0.623095 1.330642 6 6 0 -1.430194 -0.937528 0.309904 7 6 0 -2.120102 0.221130 -0.339125 8 6 0 -1.579472 1.551612 -0.067124 9 6 0 -0.602642 1.761442 0.844364 10 1 0 0.725452 0.846798 2.332136 11 1 0 0.007191 -1.455659 1.875203 12 1 0 -2.020931 2.386456 -0.605314 13 1 0 -0.237216 2.764947 1.040550 14 6 0 -1.650260 -2.228864 -0.027905 15 1 0 -2.324612 -2.520119 -0.826188 16 1 0 -1.140762 -3.033923 0.493667 17 6 0 -3.220693 0.096708 -1.115164 18 1 0 -3.669973 0.967125 -1.584032 19 1 0 -3.709341 -0.855310 -1.293657 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5095909 0.5972388 0.5518279 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 651.1352800001 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= 5.08D-04 NBF= 185 NBsUse= 185 1.00D-06 EigRej= -1.00D+00 NBFU= 185 Initial guess from the checkpoint file: "H:\Trans_states_complab\tut_ex3_xyl_chel\extra_endo_reactants_B3LYPmin.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999979 -0.006371 0.000331 0.001515 Ang= -0.75 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) = -858.197638377 A.U. after 12 cycles NFock= 12 Conv=0.63D-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 16 -0.000000364 0.000011157 -0.000019874 2 8 0.000033321 -0.000009036 -0.000012338 3 8 -0.000047855 0.000011118 0.000001398 4 6 0.000058052 -0.000057683 0.000089575 5 6 0.000080305 0.000004132 0.000006768 6 6 -0.000057643 0.000041251 0.000007521 7 6 0.000039116 -0.000042296 0.000004259 8 6 0.000031733 0.000027178 -0.000005801 9 6 -0.000085965 0.000029710 -0.000042255 10 1 0.000019367 0.000013585 0.000022933 11 1 -0.000072924 -0.000010412 -0.000049459 12 1 -0.000013499 -0.000006246 -0.000000507 13 1 0.000014567 -0.000006959 -0.000006424 14 6 0.000008081 0.000002504 -0.000012995 15 1 0.000022633 -0.000006601 0.000026755 16 1 -0.000027139 -0.000004721 -0.000012979 17 6 0.000016231 0.000009190 -0.000003659 18 1 -0.000010005 -0.000009627 0.000007850 19 1 -0.000008010 0.000003756 -0.000000768 ------------------------------------------------------------------- Cartesian Forces: Max 0.000089575 RMS 0.000032004 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000040027 RMS 0.000014727 Search for a local minimum. Step number 36 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 DE= -1.28D-06 DEPred=-6.95D-08 R= 1.84D+01 TightC=F SS= 1.41D+00 RLast= 6.02D-02 DXNew= 2.0533D+00 1.8063D-01 Trust test= 1.84D+01 RLast= 6.02D-02 DXMaxT set to 1.22D+00 ITU= 1 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00016 0.00041 0.00079 0.00202 0.00262 Eigenvalues --- 0.00658 0.01174 0.01617 0.01740 0.01936 Eigenvalues --- 0.02159 0.02446 0.02687 0.02817 0.02842 Eigenvalues --- 0.02913 0.03730 0.05754 0.07516 0.08239 Eigenvalues --- 0.11012 0.13235 0.14597 0.15862 0.15973 Eigenvalues --- 0.15999 0.16003 0.16036 0.16628 0.17843 Eigenvalues --- 0.19325 0.21836 0.27244 0.28792 0.33216 Eigenvalues --- 0.34734 0.34792 0.34827 0.34939 0.35635 Eigenvalues --- 0.35977 0.35994 0.36110 0.36677 0.39093 Eigenvalues --- 0.48042 0.53099 0.56433 0.56727 0.58980 Eigenvalues --- 0.82884 En-DIIS/RFO-DIIS IScMMF= 0 using points: 36 35 34 33 32 RFO step: Lambda=-7.47755153D-08. DidBck=F Rises=F RFO-DIIS coefs: 2.11139 -0.41142 -3.73848 3.74313 -0.70462 Iteration 1 RMS(Cart)= 0.00930152 RMS(Int)= 0.00003902 Iteration 2 RMS(Cart)= 0.00003771 RMS(Int)= 0.00001058 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001058 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77345 -0.00003 -0.00010 0.00003 -0.00006 2.77338 R2 2.77102 -0.00001 0.00002 -0.00002 -0.00001 2.77102 R3 6.22756 0.00004 -0.00366 -0.00072 -0.00439 6.22316 R4 6.22983 0.00001 0.01130 0.00124 0.01256 6.24239 R5 7.21296 0.00000 0.03233 0.00353 0.03585 7.24881 R6 7.02861 0.00001 -0.00687 0.00080 -0.00606 7.02255 R7 7.27567 -0.00002 -0.00120 0.00019 -0.00101 7.27465 R8 2.56342 0.00001 -0.00001 -0.00004 -0.00004 2.56338 R9 2.73926 -0.00002 -0.00001 0.00002 0.00001 2.73927 R10 2.05356 0.00000 0.00000 0.00000 0.00001 2.05357 R11 2.76316 -0.00002 -0.00004 -0.00002 -0.00005 2.76311 R12 2.05469 0.00000 0.00000 0.00000 0.00000 2.05469 R13 2.82809 0.00003 0.00029 0.00002 0.00031 2.82840 R14 2.55644 -0.00001 0.00000 -0.00001 -0.00001 2.55643 R15 2.76213 -0.00001 -0.00002 0.00003 0.00001 2.76214 R16 2.55569 0.00000 0.00003 -0.00001 0.00002 2.55571 R17 2.55570 0.00002 -0.00003 -0.00001 -0.00004 2.55566 R18 2.05407 0.00000 0.00001 0.00000 0.00001 2.05408 R19 2.05194 0.00000 -0.00001 0.00000 -0.00001 2.05193 R20 2.05001 0.00000 -0.00001 0.00000 -0.00001 2.05000 R21 2.05254 0.00000 -0.00001 0.00000 -0.00001 2.05253 R22 2.05217 0.00000 0.00000 0.00000 -0.00001 2.05217 R23 2.05014 0.00000 -0.00002 0.00000 -0.00002 2.05012 A1 2.06747 -0.00002 -0.00015 0.00005 -0.00009 2.06738 A2 2.12304 -0.00001 -0.00813 -0.00099 -0.00912 2.11393 A3 1.54380 0.00003 -0.00014 -0.00058 -0.00069 1.54312 A4 1.83823 0.00003 0.00242 0.00013 0.00255 1.84078 A5 1.72029 0.00004 0.00591 0.00107 0.00696 1.72725 A6 0.69346 0.00000 -0.00259 -0.00029 -0.00289 0.69057 A7 1.73858 -0.00001 0.00271 0.00007 0.00278 1.74136 A8 1.60116 0.00000 -0.00912 -0.00071 -0.00985 1.59131 A9 2.01098 -0.00001 0.00568 0.00075 0.00642 2.01740 A10 1.21101 0.00001 -0.00838 -0.00037 -0.00872 1.20228 A11 2.10740 0.00000 -0.00007 0.00001 -0.00007 2.10733 A12 2.09719 -0.00001 -0.00022 0.00002 -0.00018 2.09701 A13 2.07853 0.00001 0.00028 -0.00004 0.00024 2.07878 A14 1.60059 -0.00003 -0.00221 -0.00028 -0.00249 1.59810 A15 2.09536 0.00000 0.00872 0.00072 0.00943 2.10479 A16 1.32378 -0.00003 -0.00430 -0.00092 -0.00521 1.31858 A17 2.12987 0.00001 0.00029 0.00002 0.00031 2.13018 A18 2.10361 -0.00002 -0.00006 -0.00003 -0.00010 2.10351 A19 2.04942 0.00001 -0.00020 0.00001 -0.00018 2.04925 A20 1.79304 0.00001 -0.00023 -0.00025 -0.00049 1.79255 A21 1.81721 0.00000 0.00675 0.00101 0.00776 1.82497 A22 2.03879 0.00000 0.00005 0.00003 0.00008 2.03888 A23 2.08367 0.00001 -0.00028 -0.00006 -0.00032 2.08335 A24 2.16006 0.00000 0.00027 0.00004 0.00028 2.16034 A25 2.04150 -0.00002 0.00000 0.00001 0.00000 2.04151 A26 2.15650 0.00001 0.00035 0.00003 0.00038 2.15688 A27 2.08464 0.00001 -0.00032 -0.00004 -0.00035 2.08429 A28 2.13389 0.00001 0.00030 0.00002 0.00032 2.13421 A29 2.04515 0.00001 -0.00008 -0.00002 -0.00010 2.04504 A30 2.10352 -0.00002 -0.00019 0.00001 -0.00018 2.10334 A31 2.10191 0.00000 -0.00006 -0.00001 -0.00006 2.10185 A32 2.07732 0.00002 0.00015 -0.00001 0.00013 2.07745 A33 2.10393 -0.00002 -0.00009 0.00003 -0.00007 2.10386 A34 2.14261 0.00000 0.00025 0.00002 0.00027 2.14288 A35 2.10749 -0.00001 -0.00019 0.00000 -0.00019 2.10731 A36 2.03304 0.00001 -0.00006 -0.00003 -0.00008 2.03295 A37 2.10678 -0.00002 -0.00021 0.00000 -0.00021 2.10658 A38 2.14324 0.00000 0.00026 0.00003 0.00029 2.14353 A39 2.03306 0.00002 -0.00005 -0.00003 -0.00008 2.03298 D1 0.28354 0.00002 0.00942 0.00236 0.01176 0.29531 D2 -1.80912 0.00001 0.01071 0.00254 0.01324 -1.79587 D3 -1.55605 0.00000 -0.00117 -0.00019 -0.00139 -1.55744 D4 2.63447 -0.00002 0.00012 -0.00001 0.00009 2.63457 D5 -2.91586 0.00002 0.00847 0.00248 0.01093 -2.90493 D6 2.36102 0.00000 0.00645 0.00272 0.00914 2.37016 D7 -1.65121 0.00000 0.01005 0.00314 0.01318 -1.63803 D8 0.07095 0.00000 0.00704 0.00236 0.00942 0.08037 D9 2.34191 0.00000 0.01063 0.00279 0.01346 2.35537 D10 1.41593 0.00000 -0.00180 -0.00006 -0.00187 1.41406 D11 -2.59630 0.00000 0.00180 0.00037 0.00217 -2.59413 D12 1.23951 -0.00001 0.01057 0.00251 0.01310 1.25261 D13 0.01070 -0.00003 -0.00102 -0.00023 -0.00125 0.00945 D14 3.12634 -0.00004 0.00056 -0.00025 0.00031 3.12665 D15 -3.11905 -0.00001 -0.00036 -0.00037 -0.00073 -3.11978 D16 -0.00341 -0.00002 0.00122 -0.00038 0.00083 -0.00258 D17 1.47698 0.00001 0.00809 0.00101 0.00912 1.48610 D18 -1.67197 0.00000 0.00802 0.00105 0.00908 -1.66289 D19 1.79116 0.00000 0.00634 0.00031 0.00664 1.79780 D20 -1.35779 -0.00001 0.00626 0.00035 0.00661 -1.35119 D21 0.04774 0.00003 -0.00028 0.00008 -0.00021 0.04753 D22 -3.10121 0.00002 -0.00036 0.00012 -0.00024 -3.10145 D23 -3.10557 0.00001 -0.00093 0.00021 -0.00073 -3.10629 D24 0.02866 0.00000 -0.00101 0.00025 -0.00076 0.02790 D25 -1.68791 -0.00002 0.00033 -0.00030 0.00002 -1.68788 D26 1.41608 -0.00001 0.00152 -0.00010 0.00141 1.41748 D27 -0.12428 0.00000 0.00296 0.00047 0.00344 -0.12084 D28 2.97970 0.00001 0.00415 0.00068 0.00483 2.98453 D29 3.04250 0.00002 0.00143 0.00049 0.00193 3.04443 D30 -0.13670 0.00002 0.00261 0.00070 0.00331 -0.13339 D31 -0.88447 0.00001 0.00416 0.00039 0.00456 -0.87991 D32 2.29285 0.00000 0.00308 0.00055 0.00363 2.29649 D33 0.17805 0.00001 -0.00360 -0.00056 -0.00417 0.17388 D34 -2.92781 0.00000 -0.00469 -0.00040 -0.00509 -2.93291 D35 -2.92412 0.00001 -0.00483 -0.00077 -0.00561 -2.92973 D36 0.25320 0.00000 -0.00592 -0.00061 -0.00653 0.24667 D37 -1.98945 -0.00002 -0.00678 -0.00070 -0.00750 -1.99694 D38 1.14142 -0.00002 -0.00661 -0.00065 -0.00728 1.13414 D39 -3.06257 -0.00002 -0.00235 -0.00035 -0.00269 -3.06526 D40 0.06830 -0.00002 -0.00217 -0.00031 -0.00247 0.06583 D41 0.03865 -0.00002 -0.00108 -0.00013 -0.00121 0.03744 D42 -3.11367 -0.00001 -0.00090 -0.00009 -0.00099 -3.11466 D43 -0.13067 -0.00001 0.00251 0.00044 0.00296 -0.12771 D44 3.04888 -0.00001 0.00165 0.00019 0.00185 3.05073 D45 2.97674 0.00000 0.00357 0.00029 0.00386 2.98059 D46 -0.12690 0.00000 0.00271 0.00004 0.00275 -0.12415 D47 -3.11482 0.00000 -0.00035 -0.00040 -0.00076 -3.11557 D48 0.04264 0.00000 -0.00084 -0.00007 -0.00091 0.04173 D49 0.06334 -0.00001 -0.00147 -0.00024 -0.00171 0.06163 D50 -3.06239 -0.00001 -0.00196 0.00009 -0.00187 -3.06426 D51 0.01702 -0.00001 -0.00054 -0.00019 -0.00073 0.01629 D52 -3.11709 0.00000 -0.00047 -0.00023 -0.00070 -3.11779 D53 3.11942 -0.00001 0.00035 0.00006 0.00041 3.11983 D54 -0.01470 0.00001 0.00042 0.00002 0.00045 -0.01425 Item Value Threshold Converged? Maximum Force 0.000040 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.054983 0.001800 NO RMS Displacement 0.009300 0.001200 NO Predicted change in Energy=-2.837355D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.140351 0.532944 -0.828158 2 8 0 -3.306700 0.902187 -0.017496 3 8 0 -2.057191 -0.834781 -1.350293 4 6 0 -0.315412 -0.433155 1.737214 5 6 0 0.255677 0.759437 1.434527 6 6 0 1.421351 0.861252 0.557715 7 6 0 2.060106 -0.423510 0.131609 8 6 0 1.338669 -1.656740 0.440033 9 6 0 0.223150 -1.669037 1.204521 10 1 0 -1.193582 -0.471272 2.376188 11 1 0 -0.159531 1.685429 1.824854 12 1 0 1.755195 -2.584637 0.056592 13 1 0 -0.278149 -2.604458 1.434129 14 6 0 1.836106 2.080768 0.144389 15 1 0 2.649740 2.216770 -0.560113 16 1 0 1.351485 2.983565 0.504711 17 6 0 3.266012 -0.493679 -0.476596 18 1 0 3.675110 -1.450263 -0.787873 19 1 0 3.879810 0.380199 -0.667752 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.467611 0.000000 3 O 1.466360 2.520848 0.000000 4 C 3.293157 3.716174 3.567605 0.000000 5 C 3.303330 3.849581 3.955516 1.356480 0.000000 6 C 3.835903 4.763088 4.314775 2.466385 1.462177 7 C 4.413592 5.530127 4.395147 2.867254 2.520500 8 C 4.301930 5.323241 3.925908 2.432247 2.828392 9 C 3.816627 4.534794 3.524630 1.449557 2.439559 10 H 3.488932 3.475828 3.842476 1.086703 2.121726 11 H 3.505758 3.729932 4.475950 2.126117 1.087296 12 H 5.067284 6.147048 4.424433 3.426482 3.915365 13 H 4.292905 4.855502 3.748301 2.192671 3.405989 14 C 4.376507 5.278608 5.088444 3.672320 2.430664 15 H 5.084494 6.123866 5.664940 4.592596 3.440050 16 H 4.469340 5.128696 5.444252 3.996447 2.648037 17 C 5.514191 6.734965 5.405200 4.210845 3.779524 18 H 6.144454 7.407642 5.792617 4.830615 4.638357 19 H 6.024234 7.234724 6.098363 4.903601 4.206868 6 7 8 9 10 6 C 0.000000 7 C 1.496726 0.000000 8 C 2.522097 1.461662 0.000000 9 C 2.873396 2.465133 1.352396 0.000000 10 H 3.452584 3.953087 3.400930 2.194214 0.000000 11 H 2.187257 3.498783 3.915664 3.432739 2.454504 12 H 3.498104 2.183820 1.086974 2.122080 4.306056 13 H 3.958226 3.452612 2.121437 1.085833 2.505190 14 C 1.352804 2.514309 3.782039 4.217410 4.546740 15 H 2.143806 2.792351 4.209902 4.909355 5.533403 16 H 2.124124 3.499930 4.640774 4.838345 4.681420 17 C 2.511655 1.352422 2.430550 3.669690 5.294039 18 H 3.497591 2.123183 2.647516 3.991681 5.888452 19 H 2.788764 2.143887 3.440016 4.590854 5.977448 11 12 13 14 15 11 H 0.000000 12 H 5.002637 0.000000 13 H 4.309277 2.456112 0.000000 14 C 2.638715 4.666933 5.299514 0.000000 15 H 3.723223 4.922808 5.982790 1.084813 0.000000 16 H 2.389791 5.600774 5.894534 1.086154 1.845885 17 C 4.666853 2.634191 4.546134 3.009656 2.780880 18 H 5.600301 2.384533 4.679499 4.088916 3.814497 19 H 4.922701 3.718726 5.533056 2.779971 2.213063 16 17 18 19 16 H 0.000000 17 C 4.088961 0.000000 18 H 5.169994 1.085960 0.000000 19 H 3.813740 1.084874 1.845786 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 16 0 2.240670 -0.343522 -0.598353 2 8 0 3.302320 -0.515342 0.400275 3 8 0 2.106911 0.958847 -1.258771 4 6 0 -0.031168 0.629431 1.578112 5 6 0 -0.434496 -0.639081 1.316881 6 6 0 -1.440787 -0.939336 0.299440 7 6 0 -2.127820 0.228631 -0.336191 8 6 0 -1.581250 1.554174 -0.052201 9 6 0 -0.598996 1.750956 0.856329 10 1 0 0.733828 0.815608 2.327138 11 1 0 0.003770 -1.478857 1.850654 12 1 0 -2.022025 2.396267 -0.579562 13 1 0 -0.228959 2.751059 1.061024 14 6 0 -1.671139 -2.226792 -0.046210 15 1 0 -2.353507 -2.508398 -0.841126 16 1 0 -1.162275 -3.038566 0.465465 17 6 0 -3.230262 0.116764 -1.111533 18 1 0 -3.677255 0.994093 -1.569572 19 1 0 -3.722623 -0.831364 -1.300177 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5134186 0.5941851 0.5481922 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 650.5859297857 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= 5.06D-04 NBF= 185 NBsUse= 185 1.00D-06 EigRej= -1.00D+00 NBFU= 185 Initial guess from the checkpoint file: "H:\Trans_states_complab\tut_ex3_xyl_chel\extra_endo_reactants_B3LYPmin.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999983 -0.005718 0.000378 0.001352 Ang= -0.67 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) = -858.197639477 A.U. after 12 cycles NFock= 12 Conv=0.74D-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 16 0.000025192 -0.000021768 -0.000019041 2 8 0.000028284 0.000015898 0.000004375 3 8 -0.000045587 0.000017238 -0.000008197 4 6 0.000002004 0.000000163 0.000020080 5 6 0.000085032 -0.000008771 0.000035063 6 6 -0.000030821 0.000013347 0.000004040 7 6 0.000029571 -0.000010085 0.000012666 8 6 0.000005584 0.000006472 -0.000006426 9 6 -0.000039503 0.000010436 -0.000024836 10 1 0.000032187 -0.000010833 0.000042510 11 1 -0.000077270 -0.000011283 -0.000054034 12 1 -0.000006695 -0.000002504 -0.000002494 13 1 0.000004302 -0.000002388 -0.000003011 14 6 -0.000011452 0.000004772 -0.000014201 15 1 0.000009219 -0.000004006 0.000010431 16 1 -0.000009807 -0.000001731 -0.000006022 17 6 0.000009043 0.000005165 0.000009432 18 1 -0.000004972 -0.000002841 -0.000000349 19 1 -0.000004311 0.000002718 0.000000015 ------------------------------------------------------------------- Cartesian Forces: Max 0.000085032 RMS 0.000023559 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000038807 RMS 0.000012522 Search for a local minimum. Step number 37 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 DE= -1.10D-06 DEPred=-2.84D-08 R= 3.88D+01 TightC=F SS= 1.41D+00 RLast= 6.18D-02 DXNew= 2.0533D+00 1.8552D-01 Trust test= 3.88D+01 RLast= 6.18D-02 DXMaxT set to 1.22D+00 ITU= 1 1 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00012 0.00040 0.00077 0.00207 0.00259 Eigenvalues --- 0.00648 0.01198 0.01575 0.01742 0.01932 Eigenvalues --- 0.02135 0.02395 0.02675 0.02815 0.02841 Eigenvalues --- 0.02916 0.03464 0.04764 0.07776 0.07999 Eigenvalues --- 0.10058 0.12679 0.14575 0.15836 0.15941 Eigenvalues --- 0.15999 0.16000 0.16038 0.16063 0.17844 Eigenvalues --- 0.19200 0.21260 0.27244 0.28820 0.33188 Eigenvalues --- 0.34734 0.34791 0.34827 0.34938 0.35384 Eigenvalues --- 0.35970 0.35994 0.36067 0.36517 0.38826 Eigenvalues --- 0.48006 0.52979 0.56432 0.56668 0.58130 Eigenvalues --- 0.82305 En-DIIS/RFO-DIIS IScMMF= 0 using points: 37 36 35 34 33 RFO step: Lambda=-6.96834164D-08. DidBck=F Rises=F RFO-DIIS coefs: 2.14403 -1.17840 -0.75731 1.63280 -0.84112 Iteration 1 RMS(Cart)= 0.00961460 RMS(Int)= 0.00004645 Iteration 2 RMS(Cart)= 0.00004434 RMS(Int)= 0.00001319 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001319 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77338 -0.00001 -0.00005 0.00002 -0.00002 2.77336 R2 2.77102 -0.00002 -0.00001 0.00000 -0.00002 2.77100 R3 6.22316 0.00003 -0.00343 -0.00112 -0.00458 6.21858 R4 6.24239 0.00001 0.01117 0.00129 0.01248 6.25486 R5 7.24881 -0.00001 0.03159 0.00401 0.03559 7.28440 R6 7.02255 0.00001 -0.00498 -0.00015 -0.00511 7.01744 R7 7.27465 -0.00002 -0.00104 -0.00078 -0.00183 7.27283 R8 2.56338 0.00000 -0.00003 -0.00003 -0.00005 2.56333 R9 2.73927 -0.00001 0.00000 0.00002 0.00002 2.73929 R10 2.05357 0.00000 0.00000 0.00000 0.00001 2.05358 R11 2.76311 -0.00002 -0.00006 -0.00002 -0.00007 2.76304 R12 2.05469 0.00000 0.00000 0.00000 0.00000 2.05469 R13 2.82840 0.00001 0.00028 0.00002 0.00030 2.82870 R14 2.55643 0.00000 -0.00001 0.00001 0.00000 2.55643 R15 2.76214 0.00000 0.00000 0.00003 0.00003 2.76217 R16 2.55571 0.00000 0.00001 0.00000 0.00001 2.55572 R17 2.55566 0.00001 -0.00003 -0.00001 -0.00005 2.55561 R18 2.05408 0.00000 0.00001 0.00000 0.00001 2.05410 R19 2.05193 0.00000 -0.00001 0.00000 -0.00001 2.05192 R20 2.05000 0.00000 -0.00001 0.00000 -0.00001 2.04999 R21 2.05253 0.00000 -0.00001 0.00000 -0.00001 2.05252 R22 2.05217 0.00000 0.00000 0.00000 -0.00001 2.05216 R23 2.05012 0.00000 -0.00002 0.00000 -0.00002 2.05009 A1 2.06738 -0.00001 -0.00009 0.00002 -0.00007 2.06732 A2 2.11393 -0.00001 -0.00816 -0.00151 -0.00969 2.10424 A3 1.54312 0.00003 -0.00068 -0.00050 -0.00113 1.54199 A4 1.84078 0.00004 0.00221 0.00038 0.00259 1.84338 A5 1.72725 0.00004 0.00617 0.00149 0.00763 1.73489 A6 0.69057 0.00000 -0.00257 -0.00032 -0.00291 0.68766 A7 1.74136 0.00000 0.00228 0.00014 0.00242 1.74379 A8 1.59131 0.00001 -0.00858 -0.00088 -0.00949 1.58182 A9 2.01740 0.00000 0.00552 0.00101 0.00651 2.02391 A10 1.20228 0.00001 -0.00752 -0.00053 -0.00801 1.19427 A11 2.10733 0.00000 -0.00007 0.00002 -0.00006 2.10727 A12 2.09701 0.00000 -0.00017 0.00003 -0.00013 2.09688 A13 2.07878 0.00000 0.00024 -0.00005 0.00019 2.07896 A14 1.59810 -0.00003 -0.00237 -0.00034 -0.00272 1.59539 A15 2.10479 0.00000 0.00826 0.00092 0.00915 2.11394 A16 1.31858 -0.00004 -0.00481 -0.00114 -0.00593 1.31264 A17 2.13018 0.00001 0.00028 0.00004 0.00032 2.13050 A18 2.10351 -0.00002 -0.00013 -0.00004 -0.00018 2.10333 A19 2.04925 0.00001 -0.00012 0.00000 -0.00011 2.04913 A20 1.79255 0.00001 -0.00028 -0.00033 -0.00060 1.79195 A21 1.82497 -0.00001 0.00669 0.00121 0.00790 1.83287 A22 2.03888 0.00000 0.00006 0.00000 0.00005 2.03893 A23 2.08335 0.00000 -0.00025 -0.00005 -0.00029 2.08307 A24 2.16034 0.00000 0.00024 0.00006 0.00028 2.16062 A25 2.04151 -0.00001 -0.00003 0.00003 0.00000 2.04150 A26 2.15688 0.00000 0.00035 0.00002 0.00037 2.15725 A27 2.08429 0.00001 -0.00029 -0.00004 -0.00034 2.08395 A28 2.13421 0.00000 0.00028 0.00002 0.00030 2.13450 A29 2.04504 0.00000 -0.00007 -0.00003 -0.00010 2.04495 A30 2.10334 -0.00001 -0.00018 0.00001 -0.00017 2.10317 A31 2.10185 0.00000 -0.00006 -0.00003 -0.00008 2.10177 A32 2.07745 0.00001 0.00014 -0.00001 0.00013 2.07758 A33 2.10386 0.00000 -0.00008 0.00004 -0.00005 2.10381 A34 2.14288 0.00000 0.00023 0.00003 0.00026 2.14314 A35 2.10731 0.00000 -0.00017 0.00000 -0.00017 2.10714 A36 2.03295 0.00001 -0.00006 -0.00003 -0.00009 2.03286 A37 2.10658 0.00000 -0.00020 0.00001 -0.00019 2.10639 A38 2.14353 0.00000 0.00025 0.00003 0.00028 2.14381 A39 2.03298 0.00001 -0.00005 -0.00004 -0.00009 2.03289 D1 0.29531 0.00002 0.01055 0.00291 0.01345 0.30876 D2 -1.79587 0.00001 0.01183 0.00313 0.01496 -1.78092 D3 -1.55744 0.00000 -0.00125 -0.00024 -0.00150 -1.55894 D4 2.63457 -0.00001 0.00004 -0.00002 0.00001 2.63457 D5 -2.90493 0.00002 0.00986 0.00299 0.01284 -2.89209 D6 2.37016 0.00001 0.00811 0.00308 0.01114 2.38130 D7 -1.63803 0.00001 0.01169 0.00360 0.01526 -1.62276 D8 0.08037 -0.00001 0.00845 0.00277 0.01124 0.09161 D9 2.35537 -0.00001 0.01203 0.00329 0.01536 2.37073 D10 1.41406 0.00000 -0.00174 -0.00009 -0.00184 1.41222 D11 -2.59413 0.00000 0.00184 0.00043 0.00228 -2.59184 D12 1.25261 0.00000 0.01169 0.00306 0.01479 1.26740 D13 0.00945 -0.00001 -0.00143 -0.00018 -0.00161 0.00784 D14 3.12665 -0.00003 -0.00012 -0.00026 -0.00039 3.12626 D15 -3.11978 -0.00001 -0.00076 -0.00038 -0.00114 -3.12092 D16 -0.00258 -0.00003 0.00055 -0.00047 0.00009 -0.00250 D17 1.48610 0.00000 0.00820 0.00100 0.00922 1.49532 D18 -1.66289 0.00000 0.00807 0.00115 0.00924 -1.65365 D19 1.79780 0.00000 0.00592 0.00021 0.00610 1.80390 D20 -1.35119 -0.00001 0.00579 0.00036 0.00612 -1.34506 D21 0.04753 0.00002 0.00022 -0.00017 0.00005 0.04758 D22 -3.10145 0.00001 0.00009 -0.00002 0.00007 -3.10138 D23 -3.10629 0.00002 -0.00045 0.00003 -0.00042 -3.10671 D24 0.02790 0.00001 -0.00058 0.00018 -0.00040 0.02751 D25 -1.68788 -0.00002 -0.00029 -0.00036 -0.00065 -1.68853 D26 1.41748 -0.00002 0.00098 -0.00014 0.00083 1.41832 D27 -0.12084 0.00000 0.00296 0.00054 0.00351 -0.11733 D28 2.98453 0.00000 0.00423 0.00076 0.00499 2.98952 D29 3.04443 0.00002 0.00169 0.00063 0.00232 3.04675 D30 -0.13339 0.00002 0.00295 0.00085 0.00380 -0.12959 D31 -0.87991 0.00001 0.00431 0.00058 0.00490 -0.87501 D32 2.29649 0.00000 0.00352 0.00028 0.00381 2.30029 D33 0.17388 0.00001 -0.00327 -0.00056 -0.00384 0.17004 D34 -2.93291 0.00001 -0.00407 -0.00086 -0.00494 -2.93784 D35 -2.92973 0.00001 -0.00459 -0.00079 -0.00539 -2.93511 D36 0.24667 0.00001 -0.00539 -0.00109 -0.00648 0.24019 D37 -1.99694 -0.00001 -0.00679 -0.00072 -0.00753 -2.00447 D38 1.13414 -0.00001 -0.00658 -0.00069 -0.00729 1.12685 D39 -3.06526 -0.00001 -0.00250 -0.00030 -0.00279 -3.06804 D40 0.06583 -0.00001 -0.00229 -0.00027 -0.00254 0.06328 D41 0.03744 -0.00001 -0.00115 -0.00006 -0.00120 0.03624 D42 -3.11466 0.00000 -0.00093 -0.00003 -0.00096 -3.11562 D43 -0.12771 -0.00001 0.00226 0.00026 0.00252 -0.12519 D44 3.05073 -0.00001 0.00130 0.00021 0.00151 3.05224 D45 2.98059 -0.00001 0.00303 0.00055 0.00358 2.98417 D46 -0.12415 0.00000 0.00207 0.00050 0.00257 -0.12158 D47 -3.11557 0.00001 -0.00066 0.00012 -0.00054 -3.11612 D48 0.04173 0.00000 -0.00074 -0.00020 -0.00094 0.04078 D49 0.06163 0.00000 -0.00148 -0.00019 -0.00167 0.05996 D50 -3.06426 -0.00001 -0.00156 -0.00051 -0.00207 -3.06632 D51 0.01629 0.00000 -0.00069 0.00011 -0.00057 0.01572 D52 -3.11779 0.00000 -0.00056 -0.00004 -0.00060 -3.11839 D53 3.11983 0.00000 0.00030 0.00016 0.00047 3.12030 D54 -0.01425 0.00000 0.00043 0.00001 0.00044 -0.01381 Item Value Threshold Converged? Maximum Force 0.000039 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.057205 0.001800 NO RMS Displacement 0.009612 0.001200 NO Predicted change in Energy=-3.467889D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.156304 0.523021 -0.827518 2 8 0 -3.312241 0.908834 -0.009714 3 8 0 -2.087463 -0.850748 -1.335660 4 6 0 -0.317189 -0.431593 1.728902 5 6 0 0.254852 0.760858 1.427567 6 6 0 1.425159 0.862512 0.556996 7 6 0 2.064599 -0.422512 0.132153 8 6 0 1.342393 -1.655627 0.439315 9 6 0 0.223815 -1.667743 1.199279 10 1 0 -1.198153 -0.469219 2.364052 11 1 0 -0.162449 1.686994 1.815309 12 1 0 1.760369 -2.583720 0.057914 13 1 0 -0.278099 -2.603179 1.427450 14 6 0 1.844355 2.082404 0.149303 15 1 0 2.663412 2.219217 -0.548715 16 1 0 1.358028 2.984903 0.508048 17 6 0 3.271060 -0.493309 -0.474893 18 1 0 3.680346 -1.450322 -0.784592 19 1 0 3.885003 0.380247 -0.666993 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.467599 0.000000 3 O 1.466352 2.520782 0.000000 4 C 3.290732 3.713472 3.563860 0.000000 5 C 3.309932 3.848614 3.964736 1.356456 0.000000 6 C 3.854738 4.771401 4.342340 2.466546 1.462137 7 C 4.430691 5.541031 4.424644 2.867508 2.520644 8 C 4.311873 5.333264 3.944905 2.432182 2.828213 9 C 3.817371 4.539176 3.526387 1.449570 2.439504 10 H 3.476883 3.464559 3.824174 1.086706 2.121631 11 H 3.509249 3.722558 4.480448 2.125988 1.087296 12 H 5.077022 6.159049 4.444215 3.426383 3.915193 13 H 4.287850 4.858570 3.738929 2.192758 3.405992 14 C 4.403535 5.290844 5.125201 3.672544 2.430424 15 H 5.117077 6.141341 5.710935 4.593291 3.440010 16 H 4.493899 5.137076 5.475663 3.996159 2.647431 17 C 5.532951 6.747018 5.438975 4.211420 3.780186 18 H 6.161364 7.420400 5.825014 4.830709 4.638640 19 H 6.045125 7.246499 6.134559 4.904877 4.208330 6 7 8 9 10 6 C 0.000000 7 C 1.496884 0.000000 8 C 2.522246 1.461678 0.000000 9 C 2.873664 2.465328 1.352371 0.000000 10 H 3.452640 3.953367 3.400963 2.194345 0.000000 11 H 2.187149 3.498967 3.915486 3.432631 2.454192 12 H 3.498280 2.183778 1.086981 2.121963 4.306070 13 H 3.958508 3.452728 2.121381 1.085827 2.505495 14 C 1.352802 2.514638 3.782717 4.218080 4.546729 15 H 2.143949 2.793008 4.211379 4.910761 5.533859 16 H 2.124017 3.500146 4.641066 4.838528 4.680788 17 C 2.512051 1.352430 2.430333 3.669857 5.294720 18 H 3.497847 2.123077 2.646909 3.991319 5.888657 19 H 2.789545 2.144045 3.439995 4.591463 5.978905 11 12 13 14 15 11 H 0.000000 12 H 5.002466 0.000000 13 H 4.309222 2.455883 0.000000 14 C 2.638026 4.667774 5.300297 0.000000 15 H 3.722547 4.924601 5.984415 1.084805 0.000000 16 H 2.388587 5.601256 5.894817 1.086148 1.845820 17 C 4.667733 2.633608 4.546096 3.009885 2.780735 18 H 5.600832 2.383426 4.678835 4.089398 3.815143 19 H 4.924558 3.718153 5.533438 2.779914 2.210901 16 17 18 19 16 H 0.000000 17 C 4.089478 0.000000 18 H 5.170620 1.085957 0.000000 19 H 3.814519 1.084863 1.845724 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 16 0 2.249646 -0.336732 -0.603487 2 8 0 3.301848 -0.539291 0.399353 3 8 0 2.131528 0.981083 -1.235626 4 6 0 -0.027989 0.609588 1.574993 5 6 0 -0.437425 -0.654647 1.302879 6 6 0 -1.451333 -0.940993 0.289054 7 6 0 -2.135551 0.235997 -0.333205 8 6 0 -1.582836 1.556519 -0.037856 9 6 0 -0.595258 1.740505 0.867544 10 1 0 0.741799 0.785062 2.321695 11 1 0 0.000714 -1.501376 1.825657 12 1 0 -2.022760 2.405588 -0.554649 13 1 0 -0.220497 2.737139 1.080369 14 6 0 -1.691972 -2.224533 -0.064063 15 1 0 -2.382396 -2.496652 -0.855308 16 1 0 -1.183725 -3.042832 0.437722 17 6 0 -3.239944 0.136504 -1.107467 18 1 0 -3.684597 1.020474 -1.554886 19 1 0 -3.736034 -0.807658 -1.305916 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5173567 0.5912363 0.5445474 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 650.0492401878 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= 5.05D-04 NBF= 185 NBsUse= 185 1.00D-06 EigRej= -1.00D+00 NBFU= 185 Initial guess from the checkpoint file: "H:\Trans_states_complab\tut_ex3_xyl_chel\extra_endo_reactants_B3LYPmin.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999983 -0.005730 0.000379 0.001373 Ang= -0.68 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) = -858.197640256 A.U. after 12 cycles NFock= 12 Conv=0.75D-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 16 0.000034777 -0.000037900 -0.000004041 2 8 0.000041446 0.000030896 0.000006069 3 8 -0.000049636 0.000017293 -0.000018605 4 6 -0.000049103 0.000040929 -0.000050770 5 6 0.000064378 -0.000016796 0.000057263 6 6 0.000001721 -0.000012658 0.000005702 7 6 0.000010941 0.000017814 0.000004902 8 6 -0.000009390 -0.000010999 0.000001815 9 6 0.000014096 -0.000005309 0.000001943 10 1 0.000035709 -0.000027083 0.000049635 11 1 -0.000061918 -0.000009521 -0.000042545 12 1 0.000000475 0.000001437 -0.000003701 13 1 -0.000005175 0.000002378 0.000000120 14 6 -0.000031664 0.000003800 -0.000017726 15 1 -0.000003945 -0.000001901 -0.000006492 16 1 0.000005956 0.000000616 0.000002650 17 6 -0.000002162 0.000002804 0.000010964 18 1 0.000001576 0.000002267 -0.000002961 19 1 0.000001918 0.000001933 0.000005778 ------------------------------------------------------------------- Cartesian Forces: Max 0.000064378 RMS 0.000025072 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000044431 RMS 0.000013482 Search for a local minimum. Step number 38 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 DE= -7.79D-07 DEPred=-3.47D-07 R= 2.25D+00 Trust test= 2.25D+00 RLast= 6.46D-02 DXMaxT set to 1.22D+00 ITU= 0 1 1 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00007 0.00043 0.00081 0.00224 0.00257 Eigenvalues --- 0.00607 0.01160 0.01539 0.01740 0.01921 Eigenvalues --- 0.02100 0.02371 0.02660 0.02813 0.02838 Eigenvalues --- 0.02918 0.03137 0.04100 0.07598 0.08391 Eigenvalues --- 0.09705 0.12555 0.14707 0.15799 0.15984 Eigenvalues --- 0.15999 0.16003 0.16034 0.16282 0.17804 Eigenvalues --- 0.19284 0.21209 0.27150 0.28741 0.33181 Eigenvalues --- 0.34734 0.34792 0.34827 0.34938 0.35553 Eigenvalues --- 0.35972 0.35994 0.36077 0.36555 0.39068 Eigenvalues --- 0.47980 0.52953 0.56426 0.56641 0.57466 Eigenvalues --- 0.81929 Eigenvalue 1 is 6.65D-05 Eigenvector: R5 D12 D2 D9 D7 1 -0.55206 -0.23258 -0.22835 -0.22809 -0.22369 D1 D5 R4 D8 D6 1 -0.20145 -0.19260 -0.18516 -0.16629 -0.16189 En-DIIS/RFO-DIIS IScMMF= 0 using points: 38 37 36 35 34 RFO step: Lambda=-7.85811724D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.77609 1.16616 -0.87203 -0.53783 0.46761 Iteration 1 RMS(Cart)= 0.00710122 RMS(Int)= 0.00003343 Iteration 2 RMS(Cart)= 0.00002621 RMS(Int)= 0.00002036 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002036 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77336 -0.00001 -0.00006 0.00003 -0.00002 2.77334 R2 2.77100 -0.00001 0.00000 -0.00002 -0.00003 2.77098 R3 6.21858 0.00002 -0.00110 -0.00161 -0.00275 6.21583 R4 6.25486 0.00001 0.00692 0.00231 0.00926 6.26412 R5 7.28440 -0.00001 0.01970 0.00595 0.02563 7.31003 R6 7.01744 0.00000 -0.00266 0.00063 -0.00201 7.01544 R7 7.27283 -0.00003 -0.00058 -0.00051 -0.00110 7.27173 R8 2.56333 -0.00001 -0.00001 -0.00004 -0.00003 2.56330 R9 2.73929 0.00001 -0.00003 0.00003 0.00001 2.73930 R10 2.05358 0.00000 0.00000 0.00000 0.00000 2.05358 R11 2.76304 -0.00001 -0.00004 -0.00003 -0.00005 2.76299 R12 2.05469 0.00000 0.00000 0.00000 0.00000 2.05469 R13 2.82870 -0.00002 0.00022 0.00004 0.00025 2.82895 R14 2.55643 0.00000 -0.00001 0.00001 -0.00001 2.55642 R15 2.76217 0.00001 -0.00002 0.00004 0.00001 2.76219 R16 2.55572 -0.00001 0.00001 0.00000 0.00001 2.55573 R17 2.55561 0.00000 -0.00001 -0.00003 -0.00003 2.55558 R18 2.05410 0.00000 0.00001 0.00000 0.00001 2.05411 R19 2.05192 0.00000 -0.00001 0.00000 -0.00001 2.05190 R20 2.04999 0.00000 -0.00001 0.00000 -0.00001 2.04997 R21 2.05252 0.00000 0.00000 -0.00001 -0.00001 2.05251 R22 2.05216 0.00000 0.00000 0.00000 0.00000 2.05216 R23 2.05009 0.00000 -0.00001 0.00000 -0.00002 2.05008 A1 2.06732 0.00000 -0.00010 0.00004 -0.00005 2.06727 A2 2.10424 -0.00002 -0.00495 -0.00219 -0.00716 2.09708 A3 1.54199 0.00004 -0.00028 -0.00099 -0.00120 1.54078 A4 1.84338 0.00004 0.00133 0.00040 0.00174 1.84512 A5 1.73489 0.00004 0.00360 0.00223 0.00580 1.74069 A6 0.68766 0.00000 -0.00162 -0.00048 -0.00212 0.68554 A7 1.74379 0.00001 0.00165 -0.00011 0.00155 1.74534 A8 1.58182 0.00002 -0.00541 -0.00124 -0.00669 1.57513 A9 2.02391 0.00001 0.00349 0.00125 0.00471 2.02863 A10 1.19427 0.00002 -0.00481 -0.00057 -0.00533 1.18894 A11 2.10727 0.00000 -0.00006 0.00002 -0.00006 2.10721 A12 2.09688 0.00001 -0.00016 0.00004 -0.00010 2.09678 A13 2.07896 -0.00001 0.00022 -0.00006 0.00016 2.07912 A14 1.59539 -0.00003 -0.00175 -0.00023 -0.00199 1.59339 A15 2.11394 0.00000 0.00525 0.00107 0.00628 2.12021 A16 1.31264 -0.00003 -0.00308 -0.00153 -0.00459 1.30806 A17 2.13050 0.00000 0.00020 0.00005 0.00025 2.13075 A18 2.10333 -0.00001 -0.00009 -0.00006 -0.00017 2.10316 A19 2.04913 0.00001 -0.00009 0.00001 -0.00006 2.04907 A20 1.79195 0.00001 0.00011 -0.00069 -0.00058 1.79136 A21 1.83287 -0.00002 0.00399 0.00184 0.00582 1.83869 A22 2.03893 0.00001 0.00003 0.00000 0.00003 2.03896 A23 2.08307 -0.00001 -0.00015 -0.00008 -0.00020 2.08287 A24 2.16062 0.00000 0.00016 0.00008 0.00020 2.16083 A25 2.04150 0.00000 -0.00004 0.00003 -0.00001 2.04149 A26 2.15725 -0.00002 0.00025 0.00005 0.00030 2.15755 A27 2.08395 0.00002 -0.00019 -0.00007 -0.00026 2.08369 A28 2.13450 -0.00001 0.00020 0.00003 0.00023 2.13474 A29 2.04495 0.00000 -0.00003 -0.00004 -0.00007 2.04488 A30 2.10317 0.00001 -0.00015 0.00001 -0.00014 2.10303 A31 2.10177 0.00000 -0.00004 -0.00003 -0.00006 2.10171 A32 2.07758 0.00000 0.00013 -0.00001 0.00011 2.07769 A33 2.10381 0.00001 -0.00009 0.00004 -0.00005 2.10376 A34 2.14314 0.00000 0.00016 0.00005 0.00021 2.14335 A35 2.10714 0.00000 -0.00014 0.00000 -0.00014 2.10700 A36 2.03286 0.00000 -0.00002 -0.00005 -0.00007 2.03280 A37 2.10639 0.00001 -0.00016 0.00000 -0.00016 2.10623 A38 2.14381 -0.00001 0.00017 0.00005 0.00022 2.14403 A39 2.03289 0.00000 -0.00001 -0.00005 -0.00006 2.03283 D1 0.30876 0.00002 0.00607 0.00471 0.01076 0.31952 D2 -1.78092 0.00002 0.00678 0.00504 0.01181 -1.76910 D3 -1.55894 0.00000 -0.00070 -0.00038 -0.00112 -1.56005 D4 2.63457 0.00000 0.00001 -0.00005 -0.00006 2.63451 D5 -2.89209 0.00001 0.00552 0.00501 0.01050 -2.88160 D6 2.38130 0.00002 0.00420 0.00529 0.00943 2.39073 D7 -1.62276 0.00001 0.00648 0.00598 0.01243 -1.61034 D8 0.09161 -0.00001 0.00459 0.00478 0.00941 0.10102 D9 2.37073 -0.00001 0.00687 0.00546 0.01240 2.38313 D10 1.41222 0.00000 -0.00120 0.00002 -0.00120 1.41103 D11 -2.59184 0.00000 0.00108 0.00070 0.00180 -2.59004 D12 1.26740 0.00002 0.00657 0.00501 0.01163 1.27903 D13 0.00784 0.00000 -0.00113 -0.00029 -0.00143 0.00641 D14 3.12626 -0.00002 -0.00009 -0.00043 -0.00053 3.12573 D15 -3.12092 -0.00001 -0.00046 -0.00047 -0.00093 -3.12185 D16 -0.00250 -0.00004 0.00058 -0.00061 -0.00003 -0.00253 D17 1.49532 0.00000 0.00499 0.00157 0.00659 1.50191 D18 -1.65365 0.00000 0.00480 0.00174 0.00657 -1.64708 D19 1.80390 -0.00001 0.00373 0.00017 0.00387 1.80777 D20 -1.34506 -0.00001 0.00354 0.00033 0.00385 -1.34121 D21 0.04758 0.00000 0.00034 -0.00014 0.00020 0.04778 D22 -3.10138 0.00000 0.00015 0.00003 0.00018 -3.10121 D23 -3.10671 0.00002 -0.00033 0.00004 -0.00030 -3.10701 D24 0.02751 0.00002 -0.00051 0.00020 -0.00032 0.02719 D25 -1.68853 -0.00003 -0.00028 -0.00051 -0.00081 -1.68934 D26 1.41832 -0.00003 0.00061 -0.00024 0.00035 1.41866 D27 -0.11733 -0.00001 0.00200 0.00076 0.00278 -0.11455 D28 2.98952 -0.00001 0.00289 0.00104 0.00394 2.99345 D29 3.04675 0.00001 0.00100 0.00090 0.00191 3.04866 D30 -0.12959 0.00001 0.00189 0.00117 0.00307 -0.12652 D31 -0.87501 0.00000 0.00252 0.00083 0.00336 -0.87165 D32 2.30029 0.00000 0.00194 0.00062 0.00257 2.30286 D33 0.17004 0.00001 -0.00209 -0.00080 -0.00291 0.16713 D34 -2.93784 0.00001 -0.00267 -0.00102 -0.00370 -2.94155 D35 -2.93511 0.00001 -0.00302 -0.00109 -0.00411 -2.93923 D36 0.24019 0.00001 -0.00360 -0.00130 -0.00491 0.23528 D37 -2.00447 0.00000 -0.00463 -0.00084 -0.00550 -2.00998 D38 1.12685 0.00000 -0.00446 -0.00080 -0.00529 1.12156 D39 -3.06804 0.00001 -0.00185 -0.00040 -0.00222 -3.07027 D40 0.06328 0.00001 -0.00168 -0.00036 -0.00201 0.06127 D41 0.03624 0.00000 -0.00090 -0.00010 -0.00099 0.03526 D42 -3.11562 0.00000 -0.00072 -0.00006 -0.00078 -3.11639 D43 -0.12519 0.00000 0.00144 0.00042 0.00186 -0.12333 D44 3.05224 0.00000 0.00077 0.00029 0.00106 3.05331 D45 2.98417 -0.00001 0.00200 0.00063 0.00263 2.98680 D46 -0.12158 0.00000 0.00133 0.00050 0.00183 -0.11975 D47 -3.11612 0.00000 -0.00044 -0.00004 -0.00048 -3.11659 D48 0.04078 0.00000 -0.00049 -0.00022 -0.00071 0.04008 D49 0.05996 0.00000 -0.00104 -0.00026 -0.00129 0.05867 D50 -3.06632 0.00001 -0.00108 -0.00044 -0.00152 -3.06785 D51 0.01572 0.00000 -0.00053 0.00006 -0.00047 0.01525 D52 -3.11839 0.00000 -0.00034 -0.00011 -0.00045 -3.11884 D53 3.12030 0.00000 0.00016 0.00019 0.00036 3.12066 D54 -0.01381 0.00000 0.00035 0.00003 0.00038 -0.01343 Item Value Threshold Converged? Maximum Force 0.000044 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.042324 0.001800 NO RMS Displacement 0.007100 0.001200 NO Predicted change in Energy=-3.072930D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.167629 0.515490 -0.827390 2 8 0 -3.315856 0.914850 -0.005253 3 8 0 -2.109860 -0.863026 -1.323881 4 6 0 -0.318369 -0.430570 1.723011 5 6 0 0.254211 0.761821 1.422524 6 6 0 1.427860 0.863439 0.556505 7 6 0 2.067813 -0.421751 0.132472 8 6 0 1.345123 -1.654808 0.438764 9 6 0 0.224391 -1.666868 1.195518 10 1 0 -1.201299 -0.467875 2.355448 11 1 0 -0.164754 1.688030 1.808293 12 1 0 1.764118 -2.583019 0.058757 13 1 0 -0.277891 -2.602353 1.422643 14 6 0 1.850301 2.083630 0.153092 15 1 0 2.673383 2.221110 -0.540034 16 1 0 1.362669 2.985871 0.510701 17 6 0 3.274614 -0.492980 -0.473859 18 1 0 3.684032 -1.450313 -0.782388 19 1 0 3.888636 0.380341 -0.666721 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.467591 0.000000 3 O 1.466338 2.520724 0.000000 4 C 3.289276 3.712409 3.560900 0.000000 5 C 3.314830 3.848031 3.971359 1.356442 0.000000 6 C 3.868303 4.777139 4.362567 2.466680 1.462110 7 C 4.442828 5.548816 4.446193 2.867709 2.520759 8 C 4.318884 5.340882 3.958629 2.432129 2.828067 9 C 3.817932 4.543179 3.527359 1.449576 2.439456 10 H 3.468610 3.457773 3.810393 1.086708 2.121558 11 H 3.511863 3.717015 4.483507 2.125873 1.087296 12 H 5.083764 6.168090 4.458449 3.426300 3.915052 13 H 4.284239 4.861979 3.731590 2.192830 3.405995 14 C 4.423141 5.299085 5.152388 3.672735 2.430256 15 H 5.140730 6.153315 5.745060 4.593839 3.439993 16 H 4.511792 5.142366 5.498923 3.995954 2.646979 17 C 5.546170 6.755433 5.463701 4.211847 3.780691 18 H 6.173195 7.429426 5.848700 4.830746 4.638840 19 H 6.059903 7.254512 6.161150 4.905842 4.209456 6 7 8 9 10 6 C 0.000000 7 C 1.497016 0.000000 8 C 2.522355 1.461686 0.000000 9 C 2.873870 2.465479 1.352354 0.000000 10 H 3.452690 3.953586 3.400992 2.194450 0.000000 11 H 2.187085 3.499129 3.915342 3.432530 2.453921 12 H 3.498413 2.183746 1.086986 2.121867 4.306080 13 H 3.958724 3.452810 2.121329 1.085821 2.505754 14 C 1.352799 2.514890 3.783217 4.218587 4.546737 15 H 2.144061 2.793509 4.212489 4.911830 5.534222 16 H 2.123927 3.500310 4.641269 4.838659 4.680318 17 C 2.512374 1.352435 2.430157 3.669971 5.295224 18 H 3.498056 2.122987 2.646417 3.991005 5.888773 19 H 2.790177 2.144169 3.439970 4.591916 5.980001 11 12 13 14 15 11 H 0.000000 12 H 5.002328 0.000000 13 H 4.309166 2.455680 0.000000 14 C 2.637544 4.668398 5.300888 0.000000 15 H 3.722073 4.925949 5.985643 1.084798 0.000000 16 H 2.387709 5.601602 5.895025 1.086144 1.845772 17 C 4.668434 2.633161 4.546039 3.010092 2.780673 18 H 5.601247 2.382565 4.678268 4.089797 3.815691 19 H 4.926024 3.717714 5.533702 2.779945 2.209371 16 17 18 19 16 H 0.000000 17 C 4.089902 0.000000 18 H 5.171125 1.085955 0.000000 19 H 3.815182 1.084855 1.845681 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 16 0 2.256057 -0.331618 -0.607206 2 8 0 3.301352 -0.557719 0.397810 3 8 0 2.149755 0.997402 -1.217576 4 6 0 -0.025993 0.595845 1.572563 5 6 0 -0.439593 -0.665355 1.292843 6 6 0 -1.458885 -0.942086 0.281788 7 6 0 -2.141052 0.241093 -0.331231 8 6 0 -1.584060 1.558040 -0.028018 9 6 0 -0.592807 1.733177 0.875090 10 1 0 0.747109 0.763880 2.317554 11 1 0 -0.001403 -1.516828 1.807816 12 1 0 -2.023309 2.411887 -0.537474 13 1 0 -0.214773 2.727359 1.093489 14 6 0 -1.706933 -2.222876 -0.076143 15 1 0 -2.403216 -2.488494 -0.864447 16 1 0 -1.199080 -3.045609 0.418733 17 6 0 -3.246691 0.150243 -1.104787 18 1 0 -3.689641 1.038801 -1.544741 19 1 0 -3.745379 -0.791060 -1.310136 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5201150 0.5891490 0.5419061 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 649.6609960179 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= 5.04D-04 NBF= 185 NBsUse= 185 1.00D-06 EigRej= -1.00D+00 NBFU= 185 Initial guess from the checkpoint file: "H:\Trans_states_complab\tut_ex3_xyl_chel\extra_endo_reactants_B3LYPmin.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 -0.004058 0.000290 0.000983 Ang= -0.48 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) = -858.197640650 A.U. after 11 cycles NFock= 11 Conv=0.99D-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 16 0.000041756 -0.000043951 0.000010359 2 8 0.000051819 0.000042157 0.000007439 3 8 -0.000053628 0.000010789 -0.000029223 4 6 -0.000091280 0.000077015 -0.000119235 5 6 0.000042958 -0.000024617 0.000074116 6 6 0.000030714 -0.000038932 0.000004312 7 6 -0.000004384 0.000043854 0.000006684 8 6 -0.000024375 -0.000027802 0.000004177 9 6 0.000060809 -0.000019518 0.000031352 10 1 0.000038198 -0.000040597 0.000055073 11 1 -0.000043843 -0.000007065 -0.000030326 12 1 0.000006939 0.000004771 -0.000004081 13 1 -0.000013813 0.000006392 0.000003429 14 6 -0.000049477 0.000004651 -0.000018605 15 1 -0.000014477 -0.000000979 -0.000021395 16 1 0.000019656 0.000002884 0.000010043 17 6 -0.000009980 0.000001657 0.000014448 18 1 0.000006673 0.000006891 -0.000006733 19 1 0.000005734 0.000002401 0.000008165 ------------------------------------------------------------------- Cartesian Forces: Max 0.000119235 RMS 0.000035880 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000051579 RMS 0.000017243 Search for a local minimum. Step number 39 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 DE= -3.94D-07 DEPred=-3.07D-07 R= 1.28D+00 Trust test= 1.28D+00 RLast= 4.86D-02 DXMaxT set to 1.22D+00 ITU= 0 0 1 1 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00004 0.00034 0.00080 0.00236 0.00262 Eigenvalues --- 0.00558 0.01125 0.01538 0.01743 0.01897 Eigenvalues --- 0.02070 0.02351 0.02650 0.02812 0.02831 Eigenvalues --- 0.02919 0.02939 0.03898 0.07596 0.08549 Eigenvalues --- 0.09951 0.12541 0.14681 0.15769 0.15987 Eigenvalues --- 0.15999 0.16005 0.16030 0.16422 0.17734 Eigenvalues --- 0.19601 0.21303 0.27106 0.28682 0.33196 Eigenvalues --- 0.34734 0.34791 0.34827 0.34938 0.35693 Eigenvalues --- 0.35974 0.35994 0.36088 0.36622 0.39483 Eigenvalues --- 0.47966 0.52948 0.56401 0.56562 0.56829 Eigenvalues --- 0.81740 Eigenvalue 1 is 4.49D-05 Eigenvector: R5 D9 D7 D12 D2 1 -0.53695 -0.24394 -0.24142 -0.23938 -0.23631 D1 D5 R4 D8 D6 1 -0.21118 -0.20490 -0.18530 -0.18246 -0.17994 En-DIIS/RFO-DIIS IScMMF= 0 using points: 39 38 37 36 35 RFO step: Lambda=-1.09699007D-07. DidBck=T Rises=F RFO-DIIS coefs: -1.94708 4.88958 -0.72984 -2.51728 1.30462 Iteration 1 RMS(Cart)= 0.00127483 RMS(Int)= 0.00001462 Iteration 2 RMS(Cart)= 0.00000151 RMS(Int)= 0.00001453 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001453 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77334 -0.00001 0.00000 -0.00001 0.00001 2.77335 R2 2.77098 0.00000 0.00001 -0.00004 -0.00003 2.77094 R3 6.21583 0.00002 0.00310 0.00037 0.00345 6.21928 R4 6.26412 0.00001 -0.00500 0.00519 0.00019 6.26432 R5 7.31003 -0.00001 -0.00970 0.00714 -0.00255 7.30748 R6 7.01544 0.00000 0.00019 0.00665 0.00684 7.02228 R7 7.27173 -0.00004 -0.00179 0.00345 0.00167 7.27339 R8 2.56330 -0.00002 0.00001 -0.00002 -0.00002 2.56329 R9 2.73930 0.00002 -0.00007 0.00003 -0.00004 2.73926 R10 2.05358 0.00000 -0.00001 0.00001 0.00000 2.05358 R11 2.76299 -0.00001 -0.00003 0.00000 -0.00004 2.76295 R12 2.05469 0.00000 0.00001 0.00000 0.00000 2.05470 R13 2.82895 -0.00004 -0.00002 0.00013 0.00011 2.82906 R14 2.55642 0.00000 -0.00002 0.00002 0.00000 2.55642 R15 2.76219 0.00002 0.00000 0.00000 0.00000 2.76218 R16 2.55573 -0.00001 -0.00002 0.00001 -0.00001 2.55573 R17 2.55558 0.00000 0.00005 -0.00006 0.00000 2.55558 R18 2.05411 0.00000 0.00000 0.00000 0.00000 2.05411 R19 2.05190 0.00000 0.00000 -0.00001 0.00000 2.05190 R20 2.04997 0.00000 0.00000 -0.00001 -0.00001 2.04996 R21 2.05251 0.00000 0.00001 -0.00001 0.00000 2.05251 R22 2.05216 0.00000 0.00000 0.00000 0.00000 2.05216 R23 2.05008 0.00000 0.00000 -0.00001 -0.00001 2.05007 A1 2.06727 0.00000 -0.00003 0.00003 0.00001 2.06728 A2 2.09708 -0.00002 0.00258 -0.00210 0.00045 2.09753 A3 1.54078 0.00005 0.00105 -0.00222 -0.00112 1.53966 A4 1.84512 0.00005 -0.00044 -0.00019 -0.00063 1.84448 A5 1.74069 0.00005 -0.00249 0.00276 0.00025 1.74094 A6 0.68554 -0.00001 0.00076 -0.00061 0.00016 0.68570 A7 1.74534 0.00002 0.00048 -0.00123 -0.00074 1.74460 A8 1.57513 0.00002 0.00246 -0.00097 0.00147 1.57661 A9 2.02863 0.00002 -0.00102 0.00058 -0.00047 2.02816 A10 1.18894 0.00002 0.00163 0.00043 0.00211 1.19104 A11 2.10721 0.00001 -0.00001 0.00002 0.00002 2.10723 A12 2.09678 0.00001 -0.00006 0.00002 -0.00006 2.09672 A13 2.07912 -0.00002 0.00007 -0.00004 0.00004 2.07916 A14 1.59339 -0.00002 -0.00080 0.00037 -0.00043 1.59296 A15 2.12021 -0.00001 -0.00134 -0.00029 -0.00167 2.11854 A16 1.30806 -0.00003 0.00058 -0.00155 -0.00095 1.30711 A17 2.13075 -0.00001 -0.00001 0.00008 0.00005 2.13080 A18 2.10316 0.00000 -0.00003 -0.00010 -0.00014 2.10302 A19 2.04907 0.00001 0.00004 0.00001 0.00008 2.04915 A20 1.79136 0.00002 0.00134 -0.00154 -0.00021 1.79115 A21 1.83869 -0.00003 -0.00235 0.00195 -0.00040 1.83828 A22 2.03896 0.00001 0.00000 -0.00006 -0.00005 2.03891 A23 2.08287 -0.00001 0.00007 -0.00008 0.00001 2.08287 A24 2.16083 0.00000 -0.00006 0.00013 0.00005 2.16088 A25 2.04149 0.00001 -0.00005 0.00003 -0.00002 2.04147 A26 2.15755 -0.00003 -0.00005 0.00014 0.00009 2.15764 A27 2.08369 0.00002 0.00010 -0.00017 -0.00006 2.08362 A28 2.13474 -0.00002 -0.00002 0.00006 0.00004 2.13478 A29 2.04488 0.00000 0.00006 -0.00004 0.00002 2.04490 A30 2.10303 0.00002 -0.00003 -0.00002 -0.00005 2.10298 A31 2.10171 0.00000 -0.00001 -0.00004 -0.00005 2.10166 A32 2.07769 -0.00001 0.00005 0.00004 0.00009 2.07778 A33 2.10376 0.00002 -0.00005 0.00001 -0.00004 2.10372 A34 2.14335 -0.00001 -0.00007 0.00012 0.00004 2.14339 A35 2.10700 0.00001 0.00001 -0.00006 -0.00005 2.10695 A36 2.03280 -0.00001 0.00006 -0.00006 0.00000 2.03280 A37 2.10623 0.00002 -0.00001 -0.00005 -0.00006 2.10618 A38 2.14403 -0.00001 -0.00006 0.00010 0.00004 2.14407 A39 2.03283 -0.00001 0.00007 -0.00005 0.00002 2.03285 D1 0.31952 0.00002 -0.00523 0.00712 0.00189 0.32141 D2 -1.76910 0.00003 -0.00587 0.00749 0.00163 -1.76747 D3 -1.56005 0.00000 0.00063 -0.00051 0.00010 -1.55995 D4 2.63451 0.00001 -0.00002 -0.00015 -0.00017 2.63434 D5 -2.88160 0.00001 -0.00569 0.00813 0.00241 -2.87918 D6 2.39073 0.00002 -0.00606 0.00926 0.00315 2.39388 D7 -1.61034 0.00002 -0.00669 0.00959 0.00288 -1.60746 D8 0.10102 -0.00001 -0.00566 0.00822 0.00257 0.10359 D9 2.38313 -0.00001 -0.00629 0.00855 0.00230 2.38544 D10 1.41103 0.00000 -0.00014 0.00062 0.00046 1.41149 D11 -2.59004 0.00000 -0.00077 0.00095 0.00019 -2.58985 D12 1.27903 0.00003 -0.00623 0.00748 0.00125 1.28028 D13 0.00641 0.00002 -0.00052 -0.00043 -0.00095 0.00547 D14 3.12573 0.00000 -0.00031 -0.00091 -0.00123 3.12451 D15 -3.12185 -0.00001 -0.00031 -0.00014 -0.00044 -3.12229 D16 -0.00253 -0.00004 -0.00010 -0.00062 -0.00072 -0.00325 D17 1.50191 -0.00001 -0.00264 0.00150 -0.00114 1.50077 D18 -1.64708 0.00000 -0.00286 0.00162 -0.00123 -1.64831 D19 1.80777 -0.00001 -0.00100 -0.00113 -0.00217 1.80560 D20 -1.34121 -0.00001 -0.00122 -0.00101 -0.00227 -1.34348 D21 0.04778 -0.00002 0.00074 -0.00007 0.00067 0.04845 D22 -3.10121 -0.00001 0.00051 0.00005 0.00057 -3.10063 D23 -3.10701 0.00002 0.00053 -0.00035 0.00017 -3.10684 D24 0.02719 0.00003 0.00030 -0.00023 0.00007 0.02726 D25 -1.68934 -0.00003 -0.00027 -0.00085 -0.00115 -1.69049 D26 1.41866 -0.00004 -0.00008 -0.00079 -0.00090 1.41777 D27 -0.11455 -0.00002 -0.00022 0.00080 0.00058 -0.11397 D28 2.99345 -0.00002 -0.00003 0.00086 0.00083 2.99429 D29 3.04866 0.00001 -0.00042 0.00127 0.00086 3.04951 D30 -0.12652 0.00000 -0.00023 0.00133 0.00111 -0.12541 D31 -0.87165 -0.00001 -0.00154 0.00060 -0.00092 -0.87257 D32 2.30286 0.00000 -0.00165 0.00057 -0.00106 2.30180 D33 0.16713 0.00001 0.00073 -0.00069 0.00004 0.16717 D34 -2.94155 0.00001 0.00062 -0.00072 -0.00010 -2.94165 D35 -2.93923 0.00001 0.00053 -0.00075 -0.00022 -2.93945 D36 0.23528 0.00002 0.00042 -0.00078 -0.00036 0.23492 D37 -2.00998 0.00001 0.00005 0.00021 0.00025 -2.00973 D38 1.12156 0.00001 0.00017 0.00022 0.00037 1.12193 D39 -3.07027 0.00002 -0.00050 -0.00014 -0.00064 -3.07090 D40 0.06127 0.00002 -0.00039 -0.00013 -0.00051 0.06076 D41 0.03526 0.00001 -0.00029 -0.00008 -0.00037 0.03489 D42 -3.11639 0.00001 -0.00018 -0.00007 -0.00024 -3.11664 D43 -0.12333 0.00000 -0.00055 0.00024 -0.00030 -0.12363 D44 3.05331 0.00000 -0.00060 0.00020 -0.00040 3.05290 D45 2.98680 0.00000 -0.00045 0.00027 -0.00017 2.98664 D46 -0.11975 0.00000 -0.00050 0.00023 -0.00027 -0.12001 D47 -3.11659 0.00000 0.00001 -0.00005 -0.00003 -3.11663 D48 0.04008 0.00001 0.00005 -0.00011 -0.00006 0.04001 D49 0.05867 0.00001 -0.00010 -0.00008 -0.00018 0.05849 D50 -3.06785 0.00001 -0.00006 -0.00014 -0.00021 -3.06805 D51 0.01525 0.00000 -0.00017 0.00015 -0.00003 0.01522 D52 -3.11884 0.00000 0.00005 0.00003 0.00007 -3.11877 D53 3.12066 0.00000 -0.00012 0.00019 0.00008 3.12073 D54 -0.01343 0.00000 0.00011 0.00007 0.00017 -0.01326 Item Value Threshold Converged? Maximum Force 0.000052 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.007341 0.001800 NO RMS Displacement 0.001275 0.001200 NO Predicted change in Energy=-1.747972D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.166018 0.515712 -0.828820 2 8 0 -3.314913 0.918197 -0.009138 3 8 0 -2.109365 -0.863809 -1.322587 4 6 0 -0.317696 -0.431123 1.724324 5 6 0 0.254153 0.761425 1.423107 6 6 0 1.427438 0.863345 0.556663 7 6 0 2.067487 -0.421770 0.132350 8 6 0 1.345084 -1.654939 0.438861 9 6 0 0.224807 -1.667272 1.196280 10 1 0 -1.200149 -0.468568 2.357417 11 1 0 -0.165428 1.687530 1.808460 12 1 0 1.763864 -2.583050 0.058368 13 1 0 -0.277168 -2.602885 1.423552 14 6 0 1.849637 2.083666 0.153385 15 1 0 2.672799 2.221439 -0.539579 16 1 0 1.361750 2.985740 0.511069 17 6 0 3.274010 -0.492884 -0.474542 18 1 0 3.683370 -1.450216 -0.783151 19 1 0 3.887833 0.380481 -0.667817 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.467594 0.000000 3 O 1.466320 2.520723 0.000000 4 C 3.291099 3.716028 3.561034 0.000000 5 C 3.314933 3.848914 3.970697 1.356434 0.000000 6 C 3.866954 4.776299 4.361607 2.466692 1.462091 7 C 4.441316 5.548492 4.445034 2.867676 2.520750 8 C 4.318169 5.342033 3.957500 2.432073 2.828018 9 C 3.818704 4.546131 3.526840 1.449553 2.439443 10 H 3.471861 3.463514 3.811210 1.086707 2.121512 11 H 3.511519 3.716826 4.482374 2.125784 1.087298 12 H 5.082657 6.169058 4.456987 3.426236 3.915003 13 H 4.285625 4.866058 3.731301 2.192865 3.406007 14 C 4.421391 5.296916 5.151680 3.672785 2.430244 15 H 5.138805 6.150813 5.744645 4.593953 3.440004 16 H 4.510153 5.139701 5.498178 3.995933 2.646916 17 C 5.544068 6.754381 5.462371 4.211790 3.780727 18 H 6.171087 7.428624 5.847277 4.830581 4.638799 19 H 6.057501 7.252762 6.159818 4.905865 4.209597 6 7 8 9 10 6 C 0.000000 7 C 1.497073 0.000000 8 C 2.522383 1.461684 0.000000 9 C 2.873927 2.465501 1.352353 0.000000 10 H 3.452668 3.953550 3.400962 2.194454 0.000000 11 H 2.187121 3.499200 3.915297 3.432455 2.453724 12 H 3.498446 2.183756 1.086987 2.121837 4.306046 13 H 3.958779 3.452807 2.121302 1.085819 2.505854 14 C 1.352800 2.514977 3.783284 4.218678 4.546741 15 H 2.144082 2.793643 4.212656 4.912020 5.534297 16 H 2.123900 3.500374 4.641270 4.838665 4.680232 17 C 2.512483 1.352432 2.430109 3.669942 5.295156 18 H 3.498128 2.122951 2.646281 3.990855 5.888596 19 H 2.790350 2.144186 3.439947 4.591940 5.980007 11 12 13 14 15 11 H 0.000000 12 H 5.002284 0.000000 13 H 4.309096 2.455593 0.000000 14 C 2.637553 4.668472 5.300980 0.000000 15 H 3.722080 4.926136 5.985841 1.084793 0.000000 16 H 2.387644 5.601612 5.895032 1.086144 1.845770 17 C 4.668623 2.633121 4.545958 3.010273 2.780869 18 H 5.601352 2.382430 4.678039 4.089988 3.815970 19 H 4.926383 3.717674 5.533673 2.780190 2.209497 16 17 18 19 16 H 0.000000 17 C 4.090109 0.000000 18 H 5.171328 1.085956 0.000000 19 H 3.815527 1.084850 1.845686 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 16 0 2.255382 -0.331284 -0.607269 2 8 0 3.301663 -0.559284 0.396296 3 8 0 2.149305 0.998496 -1.215980 4 6 0 -0.027583 0.597867 1.573575 5 6 0 -0.439618 -0.663887 1.294081 6 6 0 -1.457901 -0.942205 0.282475 7 6 0 -2.140425 0.240055 -0.332058 8 6 0 -1.584520 1.557607 -0.029493 9 6 0 -0.594302 1.734211 0.874463 10 1 0 0.744545 0.767003 2.319325 11 1 0 -0.000576 -1.514602 1.809584 12 1 0 -2.023671 2.410726 -0.540252 13 1 0 -0.217173 2.728855 1.092321 14 6 0 -1.704953 -2.223493 -0.074363 15 1 0 -2.400853 -2.490361 -0.862577 16 1 0 -1.196687 -3.045392 0.421477 17 6 0 -3.245327 0.147932 -1.106510 18 1 0 -3.688451 1.035926 -1.547429 19 1 0 -3.743215 -0.793825 -1.311695 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5192825 0.5893458 0.5420431 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 649.6652731889 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= 5.04D-04 NBF= 185 NBsUse= 185 1.00D-06 EigRej= -1.00D+00 NBFU= 185 Initial guess from the checkpoint file: "H:\Trans_states_complab\tut_ex3_xyl_chel\extra_endo_reactants_B3LYPmin.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000304 0.000073 -0.000161 Ang= 0.04 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) = -858.197640863 A.U. after 9 cycles NFock= 9 Conv=0.54D-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 16 0.000040976 -0.000033228 0.000027129 2 8 0.000060613 0.000039280 0.000004272 3 8 -0.000056213 -0.000001652 -0.000037335 4 6 -0.000130123 0.000083698 -0.000152874 5 6 0.000008959 -0.000021119 0.000065754 6 6 0.000052625 -0.000055748 -0.000004529 7 6 -0.000015806 0.000063641 0.000012080 8 6 -0.000027611 -0.000037382 0.000001908 9 6 0.000093269 -0.000024918 0.000059200 10 1 0.000031175 -0.000045279 0.000047850 11 1 -0.000010679 -0.000003543 -0.000004680 12 1 0.000012015 0.000006990 -0.000003583 13 1 -0.000018863 0.000009202 0.000006415 14 6 -0.000052009 -0.000001451 -0.000018319 15 1 -0.000018771 -0.000002341 -0.000032199 16 1 0.000027044 0.000004327 0.000015143 17 6 -0.000013942 0.000004605 0.000013618 18 1 0.000009684 0.000009132 -0.000008411 19 1 0.000007654 0.000005786 0.000008561 ------------------------------------------------------------------- Cartesian Forces: Max 0.000152874 RMS 0.000042546 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000071306 RMS 0.000020169 Search for a local minimum. Step number 40 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 DE= -2.13D-07 DEPred=-1.75D-07 R= 1.22D+00 Trust test= 1.22D+00 RLast= 1.23D-02 DXMaxT set to 1.22D+00 ITU= 0 0 0 1 1 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00006 0.00033 0.00079 0.00224 0.00293 Eigenvalues --- 0.00508 0.01023 0.01377 0.01742 0.01810 Eigenvalues --- 0.01989 0.02244 0.02510 0.02696 0.02816 Eigenvalues --- 0.02844 0.02921 0.03638 0.07472 0.08223 Eigenvalues --- 0.09900 0.12571 0.14516 0.15743 0.15972 Eigenvalues --- 0.16000 0.16004 0.16028 0.16312 0.17690 Eigenvalues --- 0.19561 0.21292 0.27049 0.28557 0.33169 Eigenvalues --- 0.34733 0.34789 0.34827 0.34938 0.35705 Eigenvalues --- 0.35972 0.35994 0.36075 0.36675 0.39715 Eigenvalues --- 0.47987 0.52999 0.56435 0.56564 0.56713 Eigenvalues --- 0.81863 Eigenvalue 1 is 5.75D-05 Eigenvector: R5 D12 D9 D2 D7 1 -0.55648 -0.22993 -0.22659 -0.22578 -0.21846 D1 D5 R4 D8 D18 1 -0.19955 -0.18933 -0.18660 -0.16316 -0.15775 En-DIIS/RFO-DIIS IScMMF= 0 using points: 40 39 38 37 36 RFO step: Lambda=-1.35585427D-07. DidBck=F Rises=F RFO-DIIS coefs: 2.46897 -2.57912 0.00000 2.54777 -1.43762 Iteration 1 RMS(Cart)= 0.00310465 RMS(Int)= 0.00002997 Iteration 2 RMS(Cart)= 0.00000431 RMS(Int)= 0.00002969 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002969 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77335 -0.00002 -0.00004 0.00009 0.00005 2.77340 R2 2.77094 0.00001 -0.00001 -0.00002 -0.00003 2.77092 R3 6.21928 0.00001 0.00689 -0.00330 0.00356 6.22283 R4 6.26432 0.00000 -0.00579 0.00160 -0.00415 6.26017 R5 7.30748 -0.00001 -0.02018 0.00938 -0.01086 7.29663 R6 7.02228 0.00000 0.00923 -0.00611 0.00316 7.02544 R7 7.27339 -0.00004 0.00424 -0.00436 -0.00015 7.27325 R8 2.56329 -0.00002 0.00000 0.00001 0.00005 2.56334 R9 2.73926 0.00003 -0.00009 0.00006 -0.00001 2.73925 R10 2.05358 0.00000 -0.00001 0.00001 0.00000 2.05358 R11 2.76295 0.00000 0.00001 -0.00001 0.00004 2.76299 R12 2.05470 0.00000 0.00001 0.00000 0.00000 2.05470 R13 2.82906 -0.00007 -0.00001 -0.00009 -0.00011 2.82894 R14 2.55642 0.00000 0.00000 -0.00001 -0.00001 2.55641 R15 2.76218 0.00003 -0.00005 0.00005 -0.00001 2.76217 R16 2.55573 0.00000 -0.00001 -0.00001 -0.00001 2.55571 R17 2.55558 0.00000 0.00002 0.00003 0.00005 2.55563 R18 2.05411 0.00000 -0.00001 0.00001 0.00000 2.05411 R19 2.05190 0.00000 0.00000 0.00000 0.00000 2.05190 R20 2.04996 0.00001 0.00000 0.00001 0.00001 2.04997 R21 2.05251 0.00000 0.00001 0.00000 0.00001 2.05252 R22 2.05216 0.00000 0.00000 0.00000 0.00001 2.05216 R23 2.05007 0.00001 0.00000 0.00001 0.00001 2.05008 A1 2.06728 0.00000 0.00002 0.00001 0.00002 2.06730 A2 2.09753 -0.00002 0.00625 -0.00348 0.00277 2.10029 A3 1.53966 0.00005 -0.00005 0.00008 0.00012 1.53978 A4 1.84448 0.00006 -0.00207 0.00105 -0.00099 1.84349 A5 1.74094 0.00005 -0.00453 0.00217 -0.00241 1.73853 A6 0.68570 0.00000 0.00166 -0.00075 0.00086 0.68656 A7 1.74460 0.00003 -0.00149 0.00119 -0.00029 1.74431 A8 1.57661 0.00001 0.00597 -0.00264 0.00327 1.57987 A9 2.02816 0.00003 -0.00393 0.00244 -0.00151 2.02665 A10 1.19104 0.00002 0.00536 -0.00254 0.00288 1.19392 A11 2.10723 0.00000 0.00006 -0.00007 -0.00005 2.10717 A12 2.09672 0.00001 -0.00009 0.00015 0.00010 2.09682 A13 2.07916 -0.00002 0.00003 -0.00007 -0.00005 2.07911 A14 1.59296 -0.00001 0.00102 -0.00143 -0.00041 1.59255 A15 2.11854 -0.00001 -0.00603 0.00346 -0.00260 2.11594 A16 1.30711 -0.00002 0.00279 -0.00226 0.00057 1.30767 A17 2.13080 -0.00001 -0.00010 0.00001 -0.00008 2.13072 A18 2.10302 0.00000 0.00004 -0.00008 -0.00008 2.10295 A19 2.04915 0.00000 0.00006 0.00007 0.00015 2.04930 A20 1.79115 0.00002 0.00030 0.00111 0.00141 1.79256 A21 1.83828 -0.00003 -0.00467 0.00143 -0.00326 1.83502 A22 2.03891 0.00001 -0.00005 0.00001 -0.00005 2.03886 A23 2.08287 -0.00001 0.00009 0.00010 0.00025 2.08312 A24 2.16088 0.00000 -0.00005 -0.00010 -0.00020 2.16068 A25 2.04147 0.00002 -0.00002 -0.00003 -0.00006 2.04141 A26 2.15764 -0.00005 -0.00006 -0.00009 -0.00015 2.15749 A27 2.08362 0.00003 0.00007 0.00013 0.00020 2.08383 A28 2.13478 -0.00002 -0.00007 -0.00005 -0.00012 2.13465 A29 2.04490 0.00000 0.00006 0.00001 0.00007 2.04496 A30 2.10298 0.00003 0.00001 0.00004 0.00004 2.10302 A31 2.10166 0.00000 -0.00001 0.00002 0.00004 2.10170 A32 2.07778 -0.00002 0.00005 -0.00006 -0.00002 2.07776 A33 2.10372 0.00002 -0.00004 0.00004 -0.00002 2.10370 A34 2.14339 -0.00001 -0.00007 -0.00006 -0.00013 2.14327 A35 2.10695 0.00002 0.00001 0.00005 0.00005 2.10701 A36 2.03280 -0.00001 0.00006 0.00001 0.00007 2.03287 A37 2.10618 0.00002 0.00000 0.00006 0.00006 2.10623 A38 2.14407 -0.00001 -0.00008 -0.00005 -0.00013 2.14394 A39 2.03285 -0.00001 0.00007 0.00000 0.00007 2.03292 D1 0.32141 0.00002 -0.00719 0.00344 -0.00379 0.31762 D2 -1.76747 0.00003 -0.00829 0.00393 -0.00439 -1.77186 D3 -1.55995 0.00001 0.00105 -0.00033 0.00067 -1.55928 D4 2.63434 0.00001 -0.00005 0.00016 0.00008 2.63442 D5 -2.87918 0.00000 -0.00665 0.00287 -0.00382 -2.88300 D6 2.39388 0.00002 -0.00507 0.00106 -0.00409 2.38979 D7 -1.60746 0.00002 -0.00756 0.00232 -0.00528 -1.61273 D8 0.10359 -0.00002 -0.00560 0.00162 -0.00393 0.09966 D9 2.38544 -0.00002 -0.00808 0.00288 -0.00511 2.38032 D10 1.41149 0.00000 0.00135 -0.00148 -0.00014 1.41135 D11 -2.58985 0.00000 -0.00113 -0.00022 -0.00132 -2.59117 D12 1.28028 0.00003 -0.00867 0.00376 -0.00482 1.27547 D13 0.00547 0.00003 0.00019 -0.00042 -0.00024 0.00523 D14 3.12451 0.00002 -0.00034 -0.00038 -0.00072 3.12379 D15 -3.12229 -0.00001 0.00060 -0.00084 -0.00025 -3.12254 D16 -0.00325 -0.00003 0.00008 -0.00080 -0.00073 -0.00398 D17 1.50077 -0.00001 -0.00612 0.00337 -0.00270 1.49807 D18 -1.64831 0.00000 -0.00631 0.00335 -0.00291 -1.65122 D19 1.80560 -0.00002 -0.00472 0.00291 -0.00181 1.80379 D20 -1.34348 -0.00001 -0.00491 0.00290 -0.00202 -1.34550 D21 0.04845 -0.00003 0.00041 0.00053 0.00093 0.04938 D22 -3.10063 -0.00002 0.00022 0.00051 0.00072 -3.09991 D23 -3.10684 0.00002 0.00000 0.00095 0.00094 -3.10590 D24 0.02726 0.00003 -0.00019 0.00093 0.00073 0.02799 D25 -1.69049 -0.00003 -0.00004 -0.00138 -0.00142 -1.69191 D26 1.41777 -0.00004 -0.00061 -0.00098 -0.00162 1.41615 D27 -0.11397 -0.00002 -0.00117 -0.00025 -0.00140 -0.11537 D28 2.99429 -0.00003 -0.00174 0.00015 -0.00159 2.99270 D29 3.04951 -0.00001 -0.00066 -0.00028 -0.00093 3.04859 D30 -0.12541 -0.00001 -0.00124 0.00011 -0.00112 -0.12653 D31 -0.87257 -0.00001 -0.00398 0.00321 -0.00077 -0.87334 D32 2.30180 0.00000 -0.00342 0.00283 -0.00059 2.30121 D33 0.16717 0.00000 0.00156 0.00078 0.00233 0.16950 D34 -2.94165 0.00001 0.00212 0.00040 0.00251 -2.93914 D35 -2.93945 0.00001 0.00216 0.00036 0.00252 -2.93693 D36 0.23492 0.00002 0.00272 -0.00002 0.00270 0.23762 D37 -2.00973 0.00002 0.00405 -0.00261 0.00139 -2.00834 D38 1.12193 0.00001 0.00405 -0.00266 0.00134 1.12327 D39 -3.07090 0.00003 0.00076 -0.00031 0.00048 -3.07042 D40 0.06076 0.00002 0.00076 -0.00035 0.00044 0.06120 D41 0.03489 0.00002 0.00014 0.00012 0.00028 0.03516 D42 -3.11664 0.00002 0.00014 0.00008 0.00023 -3.11640 D43 -0.12363 0.00001 -0.00106 -0.00071 -0.00177 -0.12540 D44 3.05290 0.00001 -0.00079 -0.00056 -0.00135 3.05156 D45 2.98664 0.00000 -0.00160 -0.00034 -0.00194 2.98469 D46 -0.12001 0.00000 -0.00133 -0.00020 -0.00152 -0.12154 D47 -3.11663 0.00000 -0.00001 0.00040 0.00039 -3.11624 D48 0.04001 0.00000 0.00043 0.00000 0.00042 0.04043 D49 0.05849 0.00001 0.00057 0.00001 0.00057 0.05907 D50 -3.06805 0.00001 0.00100 -0.00039 0.00061 -3.06744 D51 0.01522 0.00000 0.00007 0.00006 0.00014 0.01536 D52 -3.11877 -0.00001 0.00026 0.00008 0.00035 -3.11843 D53 3.12073 0.00000 -0.00021 -0.00009 -0.00030 3.12044 D54 -0.01326 -0.00001 -0.00002 -0.00007 -0.00009 -0.01335 Item Value Threshold Converged? Maximum Force 0.000071 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.014770 0.001800 NO RMS Displacement 0.003105 0.001200 NO Predicted change in Energy=-6.248423D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.161972 0.520440 -0.828685 2 8 0 -3.313559 0.917857 -0.010259 3 8 0 -2.101549 -0.857183 -1.327242 4 6 0 -0.316813 -0.432224 1.727005 5 6 0 0.254236 0.760509 1.424878 6 6 0 1.425990 0.862663 0.556360 7 6 0 2.066542 -0.422260 0.132436 8 6 0 1.344347 -1.655555 0.438892 9 6 0 0.224931 -1.668133 1.197633 10 1 0 -1.198012 -0.470059 2.361822 11 1 0 -0.165210 1.686475 1.810716 12 1 0 1.762734 -2.583521 0.057615 13 1 0 -0.276790 -2.603827 1.425137 14 6 0 1.846407 2.082804 0.150702 15 1 0 2.668046 2.220216 -0.544145 16 1 0 1.358571 2.984977 0.508216 17 6 0 3.273388 -0.492901 -0.473851 18 1 0 3.683160 -1.450008 -0.782620 19 1 0 3.887046 0.380746 -0.666404 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.467622 0.000000 3 O 1.466306 2.520750 0.000000 4 C 3.292982 3.717700 3.562906 0.000000 5 C 3.312739 3.848836 3.967469 1.356462 0.000000 6 C 3.861209 4.773618 4.353086 2.466679 1.462110 7 C 4.437653 5.546329 4.437657 2.867600 2.520674 8 C 4.316940 5.340438 3.953584 2.432124 2.828051 9 C 3.820094 4.546126 3.527768 1.449549 2.439426 10 H 3.477016 3.468230 3.817779 1.086708 2.121600 11 H 3.509007 3.717368 4.479552 2.125765 1.087300 12 H 5.081675 6.167091 4.453174 3.426290 3.915037 13 H 4.288900 4.866682 3.735787 2.192849 3.405986 14 C 4.412174 5.292283 5.139474 3.672821 2.430431 15 H 5.128282 6.144980 5.729980 4.593794 3.440098 16 H 4.500607 5.135231 5.486668 3.996201 2.647279 17 C 5.540388 6.752261 5.454441 4.211531 3.780408 18 H 6.168496 7.426803 5.840454 4.830516 4.638636 19 H 6.052806 7.250360 6.150808 4.905278 4.208917 6 7 8 9 10 6 C 0.000000 7 C 1.497012 0.000000 8 C 2.522278 1.461676 0.000000 9 C 2.873796 2.465435 1.352382 0.000000 10 H 3.452713 3.953448 3.400977 2.194421 0.000000 11 H 2.187234 3.499157 3.915332 3.432415 2.453780 12 H 3.498333 2.183793 1.086988 2.121889 4.306055 13 H 3.958634 3.452754 2.121317 1.085820 2.505792 14 C 1.352794 2.514783 3.782914 4.218385 4.546938 15 H 2.144007 2.793251 4.211905 4.911401 5.534314 16 H 2.123930 3.500242 4.641072 4.838581 4.680731 17 C 2.512323 1.352425 2.430239 3.669893 5.294806 18 H 3.498018 2.122981 2.646580 3.991030 5.888433 19 H 2.790016 2.144108 3.439988 4.591690 5.979283 11 12 13 14 15 11 H 0.000000 12 H 5.002320 0.000000 13 H 4.309039 2.455644 0.000000 14 C 2.638053 4.668003 5.300628 0.000000 15 H 3.722579 4.925201 5.985109 1.084798 0.000000 16 H 2.388414 5.601301 5.894903 1.086148 1.845820 17 C 4.668285 2.633482 4.545979 3.010082 2.780716 18 H 5.601149 2.383040 4.678321 4.089683 3.815478 19 H 4.925630 3.718035 5.533511 2.780084 2.210103 16 17 18 19 16 H 0.000000 17 C 4.089819 0.000000 18 H 5.170983 1.085958 0.000000 19 H 3.815093 1.084856 1.845735 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 16 0 2.253445 -0.333796 -0.605225 2 8 0 3.302295 -0.550714 0.398157 3 8 0 2.142351 0.990714 -1.224406 4 6 0 -0.029361 0.606468 1.573864 5 6 0 -0.438207 -0.657285 1.298614 6 6 0 -1.453967 -0.941675 0.286132 7 6 0 -2.138955 0.236693 -0.332967 8 6 0 -1.585609 1.556519 -0.035708 9 6 0 -0.596947 1.738739 0.868880 10 1 0 0.740797 0.780335 2.320565 11 1 0 0.001991 -1.504990 1.818077 12 1 0 -2.025623 2.406647 -0.550697 13 1 0 -0.221882 2.734978 1.082982 14 6 0 -1.696629 -2.224630 -0.067694 15 1 0 -2.390161 -2.495508 -0.856633 16 1 0 -1.187052 -3.043754 0.431390 17 6 0 -3.243905 0.139068 -1.106665 18 1 0 -3.688843 1.024227 -1.551444 19 1 0 -3.740034 -0.804584 -1.307384 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5183720 0.5900411 0.5429414 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 649.7902372648 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= 5.05D-04 NBF= 185 NBsUse= 185 1.00D-06 EigRej= -1.00D+00 NBFU= 185 Initial guess from the checkpoint file: "H:\Trans_states_complab\tut_ex3_xyl_chel\extra_endo_reactants_B3LYPmin.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.002337 -0.000095 -0.000619 Ang= 0.28 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) = -858.197640923 A.U. after 9 cycles NFock= 9 Conv=0.90D-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 16 0.000014947 -0.000014364 0.000055719 2 8 0.000083643 0.000028298 -0.000016483 3 8 -0.000053513 -0.000014223 -0.000041631 4 6 -0.000102720 0.000082207 -0.000164983 5 6 -0.000016113 -0.000022332 0.000064316 6 6 0.000054276 -0.000052417 0.000008516 7 6 -0.000027401 0.000056824 -0.000000305 8 6 -0.000031368 -0.000037315 0.000008771 9 6 0.000106196 -0.000027742 0.000064907 10 1 0.000020153 -0.000034239 0.000025761 11 1 0.000009092 0.000002502 0.000005166 12 1 0.000011065 0.000006589 -0.000001214 13 1 -0.000017172 0.000007032 0.000007690 14 6 -0.000059407 0.000005247 -0.000012969 15 1 -0.000025143 -0.000000967 -0.000033488 16 1 0.000029498 0.000005209 0.000017684 17 6 -0.000015218 -0.000001061 0.000008634 18 1 0.000010033 0.000009027 -0.000006733 19 1 0.000009151 0.000001725 0.000010644 ------------------------------------------------------------------- Cartesian Forces: Max 0.000164983 RMS 0.000042846 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000054486 RMS 0.000019985 Search for a local minimum. Step number 41 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 DE= -6.01D-08 DEPred=-6.25D-08 R= 9.62D-01 Trust test= 9.62D-01 RLast= 2.13D-02 DXMaxT set to 1.22D+00 ITU= 0 0 0 0 1 1 0 0 0 0 0 0 0 0 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 0 Eigenvalues --- 0.00005 0.00032 0.00079 0.00223 0.00284 Eigenvalues --- 0.00484 0.01037 0.01316 0.01744 0.01794 Eigenvalues --- 0.01979 0.02216 0.02508 0.02690 0.02816 Eigenvalues --- 0.02843 0.02923 0.03583 0.06927 0.07942 Eigenvalues --- 0.10088 0.12620 0.14416 0.15730 0.15937 Eigenvalues --- 0.16000 0.16003 0.16023 0.16117 0.17700 Eigenvalues --- 0.19612 0.21329 0.27098 0.28562 0.33142 Eigenvalues --- 0.34732 0.34786 0.34833 0.34941 0.35554 Eigenvalues --- 0.35969 0.35994 0.36061 0.36629 0.39171 Eigenvalues --- 0.47958 0.53105 0.56434 0.56670 0.58720 Eigenvalues --- 0.82471 Eigenvalue 1 is 5.26D-05 Eigenvector: R5 D12 D2 D9 D7 1 -0.57065 -0.22414 -0.21977 -0.21768 -0.20878 D1 R4 D5 D18 A8 1 -0.19246 -0.19187 -0.18053 -0.16134 0.16091 En-DIIS/RFO-DIIS IScMMF= 0 using points: 41 40 39 38 37 RFO step: Lambda=-1.35734743D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.68160 -1.09499 0.61424 0.00000 -0.20084 Iteration 1 RMS(Cart)= 0.00676552 RMS(Int)= 0.00002551 Iteration 2 RMS(Cart)= 0.00002225 RMS(Int)= 0.00001146 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001146 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77340 -0.00005 0.00003 0.00006 0.00009 2.77350 R2 2.77092 0.00003 -0.00001 -0.00004 -0.00006 2.77086 R3 6.22283 0.00001 -0.00047 -0.00405 -0.00455 6.21829 R4 6.26017 0.00001 0.00146 0.00559 0.00706 6.26722 R5 7.29663 -0.00001 0.00595 0.01716 0.02310 7.31973 R6 7.02544 0.00000 -0.00210 -0.00280 -0.00488 7.02055 R7 7.27325 -0.00004 -0.00138 -0.00184 -0.00323 7.27002 R8 2.56334 -0.00003 0.00003 -0.00009 -0.00005 2.56329 R9 2.73925 0.00003 0.00002 0.00005 0.00007 2.73932 R10 2.05358 0.00000 0.00000 -0.00001 0.00000 2.05358 R11 2.76299 -0.00001 0.00001 -0.00011 -0.00010 2.76289 R12 2.05470 0.00000 0.00000 0.00001 0.00001 2.05471 R13 2.82894 -0.00005 -0.00001 0.00011 0.00010 2.82904 R14 2.55641 0.00000 -0.00001 0.00000 -0.00002 2.55639 R15 2.76217 0.00002 0.00000 0.00005 0.00005 2.76221 R16 2.55571 0.00000 0.00000 0.00000 -0.00001 2.55570 R17 2.55563 -0.00001 0.00002 -0.00007 -0.00004 2.55559 R18 2.05411 0.00000 0.00000 0.00001 0.00001 2.05412 R19 2.05190 0.00000 0.00000 0.00000 0.00000 2.05191 R20 2.04997 0.00000 0.00000 -0.00002 -0.00001 2.04996 R21 2.05252 0.00000 0.00000 -0.00001 -0.00001 2.05251 R22 2.05216 0.00000 0.00000 -0.00001 0.00000 2.05216 R23 2.05008 0.00000 0.00000 -0.00001 -0.00001 2.05007 A1 2.06730 0.00000 -0.00002 0.00006 0.00005 2.06735 A2 2.10029 -0.00001 -0.00168 -0.00522 -0.00691 2.09338 A3 1.53978 0.00005 0.00008 -0.00055 -0.00043 1.53935 A4 1.84349 0.00005 0.00046 0.00176 0.00222 1.84571 A5 1.73853 0.00005 0.00095 0.00471 0.00564 1.74416 A6 0.68656 -0.00001 -0.00049 -0.00142 -0.00191 0.68465 A7 1.74431 0.00003 0.00091 0.00119 0.00210 1.74642 A8 1.57987 0.00000 -0.00163 -0.00473 -0.00639 1.57349 A9 2.02665 0.00003 0.00142 0.00366 0.00507 2.03171 A10 1.19392 0.00001 -0.00159 -0.00374 -0.00530 1.18862 A11 2.10717 0.00001 -0.00007 0.00007 -0.00001 2.10717 A12 2.09682 0.00000 0.00005 -0.00002 0.00004 2.09685 A13 2.07911 -0.00002 0.00002 -0.00005 -0.00003 2.07909 A14 1.59255 -0.00001 -0.00105 -0.00132 -0.00238 1.59017 A15 2.11594 -0.00001 0.00201 0.00438 0.00637 2.12231 A16 1.30767 -0.00001 -0.00133 -0.00338 -0.00470 1.30297 A17 2.13072 -0.00001 0.00004 0.00005 0.00009 2.13081 A18 2.10295 0.00001 -0.00006 -0.00002 -0.00010 2.10285 A19 2.04930 0.00000 0.00003 -0.00003 0.00002 2.04932 A20 1.79256 0.00002 0.00081 -0.00024 0.00057 1.79314 A21 1.83502 -0.00003 0.00070 0.00366 0.00436 1.83938 A22 2.03886 0.00001 0.00000 0.00004 0.00004 2.03890 A23 2.08312 -0.00002 0.00007 -0.00018 -0.00010 2.08302 A24 2.16068 0.00001 -0.00006 0.00015 0.00008 2.16076 A25 2.04141 0.00002 -0.00003 0.00004 0.00000 2.04141 A26 2.15749 -0.00004 0.00000 0.00009 0.00009 2.15758 A27 2.08383 0.00002 0.00004 -0.00013 -0.00008 2.08375 A28 2.13465 -0.00002 0.00001 0.00005 0.00006 2.13472 A29 2.04496 0.00000 0.00000 -0.00002 -0.00001 2.04495 A30 2.10302 0.00002 -0.00001 -0.00003 -0.00004 2.10298 A31 2.10170 0.00000 0.00002 -0.00006 -0.00003 2.10167 A32 2.07776 -0.00002 0.00000 0.00002 0.00001 2.07778 A33 2.10370 0.00002 -0.00002 0.00004 0.00002 2.10372 A34 2.14327 -0.00001 -0.00001 0.00008 0.00007 2.14333 A35 2.10701 0.00002 -0.00001 -0.00002 -0.00002 2.10698 A36 2.03287 -0.00001 0.00002 -0.00006 -0.00004 2.03283 A37 2.10623 0.00002 -0.00001 -0.00003 -0.00004 2.10620 A38 2.14394 -0.00001 -0.00001 0.00009 0.00009 2.14403 A39 2.03292 -0.00001 0.00001 -0.00007 -0.00005 2.03287 D1 0.31762 0.00002 0.00150 0.00812 0.00961 0.32723 D2 -1.77186 0.00003 0.00171 0.00902 0.01073 -1.76113 D3 -1.55928 0.00000 -0.00011 -0.00086 -0.00098 -1.56027 D4 2.63442 0.00001 0.00011 0.00003 0.00013 2.63455 D5 -2.88300 0.00000 0.00109 0.00783 0.00890 -2.87410 D6 2.38979 0.00002 0.00004 0.00730 0.00730 2.39709 D7 -1.61273 0.00002 0.00077 0.00929 0.01004 -1.60270 D8 0.09966 -0.00002 0.00040 0.00670 0.00712 0.10678 D9 2.38032 -0.00001 0.00114 0.00869 0.00986 2.39018 D10 1.41135 0.00000 -0.00089 -0.00107 -0.00197 1.40938 D11 -2.59117 0.00000 -0.00016 0.00092 0.00077 -2.59040 D12 1.27547 0.00003 0.00151 0.00907 0.01061 1.28607 D13 0.00523 0.00004 -0.00038 -0.00038 -0.00077 0.00446 D14 3.12379 0.00003 -0.00017 -0.00027 -0.00044 3.12334 D15 -3.12254 0.00000 -0.00040 -0.00058 -0.00098 -3.12352 D16 -0.00398 -0.00002 -0.00019 -0.00047 -0.00066 -0.00463 D17 1.49807 -0.00001 0.00180 0.00492 0.00674 1.50481 D18 -1.65122 0.00000 0.00170 0.00501 0.00674 -1.64449 D19 1.80379 -0.00002 0.00166 0.00289 0.00453 1.80832 D20 -1.34550 -0.00001 0.00156 0.00298 0.00453 -1.34097 D21 0.04938 -0.00003 0.00041 -0.00013 0.00027 0.04965 D22 -3.09991 -0.00002 0.00031 -0.00003 0.00027 -3.09964 D23 -3.10590 0.00001 0.00043 0.00007 0.00049 -3.10542 D24 0.02799 0.00002 0.00032 0.00016 0.00048 0.02848 D25 -1.69191 -0.00002 -0.00079 -0.00108 -0.00188 -1.69379 D26 1.41615 -0.00003 -0.00049 -0.00064 -0.00115 1.41500 D27 -0.11537 -0.00002 0.00007 0.00116 0.00123 -0.11414 D28 2.99270 -0.00003 0.00036 0.00160 0.00196 2.99466 D29 3.04859 -0.00001 -0.00014 0.00105 0.00091 3.04950 D30 -0.12653 -0.00002 0.00016 0.00148 0.00164 -0.12489 D31 -0.87334 -0.00002 0.00152 0.00298 0.00450 -0.86884 D32 2.30121 0.00000 0.00132 0.00293 0.00425 2.30546 D33 0.16950 0.00000 0.00021 -0.00141 -0.00120 0.16830 D34 -2.93914 0.00001 0.00001 -0.00146 -0.00145 -2.94059 D35 -2.93693 0.00001 -0.00010 -0.00186 -0.00196 -2.93889 D36 0.23762 0.00002 -0.00030 -0.00191 -0.00221 0.23541 D37 -2.00834 0.00002 -0.00177 -0.00326 -0.00504 -2.01339 D38 1.12327 0.00001 -0.00176 -0.00324 -0.00502 1.11826 D39 -3.07042 0.00003 -0.00042 -0.00069 -0.00109 -3.07152 D40 0.06120 0.00003 -0.00041 -0.00067 -0.00107 0.06013 D41 0.03516 0.00002 -0.00010 -0.00022 -0.00031 0.03485 D42 -3.11640 0.00002 -0.00009 -0.00020 -0.00028 -3.11669 D43 -0.12540 0.00001 -0.00020 0.00098 0.00079 -0.12461 D44 3.05156 0.00001 -0.00023 0.00063 0.00040 3.05196 D45 2.98469 0.00000 -0.00001 0.00103 0.00103 2.98572 D46 -0.12154 0.00000 -0.00004 0.00068 0.00064 -0.12090 D47 -3.11624 0.00000 0.00007 -0.00042 -0.00035 -3.11659 D48 0.04043 0.00000 -0.00002 -0.00027 -0.00029 0.04014 D49 0.05907 0.00001 -0.00013 -0.00047 -0.00060 0.05847 D50 -3.06744 0.00002 -0.00022 -0.00033 -0.00055 -3.06799 D51 0.01536 0.00001 -0.00011 -0.00020 -0.00030 0.01505 D52 -3.11843 -0.00001 0.00000 -0.00030 -0.00030 -3.11873 D53 3.12044 0.00001 -0.00007 0.00016 0.00010 3.12054 D54 -0.01335 -0.00001 0.00004 0.00007 0.00010 -0.01324 Item Value Threshold Converged? Maximum Force 0.000054 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.041806 0.001800 NO RMS Displacement 0.006764 0.001200 NO Predicted change in Energy=-3.934319D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.173208 0.514666 -0.826891 2 8 0 -3.316830 0.923904 -0.003050 3 8 0 -2.123672 -0.866586 -1.316435 4 6 0 -0.317959 -0.431567 1.720770 5 6 0 0.253763 0.761128 1.419898 6 6 0 1.428380 0.863241 0.555338 7 6 0 2.069913 -0.421739 0.132889 8 6 0 1.347005 -1.655046 0.437734 9 6 0 0.225376 -1.667576 1.193160 10 1 0 -1.200753 -0.469395 2.353364 11 1 0 -0.167149 1.687122 1.804081 12 1 0 1.766475 -2.583061 0.057750 13 1 0 -0.276985 -2.603255 1.419316 14 6 0 1.850996 2.083516 0.152407 15 1 0 2.675614 2.221202 -0.538838 16 1 0 1.362012 2.985594 0.508578 17 6 0 3.278000 -0.492498 -0.470898 18 1 0 3.688503 -1.449710 -0.778359 19 1 0 3.892012 0.381080 -0.662611 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.467672 0.000000 3 O 1.466276 2.520806 0.000000 4 C 3.290575 3.715115 3.560120 0.000000 5 C 3.316472 3.847130 3.973558 1.356434 0.000000 6 C 3.873434 4.778336 4.371831 2.466670 1.462058 7 C 4.449955 5.553938 4.459213 2.867646 2.520707 8 C 4.324214 5.347582 3.967918 2.432116 2.828024 9 C 3.820470 4.549056 3.529544 1.449587 2.439431 10 H 3.468150 3.460021 3.804860 1.086706 2.121594 11 H 3.510120 3.710622 4.481855 2.125683 1.087303 12 H 5.089165 6.175960 4.468547 3.426284 3.915015 13 H 4.285153 4.868740 3.729692 2.192893 3.405990 14 C 4.428829 5.298612 5.163195 3.672843 2.430308 15 H 5.148428 6.154627 5.759535 4.593963 3.440033 16 H 4.515168 5.138471 5.506356 3.996086 2.647068 17 C 5.554888 6.761424 5.480231 4.211656 3.780568 18 H 6.182296 7.437058 5.866083 4.830528 4.638705 19 H 6.068914 7.259275 6.178398 4.905584 4.209291 6 7 8 9 10 6 C 0.000000 7 C 1.497065 0.000000 8 C 2.522344 1.461701 0.000000 9 C 2.873860 2.465481 1.352360 0.000000 10 H 3.452702 3.953483 3.400953 2.194437 0.000000 11 H 2.187201 3.499232 3.915310 3.432390 2.453694 12 H 3.498414 2.183811 1.086993 2.121851 4.306027 13 H 3.958702 3.452801 2.121309 1.085821 2.505824 14 C 1.352785 2.514877 3.783155 4.218590 4.546948 15 H 2.144032 2.793427 4.212386 4.911831 5.534470 16 H 2.123905 3.500312 4.641205 4.838655 4.680592 17 C 2.512426 1.352421 2.430200 3.669934 5.294923 18 H 3.498092 2.122954 2.646442 3.990940 5.888423 19 H 2.790226 2.144151 3.440003 4.591851 5.979603 11 12 13 14 15 11 H 0.000000 12 H 5.002303 0.000000 13 H 4.308996 2.455605 0.000000 14 C 2.637814 4.668302 5.300867 0.000000 15 H 3.722340 4.925789 5.985616 1.084791 0.000000 16 H 2.388030 5.601496 5.894997 1.086144 1.845786 17 C 4.668546 2.633369 4.546001 3.010099 2.780585 18 H 5.601318 2.382804 4.678198 4.089797 3.815614 19 H 4.926165 3.717924 5.533644 2.779980 2.209297 16 17 18 19 16 H 0.000000 17 C 4.089927 0.000000 18 H 5.171140 1.085956 0.000000 19 H 3.815243 1.084851 1.845699 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 16 0 2.259682 -0.329444 -0.607938 2 8 0 3.301542 -0.566321 0.398282 3 8 0 2.159766 1.004038 -1.209443 4 6 0 -0.027064 0.595389 1.569987 5 6 0 -0.439673 -0.665898 1.289236 6 6 0 -1.460489 -0.942485 0.279756 7 6 0 -2.144867 0.240810 -0.330691 8 6 0 -1.587531 1.557774 -0.028120 9 6 0 -0.594871 1.732825 0.873469 10 1 0 0.746135 0.763474 2.314864 11 1 0 0.000997 -1.517403 1.802048 12 1 0 -2.027578 2.411712 -0.536750 13 1 0 -0.216684 2.727028 1.091512 14 6 0 -1.708743 -2.223101 -0.078602 15 1 0 -2.407102 -2.488443 -0.865151 16 1 0 -1.199025 -3.045944 0.414173 17 6 0 -3.252429 0.149971 -1.101467 18 1 0 -3.696916 1.038649 -1.539629 19 1 0 -3.751205 -0.791421 -1.306171 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5218229 0.5880470 0.5403896 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 649.4421711736 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= 5.04D-04 NBF= 185 NBsUse= 185 1.00D-06 EigRej= -1.00D+00 NBFU= 185 Initial guess from the checkpoint file: "H:\Trans_states_complab\tut_ex3_xyl_chel\extra_endo_reactants_B3LYPmin.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 -0.003287 0.000207 0.000803 Ang= -0.39 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) = -858.197641663 A.U. after 11 cycles NFock= 11 Conv=0.89D-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 16 -0.000016449 0.000038557 0.000099833 2 8 0.000137924 0.000005636 -0.000054557 3 8 -0.000068933 -0.000043674 -0.000047932 4 6 -0.000114267 0.000062877 -0.000177265 5 6 -0.000041488 -0.000017105 0.000077601 6 6 0.000070105 -0.000058373 0.000004711 7 6 -0.000032340 0.000060696 0.000006739 8 6 -0.000034300 -0.000035203 -0.000001195 9 6 0.000122542 -0.000029443 0.000082389 10 1 0.000006629 -0.000029414 0.000015127 11 1 0.000025526 0.000001926 0.000016349 12 1 0.000014405 0.000009145 -0.000001082 13 1 -0.000015664 0.000010283 0.000011771 14 6 -0.000066553 0.000011164 -0.000022744 15 1 -0.000026912 0.000001549 -0.000041402 16 1 0.000033104 0.000004654 0.000022894 17 6 -0.000012297 -0.000004445 0.000009991 18 1 0.000009741 0.000008469 -0.000009933 19 1 0.000009226 0.000002703 0.000008706 ------------------------------------------------------------------- Cartesian Forces: Max 0.000177265 RMS 0.000051314 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000108832 RMS 0.000024487 Search for a local minimum. Step number 42 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 DE= -7.40D-07 DEPred=-3.93D-07 R= 1.88D+00 Trust test= 1.88D+00 RLast= 4.33D-02 DXMaxT set to 1.22D+00 ITU= 0 0 0 0 0 1 1 0 0 0 0 0 0 0 0 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 0 Eigenvalues --- -0.53526 0.00000 0.00047 0.00083 0.00166 Eigenvalues --- 0.00309 0.00409 0.00938 0.01280 0.01706 Eigenvalues --- 0.01844 0.01962 0.02174 0.02413 0.02675 Eigenvalues --- 0.02818 0.02841 0.02995 0.03409 0.07255 Eigenvalues --- 0.08885 0.10347 0.13478 0.15036 0.15730 Eigenvalues --- 0.15956 0.16001 0.16005 0.16044 0.16505 Eigenvalues --- 0.18535 0.20859 0.21233 0.27759 0.32342 Eigenvalues --- 0.34493 0.34733 0.34809 0.34904 0.35422 Eigenvalues --- 0.35869 0.35980 0.36051 0.36336 0.38755 Eigenvalues --- 0.39816 0.47918 0.53148 0.56458 0.56669 Eigenvalues --- 0.79440 Eigenvalue 2 is 8.22D-07 Eigenvector: R5 D2 D12 D7 D9 1 0.53930 0.24306 0.24147 0.22242 0.22047 D1 D5 R4 A2 D17 1 0.21652 0.19830 0.16151 -0.16124 0.15981 Use linear search instead of GDIIS. RFO step: Lambda=-5.35255062D-01 EMin=-5.35255002D-01 I= 1 Eig= -5.35D-01 Dot1= 1.06D-04 I= 1 Stepn= 6.00D-01 RXN= 6.00D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 1.06D-04. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 6.00D-01 in eigenvector direction(s). Step.Grad= 6.86D-05. Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.06127923 RMS(Int)= 0.01319116 Iteration 2 RMS(Cart)= 0.01160203 RMS(Int)= 0.00074576 Iteration 3 RMS(Cart)= 0.00008629 RMS(Int)= 0.00073658 Iteration 4 RMS(Cart)= 0.00000015 RMS(Int)= 0.00073658 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77350 -0.00011 0.00000 -0.34369 -0.34257 2.43093 R2 2.77086 0.00005 0.00000 0.14729 0.14729 2.91815 R3 6.21829 0.00001 0.00000 0.00623 0.00730 6.22558 R4 6.26722 0.00001 0.00000 -0.00043 0.00142 6.26865 R5 7.31973 -0.00001 0.00000 0.00649 0.00612 7.32585 R6 7.02055 0.00000 0.00000 -0.01962 -0.02105 6.99950 R7 7.27002 -0.00004 0.00000 -0.05155 -0.05246 7.21756 R8 2.56329 -0.00002 0.00000 0.04860 0.04804 2.61133 R9 2.73932 0.00002 0.00000 -0.01464 -0.01475 2.72457 R10 2.05358 0.00000 0.00000 0.03471 0.03471 2.08829 R11 2.76289 0.00000 0.00000 0.12144 0.12071 2.88360 R12 2.05471 0.00000 0.00000 -0.02172 -0.02172 2.03299 R13 2.82904 -0.00006 0.00000 -0.02656 -0.02644 2.80260 R14 2.55639 0.00001 0.00000 0.05609 0.05609 2.61248 R15 2.76221 0.00002 0.00000 -0.02120 -0.02076 2.74145 R16 2.55570 0.00000 0.00000 0.02671 0.02671 2.58241 R17 2.55559 -0.00001 0.00000 0.03530 0.03561 2.59120 R18 2.05412 0.00000 0.00000 -0.00627 -0.00627 2.04785 R19 2.05191 0.00000 0.00000 -0.02087 -0.02087 2.03104 R20 2.04996 0.00001 0.00000 0.02738 0.02738 2.07733 R21 2.05251 0.00000 0.00000 -0.00279 -0.00279 2.04973 R22 2.05216 0.00000 0.00000 0.00936 0.00936 2.06152 R23 2.05007 0.00001 0.00000 0.00736 0.00736 2.05743 A1 2.06735 -0.00001 0.00000 -0.10890 -0.11227 1.95508 A2 2.09338 0.00000 0.00000 0.07072 0.07308 2.16646 A3 1.53935 0.00006 0.00000 0.04017 0.03952 1.57887 A4 1.84571 0.00006 0.00000 0.07156 0.06991 1.91562 A5 1.74416 0.00006 0.00000 0.08816 0.08758 1.83174 A6 0.68465 -0.00001 0.00000 0.02124 0.02079 0.70544 A7 1.74642 0.00004 0.00000 0.05992 0.05969 1.80610 A8 1.57349 0.00000 0.00000 -0.06195 -0.06331 1.51017 A9 2.03171 0.00003 0.00000 0.02314 0.02288 2.05459 A10 1.18862 0.00002 0.00000 -0.01619 -0.01675 1.17187 A11 2.10717 0.00002 0.00000 -0.00503 -0.00573 2.10143 A12 2.09685 0.00000 0.00000 -0.05122 -0.05152 2.04533 A13 2.07909 -0.00001 0.00000 0.05627 0.05728 2.13637 A14 1.59017 -0.00001 0.00000 0.02682 0.02685 1.61702 A15 2.12231 -0.00002 0.00000 -0.07347 -0.07338 2.04893 A16 1.30297 0.00000 0.00000 0.07225 0.07153 1.37450 A17 2.13081 -0.00002 0.00000 -0.01096 -0.01193 2.11888 A18 2.10285 0.00002 0.00000 0.05695 0.05772 2.16056 A19 2.04932 0.00000 0.00000 -0.04625 -0.04610 2.00322 A20 1.79314 0.00002 0.00000 0.01769 0.01761 1.81075 A21 1.83938 -0.00004 0.00000 -0.06024 -0.05979 1.77959 A22 2.03890 0.00001 0.00000 -0.01505 -0.01550 2.02340 A23 2.08302 -0.00003 0.00000 -0.01649 -0.01668 2.06634 A24 2.16076 0.00001 0.00000 0.03064 0.03086 2.19162 A25 2.04141 0.00002 0.00000 0.00837 0.00801 2.04941 A26 2.15758 -0.00003 0.00000 0.02837 0.02852 2.18610 A27 2.08375 0.00001 0.00000 -0.03646 -0.03630 2.04745 A28 2.13472 -0.00002 0.00000 0.03078 0.03065 2.16537 A29 2.04495 -0.00001 0.00000 -0.04735 -0.04732 1.99763 A30 2.10298 0.00003 0.00000 0.01690 0.01695 2.11993 A31 2.10167 -0.00001 0.00000 -0.00560 -0.00649 2.09518 A32 2.07778 -0.00002 0.00000 -0.01649 -0.01634 2.06143 A33 2.10372 0.00003 0.00000 0.02234 0.02247 2.12618 A34 2.14333 0.00000 0.00000 0.03629 0.03629 2.17962 A35 2.10698 0.00001 0.00000 -0.03023 -0.03023 2.07675 A36 2.03283 -0.00001 0.00000 -0.00608 -0.00609 2.02674 A37 2.10620 0.00002 0.00000 -0.00091 -0.00126 2.10494 A38 2.14403 -0.00001 0.00000 0.00124 0.00088 2.14491 A39 2.03287 -0.00001 0.00000 0.00030 -0.00006 2.03281 D1 0.32723 0.00003 0.00000 0.11149 0.11099 0.43823 D2 -1.76113 0.00004 0.00000 0.06054 0.06103 -1.70010 D3 -1.56027 0.00000 0.00000 0.02833 0.02875 -1.53152 D4 2.63455 0.00001 0.00000 -0.02261 -0.02121 2.61334 D5 -2.87410 0.00000 0.00000 0.03327 0.03361 -2.84049 D6 2.39709 0.00002 0.00000 -0.00397 -0.00215 2.39494 D7 -1.60270 0.00003 0.00000 0.00937 0.01141 -1.59129 D8 0.10678 -0.00002 0.00000 0.01197 0.01009 0.11687 D9 2.39018 -0.00001 0.00000 0.02532 0.02365 2.41383 D10 1.40938 -0.00001 0.00000 -0.02641 -0.02712 1.38226 D11 -2.59040 0.00000 0.00000 -0.01307 -0.01356 -2.60396 D12 1.28607 0.00003 0.00000 -0.00457 -0.00486 1.28122 D13 0.00446 0.00005 0.00000 0.09591 0.09551 0.09997 D14 3.12334 0.00003 0.00000 0.08152 0.08149 -3.07835 D15 -3.12352 0.00000 0.00000 0.09344 0.09263 -3.03089 D16 -0.00463 -0.00001 0.00000 0.07905 0.07860 0.07397 D17 1.50481 -0.00001 0.00000 -0.04877 -0.04916 1.45564 D18 -1.64449 0.00000 0.00000 -0.01162 -0.01210 -1.65658 D19 1.80832 -0.00003 0.00000 -0.08661 -0.08693 1.72139 D20 -1.34097 -0.00001 0.00000 -0.04946 -0.04986 -1.39084 D21 0.04965 -0.00004 0.00000 -0.07490 -0.07504 -0.02539 D22 -3.09964 -0.00003 0.00000 -0.03774 -0.03797 -3.13761 D23 -3.10542 0.00000 0.00000 -0.07328 -0.07286 3.10491 D24 0.02848 0.00002 0.00000 -0.03612 -0.03580 -0.00732 D25 -1.69379 -0.00002 0.00000 -0.01353 -0.01391 -1.70770 D26 1.41500 -0.00004 0.00000 -0.04240 -0.04218 1.37283 D27 -0.11414 -0.00003 0.00000 -0.05397 -0.05364 -0.16778 D28 2.99466 -0.00004 0.00000 -0.08284 -0.08191 2.91274 D29 3.04950 -0.00001 0.00000 -0.04126 -0.04207 3.00743 D30 -0.12489 -0.00002 0.00000 -0.07013 -0.07034 -0.19523 D31 -0.86884 -0.00002 0.00000 -0.02363 -0.02290 -0.89174 D32 2.30546 -0.00001 0.00000 -0.03283 -0.03236 2.27311 D33 0.16830 0.00000 0.00000 -0.00807 -0.00793 0.16037 D34 -2.94059 0.00001 0.00000 -0.01726 -0.01738 -2.95797 D35 -2.93889 0.00001 0.00000 0.02325 0.02372 -2.91517 D36 0.23541 0.00002 0.00000 0.01405 0.01427 0.24968 D37 -2.01339 0.00002 0.00000 0.03199 0.03243 -1.98096 D38 1.11826 0.00002 0.00000 0.02892 0.02937 1.14762 D39 -3.07152 0.00004 0.00000 0.05435 0.05428 -3.01723 D40 0.06013 0.00003 0.00000 0.05129 0.05122 0.11135 D41 0.03485 0.00002 0.00000 0.02235 0.02198 0.05683 D42 -3.11669 0.00002 0.00000 0.01929 0.01891 -3.09778 D43 -0.12461 0.00002 0.00000 0.02462 0.02514 -0.09947 D44 3.05196 0.00001 0.00000 0.01369 0.01406 3.06602 D45 2.98572 0.00000 0.00000 0.03464 0.03503 3.02075 D46 -0.12090 0.00000 0.00000 0.02371 0.02395 -0.09695 D47 -3.11659 0.00000 0.00000 0.03397 0.03397 -3.08262 D48 0.04014 0.00000 0.00000 -0.01732 -0.01732 0.02282 D49 0.05847 0.00001 0.00000 0.02374 0.02374 0.08220 D50 -3.06799 0.00002 0.00000 -0.02756 -0.02755 -3.09554 D51 0.01505 0.00001 0.00000 0.01085 0.01096 0.02601 D52 -3.11873 -0.00001 0.00000 -0.02668 -0.02734 3.13712 D53 3.12054 0.00001 0.00000 0.02090 0.02156 -3.14109 D54 -0.01324 -0.00001 0.00000 -0.01664 -0.01673 -0.02998 Item Value Threshold Converged? Maximum Force 0.000109 0.000450 YES RMS Force 0.000024 0.000300 YES Maximum Displacement 0.277693 0.001800 NO RMS Displacement 0.066587 0.001200 NO Predicted change in Energy=-9.649683D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.159228 0.587258 -0.800008 2 8 0 -3.208245 0.936507 -0.142445 3 8 0 -2.270621 -0.853223 -1.345181 4 6 0 -0.349060 -0.483865 1.735597 5 6 0 0.242134 0.739428 1.483472 6 6 0 1.457367 0.861748 0.568741 7 6 0 2.088707 -0.414815 0.154854 8 6 0 1.387486 -1.642819 0.478685 9 6 0 0.245129 -1.698421 1.235075 10 1 0 -1.287134 -0.480508 2.319719 11 1 0 -0.122042 1.672315 1.876495 12 1 0 1.853115 -2.541069 0.090502 13 1 0 -0.247658 -2.629134 1.449740 14 6 0 1.831944 2.120902 0.138123 15 1 0 2.615031 2.323626 -0.606249 16 1 0 1.321323 2.988244 0.542462 17 6 0 3.290942 -0.529274 -0.484675 18 1 0 3.659585 -1.505168 -0.803761 19 1 0 3.912718 0.329287 -0.732945 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.286390 0.000000 3 O 1.544218 2.351350 0.000000 4 C 3.294436 3.703976 3.649660 0.000000 5 C 3.317224 3.819367 4.105089 1.381855 0.000000 6 C 3.876671 4.720096 4.527926 2.536810 1.525937 7 C 4.467759 5.474684 4.630988 2.906239 2.550948 8 C 4.380352 5.306550 4.163135 2.436923 2.827814 9 C 3.891892 4.556994 3.701497 1.441780 2.450473 10 H 3.410772 3.429409 3.812828 1.105076 2.127490 11 H 3.534281 3.760609 4.623195 2.172671 1.075811 12 H 5.165107 6.145336 4.681368 3.433366 3.911175 13 H 4.365850 4.900401 3.880441 2.166605 3.404152 14 C 4.377398 5.185076 5.279834 3.754133 2.499186 15 H 5.083903 6.004145 5.874350 4.706600 3.536560 16 H 4.436349 5.019533 5.587676 4.033520 2.665956 17 C 5.572291 6.671212 5.637055 4.263952 3.844274 18 H 6.183596 7.318894 5.990452 4.853930 4.684936 19 H 6.077794 7.171159 6.325096 4.991760 4.307425 6 7 8 9 10 6 C 0.000000 7 C 1.483074 0.000000 8 C 2.507160 1.450713 0.000000 9 C 2.909981 2.492649 1.371203 0.000000 10 H 3.521343 4.010892 3.448763 2.237766 0.000000 11 H 2.204942 3.493934 3.901623 3.450811 2.487676 12 H 3.458973 2.140233 1.083674 2.146095 4.367663 13 H 3.983658 3.469660 2.142303 1.074778 2.540466 14 C 1.382465 2.548739 3.805144 4.278845 4.610352 15 H 2.204059 2.890564 4.291461 5.018344 5.625953 16 H 2.131005 3.509976 4.631974 4.858264 4.689875 17 C 2.531132 1.366553 2.406489 3.688011 5.368965 18 H 3.512239 2.139035 2.612671 3.981546 5.939368 19 H 2.829603 2.160762 3.425499 4.629893 6.083830 11 12 13 14 15 11 H 0.000000 12 H 4.984337 0.000000 13 H 4.324392 2.503704 0.000000 14 C 2.653532 4.662262 5.348638 0.000000 15 H 3.752306 4.973050 6.078809 1.099278 0.000000 16 H 2.365294 5.573183 5.902524 1.084668 1.853358 17 C 4.697934 2.538797 4.546764 3.088687 2.934395 18 H 5.619687 2.266303 4.648453 4.168429 3.973634 19 H 4.989208 3.627529 5.552036 2.880671 2.382736 16 17 18 19 16 H 0.000000 17 C 4.160209 0.000000 18 H 5.241234 1.090909 0.000000 19 H 3.925818 1.088747 1.853191 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 16 0 2.263226 -0.389818 -0.527258 2 8 0 3.221408 -0.533564 0.318925 3 8 0 2.316281 0.981950 -1.234398 4 6 0 -0.032561 0.739039 1.548398 5 6 0 -0.449106 -0.566984 1.374279 6 6 0 -1.481364 -0.937564 0.313336 7 6 0 -2.162225 0.198556 -0.353873 8 6 0 -1.649778 1.530587 -0.093753 9 6 0 -0.656672 1.808570 0.809942 10 1 0 0.793878 0.914749 2.260660 11 1 0 -0.061644 -1.398546 1.936192 12 1 0 -2.134134 2.316389 -0.661435 13 1 0 -0.301257 2.809983 0.971189 14 6 0 -1.652718 -2.273373 0.001148 15 1 0 -2.280322 -2.652044 -0.818079 16 1 0 -1.129922 -3.021460 0.587285 17 6 0 -3.250147 0.094451 -1.174272 18 1 0 -3.658308 0.976330 -1.670032 19 1 0 -3.733981 -0.855088 -1.397093 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4901284 0.5836028 0.5338913 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 649.7518506302 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= 5.65D-04 NBF= 185 NBsUse= 185 1.00D-06 EigRej= -1.00D+00 NBFU= 185 Initial guess from the checkpoint file: "H:\Trans_states_complab\tut_ex3_xyl_chel\extra_endo_reactants_B3LYPmin.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999656 0.025593 0.005290 -0.002310 Ang= 3.01 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) = -858.127954330 A.U. after 16 cycles NFock= 16 Conv=0.88D-08 -V/T= 2.0063 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 16 0.285696450 -0.186962715 -0.218757026 2 8 -0.306374043 0.124467049 0.202342333 3 8 0.020923268 0.062489590 0.015863008 4 6 0.003083889 0.033960474 0.003809642 5 6 0.023255709 -0.021092708 -0.021574338 6 6 -0.016068421 0.022364534 0.010408028 7 6 0.011103142 -0.001049602 -0.006758759 8 6 -0.015503268 -0.005878534 0.010316068 9 6 0.013032565 0.007300153 -0.013573922 10 1 0.011250422 -0.005839225 -0.004017082 11 1 -0.007580600 0.004101858 0.003163755 12 1 -0.002507034 -0.004743226 0.001708142 13 1 -0.000937440 -0.008104419 0.000178193 14 6 -0.003519971 -0.024385487 0.005650459 15 1 -0.005644680 -0.005332348 0.007114156 16 1 -0.000541888 0.001565903 -0.000757754 17 6 -0.007332387 0.005486332 0.001231508 18 1 -0.000946723 0.003148870 0.002183255 19 1 -0.001388990 -0.001496500 0.001470335 ------------------------------------------------------------------- Cartesian Forces: Max 0.306374043 RMS 0.075509953 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.345254479 RMS 0.035131021 Search for a local minimum. Step number 43 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 43 42 ITU= 0 0 0 0 0 0 1 1 0 0 0 0 0 0 0 0 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.99894. Iteration 1 RMS(Cart)= 0.06169909 RMS(Int)= 0.01259425 Iteration 2 RMS(Cart)= 0.01034361 RMS(Int)= 0.00011424 Iteration 3 RMS(Cart)= 0.00008532 RMS(Int)= 0.00000078 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000078 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.43093 0.34525 0.34221 0.00000 0.34221 2.77314 R2 2.91815 -0.06540 -0.14713 0.00000 -0.14713 2.77102 R3 6.22558 -0.00749 -0.00729 0.00000 -0.00729 6.21829 R4 6.26865 -0.00486 -0.00142 0.00000 -0.00142 6.26722 R5 7.32585 -0.03318 -0.00611 0.00000 -0.00611 7.31974 R6 6.99950 0.01285 0.02103 0.00000 0.02103 7.02053 R7 7.21756 0.03190 0.05241 0.00000 0.05241 7.26997 R8 2.61133 -0.01314 -0.04799 0.00000 -0.04799 2.56334 R9 2.72457 0.00583 0.01474 0.00000 0.01474 2.73931 R10 2.08829 -0.01169 -0.03468 0.00000 -0.03468 2.05361 R11 2.88360 -0.00848 -0.12059 0.00000 -0.12059 2.76302 R12 2.03299 0.00728 0.02169 0.00000 0.02169 2.05468 R13 2.80260 -0.00247 0.02641 0.00000 0.02641 2.82901 R14 2.61248 -0.03201 -0.05603 0.00000 -0.05603 2.55645 R15 2.74145 0.00509 0.02074 0.00000 0.02074 2.76219 R16 2.58241 -0.01139 -0.02668 0.00000 -0.02668 2.55573 R17 2.59120 -0.01897 -0.03557 0.00000 -0.03557 2.55563 R18 2.04785 0.00224 0.00627 0.00000 0.00627 2.05411 R19 2.03104 0.00748 0.02085 0.00000 0.02085 2.05188 R20 2.07733 -0.00982 -0.02735 0.00000 -0.02735 2.04999 R21 2.04973 0.00123 0.00279 0.00000 0.00279 2.05251 R22 2.06152 -0.00378 -0.00935 0.00000 -0.00935 2.05217 R23 2.05743 -0.00231 -0.00735 0.00000 -0.00735 2.05008 A1 1.95508 0.03845 0.11215 0.00000 0.11215 2.06724 A2 2.16646 -0.06933 -0.07301 0.00000 -0.07301 2.09345 A3 1.57887 0.00302 -0.03947 0.00000 -0.03947 1.53939 A4 1.91562 -0.00096 -0.06984 0.00000 -0.06983 1.84579 A5 1.83174 -0.00351 -0.08748 0.00000 -0.08748 1.74426 A6 0.70544 0.00064 -0.02077 0.00000 -0.02077 0.68467 A7 1.80610 -0.01772 -0.05962 0.00000 -0.05962 1.74648 A8 1.51017 0.02001 0.06325 0.00000 0.06325 1.57342 A9 2.05459 0.02680 -0.02285 0.00000 -0.02285 2.03174 A10 1.17187 -0.02987 0.01673 0.00000 0.01673 1.18861 A11 2.10143 -0.00496 0.00573 0.00000 0.00573 2.10716 A12 2.04533 0.01051 0.05147 0.00000 0.05147 2.09680 A13 2.13637 -0.00553 -0.05722 0.00000 -0.05722 2.07915 A14 1.61702 0.01551 -0.02682 0.00000 -0.02682 1.59020 A15 2.04893 0.03940 0.07331 0.00000 0.07331 2.12223 A16 1.37450 -0.02389 -0.07146 0.00000 -0.07146 1.30305 A17 2.11888 0.00283 0.01192 0.00000 0.01192 2.13080 A18 2.16056 -0.00415 -0.05765 0.00000 -0.05766 2.10291 A19 2.00322 0.00154 0.04605 0.00000 0.04605 2.04927 A20 1.81075 -0.01146 -0.01760 0.00000 -0.01760 1.79315 A21 1.77959 0.00519 0.05972 0.00000 0.05972 1.83932 A22 2.02340 0.00183 0.01548 0.00000 0.01548 2.03888 A23 2.06634 -0.00135 0.01666 0.00000 0.01666 2.08300 A24 2.19162 -0.00042 -0.03083 0.00000 -0.03083 2.16079 A25 2.04941 -0.00217 -0.00800 0.00000 -0.00800 2.04142 A26 2.18610 -0.00721 -0.02849 0.00000 -0.02849 2.15761 A27 2.04745 0.00936 0.03626 0.00000 0.03626 2.08371 A28 2.16537 -0.00440 -0.03062 0.00000 -0.03062 2.13475 A29 1.99763 0.00739 0.04727 0.00000 0.04727 2.04490 A30 2.11993 -0.00311 -0.01693 0.00000 -0.01693 2.10300 A31 2.09518 0.00734 0.00648 0.00000 0.00648 2.10166 A32 2.06143 -0.00053 0.01632 0.00000 0.01632 2.07776 A33 2.12618 -0.00670 -0.02244 0.00000 -0.02244 2.10374 A34 2.17962 -0.00576 -0.03625 0.00000 -0.03625 2.14337 A35 2.07675 0.00396 0.03020 0.00000 0.03020 2.10695 A36 2.02674 0.00180 0.00608 0.00000 0.00608 2.03282 A37 2.10494 0.00014 0.00126 0.00000 0.00126 2.10620 A38 2.14491 -0.00070 -0.00088 0.00000 -0.00088 2.14403 A39 2.03281 0.00061 0.00006 0.00000 0.00006 2.03287 D1 0.43823 -0.00674 -0.11087 0.00000 -0.11087 0.32735 D2 -1.70010 -0.00452 -0.06097 0.00000 -0.06097 -1.76106 D3 -1.53152 0.00308 -0.02872 0.00000 -0.02872 -1.56024 D4 2.61334 0.00531 0.02119 0.00000 0.02119 2.63453 D5 -2.84049 -0.00251 -0.03358 0.00000 -0.03358 -2.87407 D6 2.39494 -0.00624 0.00215 0.00000 0.00215 2.39708 D7 -1.59129 -0.00978 -0.01140 0.00000 -0.01140 -1.60269 D8 0.11687 0.00358 -0.01008 0.00000 -0.01008 0.10679 D9 2.41383 0.00004 -0.02362 0.00000 -0.02362 2.39021 D10 1.38226 0.01367 0.02709 0.00000 0.02709 1.40935 D11 -2.60396 0.01013 0.01355 0.00000 0.01355 -2.59042 D12 1.28122 0.01844 0.00485 0.00000 0.00485 1.28607 D13 0.09997 -0.00656 -0.09541 0.00000 -0.09541 0.00456 D14 -3.07835 0.00129 -0.08140 0.00000 -0.08140 3.12343 D15 -3.03089 -0.00880 -0.09253 0.00000 -0.09253 -3.12342 D16 0.07397 -0.00095 -0.07852 0.00000 -0.07852 -0.00455 D17 1.45564 -0.00745 0.04911 0.00000 0.04911 1.50475 D18 -1.65658 -0.01132 0.01208 0.00000 0.01208 -1.64450 D19 1.72139 0.02886 0.08684 0.00000 0.08684 1.80823 D20 -1.39084 0.02498 0.04981 0.00000 0.04981 -1.34103 D21 -0.02539 0.00127 0.07496 0.00000 0.07496 0.04957 D22 -3.13761 -0.00261 0.03793 0.00000 0.03793 -3.09968 D23 3.10491 0.00373 0.07279 0.00000 0.07279 -3.10549 D24 -0.00732 -0.00015 0.03576 0.00000 0.03576 0.02844 D25 -1.70770 -0.01141 0.01389 0.00000 0.01389 -1.69380 D26 1.37283 -0.01036 0.04213 0.00000 0.04213 1.41496 D27 -0.16778 0.00579 0.05359 0.00000 0.05359 -0.11419 D28 2.91274 0.00685 0.08183 0.00000 0.08183 2.99457 D29 3.00743 -0.00128 0.04202 0.00000 0.04202 3.04946 D30 -0.19523 -0.00023 0.07026 0.00000 0.07026 -0.12497 D31 -0.89174 -0.00545 0.02288 0.00000 0.02288 -0.86887 D32 2.27311 -0.00448 0.03232 0.00000 0.03232 2.30543 D33 0.16037 -0.00075 0.00792 0.00000 0.00792 0.16829 D34 -2.95797 0.00021 0.01736 0.00000 0.01736 -2.94061 D35 -2.91517 -0.00186 -0.02370 0.00000 -0.02370 -2.93887 D36 0.24968 -0.00089 -0.01425 0.00000 -0.01425 0.23543 D37 -1.98096 0.00727 -0.03240 0.00000 -0.03240 -2.01336 D38 1.14762 0.00737 -0.02934 0.00000 -0.02934 1.11829 D39 -3.01723 -0.00518 -0.05423 0.00000 -0.05423 -3.07146 D40 0.11135 -0.00507 -0.05116 0.00000 -0.05116 0.06018 D41 0.05683 -0.00394 -0.02196 0.00000 -0.02196 0.03487 D42 -3.09778 -0.00383 -0.01889 0.00000 -0.01889 -3.11667 D43 -0.09947 -0.00436 -0.02511 0.00000 -0.02511 -0.12458 D44 3.06602 0.00152 -0.01404 0.00000 -0.01404 3.05197 D45 3.02075 -0.00546 -0.03499 0.00000 -0.03499 2.98576 D46 -0.09695 0.00041 -0.02392 0.00000 -0.02392 -0.12087 D47 -3.08262 -0.00154 -0.03393 0.00000 -0.03393 -3.11655 D48 0.02282 0.00011 0.01730 0.00000 0.01730 0.04012 D49 0.08220 -0.00044 -0.02371 0.00000 -0.02371 0.05849 D50 -3.09554 0.00121 0.02752 0.00000 0.02752 -3.06802 D51 0.02601 0.00457 -0.01094 0.00000 -0.01094 0.01506 D52 3.13712 0.00872 0.02731 0.00000 0.02731 -3.11875 D53 -3.14109 -0.00157 -0.02154 0.00000 -0.02154 3.12056 D54 -0.02998 0.00258 0.01672 0.00000 0.01672 -0.01326 Item Value Threshold Converged? Maximum Force 0.345254 0.000450 NO RMS Force 0.035131 0.000300 NO Maximum Displacement 0.277640 0.001800 NO RMS Displacement 0.066517 0.001200 NO Predicted change in Energy=-1.109776D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.173128 0.514685 -0.827050 2 8 0 -3.316716 0.923839 -0.003462 3 8 0 -2.123700 -0.866641 -1.316642 4 6 0 -0.318071 -0.431636 1.720723 5 6 0 0.253670 0.761102 1.419931 6 6 0 1.428383 0.863253 0.555392 7 6 0 2.069955 -0.421709 0.132998 8 6 0 1.347075 -1.655022 0.437823 9 6 0 0.225376 -1.667615 1.193180 10 1 0 -1.200964 -0.469434 2.353213 11 1 0 -0.167223 1.687099 1.804092 12 1 0 1.766635 -2.583001 0.057860 13 1 0 -0.276972 -2.603297 1.419296 14 6 0 1.850954 2.083575 0.152451 15 1 0 2.675573 2.221342 -0.538801 16 1 0 1.361904 2.985610 0.508637 17 6 0 3.278076 -0.492493 -0.470752 18 1 0 3.688573 -1.449720 -0.778197 19 1 0 3.892094 0.381080 -0.662490 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.467480 0.000000 3 O 1.466358 2.520625 0.000000 4 C 3.290578 3.715104 3.560212 0.000000 5 C 3.316472 3.847101 3.973696 1.356461 0.000000 6 C 3.873438 4.778279 4.371994 2.466745 1.462126 7 C 4.449975 5.553859 4.459390 2.867688 2.520740 8 C 4.324275 5.347541 3.968118 2.432122 2.828025 9 C 3.820547 4.549066 3.529719 1.449579 2.439443 10 H 3.468092 3.459990 3.804871 1.086726 2.121602 11 H 3.510145 3.710677 4.482005 2.125734 1.087291 12 H 5.089249 6.175932 4.468763 3.426292 3.915013 13 H 4.285241 4.868775 3.729843 2.192865 3.405989 14 C 4.428777 5.298500 5.163320 3.672932 2.430382 15 H 5.148365 6.154480 5.759661 4.594087 3.440137 16 H 4.515084 5.138349 5.506443 3.996128 2.647088 17 C 5.554906 6.761334 5.480392 4.211714 3.780637 18 H 6.182298 7.436939 5.866209 4.830558 4.638756 19 H 6.068924 7.259190 6.178551 4.905680 4.209397 6 7 8 9 10 6 C 0.000000 7 C 1.497050 0.000000 8 C 2.522328 1.461689 0.000000 9 C 2.873898 2.465510 1.352380 0.000000 10 H 3.452779 3.953548 3.401005 2.194483 0.000000 11 H 2.187221 3.499228 3.915299 3.432412 2.453730 12 H 3.498373 2.183765 1.086990 2.121877 4.306094 13 H 3.958729 3.452819 2.121331 1.085810 2.505859 14 C 1.352817 2.514913 3.783178 4.218654 4.547022 15 H 2.144096 2.793530 4.212470 4.911946 5.534578 16 H 2.123913 3.500323 4.641196 4.838677 4.680607 17 C 2.512446 1.352435 2.430175 3.669954 5.295008 18 H 3.498108 2.122971 2.646406 3.990932 5.888485 19 H 2.790268 2.144169 3.439988 4.591893 5.979722 11 12 13 14 15 11 H 0.000000 12 H 5.002288 0.000000 13 H 4.309015 2.455656 0.000000 14 C 2.637830 4.668296 5.300918 0.000000 15 H 3.722372 4.925839 5.985717 1.084806 0.000000 16 H 2.388004 5.601467 5.895006 1.086142 1.845794 17 C 4.668579 2.633270 4.546003 3.010181 2.780745 18 H 5.601340 2.382680 4.678169 4.089880 3.815780 19 H 4.926233 3.717830 5.533665 2.780085 2.209477 16 17 18 19 16 H 0.000000 17 C 4.090003 0.000000 18 H 5.171216 1.085962 0.000000 19 H 3.815360 1.084855 1.845707 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 16 0 2.259687 -0.329516 -0.607854 2 8 0 3.301463 -0.566279 0.398199 3 8 0 2.159926 1.004015 -1.209475 4 6 0 -0.027068 0.595545 1.569971 5 6 0 -0.439682 -0.665795 1.289332 6 6 0 -1.460512 -0.942478 0.279795 7 6 0 -2.144885 0.240766 -0.330718 8 6 0 -1.587596 1.557748 -0.028194 9 6 0 -0.594935 1.732909 0.873402 10 1 0 0.746188 0.763644 2.314814 11 1 0 0.000932 -1.517280 1.802200 12 1 0 -2.027692 2.411616 -0.536892 13 1 0 -0.216772 2.727123 1.091381 14 6 0 -1.708687 -2.223157 -0.078515 15 1 0 -2.406978 -2.488620 -0.865106 16 1 0 -1.198952 -3.045924 0.414364 17 6 0 -3.252427 0.149913 -1.101547 18 1 0 -3.696876 1.038584 -1.539774 19 1 0 -3.751190 -0.791488 -1.306267 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5217887 0.5880423 0.5403828 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 649.4412337243 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= 5.04D-04 NBF= 185 NBsUse= 185 1.00D-06 EigRej= -1.00D+00 NBFU= 185 Lowest energy guess from the checkpoint file: "H:\Trans_states_complab\tut_ex3_xyl_chel\extra_endo_reactants_B3LYPmin.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000028 0.000005 -0.000002 Ang= 0.00 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999657 -0.025565 -0.005284 0.002307 Ang= -3.00 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -858.197641716 A.U. after 7 cycles NFock= 7 Conv=0.75D-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 16 0.000139400 -0.000129311 -0.000051424 2 8 -0.000029117 0.000083134 0.000072599 3 8 -0.000057559 0.000046710 -0.000024357 4 6 -0.000109745 0.000100375 -0.000173967 5 6 -0.000011596 -0.000040586 0.000052488 6 6 0.000049591 -0.000033323 0.000019174 7 6 -0.000020026 0.000060058 -0.000000174 8 6 -0.000051564 -0.000040592 0.000010415 9 6 0.000136642 -0.000022312 0.000067400 10 1 0.000019087 -0.000035102 0.000009622 11 1 0.000017286 0.000005433 0.000019428 12 1 0.000011714 0.000004372 0.000000693 13 1 -0.000016519 0.000002018 0.000011920 14 6 -0.000071864 -0.000017391 -0.000016068 15 1 -0.000033708 -0.000003983 -0.000033863 16 1 0.000032633 0.000006342 0.000021956 17 6 -0.000020804 0.000001243 0.000011559 18 1 0.000008492 0.000011697 -0.000007595 19 1 0.000007656 0.000001220 0.000010193 ------------------------------------------------------------------- Cartesian Forces: Max 0.000173967 RMS 0.000053719 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000091940 RMS 0.000024483 Search for a local minimum. Step number 44 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 43 44 ITU= 0 0 0 0 0 0 0 1 1 0 0 0 0 0 0 0 0 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00000 0.00042 0.00087 0.00141 0.00279 Eigenvalues --- 0.00399 0.00781 0.01236 0.01697 0.01762 Eigenvalues --- 0.01954 0.02160 0.02361 0.02668 0.02817 Eigenvalues --- 0.02841 0.02952 0.03297 0.05726 0.08067 Eigenvalues --- 0.09946 0.12693 0.14002 0.15667 0.15881 Eigenvalues --- 0.16001 0.16005 0.16018 0.16095 0.17334 Eigenvalues --- 0.18506 0.21175 0.26938 0.28126 0.33280 Eigenvalues --- 0.34730 0.34771 0.34865 0.34941 0.35455 Eigenvalues --- 0.35957 0.36000 0.36049 0.36525 0.39182 Eigenvalues --- 0.47873 0.53231 0.56517 0.57164 0.79162 Eigenvalues --- 1.04412 RFO step: Lambda=-2.03601205D-05 EMin= 5.97713461D-08 Quartic linear search produced a step of -0.05231. Iteration 1 RMS(Cart)= 0.11555458 RMS(Int)= 0.02119726 Iteration 2 RMS(Cart)= 0.02866678 RMS(Int)= 0.00255812 Iteration 3 RMS(Cart)= 0.00025529 RMS(Int)= 0.00253993 Iteration 4 RMS(Cart)= 0.00000070 RMS(Int)= 0.00253993 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77314 0.00009 0.00002 0.00049 0.00193 2.77506 R2 2.77102 -0.00004 -0.00001 -0.00060 -0.00061 2.77041 R3 6.21829 0.00000 0.00000 -0.09155 -0.09509 6.12320 R4 6.26722 0.00001 0.00000 0.13187 0.13382 6.40105 R5 7.31974 -0.00003 0.00000 0.46116 0.45864 7.77838 R6 7.02053 0.00000 0.00000 -0.09071 -0.08734 6.93319 R7 7.26997 -0.00003 0.00000 -0.08003 -0.08135 7.18862 R8 2.56334 -0.00004 0.00000 -0.00089 0.00114 2.56448 R9 2.73931 0.00003 0.00000 0.00162 0.00274 2.74205 R10 2.05361 -0.00001 0.00000 0.00006 0.00006 2.05367 R11 2.76302 -0.00002 -0.00001 -0.00162 0.00028 2.76329 R12 2.05468 0.00000 0.00000 0.00006 0.00007 2.05475 R13 2.82901 -0.00006 0.00000 0.00165 0.00059 2.82960 R14 2.55645 -0.00003 0.00000 -0.00001 -0.00001 2.55645 R15 2.76219 0.00002 0.00000 0.00103 0.00061 2.76280 R16 2.55573 -0.00001 0.00000 -0.00009 -0.00010 2.55564 R17 2.55563 -0.00003 0.00000 -0.00066 -0.00001 2.55562 R18 2.05411 0.00000 0.00000 0.00019 0.00019 2.05431 R19 2.05188 0.00001 0.00000 -0.00002 -0.00002 2.05187 R20 2.04999 0.00000 0.00000 -0.00013 -0.00013 2.04985 R21 2.05251 0.00000 0.00000 -0.00018 -0.00018 2.05233 R22 2.05217 -0.00001 0.00000 -0.00003 -0.00003 2.05214 R23 2.05008 0.00000 0.00000 -0.00013 -0.00013 2.04995 A1 2.06724 0.00001 0.00001 0.00103 0.00144 2.06867 A2 2.09345 -0.00004 0.00000 -0.14308 -0.14441 1.94905 A3 1.53939 0.00006 0.00000 -0.00505 0.00387 1.54327 A4 1.84579 0.00006 0.00000 0.05157 0.05246 1.89825 A5 1.74426 0.00006 0.00000 0.12358 0.11902 1.86327 A6 0.68467 -0.00001 0.00000 -0.03841 -0.04165 0.64302 A7 1.74648 0.00003 0.00000 0.04820 0.05007 1.79655 A8 1.57342 0.00001 0.00000 -0.12807 -0.13339 1.44003 A9 2.03174 0.00005 0.00000 0.11078 0.10729 2.13903 A10 1.18861 0.00000 0.00000 -0.10314 -0.09549 1.09311 A11 2.10716 0.00001 0.00000 0.00000 -0.00316 2.10400 A12 2.09680 0.00001 0.00000 0.00104 0.00335 2.10015 A13 2.07915 -0.00002 0.00000 -0.00096 -0.00013 2.07902 A14 1.59020 0.00000 0.00000 -0.05668 -0.05718 1.53302 A15 2.12223 0.00000 0.00000 0.12910 0.12384 2.24608 A16 1.30305 -0.00002 0.00000 -0.10647 -0.10245 1.20060 A17 2.13080 -0.00001 0.00000 0.00145 0.00188 2.13268 A18 2.10291 0.00002 0.00000 -0.00209 -0.00501 2.09790 A19 2.04927 0.00000 0.00000 0.00071 0.00319 2.05246 A20 1.79315 0.00002 0.00000 0.01850 0.01770 1.81086 A21 1.83932 -0.00004 0.00000 0.08329 0.08311 1.92242 A22 2.03888 0.00001 0.00000 0.00075 0.00220 2.04108 A23 2.08300 -0.00003 0.00000 -0.00182 -0.00026 2.08274 A24 2.16079 0.00001 0.00000 0.00153 -0.00159 2.15920 A25 2.04142 0.00002 0.00000 0.00009 -0.00119 2.04023 A26 2.15761 -0.00004 0.00000 0.00142 0.00205 2.15965 A27 2.08371 0.00002 0.00000 -0.00142 -0.00078 2.08293 A28 2.13475 -0.00003 0.00000 0.00100 0.00148 2.13622 A29 2.04490 0.00000 0.00000 -0.00026 -0.00052 2.04438 A30 2.10300 0.00003 0.00000 -0.00050 -0.00075 2.10225 A31 2.10166 0.00000 0.00000 -0.00072 0.00131 2.10297 A32 2.07776 -0.00002 0.00000 0.00005 -0.00096 2.07680 A33 2.10374 0.00002 0.00000 0.00067 -0.00035 2.10339 A34 2.14337 -0.00001 0.00000 0.00118 0.00118 2.14455 A35 2.10695 0.00002 0.00000 -0.00030 -0.00030 2.10665 A36 2.03282 -0.00001 0.00000 -0.00087 -0.00087 2.03195 A37 2.10620 0.00002 0.00000 -0.00045 -0.00045 2.10575 A38 2.14403 -0.00001 0.00000 0.00152 0.00152 2.14555 A39 2.03287 -0.00001 0.00000 -0.00110 -0.00110 2.03177 D1 0.32735 0.00002 -0.00001 0.20670 0.20350 0.53085 D2 -1.76106 0.00003 0.00000 0.22902 0.22799 -1.53307 D3 -1.56024 0.00000 0.00000 -0.01921 -0.02396 -1.58420 D4 2.63453 0.00001 0.00000 0.00311 0.00052 2.63506 D5 -2.87407 0.00000 0.00000 0.18864 0.18506 -2.68901 D6 2.39708 0.00002 0.00000 0.15623 0.14728 2.54436 D7 -1.60269 0.00002 0.00000 0.21305 0.20792 -1.39477 D8 0.10679 -0.00001 0.00000 0.14674 0.15082 0.25762 D9 2.39021 -0.00001 0.00000 0.20356 0.21146 2.60167 D10 1.40935 0.00000 0.00000 -0.04451 -0.04752 1.36184 D11 -2.59042 0.00001 0.00000 0.01231 0.01312 -2.57730 D12 1.28607 0.00004 0.00000 0.22391 0.22927 1.51534 D13 0.00456 0.00005 -0.00001 -0.01645 -0.01690 -0.01234 D14 3.12343 0.00004 0.00000 -0.01287 -0.01307 3.11036 D15 -3.12342 0.00000 -0.00001 -0.02330 -0.02329 3.13648 D16 -0.00455 -0.00001 0.00000 -0.01972 -0.01945 -0.02400 D17 1.50475 -0.00002 0.00000 0.13636 0.14056 1.64532 D18 -1.64450 0.00000 0.00000 0.13638 0.14101 -1.50349 D19 1.80823 -0.00001 0.00000 0.08778 0.08391 1.89214 D20 -1.34103 0.00000 0.00000 0.08780 0.08435 -1.25667 D21 0.04957 -0.00004 0.00000 0.00753 0.00687 0.05645 D22 -3.09968 -0.00003 0.00000 0.00755 0.00731 -3.09236 D23 -3.10549 0.00001 0.00000 0.01433 0.01321 -3.09229 D24 0.02844 0.00002 0.00000 0.01435 0.01365 0.04209 D25 -1.69380 -0.00003 0.00000 -0.05148 -0.05303 -1.74683 D26 1.41496 -0.00004 0.00000 -0.03633 -0.03897 1.37599 D27 -0.11419 -0.00002 0.00000 0.02286 0.02433 -0.08987 D28 2.99457 -0.00003 0.00000 0.03801 0.03838 3.03295 D29 3.04946 -0.00001 0.00000 0.01941 0.02069 3.07015 D30 -0.12497 -0.00002 0.00000 0.03457 0.03474 -0.09022 D31 -0.86887 -0.00002 0.00000 0.09399 0.09473 -0.77413 D32 2.30543 -0.00001 0.00000 0.09065 0.09178 2.39720 D33 0.16829 0.00000 0.00000 -0.02037 -0.02189 0.14640 D34 -2.94061 0.00001 0.00000 -0.02371 -0.02484 -2.96545 D35 -2.93887 0.00001 0.00000 -0.03620 -0.03665 -2.97551 D36 0.23543 0.00002 0.00000 -0.03954 -0.03960 0.19583 D37 -2.01336 0.00003 0.00000 -0.10620 -0.10860 -2.12196 D38 1.11829 0.00002 0.00000 -0.10577 -0.10817 1.01012 D39 -3.07146 0.00003 0.00000 -0.02146 -0.01970 -3.09116 D40 0.06018 0.00003 0.00000 -0.02103 -0.01927 0.04092 D41 0.03487 0.00002 0.00000 -0.00520 -0.00456 0.03031 D42 -3.11667 0.00002 0.00000 -0.00477 -0.00413 -3.12080 D43 -0.12458 0.00001 0.00000 0.01297 0.01355 -0.11104 D44 3.05197 0.00001 0.00000 0.00539 0.00593 3.05790 D45 2.98576 0.00000 0.00000 0.01622 0.01642 3.00218 D46 -0.12087 0.00000 0.00000 0.00864 0.00880 -0.11207 D47 -3.11655 0.00000 0.00000 -0.00750 -0.00771 -3.12426 D48 0.04012 0.00000 0.00000 -0.00531 -0.00553 0.03460 D49 0.05849 0.00001 0.00000 -0.01094 -0.01073 0.04776 D50 -3.06802 0.00002 0.00000 -0.00876 -0.00854 -3.07656 D51 0.01506 0.00001 0.00000 -0.00608 -0.00555 0.00951 D52 -3.11875 0.00000 0.00000 -0.00609 -0.00600 -3.12475 D53 3.12056 0.00001 0.00000 0.00176 0.00232 3.12288 D54 -0.01326 -0.00001 0.00000 0.00175 0.00188 -0.01139 Item Value Threshold Converged? Maximum Force 0.000092 0.000450 YES RMS Force 0.000024 0.000300 YES Maximum Displacement 0.863747 0.001800 NO RMS Displacement 0.139787 0.001200 NO Predicted change in Energy=-5.245076D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.402324 0.398505 -0.772884 2 8 0 -3.360328 1.059489 0.122559 3 8 0 -2.580775 -1.028266 -1.058788 4 6 0 -0.342152 -0.424088 1.588958 5 6 0 0.241275 0.769490 1.312176 6 6 0 1.473064 0.871992 0.530876 7 6 0 2.138802 -0.411667 0.142163 8 6 0 1.403841 -1.646231 0.412654 9 6 0 0.238047 -1.660121 1.097967 10 1 0 -1.255327 -0.465380 2.176702 11 1 0 -0.214098 1.694215 1.658291 12 1 0 1.846786 -2.574301 0.060155 13 1 0 -0.274524 -2.596816 1.295038 14 6 0 1.936291 2.093979 0.181205 15 1 0 2.817539 2.235322 -0.435297 16 1 0 1.424485 2.994946 0.506488 17 6 0 3.374086 -0.481863 -0.403814 18 1 0 3.802844 -1.440062 -0.681842 19 1 0 3.993961 0.391875 -0.574404 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.468499 0.000000 3 O 1.466036 2.522301 0.000000 4 C 3.240257 3.668884 3.519520 0.000000 5 C 3.387288 3.804055 4.100897 1.357064 0.000000 6 C 4.116141 4.854231 4.750960 2.468677 1.462273 7 C 4.702713 5.692549 4.908857 2.872020 2.522830 8 C 4.480328 5.486564 4.292341 2.434300 2.827792 9 C 3.835308 4.614760 3.605078 1.451028 2.439038 10 H 3.280543 3.312969 3.541476 1.086755 2.124176 11 H 3.518211 3.558106 4.516147 2.123302 1.087326 12 H 5.252282 6.349989 4.821364 3.428134 3.914864 13 H 4.216133 4.925998 3.649607 2.193561 3.405636 14 C 4.754840 5.397017 5.629377 3.676103 2.430319 15 H 5.543900 6.313464 6.338891 4.599317 3.440852 16 H 4.798205 5.175697 5.888840 3.997817 2.646087 17 C 5.854757 6.928576 6.015639 4.217215 3.784840 18 H 6.472459 7.629276 6.407984 4.834224 4.641444 19 H 6.399367 7.417347 6.743781 4.914041 4.217159 6 7 8 9 10 6 C 0.000000 7 C 1.497359 0.000000 8 C 2.521947 1.462012 0.000000 9 C 2.873753 2.466793 1.352377 0.000000 10 H 3.455637 3.957568 3.402565 2.195733 0.000000 11 H 2.189436 3.502788 3.915089 3.430739 2.452909 12 H 3.498311 2.183800 1.087092 2.121513 4.307020 13 H 3.958615 3.453714 2.121114 1.085801 2.506456 14 C 1.352813 2.514119 3.785002 4.221108 4.551786 15 H 2.144708 2.792973 4.217110 4.917230 5.541171 16 H 2.123650 3.499714 4.642172 4.840159 4.684535 17 C 2.514051 1.352385 2.429863 3.671291 5.300075 18 H 3.499164 2.122644 2.644927 3.990479 5.891211 19 H 2.794115 2.144939 3.440477 4.595041 5.988196 11 12 13 14 15 11 H 0.000000 12 H 5.002151 0.000000 13 H 4.306803 2.454669 0.000000 14 C 2.639274 4.670707 5.303950 0.000000 15 H 3.723806 4.931562 5.992034 1.084735 0.000000 16 H 2.388201 5.603041 5.897139 1.086046 1.845152 17 C 4.675752 2.631769 4.546590 3.007401 2.773776 18 H 5.606758 2.379752 4.676651 4.088803 3.813142 19 H 4.938499 3.716346 5.535978 2.775266 2.191259 16 17 18 19 16 H 0.000000 17 C 4.088740 0.000000 18 H 5.170881 1.085945 0.000000 19 H 3.813989 1.084788 1.845010 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 16 0 2.390621 -0.257958 -0.633853 2 8 0 3.266495 -0.857748 0.380832 3 8 0 2.523695 1.174676 -0.915127 4 6 0 0.013772 0.462661 1.447148 5 6 0 -0.464395 -0.763803 1.117353 6 6 0 -1.583381 -0.940971 0.192840 7 6 0 -2.266276 0.300388 -0.291687 8 6 0 -1.639447 1.576293 0.049827 9 6 0 -0.569175 1.660622 0.872219 10 1 0 0.844190 0.559420 2.141468 11 1 0 -0.004557 -1.658983 1.529031 12 1 0 -2.086373 2.475471 -0.366712 13 1 0 -0.137233 2.626082 1.117732 14 6 0 -1.931924 -2.189493 -0.194217 15 1 0 -2.721646 -2.384528 -0.911818 16 1 0 -1.414921 -3.057903 0.203361 17 6 0 -3.427160 0.297013 -0.985432 18 1 0 -3.870836 1.227571 -1.326740 19 1 0 -3.972158 -0.611480 -1.218632 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6012758 0.5493601 0.4914584 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 642.7518907784 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= 4.98D-04 NBF= 185 NBsUse= 185 1.00D-06 EigRej= -1.00D+00 NBFU= 185 Initial guess from the checkpoint file: "H:\Trans_states_complab\tut_ex3_xyl_chel\extra_endo_reactants_B3LYPmin.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998987 -0.042522 0.003779 0.014254 Ang= -5.16 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) = -858.197625206 A.U. after 16 cycles NFock= 16 Conv=0.51D-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 16 -0.000359664 0.001189232 0.000443242 2 8 0.000871517 -0.000764802 -0.000701673 3 8 -0.000305319 -0.000321949 0.000201033 4 6 0.001001955 0.000035463 -0.001324281 5 6 -0.000878135 -0.000663867 0.000363335 6 6 0.000083852 0.000209045 0.000110865 7 6 -0.000259528 -0.000227797 0.000415597 8 6 -0.000470889 -0.000011040 -0.000167661 9 6 0.000377838 -0.000024284 0.000597674 10 1 -0.000118994 0.000201136 -0.000285673 11 1 0.000676965 0.000216965 0.000216544 12 1 0.000026850 0.000007269 0.000055876 13 1 0.000028607 -0.000035133 0.000129913 14 6 -0.000600120 0.000252675 -0.000024359 15 1 -0.000109556 0.000009066 -0.000102570 16 1 0.000063300 0.000026650 0.000113284 17 6 0.000017091 -0.000092128 0.000098288 18 1 -0.000045252 0.000005506 -0.000082427 19 1 -0.000000517 -0.000012004 -0.000057007 ------------------------------------------------------------------- Cartesian Forces: Max 0.001324281 RMS 0.000423627 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001242646 RMS 0.000228067 Search for a local minimum. Step number 45 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 44 45 DE= 1.65D-05 DEPred=-5.25D-06 R=-3.15D+00 Trust test=-3.15D+00 RLast= 8.91D-01 DXMaxT set to 6.10D-01 ITU= -1 0 0 0 0 0 0 0 1 1 0 0 0 0 0 0 0 0 1 1 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 0 Eigenvalues --- 0.00013 0.00047 0.00087 0.00138 0.00287 Eigenvalues --- 0.00413 0.00878 0.01229 0.01686 0.01758 Eigenvalues --- 0.01940 0.02130 0.02351 0.02574 0.02809 Eigenvalues --- 0.02841 0.02953 0.03320 0.05505 0.07903 Eigenvalues --- 0.10030 0.12115 0.13903 0.15333 0.15889 Eigenvalues --- 0.16001 0.16005 0.16013 0.16056 0.17265 Eigenvalues --- 0.18087 0.21225 0.26293 0.27850 0.33074 Eigenvalues --- 0.34730 0.34773 0.34859 0.34943 0.35462 Eigenvalues --- 0.35959 0.36000 0.36059 0.36432 0.39253 Eigenvalues --- 0.46802 0.53151 0.56514 0.57161 0.79238 Eigenvalues --- 1.04912 En-DIIS/RFO-DIIS IScMMF= 0 using points: 45 44 RFO step: Lambda=-1.28561044D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.17904 0.82096 Iteration 1 RMS(Cart)= 0.09399342 RMS(Int)= 0.01464594 Iteration 2 RMS(Cart)= 0.02034613 RMS(Int)= 0.00060483 Iteration 3 RMS(Cart)= 0.00009954 RMS(Int)= 0.00059147 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00059147 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77506 -0.00124 -0.00158 -0.00017 -0.00219 2.77287 R2 2.77041 0.00031 0.00050 0.00035 0.00085 2.77126 R3 6.12320 0.00023 0.07807 -0.00166 0.07739 6.20059 R4 6.40105 0.00005 -0.10986 -0.00674 -0.11686 6.28419 R5 7.77838 -0.00031 -0.37653 0.00274 -0.37359 7.40479 R6 6.93319 0.00001 0.07170 0.00442 0.07544 7.00863 R7 7.18862 -0.00018 0.06678 -0.01408 0.05293 7.24155 R8 2.56448 -0.00067 -0.00093 -0.00018 -0.00145 2.56303 R9 2.74205 -0.00031 -0.00225 0.00003 -0.00250 2.73954 R10 2.05367 -0.00006 -0.00005 0.00003 -0.00002 2.05365 R11 2.76329 -0.00043 -0.00023 -0.00021 -0.00064 2.76266 R12 2.05475 -0.00003 -0.00005 -0.00002 -0.00008 2.05467 R13 2.82960 0.00019 -0.00048 -0.00011 -0.00032 2.82928 R14 2.55645 0.00004 0.00001 0.00020 0.00020 2.55665 R15 2.76280 -0.00008 -0.00050 0.00014 -0.00026 2.76254 R16 2.55564 0.00000 0.00008 0.00001 0.00009 2.55573 R17 2.55562 -0.00054 0.00001 -0.00002 -0.00019 2.55543 R18 2.05431 -0.00001 -0.00016 -0.00001 -0.00016 2.05414 R19 2.05187 0.00004 0.00001 0.00001 0.00003 2.05189 R20 2.04985 -0.00003 0.00011 0.00002 0.00013 2.04999 R21 2.05233 0.00003 0.00015 -0.00001 0.00014 2.05247 R22 2.05214 0.00000 0.00003 0.00002 0.00004 2.05218 R23 2.04995 0.00000 0.00010 0.00002 0.00012 2.05007 A1 2.06867 -0.00041 -0.00118 0.00008 -0.00133 2.06734 A2 1.94905 0.00011 0.11855 -0.00597 0.11314 2.06219 A3 1.54327 0.00004 -0.00318 0.00005 -0.00515 1.53812 A4 1.89825 0.00003 -0.04307 0.00313 -0.04008 1.85817 A5 1.86327 0.00016 -0.09771 0.00737 -0.08946 1.77382 A6 0.64302 -0.00015 0.03419 -0.00042 0.03434 0.67736 A7 1.79655 0.00025 -0.04110 0.00605 -0.03557 1.76098 A8 1.44003 -0.00018 0.10951 -0.00173 0.10899 1.54902 A9 2.13903 -0.00003 -0.08808 0.00875 -0.07846 2.06057 A10 1.09311 -0.00008 0.07840 0.00193 0.07843 1.17154 A11 2.10400 0.00046 0.00260 0.00044 0.00372 2.10772 A12 2.10015 -0.00032 -0.00275 0.00010 -0.00297 2.09718 A13 2.07902 -0.00013 0.00011 -0.00053 -0.00077 2.07825 A14 1.53302 0.00009 0.04694 -0.00788 0.03919 1.57221 A15 2.24608 -0.00018 -0.10167 0.00198 -0.09836 2.14771 A16 1.20060 0.00032 0.08411 -0.01074 0.07249 1.27309 A17 2.13268 -0.00009 -0.00155 -0.00037 -0.00195 2.13074 A18 2.09790 0.00047 0.00411 0.00010 0.00486 2.10276 A19 2.05246 -0.00038 -0.00262 0.00023 -0.00302 2.04944 A20 1.81086 -0.00004 -0.01453 0.00585 -0.00841 1.80245 A21 1.92242 -0.00040 -0.06823 -0.00313 -0.07148 1.85095 A22 2.04108 -0.00022 -0.00180 -0.00004 -0.00238 2.03870 A23 2.08274 -0.00030 0.00022 -0.00020 -0.00007 2.08267 A24 2.15920 0.00052 0.00131 0.00025 0.00219 2.16140 A25 2.04023 0.00014 0.00098 0.00011 0.00147 2.04169 A26 2.15965 0.00009 -0.00168 -0.00025 -0.00212 2.15753 A27 2.08293 -0.00023 0.00064 0.00012 0.00057 2.08350 A28 2.13622 -0.00014 -0.00121 -0.00032 -0.00162 2.13460 A29 2.04438 0.00006 0.00043 0.00012 0.00059 2.04498 A30 2.10225 0.00007 0.00061 0.00019 0.00084 2.10309 A31 2.10297 -0.00013 -0.00107 -0.00020 -0.00174 2.10124 A32 2.07680 0.00004 0.00079 -0.00010 0.00092 2.07772 A33 2.10339 0.00009 0.00028 0.00030 0.00081 2.10421 A34 2.14455 0.00002 -0.00097 -0.00019 -0.00116 2.14339 A35 2.10665 -0.00001 0.00025 0.00020 0.00045 2.10710 A36 2.03195 -0.00001 0.00072 -0.00001 0.00071 2.03266 A37 2.10575 -0.00003 0.00037 0.00019 0.00056 2.10631 A38 2.14555 0.00004 -0.00125 -0.00016 -0.00140 2.14415 A39 2.03177 -0.00001 0.00090 -0.00005 0.00085 2.03263 D1 0.53085 -0.00005 -0.16707 0.01334 -0.15302 0.37784 D2 -1.53307 0.00012 -0.18717 0.01436 -0.17289 -1.70597 D3 -1.58420 -0.00040 0.01967 -0.00069 0.02027 -1.56393 D4 2.63506 -0.00023 -0.00043 0.00033 0.00039 2.63545 D5 -2.68901 0.00000 -0.15192 0.01096 -0.14004 -2.82905 D6 2.54436 -0.00023 -0.12091 0.00838 -0.11055 2.43381 D7 -1.39477 0.00011 -0.17069 0.01090 -0.15869 -1.55346 D8 0.25762 0.00010 -0.12382 0.00690 -0.11786 0.13976 D9 2.60167 0.00044 -0.17360 0.00942 -0.16600 2.43567 D10 1.36184 -0.00023 0.03901 -0.00555 0.03440 1.39624 D11 -2.57730 0.00012 -0.01077 -0.00303 -0.01374 -2.59103 D12 1.51534 0.00004 -0.18822 0.01161 -0.17772 1.33762 D13 -0.01234 0.00028 0.01388 -0.00045 0.01351 0.00117 D14 3.11036 0.00027 0.01073 -0.00289 0.00789 3.11825 D15 3.13648 0.00010 0.01912 -0.00288 0.01618 -3.13053 D16 -0.02400 0.00009 0.01597 -0.00531 0.01056 -0.01344 D17 1.64532 -0.00002 -0.11540 0.00236 -0.11396 1.53136 D18 -1.50349 0.00005 -0.11576 0.00253 -0.11430 -1.61779 D19 1.89214 0.00005 -0.06889 -0.00209 -0.06988 1.82226 D20 -1.25667 0.00012 -0.06925 -0.00192 -0.07021 -1.32688 D21 0.05645 -0.00030 -0.00564 0.00117 -0.00433 0.05212 D22 -3.09236 -0.00023 -0.00600 0.00134 -0.00466 -3.09703 D23 -3.09229 -0.00013 -0.01084 0.00357 -0.00698 -3.09927 D24 0.04209 -0.00006 -0.01120 0.00374 -0.00731 0.03477 D25 -1.74683 -0.00002 0.04353 -0.01280 0.03137 -1.71546 D26 1.37599 -0.00013 0.03200 -0.01264 0.02018 1.39617 D27 -0.08987 -0.00009 -0.01997 -0.00168 -0.02195 -0.11182 D28 3.03295 -0.00021 -0.03151 -0.00152 -0.03314 2.99981 D29 3.07015 -0.00009 -0.01698 0.00070 -0.01658 3.05357 D30 -0.09022 -0.00020 -0.02852 0.00086 -0.02777 -0.11800 D31 -0.77413 -0.00013 -0.07777 0.00447 -0.07362 -0.84775 D32 2.39720 -0.00013 -0.07535 0.00547 -0.07029 2.32692 D33 0.14640 -0.00005 0.01797 0.00306 0.02139 0.16779 D34 -2.96545 -0.00005 0.02039 0.00405 0.02472 -2.94073 D35 -2.97551 0.00008 0.03008 0.00290 0.03317 -2.94235 D36 0.19583 0.00008 0.03251 0.00390 0.03650 0.23232 D37 -2.12196 0.00006 0.08916 -0.00488 0.08466 -2.03730 D38 1.01012 0.00005 0.08881 -0.00501 0.08418 1.09430 D39 -3.09116 0.00016 0.01617 0.00062 0.01651 -3.07465 D40 0.04092 0.00016 0.01582 0.00050 0.01603 0.05695 D41 0.03031 0.00003 0.00375 0.00078 0.00443 0.03474 D42 -3.12080 0.00002 0.00339 0.00066 0.00395 -3.11685 D43 -0.11104 0.00001 -0.01112 -0.00249 -0.01380 -0.12484 D44 3.05790 0.00010 -0.00487 -0.00191 -0.00690 3.05100 D45 3.00218 0.00002 -0.01348 -0.00345 -0.01704 2.98514 D46 -0.11207 0.00010 -0.00723 -0.00286 -0.01013 -0.12220 D47 -3.12426 0.00009 0.00633 -0.00013 0.00625 -3.11801 D48 0.03460 -0.00004 0.00454 0.00056 0.00515 0.03975 D49 0.04776 0.00008 0.00881 0.00089 0.00965 0.05741 D50 -3.07656 -0.00005 0.00701 0.00159 0.00855 -3.06802 D51 0.00951 0.00016 0.00456 0.00039 0.00487 0.01438 D52 -3.12475 0.00009 0.00492 0.00022 0.00521 -3.11954 D53 3.12288 0.00008 -0.00191 -0.00021 -0.00227 3.12061 D54 -0.01139 0.00001 -0.00154 -0.00038 -0.00193 -0.01331 Item Value Threshold Converged? Maximum Force 0.001243 0.000450 NO RMS Force 0.000228 0.000300 YES Maximum Displacement 0.662492 0.001800 NO RMS Displacement 0.109327 0.001200 NO Predicted change in Energy=-4.862047D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.219684 0.499659 -0.815303 2 8 0 -3.323549 0.970630 0.028944 3 8 0 -2.230199 -0.896278 -1.264555 4 6 0 -0.321424 -0.434424 1.692771 5 6 0 0.249959 0.759426 1.396484 6 6 0 1.435914 0.863382 0.547981 7 6 0 2.085892 -0.420797 0.135689 8 6 0 1.362007 -1.655703 0.432451 9 6 0 0.230752 -1.670056 1.173197 10 1 0 -1.208972 -0.474605 2.318599 11 1 0 -0.180623 1.684965 1.770872 12 1 0 1.788273 -2.583031 0.058364 13 1 0 -0.273094 -2.606326 1.393496 14 6 0 1.862834 2.084766 0.152566 15 1 0 2.698315 2.224394 -0.525136 16 1 0 1.366553 2.985808 0.501116 17 6 0 3.302194 -0.489578 -0.451641 18 1 0 3.719568 -1.446309 -0.751288 19 1 0 3.916778 0.385096 -0.636404 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.467339 0.000000 3 O 1.466485 2.520694 0.000000 4 C 3.281210 3.708807 3.550001 0.000000 5 C 3.325450 3.832066 3.996707 1.356298 0.000000 6 C 3.918448 4.788881 4.452199 2.466391 1.461934 7 C 4.504399 5.586547 4.562391 2.867030 2.520552 8 C 4.362452 5.386546 4.044812 2.431845 2.828226 9 C 3.829677 4.573356 3.549316 1.449704 2.439797 10 H 3.433959 3.435500 3.749628 1.086745 2.121700 11 H 3.500146 3.663682 4.480781 2.125496 1.087285 12 H 5.131276 6.225760 4.554489 3.426167 3.915226 13 H 4.279620 4.895088 3.717494 2.192957 3.406154 14 C 4.485118 5.306142 5.258115 3.672810 2.430066 15 H 5.219734 6.175902 5.880101 4.594263 3.439942 16 H 4.557959 5.126494 5.578962 3.995911 2.646742 17 C 5.621563 6.801737 5.606568 4.210957 3.780438 18 H 6.250249 7.487046 5.997142 4.829799 4.638575 19 H 6.140138 7.294372 6.310454 4.905001 4.209313 6 7 8 9 10 6 C 0.000000 7 C 1.497188 0.000000 8 C 2.522816 1.461872 0.000000 9 C 2.874303 2.465485 1.352276 0.000000 10 H 3.452639 3.952736 3.400365 2.194049 0.000000 11 H 2.187156 3.499307 3.915500 3.432580 2.453823 12 H 3.498807 2.183990 1.087005 2.121850 4.305531 13 H 3.959101 3.453033 2.121520 1.085816 2.505178 14 C 1.352920 2.515529 3.784214 4.219486 4.547314 15 H 2.144199 2.794421 4.214006 4.913241 5.535189 16 H 2.124076 3.500849 4.642022 4.839298 4.680923 17 C 2.512518 1.352434 2.430184 3.669793 5.293871 18 H 3.498264 2.123041 2.646352 3.990683 5.887183 19 H 2.790379 2.144233 3.440083 4.591851 5.978666 11 12 13 14 15 11 H 0.000000 12 H 5.002502 0.000000 13 H 4.308845 2.456085 0.000000 14 C 2.637133 4.669343 5.301740 0.000000 15 H 3.721682 4.927473 5.987177 1.084806 0.000000 16 H 2.387096 5.602308 5.895486 1.086121 1.845679 17 C 4.668856 2.633364 4.546190 3.010659 2.781316 18 H 5.601576 2.382767 4.678365 4.090587 3.816827 19 H 4.926798 3.717932 5.533908 2.780295 2.209084 16 17 18 19 16 H 0.000000 17 C 4.090570 0.000000 18 H 5.171930 1.085967 0.000000 19 H 3.815928 1.084853 1.845571 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 16 0 2.286377 -0.312754 -0.613887 2 8 0 3.295648 -0.630937 0.402584 3 8 0 2.240762 1.051431 -1.150075 4 6 0 -0.021373 0.573368 1.543754 5 6 0 -0.440482 -0.683371 1.253062 6 6 0 -1.480810 -0.944668 0.259738 7 6 0 -2.173446 0.248182 -0.322445 8 6 0 -1.607532 1.560131 -0.013253 9 6 0 -0.598184 1.721337 0.872117 10 1 0 0.761717 0.731024 2.280592 11 1 0 0.010416 -1.542452 1.743837 12 1 0 -2.054369 2.421414 -0.503261 13 1 0 -0.212819 2.711524 1.095764 14 6 0 -1.741035 -2.220555 -0.107396 15 1 0 -2.456896 -2.474984 -0.881743 16 1 0 -1.223783 -3.050499 0.365152 17 6 0 -3.295546 0.169950 -1.073343 18 1 0 -3.746692 1.065350 -1.490535 19 1 0 -3.800440 -0.767510 -1.281089 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5380002 0.5797473 0.5291345 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 647.9683154836 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= 5.04D-04 NBF= 185 NBsUse= 185 1.00D-06 EigRej= -1.00D+00 NBFU= 185 Initial guess from the checkpoint file: "H:\Trans_states_complab\tut_ex3_xyl_chel\extra_endo_reactants_B3LYPmin.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999340 0.034048 -0.002792 -0.012379 Ang= 4.16 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) = -858.197649108 A.U. after 14 cycles NFock= 14 Conv=0.73D-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 16 0.000283141 -0.000312378 -0.000212984 2 8 -0.000092084 0.000110894 0.000147824 3 8 -0.000110950 0.000194544 0.000049849 4 6 -0.000200757 -0.000097890 0.000044945 5 6 -0.000129446 0.000012591 -0.000071690 6 6 0.000059209 0.000046291 0.000015744 7 6 0.000053071 0.000076057 0.000014499 8 6 -0.000051849 0.000017650 -0.000073190 9 6 0.000229658 0.000036501 0.000108711 10 1 -0.000128563 0.000056422 -0.000170693 11 1 0.000148128 -0.000010237 0.000201880 12 1 0.000033740 0.000011066 0.000003437 13 1 0.000017620 0.000008291 0.000042247 14 6 -0.000073721 -0.000160452 -0.000087522 15 1 -0.000041074 -0.000002126 -0.000054100 16 1 0.000027625 -0.000008337 0.000052872 17 6 -0.000004032 0.000003006 0.000020980 18 1 -0.000010804 0.000005704 -0.000021708 19 1 -0.000008912 0.000012403 -0.000011101 ------------------------------------------------------------------- Cartesian Forces: Max 0.000312378 RMS 0.000106369 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000200345 RMS 0.000051708 Search for a local minimum. Step number 46 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 44 45 46 DE= -2.39D-05 DEPred=-4.86D-05 R= 4.92D-01 Trust test= 4.92D-01 RLast= 7.03D-01 DXMaxT set to 6.10D-01 ITU= 0 -1 0 0 0 0 0 0 0 1 1 0 0 0 0 0 0 0 0 1 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00002 0.00028 0.00065 0.00090 0.00194 Eigenvalues --- 0.00365 0.00787 0.01256 0.01635 0.01761 Eigenvalues --- 0.01939 0.02033 0.02254 0.02654 0.02812 Eigenvalues --- 0.02838 0.02923 0.02993 0.07372 0.09450 Eigenvalues --- 0.10552 0.13134 0.15048 0.15814 0.15889 Eigenvalues --- 0.16001 0.16002 0.16021 0.16672 0.18388 Eigenvalues --- 0.21015 0.25574 0.27018 0.30119 0.34340 Eigenvalues --- 0.34743 0.34789 0.34840 0.34950 0.35923 Eigenvalues --- 0.35989 0.36040 0.36326 0.36498 0.40865 Eigenvalues --- 0.47409 0.52715 0.56513 0.63056 0.82458 Eigenvalues --- 1.21409 Eigenvalue 1 is 2.30D-05 Eigenvector: R7 D2 D1 D12 D7 1 -0.34160 0.30349 0.28437 0.27315 0.27155 D5 D9 D6 D8 R5 1 0.25301 0.23971 0.21233 0.18049 0.17786 En-DIIS/RFO-DIIS IScMMF= 0 using points: 46 45 44 RFO step: Lambda=-6.75597461D-07. DidBck=F Rises=F RFO-DIIS coefs: 3.06855 0.15714 -2.22569 Iteration 1 RMS(Cart)= 0.09254752 RMS(Int)= 0.00763615 Iteration 2 RMS(Cart)= 0.00840502 RMS(Int)= 0.00151367 Iteration 3 RMS(Cart)= 0.00002840 RMS(Int)= 0.00151328 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.00151328 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77287 0.00020 -0.00025 -0.00093 -0.00023 2.77264 R2 2.77126 -0.00020 0.00040 0.00068 0.00108 2.77234 R3 6.20059 0.00000 -0.05157 -0.01262 -0.06695 6.13364 R4 6.28419 0.00002 0.05612 0.00221 0.05867 6.34286 R5 7.40479 -0.00002 0.24801 0.02526 0.27307 7.67787 R6 7.00863 -0.00002 -0.03834 -0.01651 -0.05286 6.95577 R7 7.24155 -0.00002 -0.07155 -0.02899 -0.10105 7.14051 R8 2.56303 0.00003 -0.00046 -0.00035 -0.00015 2.56288 R9 2.73954 0.00004 0.00092 -0.00029 0.00128 2.74082 R10 2.05365 0.00000 0.00009 0.00009 0.00017 2.05382 R11 2.76266 0.00006 -0.00071 -0.00017 -0.00062 2.76204 R12 2.05467 0.00000 -0.00001 -0.00009 -0.00010 2.05457 R13 2.82928 -0.00011 0.00063 0.00040 0.00045 2.82972 R14 2.55665 -0.00016 0.00040 0.00034 0.00074 2.55739 R15 2.76254 -0.00003 0.00081 0.00025 0.00094 2.76348 R16 2.55573 -0.00002 -0.00002 0.00009 0.00007 2.55580 R17 2.55543 0.00004 -0.00041 -0.00020 -0.00010 2.55533 R18 2.05414 0.00000 0.00009 -0.00001 0.00008 2.05422 R19 2.05189 -0.00001 0.00002 -0.00003 -0.00001 2.05188 R20 2.04999 0.00000 -0.00002 0.00006 0.00003 2.05002 R21 2.05247 0.00000 -0.00011 -0.00004 -0.00015 2.05232 R22 2.05218 0.00000 0.00002 0.00001 0.00003 2.05221 R23 2.05007 0.00001 -0.00003 0.00001 -0.00002 2.05005 A1 2.06734 -0.00001 0.00045 -0.00045 0.00049 2.06783 A2 2.06219 -0.00005 -0.08736 -0.01838 -0.10730 1.95490 A3 1.53812 0.00007 -0.00202 -0.00192 0.00118 1.53930 A4 1.85817 0.00008 0.03386 0.00583 0.03976 1.89793 A5 1.77382 0.00008 0.07985 0.01557 0.09318 1.86699 A6 0.67736 0.00001 -0.02166 -0.00214 -0.02513 0.65223 A7 1.76098 0.00003 0.03786 0.00323 0.04220 1.80318 A8 1.54902 -0.00004 -0.07144 -0.00712 -0.08152 1.46750 A9 2.06057 0.00008 0.07651 0.01129 0.08514 2.14571 A10 1.17154 -0.00007 -0.05031 -0.00360 -0.04892 1.12262 A11 2.10772 -0.00006 0.00065 0.00096 0.00023 2.10795 A12 2.09718 -0.00001 0.00131 -0.00040 0.00144 2.09862 A13 2.07825 0.00007 -0.00187 -0.00054 -0.00163 2.07662 A14 1.57221 0.00006 -0.04620 -0.00495 -0.05147 1.52074 A15 2.14771 0.00000 0.07217 0.00813 0.07641 2.22412 A16 1.27309 0.00002 -0.07808 -0.01213 -0.08791 1.18517 A17 2.13074 -0.00001 0.00016 0.00002 0.00013 2.13086 A18 2.10276 0.00001 -0.00108 0.00047 -0.00215 2.10061 A19 2.04944 0.00000 0.00086 -0.00051 0.00193 2.05137 A20 1.80245 0.00003 0.02201 0.00010 0.02150 1.82394 A21 1.85095 -0.00004 0.03712 0.00696 0.04429 1.89524 A22 2.03870 0.00005 -0.00004 -0.00059 0.00074 2.03944 A23 2.08267 0.00000 -0.00073 -0.00053 -0.00139 2.08128 A24 2.16140 -0.00005 0.00099 0.00116 0.00087 2.16226 A25 2.04169 -0.00001 0.00038 0.00057 -0.00001 2.04168 A26 2.15753 -0.00003 0.00017 0.00008 0.00072 2.15825 A27 2.08350 0.00004 -0.00056 -0.00063 -0.00071 2.08279 A28 2.13460 0.00001 -0.00007 0.00002 0.00014 2.13474 A29 2.04498 -0.00003 0.00007 -0.00011 -0.00013 2.04484 A30 2.10309 0.00003 0.00007 0.00009 0.00008 2.10318 A31 2.10124 0.00003 -0.00067 -0.00071 -0.00044 2.10079 A32 2.07772 -0.00003 -0.00024 0.00015 -0.00056 2.07716 A33 2.10421 0.00000 0.00091 0.00057 0.00101 2.10522 A34 2.14339 0.00001 0.00022 0.00022 0.00044 2.14383 A35 2.10710 -0.00002 0.00026 0.00001 0.00027 2.10737 A36 2.03266 0.00001 -0.00049 -0.00022 -0.00071 2.03195 A37 2.10631 0.00001 0.00016 0.00003 0.00019 2.10650 A38 2.14415 -0.00001 0.00048 0.00022 0.00070 2.14485 A39 2.03263 0.00001 -0.00067 -0.00024 -0.00092 2.03171 D1 0.37784 0.00011 0.13641 0.02739 0.16199 0.53983 D2 -1.70597 0.00004 0.14980 0.02916 0.17885 -1.52712 D3 -1.56393 0.00007 -0.01141 -0.00242 -0.01668 -1.58061 D4 2.63545 0.00000 0.00198 -0.00065 0.00018 2.63563 D5 -2.82905 0.00003 0.12219 0.02666 0.14672 -2.68233 D6 2.43381 0.00005 0.09912 0.02220 0.11575 2.54956 D7 -1.55346 -0.00001 0.13450 0.02760 0.15856 -1.39490 D8 0.13976 0.00002 0.09189 0.02260 0.11678 0.25654 D9 2.43567 -0.00003 0.12727 0.02801 0.15959 2.59526 D10 1.39624 0.00004 -0.03459 -0.00341 -0.03995 1.35629 D11 -2.59103 -0.00002 0.00078 0.00199 0.00286 -2.58818 D12 1.33762 0.00004 0.14266 0.02770 0.17271 1.51033 D13 0.00117 0.00009 -0.00968 -0.00178 -0.01162 -0.01045 D14 3.11825 0.00011 -0.01276 -0.00287 -0.01575 3.10250 D15 -3.13053 0.00008 -0.01836 -0.00372 -0.02184 3.13081 D16 -0.01344 0.00011 -0.02144 -0.00482 -0.02598 -0.03942 D17 1.53136 -0.00005 0.07712 0.00844 0.08783 1.61919 D18 -1.61779 -0.00002 0.07741 0.00926 0.08938 -1.52841 D19 1.82226 -0.00005 0.04222 0.00133 0.04036 1.86262 D20 -1.32688 -0.00002 0.04252 0.00215 0.04191 -1.28497 D21 0.05212 -0.00007 0.00634 -0.00008 0.00591 0.05802 D22 -3.09703 -0.00004 0.00663 0.00074 0.00745 -3.08958 D23 -3.09927 -0.00007 0.01495 0.00184 0.01602 -3.08325 D24 0.03477 -0.00004 0.01524 0.00267 0.01757 0.05234 D25 -1.71546 -0.00004 -0.05312 -0.00805 -0.06248 -1.77794 D26 1.39617 -0.00006 -0.04500 -0.00651 -0.05327 1.34289 D27 -0.11182 -0.00005 0.00874 0.00290 0.01235 -0.09947 D28 2.99981 -0.00007 0.01686 0.00445 0.02155 3.02136 D29 3.05357 -0.00007 0.01175 0.00395 0.01642 3.06999 D30 -0.11800 -0.00009 0.01988 0.00550 0.02563 -0.09237 D31 -0.84775 -0.00004 0.05856 0.00666 0.06604 -0.78171 D32 2.32692 -0.00004 0.05888 0.00592 0.06586 2.39278 D33 0.16779 -0.00001 -0.00447 -0.00217 -0.00755 0.16023 D34 -2.94073 -0.00001 -0.00415 -0.00290 -0.00773 -2.94846 D35 -2.94235 0.00001 -0.01296 -0.00376 -0.01719 -2.95953 D36 0.23232 0.00001 -0.01264 -0.00449 -0.01737 0.21496 D37 -2.03730 0.00005 -0.06660 -0.00761 -0.07519 -2.11249 D38 1.09430 0.00004 -0.06662 -0.00750 -0.07511 1.01919 D39 -3.07465 0.00004 -0.00970 -0.00188 -0.01086 -3.08551 D40 0.05695 0.00004 -0.00973 -0.00177 -0.01078 0.04617 D41 0.03474 0.00003 -0.00100 -0.00025 -0.00098 0.03376 D42 -3.11685 0.00002 -0.00103 -0.00014 -0.00089 -3.11774 D43 -0.12484 0.00003 0.00160 0.00044 0.00261 -0.12223 D44 3.05100 0.00002 -0.00108 0.00035 -0.00042 3.05059 D45 2.98514 0.00002 0.00131 0.00115 0.00281 2.98795 D46 -0.12220 0.00002 -0.00136 0.00107 -0.00022 -0.12242 D47 -3.11801 0.00002 -0.00423 -0.00005 -0.00442 -3.12243 D48 0.03975 -0.00001 -0.00164 -0.00069 -0.00246 0.03729 D49 0.05741 0.00002 -0.00393 -0.00083 -0.00462 0.05279 D50 -3.06802 -0.00001 -0.00134 -0.00146 -0.00266 -3.07068 D51 0.01438 0.00001 -0.00228 0.00071 -0.00143 0.01295 D52 -3.11954 -0.00002 -0.00257 -0.00012 -0.00299 -3.12254 D53 3.12061 0.00001 0.00048 0.00080 0.00169 3.12230 D54 -0.01331 -0.00002 0.00018 -0.00003 0.00013 -0.01319 Item Value Threshold Converged? Maximum Force 0.000200 0.000450 YES RMS Force 0.000052 0.000300 YES Maximum Displacement 0.620918 0.001800 NO RMS Displacement 0.098099 0.001200 NO Predicted change in Energy=-1.865692D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.364210 0.435494 -0.775707 2 8 0 -3.324662 1.104229 0.109200 3 8 0 -2.558775 -0.988367 -1.070701 4 6 0 -0.335072 -0.439620 1.601659 5 6 0 0.237774 0.756996 1.320093 6 6 0 1.460379 0.864994 0.526452 7 6 0 2.133256 -0.416607 0.143025 8 6 0 1.405134 -1.655362 0.414778 9 6 0 0.244561 -1.674283 1.108472 10 1 0 -1.239047 -0.485707 2.203255 11 1 0 -0.222371 1.680606 1.662564 12 1 0 1.850783 -2.581041 0.059549 13 1 0 -0.264269 -2.612151 1.309661 14 6 0 1.905536 2.089667 0.161115 15 1 0 2.776281 2.235033 -0.469374 16 1 0 1.389266 2.987954 0.486733 17 6 0 3.371717 -0.480747 -0.396673 18 1 0 3.806992 -1.436420 -0.673401 19 1 0 3.988221 0.396353 -0.562496 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.467219 0.000000 3 O 1.467058 2.521450 0.000000 4 C 3.245781 3.680835 3.519586 0.000000 5 C 3.356496 3.778595 4.072208 1.356216 0.000000 6 C 4.062951 4.809153 4.705257 2.466118 1.461607 7 C 4.668764 5.665947 4.880082 2.867192 2.521049 8 C 4.471788 5.484494 4.285336 2.432084 2.828744 9 C 3.847984 4.632280 3.616348 1.450379 2.440481 10 H 3.314938 3.356001 3.565549 1.086836 2.122566 11 H 3.476053 3.517010 4.478051 2.124093 1.087233 12 H 5.250077 6.353653 4.822684 3.426623 3.915771 13 H 4.248135 4.961712 3.683416 2.193209 3.406363 14 C 4.673826 5.322476 5.560731 3.673253 2.429130 15 H 5.454982 6.231771 6.262166 4.596027 3.439594 16 H 4.711410 5.090389 5.815819 3.995581 2.645297 17 C 5.820999 6.899966 5.990219 4.211331 3.781652 18 H 6.449672 7.611035 6.393871 4.829721 4.639441 19 H 6.356129 7.377704 6.711101 4.906453 4.211895 6 7 8 9 10 6 C 0.000000 7 C 1.497425 0.000000 8 C 2.523434 1.462370 0.000000 9 C 2.874873 2.465970 1.352220 0.000000 10 H 3.452965 3.952436 3.399770 2.193708 0.000000 11 H 2.188063 3.500897 3.915919 3.432248 2.453343 12 H 3.499367 2.184384 1.087048 2.121886 4.304991 13 H 3.959592 3.453923 2.122067 1.085809 2.504090 14 C 1.353314 2.516663 3.786817 4.221806 4.548768 15 H 2.144824 2.796374 4.218642 4.917515 5.537890 16 H 2.124521 3.501813 4.643900 4.840802 4.681964 17 C 2.513243 1.352469 2.430148 3.670026 5.293278 18 H 3.498964 2.123196 2.645939 3.990309 5.885705 19 H 2.792027 2.144658 3.440485 4.592892 5.979276 11 12 13 14 15 11 H 0.000000 12 H 5.002925 0.000000 13 H 4.307443 2.457070 0.000000 14 C 2.636222 4.672133 5.304178 0.000000 15 H 3.720814 4.932633 5.992087 1.084824 0.000000 16 H 2.385185 5.604390 5.896827 1.086039 1.845222 17 C 4.672191 2.632985 4.546961 3.011286 2.781239 18 H 5.604316 2.382043 4.678680 4.092095 3.818843 19 H 4.932472 3.717587 5.535318 2.780019 2.204136 16 17 18 19 16 H 0.000000 17 C 4.091749 0.000000 18 H 5.173625 1.085981 0.000000 19 H 3.817309 1.084841 1.845048 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 16 0 2.368842 -0.265569 -0.627011 2 8 0 3.255721 -0.836449 0.392928 3 8 0 2.497980 1.160205 -0.947561 4 6 0 0.001578 0.520895 1.449676 5 6 0 -0.445782 -0.722309 1.143679 6 6 0 -1.548790 -0.942727 0.210360 7 6 0 -2.257012 0.274240 -0.299243 8 6 0 -1.657726 1.570739 0.014556 9 6 0 -0.597324 1.695004 0.844379 10 1 0 0.817653 0.650615 2.155656 11 1 0 0.031814 -1.599370 1.573493 12 1 0 -2.119527 2.450592 -0.426205 13 1 0 -0.185027 2.673308 1.072228 14 6 0 -1.857324 -2.206690 -0.162014 15 1 0 -2.629902 -2.433694 -0.888950 16 1 0 -1.323859 -3.054792 0.257057 17 6 0 -3.419617 0.231197 -0.988931 18 1 0 -3.883088 1.143873 -1.351658 19 1 0 -3.947180 -0.693576 -1.197143 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5915919 0.5559185 0.4970020 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 643.7937766254 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= 5.02D-04 NBF= 185 NBsUse= 185 1.00D-06 EigRej= -1.00D+00 NBFU= 185 Initial guess from the checkpoint file: "H:\Trans_states_complab\tut_ex3_xyl_chel\extra_endo_reactants_B3LYPmin.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999741 -0.021293 0.002734 0.007583 Ang= -2.61 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) = -858.197652663 A.U. after 15 cycles NFock= 15 Conv=0.76D-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 16 0.000345714 -0.000776196 -0.000593068 2 8 -0.000072779 0.000032364 0.000197589 3 8 -0.000113577 0.000793062 0.000329394 4 6 -0.000051558 -0.000546644 0.000207971 5 6 -0.000603001 -0.000217233 -0.000321095 6 6 0.000109932 0.000576742 0.000004468 7 6 0.000108097 -0.000058990 0.000171181 8 6 -0.000250347 0.000156179 -0.000213946 9 6 0.000542441 0.000216680 0.000294245 10 1 -0.000434185 0.000262849 -0.000669685 11 1 0.000640077 0.000076639 0.000662733 12 1 0.000070856 0.000011025 0.000035676 13 1 0.000109103 -0.000019200 0.000145443 14 6 -0.000192991 -0.000499364 -0.000250627 15 1 -0.000073826 -0.000012097 -0.000078258 16 1 -0.000003319 -0.000038537 0.000127109 17 6 -0.000008058 0.000018006 0.000057607 18 1 -0.000074881 -0.000009647 -0.000048228 19 1 -0.000047698 0.000034361 -0.000058510 ------------------------------------------------------------------- Cartesian Forces: Max 0.000793062 RMS 0.000315562 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000820536 RMS 0.000147302 Search for a local minimum. Step number 47 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 45 46 47 DE= -3.55D-06 DEPred=-1.87D-06 R= 1.91D+00 TightC=F SS= 1.41D+00 RLast= 6.28D-01 DXNew= 1.0267D+00 1.8839D+00 Trust test= 1.91D+00 RLast= 6.28D-01 DXMaxT set to 1.03D+00 ITU= 1 0 -1 0 0 0 0 0 0 0 1 1 0 0 0 0 0 0 0 0 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00007 0.00032 0.00080 0.00103 0.00189 Eigenvalues --- 0.00365 0.00897 0.01249 0.01636 0.01761 Eigenvalues --- 0.01937 0.02029 0.02267 0.02579 0.02809 Eigenvalues --- 0.02837 0.02896 0.02994 0.07116 0.09361 Eigenvalues --- 0.10303 0.13252 0.14854 0.15811 0.15896 Eigenvalues --- 0.15995 0.16002 0.16011 0.16176 0.17809 Eigenvalues --- 0.20637 0.24285 0.27006 0.30026 0.34125 Eigenvalues --- 0.34742 0.34781 0.34832 0.34940 0.35921 Eigenvalues --- 0.35988 0.36036 0.36305 0.36477 0.40688 Eigenvalues --- 0.46644 0.52683 0.56527 0.62880 0.81517 Eigenvalues --- 1.16748 Eigenvalue 1 is 7.08D-05 Eigenvector: R5 D9 D2 D12 D1 1 -0.52364 -0.26826 -0.26281 -0.25684 -0.23512 D7 D5 D8 R4 D6 1 -0.23317 -0.22178 -0.20055 -0.19890 -0.16546 En-DIIS/RFO-DIIS IScMMF= 0 using points: 47 46 45 44 RFO step: Lambda=-3.53128684D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.51585 0.27381 -0.06104 0.27139 Iteration 1 RMS(Cart)= 0.05172646 RMS(Int)= 0.00164499 Iteration 2 RMS(Cart)= 0.00151168 RMS(Int)= 0.00067428 Iteration 3 RMS(Cart)= 0.00000219 RMS(Int)= 0.00067428 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00067428 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77264 0.00020 0.00005 0.00058 0.00008 2.77272 R2 2.77234 -0.00082 -0.00054 -0.00050 -0.00104 2.77130 R3 6.13364 0.00004 0.04194 0.01307 0.05609 6.18973 R4 6.34286 0.00004 -0.04014 0.01078 -0.02950 6.31335 R5 7.67787 -0.00010 -0.17810 0.03032 -0.14771 7.53015 R6 6.95577 -0.00004 0.03343 0.01578 0.04854 7.00431 R7 7.14051 -0.00004 0.05986 -0.00516 0.05487 7.19538 R8 2.56288 -0.00001 0.00007 -0.00061 -0.00082 2.56206 R9 2.74082 -0.00009 -0.00083 -0.00004 -0.00117 2.73965 R10 2.05382 -0.00002 -0.00009 -0.00007 -0.00016 2.05366 R11 2.76204 0.00006 0.00036 -0.00086 -0.00062 2.76142 R12 2.05457 0.00000 0.00005 0.00005 0.00010 2.05467 R13 2.82972 -0.00015 -0.00031 -0.00011 -0.00014 2.82958 R14 2.55739 -0.00053 -0.00040 -0.00032 -0.00073 2.55667 R15 2.76348 -0.00016 -0.00057 0.00012 -0.00036 2.76312 R16 2.55580 -0.00010 -0.00003 -0.00014 -0.00017 2.55563 R17 2.55533 -0.00010 0.00009 -0.00007 -0.00017 2.55515 R18 2.05422 0.00001 -0.00006 0.00004 -0.00002 2.05420 R19 2.05188 -0.00001 0.00000 0.00006 0.00007 2.05195 R20 2.05002 -0.00002 -0.00001 -0.00006 -0.00007 2.04995 R21 2.05232 0.00001 0.00009 0.00000 0.00009 2.05241 R22 2.05221 -0.00001 -0.00001 -0.00003 -0.00004 2.05217 R23 2.05005 0.00001 0.00002 0.00001 0.00003 2.05008 A1 2.06783 -0.00015 -0.00035 0.00005 -0.00049 2.06735 A2 1.95490 -0.00005 0.06734 -0.01152 0.05642 2.01131 A3 1.53930 0.00002 -0.00054 -0.00613 -0.00908 1.53023 A4 1.89793 0.00004 -0.02506 -0.00275 -0.02784 1.87008 A5 1.86699 0.00010 -0.05859 0.00467 -0.05279 1.81420 A6 0.65223 0.00002 0.01625 -0.00322 0.01353 0.66576 A7 1.80318 0.00011 -0.02654 0.00968 -0.01744 1.78574 A8 1.46750 -0.00019 0.05274 -0.00855 0.04550 1.51300 A9 2.14571 0.00016 -0.05383 0.01306 -0.03958 2.10614 A10 1.12262 -0.00023 0.03311 -0.00290 0.02799 1.15060 A11 2.10795 -0.00008 -0.00004 0.00028 0.00088 2.10883 A12 2.09862 -0.00011 -0.00098 -0.00022 -0.00141 2.09720 A13 2.07662 0.00019 0.00099 -0.00006 0.00052 2.07714 A14 1.52074 0.00023 0.03219 -0.01074 0.02165 1.54239 A15 2.22412 -0.00006 -0.04991 0.00587 -0.04231 2.18181 A16 1.18517 0.00021 0.05512 -0.01410 0.04003 1.22521 A17 2.13086 0.00002 -0.00016 -0.00009 -0.00021 2.13066 A18 2.10061 0.00016 0.00138 -0.00022 0.00185 2.10246 A19 2.05137 -0.00017 -0.00117 0.00031 -0.00160 2.04977 A20 1.82394 0.00002 -0.01344 0.00788 -0.00531 1.81864 A21 1.89524 -0.00009 -0.02896 -0.00182 -0.03092 1.86432 A22 2.03944 -0.00002 -0.00045 0.00020 -0.00090 2.03853 A23 2.08128 0.00003 0.00076 -0.00025 0.00056 2.08184 A24 2.16226 -0.00001 -0.00045 0.00007 0.00025 2.16251 A25 2.04168 0.00000 0.00002 -0.00014 0.00032 2.04200 A26 2.15825 -0.00003 -0.00046 -0.00020 -0.00088 2.15738 A27 2.08279 0.00003 0.00043 0.00036 0.00057 2.08336 A28 2.13474 0.00005 -0.00013 -0.00019 -0.00039 2.13435 A29 2.04484 -0.00007 0.00008 0.00011 0.00022 2.04507 A30 2.10318 0.00002 -0.00001 0.00008 0.00009 2.10327 A31 2.10079 0.00004 0.00022 -0.00020 -0.00044 2.10036 A32 2.07716 0.00000 0.00034 0.00011 0.00067 2.07783 A33 2.10522 -0.00004 -0.00057 0.00009 -0.00025 2.10497 A34 2.14383 0.00005 -0.00029 -0.00008 -0.00036 2.14347 A35 2.10737 -0.00011 -0.00014 -0.00002 -0.00016 2.10721 A36 2.03195 0.00006 0.00043 0.00009 0.00052 2.03247 A37 2.10650 -0.00005 -0.00009 0.00001 -0.00008 2.10642 A38 2.14485 -0.00001 -0.00046 -0.00006 -0.00052 2.14433 A39 2.03171 0.00006 0.00056 0.00005 0.00061 2.03232 D1 0.53983 0.00024 -0.10147 0.01933 -0.08136 0.45847 D2 -1.52712 0.00008 -0.11209 0.02112 -0.09111 -1.61823 D3 -1.58061 0.00009 0.01031 -0.00154 0.01023 -1.57038 D4 2.63563 -0.00007 -0.00031 0.00024 0.00047 2.63610 D5 -2.68233 0.00008 -0.09180 0.01801 -0.07274 -2.75507 D6 2.54956 -0.00004 -0.07276 0.01038 -0.06014 2.48942 D7 -1.39490 -0.00010 -0.09981 0.01487 -0.08363 -1.47854 D8 0.25654 0.00011 -0.07268 0.01533 -0.05838 0.19816 D9 2.59526 0.00005 -0.09974 0.01982 -0.08188 2.51338 D10 1.35629 -0.00001 0.02500 -0.00736 0.01870 1.37499 D11 -2.58818 -0.00007 -0.00205 -0.00287 -0.00479 -2.59297 D12 1.51033 0.00001 -0.10845 0.01731 -0.09221 1.41812 D13 -0.01045 0.00023 0.00737 -0.00116 0.00629 -0.00417 D14 3.10250 0.00034 0.00951 -0.00134 0.00821 3.11071 D15 3.13081 0.00029 0.01349 -0.00185 0.01153 -3.14084 D16 -0.03942 0.00040 0.01563 -0.00203 0.01346 -0.02596 D17 1.61919 -0.00014 -0.05670 0.00651 -0.05118 1.56801 D18 -1.52841 -0.00006 -0.05750 0.00610 -0.05258 -1.58099 D19 1.86262 -0.00013 -0.02762 0.00015 -0.02606 1.83657 D20 -1.28497 -0.00006 -0.02841 -0.00025 -0.02745 -1.31242 D21 0.05802 -0.00019 -0.00381 0.00119 -0.00246 0.05556 D22 -3.08958 -0.00011 -0.00461 0.00079 -0.00386 -3.09343 D23 -3.08325 -0.00025 -0.00987 0.00188 -0.00765 -3.09090 D24 0.05234 -0.00017 -0.01067 0.00148 -0.00904 0.04329 D25 -1.77794 -0.00010 0.03804 -0.01576 0.02295 -1.75498 D26 1.34289 -0.00014 0.03213 -0.01478 0.01823 1.36112 D27 -0.09947 -0.00012 -0.00796 0.00009 -0.00820 -0.10767 D28 3.02136 -0.00016 -0.01388 0.00107 -0.01292 3.00844 D29 3.06999 -0.00023 -0.01008 0.00028 -0.01012 3.05987 D30 -0.09237 -0.00027 -0.01599 0.00126 -0.01484 -0.10721 D31 -0.78171 -0.00010 -0.04220 0.00515 -0.03748 -0.81920 D32 2.39278 -0.00012 -0.04201 0.00455 -0.03800 2.35478 D33 0.16023 -0.00002 0.00510 0.00089 0.00641 0.16665 D34 -2.94846 -0.00005 0.00529 0.00029 0.00590 -2.94256 D35 -2.95953 0.00002 0.01129 -0.00014 0.01137 -2.94816 D36 0.21496 -0.00001 0.01148 -0.00074 0.01086 0.22582 D37 -2.11249 0.00009 0.04807 -0.01010 0.03839 -2.07410 D38 1.01919 0.00009 0.04801 -0.00999 0.03845 1.05763 D39 -3.08551 0.00007 0.00713 -0.00141 0.00541 -3.08010 D40 0.04617 0.00006 0.00708 -0.00130 0.00547 0.05164 D41 0.03376 0.00002 0.00078 -0.00035 0.00032 0.03408 D42 -3.11774 0.00002 0.00072 -0.00024 0.00037 -3.11737 D43 -0.12223 0.00006 -0.00204 -0.00084 -0.00315 -0.12538 D44 3.05059 0.00005 0.00004 -0.00054 -0.00063 3.04995 D45 2.98795 0.00008 -0.00223 -0.00028 -0.00269 2.98526 D46 -0.12242 0.00007 -0.00015 0.00003 -0.00017 -0.12259 D47 -3.12243 0.00007 0.00292 0.00008 0.00306 -3.11937 D48 0.03729 -0.00005 0.00161 0.00000 0.00166 0.03895 D49 0.05279 0.00005 0.00312 -0.00052 0.00254 0.05533 D50 -3.07068 -0.00008 0.00181 -0.00061 0.00114 -3.06954 D51 0.01295 0.00004 0.00117 -0.00014 0.00098 0.01394 D52 -3.12254 -0.00004 0.00198 0.00027 0.00239 -3.12014 D53 3.12230 0.00004 -0.00097 -0.00046 -0.00161 3.12069 D54 -0.01319 -0.00004 -0.00016 -0.00005 -0.00020 -0.01339 Item Value Threshold Converged? Maximum Force 0.000821 0.000450 NO RMS Force 0.000147 0.000300 YES Maximum Displacement 0.322216 0.001800 NO RMS Displacement 0.052012 0.001200 NO Predicted change in Energy=-9.006769D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.288628 0.483232 -0.801932 2 8 0 -3.325438 1.051043 0.067245 3 8 0 -2.388266 -0.931226 -1.176128 4 6 0 -0.325400 -0.441823 1.651367 5 6 0 0.243444 0.754023 1.360655 6 6 0 1.445447 0.861772 0.536688 7 6 0 2.109470 -0.420450 0.140412 8 6 0 1.386006 -1.658563 0.426154 9 6 0 0.241108 -1.676625 1.145274 10 1 0 -1.219970 -0.485703 2.266873 11 1 0 -0.202628 1.678388 1.719481 12 1 0 1.823547 -2.584582 0.061878 13 1 0 -0.263312 -2.614344 1.358118 14 6 0 1.876864 2.085173 0.152516 15 1 0 2.728365 2.228785 -0.504054 16 1 0 1.368350 2.983958 0.488949 17 6 0 3.336917 -0.484616 -0.423675 18 1 0 3.765335 -1.440068 -0.711561 19 1 0 3.950282 0.392645 -0.600057 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.467261 0.000000 3 O 1.466507 2.520647 0.000000 4 C 3.275464 3.706524 3.534070 0.000000 5 C 3.340883 3.807630 4.025075 1.355782 0.000000 6 C 3.984785 4.797660 4.565735 2.465313 1.461281 7 C 4.587801 5.631063 4.714212 2.865665 2.520007 8 C 4.427009 5.446878 4.164306 2.431155 2.828305 9 C 3.854369 4.617637 3.585824 1.449758 2.440173 10 H 3.390934 3.410710 3.663012 1.086751 2.121258 11 H 3.483865 3.588229 4.468965 2.124855 1.087284 12 H 5.202657 6.303162 4.691014 3.425765 3.915333 13 H 4.285172 4.947528 3.710891 2.193102 3.406274 14 C 4.563826 5.304775 5.390296 3.671816 2.428913 15 H 5.320329 6.193706 6.051220 4.593851 3.439025 16 H 4.614487 5.093687 5.675677 3.994494 2.645353 17 C 5.720713 6.854649 5.791663 4.209536 3.779898 18 H 6.352772 7.555874 6.192054 4.828461 4.638084 19 H 6.242832 7.335863 6.500898 4.903744 4.208994 6 7 8 9 10 6 C 0.000000 7 C 1.497349 0.000000 8 C 2.523458 1.462181 0.000000 9 C 2.874764 2.465462 1.352128 0.000000 10 H 3.451620 3.951110 3.399259 2.193406 0.000000 11 H 2.186781 3.499197 3.915571 3.432598 2.453144 12 H 3.499395 2.184351 1.087038 2.121849 4.304683 13 H 3.959544 3.453416 2.121869 1.085845 2.504424 14 C 1.352930 2.516426 3.785681 4.220473 4.546459 15 H 2.144236 2.795856 4.216478 4.915176 5.534965 16 H 2.124122 3.501532 4.642979 4.839677 4.679633 17 C 2.512512 1.352381 2.430311 3.669675 5.291906 18 H 3.498353 2.123056 2.646383 3.990484 5.885163 19 H 2.790424 2.144296 3.440360 4.591953 5.976813 11 12 13 14 15 11 H 0.000000 12 H 5.002594 0.000000 13 H 4.308342 2.456849 0.000000 14 C 2.635363 4.670940 5.302763 0.000000 15 H 3.719915 4.930262 5.989467 1.084787 0.000000 16 H 2.384679 5.603413 5.895656 1.086088 1.845530 17 C 4.669055 2.633611 4.546667 3.011240 2.781966 18 H 5.601737 2.382994 4.678941 4.091488 3.818225 19 H 4.927479 3.718204 5.534511 2.780303 2.207647 16 17 18 19 16 H 0.000000 17 C 4.091349 0.000000 18 H 5.172887 1.085960 0.000000 19 H 3.816701 1.084857 1.845393 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 16 0 2.328974 -0.291919 -0.620627 2 8 0 3.282912 -0.722908 0.407529 3 8 0 2.359452 1.107051 -1.059486 4 6 0 -0.017700 0.563231 1.498455 5 6 0 -0.440042 -0.691327 1.205442 6 6 0 -1.506642 -0.945292 0.239414 7 6 0 -2.216096 0.251922 -0.313224 8 6 0 -1.643962 1.562309 -0.007410 9 6 0 -0.612095 1.717058 0.852563 10 1 0 0.778829 0.716222 2.221755 11 1 0 0.029329 -1.554004 1.671991 12 1 0 -2.104314 2.427153 -0.478337 13 1 0 -0.221255 2.705409 1.074973 14 6 0 -1.778385 -2.219107 -0.126605 15 1 0 -2.518507 -2.469298 -0.879192 16 1 0 -1.246485 -3.051707 0.324446 17 6 0 -3.357259 0.178622 -1.035242 18 1 0 -3.821370 1.077084 -1.431064 19 1 0 -3.865640 -0.757779 -1.239245 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5613314 0.5678423 0.5130230 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 645.7929358947 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= 5.03D-04 NBF= 185 NBsUse= 185 1.00D-06 EigRej= -1.00D+00 NBFU= 185 Initial guess from the checkpoint file: "H:\Trans_states_complab\tut_ex3_xyl_chel\extra_endo_reactants_B3LYPmin.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999883 0.014137 -0.001110 -0.005727 Ang= 1.75 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) = -858.197656759 A.U. after 13 cycles NFock= 13 Conv=0.84D-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 16 0.000344800 -0.000450739 -0.000167504 2 8 -0.000040808 0.000133972 0.000133836 3 8 -0.000148945 0.000270696 0.000048212 4 6 -0.000585424 -0.000507531 0.000440282 5 6 -0.000388995 0.000246361 -0.000209254 6 6 0.000209857 0.000134232 -0.000022479 7 6 0.000077687 0.000095509 -0.000043358 8 6 0.000024994 0.000083896 -0.000151298 9 6 0.000397879 0.000101443 0.000148933 10 1 -0.000345656 0.000128144 -0.000411210 11 1 0.000330773 -0.000029639 0.000469612 12 1 0.000061876 0.000027099 0.000001111 13 1 0.000058989 0.000032691 0.000074638 14 6 0.000021091 -0.000249853 -0.000255936 15 1 -0.000048099 0.000018914 -0.000098372 16 1 0.000030742 -0.000022354 0.000096109 17 6 0.000040514 -0.000016176 -0.000000207 18 1 -0.000020391 -0.000010900 -0.000033265 19 1 -0.000020885 0.000014235 -0.000019849 ------------------------------------------------------------------- Cartesian Forces: Max 0.000585424 RMS 0.000215325 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000377181 RMS 0.000108612 Search for a local minimum. Step number 48 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 38 39 40 41 42 44 45 46 47 48 DE= -4.10D-06 DEPred=-9.01D-06 R= 4.55D-01 Trust test= 4.55D-01 RLast= 3.36D-01 DXMaxT set to 1.03D+00 ITU= 0 1 0 -1 0 0 0 0 0 0 0 1 1 0 0 0 0 0 0 0 ITU= 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00008 0.00034 0.00068 0.00095 0.00205 Eigenvalues --- 0.00382 0.00913 0.01253 0.01627 0.01775 Eigenvalues --- 0.01948 0.02041 0.02261 0.02620 0.02809 Eigenvalues --- 0.02837 0.02910 0.03004 0.07110 0.09276 Eigenvalues --- 0.09441 0.13084 0.14715 0.15803 0.15893 Eigenvalues --- 0.15998 0.16004 0.16012 0.16300 0.17868 Eigenvalues --- 0.20747 0.23640 0.27157 0.32359 0.34432 Eigenvalues --- 0.34724 0.34745 0.34853 0.34970 0.35939 Eigenvalues --- 0.35990 0.36025 0.36336 0.37817 0.41882 Eigenvalues --- 0.47566 0.53683 0.56502 0.63279 0.81173 Eigenvalues --- 1.11730 Eigenvalue 1 is 8.26D-05 Eigenvector: R5 D2 D9 D12 D7 1 0.52313 0.26440 0.26364 0.25426 0.23821 D1 D5 D8 R4 D6 1 0.23820 0.22519 0.19768 0.18915 0.17224 En-DIIS/RFO-DIIS IScMMF= 0 using points: 48 47 46 45 44 RFO step: Lambda=-1.62004685D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.80743 0.61851 -1.29360 -0.20038 1.06805 Iteration 1 RMS(Cart)= 0.00686073 RMS(Int)= 0.00068642 Iteration 2 RMS(Cart)= 0.00002281 RMS(Int)= 0.00068587 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00068587 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77272 0.00021 -0.00027 -0.00022 -0.00098 2.77175 R2 2.77130 -0.00026 0.00057 -0.00040 0.00018 2.77148 R3 6.18973 -0.00007 -0.00490 -0.00705 -0.01067 6.17906 R4 6.31335 -0.00002 -0.01087 -0.01099 -0.02196 6.29139 R5 7.53015 0.00006 -0.02095 0.00303 -0.01792 7.51223 R6 7.00431 -0.00006 -0.00403 -0.01008 -0.01499 6.98933 R7 7.19538 -0.00003 -0.01265 -0.02165 -0.03408 7.16130 R8 2.56206 0.00034 0.00013 0.00014 0.00000 2.56206 R9 2.73965 0.00009 0.00002 -0.00007 -0.00036 2.73928 R10 2.05366 0.00005 0.00006 -0.00002 0.00004 2.05371 R11 2.76142 0.00038 0.00011 0.00033 0.00039 2.76181 R12 2.05467 -0.00001 -0.00006 0.00001 -0.00006 2.05461 R13 2.82958 -0.00012 -0.00013 -0.00007 0.00009 2.82967 R14 2.55667 -0.00015 0.00029 -0.00010 0.00019 2.55685 R15 2.76312 -0.00007 0.00005 0.00003 0.00013 2.76325 R16 2.55563 0.00002 0.00008 -0.00011 -0.00003 2.55560 R17 2.55515 0.00019 0.00016 -0.00021 -0.00029 2.55486 R18 2.05420 0.00000 -0.00003 0.00001 -0.00001 2.05419 R19 2.05195 -0.00004 -0.00002 0.00002 -0.00001 2.05194 R20 2.04995 0.00002 0.00006 -0.00002 0.00004 2.04999 R21 2.05241 0.00000 -0.00001 0.00000 -0.00001 2.05240 R22 2.05217 0.00001 0.00002 0.00000 0.00002 2.05219 R23 2.05008 0.00000 0.00001 0.00000 0.00002 2.05010 A1 2.06735 0.00001 -0.00008 -0.00001 -0.00037 2.06697 A2 2.01131 -0.00001 -0.00050 -0.00645 -0.00616 2.00515 A3 1.53023 0.00007 0.00258 -0.00221 -0.00191 1.52831 A4 1.87008 0.00012 0.00104 0.00044 0.00143 1.87151 A5 1.81420 0.00010 0.00036 0.00358 0.00489 1.81909 A6 0.66576 0.00010 0.00138 -0.00014 0.00178 0.66754 A7 1.78574 0.00004 -0.00128 0.00759 0.00578 1.79152 A8 1.51300 -0.00010 0.00442 -0.00463 0.00111 1.51411 A9 2.10614 0.00013 -0.00263 0.01020 0.00875 2.11488 A10 1.15060 -0.00011 0.00772 -0.00313 0.00232 1.15292 A11 2.10883 -0.00021 0.00008 0.00007 0.00080 2.10963 A12 2.09720 0.00000 -0.00011 0.00067 0.00036 2.09756 A13 2.07714 0.00021 0.00001 -0.00074 -0.00115 2.07599 A14 1.54239 0.00015 0.00098 -0.00718 -0.00606 1.53633 A15 2.18181 -0.00004 -0.00623 0.00559 0.00110 2.18292 A16 1.22521 0.00010 0.00137 -0.00933 -0.00898 1.21623 A17 2.13066 0.00000 -0.00023 0.00002 -0.00017 2.13048 A18 2.10246 -0.00001 -0.00014 0.00016 0.00072 2.10318 A19 2.04977 0.00001 0.00034 -0.00020 -0.00058 2.04919 A20 1.81864 0.00003 -0.00143 0.00617 0.00506 1.82370 A21 1.86432 0.00001 -0.00192 -0.00157 -0.00363 1.86068 A22 2.03853 0.00006 0.00021 -0.00045 -0.00092 2.03762 A23 2.08184 0.00007 -0.00036 0.00059 0.00035 2.08219 A24 2.16251 -0.00013 0.00012 -0.00013 0.00057 2.16308 A25 2.04200 -0.00003 -0.00007 0.00030 0.00070 2.04270 A26 2.15738 0.00003 0.00013 -0.00030 -0.00040 2.15698 A27 2.08336 0.00001 -0.00007 -0.00002 -0.00033 2.08303 A28 2.13435 0.00010 -0.00004 -0.00010 -0.00022 2.13413 A29 2.04507 -0.00011 -0.00006 -0.00004 -0.00006 2.04501 A30 2.10327 0.00001 0.00009 0.00013 0.00026 2.10352 A31 2.10036 0.00009 0.00000 -0.00004 -0.00048 2.09988 A32 2.07783 -0.00006 -0.00014 -0.00012 -0.00004 2.07779 A33 2.10497 -0.00003 0.00014 0.00016 0.00052 2.10549 A34 2.14347 0.00006 0.00001 -0.00002 -0.00002 2.14345 A35 2.10721 -0.00007 0.00008 0.00006 0.00013 2.10734 A36 2.03247 0.00002 -0.00008 -0.00004 -0.00012 2.03236 A37 2.10642 0.00000 0.00009 0.00012 0.00021 2.10663 A38 2.14433 -0.00001 -0.00001 -0.00009 -0.00010 2.14423 A39 2.03232 0.00002 -0.00008 -0.00005 -0.00012 2.03219 D1 0.45847 0.00025 0.00008 0.00945 0.01033 0.46881 D2 -1.61823 0.00006 0.00023 0.01080 0.01094 -1.60730 D3 -1.57038 0.00023 -0.00107 -0.00010 0.00021 -1.57017 D4 2.63610 0.00004 -0.00092 0.00124 0.00082 2.63692 D5 -2.75507 0.00006 0.00036 0.00709 0.00846 -2.74662 D6 2.48942 0.00010 -0.00050 0.00165 0.00360 2.49303 D7 -1.47854 -0.00004 -0.00073 0.00450 0.00528 -1.47325 D8 0.19816 0.00000 0.00216 0.00344 0.00457 0.20272 D9 2.51338 -0.00013 0.00193 0.00629 0.00625 2.51963 D10 1.37499 0.00005 0.00028 -0.00598 -0.00471 1.37028 D11 -2.59297 -0.00009 0.00005 -0.00313 -0.00303 -2.59600 D12 1.41812 0.00003 0.00065 0.00704 0.00660 1.42472 D13 -0.00417 0.00015 0.00017 0.00009 0.00033 -0.00384 D14 3.11071 0.00021 -0.00118 -0.00027 -0.00139 3.10932 D15 -3.14084 0.00023 -0.00069 -0.00090 -0.00172 3.14063 D16 -0.02596 0.00028 -0.00204 -0.00126 -0.00344 -0.02940 D17 1.56801 -0.00013 -0.00398 0.00279 -0.00220 1.56581 D18 -1.58099 -0.00006 -0.00324 0.00266 -0.00179 -1.58277 D19 1.83657 -0.00019 -0.00678 0.00127 -0.00405 1.83252 D20 -1.31242 -0.00012 -0.00604 0.00114 -0.00364 -1.31606 D21 0.05556 -0.00010 -0.00059 0.00050 0.00007 0.05563 D22 -3.09343 -0.00003 0.00015 0.00037 0.00048 -3.09295 D23 -3.09090 -0.00017 0.00025 0.00149 0.00209 -3.08881 D24 0.04329 -0.00010 0.00099 0.00136 0.00250 0.04580 D25 -1.75498 -0.00003 -0.00162 -0.01041 -0.01132 -1.76630 D26 1.36112 -0.00006 -0.00209 -0.00992 -0.01111 1.35001 D27 -0.10767 -0.00010 -0.00010 -0.00100 -0.00141 -0.10907 D28 3.00844 -0.00012 -0.00057 -0.00052 -0.00120 3.00723 D29 3.05987 -0.00015 0.00123 -0.00066 0.00024 3.06012 D30 -0.10721 -0.00017 0.00077 -0.00018 0.00045 -0.10676 D31 -0.81920 -0.00004 -0.00196 0.00443 0.00207 -0.81713 D32 2.35478 -0.00005 -0.00167 0.00532 0.00313 2.35791 D33 0.16665 -0.00002 0.00037 0.00137 0.00215 0.16880 D34 -2.94256 -0.00002 0.00065 0.00226 0.00321 -2.93935 D35 -2.94816 0.00000 0.00085 0.00085 0.00194 -2.94621 D36 0.22582 0.00000 0.00114 0.00174 0.00300 0.22882 D37 -2.07410 0.00008 0.00312 -0.00681 -0.00331 -2.07741 D38 1.05763 0.00008 0.00310 -0.00694 -0.00346 1.05417 D39 -3.08010 0.00006 0.00105 -0.00016 0.00061 -3.07949 D40 0.05164 0.00006 0.00103 -0.00029 0.00045 0.05209 D41 0.03408 0.00004 0.00056 0.00035 0.00080 0.03488 D42 -3.11737 0.00003 0.00053 0.00022 0.00065 -3.11672 D43 -0.12538 0.00007 -0.00077 -0.00090 -0.00195 -0.12733 D44 3.04995 0.00002 -0.00040 -0.00062 -0.00116 3.04879 D45 2.98526 0.00008 -0.00104 -0.00175 -0.00297 2.98230 D46 -0.12259 0.00002 -0.00067 -0.00146 -0.00217 -0.12476 D47 -3.11937 0.00003 0.00034 -0.00069 -0.00028 -3.11966 D48 0.03895 -0.00002 0.00006 0.00042 0.00055 0.03949 D49 0.05533 0.00003 0.00064 0.00021 0.00078 0.05611 D50 -3.06954 -0.00002 0.00036 0.00132 0.00161 -3.06792 D51 0.01394 -0.00003 0.00090 -0.00008 0.00077 0.01471 D52 -3.12014 -0.00010 0.00015 0.00005 0.00036 -3.11978 D53 3.12069 0.00003 0.00052 -0.00038 -0.00005 3.12063 D54 -0.01339 -0.00004 -0.00024 -0.00025 -0.00047 -0.01386 Item Value Threshold Converged? Maximum Force 0.000377 0.000450 YES RMS Force 0.000109 0.000300 YES Maximum Displacement 0.031330 0.001800 NO RMS Displacement 0.006859 0.001200 NO Predicted change in Energy=-1.920688D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.284604 0.490090 -0.797964 2 8 0 -3.312113 1.067622 0.074975 3 8 0 -2.396629 -0.924952 -1.166783 4 6 0 -0.326284 -0.446243 1.647434 5 6 0 0.240095 0.750733 1.356551 6 6 0 1.442749 0.860518 0.533440 7 6 0 2.109968 -0.421221 0.140810 8 6 0 1.388406 -1.660697 0.425803 9 6 0 0.242803 -1.680502 1.143463 10 1 0 -1.220398 -0.492317 2.263483 11 1 0 -0.208695 1.674757 1.712765 12 1 0 1.828539 -2.585980 0.062797 13 1 0 -0.260537 -2.618760 1.356468 14 6 0 1.871494 2.084380 0.147402 15 1 0 2.722959 2.228885 -0.509052 16 1 0 1.360741 2.982595 0.481941 17 6 0 3.339634 -0.483734 -0.418574 18 1 0 3.771045 -1.438600 -0.703964 19 1 0 3.952319 0.394446 -0.592793 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.466745 0.000000 3 O 1.466602 2.520005 0.000000 4 C 3.269818 3.698593 3.526374 0.000000 5 C 3.329260 3.789596 4.015899 1.355783 0.000000 6 C 3.975300 4.781400 4.562837 2.465376 1.461485 7 C 4.585199 5.623162 4.719424 2.864588 2.519509 8 C 4.428825 5.446254 4.171827 2.430523 2.828410 9 C 3.855956 4.618580 3.588132 1.449567 2.440557 10 H 3.386756 3.405620 3.652043 1.086774 2.121494 11 H 3.466497 3.561204 4.453913 2.125261 1.087254 12 H 5.207788 6.306763 4.703501 3.425319 3.915432 13 H 4.289915 4.954165 3.714656 2.192901 3.406481 14 C 4.550673 5.282880 5.385168 3.672107 2.429427 15 H 5.308725 6.173468 6.048923 4.593977 3.439480 16 H 4.597747 5.066389 5.666131 3.995166 2.646129 17 C 5.720517 6.848068 5.801655 4.208176 3.779169 18 H 6.356065 7.553742 6.206306 4.827209 4.637511 19 H 6.241029 7.326053 6.509947 4.902225 4.208027 6 7 8 9 10 6 C 0.000000 7 C 1.497396 0.000000 8 C 2.524097 1.462250 0.000000 9 C 2.875549 2.465240 1.351974 0.000000 10 H 3.451892 3.949953 3.398240 2.192529 0.000000 11 H 2.186563 3.498623 3.915643 3.433034 2.454189 12 H 3.499812 2.184370 1.087032 2.121859 4.303772 13 H 3.960294 3.453447 2.122035 1.085840 2.503151 14 C 1.353028 2.516932 3.786355 4.221269 4.547192 15 H 2.144331 2.796630 4.217089 4.915820 5.535517 16 H 2.124285 3.501953 4.643714 4.840648 4.680938 17 C 2.512274 1.352367 2.430125 3.669138 5.290311 18 H 3.498296 2.123177 2.646256 3.989987 5.883510 19 H 2.789904 2.144234 3.440174 4.591351 5.975086 11 12 13 14 15 11 H 0.000000 12 H 5.002659 0.000000 13 H 4.308587 2.457417 0.000000 14 C 2.635401 4.671323 5.303482 0.000000 15 H 3.719963 4.930509 5.990081 1.084807 0.000000 16 H 2.385057 5.603886 5.896483 1.086083 1.845477 17 C 4.668226 2.633356 4.546465 3.011806 2.783303 18 H 5.601062 2.382799 4.678868 4.092005 3.819283 19 H 4.926341 3.717953 5.534183 2.780935 2.209866 16 17 18 19 16 H 0.000000 17 C 4.091746 0.000000 18 H 5.173287 1.085970 0.000000 19 H 3.817047 1.084866 1.845339 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 16 0 2.325892 -0.292493 -0.619934 2 8 0 3.273823 -0.725553 0.412165 3 8 0 2.362713 1.106345 -1.059044 4 6 0 -0.015605 0.577138 1.490242 5 6 0 -0.431768 -0.681137 1.204412 6 6 0 -1.499489 -0.945461 0.242099 7 6 0 -2.217169 0.246054 -0.312357 8 6 0 -1.650716 1.560942 -0.015076 9 6 0 -0.617399 1.725086 0.841163 10 1 0 0.780736 0.738517 2.211960 11 1 0 0.044034 -1.539462 1.672399 12 1 0 -2.117175 2.420992 -0.488752 13 1 0 -0.230561 2.716243 1.057990 14 6 0 -1.764725 -2.222281 -0.118546 15 1 0 -2.505002 -2.479540 -0.868622 16 1 0 -1.227100 -3.050190 0.334335 17 6 0 -3.361785 0.163817 -1.027891 18 1 0 -3.832578 1.058027 -1.425476 19 1 0 -3.866978 -0.775972 -1.224133 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5632258 0.5692145 0.5134448 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 646.0893694308 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= 5.04D-04 NBF= 185 NBsUse= 185 1.00D-06 EigRej= -1.00D+00 NBFU= 185 Initial guess from the checkpoint file: "H:\Trans_states_complab\tut_ex3_xyl_chel\extra_endo_reactants_B3LYPmin.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.002670 -0.000196 -0.000866 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) = -858.197658584 A.U. after 11 cycles NFock= 11 Conv=0.78D-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 16 0.000696712 -0.000829948 -0.000539682 2 8 -0.000473776 0.000436703 0.000493358 3 8 -0.000122734 0.000341946 0.000018710 4 6 -0.000663592 -0.000531733 0.000752162 5 6 -0.000258580 0.000354225 -0.000407742 6 6 0.000078937 0.000024261 0.000065932 7 6 0.000204883 0.000148672 -0.000096490 8 6 0.000148871 0.000119685 -0.000230866 9 6 0.000353665 0.000137000 0.000112117 10 1 -0.000406949 0.000237460 -0.000497145 11 1 0.000293254 -0.000069965 0.000582058 12 1 0.000067782 0.000025517 -0.000002191 13 1 0.000080200 0.000029494 0.000077828 14 6 0.000014490 -0.000399363 -0.000264901 15 1 -0.000043723 -0.000004861 -0.000089386 16 1 0.000011208 -0.000033213 0.000107491 17 6 0.000093358 0.000000933 -0.000009771 18 1 -0.000035587 -0.000014280 -0.000036792 19 1 -0.000038420 0.000027469 -0.000034693 ------------------------------------------------------------------- Cartesian Forces: Max 0.000829948 RMS 0.000308354 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000784066 RMS 0.000153445 Search for a local minimum. Step number 49 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 38 39 40 41 42 44 45 46 47 48 49 DE= -1.82D-06 DEPred=-1.92D-06 R= 9.50D-01 TightC=F SS= 1.41D+00 RLast= 5.95D-02 DXNew= 1.7266D+00 1.7850D-01 Trust test= 9.50D-01 RLast= 5.95D-02 DXMaxT set to 1.03D+00 ITU= 1 0 1 0 -1 0 0 0 0 0 0 0 1 1 0 0 0 0 0 0 ITU= 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00007 0.00050 0.00071 0.00091 0.00200 Eigenvalues --- 0.00351 0.00911 0.01253 0.01634 0.01770 Eigenvalues --- 0.01954 0.02093 0.02292 0.02612 0.02810 Eigenvalues --- 0.02838 0.02937 0.03027 0.06735 0.08325 Eigenvalues --- 0.09489 0.13040 0.14638 0.15820 0.15878 Eigenvalues --- 0.15999 0.16005 0.16020 0.16644 0.17604 Eigenvalues --- 0.20792 0.24570 0.27134 0.31447 0.34116 Eigenvalues --- 0.34709 0.34746 0.34847 0.34960 0.35925 Eigenvalues --- 0.35975 0.36003 0.36221 0.37456 0.40224 Eigenvalues --- 0.47154 0.53420 0.56471 0.62058 0.80051 Eigenvalues --- 1.08449 Eigenvalue 1 is 7.31D-05 Eigenvector: R5 D2 D9 D1 D12 1 0.40325 0.29982 0.27534 0.27351 0.26899 D5 D7 D8 D6 A2 1 0.25262 0.24860 0.20768 0.18093 -0.17212 En-DIIS/RFO-DIIS IScMMF= 0 using points: 49 48 47 46 45 RFO step: Lambda=-3.02232262D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.39184 -0.14688 -0.01491 -0.42285 0.19279 Iteration 1 RMS(Cart)= 0.04096799 RMS(Int)= 0.00111712 Iteration 2 RMS(Cart)= 0.00097728 RMS(Int)= 0.00039424 Iteration 3 RMS(Cart)= 0.00000064 RMS(Int)= 0.00039424 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77175 0.00078 0.00001 -0.00005 0.00026 2.77201 R2 2.77148 -0.00032 -0.00010 -0.00001 -0.00011 2.77136 R3 6.17906 -0.00008 -0.02076 -0.00001 -0.02155 6.15751 R4 6.29139 0.00001 0.02019 0.00344 0.02356 6.31495 R5 7.51223 0.00004 0.09164 0.01915 0.11107 7.62330 R6 6.98933 -0.00004 -0.02069 0.00363 -0.01668 6.97265 R7 7.16130 0.00003 -0.03336 -0.01321 -0.04662 7.11468 R8 2.56206 0.00034 0.00004 -0.00021 -0.00015 2.56191 R9 2.73928 0.00019 0.00035 0.00005 0.00057 2.73985 R10 2.05371 0.00004 0.00002 0.00000 0.00003 2.05373 R11 2.76181 0.00034 -0.00002 -0.00020 -0.00035 2.76146 R12 2.05461 0.00001 -0.00001 0.00001 0.00000 2.05461 R13 2.82967 -0.00017 0.00016 0.00023 0.00025 2.82992 R14 2.55685 -0.00033 0.00003 0.00000 0.00002 2.55688 R15 2.76325 -0.00013 0.00023 0.00006 0.00027 2.76352 R16 2.55560 0.00005 -0.00005 0.00003 -0.00003 2.55557 R17 2.55486 0.00036 -0.00014 -0.00002 -0.00003 2.55484 R18 2.05419 0.00001 0.00004 0.00001 0.00005 2.05425 R19 2.05194 -0.00005 0.00000 0.00000 0.00001 2.05195 R20 2.04999 0.00002 -0.00002 0.00000 -0.00002 2.04996 R21 2.05240 0.00000 -0.00004 0.00001 -0.00003 2.05237 R22 2.05219 0.00001 0.00000 0.00002 0.00002 2.05220 R23 2.05010 0.00001 -0.00001 0.00000 -0.00002 2.05008 A1 2.06697 0.00009 0.00010 0.00015 0.00032 2.06729 A2 2.00515 -0.00010 -0.03509 -0.01134 -0.04690 1.95825 A3 1.52831 0.00011 -0.00171 -0.00224 -0.00270 1.52562 A4 1.87151 0.00015 0.01061 0.00237 0.01288 1.88440 A5 1.81909 0.00010 0.02767 0.00947 0.03656 1.85565 A6 0.66754 0.00009 -0.00839 -0.00185 -0.01037 0.65717 A7 1.79152 -0.00001 0.01456 0.00550 0.02033 1.81185 A8 1.51411 -0.00011 -0.02819 -0.00578 -0.03461 1.47950 A9 2.11488 0.00018 0.02844 0.01023 0.03786 2.15274 A10 1.15292 -0.00020 -0.01861 -0.00137 -0.01861 1.13431 A11 2.10963 -0.00030 -0.00013 0.00036 0.00000 2.10963 A12 2.09756 0.00000 0.00070 -0.00012 0.00045 2.09801 A13 2.07599 0.00031 -0.00055 -0.00023 -0.00045 2.07554 A14 1.53633 0.00018 -0.01647 -0.00562 -0.02217 1.51416 A15 2.18292 0.00003 0.02661 0.00424 0.02968 2.21260 A16 1.21623 0.00004 -0.02791 -0.01031 -0.03770 1.17853 A17 2.13048 -0.00001 0.00029 -0.00010 0.00006 2.13054 A18 2.10318 -0.00009 -0.00070 0.00010 -0.00093 2.10225 A19 2.04919 0.00010 0.00040 0.00000 0.00088 2.05007 A20 1.82370 0.00009 0.00725 0.00371 0.01073 1.83443 A21 1.86068 0.00001 0.01497 0.00084 0.01597 1.87665 A22 2.03762 0.00021 0.00005 -0.00010 0.00045 2.03807 A23 2.08219 0.00004 -0.00003 -0.00018 -0.00051 2.08168 A24 2.16308 -0.00025 0.00006 0.00029 0.00014 2.16321 A25 2.04270 -0.00011 0.00007 0.00017 -0.00006 2.04265 A26 2.15698 0.00003 0.00020 -0.00006 0.00029 2.15727 A27 2.08303 0.00008 -0.00026 -0.00012 -0.00023 2.08280 A28 2.13413 0.00009 0.00016 -0.00013 0.00005 2.13418 A29 2.04501 -0.00011 -0.00011 0.00000 -0.00011 2.04489 A30 2.10352 0.00002 -0.00002 0.00013 0.00011 2.10363 A31 2.09988 0.00013 -0.00006 -0.00019 -0.00005 2.09983 A32 2.07779 -0.00006 -0.00016 0.00004 -0.00022 2.07758 A33 2.10549 -0.00007 0.00022 0.00015 0.00027 2.10576 A34 2.14345 0.00004 0.00023 -0.00001 0.00022 2.14366 A35 2.10734 -0.00009 -0.00001 0.00000 -0.00002 2.10733 A36 2.03236 0.00005 -0.00022 0.00002 -0.00020 2.03216 A37 2.10663 -0.00001 0.00000 0.00004 0.00003 2.10667 A38 2.14423 -0.00002 0.00027 -0.00001 0.00026 2.14449 A39 2.03219 0.00004 -0.00027 -0.00003 -0.00030 2.03189 D1 0.46881 0.00028 0.05089 0.02002 0.07046 0.53927 D2 -1.60730 -0.00002 0.05644 0.02123 0.07789 -1.52940 D3 -1.57017 0.00033 -0.00516 -0.00112 -0.00714 -1.57731 D4 2.63692 0.00004 0.00040 0.00009 0.00029 2.63720 D5 -2.74662 0.00007 0.04625 0.01903 0.06468 -2.68194 D6 2.49303 0.00017 0.03462 0.01501 0.04830 2.54133 D7 -1.47325 -0.00006 0.04866 0.01828 0.06607 -1.40718 D8 0.20272 0.00005 0.03708 0.01530 0.05285 0.25558 D9 2.51963 -0.00019 0.05111 0.01857 0.07062 2.59025 D10 1.37028 0.00018 -0.01309 -0.00435 -0.01801 1.35227 D11 -2.59600 -0.00006 0.00095 -0.00108 -0.00025 -2.59624 D12 1.42472 0.00004 0.05399 0.01907 0.07339 1.49811 D13 -0.00384 0.00013 -0.00361 -0.00064 -0.00427 -0.00811 D14 3.10932 0.00022 -0.00368 -0.00049 -0.00419 3.10513 D15 3.14063 0.00025 -0.00599 -0.00190 -0.00777 3.13286 D16 -0.02940 0.00034 -0.00606 -0.00175 -0.00769 -0.03708 D17 1.56581 -0.00014 0.02878 0.00528 0.03454 1.60035 D18 -1.58277 -0.00008 0.02902 0.00538 0.03503 -1.54774 D19 1.83252 -0.00017 0.01479 -0.00107 0.01273 1.84525 D20 -1.31606 -0.00011 0.01503 -0.00097 0.01321 -1.30285 D21 0.05563 -0.00007 0.00162 0.00033 0.00188 0.05751 D22 -3.09295 -0.00001 0.00186 0.00042 0.00236 -3.09059 D23 -3.08881 -0.00019 0.00398 0.00158 0.00534 -3.08347 D24 0.04580 -0.00013 0.00422 0.00167 0.00582 0.05162 D25 -1.76630 -0.00006 -0.01923 -0.01109 -0.03082 -1.79712 D26 1.35001 -0.00007 -0.01604 -0.01068 -0.02727 1.32274 D27 -0.10907 -0.00010 0.00451 0.00057 0.00523 -0.10384 D28 3.00723 -0.00011 0.00771 0.00099 0.00878 3.01601 D29 3.06012 -0.00019 0.00459 0.00042 0.00517 3.06529 D30 -0.10676 -0.00020 0.00779 0.00084 0.00873 -0.09804 D31 -0.81713 -0.00007 0.02101 0.00431 0.02563 -0.79149 D32 2.35791 -0.00008 0.02062 0.00447 0.02545 2.38336 D33 0.16880 0.00000 -0.00345 -0.00018 -0.00387 0.16493 D34 -2.93935 -0.00002 -0.00384 -0.00003 -0.00405 -2.94340 D35 -2.94621 0.00001 -0.00680 -0.00061 -0.00759 -2.95380 D36 0.22882 -0.00001 -0.00719 -0.00046 -0.00777 0.22105 D37 -2.07741 0.00008 -0.02551 -0.00661 -0.03221 -2.10963 D38 1.05417 0.00008 -0.02545 -0.00647 -0.03201 1.02216 D39 -3.07949 0.00005 -0.00412 -0.00075 -0.00480 -3.08429 D40 0.05209 0.00004 -0.00405 -0.00062 -0.00460 0.04749 D41 0.03488 0.00004 -0.00069 -0.00031 -0.00098 0.03391 D42 -3.11672 0.00004 -0.00062 -0.00018 -0.00077 -3.11749 D43 -0.12733 0.00007 0.00173 -0.00009 0.00184 -0.12550 D44 3.04879 0.00001 0.00063 -0.00013 0.00057 3.04937 D45 2.98230 0.00008 0.00211 -0.00024 0.00202 2.98431 D46 -0.12476 0.00003 0.00101 -0.00027 0.00075 -0.12401 D47 -3.11966 0.00005 -0.00158 -0.00013 -0.00176 -3.12141 D48 0.03949 -0.00004 -0.00094 -0.00017 -0.00114 0.03835 D49 0.05611 0.00003 -0.00200 0.00002 -0.00194 0.05417 D50 -3.06792 -0.00005 -0.00135 -0.00002 -0.00133 -3.06925 D51 0.01471 -0.00004 -0.00072 0.00004 -0.00069 0.01402 D52 -3.11978 -0.00010 -0.00097 -0.00005 -0.00118 -3.12097 D53 3.12063 0.00002 0.00041 0.00008 0.00061 3.12124 D54 -0.01386 -0.00004 0.00017 -0.00002 0.00012 -0.01374 Item Value Threshold Converged? Maximum Force 0.000784 0.000450 NO RMS Force 0.000153 0.000300 YES Maximum Displacement 0.257243 0.001800 NO RMS Displacement 0.040900 0.001200 NO Predicted change in Energy=-4.450759D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.344534 0.467487 -0.783001 2 8 0 -3.307357 1.129081 0.104136 3 8 0 -2.532756 -0.956131 -1.080714 4 6 0 -0.331930 -0.450534 1.609468 5 6 0 0.233992 0.747886 1.324063 6 6 0 1.451685 0.860071 0.524039 7 6 0 2.129560 -0.420071 0.144154 8 6 0 1.407854 -1.661690 0.420042 9 6 0 0.250136 -1.684089 1.117884 10 1 0 -1.233554 -0.499287 2.214288 11 1 0 -0.226928 1.670703 1.667698 12 1 0 1.857219 -2.586066 0.066064 13 1 0 -0.253967 -2.623503 1.323895 14 6 0 1.886792 2.085340 0.149717 15 1 0 2.752835 2.232695 -0.486705 16 1 0 1.366786 2.982053 0.473816 17 6 0 3.367945 -0.479551 -0.395956 18 1 0 3.807569 -1.433642 -0.671258 19 1 0 3.980144 0.400268 -0.563428 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.466884 0.000000 3 O 1.466543 2.520315 0.000000 4 C 3.258412 3.689766 3.512313 0.000000 5 C 3.341727 3.764928 4.042465 1.355704 0.000000 6 C 4.034075 4.785098 4.663646 2.465183 1.461301 7 C 4.654556 5.653453 4.850242 2.864787 2.519819 8 C 4.478964 5.488298 4.275335 2.430737 2.828650 9 C 3.869749 4.647296 3.620531 1.449867 2.440752 10 H 3.339561 3.377126 3.571228 1.086788 2.121704 11 H 3.455128 3.496729 4.446444 2.124632 1.087255 12 H 5.263062 6.362123 4.821168 3.425633 3.915694 13 H 4.285289 4.989277 3.708794 2.193040 3.406518 14 C 4.625098 5.281637 5.504263 3.672092 2.428913 15 H 5.402492 6.188132 6.201526 4.594501 3.439202 16 H 4.655806 5.041605 5.756065 3.994747 2.645307 17 C 5.803370 6.884580 5.959387 4.208521 3.779779 18 H 6.440121 7.602037 6.371452 4.827388 4.637977 19 H 6.328845 7.354215 6.672726 4.902992 4.209171 6 7 8 9 10 6 C 0.000000 7 C 1.497528 0.000000 8 C 2.524285 1.462392 0.000000 9 C 2.875608 2.465386 1.351960 0.000000 10 H 3.451855 3.949970 3.398166 2.192531 0.000000 11 H 2.186966 3.499365 3.915865 3.432858 2.453755 12 H 3.500008 2.184446 1.087060 2.121934 4.303764 13 H 3.960341 3.453708 2.122188 1.085844 2.502935 14 C 1.353041 2.517151 3.787174 4.221917 4.547450 15 H 2.144456 2.797074 4.218696 4.917256 5.536279 16 H 2.124274 3.502135 4.644236 4.840931 4.680891 17 C 2.512574 1.352352 2.430074 3.669245 5.290327 18 H 3.498578 2.123191 2.646049 3.989873 5.883223 19 H 2.790539 2.144362 3.440284 4.591766 5.975579 11 12 13 14 15 11 H 0.000000 12 H 5.002897 0.000000 13 H 4.308031 2.457772 0.000000 14 C 2.635147 4.672248 5.304219 0.000000 15 H 3.719715 4.932356 5.991810 1.084794 0.000000 16 H 2.384307 5.604528 5.896756 1.086066 1.845338 17 C 4.669622 2.633090 4.546720 3.011684 2.782602 18 H 5.602218 2.382350 4.678940 4.092264 3.819496 19 H 4.928629 3.717696 5.534697 2.780318 2.206799 16 17 18 19 16 H 0.000000 17 C 4.091924 0.000000 18 H 5.173682 1.085979 0.000000 19 H 3.817215 1.084857 1.845166 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 16 0 2.361340 -0.274421 -0.624952 2 8 0 3.254837 -0.808888 0.408371 3 8 0 2.468015 1.145917 -0.974247 4 6 0 -0.007569 0.565419 1.448736 5 6 0 -0.432055 -0.689682 1.161564 6 6 0 -1.524851 -0.943971 0.225330 7 6 0 -2.252042 0.253370 -0.303968 8 6 0 -1.675915 1.564828 -0.009442 9 6 0 -0.622031 1.720005 0.823051 10 1 0 0.802819 0.720101 2.156163 11 1 0 0.055871 -1.552220 1.608866 12 1 0 -2.151232 2.429490 -0.465660 13 1 0 -0.227244 2.708429 1.038037 14 6 0 -1.806523 -2.218094 -0.132427 15 1 0 -2.569609 -2.469128 -0.861440 16 1 0 -1.259860 -3.050280 0.301355 17 6 0 -3.412441 0.179418 -0.994519 18 1 0 -3.890571 1.077944 -1.373193 19 1 0 -3.923880 -0.757585 -1.187831 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5850905 0.5595485 0.5004457 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 644.3801783371 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= 5.03D-04 NBF= 185 NBsUse= 185 1.00D-06 EigRej= -1.00D+00 NBFU= 185 Initial guess from the checkpoint file: "H:\Trans_states_complab\tut_ex3_xyl_chel\extra_endo_reactants_B3LYPmin.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999974 -0.006571 0.001205 0.002628 Ang= -0.82 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) = -858.197668499 A.U. after 14 cycles NFock= 14 Conv=0.42D-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 16 0.000617826 -0.000644824 -0.000453733 2 8 -0.000295975 0.000326790 0.000373561 3 8 -0.000180823 0.000280719 0.000046955 4 6 -0.000618422 -0.000727530 0.000743626 5 6 -0.000435232 0.000279740 -0.000410656 6 6 0.000126792 0.000131374 0.000043802 7 6 0.000198921 0.000119431 -0.000004281 8 6 0.000063273 0.000166833 -0.000280002 9 6 0.000440498 0.000195540 0.000181471 10 1 -0.000500059 0.000283699 -0.000646467 11 1 0.000451572 -0.000035957 0.000682300 12 1 0.000071253 0.000025662 0.000018498 13 1 0.000105818 0.000022553 0.000119134 14 6 -0.000014869 -0.000389685 -0.000323640 15 1 -0.000056342 0.000002843 -0.000115347 16 1 0.000017380 -0.000042617 0.000131277 17 6 0.000109654 -0.000007631 -0.000003308 18 1 -0.000056699 -0.000015133 -0.000048574 19 1 -0.000044566 0.000028194 -0.000054615 ------------------------------------------------------------------- Cartesian Forces: Max 0.000743626 RMS 0.000312997 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000577967 RMS 0.000152104 Search for a local minimum. Step number 50 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 45 46 47 48 49 50 DE= -9.91D-06 DEPred=-4.45D-06 R= 2.23D+00 TightC=F SS= 1.41D+00 RLast= 2.65D-01 DXNew= 1.7266D+00 7.9432D-01 Trust test= 2.23D+00 RLast= 2.65D-01 DXMaxT set to 1.03D+00 ITU= 1 1 0 1 0 -1 0 0 0 0 0 0 0 1 1 0 0 0 0 0 ITU= 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00002 0.00056 0.00070 0.00094 0.00213 Eigenvalues --- 0.00363 0.00889 0.01256 0.01627 0.01770 Eigenvalues --- 0.01949 0.02083 0.02304 0.02583 0.02809 Eigenvalues --- 0.02838 0.02920 0.03023 0.06302 0.08187 Eigenvalues --- 0.09489 0.13303 0.14939 0.15814 0.15946 Eigenvalues --- 0.15998 0.16005 0.16050 0.16821 0.17800 Eigenvalues --- 0.20626 0.23294 0.27278 0.31089 0.33493 Eigenvalues --- 0.34716 0.34754 0.34838 0.34970 0.35729 Eigenvalues --- 0.35948 0.35998 0.36094 0.36506 0.39728 Eigenvalues --- 0.47262 0.53860 0.56489 0.60096 0.76536 Eigenvalues --- 0.90556 Eigenvalue 1 is 1.83D-05 Eigenvector: R5 D2 D1 D12 D9 1 -0.36404 -0.30503 -0.27566 -0.27494 -0.27308 D5 D7 R7 D8 A2 1 -0.25075 -0.24310 0.23169 -0.20450 0.18190 En-DIIS/RFO-DIIS IScMMF= 0 using points: 50 49 48 47 46 RFO step: Lambda=-4.36370454D-06. DidBck=T Rises=F RFO-DIIS coefs: -1.30708 2.32215 -0.10917 0.72065 -0.62655 Iteration 1 RMS(Cart)= 0.01744815 RMS(Int)= 0.00038172 Iteration 2 RMS(Cart)= 0.00017979 RMS(Int)= 0.00032493 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00032493 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77201 0.00058 -0.00077 0.00092 0.00035 2.77236 R2 2.77136 -0.00026 0.00104 -0.00186 -0.00083 2.77054 R3 6.15751 -0.00008 0.00234 -0.01048 -0.00885 6.14865 R4 6.31495 0.00001 -0.01515 0.01331 -0.00189 6.31306 R5 7.62330 0.00004 -0.07152 0.09782 0.02657 7.64986 R6 6.97265 -0.00005 0.00057 -0.01432 -0.01337 6.95928 R7 7.11468 0.00000 0.03856 -0.07670 -0.03819 7.07649 R8 2.56191 0.00035 0.00033 -0.00054 -0.00024 2.56167 R9 2.73985 0.00010 -0.00040 0.00067 0.00042 2.74027 R10 2.05373 0.00004 0.00006 -0.00011 -0.00004 2.05369 R11 2.76146 0.00037 0.00048 -0.00065 -0.00033 2.76113 R12 2.05461 -0.00001 -0.00008 0.00016 0.00008 2.05470 R13 2.82992 -0.00017 -0.00028 0.00033 -0.00008 2.82984 R14 2.55688 -0.00032 0.00048 -0.00081 -0.00033 2.55655 R15 2.76352 -0.00014 0.00001 0.00013 0.00013 2.76365 R16 2.55557 0.00005 0.00012 -0.00032 -0.00020 2.55538 R17 2.55484 0.00030 0.00001 -0.00025 -0.00011 2.55472 R18 2.05425 0.00000 -0.00007 0.00013 0.00006 2.05431 R19 2.05195 -0.00005 -0.00003 0.00006 0.00003 2.05198 R20 2.04996 0.00002 0.00009 -0.00016 -0.00008 2.04989 R21 2.05237 0.00000 -0.00003 0.00006 0.00002 2.05239 R22 2.05220 0.00000 -0.00002 0.00005 0.00003 2.05224 R23 2.05008 0.00001 0.00002 -0.00004 -0.00001 2.05007 A1 2.06729 0.00001 -0.00039 0.00094 0.00059 2.06788 A2 1.95825 -0.00006 0.03557 -0.05702 -0.02192 1.93633 A3 1.52562 0.00010 0.00779 -0.01034 -0.00165 1.52397 A4 1.88440 0.00015 -0.00217 0.00723 0.00493 1.88932 A5 1.85565 0.00014 -0.02093 0.03647 0.01518 1.87083 A6 0.65717 0.00010 0.00693 -0.00955 -0.00270 0.65447 A7 1.81185 0.00003 -0.01873 0.02815 0.00958 1.82142 A8 1.47950 -0.00016 0.02450 -0.03346 -0.00945 1.47006 A9 2.15274 0.00019 -0.03015 0.04814 0.01734 2.17008 A10 1.13431 -0.00023 0.00968 -0.01292 -0.00211 1.13220 A11 2.10963 -0.00029 0.00008 0.00035 0.00027 2.10990 A12 2.09801 -0.00004 0.00000 0.00082 0.00068 2.09869 A13 2.07554 0.00033 -0.00006 -0.00117 -0.00096 2.07459 A14 1.51416 0.00022 0.01677 -0.02765 -0.01089 1.50327 A15 2.21260 -0.00002 -0.01661 0.02636 0.00877 2.22137 A16 1.17853 0.00012 0.02798 -0.04657 -0.01822 1.16032 A17 2.13054 0.00000 -0.00003 -0.00025 -0.00043 2.13011 A18 2.10225 -0.00002 0.00065 -0.00079 -0.00040 2.10185 A19 2.05007 0.00002 -0.00068 0.00108 0.00080 2.05087 A20 1.83443 0.00008 -0.01072 0.01912 0.00814 1.84257 A21 1.87665 -0.00001 -0.00623 0.00674 0.00070 1.87735 A22 2.03807 0.00015 -0.00051 0.00007 0.00003 2.03810 A23 2.08168 0.00005 0.00026 0.00041 0.00032 2.08200 A24 2.16321 -0.00020 0.00022 -0.00042 -0.00034 2.16288 A25 2.04265 -0.00011 0.00011 0.00034 0.00016 2.04280 A26 2.15727 0.00006 -0.00015 -0.00051 -0.00051 2.15676 A27 2.08280 0.00005 0.00003 0.00013 0.00030 2.08310 A28 2.13418 0.00013 0.00001 -0.00062 -0.00060 2.13358 A29 2.04489 -0.00012 0.00016 -0.00010 0.00006 2.04495 A30 2.10363 0.00000 -0.00020 0.00072 0.00053 2.10416 A31 2.09983 0.00011 -0.00012 -0.00002 0.00002 2.09984 A32 2.07758 -0.00005 0.00008 -0.00031 -0.00030 2.07727 A33 2.10576 -0.00006 0.00004 0.00033 0.00029 2.10605 A34 2.14366 0.00006 -0.00019 -0.00006 -0.00025 2.14341 A35 2.10733 -0.00011 0.00022 0.00003 0.00025 2.10757 A36 2.03216 0.00005 -0.00003 0.00004 0.00000 2.03216 A37 2.10667 -0.00003 0.00005 0.00036 0.00041 2.10708 A38 2.14449 -0.00001 -0.00011 -0.00020 -0.00032 2.14418 A39 2.03189 0.00005 0.00007 -0.00018 -0.00012 2.03177 D1 0.53927 0.00032 -0.05326 0.08456 0.03098 0.57025 D2 -1.52940 0.00002 -0.05891 0.09263 0.03392 -1.49548 D3 -1.57731 0.00031 0.00507 -0.00654 -0.00216 -1.57947 D4 2.63720 0.00001 -0.00058 0.00154 0.00077 2.63798 D5 -2.68194 0.00008 -0.05032 0.07933 0.02852 -2.65342 D6 2.54133 0.00013 -0.03320 0.05189 0.01754 2.55887 D7 -1.40718 -0.00008 -0.04513 0.06922 0.02333 -1.38386 D8 0.25558 0.00006 -0.04320 0.06399 0.02110 0.27668 D9 2.59025 -0.00015 -0.05513 0.08133 0.02689 2.61714 D10 1.35227 0.00013 0.01469 -0.02392 -0.00967 1.34260 D11 -2.59624 -0.00007 0.00277 -0.00659 -0.00388 -2.60013 D12 1.49811 0.00002 -0.05233 0.08237 0.03021 1.52831 D13 -0.00811 0.00019 0.00199 -0.00343 -0.00145 -0.00956 D14 3.10513 0.00028 -0.00100 -0.00151 -0.00252 3.10261 D15 3.13286 0.00032 0.00313 -0.00750 -0.00427 3.12859 D16 -0.03708 0.00042 0.00014 -0.00559 -0.00534 -0.04243 D17 1.60035 -0.00017 -0.01988 0.03052 0.01102 1.61137 D18 -1.54774 -0.00009 -0.01989 0.03068 0.01130 -1.53644 D19 1.84525 -0.00022 -0.00169 0.00352 0.00100 1.84625 D20 -1.30285 -0.00014 -0.00170 0.00368 0.00129 -1.30156 D21 0.05751 -0.00012 -0.00040 0.00273 0.00226 0.05976 D22 -3.09059 -0.00004 -0.00041 0.00289 0.00254 -3.08805 D23 -3.08347 -0.00025 -0.00152 0.00675 0.00504 -3.07844 D24 0.05162 -0.00017 -0.00153 0.00691 0.00532 0.05694 D25 -1.79712 -0.00007 0.02962 -0.04953 -0.02036 -1.81747 D26 1.32274 -0.00009 0.02765 -0.04672 -0.01957 1.30317 D27 -0.10384 -0.00013 -0.00358 0.00192 -0.00154 -0.10539 D28 3.01601 -0.00016 -0.00555 0.00473 -0.00075 3.01526 D29 3.06529 -0.00022 -0.00069 0.00009 -0.00047 3.06482 D30 -0.09804 -0.00025 -0.00267 0.00289 0.00031 -0.09773 D31 -0.79149 -0.00008 -0.01420 0.02567 0.01177 -0.77972 D32 2.38336 -0.00010 -0.01384 0.02707 0.01359 2.39695 D33 0.16493 -0.00001 0.00362 0.00031 0.00372 0.16866 D34 -2.94340 -0.00003 0.00398 0.00172 0.00555 -2.93785 D35 -2.95380 0.00001 0.00570 -0.00265 0.00289 -2.95092 D36 0.22105 -0.00001 0.00607 -0.00125 0.00471 0.22576 D37 -2.10963 0.00010 0.02354 -0.03524 -0.01172 -2.12134 D38 1.02216 0.00010 0.02312 -0.03499 -0.01188 1.01027 D39 -3.08429 0.00007 0.00377 -0.00407 -0.00028 -3.08457 D40 0.04749 0.00006 0.00335 -0.00382 -0.00044 0.04705 D41 0.03391 0.00005 0.00162 -0.00104 0.00058 0.03448 D42 -3.11749 0.00004 0.00120 -0.00079 0.00041 -3.11709 D43 -0.12550 0.00008 -0.00233 -0.00091 -0.00306 -0.12855 D44 3.04937 0.00002 -0.00154 -0.00118 -0.00265 3.04672 D45 2.98431 0.00011 -0.00269 -0.00226 -0.00481 2.97950 D46 -0.12401 0.00005 -0.00189 -0.00254 -0.00441 -0.12842 D47 -3.12141 0.00007 0.00099 -0.00176 -0.00080 -3.12221 D48 0.03835 -0.00005 0.00095 -0.00020 0.00071 0.03906 D49 0.05417 0.00005 0.00136 -0.00033 0.00107 0.05523 D50 -3.06925 -0.00007 0.00132 0.00123 0.00258 -3.06667 D51 0.01402 -0.00003 0.00062 -0.00049 0.00012 0.01413 D52 -3.12097 -0.00011 0.00063 -0.00065 -0.00017 -3.12114 D53 3.12124 0.00003 -0.00019 -0.00023 -0.00031 3.12093 D54 -0.01374 -0.00005 -0.00018 -0.00039 -0.00060 -0.01434 Item Value Threshold Converged? Maximum Force 0.000578 0.000450 NO RMS Force 0.000152 0.000300 YES Maximum Displacement 0.099587 0.001800 NO RMS Displacement 0.017431 0.001200 NO Predicted change in Energy=-2.386687D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.363547 0.465549 -0.775186 2 8 0 -3.294754 1.161896 0.119382 3 8 0 -2.585455 -0.958464 -1.044275 4 6 0 -0.333468 -0.455474 1.594885 5 6 0 0.230527 0.744150 1.311348 6 6 0 1.452267 0.858345 0.518126 7 6 0 2.136652 -0.420426 0.145530 8 6 0 1.415729 -1.663754 0.416073 9 6 0 0.253745 -1.688161 1.106607 10 1 0 -1.236106 -0.507164 2.197905 11 1 0 -0.235872 1.665863 1.650664 12 1 0 1.869377 -2.587077 0.064723 13 1 0 -0.250511 -2.628261 1.309171 14 6 0 1.886156 2.083814 0.143677 15 1 0 2.755570 2.231866 -0.487900 16 1 0 1.361837 2.979961 0.462391 17 6 0 3.380695 -0.476765 -0.381496 18 1 0 3.826226 -1.429596 -0.651691 19 1 0 3.992424 0.404718 -0.541732 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.467071 0.000000 3 O 1.466106 2.520541 0.000000 4 C 3.253727 3.682691 3.505653 0.000000 5 C 3.340727 3.744717 4.046926 1.355575 0.000000 6 C 4.048133 4.773401 4.695220 2.464626 1.461126 7 C 4.678083 5.657261 4.899328 2.864150 2.519659 8 C 4.498439 5.500998 4.317351 2.430890 2.829174 9 C 3.876832 4.657176 3.635905 1.450086 2.441023 10 H 3.325141 3.368094 3.540642 1.086766 2.121977 11 H 3.442746 3.457682 4.435124 2.124313 1.087298 12 H 5.285983 6.381696 4.871117 3.426026 3.916245 13 H 4.287322 5.004829 3.711994 2.193061 3.406547 14 C 4.639296 5.262353 5.537327 3.671610 2.428839 15 H 5.422892 6.174144 6.246143 4.593686 3.438958 16 H 4.661796 5.010675 5.776014 3.994849 2.645645 17 C 5.834318 6.891859 6.022147 4.207321 3.778877 18 H 6.474574 7.617003 6.440942 4.826911 4.637644 19 H 6.360547 7.356178 6.736416 4.900857 4.207253 6 7 8 9 10 6 C 0.000000 7 C 1.497486 0.000000 8 C 2.524427 1.462460 0.000000 9 C 2.875318 2.464986 1.351902 0.000000 10 H 3.451611 3.949084 3.397772 2.192109 0.000000 11 H 2.187360 3.499557 3.916420 3.432957 2.453973 12 H 3.500070 2.184569 1.087092 2.122225 4.303548 13 H 3.960003 3.453569 2.122322 1.085861 2.502059 14 C 1.352866 2.516738 3.786789 4.221350 4.547696 15 H 2.144119 2.796238 4.217606 4.916115 5.536182 16 H 2.124274 3.501909 4.644259 4.840892 4.682025 17 C 2.512105 1.352248 2.430258 3.668753 5.288581 18 H 3.498403 2.123357 2.646780 3.990124 5.882030 19 H 2.789529 2.144080 3.440251 4.590739 5.972827 11 12 13 14 15 11 H 0.000000 12 H 5.003477 0.000000 13 H 4.307706 2.458510 0.000000 14 C 2.636039 4.671589 5.303525 0.000000 15 H 3.720557 4.930816 5.990561 1.084753 0.000000 16 H 2.385692 5.604253 5.896512 1.086079 1.845316 17 C 4.669057 2.633745 4.546752 3.010983 2.781867 18 H 5.602084 2.383751 4.679910 4.091519 3.818302 19 H 4.927025 3.718327 5.534194 2.779480 2.207073 16 17 18 19 16 H 0.000000 17 C 4.091074 0.000000 18 H 5.172869 1.085997 0.000000 19 H 3.815772 1.084850 1.845107 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 16 0 2.372775 -0.268975 -0.625499 2 8 0 3.240600 -0.837565 0.411748 3 8 0 2.506818 1.155451 -0.945668 4 6 0 -0.005360 0.573405 1.429156 5 6 0 -0.427794 -0.683612 1.148014 6 6 0 -1.527865 -0.942879 0.221993 7 6 0 -2.264975 0.251090 -0.301048 8 6 0 -1.689409 1.565063 -0.016466 9 6 0 -0.628194 1.724962 0.805662 10 1 0 0.808005 0.733216 2.131976 11 1 0 0.068132 -1.543387 1.591930 12 1 0 -2.171368 2.427035 -0.470875 13 1 0 -0.233139 2.714726 1.013972 14 6 0 -1.808220 -2.218090 -0.132245 15 1 0 -2.577155 -2.472098 -0.853984 16 1 0 -1.254601 -3.048177 0.296743 17 6 0 -3.434348 0.171621 -0.975457 18 1 0 -3.920810 1.067377 -1.350109 19 1 0 -3.945808 -0.767528 -1.157960 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5944146 0.5570190 0.4963623 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 643.9790189767 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= 5.04D-04 NBF= 185 NBsUse= 185 1.00D-06 EigRej= -1.00D+00 NBFU= 185 Initial guess from the checkpoint file: "H:\Trans_states_complab\tut_ex3_xyl_chel\extra_endo_reactants_B3LYPmin.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000243 0.000374 0.000192 Ang= 0.06 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) = -858.197670648 A.U. after 13 cycles NFock= 13 Conv=0.50D-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 16 0.000630431 0.000011254 -0.000248033 2 8 -0.000175409 0.000155649 0.000212273 3 8 -0.000328848 -0.000197259 -0.000005382 4 6 -0.000566547 -0.001036179 0.000869248 5 6 -0.000552812 0.000331639 -0.000397346 6 6 0.000112318 0.000049240 0.000034194 7 6 0.000214071 0.000099463 0.000104638 8 6 0.000064300 0.000239663 -0.000375941 9 6 0.000393641 0.000245958 0.000209925 10 1 -0.000606982 0.000372418 -0.000769799 11 1 0.000552099 -0.000039223 0.000720352 12 1 0.000053824 0.000028609 0.000046989 13 1 0.000141863 0.000017277 0.000156438 14 6 0.000010753 -0.000227559 -0.000383663 15 1 -0.000039125 0.000015488 -0.000148798 16 1 0.000018739 -0.000056837 0.000147856 17 6 0.000215005 -0.000023587 -0.000022376 18 1 -0.000090004 -0.000022167 -0.000062425 19 1 -0.000047318 0.000036154 -0.000088149 ------------------------------------------------------------------- Cartesian Forces: Max 0.001036179 RMS 0.000331677 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000478629 RMS 0.000162459 Search for a local minimum. Step number 51 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 45 47 48 49 50 51 DE= -2.15D-06 DEPred=-2.39D-06 R= 9.01D-01 TightC=F SS= 1.41D+00 RLast= 1.10D-01 DXNew= 1.7266D+00 3.3063D-01 Trust test= 9.01D-01 RLast= 1.10D-01 DXMaxT set to 1.03D+00 ITU= 1 1 1 0 1 0 -1 0 0 0 0 0 0 0 1 1 0 0 0 0 ITU= 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00004 0.00055 0.00064 0.00086 0.00229 Eigenvalues --- 0.00376 0.00935 0.01251 0.01610 0.01759 Eigenvalues --- 0.01949 0.02075 0.02299 0.02566 0.02807 Eigenvalues --- 0.02838 0.02912 0.03017 0.05000 0.07566 Eigenvalues --- 0.09520 0.13016 0.14751 0.15825 0.15872 Eigenvalues --- 0.15998 0.16005 0.16025 0.16709 0.17632 Eigenvalues --- 0.20468 0.21838 0.26785 0.29620 0.33234 Eigenvalues --- 0.34726 0.34750 0.34829 0.34933 0.35706 Eigenvalues --- 0.35949 0.35999 0.36088 0.36644 0.39799 Eigenvalues --- 0.47316 0.55266 0.56488 0.58562 0.74764 Eigenvalues --- 0.86250 Eigenvalue 1 is 4.29D-05 Eigenvector: R5 D2 D9 D1 D12 1 -0.36420 -0.30798 -0.27954 -0.27801 -0.27228 D5 D7 R7 D8 A2 1 -0.25129 -0.24524 0.20973 -0.20890 0.17511 En-DIIS/RFO-DIIS IScMMF= 0 using points: 51 50 49 48 47 RFO step: Lambda=-6.94064204D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.02579 0.00000 1.40539 -0.52167 0.09049 Iteration 1 RMS(Cart)= 0.01398056 RMS(Int)= 0.00042088 Iteration 2 RMS(Cart)= 0.00009921 RMS(Int)= 0.00040186 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00040186 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77236 0.00033 -0.00103 0.00062 -0.00079 2.77158 R2 2.77054 0.00024 0.00108 -0.00042 0.00067 2.77121 R3 6.14865 -0.00008 0.01995 -0.00884 0.01161 6.16026 R4 6.31306 -0.00001 -0.02791 0.01855 -0.00945 6.30361 R5 7.64986 0.00007 -0.12845 0.13501 0.00663 7.65650 R6 6.95928 -0.00006 0.01842 0.00004 0.01819 6.97746 R7 7.07649 0.00002 0.06296 -0.08720 -0.02415 7.05234 R8 2.56167 0.00044 0.00046 -0.00042 -0.00011 2.56156 R9 2.74027 0.00002 -0.00101 0.00038 -0.00079 2.73947 R10 2.05369 0.00006 0.00005 -0.00001 0.00004 2.05373 R11 2.76113 0.00045 0.00088 -0.00071 0.00008 2.76121 R12 2.05470 -0.00005 -0.00011 -0.00002 -0.00014 2.05456 R13 2.82984 -0.00014 -0.00012 0.00053 0.00057 2.83041 R14 2.55655 -0.00014 0.00044 -0.00016 0.00028 2.55683 R15 2.76365 -0.00013 -0.00030 0.00024 0.00000 2.76365 R16 2.55538 0.00014 0.00022 0.00000 0.00023 2.55560 R17 2.55472 0.00035 0.00002 -0.00001 -0.00009 2.55464 R18 2.05431 -0.00002 -0.00011 0.00007 -0.00005 2.05426 R19 2.05198 -0.00005 -0.00005 0.00006 0.00001 2.05199 R20 2.04989 0.00006 0.00012 -0.00002 0.00010 2.04999 R21 2.05239 -0.00001 -0.00001 0.00000 -0.00001 2.05239 R22 2.05224 0.00000 -0.00004 0.00003 -0.00001 2.05223 R23 2.05007 0.00002 0.00003 0.00000 0.00004 2.05011 A1 2.06788 -0.00009 -0.00100 0.00004 -0.00095 2.06693 A2 1.93633 0.00001 0.05928 -0.07092 -0.01157 1.92476 A3 1.52397 0.00011 0.00423 -0.01000 -0.00732 1.51665 A4 1.88932 0.00018 -0.01421 0.01176 -0.00250 1.88682 A5 1.87083 0.00018 -0.04352 0.04991 0.00723 1.87806 A6 0.65447 0.00013 0.01227 -0.01320 -0.00060 0.65387 A7 1.82142 0.00006 -0.02506 0.04158 0.01609 1.83752 A8 1.47006 -0.00021 0.03928 -0.04835 -0.00827 1.46179 A9 2.17008 0.00017 -0.04643 0.06549 0.01983 2.18991 A10 1.13220 -0.00027 0.01865 -0.01819 -0.00084 1.13136 A11 2.10990 -0.00030 0.00000 0.00042 0.00077 2.11068 A12 2.09869 -0.00009 -0.00082 0.00002 -0.00095 2.09774 A13 2.07459 0.00039 0.00082 -0.00045 0.00018 2.07476 A14 1.50327 0.00022 0.02763 -0.04120 -0.01337 1.48990 A15 2.22137 -0.00005 -0.03316 0.03429 0.00217 2.22354 A16 1.16032 0.00017 0.04698 -0.06452 -0.01817 1.14214 A17 2.13011 0.00002 0.00030 0.00003 0.00036 2.13047 A18 2.10185 0.00002 0.00144 -0.00088 0.00095 2.10280 A19 2.05087 -0.00004 -0.00174 0.00089 -0.00127 2.04960 A20 1.84257 0.00009 -0.01573 0.02588 0.01021 1.85278 A21 1.87735 -0.00004 -0.01501 0.00886 -0.00619 1.87117 A22 2.03810 0.00013 -0.00079 0.00032 -0.00081 2.03729 A23 2.08200 0.00005 0.00029 -0.00062 -0.00034 2.08166 A24 2.16288 -0.00018 0.00042 0.00037 0.00114 2.16402 A25 2.04280 -0.00015 0.00018 0.00010 0.00052 2.04332 A26 2.15676 0.00012 0.00012 0.00017 0.00018 2.15694 A27 2.08310 0.00002 -0.00026 -0.00025 -0.00063 2.08247 A28 2.13358 0.00020 0.00048 0.00000 0.00044 2.13402 A29 2.04495 -0.00014 0.00001 -0.00017 -0.00014 2.04481 A30 2.10416 -0.00006 -0.00052 0.00018 -0.00032 2.10384 A31 2.09984 0.00010 -0.00013 -0.00031 -0.00070 2.09914 A32 2.07727 -0.00003 0.00043 -0.00005 0.00050 2.07778 A33 2.10605 -0.00007 -0.00030 0.00036 0.00019 2.10624 A34 2.14341 0.00008 0.00006 0.00029 0.00035 2.14376 A35 2.10757 -0.00014 -0.00015 -0.00026 -0.00042 2.10715 A36 2.03216 0.00005 0.00009 -0.00002 0.00007 2.03223 A37 2.10708 -0.00007 -0.00034 -0.00009 -0.00042 2.10666 A38 2.14418 0.00001 0.00006 0.00026 0.00032 2.14450 A39 2.03177 0.00006 0.00030 -0.00017 0.00013 2.03190 D1 0.57025 0.00038 -0.08701 0.11192 0.02546 0.59571 D2 -1.49548 0.00003 -0.09597 0.12285 0.02692 -1.46856 D3 -1.57947 0.00032 0.00823 -0.00962 -0.00053 -1.58000 D4 2.63798 -0.00003 -0.00072 0.00131 0.00094 2.63891 D5 -2.65342 0.00009 -0.08057 0.10250 0.02251 -2.63091 D6 2.55887 0.00010 -0.05715 0.07019 0.01431 2.57318 D7 -1.38386 -0.00009 -0.07724 0.09521 0.01870 -1.36516 D8 0.27668 0.00007 -0.06480 0.08397 0.01853 0.29521 D9 2.61714 -0.00012 -0.08489 0.10898 0.02292 2.64006 D10 1.34260 0.00010 0.02325 -0.03269 -0.00877 1.33383 D11 -2.60013 -0.00008 0.00315 -0.00767 -0.00438 -2.60451 D12 1.52831 -0.00003 -0.08974 0.10795 0.01766 1.54598 D13 -0.00956 0.00021 0.00515 -0.00426 0.00093 -0.00863 D14 3.10261 0.00030 0.00520 -0.00272 0.00250 3.10511 D15 3.12859 0.00039 0.00994 -0.00832 0.00155 3.13015 D16 -0.04243 0.00048 0.01000 -0.00678 0.00313 -0.03930 D17 1.61137 -0.00019 -0.04070 0.03888 -0.00242 1.60895 D18 -1.53644 -0.00011 -0.04115 0.03890 -0.00296 -1.53940 D19 1.84625 -0.00026 -0.01277 0.00148 -0.01038 1.83587 D20 -1.30156 -0.00018 -0.01321 0.00150 -0.01092 -1.31248 D21 0.05976 -0.00013 -0.00378 0.00120 -0.00250 0.05726 D22 -3.08805 -0.00004 -0.00422 0.00122 -0.00304 -3.09109 D23 -3.07844 -0.00031 -0.00851 0.00521 -0.00312 -3.08156 D24 0.05694 -0.00022 -0.00895 0.00523 -0.00366 0.05328 D25 -1.81747 -0.00006 0.04290 -0.06629 -0.02316 -1.84063 D26 1.30317 -0.00009 0.03919 -0.06285 -0.02329 1.27988 D27 -0.10539 -0.00015 -0.00346 0.00598 0.00235 -0.10303 D28 3.01526 -0.00019 -0.00717 0.00943 0.00222 3.01748 D29 3.06482 -0.00024 -0.00356 0.00451 0.00079 3.06560 D30 -0.09773 -0.00027 -0.00727 0.00796 0.00065 -0.09707 D31 -0.77972 -0.00008 -0.03215 0.03080 -0.00157 -0.78130 D32 2.39695 -0.00012 -0.03325 0.02978 -0.00374 2.39321 D33 0.16866 -0.00001 0.00049 -0.00473 -0.00401 0.16464 D34 -2.93785 -0.00006 -0.00061 -0.00575 -0.00618 -2.94403 D35 -2.95092 0.00003 0.00439 -0.00834 -0.00385 -2.95477 D36 0.22576 -0.00002 0.00329 -0.00936 -0.00602 0.21974 D37 -2.12134 0.00010 0.03790 -0.04915 -0.01097 -2.13231 D38 1.01027 0.00010 0.03779 -0.04845 -0.01037 0.99990 D39 -3.08457 0.00009 0.00472 -0.00574 -0.00123 -3.08580 D40 0.04705 0.00008 0.00461 -0.00504 -0.00064 0.04641 D41 0.03448 0.00006 0.00071 -0.00203 -0.00140 0.03308 D42 -3.11709 0.00005 0.00060 -0.00134 -0.00081 -3.11789 D43 -0.12855 0.00008 0.00063 0.00208 0.00257 -0.12599 D44 3.04672 0.00002 0.00158 0.00164 0.00315 3.04986 D45 2.97950 0.00013 0.00169 0.00307 0.00465 2.98415 D46 -0.12842 0.00007 0.00264 0.00262 0.00524 -0.12318 D47 -3.12221 0.00010 0.00209 -0.00100 0.00112 -3.12109 D48 0.03906 -0.00006 0.00050 -0.00150 -0.00096 0.03810 D49 0.05523 0.00006 0.00096 -0.00205 -0.00112 0.05412 D50 -3.06667 -0.00011 -0.00062 -0.00255 -0.00320 -3.06987 D51 0.01413 -0.00003 0.00080 -0.00016 0.00063 0.01476 D52 -3.12114 -0.00012 0.00125 -0.00018 0.00117 -3.11997 D53 3.12093 0.00003 -0.00017 0.00029 0.00003 3.12096 D54 -0.01434 -0.00005 0.00028 0.00028 0.00057 -0.01377 Item Value Threshold Converged? Maximum Force 0.000479 0.000450 NO RMS Force 0.000162 0.000300 YES Maximum Displacement 0.073803 0.001800 NO RMS Displacement 0.013991 0.001200 NO Predicted change in Energy=-1.270139D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.371555 0.479315 -0.775740 2 8 0 -3.283302 1.200951 0.118148 3 8 0 -2.618291 -0.944937 -1.022987 4 6 0 -0.333903 -0.465484 1.586901 5 6 0 0.225120 0.736159 1.302336 6 6 0 1.450487 0.854806 0.515311 7 6 0 2.141725 -0.422257 0.148347 8 6 0 1.426778 -1.668431 0.421652 9 6 0 0.262199 -1.696914 1.107549 10 1 0 -1.240309 -0.518906 2.184127 11 1 0 -0.246493 1.656899 1.636822 12 1 0 1.887445 -2.590685 0.076765 13 1 0 -0.236784 -2.639167 1.313170 14 6 0 1.880506 2.082048 0.141661 15 1 0 2.753107 2.233970 -0.484671 16 1 0 1.349632 2.975750 0.456353 17 6 0 3.386129 -0.474650 -0.378540 18 1 0 3.835725 -1.426550 -0.645238 19 1 0 3.993275 0.409103 -0.543762 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.466655 0.000000 3 O 1.466460 2.519775 0.000000 4 C 3.259869 3.692315 3.501402 0.000000 5 C 3.335729 3.731937 4.039578 1.355518 0.000000 6 C 4.051643 4.763014 4.707482 2.464856 1.461167 7 C 4.694301 5.662740 4.929804 2.863570 2.519324 8 C 4.524809 5.523615 4.355802 2.429996 2.828717 9 C 3.901207 4.684774 3.660857 1.449667 2.441140 10 H 3.322195 3.376388 3.516520 1.086786 2.121373 11 H 3.423894 3.425853 4.412433 2.124768 1.087226 12 H 5.318905 6.412085 4.921341 3.425110 3.915768 13 H 4.318070 5.045380 3.741607 2.193002 3.406802 14 C 4.635774 5.238492 5.546009 3.671817 2.428763 15 H 5.424546 6.153758 6.264754 4.594354 3.439121 16 H 4.647308 4.972763 5.771018 3.994311 2.644992 17 C 5.849679 6.894610 6.057190 4.207336 3.779336 18 H 6.494588 7.626733 6.482975 4.826166 4.637545 19 H 6.369443 7.349402 6.765788 4.901948 4.208805 6 7 8 9 10 6 C 0.000000 7 C 1.497786 0.000000 8 C 2.525086 1.462461 0.000000 9 C 2.876465 2.465245 1.351855 0.000000 10 H 3.451436 3.948656 3.397216 2.191860 0.000000 11 H 2.186522 3.498861 3.915902 3.433214 2.453842 12 H 3.500666 2.184459 1.087067 2.121973 4.303032 13 H 3.961226 3.453810 2.122398 1.085866 2.502226 14 C 1.353016 2.517901 3.788186 4.222844 4.547100 15 H 2.144499 2.798222 4.220107 4.918500 5.536080 16 H 2.124159 3.502675 4.644951 4.841524 4.680344 17 C 2.512595 1.352368 2.429913 3.668969 5.288965 18 H 3.498688 2.123209 2.645710 3.989417 5.881771 19 H 2.790351 2.144391 3.440215 4.591630 5.974360 11 12 13 14 15 11 H 0.000000 12 H 5.002943 0.000000 13 H 4.308251 2.458332 0.000000 14 C 2.634461 4.673189 5.305207 0.000000 15 H 3.719051 4.933749 5.993258 1.084806 0.000000 16 H 2.383378 5.605223 5.897300 1.086076 1.845401 17 C 4.669167 2.632672 4.546704 3.012343 2.783631 18 H 5.601781 2.381657 4.678795 4.092963 3.820635 19 H 4.928242 3.717298 5.534758 2.780708 2.207181 16 17 18 19 16 H 0.000000 17 C 4.092630 0.000000 18 H 5.174399 1.085992 0.000000 19 H 3.817951 1.084870 1.845195 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 16 0 2.381040 -0.268497 -0.624212 2 8 0 3.236215 -0.847820 0.417007 3 8 0 2.527362 1.157292 -0.934407 4 6 0 -0.010298 0.601632 1.413217 5 6 0 -0.419365 -0.662516 1.144846 6 6 0 -1.522104 -0.942883 0.228128 7 6 0 -2.274622 0.238761 -0.301775 8 6 0 -1.714081 1.561722 -0.029084 9 6 0 -0.650773 1.741024 0.786230 10 1 0 0.806622 0.775719 2.108515 11 1 0 0.088083 -1.513230 1.593002 12 1 0 -2.209561 2.414436 -0.486352 13 1 0 -0.267921 2.737231 0.986480 14 6 0 -1.790349 -2.224798 -0.111565 15 1 0 -2.561394 -2.495074 -0.825177 16 1 0 -1.224317 -3.043960 0.322191 17 6 0 -3.443790 0.140780 -0.974339 18 1 0 -3.940683 1.028322 -1.354796 19 1 0 -3.943798 -0.805606 -1.151223 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5960556 0.5553787 0.4937356 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 643.5637911912 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= 5.03D-04 NBF= 185 NBsUse= 185 1.00D-06 EigRej= -1.00D+00 NBFU= 185 Initial guess from the checkpoint file: "H:\Trans_states_complab\tut_ex3_xyl_chel\extra_endo_reactants_B3LYPmin.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999986 0.004979 0.000496 -0.001819 Ang= 0.61 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) = -858.197689486 A.U. after 12 cycles NFock= 12 Conv=0.63D-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 16 0.000748498 -0.000806509 -0.000489626 2 8 -0.000390162 0.000511242 0.000499421 3 8 -0.000201435 0.000215787 -0.000042016 4 6 -0.000900336 -0.000783099 0.001041003 5 6 -0.000363088 0.000447150 -0.000463177 6 6 0.000115952 -0.000095643 0.000020936 7 6 0.000305830 0.000277271 -0.000127211 8 6 0.000171959 0.000192266 -0.000275482 9 6 0.000469972 0.000240399 0.000108818 10 1 -0.000551314 0.000303601 -0.000695799 11 1 0.000382368 -0.000075234 0.000750036 12 1 0.000082511 0.000026153 0.000010510 13 1 0.000101791 0.000040404 0.000111366 14 6 0.000055699 -0.000447025 -0.000338120 15 1 -0.000065968 0.000004544 -0.000130287 16 1 0.000032262 -0.000049622 0.000134334 17 6 0.000093555 -0.000011840 -0.000033302 18 1 -0.000042548 -0.000009816 -0.000037003 19 1 -0.000045547 0.000019971 -0.000044403 ------------------------------------------------------------------- Cartesian Forces: Max 0.001041003 RMS 0.000372364 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000809928 RMS 0.000190167 Search for a local minimum. Step number 52 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 45 47 48 49 50 51 52 DE= -1.88D-05 DEPred=-1.27D-05 R= 1.48D+00 TightC=F SS= 1.41D+00 RLast= 9.14D-02 DXNew= 1.7266D+00 2.7423D-01 Trust test= 1.48D+00 RLast= 9.14D-02 DXMaxT set to 1.03D+00 ITU= 1 1 1 1 0 1 0 -1 0 0 0 0 0 0 0 1 1 0 0 0 ITU= 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- -1.92526 0.00001 0.00039 0.00076 0.00105 Eigenvalues --- 0.00331 0.00381 0.01063 0.01286 0.01615 Eigenvalues --- 0.01769 0.01952 0.02084 0.02311 0.02410 Eigenvalues --- 0.02805 0.02834 0.02963 0.03007 0.04162 Eigenvalues --- 0.07781 0.09534 0.12995 0.14565 0.15842 Eigenvalues --- 0.15992 0.16000 0.16011 0.16053 0.17281 Eigenvalues --- 0.17537 0.20546 0.22760 0.27624 0.33045 Eigenvalues --- 0.34708 0.34737 0.34825 0.34910 0.35293 Eigenvalues --- 0.35950 0.35989 0.36049 0.36491 0.38473 Eigenvalues --- 0.46477 0.49453 0.56556 0.57597 0.68034 Eigenvalues --- 0.85817 Eigenvalue 2 is 1.37D-05 Eigenvector: R5 D2 D1 D9 D12 1 -0.33925 -0.31597 -0.28745 -0.27399 -0.26869 D5 D7 D8 R7 D25 1 -0.26165 -0.23482 -0.21298 0.19518 0.19353 Use linear search instead of GDIIS. RFO step: Lambda=-1.92525784D+00 EMin=-1.92525749D+00 I= 1 Eig= -1.93D+00 Dot1= -4.95D-04 I= 1 Stepn= -6.00D-01 RXN= 6.00D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 4.95D-04. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 6.00D-01 in eigenvector direction(s). Step.Grad= -5.21D-05. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.07993109 RMS(Int)= 0.00442423 Iteration 2 RMS(Cart)= 0.00479606 RMS(Int)= 0.00143900 Iteration 3 RMS(Cart)= 0.00001138 RMS(Int)= 0.00143896 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00143896 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77158 0.00081 -0.00157 -0.15184 -0.15194 2.61964 R2 2.77121 -0.00017 0.00134 0.21924 0.22058 2.99179 R3 6.16026 -0.00014 0.02321 -0.06547 -0.04365 6.11661 R4 6.30361 0.00001 -0.01889 -0.02501 -0.04462 6.25900 R5 7.65650 0.00009 0.01327 0.06855 0.08470 7.74119 R6 6.97746 -0.00006 0.03638 -0.04972 -0.01389 6.96357 R7 7.05234 0.00002 -0.04830 -0.01053 -0.05883 6.99351 R8 2.56156 0.00044 -0.00022 0.13375 0.13228 2.69383 R9 2.73947 0.00018 -0.00158 0.00071 0.00039 2.73986 R10 2.05373 0.00006 0.00008 0.03069 0.03077 2.08450 R11 2.76121 0.00049 0.00016 0.23656 0.23413 2.99534 R12 2.05456 0.00000 -0.00027 -0.00790 -0.00817 2.04639 R13 2.83041 -0.00027 0.00113 -0.10271 -0.10254 2.72787 R14 2.55683 -0.00035 0.00057 0.07740 0.07797 2.63480 R15 2.76365 -0.00015 0.00000 -0.00224 -0.00258 2.76107 R16 2.55560 0.00005 0.00045 -0.01483 -0.01437 2.54123 R17 2.55464 0.00046 -0.00018 0.07174 0.07226 2.62689 R18 2.05426 0.00001 -0.00010 0.00726 0.00716 2.06142 R19 2.05199 -0.00006 0.00002 -0.01778 -0.01777 2.03422 R20 2.04999 0.00002 0.00020 -0.00124 -0.00104 2.04894 R21 2.05239 -0.00002 -0.00001 -0.02495 -0.02496 2.02743 R22 2.05223 0.00000 -0.00002 -0.00500 -0.00502 2.04721 R23 2.05011 0.00000 0.00008 -0.02040 -0.02032 2.02978 A1 2.06693 0.00007 -0.00190 0.00159 -0.00391 2.06302 A2 1.92476 -0.00008 -0.02315 0.05608 0.03121 1.95597 A3 1.51665 0.00015 -0.01464 0.05017 0.03436 1.55101 A4 1.88682 0.00021 -0.00500 0.06865 0.06263 1.94945 A5 1.87806 0.00016 0.01445 0.05193 0.06542 1.94348 A6 0.65387 0.00012 -0.00121 0.04676 0.04476 0.69863 A7 1.83752 0.00000 0.03219 -0.00820 0.02297 1.86049 A8 1.46179 -0.00016 -0.01654 -0.02713 -0.04270 1.41908 A9 2.18991 0.00021 0.03965 -0.00292 0.02866 2.21857 A10 1.13136 -0.00025 -0.00169 -0.00001 -0.00068 1.13068 A11 2.11068 -0.00040 0.00155 -0.11239 -0.10861 2.00207 A12 2.09774 -0.00001 -0.00190 0.03800 0.03395 2.13170 A13 2.07476 0.00041 0.00036 0.07451 0.07361 2.14837 A14 1.48990 0.00023 -0.02673 0.01396 -0.01389 1.47602 A15 2.22354 0.00000 0.00434 -0.04469 -0.03852 2.18502 A16 1.14214 0.00008 -0.03635 0.02428 -0.01119 1.13096 A17 2.13047 -0.00001 0.00071 0.00205 0.00207 2.13254 A18 2.10280 -0.00010 0.00190 -0.03642 -0.03420 2.06860 A19 2.04960 0.00011 -0.00253 0.03368 0.03122 2.08082 A20 1.85278 0.00014 0.02042 0.02932 0.05100 1.90378 A21 1.87117 0.00002 -0.01237 0.03009 0.01820 1.88936 A22 2.03729 0.00027 -0.00162 0.04710 0.04514 2.08243 A23 2.08166 0.00006 -0.00068 0.03229 0.03136 2.11302 A24 2.16402 -0.00032 0.00229 -0.07910 -0.07632 2.08770 A25 2.04332 -0.00018 0.00104 -0.06437 -0.06614 1.97718 A26 2.15694 0.00009 0.00035 0.09736 0.09908 2.25602 A27 2.08247 0.00009 -0.00126 -0.03325 -0.03310 2.04937 A28 2.13402 0.00016 0.00088 0.08124 0.08111 2.21513 A29 2.04481 -0.00015 -0.00028 -0.04762 -0.04780 1.99701 A30 2.10384 0.00000 -0.00063 -0.03231 -0.03284 2.07100 A31 2.09914 0.00016 -0.00140 0.04677 0.04658 2.14573 A32 2.07778 -0.00008 0.00101 -0.03844 -0.03808 2.03970 A33 2.10624 -0.00008 0.00038 -0.00822 -0.00855 2.09770 A34 2.14376 0.00006 0.00069 0.02450 0.02518 2.16894 A35 2.10715 -0.00011 -0.00083 0.00831 0.00746 2.11462 A36 2.03223 0.00004 0.00015 -0.03288 -0.03274 1.99949 A37 2.10666 -0.00002 -0.00084 0.01155 0.01055 2.11721 A38 2.14450 -0.00002 0.00065 0.00826 0.00875 2.15325 A39 2.03190 0.00004 0.00026 -0.02035 -0.02025 2.01166 D1 0.59571 0.00038 0.05092 0.10274 0.15331 0.74902 D2 -1.46856 -0.00001 0.05385 0.03248 0.08726 -1.38130 D3 -1.58000 0.00044 -0.00105 0.13041 0.12741 -1.45259 D4 2.63891 0.00006 0.00187 0.06016 0.06137 2.70028 D5 -2.63091 0.00009 0.04502 0.00988 0.05527 -2.57564 D6 2.57318 0.00020 0.02862 0.05895 0.08716 2.66034 D7 -1.36516 -0.00009 0.03740 0.00129 0.04019 -1.32497 D8 0.29521 0.00005 0.03707 -0.02355 0.01044 0.30565 D9 2.64006 -0.00024 0.04585 -0.08121 -0.03654 2.60353 D10 1.33383 0.00023 -0.01754 0.04155 0.02077 1.35460 D11 -2.60451 -0.00007 -0.00876 -0.01612 -0.02620 -2.63071 D12 1.54598 0.00002 0.03533 -0.00460 0.03137 1.57735 D13 -0.00863 0.00019 0.00185 0.03874 0.04002 0.03139 D14 3.10511 0.00028 0.00500 0.00918 0.01424 3.11935 D15 3.13015 0.00036 0.00311 0.08881 0.09069 -3.06235 D16 -0.03930 0.00046 0.00626 0.05924 0.06490 0.02561 D17 1.60895 -0.00019 -0.00484 -0.03029 -0.03819 1.57076 D18 -1.53940 -0.00010 -0.00591 -0.01164 -0.01923 -1.55863 D19 1.83587 -0.00028 -0.02077 -0.08999 -0.11401 1.72186 D20 -1.31248 -0.00020 -0.02184 -0.07135 -0.09504 -1.40752 D21 0.05726 -0.00009 -0.00500 0.00383 -0.00292 0.05434 D22 -3.09109 0.00000 -0.00607 0.02248 0.01605 -3.07504 D23 -3.08156 -0.00026 -0.00624 -0.04553 -0.05406 -3.13561 D24 0.05328 -0.00018 -0.00731 -0.02689 -0.03509 0.01819 D25 -1.84063 -0.00006 -0.04631 0.02261 -0.02454 -1.86517 D26 1.27988 -0.00007 -0.04658 0.03574 -0.01062 1.26926 D27 -0.10303 -0.00015 0.00470 -0.04494 -0.04142 -0.14446 D28 3.01748 -0.00016 0.00444 -0.03181 -0.02750 2.98997 D29 3.06560 -0.00024 0.00157 -0.01518 -0.01447 3.05113 D30 -0.09707 -0.00025 0.00131 -0.00205 -0.00055 -0.09762 D31 -0.78130 -0.00009 -0.00315 -0.00747 -0.01092 -0.79222 D32 2.39321 -0.00011 -0.00748 0.00298 -0.00452 2.38870 D33 0.16464 0.00000 -0.00803 -0.00121 -0.00919 0.15545 D34 -2.94403 -0.00002 -0.01236 0.00925 -0.00278 -2.94681 D35 -2.95477 0.00000 -0.00770 -0.01661 -0.02431 -2.97908 D36 0.21974 -0.00002 -0.01204 -0.00615 -0.01791 0.20183 D37 -2.13231 0.00011 -0.02194 0.02543 0.00276 -2.12956 D38 0.99990 0.00011 -0.02075 0.01470 -0.00678 0.99312 D39 -3.08580 0.00007 -0.00246 0.01761 0.01553 -3.07027 D40 0.04641 0.00006 -0.00128 0.00688 0.00599 0.05240 D41 0.03308 0.00007 -0.00280 0.03350 0.03106 0.06414 D42 -3.11789 0.00006 -0.00161 0.02278 0.02151 -3.09638 D43 -0.12599 0.00011 0.00513 0.04064 0.04686 -0.07913 D44 3.04986 0.00001 0.00630 -0.00261 0.00305 3.05292 D45 2.98415 0.00012 0.00931 0.03328 0.04401 3.02816 D46 -0.12318 0.00003 0.01047 -0.00997 0.00020 -0.12297 D47 -3.12109 0.00005 0.00224 -0.02766 -0.02562 3.13647 D48 0.03810 -0.00004 -0.00193 0.01096 0.00883 0.04693 D49 0.05412 0.00004 -0.00224 -0.01651 -0.01854 0.03558 D50 -3.06987 -0.00006 -0.00640 0.02211 0.01591 -3.05397 D51 0.01476 -0.00007 0.00125 -0.04740 -0.04773 -0.03297 D52 -3.11997 -0.00015 0.00234 -0.06624 -0.06720 3.09602 D53 3.12096 0.00002 0.00006 -0.00291 -0.00244 3.11852 D54 -0.01377 -0.00006 0.00114 -0.02174 -0.02191 -0.03568 Item Value Threshold Converged? Maximum Force 0.000810 0.000450 NO RMS Force 0.000190 0.000300 YES Maximum Displacement 0.324751 0.001800 NO RMS Displacement 0.082474 0.001200 NO Predicted change in Energy=-3.468168D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.413243 0.499897 -0.710074 2 8 0 -3.275051 1.240875 0.083608 3 8 0 -2.788903 -1.006931 -1.018021 4 6 0 -0.451134 -0.537993 1.645681 5 6 0 0.156771 0.721036 1.367487 6 6 0 1.482543 0.846919 0.507885 7 6 0 2.200997 -0.349103 0.137583 8 6 0 1.475178 -1.578449 0.448530 9 6 0 0.260756 -1.684872 1.116516 10 1 0 -1.412159 -0.620082 2.180895 11 1 0 -0.334630 1.620812 1.716210 12 1 0 1.961164 -2.490027 0.098083 13 1 0 -0.200170 -2.648247 1.251521 14 6 0 1.958951 2.091580 0.098184 15 1 0 2.821955 2.234310 -0.542486 16 1 0 1.467957 2.998601 0.393624 17 6 0 3.427539 -0.473124 -0.399629 18 1 0 3.847821 -1.445935 -0.624607 19 1 0 4.075151 0.361749 -0.592786 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.386251 0.000000 3 O 1.583187 2.550011 0.000000 4 C 3.236768 3.684963 3.574965 0.000000 5 C 3.312119 3.700808 4.165754 1.425516 0.000000 6 C 4.096462 4.792694 4.900041 2.636602 1.585066 7 C 4.767655 5.702460 5.164035 3.056770 2.614713 8 C 4.558695 5.535922 4.545304 2.495275 2.805408 9 C 3.906394 4.704129 3.783685 1.449874 2.421196 10 H 3.257948 3.366324 3.504018 1.103069 2.218507 11 H 3.385843 3.384644 4.517134 2.163096 1.082903 12 H 5.359870 6.429447 5.099843 3.467662 3.895914 13 H 4.319300 5.093543 3.813958 2.161369 3.390121 14 C 4.722586 5.302706 5.778304 3.888176 2.595645 15 H 5.517570 6.209057 6.497192 4.815273 3.611261 16 H 4.746091 5.067725 6.013142 4.214031 2.802663 17 C 5.929409 6.935130 6.269889 4.385386 3.904695 18 H 6.557018 7.645640 6.662852 4.945663 4.721023 19 H 6.490924 7.433427 7.012085 5.129086 4.396073 6 7 8 9 10 6 C 0.000000 7 C 1.443526 0.000000 8 C 2.426105 1.461093 0.000000 9 C 2.876310 2.550906 1.390090 0.000000 10 H 3.651076 4.159742 3.500896 2.250628 0.000000 11 H 2.315400 3.577993 3.888147 3.411988 2.529546 12 H 3.395913 2.154678 1.090857 2.139362 4.383391 13 H 3.949773 3.506070 2.143841 1.076463 2.538918 14 C 1.394274 2.452972 3.718318 4.264089 4.801581 15 H 2.195941 2.742646 4.163298 4.967093 5.787235 16 H 2.154763 3.436572 4.577385 4.890279 4.958253 17 C 2.519743 1.344761 2.398506 3.714235 5.486655 18 H 3.483426 2.120378 2.607415 3.994450 6.018327 19 H 2.858055 2.133354 3.407134 4.654027 6.226385 11 12 13 14 15 11 H 0.000000 12 H 4.978755 0.000000 13 H 4.296379 2.454959 0.000000 14 C 2.846076 4.581607 5.334599 0.000000 15 H 3.929646 4.844651 6.015901 1.084254 0.000000 16 H 2.626187 5.518662 5.950255 1.072869 1.814870 17 C 4.797422 2.542807 4.540676 2.997044 2.778010 18 H 5.690102 2.274176 4.620784 4.074833 3.821433 19 H 5.134478 3.616471 5.544359 2.819229 2.253778 16 17 18 19 16 H 0.000000 17 C 4.064737 0.000000 18 H 5.143389 1.083334 0.000000 19 H 3.837115 1.074115 1.822200 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 16 0 2.389772 -0.334407 -0.585421 2 8 0 3.210382 -0.927071 0.361703 3 8 0 2.684143 1.165785 -0.996819 4 6 0 0.105085 0.737316 1.441468 5 6 0 -0.372454 -0.588195 1.224504 6 6 0 -1.580883 -0.900941 0.247609 7 6 0 -2.340606 0.192774 -0.309506 8 6 0 -1.747666 1.501678 -0.044959 9 6 0 -0.626738 1.768817 0.732543 10 1 0 0.991545 0.947185 2.063485 11 1 0 0.142608 -1.408977 1.707936 12 1 0 -2.258049 2.334480 -0.530674 13 1 0 -0.256833 2.775847 0.821048 14 6 0 -1.914503 -2.212655 -0.087208 15 1 0 -2.687537 -2.483713 -0.797526 16 1 0 -1.393355 -3.045356 0.344141 17 6 0 -3.505315 0.164848 -0.981114 18 1 0 -3.969158 1.075032 -1.341710 19 1 0 -4.063297 -0.735546 -1.159069 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5759084 0.5354017 0.4780048 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 635.5629107155 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= 6.08D-04 NBF= 185 NBsUse= 185 1.00D-06 EigRej= -1.00D+00 NBFU= 185 Initial guess from the checkpoint file: "H:\Trans_states_complab\tut_ex3_xyl_chel\extra_endo_reactants_B3LYPmin.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999861 0.014318 -0.002575 0.008132 Ang= 1.91 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) = -858.153319456 A.U. after 17 cycles NFock= 17 Conv=0.46D-08 -V/T= 2.0072 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 16 0.054792811 -0.153406590 -0.089926472 2 8 -0.076029812 0.065292801 0.070876255 3 8 0.021837929 0.088290304 0.018725496 4 6 0.039729517 0.052139469 -0.023602118 5 6 0.009796824 -0.040068452 -0.013962191 6 6 -0.024015878 0.059090877 0.016131529 7 6 -0.018665257 -0.035166787 0.012206125 8 6 -0.024207053 -0.016772400 0.008851938 9 6 0.020494062 0.005692495 -0.010765082 10 1 0.012330109 0.000732562 -0.004331357 11 1 0.004150560 0.005555721 -0.001874003 12 1 -0.004025275 -0.000735671 0.002285558 13 1 0.001481783 -0.008667269 0.000047872 14 6 -0.022506411 -0.031137749 0.015795705 15 1 0.000822935 -0.005663964 0.000085210 16 1 -0.006305251 0.007473969 0.003535318 17 6 0.008399372 0.002128809 -0.001904904 18 1 -0.001855796 -0.002110570 -0.000390365 19 1 0.003774829 0.007332445 -0.001784514 ------------------------------------------------------------------- Cartesian Forces: Max 0.153406590 RMS 0.036270496 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.108044629 RMS 0.016999117 Search for a local minimum. Step number 53 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 45 47 48 49 50 51 53 52 ITU= 0 1 1 1 1 0 1 0 -1 0 0 0 0 0 0 0 1 1 0 0 ITU= 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.99359. Iteration 1 RMS(Cart)= 0.07901735 RMS(Int)= 0.00473327 Iteration 2 RMS(Cart)= 0.00619984 RMS(Int)= 0.00001787 Iteration 3 RMS(Cart)= 0.00001913 RMS(Int)= 0.00000906 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000906 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61964 0.10804 0.15097 0.00000 0.15096 2.77059 R2 2.99179 -0.09286 -0.21917 0.00000 -0.21917 2.77262 R3 6.11661 0.00041 0.04337 0.00000 0.04338 6.15999 R4 6.25900 0.00530 0.04433 0.00000 0.04434 6.30333 R5 7.74119 -0.02415 -0.08415 0.00000 -0.08417 7.65702 R6 6.96357 0.00841 0.01381 0.00000 0.01381 6.97738 R7 6.99351 0.00618 0.05845 0.00000 0.05845 7.05196 R8 2.69383 -0.04097 -0.13143 0.00000 -0.13142 2.56241 R9 2.73986 0.00455 -0.00039 0.00000 -0.00040 2.73947 R10 2.08450 -0.01290 -0.03057 0.00000 -0.03057 2.05393 R11 2.99534 -0.04195 -0.23263 0.00000 -0.23262 2.76272 R12 2.04639 0.00213 0.00812 0.00000 0.00812 2.05451 R13 2.72787 0.02405 0.10188 0.00000 0.10189 2.82976 R14 2.63480 -0.04145 -0.07747 0.00000 -0.07747 2.55733 R15 2.76107 -0.00428 0.00257 0.00000 0.00257 2.76364 R16 2.54123 0.01036 0.01428 0.00000 0.01428 2.55551 R17 2.62689 -0.04219 -0.07179 0.00000 -0.07180 2.55509 R18 2.06142 -0.00191 -0.00712 0.00000 -0.00712 2.05430 R19 2.03422 0.00713 0.01766 0.00000 0.01766 2.05187 R20 2.04894 -0.00014 0.00104 0.00000 0.00104 2.04998 R21 2.02743 0.01018 0.02480 0.00000 0.02480 2.05223 R22 2.04721 0.00126 0.00499 0.00000 0.00499 2.05220 R23 2.02978 0.00830 0.02019 0.00000 0.02019 2.04998 A1 2.06302 0.00363 0.00388 0.00000 0.00391 2.06693 A2 1.95597 -0.02238 -0.03101 0.00000 -0.03100 1.92497 A3 1.55101 0.00630 -0.03414 0.00000 -0.03413 1.51688 A4 1.94945 0.00069 -0.06223 0.00000 -0.06222 1.88723 A5 1.94348 0.00234 -0.06500 0.00000 -0.06500 1.87848 A6 0.69863 -0.00974 -0.04447 0.00000 -0.04446 0.65416 A7 1.86049 -0.00349 -0.02282 0.00000 -0.02282 1.83767 A8 1.41908 0.00128 0.04243 0.00000 0.04242 1.46151 A9 2.21857 0.01147 -0.02848 0.00000 -0.02843 2.19014 A10 1.13068 -0.01018 0.00068 0.00000 0.00067 1.13135 A11 2.00207 0.01192 0.10791 0.00000 0.10790 2.10997 A12 2.13170 -0.00180 -0.03374 0.00000 -0.03372 2.09797 A13 2.14837 -0.00989 -0.07314 0.00000 -0.07313 2.07524 A14 1.47602 0.00636 0.01380 0.00000 0.01381 1.48982 A15 2.18502 0.01208 0.03827 0.00000 0.03826 2.22328 A16 1.13096 -0.00751 0.01111 0.00000 0.01111 1.14207 A17 2.13254 -0.00129 -0.00206 0.00000 -0.00205 2.13049 A18 2.06860 0.00798 0.03398 0.00000 0.03398 2.10258 A19 2.08082 -0.00648 -0.03102 0.00000 -0.03102 2.04980 A20 1.90378 -0.00897 -0.05067 0.00000 -0.05068 1.85310 A21 1.88936 -0.00430 -0.01808 0.00000 -0.01808 1.87128 A22 2.08243 -0.00541 -0.04485 0.00000 -0.04485 2.03759 A23 2.11302 -0.00792 -0.03116 0.00000 -0.03116 2.08186 A24 2.08770 0.01332 0.07583 0.00000 0.07582 2.16353 A25 1.97718 0.00667 0.06572 0.00000 0.06574 2.04291 A26 2.25602 -0.01285 -0.09845 0.00000 -0.09846 2.15756 A27 2.04937 0.00615 0.03289 0.00000 0.03288 2.08225 A28 2.21513 -0.01617 -0.08059 0.00000 -0.08059 2.13454 A29 1.99701 0.01254 0.04749 0.00000 0.04749 2.04450 A30 2.07100 0.00368 0.03263 0.00000 0.03263 2.10363 A31 2.14573 0.00484 -0.04628 0.00000 -0.04629 2.09943 A32 2.03970 0.00245 0.03784 0.00000 0.03784 2.07754 A33 2.09770 -0.00727 0.00849 0.00000 0.00850 2.10619 A34 2.16894 -0.00639 -0.02502 0.00000 -0.02502 2.14392 A35 2.11462 0.00108 -0.00741 0.00000 -0.00741 2.10720 A36 1.99949 0.00531 0.03253 0.00000 0.03253 2.03202 A37 2.11721 -0.00229 -0.01048 0.00000 -0.01048 2.10673 A38 2.15325 -0.00014 -0.00870 0.00000 -0.00870 2.14456 A39 2.01166 0.00249 0.02012 0.00000 0.02012 2.03177 D1 0.74902 -0.00974 -0.15233 0.00000 -0.15233 0.59670 D2 -1.38130 0.00028 -0.08670 0.00000 -0.08671 -1.46801 D3 -1.45259 -0.01327 -0.12660 0.00000 -0.12658 -1.57917 D4 2.70028 -0.00325 -0.06097 0.00000 -0.06097 2.63931 D5 -2.57564 -0.00121 -0.05491 0.00000 -0.05492 -2.63056 D6 2.66034 -0.00935 -0.08661 0.00000 -0.08660 2.57374 D7 -1.32497 -0.00205 -0.03993 0.00000 -0.03994 -1.36491 D8 0.30565 0.00456 -0.01037 0.00000 -0.01035 0.29530 D9 2.60353 0.01186 0.03630 0.00000 0.03631 2.63984 D10 1.35460 0.00189 -0.02064 0.00000 -0.02062 1.33398 D11 -2.63071 0.00919 0.02604 0.00000 0.02605 -2.60466 D12 1.57735 0.00663 -0.03117 0.00000 -0.03117 1.54617 D13 0.03139 -0.00151 -0.03977 0.00000 -0.03977 -0.00837 D14 3.11935 0.00294 -0.01415 0.00000 -0.01415 3.10520 D15 -3.06235 -0.00616 -0.09011 0.00000 -0.09010 3.13074 D16 0.02561 -0.00171 -0.06449 0.00000 -0.06448 -0.03888 D17 1.57076 0.00618 0.03795 0.00000 0.03797 1.60872 D18 -1.55863 0.00317 0.01910 0.00000 0.01911 -1.53951 D19 1.72186 0.01675 0.11328 0.00000 0.11330 1.83516 D20 -1.40752 0.01375 0.09443 0.00000 0.09444 -1.31308 D21 0.05434 -0.00247 0.00290 0.00000 0.00291 0.05725 D22 -3.07504 -0.00548 -0.01595 0.00000 -0.01594 -3.09098 D23 -3.13561 0.00249 0.05371 0.00000 0.05372 -3.08189 D24 0.01819 -0.00052 0.03487 0.00000 0.03487 0.05306 D25 -1.86517 -0.00779 0.02438 0.00000 0.02439 -1.84078 D26 1.26926 -0.00947 0.01055 0.00000 0.01055 1.27981 D27 -0.14446 0.00563 0.04116 0.00000 0.04117 -0.10329 D28 2.98997 0.00395 0.02733 0.00000 0.02733 3.01730 D29 3.05113 0.00072 0.01437 0.00000 0.01438 3.06551 D30 -0.09762 -0.00096 0.00054 0.00000 0.00054 -0.09708 D31 -0.79222 -0.00362 0.01085 0.00000 0.01086 -0.78137 D32 2.38870 -0.00299 0.00449 0.00000 0.00449 2.39318 D33 0.15545 -0.00183 0.00913 0.00000 0.00913 0.16458 D34 -2.94681 -0.00120 0.00276 0.00000 0.00276 -2.94405 D35 -2.97908 -0.00009 0.02416 0.00000 0.02416 -2.95493 D36 0.20183 0.00054 0.01779 0.00000 0.01779 0.21962 D37 -2.12956 0.00313 -0.00274 0.00000 -0.00273 -2.13229 D38 0.99312 0.00303 0.00674 0.00000 0.00675 0.99986 D39 -3.07027 -0.00093 -0.01543 0.00000 -0.01543 -3.08571 D40 0.05240 -0.00103 -0.00595 0.00000 -0.00595 0.04645 D41 0.06414 -0.00269 -0.03086 0.00000 -0.03086 0.03328 D42 -3.09638 -0.00279 -0.02138 0.00000 -0.02138 -3.11776 D43 -0.07913 -0.00288 -0.04656 0.00000 -0.04656 -0.12570 D44 3.05292 0.00285 -0.00303 0.00000 -0.00303 3.04989 D45 3.02816 -0.00390 -0.04372 0.00000 -0.04373 2.98443 D46 -0.12297 0.00183 -0.00020 0.00000 -0.00020 -0.12317 D47 3.13647 0.00050 0.02545 0.00000 0.02546 -3.12126 D48 0.04693 -0.00098 -0.00877 0.00000 -0.00877 0.03816 D49 0.03558 0.00116 0.01842 0.00000 0.01842 0.05400 D50 -3.05397 -0.00032 -0.01581 0.00000 -0.01581 -3.06977 D51 -0.03297 0.00662 0.04743 0.00000 0.04744 0.01447 D52 3.09602 0.00979 0.06677 0.00000 0.06679 -3.12037 D53 3.11852 0.00064 0.00242 0.00000 0.00242 3.12094 D54 -0.03568 0.00381 0.02177 0.00000 0.02178 -0.01390 Item Value Threshold Converged? Maximum Force 0.108045 0.000450 NO RMS Force 0.016999 0.000300 NO Maximum Displacement 0.322560 0.001800 NO RMS Displacement 0.081942 0.001200 NO Predicted change in Energy=-2.067176D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.371801 0.479559 -0.775336 2 8 0 -3.283223 1.201364 0.117893 3 8 0 -2.619365 -0.945253 -1.022971 4 6 0 -0.334689 -0.465921 1.587300 5 6 0 0.224685 0.736077 1.302777 6 6 0 1.450710 0.854738 0.515288 7 6 0 2.142096 -0.421829 0.148281 8 6 0 1.427051 -1.667891 0.421795 9 6 0 0.262134 -1.696854 1.107577 10 1 0 -1.241468 -0.519511 2.184135 11 1 0 -0.247024 1.656698 1.637363 12 1 0 1.887865 -2.590081 0.076854 13 1 0 -0.236639 -2.639252 1.312721 14 6 0 1.881066 2.082087 0.141422 15 1 0 2.753612 2.233925 -0.485000 16 1 0 1.350477 2.975897 0.455996 17 6 0 3.386395 -0.474707 -0.378684 18 1 0 3.835775 -1.426758 -0.645138 19 1 0 3.993837 0.408727 -0.544071 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.466135 0.000000 3 O 1.467208 2.519969 0.000000 4 C 3.259725 3.692270 3.501859 0.000000 5 C 3.335581 3.731738 4.040371 1.355970 0.000000 6 C 4.051920 4.763212 4.708685 2.465968 1.461969 7 C 4.694767 5.663018 4.931259 2.864819 2.519935 8 C 4.525035 5.523737 4.356953 2.430404 2.828582 9 C 3.901250 4.684944 3.661581 1.449664 2.441036 10 H 3.321786 3.376319 3.516444 1.086891 2.122003 11 H 3.423661 3.425583 4.413108 2.125018 1.087198 12 H 5.319180 6.412246 4.922418 3.425382 3.915658 13 H 4.318087 5.045753 3.741988 2.192800 3.406724 14 C 4.636315 5.238903 5.547474 3.673211 2.429832 15 H 5.425122 6.154107 6.266216 4.595781 3.440227 16 H 4.647929 4.973375 5.772556 3.995716 2.645985 17 C 5.850195 6.894897 6.058521 4.208519 3.780174 18 H 6.494998 7.626886 6.484092 4.826983 4.638125 19 H 6.370231 7.349971 6.767351 4.903457 4.210048 6 7 8 9 10 6 C 0.000000 7 C 1.497442 0.000000 8 C 2.524472 1.462454 0.000000 9 C 2.876480 2.465806 1.352097 0.000000 10 H 3.452742 3.950032 3.397883 2.192243 0.000000 11 H 2.187349 3.499363 3.915741 3.433107 2.454335 12 H 3.500015 2.184274 1.087091 2.122085 4.303558 13 H 3.961188 3.454167 2.122535 1.085805 2.502467 14 C 1.353281 2.517494 3.787754 4.223126 4.548759 15 H 2.144828 2.797860 4.219741 4.918819 5.537721 16 H 2.124354 3.502269 4.644546 4.841864 4.682149 17 C 2.512665 1.352319 2.429709 3.669281 5.290289 18 H 3.498621 2.123192 2.645458 3.989471 5.882711 19 H 2.790818 2.144322 3.440004 4.592060 5.976048 11 12 13 14 15 11 H 0.000000 12 H 5.002806 0.000000 13 H 4.308211 2.458313 0.000000 14 C 2.635824 4.672619 5.305437 0.000000 15 H 3.720408 4.933176 5.993434 1.084802 0.000000 16 H 2.384937 5.604698 5.897696 1.085992 1.845206 17 C 4.670018 2.632093 4.546700 3.012262 2.783595 18 H 5.602389 2.380955 4.678452 4.092867 3.820644 19 H 4.929603 3.716653 5.534869 2.780977 2.207486 16 17 18 19 16 H 0.000000 17 C 4.092471 0.000000 18 H 5.174222 1.085975 0.000000 19 H 3.818095 1.084801 1.845048 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 16 0 2.381098 -0.268914 -0.623985 2 8 0 3.236084 -0.848339 0.416599 3 8 0 2.528312 1.157422 -0.934778 4 6 0 -0.009560 0.602486 1.413470 5 6 0 -0.419054 -0.662069 1.145386 6 6 0 -1.522469 -0.942632 0.228263 7 6 0 -2.275041 0.238455 -0.301833 8 6 0 -1.714308 1.561339 -0.029200 9 6 0 -0.650623 1.741221 0.785899 10 1 0 0.807825 0.776827 2.108322 11 1 0 0.088441 -1.512601 1.593765 12 1 0 -2.209894 2.413921 -0.486655 13 1 0 -0.267849 2.737536 0.985430 14 6 0 -1.791123 -2.224743 -0.111421 15 1 0 -2.562182 -2.495014 -0.825015 16 1 0 -1.225375 -3.044005 0.322303 17 6 0 -3.444194 0.140920 -0.974391 18 1 0 -3.940885 1.028609 -1.354718 19 1 0 -3.944581 -0.805186 -1.151282 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5959074 0.5552494 0.4936340 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 643.5063622177 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= 5.03D-04 NBF= 185 NBsUse= 185 1.00D-06 EigRej= -1.00D+00 NBFU= 185 Lowest energy guess from the checkpoint file: "H:\Trans_states_complab\tut_ex3_xyl_chel\extra_endo_reactants_B3LYPmin.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000087 -0.000019 0.000049 Ang= 0.01 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999863 -0.014231 0.002556 -0.008083 Ang= -1.90 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -858.197691476 A.U. after 7 cycles NFock= 7 Conv=0.85D-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 16 0.000986585 -0.001928638 -0.001015072 2 8 -0.000767221 0.000803834 0.000872206 3 8 -0.000059338 0.001046687 0.000109433 4 6 -0.000597061 -0.000369840 0.000847029 5 6 -0.000207786 0.000131858 -0.000603088 6 6 -0.000133557 0.000263827 0.000192228 7 6 0.000159305 0.000071262 -0.000038340 8 6 -0.000004984 0.000103888 -0.000198790 9 6 0.000620913 0.000269978 0.000022289 10 1 -0.000464581 0.000305906 -0.000725191 11 1 0.000410714 -0.000040624 0.000729380 12 1 0.000057315 0.000023967 0.000024903 13 1 0.000108654 -0.000013449 0.000113429 14 6 -0.000104199 -0.000680270 -0.000223651 15 1 -0.000061198 -0.000032872 -0.000127756 16 1 -0.000010059 -0.000005816 0.000156814 17 6 0.000145262 0.000006400 -0.000042265 18 1 -0.000054350 -0.000023299 -0.000039899 19 1 -0.000024416 0.000067202 -0.000053661 ------------------------------------------------------------------- Cartesian Forces: Max 0.001928638 RMS 0.000483101 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001330616 RMS 0.000218632 Search for a local minimum. Step number 54 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 45 47 48 49 50 51 52 54 ITU= 0 0 1 1 1 1 0 1 0 -1 0 0 0 0 0 0 0 1 1 0 ITU= 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00001 0.00024 0.00061 0.00090 0.00252 Eigenvalues --- 0.00393 0.01020 0.01280 0.01580 0.01730 Eigenvalues --- 0.01958 0.02089 0.02280 0.02459 0.02803 Eigenvalues --- 0.02833 0.02852 0.03012 0.03971 0.07545 Eigenvalues --- 0.09435 0.13286 0.14381 0.15036 0.15860 Eigenvalues --- 0.15997 0.16004 0.16036 0.16428 0.16715 Eigenvalues --- 0.18166 0.20832 0.26894 0.28613 0.33695 Eigenvalues --- 0.34735 0.34779 0.34842 0.34955 0.35280 Eigenvalues --- 0.35951 0.36004 0.36076 0.36502 0.38408 Eigenvalues --- 0.47172 0.53800 0.56643 0.59634 0.67861 Eigenvalues --- 0.79322 RFO step: Lambda=-9.33233049D-05 EMin= 5.26966299D-06 Quartic linear search produced a step of -0.01686. Iteration 1 RMS(Cart)= 0.10865460 RMS(Int)= 0.01048537 Iteration 2 RMS(Cart)= 0.00829426 RMS(Int)= 0.00210357 Iteration 3 RMS(Cart)= 0.00004021 RMS(Int)= 0.00210314 Iteration 4 RMS(Cart)= 0.00000013 RMS(Int)= 0.00210314 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77059 0.00133 0.00002 -0.00041 0.00140 2.77199 R2 2.77262 -0.00102 -0.00002 -0.00167 -0.00169 2.77093 R3 6.15999 -0.00011 0.00000 -0.02360 -0.02650 6.13349 R4 6.30333 0.00006 0.00000 -0.04837 -0.04885 6.25449 R5 7.65702 -0.00009 -0.00001 0.12611 0.12702 7.78404 R6 6.97738 -0.00003 0.00000 -0.03674 -0.03648 6.94090 R7 7.05196 0.00006 0.00001 -0.25879 -0.25760 6.79436 R8 2.56241 0.00011 -0.00001 0.00142 0.00070 2.56311 R9 2.73947 0.00022 0.00000 0.00066 0.00121 2.74068 R10 2.05393 -0.00003 0.00000 0.00014 0.00014 2.05407 R11 2.76272 0.00009 -0.00003 0.00266 0.00153 2.76425 R12 2.05451 0.00001 0.00000 0.00003 0.00003 2.05454 R13 2.82976 -0.00016 0.00001 0.00094 0.00051 2.83027 R14 2.55733 -0.00065 -0.00001 -0.00050 -0.00051 2.55682 R15 2.76364 -0.00020 0.00000 -0.00009 0.00027 2.76391 R16 2.55551 0.00011 0.00000 -0.00032 -0.00032 2.55519 R17 2.55509 0.00014 -0.00001 -0.00002 0.00087 2.55596 R18 2.05430 0.00000 0.00000 0.00018 0.00018 2.05449 R19 2.05187 -0.00002 0.00000 -0.00004 -0.00004 2.05184 R20 2.04998 0.00002 0.00000 -0.00005 -0.00005 2.04993 R21 2.05223 0.00005 0.00000 0.00011 0.00011 2.05234 R22 2.05220 0.00001 0.00000 0.00025 0.00025 2.05245 R23 2.04998 0.00005 0.00000 -0.00010 -0.00010 2.04988 A1 2.06693 0.00007 0.00000 0.00086 0.00021 2.06714 A2 1.92497 -0.00021 0.00000 -0.13222 -0.13342 1.79155 A3 1.51688 0.00020 0.00000 -0.01958 -0.01249 1.50439 A4 1.88723 0.00021 -0.00001 0.02079 0.01985 1.90708 A5 1.87848 0.00017 -0.00001 0.09014 0.08636 1.96484 A6 0.65416 0.00004 0.00000 -0.01169 -0.01259 0.64157 A7 1.83767 -0.00002 0.00000 0.08945 0.09140 1.92907 A8 1.46151 -0.00016 0.00000 -0.06779 -0.07085 1.39066 A9 2.19014 0.00024 0.00000 0.13360 0.12843 2.31857 A10 1.13135 -0.00031 0.00000 -0.01310 -0.00652 1.12483 A11 2.10997 -0.00032 0.00001 0.00102 0.00114 2.11111 A12 2.09797 -0.00002 0.00000 0.00238 0.00081 2.09879 A13 2.07524 0.00034 -0.00001 -0.00342 -0.00200 2.07324 A14 1.48982 0.00025 0.00000 -0.08206 -0.08343 1.40639 A15 2.22328 0.00007 0.00000 0.04483 0.03786 2.26114 A16 1.14207 0.00005 0.00000 -0.12767 -0.12571 1.01636 A17 2.13049 0.00000 0.00000 -0.00082 -0.00188 2.12861 A18 2.10258 -0.00005 0.00000 -0.00023 -0.00121 2.10137 A19 2.04980 0.00006 0.00000 0.00111 0.00315 2.05295 A20 1.85310 0.00009 -0.00001 0.06711 0.06672 1.91982 A21 1.87128 -0.00002 0.00000 -0.01693 -0.01582 1.85546 A22 2.03759 0.00024 0.00000 -0.00223 0.00021 2.03780 A23 2.08186 0.00000 0.00000 0.00328 0.00120 2.08307 A24 2.16353 -0.00024 0.00001 -0.00107 -0.00144 2.16208 A25 2.04291 -0.00014 0.00001 0.00196 0.00044 2.04335 A26 2.15756 0.00001 -0.00001 -0.00166 -0.00094 2.15662 A27 2.08225 0.00013 0.00000 -0.00045 0.00033 2.08258 A28 2.13454 0.00003 -0.00001 -0.00115 -0.00114 2.13340 A29 2.04450 -0.00006 0.00001 -0.00076 -0.00077 2.04374 A30 2.10363 0.00003 0.00000 0.00180 0.00182 2.10545 A31 2.09943 0.00019 0.00000 -0.00019 -0.00002 2.09941 A32 2.07754 -0.00006 0.00000 -0.00094 -0.00103 2.07651 A33 2.10619 -0.00013 0.00000 0.00113 0.00105 2.10724 A34 2.14392 0.00002 0.00000 -0.00011 -0.00011 2.14381 A35 2.10720 -0.00010 0.00000 -0.00024 -0.00025 2.10696 A36 2.03202 0.00008 0.00000 0.00036 0.00036 2.03238 A37 2.10673 -0.00003 0.00000 0.00097 0.00097 2.10770 A38 2.14456 -0.00002 0.00000 -0.00100 -0.00100 2.14355 A39 2.03177 0.00006 0.00000 0.00000 0.00000 2.03178 D1 0.59670 0.00030 -0.00002 0.20545 0.20249 0.79918 D2 -1.46801 -0.00001 -0.00001 0.22402 0.22460 -1.24341 D3 -1.57917 0.00034 -0.00001 -0.00954 -0.01365 -1.59283 D4 2.63931 0.00003 -0.00001 0.00903 0.00846 2.64777 D5 -2.63056 0.00008 -0.00001 0.18400 0.18130 -2.44926 D6 2.57374 0.00016 -0.00001 0.10671 0.10014 2.67388 D7 -1.36491 -0.00009 0.00000 0.14146 0.13680 -1.22812 D8 0.29530 0.00009 0.00000 0.13434 0.13665 0.43195 D9 2.63984 -0.00016 0.00000 0.16909 0.17331 2.81314 D10 1.33398 0.00024 0.00000 -0.07135 -0.07451 1.25948 D11 -2.60466 -0.00001 0.00000 -0.03660 -0.03786 -2.64252 D12 1.54617 0.00006 0.00000 0.18016 0.18065 1.72682 D13 -0.00837 0.00017 0.00000 -0.00062 -0.00074 -0.00911 D14 3.10520 0.00030 0.00000 0.00191 0.00214 3.10734 D15 3.13074 0.00031 -0.00001 -0.01012 -0.00966 3.12108 D16 -0.03888 0.00044 -0.00001 -0.00759 -0.00678 -0.04566 D17 1.60872 -0.00014 0.00000 0.04310 0.04573 1.65445 D18 -1.53951 -0.00007 0.00000 0.04256 0.04609 -1.49342 D19 1.83516 -0.00016 0.00001 -0.02424 -0.03092 1.80424 D20 -1.31308 -0.00009 0.00001 -0.02478 -0.03055 -1.34363 D21 0.05725 -0.00011 0.00000 0.00286 0.00261 0.05986 D22 -3.09098 -0.00004 0.00000 0.00232 0.00298 -3.08801 D23 -3.08189 -0.00025 0.00001 0.01223 0.01140 -3.07049 D24 0.05306 -0.00019 0.00000 0.01169 0.01177 0.06483 D25 -1.84078 -0.00011 0.00000 -0.15829 -0.15903 -1.99981 D26 1.27981 -0.00013 0.00000 -0.15901 -0.16031 1.11950 D27 -0.10329 -0.00011 0.00000 -0.00579 -0.00496 -0.10825 D28 3.01730 -0.00013 0.00000 -0.00652 -0.00624 3.01106 D29 3.06551 -0.00024 0.00000 -0.00823 -0.00770 3.05782 D30 -0.09708 -0.00026 0.00000 -0.00896 -0.00897 -0.10605 D31 -0.78137 -0.00012 0.00000 0.05367 0.05625 -0.72512 D32 2.39318 -0.00014 0.00000 0.05897 0.06177 2.45496 D33 0.16458 -0.00001 0.00000 0.01021 0.00880 0.17339 D34 -2.94405 -0.00002 0.00000 0.01552 0.01433 -2.92972 D35 -2.95493 0.00001 0.00000 0.01092 0.01011 -2.94482 D36 0.21962 -0.00001 0.00000 0.01623 0.01563 0.23525 D37 -2.13229 0.00013 0.00000 -0.08102 -0.08199 -2.21428 D38 0.99986 0.00012 0.00000 -0.08024 -0.08121 0.91865 D39 -3.08571 0.00006 0.00000 -0.00021 0.00055 -3.08515 D40 0.04645 0.00005 0.00000 0.00057 0.00133 0.04777 D41 0.03328 0.00005 0.00000 -0.00100 -0.00079 0.03248 D42 -3.11776 0.00004 0.00000 -0.00022 -0.00002 -3.11778 D43 -0.12570 0.00008 0.00000 -0.00868 -0.00731 -0.13300 D44 3.04989 0.00003 0.00000 -0.00479 -0.00443 3.04546 D45 2.98443 0.00009 0.00000 -0.01378 -0.01261 2.97181 D46 -0.12317 0.00005 0.00000 -0.00988 -0.00973 -0.13291 D47 -3.12126 0.00005 0.00000 -0.00012 -0.00025 -3.12150 D48 0.03816 -0.00005 0.00000 0.00195 0.00182 0.03998 D49 0.05400 0.00004 0.00000 0.00526 0.00539 0.05939 D50 -3.06977 -0.00006 0.00000 0.00733 0.00746 -3.06231 D51 0.01447 -0.00002 0.00000 0.00199 0.00165 0.01612 D52 -3.12037 -0.00008 0.00001 0.00255 0.00129 -3.11908 D53 3.12094 0.00003 0.00000 -0.00209 -0.00138 3.11956 D54 -0.01390 -0.00004 0.00000 -0.00153 -0.00174 -0.01564 Item Value Threshold Converged? Maximum Force 0.001331 0.000450 NO RMS Force 0.000219 0.000300 YES Maximum Displacement 0.594435 0.001800 NO RMS Displacement 0.111108 0.001200 NO Predicted change in Energy=-6.351441D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.478895 0.508244 -0.725299 2 8 0 -3.171407 1.428494 0.183157 3 8 0 -2.933927 -0.884215 -0.789138 4 6 0 -0.346470 -0.517252 1.496350 5 6 0 0.192653 0.696133 1.219401 6 6 0 1.446586 0.835558 0.479179 7 6 0 2.186571 -0.427445 0.162333 8 6 0 1.491098 -1.688472 0.417909 9 6 0 0.299364 -1.738738 1.055600 10 1 0 -1.269996 -0.589243 2.065040 11 1 0 -0.315409 1.606949 1.526521 12 1 0 1.989955 -2.601756 0.103220 13 1 0 -0.185755 -2.690266 1.251013 14 6 0 1.859152 2.066909 0.099443 15 1 0 2.751860 2.230837 -0.494641 16 1 0 1.293253 2.951534 0.376392 17 6 0 3.457582 -0.453732 -0.298265 18 1 0 3.944690 -1.396145 -0.531116 19 1 0 4.050588 0.443623 -0.438897 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.466876 0.000000 3 O 1.466312 2.519996 0.000000 4 C 3.245705 3.672965 3.471749 0.000000 5 C 3.309732 3.595421 4.038221 1.356340 0.000000 6 C 4.119139 4.665304 4.873924 2.465721 1.462777 7 C 4.840452 5.670351 5.228138 2.864256 2.521018 8 C 4.679031 5.613336 4.656676 2.431346 2.831022 9 C 3.992400 4.778993 3.819350 1.450306 2.442706 10 H 3.232941 3.350838 3.316927 1.086965 2.122884 11 H 3.310365 3.161202 4.292413 2.124642 1.087215 12 H 5.507192 6.548967 5.290638 3.427075 3.918191 13 H 4.403949 5.197944 3.869946 2.192717 3.407622 14 C 4.682765 5.071598 5.698448 3.673419 2.431163 15 H 5.511926 6.015668 6.489873 4.595181 3.441337 16 H 4.627363 4.721248 5.825846 3.996933 2.647418 17 C 6.029056 6.907825 6.424769 4.206601 3.779585 18 H 6.702750 7.689448 6.902465 4.826710 4.638935 19 H 6.536081 7.315336 7.118235 4.899243 4.206825 6 7 8 9 10 6 C 0.000000 7 C 1.497713 0.000000 8 C 2.525166 1.462598 0.000000 9 C 2.876696 2.465556 1.352555 0.000000 10 H 3.453235 3.948966 3.397791 2.191620 0.000000 11 H 2.190113 3.501381 3.918199 3.434142 2.454485 12 H 3.500246 2.183983 1.087187 2.123658 4.304210 13 H 3.961274 3.454492 2.123555 1.085786 2.500504 14 C 1.353010 2.516538 3.786789 4.222573 4.550855 15 H 2.144498 2.796002 4.217019 4.916860 5.538966 16 H 2.124013 3.501619 4.644407 4.842292 4.686030 17 C 2.512129 1.352150 2.429928 3.668588 5.287114 18 H 3.498817 2.123731 2.646927 3.990419 5.880823 19 H 2.788781 2.143547 3.439613 4.589979 5.970354 11 12 13 14 15 11 H 0.000000 12 H 5.005365 0.000000 13 H 4.307989 2.461498 0.000000 14 C 2.641369 4.670499 5.304571 0.000000 15 H 3.725919 4.928681 5.991172 1.084775 0.000000 16 H 2.391339 5.603485 5.897655 1.086049 1.845437 17 C 4.670301 2.632323 4.547114 3.011111 2.782718 18 H 5.603650 2.382619 4.680952 4.091433 3.818268 19 H 4.927283 3.716777 5.533864 2.779795 2.209962 16 17 18 19 16 H 0.000000 17 C 4.090883 0.000000 18 H 5.172620 1.086110 0.000000 19 H 3.815391 1.084749 1.845119 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 16 0 2.452860 -0.244345 -0.618034 2 8 0 3.140215 -0.993175 0.439568 3 8 0 2.756269 1.181730 -0.774003 4 6 0 -0.006643 0.707321 1.273997 5 6 0 -0.376042 -0.581171 1.066659 6 6 0 -1.519779 -0.932954 0.225332 7 6 0 -2.355577 0.200389 -0.284685 8 6 0 -1.834625 1.552837 -0.087997 9 6 0 -0.731477 1.800133 0.654508 10 1 0 0.836560 0.938085 1.919946 11 1 0 0.192935 -1.394737 1.509842 12 1 0 -2.393962 2.369289 -0.538023 13 1 0 -0.377849 2.816126 0.801604 14 6 0 -1.751061 -2.232986 -0.069730 15 1 0 -2.550966 -2.553195 -0.728786 16 1 0 -1.124561 -3.016347 0.346619 17 6 0 -3.564588 0.034657 -0.867041 18 1 0 -4.124351 0.888403 -1.237739 19 1 0 -4.036683 -0.935909 -0.975703 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6496622 0.5406856 0.4707759 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 641.0467182443 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= 5.08D-04 NBF= 185 NBsUse= 185 1.00D-06 EigRej= -1.00D+00 NBFU= 185 Initial guess from the checkpoint file: "H:\Trans_states_complab\tut_ex3_xyl_chel\extra_endo_reactants_B3LYPmin.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999903 0.013413 0.002511 -0.002859 Ang= 1.60 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) = -858.197762900 A.U. after 15 cycles NFock= 15 Conv=0.80D-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 16 0.000753901 -0.000453596 -0.000464098 2 8 -0.000297170 0.000341437 0.000303781 3 8 -0.000435264 0.000056424 -0.000030295 4 6 -0.000236914 -0.000544318 0.001162223 5 6 0.000212377 -0.000307302 -0.000447361 6 6 -0.000619399 -0.000054136 0.000099779 7 6 0.000035155 0.000164656 0.000377170 8 6 -0.000400357 0.000272294 -0.000156184 9 6 0.000810315 0.000720982 -0.000372023 10 1 -0.000483854 0.000369254 -0.000954542 11 1 0.000575807 -0.000025275 0.000524134 12 1 -0.000056039 -0.000028424 0.000137851 13 1 0.000189068 -0.000107567 0.000204590 14 6 -0.000172502 -0.000428206 -0.000052980 15 1 -0.000057756 -0.000059706 -0.000197583 16 1 0.000024286 -0.000013459 0.000152142 17 6 0.000282712 -0.000013542 -0.000134783 18 1 -0.000128472 0.000013320 -0.000019234 19 1 0.000004107 0.000097163 -0.000132587 ------------------------------------------------------------------- Cartesian Forces: Max 0.001162223 RMS 0.000376798 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000491133 RMS 0.000185337 Search for a local minimum. Step number 55 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 54 55 DE= -7.14D-05 DEPred=-6.35D-05 R= 1.12D+00 TightC=F SS= 1.41D+00 RLast= 7.02D-01 DXNew= 1.7266D+00 2.1052D+00 Trust test= 1.12D+00 RLast= 7.02D-01 DXMaxT set to 1.73D+00 ITU= 1 0 0 1 1 1 1 0 1 0 -1 0 0 0 0 0 0 0 1 1 ITU= 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00009 0.00011 0.00073 0.00097 0.00273 Eigenvalues --- 0.00406 0.00987 0.01226 0.01541 0.01705 Eigenvalues --- 0.01926 0.02079 0.02178 0.02366 0.02664 Eigenvalues --- 0.02810 0.02839 0.02998 0.03277 0.07257 Eigenvalues --- 0.09474 0.13616 0.14108 0.14723 0.15864 Eigenvalues --- 0.15988 0.16003 0.16072 0.16328 0.16476 Eigenvalues --- 0.17562 0.20605 0.26880 0.28380 0.33528 Eigenvalues --- 0.34735 0.34831 0.34842 0.34957 0.35396 Eigenvalues --- 0.35957 0.36008 0.36091 0.36557 0.38593 Eigenvalues --- 0.46239 0.54327 0.56804 0.58739 0.66850 Eigenvalues --- 0.78097 Eigenvalue 1 is 8.67D-05 Eigenvector: R5 D9 D2 D12 D7 1 0.52951 0.27235 0.26737 0.26158 0.23274 D1 R4 D5 D8 D6 1 0.22341 0.20394 0.20309 0.19980 0.16019 En-DIIS/RFO-DIIS IScMMF= 0 using points: 55 54 RFO step: Lambda=-1.43779515D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.70622 -0.70622 Iteration 1 RMS(Cart)= 0.13552756 RMS(Int)= 0.04095789 Iteration 2 RMS(Cart)= 0.04126028 RMS(Int)= 0.00914878 Iteration 3 RMS(Cart)= 0.00578842 RMS(Int)= 0.00526693 Iteration 4 RMS(Cart)= 0.00004384 RMS(Int)= 0.00526672 Iteration 5 RMS(Cart)= 0.00000064 RMS(Int)= 0.00526672 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77199 0.00048 0.00099 -0.00997 -0.00436 2.76763 R2 2.77093 0.00008 -0.00119 -0.00600 -0.00720 2.76373 R3 6.13349 0.00000 -0.01871 0.10405 0.08053 6.21403 R4 6.25449 0.00019 -0.03450 -0.27692 -0.31205 5.94244 R5 7.78404 -0.00022 0.08971 -0.45617 -0.36717 7.41687 R6 6.94090 -0.00008 -0.02576 0.05719 0.02850 6.96939 R7 6.79436 0.00017 -0.18192 -0.34411 -0.51787 6.27649 R8 2.56311 -0.00019 0.00049 -0.00177 -0.00566 2.55745 R9 2.74068 -0.00017 0.00086 -0.00515 -0.00652 2.73416 R10 2.05407 -0.00011 0.00010 0.00015 0.00025 2.05431 R11 2.76425 -0.00038 0.00108 0.00388 -0.00182 2.76243 R12 2.05454 -0.00014 0.00002 -0.00054 -0.00052 2.05402 R13 2.83027 -0.00039 0.00036 0.00266 0.00540 2.83567 R14 2.55682 -0.00049 -0.00036 -0.00178 -0.00214 2.55468 R15 2.76391 -0.00027 0.00019 -0.00065 0.00520 2.76911 R16 2.55519 0.00024 -0.00022 -0.00058 -0.00081 2.55439 R17 2.55596 -0.00041 0.00061 -0.00230 0.00180 2.55776 R18 2.05449 -0.00004 0.00013 0.00005 0.00017 2.05466 R19 2.05184 0.00005 -0.00003 -0.00011 -0.00013 2.05171 R20 2.04993 0.00005 -0.00004 0.00023 0.00019 2.05012 R21 2.05234 0.00002 0.00008 0.00046 0.00054 2.05288 R22 2.05245 -0.00006 0.00018 0.00044 0.00062 2.05307 R23 2.04988 0.00010 -0.00007 0.00001 -0.00006 2.04982 A1 2.06714 -0.00011 0.00015 -0.00025 -0.00177 2.06537 A2 1.79155 -0.00010 -0.09422 -0.02925 -0.12795 1.66359 A3 1.50439 0.00035 -0.00882 -0.03602 -0.03162 1.47276 A4 1.90708 0.00031 0.01402 -0.02212 -0.01354 1.89353 A5 1.96484 0.00032 0.06099 0.01831 0.07316 2.03800 A6 0.64157 -0.00003 -0.00889 0.04564 0.03143 0.67300 A7 1.92907 -0.00001 0.06455 0.06965 0.13624 2.06531 A8 1.39066 -0.00029 -0.05003 0.08685 0.03125 1.42191 A9 2.31857 0.00011 0.09070 0.07672 0.15343 2.47200 A10 1.12483 -0.00034 -0.00460 0.10672 0.10670 1.23153 A11 2.11111 -0.00036 0.00080 0.01072 0.02134 2.13245 A12 2.09879 -0.00002 0.00057 -0.00252 -0.00705 2.09173 A13 2.07324 0.00039 -0.00142 -0.00822 -0.01439 2.05885 A14 1.40639 0.00019 -0.05892 -0.04772 -0.11150 1.29489 A15 2.26114 -0.00003 0.02674 -0.10856 -0.09492 2.16622 A16 1.01636 0.00015 -0.08878 -0.07573 -0.16518 0.85118 A17 2.12861 0.00013 -0.00133 -0.00411 -0.00874 2.11987 A18 2.10137 0.00005 -0.00085 0.01353 0.01477 2.11614 A19 2.05295 -0.00018 0.00222 -0.00938 -0.00592 2.04702 A20 1.91982 0.00014 0.04712 0.09259 0.14396 2.06377 A21 1.85546 -0.00012 -0.01117 -0.14773 -0.15655 1.69892 A22 2.03780 0.00017 0.00015 -0.01213 -0.01104 2.02676 A23 2.08307 -0.00003 0.00085 0.00814 0.00472 2.08779 A24 2.16208 -0.00014 -0.00102 0.00359 0.00559 2.16767 A25 2.04335 -0.00023 0.00031 0.00785 0.00678 2.05014 A26 2.15662 0.00008 -0.00066 -0.00776 -0.00801 2.14861 A27 2.08258 0.00016 0.00024 -0.00065 0.00034 2.08292 A28 2.13340 0.00009 -0.00080 -0.00463 -0.00501 2.12840 A29 2.04374 0.00006 -0.00054 -0.00003 -0.00082 2.04292 A30 2.10545 -0.00016 0.00128 0.00415 0.00526 2.11071 A31 2.09941 0.00020 -0.00001 -0.00523 -0.01275 2.08667 A32 2.07651 0.00001 -0.00073 0.00208 0.00509 2.08159 A33 2.10724 -0.00020 0.00074 0.00312 0.00764 2.11489 A34 2.14381 -0.00003 -0.00008 -0.00173 -0.00181 2.14200 A35 2.10696 -0.00005 -0.00017 -0.00066 -0.00083 2.10613 A36 2.03238 0.00008 0.00025 0.00239 0.00264 2.03503 A37 2.10770 -0.00012 0.00069 0.00189 0.00256 2.11026 A38 2.14355 0.00005 -0.00071 -0.00432 -0.00504 2.13852 A39 2.03178 0.00007 0.00000 0.00235 0.00235 2.03412 D1 0.79918 0.00037 0.14300 0.08919 0.23063 1.02982 D2 -1.24341 0.00005 0.15861 0.07046 0.22690 -1.01651 D3 -1.59283 0.00030 -0.00964 0.04438 0.03698 -1.55585 D4 2.64777 -0.00002 0.00597 0.02565 0.03324 2.68101 D5 -2.44926 -0.00001 0.12804 0.07648 0.20366 -2.24560 D6 2.67388 0.00012 0.07072 -0.00170 0.05547 2.72936 D7 -1.22812 -0.00006 0.09661 -0.04561 0.03816 -1.18996 D8 0.43195 0.00013 0.09651 0.00806 0.10680 0.53876 D9 2.81314 -0.00005 0.12239 -0.03585 0.08948 2.90263 D10 1.25948 0.00021 -0.05262 -0.03864 -0.09184 1.16764 D11 -2.64252 0.00003 -0.02674 -0.08255 -0.10916 -2.75168 D12 1.72682 -0.00004 0.12758 -0.01392 0.11498 1.84180 D13 -0.00911 0.00016 -0.00052 0.02828 0.02751 0.01840 D14 3.10734 0.00021 0.00151 0.03025 0.03352 3.14086 D15 3.12108 0.00040 -0.00682 0.02676 0.01941 3.14049 D16 -0.04566 0.00045 -0.00479 0.02873 0.02542 -0.02024 D17 1.65445 -0.00010 0.03229 -0.13941 -0.10042 1.55404 D18 -1.49342 -0.00007 0.03255 -0.14476 -0.10327 -1.59669 D19 1.80424 -0.00021 -0.02184 -0.17629 -0.21824 1.58599 D20 -1.34363 -0.00018 -0.02158 -0.18164 -0.22110 -1.56473 D21 0.05986 -0.00008 0.00184 -0.00183 -0.00018 0.05968 D22 -3.08801 -0.00005 0.00210 -0.00719 -0.00304 -3.09105 D23 -3.07049 -0.00031 0.00805 -0.00037 0.00773 -3.06276 D24 0.06483 -0.00028 0.00831 -0.00572 0.00488 0.06970 D25 -1.99981 -0.00014 -0.11231 -0.19197 -0.29465 -2.29446 D26 1.11950 -0.00014 -0.11321 -0.21098 -0.31752 0.80198 D27 -0.10825 -0.00015 -0.00350 -0.05497 -0.05585 -0.16410 D28 3.01106 -0.00015 -0.00440 -0.07398 -0.07872 2.93234 D29 3.05782 -0.00020 -0.00544 -0.05721 -0.06192 2.99590 D30 -0.10605 -0.00020 -0.00634 -0.07622 -0.08480 -0.19085 D31 -0.72512 -0.00014 0.03972 -0.04418 0.00524 -0.71987 D32 2.45496 -0.00022 0.04363 -0.02675 0.02650 2.48146 D33 0.17339 0.00003 0.00622 0.05695 0.05913 0.23252 D34 -2.92972 -0.00006 0.01012 0.07438 0.08038 -2.84934 D35 -2.94482 0.00002 0.00714 0.07686 0.08320 -2.86162 D36 0.23525 -0.00006 0.01104 0.09429 0.10445 0.33971 D37 -2.21428 0.00015 -0.05790 0.02556 -0.04150 -2.25578 D38 0.91865 0.00012 -0.05735 0.02516 -0.04135 0.87729 D39 -3.08515 0.00009 0.00039 0.02766 0.03436 -3.05079 D40 0.04777 0.00006 0.00094 0.02726 0.03450 0.08228 D41 0.03248 0.00010 -0.00056 0.00701 0.00930 0.04178 D42 -3.11778 0.00007 -0.00001 0.00661 0.00945 -3.10833 D43 -0.13300 0.00005 -0.00516 -0.03516 -0.03621 -0.16922 D44 3.04546 0.00003 -0.00313 -0.01928 -0.02173 3.02373 D45 2.97181 0.00013 -0.00891 -0.05199 -0.05684 2.91498 D46 -0.13291 0.00011 -0.00687 -0.03611 -0.04235 -0.17526 D47 -3.12150 0.00009 -0.00018 0.00834 0.00821 -3.11329 D48 0.03998 -0.00007 0.00128 0.01350 0.01484 0.05482 D49 0.05939 0.00002 0.00381 0.02596 0.02972 0.08911 D50 -3.06231 -0.00015 0.00527 0.03112 0.03634 -3.02597 D51 0.01612 -0.00003 0.00117 0.00614 0.00560 0.02172 D52 -3.11908 -0.00006 0.00091 0.01160 0.00852 -3.11056 D53 3.11956 0.00000 -0.00097 -0.01038 -0.00958 3.10999 D54 -0.01564 -0.00003 -0.00123 -0.00492 -0.00665 -0.02230 Item Value Threshold Converged? Maximum Force 0.000491 0.000450 NO RMS Force 0.000185 0.000300 YES Maximum Displacement 0.672351 0.001800 NO RMS Displacement 0.173262 0.001200 NO Predicted change in Energy=-3.057837D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.390333 0.744498 -0.694785 2 8 0 -2.821443 1.784287 0.242201 3 8 0 -3.075231 -0.547290 -0.661443 4 6 0 -0.335749 -0.653623 1.458584 5 6 0 0.131364 0.584979 1.177149 6 6 0 1.370623 0.780751 0.426942 7 6 0 2.196375 -0.448167 0.182801 8 6 0 1.567565 -1.746744 0.438820 9 6 0 0.368235 -1.852261 1.057252 10 1 0 -1.259923 -0.768843 2.019304 11 1 0 -0.410424 1.475396 1.485466 12 1 0 2.129382 -2.632943 0.153882 13 1 0 -0.072962 -2.822037 1.266197 14 6 0 1.679519 2.009688 -0.044089 15 1 0 2.541844 2.196176 -0.675417 16 1 0 1.056103 2.867036 0.193459 17 6 0 3.494450 -0.403086 -0.191531 18 1 0 4.051738 -1.315600 -0.384151 19 1 0 4.040359 0.528802 -0.292439 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.464568 0.000000 3 O 1.462503 2.513411 0.000000 4 C 3.288321 3.688044 3.465628 0.000000 5 C 3.144604 3.321376 3.865837 1.353342 0.000000 6 C 3.924841 4.314468 4.765909 2.456302 1.461814 7 C 4.819803 5.492348 5.339700 2.842796 2.514039 8 C 4.812100 5.636509 4.919839 2.420215 2.836325 9 C 4.174025 4.905389 4.063781 1.446857 2.451657 10 H 3.306706 3.480649 3.245124 1.087096 2.116066 11 H 3.034427 2.730227 3.975132 2.130498 1.086938 12 H 5.705713 6.635540 5.665924 3.420062 3.923541 13 H 4.683570 5.460855 4.231298 2.192736 3.414299 14 C 4.311358 4.515687 5.433867 3.662316 2.432695 15 H 5.141412 5.456787 6.251266 4.577758 3.440694 16 H 4.143919 4.026175 5.427375 3.991596 2.651523 17 C 6.016717 6.698002 6.588043 4.178047 3.762965 18 H 6.770581 7.565860 7.173623 4.804574 4.628088 19 H 6.446875 6.996171 7.205952 4.859479 4.176492 6 7 8 9 10 6 C 0.000000 7 C 1.500570 0.000000 8 C 2.535185 1.465351 0.000000 9 C 2.887010 2.465409 1.353508 0.000000 10 H 3.443345 3.927031 3.383623 2.179504 0.000000 11 H 2.185207 3.491766 3.923021 3.444267 2.458300 12 H 3.507647 2.185995 1.087279 2.127717 4.294421 13 H 3.970940 3.458164 2.128881 1.085716 2.488303 14 C 1.351878 2.521838 3.789000 4.224579 4.540720 15 H 2.142518 2.801506 4.211576 4.910862 5.523250 16 H 2.122740 3.505839 4.648523 4.846759 4.681592 17 C 2.508909 1.351723 2.432210 3.665077 5.256009 18 H 3.498705 2.125146 2.652223 3.991722 5.855705 19 H 2.776415 2.140233 3.439122 4.579915 5.926299 11 12 13 14 15 11 H 0.000000 12 H 5.010207 0.000000 13 H 4.316236 2.474534 0.000000 14 C 2.644403 4.668575 5.304112 0.000000 15 H 3.728917 4.917139 5.982436 1.084877 0.000000 16 H 2.399301 5.603862 5.898399 1.086335 1.847275 17 C 4.646402 2.637230 4.550024 3.022779 2.810297 18 H 5.585339 2.391721 4.691072 4.098854 3.833691 19 H 4.885330 3.721245 5.529636 2.797904 2.274282 16 17 18 19 16 H 0.000000 17 C 4.097250 0.000000 18 H 5.177056 1.086440 0.000000 19 H 3.822201 1.084719 1.846715 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 16 0 2.430760 -0.247643 -0.588623 2 8 0 2.962582 -0.983758 0.560403 3 8 0 2.829082 1.148695 -0.763250 4 6 0 -0.085360 1.019328 1.107543 5 6 0 -0.256076 -0.321677 1.043544 6 6 0 -1.341253 -0.916326 0.265286 7 6 0 -2.370054 0.036355 -0.269202 8 6 0 -2.051571 1.466167 -0.231034 9 6 0 -0.972634 1.942120 0.433306 10 1 0 0.730072 1.433492 1.695180 11 1 0 0.420267 -1.001212 1.555625 12 1 0 -2.749045 2.141359 -0.720751 13 1 0 -0.764323 3.006757 0.477283 14 6 0 -1.339681 -2.246576 0.024442 15 1 0 -2.072777 -2.727888 -0.614202 16 1 0 -0.583099 -2.888847 0.466251 17 6 0 -3.583613 -0.360325 -0.713132 18 1 0 -4.291969 0.357430 -1.117377 19 1 0 -3.913143 -1.392693 -0.665805 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6710274 0.5593059 0.4759672 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 644.9123792524 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= 5.30D-04 NBF= 185 NBsUse= 185 1.00D-06 EigRej= -1.00D+00 NBFU= 185 Initial guess from the checkpoint file: "H:\Trans_states_complab\tut_ex3_xyl_chel\extra_endo_reactants_B3LYPmin.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998035 0.056755 0.001768 -0.026508 Ang= 7.19 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) = -858.197164476 A.U. after 16 cycles NFock= 16 Conv=0.59D-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 16 0.003306321 0.000794239 -0.001943723 2 8 -0.002079496 0.002872853 0.001418163 3 8 -0.003044889 -0.003788473 -0.000469298 4 6 -0.006277626 -0.002689621 0.006295089 5 6 0.004113108 0.002684238 -0.000559580 6 6 -0.000188596 -0.004117662 -0.000431778 7 6 -0.000239702 0.001239744 0.000626164 8 6 -0.000044565 0.001076336 -0.000579398 9 6 0.003467794 0.002525352 -0.003555589 10 1 -0.000802256 0.000758788 -0.000711910 11 1 -0.000311067 -0.001290011 0.000376669 12 1 -0.000037255 -0.000051547 0.000247889 13 1 0.000296820 0.000035030 0.000222783 14 6 0.001261736 -0.000289347 0.000016399 15 1 0.000235168 -0.000173623 -0.000113797 16 1 0.000016093 -0.000070173 -0.000045339 17 6 0.000495833 0.000063986 -0.000427637 18 1 -0.000121108 0.000096200 0.000119360 19 1 -0.000046312 0.000323689 -0.000484466 ------------------------------------------------------------------- Cartesian Forces: Max 0.006295089 RMS 0.001976231 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004761535 RMS 0.000928222 Search for a local minimum. Step number 56 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 55 56 DE= 5.98D-04 DEPred=-3.06D-05 R=-1.96D+01 Trust test=-1.96D+01 RLast= 1.12D+00 DXMaxT set to 8.63D-01 ITU= -1 1 0 0 1 1 1 1 0 1 0 -1 0 0 0 0 0 0 0 1 ITU= 1 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00024 0.00082 0.00105 0.00132 0.00251 Eigenvalues --- 0.00421 0.01106 0.01246 0.01525 0.01709 Eigenvalues --- 0.01923 0.02083 0.02195 0.02263 0.02460 Eigenvalues --- 0.02799 0.02838 0.02950 0.03013 0.07362 Eigenvalues --- 0.09477 0.13457 0.13982 0.15181 0.15866 Eigenvalues --- 0.15982 0.16002 0.16070 0.16224 0.16502 Eigenvalues --- 0.17470 0.19801 0.26762 0.27839 0.33349 Eigenvalues --- 0.34739 0.34839 0.34850 0.34956 0.35440 Eigenvalues --- 0.35949 0.36005 0.36090 0.36595 0.38436 Eigenvalues --- 0.45525 0.54390 0.56821 0.58767 0.65192 Eigenvalues --- 0.78355 En-DIIS/RFO-DIIS IScMMF= 0 using points: 56 55 54 RFO step: Lambda=-2.48606541D-04. DidBck=T Rises=T RFO-DIIS coefs: 0.10586 0.50183 0.39232 Iteration 1 RMS(Cart)= 0.11418050 RMS(Int)= 0.03770091 Iteration 2 RMS(Cart)= 0.04021662 RMS(Int)= 0.00536831 Iteration 3 RMS(Cart)= 0.00388861 RMS(Int)= 0.00400410 Iteration 4 RMS(Cart)= 0.00001584 RMS(Int)= 0.00400407 Iteration 5 RMS(Cart)= 0.00000016 RMS(Int)= 0.00400407 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76763 0.00320 0.00335 0.00740 0.00600 2.77363 R2 2.76373 0.00476 0.00710 -0.00121 0.00589 2.76962 R3 6.21403 -0.00121 -0.06161 0.07086 0.01246 6.22648 R4 5.94244 0.00079 0.29818 0.07234 0.37416 6.31660 R5 7.41687 0.00132 0.27847 0.14978 0.42576 7.84263 R6 6.96939 -0.00013 -0.01117 0.09902 0.09029 7.05968 R7 6.27649 0.00162 0.56411 -0.01066 0.54811 6.82460 R8 2.55745 0.00147 0.00479 -0.00115 0.00789 2.56534 R9 2.73416 0.00099 0.00535 0.00099 0.00698 2.74114 R10 2.05431 0.00023 -0.00028 -0.00010 -0.00038 2.05394 R11 2.76243 0.00025 0.00103 -0.00265 0.00322 2.76565 R12 2.05402 -0.00079 0.00045 -0.00019 0.00026 2.05428 R13 2.83567 -0.00249 -0.00503 0.00053 -0.00536 2.83031 R14 2.55468 -0.00009 0.00211 -0.00117 0.00094 2.55562 R15 2.76911 -0.00130 -0.00476 0.00136 -0.00647 2.76265 R16 2.55439 0.00055 0.00085 -0.00002 0.00082 2.55521 R17 2.55776 -0.00001 -0.00195 0.00262 -0.00173 2.55603 R18 2.05466 -0.00004 -0.00023 0.00021 -0.00002 2.05464 R19 2.05171 -0.00011 0.00013 0.00013 0.00027 2.05197 R20 2.05012 0.00022 -0.00015 -0.00016 -0.00031 2.04981 R21 2.05288 -0.00007 -0.00053 0.00010 -0.00042 2.05245 R22 2.05307 -0.00016 -0.00066 -0.00002 -0.00068 2.05240 R23 2.04982 0.00030 0.00009 -0.00011 -0.00002 2.04980 A1 2.06537 0.00015 0.00150 0.00203 0.00371 2.06908 A2 1.66359 0.00016 0.16675 -0.07009 0.10035 1.76394 A3 1.47276 0.00082 0.03318 0.01118 0.03320 1.50596 A4 1.89353 0.00109 0.00432 0.00905 0.01632 1.90985 A5 2.03800 0.00065 -0.09930 0.04440 -0.04898 1.98903 A6 0.67300 0.00017 -0.02316 -0.01527 -0.03668 0.63632 A7 2.06531 -0.00097 -0.15767 0.04590 -0.11636 1.94895 A8 1.42191 -0.00028 -0.00015 -0.04875 -0.04471 1.37720 A9 2.47200 -0.00041 -0.18758 0.04388 -0.13269 2.33931 A10 1.23153 -0.00050 -0.09285 0.00594 -0.09215 1.13937 A11 2.13245 -0.00248 -0.01953 0.00117 -0.02245 2.10999 A12 2.09173 0.00062 0.00599 -0.00320 0.00760 2.09933 A13 2.05885 0.00187 0.01365 0.00207 0.01500 2.07385 A14 1.29489 0.00034 0.13243 -0.03307 0.10484 1.39973 A15 2.16622 0.00071 0.07002 -0.01099 0.07070 2.23692 A16 0.85118 -0.00011 0.19701 -0.04455 0.15051 1.00169 A17 2.11987 0.00015 0.00855 -0.00180 0.00753 2.12740 A18 2.11614 -0.00120 -0.01273 -0.00176 -0.01406 2.10208 A19 2.04702 0.00104 0.00406 0.00373 0.00658 2.05360 A20 2.06377 0.00035 -0.15489 0.03226 -0.12522 1.93855 A21 1.69892 0.00100 0.14618 -0.01151 0.13364 1.83256 A22 2.02676 0.00137 0.00978 0.00362 0.01178 2.03854 A23 2.08779 0.00044 -0.00469 -0.00144 -0.00272 2.08507 A24 2.16767 -0.00180 -0.00443 -0.00246 -0.00851 2.15917 A25 2.05014 -0.00066 -0.00624 -0.00249 -0.00704 2.04309 A26 2.14861 -0.00030 0.00753 0.00027 0.00704 2.15565 A27 2.08292 0.00099 -0.00043 0.00228 0.00094 2.08386 A28 2.12840 0.00042 0.00492 0.00025 0.00486 2.13326 A29 2.04292 -0.00005 0.00103 0.00001 0.00117 2.04408 A30 2.11071 -0.00036 -0.00541 -0.00023 -0.00554 2.10517 A31 2.08667 0.00112 0.01141 -0.00064 0.01424 2.10090 A32 2.08159 -0.00044 -0.00414 0.00138 -0.00447 2.07712 A33 2.11489 -0.00068 -0.00725 -0.00077 -0.00979 2.10510 A34 2.14200 -0.00030 0.00166 -0.00043 0.00123 2.14323 A35 2.10613 0.00014 0.00084 -0.00075 0.00009 2.10622 A36 2.03503 0.00016 -0.00250 0.00119 -0.00131 2.03371 A37 2.11026 -0.00005 -0.00267 -0.00031 -0.00299 2.10727 A38 2.13852 -0.00005 0.00490 -0.00067 0.00422 2.14273 A39 2.03412 0.00010 -0.00210 0.00106 -0.00105 2.03308 D1 1.02982 0.00161 -0.28566 0.11682 -0.16562 0.86419 D2 -1.01651 -0.00027 -0.29099 0.13526 -0.15769 -1.17420 D3 -1.55585 0.00230 -0.02771 -0.00960 -0.03396 -1.58981 D4 2.68101 0.00041 -0.03304 0.00883 -0.02602 2.65499 D5 -2.24560 0.00011 -0.25323 0.11294 -0.13739 -2.38299 D6 2.72936 0.00069 -0.08889 0.07169 -0.00666 2.72269 D7 -1.18996 -0.00059 -0.08778 0.08158 0.00258 -1.18738 D8 0.53876 0.00010 -0.14911 0.09626 -0.05539 0.48336 D9 2.90263 -0.00119 -0.14800 0.10615 -0.04615 2.85648 D10 1.16764 0.00119 0.11135 -0.03467 0.08149 1.24912 D11 -2.75168 -0.00009 0.11245 -0.02478 0.09073 -2.66095 D12 1.84180 -0.00056 -0.17368 0.11730 -0.05800 1.78380 D13 0.01840 -0.00020 -0.02431 0.00693 -0.01732 0.00109 D14 3.14086 -0.00038 -0.03081 0.01755 -0.01437 3.12649 D15 3.14049 0.00055 -0.01356 0.00968 -0.00397 3.13651 D16 -0.02024 0.00037 -0.02007 0.02030 -0.00103 -0.02127 D17 1.55404 -0.00034 0.07185 0.02899 0.09647 1.65051 D18 -1.59669 -0.00034 0.07426 0.02586 0.09384 -1.50285 D19 1.58599 -0.00147 0.20727 -0.04502 0.17910 1.76509 D20 -1.56473 -0.00147 0.20968 -0.04815 0.17647 -1.38826 D21 0.05968 0.00057 -0.00086 -0.00259 -0.00373 0.05595 D22 -3.09105 0.00058 0.00155 -0.00572 -0.00636 -3.09740 D23 -3.06276 -0.00016 -0.01139 -0.00523 -0.01681 -3.07956 D24 0.06970 -0.00016 -0.00897 -0.00836 -0.01944 0.05027 D25 -2.29446 0.00029 0.32585 -0.07030 0.25039 -2.04407 D26 0.80198 0.00062 0.34680 -0.07697 0.26601 1.06799 D27 -0.16410 -0.00039 0.05188 -0.00562 0.04534 -0.11876 D28 2.93234 -0.00005 0.07284 -0.01229 0.06097 2.99331 D29 2.99590 -0.00019 0.05838 -0.01579 0.04269 3.03859 D30 -0.19085 0.00014 0.07934 -0.02246 0.05832 -0.13253 D31 -0.71987 0.00006 -0.02676 0.02271 -0.01011 -0.72999 D32 2.48146 -0.00037 -0.04793 0.02136 -0.03265 2.44881 D33 0.23252 0.00040 -0.05632 -0.00020 -0.05422 0.17830 D34 -2.84934 -0.00003 -0.07750 -0.00154 -0.07675 -2.92609 D35 -2.86162 -0.00002 -0.07836 0.00678 -0.07077 -2.93239 D36 0.33971 -0.00044 -0.09953 0.00543 -0.09330 0.24641 D37 -2.25578 0.00007 0.06927 -0.03476 0.03867 -2.21710 D38 0.87729 0.00005 0.06884 -0.03367 0.03934 0.91663 D39 -3.05079 -0.00027 -0.03094 0.00498 -0.02878 -3.07957 D40 0.08228 -0.00029 -0.03137 0.00608 -0.02812 0.05416 D41 0.04178 0.00019 -0.00800 -0.00209 -0.01144 0.03034 D42 -3.10833 0.00017 -0.00844 -0.00100 -0.01078 -3.11911 D43 -0.16922 0.00010 0.03525 0.00495 0.03715 -0.13207 D44 3.02373 -0.00022 0.02116 0.00425 0.02513 3.04887 D45 2.91498 0.00046 0.05577 0.00618 0.05895 2.97392 D46 -0.17526 0.00014 0.04169 0.00548 0.04693 -0.12833 D47 -3.11329 0.00012 -0.00725 0.00339 -0.00379 -3.11708 D48 0.05482 -0.00024 -0.01398 -0.00011 -0.01402 0.04079 D49 0.08911 -0.00026 -0.02869 0.00218 -0.02657 0.06254 D50 -3.02597 -0.00062 -0.03542 -0.00132 -0.03681 -3.06278 D51 0.02172 -0.00056 -0.00566 -0.00326 -0.00729 0.01443 D52 -3.11056 -0.00056 -0.00813 -0.00009 -0.00465 -3.11521 D53 3.10999 -0.00022 0.00910 -0.00254 0.00535 3.11533 D54 -0.02230 -0.00022 0.00663 0.00064 0.00799 -0.01431 Item Value Threshold Converged? Maximum Force 0.004762 0.000450 NO RMS Force 0.000928 0.000300 NO Maximum Displacement 0.624384 0.001800 NO RMS Displacement 0.149993 0.001200 NO Predicted change in Energy=-8.646329D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.510737 0.532699 -0.740117 2 8 0 -3.151853 1.513815 0.143429 3 8 0 -3.028433 -0.838339 -0.756906 4 6 0 -0.340206 -0.542426 1.493569 5 6 0 0.191552 0.676728 1.221994 6 6 0 1.444807 0.825988 0.481080 7 6 0 2.198980 -0.430022 0.169834 8 6 0 1.515258 -1.696816 0.424773 9 6 0 0.320773 -1.757396 1.056475 10 1 0 -1.270314 -0.623058 2.050112 11 1 0 -0.317204 1.582930 1.540900 12 1 0 2.025721 -2.606175 0.117127 13 1 0 -0.152399 -2.714574 1.253962 14 6 0 1.842252 2.057226 0.087370 15 1 0 2.730906 2.224141 -0.511822 16 1 0 1.267622 2.938081 0.358535 17 6 0 3.471741 -0.442867 -0.286510 18 1 0 3.968499 -1.380177 -0.519433 19 1 0 4.054528 0.461261 -0.426171 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.467743 0.000000 3 O 1.465618 2.521600 0.000000 4 C 3.294913 3.735822 3.518347 0.000000 5 C 3.342603 3.611423 4.071828 1.357519 0.000000 6 C 4.150141 4.660086 4.930768 2.466569 1.463517 7 C 4.892472 5.693032 5.324605 2.865724 2.522242 8 C 4.747246 5.671792 4.772680 2.432629 2.832220 9 C 4.060755 4.857325 3.917933 1.450550 2.443165 10 H 3.264935 3.426639 3.319138 1.086896 2.124212 11 H 3.334308 3.161161 4.300374 2.126007 1.087076 12 H 5.582728 6.616818 5.425279 3.428011 3.919485 13 H 4.481394 5.301819 3.979374 2.193379 3.408850 14 C 4.685876 5.023895 5.728933 3.674059 2.432685 15 H 5.512524 5.961608 6.527545 4.594259 3.442227 16 H 4.611821 4.648286 5.827662 3.998417 2.649000 17 C 6.078448 6.919931 6.529160 4.208269 3.780042 18 H 6.759312 7.714531 7.021897 4.828969 4.639909 19 H 6.573156 7.305083 7.208792 4.899640 4.205408 6 7 8 9 10 6 C 0.000000 7 C 1.497736 0.000000 8 C 2.524415 1.461929 0.000000 9 C 2.875483 2.464897 1.352594 0.000000 10 H 3.454487 3.950786 3.399131 2.192167 0.000000 11 H 2.191087 3.501854 3.919233 3.435034 2.456440 12 H 3.499952 2.183675 1.087269 2.123593 4.305001 13 H 3.960302 3.453042 2.122372 1.085856 2.501605 14 C 1.352375 2.514052 3.783332 4.219645 4.552400 15 H 2.143534 2.791448 4.210572 4.911307 5.538936 16 H 2.123052 3.499593 4.641980 4.840573 4.688737 17 C 2.511503 1.352159 2.430255 3.668814 5.289551 18 H 3.498172 2.123459 2.647674 3.991451 5.883957 19 H 2.786893 2.143050 3.439374 4.589292 5.971739 11 12 13 14 15 11 H 0.000000 12 H 5.006498 0.000000 13 H 4.310224 2.459340 0.000000 14 C 2.645932 4.667103 5.301853 0.000000 15 H 3.730388 4.921871 5.985178 1.084711 0.000000 16 H 2.397101 5.601050 5.896673 1.086110 1.846194 17 C 4.668981 2.633210 4.546218 3.007571 2.777145 18 H 5.602876 2.383834 4.680528 4.087160 3.810880 19 H 4.923368 3.717578 5.532360 2.775787 2.206141 16 17 18 19 16 H 0.000000 17 C 4.087179 0.000000 18 H 5.168454 1.086081 0.000000 19 H 3.810150 1.084709 1.845804 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 16 0 2.484671 -0.237254 -0.613260 2 8 0 3.137159 -1.026285 0.438386 3 8 0 2.829612 1.181510 -0.740394 4 6 0 -0.038647 0.764076 1.253999 5 6 0 -0.383518 -0.536909 1.076916 6 6 0 -1.517648 -0.929017 0.239133 7 6 0 -2.379673 0.175359 -0.290470 8 6 0 -1.888894 1.541918 -0.120494 9 6 0 -0.789582 1.827389 0.614033 10 1 0 0.805983 1.026070 1.885903 11 1 0 0.192915 -1.328624 1.548770 12 1 0 -2.468665 2.337688 -0.581762 13 1 0 -0.462140 2.854635 0.742993 14 6 0 -1.714837 -2.236634 -0.044012 15 1 0 -2.503246 -2.582548 -0.703825 16 1 0 -1.071163 -2.999516 0.384159 17 6 0 -3.584896 -0.029982 -0.868056 18 1 0 -4.162984 0.802951 -1.257428 19 1 0 -4.033424 -1.013609 -0.956897 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6474206 0.5322413 0.4626255 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 638.8491557198 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= 5.10D-04 NBF= 185 NBsUse= 185 1.00D-06 EigRej= -1.00D+00 NBFU= 185 Initial guess from the checkpoint file: "H:\Trans_states_complab\tut_ex3_xyl_chel\extra_endo_reactants_B3LYPmin.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998577 -0.048194 0.000668 0.022824 Ang= -6.11 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) = -858.197834827 A.U. after 14 cycles NFock= 14 Conv=0.79D-08 -V/T= 2.0068 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 16 0.000859769 0.001019779 0.000235446 2 8 0.000193015 -0.000717963 -0.000391106 3 8 -0.000716722 -0.000380383 0.000198439 4 6 0.000199202 0.000675874 0.000259903 5 6 0.000298336 -0.001536259 0.000160906 6 6 -0.000859834 -0.000726033 0.000131689 7 6 -0.000061333 0.000410281 0.000265538 8 6 -0.000391172 0.000082715 -0.000002749 9 6 0.000611827 0.000585732 -0.000416852 10 1 -0.000151557 0.000307173 -0.000380349 11 1 0.000132661 0.000057570 -0.000185532 12 1 -0.000091997 0.000000606 0.000131753 13 1 -0.000010657 -0.000041584 0.000115586 14 6 -0.000270578 0.000221639 0.000294264 15 1 -0.000093064 0.000016786 -0.000246826 16 1 0.000115890 0.000062766 0.000070819 17 6 0.000133941 -0.000100660 -0.000202801 18 1 -0.000022268 0.000032259 0.000018136 19 1 0.000124541 0.000029703 -0.000056263 ------------------------------------------------------------------- Cartesian Forces: Max 0.001536259 RMS 0.000410490 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001176627 RMS 0.000223620 Search for a local minimum. Step number 57 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 55 56 57 DE= -6.70D-04 DEPred=-8.65D-04 R= 7.75D-01 TightC=F SS= 1.41D+00 RLast= 1.06D+00 DXNew= 1.4519D+00 3.1796D+00 Trust test= 7.75D-01 RLast= 1.06D+00 DXMaxT set to 1.45D+00 ITU= 1 -1 1 0 0 1 1 1 1 0 1 0 -1 0 0 0 0 0 0 0 ITU= 1 1 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00011 0.00060 0.00094 0.00140 0.00276 Eigenvalues --- 0.00381 0.01084 0.01211 0.01345 0.01755 Eigenvalues --- 0.01928 0.01992 0.02105 0.02291 0.02461 Eigenvalues --- 0.02803 0.02840 0.02953 0.03012 0.07148 Eigenvalues --- 0.09539 0.11474 0.13974 0.14592 0.15870 Eigenvalues --- 0.15984 0.16004 0.16038 0.16260 0.16603 Eigenvalues --- 0.17387 0.19879 0.26932 0.28258 0.32376 Eigenvalues --- 0.34742 0.34818 0.34844 0.34956 0.35383 Eigenvalues --- 0.35955 0.36005 0.36076 0.36512 0.38476 Eigenvalues --- 0.45895 0.54777 0.56861 0.58488 0.66716 Eigenvalues --- 0.77961 En-DIIS/RFO-DIIS IScMMF= 0 using points: 57 56 55 54 RFO step: Lambda=-1.42350495D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.13433 0.12042 -0.89296 0.63820 Iteration 1 RMS(Cart)= 0.02554594 RMS(Int)= 0.00234276 Iteration 2 RMS(Cart)= 0.00039399 RMS(Int)= 0.00230912 Iteration 3 RMS(Cart)= 0.00000053 RMS(Int)= 0.00230912 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77363 -0.00078 -0.00120 0.00274 -0.00099 2.77264 R2 2.76962 0.00061 0.00004 0.00152 0.00155 2.77117 R3 6.22648 0.00005 0.03910 -0.01308 0.02793 6.25442 R4 6.31660 0.00003 0.00194 0.00214 0.00564 6.32224 R5 7.84263 -0.00042 -0.11741 0.06401 -0.05463 7.78800 R6 7.05968 -0.00028 0.04267 0.02943 0.07322 7.13290 R7 6.82460 0.00020 0.10610 -0.05939 0.04430 6.86890 R8 2.56534 -0.00118 -0.00083 -0.00057 0.00018 2.56552 R9 2.74114 -0.00032 -0.00150 0.00029 -0.00117 2.73997 R10 2.05394 -0.00009 -0.00008 0.00007 -0.00001 2.05393 R11 2.76565 -0.00055 -0.00101 -0.00147 -0.00039 2.76525 R12 2.05428 -0.00007 -0.00012 -0.00025 -0.00037 2.05391 R13 2.83031 -0.00034 0.00033 -0.00074 -0.00056 2.82975 R14 2.55562 0.00017 -0.00009 0.00050 0.00041 2.55603 R15 2.76265 -0.00016 0.00028 0.00034 -0.00057 2.76208 R16 2.55521 0.00030 0.00011 0.00037 0.00048 2.55569 R17 2.55603 -0.00054 -0.00033 0.00104 -0.00042 2.55561 R18 2.05464 -0.00008 -0.00007 -0.00004 -0.00011 2.05453 R19 2.05197 0.00006 0.00002 0.00008 0.00011 2.05208 R20 2.04981 0.00006 0.00004 0.00000 0.00004 2.04985 R21 2.05245 0.00001 0.00001 -0.00013 -0.00012 2.05233 R22 2.05240 -0.00004 -0.00009 -0.00014 -0.00024 2.05216 R23 2.04980 0.00010 0.00005 0.00002 0.00007 2.04987 A1 2.06908 -0.00040 -0.00009 -0.00051 -0.00051 2.06858 A2 1.76394 0.00012 0.06603 -0.05275 0.01397 1.77791 A3 1.50596 0.00040 0.00437 0.00993 0.00625 1.51222 A4 1.90985 0.00022 -0.01393 0.01849 0.00595 1.91580 A5 1.98903 0.00034 -0.04305 0.05006 0.01149 2.00052 A6 0.63632 -0.00014 0.01111 -0.00633 0.00564 0.64196 A7 1.94895 0.00000 -0.03925 0.02336 -0.01858 1.93037 A8 1.37720 -0.00020 0.04717 -0.02836 0.02184 1.39903 A9 2.33931 -0.00011 -0.06070 0.03224 -0.02234 2.31697 A10 1.13937 -0.00023 0.01896 0.01082 0.02479 1.16417 A11 2.10999 -0.00019 0.00169 -0.00206 -0.00178 2.10821 A12 2.09933 -0.00007 -0.00129 -0.00052 0.00010 2.09943 A13 2.07385 0.00026 -0.00037 0.00258 0.00169 2.07554 A14 1.39973 -0.00012 0.03892 -0.02400 0.01774 1.41748 A15 2.23692 -0.00015 -0.03885 -0.00411 -0.03573 2.20120 A16 1.00169 0.00005 0.05836 -0.04023 0.01697 1.01865 A17 2.12740 0.00030 -0.00002 0.00120 0.00177 2.12917 A18 2.10208 0.00006 0.00264 -0.00294 -0.00004 2.10204 A19 2.05360 -0.00037 -0.00263 0.00174 -0.00173 2.05187 A20 1.93855 0.00020 -0.02273 0.01046 -0.01366 1.92489 A21 1.83256 -0.00031 -0.01183 0.00863 -0.00393 1.82863 A22 2.03854 0.00004 -0.00137 0.00261 -0.00013 2.03841 A23 2.08507 -0.00013 0.00007 -0.00147 0.00038 2.08545 A24 2.15917 0.00009 0.00120 -0.00110 -0.00027 2.15890 A25 2.04309 -0.00029 0.00050 -0.00194 -0.00030 2.04279 A26 2.15565 0.00030 -0.00049 0.00150 0.00048 2.15613 A27 2.08386 -0.00001 0.00000 0.00053 -0.00006 2.08380 A28 2.13326 -0.00004 0.00010 0.00092 0.00090 2.13416 A29 2.04408 0.00014 0.00044 0.00006 0.00055 2.04463 A30 2.10517 -0.00010 -0.00056 -0.00091 -0.00143 2.10373 A31 2.10090 0.00016 -0.00132 0.00097 0.00079 2.10169 A32 2.07712 -0.00012 0.00135 -0.00049 0.00030 2.07742 A33 2.10510 -0.00004 -0.00004 -0.00047 -0.00110 2.10400 A34 2.14323 -0.00001 -0.00023 0.00009 -0.00014 2.14309 A35 2.10622 0.00009 -0.00004 0.00011 0.00007 2.10628 A36 2.03371 -0.00007 0.00027 -0.00020 0.00007 2.03378 A37 2.10727 -0.00008 -0.00037 -0.00048 -0.00085 2.10642 A38 2.14273 0.00014 -0.00008 0.00075 0.00067 2.14341 A39 2.03308 -0.00006 0.00046 -0.00026 0.00020 2.03328 D1 0.86419 0.00026 -0.09272 0.10350 0.01343 0.87762 D2 -1.17420 0.00006 -0.10672 0.11099 0.00401 -1.17019 D3 -1.58981 0.00008 0.01357 -0.00716 0.00921 -1.58059 D4 2.65499 -0.00012 -0.00042 0.00032 -0.00020 2.65479 D5 -2.38299 0.00000 -0.08228 0.09967 0.01902 -2.36396 D6 2.72269 0.00006 -0.05067 0.08371 0.03943 2.76212 D7 -1.18738 0.00007 -0.07724 0.09763 0.02545 -1.16193 D8 0.48336 0.00027 -0.06744 0.09232 0.02255 0.50591 D9 2.85648 0.00029 -0.09401 0.10624 0.00857 2.86504 D10 1.24912 0.00024 0.03510 -0.01522 0.02295 1.27207 D11 -2.66095 0.00025 0.00854 -0.00130 0.00897 -2.65198 D12 1.78380 -0.00019 -0.09379 0.10087 0.00617 1.78997 D13 0.00109 0.00006 0.00515 -0.00245 0.00277 0.00385 D14 3.12649 -0.00006 0.00524 -0.00249 0.00231 3.12880 D15 3.13651 0.00015 0.01057 -0.00237 0.00784 -3.13883 D16 -0.02127 0.00003 0.01067 -0.00241 0.00738 -0.01389 D17 1.65051 0.00001 -0.04181 0.01817 -0.02633 1.62417 D18 -1.50285 0.00001 -0.04312 0.01872 -0.02813 -1.53097 D19 1.76509 0.00003 -0.01181 -0.03414 -0.03703 1.72806 D20 -1.38826 0.00002 -0.01312 -0.03359 -0.03882 -1.42709 D21 0.05595 -0.00004 -0.00221 -0.00225 -0.00458 0.05137 D22 -3.09740 -0.00005 -0.00353 -0.00171 -0.00637 -3.10378 D23 -3.07956 -0.00013 -0.00756 -0.00232 -0.00958 -3.08914 D24 0.05027 -0.00013 -0.00888 -0.00178 -0.01137 0.03890 D25 -2.04407 -0.00016 0.06007 -0.04280 0.01516 -2.02892 D26 1.06799 -0.00017 0.05715 -0.04139 0.01445 1.08244 D27 -0.11876 -0.00006 -0.00497 0.00927 0.00368 -0.11508 D28 2.99331 -0.00008 -0.00789 0.01068 0.00297 2.99628 D29 3.03859 0.00005 -0.00513 0.00935 0.00411 3.04270 D30 -0.13253 0.00003 -0.00804 0.01076 0.00340 -0.12912 D31 -0.72999 -0.00015 -0.03592 0.01055 -0.02873 -0.75871 D32 2.44881 -0.00018 -0.03706 0.00760 -0.03284 2.41597 D33 0.17830 0.00001 0.00216 -0.01182 -0.00831 0.16998 D34 -2.92609 -0.00002 0.00102 -0.01478 -0.01243 -2.93852 D35 -2.93239 0.00003 0.00524 -0.01329 -0.00759 -2.93998 D36 0.24641 0.00000 0.00410 -0.01625 -0.01170 0.23470 D37 -2.21710 0.00012 0.04695 -0.02436 0.02475 -2.19235 D38 0.91663 0.00004 0.04658 -0.02441 0.02433 0.94096 D39 -3.07957 0.00017 0.00453 -0.00208 0.00094 -3.07863 D40 0.05416 0.00010 0.00417 -0.00213 0.00052 0.05468 D41 0.03034 0.00016 0.00134 -0.00050 0.00019 0.03053 D42 -3.11911 0.00008 0.00097 -0.00055 -0.00023 -3.11935 D43 -0.13207 -0.00001 0.00043 0.00801 0.00681 -0.12526 D44 3.04887 0.00004 0.00067 0.00601 0.00652 3.05538 D45 2.97392 0.00003 0.00149 0.01086 0.01075 2.98468 D46 -0.12833 0.00008 0.00173 0.00886 0.01046 -0.11786 D47 -3.11708 0.00001 0.00174 -0.00116 0.00060 -3.11648 D48 0.04079 0.00000 0.00073 -0.00227 -0.00151 0.03928 D49 0.06254 -0.00002 0.00056 -0.00414 -0.00360 0.05893 D50 -3.06278 -0.00002 -0.00045 -0.00524 -0.00571 -3.06849 D51 0.01443 0.00003 -0.00061 -0.00073 -0.00048 0.01395 D52 -3.11521 0.00004 0.00072 -0.00129 0.00133 -3.11388 D53 3.11533 -0.00001 -0.00084 0.00136 -0.00014 3.11520 D54 -0.01431 -0.00001 0.00049 0.00081 0.00168 -0.01263 Item Value Threshold Converged? Maximum Force 0.001177 0.000450 NO RMS Force 0.000224 0.000300 YES Maximum Displacement 0.135653 0.001800 NO RMS Displacement 0.025795 0.001200 NO Predicted change in Energy=-2.151454D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.470661 0.525709 -0.768718 2 8 0 -3.136798 1.527103 0.071644 3 8 0 -3.003946 -0.840214 -0.786266 4 6 0 -0.335228 -0.545467 1.521825 5 6 0 0.195126 0.673759 1.247370 6 6 0 1.440694 0.825747 0.494554 7 6 0 2.189493 -0.429256 0.168072 8 6 0 1.510342 -1.696200 0.432576 9 6 0 0.323413 -1.758432 1.077739 10 1 0 -1.263621 -0.626104 2.081213 11 1 0 -0.309597 1.579674 1.572769 12 1 0 2.017719 -2.605679 0.120420 13 1 0 -0.144130 -2.716991 1.282123 14 6 0 1.835903 2.058704 0.103230 15 1 0 2.718188 2.227353 -0.504860 16 1 0 1.265673 2.938932 0.385248 17 6 0 3.452747 -0.441463 -0.314689 18 1 0 3.944170 -1.378869 -0.557741 19 1 0 4.032004 0.462712 -0.468309 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.467220 0.000000 3 O 1.466440 2.521477 0.000000 4 C 3.309696 3.774568 3.540652 0.000000 5 C 3.345587 3.634865 4.081892 1.357612 0.000000 6 C 4.121235 4.650181 4.916375 2.467673 1.463308 7 C 4.848357 5.675034 5.296362 2.867118 2.521711 8 C 4.714698 5.667086 4.753639 2.432443 2.830263 9 C 4.053832 4.876476 3.922875 1.449932 2.441471 10 H 3.302382 3.490481 3.361102 1.086890 2.124354 11 H 3.356129 3.201438 4.322085 2.125906 1.086882 12 H 5.544522 6.606914 5.399636 3.427064 3.917470 13 H 4.487071 5.332321 3.997383 2.193055 3.407856 14 C 4.653693 5.001135 5.711310 3.675313 2.432957 15 H 5.467118 5.924827 6.498613 4.595577 3.442355 16 H 4.595158 4.633935 5.820999 3.999466 2.649592 17 C 6.018997 6.888149 6.486159 4.210980 3.780984 18 H 6.694923 7.679903 6.972710 4.830362 4.639724 19 H 6.509906 7.267475 7.162632 4.904056 4.208293 6 7 8 9 10 6 C 0.000000 7 C 1.497439 0.000000 8 C 2.523670 1.461627 0.000000 9 C 2.875135 2.465047 1.352371 0.000000 10 H 3.455239 3.952575 3.399703 2.192670 0.000000 11 H 2.189628 3.500632 3.917086 3.433468 2.456447 12 H 3.499660 2.183711 1.087210 2.122489 4.304721 13 H 3.960167 3.452627 2.121561 1.085912 2.502721 14 C 1.352592 2.513797 3.783353 4.219931 4.552763 15 H 2.143669 2.791044 4.210932 4.911827 5.539385 16 H 2.123236 3.499329 4.641827 4.840726 4.688615 17 C 2.511783 1.352412 2.430166 3.669604 5.293256 18 H 3.497864 2.123078 2.646686 3.991083 5.886580 19 H 2.788152 2.143697 3.439662 4.591012 5.977393 11 12 13 14 15 11 H 0.000000 12 H 5.004288 0.000000 13 H 4.309661 2.456733 0.000000 14 C 2.644274 4.667957 5.302601 0.000000 15 H 3.728742 4.923396 5.986043 1.084732 0.000000 16 H 2.395677 5.601645 5.897575 1.086047 1.846195 17 C 4.669338 2.632956 4.545916 3.006605 2.774584 18 H 5.602373 2.382473 4.678661 4.086390 3.809287 19 H 4.925759 3.717387 5.533047 2.774294 2.200320 16 17 18 19 16 H 0.000000 17 C 4.086597 0.000000 18 H 5.167880 1.085957 0.000000 19 H 3.809569 1.084744 1.845842 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 16 0 2.460626 -0.234367 -0.614902 2 8 0 3.138794 -1.035818 0.410036 3 8 0 2.818707 1.181533 -0.747004 4 6 0 -0.053085 0.779259 1.284546 5 6 0 -0.391030 -0.524053 1.110523 6 6 0 -1.507556 -0.927907 0.255220 7 6 0 -2.360906 0.168519 -0.303322 8 6 0 -1.881124 1.538154 -0.129359 9 6 0 -0.798165 1.833720 0.624796 10 1 0 0.783381 1.047945 1.924439 11 1 0 0.178818 -1.310519 1.598433 12 1 0 -2.455635 2.329225 -0.604932 13 1 0 -0.481279 2.864081 0.755724 14 6 0 -1.696523 -2.239054 -0.018077 15 1 0 -2.470766 -2.593411 -0.690105 16 1 0 -1.060080 -2.996019 0.430747 17 6 0 -3.547960 -0.046347 -0.914674 18 1 0 -4.118604 0.782031 -1.323892 19 1 0 -3.987767 -1.032928 -1.014156 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6245551 0.5364267 0.4670644 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 639.1391309132 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= 5.07D-04 NBF= 185 NBsUse= 185 1.00D-06 EigRej= -1.00D+00 NBFU= 185 Initial guess from the checkpoint file: "H:\Trans_states_complab\tut_ex3_xyl_chel\extra_endo_reactants_B3LYPmin.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.002293 0.000632 -0.000925 Ang= 0.29 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) = -858.197880925 A.U. after 13 cycles NFock= 13 Conv=0.85D-08 -V/T= 2.0068 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 16 0.000689154 -0.000239954 -0.000073725 2 8 0.000041108 -0.000331032 -0.000030460 3 8 -0.000277374 0.000492624 0.000233822 4 6 0.000220232 0.001169078 -0.000172989 5 6 0.000042794 -0.001267765 0.000263572 6 6 -0.000658464 -0.000643692 0.000106174 7 6 0.000162940 0.000390177 -0.000118497 8 6 -0.000153093 -0.000095270 0.000095569 9 6 0.000436168 0.000059763 -0.000209809 10 1 0.000019647 0.000232549 -0.000138382 11 1 -0.000058471 0.000174762 -0.000180132 12 1 -0.000012805 0.000024497 0.000042265 13 1 -0.000095448 -0.000005473 0.000009196 14 6 -0.000422132 0.000081209 0.000379200 15 1 -0.000108637 0.000050972 -0.000172050 16 1 0.000080248 0.000089223 0.000048039 17 6 -0.000098452 -0.000147682 -0.000100956 18 1 0.000065932 -0.000005097 -0.000001213 19 1 0.000126653 -0.000028889 0.000020377 ------------------------------------------------------------------- Cartesian Forces: Max 0.001267765 RMS 0.000326708 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001151942 RMS 0.000185318 Search for a local minimum. Step number 58 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 55 57 58 DE= -4.61D-05 DEPred=-2.15D-05 R= 2.14D+00 TightC=F SS= 1.41D+00 RLast= 1.70D-01 DXNew= 2.4418D+00 5.0936D-01 Trust test= 2.14D+00 RLast= 1.70D-01 DXMaxT set to 1.45D+00 ITU= 1 1 -1 1 0 0 1 1 1 1 0 1 0 -1 0 0 0 0 0 0 ITU= 0 1 1 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00012 0.00040 0.00086 0.00145 0.00209 Eigenvalues --- 0.00412 0.00974 0.01244 0.01372 0.01717 Eigenvalues --- 0.01955 0.02101 0.02189 0.02276 0.02442 Eigenvalues --- 0.02805 0.02836 0.02910 0.03085 0.07135 Eigenvalues --- 0.09464 0.09690 0.13889 0.14669 0.15880 Eigenvalues --- 0.15986 0.16004 0.16021 0.16289 0.16731 Eigenvalues --- 0.17265 0.19938 0.26934 0.28297 0.32272 Eigenvalues --- 0.34742 0.34838 0.34915 0.34989 0.35407 Eigenvalues --- 0.35963 0.36012 0.36085 0.36657 0.39679 Eigenvalues --- 0.46418 0.54690 0.56654 0.58526 0.69277 Eigenvalues --- 0.77058 En-DIIS/RFO-DIIS IScMMF= 0 using points: 58 57 56 55 54 RFO step: Lambda=-1.18408808D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.66560 0.77769 0.07004 -1.65673 1.14341 Iteration 1 RMS(Cart)= 0.05200607 RMS(Int)= 0.00410072 Iteration 2 RMS(Cart)= 0.00191244 RMS(Int)= 0.00389500 Iteration 3 RMS(Cart)= 0.00000401 RMS(Int)= 0.00389500 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00389500 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77264 -0.00024 -0.00085 0.00514 -0.00033 2.77231 R2 2.77117 -0.00036 0.00033 0.00216 0.00249 2.77366 R3 6.25442 0.00004 0.06782 -0.02666 0.04433 6.29875 R4 6.32224 -0.00003 0.05965 -0.00574 0.05897 6.38122 R5 7.78800 -0.00044 -0.12672 0.08561 -0.04508 7.74293 R6 7.13290 -0.00021 0.07188 0.04473 0.11796 7.25086 R7 6.86890 0.00007 0.25686 -0.10334 0.14977 7.01867 R8 2.56552 -0.00115 -0.00027 -0.00095 0.00136 2.56687 R9 2.73997 0.00010 -0.00125 0.00063 -0.00017 2.73981 R10 2.05393 -0.00011 -0.00020 0.00002 -0.00018 2.05375 R11 2.76525 -0.00042 -0.00112 -0.00279 0.00017 2.76543 R12 2.05391 0.00012 -0.00006 -0.00029 -0.00036 2.05355 R13 2.82975 0.00001 0.00000 -0.00088 -0.00152 2.82824 R14 2.55603 0.00000 -0.00024 0.00069 0.00045 2.55648 R15 2.76208 -0.00007 -0.00031 0.00057 -0.00179 2.76028 R16 2.55569 0.00012 0.00015 0.00061 0.00077 2.55646 R17 2.55561 -0.00029 -0.00069 0.00173 -0.00053 2.55509 R18 2.05453 -0.00004 -0.00009 -0.00006 -0.00014 2.05439 R19 2.05208 0.00005 0.00006 0.00019 0.00024 2.05232 R20 2.04985 0.00002 0.00001 -0.00006 -0.00006 2.04979 R21 2.05233 0.00004 0.00000 -0.00017 -0.00017 2.05216 R22 2.05216 0.00003 -0.00019 -0.00021 -0.00041 2.05175 R23 2.04987 0.00004 0.00005 0.00001 0.00006 2.04993 A1 2.06858 -0.00035 0.00066 -0.00052 -0.00181 2.06676 A2 1.77791 0.00006 0.12669 -0.08623 0.04218 1.82009 A3 1.51222 0.00033 0.01067 0.01841 0.01506 1.52728 A4 1.91580 0.00016 -0.02440 0.03230 0.01029 1.92609 A5 2.00052 0.00024 -0.08674 0.08515 0.00530 2.00582 A6 0.64196 -0.00015 0.01239 -0.00828 0.00471 0.64667 A7 1.93037 -0.00001 -0.07993 0.03427 -0.05148 1.87888 A8 1.39903 -0.00010 0.06993 -0.04072 0.03437 1.43340 A9 2.31697 -0.00005 -0.11944 0.04766 -0.06109 2.25588 A10 1.16417 -0.00018 0.01308 0.02189 0.02775 1.19192 A11 2.10821 0.00000 0.00029 -0.00328 -0.00508 2.10313 A12 2.09943 -0.00012 -0.00122 -0.00066 0.00065 2.10008 A13 2.07554 0.00012 0.00099 0.00395 0.00441 2.07995 A14 1.41748 -0.00010 0.07870 -0.03592 0.04902 1.46649 A15 2.20120 -0.00008 -0.04873 -0.01219 -0.04893 2.15226 A16 1.01865 -0.00002 0.11999 -0.06180 0.05608 1.07474 A17 2.12917 0.00012 0.00041 0.00187 0.00182 2.13099 A18 2.10204 0.00011 0.00274 -0.00521 -0.00212 2.09992 A19 2.05187 -0.00023 -0.00314 0.00333 0.00030 2.05216 A20 1.92489 0.00019 -0.05333 0.01525 -0.04277 1.88212 A21 1.82863 -0.00039 -0.00172 0.01265 0.01149 1.84012 A22 2.03841 0.00014 -0.00064 0.00428 0.00298 2.04139 A23 2.08545 -0.00033 -0.00029 -0.00236 -0.00098 2.08447 A24 2.15890 0.00019 0.00084 -0.00189 -0.00202 2.15687 A25 2.04279 -0.00023 -0.00004 -0.00316 -0.00219 2.04060 A26 2.15613 0.00040 -0.00008 0.00240 0.00185 2.15798 A27 2.08380 -0.00018 0.00023 0.00087 0.00055 2.08435 A28 2.13416 -0.00013 0.00059 0.00130 0.00160 2.13575 A29 2.04463 0.00007 0.00079 0.00025 0.00115 2.04578 A30 2.10373 0.00005 -0.00135 -0.00144 -0.00267 2.10106 A31 2.10169 0.00009 -0.00048 0.00163 0.00343 2.10512 A32 2.07742 -0.00012 0.00171 -0.00080 -0.00021 2.07721 A33 2.10400 0.00003 -0.00125 -0.00082 -0.00326 2.10074 A34 2.14309 0.00003 -0.00021 -0.00001 -0.00022 2.14287 A35 2.10628 0.00007 -0.00013 0.00033 0.00020 2.10648 A36 2.03378 -0.00010 0.00034 -0.00032 0.00002 2.03380 A37 2.10642 0.00000 -0.00084 -0.00071 -0.00155 2.10487 A38 2.14341 0.00011 0.00021 0.00119 0.00139 2.14480 A39 2.03328 -0.00011 0.00067 -0.00047 0.00020 2.03348 D1 0.87762 0.00012 -0.19104 0.17062 -0.01635 0.86127 D2 -1.17019 0.00002 -0.21157 0.18002 -0.03134 -1.20152 D3 -1.58059 0.00000 0.01646 -0.00851 0.01116 -1.56943 D4 2.65479 -0.00010 -0.00407 0.00088 -0.00383 2.65096 D5 -2.36396 0.00002 -0.17002 0.16659 -0.00198 -2.36595 D6 2.76212 0.00005 -0.10217 0.14140 0.04979 2.81191 D7 -1.16193 0.00013 -0.14420 0.16030 0.02512 -1.13680 D8 0.50591 0.00029 -0.13352 0.15291 0.01464 0.52055 D9 2.86504 0.00037 -0.17555 0.17181 -0.01002 2.85502 D10 1.27207 0.00027 0.06650 -0.02020 0.05061 1.32269 D11 -2.65198 0.00035 0.02447 -0.00129 0.02595 -2.62603 D12 1.78997 -0.00013 -0.17531 0.16586 -0.01231 1.77766 D13 0.00385 0.00005 0.00636 -0.00345 0.00295 0.00680 D14 3.12880 -0.00007 0.00762 -0.00402 0.00303 3.13184 D15 -3.13883 0.00004 0.01662 -0.00336 0.01244 -3.12639 D16 -0.01389 -0.00008 0.01788 -0.00394 0.01253 -0.00136 D17 1.62417 0.00004 -0.05226 0.02441 -0.03143 1.59274 D18 -1.53097 0.00005 -0.05471 0.02542 -0.03434 -1.56531 D19 1.72806 0.00014 0.01510 -0.06088 -0.03126 1.69680 D20 -1.42709 0.00014 0.01265 -0.05986 -0.03417 -1.46126 D21 0.05137 -0.00004 -0.00320 -0.00408 -0.00809 0.04328 D22 -3.10378 -0.00004 -0.00565 -0.00306 -0.01100 -3.11477 D23 -3.08914 -0.00003 -0.01331 -0.00415 -0.01747 -3.10661 D24 0.03890 -0.00003 -0.01576 -0.00314 -0.02038 0.01852 D25 -2.02892 -0.00012 0.13651 -0.06462 0.06569 -1.96322 D26 1.08244 -0.00014 0.13339 -0.06351 0.06473 1.14717 D27 -0.11508 -0.00005 -0.00413 0.01475 0.01045 -0.10463 D28 2.99628 -0.00007 -0.00725 0.01586 0.00948 3.00576 D29 3.04270 0.00006 -0.00543 0.01538 0.01039 3.05309 D30 -0.12912 0.00004 -0.00856 0.01649 0.00942 -0.11970 D31 -0.75871 -0.00016 -0.05650 0.01343 -0.04705 -0.80576 D32 2.41597 -0.00014 -0.06052 0.00921 -0.05515 2.36081 D33 0.16998 0.00001 -0.00097 -0.01917 -0.01890 0.15108 D34 -2.93852 0.00004 -0.00499 -0.02339 -0.02700 -2.96552 D35 -2.93998 0.00004 0.00232 -0.02032 -0.01792 -2.95789 D36 0.23470 0.00007 -0.00170 -0.02454 -0.02602 0.20868 D37 -2.19235 0.00008 0.08131 -0.03482 0.05035 -2.14200 D38 0.94096 0.00002 0.08093 -0.03508 0.04971 0.99067 D39 -3.07863 0.00014 0.00393 -0.00217 -0.00074 -3.07937 D40 0.05468 0.00008 0.00356 -0.00244 -0.00138 0.05330 D41 0.03053 0.00012 0.00055 -0.00088 -0.00169 0.02884 D42 -3.11935 0.00006 0.00017 -0.00114 -0.00233 -3.12167 D43 -0.12526 0.00000 0.00396 0.01312 0.01489 -0.11037 D44 3.05538 0.00004 0.00287 0.00983 0.01289 3.06827 D45 2.98468 -0.00001 0.00778 0.01719 0.02267 3.00735 D46 -0.11786 0.00002 0.00669 0.01390 0.02066 -0.09720 D47 -3.11648 -0.00003 0.00262 -0.00211 0.00046 -3.11602 D48 0.03928 0.00004 -0.00018 -0.00346 -0.00369 0.03560 D49 0.05893 -0.00001 -0.00149 -0.00635 -0.00779 0.05115 D50 -3.06849 0.00007 -0.00428 -0.00770 -0.01193 -3.08042 D51 0.01395 0.00004 -0.00209 -0.00110 -0.00136 0.01260 D52 -3.11388 0.00004 0.00040 -0.00213 0.00157 -3.11231 D53 3.11520 0.00000 -0.00093 0.00234 0.00080 3.11600 D54 -0.01263 0.00000 0.00156 0.00131 0.00372 -0.00891 Item Value Threshold Converged? Maximum Force 0.001152 0.000450 NO RMS Force 0.000185 0.000300 YES Maximum Displacement 0.233507 0.001800 NO RMS Displacement 0.053417 0.001200 NO Predicted change in Energy=-5.384662D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.411094 0.485470 -0.819746 2 8 0 -3.154014 1.490824 -0.051922 3 8 0 -2.930919 -0.886538 -0.860810 4 6 0 -0.327787 -0.530675 1.575496 5 6 0 0.210617 0.685375 1.299078 6 6 0 1.443809 0.831970 0.524941 7 6 0 2.170670 -0.424961 0.162006 8 6 0 1.489516 -1.686691 0.440659 9 6 0 0.317135 -1.743570 1.111809 10 1 0 -1.252767 -0.605513 2.141128 11 1 0 -0.280101 1.592925 1.640327 12 1 0 1.981761 -2.599818 0.115461 13 1 0 -0.147544 -2.701783 1.324846 14 6 0 1.847813 2.066080 0.145593 15 1 0 2.720926 2.232898 -0.476035 16 1 0 1.294171 2.948901 0.451225 17 6 0 3.412771 -0.444422 -0.373649 18 1 0 3.884958 -1.385022 -0.640380 19 1 0 3.991571 0.455569 -0.551826 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.467045 0.000000 3 O 1.467756 2.521095 0.000000 4 C 3.333152 3.836992 3.583089 0.000000 5 C 3.376795 3.714120 4.123745 1.358331 0.000000 6 C 4.097380 4.680473 4.900185 2.469619 1.463401 7 C 4.773394 5.662884 5.223545 2.872528 2.523408 8 C 4.639145 5.648151 4.676998 2.434506 2.828280 9 C 4.017805 4.885125 3.895585 1.449843 2.438482 10 H 3.361360 3.580341 3.450624 1.086797 2.125308 11 H 3.437957 3.336691 4.407976 2.125124 1.086692 12 H 5.448926 6.567919 5.293662 3.427400 3.915405 13 H 4.458869 5.339691 3.977359 2.192948 3.406139 14 C 4.644189 5.038670 5.706757 3.677090 2.432547 15 H 5.432244 5.936789 6.467015 4.597909 3.442021 16 H 4.627402 4.708024 5.855203 4.000273 2.648867 17 C 5.914483 6.853564 6.377711 4.218813 3.785267 18 H 6.570478 7.626526 6.837635 4.836035 4.642071 19 H 6.408338 7.237474 7.058157 4.914776 4.215954 6 7 8 9 10 6 C 0.000000 7 C 1.496638 0.000000 8 C 2.520485 1.460679 0.000000 9 C 2.871796 2.465046 1.352093 0.000000 10 H 3.456868 3.958465 3.403036 2.195282 0.000000 11 H 2.189749 3.501938 3.914923 3.430484 2.455608 12 H 3.497747 2.183542 1.087134 2.120578 4.306130 13 H 3.957229 3.451120 2.119472 1.086040 2.506428 14 C 1.352831 2.511929 3.781366 4.217817 4.553368 15 H 2.143731 2.788206 4.209498 4.910373 5.540429 16 H 2.123494 3.497835 4.639719 4.838415 4.687913 17 C 2.512658 1.352819 2.430070 3.671149 5.302574 18 H 3.497461 2.122339 2.645334 3.991001 5.894119 19 H 2.791450 2.144893 3.440142 4.594058 5.990073 11 12 13 14 15 11 H 0.000000 12 H 5.002032 0.000000 13 H 4.308319 2.450908 0.000000 14 C 2.643127 4.667917 5.301377 0.000000 15 H 3.727561 4.924568 5.985179 1.084701 0.000000 16 H 2.393944 5.601232 5.896778 1.085958 1.846105 17 C 4.673776 2.633011 4.544932 3.003552 2.767160 18 H 5.605132 2.381004 4.675152 4.083848 3.804119 19 H 4.934196 3.717525 5.533808 2.770530 2.186134 16 17 18 19 16 H 0.000000 17 C 4.084548 0.000000 18 H 5.165915 1.085742 0.000000 19 H 3.807727 1.084776 1.845801 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 16 0 2.423254 -0.230493 -0.618768 2 8 0 3.163491 -1.044489 0.351634 3 8 0 2.783978 1.184960 -0.762569 4 6 0 -0.071159 0.756553 1.359502 5 6 0 -0.424374 -0.541187 1.169311 6 6 0 -1.514841 -0.926886 0.272841 7 6 0 -2.323517 0.180150 -0.327525 8 6 0 -1.835355 1.541582 -0.123118 9 6 0 -0.780364 1.820061 0.675380 10 1 0 0.752832 1.009636 2.021405 11 1 0 0.115095 -1.336511 1.676592 12 1 0 -2.379166 2.343909 -0.615460 13 1 0 -0.461601 2.847353 0.825526 14 6 0 -1.719630 -2.236006 0.000044 15 1 0 -2.474418 -2.579023 -0.699393 16 1 0 -1.116176 -3.002607 0.476983 17 6 0 -3.474405 -0.017691 -1.010485 18 1 0 -4.009635 0.820510 -1.446126 19 1 0 -3.916878 -0.998605 -1.147465 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5840811 0.5414789 0.4748980 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 639.2761733253 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= 5.01D-04 NBF= 185 NBsUse= 185 1.00D-06 EigRej= -1.00D+00 NBFU= 185 Initial guess from the checkpoint file: "H:\Trans_states_complab\tut_ex3_xyl_chel\extra_endo_reactants_B3LYPmin.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999986 -0.004824 0.001275 0.001912 Ang= -0.61 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) = -858.197842717 A.U. after 14 cycles NFock= 14 Conv=0.67D-08 -V/T= 2.0068 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 16 -0.000136553 -0.001761869 -0.000022962 2 8 0.000252295 -0.000134804 0.000056514 3 8 0.000565327 0.001848355 0.000271659 4 6 0.001131996 0.002192891 -0.001584124 5 6 -0.000625063 -0.001917245 0.000546088 6 6 -0.000509953 0.000263428 0.000103590 7 6 0.000271718 0.000239451 -0.000571880 8 6 0.000025098 -0.000502360 0.000349921 9 6 -0.000166800 -0.000845293 0.000452970 10 1 0.000331170 0.000004027 0.000305365 11 1 -0.000042753 0.000486601 -0.000330035 12 1 0.000079872 0.000061251 -0.000083556 13 1 -0.000285993 0.000070845 -0.000160206 14 6 -0.000689727 0.000115127 0.000509062 15 1 -0.000117393 0.000152302 -0.000078306 16 1 0.000056592 0.000133627 0.000021933 17 6 -0.000485017 -0.000201672 0.000095813 18 1 0.000190473 -0.000071041 -0.000037406 19 1 0.000154712 -0.000133620 0.000155560 ------------------------------------------------------------------- Cartesian Forces: Max 0.002192891 RMS 0.000648758 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001935421 RMS 0.000328638 Search for a local minimum. Step number 59 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 57 58 59 DE= 3.82D-05 DEPred=-5.38D-05 R=-7.10D-01 Trust test=-7.10D-01 RLast= 3.18D-01 DXMaxT set to 7.26D-01 ITU= -1 1 1 -1 1 0 0 1 1 1 1 0 1 0 -1 0 0 0 0 0 ITU= 0 0 1 1 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00011 0.00047 0.00085 0.00105 0.00200 Eigenvalues --- 0.00407 0.00967 0.01298 0.01349 0.01743 Eigenvalues --- 0.01963 0.02111 0.02160 0.02280 0.02483 Eigenvalues --- 0.02806 0.02839 0.02948 0.03056 0.07163 Eigenvalues --- 0.09612 0.10926 0.13791 0.14676 0.15881 Eigenvalues --- 0.15990 0.16006 0.16024 0.16326 0.16787 Eigenvalues --- 0.17324 0.20118 0.27008 0.28428 0.32399 Eigenvalues --- 0.34741 0.34835 0.34885 0.34976 0.35411 Eigenvalues --- 0.35963 0.36011 0.36086 0.36643 0.39517 Eigenvalues --- 0.46378 0.54605 0.56725 0.58499 0.69703 Eigenvalues --- 0.77576 En-DIIS/RFO-DIIS IScMMF= 0 using points: 59 58 57 56 55 RFO step: Lambda=-2.77354022D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.42057 -1.07880 0.43070 0.17323 0.05430 Iteration 1 RMS(Cart)= 0.04278179 RMS(Int)= 0.00274197 Iteration 2 RMS(Cart)= 0.00245517 RMS(Int)= 0.00077737 Iteration 3 RMS(Cart)= 0.00000514 RMS(Int)= 0.00077736 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00077736 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77231 -0.00013 -0.00062 0.00199 0.00203 2.77434 R2 2.77366 -0.00194 -0.00092 -0.00055 -0.00147 2.77218 R3 6.29875 0.00014 -0.00695 0.00004 -0.00649 6.29226 R4 6.38122 -0.00011 -0.04710 0.00645 -0.04269 6.33853 R5 7.74293 -0.00061 -0.05994 -0.00469 -0.06407 7.67886 R6 7.25086 -0.00012 -0.02067 0.08225 0.06214 7.31300 R7 7.01867 -0.00018 -0.06276 -0.02112 -0.08409 6.93458 R8 2.56687 -0.00151 -0.00103 -0.00193 -0.00246 2.56442 R9 2.73981 0.00030 -0.00054 -0.00024 -0.00064 2.73916 R10 2.05375 -0.00012 0.00001 0.00000 0.00000 2.05375 R11 2.76543 -0.00048 -0.00030 -0.00227 -0.00194 2.76348 R12 2.05355 0.00032 0.00006 -0.00015 -0.00009 2.05346 R13 2.82824 0.00068 0.00066 0.00127 0.00179 2.83003 R14 2.55648 0.00001 -0.00018 0.00044 0.00026 2.55674 R15 2.76028 0.00029 0.00081 0.00235 0.00281 2.76309 R16 2.55646 -0.00021 -0.00013 -0.00015 -0.00029 2.55617 R17 2.55509 -0.00014 0.00035 0.00088 0.00102 2.55610 R18 2.05439 0.00001 0.00001 -0.00001 0.00000 2.05439 R19 2.05232 0.00003 -0.00002 0.00004 0.00002 2.05233 R20 2.04979 -0.00003 0.00001 0.00022 0.00023 2.05001 R21 2.05216 0.00009 0.00007 -0.00006 0.00001 2.05218 R22 2.05175 0.00015 0.00010 0.00012 0.00022 2.05198 R23 2.04993 -0.00005 -0.00001 0.00000 -0.00001 2.04992 A1 2.06676 -0.00020 -0.00118 0.00114 0.00139 2.06815 A2 1.82009 -0.00007 -0.00734 -0.04141 -0.04957 1.77052 A3 1.52728 0.00017 -0.00362 0.00686 0.00478 1.53206 A4 1.92609 -0.00005 -0.00256 0.01572 0.01320 1.93929 A5 2.00582 0.00009 0.00184 0.05438 0.05606 2.06188 A6 0.64667 -0.00020 0.00491 0.00028 0.00566 0.65233 A7 1.87888 0.00004 0.00965 -0.00615 0.00529 1.88417 A8 1.43340 0.00006 0.00856 0.00641 0.01445 1.44785 A9 2.25588 -0.00002 0.01087 -0.00130 0.00888 2.26476 A10 1.19192 0.00000 0.01053 0.04383 0.05392 1.24584 A11 2.10313 0.00056 0.00298 0.00150 0.00304 2.10617 A12 2.10008 -0.00020 -0.00114 -0.00052 -0.00057 2.09951 A13 2.07995 -0.00035 -0.00189 -0.00095 -0.00244 2.07751 A14 1.46649 -0.00007 -0.00886 0.00831 -0.00190 1.46459 A15 2.15226 -0.00016 -0.00800 -0.04293 -0.05103 2.10123 A16 1.07474 -0.00003 -0.01286 -0.00662 -0.01784 1.05690 A17 2.13099 0.00011 -0.00164 0.00208 0.00172 2.13271 A18 2.09992 0.00032 0.00153 0.00074 0.00135 2.10127 A19 2.05216 -0.00043 0.00009 -0.00280 -0.00306 2.04910 A20 1.88212 0.00000 0.01168 -0.01100 0.00221 1.88433 A21 1.84012 -0.00048 -0.01449 0.00844 -0.00802 1.83210 A22 2.04139 -0.00016 -0.00074 -0.00090 -0.00233 2.03906 A23 2.08447 -0.00044 -0.00030 -0.00089 0.00005 2.08451 A24 2.15687 0.00060 0.00096 0.00187 0.00230 2.15918 A25 2.04060 0.00001 0.00051 0.00017 0.00104 2.04163 A26 2.15798 0.00052 -0.00071 0.00093 0.00010 2.15807 A27 2.08435 -0.00054 0.00003 -0.00110 -0.00121 2.08313 A28 2.13575 -0.00029 -0.00075 0.00113 0.00056 2.13631 A29 2.04578 0.00002 -0.00010 -0.00068 -0.00086 2.04492 A30 2.10106 0.00027 0.00079 -0.00033 0.00036 2.10142 A31 2.10512 -0.00021 -0.00162 -0.00233 -0.00327 2.10185 A32 2.07721 -0.00007 0.00046 0.00079 0.00091 2.07812 A33 2.10074 0.00028 0.00117 0.00157 0.00240 2.10313 A34 2.14287 0.00016 -0.00018 0.00108 0.00089 2.14376 A35 2.10648 0.00003 0.00006 -0.00044 -0.00037 2.10611 A36 2.03380 -0.00018 0.00012 -0.00064 -0.00052 2.03328 A37 2.10487 0.00009 0.00045 -0.00039 0.00006 2.10493 A38 2.14480 0.00009 -0.00054 0.00085 0.00031 2.14511 A39 2.03348 -0.00018 0.00006 -0.00046 -0.00039 2.03308 D1 0.86127 -0.00036 0.00945 0.10828 0.11692 0.97819 D2 -1.20152 -0.00001 0.00774 0.10752 0.11511 -1.08641 D3 -1.56943 -0.00054 0.00435 -0.00256 0.00099 -1.56845 D4 2.65096 -0.00019 0.00264 -0.00332 -0.00083 2.65013 D5 -2.36595 -0.00006 0.00685 0.11852 0.12497 -2.24097 D6 2.81191 -0.00003 -0.00651 0.12299 0.11566 2.92757 D7 -1.13680 0.00038 -0.00885 0.12374 0.11439 -1.02241 D8 0.52055 0.00023 -0.00188 0.11573 0.11505 0.63560 D9 2.85502 0.00065 -0.00421 0.11648 0.11379 2.96881 D10 1.32269 0.00007 -0.00737 0.00907 0.00106 1.32374 D11 -2.62603 0.00049 -0.00971 0.00982 -0.00021 -2.62623 D12 1.77766 0.00007 -0.00229 0.11078 0.11026 1.88792 D13 0.00680 0.00006 0.00187 0.00097 0.00274 0.00955 D14 3.13184 -0.00003 0.00121 0.00280 0.00381 3.13564 D15 -3.12639 -0.00016 -0.00008 -0.00311 -0.00333 -3.12973 D16 -0.00136 -0.00026 -0.00074 -0.00128 -0.00227 -0.00363 D17 1.59274 0.00014 -0.01238 -0.00414 -0.01703 1.57571 D18 -1.56531 0.00016 -0.01167 -0.00205 -0.01451 -1.57982 D19 1.69680 0.00040 -0.01767 -0.05939 -0.07546 1.62134 D20 -1.46126 0.00042 -0.01696 -0.05730 -0.07294 -1.53419 D21 0.04328 -0.00011 0.00047 -0.00431 -0.00365 0.03963 D22 -3.11477 -0.00009 0.00118 -0.00222 -0.00113 -3.11590 D23 -3.10661 0.00012 0.00236 -0.00027 0.00236 -3.10425 D24 0.01852 0.00013 0.00307 0.00182 0.00489 0.02340 D25 -1.96322 -0.00021 -0.02332 -0.01833 -0.03961 -2.00284 D26 1.14717 -0.00025 -0.02557 -0.01567 -0.03909 1.10808 D27 -0.10463 0.00002 -0.00531 0.00784 0.00217 -0.10247 D28 3.00576 -0.00003 -0.00757 0.01050 0.00269 3.00845 D29 3.05309 0.00011 -0.00469 0.00603 0.00110 3.05419 D30 -0.11970 0.00006 -0.00694 0.00869 0.00162 -0.11808 D31 -0.80576 -0.00018 0.00114 -0.01324 -0.01409 -0.81985 D32 2.36081 -0.00003 0.00441 -0.01315 -0.01067 2.35014 D33 0.15108 -0.00005 0.00665 -0.01328 -0.00604 0.14504 D34 -2.96552 0.00010 0.00992 -0.01318 -0.00263 -2.96815 D35 -2.95789 0.00002 0.00904 -0.01600 -0.00654 -2.96443 D36 0.20868 0.00017 0.01232 -0.01590 -0.00312 0.20556 D37 -2.14200 0.00004 -0.00166 0.00627 0.00464 -2.13736 D38 0.99067 0.00001 -0.00181 0.00654 0.00476 0.99543 D39 -3.07937 0.00012 0.00375 -0.00245 0.00120 -3.07817 D40 0.05330 0.00008 0.00360 -0.00218 0.00132 0.05461 D41 0.02884 0.00005 0.00127 0.00034 0.00167 0.03051 D42 -3.12167 0.00001 0.00112 0.00060 0.00178 -3.11989 D43 -0.11037 0.00000 -0.00470 0.01056 0.00523 -0.10513 D44 3.06827 0.00006 -0.00341 0.00695 0.00339 3.07166 D45 3.00735 -0.00012 -0.00787 0.01050 0.00199 3.00933 D46 -0.09720 -0.00006 -0.00658 0.00689 0.00015 -0.09706 D47 -3.11602 -0.00011 0.00021 -0.00290 -0.00272 -3.11874 D48 0.03560 0.00011 0.00183 -0.00187 -0.00008 0.03552 D49 0.05115 0.00003 0.00353 -0.00282 0.00075 0.05189 D50 -3.08042 0.00025 0.00514 -0.00179 0.00339 -3.07703 D51 0.01260 0.00010 0.00110 -0.00179 -0.00052 0.01208 D52 -3.11231 0.00009 0.00038 -0.00390 -0.00306 -3.11538 D53 3.11600 0.00004 -0.00027 0.00192 0.00136 3.11736 D54 -0.00891 0.00002 -0.00099 -0.00018 -0.00119 -0.01010 Item Value Threshold Converged? Maximum Force 0.001935 0.000450 NO RMS Force 0.000329 0.000300 NO Maximum Displacement 0.215616 0.001800 NO RMS Displacement 0.043357 0.001200 NO Predicted change in Energy=-7.069638D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.382961 0.469849 -0.831937 2 8 0 -3.039914 1.593151 -0.152250 3 8 0 -3.017527 -0.851479 -0.773316 4 6 0 -0.324515 -0.555053 1.576258 5 6 0 0.200529 0.665042 1.298360 6 6 0 1.430862 0.825937 0.524457 7 6 0 2.169136 -0.425255 0.160819 8 6 0 1.503006 -1.695180 0.446281 9 6 0 0.331465 -1.763994 1.118864 10 1 0 -1.246895 -0.638327 2.144951 11 1 0 -0.297988 1.568587 1.638770 12 1 0 2.005996 -2.603145 0.123078 13 1 0 -0.124248 -2.725768 1.335236 14 6 0 1.821766 2.065040 0.147167 15 1 0 2.692081 2.243045 -0.475490 16 1 0 1.259481 2.941302 0.455909 17 6 0 3.409890 -0.433690 -0.377853 18 1 0 3.891315 -1.370339 -0.642449 19 1 0 3.980013 0.471295 -0.558652 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.468118 0.000000 3 O 1.466976 2.522388 0.000000 4 C 3.329719 3.869873 3.586179 0.000000 5 C 3.354204 3.669622 4.116741 1.357030 0.000000 6 C 4.063477 4.586326 4.928093 2.468758 1.462372 7 C 4.744297 5.595192 5.287319 2.870297 2.521539 8 C 4.628383 5.639990 4.757569 2.432400 2.827213 9 C 4.020421 4.924668 3.953325 1.449502 2.439176 10 H 3.373509 3.670361 3.420066 1.086798 2.123799 11 H 3.414488 3.275136 4.367010 2.124726 1.086642 12 H 5.442269 6.568555 5.395150 3.426032 3.914339 13 H 4.473298 5.419113 4.041041 2.193217 3.406528 14 C 4.602500 4.893697 5.724694 3.676100 2.431800 15 H 5.387702 5.777770 6.501108 4.597703 3.441580 16 H 4.586285 4.546666 5.847134 3.998591 2.648106 17 C 5.880450 6.764537 6.453110 4.216522 3.783768 18 H 6.541311 7.554106 6.929534 4.833278 4.640196 19 H 6.368840 7.120611 7.124702 4.913267 4.215511 6 7 8 9 10 6 C 0.000000 7 C 1.497586 0.000000 8 C 2.523360 1.462165 0.000000 9 C 2.875715 2.467206 1.352632 0.000000 10 H 3.455495 3.956190 3.400643 2.193445 0.000000 11 H 2.186811 3.499492 3.913794 3.431124 2.455018 12 H 3.500070 2.184318 1.087134 2.121278 4.304623 13 H 3.961103 3.454161 2.121393 1.086048 2.504672 14 C 1.352970 2.514442 3.785542 4.222167 4.551485 15 H 2.144473 2.792523 4.215824 4.916384 5.539363 16 H 2.123403 3.499751 4.642883 4.841543 4.684926 17 C 2.513440 1.352668 2.430382 3.672406 5.300194 18 H 3.498447 2.122340 2.644783 3.991206 5.891234 19 H 2.792323 2.144928 3.440794 4.595920 5.988430 11 12 13 14 15 11 H 0.000000 12 H 5.000901 0.000000 13 H 4.308573 2.454039 0.000000 14 C 2.639072 4.671880 5.305687 0.000000 15 H 3.723641 4.930978 5.991622 1.084821 0.000000 16 H 2.389397 5.604369 5.899458 1.085966 1.845917 17 C 4.671642 2.632182 4.547354 3.006898 2.773029 18 H 5.602813 2.379132 4.676877 4.087586 3.810850 19 H 4.932951 3.716675 5.536513 2.774208 2.191981 16 17 18 19 16 H 0.000000 17 C 4.087786 0.000000 18 H 5.169448 1.085860 0.000000 19 H 3.812029 1.084770 1.845672 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 16 0 2.404266 -0.211464 -0.619052 2 8 0 3.090313 -1.131422 0.296582 3 8 0 2.858194 1.182131 -0.681187 4 6 0 -0.084129 0.822042 1.337165 5 6 0 -0.411740 -0.485735 1.182495 6 6 0 -1.491092 -0.919018 0.296043 7 6 0 -2.317408 0.156679 -0.338654 8 6 0 -1.858348 1.534218 -0.166671 9 6 0 -0.811164 1.855500 0.626925 10 1 0 0.731245 1.108709 1.996040 11 1 0 0.139940 -1.257156 1.712920 12 1 0 -2.417401 2.311616 -0.681425 13 1 0 -0.511440 2.891928 0.751354 14 6 0 -1.670527 -2.239667 0.063197 15 1 0 -2.415555 -2.619073 -0.628049 16 1 0 -1.055042 -2.979516 0.566312 17 6 0 -3.460982 -0.080882 -1.020939 18 1 0 -4.010653 0.735432 -1.479835 19 1 0 -3.885066 -1.073009 -1.133028 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5746516 0.5471009 0.4758414 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 639.7705299258 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= 4.99D-04 NBF= 185 NBsUse= 185 1.00D-06 EigRej= -1.00D+00 NBFU= 185 Initial guess from the checkpoint file: "H:\Trans_states_complab\tut_ex3_xyl_chel\extra_endo_reactants_B3LYPmin.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999953 0.009576 0.001314 -0.001211 Ang= 1.12 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) = -858.197969968 A.U. after 14 cycles NFock= 14 Conv=0.59D-08 -V/T= 2.0068 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 16 -0.000065265 0.000308668 0.000305981 2 8 0.000589180 -0.001302646 -0.000433569 3 8 0.000135836 0.001000415 0.000398126 4 6 0.000068113 0.000988975 -0.000495328 5 6 -0.000355640 -0.000413704 0.000574411 6 6 0.000011683 -0.000543558 -0.000344039 7 6 -0.000028036 0.000055642 -0.000129613 8 6 -0.000208108 -0.000119343 0.000203253 9 6 0.000724546 -0.000264642 -0.000355125 10 1 0.000195861 0.000093155 0.000206757 11 1 -0.000302959 0.000350285 -0.000265313 12 1 0.000110871 0.000061030 -0.000074130 13 1 -0.000130827 0.000068448 -0.000109398 14 6 -0.000552622 -0.000068891 0.000427165 15 1 -0.000096934 0.000044801 0.000018054 16 1 -0.000010120 0.000090626 -0.000043028 17 6 -0.000315600 -0.000271242 0.000095479 18 1 0.000152106 -0.000009438 -0.000037358 19 1 0.000077915 -0.000068581 0.000057674 ------------------------------------------------------------------- Cartesian Forces: Max 0.001302646 RMS 0.000371782 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001248484 RMS 0.000238078 Search for a local minimum. Step number 60 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 58 59 60 DE= -1.27D-04 DEPred=-7.07D-05 R= 1.80D+00 TightC=F SS= 1.41D+00 RLast= 3.89D-01 DXNew= 1.2209D+00 1.1682D+00 Trust test= 1.80D+00 RLast= 3.89D-01 DXMaxT set to 1.17D+00 ITU= 1 -1 1 1 -1 1 0 0 1 1 1 1 0 1 0 -1 0 0 0 0 ITU= 0 0 0 1 1 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00010 0.00020 0.00086 0.00093 0.00182 Eigenvalues --- 0.00401 0.01041 0.01305 0.01357 0.01754 Eigenvalues --- 0.01959 0.02130 0.02158 0.02259 0.02464 Eigenvalues --- 0.02807 0.02838 0.03035 0.03043 0.07168 Eigenvalues --- 0.09643 0.11497 0.13596 0.14894 0.15884 Eigenvalues --- 0.15996 0.16008 0.16071 0.16371 0.16731 Eigenvalues --- 0.17406 0.21474 0.27110 0.30659 0.32606 Eigenvalues --- 0.34740 0.34834 0.34891 0.34980 0.35676 Eigenvalues --- 0.35970 0.36038 0.36124 0.36841 0.39174 Eigenvalues --- 0.46188 0.53772 0.56782 0.58652 0.73713 Eigenvalues --- 0.77963 Eigenvalue 1 is 9.63D-05 Eigenvector: D6 R5 D5 D8 D7 1 0.30648 -0.29621 0.29391 0.28367 0.27031 D1 D9 R6 D2 D12 1 0.26381 0.24750 0.24449 0.24010 0.23765 En-DIIS/RFO-DIIS IScMMF= 0 using points: 60 59 58 57 56 RFO step: Lambda=-2.17241521D-05. EnCoef did 100 forward-backward iterations DidBck=T Rises=F En-DIIS coefs: 0.26181 0.34476 0.00000 0.00991 0.38353 Iteration 1 RMS(Cart)= 0.14127014 RMS(Int)= 0.07569817 Iteration 2 RMS(Cart)= 0.08448189 RMS(Int)= 0.02478273 Iteration 3 RMS(Cart)= 0.03258019 RMS(Int)= 0.00910376 Iteration 4 RMS(Cart)= 0.00033733 RMS(Int)= 0.00909747 Iteration 5 RMS(Cart)= 0.00000398 RMS(Int)= 0.00909747 Iteration 6 RMS(Cart)= 0.00000006 RMS(Int)= 0.00909747 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77434 -0.00125 -0.00328 -0.00192 -0.00409 2.77025 R2 2.77218 -0.00094 -0.00276 0.00124 -0.00152 2.77066 R3 6.29226 0.00014 -0.02842 0.02537 0.00939 6.30165 R4 6.33853 -0.00019 -0.13741 -0.05743 -0.20119 6.13734 R5 7.67886 -0.00041 -0.07677 -0.71499 -0.81206 6.86680 R6 7.31300 -0.00020 -0.15571 0.56497 0.40723 7.72023 R7 6.93458 -0.00015 -0.22450 0.21141 -0.00331 6.93127 R8 2.56442 -0.00073 -0.00182 -0.00024 0.00503 2.56945 R9 2.73916 0.00050 -0.00168 0.00221 0.00832 2.74748 R10 2.05375 -0.00007 0.00022 -0.00049 -0.00027 2.05348 R11 2.76348 -0.00013 0.00029 0.00239 0.01548 2.77896 R12 2.05346 0.00035 0.00026 -0.00031 -0.00005 2.05341 R13 2.83003 0.00024 0.00155 -0.00106 -0.00753 2.82249 R14 2.55674 -0.00024 -0.00089 0.00114 0.00024 2.55699 R15 2.76309 -0.00031 0.00134 -0.00039 -0.00408 2.75901 R16 2.55617 -0.00012 -0.00060 0.00009 -0.00051 2.55567 R17 2.55610 -0.00049 0.00028 -0.00127 0.00146 2.55756 R18 2.05439 0.00002 0.00011 -0.00036 -0.00025 2.05414 R19 2.05233 -0.00003 -0.00025 -0.00020 -0.00045 2.05188 R20 2.05001 -0.00008 -0.00004 0.00074 0.00070 2.05071 R21 2.05218 0.00007 0.00027 0.00019 0.00045 2.05263 R22 2.05198 0.00008 0.00035 0.00029 0.00064 2.05262 R23 2.04992 -0.00003 -0.00004 0.00049 0.00046 2.05038 A1 2.06815 -0.00042 -0.00154 -0.00751 -0.01194 2.05621 A2 1.77052 0.00028 -0.02399 0.02252 -0.02984 1.74069 A3 1.53206 0.00003 -0.02465 0.04026 0.02285 1.55490 A4 1.93929 -0.00007 -0.02239 0.05235 0.02416 1.96345 A5 2.06188 -0.00002 -0.02921 0.18428 0.16122 2.22310 A6 0.65233 -0.00014 0.00582 0.06738 0.07171 0.72404 A7 1.88417 0.00009 0.06829 -0.26170 -0.17910 1.70508 A8 1.44785 0.00000 -0.01563 0.27848 0.25943 1.70728 A9 2.26476 -0.00010 0.07716 -0.29545 -0.22394 2.04081 A10 1.24584 -0.00001 -0.02514 0.36331 0.33711 1.58295 A11 2.10617 0.00020 0.00907 -0.01058 -0.02333 2.08284 A12 2.09951 -0.00024 -0.00279 0.00430 0.01170 2.11121 A13 2.07751 0.00004 -0.00635 0.00626 0.01163 2.08914 A14 1.46459 -0.00018 -0.06507 0.25726 0.18300 1.64759 A15 2.10123 -0.00005 0.04386 -0.43546 -0.38731 1.71391 A16 1.05690 0.00003 -0.07329 0.24322 0.19295 1.24984 A17 2.13271 -0.00029 -0.00557 0.00953 0.00803 2.14074 A18 2.10127 0.00029 0.00524 0.00187 -0.00499 2.09629 A19 2.04910 0.00000 0.00030 -0.01153 -0.00323 2.04587 A20 1.88433 0.00016 0.06860 -0.20280 -0.13576 1.74857 A21 1.83210 -0.00044 -0.04831 0.01218 -0.04081 1.79129 A22 2.03906 0.00016 -0.00391 0.00006 0.00629 2.04535 A23 2.08451 -0.00051 0.00124 -0.00029 0.00071 2.08523 A24 2.15918 0.00035 0.00247 0.00018 -0.00734 2.15184 A25 2.04163 0.00003 0.00292 -0.00205 -0.00727 2.03437 A26 2.15807 0.00037 -0.00369 0.00694 0.00739 2.16546 A27 2.08313 -0.00041 0.00034 -0.00473 -0.00032 2.08282 A28 2.13631 -0.00019 -0.00326 0.00484 0.00361 2.13991 A29 2.04492 -0.00005 -0.00048 -0.00141 -0.00311 2.04181 A30 2.10142 0.00024 0.00347 -0.00316 -0.00060 2.10082 A31 2.10185 0.00009 -0.00471 0.00442 0.01494 2.11679 A32 2.07812 -0.00013 0.00101 -0.00086 -0.00741 2.07071 A33 2.10313 0.00003 0.00370 -0.00350 -0.00749 2.09565 A34 2.14376 0.00004 -0.00099 0.00215 0.00116 2.14493 A35 2.10611 0.00005 0.00014 -0.00063 -0.00049 2.10562 A36 2.03328 -0.00009 0.00085 -0.00156 -0.00071 2.03257 A37 2.10493 0.00013 0.00205 -0.00257 -0.00051 2.10442 A38 2.14511 0.00001 -0.00266 0.00358 0.00093 2.14604 A39 2.03308 -0.00014 0.00053 -0.00103 -0.00049 2.03260 D1 0.97819 0.00016 -0.02164 0.30490 0.27284 1.25104 D2 -1.08641 0.00012 -0.01375 0.22327 0.21607 -0.87034 D3 -1.56845 0.00002 0.00428 0.05826 0.04196 -1.52648 D4 2.65013 -0.00003 0.01217 -0.02337 -0.01481 2.63532 D5 -2.24097 0.00006 -0.04627 0.40757 0.34032 -1.90066 D6 2.92757 -0.00012 -0.11792 0.59717 0.46787 -2.88775 D7 -1.02241 0.00012 -0.10533 0.46817 0.36378 -0.65863 D8 0.63560 0.00022 -0.07831 0.45098 0.37550 1.01110 D9 2.96881 0.00046 -0.06572 0.32199 0.27141 -3.04297 D10 1.32374 0.00004 -0.06098 0.23364 0.15191 1.47565 D11 -2.62623 0.00028 -0.04838 0.10464 0.04782 -2.57842 D12 1.88792 -0.00003 -0.05673 0.29992 0.26437 2.15229 D13 0.00955 0.00002 0.00237 0.02289 0.02566 0.03521 D14 3.13564 -0.00015 0.00060 0.01249 0.01453 -3.13302 D15 -3.12973 -0.00008 -0.00399 0.03081 0.02127 -3.10845 D16 -0.00363 -0.00025 -0.00576 0.02040 0.01014 0.00650 D17 1.57571 0.00004 -0.00170 -0.22702 -0.23253 1.34318 D18 -1.57982 0.00004 -0.00071 -0.22213 -0.22757 -1.80739 D19 1.62134 0.00014 0.01388 -0.39721 -0.35122 1.27012 D20 -1.53419 0.00014 0.01488 -0.39231 -0.34626 -1.88045 D21 0.03963 0.00000 0.00911 -0.03269 -0.03196 0.00767 D22 -3.11590 0.00001 0.01010 -0.02779 -0.02701 3.14028 D23 -3.10425 0.00010 0.01534 -0.04051 -0.02763 -3.13188 D24 0.02340 0.00010 0.01634 -0.03561 -0.02267 0.00073 D25 -2.00284 0.00014 -0.09860 0.16943 0.06729 -1.93554 D26 1.10808 0.00010 -0.10432 0.16797 0.05714 1.16522 D27 -0.10247 -0.00004 -0.02455 0.01879 0.00009 -0.10238 D28 3.00845 -0.00008 -0.03027 0.01734 -0.01007 2.99838 D29 3.05419 0.00012 -0.02289 0.02880 0.01094 3.06512 D30 -0.11808 0.00008 -0.02861 0.02734 0.00078 -0.11730 D31 -0.81985 -0.00007 0.04409 -0.23468 -0.19050 -1.01035 D32 2.35014 -0.00004 0.05502 -0.24097 -0.18342 2.16673 D33 0.14504 0.00007 0.03596 -0.05045 -0.02106 0.12398 D34 -2.96815 0.00009 0.04689 -0.05674 -0.01398 -2.98213 D35 -2.96443 0.00013 0.04200 -0.04891 -0.01065 -2.97508 D36 0.20556 0.00015 0.05293 -0.05521 -0.00357 0.20200 D37 -2.13736 -0.00004 -0.04781 0.28285 0.23281 -1.90455 D38 0.99543 -0.00008 -0.04773 0.27790 0.22794 1.22336 D39 -3.07817 0.00008 0.01007 0.00631 0.01882 -3.05935 D40 0.05461 0.00003 0.01015 0.00136 0.01395 0.06857 D41 0.03051 0.00003 0.00375 0.00474 0.00828 0.03879 D42 -3.11989 -0.00002 0.00383 -0.00021 0.00341 -3.11648 D43 -0.10513 -0.00003 -0.02665 0.04269 0.01556 -0.08957 D44 3.07166 -0.00001 -0.01978 0.03382 0.01881 3.09048 D45 3.00933 -0.00004 -0.03723 0.04890 0.00897 3.01830 D46 -0.09706 -0.00002 -0.03035 0.04003 0.01222 -0.08483 D47 -3.11874 -0.00003 0.00304 -0.00734 -0.00568 -3.12442 D48 0.03552 0.00007 0.00748 -0.00644 -0.00035 0.03517 D49 0.05189 -0.00001 0.01412 -0.01382 0.00169 0.05358 D50 -3.07703 0.00008 0.01856 -0.01293 0.00702 -3.07001 D51 0.01208 0.00002 0.00390 -0.00179 0.01058 0.02266 D52 -3.11538 0.00001 0.00290 -0.00678 0.00555 -3.10983 D53 3.11736 0.00000 -0.00332 0.00741 0.00717 3.12453 D54 -0.01010 -0.00001 -0.00431 0.00242 0.00214 -0.00795 Item Value Threshold Converged? Maximum Force 0.001248 0.000450 NO RMS Force 0.000238 0.000300 YES Maximum Displacement 1.242472 0.001800 NO RMS Displacement 0.238729 0.001200 NO Predicted change in Energy=-6.845997D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.896724 0.357629 -0.973221 2 8 0 -2.445590 1.707084 -0.809738 3 8 0 -2.811262 -0.776985 -0.812204 4 6 0 -0.306968 -0.599027 1.797632 5 6 0 0.194337 0.628597 1.496973 6 6 0 1.345465 0.818124 0.601684 7 6 0 2.048024 -0.410292 0.123940 8 6 0 1.429429 -1.689031 0.461255 9 6 0 0.336374 -1.783953 1.253667 10 1 0 -1.178010 -0.705587 2.438528 11 1 0 -0.271812 1.522158 1.903159 12 1 0 1.908039 -2.585514 0.075478 13 1 0 -0.072594 -2.758650 1.502041 14 6 0 1.688203 2.068186 0.213416 15 1 0 2.478838 2.266890 -0.502860 16 1 0 1.162244 2.933626 0.606130 17 6 0 3.218866 -0.398686 -0.552804 18 1 0 3.672631 -1.326975 -0.887768 19 1 0 3.762002 0.513424 -0.777106 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.465951 0.000000 3 O 1.466170 2.510841 0.000000 4 C 3.334687 4.085368 3.621382 0.000000 5 C 3.247739 3.667869 4.042472 1.359693 0.000000 6 C 3.633754 4.141794 4.671385 2.483776 1.470564 7 C 4.165873 5.054464 4.962206 2.895316 2.529954 8 C 4.160508 5.307052 4.520728 2.447261 2.823042 9 C 3.812102 4.917754 3.897360 1.453903 2.428944 10 H 3.645134 4.240161 3.638663 1.086654 2.133051 11 H 3.502860 3.481281 4.371277 2.124100 1.086616 12 H 4.923218 6.177709 5.131330 3.437760 3.909978 13 H 4.377849 5.560415 4.096710 2.192322 3.397752 14 C 4.145577 4.273814 5.421447 3.688425 2.439584 15 H 4.797089 4.965637 6.111140 4.611557 3.449968 16 H 4.299697 4.065163 5.618635 4.007231 2.653979 17 C 5.188258 6.048665 6.047548 4.242191 3.795349 18 H 5.819184 6.829659 6.507616 4.855769 4.648632 19 H 5.664266 6.321400 6.698820 4.941997 4.232368 6 7 8 9 10 6 C 0.000000 7 C 1.493598 0.000000 8 C 2.512489 1.460005 0.000000 9 C 2.866035 2.468395 1.353402 0.000000 10 H 3.473272 3.981434 3.416945 2.204570 0.000000 11 H 2.192051 3.504515 3.909610 3.423755 2.463871 12 H 3.489719 2.180260 1.087002 2.121499 4.317618 13 H 3.951563 3.451227 2.117402 1.085808 2.512772 14 C 1.353099 2.506060 3.774264 4.212902 4.567288 15 H 2.145571 2.783125 4.204770 4.907634 5.555170 16 H 2.123426 3.492693 4.632638 4.832899 4.698759 17 C 2.514577 1.352400 2.428043 3.673018 5.326797 18 H 3.497945 2.122076 2.642518 3.990637 5.914312 19 H 2.798849 2.145427 3.438785 4.597489 6.019137 11 12 13 14 15 11 H 0.000000 12 H 4.996513 0.000000 13 H 4.304173 2.447031 0.000000 14 C 2.644813 4.660931 5.297104 0.000000 15 H 3.729562 4.919970 5.982097 1.085191 0.000000 16 H 2.393959 5.594525 5.893173 1.086206 1.846027 17 C 4.680409 2.625876 4.541533 3.002579 2.766844 18 H 5.609409 2.371824 4.667718 4.083832 3.806463 19 H 4.947022 3.710457 5.532188 2.774719 2.190061 16 17 18 19 16 H 0.000000 17 C 4.083763 0.000000 18 H 5.165897 1.086198 0.000000 19 H 3.811754 1.085012 1.845887 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 16 0 2.093097 -0.195223 -0.595471 2 8 0 2.779208 -1.315773 0.054629 3 8 0 2.780142 1.099508 -0.631475 4 6 0 -0.180401 1.128199 1.453894 5 6 0 -0.424820 -0.209344 1.455798 6 6 0 -1.314893 -0.854721 0.479162 7 6 0 -2.063910 0.037583 -0.455505 8 6 0 -1.721452 1.456379 -0.418683 9 6 0 -0.851659 1.973630 0.479988 10 1 0 0.506285 1.572063 2.169620 11 1 0 0.063907 -0.851731 2.183271 12 1 0 -2.227065 2.104474 -1.129950 13 1 0 -0.649127 3.040340 0.489380 14 6 0 -1.383951 -2.205235 0.432051 15 1 0 -1.963515 -2.740096 -0.313380 16 1 0 -0.838529 -2.812800 1.148447 17 6 0 -3.045800 -0.385768 -1.283547 18 1 0 -3.542985 0.310774 -1.952473 19 1 0 -3.392019 -1.413678 -1.311555 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4111301 0.6375024 0.5528669 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 652.0327901769 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= 5.04D-04 NBF= 185 NBsUse= 185 1.00D-06 EigRej= -1.00D+00 NBFU= 185 Initial guess from the checkpoint file: "H:\Trans_states_complab\tut_ex3_xyl_chel\extra_endo_reactants_B3LYPmin.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998216 0.058764 0.007234 -0.007655 Ang= 6.85 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) = -858.197777202 A.U. after 17 cycles NFock= 17 Conv=0.56D-08 -V/T= 2.0068 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 16 -0.000805579 -0.000650620 -0.000443637 2 8 0.000529724 0.001465716 0.000389480 3 8 0.000308858 -0.000923222 0.000205725 4 6 0.007956444 0.002157303 -0.004787631 5 6 -0.000261366 -0.000457265 -0.000005821 6 6 -0.002275594 0.000843421 0.001660266 7 6 -0.000516164 -0.001369344 0.000904596 8 6 -0.001026983 -0.000523992 0.000866283 9 6 -0.002482117 -0.001327987 0.000805928 10 1 0.000780296 0.000080178 -0.000033825 11 1 -0.000062471 0.000919591 -0.000717981 12 1 -0.000247096 -0.000324409 0.000197527 13 1 -0.000320318 -0.000441963 -0.000326961 14 6 -0.001812551 0.000691028 0.001291859 15 1 -0.000038211 -0.000227988 0.000545885 16 1 -0.000092530 -0.000001128 -0.000456827 17 6 0.000501819 0.000079708 -0.000041911 18 1 -0.000059116 0.000216050 -0.000045974 19 1 -0.000077046 -0.000205077 -0.000006982 ------------------------------------------------------------------- Cartesian Forces: Max 0.007956444 RMS 0.001493903 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004207227 RMS 0.000892642 Search for a local minimum. Step number 61 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 60 61 DE= 1.93D-04 DEPred=-6.85D-05 R=-2.82D+00 Trust test=-2.82D+00 RLast= 1.69D+00 DXMaxT set to 5.84D-01 ITU= -1 1 -1 1 1 -1 1 0 0 1 1 1 1 0 1 0 -1 0 0 0 ITU= 0 0 0 0 1 1 0 0 0 0 0 0 0 0 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 0 Eigenvalues --- 0.00032 0.00076 0.00103 0.00112 0.00181 Eigenvalues --- 0.00424 0.01034 0.01317 0.01389 0.01768 Eigenvalues --- 0.01974 0.02176 0.02207 0.02230 0.02606 Eigenvalues --- 0.02810 0.02839 0.03040 0.03056 0.07129 Eigenvalues --- 0.09680 0.11339 0.13484 0.14714 0.15887 Eigenvalues --- 0.15998 0.16014 0.16075 0.16699 0.17029 Eigenvalues --- 0.17697 0.21771 0.27156 0.31547 0.32791 Eigenvalues --- 0.34741 0.34834 0.34901 0.34975 0.35795 Eigenvalues --- 0.35962 0.36023 0.36103 0.37511 0.39118 Eigenvalues --- 0.46332 0.53740 0.56814 0.58567 0.70257 Eigenvalues --- 0.76849 En-DIIS/RFO-DIIS IScMMF= 0 using points: 61 60 59 58 57 RFO step: Lambda=-2.21209416D-04. EnCoef did 100 forward-backward iterations DidBck=T Rises=F En-DIIS coefs: 0.48654 0.01171 0.00000 0.00081 0.50095 Iteration 1 RMS(Cart)= 0.17642325 RMS(Int)= 0.05166115 Iteration 2 RMS(Cart)= 0.05178680 RMS(Int)= 0.01447157 Iteration 3 RMS(Cart)= 0.00974601 RMS(Int)= 0.00574483 Iteration 4 RMS(Cart)= 0.00009588 RMS(Int)= 0.00574369 Iteration 5 RMS(Cart)= 0.00000070 RMS(Int)= 0.00574369 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77025 0.00129 0.00175 0.00586 0.00205 2.77229 R2 2.77066 0.00054 -0.00050 -0.00285 -0.00336 2.76730 R3 6.30165 0.00033 -0.03780 -0.05798 -0.10226 6.19938 R4 6.13734 0.00051 0.09231 -0.12394 -0.01815 6.11919 R5 6.86680 -0.00105 0.49909 0.06205 0.56581 7.43261 R6 7.72023 0.00006 -0.33614 -0.12238 -0.45708 7.26315 R7 6.93127 -0.00051 -0.05345 -0.33702 -0.39827 6.53300 R8 2.56945 -0.00239 -0.00212 -0.00936 -0.01721 2.55224 R9 2.74748 -0.00130 -0.00328 -0.00445 -0.00872 2.73876 R10 2.05348 -0.00065 0.00023 -0.00064 -0.00041 2.05307 R11 2.77896 -0.00421 -0.00686 -0.01523 -0.02430 2.75467 R12 2.05341 0.00051 0.00044 0.00024 0.00068 2.05408 R13 2.82249 0.00174 0.00401 0.00532 0.01034 2.83283 R14 2.55699 -0.00046 -0.00069 -0.00067 -0.00135 2.55563 R15 2.75901 0.00059 0.00187 0.00621 0.00843 2.76743 R16 2.55567 0.00036 -0.00022 0.00027 0.00005 2.55572 R17 2.55756 -0.00215 -0.00078 0.00079 -0.00059 2.55696 R18 2.05414 0.00009 0.00026 0.00008 0.00034 2.05447 R19 2.05188 0.00044 0.00005 0.00064 0.00069 2.05257 R20 2.05071 -0.00043 -0.00046 -0.00017 -0.00063 2.05008 R21 2.05263 -0.00012 -0.00010 -0.00019 -0.00029 2.05235 R22 2.05262 -0.00020 -0.00012 -0.00013 -0.00025 2.05236 R23 2.05038 -0.00021 -0.00029 -0.00009 -0.00039 2.04999 A1 2.05621 0.00065 0.00660 0.00902 0.00968 2.06590 A2 1.74069 -0.00074 0.01203 -0.14733 -0.11855 1.62214 A3 1.55490 0.00018 -0.02482 0.03542 0.00180 1.55670 A4 1.96345 -0.00030 -0.02717 0.02552 0.00384 1.96730 A5 2.22310 -0.00067 -0.11932 0.08222 -0.03862 2.18448 A6 0.72404 -0.00111 -0.04485 -0.00606 -0.05248 0.67156 A7 1.70508 0.00063 0.12445 0.10659 0.22133 1.92640 A8 1.70728 -0.00033 -0.16864 -0.07144 -0.24026 1.46702 A9 2.04081 0.00096 0.15238 0.10194 0.26237 2.30318 A10 1.58295 -0.00023 -0.22649 -0.00743 -0.22949 1.35346 A11 2.08284 0.00304 0.01389 0.01484 0.03619 2.11903 A12 2.11121 -0.00106 -0.00610 -0.00785 -0.02211 2.08910 A13 2.08914 -0.00198 -0.00781 -0.00700 -0.01412 2.07502 A14 1.64759 -0.00015 -0.12649 -0.10487 -0.22083 1.42676 A15 1.71391 0.00016 0.26693 0.01273 0.27991 1.99383 A16 1.24984 -0.00041 -0.12676 -0.11406 -0.25697 0.99287 A17 2.14074 -0.00108 -0.00679 -0.00102 -0.01321 2.12753 A18 2.09629 0.00123 0.00296 0.00466 0.01144 2.10773 A19 2.04587 -0.00014 0.00392 -0.00376 0.00176 2.04762 A20 1.74857 -0.00030 0.09690 0.08634 0.17366 1.92223 A21 1.79129 -0.00072 0.02118 -0.03231 -0.00418 1.78711 A22 2.04535 -0.00026 -0.00349 -0.00368 -0.00468 2.04067 A23 2.08523 -0.00120 -0.00009 -0.00483 -0.00815 2.07708 A24 2.15184 0.00146 0.00376 0.00847 0.01303 2.16487 A25 2.03437 0.00046 0.00446 0.00302 0.00728 2.04164 A26 2.16546 -0.00037 -0.00501 -0.00221 -0.00716 2.15830 A27 2.08282 -0.00009 0.00052 -0.00083 -0.00013 2.08269 A28 2.13991 -0.00098 -0.00338 -0.00131 -0.00591 2.13401 A29 2.04181 0.00094 0.00118 0.00078 0.00263 2.04444 A30 2.10082 0.00003 0.00219 0.00053 0.00335 2.10417 A31 2.11679 -0.00118 -0.00815 -0.01153 -0.02235 2.09444 A32 2.07071 0.00074 0.00330 0.00494 0.00957 2.08028 A33 2.09565 0.00043 0.00483 0.00662 0.01280 2.10844 A34 2.14493 -0.00037 -0.00086 -0.00024 -0.00110 2.14383 A35 2.10562 0.00038 0.00031 0.00011 0.00042 2.10604 A36 2.03257 -0.00002 0.00058 0.00012 0.00070 2.03327 A37 2.10442 0.00008 0.00144 0.00036 0.00180 2.10621 A38 2.14604 0.00002 -0.00167 -0.00014 -0.00181 2.14424 A39 2.03260 -0.00010 0.00025 -0.00021 0.00003 2.03263 D1 1.25104 -0.00213 -0.19728 0.18957 -0.00934 1.24169 D2 -0.87034 -0.00015 -0.15499 0.18817 0.04118 -0.82916 D3 -1.52648 -0.00264 -0.03226 0.00825 -0.03526 -1.56175 D4 2.63532 -0.00066 0.01004 0.00685 0.01526 2.65058 D5 -1.90066 -0.00035 -0.24598 0.17863 -0.06579 -1.96644 D6 -2.88775 -0.00046 -0.34300 0.06149 -0.27071 3.12472 D7 -0.65863 0.00073 -0.26954 0.09433 -0.16620 -0.82483 D8 1.01110 0.00014 -0.26917 0.15027 -0.12352 0.88757 D9 -3.04297 0.00133 -0.19571 0.18311 -0.01901 -3.06198 D10 1.47565 -0.00077 -0.11542 -0.05644 -0.17028 1.30537 D11 -2.57842 0.00041 -0.04196 -0.02360 -0.06577 -2.64418 D12 2.15229 0.00158 -0.18798 0.19084 -0.02199 2.13030 D13 0.03521 -0.00046 -0.01742 0.00290 -0.01418 0.02102 D14 -3.13302 -0.00021 -0.01205 -0.00296 -0.01464 3.13553 D15 -3.10845 -0.00053 -0.01942 -0.00353 -0.02143 -3.12988 D16 0.00650 -0.00027 -0.01405 -0.00939 -0.02188 -0.01538 D17 1.34318 0.00080 0.15690 0.02396 0.18933 1.53251 D18 -1.80739 0.00054 0.15545 0.02818 0.19272 -1.61467 D19 1.27012 0.00126 0.25244 -0.05911 0.17545 1.44557 D20 -1.88045 0.00099 0.25098 -0.05488 0.17884 -1.70161 D21 0.00767 0.00020 0.02460 -0.00289 0.02361 0.03128 D22 3.14028 -0.00007 0.02314 0.00134 0.02700 -3.11590 D23 -3.13188 0.00026 0.02657 0.00346 0.03081 -3.10107 D24 0.00073 -0.00001 0.02511 0.00769 0.03420 0.03493 D25 -1.93554 -0.00027 -0.05523 -0.11574 -0.17839 -2.11393 D26 1.16522 -0.00031 -0.04944 -0.11674 -0.17230 0.99292 D27 -0.10238 0.00038 -0.00822 0.00065 -0.00941 -0.11179 D28 2.99838 0.00034 -0.00243 -0.00035 -0.00332 2.99506 D29 3.06512 0.00011 -0.01344 0.00624 -0.00912 3.05600 D30 -0.11730 0.00007 -0.00765 0.00523 -0.00303 -0.12034 D31 -1.01035 -0.00022 0.14288 0.02824 0.17639 -0.83396 D32 2.16673 -0.00029 0.14366 0.02889 0.17682 2.34355 D33 0.12398 0.00015 0.02749 -0.00346 0.02519 0.14918 D34 -2.98213 0.00008 0.02827 -0.00281 0.02562 -2.95650 D35 -2.97508 0.00026 0.02154 -0.00206 0.01934 -2.95575 D36 0.20200 0.00019 0.02232 -0.00142 0.01977 0.22176 D37 -1.90455 -0.00008 -0.15953 -0.08688 -0.24120 -2.14575 D38 1.22336 -0.00011 -0.15656 -0.08763 -0.23897 0.98439 D39 -3.05935 -0.00023 -0.01037 0.00497 -0.00871 -3.06806 D40 0.06857 -0.00026 -0.00739 0.00422 -0.00649 0.06208 D41 0.03879 -0.00033 -0.00434 0.00358 -0.00265 0.03614 D42 -3.11648 -0.00035 -0.00136 0.00283 -0.00042 -3.11690 D43 -0.08957 -0.00036 -0.02150 0.00347 -0.01656 -0.10613 D44 3.09048 0.00002 -0.02109 0.00327 -0.01881 3.07167 D45 3.01830 -0.00030 -0.02236 0.00282 -0.01713 3.00117 D46 -0.08483 0.00008 -0.02196 0.00261 -0.01938 -0.10421 D47 -3.12442 0.00012 0.00375 0.00040 0.00465 -3.11977 D48 0.03517 0.00002 0.00282 -0.00066 0.00267 0.03784 D49 0.05358 0.00003 0.00447 0.00099 0.00495 0.05854 D50 -3.07001 -0.00006 0.00355 -0.00006 0.00298 -3.06704 D51 0.02266 0.00026 -0.00425 -0.00035 -0.00731 0.01535 D52 -3.10983 0.00053 -0.00276 -0.00462 -0.01073 -3.12056 D53 3.12453 -0.00012 -0.00470 -0.00013 -0.00501 3.11952 D54 -0.00795 0.00015 -0.00321 -0.00440 -0.00843 -0.01639 Item Value Threshold Converged? Maximum Force 0.004207 0.000450 NO RMS Force 0.000893 0.000300 NO Maximum Displacement 1.001156 0.001800 NO RMS Displacement 0.219416 0.001200 NO Predicted change in Energy=-6.716880D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.307012 0.473147 -0.809202 2 8 0 -2.690899 1.786429 -0.279949 3 8 0 -3.193725 -0.664740 -0.557412 4 6 0 -0.319155 -0.610041 1.565095 5 6 0 0.166032 0.616832 1.276206 6 6 0 1.387068 0.799411 0.501194 7 6 0 2.166180 -0.435328 0.161180 8 6 0 1.538162 -1.722425 0.467165 9 6 0 0.367060 -1.813301 1.138810 10 1 0 -1.238515 -0.704479 2.136236 11 1 0 -0.360259 1.512398 1.596346 12 1 0 2.070867 -2.619355 0.161053 13 1 0 -0.067893 -2.781350 1.370044 14 6 0 1.728698 2.044682 0.099294 15 1 0 2.586039 2.243546 -0.535006 16 1 0 1.136187 2.904856 0.396861 17 6 0 3.411566 -0.414508 -0.365735 18 1 0 3.924328 -1.339538 -0.612580 19 1 0 3.956764 0.504782 -0.551399 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.467034 0.000000 3 O 1.464393 2.517549 0.000000 4 C 3.280573 3.843491 3.573679 0.000000 5 C 3.238135 3.457113 4.036403 1.350585 0.000000 6 C 3.933169 4.267810 4.924231 2.455532 1.457707 7 C 4.666520 5.359292 5.412725 2.859788 2.520102 8 C 4.608146 5.545736 4.955725 2.427442 2.830090 9 C 4.021599 4.931739 4.107986 1.449291 2.442302 10 H 3.347252 3.761913 3.328688 1.086436 2.111461 11 H 3.264437 3.004572 4.172185 2.123067 1.086973 12 H 5.447090 6.502294 5.661506 3.423577 3.917253 13 H 4.511599 5.519715 4.238627 2.194485 3.407517 14 C 4.425160 4.443350 5.657074 3.659212 2.421943 15 H 5.210705 5.302837 6.470263 4.581870 3.432655 16 H 4.384452 4.044198 5.692170 3.979610 2.636191 17 C 5.804027 6.487801 6.612808 4.205308 3.780625 18 H 6.492617 7.324175 7.150180 4.825099 4.638931 19 H 6.269159 6.775524 7.245503 4.899577 4.209791 6 7 8 9 10 6 C 0.000000 7 C 1.499068 0.000000 8 C 2.526588 1.464463 0.000000 9 C 2.876323 2.468077 1.353087 0.000000 10 H 3.439293 3.945280 3.395872 2.191396 0.000000 11 H 2.181940 3.498032 3.917031 3.434910 2.444864 12 H 3.503032 2.186106 1.087181 2.123368 4.303500 13 H 3.961523 3.457781 2.125070 1.086173 2.504157 14 C 1.352382 2.519062 3.789820 4.221219 4.528949 15 H 2.144007 2.799522 4.222715 4.917676 5.518478 16 H 2.122905 3.503321 4.645241 4.837671 4.657460 17 C 2.514708 1.352427 2.431874 3.672778 5.288402 18 H 3.500469 2.123060 2.646930 3.993241 5.883386 19 H 2.792507 2.144241 3.442029 4.595247 5.972991 11 12 13 14 15 11 H 0.000000 12 H 5.004180 0.000000 13 H 4.309636 2.462153 0.000000 14 C 2.624545 4.676979 5.304068 0.000000 15 H 3.709166 4.939403 5.993509 1.084858 0.000000 16 H 2.370033 5.607686 5.893203 1.086055 1.846017 17 C 4.667911 2.633690 4.552087 3.015943 2.788441 18 H 5.600944 2.381544 4.684810 4.096401 3.825641 19 H 4.925930 3.718121 5.539717 2.785493 2.214149 16 17 18 19 16 H 0.000000 17 C 4.095984 0.000000 18 H 5.177604 1.086065 0.000000 19 H 3.822984 1.084807 1.845620 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 16 0 2.346970 -0.175217 -0.620307 2 8 0 2.851648 -1.264587 0.222759 3 8 0 3.004439 1.130646 -0.537218 4 6 0 -0.092870 0.986689 1.239617 5 6 0 -0.338670 -0.340058 1.181270 6 6 0 -1.398028 -0.891145 0.345224 7 6 0 -2.303437 0.089450 -0.337324 8 6 0 -1.929535 1.503326 -0.261123 9 6 0 -0.890619 1.936373 0.489856 10 1 0 0.713098 1.357695 1.866606 11 1 0 0.269902 -1.043518 1.743670 12 1 0 -2.546532 2.209760 -0.810876 13 1 0 -0.646134 2.993265 0.544411 14 6 0 -1.484925 -2.232458 0.196014 15 1 0 -2.205403 -2.705540 -0.462789 16 1 0 -0.813897 -2.894450 0.735461 17 6 0 -3.445823 -0.260453 -0.971028 18 1 0 -4.055828 0.488525 -1.467479 19 1 0 -3.811976 -1.281085 -1.003441 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5822156 0.5689135 0.4845643 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 644.0226473611 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= 5.00D-04 NBF= 185 NBsUse= 185 1.00D-06 EigRej= -1.00D+00 NBFU= 185 Initial guess from the checkpoint file: "H:\Trans_states_complab\tut_ex3_xyl_chel\extra_endo_reactants_B3LYPmin.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999586 -0.027362 -0.008476 0.002734 Ang= -3.30 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) = -858.198098632 A.U. after 17 cycles NFock= 17 Conv=0.25D-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 16 0.002178852 0.002059481 -0.001226194 2 8 -0.000433798 0.000085888 0.000058733 3 8 -0.001723379 -0.001903868 0.000884189 4 6 -0.004830563 -0.004779140 0.004090536 5 6 0.001462842 0.003901137 -0.000396547 6 6 0.002067746 -0.000366597 -0.001586579 7 6 -0.000609430 -0.000162872 0.000641035 8 6 -0.000200503 0.000576039 -0.000051518 9 6 0.001694397 0.001124960 -0.001968538 10 1 -0.000396310 -0.000690645 0.000183970 11 1 -0.000196094 -0.000411142 -0.000029828 12 1 0.000098574 0.000060076 -0.000036385 13 1 0.000176805 0.000217017 0.000100844 14 6 0.000820376 0.000280694 -0.000528701 15 1 0.000145920 0.000062398 0.000063865 16 1 -0.000051409 -0.000089510 -0.000195816 17 6 -0.000186152 -0.000065013 0.000050154 18 1 0.000027209 0.000050026 0.000036626 19 1 -0.000045083 0.000051072 -0.000089845 ------------------------------------------------------------------- Cartesian Forces: Max 0.004830563 RMS 0.001431238 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004350687 RMS 0.000671119 Search for a local minimum. Step number 62 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 61 62 DE= -3.21D-04 DEPred=-6.72D-04 R= 4.79D-01 Trust test= 4.79D-01 RLast= 1.31D+00 DXMaxT set to 5.84D-01 ITU= 0 -1 1 -1 1 1 -1 1 0 0 1 1 1 1 0 1 0 -1 0 0 ITU= 0 0 0 0 0 1 1 0 0 0 0 0 0 0 0 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 0 Eigenvalues --- 0.00025 0.00080 0.00096 0.00105 0.00175 Eigenvalues --- 0.00413 0.01079 0.01318 0.01361 0.01756 Eigenvalues --- 0.01962 0.02133 0.02161 0.02228 0.02442 Eigenvalues --- 0.02806 0.02838 0.03006 0.03042 0.07198 Eigenvalues --- 0.09676 0.11550 0.13711 0.15068 0.15886 Eigenvalues --- 0.15997 0.16013 0.16075 0.16592 0.16835 Eigenvalues --- 0.17270 0.21201 0.27114 0.31820 0.32556 Eigenvalues --- 0.34740 0.34834 0.34919 0.35000 0.35839 Eigenvalues --- 0.35962 0.36022 0.36105 0.37728 0.39040 Eigenvalues --- 0.45935 0.53725 0.56895 0.58652 0.70926 Eigenvalues --- 0.76534 En-DIIS/RFO-DIIS IScMMF= 0 using points: 62 61 60 59 58 RFO step: Lambda=-9.16444483D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.57027 0.25050 -0.46301 0.21044 0.43180 Iteration 1 RMS(Cart)= 0.03495342 RMS(Int)= 0.00302542 Iteration 2 RMS(Cart)= 0.00074273 RMS(Int)= 0.00295887 Iteration 3 RMS(Cart)= 0.00000098 RMS(Int)= 0.00295887 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77229 0.00015 -0.00130 0.00568 0.00141 2.77370 R2 2.76730 0.00268 0.00159 0.00181 0.00340 2.77070 R3 6.19938 -0.00047 0.02729 0.00567 0.02804 6.22743 R4 6.11919 -0.00007 0.04581 0.00201 0.05250 6.17169 R5 7.43261 0.00085 -0.03699 0.00147 -0.03032 7.40229 R6 7.26315 0.00038 0.03259 0.02109 0.05609 7.31924 R7 6.53300 0.00001 0.16108 -0.03426 0.12201 6.65500 R8 2.55224 0.00435 0.00749 0.00274 0.00856 2.56080 R9 2.73876 0.00020 0.00274 -0.00052 0.00026 2.73902 R10 2.05307 0.00049 0.00030 -0.00010 0.00020 2.05326 R11 2.75467 0.00169 0.00884 -0.00273 0.00314 2.75781 R12 2.05408 -0.00025 -0.00007 -0.00015 -0.00021 2.05387 R13 2.83283 -0.00089 -0.00359 0.00002 -0.00155 2.83127 R14 2.55563 0.00066 0.00017 0.00063 0.00081 2.55644 R15 2.76743 -0.00033 -0.00392 0.00030 -0.00310 2.76434 R16 2.55572 -0.00019 -0.00008 0.00019 0.00011 2.55583 R17 2.55696 0.00009 -0.00043 -0.00024 -0.00203 2.55494 R18 2.05447 0.00001 -0.00004 0.00001 -0.00003 2.05444 R19 2.05257 -0.00024 -0.00033 0.00020 -0.00013 2.05244 R20 2.05008 0.00009 0.00002 -0.00012 -0.00009 2.04999 R21 2.05235 -0.00010 0.00010 -0.00010 0.00000 2.05235 R22 2.05236 -0.00004 0.00003 -0.00009 -0.00006 2.05230 R23 2.04999 0.00004 0.00006 -0.00008 -0.00002 2.04997 A1 2.06590 -0.00022 -0.00213 0.00086 -0.00087 2.06503 A2 1.62214 0.00027 0.06991 -0.03453 0.04317 1.66530 A3 1.55670 -0.00079 -0.01444 0.00473 -0.01813 1.53858 A4 1.96730 -0.00004 -0.01891 0.00024 -0.01627 1.95103 A5 2.18448 -0.00003 -0.05059 0.02009 -0.02783 2.15664 A6 0.67156 0.00079 0.00403 -0.00018 0.00417 0.67574 A7 1.92640 -0.00042 -0.04418 0.00061 -0.04971 1.87669 A8 1.46702 0.00038 0.03263 -0.00299 0.03160 1.49862 A9 2.30318 -0.00053 -0.05193 -0.00544 -0.04999 2.25319 A10 1.35346 0.00041 -0.00842 0.02184 0.01095 1.36442 A11 2.11903 -0.00154 -0.01113 -0.00075 -0.00642 2.11262 A12 2.08910 0.00077 0.00749 0.00230 0.00770 2.09680 A13 2.07502 0.00078 0.00365 -0.00150 -0.00125 2.07377 A14 1.42676 0.00024 0.04216 -0.00923 0.03887 1.46562 A15 1.99383 0.00019 0.00304 -0.02462 -0.01789 1.97594 A16 0.99287 0.00021 0.06309 -0.00873 0.04484 1.03771 A17 2.12753 0.00006 0.00234 0.00017 0.00113 2.12866 A18 2.10773 -0.00041 -0.00398 -0.00146 -0.00156 2.10617 A19 2.04762 0.00034 0.00166 0.00110 0.00025 2.04787 A20 1.92223 -0.00039 -0.03325 0.00948 -0.02531 1.89693 A21 1.78711 0.00065 0.00930 -0.01303 -0.00195 1.78516 A22 2.04067 -0.00016 0.00110 -0.00075 -0.00235 2.03832 A23 2.07708 0.00042 0.00377 0.00052 0.00523 2.08232 A24 2.16487 -0.00026 -0.00489 0.00004 -0.00306 2.16180 A25 2.04164 0.00031 -0.00154 -0.00029 0.00076 2.04240 A26 2.15830 -0.00028 0.00089 -0.00050 -0.00088 2.15742 A27 2.08269 -0.00002 0.00065 0.00079 0.00013 2.08282 A28 2.13401 0.00085 0.00085 -0.00049 -0.00052 2.13349 A29 2.04444 -0.00054 -0.00052 0.00141 0.00137 2.04581 A30 2.10417 -0.00030 -0.00041 -0.00102 -0.00103 2.10314 A31 2.09444 0.00045 0.00754 -0.00003 0.00412 2.09857 A32 2.08028 -0.00024 -0.00328 0.00028 -0.00131 2.07897 A33 2.10844 -0.00021 -0.00429 -0.00027 -0.00285 2.10559 A34 2.14383 0.00003 -0.00021 -0.00113 -0.00135 2.14248 A35 2.10604 0.00000 0.00006 0.00091 0.00097 2.10701 A36 2.03327 -0.00003 0.00015 0.00020 0.00035 2.03362 A37 2.10621 0.00007 -0.00005 0.00010 0.00005 2.10626 A38 2.14424 -0.00007 -0.00019 -0.00042 -0.00061 2.14363 A39 2.03263 0.00000 0.00024 0.00030 0.00054 2.03317 D1 1.24169 0.00144 -0.11292 0.06254 -0.04643 1.19526 D2 -0.82916 0.00051 -0.11682 0.06519 -0.05158 -0.88074 D3 -1.56175 0.00142 0.00218 0.00046 0.00609 -1.55565 D4 2.65058 0.00049 -0.00172 0.00311 0.00095 2.65153 D5 -1.96644 0.00010 -0.11213 0.06567 -0.04045 -2.00689 D6 3.12472 -0.00047 -0.06330 0.04543 -0.01204 3.11269 D7 -0.82483 -0.00058 -0.07809 0.04235 -0.03308 -0.85791 D8 0.88757 -0.00040 -0.09443 0.06414 -0.03336 0.85422 D9 -3.06198 -0.00051 -0.10922 0.06106 -0.05440 -3.11638 D10 1.30537 -0.00044 0.02341 -0.00792 0.02323 1.32860 D11 -2.64418 -0.00055 0.00862 -0.01100 0.00219 -2.64199 D12 2.13030 -0.00065 -0.10343 0.06518 -0.04594 2.08436 D13 0.02102 -0.00004 -0.00154 -0.00150 -0.00292 0.01810 D14 3.13553 -0.00041 -0.00007 -0.00990 -0.01016 3.12537 D15 -3.12988 0.00038 0.00216 0.00409 0.00707 -3.12282 D16 -0.01538 0.00001 0.00364 -0.00431 -0.00017 -0.01555 D17 1.53251 -0.00053 -0.01517 0.00648 -0.00764 1.52487 D18 -1.61467 -0.00051 -0.01789 0.00376 -0.01337 -1.62804 D19 1.44557 -0.00102 0.04951 -0.02527 0.02061 1.46619 D20 -1.70161 -0.00099 0.04680 -0.02799 0.01488 -1.68673 D21 0.03128 0.00042 0.00142 0.00814 0.01101 0.04229 D22 -3.11590 0.00045 -0.00129 0.00542 0.00528 -3.11062 D23 -3.10107 0.00000 -0.00226 0.00258 0.00110 -3.09997 D24 0.03493 0.00003 -0.00497 -0.00015 -0.00463 0.03030 D25 -2.11393 0.00049 0.06167 -0.02169 0.03740 -2.07653 D26 0.99292 0.00052 0.06096 -0.02756 0.03215 1.02507 D27 -0.11179 -0.00026 -0.00188 -0.01134 -0.01481 -0.12660 D28 2.99506 -0.00024 -0.00259 -0.01721 -0.02006 2.97500 D29 3.05600 0.00010 -0.00323 -0.00318 -0.00778 3.04823 D30 -0.12034 0.00013 -0.00394 -0.00905 -0.01302 -0.13336 D31 -0.83396 0.00053 -0.01229 0.01417 -0.00049 -0.83445 D32 2.34355 0.00030 -0.01244 0.01426 -0.00093 2.34262 D33 0.14918 0.00022 0.00499 0.01748 0.02460 0.17377 D34 -2.95650 -0.00001 0.00484 0.01757 0.02416 -2.93234 D35 -2.95575 0.00018 0.00554 0.02367 0.02993 -2.92582 D36 0.22176 -0.00005 0.00538 0.02376 0.02949 0.25125 D37 -2.14575 -0.00001 0.03720 0.00235 0.04157 -2.10418 D38 0.98439 -0.00004 0.03732 -0.00018 0.03916 1.02355 D39 -3.06806 -0.00013 -0.00008 0.00940 0.00764 -3.06042 D40 0.06208 -0.00017 0.00004 0.00687 0.00524 0.06731 D41 0.03614 -0.00011 -0.00069 0.00307 0.00203 0.03818 D42 -3.11690 -0.00014 -0.00057 0.00054 -0.00037 -3.11728 D43 -0.10613 0.00010 -0.00547 -0.01185 -0.01815 -0.12428 D44 3.07167 -0.00026 -0.00303 -0.00895 -0.01298 3.05869 D45 3.00117 0.00031 -0.00531 -0.01196 -0.01775 2.98342 D46 -0.10421 -0.00005 -0.00288 -0.00907 -0.01259 -0.11680 D47 -3.11977 0.00008 0.00057 0.00353 0.00433 -3.11544 D48 0.03784 0.00003 0.00056 0.00476 0.00555 0.04339 D49 0.05854 -0.00016 0.00045 0.00365 0.00387 0.06241 D50 -3.06704 -0.00021 0.00044 0.00488 0.00509 -3.06195 D51 0.01535 -0.00051 0.00216 -0.00092 0.00012 0.01547 D52 -3.12056 -0.00054 0.00491 0.00185 0.00594 -3.11462 D53 3.11952 -0.00014 -0.00035 -0.00386 -0.00516 3.11436 D54 -0.01639 -0.00017 0.00240 -0.00109 0.00065 -0.01574 Item Value Threshold Converged? Maximum Force 0.004351 0.000450 NO RMS Force 0.000671 0.000300 NO Maximum Displacement 0.163031 0.001800 NO RMS Displacement 0.035339 0.001200 NO Predicted change in Energy=-1.209495D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.271087 0.459188 -0.830979 2 8 0 -2.735154 1.749098 -0.306434 3 8 0 -3.107453 -0.724094 -0.607249 4 6 0 -0.313742 -0.595992 1.601126 5 6 0 0.184072 0.631653 1.315799 6 6 0 1.390980 0.808831 0.514711 7 6 0 2.153439 -0.430917 0.159156 8 6 0 1.510417 -1.712555 0.448601 9 6 0 0.349891 -1.798059 1.136941 10 1 0 -1.224420 -0.693001 2.185784 11 1 0 -0.326611 1.529425 1.654137 12 1 0 2.024844 -2.612292 0.120332 13 1 0 -0.092094 -2.765013 1.358914 14 6 0 1.733275 2.049670 0.098490 15 1 0 2.575475 2.236626 -0.559203 16 1 0 1.156099 2.916855 0.405697 17 6 0 3.398705 -0.418528 -0.368466 18 1 0 3.898519 -1.346260 -0.631075 19 1 0 3.956339 0.496382 -0.538082 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.467779 0.000000 3 O 1.466193 2.519083 0.000000 4 C 3.295412 3.873173 3.563447 0.000000 5 C 3.265915 3.521676 4.046023 1.355117 0.000000 6 C 3.917124 4.310842 4.883089 2.461686 1.459370 7 C 4.620507 5.372856 5.324502 2.862431 2.518985 8 C 4.544619 5.529737 4.839070 2.429523 2.829582 9 C 3.979623 4.917637 4.018560 1.449428 2.441923 10 H 3.394689 3.802277 3.368652 1.086540 2.120243 11 H 3.331996 3.113386 4.233828 2.126117 1.086859 12 H 5.366005 6.470041 5.516805 3.424500 3.916729 13 H 4.465324 5.489659 4.138060 2.193730 3.408148 14 C 4.407773 4.496795 5.623566 3.667114 2.427477 15 H 5.169363 5.338947 6.408108 4.586755 3.436623 16 H 4.394894 4.124638 5.697408 3.991187 2.644857 17 C 5.755939 6.505895 6.517705 4.206310 3.778028 18 H 6.431457 7.327500 7.033584 4.825844 4.636764 19 H 6.234421 6.811684 7.168787 4.899294 4.205375 6 7 8 9 10 6 C 0.000000 7 C 1.498245 0.000000 8 C 2.525078 1.462823 0.000000 9 C 2.875223 2.465345 1.352015 0.000000 10 H 3.447941 3.947891 3.396561 2.190817 0.000000 11 H 2.183498 3.496935 3.916429 3.434719 2.455175 12 H 3.501628 2.185507 1.087163 2.121777 4.302033 13 H 3.960372 3.453961 2.122352 1.086105 2.501822 14 C 1.352808 2.516650 3.785047 4.218667 4.541696 15 H 2.143577 2.794627 4.212606 4.910072 5.527827 16 H 2.123869 3.501863 4.643147 4.838915 4.676178 17 C 2.513438 1.352488 2.430583 3.669417 5.288932 18 H 3.499285 2.123116 2.646300 3.990334 5.882682 19 H 2.790532 2.143939 3.440274 4.590929 5.972800 11 12 13 14 15 11 H 0.000000 12 H 5.003571 0.000000 13 H 4.310958 2.457404 0.000000 14 C 2.633216 4.671122 5.301115 0.000000 15 H 3.717675 4.927167 5.984271 1.084810 0.000000 16 H 2.383693 5.604250 5.894933 1.086056 1.846177 17 C 4.665128 2.634202 4.547033 3.013918 2.786383 18 H 5.598525 2.382879 4.679520 4.093029 3.820037 19 H 4.921043 3.718607 5.533995 2.785667 2.221639 16 17 18 19 16 H 0.000000 17 C 4.093090 0.000000 18 H 5.173964 1.086032 0.000000 19 H 3.819784 1.084798 1.845893 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 16 0 2.323876 -0.184007 -0.623143 2 8 0 2.891380 -1.247534 0.214248 3 8 0 2.936166 1.147022 -0.566696 4 6 0 -0.098471 0.966009 1.292435 5 6 0 -0.364051 -0.361037 1.223451 6 6 0 -1.403018 -0.896581 0.349666 7 6 0 -2.279607 0.099442 -0.346228 8 6 0 -1.880461 1.504616 -0.268653 9 6 0 -0.857096 1.921769 0.510225 10 1 0 0.693739 1.330853 1.940403 11 1 0 0.218461 -1.073857 1.801232 12 1 0 -2.468384 2.220634 -0.837502 13 1 0 -0.598701 2.975136 0.567434 14 6 0 -1.495533 -2.234718 0.173825 15 1 0 -2.196957 -2.688671 -0.518088 16 1 0 -0.847938 -2.912490 0.722245 17 6 0 -3.419896 -0.230706 -0.994278 18 1 0 -4.007137 0.527587 -1.503791 19 1 0 -3.806676 -1.243751 -1.024731 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5625083 0.5739669 0.4910392 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 644.3482072007 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= 5.07D-04 NBF= 185 NBsUse= 185 1.00D-06 EigRej= -1.00D+00 NBFU= 185 Initial guess from the checkpoint file: "H:\Trans_states_complab\tut_ex3_xyl_chel\extra_endo_reactants_B3LYPmin.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 -0.004139 0.000211 0.000858 Ang= -0.48 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) = -858.198213984 A.U. after 13 cycles NFock= 13 Conv=0.78D-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 16 0.000409257 0.001122899 0.000076286 2 8 0.000147511 -0.000773293 -0.000333407 3 8 -0.000310091 -0.000206050 0.000301002 4 6 -0.001964314 -0.001077633 0.001580685 5 6 -0.000350359 0.000816099 0.000301755 6 6 0.001264653 -0.000775603 -0.001148587 7 6 0.000021204 0.000218346 -0.000014284 8 6 0.000366711 0.000186985 -0.000231434 9 6 0.000458579 0.000356500 -0.000622404 10 1 -0.000158141 0.000031422 0.000146933 11 1 -0.000258863 -0.000191125 0.000084442 12 1 0.000141890 0.000095564 -0.000090581 13 1 -0.000015742 0.000141865 0.000060421 14 6 0.000238725 -0.000062761 -0.000107572 15 1 0.000143694 0.000000403 0.000036513 16 1 -0.000052327 -0.000065145 -0.000071714 17 6 -0.000121914 0.000072923 0.000059098 18 1 0.000054779 0.000026952 0.000017268 19 1 -0.000015253 0.000081649 -0.000044422 ------------------------------------------------------------------- Cartesian Forces: Max 0.001964314 RMS 0.000524350 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001382352 RMS 0.000279405 Search for a local minimum. Step number 63 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 62 63 DE= -1.15D-04 DEPred=-1.21D-04 R= 9.54D-01 TightC=F SS= 1.41D+00 RLast= 2.51D-01 DXNew= 9.8235D-01 7.5301D-01 Trust test= 9.54D-01 RLast= 2.51D-01 DXMaxT set to 7.53D-01 ITU= 1 0 -1 1 -1 1 1 -1 1 0 0 1 1 1 1 0 1 0 -1 0 ITU= 0 0 0 0 0 0 1 1 0 0 0 0 0 0 0 0 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 0 Eigenvalues --- 0.00026 0.00079 0.00093 0.00098 0.00188 Eigenvalues --- 0.00431 0.01063 0.01316 0.01362 0.01761 Eigenvalues --- 0.01964 0.02144 0.02157 0.02224 0.02481 Eigenvalues --- 0.02806 0.02839 0.02965 0.03041 0.07210 Eigenvalues --- 0.09656 0.11169 0.13143 0.14925 0.15876 Eigenvalues --- 0.15992 0.16006 0.16052 0.16352 0.16843 Eigenvalues --- 0.17730 0.21231 0.27070 0.31728 0.32638 Eigenvalues --- 0.34740 0.34831 0.34927 0.35062 0.35676 Eigenvalues --- 0.35962 0.36022 0.36096 0.37149 0.38734 Eigenvalues --- 0.46989 0.52860 0.56785 0.58969 0.70862 Eigenvalues --- 0.76624 En-DIIS/RFO-DIIS IScMMF= 0 using points: 63 62 61 60 59 RFO step: Lambda=-1.97642161D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.93964 0.14831 0.25823 -0.96664 0.62045 Iteration 1 RMS(Cart)= 0.05305204 RMS(Int)= 0.00297086 Iteration 2 RMS(Cart)= 0.00215580 RMS(Int)= 0.00121758 Iteration 3 RMS(Cart)= 0.00000436 RMS(Int)= 0.00121757 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00121757 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77370 -0.00077 -0.00258 0.00555 0.00218 2.77588 R2 2.77070 0.00039 -0.00011 0.00077 0.00066 2.77136 R3 6.22743 -0.00012 -0.00341 0.01973 0.01461 6.24204 R4 6.17169 -0.00027 -0.04793 -0.01359 -0.06056 6.11112 R5 7.40229 0.00034 -0.18978 0.00172 -0.18592 7.21637 R6 7.31924 -0.00001 0.05884 0.05503 0.11465 7.43388 R7 6.65500 -0.00001 0.00863 -0.02873 -0.02172 6.63329 R8 2.56080 0.00084 0.00124 0.00172 0.00343 2.56423 R9 2.73902 0.00041 0.00250 -0.00020 0.00128 2.74030 R10 2.05326 0.00021 -0.00014 0.00011 -0.00004 2.05322 R11 2.75781 0.00138 0.00424 -0.00085 0.00270 2.76051 R12 2.05387 -0.00001 0.00011 -0.00026 -0.00014 2.05372 R13 2.83127 -0.00070 -0.00272 -0.00026 -0.00193 2.82934 R14 2.55644 0.00001 -0.00025 0.00042 0.00017 2.55661 R15 2.76434 -0.00018 -0.00223 0.00107 -0.00124 2.76309 R16 2.55583 -0.00009 0.00000 0.00003 0.00003 2.55586 R17 2.55494 0.00076 -0.00006 0.00159 0.00049 2.55543 R18 2.05444 0.00002 -0.00005 0.00006 0.00000 2.05445 R19 2.05244 -0.00011 -0.00010 0.00015 0.00005 2.05249 R20 2.04999 0.00009 0.00005 0.00004 0.00010 2.05009 R21 2.05235 -0.00004 0.00012 -0.00013 -0.00001 2.05234 R22 2.05230 0.00000 0.00006 -0.00004 0.00003 2.05233 R23 2.04997 0.00007 0.00013 -0.00003 0.00010 2.05007 A1 2.06503 -0.00015 -0.00409 0.00273 0.00035 2.06538 A2 1.66530 0.00032 0.00739 -0.02979 -0.01966 1.64564 A3 1.53858 -0.00025 0.00620 -0.00158 0.00190 1.54048 A4 1.95103 -0.00010 0.00149 -0.00502 -0.00264 1.94839 A5 2.15664 -0.00003 0.01931 0.01649 0.03716 2.19380 A6 0.67574 0.00028 0.01644 -0.00027 0.01670 0.69244 A7 1.87669 -0.00013 -0.04282 0.01503 -0.02989 1.84680 A8 1.49862 0.00011 0.05781 -0.00255 0.05645 1.55508 A9 2.25319 -0.00028 -0.05694 0.00768 -0.04676 2.20643 A10 1.36442 0.00010 0.06240 0.02354 0.08415 1.44856 A11 2.11262 -0.00065 -0.00639 -0.00075 -0.00512 2.10750 A12 2.09680 0.00011 0.00199 0.00154 0.00336 2.10016 A13 2.07377 0.00054 0.00437 -0.00079 0.00175 2.07552 A14 1.46562 -0.00004 0.04276 -0.01954 0.02509 1.49071 A15 1.97594 -0.00005 -0.07672 -0.02071 -0.09559 1.88035 A16 1.03771 0.00008 0.05256 -0.01976 0.03021 1.06792 A17 2.12866 -0.00003 0.00048 0.00036 0.00064 2.12930 A18 2.10617 -0.00024 -0.00147 -0.00211 -0.00200 2.10417 A19 2.04787 0.00027 0.00092 0.00177 0.00126 2.04913 A20 1.89693 0.00018 -0.03157 0.02039 -0.01059 1.88634 A21 1.78516 0.00014 -0.00940 -0.01593 -0.02554 1.75962 A22 2.03832 0.00023 0.00336 -0.00002 0.00121 2.03953 A23 2.08232 0.00013 -0.00082 0.00048 0.00129 2.08361 A24 2.16180 -0.00037 -0.00264 -0.00054 -0.00268 2.15912 A25 2.04240 -0.00003 -0.00257 -0.00082 -0.00145 2.04096 A26 2.15742 -0.00031 0.00192 -0.00105 -0.00007 2.15735 A27 2.08282 0.00035 0.00062 0.00184 0.00148 2.08430 A28 2.13349 0.00020 0.00041 -0.00018 -0.00011 2.13338 A29 2.04581 -0.00029 -0.00039 0.00047 0.00026 2.04606 A30 2.10314 0.00010 -0.00008 -0.00030 -0.00023 2.10291 A31 2.09857 0.00025 0.00499 -0.00016 0.00355 2.10212 A32 2.07897 -0.00024 -0.00221 -0.00031 -0.00188 2.07709 A33 2.10559 -0.00002 -0.00278 0.00045 -0.00169 2.10390 A34 2.14248 -0.00002 -0.00017 -0.00079 -0.00095 2.14152 A35 2.10701 -0.00003 0.00004 0.00054 0.00058 2.10759 A36 2.03362 0.00004 0.00011 0.00024 0.00035 2.03397 A37 2.10626 0.00010 -0.00006 0.00030 0.00024 2.10650 A38 2.14363 -0.00009 0.00001 -0.00049 -0.00048 2.14315 A39 2.03317 -0.00001 0.00005 0.00018 0.00022 2.03340 D1 1.19526 0.00064 0.02389 0.06689 0.09251 1.28777 D2 -0.88074 0.00005 0.01011 0.06716 0.07619 -0.80455 D3 -1.55565 0.00078 0.01045 0.00305 0.01642 -1.53924 D4 2.65153 0.00019 -0.00333 0.00331 0.00010 2.65163 D5 -2.00689 0.00017 0.03693 0.06592 0.10600 -1.90089 D6 3.11269 0.00007 0.06713 0.04764 0.11710 -3.05339 D7 -0.85791 -0.00017 0.04234 0.04884 0.09180 -0.76610 D8 0.85422 0.00000 0.04976 0.06078 0.11030 0.96451 D9 -3.11638 -0.00025 0.02497 0.06198 0.08500 -3.03138 D10 1.32860 0.00016 0.03555 -0.01323 0.02660 1.35520 D11 -2.64199 -0.00009 0.01077 -0.01203 0.00130 -2.64069 D12 2.08436 -0.00024 0.02395 0.06297 0.08549 2.16985 D13 0.01810 -0.00002 0.00611 -0.00502 0.00113 0.01923 D14 3.12537 -0.00014 0.00199 -0.00406 -0.00225 3.12312 D15 -3.12282 0.00012 0.00712 -0.00365 0.00372 -3.11910 D16 -0.01555 -0.00001 0.00301 -0.00269 0.00033 -0.01522 D17 1.52487 -0.00023 -0.05282 0.00236 -0.05110 1.47377 D18 -1.62804 -0.00021 -0.05203 0.00007 -0.05284 -1.68088 D19 1.46619 -0.00041 -0.06058 -0.03099 -0.09085 1.37533 D20 -1.68673 -0.00039 -0.05979 -0.03327 -0.09259 -1.77932 D21 0.04229 0.00017 -0.00739 0.00909 0.00215 0.04444 D22 -3.11062 0.00018 -0.00659 0.00680 0.00041 -3.11022 D23 -3.09997 0.00003 -0.00839 0.00773 -0.00040 -3.10037 D24 0.03030 0.00005 -0.00759 0.00545 -0.00214 0.02816 D25 -2.07653 0.00013 0.02993 -0.03584 -0.00702 -2.08355 D26 1.02507 0.00020 0.02694 -0.03796 -0.01153 1.01353 D27 -0.12660 -0.00014 -0.00125 -0.00486 -0.00669 -0.13329 D28 2.97500 -0.00008 -0.00423 -0.00698 -0.01121 2.96379 D29 3.04823 -0.00001 0.00277 -0.00572 -0.00335 3.04488 D30 -0.13336 0.00005 -0.00022 -0.00784 -0.00787 -0.14123 D31 -0.83445 0.00012 -0.04166 0.00923 -0.03466 -0.86912 D32 2.34262 0.00005 -0.04127 0.01016 -0.03338 2.30924 D33 0.17377 0.00012 -0.00281 0.01053 0.00874 0.18251 D34 -2.93234 0.00005 -0.00241 0.01147 0.01002 -2.92232 D35 -2.92582 0.00003 0.00027 0.01273 0.01336 -2.91246 D36 0.25125 -0.00003 0.00066 0.01367 0.01465 0.26590 D37 -2.10418 -0.00012 0.05399 -0.01311 0.04107 -2.06311 D38 1.02355 -0.00011 0.05258 -0.01332 0.03945 1.06300 D39 -3.06042 -0.00008 0.00454 0.00215 0.00630 -3.05412 D40 0.06731 -0.00007 0.00313 0.00194 0.00468 0.07199 D41 0.03818 0.00001 0.00148 -0.00012 0.00156 0.03974 D42 -3.11728 0.00002 0.00006 -0.00032 -0.00007 -3.11734 D43 -0.12428 0.00004 0.00178 -0.00698 -0.00593 -0.13022 D44 3.05869 -0.00011 0.00354 -0.00682 -0.00370 3.05499 D45 2.98342 0.00009 0.00144 -0.00793 -0.00720 2.97622 D46 -0.11680 -0.00006 0.00320 -0.00777 -0.00496 -0.12176 D47 -3.11544 0.00000 -0.00013 0.00102 0.00093 -3.11451 D48 0.04339 -0.00001 -0.00017 0.00176 0.00163 0.04502 D49 0.06241 -0.00006 0.00032 0.00203 0.00231 0.06471 D50 -3.06195 -0.00008 0.00028 0.00277 0.00300 -3.05894 D51 0.01547 -0.00021 0.00333 -0.00271 0.00043 0.01590 D52 -3.11462 -0.00022 0.00252 -0.00038 0.00219 -3.11243 D53 3.11436 -0.00006 0.00151 -0.00286 -0.00187 3.11249 D54 -0.01574 -0.00008 0.00070 -0.00053 -0.00010 -0.01584 Item Value Threshold Converged? Maximum Force 0.001382 0.000450 NO RMS Force 0.000279 0.000300 YES Maximum Displacement 0.285418 0.001800 NO RMS Displacement 0.053889 0.001200 NO Predicted change in Energy=-8.142846D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.175181 0.453382 -0.857302 2 8 0 -2.584117 1.805196 -0.453410 3 8 0 -3.092289 -0.659799 -0.591820 4 6 0 -0.307570 -0.619967 1.646835 5 6 0 0.178024 0.613065 1.355122 6 6 0 1.366755 0.800919 0.527134 7 6 0 2.133705 -0.430116 0.155621 8 6 0 1.504240 -1.716671 0.449700 9 6 0 0.357846 -1.813044 1.160432 10 1 0 -1.206039 -0.727661 2.248234 11 1 0 -0.332732 1.505526 1.706887 12 1 0 2.018142 -2.611621 0.107799 13 1 0 -0.071697 -2.784778 1.386055 14 6 0 1.686697 2.043158 0.097232 15 1 0 2.509605 2.233949 -0.583462 16 1 0 1.109607 2.906604 0.414934 17 6 0 3.371606 -0.405109 -0.388657 18 1 0 3.875151 -1.327323 -0.663352 19 1 0 3.919739 0.515307 -0.559781 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.468931 0.000000 3 O 1.466540 2.520634 0.000000 4 C 3.303143 3.933843 3.573209 0.000000 5 C 3.233867 3.510184 4.013192 1.356932 0.000000 6 C 3.818737 4.192784 4.823777 2.464956 1.460799 7 C 4.513655 5.255986 5.284168 2.866982 2.520261 8 C 4.467160 5.471181 4.830095 2.432806 2.829541 9 C 3.952741 4.934703 4.037795 1.450103 2.440541 10 H 3.460990 3.951373 3.410051 1.086520 2.123870 11 H 3.328166 3.134554 4.193786 2.126490 1.086783 12 H 5.282956 6.403439 5.515033 3.426989 3.916688 13 H 4.465755 5.546508 4.189451 2.193182 3.407147 14 C 4.283996 4.312736 5.533487 3.670233 2.429722 15 H 5.019226 5.113390 6.305162 4.588631 3.438261 16 H 4.292634 3.951040 5.602563 3.995331 2.648041 17 C 5.632360 6.352974 6.472100 4.210193 3.778413 18 H 6.309916 7.181845 6.999709 4.830370 4.637682 19 H 6.102491 6.631386 7.109883 4.901851 4.204384 6 7 8 9 10 6 C 0.000000 7 C 1.497224 0.000000 8 C 2.522529 1.462167 0.000000 9 C 2.872588 2.464916 1.352274 0.000000 10 H 3.452247 3.952398 3.399775 2.192511 0.000000 11 H 2.185530 3.498063 3.916316 3.433426 2.458220 12 H 3.499368 2.185087 1.087166 2.121873 4.304197 13 H 3.957791 3.452853 2.121601 1.086131 2.502362 14 C 1.352900 2.514023 3.780719 4.215037 4.546666 15 H 2.143153 2.790123 4.205422 4.904017 5.531333 16 H 2.124294 3.499960 4.640217 4.836939 4.683063 17 C 2.512489 1.352502 2.431068 3.669428 5.292642 18 H 3.498388 2.123283 2.647962 3.991685 5.886886 19 H 2.789388 2.143722 3.440264 4.589928 5.975242 11 12 13 14 15 11 H 0.000000 12 H 5.003458 0.000000 13 H 4.310195 2.455881 0.000000 14 C 2.637827 4.666577 5.297356 0.000000 15 H 3.722254 4.919240 5.977435 1.084860 0.000000 16 H 2.390084 5.600944 5.893248 1.086051 1.846417 17 C 4.665184 2.635721 4.546291 3.011481 2.783095 18 H 5.599048 2.385913 4.679942 4.089983 3.814938 19 H 4.919535 3.720136 5.532486 2.784326 2.223233 16 17 18 19 16 H 0.000000 17 C 4.090213 0.000000 18 H 5.170790 1.086045 0.000000 19 H 3.816440 1.084850 1.846077 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 16 0 2.262975 -0.174712 -0.620075 2 8 0 2.815461 -1.291793 0.157516 3 8 0 2.934811 1.126607 -0.542976 4 6 0 -0.125703 1.057580 1.299932 5 6 0 -0.353703 -0.279868 1.277248 6 6 0 -1.350375 -0.880362 0.394080 7 6 0 -2.237259 0.059097 -0.362580 8 6 0 -1.878116 1.476198 -0.334801 9 6 0 -0.889376 1.954358 0.454124 10 1 0 0.636998 1.473158 1.952701 11 1 0 0.232128 -0.950915 1.899818 12 1 0 -2.468975 2.151262 -0.948888 13 1 0 -0.663375 3.016543 0.473240 14 6 0 -1.393656 -2.225894 0.259883 15 1 0 -2.056800 -2.724125 -0.439350 16 1 0 -0.742495 -2.864121 0.849937 17 6 0 -3.352989 -0.330766 -1.020164 18 1 0 -3.948790 0.387696 -1.575435 19 1 0 -3.711414 -1.354674 -1.013474 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5330125 0.5921821 0.5044337 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 646.7431680462 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= 5.11D-04 NBF= 185 NBsUse= 185 1.00D-06 EigRej= -1.00D+00 NBFU= 185 Initial guess from the checkpoint file: "H:\Trans_states_complab\tut_ex3_xyl_chel\extra_endo_reactants_B3LYPmin.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999851 0.016665 0.000580 -0.004419 Ang= 1.98 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) = -858.198313517 A.U. after 14 cycles NFock= 14 Conv=0.84D-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 16 0.000062798 0.001997105 0.000215010 2 8 0.000377684 -0.002085448 -0.000468930 3 8 -0.000255310 0.000164961 0.000300564 4 6 0.000036031 0.000111906 0.000275566 5 6 -0.000866272 -0.000371247 0.000630344 6 6 0.000670348 -0.000397850 -0.000911195 7 6 0.000021641 0.000076688 0.000077808 8 6 0.000186766 0.000088653 -0.000093213 9 6 -0.000110421 0.000046238 -0.000150860 10 1 -0.000063516 0.000171451 0.000021918 11 1 -0.000051760 0.000038402 0.000037407 12 1 0.000078911 0.000057913 -0.000068888 13 1 -0.000012703 0.000057674 0.000017211 14 6 -0.000055862 0.000022316 0.000098320 15 1 0.000132495 -0.000011246 0.000091618 16 1 -0.000083714 -0.000084965 -0.000112459 17 6 -0.000069775 0.000053659 0.000052214 18 1 0.000029254 0.000022764 -0.000001149 19 1 -0.000026592 0.000041027 -0.000011287 ------------------------------------------------------------------- Cartesian Forces: Max 0.002085448 RMS 0.000458551 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001949946 RMS 0.000231375 Search for a local minimum. Step number 64 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 62 63 64 DE= -9.95D-05 DEPred=-8.14D-05 R= 1.22D+00 TightC=F SS= 1.41D+00 RLast= 4.28D-01 DXNew= 1.2664D+00 1.2850D+00 Trust test= 1.22D+00 RLast= 4.28D-01 DXMaxT set to 1.27D+00 ITU= 1 1 0 -1 1 -1 1 1 -1 1 0 0 1 1 1 1 0 1 0 -1 ITU= 0 0 0 0 0 0 0 1 1 0 0 0 0 0 0 0 0 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 0 Eigenvalues --- 0.00023 0.00080 0.00092 0.00103 0.00189 Eigenvalues --- 0.00436 0.01062 0.01313 0.01362 0.01763 Eigenvalues --- 0.01967 0.02143 0.02158 0.02211 0.02515 Eigenvalues --- 0.02808 0.02839 0.02869 0.03043 0.07452 Eigenvalues --- 0.09789 0.11911 0.14650 0.14819 0.15871 Eigenvalues --- 0.15997 0.16011 0.16066 0.16819 0.17103 Eigenvalues --- 0.18415 0.21382 0.27156 0.30338 0.32627 Eigenvalues --- 0.34742 0.34831 0.34932 0.35057 0.35586 Eigenvalues --- 0.35963 0.36023 0.36089 0.36887 0.38809 Eigenvalues --- 0.50519 0.54437 0.56673 0.59181 0.69738 Eigenvalues --- 0.78382 En-DIIS/RFO-DIIS IScMMF= 0 using points: 64 63 62 61 60 RFO step: Lambda=-1.12678292D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.94116 0.05834 0.08247 0.15072 -0.23270 Iteration 1 RMS(Cart)= 0.04152687 RMS(Int)= 0.00203003 Iteration 2 RMS(Cart)= 0.00117631 RMS(Int)= 0.00138229 Iteration 3 RMS(Cart)= 0.00000150 RMS(Int)= 0.00138228 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00138228 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77588 -0.00195 -0.00091 -0.00128 -0.00053 2.77535 R2 2.77136 0.00009 -0.00067 0.00110 0.00043 2.77179 R3 6.24204 0.00024 -0.00707 0.01903 0.01309 6.25512 R4 6.11112 -0.00022 -0.04477 -0.01070 -0.05868 6.05244 R5 7.21637 -0.00001 -0.13163 -0.01342 -0.14556 7.07080 R6 7.43388 -0.00022 0.05052 0.02553 0.07479 7.50868 R7 6.63329 0.00001 -0.03220 -0.01097 -0.04084 6.59245 R8 2.56423 -0.00038 -0.00045 0.00046 0.00176 2.56599 R9 2.74030 0.00012 0.00115 -0.00064 0.00043 2.74073 R10 2.05322 0.00005 -0.00010 0.00018 0.00009 2.05331 R11 2.76051 0.00080 0.00145 0.00143 0.00328 2.76379 R12 2.05372 0.00007 0.00005 -0.00013 -0.00008 2.05364 R13 2.82934 -0.00037 -0.00079 -0.00125 -0.00195 2.82740 R14 2.55661 -0.00009 -0.00007 0.00006 -0.00001 2.55661 R15 2.76309 -0.00012 -0.00018 0.00043 0.00023 2.76332 R16 2.55586 -0.00008 -0.00011 -0.00005 -0.00017 2.55569 R17 2.55543 0.00036 0.00026 0.00114 0.00132 2.55675 R18 2.05445 0.00001 -0.00003 0.00006 0.00003 2.05447 R19 2.05249 -0.00004 -0.00005 -0.00006 -0.00011 2.05238 R20 2.05009 0.00004 0.00011 0.00013 0.00024 2.05033 R21 2.05234 -0.00006 0.00008 -0.00019 -0.00010 2.05223 R22 2.05233 -0.00001 0.00013 -0.00004 0.00008 2.05241 R23 2.05007 0.00002 0.00007 0.00004 0.00010 2.05017 A1 2.06538 -0.00039 -0.00200 -0.00110 -0.00110 2.06428 A2 1.64564 0.00042 -0.01553 -0.00521 -0.02292 1.62273 A3 1.54048 -0.00003 0.00536 -0.01029 -0.00064 1.53984 A4 1.94839 -0.00012 0.00610 -0.01231 -0.00721 1.94119 A5 2.19380 0.00002 0.03218 -0.00536 0.02543 2.21923 A6 0.69244 0.00004 0.01140 0.00062 0.01234 0.70478 A7 1.84680 0.00007 -0.02175 0.00758 -0.01168 1.83512 A8 1.55508 -0.00001 0.03734 0.00026 0.03719 1.59227 A9 2.20643 -0.00021 -0.02783 0.00419 -0.02665 2.17978 A10 1.44856 -0.00004 0.05468 0.00602 0.06001 1.50857 A11 2.10750 -0.00002 -0.00216 0.00099 -0.00202 2.10548 A12 2.10016 -0.00019 0.00071 -0.00090 0.00132 2.10148 A13 2.07552 0.00021 0.00145 -0.00010 0.00069 2.07621 A14 1.49071 -0.00014 0.02299 -0.00991 0.01027 1.50099 A15 1.88035 -0.00012 -0.06155 -0.00761 -0.07025 1.81009 A16 1.06792 0.00016 0.02203 -0.00921 0.01661 1.08453 A17 2.12930 -0.00008 0.00075 -0.00154 0.00008 2.12938 A18 2.10417 0.00009 -0.00010 0.00095 0.00010 2.10427 A19 2.04913 -0.00001 -0.00068 0.00060 -0.00025 2.04888 A20 1.88634 0.00023 -0.01672 0.01765 0.00404 1.89038 A21 1.75962 -0.00013 -0.00834 -0.01713 -0.02767 1.73195 A22 2.03953 0.00007 0.00101 -0.00038 -0.00034 2.03919 A23 2.08361 0.00002 -0.00058 0.00082 0.00136 2.08497 A24 2.15912 -0.00009 -0.00048 -0.00044 -0.00111 2.15801 A25 2.04096 0.00000 -0.00101 -0.00046 -0.00086 2.04009 A26 2.15735 -0.00023 0.00114 -0.00160 -0.00076 2.15659 A27 2.08430 0.00023 -0.00017 0.00204 0.00155 2.08585 A28 2.13338 0.00000 0.00036 -0.00051 0.00009 2.13348 A29 2.04606 -0.00012 -0.00052 0.00010 -0.00056 2.04551 A30 2.10291 0.00012 0.00015 0.00035 0.00036 2.10327 A31 2.10212 0.00002 0.00143 -0.00074 0.00090 2.10302 A32 2.07709 -0.00005 -0.00083 0.00016 -0.00077 2.07632 A33 2.10390 0.00004 -0.00059 0.00054 -0.00015 2.10375 A34 2.14152 -0.00002 0.00024 -0.00087 -0.00063 2.14089 A35 2.10759 -0.00003 -0.00011 0.00005 -0.00007 2.10752 A36 2.03397 0.00005 -0.00013 0.00081 0.00068 2.03465 A37 2.10650 0.00007 0.00001 0.00043 0.00044 2.10695 A38 2.14315 -0.00008 0.00010 -0.00109 -0.00100 2.14216 A39 2.03340 0.00000 -0.00012 0.00066 0.00054 2.03394 D1 1.28777 0.00029 0.05730 0.01978 0.07639 1.36416 D2 -0.80455 0.00006 0.04920 0.01871 0.06561 -0.73894 D3 -1.53924 0.00023 0.00591 0.00314 0.01124 -1.52799 D4 2.65163 0.00000 -0.00220 0.00207 0.00046 2.65209 D5 -1.90089 0.00016 0.06758 0.01682 0.08349 -1.81740 D6 -3.05339 0.00001 0.07980 0.00256 0.07915 -2.97425 D7 -0.76610 -0.00004 0.06564 0.00126 0.06375 -0.70236 D8 0.96451 0.00013 0.07078 0.01304 0.08625 1.05076 D9 -3.03138 0.00007 0.05662 0.01175 0.07085 -2.96053 D10 1.35520 0.00005 0.01981 -0.00974 0.01031 1.36551 D11 -2.64069 0.00000 0.00566 -0.01103 -0.00509 -2.64578 D12 2.16985 -0.00008 0.05471 0.01164 0.07084 2.24069 D13 0.01923 -0.00001 0.00474 -0.00238 0.00232 0.02155 D14 3.12312 -0.00005 0.00232 -0.00223 0.00003 3.12315 D15 -3.11910 0.00003 0.00297 0.00156 0.00426 -3.11484 D16 -0.01522 -0.00001 0.00055 0.00171 0.00197 -0.01324 D17 1.47377 -0.00008 -0.03558 0.00066 -0.03635 1.43742 D18 -1.68088 -0.00011 -0.03404 -0.00261 -0.03815 -1.71904 D19 1.37533 0.00005 -0.06201 -0.00631 -0.06574 1.30959 D20 -1.77932 0.00002 -0.06047 -0.00958 -0.06754 -1.84687 D21 0.04444 0.00006 -0.00563 0.00935 0.00341 0.04784 D22 -3.11022 0.00004 -0.00410 0.00607 0.00160 -3.10861 D23 -3.10037 0.00002 -0.00388 0.00546 0.00150 -3.09887 D24 0.02816 0.00000 -0.00234 0.00218 -0.00030 0.02786 D25 -2.08355 0.00010 0.00143 -0.02475 -0.02112 -2.10467 D26 1.01353 0.00015 -0.00017 -0.02498 -0.02322 0.99031 D27 -0.13329 -0.00007 -0.00035 -0.01100 -0.01103 -0.14432 D28 2.96379 -0.00002 -0.00195 -0.01124 -0.01313 2.95067 D29 3.04488 -0.00003 0.00200 -0.01115 -0.00882 3.03606 D30 -0.14123 0.00002 0.00040 -0.01138 -0.01092 -0.15215 D31 -0.86912 0.00000 -0.02783 0.00955 -0.01954 -0.88866 D32 2.30924 -0.00003 -0.02622 0.01004 -0.01725 2.29199 D33 0.18251 0.00008 -0.00336 0.01737 0.01382 0.19633 D34 -2.92232 0.00005 -0.00175 0.01786 0.01612 -2.90620 D35 -2.91246 0.00003 -0.00169 0.01758 0.01595 -2.89651 D36 0.26590 -0.00001 -0.00009 0.01806 0.01824 0.28414 D37 -2.06311 -0.00017 0.03197 -0.00834 0.02177 -2.04134 D38 1.06300 -0.00017 0.03111 -0.00910 0.02016 1.08316 D39 -3.05412 -0.00008 0.00329 0.00028 0.00465 -3.04947 D40 0.07199 -0.00008 0.00244 -0.00048 0.00304 0.07503 D41 0.03974 -0.00002 0.00162 0.00004 0.00243 0.04216 D42 -3.11734 -0.00002 0.00076 -0.00072 0.00082 -3.11652 D43 -0.13022 -0.00002 0.00262 -0.01132 -0.00900 -0.13922 D44 3.05499 -0.00005 0.00306 -0.00964 -0.00648 3.04851 D45 2.97622 0.00000 0.00111 -0.01186 -0.01125 2.96498 D46 -0.12176 -0.00003 0.00155 -0.01018 -0.00872 -0.13048 D47 -3.11451 0.00001 -0.00100 0.00272 0.00162 -3.11289 D48 0.04502 -0.00001 0.00004 0.00268 0.00262 0.04764 D49 0.06471 -0.00002 0.00066 0.00327 0.00403 0.06874 D50 -3.05894 -0.00004 0.00170 0.00323 0.00502 -3.05392 D51 0.01590 -0.00006 0.00184 -0.00204 0.00020 0.01610 D52 -3.11243 -0.00003 0.00028 0.00129 0.00203 -3.11040 D53 3.11249 -0.00004 0.00137 -0.00378 -0.00243 3.11006 D54 -0.01584 -0.00001 -0.00019 -0.00044 -0.00060 -0.01643 Item Value Threshold Converged? Maximum Force 0.001950 0.000450 NO RMS Force 0.000231 0.000300 YES Maximum Displacement 0.241182 0.001800 NO RMS Displacement 0.041892 0.001200 NO Predicted change in Energy=-4.338456D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.110433 0.463993 -0.867884 2 8 0 -2.456490 1.853638 -0.542208 3 8 0 -3.091149 -0.584745 -0.568292 4 6 0 -0.302522 -0.643814 1.673922 5 6 0 0.170317 0.593937 1.376958 6 6 0 1.345277 0.791945 0.528859 7 6 0 2.121718 -0.430914 0.154223 8 6 0 1.504299 -1.722900 0.450622 9 6 0 0.366380 -1.829888 1.174659 10 1 0 -1.192374 -0.760216 2.286491 11 1 0 -0.341544 1.482227 1.737433 12 1 0 2.021820 -2.612828 0.101113 13 1 0 -0.052742 -2.805480 1.402933 14 6 0 1.642520 2.034297 0.083280 15 1 0 2.450407 2.228445 -0.614443 16 1 0 1.060524 2.893268 0.403962 17 6 0 3.358237 -0.393213 -0.392238 18 1 0 3.869727 -1.309823 -0.671156 19 1 0 3.897519 0.533091 -0.560031 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.468651 0.000000 3 O 1.466768 2.519759 0.000000 4 C 3.310069 3.973421 3.578750 0.000000 5 C 3.202815 3.488575 3.976235 1.357862 0.000000 6 C 3.741708 4.089964 4.772934 2.467349 1.462537 7 C 4.444847 5.163737 5.264948 2.869102 2.520589 8 C 4.425748 5.428184 4.842699 2.434233 2.829371 9 C 3.945690 4.948191 4.067280 1.450332 2.440142 10 H 3.505939 4.053611 3.433064 1.086567 2.125536 11 H 3.309599 3.131725 4.141144 2.127347 1.086740 12 H 5.242261 6.357551 5.541091 3.428310 3.916528 13 H 4.481088 5.591865 4.248448 2.192858 3.406826 14 C 4.177945 4.150391 5.448995 3.672275 2.432205 15 H 4.896814 4.921721 6.214903 4.589674 3.440365 16 H 4.192128 3.787539 5.502567 3.997704 2.650682 17 C 5.555843 6.235533 6.454631 4.211053 3.777215 18 H 6.240788 7.074258 6.999294 4.832247 4.637317 19 H 6.016231 6.489807 7.077508 4.900612 4.200913 6 7 8 9 10 6 C 0.000000 7 C 1.496194 0.000000 8 C 2.521081 1.462288 0.000000 9 C 2.872161 2.465691 1.352973 0.000000 10 H 3.455163 3.954518 3.401355 2.193189 0.000000 11 H 2.186894 3.497759 3.916102 3.433362 2.460473 12 H 3.497593 2.184846 1.087179 2.122730 4.305705 13 H 3.957263 3.453421 2.122087 1.086071 2.502506 14 C 1.352897 2.512355 3.777640 4.213260 4.549732 15 H 2.142892 2.787665 4.200311 4.900421 5.533297 16 H 2.124204 3.498383 4.637684 4.835702 4.686940 17 C 2.510981 1.352412 2.432193 3.670206 5.293235 18 H 3.497186 2.123503 2.650333 3.993863 5.888515 19 H 2.786867 2.143113 3.440700 4.589310 5.973470 11 12 13 14 15 11 H 0.000000 12 H 5.003250 0.000000 13 H 4.310421 2.456758 0.000000 14 C 2.641497 4.662613 5.295170 0.000000 15 H 3.726010 4.912600 5.972936 1.084986 0.000000 16 H 2.394781 5.597580 5.891776 1.085996 1.846866 17 C 4.662741 2.637441 4.547136 3.010417 2.783276 18 H 5.597467 2.389347 4.682371 4.088124 3.812745 19 H 4.914149 3.721850 5.532075 2.784330 2.229646 16 17 18 19 16 H 0.000000 17 C 4.088322 0.000000 18 H 5.168507 1.086090 0.000000 19 H 3.814218 1.084906 1.846470 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 16 0 2.222904 -0.167984 -0.617129 2 8 0 2.752222 -1.316494 0.129654 3 8 0 2.937299 1.109724 -0.524869 4 6 0 -0.150213 1.139163 1.284512 5 6 0 -0.338774 -0.205388 1.304962 6 6 0 -1.302147 -0.866457 0.425239 7 6 0 -2.211004 0.018872 -0.367709 8 6 0 -1.891798 1.445745 -0.388323 9 6 0 -0.927514 1.981009 0.395377 10 1 0 0.590317 1.600545 1.932100 11 1 0 0.256175 -0.836982 1.959277 12 1 0 -2.494350 2.080487 -1.033297 13 1 0 -0.732897 3.049374 0.378864 14 6 0 -1.294901 -2.215612 0.324941 15 1 0 -1.927931 -2.754380 -0.372337 16 1 0 -0.630550 -2.814659 0.940706 17 6 0 -3.312764 -0.426680 -1.013177 18 1 0 -3.925948 0.252742 -1.597969 19 1 0 -3.642753 -1.459128 -0.966497 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5188087 0.6060821 0.5135526 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 648.7213763872 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= 5.17D-04 NBF= 185 NBsUse= 185 1.00D-06 EigRej= -1.00D+00 NBFU= 185 Initial guess from the checkpoint file: "H:\Trans_states_complab\tut_ex3_xyl_chel\extra_endo_reactants_B3LYPmin.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999864 0.015697 -0.000123 -0.005120 Ang= 1.89 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) = -858.198352534 A.U. after 14 cycles NFock= 14 Conv=0.53D-08 -V/T= 2.0068 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 16 -0.000082159 0.001503406 0.000070573 2 8 0.000262873 -0.001743055 -0.000234116 3 8 -0.000143814 0.000246338 0.000166597 4 6 0.000867503 0.000784404 -0.000300443 5 6 -0.000603771 -0.000727492 0.000402387 6 6 0.000041100 -0.000309361 -0.000221994 7 6 -0.000167636 -0.000233553 0.000198828 8 6 -0.000085539 0.000074894 0.000082446 9 6 0.000151821 0.000177495 -0.000291972 10 1 0.000023395 0.000254934 -0.000040416 11 1 -0.000046539 0.000084636 0.000021920 12 1 0.000003502 -0.000005108 -0.000016708 13 1 0.000018421 -0.000034385 -0.000018444 14 6 -0.000222183 -0.000000560 0.000220516 15 1 0.000083085 -0.000052242 0.000145045 16 1 -0.000096947 -0.000046802 -0.000158208 17 6 0.000017506 -0.000015422 -0.000006646 18 1 0.000019710 0.000035557 0.000000996 19 1 -0.000040329 0.000006318 -0.000020361 ------------------------------------------------------------------- Cartesian Forces: Max 0.001743055 RMS 0.000391448 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.001551934 RMS 0.000210444 Search for a local minimum. Step number 65 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 64 65 DE= -3.90D-05 DEPred=-4.34D-05 R= 8.99D-01 TightC=F SS= 1.41D+00 RLast= 3.27D-01 DXNew= 2.1298D+00 9.8035D-01 Trust test= 8.99D-01 RLast= 3.27D-01 DXMaxT set to 1.27D+00 ITU= 1 1 1 0 -1 1 -1 1 1 -1 1 0 0 1 1 1 1 0 1 0 ITU= -1 0 0 0 0 0 0 0 1 1 0 0 0 0 0 0 0 0 1 1 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 0 Eigenvalues --- 0.00030 0.00087 0.00100 0.00127 0.00173 Eigenvalues --- 0.00438 0.01046 0.01296 0.01359 0.01764 Eigenvalues --- 0.01969 0.02121 0.02160 0.02194 0.02498 Eigenvalues --- 0.02808 0.02840 0.02859 0.03044 0.07384 Eigenvalues --- 0.09811 0.11863 0.14230 0.14796 0.15864 Eigenvalues --- 0.15997 0.16012 0.16068 0.16817 0.17120 Eigenvalues --- 0.18259 0.21457 0.27161 0.30950 0.32787 Eigenvalues --- 0.34742 0.34841 0.34941 0.35040 0.35723 Eigenvalues --- 0.35963 0.36025 0.36087 0.37340 0.38995 Eigenvalues --- 0.49445 0.55991 0.57111 0.59939 0.68682 Eigenvalues --- 0.77963 En-DIIS/RFO-DIIS IScMMF= 0 using points: 65 64 63 62 61 RFO step: Lambda=-7.72965533D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.36767 -0.55276 -0.00112 0.20037 -0.01416 Iteration 1 RMS(Cart)= 0.02145619 RMS(Int)= 0.00041196 Iteration 2 RMS(Cart)= 0.00024586 RMS(Int)= 0.00030953 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00030953 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77535 -0.00155 -0.00083 -0.00010 -0.00072 2.77462 R2 2.77179 -0.00005 -0.00064 0.00090 0.00025 2.77204 R3 6.25512 0.00030 -0.00456 0.02186 0.01705 6.27218 R4 6.05244 -0.00005 -0.02040 0.00627 -0.01442 6.03802 R5 7.07080 -0.00018 -0.00545 0.01021 0.00550 7.07630 R6 7.50868 -0.00030 -0.01064 0.01247 0.00163 7.51031 R7 6.59245 0.00005 -0.03935 -0.01190 -0.05118 6.54128 R8 2.56599 -0.00105 -0.00183 -0.00038 -0.00257 2.56342 R9 2.74073 0.00004 -0.00025 0.00014 -0.00038 2.74035 R10 2.05331 -0.00007 0.00000 -0.00002 -0.00003 2.05329 R11 2.76379 -0.00004 -0.00022 -0.00011 -0.00099 2.76280 R12 2.05364 0.00010 0.00005 0.00008 0.00013 2.05377 R13 2.82740 -0.00006 0.00008 -0.00033 0.00004 2.82744 R14 2.55661 -0.00021 -0.00020 -0.00007 -0.00027 2.55634 R15 2.76332 -0.00037 0.00101 -0.00134 0.00002 2.76335 R16 2.55569 0.00001 -0.00009 0.00005 -0.00004 2.55565 R17 2.55675 -0.00038 0.00076 -0.00053 0.00032 2.55707 R18 2.05447 0.00001 0.00002 0.00007 0.00009 2.05456 R19 2.05238 0.00002 -0.00002 0.00005 0.00003 2.05241 R20 2.05033 -0.00004 0.00008 -0.00018 -0.00010 2.05023 R21 2.05223 -0.00003 -0.00004 -0.00014 -0.00018 2.05205 R22 2.05241 -0.00002 0.00003 -0.00010 -0.00006 2.05235 R23 2.05017 -0.00001 0.00002 -0.00013 -0.00012 2.05006 A1 2.06428 -0.00031 -0.00017 -0.00099 -0.00121 2.06307 A2 1.62273 0.00030 -0.01450 -0.01169 -0.02562 1.59711 A3 1.53984 0.00015 0.00281 0.00027 0.00350 1.54335 A4 1.94119 -0.00007 0.00092 -0.00301 -0.00210 1.93909 A5 2.21923 -0.00002 0.00711 0.00210 0.00863 2.22786 A6 0.70478 -0.00019 -0.00008 -0.00170 -0.00171 0.70307 A7 1.83512 0.00012 0.01363 0.00560 0.01932 1.85444 A8 1.59227 -0.00009 -0.00606 -0.00248 -0.00858 1.58368 A9 2.17978 -0.00006 0.01188 0.00302 0.01450 2.19429 A10 1.50857 -0.00012 0.00120 0.00355 0.00475 1.51332 A11 2.10548 0.00022 0.00191 -0.00076 0.00189 2.10737 A12 2.10148 -0.00029 -0.00188 -0.00072 -0.00287 2.09861 A13 2.07621 0.00007 -0.00004 0.00147 0.00098 2.07719 A14 1.50099 -0.00015 -0.01123 -0.00748 -0.01900 1.48199 A15 1.81009 -0.00003 -0.00084 -0.00389 -0.00520 1.80490 A16 1.08453 0.00008 -0.01148 -0.00635 -0.01802 1.06651 A17 2.12938 -0.00020 -0.00049 -0.00070 -0.00117 2.12820 A18 2.10427 0.00018 0.00086 -0.00050 0.00063 2.10491 A19 2.04888 0.00002 -0.00035 0.00126 0.00063 2.04951 A20 1.89038 0.00020 0.01062 0.00819 0.01918 1.90957 A21 1.73195 -0.00023 -0.00514 -0.00641 -0.01148 1.72047 A22 2.03919 0.00007 0.00002 0.00088 0.00065 2.03984 A23 2.08497 -0.00011 -0.00083 -0.00066 -0.00174 2.08323 A24 2.15801 0.00004 0.00084 -0.00021 0.00115 2.15917 A25 2.04009 0.00002 -0.00009 -0.00036 -0.00027 2.03983 A26 2.15659 -0.00011 -0.00020 0.00006 -0.00024 2.15635 A27 2.08585 0.00008 0.00027 0.00039 0.00057 2.08642 A28 2.13348 -0.00021 0.00007 -0.00059 -0.00050 2.13297 A29 2.04551 0.00010 -0.00047 0.00060 0.00013 2.04564 A30 2.10327 0.00011 0.00042 0.00004 0.00045 2.10372 A31 2.10302 0.00008 -0.00141 0.00116 -0.00087 2.10215 A32 2.07632 0.00000 0.00044 -0.00012 0.00064 2.07696 A33 2.10375 -0.00008 0.00097 -0.00107 0.00022 2.10397 A34 2.14089 -0.00009 0.00018 -0.00059 -0.00041 2.14048 A35 2.10752 0.00005 -0.00031 0.00035 0.00004 2.10756 A36 2.03465 0.00004 0.00013 0.00023 0.00036 2.03502 A37 2.10695 0.00006 0.00013 0.00027 0.00040 2.10735 A38 2.14216 -0.00006 -0.00019 -0.00036 -0.00055 2.14161 A39 2.03394 -0.00001 0.00006 0.00010 0.00016 2.03410 D1 1.36416 0.00008 0.01948 0.01996 0.03975 1.40391 D2 -0.73894 0.00002 0.02021 0.01820 0.03802 -0.70093 D3 -1.52799 0.00000 -0.00054 0.00277 0.00315 -1.52484 D4 2.65209 -0.00006 0.00019 0.00101 0.00141 2.65351 D5 -1.81740 0.00012 0.01768 0.01841 0.03660 -1.78080 D6 -2.97425 -0.00001 0.00583 0.00638 0.01217 -2.96208 D7 -0.70236 0.00000 0.01025 0.00652 0.01634 -0.68602 D8 1.05076 0.00015 0.01576 0.01830 0.03408 1.08484 D9 -2.96053 0.00016 0.02018 0.01844 0.03825 -2.92228 D10 1.36551 0.00004 -0.00787 -0.00315 -0.01072 1.35480 D11 -2.64578 0.00005 -0.00345 -0.00301 -0.00655 -2.65233 D12 2.24069 0.00010 0.01847 0.01525 0.03358 2.27427 D13 0.02155 -0.00006 0.00099 -0.00257 -0.00163 0.01992 D14 3.12315 -0.00001 0.00211 -0.00086 0.00117 3.12432 D15 -3.11484 -0.00007 -0.00074 -0.00019 -0.00077 -3.11562 D16 -0.01324 -0.00001 0.00039 0.00152 0.00203 -0.01122 D17 1.43742 0.00005 0.00020 0.00059 0.00067 1.43809 D18 -1.71904 0.00000 0.00097 -0.00125 -0.00034 -1.71937 D19 1.30959 0.00021 -0.00871 -0.00735 -0.01713 1.29246 D20 -1.84687 0.00016 -0.00793 -0.00919 -0.01813 -1.86500 D21 0.04784 0.00004 -0.00086 0.00393 0.00340 0.05124 D22 -3.10861 -0.00001 -0.00009 0.00209 0.00239 -3.10622 D23 -3.09887 0.00004 0.00086 0.00158 0.00254 -3.09634 D24 0.02786 -0.00001 0.00163 -0.00027 0.00153 0.02939 D25 -2.10467 0.00005 -0.01596 -0.01092 -0.02618 -2.13086 D26 0.99031 0.00007 -0.01483 -0.01058 -0.02465 0.96566 D27 -0.14432 0.00003 -0.00019 -0.00041 -0.00079 -0.14511 D28 2.95067 0.00005 0.00094 -0.00007 0.00074 2.95141 D29 3.03606 -0.00003 -0.00130 -0.00203 -0.00351 3.03255 D30 -0.15215 -0.00001 -0.00017 -0.00169 -0.00198 -0.15412 D31 -0.88866 -0.00008 0.00182 0.00005 0.00205 -0.88661 D32 2.29199 -0.00011 0.00251 -0.00244 0.00016 2.29215 D33 0.19633 0.00005 -0.00076 0.00209 0.00150 0.19783 D34 -2.90620 0.00002 -0.00007 -0.00040 -0.00039 -2.90659 D35 -2.89651 0.00004 -0.00191 0.00175 -0.00002 -2.89653 D36 0.28414 0.00001 -0.00122 -0.00075 -0.00191 0.28223 D37 -2.04134 -0.00014 -0.01075 -0.00865 -0.01943 -2.06076 D38 1.08316 -0.00016 -0.01057 -0.00975 -0.02033 1.06283 D39 -3.04947 -0.00007 -0.00100 -0.00379 -0.00480 -3.05426 D40 0.07503 -0.00009 -0.00081 -0.00488 -0.00570 0.06933 D41 0.04216 -0.00006 0.00019 -0.00339 -0.00318 0.03899 D42 -3.11652 -0.00008 0.00038 -0.00448 -0.00408 -3.12060 D43 -0.13922 -0.00005 0.00093 -0.00068 0.00035 -0.13887 D44 3.04851 -0.00001 0.00045 -0.00183 -0.00152 3.04699 D45 2.96498 -0.00003 0.00026 0.00170 0.00215 2.96712 D46 -0.13048 0.00001 -0.00022 0.00055 0.00028 -0.13021 D47 -3.11289 0.00001 -0.00032 0.00060 0.00033 -3.11255 D48 0.04764 -0.00002 -0.00033 -0.00004 -0.00032 0.04732 D49 0.06874 -0.00002 0.00040 -0.00195 -0.00159 0.06715 D50 -3.05392 -0.00004 0.00039 -0.00258 -0.00225 -3.05617 D51 0.01610 0.00003 -0.00013 -0.00220 -0.00265 0.01345 D52 -3.11040 0.00008 -0.00092 -0.00034 -0.00163 -3.11203 D53 3.11006 -0.00001 0.00034 -0.00100 -0.00072 3.10934 D54 -0.01643 0.00004 -0.00044 0.00086 0.00029 -0.01614 Item Value Threshold Converged? Maximum Force 0.001552 0.000450 NO RMS Force 0.000210 0.000300 YES Maximum Displacement 0.100548 0.001800 NO RMS Displacement 0.021475 0.001200 NO Predicted change in Energy=-1.046102D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.126420 0.481609 -0.862740 2 8 0 -2.420000 1.883189 -0.538408 3 8 0 -3.135973 -0.531537 -0.536944 4 6 0 -0.300910 -0.656540 1.664810 5 6 0 0.162583 0.582386 1.364254 6 6 0 1.339883 0.784214 0.521218 7 6 0 2.128484 -0.434287 0.157869 8 6 0 1.519294 -1.729484 0.457324 9 6 0 0.377319 -1.840843 1.174599 10 1 0 -1.192695 -0.774232 2.274289 11 1 0 -0.356629 1.468586 1.719526 12 1 0 2.045112 -2.617245 0.114610 13 1 0 -0.037025 -2.818087 1.404593 14 6 0 1.628705 2.027034 0.071857 15 1 0 2.440973 2.225221 -0.619534 16 1 0 1.034837 2.881599 0.382043 17 6 0 3.367199 -0.389093 -0.382969 18 1 0 3.888193 -1.302597 -0.654254 19 1 0 3.898563 0.541126 -0.553939 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.468267 0.000000 3 O 1.466903 2.518635 0.000000 4 C 3.319093 3.974284 3.591786 0.000000 5 C 3.195183 3.461495 3.966843 1.356502 0.000000 6 C 3.744618 4.057988 4.783742 2.464909 1.462012 7 C 4.470426 5.152106 5.311000 2.867441 2.520665 8 C 4.463488 5.436996 4.908681 2.433592 2.829828 9 C 3.976587 4.962640 4.121514 1.450129 2.440106 10 H 3.505700 4.059486 3.426114 1.086553 2.122582 11 H 3.282435 3.086691 4.100841 2.126561 1.086808 12 H 5.287701 6.373191 5.623018 3.428017 3.917035 13 H 4.516012 5.617457 4.312929 2.193087 3.406565 14 C 4.166866 4.096965 5.442341 3.669125 2.430393 15 H 4.894938 4.873667 6.221645 4.587014 3.438806 16 H 4.159685 3.712135 5.467145 3.993512 2.648007 17 C 5.582844 6.219252 6.506554 4.209507 3.777052 18 H 6.277135 7.067952 7.067333 4.831566 4.637640 19 H 6.033185 6.459536 7.115869 4.898247 4.199847 6 7 8 9 10 6 C 0.000000 7 C 1.496214 0.000000 8 C 2.520902 1.462300 0.000000 9 C 2.871299 2.465505 1.353141 0.000000 10 H 3.451951 3.952850 3.401287 2.193609 0.000000 11 H 2.186884 3.497926 3.916618 3.433358 2.457031 12 H 3.497514 2.184978 1.087224 2.123184 4.306310 13 H 3.956362 3.453440 2.122381 1.086087 2.503855 14 C 1.352755 2.513022 3.777828 4.212182 4.545118 15 H 2.142479 2.788366 4.201049 4.900046 5.529419 16 H 2.124016 3.498773 4.637073 4.833417 4.680555 17 C 2.510819 1.352392 2.432590 3.670555 5.291691 18 H 3.497199 2.123696 2.651325 3.995078 5.888205 19 H 2.786018 2.142728 3.440821 4.589202 5.970758 11 12 13 14 15 11 H 0.000000 12 H 5.003812 0.000000 13 H 4.310093 2.457577 0.000000 14 C 2.639740 4.663105 5.293962 0.000000 15 H 3.724282 4.913772 5.972648 1.084933 0.000000 16 H 2.391995 5.597272 5.889050 1.085898 1.846946 17 C 4.662441 2.638212 4.547981 3.011129 2.783612 18 H 5.597572 2.390899 4.684324 4.088884 3.813286 19 H 4.912788 3.722573 5.532541 2.784205 2.228238 16 17 18 19 16 H 0.000000 17 C 4.089325 0.000000 18 H 5.169434 1.086057 0.000000 19 H 3.815075 1.084844 1.846480 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 16 0 2.236237 -0.162895 -0.618052 2 8 0 2.730071 -1.322253 0.135492 3 8 0 2.970633 1.101837 -0.504384 4 6 0 -0.159667 1.165591 1.255754 5 6 0 -0.327033 -0.180124 1.289445 6 6 0 -1.291115 -0.861400 0.426955 7 6 0 -2.223653 0.003906 -0.360621 8 6 0 -1.925548 1.435037 -0.396952 9 6 0 -0.958092 1.989938 0.369275 10 1 0 0.581980 1.640904 1.891863 11 1 0 0.283647 -0.797412 1.943034 12 1 0 -2.544977 2.055648 -1.039763 13 1 0 -0.777703 3.060566 0.341023 14 6 0 -1.264176 -2.210996 0.338587 15 1 0 -1.900289 -2.765593 -0.343223 16 1 0 -0.579728 -2.793802 0.947720 17 6 0 -3.326144 -0.463748 -0.988934 18 1 0 -3.957442 0.201175 -1.571052 19 1 0 -3.638361 -1.501059 -0.930679 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5279814 0.6036153 0.5100248 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 648.4664038069 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= 5.16D-04 NBF= 185 NBsUse= 185 1.00D-06 EigRej= -1.00D+00 NBFU= 185 Initial guess from the checkpoint file: "H:\Trans_states_complab\tut_ex3_xyl_chel\extra_endo_reactants_B3LYPmin.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999983 0.005411 -0.000206 -0.002225 Ang= 0.67 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) = -858.198373086 A.U. after 13 cycles NFock= 13 Conv=0.53D-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 16 -0.000225834 0.001053361 0.000152829 2 8 0.000198394 -0.001233595 -0.000234425 3 8 0.000033537 0.000194674 0.000061144 4 6 -0.000269351 -0.000137781 0.000247098 5 6 -0.000097426 0.000024854 0.000188852 6 6 0.000224481 0.000059007 -0.000209977 7 6 -0.000165613 -0.000167640 0.000151333 8 6 -0.000239938 0.000064945 0.000097044 9 6 0.000495151 0.000196904 -0.000409890 10 1 -0.000001689 -0.000030894 -0.000007513 11 1 0.000011920 0.000005215 -0.000036862 12 1 -0.000008724 0.000013849 0.000014175 13 1 0.000024920 -0.000007995 0.000024066 14 6 0.000012868 -0.000046023 0.000012457 15 1 0.000046562 0.000016882 0.000024866 16 1 -0.000041466 -0.000004410 -0.000064788 17 6 -0.000035925 -0.000030135 0.000014374 18 1 0.000013679 0.000011805 -0.000002966 19 1 0.000024455 0.000016976 -0.000021817 ------------------------------------------------------------------- Cartesian Forces: Max 0.001233595 RMS 0.000256854 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001141726 RMS 0.000126862 Search for a local minimum. Step number 66 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 64 65 66 DE= -2.06D-05 DEPred=-1.05D-05 R= 1.96D+00 TightC=F SS= 1.41D+00 RLast= 1.32D-01 DXNew= 2.1298D+00 3.9578D-01 Trust test= 1.96D+00 RLast= 1.32D-01 DXMaxT set to 1.27D+00 ITU= 1 1 1 1 0 -1 1 -1 1 1 -1 1 0 0 1 1 1 1 0 1 ITU= 0 -1 0 0 0 0 0 0 0 1 1 0 0 0 0 0 0 0 0 1 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00025 0.00077 0.00100 0.00126 0.00186 Eigenvalues --- 0.00440 0.01051 0.01294 0.01370 0.01766 Eigenvalues --- 0.01967 0.02059 0.02154 0.02187 0.02469 Eigenvalues --- 0.02705 0.02811 0.02842 0.03043 0.07560 Eigenvalues --- 0.09813 0.11884 0.14000 0.14683 0.15853 Eigenvalues --- 0.15998 0.16012 0.16061 0.16634 0.17033 Eigenvalues --- 0.18568 0.20724 0.27116 0.30784 0.32795 Eigenvalues --- 0.34741 0.34841 0.34952 0.35065 0.35757 Eigenvalues --- 0.35963 0.36026 0.36091 0.37338 0.39032 Eigenvalues --- 0.48574 0.53637 0.56964 0.57981 0.60623 Eigenvalues --- 0.76942 En-DIIS/RFO-DIIS IScMMF= 0 using points: 66 65 64 63 62 RFO step: Lambda=-3.23769594D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.53551 -0.00114 -0.62011 0.11797 -0.03224 Iteration 1 RMS(Cart)= 0.03284604 RMS(Int)= 0.00095579 Iteration 2 RMS(Cart)= 0.00076475 RMS(Int)= 0.00039857 Iteration 3 RMS(Cart)= 0.00000035 RMS(Int)= 0.00039857 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77462 -0.00114 -0.00081 -0.00066 -0.00079 2.77384 R2 2.77204 -0.00014 0.00042 -0.00062 -0.00020 2.77184 R3 6.27218 0.00013 0.01578 0.00769 0.02414 6.29631 R4 6.03802 -0.00004 -0.03220 0.00729 -0.02565 6.01237 R5 7.07630 0.00003 -0.05988 0.00854 -0.05171 7.02459 R6 7.51031 -0.00012 0.03282 -0.00022 0.03164 7.54195 R7 6.54128 0.00001 -0.04343 -0.01408 -0.05660 6.48468 R8 2.56342 0.00006 -0.00046 0.00034 0.00044 2.56386 R9 2.74035 0.00007 -0.00008 0.00047 0.00035 2.74070 R10 2.05329 0.00000 0.00004 -0.00014 -0.00010 2.05319 R11 2.76280 0.00016 0.00109 0.00011 0.00135 2.76415 R12 2.05377 -0.00001 0.00003 -0.00006 -0.00003 2.05374 R13 2.82744 -0.00005 -0.00090 0.00010 -0.00075 2.82668 R14 2.55634 -0.00002 -0.00014 -0.00012 -0.00026 2.55608 R15 2.76335 -0.00017 0.00014 -0.00086 -0.00062 2.76272 R16 2.55565 0.00001 -0.00011 0.00002 -0.00009 2.55556 R17 2.55707 -0.00037 0.00077 -0.00137 -0.00054 2.55652 R18 2.05456 -0.00002 0.00006 -0.00005 0.00001 2.05457 R19 2.05241 0.00000 -0.00005 0.00016 0.00011 2.05252 R20 2.05023 0.00002 0.00006 -0.00002 0.00004 2.05027 R21 2.05205 0.00000 -0.00015 0.00005 -0.00010 2.05195 R22 2.05235 0.00000 0.00001 -0.00001 0.00000 2.05235 R23 2.05006 0.00003 -0.00002 0.00005 0.00003 2.05009 A1 2.06307 -0.00013 -0.00129 0.00079 -0.00027 2.06280 A2 1.59711 0.00018 -0.02289 -0.01405 -0.03703 1.56008 A3 1.54335 -0.00003 0.00079 0.00628 0.00866 1.55200 A4 1.93909 -0.00003 -0.00527 0.00337 -0.00193 1.93715 A5 2.22786 0.00000 0.01413 0.00834 0.02125 2.24912 A6 0.70307 0.00002 0.00438 -0.00092 0.00341 0.70648 A7 1.85444 0.00004 0.00507 0.00215 0.00782 1.86227 A8 1.58368 0.00000 0.01146 -0.00246 0.00890 1.59259 A9 2.19429 -0.00013 -0.00408 -0.00059 -0.00559 2.18870 A10 1.51332 0.00003 0.02775 0.00529 0.03291 1.54623 A11 2.10737 -0.00010 0.00017 -0.00077 -0.00076 2.10661 A12 2.09861 0.00000 -0.00087 0.00096 0.00034 2.09895 A13 2.07719 0.00010 0.00070 -0.00020 0.00041 2.07760 A14 1.48199 -0.00007 -0.00558 -0.00322 -0.00964 1.47235 A15 1.80490 -0.00002 -0.03271 -0.00660 -0.03957 1.76532 A16 1.06651 0.00010 -0.00192 -0.00147 -0.00234 1.06417 A17 2.12820 -0.00003 -0.00061 -0.00032 -0.00073 2.12747 A18 2.10491 0.00006 0.00051 0.00030 0.00056 2.10547 A19 2.04951 -0.00003 0.00010 -0.00006 0.00010 2.04961 A20 1.90957 0.00004 0.01253 0.00402 0.01728 1.92685 A21 1.72047 -0.00003 -0.01881 -0.00535 -0.02461 1.69586 A22 2.03984 -0.00006 -0.00001 -0.00031 -0.00064 2.03920 A23 2.08323 0.00005 -0.00014 0.00087 0.00088 2.08411 A24 2.15917 0.00001 0.00015 -0.00068 -0.00038 2.15879 A25 2.03983 0.00005 -0.00046 0.00015 -0.00019 2.03964 A26 2.15635 -0.00002 -0.00056 -0.00006 -0.00067 2.15568 A27 2.08642 -0.00003 0.00101 -0.00010 0.00085 2.08727 A28 2.13297 0.00004 -0.00023 -0.00056 -0.00070 2.13227 A29 2.04564 -0.00002 -0.00021 0.00062 0.00036 2.04600 A30 2.10372 -0.00003 0.00042 -0.00013 0.00025 2.10397 A31 2.10215 0.00010 -0.00016 0.00101 0.00081 2.10295 A32 2.07696 -0.00004 0.00005 -0.00039 -0.00032 2.07664 A33 2.10397 -0.00006 0.00009 -0.00064 -0.00053 2.10344 A34 2.14048 0.00000 -0.00052 -0.00025 -0.00077 2.13970 A35 2.10756 0.00001 -0.00004 0.00038 0.00034 2.10790 A36 2.03502 -0.00001 0.00054 -0.00015 0.00039 2.03541 A37 2.10735 0.00001 0.00043 0.00013 0.00056 2.10791 A38 2.14161 0.00001 -0.00080 0.00006 -0.00074 2.14087 A39 2.03410 -0.00002 0.00037 -0.00020 0.00017 2.03427 D1 1.40391 0.00022 0.05268 0.01886 0.07134 1.47525 D2 -0.70093 0.00010 0.04722 0.01952 0.06622 -0.63471 D3 -1.52484 0.00016 0.00648 0.00120 0.00828 -1.51657 D4 2.65351 0.00005 0.00103 0.00185 0.00316 2.65666 D5 -1.78080 0.00002 0.05382 0.01871 0.07207 -1.70874 D6 -2.96208 -0.00003 0.03838 0.01037 0.04813 -2.91395 D7 -0.68602 -0.00001 0.03388 0.00841 0.04156 -0.64445 D8 1.08484 -0.00003 0.05381 0.01799 0.07248 1.15732 D9 -2.92228 -0.00002 0.04931 0.01604 0.06591 -2.85637 D10 1.35480 -0.00010 -0.00176 -0.00279 -0.00468 1.35012 D11 -2.65233 -0.00009 -0.00626 -0.00475 -0.01125 -2.66357 D12 2.27427 0.00003 0.04703 0.02142 0.06968 2.34395 D13 0.01992 0.00000 0.00017 0.00163 0.00176 0.02168 D14 3.12432 -0.00003 0.00051 -0.00089 -0.00035 3.12397 D15 -3.11562 0.00002 0.00177 0.00223 0.00391 -3.11171 D16 -0.01122 -0.00002 0.00211 -0.00029 0.00179 -0.00943 D17 1.43809 -0.00005 -0.01493 0.00162 -0.01372 1.42437 D18 -1.71937 -0.00006 -0.01647 0.00049 -0.01636 -1.73574 D19 1.29246 -0.00001 -0.03585 -0.00728 -0.04269 1.24977 D20 -1.86500 -0.00002 -0.03739 -0.00841 -0.04534 -1.91034 D21 0.05124 0.00002 0.00381 0.00048 0.00422 0.05546 D22 -3.10622 0.00001 0.00227 -0.00066 0.00157 -3.10465 D23 -3.09634 0.00001 0.00223 -0.00010 0.00210 -3.09424 D24 0.02939 0.00000 0.00069 -0.00124 -0.00055 0.02884 D25 -2.13086 0.00012 -0.02350 -0.00659 -0.02964 -2.16049 D26 0.96566 0.00010 -0.02359 -0.00952 -0.03275 0.93291 D27 -0.14511 -0.00002 -0.00622 -0.00432 -0.01038 -0.15549 D28 2.95141 -0.00003 -0.00630 -0.00726 -0.01349 2.93792 D29 3.03255 0.00001 -0.00655 -0.00189 -0.00834 3.02421 D30 -0.15412 0.00000 -0.00664 -0.00482 -0.01145 -0.16557 D31 -0.88661 0.00004 -0.00639 0.00377 -0.00264 -0.88925 D32 2.29215 0.00001 -0.00630 0.00386 -0.00242 2.28973 D33 0.19783 0.00002 0.00824 0.00504 0.01313 0.21097 D34 -2.90659 0.00000 0.00832 0.00514 0.01336 -2.89323 D35 -2.89653 0.00004 0.00833 0.00808 0.01636 -2.88017 D36 0.28223 0.00001 0.00842 0.00817 0.01658 0.29881 D37 -2.06076 -0.00005 -0.00095 -0.00068 -0.00221 -2.06297 D38 1.06283 -0.00007 -0.00224 -0.00203 -0.00484 1.05799 D39 -3.05426 -0.00001 -0.00038 0.00279 0.00276 -3.05150 D40 0.06933 -0.00003 -0.00166 0.00145 0.00013 0.06946 D41 0.03899 -0.00002 -0.00047 -0.00034 -0.00058 0.03841 D42 -3.12060 -0.00004 -0.00175 -0.00169 -0.00321 -3.12381 D43 -0.13887 -0.00001 -0.00470 -0.00326 -0.00796 -0.14683 D44 3.04699 -0.00002 -0.00438 -0.00144 -0.00578 3.04120 D45 2.96712 0.00001 -0.00482 -0.00335 -0.00821 2.95891 D46 -0.13021 0.00001 -0.00449 -0.00153 -0.00603 -0.13624 D47 -3.11255 0.00001 0.00111 0.00100 0.00209 -3.11047 D48 0.04732 0.00000 0.00127 0.00143 0.00268 0.05000 D49 0.06715 -0.00002 0.00123 0.00109 0.00234 0.06948 D50 -3.05617 -0.00002 0.00139 0.00152 0.00293 -3.05324 D51 0.01345 -0.00002 -0.00134 0.00044 -0.00084 0.01262 D52 -3.11203 -0.00001 0.00022 0.00159 0.00185 -3.11018 D53 3.10934 -0.00002 -0.00169 -0.00142 -0.00308 3.10626 D54 -0.01614 -0.00001 -0.00013 -0.00027 -0.00040 -0.01654 Item Value Threshold Converged? Maximum Force 0.001142 0.000450 NO RMS Force 0.000127 0.000300 YES Maximum Displacement 0.175987 0.001800 NO RMS Displacement 0.033073 0.001200 NO Predicted change in Energy=-1.086504D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.115069 0.498908 -0.860945 2 8 0 -2.326872 1.922873 -0.574498 3 8 0 -3.177684 -0.445862 -0.500736 4 6 0 -0.296698 -0.678256 1.670681 5 6 0 0.155100 0.564528 1.367208 6 6 0 1.326436 0.774738 0.516706 7 6 0 2.128993 -0.436462 0.161234 8 6 0 1.530545 -1.736476 0.459872 9 6 0 0.390242 -1.856661 1.177840 10 1 0 -1.185908 -0.803373 2.282346 11 1 0 -0.369824 1.446925 1.723510 12 1 0 2.063962 -2.619988 0.117904 13 1 0 -0.015332 -2.837414 1.408810 14 6 0 1.595387 2.016056 0.051550 15 1 0 2.400710 2.216582 -0.647285 16 1 0 0.990608 2.865737 0.353786 17 6 0 3.370621 -0.379441 -0.371629 18 1 0 3.902500 -1.287591 -0.639748 19 1 0 3.893776 0.556198 -0.538405 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.467851 0.000000 3 O 1.466796 2.517981 0.000000 4 C 3.331865 3.991028 3.615127 0.000000 5 C 3.181610 3.431546 3.951904 1.356734 0.000000 6 C 3.717252 3.981908 4.776206 2.465241 1.462728 7 C 4.464509 5.095341 5.347814 2.867206 2.520439 8 C 4.475712 5.416679 4.975527 2.434072 2.830146 9 C 3.997741 4.973758 4.187847 1.450316 2.439941 10 H 3.526975 4.110446 3.441007 1.086500 2.122953 11 H 3.259452 3.055716 4.051418 2.127095 1.086794 12 H 5.305654 6.355818 5.708274 3.428433 3.917354 13 H 4.548816 5.651288 4.400722 2.193104 3.406462 14 C 4.111189 3.973001 5.398914 3.668909 2.431527 15 H 4.836147 4.737255 6.182925 4.585745 3.439510 16 H 4.089337 3.571606 5.391804 3.993902 2.649653 17 C 5.577072 6.148433 6.549915 4.208271 3.775475 18 H 6.281055 7.008310 7.131398 4.831421 4.636942 19 H 6.017768 6.369110 7.142204 4.895304 4.196323 6 7 8 9 10 6 C 0.000000 7 C 1.495816 0.000000 8 C 2.520136 1.461971 0.000000 9 C 2.870160 2.464490 1.352854 0.000000 10 H 3.452505 3.952507 3.401649 2.193992 0.000000 11 H 2.187581 3.497420 3.916915 3.433532 2.458075 12 H 3.496735 2.184924 1.087230 2.123081 4.306571 13 H 3.955228 3.452411 2.121859 1.086146 2.504124 14 C 1.352618 2.512293 3.775239 4.209376 4.545463 15 H 2.141927 2.786786 4.196385 4.895342 5.528715 16 H 2.124053 3.498216 4.634992 4.831206 4.681766 17 C 2.509972 1.352344 2.432862 3.669563 5.290110 18 H 3.496669 2.123986 2.652702 3.995425 5.887699 19 H 2.784287 2.142271 3.440605 4.587171 5.967265 11 12 13 14 15 11 H 0.000000 12 H 5.004105 0.000000 13 H 4.310483 2.457066 0.000000 14 C 2.642237 4.660137 5.290817 0.000000 15 H 3.726781 4.908291 5.967215 1.084954 0.000000 16 H 2.395819 5.594722 5.886503 1.085846 1.847142 17 C 4.660059 2.639517 4.547116 3.011469 2.784968 18 H 5.596009 2.393646 4.684863 4.088367 3.812435 19 H 4.907946 3.723858 5.530765 2.786005 2.235615 16 17 18 19 16 H 0.000000 17 C 4.089238 0.000000 18 H 5.168787 1.086057 0.000000 19 H 3.815542 1.084862 1.846593 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 16 0 2.232165 -0.153821 -0.616708 2 8 0 2.676602 -1.339320 0.126026 3 8 0 3.007446 1.083296 -0.475388 4 6 0 -0.180370 1.222047 1.223940 5 6 0 -0.315283 -0.126386 1.289177 6 6 0 -1.262533 -0.850228 0.441625 7 6 0 -2.222819 -0.025293 -0.355116 8 6 0 -1.957099 1.410424 -0.429074 9 6 0 -0.999661 2.005241 0.319071 10 1 0 0.551318 1.729853 1.846233 11 1 0 0.310493 -0.713944 1.955735 12 1 0 -2.593674 2.001069 -1.083276 13 1 0 -0.844450 3.078840 0.264240 14 6 0 -1.194443 -2.199301 0.371343 15 1 0 -1.815482 -2.781621 -0.301219 16 1 0 -0.489226 -2.752668 0.984137 17 6 0 -3.321499 -0.533043 -0.958379 18 1 0 -3.973805 0.102018 -1.550591 19 1 0 -3.609957 -1.574987 -0.868554 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5313101 0.6071470 0.5107093 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 649.0725808827 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= 5.20D-04 NBF= 185 NBsUse= 185 1.00D-06 EigRej= -1.00D+00 NBFU= 185 Initial guess from the checkpoint file: "H:\Trans_states_complab\tut_ex3_xyl_chel\extra_endo_reactants_B3LYPmin.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999933 0.010978 -0.000113 -0.003786 Ang= 1.33 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) = -858.198381765 A.U. after 13 cycles NFock= 13 Conv=0.47D-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 16 0.000010260 0.000740381 -0.000000930 2 8 -0.000001301 -0.000756932 -0.000135944 3 8 -0.000086278 0.000037163 0.000081952 4 6 -0.000078992 0.000034998 -0.000054045 5 6 0.000075605 -0.000024010 0.000012669 6 6 -0.000056620 -0.000068110 0.000120090 7 6 -0.000043480 -0.000056402 0.000004150 8 6 -0.000009594 0.000035196 -0.000002780 9 6 0.000082450 0.000065417 -0.000058473 10 1 0.000026018 -0.000032738 0.000056690 11 1 0.000023582 -0.000012268 -0.000039997 12 1 -0.000017768 0.000005818 0.000014784 13 1 0.000003130 0.000000289 0.000018754 14 6 0.000014597 -0.000007469 0.000035935 15 1 0.000039564 -0.000007625 -0.000015199 16 1 -0.000012831 0.000004363 -0.000011560 17 6 0.000012402 0.000025121 -0.000004327 18 1 0.000000525 -0.000015508 -0.000001397 19 1 0.000018731 0.000032315 -0.000020370 ------------------------------------------------------------------- Cartesian Forces: Max 0.000756932 RMS 0.000146901 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000701846 RMS 0.000073609 Search for a local minimum. Step number 67 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 65 66 67 DE= -8.68D-06 DEPred=-1.09D-05 R= 7.99D-01 TightC=F SS= 1.41D+00 RLast= 2.35D-01 DXNew= 2.1298D+00 7.0531D-01 Trust test= 7.99D-01 RLast= 2.35D-01 DXMaxT set to 1.27D+00 ITU= 1 1 1 1 1 0 -1 1 -1 1 1 -1 1 0 0 1 1 1 1 0 ITU= 1 0 -1 0 0 0 0 0 0 0 1 1 0 0 0 0 0 0 0 0 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00031 0.00082 0.00100 0.00132 0.00189 Eigenvalues --- 0.00448 0.01046 0.01285 0.01370 0.01768 Eigenvalues --- 0.01963 0.02038 0.02158 0.02179 0.02481 Eigenvalues --- 0.02725 0.02810 0.02843 0.03044 0.07550 Eigenvalues --- 0.09831 0.11904 0.13835 0.14661 0.15838 Eigenvalues --- 0.15998 0.16014 0.16060 0.16591 0.17029 Eigenvalues --- 0.18538 0.20698 0.27118 0.30862 0.32786 Eigenvalues --- 0.34741 0.34841 0.34953 0.35062 0.35764 Eigenvalues --- 0.35967 0.36026 0.36099 0.37328 0.39024 Eigenvalues --- 0.48073 0.53780 0.56944 0.57691 0.60456 Eigenvalues --- 0.77033 En-DIIS/RFO-DIIS IScMMF= 0 using points: 67 66 65 64 63 RFO step: Lambda=-1.07313388D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.66228 0.54878 -0.07115 -0.20247 0.06256 Iteration 1 RMS(Cart)= 0.00555398 RMS(Int)= 0.00006149 Iteration 2 RMS(Cart)= 0.00001307 RMS(Int)= 0.00005960 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005960 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77384 -0.00070 -0.00010 -0.00121 -0.00129 2.77255 R2 2.77184 0.00006 0.00014 0.00006 0.00020 2.77204 R3 6.29631 0.00008 -0.00363 0.01043 0.00674 6.30305 R4 6.01237 -0.00001 0.00120 0.01199 0.01319 6.02556 R5 7.02459 0.00002 0.00989 0.01106 0.02106 7.04564 R6 7.54195 -0.00009 -0.00705 0.01714 0.01002 7.55197 R7 6.48468 0.00007 0.00396 0.01876 0.02275 6.50743 R8 2.56386 -0.00003 -0.00066 0.00000 -0.00071 2.56315 R9 2.74070 -0.00002 -0.00022 0.00016 -0.00011 2.74059 R10 2.05319 0.00001 0.00004 0.00000 0.00004 2.05323 R11 2.76415 -0.00008 -0.00038 0.00013 -0.00035 2.76381 R12 2.05374 -0.00003 0.00003 -0.00006 -0.00002 2.05372 R13 2.82668 -0.00002 0.00011 -0.00015 0.00002 2.82670 R14 2.55608 0.00000 0.00002 0.00001 0.00003 2.55610 R15 2.76272 -0.00006 0.00032 -0.00041 -0.00003 2.76270 R16 2.55556 0.00004 0.00000 0.00009 0.00009 2.55565 R17 2.55652 -0.00005 0.00040 -0.00045 -0.00004 2.55648 R18 2.05457 -0.00002 0.00002 -0.00005 -0.00003 2.05454 R19 2.05252 0.00000 -0.00005 0.00006 0.00001 2.05253 R20 2.05027 0.00004 -0.00001 0.00006 0.00005 2.05031 R21 2.05195 0.00001 -0.00002 0.00000 -0.00002 2.05193 R22 2.05235 0.00001 0.00000 -0.00001 -0.00001 2.05234 R23 2.05009 0.00004 -0.00003 0.00008 0.00005 2.05014 A1 2.06280 -0.00010 -0.00034 -0.00031 -0.00067 2.06213 A2 1.56008 0.00013 0.00512 0.00137 0.00664 1.56672 A3 1.55200 0.00000 -0.00239 -0.00035 -0.00265 1.54935 A4 1.93715 -0.00001 -0.00063 -0.00158 -0.00220 1.93495 A5 2.24912 -0.00001 -0.00412 -0.00110 -0.00537 2.24375 A6 0.70648 -0.00002 -0.00083 -0.00120 -0.00204 0.70444 A7 1.86227 0.00005 0.00167 -0.00078 0.00088 1.86314 A8 1.59259 0.00001 -0.00315 -0.00014 -0.00330 1.58929 A9 2.18870 -0.00004 0.00415 -0.00263 0.00145 2.19014 A10 1.54623 0.00000 -0.00698 0.00129 -0.00568 1.54055 A11 2.10661 -0.00003 0.00070 -0.00056 0.00029 2.10690 A12 2.09895 0.00001 -0.00075 0.00019 -0.00064 2.09831 A13 2.07760 0.00001 0.00006 0.00037 0.00036 2.07796 A14 1.47235 -0.00006 -0.00088 0.00049 -0.00041 1.47193 A15 1.76532 0.00003 0.00842 -0.00178 0.00653 1.77185 A16 1.06417 0.00004 -0.00258 0.00253 -0.00011 1.06405 A17 2.12747 0.00000 -0.00003 -0.00008 -0.00013 2.12734 A18 2.10547 0.00003 0.00008 0.00031 0.00045 2.10592 A19 2.04961 -0.00003 -0.00002 -0.00022 -0.00027 2.04934 A20 1.92685 0.00005 -0.00056 -0.00095 -0.00147 1.92538 A21 1.69586 -0.00001 0.00361 0.00030 0.00393 1.69979 A22 2.03920 0.00002 0.00023 0.00048 0.00065 2.03985 A23 2.08411 0.00003 -0.00055 -0.00019 -0.00078 2.08333 A24 2.15879 -0.00005 0.00038 -0.00029 0.00018 2.15897 A25 2.03964 -0.00001 -0.00002 -0.00023 -0.00022 2.03941 A26 2.15568 -0.00004 0.00007 0.00026 0.00031 2.15600 A27 2.08727 0.00004 -0.00004 0.00001 -0.00005 2.08722 A28 2.13227 -0.00001 0.00015 0.00004 0.00019 2.13246 A29 2.04600 0.00002 -0.00019 0.00019 0.00000 2.04601 A30 2.10397 -0.00001 0.00008 -0.00023 -0.00016 2.10381 A31 2.10295 0.00003 -0.00055 0.00059 -0.00008 2.10287 A32 2.07664 -0.00002 0.00025 -0.00027 0.00004 2.07669 A33 2.10344 -0.00001 0.00031 -0.00033 0.00004 2.10348 A34 2.13970 -0.00002 0.00014 0.00000 0.00014 2.13985 A35 2.10790 0.00001 -0.00015 0.00012 -0.00003 2.10787 A36 2.03541 0.00001 0.00002 -0.00012 -0.00010 2.03530 A37 2.10791 -0.00001 -0.00006 -0.00013 -0.00019 2.10772 A38 2.14087 0.00001 0.00003 0.00030 0.00033 2.14119 A39 2.03427 0.00000 0.00004 -0.00016 -0.00013 2.03414 D1 1.47525 0.00008 -0.01080 0.00366 -0.00709 1.46815 D2 -0.63471 0.00005 -0.00993 0.00348 -0.00646 -0.64117 D3 -1.51657 0.00003 -0.00158 0.00024 -0.00124 -1.51781 D4 2.65666 0.00001 -0.00071 0.00006 -0.00061 2.65606 D5 -1.70874 0.00000 -0.01156 0.00314 -0.00834 -1.71707 D6 -2.91395 0.00002 -0.00994 0.00621 -0.00370 -2.91765 D7 -0.64445 -0.00002 -0.00741 0.00559 -0.00187 -0.64632 D8 1.15732 0.00005 -0.01212 0.00592 -0.00620 1.15112 D9 -2.85637 0.00001 -0.00959 0.00531 -0.00437 -2.86074 D10 1.35012 -0.00001 -0.00090 0.00133 0.00049 1.35061 D11 -2.66357 -0.00005 0.00162 0.00071 0.00232 -2.66125 D12 2.34395 -0.00003 -0.01188 0.00478 -0.00721 2.33675 D13 0.02168 0.00000 -0.00069 -0.00010 -0.00080 0.02088 D14 3.12397 0.00001 0.00051 0.00012 0.00062 3.12459 D15 -3.11171 -0.00004 -0.00112 -0.00021 -0.00131 -3.11302 D16 -0.00943 -0.00003 0.00008 0.00001 0.00012 -0.00931 D17 1.42437 -0.00002 0.00288 0.00036 0.00326 1.42763 D18 -1.73574 -0.00003 0.00342 -0.00032 0.00313 -1.73260 D19 1.24977 0.00004 0.00729 -0.00015 0.00687 1.25664 D20 -1.91034 0.00003 0.00783 -0.00083 0.00674 -1.90359 D21 0.05546 -0.00001 -0.00037 -0.00024 -0.00055 0.05491 D22 -3.10465 -0.00002 0.00017 -0.00093 -0.00068 -3.10533 D23 -3.09424 0.00003 0.00006 -0.00014 -0.00005 -3.09429 D24 0.02884 0.00002 0.00060 -0.00082 -0.00018 0.02866 D25 -2.16049 0.00007 0.00197 0.00268 0.00472 -2.15577 D26 0.93291 0.00007 0.00333 0.00250 0.00592 0.93883 D27 -0.15549 0.00001 0.00221 0.00090 0.00310 -0.15239 D28 2.93792 0.00001 0.00358 0.00073 0.00430 2.94221 D29 3.02421 0.00000 0.00105 0.00068 0.00170 3.02591 D30 -0.16557 0.00000 0.00241 0.00050 0.00290 -0.16267 D31 -0.88925 -0.00001 0.00076 -0.00185 -0.00103 -0.89028 D32 2.28973 -0.00001 0.00053 -0.00289 -0.00232 2.28741 D33 0.21097 -0.00001 -0.00273 -0.00138 -0.00409 0.20687 D34 -2.89323 -0.00001 -0.00297 -0.00242 -0.00538 -2.89861 D35 -2.88017 -0.00001 -0.00413 -0.00121 -0.00532 -2.88549 D36 0.29881 -0.00001 -0.00437 -0.00224 -0.00661 0.29221 D37 -2.06297 -0.00003 -0.00288 -0.00011 -0.00300 -2.06597 D38 1.05799 -0.00003 -0.00230 -0.00048 -0.00279 1.05519 D39 -3.05150 0.00000 -0.00169 -0.00111 -0.00279 -3.05429 D40 0.06946 0.00000 -0.00112 -0.00148 -0.00259 0.06687 D41 0.03841 0.00000 -0.00023 -0.00127 -0.00150 0.03691 D42 -3.12381 0.00000 0.00034 -0.00164 -0.00130 -3.12511 D43 -0.14683 0.00000 0.00187 0.00116 0.00305 -0.14377 D44 3.04120 0.00001 0.00096 0.00115 0.00208 3.04328 D45 2.95891 0.00000 0.00210 0.00216 0.00430 2.96321 D46 -0.13624 0.00001 0.00118 0.00214 0.00332 -0.13292 D47 -3.11047 0.00000 -0.00047 0.00003 -0.00042 -3.11089 D48 0.05000 -0.00001 -0.00071 -0.00038 -0.00108 0.04892 D49 0.06948 0.00000 -0.00071 -0.00102 -0.00174 0.06774 D50 -3.05324 -0.00001 -0.00095 -0.00144 -0.00240 -3.05563 D51 0.01262 0.00001 -0.00028 -0.00032 -0.00065 0.01197 D52 -3.11018 0.00002 -0.00082 0.00038 -0.00052 -3.11070 D53 3.10626 0.00000 0.00066 -0.00029 0.00036 3.10662 D54 -0.01654 0.00001 0.00012 0.00040 0.00049 -0.01604 Item Value Threshold Converged? Maximum Force 0.000702 0.000450 NO RMS Force 0.000074 0.000300 YES Maximum Displacement 0.035239 0.001800 NO RMS Displacement 0.005557 0.001200 NO Predicted change in Energy=-2.243409D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.122612 0.497814 -0.863495 2 8 0 -2.345519 1.919131 -0.575827 3 8 0 -3.177921 -0.455102 -0.502840 4 6 0 -0.296771 -0.675780 1.669109 5 6 0 0.156043 0.566287 1.365888 6 6 0 1.329261 0.775265 0.517995 7 6 0 2.130340 -0.436595 0.161392 8 6 0 1.531112 -1.735955 0.461236 9 6 0 0.389977 -1.854964 1.178039 10 1 0 -1.186804 -0.799464 2.279908 11 1 0 -0.368291 1.449392 1.721266 12 1 0 2.064134 -2.620106 0.120355 13 1 0 -0.016332 -2.835307 1.409479 14 6 0 1.601812 2.017403 0.057103 15 1 0 2.410236 2.218749 -0.637944 16 1 0 0.997067 2.867144 0.359200 17 6 0 3.370653 -0.380990 -0.374791 18 1 0 3.901146 -1.289909 -0.643033 19 1 0 3.893961 0.554005 -0.544839 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.467169 0.000000 3 O 1.466900 2.516983 0.000000 4 C 3.335431 3.996333 3.614842 0.000000 5 C 3.188590 3.443582 3.956096 1.356361 0.000000 6 C 3.728394 4.001111 4.782321 2.464666 1.462545 7 C 4.473378 5.111385 5.349689 2.867278 2.520800 8 C 4.482670 5.428022 4.974436 2.433944 2.830111 9 C 4.002065 4.980239 4.185076 1.450257 2.439768 10 H 3.526988 4.109574 3.439014 1.086523 2.122250 11 H 3.265599 3.067038 4.058050 2.127015 1.086781 12 H 5.312083 6.366662 5.705677 3.428252 3.917303 13 H 4.551102 5.654312 4.395224 2.193082 3.406238 14 C 4.126498 3.998960 5.410422 3.668299 2.430824 15 H 4.853783 4.765589 6.196389 4.585705 3.439094 16 H 4.103791 3.598039 5.404716 3.992768 2.648525 17 C 5.584540 6.164868 6.550245 4.208851 3.776376 18 H 6.287306 7.023054 7.129499 4.831735 4.637567 19 H 6.025268 6.387147 7.143639 4.896548 4.197983 6 7 8 9 10 6 C 0.000000 7 C 1.495827 0.000000 8 C 2.519958 1.461956 0.000000 9 C 2.869846 2.464589 1.352833 0.000000 10 H 3.451767 3.952623 3.401713 2.194183 0.000000 11 H 2.187234 3.497614 3.916866 3.433487 2.457518 12 H 3.496670 2.184900 1.087215 2.122955 4.306624 13 H 3.954946 3.452497 2.121868 1.086152 2.504459 14 C 1.352632 2.512434 3.775714 4.209544 4.544445 15 H 2.142043 2.787138 4.197707 4.896364 5.528307 16 H 2.124036 3.498304 4.635098 4.830875 4.680003 17 C 2.510233 1.352391 2.432855 3.669919 5.290838 18 H 3.496787 2.123911 2.652439 3.995485 5.888239 19 H 2.785006 2.142525 3.440809 4.587957 5.968690 11 12 13 14 15 11 H 0.000000 12 H 5.004040 0.000000 13 H 4.310421 2.456927 0.000000 14 C 2.640716 4.660926 5.291135 0.000000 15 H 3.725318 4.910125 5.968556 1.084979 0.000000 16 H 2.393626 5.595140 5.886256 1.085836 1.847095 17 C 4.660842 2.639280 4.547412 3.011249 2.783935 18 H 5.596585 2.393074 4.684837 4.088452 3.812286 19 H 4.909556 3.723672 5.531473 2.785285 2.231923 16 17 18 19 16 H 0.000000 17 C 4.089380 0.000000 18 H 5.169065 1.086053 0.000000 19 H 3.815743 1.084889 1.846541 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 16 0 2.237894 -0.154931 -0.616846 2 8 0 2.689919 -1.337330 0.124901 3 8 0 3.006245 1.086565 -0.474993 4 6 0 -0.180504 1.215677 1.226490 5 6 0 -0.318741 -0.132197 1.288465 6 6 0 -1.268992 -0.851188 0.440461 7 6 0 -2.225916 -0.022291 -0.356233 8 6 0 -1.957214 1.413099 -0.425301 9 6 0 -0.998168 2.003486 0.324254 10 1 0 0.552743 1.719539 1.850192 11 1 0 0.305349 -0.723315 1.953435 12 1 0 -2.592309 2.007228 -1.077759 13 1 0 -0.840524 3.076896 0.272630 14 6 0 -1.206979 -2.200615 0.371086 15 1 0 -1.831892 -2.780857 -0.299723 16 1 0 -0.503079 -2.756584 0.983020 17 6 0 -3.323406 -0.526261 -0.964914 18 1 0 -3.973077 0.112180 -1.556378 19 1 0 -3.613293 -1.568329 -0.880984 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5308600 0.6049517 0.5093413 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 648.6813266437 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= 5.18D-04 NBF= 185 NBsUse= 185 1.00D-06 EigRej= -1.00D+00 NBFU= 185 Initial guess from the checkpoint file: "H:\Trans_states_complab\tut_ex3_xyl_chel\extra_endo_reactants_B3LYPmin.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001180 0.000237 0.000312 Ang= -0.14 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) = -858.198383557 A.U. after 11 cycles NFock= 11 Conv=0.51D-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 16 -0.000126166 -0.000059804 -0.000017090 2 8 0.000030249 0.000005739 0.000002110 3 8 0.000080131 0.000045381 0.000006002 4 6 -0.000351713 -0.000137236 0.000105841 5 6 0.000187044 0.000112331 -0.000089492 6 6 0.000012979 0.000160462 0.000036095 7 6 -0.000033540 -0.000066925 -0.000010501 8 6 -0.000009296 0.000007707 0.000005109 9 6 0.000128977 0.000043578 -0.000037147 10 1 0.000024908 -0.000109892 0.000036114 11 1 -0.000009915 -0.000017811 -0.000022106 12 1 -0.000007305 0.000003426 0.000001581 13 1 0.000000623 0.000008468 0.000008050 14 6 0.000069219 -0.000021275 -0.000038146 15 1 -0.000006985 0.000010421 -0.000024808 16 1 0.000012687 0.000020895 0.000024176 17 6 -0.000017905 0.000002748 0.000013556 18 1 0.000001212 -0.000011071 -0.000004958 19 1 0.000014795 0.000002856 0.000005615 ------------------------------------------------------------------- Cartesian Forces: Max 0.000351713 RMS 0.000074493 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000225584 RMS 0.000036163 Search for a local minimum. Step number 68 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 65 66 67 68 DE= -1.79D-06 DEPred=-2.24D-06 R= 7.99D-01 TightC=F SS= 1.41D+00 RLast= 4.69D-02 DXNew= 2.1298D+00 1.4084D-01 Trust test= 7.99D-01 RLast= 4.69D-02 DXMaxT set to 1.27D+00 ITU= 1 1 1 1 1 1 0 -1 1 -1 1 1 -1 1 0 0 1 1 1 1 ITU= 0 1 0 -1 0 0 0 0 0 0 0 1 1 0 0 0 0 0 0 0 ITU= 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00031 0.00080 0.00107 0.00126 0.00186 Eigenvalues --- 0.00448 0.01027 0.01308 0.01375 0.01767 Eigenvalues --- 0.01962 0.02089 0.02170 0.02173 0.02500 Eigenvalues --- 0.02800 0.02842 0.02880 0.03052 0.07746 Eigenvalues --- 0.09858 0.11898 0.14127 0.14876 0.15831 Eigenvalues --- 0.15998 0.16009 0.16061 0.16628 0.17060 Eigenvalues --- 0.19366 0.21978 0.27167 0.30926 0.32869 Eigenvalues --- 0.34741 0.34839 0.34952 0.35037 0.35772 Eigenvalues --- 0.35963 0.36023 0.36095 0.37417 0.39137 Eigenvalues --- 0.52572 0.52870 0.56996 0.57504 0.60046 Eigenvalues --- 0.76951 En-DIIS/RFO-DIIS IScMMF= 0 using points: 68 67 66 65 64 RFO step: Lambda=-3.01048032D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.98898 0.16475 -0.21673 -0.03199 0.09498 Iteration 1 RMS(Cart)= 0.00322963 RMS(Int)= 0.00008795 Iteration 2 RMS(Cart)= 0.00000931 RMS(Int)= 0.00008740 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00008740 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77255 0.00000 -0.00001 0.00012 -0.00002 2.77253 R2 2.77204 -0.00009 -0.00009 -0.00001 -0.00010 2.77194 R3 6.30305 -0.00003 0.00132 0.00228 0.00347 6.30652 R4 6.02556 0.00001 0.00239 0.00381 0.00637 6.03194 R5 7.04564 0.00007 0.00530 0.00811 0.01352 7.05916 R6 7.55197 0.00001 -0.00245 0.00131 -0.00097 7.55100 R7 6.50743 -0.00001 -0.00185 -0.00083 -0.00288 6.50455 R8 2.56315 0.00023 0.00007 0.00005 -0.00001 2.56314 R9 2.74059 0.00001 0.00004 -0.00001 0.00003 2.74062 R10 2.05323 0.00001 -0.00002 0.00000 -0.00002 2.05321 R11 2.76381 0.00000 -0.00004 -0.00009 -0.00017 2.76364 R12 2.05372 -0.00002 0.00000 -0.00002 -0.00002 2.05370 R13 2.82670 0.00004 0.00007 0.00015 0.00022 2.82692 R14 2.55610 0.00004 -0.00002 0.00004 0.00001 2.55612 R15 2.76270 0.00000 -0.00012 0.00006 -0.00008 2.76262 R16 2.55565 -0.00001 0.00000 0.00003 0.00003 2.55568 R17 2.55648 -0.00002 -0.00023 0.00012 -0.00012 2.55636 R18 2.05454 -0.00001 -0.00001 -0.00001 -0.00002 2.05452 R19 2.05253 -0.00001 0.00003 0.00002 0.00004 2.05257 R20 2.05031 0.00001 -0.00001 0.00002 0.00001 2.05032 R21 2.05193 0.00002 0.00001 0.00001 0.00002 2.05195 R22 2.05234 0.00001 0.00000 0.00001 0.00001 2.05235 R23 2.05014 0.00001 0.00000 0.00001 0.00002 2.05016 A1 2.06213 0.00003 0.00015 0.00010 0.00018 2.06231 A2 1.56672 -0.00002 -0.00198 -0.00378 -0.00567 1.56105 A3 1.54935 -0.00006 0.00120 -0.00054 0.00036 1.54972 A4 1.93495 -0.00002 0.00054 -0.00164 -0.00106 1.93389 A5 2.24375 -0.00002 0.00037 -0.00032 0.00024 2.24399 A6 0.70444 0.00004 -0.00052 -0.00063 -0.00113 0.70331 A7 1.86314 -0.00001 0.00108 0.00120 0.00216 1.86530 A8 1.58929 0.00003 -0.00159 -0.00110 -0.00267 1.58662 A9 2.19014 -0.00002 0.00074 0.00016 0.00107 2.19122 A10 1.54055 0.00005 -0.00088 0.00128 0.00045 1.54100 A11 2.10690 -0.00010 -0.00005 -0.00030 -0.00029 2.10661 A12 2.09831 0.00010 0.00012 0.00046 0.00049 2.09880 A13 2.07796 0.00000 -0.00007 -0.00016 -0.00020 2.07775 A14 1.47193 0.00000 -0.00126 -0.00081 -0.00190 1.47003 A15 1.77185 0.00001 0.00084 -0.00058 0.00029 1.77215 A16 1.06405 0.00000 -0.00080 0.00007 -0.00097 1.06308 A17 2.12734 0.00006 -0.00004 0.00038 0.00028 2.12762 A18 2.10592 -0.00004 0.00003 -0.00024 -0.00014 2.10578 A19 2.04934 -0.00002 0.00000 -0.00012 -0.00013 2.04921 A20 1.92538 -0.00004 0.00108 -0.00043 0.00050 1.92588 A21 1.69979 0.00006 -0.00047 0.00178 0.00141 1.70119 A22 2.03985 -0.00005 -0.00011 0.00013 0.00007 2.03992 A23 2.08333 0.00007 0.00012 -0.00003 0.00006 2.08339 A24 2.15897 -0.00001 -0.00003 -0.00008 -0.00012 2.15884 A25 2.03941 0.00002 0.00007 -0.00007 -0.00002 2.03939 A26 2.15600 0.00001 -0.00002 0.00017 0.00016 2.15616 A27 2.08722 -0.00003 -0.00005 -0.00010 -0.00014 2.08708 A28 2.13246 0.00004 -0.00009 0.00019 0.00008 2.13255 A29 2.04601 -0.00001 0.00010 -0.00005 0.00007 2.04607 A30 2.10381 -0.00002 -0.00002 -0.00013 -0.00014 2.10367 A31 2.10287 0.00003 0.00009 0.00012 0.00021 2.10307 A32 2.07669 -0.00002 -0.00002 -0.00013 -0.00014 2.07655 A33 2.10348 -0.00001 -0.00008 0.00001 -0.00007 2.10341 A34 2.13985 0.00001 -0.00003 0.00009 0.00005 2.13990 A35 2.10787 0.00000 0.00006 0.00003 0.00008 2.10795 A36 2.03530 -0.00001 -0.00003 -0.00011 -0.00013 2.03517 A37 2.10772 -0.00001 0.00002 -0.00011 -0.00009 2.10763 A38 2.14119 0.00001 0.00001 0.00021 0.00022 2.14141 A39 2.03414 0.00000 -0.00003 -0.00010 -0.00013 2.03401 D1 1.46815 0.00006 0.00129 0.00639 0.00770 1.47586 D2 -0.64117 0.00005 0.00163 0.00671 0.00845 -0.63271 D3 -1.51781 0.00004 0.00002 -0.00011 -0.00022 -1.51803 D4 2.65606 0.00003 0.00036 0.00021 0.00053 2.65658 D5 -1.71707 -0.00001 0.00094 0.00615 0.00720 -1.70987 D6 -2.91765 -0.00001 -0.00084 0.00467 0.00400 -2.91365 D7 -0.64632 -0.00001 -0.00067 0.00543 0.00493 -0.64138 D8 1.15112 -0.00003 0.00087 0.00848 0.00922 1.16033 D9 -2.86074 -0.00002 0.00104 0.00924 0.01015 -2.85059 D10 1.35061 -0.00005 -0.00103 0.00005 -0.00096 1.34965 D11 -2.66125 -0.00005 -0.00086 0.00081 -0.00002 -2.66127 D12 2.33675 -0.00002 0.00195 0.00658 0.00820 2.34495 D13 0.02088 0.00001 0.00016 -0.00017 0.00001 0.02089 D14 3.12459 0.00000 -0.00014 0.00064 0.00050 3.12509 D15 -3.11302 0.00000 0.00026 -0.00091 -0.00062 -3.11364 D16 -0.00931 -0.00002 -0.00004 -0.00010 -0.00013 -0.00944 D17 1.42763 -0.00002 0.00127 0.00062 0.00198 1.42961 D18 -1.73260 -0.00001 0.00110 0.00084 0.00203 -1.73057 D19 1.25664 -0.00005 0.00068 -0.00193 -0.00140 1.25524 D20 -1.90359 -0.00004 0.00051 -0.00171 -0.00136 -1.90495 D21 0.05491 -0.00001 0.00012 -0.00077 -0.00062 0.05428 D22 -3.10533 0.00000 -0.00005 -0.00055 -0.00058 -3.10590 D23 -3.09429 0.00001 0.00002 -0.00003 0.00000 -3.09429 D24 0.02866 0.00002 -0.00015 0.00019 0.00005 0.02871 D25 -2.15577 0.00002 -0.00095 0.00091 -0.00012 -2.15589 D26 0.93883 0.00002 -0.00134 0.00125 -0.00014 0.93869 D27 -0.15239 0.00000 -0.00053 0.00188 0.00131 -0.15108 D28 2.94221 -0.00001 -0.00092 0.00223 0.00128 2.94350 D29 3.02591 0.00002 -0.00024 0.00110 0.00083 3.02675 D30 -0.16267 0.00001 -0.00063 0.00145 0.00081 -0.16186 D31 -0.89028 0.00003 0.00133 -0.00101 0.00035 -0.88993 D32 2.28741 0.00004 0.00128 -0.00100 0.00029 2.28771 D33 0.20687 -0.00001 0.00066 -0.00269 -0.00199 0.20488 D34 -2.89861 -0.00001 0.00061 -0.00268 -0.00205 -2.90066 D35 -2.88549 -0.00001 0.00106 -0.00305 -0.00197 -2.88746 D36 0.29221 0.00000 0.00101 -0.00304 -0.00203 0.29018 D37 -2.06597 0.00001 -0.00115 -0.00123 -0.00227 -2.06824 D38 1.05519 0.00002 -0.00135 -0.00097 -0.00220 1.05299 D39 -3.05429 0.00002 0.00032 -0.00071 -0.00046 -3.05475 D40 0.06687 0.00002 0.00012 -0.00044 -0.00039 0.06648 D41 0.03691 0.00001 -0.00010 -0.00033 -0.00048 0.03643 D42 -3.12511 0.00001 -0.00030 -0.00006 -0.00041 -3.12552 D43 -0.14377 0.00001 -0.00042 0.00189 0.00147 -0.14230 D44 3.04328 0.00000 -0.00020 0.00135 0.00113 3.04441 D45 2.96321 0.00000 -0.00038 0.00188 0.00153 2.96474 D46 -0.13292 -0.00001 -0.00015 0.00135 0.00119 -0.13173 D47 -3.11089 0.00000 0.00015 -0.00048 -0.00032 -3.11121 D48 0.04892 0.00001 0.00019 -0.00048 -0.00028 0.04864 D49 0.06774 0.00001 0.00010 -0.00047 -0.00038 0.06736 D50 -3.05563 0.00001 0.00014 -0.00047 -0.00034 -3.05597 D51 0.01197 -0.00001 0.00003 -0.00015 -0.00016 0.01181 D52 -3.11070 -0.00002 0.00020 -0.00037 -0.00021 -3.11090 D53 3.10662 0.00000 -0.00020 0.00041 0.00020 3.10682 D54 -0.01604 -0.00001 -0.00003 0.00018 0.00015 -0.01589 Item Value Threshold Converged? Maximum Force 0.000226 0.000450 YES RMS Force 0.000036 0.000300 YES Maximum Displacement 0.019060 0.001800 NO RMS Displacement 0.003230 0.001200 NO Predicted change in Energy=-6.148357D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.129435 0.495882 -0.864051 2 8 0 -2.342716 1.919219 -0.579134 3 8 0 -3.188007 -0.450183 -0.495228 4 6 0 -0.297284 -0.676506 1.666970 5 6 0 0.155386 0.565623 1.363808 6 6 0 1.329832 0.775136 0.517902 7 6 0 2.131591 -0.436530 0.161680 8 6 0 1.533079 -1.736043 0.462088 9 6 0 0.391227 -1.855378 1.177574 10 1 0 -1.187911 -0.800845 2.276751 11 1 0 -0.369867 1.448555 1.718219 12 1 0 2.067020 -2.620123 0.122493 13 1 0 -0.014547 -2.835908 1.409263 14 6 0 1.603131 2.017542 0.058158 15 1 0 2.412888 2.219392 -0.635197 16 1 0 0.997767 2.867128 0.359485 17 6 0 3.371823 -0.380688 -0.374704 18 1 0 3.902694 -1.289589 -0.642274 19 1 0 3.894822 0.554336 -0.545601 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.467159 0.000000 3 O 1.466849 2.517067 0.000000 4 C 3.337265 3.995819 3.616988 0.000000 5 C 3.191963 3.442058 3.958050 1.356356 0.000000 6 C 3.735547 4.000004 4.789438 2.464777 1.462456 7 C 4.480832 5.110556 5.360022 2.867563 2.520874 8 C 4.489336 5.428340 4.985834 2.434047 2.829983 9 C 4.006294 4.980768 4.193299 1.450274 2.439579 10 H 3.525991 4.109551 3.436163 1.086513 2.122533 11 H 3.266770 3.064554 4.055425 2.126918 1.086770 12 H 5.319116 6.367393 5.718875 3.428263 3.917165 13 H 4.554288 5.655558 4.403365 2.193028 3.406077 14 C 4.134968 3.998189 5.417648 3.668480 2.430793 15 H 4.863698 4.765398 6.206146 4.585982 3.439083 16 H 4.110869 3.596995 5.408863 3.992996 2.648622 17 C 5.592108 6.163386 6.561305 4.209310 3.776691 18 H 6.294733 7.021794 7.141727 4.832007 4.637725 19 H 6.032951 6.385211 7.153885 4.897366 4.198732 6 7 8 9 10 6 C 0.000000 7 C 1.495943 0.000000 8 C 2.520008 1.461915 0.000000 9 C 2.869799 2.464556 1.352770 0.000000 10 H 3.451999 3.952891 3.401674 2.194062 0.000000 11 H 2.187060 3.497664 3.916725 3.433298 2.457836 12 H 3.496795 2.184899 1.087205 2.122808 4.306411 13 H 3.954936 3.452447 2.121790 1.086174 2.504157 14 C 1.352638 2.512460 3.775906 4.209669 4.544819 15 H 2.142084 2.787124 4.198043 4.896631 5.528746 16 H 2.124099 3.498405 4.635328 4.831068 4.680505 17 C 2.510458 1.352406 2.432733 3.669909 5.291306 18 H 3.496958 2.123878 2.652171 3.995292 5.888450 19 H 2.785492 2.142673 3.440800 4.588162 5.969620 11 12 13 14 15 11 H 0.000000 12 H 5.003889 0.000000 13 H 4.310259 2.456677 0.000000 14 C 2.640505 4.661252 5.291347 0.000000 15 H 3.725115 4.910665 5.968946 1.084985 0.000000 16 H 2.393518 5.595480 5.886547 1.085845 1.847030 17 C 4.661191 2.639089 4.547324 3.011171 2.783492 18 H 5.596797 2.392674 4.684515 4.088486 3.812154 19 H 4.910406 3.723493 5.531584 2.785202 2.230822 16 17 18 19 16 H 0.000000 17 C 4.089435 0.000000 18 H 5.169180 1.086057 0.000000 19 H 3.815903 1.084898 1.846475 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 16 0 2.242655 -0.154125 -0.617828 2 8 0 2.685481 -1.341346 0.121744 3 8 0 3.015127 1.083657 -0.466745 4 6 0 -0.179991 1.216436 1.223282 5 6 0 -0.319087 -0.131298 1.286270 6 6 0 -1.271430 -0.850364 0.440834 7 6 0 -2.228549 -0.021516 -0.355897 8 6 0 -1.959597 1.413757 -0.425553 9 6 0 -0.999135 2.004022 0.322168 10 1 0 0.554351 1.720624 1.845413 11 1 0 0.305687 -0.722335 1.950650 12 1 0 -2.595444 2.008007 -1.077151 13 1 0 -0.841290 3.077395 0.269925 14 6 0 -1.211300 -2.199984 0.373445 15 1 0 -1.838229 -2.780508 -0.295243 16 1 0 -0.507019 -2.756000 0.984914 17 6 0 -3.326361 -0.525327 -0.964161 18 1 0 -3.976126 0.113292 -1.555338 19 1 0 -3.616571 -1.567316 -0.880249 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5319472 0.6037544 0.5083023 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 648.4721643008 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= 5.17D-04 NBF= 185 NBsUse= 185 1.00D-06 EigRej= -1.00D+00 NBFU= 185 Initial guess from the checkpoint file: "H:\Trans_states_complab\tut_ex3_xyl_chel\extra_endo_reactants_B3LYPmin.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000045 0.000136 0.000358 Ang= 0.04 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) = -858.198384512 A.U. after 10 cycles NFock= 10 Conv=0.81D-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 16 -0.000046614 -0.000008773 -0.000000125 2 8 0.000006442 -0.000008322 -0.000011684 3 8 0.000042135 0.000018980 0.000020246 4 6 -0.000267503 -0.000164374 0.000071686 5 6 0.000108765 0.000135803 -0.000026294 6 6 0.000061918 0.000110779 -0.000056308 7 6 -0.000019696 -0.000027876 0.000016323 8 6 -0.000000061 -0.000000742 -0.000018184 9 6 0.000062293 -0.000003191 -0.000002090 10 1 0.000012974 -0.000066670 0.000028958 11 1 -0.000014341 -0.000004939 -0.000025714 12 1 0.000004900 0.000005349 -0.000007158 13 1 0.000008401 0.000011766 0.000003851 14 6 0.000055390 -0.000000546 -0.000022588 15 1 -0.000013300 0.000005666 -0.000022203 16 1 0.000010594 0.000007436 0.000028826 17 6 -0.000011677 -0.000001529 0.000021295 18 1 -0.000002821 -0.000009429 -0.000006185 19 1 0.000002201 0.000000613 0.000007347 ------------------------------------------------------------------- Cartesian Forces: Max 0.000267503 RMS 0.000055787 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000219380 RMS 0.000030375 Search for a local minimum. Step number 69 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 65 66 67 68 69 DE= -9.55D-07 DEPred=-6.15D-07 R= 1.55D+00 Trust test= 1.55D+00 RLast= 2.89D-02 DXMaxT set to 1.27D+00 ITU= 0 1 1 1 1 1 1 0 -1 1 -1 1 1 -1 1 0 0 1 1 1 ITU= 1 0 1 0 -1 0 0 0 0 0 0 0 1 1 0 0 0 0 0 0 ITU= 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00029 0.00065 0.00105 0.00122 0.00175 Eigenvalues --- 0.00530 0.00962 0.01328 0.01391 0.01778 Eigenvalues --- 0.01932 0.02057 0.02114 0.02172 0.02438 Eigenvalues --- 0.02805 0.02842 0.02876 0.03051 0.07222 Eigenvalues --- 0.09874 0.11936 0.14230 0.14815 0.15836 Eigenvalues --- 0.15988 0.16001 0.16061 0.16535 0.17047 Eigenvalues --- 0.18587 0.21308 0.27147 0.30831 0.32897 Eigenvalues --- 0.34742 0.34847 0.34949 0.35006 0.35823 Eigenvalues --- 0.35964 0.36022 0.36093 0.37471 0.39136 Eigenvalues --- 0.50332 0.54013 0.55840 0.57815 0.60024 Eigenvalues --- 0.76435 En-DIIS/RFO-DIIS IScMMF= 0 using points: 69 68 67 66 65 RFO step: Lambda=-2.36424215D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.84716 -0.70278 -0.04409 -0.19803 0.09775 Iteration 1 RMS(Cart)= 0.00559285 RMS(Int)= 0.00002975 Iteration 2 RMS(Cart)= 0.00002736 RMS(Int)= 0.00001128 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001128 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77253 -0.00002 -0.00021 -0.00002 -0.00022 2.77231 R2 2.77194 -0.00004 -0.00010 -0.00005 -0.00015 2.77179 R3 6.30652 -0.00003 0.00466 -0.00259 0.00209 6.30860 R4 6.03194 -0.00001 0.00614 0.00111 0.00726 6.03919 R5 7.05916 0.00005 0.00877 0.00923 0.01797 7.07713 R6 7.55100 0.00003 0.00364 0.00122 0.00486 7.55586 R7 6.50455 -0.00001 0.00017 0.00288 0.00304 6.50759 R8 2.56314 0.00022 0.00018 0.00006 0.00025 2.56339 R9 2.74062 0.00003 0.00008 -0.00001 0.00008 2.74070 R10 2.05321 0.00001 -0.00002 0.00000 -0.00001 2.05320 R11 2.76364 0.00005 0.00004 -0.00015 -0.00009 2.76355 R12 2.05370 -0.00001 -0.00004 0.00000 -0.00004 2.05366 R13 2.82692 0.00001 0.00011 0.00006 0.00017 2.82709 R14 2.55612 0.00003 0.00001 0.00001 0.00002 2.55614 R15 2.76262 0.00001 -0.00013 0.00007 -0.00006 2.76255 R16 2.55568 -0.00002 0.00003 -0.00003 0.00000 2.55568 R17 2.55636 0.00002 -0.00019 0.00007 -0.00011 2.55625 R18 2.05452 0.00000 -0.00003 0.00001 -0.00002 2.05450 R19 2.05257 -0.00001 0.00005 -0.00003 0.00002 2.05259 R20 2.05032 0.00001 0.00003 0.00001 0.00004 2.05037 R21 2.05195 0.00001 0.00002 0.00003 0.00005 2.05200 R22 2.05235 0.00001 0.00001 0.00003 0.00004 2.05239 R23 2.05016 0.00000 0.00004 0.00001 0.00004 2.05020 A1 2.06231 0.00001 0.00015 -0.00019 -0.00005 2.06226 A2 1.56105 0.00000 -0.00505 -0.00060 -0.00566 1.55539 A3 1.54972 -0.00006 0.00045 -0.00242 -0.00197 1.54775 A4 1.93389 -0.00002 -0.00121 -0.00290 -0.00411 1.92978 A5 2.24399 -0.00001 0.00071 -0.00249 -0.00179 2.24220 A6 0.70331 0.00004 -0.00074 -0.00064 -0.00138 0.70193 A7 1.86530 0.00000 0.00085 0.00231 0.00317 1.86847 A8 1.58662 0.00002 -0.00100 -0.00316 -0.00416 1.58246 A9 2.19122 -0.00002 -0.00086 0.00153 0.00069 2.19190 A10 1.54100 0.00003 0.00240 -0.00148 0.00091 1.54191 A11 2.10661 -0.00006 -0.00046 0.00011 -0.00038 2.10623 A12 2.09880 0.00006 0.00064 0.00012 0.00077 2.09958 A13 2.07775 0.00001 -0.00017 -0.00022 -0.00039 2.07736 A14 1.47003 0.00000 -0.00078 -0.00250 -0.00327 1.46676 A15 1.77215 0.00001 -0.00227 0.00189 -0.00035 1.77180 A16 1.06308 0.00000 0.00069 -0.00186 -0.00117 1.06191 A17 2.12762 0.00003 0.00026 0.00005 0.00032 2.12794 A18 2.10578 -0.00002 -0.00006 0.00012 0.00005 2.10583 A19 2.04921 -0.00001 -0.00020 -0.00018 -0.00039 2.04882 A20 1.92588 -0.00003 0.00007 0.00190 0.00197 1.92786 A21 1.70119 0.00004 0.00041 0.00035 0.00075 1.70194 A22 2.03992 -0.00004 0.00002 -0.00023 -0.00022 2.03971 A23 2.08339 0.00003 0.00019 0.00003 0.00024 2.08363 A24 2.15884 0.00001 -0.00023 0.00020 -0.00004 2.15880 A25 2.03939 0.00003 -0.00004 0.00007 0.00003 2.03942 A26 2.15616 0.00000 0.00014 -0.00006 0.00008 2.15624 A27 2.08708 -0.00003 -0.00010 -0.00003 -0.00012 2.08696 A28 2.13255 0.00003 0.00008 -0.00007 0.00002 2.13256 A29 2.04607 -0.00003 0.00008 0.00000 0.00008 2.04615 A30 2.10367 -0.00001 -0.00016 0.00005 -0.00011 2.10356 A31 2.10307 0.00000 0.00033 -0.00016 0.00019 2.10326 A32 2.07655 0.00000 -0.00021 0.00008 -0.00013 2.07641 A33 2.10341 0.00000 -0.00013 0.00008 -0.00005 2.10336 A34 2.13990 0.00002 0.00003 -0.00001 0.00001 2.13991 A35 2.10795 -0.00001 0.00010 -0.00006 0.00004 2.10799 A36 2.03517 0.00000 -0.00013 0.00007 -0.00006 2.03511 A37 2.10763 -0.00001 -0.00008 -0.00006 -0.00015 2.10749 A38 2.14141 0.00000 0.00021 -0.00003 0.00018 2.14159 A39 2.03401 0.00000 -0.00013 0.00009 -0.00004 2.03397 D1 1.47586 0.00005 0.00877 0.00397 0.01277 1.48863 D2 -0.63271 0.00004 0.00915 0.00490 0.01406 -0.61865 D3 -1.51803 0.00003 0.00015 -0.00052 -0.00038 -1.51841 D4 2.65658 0.00002 0.00054 0.00040 0.00092 2.65750 D5 -1.70987 -0.00001 0.00855 0.00280 0.01134 -1.69853 D6 -2.91365 -0.00002 0.00649 0.00136 0.00786 -2.90578 D7 -0.64138 0.00000 0.00648 0.00273 0.00923 -0.63216 D8 1.16033 -0.00003 0.01085 0.00367 0.01450 1.17483 D9 -2.85059 -0.00001 0.01084 0.00503 0.01586 -2.83473 D10 1.34965 -0.00005 -0.00016 -0.00251 -0.00268 1.34697 D11 -2.66127 -0.00003 -0.00017 -0.00115 -0.00132 -2.66259 D12 2.34495 -0.00002 0.00961 0.00395 0.01360 2.35854 D13 0.02089 0.00001 0.00023 0.00019 0.00041 0.02130 D14 3.12509 -0.00001 0.00036 -0.00044 -0.00007 3.12501 D15 -3.11364 0.00000 -0.00025 -0.00021 -0.00046 -3.11410 D16 -0.00944 -0.00002 -0.00011 -0.00083 -0.00095 -0.01039 D17 1.42961 -0.00002 0.00071 0.00300 0.00370 1.43331 D18 -1.73057 -0.00002 0.00056 0.00302 0.00357 -1.72701 D19 1.25524 -0.00004 -0.00280 0.00161 -0.00114 1.25410 D20 -1.90495 -0.00003 -0.00295 0.00163 -0.00127 -1.90622 D21 0.05428 -0.00001 -0.00052 0.00011 -0.00042 0.05387 D22 -3.10590 0.00000 -0.00066 0.00013 -0.00055 -3.10645 D23 -3.09429 0.00000 -0.00004 0.00050 0.00045 -3.09384 D24 0.02871 0.00001 -0.00019 0.00052 0.00032 0.02903 D25 -2.15589 0.00002 0.00017 -0.00152 -0.00135 -2.15724 D26 0.93869 0.00002 -0.00014 -0.00158 -0.00171 0.93697 D27 -0.15108 -0.00001 0.00059 -0.00094 -0.00034 -0.15142 D28 2.94350 -0.00001 0.00028 -0.00099 -0.00071 2.94279 D29 3.02675 0.00001 0.00046 -0.00034 0.00012 3.02687 D30 -0.16186 0.00001 0.00015 -0.00039 -0.00024 -0.16211 D31 -0.88993 0.00004 -0.00032 0.00379 0.00346 -0.88647 D32 2.28771 0.00004 -0.00034 0.00436 0.00400 2.29171 D33 0.20488 0.00000 -0.00111 0.00139 0.00028 0.20517 D34 -2.90066 0.00000 -0.00114 0.00196 0.00082 -2.89984 D35 -2.88746 0.00000 -0.00080 0.00146 0.00066 -2.88681 D36 0.29018 0.00000 -0.00083 0.00202 0.00120 0.29137 D37 -2.06824 0.00001 -0.00068 -0.00209 -0.00277 -2.07101 D38 1.05299 0.00002 -0.00077 -0.00205 -0.00282 1.05017 D39 -3.05475 0.00002 -0.00005 0.00090 0.00085 -3.05390 D40 0.06648 0.00002 -0.00013 0.00093 0.00080 0.06728 D41 0.03643 0.00001 -0.00037 0.00083 0.00046 0.03689 D42 -3.12552 0.00002 -0.00045 0.00086 0.00040 -3.12511 D43 -0.14230 0.00000 0.00085 -0.00119 -0.00035 -0.14265 D44 3.04441 -0.00001 0.00083 -0.00073 0.00010 3.04451 D45 2.96474 0.00000 0.00089 -0.00174 -0.00086 2.96388 D46 -0.13173 -0.00001 0.00086 -0.00128 -0.00042 -0.13215 D47 -3.11121 0.00001 -0.00015 0.00021 0.00005 -3.11116 D48 0.04864 0.00001 -0.00009 0.00034 0.00025 0.04889 D49 0.06736 0.00001 -0.00018 0.00078 0.00060 0.06797 D50 -3.05597 0.00001 -0.00012 0.00092 0.00080 -3.05517 D51 0.01181 -0.00001 -0.00005 0.00043 0.00038 0.01219 D52 -3.11090 -0.00001 0.00010 0.00041 0.00052 -3.11038 D53 3.10682 0.00000 -0.00002 -0.00005 -0.00007 3.10675 D54 -0.01589 -0.00001 0.00013 -0.00007 0.00007 -0.01583 Item Value Threshold Converged? Maximum Force 0.000219 0.000450 YES RMS Force 0.000030 0.000300 YES Maximum Displacement 0.034061 0.001800 NO RMS Displacement 0.005592 0.001200 NO Predicted change in Energy=-7.962703D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.139865 0.494132 -0.862250 2 8 0 -2.340558 1.920927 -0.586217 3 8 0 -3.201855 -0.441460 -0.477204 4 6 0 -0.297814 -0.678073 1.663120 5 6 0 0.154988 0.564352 1.360784 6 6 0 1.330669 0.774789 0.516907 7 6 0 2.133836 -0.436496 0.162200 8 6 0 1.535496 -1.736334 0.461373 9 6 0 0.392577 -1.856390 1.174916 10 1 0 -1.189078 -0.803595 2.271716 11 1 0 -0.371350 1.447097 1.713993 12 1 0 2.070590 -2.620136 0.122907 13 1 0 -0.012774 -2.837217 1.406131 14 6 0 1.603789 2.017232 0.057121 15 1 0 2.414158 2.219348 -0.635479 16 1 0 0.997660 2.866619 0.357563 17 6 0 3.375331 -0.380065 -0.371192 18 1 0 3.907029 -1.288808 -0.637751 19 1 0 3.898666 0.555098 -0.540435 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.467044 0.000000 3 O 1.466770 2.516861 0.000000 4 C 3.338370 3.998390 3.615304 0.000000 5 C 3.195804 3.443669 3.957051 1.356487 0.000000 6 C 3.745057 4.001052 4.797008 2.465070 1.462408 7 C 4.492226 5.112512 5.373869 2.867760 2.520742 8 C 4.498359 5.431096 5.000012 2.434161 2.829823 9 C 4.011017 4.983948 4.201365 1.450315 2.439465 10 H 3.522759 4.112993 3.426219 1.086506 2.123108 11 H 3.266928 3.064843 4.047191 2.127050 1.086750 12 H 5.328896 6.370427 5.736326 3.428295 3.916993 13 H 4.557187 5.659326 4.410991 2.192988 3.406006 14 C 4.144879 3.997628 5.424471 3.668787 2.430930 15 H 4.875133 4.764326 6.216474 4.586218 3.439175 16 H 4.118337 3.595657 5.410743 3.993441 2.648958 17 C 5.605600 6.165403 6.578327 4.209422 3.776543 18 H 6.308265 7.024059 7.161006 4.831947 4.637473 19 H 6.047408 6.387136 7.170392 4.897633 4.198791 6 7 8 9 10 6 C 0.000000 7 C 1.496030 0.000000 8 C 2.520075 1.461881 0.000000 9 C 2.869860 2.464484 1.352709 0.000000 10 H 3.452502 3.953047 3.401565 2.193850 0.000000 11 H 2.186751 3.497419 3.916548 3.433251 2.458729 12 H 3.496890 2.184910 1.087194 2.122678 4.306116 13 H 3.955015 3.452357 2.121710 1.086182 2.503707 14 C 1.352651 2.512523 3.775890 4.209685 4.545503 15 H 2.142123 2.787181 4.197922 4.896525 5.529310 16 H 2.124156 3.498518 4.635431 4.831253 4.681482 17 C 2.510588 1.352405 2.432616 3.669715 5.291330 18 H 3.497042 2.123810 2.651890 3.994908 5.888186 19 H 2.785830 2.142796 3.440763 4.588068 5.969872 11 12 13 14 15 11 H 0.000000 12 H 5.003700 0.000000 13 H 4.310302 2.456460 0.000000 14 C 2.640351 4.661268 5.291388 0.000000 15 H 3.724975 4.910580 5.968838 1.085008 0.000000 16 H 2.393561 5.595599 5.886783 1.085871 1.847040 17 C 4.660916 2.639015 4.547058 3.011453 2.783999 18 H 5.596463 2.392393 4.684003 4.088725 3.812589 19 H 4.910310 3.723438 5.531391 2.785924 2.232158 16 17 18 19 16 H 0.000000 17 C 4.089666 0.000000 18 H 5.169396 1.086080 0.000000 19 H 3.816460 1.084920 1.846491 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 16 0 2.249375 -0.152563 -0.618553 2 8 0 2.681974 -1.347826 0.113856 3 8 0 3.025665 1.080618 -0.451058 4 6 0 -0.179063 1.218397 1.216623 5 6 0 -0.319344 -0.129204 1.282577 6 6 0 -1.274386 -0.849340 0.441188 7 6 0 -2.233154 -0.021176 -0.354434 8 6 0 -1.963186 1.413690 -0.427732 9 6 0 -1.000353 2.004673 0.316253 10 1 0 0.556832 1.723835 1.835885 11 1 0 0.306809 -0.719663 1.946141 12 1 0 -2.600435 2.007267 -1.078556 13 1 0 -0.842118 3.077882 0.261705 14 6 0 -1.215177 -2.199107 0.375710 15 1 0 -1.843850 -2.780300 -0.290794 16 1 0 -0.509901 -2.754658 0.986500 17 6 0 -3.333526 -0.525015 -0.958030 18 1 0 -3.984291 0.113186 -1.548601 19 1 0 -3.625030 -1.566388 -0.870744 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5348290 0.6021040 0.5066519 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 648.2034204160 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= 5.18D-04 NBF= 185 NBsUse= 185 1.00D-06 EigRej= -1.00D+00 NBFU= 185 Initial guess from the checkpoint file: "H:\Trans_states_complab\tut_ex3_xyl_chel\extra_endo_reactants_B3LYPmin.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000193 0.000070 0.000356 Ang= 0.05 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) = -858.198385457 A.U. after 11 cycles NFock= 11 Conv=0.98D-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 16 0.000029742 -0.000052496 -0.000004624 2 8 0.000008127 0.000106665 0.000004075 3 8 -0.000013431 -0.000056921 0.000027069 4 6 -0.000091451 -0.000109760 0.000032965 5 6 -0.000020668 0.000106396 0.000020529 6 6 0.000082168 -0.000015042 -0.000119560 7 6 -0.000018554 0.000027824 0.000026704 8 6 0.000026168 -0.000005960 -0.000032698 9 6 -0.000015889 -0.000014293 0.000028902 10 1 -0.000006529 0.000009869 0.000001884 11 1 -0.000033483 0.000002083 0.000011655 12 1 0.000017380 0.000004401 -0.000016284 13 1 0.000007410 0.000007633 -0.000004002 14 6 0.000050719 0.000006948 -0.000001301 15 1 -0.000010842 -0.000009066 -0.000000052 16 1 0.000005729 -0.000012287 0.000013445 17 6 0.000008320 -0.000000095 0.000008553 18 1 -0.000001019 0.000004368 -0.000001520 19 1 -0.000023899 -0.000000268 0.000004259 ------------------------------------------------------------------- Cartesian Forces: Max 0.000119560 RMS 0.000038659 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000098750 RMS 0.000023116 Search for a local minimum. Step number 70 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 65 66 67 68 69 70 DE= -9.45D-07 DEPred=-7.96D-07 R= 1.19D+00 Trust test= 1.19D+00 RLast= 4.36D-02 DXMaxT set to 1.27D+00 ITU= 0 0 1 1 1 1 1 1 0 -1 1 -1 1 1 -1 1 0 0 1 1 ITU= 1 1 0 1 0 -1 0 0 0 0 0 0 0 1 1 0 0 0 0 0 ITU= 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00024 0.00066 0.00098 0.00127 0.00171 Eigenvalues --- 0.00545 0.00905 0.01314 0.01389 0.01781 Eigenvalues --- 0.01912 0.02045 0.02117 0.02171 0.02443 Eigenvalues --- 0.02759 0.02811 0.02842 0.03056 0.07442 Eigenvalues --- 0.09911 0.11955 0.14290 0.14909 0.15816 Eigenvalues --- 0.15999 0.16005 0.16073 0.16932 0.17284 Eigenvalues --- 0.18193 0.21571 0.27168 0.30852 0.32920 Eigenvalues --- 0.34742 0.34849 0.34963 0.35117 0.35897 Eigenvalues --- 0.35990 0.36039 0.36294 0.37630 0.39220 Eigenvalues --- 0.49347 0.55352 0.56057 0.59132 0.59611 Eigenvalues --- 0.77432 En-DIIS/RFO-DIIS IScMMF= 0 using points: 70 69 68 67 66 RFO step: Lambda=-1.18515004D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.21188 0.03455 -0.28550 0.02623 0.01283 Iteration 1 RMS(Cart)= 0.00316078 RMS(Int)= 0.00001150 Iteration 2 RMS(Cart)= 0.00001067 RMS(Int)= 0.00000490 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000490 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77231 0.00009 0.00001 0.00001 0.00003 2.77234 R2 2.77179 0.00005 -0.00006 0.00008 0.00002 2.77182 R3 6.30860 -0.00004 0.00072 -0.00487 -0.00413 6.30447 R4 6.03919 -0.00002 0.00292 -0.00116 0.00177 6.04096 R5 7.07713 0.00003 0.00698 0.00094 0.00792 7.08505 R6 7.55586 0.00003 -0.00001 -0.00091 -0.00092 7.55494 R7 6.50759 -0.00002 -0.00023 0.00055 0.00032 6.50791 R8 2.56339 0.00010 0.00007 0.00017 0.00025 2.56364 R9 2.74070 0.00003 0.00002 0.00006 0.00008 2.74078 R10 2.05320 0.00001 -0.00001 -0.00002 -0.00003 2.05317 R11 2.76355 0.00009 -0.00006 0.00018 0.00012 2.76367 R12 2.05366 0.00002 -0.00001 0.00004 0.00003 2.05369 R13 2.82709 -0.00006 0.00010 -0.00011 -0.00001 2.82708 R14 2.55614 -0.00001 0.00001 -0.00001 0.00000 2.55614 R15 2.76255 0.00000 -0.00002 -0.00004 -0.00006 2.76249 R16 2.55568 -0.00002 0.00000 0.00000 0.00000 2.55568 R17 2.55625 0.00007 -0.00005 0.00002 -0.00002 2.55623 R18 2.05450 0.00001 -0.00001 0.00001 0.00000 2.05450 R19 2.05259 -0.00001 0.00001 -0.00002 0.00000 2.05258 R20 2.05037 -0.00001 0.00001 -0.00001 0.00000 2.05036 R21 2.05200 -0.00001 0.00002 -0.00002 0.00000 2.05200 R22 2.05239 0.00000 0.00001 -0.00001 0.00000 2.05240 R23 2.05020 -0.00001 0.00001 -0.00001 0.00000 2.05020 A1 2.06226 0.00003 0.00006 -0.00002 0.00003 2.06229 A2 1.55539 -0.00001 -0.00238 -0.00059 -0.00297 1.55243 A3 1.54775 -0.00004 -0.00034 -0.00137 -0.00169 1.54606 A4 1.92978 -0.00002 -0.00102 -0.00162 -0.00264 1.92714 A5 2.24220 -0.00002 -0.00038 -0.00084 -0.00125 2.24095 A6 0.70193 0.00002 -0.00054 0.00014 -0.00040 0.70153 A7 1.86847 -0.00001 0.00107 -0.00084 0.00023 1.86871 A8 1.58246 0.00000 -0.00152 -0.00052 -0.00205 1.58041 A9 2.19190 -0.00001 0.00043 -0.00142 -0.00099 2.19091 A10 1.54191 0.00000 0.00010 0.00056 0.00066 1.54258 A11 2.10623 -0.00002 -0.00015 -0.00015 -0.00030 2.10593 A12 2.09958 0.00000 0.00031 -0.00002 0.00029 2.09986 A13 2.07736 0.00002 -0.00015 0.00016 0.00002 2.07738 A14 1.46676 0.00001 -0.00102 0.00111 0.00009 1.46684 A15 1.77180 0.00000 0.00025 -0.00055 -0.00029 1.77151 A16 1.06191 0.00000 -0.00045 0.00169 0.00124 1.06315 A17 2.12794 -0.00002 0.00015 0.00007 0.00022 2.12817 A18 2.10583 -0.00001 -0.00005 -0.00008 -0.00013 2.10569 A19 2.04882 0.00003 -0.00011 0.00003 -0.00008 2.04874 A20 1.92786 -0.00001 0.00038 -0.00173 -0.00135 1.92650 A21 1.70194 0.00004 0.00067 0.00265 0.00332 1.70526 A22 2.03971 0.00001 -0.00005 0.00010 0.00006 2.03976 A23 2.08363 0.00001 0.00008 -0.00006 0.00002 2.08365 A24 2.15880 -0.00002 -0.00004 -0.00001 -0.00006 2.15875 A25 2.03942 0.00003 0.00001 0.00005 0.00006 2.03948 A26 2.15624 -0.00004 0.00005 0.00003 0.00008 2.15632 A27 2.08696 0.00002 -0.00007 -0.00007 -0.00013 2.08682 A28 2.13256 0.00000 0.00003 0.00008 0.00011 2.13267 A29 2.04615 -0.00002 0.00003 -0.00009 -0.00007 2.04608 A30 2.10356 0.00002 -0.00005 0.00002 -0.00003 2.10353 A31 2.10326 0.00000 0.00008 0.00009 0.00017 2.10343 A32 2.07641 0.00001 -0.00006 0.00000 -0.00006 2.07635 A33 2.10336 0.00000 -0.00002 -0.00008 -0.00010 2.10326 A34 2.13991 0.00000 0.00002 0.00005 0.00007 2.13998 A35 2.10799 -0.00001 0.00003 -0.00005 -0.00003 2.10797 A36 2.03511 0.00001 -0.00005 0.00001 -0.00004 2.03507 A37 2.10749 0.00002 -0.00005 0.00001 -0.00004 2.10745 A38 2.14159 -0.00003 0.00009 -0.00001 0.00008 2.14167 A39 2.03397 0.00001 -0.00004 0.00000 -0.00003 2.03393 D1 1.48863 0.00001 0.00397 0.00301 0.00698 1.49561 D2 -0.61865 -0.00001 0.00447 0.00319 0.00766 -0.61098 D3 -1.51841 0.00002 -0.00019 -0.00041 -0.00061 -1.51902 D4 2.65750 0.00000 0.00031 -0.00023 0.00007 2.65757 D5 -1.69853 0.00001 0.00358 0.00322 0.00680 -1.69173 D6 -2.90578 0.00000 0.00218 0.00400 0.00619 -2.89960 D7 -0.63216 0.00000 0.00271 0.00473 0.00745 -0.62470 D8 1.17483 -0.00001 0.00466 0.00508 0.00972 1.18456 D9 -2.83473 -0.00002 0.00519 0.00581 0.01099 -2.82374 D10 1.34697 -0.00001 -0.00076 0.00058 -0.00019 1.34678 D11 -2.66259 -0.00001 -0.00023 0.00131 0.00107 -2.66151 D12 2.35854 0.00001 0.00429 0.00378 0.00807 2.36661 D13 0.02130 0.00000 0.00010 -0.00026 -0.00016 0.02114 D14 3.12501 -0.00001 0.00009 0.00009 0.00017 3.12519 D15 -3.11410 0.00001 -0.00025 -0.00019 -0.00045 -3.11455 D16 -0.01039 0.00000 -0.00026 0.00015 -0.00011 -0.01050 D17 1.43331 -0.00001 0.00132 0.00054 0.00187 1.43518 D18 -1.72701 0.00000 0.00134 0.00074 0.00208 -1.72493 D19 1.25410 -0.00002 -0.00031 -0.00032 -0.00063 1.25347 D20 -1.90622 -0.00002 -0.00029 -0.00013 -0.00042 -1.90664 D21 0.05387 0.00000 -0.00027 -0.00048 -0.00076 0.05311 D22 -3.10645 0.00000 -0.00025 -0.00029 -0.00054 -3.10700 D23 -3.09384 0.00000 0.00007 -0.00055 -0.00048 -3.09431 D24 0.02903 0.00000 0.00009 -0.00036 -0.00027 0.02876 D25 -2.15724 0.00001 -0.00012 0.00251 0.00239 -2.15485 D26 0.93697 0.00002 -0.00021 0.00314 0.00294 0.93991 D27 -0.15142 -0.00001 0.00026 0.00120 0.00146 -0.14996 D28 2.94279 0.00000 0.00017 0.00184 0.00201 2.94479 D29 3.02687 0.00000 0.00027 0.00086 0.00113 3.02800 D30 -0.16211 0.00002 0.00018 0.00150 0.00168 -0.16043 D31 -0.88647 0.00002 0.00089 0.00006 0.00095 -0.88552 D32 2.29171 0.00002 0.00104 -0.00027 0.00077 2.29248 D33 0.20517 0.00001 -0.00044 -0.00141 -0.00185 0.20332 D34 -2.89984 0.00000 -0.00029 -0.00174 -0.00203 -2.90187 D35 -2.88681 -0.00001 -0.00035 -0.00208 -0.00242 -2.88923 D36 0.29137 -0.00001 -0.00020 -0.00241 -0.00261 0.28877 D37 -2.07101 0.00000 -0.00100 0.00018 -0.00082 -2.07183 D38 1.05017 0.00001 -0.00097 0.00019 -0.00078 1.04939 D39 -3.05390 0.00000 0.00014 -0.00054 -0.00040 -3.05430 D40 0.06728 0.00000 0.00017 -0.00053 -0.00035 0.06693 D41 0.03689 0.00001 0.00004 0.00015 0.00019 0.03708 D42 -3.12511 0.00001 0.00008 0.00016 0.00023 -3.12488 D43 -0.14265 0.00000 0.00027 0.00076 0.00103 -0.14163 D44 3.04451 -0.00001 0.00029 0.00061 0.00090 3.04541 D45 2.96388 0.00000 0.00013 0.00107 0.00121 2.96509 D46 -0.13215 -0.00001 0.00015 0.00093 0.00108 -0.13106 D47 -3.11116 0.00000 -0.00008 -0.00014 -0.00021 -3.11137 D48 0.04889 0.00000 -0.00001 -0.00041 -0.00042 0.04847 D49 0.06797 0.00000 0.00007 -0.00048 -0.00040 0.06756 D50 -3.05517 -0.00001 0.00014 -0.00075 -0.00061 -3.05578 D51 0.01219 -0.00001 0.00008 0.00019 0.00027 0.01246 D52 -3.11038 -0.00001 0.00006 0.00000 0.00006 -3.11033 D53 3.10675 0.00000 0.00006 0.00034 0.00040 3.10715 D54 -0.01583 0.00000 0.00004 0.00015 0.00018 -0.01564 Item Value Threshold Converged? Maximum Force 0.000099 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.019592 0.001800 NO RMS Displacement 0.003159 0.001200 NO Predicted change in Energy=-3.374272D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.143333 0.489137 -0.861915 2 8 0 -2.338443 1.918190 -0.593588 3 8 0 -3.206574 -0.440853 -0.466837 4 6 0 -0.298915 -0.677789 1.661279 5 6 0 0.154379 0.564694 1.359335 6 6 0 1.331315 0.775291 0.517138 7 6 0 2.134173 -0.436082 0.162058 8 6 0 1.535755 -1.735867 0.461147 9 6 0 0.392384 -1.855984 1.173937 10 1 0 -1.190795 -0.803498 2.268907 11 1 0 -0.372402 1.447436 1.711932 12 1 0 2.071141 -2.619664 0.123123 13 1 0 -0.012839 -2.836884 1.405057 14 6 0 1.606222 2.018167 0.059583 15 1 0 2.417820 2.220656 -0.631463 16 1 0 1.000369 2.867628 0.360366 17 6 0 3.375470 -0.379904 -0.371820 18 1 0 3.906917 -1.288786 -0.638407 19 1 0 3.898850 0.555128 -0.541631 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.467058 0.000000 3 O 1.466782 2.516903 0.000000 4 C 3.336182 3.997901 3.611024 0.000000 5 C 3.196739 3.443839 3.955001 1.356618 0.000000 6 C 3.749247 4.000882 4.799963 2.465391 1.462472 7 C 4.494620 5.110567 5.377649 2.868100 2.520835 8 C 4.498536 5.428997 5.002788 2.434308 2.829756 9 C 4.009258 4.982565 4.200861 1.450358 2.439406 10 H 3.518562 4.113218 3.417480 1.086493 2.123385 11 H 3.267908 3.066325 4.042919 2.127099 1.086764 12 H 5.328859 6.367906 5.740169 3.428405 3.916929 13 H 4.554183 5.658069 4.409636 2.192984 3.405993 14 C 4.152861 3.999626 5.430184 3.669217 2.431005 15 H 4.884198 4.766022 6.224511 4.586752 3.439280 16 H 4.127234 3.599879 5.415596 3.993808 2.648989 17 C 5.608264 6.162729 6.583012 4.209909 3.776850 18 H 6.310032 7.020772 7.165904 4.832277 4.637662 19 H 6.051026 6.384706 7.175278 4.898380 4.199384 6 7 8 9 10 6 C 0.000000 7 C 1.496024 0.000000 8 C 2.520088 1.461847 0.000000 9 C 2.869945 2.464518 1.352699 0.000000 10 H 3.452870 3.953381 3.401674 2.193888 0.000000 11 H 2.186770 3.497523 3.916496 3.433208 2.459002 12 H 3.496900 2.184838 1.087196 2.122650 4.306167 13 H 3.955118 3.452326 2.121638 1.086180 2.503693 14 C 1.352653 2.512483 3.776107 4.210016 4.546010 15 H 2.142161 2.787182 4.198321 4.897025 5.529897 16 H 2.124141 3.498476 4.635618 4.831568 4.681976 17 C 2.510636 1.352406 2.432493 3.669739 5.291848 18 H 3.497060 2.123787 2.651662 3.994778 5.888519 19 H 2.785983 2.142840 3.440703 4.588239 5.970719 11 12 13 14 15 11 H 0.000000 12 H 5.003650 0.000000 13 H 4.310320 2.456320 0.000000 14 C 2.640254 4.661508 5.291803 0.000000 15 H 3.724877 4.911036 5.969441 1.085006 0.000000 16 H 2.393361 5.595820 5.887226 1.085870 1.847015 17 C 4.661303 2.638705 4.546942 3.011162 2.783419 18 H 5.596748 2.391911 4.683678 4.088561 3.812301 19 H 4.911044 3.723133 5.531424 2.785334 2.230583 16 17 18 19 16 H 0.000000 17 C 4.089458 0.000000 18 H 5.169270 1.086081 0.000000 19 H 3.816078 1.084918 1.846470 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 16 0 2.250901 -0.151934 -0.619559 2 8 0 2.677866 -1.353338 0.106106 3 8 0 3.029937 1.077992 -0.441144 4 6 0 -0.175990 1.217573 1.214769 5 6 0 -0.319050 -0.129829 1.281495 6 6 0 -1.276816 -0.848591 0.441918 7 6 0 -2.233913 -0.019021 -0.354240 8 6 0 -1.961449 1.415312 -0.428062 9 6 0 -0.997025 2.004861 0.314981 10 1 0 0.561515 1.722012 1.832905 11 1 0 0.306693 -0.721196 1.944660 12 1 0 -2.598106 2.009806 -1.078631 13 1 0 -0.837120 3.077796 0.259962 14 6 0 -1.221879 -2.198659 0.378928 15 1 0 -1.852943 -2.779198 -0.285881 16 1 0 -0.517796 -2.755237 0.990159 17 6 0 -3.334952 -0.521064 -0.958118 18 1 0 -3.984472 0.118222 -1.548887 19 1 0 -3.628168 -1.561974 -0.871068 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5353573 0.6018298 0.5063156 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 648.1519203607 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= 5.17D-04 NBF= 185 NBsUse= 185 1.00D-06 EigRej= -1.00D+00 NBFU= 185 Initial guess from the checkpoint file: "H:\Trans_states_complab\tut_ex3_xyl_chel\extra_endo_reactants_B3LYPmin.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000331 0.000032 0.000634 Ang= -0.08 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) = -858.198385876 A.U. after 10 cycles NFock= 10 Conv=0.53D-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 16 0.000029894 -0.000029508 0.000006616 2 8 0.000006344 0.000085974 -0.000001289 3 8 -0.000013634 -0.000055384 0.000020691 4 6 0.000049450 -0.000021599 -0.000032222 5 6 -0.000061323 0.000032988 0.000045770 6 6 0.000052544 -0.000023921 -0.000092472 7 6 -0.000014256 0.000021403 0.000014413 8 6 0.000023369 -0.000009522 -0.000016139 9 6 -0.000051514 -0.000026594 0.000040352 10 1 -0.000011830 0.000029715 -0.000006120 11 1 -0.000022875 0.000002210 0.000010673 12 1 0.000014124 0.000003297 -0.000014020 13 1 0.000000989 0.000002656 -0.000006875 14 6 0.000011965 0.000014195 0.000009038 15 1 -0.000012142 -0.000005184 0.000008060 16 1 0.000001849 -0.000014236 0.000003644 17 6 0.000016381 -0.000007699 0.000002135 18 1 -0.000001055 0.000007415 -0.000000685 19 1 -0.000018280 -0.000006204 0.000008429 ------------------------------------------------------------------- Cartesian Forces: Max 0.000092472 RMS 0.000028512 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000075450 RMS 0.000015149 Search for a local minimum. Step number 71 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 65 66 67 68 69 70 71 DE= -4.18D-07 DEPred=-3.37D-07 R= 1.24D+00 Trust test= 1.24D+00 RLast= 2.68D-02 DXMaxT set to 1.27D+00 ITU= 0 0 0 1 1 1 1 1 1 0 -1 1 -1 1 1 -1 1 0 0 1 ITU= 1 1 1 0 1 0 -1 0 0 0 0 0 0 0 1 1 0 0 0 0 ITU= 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00026 0.00052 0.00107 0.00128 0.00165 Eigenvalues --- 0.00515 0.00802 0.01308 0.01370 0.01779 Eigenvalues --- 0.01929 0.02052 0.02149 0.02171 0.02514 Eigenvalues --- 0.02706 0.02812 0.02842 0.03061 0.07831 Eigenvalues --- 0.09909 0.11887 0.14579 0.15029 0.15872 Eigenvalues --- 0.15999 0.16039 0.16072 0.16867 0.17124 Eigenvalues --- 0.18561 0.22615 0.27210 0.30845 0.32929 Eigenvalues --- 0.34742 0.34851 0.34965 0.35117 0.35878 Eigenvalues --- 0.35982 0.36035 0.36277 0.37588 0.39370 Eigenvalues --- 0.50036 0.54100 0.56307 0.57524 0.59484 Eigenvalues --- 0.77699 En-DIIS/RFO-DIIS IScMMF= 0 using points: 71 70 69 68 67 RFO step: Lambda=-6.40909952D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.57067 -0.28717 -0.73763 0.42774 0.02639 Iteration 1 RMS(Cart)= 0.00376952 RMS(Int)= 0.00000848 Iteration 2 RMS(Cart)= 0.00000815 RMS(Int)= 0.00000268 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000268 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77234 0.00008 0.00000 0.00008 0.00008 2.77242 R2 2.77182 0.00005 0.00001 0.00001 0.00002 2.77184 R3 6.30447 -0.00002 -0.00352 -0.00449 -0.00801 6.29646 R4 6.04096 -0.00002 -0.00018 0.00053 0.00035 6.04132 R5 7.08505 0.00000 0.00292 0.00695 0.00986 7.09491 R6 7.55494 0.00002 0.00103 -0.00501 -0.00399 7.55095 R7 6.50791 -0.00001 0.00175 -0.00033 0.00142 6.50933 R8 2.56364 0.00000 0.00023 -0.00014 0.00009 2.56373 R9 2.74078 0.00001 0.00006 -0.00006 0.00000 2.74078 R10 2.05317 0.00000 -0.00001 0.00000 -0.00001 2.05317 R11 2.76367 0.00005 0.00013 -0.00003 0.00009 2.76377 R12 2.05369 0.00002 0.00002 0.00001 0.00002 2.05371 R13 2.82708 -0.00002 -0.00006 0.00002 -0.00004 2.82704 R14 2.55614 -0.00001 0.00000 -0.00001 -0.00001 2.55613 R15 2.76249 0.00000 -0.00002 0.00003 0.00002 2.76251 R16 2.55568 -0.00001 -0.00002 0.00001 0.00000 2.55567 R17 2.55623 0.00005 0.00001 0.00004 0.00005 2.55628 R18 2.05450 0.00001 0.00000 0.00000 0.00001 2.05451 R19 2.05258 0.00000 -0.00002 0.00000 -0.00002 2.05256 R20 2.05036 -0.00002 0.00000 -0.00002 -0.00002 2.05035 R21 2.05200 -0.00001 0.00001 -0.00001 0.00000 2.05199 R22 2.05240 -0.00001 0.00001 -0.00001 0.00000 2.05240 R23 2.05020 -0.00002 0.00000 -0.00002 -0.00001 2.05018 A1 2.06229 0.00002 -0.00006 0.00006 0.00000 2.06228 A2 1.55243 -0.00001 -0.00090 0.00015 -0.00075 1.55168 A3 1.54606 -0.00002 -0.00161 -0.00178 -0.00339 1.54267 A4 1.92714 -0.00002 -0.00213 -0.00152 -0.00366 1.92348 A5 2.24095 -0.00002 -0.00119 -0.00220 -0.00339 2.23756 A6 0.70153 0.00000 -0.00005 -0.00045 -0.00051 0.70103 A7 1.86871 0.00000 0.00003 0.00087 0.00090 1.86960 A8 1.58041 -0.00001 -0.00105 -0.00279 -0.00385 1.57657 A9 2.19091 0.00001 -0.00090 0.00134 0.00044 2.19135 A10 1.54258 -0.00001 0.00058 -0.00278 -0.00220 1.54037 A11 2.10593 0.00002 -0.00016 0.00021 0.00005 2.10598 A12 2.09986 -0.00003 0.00017 -0.00022 -0.00004 2.09982 A13 2.07738 0.00000 -0.00002 0.00001 -0.00001 2.07737 A14 1.46684 0.00000 0.00000 -0.00066 -0.00066 1.46619 A15 1.77151 0.00000 -0.00057 0.00309 0.00252 1.77403 A16 1.06315 0.00000 0.00082 -0.00092 -0.00010 1.06305 A17 2.12817 -0.00002 0.00009 -0.00010 -0.00001 2.12816 A18 2.10569 0.00000 -0.00001 -0.00003 -0.00004 2.10566 A19 2.04874 0.00003 -0.00009 0.00013 0.00004 2.04879 A20 1.92650 0.00000 -0.00040 0.00026 -0.00014 1.92636 A21 1.70526 0.00001 0.00136 0.00165 0.00302 1.70827 A22 2.03976 0.00001 -0.00008 -0.00002 -0.00009 2.03967 A23 2.08365 -0.00001 0.00008 -0.00002 0.00005 2.08370 A24 2.15875 0.00001 0.00001 0.00005 0.00006 2.15881 A25 2.03948 0.00002 0.00006 0.00003 0.00009 2.03957 A26 2.15632 -0.00002 -0.00001 -0.00005 -0.00006 2.15626 A27 2.08682 0.00000 -0.00005 0.00001 -0.00004 2.08678 A28 2.13267 -0.00001 0.00002 -0.00004 -0.00002 2.13265 A29 2.04608 -0.00001 -0.00005 -0.00003 -0.00008 2.04601 A30 2.10353 0.00002 0.00002 0.00008 0.00009 2.10362 A31 2.10343 -0.00001 0.00006 -0.00011 -0.00005 2.10338 A32 2.07635 0.00001 -0.00001 0.00004 0.00003 2.07637 A33 2.10326 0.00000 -0.00004 0.00008 0.00003 2.10329 A34 2.13998 0.00000 0.00001 0.00002 0.00003 2.14001 A35 2.10797 -0.00001 -0.00004 -0.00003 -0.00007 2.10789 A36 2.03507 0.00001 0.00003 0.00001 0.00004 2.03511 A37 2.10745 0.00001 -0.00002 0.00006 0.00004 2.10748 A38 2.14167 -0.00002 -0.00001 -0.00008 -0.00009 2.14158 A39 2.03393 0.00001 0.00003 0.00001 0.00005 2.03398 D1 1.49561 -0.00002 0.00429 -0.00068 0.00363 1.49924 D2 -0.61098 -0.00002 0.00469 0.00016 0.00486 -0.60612 D3 -1.51902 -0.00001 -0.00032 -0.00079 -0.00111 -1.52013 D4 2.65757 -0.00001 0.00008 0.00005 0.00012 2.65769 D5 -1.69173 0.00001 0.00405 -0.00109 0.00296 -1.68877 D6 -2.89960 0.00000 0.00404 -0.00188 0.00216 -2.89744 D7 -0.62470 0.00001 0.00468 -0.00069 0.00398 -0.62072 D8 1.18456 -0.00001 0.00564 -0.00088 0.00475 1.18930 D9 -2.82374 0.00000 0.00627 0.00030 0.00657 -2.81717 D10 1.34678 0.00000 -0.00045 -0.00131 -0.00176 1.34502 D11 -2.66151 0.00001 0.00019 -0.00013 0.00007 -2.66145 D12 2.36661 0.00002 0.00492 -0.00051 0.00442 2.37103 D13 0.02114 0.00000 0.00004 -0.00007 -0.00003 0.02111 D14 3.12519 0.00000 -0.00017 -0.00004 -0.00021 3.12498 D15 -3.11455 0.00001 -0.00007 0.00011 0.00004 -3.11450 D16 -0.01050 0.00000 -0.00027 0.00014 -0.00013 -0.01063 D17 1.43518 0.00000 0.00113 0.00283 0.00396 1.43914 D18 -1.72493 0.00001 0.00119 0.00293 0.00412 -1.72081 D19 1.25347 0.00000 -0.00023 0.00300 0.00277 1.25624 D20 -1.90664 0.00000 -0.00016 0.00310 0.00294 -1.90370 D21 0.05311 0.00000 -0.00025 0.00016 -0.00009 0.05302 D22 -3.10700 0.00000 -0.00019 0.00026 0.00007 -3.10693 D23 -3.09431 -0.00001 -0.00014 -0.00002 -0.00017 -3.09448 D24 0.02876 0.00000 -0.00008 0.00007 0.00000 0.02876 D25 -2.15485 0.00000 0.00091 0.00029 0.00121 -2.15364 D26 0.93991 0.00000 0.00110 0.00052 0.00162 0.94153 D27 -0.14996 0.00000 0.00006 -0.00012 -0.00005 -0.15002 D28 2.94479 0.00000 0.00025 0.00011 0.00036 2.94515 D29 3.02800 0.00000 0.00026 -0.00014 0.00012 3.02812 D30 -0.16043 0.00001 0.00045 0.00008 0.00053 -0.15990 D31 -0.88552 0.00001 0.00139 0.00258 0.00397 -0.88155 D32 2.29248 0.00001 0.00150 0.00288 0.00438 2.29686 D33 0.20332 0.00001 0.00004 0.00022 0.00026 0.20358 D34 -2.90187 0.00001 0.00015 0.00052 0.00067 -2.90120 D35 -2.88923 0.00000 -0.00016 -0.00001 -0.00017 -2.88940 D36 0.28877 0.00000 -0.00005 0.00029 0.00024 0.28901 D37 -2.07183 0.00000 -0.00015 -0.00159 -0.00173 -2.07356 D38 1.04939 0.00000 -0.00017 -0.00162 -0.00179 1.04760 D39 -3.05430 0.00000 0.00030 -0.00003 0.00027 -3.05403 D40 0.06693 0.00000 0.00027 -0.00006 0.00021 0.06713 D41 0.03708 0.00001 0.00050 0.00021 0.00070 0.03779 D42 -3.12488 0.00001 0.00047 0.00018 0.00064 -3.12424 D43 -0.14163 0.00000 -0.00026 -0.00014 -0.00040 -0.14203 D44 3.04541 0.00000 -0.00003 -0.00023 -0.00026 3.04515 D45 2.96509 0.00000 -0.00036 -0.00043 -0.00080 2.96429 D46 -0.13106 -0.00001 -0.00013 -0.00052 -0.00065 -0.13172 D47 -3.11137 0.00000 0.00005 -0.00015 -0.00010 -3.11147 D48 0.04847 0.00000 -0.00001 0.00005 0.00003 0.04850 D49 0.06756 0.00000 0.00016 0.00016 0.00032 0.06788 D50 -3.05578 0.00000 0.00010 0.00036 0.00045 -3.05533 D51 0.01246 0.00000 0.00035 -0.00005 0.00031 0.01277 D52 -3.11033 0.00000 0.00029 -0.00015 0.00014 -3.11018 D53 3.10715 0.00000 0.00011 0.00005 0.00016 3.10731 D54 -0.01564 0.00000 0.00004 -0.00005 -0.00001 -0.01565 Item Value Threshold Converged? Maximum Force 0.000075 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.025267 0.001800 NO RMS Displacement 0.003768 0.001200 NO Predicted change in Energy=-2.444412D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.148901 0.485260 -0.858928 2 8 0 -2.342167 1.915490 -0.595344 3 8 0 -3.209840 -0.442907 -0.453466 4 6 0 -0.300025 -0.676834 1.657624 5 6 0 0.154303 0.565580 1.356731 6 6 0 1.332552 0.775896 0.516215 7 6 0 2.135254 -0.435801 0.161976 8 6 0 1.535679 -1.735410 0.459549 9 6 0 0.391313 -1.855235 1.170840 10 1 0 -1.192836 -0.802276 2.263934 11 1 0 -0.372670 1.448440 1.708784 12 1 0 2.071096 -2.619287 0.121772 13 1 0 -0.014756 -2.835996 1.401013 14 6 0 1.608988 2.018839 0.059781 15 1 0 2.421500 2.221146 -0.630231 16 1 0 1.003426 2.868546 0.360451 17 6 0 3.377627 -0.380081 -0.369438 18 1 0 3.909084 -1.289115 -0.635487 19 1 0 3.901867 0.554764 -0.537574 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.467101 0.000000 3 O 1.466794 2.516947 0.000000 4 C 3.331942 3.995791 3.602561 0.000000 5 C 3.196927 3.444591 3.951116 1.356667 0.000000 6 C 3.754464 4.004721 4.801988 2.465472 1.462522 7 C 4.499398 5.113648 5.380414 2.868039 2.520788 8 C 4.499543 5.429507 5.002410 2.434292 2.829787 9 C 4.006315 4.980931 4.195395 1.450356 2.439482 10 H 3.510566 4.108854 3.403192 1.086488 2.123401 11 H 3.267392 3.066929 4.037580 2.127130 1.086776 12 H 5.329949 6.368307 5.740715 3.428437 3.916963 13 H 4.548917 5.654988 4.401651 2.192990 3.406063 14 C 4.161445 4.006431 5.435506 3.669345 2.431080 15 H 4.894300 4.773590 6.232208 4.586859 3.439346 16 H 4.135711 3.607610 5.420314 3.993917 2.649007 17 C 5.615241 6.167392 6.588303 4.209771 3.776739 18 H 6.316448 7.024901 7.171351 4.832168 4.637586 19 H 6.059694 6.390843 7.181839 4.898125 4.199137 6 7 8 9 10 6 C 0.000000 7 C 1.496003 0.000000 8 C 2.520145 1.461856 0.000000 9 C 2.870072 2.464535 1.352726 0.000000 10 H 3.452931 3.953317 3.401667 2.193878 0.000000 11 H 2.186851 3.497522 3.916539 3.433266 2.458980 12 H 3.496899 2.184798 1.087200 2.122732 4.306232 13 H 3.955234 3.452346 2.121673 1.086170 2.503701 14 C 1.352648 2.512501 3.776186 4.210182 4.546119 15 H 2.142170 2.787274 4.198409 4.897183 5.529981 16 H 2.124093 3.498448 4.635680 4.831720 4.682067 17 C 2.510577 1.352404 2.432470 3.669688 5.291694 18 H 3.497028 2.123808 2.651666 3.994749 5.888398 19 H 2.785812 2.142781 3.440639 4.588111 5.970427 11 12 13 14 15 11 H 0.000000 12 H 5.003698 0.000000 13 H 4.310361 2.456461 0.000000 14 C 2.640367 4.661502 5.291964 0.000000 15 H 3.724976 4.911017 5.969588 1.084997 0.000000 16 H 2.393397 5.595820 5.887382 1.085868 1.847027 17 C 4.661247 2.638628 4.546898 3.011168 2.783626 18 H 5.596716 2.391861 4.683662 4.088570 3.812462 19 H 4.910850 3.723044 5.531303 2.785255 2.230898 16 17 18 19 16 H 0.000000 17 C 4.089394 0.000000 18 H 5.169225 1.086081 0.000000 19 H 3.815888 1.084911 1.846491 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 16 0 2.253272 -0.151593 -0.620326 2 8 0 2.677568 -1.357488 0.099516 3 8 0 3.031509 1.077264 -0.431265 4 6 0 -0.171358 1.213812 1.212342 5 6 0 -0.318389 -0.133227 1.278769 6 6 0 -1.280022 -0.848720 0.440734 7 6 0 -2.236127 -0.015782 -0.353057 8 6 0 -1.959301 1.417718 -0.427006 9 6 0 -0.991704 2.004043 0.314510 10 1 0 0.568930 1.715689 1.829229 11 1 0 0.306995 -0.726775 1.940342 12 1 0 -2.595370 2.014321 -1.076224 13 1 0 -0.828583 3.076490 0.259613 14 6 0 -1.229640 -2.198941 0.377327 15 1 0 -1.863612 -2.777253 -0.286641 16 1 0 -0.526402 -2.757923 0.987331 17 6 0 -3.340295 -0.514036 -0.954349 18 1 0 -3.989120 0.127485 -1.543458 19 1 0 -3.636773 -1.553956 -0.866599 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5376214 0.6013073 0.5056991 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 648.1030627197 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= 5.17D-04 NBF= 185 NBsUse= 185 1.00D-06 EigRej= -1.00D+00 NBFU= 185 Initial guess from the checkpoint file: "H:\Trans_states_complab\tut_ex3_xyl_chel\extra_endo_reactants_B3LYPmin.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000881 -0.000103 0.000694 Ang= -0.13 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) = -858.198386204 A.U. after 11 cycles NFock= 11 Conv=0.86D-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 16 0.000019614 0.000010722 0.000016814 2 8 0.000013399 0.000044379 -0.000010235 3 8 -0.000019903 -0.000053481 0.000008299 4 6 0.000065743 0.000010075 -0.000018354 5 6 -0.000043989 0.000011704 0.000023973 6 6 0.000023382 -0.000039486 -0.000042486 7 6 -0.000008778 0.000014122 0.000015356 8 6 0.000006211 -0.000004265 -0.000008944 9 6 -0.000025903 -0.000010662 0.000009342 10 1 -0.000012152 0.000028151 -0.000009399 11 1 -0.000011924 -0.000001190 0.000014395 12 1 0.000007820 -0.000000549 -0.000005732 13 1 -0.000001328 -0.000001528 -0.000003680 14 6 -0.000005331 0.000005407 0.000007082 15 1 -0.000001938 -0.000004605 0.000013002 16 1 -0.000002406 -0.000009968 -0.000007166 17 6 0.000011743 -0.000003269 -0.000002138 18 1 -0.000000606 0.000007869 0.000000157 19 1 -0.000013655 -0.000003426 -0.000000287 ------------------------------------------------------------------- Cartesian Forces: Max 0.000065743 RMS 0.000019450 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000050426 RMS 0.000011025 Search for a local minimum. Step number 72 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 65 66 67 68 69 70 71 72 DE= -3.29D-07 DEPred=-2.44D-07 R= 1.34D+00 Trust test= 1.34D+00 RLast= 2.25D-02 DXMaxT set to 1.27D+00 ITU= 0 0 0 0 1 1 1 1 1 1 0 -1 1 -1 1 1 -1 1 0 0 ITU= 1 1 1 1 0 1 0 -1 0 0 0 0 0 0 0 1 1 0 0 0 ITU= 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00024 0.00060 0.00109 0.00124 0.00157 Eigenvalues --- 0.00404 0.00816 0.01310 0.01366 0.01777 Eigenvalues --- 0.01932 0.02057 0.02172 0.02174 0.02507 Eigenvalues --- 0.02805 0.02842 0.02856 0.03072 0.07779 Eigenvalues --- 0.09921 0.11737 0.14655 0.14913 0.15846 Eigenvalues --- 0.15996 0.16004 0.16061 0.16478 0.17129 Eigenvalues --- 0.18631 0.22629 0.27214 0.30952 0.32981 Eigenvalues --- 0.34742 0.34855 0.34963 0.35080 0.35745 Eigenvalues --- 0.35962 0.36025 0.36093 0.37483 0.39331 Eigenvalues --- 0.52497 0.52855 0.56243 0.57709 0.59933 Eigenvalues --- 0.77570 En-DIIS/RFO-DIIS IScMMF= 0 using points: 72 71 70 69 68 RFO step: Lambda=-2.69815725D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.32533 -0.09297 -0.42801 -0.03019 0.22584 Iteration 1 RMS(Cart)= 0.00120688 RMS(Int)= 0.00000708 Iteration 2 RMS(Cart)= 0.00000082 RMS(Int)= 0.00000704 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77242 0.00004 0.00008 0.00003 0.00009 2.77251 R2 2.77184 0.00005 0.00006 0.00001 0.00007 2.77191 R3 6.29646 -0.00001 -0.00476 -0.00043 -0.00520 6.29125 R4 6.04132 -0.00001 -0.00233 -0.00013 -0.00246 6.03885 R5 7.09491 -0.00001 -0.00152 0.00026 -0.00125 7.09366 R6 7.55095 0.00001 -0.00224 0.00108 -0.00114 7.54981 R7 6.50933 0.00000 0.00059 0.00046 0.00105 6.51038 R8 2.56373 -0.00003 0.00004 -0.00004 0.00000 2.56373 R9 2.74078 0.00001 0.00000 0.00002 0.00001 2.74079 R10 2.05317 0.00000 0.00000 0.00000 0.00000 2.05317 R11 2.76377 0.00002 0.00011 -0.00005 0.00006 2.76383 R12 2.05371 0.00001 0.00003 -0.00001 0.00002 2.05372 R13 2.82704 -0.00002 -0.00010 -0.00001 -0.00010 2.82694 R14 2.55613 -0.00001 -0.00001 -0.00001 -0.00002 2.55612 R15 2.76251 0.00000 0.00002 -0.00003 -0.00001 2.76250 R16 2.55567 0.00000 -0.00001 0.00001 0.00000 2.55567 R17 2.55628 0.00001 0.00006 -0.00002 0.00004 2.55632 R18 2.05451 0.00001 0.00001 0.00000 0.00001 2.05452 R19 2.05256 0.00000 -0.00002 0.00001 -0.00001 2.05256 R20 2.05035 -0.00001 -0.00002 -0.00001 -0.00003 2.05032 R21 2.05199 -0.00001 -0.00001 0.00000 -0.00002 2.05198 R22 2.05240 -0.00001 -0.00001 -0.00001 -0.00002 2.05238 R23 2.05018 -0.00001 -0.00002 0.00000 -0.00002 2.05016 A1 2.06228 0.00002 -0.00003 0.00011 0.00010 2.06239 A2 1.55168 0.00000 0.00145 -0.00045 0.00100 1.55267 A3 1.54267 -0.00001 -0.00119 0.00002 -0.00121 1.54146 A4 1.92348 -0.00001 -0.00076 -0.00022 -0.00099 1.92249 A5 2.23756 -0.00001 -0.00110 0.00014 -0.00092 2.23665 A6 0.70103 -0.00001 0.00027 -0.00002 0.00024 0.70127 A7 1.86960 0.00000 -0.00076 0.00006 -0.00072 1.86889 A8 1.57657 -0.00001 -0.00031 -0.00027 -0.00058 1.57599 A9 2.19135 0.00000 -0.00046 -0.00035 -0.00080 2.19055 A10 1.54037 -0.00001 -0.00084 0.00038 -0.00046 1.53991 A11 2.10598 0.00002 0.00009 -0.00003 0.00007 2.10604 A12 2.09982 -0.00002 -0.00021 -0.00001 -0.00022 2.09960 A13 2.07737 0.00000 0.00012 0.00004 0.00015 2.07753 A14 1.46619 0.00000 0.00088 -0.00009 0.00079 1.46698 A15 1.77403 0.00000 0.00075 -0.00057 0.00019 1.77422 A16 1.06305 0.00000 0.00070 0.00025 0.00094 1.06400 A17 2.12816 -0.00002 -0.00008 -0.00002 -0.00011 2.12805 A18 2.10566 0.00000 -0.00002 -0.00006 -0.00008 2.10558 A19 2.04879 0.00002 0.00010 0.00008 0.00018 2.04897 A20 1.92636 0.00000 -0.00086 0.00015 -0.00072 1.92564 A21 1.70827 0.00000 0.00129 -0.00013 0.00116 1.70944 A22 2.03967 0.00001 0.00001 0.00004 0.00005 2.03972 A23 2.08370 -0.00001 -0.00004 -0.00004 -0.00008 2.08362 A24 2.15881 0.00000 0.00004 -0.00001 0.00004 2.15885 A25 2.03957 0.00001 0.00004 -0.00003 0.00001 2.03958 A26 2.15626 -0.00002 -0.00005 0.00001 -0.00005 2.15621 A27 2.08678 0.00001 0.00001 0.00003 0.00004 2.08682 A28 2.13265 -0.00001 0.00000 -0.00003 -0.00003 2.13262 A29 2.04601 0.00000 -0.00007 0.00003 -0.00004 2.04597 A30 2.10362 0.00001 0.00008 0.00000 0.00007 2.10369 A31 2.10338 0.00000 -0.00006 0.00004 -0.00002 2.10335 A32 2.07637 0.00000 0.00005 -0.00003 0.00002 2.07640 A33 2.10329 0.00000 0.00001 -0.00001 0.00000 2.10329 A34 2.14001 0.00000 0.00001 -0.00001 0.00000 2.14001 A35 2.10789 0.00000 -0.00006 0.00002 -0.00003 2.10786 A36 2.03511 0.00001 0.00004 -0.00001 0.00003 2.03514 A37 2.10748 0.00001 0.00005 0.00002 0.00007 2.10756 A38 2.14158 -0.00001 -0.00010 -0.00001 -0.00011 2.14148 A39 2.03398 0.00000 0.00005 -0.00001 0.00004 2.03402 D1 1.49924 -0.00002 -0.00144 0.00152 0.00007 1.49931 D2 -0.60612 -0.00002 -0.00130 0.00156 0.00025 -0.60587 D3 -1.52013 0.00000 -0.00038 0.00000 -0.00037 -1.52049 D4 2.65769 -0.00001 -0.00024 0.00005 -0.00019 2.65751 D5 -1.68877 0.00000 -0.00130 0.00160 0.00030 -1.68846 D6 -2.89744 0.00001 -0.00030 0.00160 0.00129 -2.89614 D7 -0.62072 0.00001 0.00011 0.00159 0.00169 -0.61904 D8 1.18930 -0.00001 -0.00111 0.00180 0.00070 1.19000 D9 -2.81717 -0.00001 -0.00070 0.00179 0.00109 -2.81608 D10 1.34502 0.00001 0.00013 -0.00012 0.00002 1.34504 D11 -2.66145 0.00001 0.00053 -0.00013 0.00041 -2.66104 D12 2.37103 0.00002 -0.00120 0.00196 0.00075 2.37178 D13 0.02111 0.00000 -0.00013 0.00000 -0.00013 0.02097 D14 3.12498 0.00000 -0.00013 -0.00004 -0.00017 3.12481 D15 -3.11450 0.00000 0.00014 0.00012 0.00027 -3.11424 D16 -0.01063 0.00001 0.00015 0.00008 0.00023 -0.01040 D17 1.43914 0.00001 0.00055 0.00026 0.00081 1.43995 D18 -1.72081 0.00001 0.00067 0.00021 0.00088 -1.71993 D19 1.25624 0.00000 0.00130 -0.00032 0.00097 1.25721 D20 -1.90370 0.00000 0.00141 -0.00037 0.00104 -1.90266 D21 0.05302 0.00000 0.00002 0.00011 0.00013 0.05314 D22 -3.10693 0.00000 0.00013 0.00006 0.00020 -3.10673 D23 -3.09448 0.00000 -0.00025 -0.00001 -0.00027 -3.09475 D24 0.02876 0.00000 -0.00014 -0.00006 -0.00020 0.02856 D25 -2.15364 0.00000 0.00124 -0.00009 0.00113 -2.15250 D26 0.94153 0.00000 0.00158 -0.00024 0.00133 0.94286 D27 -0.15002 0.00000 0.00009 -0.00014 -0.00005 -0.15007 D28 2.94515 0.00000 0.00043 -0.00029 0.00015 2.94530 D29 3.02812 0.00000 0.00009 -0.00010 -0.00001 3.02811 D30 -0.15990 0.00000 0.00043 -0.00025 0.00018 -0.15971 D31 -0.88155 0.00000 0.00075 0.00028 0.00104 -0.88052 D32 2.29686 0.00000 0.00075 0.00018 0.00094 2.29779 D33 0.20358 0.00001 0.00005 0.00018 0.00023 0.20381 D34 -2.90120 0.00000 0.00005 0.00008 0.00013 -2.90107 D35 -2.88940 0.00000 -0.00030 0.00033 0.00003 -2.88937 D36 0.28901 0.00000 -0.00030 0.00024 -0.00007 0.28894 D37 -2.07356 0.00000 0.00030 -0.00028 0.00002 -2.07354 D38 1.04760 -0.00001 0.00028 -0.00033 -0.00005 1.04755 D39 -3.05403 -0.00001 -0.00007 -0.00005 -0.00012 -3.05415 D40 0.06713 -0.00001 -0.00008 -0.00010 -0.00019 0.06695 D41 0.03779 0.00000 0.00029 -0.00020 0.00009 0.03788 D42 -3.12424 0.00000 0.00028 -0.00025 0.00002 -3.12421 D43 -0.14203 0.00000 -0.00016 -0.00008 -0.00024 -0.14226 D44 3.04515 0.00000 -0.00015 -0.00008 -0.00023 3.04493 D45 2.96429 0.00000 -0.00016 0.00001 -0.00014 2.96415 D46 -0.13172 0.00000 -0.00015 0.00002 -0.00013 -0.13185 D47 -3.11147 0.00000 -0.00002 0.00008 0.00006 -3.11141 D48 0.04850 0.00000 -0.00007 0.00004 -0.00003 0.04847 D49 0.06788 0.00000 -0.00002 -0.00002 -0.00004 0.06784 D50 -3.05533 -0.00001 -0.00007 -0.00006 -0.00013 -3.05547 D51 0.01277 0.00000 0.00012 -0.00006 0.00006 0.01284 D52 -3.11018 0.00000 0.00000 -0.00001 -0.00001 -3.11019 D53 3.10731 0.00000 0.00011 -0.00006 0.00005 3.10735 D54 -0.01565 0.00000 -0.00001 -0.00001 -0.00002 -0.01567 Item Value Threshold Converged? Maximum Force 0.000050 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.006242 0.001800 NO RMS Displacement 0.001207 0.001200 NO Predicted change in Energy=-6.776498D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.148216 0.483341 -0.857754 2 8 0 -2.342816 1.913964 -0.597034 3 8 0 -3.208088 -0.445171 -0.450163 4 6 0 -0.300398 -0.676179 1.657116 5 6 0 0.154345 0.566176 1.356601 6 6 0 1.332792 0.776204 0.516235 7 6 0 2.135112 -0.435642 0.161865 8 6 0 1.534972 -1.735122 0.458843 9 6 0 0.390477 -1.854722 1.170000 10 1 0 -1.193475 -0.801268 2.263108 11 1 0 -0.372475 1.449060 1.708847 12 1 0 2.070089 -2.619062 0.120735 13 1 0 -0.016053 -2.835389 1.399744 14 6 0 1.609770 2.019190 0.060277 15 1 0 2.422470 2.221427 -0.629512 16 1 0 1.004416 2.868982 0.361094 17 6 0 3.377617 -0.380159 -0.369264 18 1 0 3.908881 -1.289232 -0.635527 19 1 0 3.902075 0.554620 -0.537009 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.467149 0.000000 3 O 1.466832 2.517099 0.000000 4 C 3.329188 3.995186 3.598424 0.000000 5 C 3.195624 3.445147 3.948819 1.356668 0.000000 6 C 3.753801 4.005491 4.800549 2.465428 1.462554 7 C 4.497894 5.113552 5.378146 2.867986 2.520808 8 C 4.496763 5.428439 4.998689 2.434297 2.829854 9 C 4.002910 4.979588 4.190636 1.450363 2.439534 10 H 3.507353 4.107783 3.398133 1.086490 2.123270 11 H 3.267003 3.068463 4.036104 2.127091 1.086784 12 H 5.326954 6.366887 5.736800 3.428479 3.917037 13 H 4.544929 5.653079 4.395951 2.193007 3.406104 14 C 4.162219 4.008250 5.435566 3.669285 2.431043 15 H 4.895324 4.775305 6.232663 4.586807 3.439315 16 H 4.137144 3.610268 5.420972 3.993793 2.648881 17 C 5.614186 6.167515 6.586523 4.209708 3.776724 18 H 6.315047 7.024647 7.169243 4.832192 4.637635 19 H 6.059206 6.391408 7.180637 4.897942 4.198973 6 7 8 9 10 6 C 0.000000 7 C 1.495950 0.000000 8 C 2.520105 1.461852 0.000000 9 C 2.870041 2.464524 1.352745 0.000000 10 H 3.452826 3.953277 3.401746 2.193981 0.000000 11 H 2.187005 3.497606 3.916616 3.433283 2.458704 12 H 3.496835 2.184775 1.087206 2.122797 4.306389 13 H 3.955196 3.452339 2.121689 1.086166 2.503871 14 C 1.352638 2.512470 3.776150 4.210149 4.545947 15 H 2.142149 2.787268 4.198386 4.897165 5.529827 16 H 2.124057 3.498386 4.635603 4.831628 4.681786 17 C 2.510497 1.352404 2.432494 3.669697 5.291654 18 H 3.496973 2.123843 2.651775 3.994856 5.888483 19 H 2.785613 2.142709 3.440613 4.588043 5.970236 11 12 13 14 15 11 H 0.000000 12 H 5.003782 0.000000 13 H 4.310347 2.456552 0.000000 14 C 2.640478 4.661430 5.291920 0.000000 15 H 3.725075 4.910944 5.969561 1.084984 0.000000 16 H 2.393417 5.595718 5.887275 1.085859 1.847025 17 C 4.661307 2.638639 4.546927 3.011091 2.783574 18 H 5.596815 2.391974 4.683806 4.088485 3.812372 19 H 4.910771 3.723044 5.531266 2.785028 2.230703 16 17 18 19 16 H 0.000000 17 C 4.089306 0.000000 18 H 5.169131 1.086071 0.000000 19 H 3.815664 1.084900 1.846494 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 16 0 2.252108 -0.151566 -0.620350 2 8 0 2.677444 -1.358915 0.096536 3 8 0 3.029849 1.077320 -0.429159 4 6 0 -0.169422 1.212362 1.212512 5 6 0 -0.317924 -0.134525 1.278770 6 6 0 -1.280492 -0.848728 0.440652 7 6 0 -2.235733 -0.014596 -0.352825 8 6 0 -1.957178 1.418566 -0.426760 9 6 0 -0.988839 2.003680 0.314778 10 1 0 0.571714 1.713103 1.829306 11 1 0 0.306941 -0.728785 1.940206 12 1 0 -2.592567 2.015915 -1.075968 13 1 0 -0.824389 3.075922 0.259915 14 6 0 -1.231723 -2.198994 0.377157 15 1 0 -1.866461 -2.776504 -0.286755 16 1 0 -0.529020 -2.758811 0.986995 17 6 0 -3.340585 -0.511533 -0.953949 18 1 0 -3.988805 0.130707 -1.542921 19 1 0 -3.638115 -1.551140 -0.866204 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5378642 0.6016564 0.5059214 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 648.1756160245 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= 5.17D-04 NBF= 185 NBsUse= 185 1.00D-06 EigRej= -1.00D+00 NBFU= 185 Initial guess from the checkpoint file: "H:\Trans_states_complab\tut_ex3_xyl_chel\extra_endo_reactants_B3LYPmin.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000324 -0.000071 0.000237 Ang= -0.05 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) = -858.198386314 A.U. after 9 cycles NFock= 9 Conv=0.54D-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 16 0.000004135 0.000022343 0.000001032 2 8 0.000006779 -0.000006439 -0.000003513 3 8 -0.000008987 -0.000015931 0.000004238 4 6 0.000041692 0.000013967 -0.000016456 5 6 -0.000013718 -0.000010287 0.000005106 6 6 -0.000002206 0.000002884 0.000000810 7 6 -0.000002143 -0.000004148 -0.000000359 8 6 -0.000000064 -0.000001533 0.000003297 9 6 -0.000015876 -0.000006610 0.000006475 10 1 -0.000002512 0.000003346 -0.000003670 11 1 0.000003626 0.000002391 0.000006576 12 1 0.000000379 -0.000001054 0.000000255 13 1 -0.000003179 -0.000001133 -0.000001647 14 6 -0.000008798 0.000002441 -0.000000153 15 1 0.000002551 0.000000478 0.000005467 16 1 -0.000000963 -0.000002395 -0.000005269 17 6 0.000001093 0.000001055 -0.000001876 18 1 0.000000016 0.000002039 0.000000421 19 1 -0.000001826 -0.000001414 -0.000000734 ------------------------------------------------------------------- Cartesian Forces: Max 0.000041692 RMS 0.000008542 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000017661 RMS 0.000003899 Search for a local minimum. Step number 73 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 65 66 67 68 69 70 71 72 73 DE= -1.09D-07 DEPred=-6.78D-08 R= 1.61D+00 Trust test= 1.61D+00 RLast= 7.95D-03 DXMaxT set to 1.27D+00 ITU= 0 0 0 0 0 1 1 1 1 1 1 0 -1 1 -1 1 1 -1 1 0 ITU= 0 1 1 1 1 0 1 0 -1 0 0 0 0 0 0 0 1 1 0 0 ITU= 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00027 0.00058 0.00110 0.00118 0.00152 Eigenvalues --- 0.00380 0.00790 0.01331 0.01389 0.01779 Eigenvalues --- 0.01924 0.02053 0.02144 0.02174 0.02448 Eigenvalues --- 0.02810 0.02844 0.02855 0.03069 0.07396 Eigenvalues --- 0.09936 0.11447 0.14410 0.14839 0.15851 Eigenvalues --- 0.15940 0.16001 0.16074 0.16380 0.17267 Eigenvalues --- 0.18520 0.21566 0.27208 0.31089 0.33006 Eigenvalues --- 0.34742 0.34853 0.34962 0.35030 0.35785 Eigenvalues --- 0.35943 0.36017 0.36057 0.37751 0.39406 Eigenvalues --- 0.50703 0.54172 0.56486 0.58857 0.60228 Eigenvalues --- 0.75952 En-DIIS/RFO-DIIS IScMMF= 0 using points: 73 72 71 70 69 RFO step: Lambda=-3.61911544D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.03796 0.02902 -0.13365 0.01498 0.05169 Iteration 1 RMS(Cart)= 0.00028782 RMS(Int)= 0.00000159 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000159 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77251 -0.00001 0.00002 -0.00005 -0.00003 2.77248 R2 2.77191 0.00002 0.00001 0.00002 0.00003 2.77194 R3 6.29125 0.00000 -0.00057 -0.00015 -0.00072 6.29054 R4 6.03885 0.00000 -0.00056 -0.00005 -0.00061 6.03824 R5 7.09366 -0.00001 -0.00084 -0.00044 -0.00128 7.09238 R6 7.54981 0.00000 -0.00050 -0.00011 -0.00061 7.54920 R7 6.51038 0.00000 -0.00004 -0.00037 -0.00041 6.50997 R8 2.56373 -0.00002 -0.00002 0.00000 -0.00002 2.56371 R9 2.74079 -0.00001 -0.00001 -0.00001 -0.00002 2.74077 R10 2.05317 0.00000 0.00000 0.00000 0.00000 2.05317 R11 2.76383 0.00000 0.00001 0.00002 0.00002 2.76385 R12 2.05372 0.00000 0.00000 0.00000 0.00000 2.05373 R13 2.82694 0.00000 -0.00001 0.00000 -0.00001 2.82693 R14 2.55612 0.00000 0.00000 0.00000 0.00000 2.55611 R15 2.76250 0.00000 0.00001 0.00001 0.00002 2.76252 R16 2.55567 0.00000 0.00000 0.00000 0.00000 2.55567 R17 2.55632 0.00000 0.00001 0.00000 0.00001 2.55633 R18 2.05452 0.00000 0.00000 0.00000 0.00000 2.05452 R19 2.05256 0.00000 0.00000 0.00000 0.00000 2.05256 R20 2.05032 0.00000 0.00000 0.00000 0.00000 2.05032 R21 2.05198 0.00000 0.00000 0.00000 -0.00001 2.05197 R22 2.05238 0.00000 0.00000 0.00000 0.00000 2.05237 R23 2.05016 0.00000 0.00000 0.00000 0.00000 2.05016 A1 2.06239 0.00000 0.00000 0.00001 0.00002 2.06240 A2 1.55267 0.00000 0.00048 -0.00030 0.00018 1.55285 A3 1.54146 0.00000 -0.00006 -0.00014 -0.00020 1.54126 A4 1.92249 0.00000 0.00011 -0.00023 -0.00012 1.92237 A5 2.23665 0.00000 -0.00009 -0.00004 -0.00012 2.23653 A6 0.70127 0.00000 0.00007 0.00004 0.00011 0.70138 A7 1.86889 0.00000 -0.00015 -0.00016 -0.00031 1.86858 A8 1.57599 0.00000 0.00007 0.00011 0.00018 1.57617 A9 2.19055 0.00000 0.00003 -0.00025 -0.00021 2.19033 A10 1.53991 0.00000 -0.00026 0.00028 0.00003 1.53994 A11 2.10604 0.00001 0.00005 0.00003 0.00008 2.10612 A12 2.09960 -0.00001 -0.00007 0.00000 -0.00007 2.09953 A13 2.07753 -0.00001 0.00002 -0.00004 -0.00002 2.07751 A14 1.46698 0.00000 0.00015 0.00027 0.00042 1.46740 A15 1.77422 0.00000 0.00021 -0.00037 -0.00016 1.77406 A16 1.06400 0.00000 0.00001 0.00035 0.00036 1.06435 A17 2.12805 0.00000 -0.00004 -0.00001 -0.00005 2.12800 A18 2.10558 0.00000 0.00000 0.00003 0.00003 2.10561 A19 2.04897 0.00000 0.00004 -0.00002 0.00002 2.04899 A20 1.92564 0.00000 -0.00005 -0.00009 -0.00014 1.92551 A21 1.70944 0.00000 -0.00001 -0.00004 -0.00005 1.70938 A22 2.03972 0.00000 0.00000 -0.00003 -0.00003 2.03969 A23 2.08362 0.00000 -0.00001 0.00003 0.00001 2.08363 A24 2.15885 0.00000 0.00001 0.00000 0.00001 2.15886 A25 2.03958 0.00000 0.00000 0.00002 0.00002 2.03960 A26 2.15621 -0.00001 -0.00002 -0.00003 -0.00004 2.15617 A27 2.08682 0.00000 0.00001 0.00001 0.00002 2.08684 A28 2.13262 0.00000 -0.00001 0.00000 -0.00001 2.13260 A29 2.04597 0.00000 -0.00001 0.00000 -0.00001 2.04596 A30 2.10369 0.00000 0.00002 0.00000 0.00002 2.10371 A31 2.10335 0.00000 -0.00003 -0.00002 -0.00005 2.10330 A32 2.07640 0.00000 0.00001 0.00000 0.00001 2.07641 A33 2.10329 0.00000 0.00001 0.00002 0.00004 2.10333 A34 2.14001 0.00000 0.00000 0.00000 0.00000 2.14001 A35 2.10786 0.00000 -0.00001 0.00001 0.00000 2.10786 A36 2.03514 0.00000 0.00001 0.00000 0.00000 2.03514 A37 2.10756 0.00000 0.00002 0.00001 0.00003 2.10758 A38 2.14148 0.00000 -0.00002 -0.00001 -0.00003 2.14144 A39 2.03402 0.00000 0.00001 0.00000 0.00001 2.03402 D1 1.49931 -0.00001 -0.00088 0.00052 -0.00037 1.49895 D2 -0.60587 0.00000 -0.00090 0.00055 -0.00036 -0.60623 D3 -1.52049 -0.00001 -0.00003 -0.00004 -0.00006 -1.52056 D4 2.65751 0.00000 -0.00005 0.00000 -0.00005 2.65745 D5 -1.68846 0.00000 -0.00083 0.00061 -0.00022 -1.68868 D6 -2.89614 0.00000 -0.00063 0.00046 -0.00017 -2.89631 D7 -0.61904 0.00000 -0.00064 0.00039 -0.00025 -0.61929 D8 1.19000 0.00000 -0.00105 0.00076 -0.00029 1.18971 D9 -2.81608 0.00000 -0.00107 0.00069 -0.00038 -2.81646 D10 1.34504 0.00000 0.00003 0.00004 0.00008 1.34512 D11 -2.66104 0.00000 0.00002 -0.00002 -0.00001 -2.66105 D12 2.37178 0.00001 -0.00092 0.00063 -0.00029 2.37149 D13 0.02097 0.00000 -0.00002 0.00005 0.00003 0.02100 D14 3.12481 0.00000 -0.00003 0.00011 0.00008 3.12490 D15 -3.11424 0.00000 0.00007 0.00007 0.00014 -3.11410 D16 -0.01040 0.00000 0.00006 0.00014 0.00019 -0.01021 D17 1.43995 0.00000 -0.00002 0.00001 -0.00001 1.43994 D18 -1.71993 0.00000 -0.00001 -0.00002 -0.00003 -1.71995 D19 1.25721 0.00001 0.00032 -0.00015 0.00017 1.25739 D20 -1.90266 0.00001 0.00033 -0.00018 0.00015 -1.90251 D21 0.05314 0.00000 0.00007 0.00006 0.00013 0.05327 D22 -3.10673 0.00000 0.00008 0.00003 0.00010 -3.10663 D23 -3.09475 0.00000 -0.00001 0.00003 0.00001 -3.09473 D24 0.02856 0.00000 -0.00001 0.00000 -0.00001 0.02856 D25 -2.15250 0.00000 0.00003 0.00004 0.00007 -2.15244 D26 0.94286 0.00000 0.00005 0.00001 0.00006 0.94292 D27 -0.15007 0.00000 -0.00009 -0.00012 -0.00021 -0.15028 D28 2.94530 0.00000 -0.00007 -0.00015 -0.00021 2.94508 D29 3.02811 0.00000 -0.00007 -0.00018 -0.00026 3.02785 D30 -0.15971 0.00000 -0.00006 -0.00021 -0.00027 -0.15998 D31 -0.88052 0.00000 0.00006 -0.00001 0.00005 -0.88046 D32 2.29779 0.00000 0.00007 -0.00004 0.00004 2.29783 D33 0.20381 0.00000 0.00013 0.00010 0.00024 0.20405 D34 -2.90107 0.00000 0.00014 0.00007 0.00022 -2.90085 D35 -2.88937 0.00000 0.00012 0.00013 0.00025 -2.88912 D36 0.28894 0.00000 0.00013 0.00010 0.00023 0.28917 D37 -2.07354 0.00000 0.00008 0.00006 0.00014 -2.07340 D38 1.04755 0.00000 0.00008 0.00005 0.00013 1.04768 D39 -3.05415 0.00000 0.00000 -0.00007 -0.00007 -3.05422 D40 0.06695 0.00000 -0.00001 -0.00007 -0.00008 0.06686 D41 0.03788 0.00000 0.00001 -0.00010 -0.00008 0.03780 D42 -3.12421 0.00000 0.00001 -0.00010 -0.00009 -3.12430 D43 -0.14226 0.00000 -0.00009 -0.00001 -0.00010 -0.14236 D44 3.04493 0.00000 -0.00009 -0.00003 -0.00012 3.04481 D45 2.96415 0.00000 -0.00009 0.00001 -0.00008 2.96407 D46 -0.13185 0.00000 -0.00010 0.00000 -0.00010 -0.13195 D47 -3.11141 0.00000 0.00001 0.00001 0.00002 -3.11139 D48 0.04847 0.00000 0.00002 0.00001 0.00003 0.04850 D49 0.06784 0.00000 0.00002 -0.00001 0.00000 0.06784 D50 -3.05547 0.00000 0.00002 -0.00001 0.00001 -3.05546 D51 0.01284 0.00000 -0.00001 -0.00007 -0.00009 0.01275 D52 -3.11019 0.00000 -0.00002 -0.00004 -0.00007 -3.11026 D53 3.10735 0.00000 -0.00001 -0.00006 -0.00007 3.10729 D54 -0.01567 0.00000 -0.00002 -0.00003 -0.00005 -0.01572 Item Value Threshold Converged? Maximum Force 0.000018 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.001697 0.001800 YES RMS Displacement 0.000288 0.001200 YES Predicted change in Energy=-8.895411D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4671 -DE/DX = 0.0 ! ! R2 R(1,3) 1.4668 -DE/DX = 0.0 ! ! R3 R(1,4) 3.3292 -DE/DX = 0.0 ! ! R4 R(1,5) 3.1956 -DE/DX = 0.0 ! ! R5 R(1,6) 3.7538 -DE/DX = 0.0 ! ! R6 R(2,4) 3.9952 -DE/DX = 0.0 ! ! R7 R(2,5) 3.4451 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3567 -DE/DX = 0.0 ! ! R9 R(4,9) 1.4504 -DE/DX = 0.0 ! ! R10 R(4,10) 1.0865 -DE/DX = 0.0 ! ! R11 R(5,6) 1.4626 -DE/DX = 0.0 ! ! R12 R(5,11) 1.0868 -DE/DX = 0.0 ! ! R13 R(6,7) 1.4959 -DE/DX = 0.0 ! ! R14 R(6,14) 1.3526 -DE/DX = 0.0 ! ! R15 R(7,8) 1.4619 -DE/DX = 0.0 ! ! R16 R(7,17) 1.3524 -DE/DX = 0.0 ! ! R17 R(8,9) 1.3527 -DE/DX = 0.0 ! ! R18 R(8,12) 1.0872 -DE/DX = 0.0 ! ! R19 R(9,13) 1.0862 -DE/DX = 0.0 ! ! R20 R(14,15) 1.085 -DE/DX = 0.0 ! ! R21 R(14,16) 1.0859 -DE/DX = 0.0 ! ! R22 R(17,18) 1.0861 -DE/DX = 0.0 ! ! R23 R(17,19) 1.0849 -DE/DX = 0.0 ! ! A1 A(2,1,3) 118.166 -DE/DX = 0.0 ! ! A2 A(2,1,6) 88.9617 -DE/DX = 0.0 ! ! A3 A(3,1,4) 88.3194 -DE/DX = 0.0 ! ! A4 A(3,1,5) 110.1507 -DE/DX = 0.0 ! ! A5 A(3,1,6) 128.1503 -DE/DX = 0.0 ! ! A6 A(4,1,6) 40.1798 -DE/DX = 0.0 ! ! A7 A(1,4,9) 107.0794 -DE/DX = 0.0 ! ! A8 A(1,4,10) 90.2976 -DE/DX = 0.0 ! ! A9 A(2,4,9) 125.5091 -DE/DX = 0.0 ! ! A10 A(2,4,10) 88.2304 -DE/DX = 0.0 ! ! A11 A(5,4,9) 120.6674 -DE/DX = 0.0 ! ! A12 A(5,4,10) 120.2981 -DE/DX = 0.0 ! ! A13 A(9,4,10) 119.0335 -DE/DX = 0.0 ! ! A14 A(1,5,11) 84.0517 -DE/DX = 0.0 ! ! A15 A(2,5,6) 101.6552 -DE/DX = 0.0 ! ! A16 A(2,5,11) 60.9625 -DE/DX = 0.0 ! ! A17 A(4,5,6) 121.9284 -DE/DX = 0.0 ! ! A18 A(4,5,11) 120.6406 -DE/DX = 0.0 ! ! A19 A(6,5,11) 117.3974 -DE/DX = 0.0 ! ! A20 A(1,6,7) 110.3311 -DE/DX = 0.0 ! ! A21 A(1,6,14) 97.9436 -DE/DX = 0.0 ! ! A22 A(5,6,7) 116.8673 -DE/DX = 0.0 ! ! A23 A(5,6,14) 119.3827 -DE/DX = 0.0 ! ! A24 A(7,6,14) 123.6928 -DE/DX = 0.0 ! ! A25 A(6,7,8) 116.8593 -DE/DX = 0.0 ! ! A26 A(6,7,17) 123.5417 -DE/DX = 0.0 ! ! A27 A(8,7,17) 119.566 -DE/DX = 0.0 ! ! A28 A(7,8,9) 122.1899 -DE/DX = 0.0 ! ! A29 A(7,8,12) 117.2253 -DE/DX = 0.0 ! ! A30 A(9,8,12) 120.5327 -DE/DX = 0.0 ! ! A31 A(4,9,8) 120.5132 -DE/DX = 0.0 ! ! A32 A(4,9,13) 118.9687 -DE/DX = 0.0 ! ! A33 A(8,9,13) 120.5097 -DE/DX = 0.0 ! ! A34 A(6,14,15) 122.6138 -DE/DX = 0.0 ! ! A35 A(6,14,16) 120.7716 -DE/DX = 0.0 ! ! A36 A(15,14,16) 116.6049 -DE/DX = 0.0 ! ! A37 A(7,17,18) 120.7541 -DE/DX = 0.0 ! ! A38 A(7,17,19) 122.6976 -DE/DX = 0.0 ! ! A39 A(18,17,19) 116.5406 -DE/DX = 0.0 ! ! D1 D(3,1,4,9) 85.9043 -DE/DX = 0.0 ! ! D2 D(3,1,4,10) -34.7139 -DE/DX = 0.0 ! ! D3 D(6,1,4,9) -87.1179 -DE/DX = 0.0 ! ! D4 D(6,1,4,10) 152.2639 -DE/DX = 0.0 ! ! D5 D(3,1,5,11) -96.7419 -DE/DX = 0.0 ! ! D6 D(2,1,6,7) -165.9367 -DE/DX = 0.0 ! ! D7 D(2,1,6,14) -35.4682 -DE/DX = 0.0 ! ! D8 D(3,1,6,7) 68.1821 -DE/DX = 0.0 ! ! D9 D(3,1,6,14) -161.3494 -DE/DX = 0.0 ! ! D10 D(4,1,6,7) 77.065 -DE/DX = 0.0 ! ! D11 D(4,1,6,14) -152.4664 -DE/DX = 0.0 ! ! D12 D(1,2,4,5) 135.893 -DE/DX = 0.0 ! ! D13 D(9,4,5,6) 1.2018 -DE/DX = 0.0 ! ! D14 D(9,4,5,11) 179.0387 -DE/DX = 0.0 ! ! D15 D(10,4,5,6) -178.4327 -DE/DX = 0.0 ! ! D16 D(10,4,5,11) -0.5958 -DE/DX = 0.0 ! ! D17 D(1,4,9,8) 82.503 -DE/DX = 0.0 ! ! D18 D(1,4,9,13) -98.5445 -DE/DX = 0.0 ! ! D19 D(2,4,9,8) 72.033 -DE/DX = 0.0 ! ! D20 D(2,4,9,13) -109.0145 -DE/DX = 0.0 ! ! D21 D(5,4,9,8) 3.0449 -DE/DX = 0.0 ! ! D22 D(5,4,9,13) -178.0025 -DE/DX = 0.0 ! ! D23 D(10,4,9,8) -177.316 -DE/DX = 0.0 ! ! D24 D(10,4,9,13) 1.6365 -DE/DX = 0.0 ! ! D25 D(2,5,6,7) -123.3294 -DE/DX = 0.0 ! ! D26 D(2,5,6,14) 54.022 -DE/DX = 0.0 ! ! D27 D(4,5,6,7) -8.5984 -DE/DX = 0.0 ! ! D28 D(4,5,6,14) 168.753 -DE/DX = 0.0 ! ! D29 D(11,5,6,7) 173.4978 -DE/DX = 0.0 ! ! D30 D(11,5,6,14) -9.1508 -DE/DX = 0.0 ! ! D31 D(1,6,7,8) -50.4499 -DE/DX = 0.0 ! ! D32 D(1,6,7,17) 131.6538 -DE/DX = 0.0 ! ! D33 D(5,6,7,8) 11.6774 -DE/DX = 0.0 ! ! D34 D(5,6,7,17) -166.2189 -DE/DX = 0.0 ! ! D35 D(14,6,7,8) -165.5486 -DE/DX = 0.0 ! ! D36 D(14,6,7,17) 16.5551 -DE/DX = 0.0 ! ! D37 D(1,6,14,15) -118.805 -DE/DX = 0.0 ! ! D38 D(1,6,14,16) 60.0204 -DE/DX = 0.0 ! ! D39 D(5,6,14,15) -174.9897 -DE/DX = 0.0 ! ! D40 D(5,6,14,16) 3.8357 -DE/DX = 0.0 ! ! D41 D(7,6,14,15) 2.1704 -DE/DX = 0.0 ! ! D42 D(7,6,14,16) -179.0042 -DE/DX = 0.0 ! ! D43 D(6,7,8,9) -8.151 -DE/DX = 0.0 ! ! D44 D(6,7,8,12) 174.4615 -DE/DX = 0.0 ! ! D45 D(17,7,8,9) 169.8331 -DE/DX = 0.0 ! ! D46 D(17,7,8,12) -7.5543 -DE/DX = 0.0 ! ! D47 D(6,7,17,18) -178.2706 -DE/DX = 0.0 ! ! D48 D(6,7,17,19) 2.777 -DE/DX = 0.0 ! ! D49 D(8,7,17,18) 3.8871 -DE/DX = 0.0 ! ! D50 D(8,7,17,19) -175.0653 -DE/DX = 0.0 ! ! D51 D(7,8,9,4) 0.7355 -DE/DX = 0.0 ! ! D52 D(7,8,9,13) -178.2008 -DE/DX = 0.0 ! ! D53 D(12,8,9,4) 178.0383 -DE/DX = 0.0 ! ! D54 D(12,8,9,13) -0.898 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.148216 0.483341 -0.857754 2 8 0 -2.342816 1.913964 -0.597034 3 8 0 -3.208088 -0.445171 -0.450163 4 6 0 -0.300398 -0.676179 1.657116 5 6 0 0.154345 0.566176 1.356601 6 6 0 1.332792 0.776204 0.516235 7 6 0 2.135112 -0.435642 0.161865 8 6 0 1.534972 -1.735122 0.458843 9 6 0 0.390477 -1.854722 1.170000 10 1 0 -1.193475 -0.801268 2.263108 11 1 0 -0.372475 1.449060 1.708847 12 1 0 2.070089 -2.619062 0.120735 13 1 0 -0.016053 -2.835389 1.399744 14 6 0 1.609770 2.019190 0.060277 15 1 0 2.422470 2.221427 -0.629512 16 1 0 1.004416 2.868982 0.361094 17 6 0 3.377617 -0.380159 -0.369264 18 1 0 3.908881 -1.289232 -0.635527 19 1 0 3.902075 0.554620 -0.537009 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.467149 0.000000 3 O 1.466832 2.517099 0.000000 4 C 3.329188 3.995186 3.598424 0.000000 5 C 3.195624 3.445147 3.948819 1.356668 0.000000 6 C 3.753801 4.005491 4.800549 2.465428 1.462554 7 C 4.497894 5.113552 5.378146 2.867986 2.520808 8 C 4.496763 5.428439 4.998689 2.434297 2.829854 9 C 4.002910 4.979588 4.190636 1.450363 2.439534 10 H 3.507353 4.107783 3.398133 1.086490 2.123270 11 H 3.267003 3.068463 4.036104 2.127091 1.086784 12 H 5.326954 6.366887 5.736800 3.428479 3.917037 13 H 4.544929 5.653079 4.395951 2.193007 3.406104 14 C 4.162219 4.008250 5.435566 3.669285 2.431043 15 H 4.895324 4.775305 6.232663 4.586807 3.439315 16 H 4.137144 3.610268 5.420972 3.993793 2.648881 17 C 5.614186 6.167515 6.586523 4.209708 3.776724 18 H 6.315047 7.024647 7.169243 4.832192 4.637635 19 H 6.059206 6.391408 7.180637 4.897942 4.198973 6 7 8 9 10 6 C 0.000000 7 C 1.495950 0.000000 8 C 2.520105 1.461852 0.000000 9 C 2.870041 2.464524 1.352745 0.000000 10 H 3.452826 3.953277 3.401746 2.193981 0.000000 11 H 2.187005 3.497606 3.916616 3.433283 2.458704 12 H 3.496835 2.184775 1.087206 2.122797 4.306389 13 H 3.955196 3.452339 2.121689 1.086166 2.503871 14 C 1.352638 2.512470 3.776150 4.210149 4.545947 15 H 2.142149 2.787268 4.198386 4.897165 5.529827 16 H 2.124057 3.498386 4.635603 4.831628 4.681786 17 C 2.510497 1.352404 2.432494 3.669697 5.291654 18 H 3.496973 2.123843 2.651775 3.994856 5.888483 19 H 2.785613 2.142709 3.440613 4.588043 5.970236 11 12 13 14 15 11 H 0.000000 12 H 5.003782 0.000000 13 H 4.310347 2.456552 0.000000 14 C 2.640478 4.661430 5.291920 0.000000 15 H 3.725075 4.910944 5.969561 1.084984 0.000000 16 H 2.393417 5.595718 5.887275 1.085859 1.847025 17 C 4.661307 2.638639 4.546927 3.011091 2.783574 18 H 5.596815 2.391974 4.683806 4.088485 3.812372 19 H 4.910771 3.723044 5.531266 2.785028 2.230703 16 17 18 19 16 H 0.000000 17 C 4.089306 0.000000 18 H 5.169131 1.086071 0.000000 19 H 3.815664 1.084900 1.846494 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 16 0 2.252108 -0.151566 -0.620350 2 8 0 2.677444 -1.358915 0.096536 3 8 0 3.029849 1.077320 -0.429159 4 6 0 -0.169422 1.212362 1.212512 5 6 0 -0.317924 -0.134525 1.278770 6 6 0 -1.280492 -0.848728 0.440652 7 6 0 -2.235733 -0.014596 -0.352825 8 6 0 -1.957178 1.418566 -0.426760 9 6 0 -0.988839 2.003680 0.314778 10 1 0 0.571714 1.713103 1.829306 11 1 0 0.306941 -0.728785 1.940206 12 1 0 -2.592567 2.015915 -1.075968 13 1 0 -0.824389 3.075922 0.259915 14 6 0 -1.231723 -2.198994 0.377157 15 1 0 -1.866461 -2.776504 -0.286755 16 1 0 -0.529020 -2.758811 0.986995 17 6 0 -3.340585 -0.511533 -0.953949 18 1 0 -3.988805 0.130707 -1.542921 19 1 0 -3.638115 -1.551140 -0.866204 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5378642 0.6016564 0.5059214 ********************************************************************** 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 -- -89.06371 -19.18941 -19.18921 -10.21448 -10.21395 Alpha occ. eigenvalues -- -10.20669 -10.20533 -10.20340 -10.20182 -10.19617 Alpha occ. eigenvalues -- -10.19566 -8.10294 -6.06678 -6.06669 -6.06135 Alpha occ. eigenvalues -- -1.11655 -1.02476 -0.86646 -0.78919 -0.78087 Alpha occ. eigenvalues -- -0.70834 -0.65535 -0.62551 -0.59965 -0.57306 Alpha occ. eigenvalues -- -0.51069 -0.49075 -0.47644 -0.47137 -0.47032 Alpha occ. eigenvalues -- -0.46759 -0.43407 -0.42764 -0.41664 -0.39674 Alpha occ. eigenvalues -- -0.38294 -0.35932 -0.34769 -0.34172 -0.33361 Alpha occ. eigenvalues -- -0.31294 -0.29539 -0.28976 -0.20303 Alpha virt. eigenvalues -- -0.11162 -0.07934 0.01295 0.03045 0.06503 Alpha virt. eigenvalues -- 0.08583 0.09382 0.10741 0.11597 0.14789 Alpha virt. eigenvalues -- 0.15829 0.16143 0.17496 0.18974 0.19810 Alpha virt. eigenvalues -- 0.23251 0.25497 0.28409 0.31339 0.31842 Alpha virt. eigenvalues -- 0.32378 0.34331 0.34548 0.39511 0.40814 Alpha virt. eigenvalues -- 0.47336 0.47498 0.49110 0.51259 0.51632 Alpha virt. eigenvalues -- 0.55562 0.56715 0.57685 0.58495 0.60781 Alpha virt. eigenvalues -- 0.62241 0.62788 0.63648 0.65715 0.65867 Alpha virt. eigenvalues -- 0.66794 0.67258 0.67800 0.68168 0.72982 Alpha virt. eigenvalues -- 0.77874 0.78827 0.79393 0.80493 0.81532 Alpha virt. eigenvalues -- 0.82429 0.82874 0.84116 0.85649 0.89542 Alpha virt. eigenvalues -- 0.91947 0.93282 0.94232 0.95670 0.96446 Alpha virt. eigenvalues -- 0.96664 0.97742 1.01356 1.02274 1.04133 Alpha virt. eigenvalues -- 1.04979 1.06623 1.08522 1.11063 1.13440 Alpha virt. eigenvalues -- 1.17936 1.19022 1.21194 1.26651 1.26935 Alpha virt. eigenvalues -- 1.30202 1.32066 1.37040 1.37624 1.44351 Alpha virt. eigenvalues -- 1.47229 1.47775 1.49599 1.52281 1.53231 Alpha virt. eigenvalues -- 1.64419 1.69463 1.71334 1.72037 1.76054 Alpha virt. eigenvalues -- 1.76766 1.77789 1.78988 1.82725 1.84146 Alpha virt. eigenvalues -- 1.87027 1.87990 1.91038 1.95596 1.96457 Alpha virt. eigenvalues -- 1.97464 1.99727 2.03852 2.04965 2.07235 Alpha virt. eigenvalues -- 2.12743 2.16352 2.18760 2.19919 2.20845 Alpha virt. eigenvalues -- 2.25905 2.28292 2.30874 2.33696 2.35911 Alpha virt. eigenvalues -- 2.36857 2.48028 2.55001 2.59266 2.60174 Alpha virt. eigenvalues -- 2.65647 2.67322 2.69258 2.77313 2.78184 Alpha virt. eigenvalues -- 2.81201 2.82142 2.93043 3.15324 3.34578 Alpha virt. eigenvalues -- 3.61431 3.63302 3.91390 4.06515 4.10744 Alpha virt. eigenvalues -- 4.13566 4.16801 4.19256 4.36317 4.40083 Alpha virt. eigenvalues -- 4.69020 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 14.666039 0.246539 0.251924 0.007946 0.011119 0.000181 2 O 0.246539 8.234585 -0.038593 -0.001370 -0.000277 -0.000688 3 O 0.251924 -0.038593 8.224203 -0.000079 -0.001685 0.000037 4 C 0.007946 -0.001370 -0.000079 4.940262 0.549795 -0.018146 5 C 0.011119 -0.000277 -0.001685 0.549795 5.097978 0.391611 6 C 0.000181 -0.000688 0.000037 -0.018146 0.391611 4.649450 7 C 0.000077 0.000004 -0.000001 -0.032665 -0.014104 0.397983 8 C 0.000113 0.000000 0.000008 -0.022750 -0.059281 -0.013263 9 C -0.000396 0.000028 -0.000076 0.434893 -0.025459 -0.032058 10 H 0.000222 -0.000064 0.000550 0.360147 -0.039028 0.003578 11 H 0.000166 0.001742 -0.000104 -0.044708 0.360403 -0.039057 12 H -0.000001 0.000000 0.000000 0.004781 0.000223 0.004470 13 H 0.000020 0.000000 -0.000007 -0.041938 0.004572 0.000611 14 C 0.000552 0.000295 0.000006 0.007906 -0.083045 0.584902 15 H -0.000005 0.000003 0.000000 -0.000277 0.005358 -0.015332 16 H 0.000176 0.000289 0.000000 0.000227 -0.008093 -0.021246 17 C -0.000014 0.000000 0.000000 -0.000597 0.011454 -0.063697 18 H 0.000000 0.000000 0.000000 0.000022 -0.000193 0.004359 19 H 0.000000 0.000000 0.000000 0.000017 -0.000076 -0.009587 7 8 9 10 11 12 1 S 0.000077 0.000113 -0.000396 0.000222 0.000166 -0.000001 2 O 0.000004 0.000000 0.000028 -0.000064 0.001742 0.000000 3 O -0.000001 0.000008 -0.000076 0.000550 -0.000104 0.000000 4 C -0.032665 -0.022750 0.434893 0.360147 -0.044708 0.004781 5 C -0.014104 -0.059281 -0.025459 -0.039028 0.360403 0.000223 6 C 0.397983 -0.013263 -0.032058 0.003578 -0.039057 0.004470 7 C 4.627817 0.403428 -0.016146 0.000643 0.004174 -0.041232 8 C 0.403428 5.031428 0.575921 0.004391 0.000210 0.356908 9 C -0.016146 0.575921 4.909839 -0.039520 0.004498 -0.043393 10 H 0.000643 0.004391 -0.039520 0.567524 -0.005711 -0.000172 11 H 0.004174 0.000210 0.004498 -0.005711 0.566764 0.000016 12 H -0.041232 0.356908 -0.043393 -0.000172 0.000016 0.590441 13 H 0.003641 -0.036740 0.359510 -0.004348 -0.000166 -0.006164 14 C -0.061848 0.011199 -0.000501 -0.000208 -0.008831 -0.000120 15 H -0.009585 -0.000097 0.000019 0.000003 0.000034 -0.000009 16 H 0.004191 -0.000182 0.000017 -0.000016 0.006672 0.000002 17 C 0.585701 -0.080870 0.008189 0.000006 -0.000111 -0.009723 18 H -0.021324 -0.008299 0.000198 0.000000 0.000002 0.007220 19 H -0.014303 0.005226 -0.000270 0.000000 -0.000009 0.000032 13 14 15 16 17 18 1 S 0.000020 0.000552 -0.000005 0.000176 -0.000014 0.000000 2 O 0.000000 0.000295 0.000003 0.000289 0.000000 0.000000 3 O -0.000007 0.000006 0.000000 0.000000 0.000000 0.000000 4 C -0.041938 0.007906 -0.000277 0.000227 -0.000597 0.000022 5 C 0.004572 -0.083045 0.005358 -0.008093 0.011454 -0.000193 6 C 0.000611 0.584902 -0.015332 -0.021246 -0.063697 0.004359 7 C 0.003641 -0.061848 -0.009585 0.004191 0.585701 -0.021324 8 C -0.036740 0.011199 -0.000097 -0.000182 -0.080870 -0.008299 9 C 0.359510 -0.000501 0.000019 0.000017 0.008189 0.000198 10 H -0.004348 -0.000208 0.000003 -0.000016 0.000006 0.000000 11 H -0.000166 -0.008831 0.000034 0.006672 -0.000111 0.000002 12 H -0.006164 -0.000120 -0.000009 0.000002 -0.009723 0.007220 13 H 0.579339 0.000007 0.000000 0.000000 -0.000211 -0.000017 14 C 0.000007 5.296581 0.344970 0.356042 -0.032467 0.000159 15 H 0.000000 0.344970 0.550351 -0.038159 0.006485 -0.000124 16 H 0.000000 0.356042 -0.038159 0.538480 0.000155 0.000003 17 C -0.000211 -0.032467 0.006485 0.000155 5.303347 0.354200 18 H -0.000017 0.000159 -0.000124 0.000003 0.354200 0.551613 19 H 0.000003 0.006379 0.004762 -0.000118 0.345426 -0.039153 19 1 S 0.000000 2 O 0.000000 3 O 0.000000 4 C 0.000017 5 C -0.000076 6 C -0.009587 7 C -0.014303 8 C 0.005226 9 C -0.000270 10 H 0.000000 11 H -0.000009 12 H 0.000032 13 H 0.000003 14 C 0.006379 15 H 0.004762 16 H -0.000118 17 C 0.345426 18 H -0.039153 19 H 0.550266 Mulliken charges: 1 1 S 0.815342 2 O -0.442494 3 O -0.436184 4 C -0.143465 5 C -0.201272 6 C 0.175892 7 C 0.183548 8 C -0.167351 9 C -0.135294 10 H 0.152002 11 H 0.154016 12 H 0.136722 13 H 0.141888 14 C -0.421979 15 H 0.151604 16 H 0.161560 17 C -0.427275 18 H 0.151334 19 H 0.151408 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.815342 2 O -0.442494 3 O -0.436184 4 C 0.008536 5 C -0.047256 6 C 0.175892 7 C 0.183548 8 C -0.030629 9 C 0.006593 14 C -0.108814 17 C -0.124534 Electronic spatial extent (au): = 2250.6401 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.6840 Y= 0.1166 Z= -0.7282 Tot= 2.7834 Quadrupole moment (field-independent basis, Debye-Ang): XX= -76.4777 YY= -67.6943 ZZ= -67.7537 XY= -0.0441 XZ= 1.9110 YZ= 0.8603 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.8358 YY= 2.9476 ZZ= 2.8882 XY= -0.0441 XZ= 1.9110 YZ= 0.8603 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -6.9170 YYY= 2.4107 ZZZ= -4.1322 XYY= -7.9213 XXY= -5.6968 XXZ= -21.7885 XZZ= 18.6261 YZZ= -0.6489 YYZ= 0.0192 XYZ= 6.0541 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1949.6942 YYYY= -679.4954 ZZZZ= -303.5852 XXXY= -13.9544 XXXZ= 18.6642 YYYX= 7.1710 YYYZ= -0.1392 ZZZX= -6.2132 ZZZY= -4.2638 XXYY= -453.4919 XXZZ= -348.2358 YYZZ= -168.1629 XXYZ= 8.2738 YYXZ= 12.7993 ZZXY= -6.4922 N-N= 6.481756160245D+02 E-N=-3.312478130352D+03 KE= 8.524502507090D+02 1|1| IMPERIAL COLLEGE-CHWS-280|FOpt|RB3LYP|6-31G(d)|C8H8O2S1|MDF14|16- Nov-2016|0||# opt=noeigen freq b3lyp/6-31g(d) geom=connectivity integr al=grid=ultrafine||Title Card Required||0,1|S,-2.1482155783,0.48334106 37,-0.8577540385|O,-2.342816393,1.9139643936,-0.5970339922|O,-3.208088 1616,-0.4451708674,-0.450163103|C,-0.3003978251,-0.6761794603,1.657116 4919|C,0.1543445864,0.5661762195,1.3566010189|C,1.3327915802,0.7762038 71,0.5162350074|C,2.1351118884,-0.4356417693,0.1618647678|C,1.53497218 48,-1.7351217686,0.4588432885|C,0.3904767771,-1.8547221519,1.170000385 6|H,-1.193475383,-0.8012678633,2.2631076792|H,-0.372475253,1.449060192 8,1.7088465723|H,2.0700888127,-2.6190617559,0.1207354297|H,-0.01605338 45,-2.8353892624,1.3997435107|C,1.6097695417,2.0191902651,0.060276864| H,2.4224697792,2.2214266429,-0.6295115384|H,1.0044162442,2.8689821269, 0.3610936663|C,3.3776169674,-0.3801591713,-0.3692643465|H,3.9088811289 ,-1.2892317821,-0.6355270704|H,3.9020754877,0.554620077,-0.5370085936| |Version=EM64W-G09RevD.01|State=1-A|HF=-858.1983863|RMSD=5.383e-009|RM SF=8.542e-006|Dipole=1.0376084,-0.3393902,-0.0860429|Quadrupole=-3.645 4798,1.7498493,1.8956305,0.7545124,-2.4475294,-0.1264984|PG=C01 [X(C8H 8O2S1)]||@ There was a great rattling of the words for the fewness of ideas. -- Charles Baxter in Gryphon Job cpu time: 0 days 1 hours 8 minutes 0.0 seconds. File lengths (MBytes): RWF= 18 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Wed Nov 16 16:43:08 2016. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 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; 1/10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "H:\Trans_states_complab\tut_ex3_xyl_chel\extra_endo_reactants_B3LYPmin.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. S,0,-2.1482155783,0.4833410637,-0.8577540385 O,0,-2.342816393,1.9139643936,-0.5970339922 O,0,-3.2080881616,-0.4451708674,-0.450163103 C,0,-0.3003978251,-0.6761794603,1.6571164919 C,0,0.1543445864,0.5661762195,1.3566010189 C,0,1.3327915802,0.776203871,0.5162350074 C,0,2.1351118884,-0.4356417693,0.1618647678 C,0,1.5349721848,-1.7351217686,0.4588432885 C,0,0.3904767771,-1.8547221519,1.1700003856 H,0,-1.193475383,-0.8012678633,2.2631076792 H,0,-0.372475253,1.4490601928,1.7088465723 H,0,2.0700888127,-2.6190617559,0.1207354297 H,0,-0.0160533845,-2.8353892624,1.3997435107 C,0,1.6097695417,2.0191902651,0.060276864 H,0,2.4224697792,2.2214266429,-0.6295115384 H,0,1.0044162442,2.8689821269,0.3610936663 C,0,3.3776169674,-0.3801591713,-0.3692643465 H,0,3.9088811289,-1.2892317821,-0.6355270704 H,0,3.9020754877,0.554620077,-0.5370085936 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4671 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.4668 calculate D2E/DX2 analytically ! ! R3 R(1,4) 3.3292 calculate D2E/DX2 analytically ! ! R4 R(1,5) 3.1956 calculate D2E/DX2 analytically ! ! R5 R(1,6) 3.7538 calculate D2E/DX2 analytically ! ! R6 R(2,4) 3.9952 calculate D2E/DX2 analytically ! ! R7 R(2,5) 3.4451 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.3567 calculate D2E/DX2 analytically ! ! R9 R(4,9) 1.4504 calculate D2E/DX2 analytically ! ! R10 R(4,10) 1.0865 calculate D2E/DX2 analytically ! ! R11 R(5,6) 1.4626 calculate D2E/DX2 analytically ! ! R12 R(5,11) 1.0868 calculate D2E/DX2 analytically ! ! R13 R(6,7) 1.4959 calculate D2E/DX2 analytically ! ! R14 R(6,14) 1.3526 calculate D2E/DX2 analytically ! ! R15 R(7,8) 1.4619 calculate D2E/DX2 analytically ! ! R16 R(7,17) 1.3524 calculate D2E/DX2 analytically ! ! R17 R(8,9) 1.3527 calculate D2E/DX2 analytically ! ! R18 R(8,12) 1.0872 calculate D2E/DX2 analytically ! ! R19 R(9,13) 1.0862 calculate D2E/DX2 analytically ! ! R20 R(14,15) 1.085 calculate D2E/DX2 analytically ! ! R21 R(14,16) 1.0859 calculate D2E/DX2 analytically ! ! R22 R(17,18) 1.0861 calculate D2E/DX2 analytically ! ! R23 R(17,19) 1.0849 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 118.166 calculate D2E/DX2 analytically ! ! A2 A(2,1,6) 88.9617 calculate D2E/DX2 analytically ! ! A3 A(3,1,4) 88.3194 calculate D2E/DX2 analytically ! ! A4 A(3,1,5) 110.1507 calculate D2E/DX2 analytically ! ! A5 A(3,1,6) 128.1503 calculate D2E/DX2 analytically ! ! A6 A(4,1,6) 40.1798 calculate D2E/DX2 analytically ! ! A7 A(1,4,9) 107.0794 calculate D2E/DX2 analytically ! ! A8 A(1,4,10) 90.2976 calculate D2E/DX2 analytically ! ! A9 A(2,4,9) 125.5091 calculate D2E/DX2 analytically ! ! A10 A(2,4,10) 88.2304 calculate D2E/DX2 analytically ! ! A11 A(5,4,9) 120.6674 calculate D2E/DX2 analytically ! ! A12 A(5,4,10) 120.2981 calculate D2E/DX2 analytically ! ! A13 A(9,4,10) 119.0335 calculate D2E/DX2 analytically ! ! A14 A(1,5,11) 84.0517 calculate D2E/DX2 analytically ! ! A15 A(2,5,6) 101.6552 calculate D2E/DX2 analytically ! ! A16 A(2,5,11) 60.9625 calculate D2E/DX2 analytically ! ! A17 A(4,5,6) 121.9284 calculate D2E/DX2 analytically ! ! A18 A(4,5,11) 120.6406 calculate D2E/DX2 analytically ! ! A19 A(6,5,11) 117.3974 calculate D2E/DX2 analytically ! ! A20 A(1,6,7) 110.3311 calculate D2E/DX2 analytically ! ! A21 A(1,6,14) 97.9436 calculate D2E/DX2 analytically ! ! A22 A(5,6,7) 116.8673 calculate D2E/DX2 analytically ! ! A23 A(5,6,14) 119.3827 calculate D2E/DX2 analytically ! ! A24 A(7,6,14) 123.6928 calculate D2E/DX2 analytically ! ! A25 A(6,7,8) 116.8593 calculate D2E/DX2 analytically ! ! A26 A(6,7,17) 123.5417 calculate D2E/DX2 analytically ! ! A27 A(8,7,17) 119.566 calculate D2E/DX2 analytically ! ! A28 A(7,8,9) 122.1899 calculate D2E/DX2 analytically ! ! A29 A(7,8,12) 117.2253 calculate D2E/DX2 analytically ! ! A30 A(9,8,12) 120.5327 calculate D2E/DX2 analytically ! ! A31 A(4,9,8) 120.5132 calculate D2E/DX2 analytically ! ! A32 A(4,9,13) 118.9687 calculate D2E/DX2 analytically ! ! A33 A(8,9,13) 120.5097 calculate D2E/DX2 analytically ! ! A34 A(6,14,15) 122.6138 calculate D2E/DX2 analytically ! ! A35 A(6,14,16) 120.7716 calculate D2E/DX2 analytically ! ! A36 A(15,14,16) 116.6049 calculate D2E/DX2 analytically ! ! A37 A(7,17,18) 120.7541 calculate D2E/DX2 analytically ! ! A38 A(7,17,19) 122.6976 calculate D2E/DX2 analytically ! ! A39 A(18,17,19) 116.5406 calculate D2E/DX2 analytically ! ! D1 D(3,1,4,9) 85.9043 calculate D2E/DX2 analytically ! ! D2 D(3,1,4,10) -34.7139 calculate D2E/DX2 analytically ! ! D3 D(6,1,4,9) -87.1179 calculate D2E/DX2 analytically ! ! D4 D(6,1,4,10) 152.2639 calculate D2E/DX2 analytically ! ! D5 D(3,1,5,11) -96.7419 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,7) -165.9367 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,14) -35.4682 calculate D2E/DX2 analytically ! ! D8 D(3,1,6,7) 68.1821 calculate D2E/DX2 analytically ! ! D9 D(3,1,6,14) -161.3494 calculate D2E/DX2 analytically ! ! D10 D(4,1,6,7) 77.065 calculate D2E/DX2 analytically ! ! D11 D(4,1,6,14) -152.4664 calculate D2E/DX2 analytically ! ! D12 D(1,2,4,5) 135.893 calculate D2E/DX2 analytically ! ! D13 D(9,4,5,6) 1.2018 calculate D2E/DX2 analytically ! ! D14 D(9,4,5,11) 179.0387 calculate D2E/DX2 analytically ! ! D15 D(10,4,5,6) -178.4327 calculate D2E/DX2 analytically ! ! D16 D(10,4,5,11) -0.5958 calculate D2E/DX2 analytically ! ! D17 D(1,4,9,8) 82.503 calculate D2E/DX2 analytically ! ! D18 D(1,4,9,13) -98.5445 calculate D2E/DX2 analytically ! ! D19 D(2,4,9,8) 72.033 calculate D2E/DX2 analytically ! ! D20 D(2,4,9,13) -109.0145 calculate D2E/DX2 analytically ! ! D21 D(5,4,9,8) 3.0449 calculate D2E/DX2 analytically ! ! D22 D(5,4,9,13) -178.0025 calculate D2E/DX2 analytically ! ! D23 D(10,4,9,8) -177.316 calculate D2E/DX2 analytically ! ! D24 D(10,4,9,13) 1.6365 calculate D2E/DX2 analytically ! ! D25 D(2,5,6,7) -123.3294 calculate D2E/DX2 analytically ! ! D26 D(2,5,6,14) 54.022 calculate D2E/DX2 analytically ! ! D27 D(4,5,6,7) -8.5984 calculate D2E/DX2 analytically ! ! D28 D(4,5,6,14) 168.753 calculate D2E/DX2 analytically ! ! D29 D(11,5,6,7) 173.4978 calculate D2E/DX2 analytically ! ! D30 D(11,5,6,14) -9.1508 calculate D2E/DX2 analytically ! ! D31 D(1,6,7,8) -50.4499 calculate D2E/DX2 analytically ! ! D32 D(1,6,7,17) 131.6538 calculate D2E/DX2 analytically ! ! D33 D(5,6,7,8) 11.6774 calculate D2E/DX2 analytically ! ! D34 D(5,6,7,17) -166.2189 calculate D2E/DX2 analytically ! ! D35 D(14,6,7,8) -165.5486 calculate D2E/DX2 analytically ! ! D36 D(14,6,7,17) 16.5551 calculate D2E/DX2 analytically ! ! D37 D(1,6,14,15) -118.805 calculate D2E/DX2 analytically ! ! D38 D(1,6,14,16) 60.0204 calculate D2E/DX2 analytically ! ! D39 D(5,6,14,15) -174.9897 calculate D2E/DX2 analytically ! ! D40 D(5,6,14,16) 3.8357 calculate D2E/DX2 analytically ! ! D41 D(7,6,14,15) 2.1704 calculate D2E/DX2 analytically ! ! D42 D(7,6,14,16) -179.0042 calculate D2E/DX2 analytically ! ! D43 D(6,7,8,9) -8.151 calculate D2E/DX2 analytically ! ! D44 D(6,7,8,12) 174.4615 calculate D2E/DX2 analytically ! ! D45 D(17,7,8,9) 169.8331 calculate D2E/DX2 analytically ! ! D46 D(17,7,8,12) -7.5543 calculate D2E/DX2 analytically ! ! D47 D(6,7,17,18) -178.2706 calculate D2E/DX2 analytically ! ! D48 D(6,7,17,19) 2.777 calculate D2E/DX2 analytically ! ! D49 D(8,7,17,18) 3.8871 calculate D2E/DX2 analytically ! ! D50 D(8,7,17,19) -175.0653 calculate D2E/DX2 analytically ! ! D51 D(7,8,9,4) 0.7355 calculate D2E/DX2 analytically ! ! D52 D(7,8,9,13) -178.2008 calculate D2E/DX2 analytically ! ! D53 D(12,8,9,4) 178.0383 calculate D2E/DX2 analytically ! ! D54 D(12,8,9,13) -0.898 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.148216 0.483341 -0.857754 2 8 0 -2.342816 1.913964 -0.597034 3 8 0 -3.208088 -0.445171 -0.450163 4 6 0 -0.300398 -0.676179 1.657116 5 6 0 0.154345 0.566176 1.356601 6 6 0 1.332792 0.776204 0.516235 7 6 0 2.135112 -0.435642 0.161865 8 6 0 1.534972 -1.735122 0.458843 9 6 0 0.390477 -1.854722 1.170000 10 1 0 -1.193475 -0.801268 2.263108 11 1 0 -0.372475 1.449060 1.708847 12 1 0 2.070089 -2.619062 0.120735 13 1 0 -0.016053 -2.835389 1.399744 14 6 0 1.609770 2.019190 0.060277 15 1 0 2.422470 2.221427 -0.629512 16 1 0 1.004416 2.868982 0.361094 17 6 0 3.377617 -0.380159 -0.369264 18 1 0 3.908881 -1.289232 -0.635527 19 1 0 3.902075 0.554620 -0.537009 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.467149 0.000000 3 O 1.466832 2.517099 0.000000 4 C 3.329188 3.995186 3.598424 0.000000 5 C 3.195624 3.445147 3.948819 1.356668 0.000000 6 C 3.753801 4.005491 4.800549 2.465428 1.462554 7 C 4.497894 5.113552 5.378146 2.867986 2.520808 8 C 4.496763 5.428439 4.998689 2.434297 2.829854 9 C 4.002910 4.979588 4.190636 1.450363 2.439534 10 H 3.507353 4.107783 3.398133 1.086490 2.123270 11 H 3.267003 3.068463 4.036104 2.127091 1.086784 12 H 5.326954 6.366887 5.736800 3.428479 3.917037 13 H 4.544929 5.653079 4.395951 2.193007 3.406104 14 C 4.162219 4.008250 5.435566 3.669285 2.431043 15 H 4.895324 4.775305 6.232663 4.586807 3.439315 16 H 4.137144 3.610268 5.420972 3.993793 2.648881 17 C 5.614186 6.167515 6.586523 4.209708 3.776724 18 H 6.315047 7.024647 7.169243 4.832192 4.637635 19 H 6.059206 6.391408 7.180637 4.897942 4.198973 6 7 8 9 10 6 C 0.000000 7 C 1.495950 0.000000 8 C 2.520105 1.461852 0.000000 9 C 2.870041 2.464524 1.352745 0.000000 10 H 3.452826 3.953277 3.401746 2.193981 0.000000 11 H 2.187005 3.497606 3.916616 3.433283 2.458704 12 H 3.496835 2.184775 1.087206 2.122797 4.306389 13 H 3.955196 3.452339 2.121689 1.086166 2.503871 14 C 1.352638 2.512470 3.776150 4.210149 4.545947 15 H 2.142149 2.787268 4.198386 4.897165 5.529827 16 H 2.124057 3.498386 4.635603 4.831628 4.681786 17 C 2.510497 1.352404 2.432494 3.669697 5.291654 18 H 3.496973 2.123843 2.651775 3.994856 5.888483 19 H 2.785613 2.142709 3.440613 4.588043 5.970236 11 12 13 14 15 11 H 0.000000 12 H 5.003782 0.000000 13 H 4.310347 2.456552 0.000000 14 C 2.640478 4.661430 5.291920 0.000000 15 H 3.725075 4.910944 5.969561 1.084984 0.000000 16 H 2.393417 5.595718 5.887275 1.085859 1.847025 17 C 4.661307 2.638639 4.546927 3.011091 2.783574 18 H 5.596815 2.391974 4.683806 4.088485 3.812372 19 H 4.910771 3.723044 5.531266 2.785028 2.230703 16 17 18 19 16 H 0.000000 17 C 4.089306 0.000000 18 H 5.169131 1.086071 0.000000 19 H 3.815664 1.084900 1.846494 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 16 0 2.252108 -0.151566 -0.620350 2 8 0 2.677444 -1.358915 0.096536 3 8 0 3.029849 1.077320 -0.429159 4 6 0 -0.169422 1.212362 1.212512 5 6 0 -0.317924 -0.134525 1.278770 6 6 0 -1.280492 -0.848728 0.440652 7 6 0 -2.235733 -0.014596 -0.352825 8 6 0 -1.957178 1.418566 -0.426760 9 6 0 -0.988839 2.003680 0.314778 10 1 0 0.571714 1.713103 1.829306 11 1 0 0.306941 -0.728785 1.940206 12 1 0 -2.592567 2.015915 -1.075968 13 1 0 -0.824389 3.075922 0.259915 14 6 0 -1.231723 -2.198994 0.377157 15 1 0 -1.866461 -2.776504 -0.286755 16 1 0 -0.529020 -2.758811 0.986995 17 6 0 -3.340585 -0.511533 -0.953949 18 1 0 -3.988805 0.130707 -1.542921 19 1 0 -3.638115 -1.551140 -0.866204 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5378642 0.6016564 0.5059214 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 648.1756160245 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= 5.17D-04 NBF= 185 NBsUse= 185 1.00D-06 EigRej= -1.00D+00 NBFU= 185 Initial guess from the checkpoint file: "H:\Trans_states_complab\tut_ex3_xyl_chel\extra_endo_reactants_B3LYPmin.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) = -858.198386314 A.U. after 1 cycles NFock= 1 Conv=0.59D-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 **** Warning!!: The largest alpha MO coefficient is 0.10803640D+02 **** Warning!!: The smallest alpha delta epsilon is 0.91412745D-01 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=151239610. 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= 2.67D+02 1.07D+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= 7.37D+01 2.27D+00. 57 vectors produced by pass 2 Test12= 1.03D-14 1.67D-09 XBig12= 1.21D+00 2.50D-01. 57 vectors produced by pass 3 Test12= 1.03D-14 1.67D-09 XBig12= 7.86D-03 3.09D-02. 57 vectors produced by pass 4 Test12= 1.03D-14 1.67D-09 XBig12= 1.86D-05 1.21D-03. 45 vectors produced by pass 5 Test12= 1.03D-14 1.67D-09 XBig12= 2.75D-08 2.79D-05. 10 vectors produced by pass 6 Test12= 1.03D-14 1.67D-09 XBig12= 2.18D-11 6.01D-07. 3 vectors produced by pass 7 Test12= 1.03D-14 1.67D-09 XBig12= 1.54D-14 1.31D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 343 with 60 vectors. Isotropic polarizability for W= 0.000000 114.13 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 -- -89.06371 -19.18941 -19.18921 -10.21448 -10.21395 Alpha occ. eigenvalues -- -10.20669 -10.20533 -10.20340 -10.20182 -10.19617 Alpha occ. eigenvalues -- -10.19566 -8.10294 -6.06678 -6.06669 -6.06135 Alpha occ. eigenvalues -- -1.11655 -1.02476 -0.86646 -0.78919 -0.78087 Alpha occ. eigenvalues -- -0.70834 -0.65535 -0.62551 -0.59965 -0.57306 Alpha occ. eigenvalues -- -0.51069 -0.49075 -0.47644 -0.47137 -0.47032 Alpha occ. eigenvalues -- -0.46759 -0.43407 -0.42764 -0.41664 -0.39674 Alpha occ. eigenvalues -- -0.38294 -0.35932 -0.34769 -0.34172 -0.33361 Alpha occ. eigenvalues -- -0.31294 -0.29539 -0.28976 -0.20303 Alpha virt. eigenvalues -- -0.11162 -0.07934 0.01295 0.03045 0.06503 Alpha virt. eigenvalues -- 0.08583 0.09382 0.10741 0.11597 0.14789 Alpha virt. eigenvalues -- 0.15829 0.16143 0.17496 0.18974 0.19810 Alpha virt. eigenvalues -- 0.23251 0.25497 0.28409 0.31339 0.31842 Alpha virt. eigenvalues -- 0.32378 0.34331 0.34548 0.39511 0.40814 Alpha virt. eigenvalues -- 0.47336 0.47498 0.49110 0.51259 0.51632 Alpha virt. eigenvalues -- 0.55562 0.56715 0.57685 0.58495 0.60781 Alpha virt. eigenvalues -- 0.62241 0.62788 0.63648 0.65715 0.65867 Alpha virt. eigenvalues -- 0.66794 0.67258 0.67800 0.68168 0.72982 Alpha virt. eigenvalues -- 0.77874 0.78827 0.79393 0.80493 0.81532 Alpha virt. eigenvalues -- 0.82429 0.82874 0.84116 0.85649 0.89542 Alpha virt. eigenvalues -- 0.91947 0.93282 0.94232 0.95670 0.96446 Alpha virt. eigenvalues -- 0.96664 0.97742 1.01356 1.02274 1.04133 Alpha virt. eigenvalues -- 1.04979 1.06623 1.08522 1.11063 1.13440 Alpha virt. eigenvalues -- 1.17936 1.19022 1.21194 1.26651 1.26935 Alpha virt. eigenvalues -- 1.30202 1.32066 1.37040 1.37624 1.44351 Alpha virt. eigenvalues -- 1.47229 1.47775 1.49599 1.52281 1.53231 Alpha virt. eigenvalues -- 1.64419 1.69463 1.71334 1.72037 1.76054 Alpha virt. eigenvalues -- 1.76766 1.77789 1.78988 1.82725 1.84146 Alpha virt. eigenvalues -- 1.87027 1.87990 1.91038 1.95596 1.96457 Alpha virt. eigenvalues -- 1.97464 1.99727 2.03852 2.04965 2.07235 Alpha virt. eigenvalues -- 2.12743 2.16352 2.18760 2.19919 2.20845 Alpha virt. eigenvalues -- 2.25905 2.28292 2.30874 2.33696 2.35911 Alpha virt. eigenvalues -- 2.36857 2.48028 2.55001 2.59266 2.60174 Alpha virt. eigenvalues -- 2.65647 2.67322 2.69258 2.77313 2.78184 Alpha virt. eigenvalues -- 2.81201 2.82142 2.93043 3.15324 3.34578 Alpha virt. eigenvalues -- 3.61431 3.63302 3.91390 4.06515 4.10744 Alpha virt. eigenvalues -- 4.13566 4.16801 4.19256 4.36317 4.40083 Alpha virt. eigenvalues -- 4.69020 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 14.666038 0.246539 0.251924 0.007946 0.011119 0.000181 2 O 0.246539 8.234586 -0.038593 -0.001370 -0.000277 -0.000688 3 O 0.251924 -0.038593 8.224203 -0.000079 -0.001685 0.000037 4 C 0.007946 -0.001370 -0.000079 4.940262 0.549795 -0.018146 5 C 0.011119 -0.000277 -0.001685 0.549795 5.097979 0.391611 6 C 0.000181 -0.000688 0.000037 -0.018146 0.391611 4.649450 7 C 0.000077 0.000004 -0.000001 -0.032665 -0.014104 0.397983 8 C 0.000113 0.000000 0.000008 -0.022750 -0.059281 -0.013263 9 C -0.000396 0.000028 -0.000076 0.434893 -0.025459 -0.032058 10 H 0.000222 -0.000064 0.000550 0.360147 -0.039028 0.003578 11 H 0.000166 0.001742 -0.000104 -0.044708 0.360403 -0.039057 12 H -0.000001 0.000000 0.000000 0.004781 0.000223 0.004470 13 H 0.000020 0.000000 -0.000007 -0.041938 0.004572 0.000611 14 C 0.000552 0.000295 0.000006 0.007906 -0.083045 0.584901 15 H -0.000005 0.000003 0.000000 -0.000277 0.005358 -0.015332 16 H 0.000176 0.000289 0.000000 0.000227 -0.008093 -0.021246 17 C -0.000014 0.000000 0.000000 -0.000597 0.011454 -0.063697 18 H 0.000000 0.000000 0.000000 0.000022 -0.000193 0.004359 19 H 0.000000 0.000000 0.000000 0.000017 -0.000076 -0.009587 7 8 9 10 11 12 1 S 0.000077 0.000113 -0.000396 0.000222 0.000166 -0.000001 2 O 0.000004 0.000000 0.000028 -0.000064 0.001742 0.000000 3 O -0.000001 0.000008 -0.000076 0.000550 -0.000104 0.000000 4 C -0.032665 -0.022750 0.434893 0.360147 -0.044708 0.004781 5 C -0.014104 -0.059281 -0.025459 -0.039028 0.360403 0.000223 6 C 0.397983 -0.013263 -0.032058 0.003578 -0.039057 0.004470 7 C 4.627817 0.403429 -0.016146 0.000643 0.004174 -0.041232 8 C 0.403429 5.031427 0.575921 0.004391 0.000210 0.356908 9 C -0.016146 0.575921 4.909839 -0.039520 0.004498 -0.043393 10 H 0.000643 0.004391 -0.039520 0.567524 -0.005711 -0.000172 11 H 0.004174 0.000210 0.004498 -0.005711 0.566764 0.000016 12 H -0.041232 0.356908 -0.043393 -0.000172 0.000016 0.590441 13 H 0.003641 -0.036740 0.359510 -0.004348 -0.000166 -0.006164 14 C -0.061848 0.011199 -0.000501 -0.000208 -0.008831 -0.000120 15 H -0.009585 -0.000097 0.000019 0.000003 0.000034 -0.000009 16 H 0.004191 -0.000182 0.000017 -0.000016 0.006672 0.000002 17 C 0.585701 -0.080869 0.008189 0.000006 -0.000111 -0.009723 18 H -0.021324 -0.008299 0.000198 0.000000 0.000002 0.007220 19 H -0.014303 0.005226 -0.000270 0.000000 -0.000009 0.000032 13 14 15 16 17 18 1 S 0.000020 0.000552 -0.000005 0.000176 -0.000014 0.000000 2 O 0.000000 0.000295 0.000003 0.000289 0.000000 0.000000 3 O -0.000007 0.000006 0.000000 0.000000 0.000000 0.000000 4 C -0.041938 0.007906 -0.000277 0.000227 -0.000597 0.000022 5 C 0.004572 -0.083045 0.005358 -0.008093 0.011454 -0.000193 6 C 0.000611 0.584901 -0.015332 -0.021246 -0.063697 0.004359 7 C 0.003641 -0.061848 -0.009585 0.004191 0.585701 -0.021324 8 C -0.036740 0.011199 -0.000097 -0.000182 -0.080869 -0.008299 9 C 0.359510 -0.000501 0.000019 0.000017 0.008189 0.000198 10 H -0.004348 -0.000208 0.000003 -0.000016 0.000006 0.000000 11 H -0.000166 -0.008831 0.000034 0.006672 -0.000111 0.000002 12 H -0.006164 -0.000120 -0.000009 0.000002 -0.009723 0.007220 13 H 0.579339 0.000007 0.000000 0.000000 -0.000211 -0.000017 14 C 0.000007 5.296582 0.344970 0.356042 -0.032467 0.000159 15 H 0.000000 0.344970 0.550351 -0.038159 0.006485 -0.000124 16 H 0.000000 0.356042 -0.038159 0.538480 0.000155 0.000003 17 C -0.000211 -0.032467 0.006485 0.000155 5.303346 0.354200 18 H -0.000017 0.000159 -0.000124 0.000003 0.354200 0.551613 19 H 0.000003 0.006379 0.004762 -0.000118 0.345426 -0.039153 19 1 S 0.000000 2 O 0.000000 3 O 0.000000 4 C 0.000017 5 C -0.000076 6 C -0.009587 7 C -0.014303 8 C 0.005226 9 C -0.000270 10 H 0.000000 11 H -0.000009 12 H 0.000032 13 H 0.000003 14 C 0.006379 15 H 0.004762 16 H -0.000118 17 C 0.345426 18 H -0.039153 19 H 0.550266 Mulliken charges: 1 1 S 0.815343 2 O -0.442494 3 O -0.436185 4 C -0.143465 5 C -0.201274 6 C 0.175892 7 C 0.183548 8 C -0.167350 9 C -0.135294 10 H 0.152002 11 H 0.154017 12 H 0.136722 13 H 0.141887 14 C -0.421980 15 H 0.151605 16 H 0.161560 17 C -0.427274 18 H 0.151333 19 H 0.151407 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.815343 2 O -0.442494 3 O -0.436185 4 C 0.008537 5 C -0.047257 6 C 0.175892 7 C 0.183548 8 C -0.030628 9 C 0.006593 14 C -0.108815 17 C -0.124533 APT charges: 1 1 S 1.157821 2 O -0.563393 3 O -0.583242 4 C 0.001581 5 C -0.088281 6 C 0.025993 7 C 0.009434 8 C 0.040762 9 C -0.041715 10 H 0.031859 11 H 0.038122 12 H 0.016182 13 H 0.017646 14 C -0.105994 15 H 0.033129 16 H 0.049218 17 C -0.110732 18 H 0.037851 19 H 0.033760 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 S 1.157821 2 O -0.563393 3 O -0.583242 4 C 0.033440 5 C -0.050160 6 C 0.025993 7 C 0.009434 8 C 0.056945 9 C -0.024069 14 C -0.023648 17 C -0.039121 Electronic spatial extent (au): = 2250.6401 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.6840 Y= 0.1166 Z= -0.7282 Tot= 2.7835 Quadrupole moment (field-independent basis, Debye-Ang): XX= -76.4777 YY= -67.6943 ZZ= -67.7537 XY= -0.0442 XZ= 1.9110 YZ= 0.8603 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.8358 YY= 2.9476 ZZ= 2.8882 XY= -0.0442 XZ= 1.9110 YZ= 0.8603 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -6.9171 YYY= 2.4107 ZZZ= -4.1322 XYY= -7.9212 XXY= -5.6968 XXZ= -21.7885 XZZ= 18.6261 YZZ= -0.6489 YYZ= 0.0192 XYZ= 6.0541 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1949.6942 YYYY= -679.4955 ZZZZ= -303.5852 XXXY= -13.9544 XXXZ= 18.6643 YYYX= 7.1709 YYYZ= -0.1392 ZZZX= -6.2132 ZZZY= -4.2638 XXYY= -453.4920 XXZZ= -348.2358 YYZZ= -168.1629 XXYZ= 8.2738 YYXZ= 12.7993 ZZXY= -6.4922 N-N= 6.481756160245D+02 E-N=-3.312478129505D+03 KE= 8.524502521068D+02 Exact polarizability: 137.250 4.799 131.567 27.047 -3.658 73.587 Approx polarizability: 208.012 10.088 261.627 58.039 -13.050 124.765 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -3.1647 0.0019 0.0020 0.0035 1.2719 3.6951 Low frequencies --- 17.7421 24.0223 26.1541 Diagonal vibrational polarizability: 77.7056379 93.3926025 57.0333636 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 -- 17.7140 24.0062 26.1455 Red. masses -- 9.6228 5.9866 5.4966 Frc consts -- 0.0018 0.0020 0.0022 IR Inten -- 1.2049 0.5939 0.1035 Atom AN X Y Z X Y Z X Y Z 1 16 0.10 0.09 -0.02 0.16 0.02 0.01 -0.08 0.10 -0.03 2 8 -0.20 -0.17 -0.29 0.22 0.09 0.08 -0.03 0.00 -0.21 3 8 0.27 -0.09 0.43 0.01 0.11 0.05 -0.10 0.09 0.13 4 6 -0.01 0.10 -0.15 0.08 -0.12 -0.14 0.07 -0.07 0.02 5 6 0.04 0.10 -0.08 -0.02 -0.11 -0.11 -0.03 -0.06 0.10 6 6 0.01 0.03 0.01 -0.14 -0.05 -0.02 -0.05 -0.04 0.10 7 6 -0.08 -0.04 0.05 -0.14 0.01 0.04 0.08 -0.02 -0.03 8 6 -0.14 -0.03 -0.03 -0.03 -0.01 -0.01 0.19 -0.05 -0.10 9 6 -0.11 0.03 -0.12 0.07 -0.07 -0.09 0.18 -0.07 -0.07 10 1 0.01 0.15 -0.22 0.16 -0.16 -0.21 0.08 -0.09 0.03 11 1 0.10 0.15 -0.09 -0.01 -0.14 -0.15 -0.10 -0.06 0.16 12 1 -0.21 -0.08 -0.01 -0.04 0.03 0.03 0.27 -0.04 -0.18 13 1 -0.15 0.04 -0.18 0.15 -0.08 -0.12 0.26 -0.08 -0.12 14 6 0.07 0.03 0.05 -0.26 -0.05 0.01 -0.18 -0.05 0.24 15 1 0.05 -0.02 0.11 -0.36 -0.02 0.08 -0.20 -0.06 0.27 16 1 0.14 0.08 0.02 -0.26 -0.10 -0.03 -0.26 -0.06 0.34 17 6 -0.11 -0.11 0.15 -0.22 0.09 0.14 0.10 0.02 -0.11 18 1 -0.17 -0.16 0.17 -0.22 0.13 0.18 0.20 0.03 -0.20 19 1 -0.06 -0.11 0.22 -0.30 0.11 0.18 0.03 0.04 -0.09 4 5 6 A A A Frequencies -- 55.1991 73.8054 89.8040 Red. masses -- 4.6969 11.2001 4.9130 Frc consts -- 0.0084 0.0359 0.0233 IR Inten -- 0.2200 0.1058 0.6975 Atom AN X Y Z X Y Z X Y Z 1 16 -0.11 0.00 0.06 -0.01 0.19 0.00 0.05 -0.01 0.03 2 8 -0.06 0.01 0.03 -0.40 0.17 0.18 0.22 -0.06 -0.17 3 8 -0.17 0.03 0.09 0.46 -0.06 -0.26 0.09 -0.02 -0.07 4 6 0.07 -0.02 -0.05 -0.01 -0.13 0.07 -0.20 0.04 0.17 5 6 0.03 -0.01 0.00 -0.09 -0.12 0.09 -0.22 0.04 0.21 6 6 0.07 -0.01 -0.05 -0.05 -0.08 0.01 -0.07 0.02 0.05 7 6 0.03 0.00 0.02 0.00 -0.04 0.00 -0.02 0.01 -0.02 8 6 0.13 -0.02 -0.12 0.12 -0.07 -0.07 0.06 -0.02 -0.14 9 6 0.15 -0.03 -0.14 0.11 -0.11 -0.03 -0.02 0.00 -0.03 10 1 0.06 -0.01 -0.04 -0.05 -0.15 0.13 -0.30 0.06 0.27 11 1 -0.01 -0.01 0.05 -0.15 -0.14 0.12 -0.32 0.06 0.33 12 1 0.17 -0.03 -0.16 0.20 -0.05 -0.13 0.18 -0.04 -0.27 13 1 0.22 -0.05 -0.21 0.19 -0.12 -0.06 0.03 -0.01 -0.09 14 6 0.16 0.01 -0.21 -0.05 -0.08 -0.06 0.03 0.03 -0.07 15 1 0.23 0.06 -0.32 -0.01 -0.03 -0.15 0.19 0.07 -0.25 16 1 0.17 -0.03 -0.25 -0.10 -0.12 -0.05 -0.03 0.02 -0.01 17 6 -0.10 0.03 0.24 -0.07 0.01 0.08 -0.07 0.00 0.08 18 1 -0.13 0.00 0.25 -0.03 0.02 0.05 -0.04 -0.04 0.00 19 1 -0.17 0.06 0.43 -0.16 0.04 0.18 -0.14 0.04 0.25 7 8 9 A A A Frequencies -- 139.3399 238.9826 357.4642 Red. masses -- 14.3715 3.6208 2.5434 Frc consts -- 0.1644 0.1218 0.1915 IR Inten -- 50.6660 2.8469 0.9665 Atom AN X Y Z X Y Z X Y Z 1 16 -0.28 0.12 0.41 0.00 0.00 0.00 0.00 0.00 0.00 2 8 0.27 -0.09 -0.24 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.23 -0.10 -0.23 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.12 -0.01 -0.18 0.13 -0.03 -0.11 -0.03 -0.01 0.01 5 6 0.14 -0.02 -0.20 -0.12 0.01 0.15 -0.03 -0.01 -0.03 6 6 0.02 -0.01 -0.07 -0.12 0.03 0.14 0.00 -0.06 -0.03 7 6 -0.03 -0.01 0.00 -0.13 0.02 0.13 -0.05 -0.04 0.00 8 6 -0.09 0.01 0.06 -0.11 0.01 0.14 0.00 -0.04 0.02 9 6 -0.01 0.00 -0.04 0.12 -0.04 -0.12 0.01 -0.02 -0.02 10 1 0.18 -0.02 -0.24 0.24 -0.04 -0.24 -0.06 -0.02 0.06 11 1 0.19 -0.03 -0.25 -0.18 0.01 0.21 -0.05 0.00 -0.01 12 1 -0.18 0.02 0.17 -0.16 0.03 0.21 0.02 -0.05 0.00 13 1 -0.04 0.01 -0.01 0.24 -0.07 -0.26 0.02 -0.03 -0.07 14 6 -0.06 -0.02 0.03 0.10 0.05 -0.10 0.21 -0.06 0.13 15 1 -0.18 -0.05 0.17 0.22 0.07 -0.24 0.23 -0.29 0.29 16 1 0.00 -0.01 -0.03 0.17 0.05 -0.18 0.38 0.17 0.14 17 6 -0.02 0.00 -0.04 0.04 -0.05 -0.14 -0.13 0.20 -0.08 18 1 -0.05 0.03 0.03 0.11 -0.07 -0.23 -0.02 0.44 0.07 19 1 0.03 -0.03 -0.15 0.13 -0.08 -0.29 -0.28 0.22 -0.32 10 11 12 A A A Frequencies -- 415.5638 438.5326 440.8936 Red. masses -- 2.4660 2.3527 2.9713 Frc consts -- 0.2509 0.2666 0.3403 IR Inten -- 1.2986 0.7426 5.7553 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.05 0.08 -0.02 -0.11 0.03 0.09 -0.01 0.02 0.16 5 6 0.10 0.05 0.03 0.01 0.01 -0.04 0.15 0.00 -0.10 6 6 0.05 -0.07 0.13 0.11 -0.03 -0.13 -0.07 0.10 0.04 7 6 0.04 -0.08 0.14 -0.02 0.02 0.08 -0.19 0.01 0.09 8 6 0.00 -0.11 -0.02 -0.07 0.04 0.10 0.07 -0.06 -0.07 9 6 -0.07 0.02 -0.05 0.13 0.02 -0.14 0.03 -0.08 0.04 10 1 -0.06 0.15 -0.06 -0.35 0.05 0.36 -0.04 0.04 0.18 11 1 0.21 0.15 0.02 -0.14 0.05 0.15 0.26 -0.11 -0.30 12 1 0.00 -0.23 -0.12 -0.06 0.01 0.07 0.35 -0.02 -0.31 13 1 -0.11 0.02 -0.14 0.32 -0.02 -0.34 0.16 -0.11 -0.16 14 6 -0.08 -0.06 -0.10 -0.05 -0.05 0.00 0.01 0.12 -0.01 15 1 -0.26 0.20 -0.16 -0.26 -0.06 0.21 -0.16 0.08 0.19 16 1 -0.09 -0.32 -0.32 -0.01 -0.06 -0.06 0.26 0.16 -0.26 17 6 0.04 0.13 -0.03 0.04 -0.03 0.02 -0.07 -0.09 -0.08 18 1 0.29 0.34 -0.07 -0.12 0.00 0.22 0.01 -0.16 -0.26 19 1 -0.23 0.19 -0.19 0.26 -0.11 -0.28 -0.02 -0.10 -0.09 13 14 15 A A A Frequencies -- 503.7230 508.6887 590.6268 Red. masses -- 16.2424 4.0538 6.3139 Frc consts -- 2.4282 0.6180 1.2977 IR Inten -- 36.3861 4.6238 0.6149 Atom AN X Y Z X Y Z X Y Z 1 16 -0.28 -0.01 -0.23 0.03 0.00 0.02 0.00 0.00 0.00 2 8 0.35 0.47 0.13 -0.03 -0.05 -0.01 0.00 0.00 0.00 3 8 0.22 -0.45 0.32 -0.02 0.05 -0.03 0.00 0.00 0.00 4 6 -0.07 -0.02 -0.02 -0.15 -0.05 -0.08 0.15 0.24 0.04 5 6 -0.03 -0.03 -0.05 -0.06 -0.08 -0.14 -0.17 0.23 -0.13 6 6 -0.06 -0.05 0.03 -0.15 -0.12 0.09 -0.11 -0.12 -0.06 7 6 0.00 0.05 0.07 -0.01 0.12 0.18 -0.06 -0.16 -0.04 8 6 0.02 0.07 -0.02 0.06 0.15 -0.06 0.24 -0.11 0.17 9 6 0.00 0.08 0.00 -0.03 0.17 0.01 0.13 0.23 0.12 10 1 -0.02 -0.08 -0.03 -0.01 -0.20 -0.13 0.25 -0.01 0.13 11 1 0.05 0.01 -0.10 0.16 -0.01 -0.29 -0.21 0.23 -0.08 12 1 0.07 0.01 -0.12 0.18 0.02 -0.30 0.26 -0.12 0.14 13 1 0.09 0.06 -0.02 0.18 0.14 0.00 -0.10 0.26 -0.05 14 6 0.02 -0.06 0.00 0.06 -0.14 0.00 -0.05 -0.16 -0.05 15 1 0.05 -0.13 0.03 0.14 -0.30 0.06 -0.07 -0.14 -0.06 16 1 0.10 0.00 -0.02 0.27 0.02 -0.09 -0.01 -0.19 -0.12 17 6 0.06 0.00 0.02 0.15 0.00 0.06 -0.12 -0.12 -0.05 18 1 0.05 -0.07 -0.04 0.16 -0.18 -0.16 -0.17 -0.14 -0.01 19 1 0.13 -0.02 0.06 0.29 -0.03 0.17 -0.09 -0.13 -0.03 16 17 18 A A A Frequencies -- 652.0686 689.1549 727.4583 Red. masses -- 1.0291 1.2910 4.1883 Frc consts -- 0.2578 0.3613 1.3059 IR Inten -- 16.1492 1.1017 0.8063 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.01 -0.01 -0.02 0.05 -0.02 -0.06 0.04 0.04 0.05 5 6 0.00 0.00 -0.01 -0.04 0.00 0.07 0.19 -0.01 0.16 6 6 0.00 0.00 0.00 0.02 0.00 -0.01 0.08 -0.13 0.10 7 6 0.01 0.00 -0.01 -0.01 0.01 0.01 -0.12 0.06 -0.13 8 6 0.01 0.01 -0.01 0.04 0.01 -0.07 -0.06 0.22 -0.09 9 6 0.02 0.00 -0.02 -0.06 0.01 0.05 0.02 0.07 -0.01 10 1 -0.17 0.02 0.18 0.06 0.00 -0.08 0.01 0.18 -0.02 11 1 -0.20 0.03 0.21 -0.13 0.02 0.18 0.28 0.12 0.21 12 1 -0.20 0.05 0.24 0.12 -0.01 -0.16 0.01 0.36 -0.04 13 1 -0.16 0.04 0.19 -0.06 0.01 0.08 0.15 0.06 0.09 14 6 0.00 0.00 0.00 -0.01 0.01 -0.01 0.03 -0.20 0.01 15 1 -0.25 -0.04 0.28 -0.35 -0.02 0.33 -0.01 -0.05 -0.09 16 1 0.30 0.04 -0.30 0.31 0.01 -0.38 -0.07 -0.41 -0.05 17 6 0.00 0.00 0.00 0.01 -0.01 0.01 -0.17 -0.05 -0.10 18 1 0.23 -0.11 -0.36 -0.25 0.06 0.37 -0.30 -0.24 -0.18 19 1 -0.20 0.09 0.34 0.25 -0.11 -0.35 -0.06 -0.07 0.05 19 20 21 A A A Frequencies -- 750.3787 808.2229 851.9278 Red. masses -- 2.6568 1.3259 1.4235 Frc consts -- 0.8814 0.5103 0.6087 IR Inten -- 1.3282 34.5130 5.6227 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.08 0.01 0.08 -0.02 0.01 0.04 0.05 -0.02 -0.06 5 6 0.04 0.00 -0.05 -0.06 0.01 0.06 0.07 -0.01 -0.07 6 6 -0.16 0.00 0.19 0.04 0.00 -0.05 -0.04 0.00 0.05 7 6 0.13 -0.04 -0.19 0.05 -0.01 -0.06 0.03 -0.01 -0.05 8 6 -0.03 0.00 0.05 -0.06 0.01 0.07 -0.06 0.01 0.06 9 6 0.08 -0.01 -0.08 -0.02 0.00 0.03 -0.05 0.02 0.06 10 1 -0.02 0.00 0.02 0.33 -0.05 -0.34 -0.28 0.03 0.30 11 1 0.23 -0.03 -0.26 0.18 -0.03 -0.21 -0.36 0.05 0.40 12 1 -0.22 0.04 0.28 0.17 -0.04 -0.21 0.30 -0.08 -0.36 13 1 -0.02 0.00 0.01 0.34 -0.08 -0.38 0.27 -0.05 -0.29 14 6 -0.01 0.02 0.00 0.00 -0.01 0.00 -0.01 0.01 0.02 15 1 -0.02 0.06 -0.01 -0.23 -0.02 0.24 0.15 0.03 -0.16 16 1 0.33 0.02 -0.39 0.15 0.01 -0.16 0.06 0.02 -0.06 17 6 0.02 0.00 0.01 0.01 0.00 0.00 0.01 0.00 -0.02 18 1 -0.31 0.09 0.47 0.11 -0.03 -0.15 -0.05 0.03 0.09 19 1 0.09 -0.02 -0.03 -0.19 0.08 0.30 -0.11 0.05 0.17 22 23 24 A A A Frequencies -- 873.4278 905.4580 909.8241 Red. masses -- 3.5077 1.4202 1.5171 Frc consts -- 1.5766 0.6860 0.7399 IR Inten -- 1.4350 65.0362 22.5640 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.15 0.14 0.12 0.01 0.00 0.00 -0.02 0.00 0.01 5 6 0.01 0.11 -0.02 -0.01 0.00 0.01 -0.01 0.00 0.01 6 6 -0.11 -0.06 -0.05 0.00 0.00 0.00 0.07 0.00 -0.07 7 6 0.01 0.14 0.01 -0.04 0.02 0.07 -0.03 0.01 0.05 8 6 -0.08 -0.04 -0.07 0.00 0.00 -0.01 0.01 0.00 -0.02 9 6 -0.06 -0.23 0.00 0.01 -0.01 -0.01 0.01 0.00 -0.01 10 1 0.11 0.32 0.03 -0.01 0.02 0.02 0.09 -0.02 -0.10 11 1 -0.10 0.02 0.01 0.03 0.00 -0.03 0.03 -0.01 -0.03 12 1 -0.04 0.06 -0.01 0.00 0.00 0.00 -0.04 0.01 0.04 13 1 -0.19 -0.22 -0.18 -0.10 0.01 0.09 -0.04 0.01 0.06 14 6 -0.05 -0.14 -0.04 0.03 -0.01 -0.04 -0.11 -0.01 0.13 15 1 0.19 -0.45 -0.01 -0.14 -0.05 0.16 0.46 0.07 -0.49 16 1 0.12 0.12 0.02 -0.15 0.00 0.17 0.43 0.03 -0.46 17 6 0.10 0.11 0.05 0.09 -0.03 -0.14 0.02 -0.01 -0.05 18 1 -0.05 -0.14 -0.05 -0.35 0.12 0.52 -0.08 0.05 0.13 19 1 0.44 0.03 0.19 -0.32 0.15 0.56 -0.12 0.04 0.14 25 26 27 A A A Frequencies -- 968.9602 973.4880 980.8869 Red. masses -- 1.9678 2.0938 1.2985 Frc consts -- 1.0885 1.1691 0.7361 IR Inten -- 0.2553 4.6960 2.8268 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.10 0.01 0.10 0.07 0.01 0.05 -0.05 0.01 0.05 5 6 0.05 -0.05 0.06 -0.12 0.07 -0.12 0.06 -0.01 -0.05 6 6 -0.07 0.00 -0.04 0.03 -0.01 0.04 -0.01 0.00 0.01 7 6 0.03 -0.08 0.02 0.00 -0.03 0.02 -0.01 0.00 0.01 8 6 -0.07 0.07 -0.06 -0.07 0.12 -0.10 0.06 -0.01 -0.07 9 6 -0.01 0.12 -0.06 0.01 -0.09 0.03 -0.05 0.02 0.05 10 1 0.12 -0.02 0.11 0.06 -0.10 0.15 0.31 -0.05 -0.33 11 1 -0.01 -0.20 -0.01 -0.18 -0.05 -0.17 -0.32 0.05 0.37 12 1 -0.11 -0.07 -0.16 -0.04 0.26 -0.01 -0.35 0.08 0.41 13 1 -0.10 0.14 0.01 0.13 -0.11 0.09 0.32 -0.06 -0.32 14 6 -0.06 0.00 -0.06 0.07 -0.02 0.06 0.00 0.01 -0.01 15 1 0.14 -0.38 0.08 -0.15 0.40 -0.10 0.01 -0.03 0.01 16 1 0.10 0.39 0.11 -0.11 -0.43 -0.11 -0.04 0.03 0.06 17 6 0.02 -0.08 0.04 0.04 -0.07 0.03 0.01 -0.01 -0.01 18 1 0.33 0.31 0.13 0.27 0.26 0.13 -0.02 0.04 0.07 19 1 -0.39 0.01 -0.24 -0.32 0.02 -0.21 -0.05 0.00 -0.02 28 29 30 A A A Frequencies -- 995.4065 1029.4904 1129.6073 Red. masses -- 1.2864 1.7340 18.0049 Frc consts -- 0.7510 1.0828 13.5362 IR Inten -- 0.2850 2.0443 93.0424 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 0.00 0.00 0.00 0.28 0.00 0.22 2 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.21 0.53 -0.34 3 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.36 -0.54 -0.10 4 6 0.07 -0.01 -0.05 -0.10 0.03 -0.11 0.00 -0.02 0.00 5 6 -0.04 0.00 0.06 0.02 0.07 0.02 0.01 0.01 -0.01 6 6 0.00 0.00 0.00 -0.02 0.00 -0.01 0.00 0.00 0.01 7 6 0.00 0.00 0.00 0.01 -0.02 0.00 0.00 0.00 0.00 8 6 0.04 -0.02 -0.05 0.04 0.05 0.03 0.00 0.00 0.00 9 6 -0.06 0.03 0.05 0.05 -0.12 0.07 0.00 0.00 0.00 10 1 -0.36 0.05 0.41 -0.22 0.27 -0.16 0.01 -0.03 0.00 11 1 0.31 -0.07 -0.34 0.20 0.31 0.06 0.02 0.03 0.00 12 1 -0.29 0.03 0.32 0.19 0.29 0.11 0.00 0.00 0.01 13 1 0.32 -0.05 -0.40 0.26 -0.15 0.24 0.00 0.00 -0.01 14 6 -0.01 0.00 0.00 -0.05 -0.01 -0.05 0.00 0.00 0.00 15 1 0.02 -0.02 -0.01 0.10 -0.29 0.05 0.01 -0.02 0.00 16 1 0.03 0.02 -0.02 0.07 0.27 0.07 0.01 0.02 0.00 17 6 0.00 0.00 -0.01 0.01 -0.07 0.02 0.00 0.00 0.00 18 1 -0.02 0.00 0.02 0.20 0.19 0.09 -0.01 -0.01 0.00 19 1 0.00 0.00 0.02 -0.27 -0.01 -0.16 0.01 0.00 0.01 31 32 33 A A A Frequencies -- 1194.6009 1199.2442 1275.9915 Red. masses -- 1.3670 1.0999 1.7502 Frc consts -- 1.1493 0.9320 1.6790 IR Inten -- 4.3792 0.9724 1.6326 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.02 -0.03 0.02 0.00 0.04 0.00 0.00 -0.03 0.01 5 6 -0.03 0.07 -0.03 0.01 -0.02 0.01 0.04 0.01 0.04 6 6 0.05 -0.01 0.04 -0.04 0.01 -0.03 -0.12 0.01 -0.10 7 6 0.03 -0.06 0.03 0.01 -0.04 0.02 -0.04 0.14 -0.06 8 6 -0.06 0.01 -0.06 -0.01 0.01 -0.01 0.01 -0.05 0.02 9 6 0.03 -0.01 0.02 0.02 0.02 0.02 0.02 0.01 0.02 10 1 0.13 -0.39 0.18 -0.15 0.53 -0.21 0.02 -0.09 0.04 11 1 0.13 0.35 0.06 -0.18 -0.37 -0.12 0.30 0.46 0.20 12 1 -0.27 -0.32 -0.16 -0.20 -0.30 -0.11 -0.26 -0.50 -0.13 13 1 0.39 -0.04 0.36 0.40 -0.02 0.36 0.07 0.00 0.07 14 6 -0.04 0.02 -0.03 0.02 0.00 0.02 0.05 -0.02 0.05 15 1 0.04 -0.12 0.02 -0.03 0.07 -0.01 -0.06 0.18 -0.03 16 1 0.03 0.21 0.06 -0.02 -0.10 -0.03 -0.05 -0.28 -0.07 17 6 -0.03 0.04 -0.03 0.00 0.01 -0.01 0.03 -0.05 0.03 18 1 -0.17 -0.14 -0.07 -0.05 -0.05 -0.02 0.21 0.18 0.09 19 1 0.12 0.00 0.07 0.05 0.00 0.03 -0.16 0.00 -0.09 34 35 36 A A A Frequencies -- 1321.3439 1336.7406 1390.2535 Red. masses -- 20.0159 2.5131 1.4026 Frc consts -- 20.5900 2.6458 1.5973 IR Inten -- 127.4590 1.0713 0.5124 Atom AN X Y Z X Y Z X Y Z 1 16 0.07 0.50 -0.11 0.00 0.01 0.00 0.00 0.00 0.00 2 8 0.17 -0.49 0.29 0.00 -0.01 0.00 0.00 0.00 0.00 3 8 -0.32 -0.51 -0.08 0.00 -0.01 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 -0.02 0.03 -0.03 0.03 -0.03 0.03 5 6 0.01 0.00 0.00 -0.05 0.00 -0.05 -0.06 -0.05 -0.05 6 6 -0.02 -0.01 -0.02 0.16 0.07 0.15 0.02 -0.07 0.01 7 6 0.00 -0.02 0.01 0.01 0.23 -0.05 0.06 0.00 0.04 8 6 0.00 0.01 0.00 0.01 -0.06 0.02 0.02 0.09 0.00 9 6 0.00 0.00 0.00 0.03 -0.02 0.03 0.03 -0.03 0.04 10 1 0.03 0.01 -0.03 0.00 -0.06 0.01 -0.10 0.41 -0.16 11 1 0.00 0.06 0.05 -0.27 -0.36 -0.17 0.14 0.30 0.08 12 1 0.01 0.03 0.00 -0.20 -0.44 -0.11 -0.19 -0.25 -0.11 13 1 0.02 0.00 0.00 -0.06 -0.01 -0.05 -0.34 0.01 -0.31 14 6 0.01 0.00 0.00 -0.04 -0.07 -0.04 -0.01 0.03 0.00 15 1 -0.02 0.05 -0.01 0.13 -0.40 0.08 -0.09 0.23 -0.07 16 1 -0.02 0.00 0.02 0.01 0.01 -0.01 0.08 0.28 0.10 17 6 0.00 0.01 0.00 -0.04 -0.08 -0.01 -0.03 0.00 -0.02 18 1 0.00 0.00 0.00 0.00 0.01 0.02 -0.21 -0.22 -0.08 19 1 0.03 0.00 0.02 -0.36 -0.01 -0.23 -0.20 0.02 -0.14 37 38 39 A A A Frequencies -- 1457.5710 1469.2656 1498.2213 Red. masses -- 1.8668 1.3581 1.5534 Frc consts -- 2.3367 1.7273 2.0545 IR Inten -- 5.0701 5.5288 0.9356 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.05 0.00 -0.05 -0.01 0.05 -0.02 0.06 -0.06 0.07 5 6 0.07 0.07 0.05 0.04 0.02 0.03 -0.06 -0.05 -0.05 6 6 -0.09 0.10 -0.07 -0.04 -0.08 -0.03 0.00 0.08 0.01 7 6 0.10 -0.07 0.08 0.06 0.08 0.03 0.06 0.03 0.03 8 6 0.03 0.10 0.01 -0.01 -0.06 0.01 -0.02 -0.08 0.00 9 6 0.02 -0.06 0.03 -0.04 0.00 -0.04 -0.06 0.06 -0.07 10 1 0.03 -0.30 0.08 0.08 -0.23 0.11 -0.04 0.29 -0.08 11 1 -0.07 -0.18 -0.05 -0.07 -0.19 -0.04 0.16 0.35 0.11 12 1 -0.11 -0.14 -0.06 0.13 0.15 0.08 0.21 0.29 0.12 13 1 -0.24 -0.05 -0.21 0.20 -0.03 0.18 0.22 0.04 0.19 14 6 0.02 -0.01 0.01 0.01 -0.02 0.01 0.00 0.01 0.00 15 1 0.14 -0.28 0.10 -0.18 0.38 -0.14 0.15 -0.29 0.11 16 1 -0.13 -0.42 -0.17 0.14 0.33 0.16 -0.11 -0.31 -0.14 17 6 -0.02 0.01 -0.01 0.02 -0.01 0.01 0.00 0.01 0.00 18 1 -0.30 -0.34 -0.10 -0.24 -0.32 -0.07 -0.21 -0.26 -0.06 19 1 -0.26 0.05 -0.18 -0.38 0.07 -0.27 -0.27 0.06 -0.18 40 41 42 A A A Frequencies -- 1598.9925 1643.3511 1657.1175 Red. masses -- 7.2582 3.3675 4.0750 Frc consts -- 10.9338 5.3582 6.5931 IR Inten -- 38.2695 7.1486 2.8208 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 8 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.05 0.40 -0.11 0.00 -0.01 0.00 -0.03 -0.16 0.00 5 6 -0.05 -0.37 0.01 -0.01 -0.03 0.00 0.03 0.11 0.01 6 6 -0.02 0.02 -0.03 -0.04 0.23 -0.02 0.01 0.20 0.02 7 6 0.04 -0.02 0.03 0.20 0.04 0.12 -0.16 -0.09 -0.09 8 6 -0.24 -0.15 -0.18 -0.02 -0.02 -0.01 -0.10 -0.08 -0.08 9 6 0.27 0.03 0.24 -0.01 0.00 -0.01 0.14 0.09 0.11 10 1 0.14 -0.18 0.18 0.00 0.00 0.01 -0.14 0.17 -0.16 11 1 0.24 0.14 0.23 0.06 0.10 0.05 -0.06 -0.01 -0.05 12 1 0.02 0.30 -0.06 0.06 0.11 0.03 -0.01 0.11 -0.03 13 1 -0.11 0.09 -0.12 0.00 0.00 0.00 -0.17 0.14 -0.18 14 6 0.02 0.06 0.02 0.02 -0.22 0.00 0.00 -0.21 -0.02 15 1 0.07 -0.07 0.08 -0.29 0.31 -0.20 -0.21 0.20 -0.19 16 1 -0.07 -0.17 -0.10 0.23 0.25 0.21 0.19 0.25 0.21 17 6 0.02 0.03 0.01 -0.18 -0.07 -0.10 0.17 0.09 0.09 18 1 -0.09 -0.10 -0.01 0.13 0.37 0.01 -0.15 -0.36 0.00 19 1 -0.02 0.04 -0.05 0.34 -0.21 0.23 -0.22 0.20 -0.20 43 44 45 A A A Frequencies -- 1708.1134 3175.1076 3179.0585 Red. masses -- 5.3642 1.0599 1.0593 Frc consts -- 9.2212 6.2953 6.3075 IR Inten -- 4.7000 1.9459 3.7874 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.03 0.22 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.06 -0.24 -0.02 0.00 0.00 0.00 0.00 -0.01 0.01 6 6 0.04 0.22 0.04 0.00 0.00 0.00 0.00 -0.01 0.00 7 6 -0.16 -0.13 -0.09 0.01 0.00 0.00 0.00 0.00 0.00 8 6 0.19 0.17 0.13 0.01 -0.01 0.01 -0.01 0.01 -0.01 9 6 -0.17 -0.11 -0.14 0.00 0.01 0.00 0.00 0.00 0.00 10 1 0.17 -0.19 0.20 0.03 0.02 0.02 0.02 0.01 0.02 11 1 0.19 0.19 0.17 -0.03 0.03 -0.03 -0.06 0.06 -0.07 12 1 -0.10 -0.33 0.00 -0.10 0.09 -0.10 0.09 -0.08 0.09 13 1 0.19 -0.17 0.21 -0.01 -0.07 0.00 0.01 0.04 0.00 14 6 0.00 -0.15 -0.01 0.00 0.03 0.00 -0.01 0.06 0.00 15 1 -0.13 0.09 -0.11 -0.19 -0.17 -0.20 -0.34 -0.29 -0.35 16 1 0.12 0.13 0.13 0.23 -0.17 0.20 0.43 -0.33 0.37 17 6 0.12 0.06 0.06 -0.05 -0.01 -0.03 0.03 0.00 0.02 18 1 -0.07 -0.21 0.01 0.38 -0.39 0.35 -0.21 0.22 -0.20 19 1 -0.11 0.12 -0.10 0.14 0.53 -0.05 -0.07 -0.27 0.03 46 47 48 A A A Frequencies -- 3184.3603 3190.7874 3203.8680 Red. masses -- 1.0848 1.0862 1.0948 Frc consts -- 6.4810 6.5159 6.6211 IR Inten -- 1.3386 2.5852 21.9234 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.02 0.01 0.01 0.03 0.02 0.03 0.03 0.02 0.02 5 6 -0.01 0.01 -0.01 -0.03 0.03 -0.04 0.03 -0.03 0.03 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 -0.04 0.04 -0.04 0.02 -0.02 0.02 0.02 -0.02 0.02 9 6 0.00 -0.04 0.00 0.00 0.00 0.00 -0.01 -0.05 0.00 10 1 -0.20 -0.13 -0.16 -0.38 -0.26 -0.32 -0.31 -0.21 -0.25 11 1 0.14 -0.13 0.14 0.40 -0.38 0.43 -0.32 0.30 -0.34 12 1 0.44 -0.42 0.46 -0.23 0.22 -0.24 -0.21 0.20 -0.21 13 1 0.07 0.47 -0.03 0.00 -0.01 0.00 0.09 0.58 -0.03 14 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.00 -0.06 -0.05 -0.06 0.02 0.02 0.02 16 1 0.00 0.00 0.00 0.06 -0.05 0.06 -0.01 0.01 -0.01 17 6 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.10 -0.10 0.09 -0.04 0.04 -0.03 0.00 0.00 0.00 19 1 0.04 0.14 -0.01 -0.01 -0.05 0.00 -0.01 -0.02 0.00 49 50 51 A A A Frequencies -- 3214.1747 3256.6668 3261.8014 Red. masses -- 1.0974 1.1167 1.1160 Frc consts -- 6.6795 6.9778 6.9956 IR Inten -- 12.3467 8.7065 3.4178 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.04 -0.03 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.02 0.02 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.02 -0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 9 6 -0.01 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.43 0.29 0.35 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.20 -0.19 0.21 0.01 0.00 0.01 -0.01 0.00 -0.01 12 1 -0.15 0.14 -0.16 0.01 -0.01 0.01 0.00 0.00 0.00 13 1 0.10 0.63 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 -0.04 0.00 -0.04 0.06 0.00 0.06 15 1 -0.01 -0.01 -0.01 0.23 0.21 0.24 -0.37 -0.34 -0.39 16 1 0.01 -0.01 0.01 0.24 -0.19 0.21 -0.35 0.28 -0.30 17 6 0.00 0.00 0.00 -0.01 0.08 -0.03 -0.01 0.05 -0.02 18 1 -0.01 0.01 -0.01 0.33 -0.32 0.29 0.20 -0.19 0.18 19 1 0.00 -0.01 0.00 -0.18 -0.61 0.05 -0.12 -0.41 0.03 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 16 and mass 31.97207 Atom 2 has atomic number 8 and mass 15.99491 Atom 3 has atomic number 8 and mass 15.99491 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 6 and mass 12.00000 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 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1173.537452999.621193567.23665 X 0.99976 0.00939 0.01983 Y -0.00935 0.99995 -0.00216 Z -0.01984 0.00197 0.99980 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.07381 0.02887 0.02428 Rotational constants (GHZ): 1.53786 0.60166 0.50592 Zero-point vibrational energy 368347.4 (Joules/Mol) 88.03715 (Kcal/Mol) Warning -- explicit consideration of 15 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 25.49 34.54 37.62 79.42 106.19 (Kelvin) 129.21 200.48 343.84 514.31 597.90 630.95 634.35 724.74 731.89 849.78 938.18 991.54 1046.65 1079.63 1162.85 1225.73 1256.67 1302.75 1309.03 1394.12 1400.63 1411.28 1432.17 1481.21 1625.25 1718.76 1725.44 1835.86 1901.12 1923.27 2000.26 2097.12 2113.94 2155.60 2300.59 2364.41 2384.22 2457.59 4568.27 4573.95 4581.58 4590.83 4609.65 4624.47 4685.61 4693.00 Zero-point correction= 0.140296 (Hartree/Particle) Thermal correction to Energy= 0.152203 Thermal correction to Enthalpy= 0.153147 Thermal correction to Gibbs Free Energy= 0.097733 Sum of electronic and zero-point Energies= -858.058090 Sum of electronic and thermal Energies= -858.046184 Sum of electronic and thermal Enthalpies= -858.045239 Sum of electronic and thermal Free Energies= -858.100653 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 95.509 40.385 116.628 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 30.908 Vibrational 93.731 34.424 44.455 Vibration 1 0.593 1.986 6.875 Vibration 2 0.593 1.985 6.272 Vibration 3 0.593 1.985 6.102 Vibration 4 0.596 1.975 4.622 Vibration 5 0.599 1.966 4.049 Vibration 6 0.602 1.956 3.664 Vibration 7 0.615 1.914 2.813 Vibration 8 0.657 1.781 1.810 Vibration 9 0.733 1.560 1.133 Vibration 10 0.779 1.436 0.907 Vibration 11 0.799 1.386 0.831 Vibration 12 0.801 1.381 0.824 Vibration 13 0.859 1.242 0.649 Vibration 14 0.864 1.231 0.637 Vibration 15 0.948 1.052 0.466 Q Log10(Q) Ln(Q) Total Bot 0.111151D-44 -44.954086 -103.510608 Total V=0 0.378020D+20 19.577515 45.078894 Vib (Bot) 0.102354D-58 -58.989894 -135.829251 Vib (Bot) 1 0.116948D+02 1.067992 2.459143 Vib (Bot) 2 0.862733D+01 0.935876 2.154935 Vib (Bot) 3 0.792057D+01 0.898756 2.069463 Vib (Bot) 4 0.374306D+01 0.573227 1.319904 Vib (Bot) 5 0.279293D+01 0.446061 1.027093 Vib (Bot) 6 0.228957D+01 0.359753 0.828362 Vib (Bot) 7 0.145954D+01 0.164215 0.378119 Vib (Bot) 8 0.820862D+00 -0.085730 -0.197401 Vib (Bot) 9 0.513616D+00 -0.289361 -0.666279 Vib (Bot) 10 0.423961D+00 -0.372674 -0.858113 Vib (Bot) 11 0.394664D+00 -0.403773 -0.929722 Vib (Bot) 12 0.391814D+00 -0.406920 -0.936969 Vib (Bot) 13 0.325197D+00 -0.487853 -1.123324 Vib (Bot) 14 0.320592D+00 -0.494047 -1.137586 Vib (Bot) 15 0.255250D+00 -0.593035 -1.365512 Vib (V=0) 0.348102D+06 5.541707 12.760251 Vib (V=0) 1 0.122055D+02 1.086555 2.501884 Vib (V=0) 2 0.914181D+01 0.961032 2.212858 Vib (V=0) 3 0.843633D+01 0.926154 2.132548 Vib (V=0) 4 0.427631D+01 0.631069 1.453090 Vib (V=0) 5 0.333734D+01 0.523400 1.205173 Vib (V=0) 6 0.284352D+01 0.453857 1.045044 Vib (V=0) 7 0.204281D+01 0.310227 0.714324 Vib (V=0) 8 0.146115D+01 0.164695 0.379225 Vib (V=0) 9 0.121680D+01 0.085219 0.196224 Vib (V=0) 10 0.115555D+01 0.062788 0.144575 Vib (V=0) 11 0.113699D+01 0.055758 0.128387 Vib (V=0) 12 0.113523D+01 0.055084 0.126836 Vib (V=0) 13 0.109645D+01 0.039989 0.092078 Vib (V=0) 14 0.109395D+01 0.038998 0.089797 Vib (V=0) 15 0.106138D+01 0.025873 0.059574 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.126851D+07 6.103294 14.053354 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000004161 0.000022300 0.000001031 2 8 0.000006742 -0.000006435 -0.000003504 3 8 -0.000008973 -0.000015885 0.000004234 4 6 0.000041711 0.000013822 -0.000016475 5 6 -0.000013735 -0.000010280 0.000005110 6 6 -0.000002151 0.000002692 0.000000814 7 6 -0.000002091 -0.000004255 -0.000000377 8 6 -0.000000168 -0.000001471 0.000003366 9 6 -0.000015710 -0.000006590 0.000006378 10 1 -0.000002504 0.000003371 -0.000003673 11 1 0.000003597 0.000002448 0.000006595 12 1 0.000000348 -0.000000994 0.000000276 13 1 -0.000003179 -0.000001096 -0.000001642 14 6 -0.000008760 0.000002508 -0.000000196 15 1 0.000002583 0.000000494 0.000005437 16 1 -0.000001012 -0.000002325 -0.000005247 17 6 0.000000975 0.000001024 -0.000001828 18 1 -0.000000005 0.000002092 0.000000434 19 1 -0.000001829 -0.000001420 -0.000000735 ------------------------------------------------------------------- Cartesian Forces: Max 0.000041711 RMS 0.000008528 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000017619 RMS 0.000003895 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00024 0.00058 0.00095 0.00125 0.00170 Eigenvalues --- 0.00391 0.00866 0.01012 0.01025 0.01412 Eigenvalues --- 0.01657 0.01748 0.01835 0.01997 0.02170 Eigenvalues --- 0.02224 0.02418 0.02745 0.03558 0.05443 Eigenvalues --- 0.07526 0.09127 0.10456 0.10733 0.11117 Eigenvalues --- 0.11978 0.12363 0.12736 0.13205 0.13672 Eigenvalues --- 0.15549 0.17455 0.19461 0.24482 0.29617 Eigenvalues --- 0.31852 0.35397 0.35960 0.36073 0.36198 Eigenvalues --- 0.36328 0.36410 0.36623 0.36804 0.37593 Eigenvalues --- 0.44937 0.52513 0.55164 0.57388 0.58642 Eigenvalues --- 0.61019 Angle between quadratic step and forces= 76.21 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00037916 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77251 -0.00001 0.00000 -0.00001 -0.00002 2.77250 R2 2.77191 0.00002 0.00000 0.00003 0.00003 2.77194 R3 6.29125 0.00000 0.00000 -0.00054 -0.00054 6.29071 R4 6.03885 0.00000 0.00000 -0.00038 -0.00038 6.03848 R5 7.09366 -0.00001 0.00000 -0.00145 -0.00145 7.09220 R6 7.54981 0.00000 0.00000 -0.00007 -0.00007 7.54974 R7 6.51038 0.00000 0.00000 -0.00003 -0.00003 6.51035 R8 2.56373 -0.00002 0.00000 -0.00004 -0.00004 2.56369 R9 2.74079 -0.00001 0.00000 -0.00003 -0.00003 2.74076 R10 2.05317 0.00000 0.00000 0.00001 0.00001 2.05317 R11 2.76383 0.00000 0.00000 -0.00002 -0.00002 2.76381 R12 2.05372 0.00000 0.00000 0.00000 0.00000 2.05373 R13 2.82694 0.00000 0.00000 0.00002 0.00002 2.82695 R14 2.55612 0.00000 0.00000 -0.00001 -0.00001 2.55611 R15 2.76250 0.00000 0.00000 0.00002 0.00002 2.76252 R16 2.55567 0.00000 0.00000 0.00000 0.00000 2.55567 R17 2.55632 0.00000 0.00000 0.00001 0.00001 2.55632 R18 2.05452 0.00000 0.00000 0.00000 0.00000 2.05452 R19 2.05256 0.00000 0.00000 0.00000 0.00000 2.05256 R20 2.05032 0.00000 0.00000 0.00000 0.00000 2.05032 R21 2.05198 0.00000 0.00000 -0.00001 -0.00001 2.05197 R22 2.05238 0.00000 0.00000 0.00000 0.00000 2.05237 R23 2.05016 0.00000 0.00000 0.00000 0.00000 2.05016 A1 2.06239 0.00000 0.00000 0.00004 0.00004 2.06243 A2 1.55267 0.00000 0.00000 0.00005 0.00005 1.55273 A3 1.54146 0.00000 0.00000 -0.00008 -0.00008 1.54138 A4 1.92249 0.00000 0.00000 -0.00009 -0.00009 1.92241 A5 2.23665 0.00000 0.00000 0.00003 0.00003 2.23668 A6 0.70127 0.00000 0.00000 0.00011 0.00011 0.70138 A7 1.86889 0.00000 0.00000 -0.00050 -0.00050 1.86839 A8 1.57599 0.00000 0.00000 0.00033 0.00033 1.57632 A9 2.19055 0.00000 0.00000 -0.00051 -0.00051 2.19004 A10 1.53991 0.00000 0.00000 0.00031 0.00031 1.54022 A11 2.10604 0.00001 0.00000 0.00010 0.00010 2.10615 A12 2.09960 -0.00001 0.00000 -0.00008 -0.00008 2.09952 A13 2.07753 -0.00001 0.00000 -0.00003 -0.00003 2.07750 A14 1.46698 0.00000 0.00000 0.00061 0.00061 1.46759 A15 1.77422 0.00000 0.00000 -0.00051 -0.00051 1.77371 A16 1.06400 0.00000 0.00000 0.00066 0.00066 1.06466 A17 2.12805 0.00000 0.00000 -0.00005 -0.00005 2.12800 A18 2.10558 0.00000 0.00000 0.00002 0.00002 2.10560 A19 2.04897 0.00000 0.00000 0.00004 0.00004 2.04901 A20 1.92564 0.00000 0.00000 -0.00026 -0.00026 1.92538 A21 1.70944 0.00000 0.00000 -0.00011 -0.00011 1.70933 A22 2.03972 0.00000 0.00000 -0.00003 -0.00003 2.03969 A23 2.08362 0.00000 0.00000 0.00000 0.00000 2.08362 A24 2.15885 0.00000 0.00000 0.00003 0.00003 2.15887 A25 2.03958 0.00000 0.00000 0.00002 0.00002 2.03960 A26 2.15621 -0.00001 0.00000 -0.00004 -0.00004 2.15617 A27 2.08682 0.00000 0.00000 0.00003 0.00003 2.08685 A28 2.13262 0.00000 0.00000 -0.00002 -0.00002 2.13260 A29 2.04597 0.00000 0.00000 0.00000 0.00000 2.04597 A30 2.10369 0.00000 0.00000 0.00002 0.00002 2.10371 A31 2.10335 0.00000 0.00000 -0.00007 -0.00007 2.10329 A32 2.07640 0.00000 0.00000 0.00002 0.00002 2.07641 A33 2.10329 0.00000 0.00000 0.00005 0.00005 2.10334 A34 2.14001 0.00000 0.00000 -0.00001 -0.00001 2.14001 A35 2.10786 0.00000 0.00000 0.00001 0.00001 2.10787 A36 2.03514 0.00000 0.00000 0.00000 0.00000 2.03514 A37 2.10756 0.00000 0.00000 0.00002 0.00002 2.10758 A38 2.14148 0.00000 0.00000 -0.00003 -0.00003 2.14145 A39 2.03402 0.00000 0.00000 0.00000 0.00000 2.03402 D1 1.49931 -0.00001 0.00000 -0.00005 -0.00005 1.49926 D2 -0.60587 0.00000 0.00000 -0.00004 -0.00004 -0.60592 D3 -1.52049 -0.00001 0.00000 -0.00011 -0.00011 -1.52060 D4 2.65751 0.00000 0.00000 -0.00010 -0.00010 2.65741 D5 -1.68846 0.00000 0.00000 0.00025 0.00025 -1.68822 D6 -2.89614 0.00000 0.00000 0.00038 0.00038 -2.89576 D7 -0.61904 0.00000 0.00000 0.00022 0.00022 -0.61882 D8 1.19000 0.00000 0.00000 0.00026 0.00026 1.19026 D9 -2.81608 0.00000 0.00000 0.00009 0.00009 -2.81599 D10 1.34504 0.00000 0.00000 0.00019 0.00019 1.34523 D11 -2.66104 0.00000 0.00000 0.00003 0.00003 -2.66102 D12 2.37178 0.00001 0.00000 0.00026 0.00026 2.37204 D13 0.02097 0.00000 0.00000 0.00002 0.00002 0.02099 D14 3.12481 0.00000 0.00000 0.00009 0.00009 3.12490 D15 -3.11424 0.00000 0.00000 0.00013 0.00013 -3.11410 D16 -0.01040 0.00000 0.00000 0.00020 0.00020 -0.01019 D17 1.43995 0.00000 0.00000 -0.00001 -0.00001 1.43994 D18 -1.71993 0.00000 0.00000 -0.00004 -0.00004 -1.71997 D19 1.25721 0.00001 0.00000 0.00007 0.00007 1.25728 D20 -1.90266 0.00001 0.00000 0.00004 0.00004 -1.90263 D21 0.05314 0.00000 0.00000 0.00018 0.00018 0.05332 D22 -3.10673 0.00000 0.00000 0.00015 0.00015 -3.10658 D23 -3.09475 0.00000 0.00000 0.00006 0.00006 -3.09468 D24 0.02856 0.00000 0.00000 0.00003 0.00003 0.02860 D25 -2.15250 0.00000 0.00000 0.00020 0.00020 -2.15230 D26 0.94286 0.00000 0.00000 0.00014 0.00014 0.94300 D27 -0.15007 0.00000 0.00000 -0.00023 -0.00023 -0.15030 D28 2.94530 0.00000 0.00000 -0.00030 -0.00030 2.94500 D29 3.02811 0.00000 0.00000 -0.00030 -0.00030 3.02781 D30 -0.15971 0.00000 0.00000 -0.00037 -0.00037 -0.16008 D31 -0.88052 0.00000 0.00000 -0.00004 -0.00004 -0.88056 D32 2.29779 0.00000 0.00000 -0.00010 -0.00010 2.29769 D33 0.20381 0.00000 0.00000 0.00026 0.00026 0.20407 D34 -2.90107 0.00000 0.00000 0.00020 0.00020 -2.90087 D35 -2.88937 0.00000 0.00000 0.00033 0.00033 -2.88904 D36 0.28894 0.00000 0.00000 0.00027 0.00027 0.28921 D37 -2.07354 0.00000 0.00000 0.00023 0.00023 -2.07331 D38 1.04755 0.00000 0.00000 0.00025 0.00025 1.04780 D39 -3.05415 0.00000 0.00000 -0.00012 -0.00012 -3.05427 D40 0.06695 0.00000 0.00000 -0.00010 -0.00010 0.06684 D41 0.03788 0.00000 0.00000 -0.00020 -0.00020 0.03769 D42 -3.12421 0.00000 0.00000 -0.00018 -0.00018 -3.12439 D43 -0.14226 0.00000 0.00000 -0.00008 -0.00008 -0.14234 D44 3.04493 0.00000 0.00000 -0.00012 -0.00012 3.04481 D45 2.96415 0.00000 0.00000 -0.00002 -0.00002 2.96412 D46 -0.13185 0.00000 0.00000 -0.00007 -0.00007 -0.13192 D47 -3.11141 0.00000 0.00000 0.00003 0.00003 -3.11138 D48 0.04847 0.00000 0.00000 0.00002 0.00002 0.04849 D49 0.06784 0.00000 0.00000 -0.00003 -0.00003 0.06781 D50 -3.05547 0.00000 0.00000 -0.00004 -0.00004 -3.05550 D51 0.01284 0.00000 0.00000 -0.00014 -0.00014 0.01269 D52 -3.11019 0.00000 0.00000 -0.00011 -0.00011 -3.11030 D53 3.10735 0.00000 0.00000 -0.00010 -0.00010 3.10726 D54 -0.01567 0.00000 0.00000 -0.00007 -0.00007 -0.01574 Item Value Threshold Converged? Maximum Force 0.000018 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.001607 0.001800 YES RMS Displacement 0.000379 0.001200 YES Predicted change in Energy=-1.234015D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4671 -DE/DX = 0.0 ! ! R2 R(1,3) 1.4668 -DE/DX = 0.0 ! ! R3 R(1,4) 3.3292 -DE/DX = 0.0 ! ! R4 R(1,5) 3.1956 -DE/DX = 0.0 ! ! R5 R(1,6) 3.7538 -DE/DX = 0.0 ! ! R6 R(2,4) 3.9952 -DE/DX = 0.0 ! ! R7 R(2,5) 3.4451 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3567 -DE/DX = 0.0 ! ! R9 R(4,9) 1.4504 -DE/DX = 0.0 ! ! R10 R(4,10) 1.0865 -DE/DX = 0.0 ! ! R11 R(5,6) 1.4626 -DE/DX = 0.0 ! ! R12 R(5,11) 1.0868 -DE/DX = 0.0 ! ! R13 R(6,7) 1.4959 -DE/DX = 0.0 ! ! R14 R(6,14) 1.3526 -DE/DX = 0.0 ! ! R15 R(7,8) 1.4619 -DE/DX = 0.0 ! ! R16 R(7,17) 1.3524 -DE/DX = 0.0 ! ! R17 R(8,9) 1.3527 -DE/DX = 0.0 ! ! R18 R(8,12) 1.0872 -DE/DX = 0.0 ! ! R19 R(9,13) 1.0862 -DE/DX = 0.0 ! ! R20 R(14,15) 1.085 -DE/DX = 0.0 ! ! R21 R(14,16) 1.0859 -DE/DX = 0.0 ! ! R22 R(17,18) 1.0861 -DE/DX = 0.0 ! ! R23 R(17,19) 1.0849 -DE/DX = 0.0 ! ! A1 A(2,1,3) 118.166 -DE/DX = 0.0 ! ! A2 A(2,1,6) 88.9617 -DE/DX = 0.0 ! ! A3 A(3,1,4) 88.3194 -DE/DX = 0.0 ! ! A4 A(3,1,5) 110.1507 -DE/DX = 0.0 ! ! A5 A(3,1,6) 128.1503 -DE/DX = 0.0 ! ! A6 A(4,1,6) 40.1798 -DE/DX = 0.0 ! ! A7 A(1,4,9) 107.0794 -DE/DX = 0.0 ! ! A8 A(1,4,10) 90.2976 -DE/DX = 0.0 ! ! A9 A(2,4,9) 125.5091 -DE/DX = 0.0 ! ! A10 A(2,4,10) 88.2304 -DE/DX = 0.0 ! ! A11 A(5,4,9) 120.6674 -DE/DX = 0.0 ! ! A12 A(5,4,10) 120.2981 -DE/DX = 0.0 ! ! A13 A(9,4,10) 119.0335 -DE/DX = 0.0 ! ! A14 A(1,5,11) 84.0517 -DE/DX = 0.0 ! ! A15 A(2,5,6) 101.6552 -DE/DX = 0.0 ! ! A16 A(2,5,11) 60.9625 -DE/DX = 0.0 ! ! A17 A(4,5,6) 121.9284 -DE/DX = 0.0 ! ! A18 A(4,5,11) 120.6406 -DE/DX = 0.0 ! ! A19 A(6,5,11) 117.3974 -DE/DX = 0.0 ! ! A20 A(1,6,7) 110.3311 -DE/DX = 0.0 ! ! A21 A(1,6,14) 97.9436 -DE/DX = 0.0 ! ! A22 A(5,6,7) 116.8673 -DE/DX = 0.0 ! ! A23 A(5,6,14) 119.3827 -DE/DX = 0.0 ! ! A24 A(7,6,14) 123.6928 -DE/DX = 0.0 ! ! A25 A(6,7,8) 116.8593 -DE/DX = 0.0 ! ! A26 A(6,7,17) 123.5417 -DE/DX = 0.0 ! ! A27 A(8,7,17) 119.566 -DE/DX = 0.0 ! ! A28 A(7,8,9) 122.1899 -DE/DX = 0.0 ! ! A29 A(7,8,12) 117.2253 -DE/DX = 0.0 ! ! A30 A(9,8,12) 120.5327 -DE/DX = 0.0 ! ! A31 A(4,9,8) 120.5132 -DE/DX = 0.0 ! ! A32 A(4,9,13) 118.9687 -DE/DX = 0.0 ! ! A33 A(8,9,13) 120.5097 -DE/DX = 0.0 ! ! A34 A(6,14,15) 122.6138 -DE/DX = 0.0 ! ! A35 A(6,14,16) 120.7716 -DE/DX = 0.0 ! ! A36 A(15,14,16) 116.6049 -DE/DX = 0.0 ! ! A37 A(7,17,18) 120.7541 -DE/DX = 0.0 ! ! A38 A(7,17,19) 122.6976 -DE/DX = 0.0 ! ! A39 A(18,17,19) 116.5406 -DE/DX = 0.0 ! ! D1 D(3,1,4,9) 85.9043 -DE/DX = 0.0 ! ! D2 D(3,1,4,10) -34.7139 -DE/DX = 0.0 ! ! D3 D(6,1,4,9) -87.1179 -DE/DX = 0.0 ! ! D4 D(6,1,4,10) 152.2639 -DE/DX = 0.0 ! ! D5 D(3,1,5,11) -96.7419 -DE/DX = 0.0 ! ! D6 D(2,1,6,7) -165.9367 -DE/DX = 0.0 ! ! D7 D(2,1,6,14) -35.4682 -DE/DX = 0.0 ! ! D8 D(3,1,6,7) 68.1821 -DE/DX = 0.0 ! ! D9 D(3,1,6,14) -161.3494 -DE/DX = 0.0 ! ! D10 D(4,1,6,7) 77.065 -DE/DX = 0.0 ! ! D11 D(4,1,6,14) -152.4664 -DE/DX = 0.0 ! ! D12 D(1,2,4,5) 135.893 -DE/DX = 0.0 ! ! D13 D(9,4,5,6) 1.2018 -DE/DX = 0.0 ! ! D14 D(9,4,5,11) 179.0387 -DE/DX = 0.0 ! ! D15 D(10,4,5,6) -178.4327 -DE/DX = 0.0 ! ! D16 D(10,4,5,11) -0.5958 -DE/DX = 0.0 ! ! D17 D(1,4,9,8) 82.503 -DE/DX = 0.0 ! ! D18 D(1,4,9,13) -98.5445 -DE/DX = 0.0 ! ! D19 D(2,4,9,8) 72.033 -DE/DX = 0.0 ! ! D20 D(2,4,9,13) -109.0145 -DE/DX = 0.0 ! ! D21 D(5,4,9,8) 3.0449 -DE/DX = 0.0 ! ! D22 D(5,4,9,13) -178.0025 -DE/DX = 0.0 ! ! D23 D(10,4,9,8) -177.316 -DE/DX = 0.0 ! ! D24 D(10,4,9,13) 1.6365 -DE/DX = 0.0 ! ! D25 D(2,5,6,7) -123.3294 -DE/DX = 0.0 ! ! D26 D(2,5,6,14) 54.022 -DE/DX = 0.0 ! ! D27 D(4,5,6,7) -8.5984 -DE/DX = 0.0 ! ! D28 D(4,5,6,14) 168.753 -DE/DX = 0.0 ! ! D29 D(11,5,6,7) 173.4978 -DE/DX = 0.0 ! ! D30 D(11,5,6,14) -9.1508 -DE/DX = 0.0 ! ! D31 D(1,6,7,8) -50.4499 -DE/DX = 0.0 ! ! D32 D(1,6,7,17) 131.6538 -DE/DX = 0.0 ! ! D33 D(5,6,7,8) 11.6774 -DE/DX = 0.0 ! ! D34 D(5,6,7,17) -166.2189 -DE/DX = 0.0 ! ! D35 D(14,6,7,8) -165.5486 -DE/DX = 0.0 ! ! D36 D(14,6,7,17) 16.5551 -DE/DX = 0.0 ! ! D37 D(1,6,14,15) -118.805 -DE/DX = 0.0 ! ! D38 D(1,6,14,16) 60.0204 -DE/DX = 0.0 ! ! D39 D(5,6,14,15) -174.9897 -DE/DX = 0.0 ! ! D40 D(5,6,14,16) 3.8357 -DE/DX = 0.0 ! ! D41 D(7,6,14,15) 2.1704 -DE/DX = 0.0 ! ! D42 D(7,6,14,16) -179.0042 -DE/DX = 0.0 ! ! D43 D(6,7,8,9) -8.151 -DE/DX = 0.0 ! ! D44 D(6,7,8,12) 174.4615 -DE/DX = 0.0 ! ! D45 D(17,7,8,9) 169.8331 -DE/DX = 0.0 ! ! D46 D(17,7,8,12) -7.5543 -DE/DX = 0.0 ! ! D47 D(6,7,17,18) -178.2706 -DE/DX = 0.0 ! ! D48 D(6,7,17,19) 2.777 -DE/DX = 0.0 ! ! D49 D(8,7,17,18) 3.8871 -DE/DX = 0.0 ! ! D50 D(8,7,17,19) -175.0653 -DE/DX = 0.0 ! ! D51 D(7,8,9,4) 0.7355 -DE/DX = 0.0 ! ! D52 D(7,8,9,13) -178.2008 -DE/DX = 0.0 ! ! D53 D(12,8,9,4) 178.0383 -DE/DX = 0.0 ! ! 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,0.00000250,-0.00000337,0.00000367,-0.00000360,-0.00000245,-0.00000660 ,-0.00000035,0.00000099,-0.00000028,0.00000318,0.00000110,0.00000164,0 .00000876,-0.00000251,0.00000020,-0.00000258,-0.00000049,-0.00000544,0 .00000101,0.00000232,0.00000525,-0.00000098,-0.00000102,0.00000183,0., -0.00000209,-0.00000043,0.00000183,0.00000142,0.00000073|||@ WE HAVE SEEN THAT MAN ON THE AVERAGE DOES NOT LIVE ABOVE TWO-AND-TWENTY YEARS. DURING THESE TWO AND TWENTY YEARS HE IS LIABLE TO TWO AND TWENTY THOUSAND EVILS, MANY OF WHICH ARE INCURABLE. YET EVEN IN THIS DREADFUL STATE MEN STILL STRUT AND POSE ON THE STAGE OF LIFE. THEY MAKE LOVE AT THE RISK OF DESTRUCTION, INTRIGUE, CARRY ON WAR, AND FORM PROJECTS, JUST AS IF THEY WERE TO LIVE IN LUXURY AND HAPPINESS FOR A THOUSAND AGES. -- VOLTAIRE Job cpu time: 0 days 0 hours 7 minutes 24.0 seconds. File lengths (MBytes): RWF= 86 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Wed Nov 16 16:50:32 2016.