Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4500. 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 10-Mar-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=H:\3rd Year\Computational_Transition_States\Exercise 2\exo_extra_work\exo_e xtra_transitionstate_attempt1.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=grid=ult rafine pop=full gfprint ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,24=100,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=3,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=1/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.46397 0.21265 -0.33657 C 1.34374 -1.25586 -0.44976 C -0.36873 -0.03058 1.36911 C 0.62284 0.85688 0.70622 C 0.75867 -2.00924 0.52513 H 0.83048 -3.09426 0.52504 C -0.10572 -1.37588 1.47873 H -0.63945 -2.00078 2.19412 H -1.05231 0.45959 2.07255 H 1.83477 -1.72114 -1.30561 O -0.7117 -0.82089 -1.31993 C 0.75258 2.13912 1.07604 H 0.13472 2.6079 1.82841 H 1.48016 2.81357 0.64788 C 2.29444 0.89617 -1.13901 H 2.42012 1.96882 -1.09552 H 2.89981 0.43 -1.90322 S -1.59941 -0.08265 -0.45372 O -2.14937 1.22827 -0.5655 Add virtual bond connecting atoms O11 and C2 Dist= 4.30D+00. Add virtual bond connecting atoms S18 and C3 Dist= 4.16D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4778 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.4866 calculate D2E/DX2 analytically ! ! R3 R(1,15) 1.3419 calculate D2E/DX2 analytically ! ! R4 R(2,5) 1.3639 calculate D2E/DX2 analytically ! ! R5 R(2,10) 1.0909 calculate D2E/DX2 analytically ! ! R6 R(2,11) 2.274 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.4867 calculate D2E/DX2 analytically ! ! R8 R(3,7) 1.3751 calculate D2E/DX2 analytically ! ! R9 R(3,9) 1.0965 calculate D2E/DX2 analytically ! ! R10 R(3,18) 2.2 calculate D2E/DX2 analytically ! ! R11 R(4,12) 1.3408 calculate D2E/DX2 analytically ! ! R12 R(5,6) 1.0874 calculate D2E/DX2 analytically ! ! R13 R(5,7) 1.4345 calculate D2E/DX2 analytically ! ! R14 R(7,8) 1.0896 calculate D2E/DX2 analytically ! ! R15 R(11,18) 1.4434 calculate D2E/DX2 analytically ! ! R16 R(12,13) 1.0805 calculate D2E/DX2 analytically ! ! R17 R(12,14) 1.0805 calculate D2E/DX2 analytically ! ! R18 R(15,16) 1.0809 calculate D2E/DX2 analytically ! ! R19 R(15,17) 1.0806 calculate D2E/DX2 analytically ! ! R20 R(18,19) 1.426 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 115.9976 calculate D2E/DX2 analytically ! ! A2 A(2,1,15) 120.7115 calculate D2E/DX2 analytically ! ! A3 A(4,1,15) 123.2907 calculate D2E/DX2 analytically ! ! A4 A(1,2,5) 121.942 calculate D2E/DX2 analytically ! ! A5 A(1,2,10) 116.5712 calculate D2E/DX2 analytically ! ! A6 A(1,2,11) 84.9958 calculate D2E/DX2 analytically ! ! A7 A(5,2,10) 121.2144 calculate D2E/DX2 analytically ! ! A8 A(5,2,11) 89.5094 calculate D2E/DX2 analytically ! ! A9 A(10,2,11) 100.8487 calculate D2E/DX2 analytically ! ! A10 A(4,3,7) 119.4697 calculate D2E/DX2 analytically ! ! A11 A(4,3,9) 115.7852 calculate D2E/DX2 analytically ! ! A12 A(4,3,18) 91.019 calculate D2E/DX2 analytically ! ! A13 A(7,3,9) 120.3586 calculate D2E/DX2 analytically ! ! A14 A(7,3,18) 98.62 calculate D2E/DX2 analytically ! ! A15 A(9,3,18) 101.1498 calculate D2E/DX2 analytically ! ! A16 A(1,4,3) 115.5609 calculate D2E/DX2 analytically ! ! A17 A(1,4,12) 123.5836 calculate D2E/DX2 analytically ! ! A18 A(3,4,12) 120.8257 calculate D2E/DX2 analytically ! ! A19 A(2,5,6) 121.5186 calculate D2E/DX2 analytically ! ! A20 A(2,5,7) 119.3251 calculate D2E/DX2 analytically ! ! A21 A(6,5,7) 118.7122 calculate D2E/DX2 analytically ! ! A22 A(3,7,5) 119.6175 calculate D2E/DX2 analytically ! ! A23 A(3,7,8) 121.3143 calculate D2E/DX2 analytically ! ! A24 A(5,7,8) 118.5833 calculate D2E/DX2 analytically ! ! A25 A(2,11,18) 115.0928 calculate D2E/DX2 analytically ! ! A26 A(4,12,13) 123.4771 calculate D2E/DX2 analytically ! ! A27 A(4,12,14) 123.5582 calculate D2E/DX2 analytically ! ! A28 A(13,12,14) 112.9631 calculate D2E/DX2 analytically ! ! A29 A(1,15,16) 123.5995 calculate D2E/DX2 analytically ! ! A30 A(1,15,17) 123.3553 calculate D2E/DX2 analytically ! ! A31 A(16,15,17) 113.0424 calculate D2E/DX2 analytically ! ! A32 A(3,18,11) 99.5151 calculate D2E/DX2 analytically ! ! A33 A(3,18,19) 105.007 calculate D2E/DX2 analytically ! ! A34 A(11,18,19) 131.3263 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,5) -15.0287 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,10) 170.9003 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,11) 71.2604 calculate D2E/DX2 analytically ! ! D4 D(15,1,2,5) 164.793 calculate D2E/DX2 analytically ! ! D5 D(15,1,2,10) -9.278 calculate D2E/DX2 analytically ! ! D6 D(15,1,2,11) -108.9178 calculate D2E/DX2 analytically ! ! D7 D(2,1,4,3) -8.255 calculate D2E/DX2 analytically ! ! D8 D(2,1,4,12) 169.7667 calculate D2E/DX2 analytically ! ! D9 D(15,1,4,3) 171.9284 calculate D2E/DX2 analytically ! ! D10 D(15,1,4,12) -10.0499 calculate D2E/DX2 analytically ! ! D11 D(2,1,15,16) -179.889 calculate D2E/DX2 analytically ! ! D12 D(2,1,15,17) 0.7523 calculate D2E/DX2 analytically ! ! D13 D(4,1,15,16) -0.0807 calculate D2E/DX2 analytically ! ! D14 D(4,1,15,17) -179.4393 calculate D2E/DX2 analytically ! ! D15 D(1,2,5,6) -168.8027 calculate D2E/DX2 analytically ! ! D16 D(1,2,5,7) 18.9442 calculate D2E/DX2 analytically ! ! D17 D(10,2,5,6) 4.9959 calculate D2E/DX2 analytically ! ! D18 D(10,2,5,7) -167.2573 calculate D2E/DX2 analytically ! ! D19 D(11,2,5,6) 107.4052 calculate D2E/DX2 analytically ! ! D20 D(11,2,5,7) -64.848 calculate D2E/DX2 analytically ! ! D21 D(1,2,11,18) -58.8109 calculate D2E/DX2 analytically ! ! D22 D(5,2,11,18) 63.3199 calculate D2E/DX2 analytically ! ! D23 D(10,2,11,18) -174.941 calculate D2E/DX2 analytically ! ! D24 D(7,3,4,1) 28.76 calculate D2E/DX2 analytically ! ! D25 D(7,3,4,12) -149.3208 calculate D2E/DX2 analytically ! ! D26 D(9,3,4,1) -174.6478 calculate D2E/DX2 analytically ! ! D27 D(9,3,4,12) 7.2714 calculate D2E/DX2 analytically ! ! D28 D(18,3,4,1) -71.7399 calculate D2E/DX2 analytically ! ! D29 D(18,3,4,12) 110.1793 calculate D2E/DX2 analytically ! ! D30 D(4,3,7,5) -26.4064 calculate D2E/DX2 analytically ! ! D31 D(4,3,7,8) 161.6955 calculate D2E/DX2 analytically ! ! D32 D(9,3,7,5) 178.0853 calculate D2E/DX2 analytically ! ! D33 D(9,3,7,8) 6.1872 calculate D2E/DX2 analytically ! ! D34 D(18,3,7,5) 69.6969 calculate D2E/DX2 analytically ! ! D35 D(18,3,7,8) -102.2012 calculate D2E/DX2 analytically ! ! D36 D(4,3,18,11) 67.6225 calculate D2E/DX2 analytically ! ! D37 D(4,3,18,19) -69.9502 calculate D2E/DX2 analytically ! ! D38 D(7,3,18,11) -52.4013 calculate D2E/DX2 analytically ! ! D39 D(7,3,18,19) 170.026 calculate D2E/DX2 analytically ! ! D40 D(9,3,18,11) -175.8298 calculate D2E/DX2 analytically ! ! D41 D(9,3,18,19) 46.5974 calculate D2E/DX2 analytically ! ! D42 D(1,4,12,13) 179.4703 calculate D2E/DX2 analytically ! ! D43 D(1,4,12,14) -0.0348 calculate D2E/DX2 analytically ! ! D44 D(3,4,12,13) -2.6081 calculate D2E/DX2 analytically ! ! D45 D(3,4,12,14) 177.8868 calculate D2E/DX2 analytically ! ! D46 D(2,5,7,3) 2.2555 calculate D2E/DX2 analytically ! ! D47 D(2,5,7,8) 174.3745 calculate D2E/DX2 analytically ! ! D48 D(6,5,7,3) -170.216 calculate D2E/DX2 analytically ! ! D49 D(6,5,7,8) 1.903 calculate D2E/DX2 analytically ! ! D50 D(2,11,18,3) -6.0072 calculate D2E/DX2 analytically ! ! D51 D(2,11,18,19) 113.7949 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 114 maximum allowed number of steps= 114. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.463972 0.212652 -0.336573 2 6 0 1.343741 -1.255855 -0.449757 3 6 0 -0.368726 -0.030578 1.369113 4 6 0 0.622837 0.856875 0.706222 5 6 0 0.758674 -2.009237 0.525125 6 1 0 0.830478 -3.094262 0.525037 7 6 0 -0.105719 -1.375881 1.478726 8 1 0 -0.639452 -2.000782 2.194115 9 1 0 -1.052312 0.459585 2.072549 10 1 0 1.834770 -1.721143 -1.305613 11 8 0 -0.711704 -0.820891 -1.319933 12 6 0 0.752583 2.139125 1.076035 13 1 0 0.134723 2.607901 1.828413 14 1 0 1.480161 2.813566 0.647883 15 6 0 2.294442 0.896169 -1.139008 16 1 0 2.420123 1.968818 -1.095521 17 1 0 2.899811 0.430004 -1.903216 18 16 0 -1.599407 -0.082645 -0.453719 19 8 0 -2.149373 1.228266 -0.565498 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.477761 0.000000 3 C 2.515414 2.782469 0.000000 4 C 1.486591 2.513885 1.486672 0.000000 5 C 2.485309 1.363922 2.428670 2.875038 0.000000 6 H 3.475538 2.143222 3.396574 3.960736 1.087398 7 C 2.877964 2.415448 1.375146 2.472399 1.434458 8 H 3.965862 3.387924 2.153050 3.460260 2.177236 9 H 3.492353 3.878896 1.096527 2.197911 3.430637 10 H 2.194560 1.090913 3.855848 3.487469 2.143031 11 O 2.601687 2.274039 2.823685 2.949780 2.641669 12 C 2.492556 3.768740 2.459845 1.340806 4.184787 13 H 3.491602 4.645470 2.725067 2.136272 4.837958 14 H 2.781037 4.217062 3.468099 2.137065 4.878016 15 C 1.341931 2.451552 3.773857 2.490117 3.683654 16 H 2.138772 3.460365 4.224889 2.777217 4.605630 17 H 2.136176 2.715882 4.647968 3.489412 4.053542 18 S 3.079808 3.168368 2.200001 2.677037 3.198506 19 O 3.760338 4.287901 2.915152 3.072515 4.486382 6 7 8 9 10 6 H 0.000000 7 C 2.176883 0.000000 8 H 2.478349 1.089566 0.000000 9 H 4.309237 2.148860 2.497726 0.000000 10 H 2.499067 3.411341 4.295121 4.950030 0.000000 11 O 3.309147 2.916800 3.707546 3.642055 2.700961 12 C 5.262890 3.640619 4.508514 2.659237 4.663158 13 H 5.890461 4.006322 4.687541 2.466560 5.608289 14 H 5.944713 4.555961 5.482840 3.739561 4.950301 15 C 4.564622 4.216102 5.301865 4.658913 2.662589 16 H 5.548690 4.918703 5.995034 4.936827 3.742003 17 H 4.753841 4.871546 5.934916 5.605966 2.473636 18 S 3.991509 2.763676 3.407607 2.641090 3.899227 19 O 5.362185 3.890624 4.508001 2.958666 5.012004 11 12 13 14 15 11 O 0.000000 12 C 4.080011 0.000000 13 H 4.731293 1.080544 0.000000 14 H 4.678231 1.080534 1.801708 0.000000 15 C 3.466690 2.971310 4.049691 2.744530 0.000000 16 H 4.200140 2.743237 3.765750 2.153273 1.080862 17 H 3.866264 4.050632 5.129718 3.768936 1.080646 18 S 1.443382 3.578864 3.931205 4.368673 4.073053 19 O 2.614404 3.456247 3.584871 4.142341 4.492960 16 17 18 19 16 H 0.000000 17 H 1.802892 0.000000 18 S 4.558183 4.754662 0.000000 19 O 4.659360 5.284030 1.425989 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.463972 0.212651 -0.336573 2 6 0 1.343740 -1.255856 -0.449757 3 6 0 -0.368726 -0.030578 1.369113 4 6 0 0.622838 0.856875 0.706222 5 6 0 0.758673 -2.009237 0.525125 6 1 0 0.830476 -3.094262 0.525037 7 6 0 -0.105720 -1.375881 1.478726 8 1 0 -0.639453 -2.000781 2.194115 9 1 0 -1.052312 0.459586 2.072549 10 1 0 1.834769 -1.721144 -1.305613 11 8 0 -0.711705 -0.820890 -1.319933 12 6 0 0.752585 2.139125 1.076035 13 1 0 0.134725 2.607901 1.828413 14 1 0 1.480163 2.813565 0.647883 15 6 0 2.294443 0.896168 -1.139008 16 1 0 2.420124 1.968816 -1.095521 17 1 0 2.899811 0.430002 -1.903216 18 16 0 -1.599407 -0.082644 -0.453719 19 8 0 -2.149372 1.228268 -0.565498 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3152244 1.0814193 0.9152936 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 2.766506474352 0.401852357413 -0.636030643405 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 2.539300842226 -2.373223535568 -0.849917406029 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 -0.696791156134 -0.057783272022 2.587248765293 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 1.176992547548 1.619258523981 1.334566319338 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C5 Shell 5 SP 6 bf 17 - 20 1.433683432462 -3.796908404368 0.992342585851 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H6 Shell 6 S 6 bf 21 - 21 1.569371872559 -5.847308598000 0.992176289951 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C7 Shell 7 SP 6 bf 22 - 25 -0.199781759315 -2.600037860494 2.794387315897 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H8 Shell 8 S 6 bf 26 - 26 -1.208391795465 -3.780928894861 4.146276604376 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H9 Shell 9 S 6 bf 27 - 27 -1.988580827042 0.868491475222 3.916550157305 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H10 Shell 10 S 6 bf 28 - 28 3.467210551524 -3.252491087014 -2.467250855216 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom O11 Shell 11 SP 6 bf 29 - 32 -1.344926705643 -1.551257941306 -2.494311733439 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom C12 Shell 12 SP 6 bf 33 - 36 1.422178674036 4.042359683868 2.033411609719 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H13 Shell 13 S 6 bf 37 - 37 0.254593114256 4.928218770162 3.455199978127 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H14 Shell 14 S 6 bf 38 - 38 2.797102738854 5.316867490888 1.224321586471 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C15 Shell 15 SP 6 bf 39 - 42 4.335868252608 1.693511180825 -2.152413032847 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H16 Shell 16 S 6 bf 43 - 43 4.573372361265 3.720523858984 -2.070234512506 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H17 Shell 17 S 6 bf 44 - 44 5.479849246763 0.812586186216 -3.596556861407 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom S18 Shell 18 SPD 6 bf 45 - 53 -3.022441272908 -0.156173992092 -0.857404500968 0.1312982083D+02 -0.9737395526D-02 -0.8104943356D-02 0.6633434386D-02 0.3780719926D+01 -0.7265876782D-01 -0.1715478915D-01 0.5958177963D-01 0.1487051804D+01 -0.1716155198D+00 0.7369785762D-01 0.2401949582D+00 0.6796332161D+00 0.1289776243D+00 0.3965149986D+00 0.4648114679D+00 0.3382303503D+00 0.7288614510D+00 0.4978084880D+00 0.3434092326D+00 0.1737022754D+00 0.3013317422D+00 0.1174825823D+00 0.5389056980D-01 Atom O19 Shell 19 SP 6 bf 54 - 57 -4.061724637218 2.321089520065 -1.068636198375 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 348.3721873055 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Nonelectrostatic core Hamiltonian diagonalized for initial guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.978697263486E-02 A.U. after 20 cycles NFock= 19 Conv=0.83D-08 -V/T= 1.0003 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.43D-02 Max=1.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.94D-03 Max=8.24D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.27D-03 Max=1.26D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.89D-04 Max=4.34D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.03D-05 Max=1.01D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.65D-05 Max=2.43D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.03D-06 Max=7.88D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.10D-06 Max=2.20D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.92D-07 Max=4.56D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 42 RMS=1.33D-07 Max=8.38D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 16 RMS=2.60D-08 Max=1.82D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.94D-09 Max=3.25D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.17046 -1.10443 -1.07622 -1.01786 -0.99503 Alpha occ. eigenvalues -- -0.90615 -0.84847 -0.77384 -0.73753 -0.71879 Alpha occ. eigenvalues -- -0.63565 -0.60973 -0.60212 -0.57615 -0.53760 Alpha occ. eigenvalues -- -0.53685 -0.52964 -0.52167 -0.51231 -0.49260 Alpha occ. eigenvalues -- -0.46885 -0.45633 -0.43656 -0.42856 -0.42574 Alpha occ. eigenvalues -- -0.40490 -0.38489 -0.34575 -0.31033 Alpha virt. eigenvalues -- -0.04147 -0.00376 0.02422 0.03462 0.04196 Alpha virt. eigenvalues -- 0.08489 0.10792 0.13134 0.13520 0.14892 Alpha virt. eigenvalues -- 0.15975 0.17355 0.18671 0.19278 0.20323 Alpha virt. eigenvalues -- 0.20704 0.21102 0.21388 0.21596 0.22039 Alpha virt. eigenvalues -- 0.22307 0.22423 0.23493 0.29373 0.30217 Alpha virt. eigenvalues -- 0.30839 0.31392 0.34411 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17046 -1.10443 -1.07622 -1.01786 -0.99503 1 1 C 1S 0.09358 -0.30706 -0.19568 -0.34471 0.28238 2 1PX -0.03634 0.04070 0.00654 -0.06296 0.10761 3 1PY -0.00846 0.03698 -0.00652 -0.15285 -0.11075 4 1PZ 0.01932 -0.04025 -0.02572 0.04548 -0.13440 5 2 C 1S 0.07761 -0.30023 -0.14032 0.07505 0.39735 6 1PX -0.02616 0.05100 -0.00051 -0.07469 0.01875 7 1PY 0.02084 -0.04175 -0.02896 -0.13683 0.02322 8 1PZ 0.02506 -0.08011 -0.03899 0.09380 0.01019 9 3 C 1S 0.16021 -0.28662 -0.16976 0.16350 -0.34403 10 1PX 0.00379 -0.08679 -0.04401 -0.01902 -0.02967 11 1PY -0.00907 0.06293 -0.00649 -0.17793 -0.05821 12 1PZ -0.05962 0.04192 0.01203 0.02933 -0.00939 13 4 C 1S 0.13255 -0.29438 -0.22066 -0.28538 -0.32184 14 1PX -0.03308 -0.00759 -0.00610 -0.09765 0.10364 15 1PY -0.03573 0.07004 0.00923 -0.13802 -0.10333 16 1PZ -0.01200 0.01425 -0.00047 0.06190 -0.13985 17 5 C 1S 0.07927 -0.29716 -0.12264 0.33128 0.21629 18 1PX -0.01501 0.01864 -0.00528 -0.05606 0.07850 19 1PY 0.04106 -0.11258 -0.04759 0.04785 0.03283 20 1PZ -0.00192 0.01114 -0.00087 0.04352 -0.10820 21 6 H 1S 0.01907 -0.08627 -0.03521 0.12601 0.08588 22 7 C 1S 0.10853 -0.30788 -0.13234 0.38321 -0.11315 23 1PX -0.00085 -0.04171 -0.02318 0.02348 0.06516 24 1PY 0.04162 -0.06401 -0.03819 0.00198 -0.12131 25 1PZ -0.03724 0.07908 0.02111 -0.05614 -0.05122 26 8 H 1S 0.02962 -0.09220 -0.03996 0.15061 -0.04964 27 9 H 1S 0.05548 -0.08070 -0.06669 0.04812 -0.16422 28 10 H 1S 0.01902 -0.09211 -0.04492 0.00759 0.17798 29 11 O 1S 0.40750 -0.15764 0.59599 -0.08813 0.02788 30 1PX -0.13297 -0.01920 -0.13600 0.01992 0.02113 31 1PY 0.14639 0.00443 0.08902 -0.02531 -0.00162 32 1PZ 0.14023 -0.05601 0.11311 0.00293 -0.00127 33 12 C 1S 0.04710 -0.12557 -0.13106 -0.30344 -0.33537 34 1PX -0.01018 0.00276 0.00507 -0.01812 0.04411 35 1PY -0.03213 0.07524 0.06224 0.08629 0.10626 36 1PZ -0.01003 0.02129 0.01819 0.05576 -0.00221 37 13 H 1S 0.01703 -0.04003 -0.04584 -0.09891 -0.14703 38 14 H 1S 0.01331 -0.04385 -0.04739 -0.13745 -0.10510 39 15 C 1S 0.02764 -0.13519 -0.11001 -0.36125 0.27530 40 1PX -0.01678 0.05063 0.03401 0.07870 -0.04035 41 1PY -0.00902 0.04141 0.02369 0.03344 -0.09259 42 1PZ 0.01283 -0.04977 -0.03791 -0.08256 0.02946 43 16 H 1S 0.00982 -0.04618 -0.04203 -0.15421 0.07699 44 17 H 1S 0.00758 -0.04494 -0.03607 -0.12549 0.12730 45 18 S 1S 0.61907 0.12754 0.07634 0.00789 -0.00376 46 1PX 0.08555 -0.16242 0.20953 -0.02312 -0.03799 47 1PY 0.11699 0.21845 -0.30847 0.01688 0.02367 48 1PZ -0.13695 -0.03280 -0.17803 0.05324 -0.05912 49 1D 0 -0.03046 -0.02561 0.02419 -0.00202 -0.00993 50 1D+1 -0.03078 0.00490 -0.04727 0.00958 -0.00537 51 1D-1 0.02603 -0.01008 0.04160 -0.00770 -0.00257 52 1D+2 -0.03124 -0.03516 0.03126 -0.00391 -0.00663 53 1D-2 -0.07522 -0.02546 -0.00911 -0.00095 -0.00984 54 19 O 1S 0.42254 0.41499 -0.42145 0.04746 0.09200 55 1PX 0.11701 0.05117 -0.03840 0.00075 -0.00035 56 1PY -0.22336 -0.14741 0.10648 -0.01327 -0.02318 57 1PZ 0.00240 0.00563 -0.03806 0.00945 -0.01439 6 7 8 9 10 O O O O O Eigenvalues -- -0.90615 -0.84847 -0.77384 -0.73753 -0.71879 1 1 C 1S 0.13796 -0.14296 -0.23718 0.09315 0.17420 2 1PX 0.11530 0.13754 0.16318 0.00935 0.00531 3 1PY 0.11677 0.18807 -0.14900 -0.13702 -0.15433 4 1PZ -0.12186 -0.09634 -0.21517 -0.02398 -0.02796 5 2 C 1S -0.29630 -0.21429 0.26311 0.10788 0.11147 6 1PX 0.05002 -0.03317 0.08439 0.04893 0.08136 7 1PY 0.15684 -0.13190 -0.14117 0.14203 0.20105 8 1PZ -0.07935 0.04762 -0.12913 -0.10112 -0.07816 9 3 C 1S 0.27618 -0.22319 0.25888 0.00515 -0.15155 10 1PX -0.05190 -0.03464 -0.16312 0.02684 -0.09848 11 1PY -0.16231 -0.13891 0.05691 -0.14151 -0.21834 12 1PZ 0.05612 0.06794 0.13003 0.14415 0.02109 13 4 C 1S -0.14927 -0.13814 -0.23321 -0.07918 -0.17715 14 1PX -0.02682 0.09145 -0.19179 0.07396 0.12907 15 1PY -0.17927 0.24703 0.11802 0.03528 0.08264 16 1PZ -0.04431 0.01885 0.21423 0.01979 -0.10024 17 5 C 1S -0.29019 0.28125 -0.06119 -0.19116 -0.18900 18 1PX -0.11828 -0.12189 0.12594 -0.02189 -0.05192 19 1PY 0.00984 -0.10246 -0.00615 0.09621 0.10360 20 1PZ 0.15824 0.16733 -0.18922 0.02636 0.05839 21 6 H 1S -0.14016 0.18013 -0.01942 -0.14482 -0.15187 22 7 C 1S 0.26391 0.30518 -0.10009 0.16571 0.17222 23 1PX -0.11911 0.04047 -0.11059 -0.06850 -0.11069 24 1PY 0.13833 -0.22658 0.16407 0.05795 -0.03089 25 1PZ 0.08628 -0.00350 0.06201 0.12905 0.08138 26 8 H 1S 0.13734 0.20043 -0.04555 0.12814 0.15667 27 9 H 1S 0.11876 -0.09552 0.24237 0.00889 -0.08196 28 10 H 1S -0.12208 -0.09102 0.23935 0.07603 0.05611 29 11 O 1S -0.05077 0.06030 -0.01869 0.42203 -0.28783 30 1PX -0.01753 -0.04966 0.00761 0.14676 -0.10036 31 1PY 0.00929 -0.01070 -0.01333 -0.10739 0.08676 32 1PZ 0.00440 -0.02459 0.01659 -0.15818 0.10624 33 12 C 1S -0.34531 0.30126 0.18424 0.12039 0.21396 34 1PX 0.00994 0.04623 -0.07065 0.02416 0.06494 35 1PY 0.03759 0.08094 0.12869 0.07589 0.19212 36 1PZ 0.00333 -0.01057 0.11140 0.03414 0.01022 37 13 H 1S -0.15111 0.13970 0.18785 0.08380 0.13549 38 14 H 1S -0.13757 0.19379 0.08706 0.08148 0.18837 39 15 C 1S 0.36160 0.28303 0.19004 -0.13305 -0.21044 40 1PX -0.02003 0.04057 0.12278 -0.04512 -0.10491 41 1PY -0.02439 0.08255 -0.01647 -0.09589 -0.13794 42 1PZ 0.01415 -0.02187 -0.14165 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H 1S 0.85835 27 9 H 1S 0.82966 28 10 H 1S 0.85183 29 11 O 1S 1.88441 30 1PX 1.53357 31 1PY 1.57338 32 1PZ 1.64115 33 12 C 1S 1.12310 34 1PX 1.10167 35 1PY 1.03342 36 1PZ 1.08556 37 13 H 1S 0.83867 38 14 H 1S 0.83891 39 15 C 1S 1.12432 40 1PX 1.03387 41 1PY 1.12323 42 1PZ 1.04639 43 16 H 1S 0.84013 44 17 H 1S 0.84181 45 18 S 1S 1.87243 46 1PX 0.78666 47 1PY 0.80828 48 1PZ 0.85238 49 1D 0 0.06643 50 1D+1 0.05398 51 1D-1 0.09098 52 1D+2 0.09234 53 1D-2 0.18153 54 19 O 1S 1.87511 55 1PX 1.56280 56 1PY 1.49639 57 1PZ 1.69816 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.986553 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.990068 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.295019 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.951316 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.251038 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.839033 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 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0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.838674 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.838906 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.327805 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.840132 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.841814 0.000000 18 S 0.000000 0.000000 0.000000 0.000000 0.000000 4.805018 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 H 0.000000 7 C 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 O 0.000000 12 C 0.000000 13 H 0.000000 14 H 0.000000 15 C 0.000000 16 H 0.000000 17 H 0.000000 18 S 0.000000 19 O 6.632465 Mulliken charges: 1 1 C 0.013447 2 C 0.009932 3 C -0.295019 4 C 0.048684 5 C -0.251038 6 H 0.160967 7 C -0.046068 8 H 0.141651 9 H 0.170337 10 H 0.148173 11 O -0.632508 12 C -0.343746 13 H 0.161326 14 H 0.161094 15 C -0.327805 16 H 0.159868 17 H 0.158186 18 S 1.194982 19 O -0.632465 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.013447 2 C 0.158105 3 C -0.124681 4 C 0.048684 5 C -0.090070 7 C 0.095582 11 O -0.632508 12 C -0.021326 15 C -0.009750 18 S 1.194982 19 O -0.632465 APT charges: 1 1 C 0.013447 2 C 0.009932 3 C -0.295019 4 C 0.048684 5 C -0.251038 6 H 0.160967 7 C -0.046068 8 H 0.141651 9 H 0.170337 10 H 0.148173 11 O -0.632508 12 C -0.343746 13 H 0.161326 14 H 0.161094 15 C -0.327805 16 H 0.159868 17 H 0.158186 18 S 1.194982 19 O -0.632465 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.013447 2 C 0.158105 3 C -0.124681 4 C 0.048684 5 C -0.090070 7 C 0.095582 11 O -0.632508 12 C -0.021326 15 C -0.009750 18 S 1.194982 19 O -0.632465 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.0611 Y= -1.0330 Z= 2.2495 Tot= 2.6932 N-N= 3.483721873055D+02 E-N=-6.250651250911D+02 KE=-3.452958745271D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.170463 -0.937114 2 O -1.104432 -1.040520 3 O -1.076225 -0.917277 4 O -1.017860 -1.022957 5 O -0.995025 -1.005538 6 O -0.906148 -0.913075 7 O -0.848475 -0.859072 8 O -0.773844 -0.778299 9 O -0.737527 -0.659494 10 O -0.718794 -0.691335 11 O -0.635647 -0.630461 12 O -0.609729 -0.580126 13 O -0.602121 -0.606591 14 O -0.576149 -0.492865 15 O -0.537604 -0.435420 16 O -0.536853 -0.462608 17 O -0.529643 -0.477485 18 O -0.521669 -0.432382 19 O -0.512311 -0.524327 20 O -0.492600 -0.490092 21 O -0.468848 -0.402937 22 O -0.456330 -0.450076 23 O -0.436561 -0.407655 24 O -0.428562 -0.360949 25 O -0.425744 -0.318400 26 O -0.404904 -0.379233 27 O -0.384892 -0.359810 28 O -0.345754 -0.309938 29 O -0.310330 -0.318756 30 V -0.041467 -0.280578 31 V -0.003761 -0.206996 32 V 0.024219 -0.193378 33 V 0.034620 -0.196296 34 V 0.041960 -0.216448 35 V 0.084893 -0.237873 36 V 0.107924 -0.037292 37 V 0.131336 -0.220487 38 V 0.135203 -0.223941 39 V 0.148919 -0.238810 40 V 0.159750 -0.191063 41 V 0.173555 -0.210667 42 V 0.186715 -0.244192 43 V 0.192776 -0.228064 44 V 0.203232 -0.199996 45 V 0.207039 -0.233326 46 V 0.211020 -0.214815 47 V 0.213885 -0.238603 48 V 0.215962 -0.224233 49 V 0.220391 -0.238455 50 V 0.223069 -0.225013 51 V 0.224234 -0.256840 52 V 0.234929 -0.250454 53 V 0.293733 -0.069434 54 V 0.302171 -0.127192 55 V 0.308394 -0.100153 56 V 0.313921 -0.109697 57 V 0.344115 -0.046327 Total kinetic energy from orbitals=-3.452958745271D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 72.059 -19.821 115.329 -26.361 1.114 69.321 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000011031 -0.000012764 -0.000011233 2 6 0.004164360 -0.000868496 0.001748867 3 6 0.012750729 0.000577301 0.018892911 4 6 -0.000024558 -0.000011547 0.000017876 5 6 -0.000018898 0.000010887 0.000024357 6 1 0.000000688 -0.000001142 -0.000005893 7 6 0.000026711 -0.000016962 -0.000024533 8 1 -0.000005251 0.000003937 0.000006251 9 1 0.000000034 -0.000009227 0.000000106 10 1 0.000004974 -0.000001613 0.000009360 11 8 -0.004181053 0.000881961 -0.001751997 12 6 0.000005631 0.000005111 -0.000001700 13 1 -0.000001418 0.000000217 -0.000001371 14 1 0.000000595 -0.000000158 0.000003001 15 6 0.000000638 -0.000004197 -0.000004438 16 1 0.000004015 0.000002701 0.000005894 17 1 -0.000005789 0.000000280 -0.000002875 18 16 -0.012734602 -0.000565425 -0.018921028 19 8 0.000002162 0.000009136 0.000016447 ------------------------------------------------------------------- Cartesian Forces: Max 0.018921028 RMS 0.004358577 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.020679597 RMS 0.002182709 Search for a saddle point. Step number 1 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.00435 0.00168 0.00452 0.00928 0.01131 Eigenvalues --- 0.01587 0.01612 0.01729 0.01758 0.01805 Eigenvalues --- 0.01923 0.02029 0.02397 0.02810 0.03657 Eigenvalues --- 0.04406 0.04432 0.04505 0.05699 0.06000 Eigenvalues --- 0.07048 0.07655 0.08534 0.08598 0.09818 Eigenvalues --- 0.10380 0.10690 0.10741 0.10827 0.12939 Eigenvalues --- 0.14704 0.15045 0.17165 0.25912 0.26086 Eigenvalues --- 0.26751 0.26835 0.26915 0.27678 0.27919 Eigenvalues --- 0.28017 0.33217 0.35266 0.37344 0.39508 Eigenvalues --- 0.44957 0.51005 0.55743 0.62112 0.75489 Eigenvalues --- 0.76420 Eigenvectors required to have negative eigenvalues: R6 R10 D16 D1 D4 1 0.73922 0.26370 -0.19598 0.19057 0.17654 D30 D24 D25 D15 D31 1 0.17577 -0.16754 -0.14769 -0.14746 0.13895 RFO step: Lambda0=7.489790192D-03 Lambda=-8.20751590D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.413 Iteration 1 RMS(Cart)= 0.03899776 RMS(Int)= 0.00648510 Iteration 2 RMS(Cart)= 0.00665571 RMS(Int)= 0.00035123 Iteration 3 RMS(Cart)= 0.00002083 RMS(Int)= 0.00035065 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00035065 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79256 0.00019 0.00000 0.00500 0.00521 2.79778 R2 2.80925 0.00042 0.00000 0.00058 0.00093 2.81018 R3 2.53588 0.00000 0.00000 -0.00104 -0.00104 2.53484 R4 2.57744 0.00029 0.00000 0.01286 0.01286 2.59030 R5 2.06153 0.00000 0.00000 -0.00098 -0.00098 2.06055 R6 4.29731 0.00625 0.00000 -0.26890 -0.26921 4.02810 R7 2.80940 0.00001 0.00000 -0.00310 -0.00301 2.80639 R8 2.59865 -0.00004 0.00000 0.00635 0.00641 2.60506 R9 2.07214 0.00000 0.00000 -0.00371 -0.00371 2.06842 R10 4.15740 0.02068 0.00000 0.06733 0.06740 4.22479 R11 2.53376 0.00001 0.00000 -0.00038 -0.00038 2.53338 R12 2.05488 0.00000 0.00000 -0.00135 -0.00135 2.05353 R13 2.71073 0.00026 0.00000 -0.01222 -0.01216 2.69858 R14 2.05898 0.00000 0.00000 0.00046 0.00046 2.05944 R15 2.72760 -0.00054 0.00000 0.01241 0.01197 2.73957 R16 2.04193 0.00000 0.00000 -0.00044 -0.00044 2.04149 R17 2.04191 0.00000 0.00000 -0.00053 -0.00053 2.04139 R18 2.04253 0.00000 0.00000 0.00045 0.00045 2.04298 R19 2.04212 0.00000 0.00000 0.00004 0.00004 2.04216 R20 2.69473 0.00001 0.00000 0.00128 0.00128 2.69601 A1 2.02454 0.00016 0.00000 -0.00504 -0.00546 2.01908 A2 2.10681 -0.00008 0.00000 0.00054 0.00075 2.10756 A3 2.15183 -0.00008 0.00000 0.00450 0.00471 2.15654 A4 2.12829 -0.00047 0.00000 -0.01092 -0.01266 2.11562 A5 2.03455 0.00025 0.00000 0.00530 0.00595 2.04050 A6 1.48346 0.00079 0.00000 0.05080 0.05131 1.53477 A7 2.11559 0.00017 0.00000 0.00183 0.00216 2.11775 A8 1.56223 0.00111 0.00000 0.04531 0.04609 1.60833 A9 1.76014 -0.00147 0.00000 -0.06367 -0.06407 1.69607 A10 2.08514 -0.00002 0.00000 -0.00697 -0.00755 2.07759 A11 2.02083 0.00011 0.00000 0.00144 0.00174 2.02257 A12 1.58858 -0.00040 0.00000 -0.00217 -0.00204 1.58654 A13 2.10065 0.00006 0.00000 -0.00004 0.00005 2.10070 A14 1.72124 -0.00060 0.00000 -0.00478 -0.00445 1.71679 A15 1.76540 0.00062 0.00000 0.02020 0.01980 1.78520 A16 2.01692 0.00011 0.00000 -0.00429 -0.00474 2.01218 A17 2.15694 -0.00005 0.00000 0.00065 0.00087 2.15781 A18 2.10881 -0.00007 0.00000 0.00364 0.00387 2.11267 A19 2.12090 -0.00022 0.00000 -0.00293 -0.00284 2.11806 A20 2.08262 0.00032 0.00000 -0.00816 -0.00856 2.07406 A21 2.07192 -0.00006 0.00000 0.00847 0.00856 2.08048 A22 2.08772 0.00000 0.00000 -0.00199 -0.00225 2.08547 A23 2.11733 0.00004 0.00000 -0.00349 -0.00338 2.11396 A24 2.06967 -0.00003 0.00000 0.00440 0.00453 2.07420 A25 2.00875 0.00176 0.00000 0.03930 0.03887 2.04761 A26 2.15508 0.00000 0.00000 -0.00081 -0.00081 2.15427 A27 2.15650 0.00000 0.00000 0.00043 0.00043 2.15692 A28 1.97158 0.00000 0.00000 0.00039 0.00039 1.97197 A29 2.15722 0.00000 0.00000 -0.00121 -0.00121 2.15601 A30 2.15296 0.00000 0.00000 0.00068 0.00068 2.15364 A31 1.97296 0.00000 0.00000 0.00055 0.00055 1.97351 A32 1.73687 -0.00294 0.00000 -0.02616 -0.02653 1.71034 A33 1.83272 0.00113 0.00000 -0.01104 -0.01140 1.82132 A34 2.29208 0.00071 0.00000 -0.00858 -0.00945 2.28262 D1 -0.26230 -0.00020 0.00000 -0.08369 -0.08335 -0.34565 D2 2.98277 0.00041 0.00000 -0.04276 -0.04255 2.94022 D3 1.24373 0.00167 0.00000 0.00344 0.00348 1.24720 D4 2.87618 -0.00040 0.00000 -0.08373 -0.08351 2.79267 D5 -0.16193 0.00021 0.00000 -0.04280 -0.04270 -0.20464 D6 -1.90097 0.00147 0.00000 0.00340 0.00332 -1.89766 D7 -0.14408 0.00037 0.00000 0.02466 0.02467 -0.11940 D8 2.96299 0.00024 0.00000 0.02471 0.02455 2.98754 D9 3.00072 0.00058 0.00000 0.02471 0.02484 3.02556 D10 -0.17540 0.00044 0.00000 0.02476 0.02472 -0.15068 D11 -3.13966 0.00011 0.00000 0.00393 0.00399 -3.13566 D12 0.01313 0.00011 0.00000 0.00095 0.00102 0.01415 D13 -0.00141 -0.00010 0.00000 0.00387 0.00381 0.00240 D14 -3.13181 -0.00010 0.00000 0.00089 0.00083 -3.13098 D15 -2.94616 0.00046 0.00000 0.05953 0.05933 -2.88683 D16 0.33064 0.00013 0.00000 0.08160 0.08126 0.41189 D17 0.08719 -0.00018 0.00000 0.01686 0.01689 0.10408 D18 -2.91919 -0.00051 0.00000 0.03894 0.03881 -2.88038 D19 1.87457 -0.00121 0.00000 -0.02975 -0.02962 1.84495 D20 -1.13181 -0.00153 0.00000 -0.00768 -0.00770 -1.13951 D21 -1.02644 0.00038 0.00000 0.02271 0.02164 -1.00481 D22 1.10514 -0.00027 0.00000 0.00348 0.00492 1.11006 D23 -3.05330 -0.00001 0.00000 0.00842 0.00874 -3.04456 D24 0.50196 -0.00039 0.00000 0.03456 0.03445 0.53641 D25 -2.60614 -0.00026 0.00000 0.03457 0.03463 -2.57151 D26 -3.04818 0.00003 0.00000 0.02051 0.02028 -3.02790 D27 0.12691 0.00016 0.00000 0.02052 0.02045 0.14736 D28 -1.25210 0.00054 0.00000 0.04219 0.04165 -1.21045 D29 1.92299 0.00066 0.00000 0.04220 0.04182 1.96481 D30 -0.46088 0.00031 0.00000 -0.04094 -0.04087 -0.50175 D31 2.82212 0.00024 0.00000 -0.03232 -0.03241 2.78971 D32 3.10817 -0.00014 0.00000 -0.02648 -0.02634 3.08184 D33 0.10799 -0.00021 0.00000 -0.01786 -0.01787 0.09011 D34 1.21644 -0.00051 0.00000 -0.04775 -0.04740 1.16904 D35 -1.78375 -0.00059 0.00000 -0.03913 -0.03893 -1.82268 D36 1.18024 -0.00029 0.00000 0.00444 0.00404 1.18427 D37 -1.22086 -0.00003 0.00000 0.03564 0.03510 -1.18577 D38 -0.91457 -0.00014 0.00000 0.01245 0.01255 -0.90203 D39 2.96751 0.00013 0.00000 0.04365 0.04361 3.01112 D40 -3.06881 -0.00020 0.00000 0.00780 0.00777 -3.06104 D41 0.81328 0.00007 0.00000 0.03901 0.03883 0.85211 D42 3.13235 0.00007 0.00000 0.00350 0.00360 3.13594 D43 -0.00061 0.00007 0.00000 0.00360 0.00370 0.00309 D44 -0.04552 -0.00007 0.00000 0.00340 0.00331 -0.04221 D45 3.10471 -0.00007 0.00000 0.00350 0.00341 3.10812 D46 0.03937 -0.00022 0.00000 -0.01785 -0.01791 0.02145 D47 3.04341 -0.00014 0.00000 -0.02685 -0.02681 3.01660 D48 -2.97083 -0.00052 0.00000 0.00445 0.00438 -2.96645 D49 0.03321 -0.00044 0.00000 -0.00456 -0.00451 0.02870 D50 -0.10485 0.00035 0.00000 -0.01091 -0.01115 -0.11599 D51 1.98610 -0.00072 0.00000 -0.06251 -0.06251 1.92359 Item Value Threshold Converged? Maximum Force 0.020680 0.000450 NO RMS Force 0.002183 0.000300 NO Maximum Displacement 0.218675 0.001800 NO RMS Displacement 0.042409 0.001200 NO Predicted change in Energy= 6.673805D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.441848 0.223913 -0.341060 2 6 0 1.278766 -1.240829 -0.482040 3 6 0 -0.372951 -0.024301 1.376092 4 6 0 0.615970 0.865590 0.716099 5 6 0 0.754251 -1.998182 0.532944 6 1 0 0.845173 -3.081052 0.535567 7 6 0 -0.087284 -1.367313 1.498905 8 1 0 -0.598753 -1.986936 2.235212 9 1 0 -1.060623 0.461281 2.075653 10 1 0 1.719052 -1.703653 -1.365728 11 8 0 -0.650190 -0.868830 -1.309309 12 6 0 0.758869 2.143021 1.096851 13 1 0 0.153615 2.607326 1.861811 14 1 0 1.484813 2.817233 0.666275 15 6 0 2.291624 0.898531 -1.129778 16 1 0 2.449654 1.965881 -1.062197 17 1 0 2.883523 0.430902 -1.903611 18 16 0 -1.589417 -0.120511 -0.497180 19 8 0 -2.108318 1.199616 -0.650125 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.480520 0.000000 3 C 2.510721 2.767809 0.000000 4 C 1.487081 2.512337 1.485080 0.000000 5 C 2.484830 1.370727 2.424395 2.872953 0.000000 6 H 3.470921 2.147079 3.396179 3.957412 1.086683 7 C 2.873276 2.409612 1.378539 2.468442 1.428025 8 H 3.960945 3.386032 2.154300 3.452559 2.174503 9 H 3.487006 3.861568 1.094563 2.196091 3.423839 10 H 2.200522 1.090396 3.835920 3.485944 2.150011 11 O 2.551121 2.131579 2.828687 2.951889 2.577167 12 C 2.493397 3.770097 2.460951 1.340606 4.179423 13 H 3.491825 4.644125 2.727390 2.135433 4.830875 14 H 2.782423 4.222434 3.468349 2.136886 4.872343 15 C 1.341382 2.454039 3.772396 2.493224 3.676834 16 H 2.137794 3.462738 4.227669 2.781255 4.597028 17 H 2.136080 2.718602 4.644168 3.491939 4.046116 18 S 3.054762 3.079256 2.235665 2.703363 3.174837 19 O 3.694753 4.178081 2.935136 3.065923 4.451950 6 7 8 9 10 6 H 0.000000 7 C 2.175867 0.000000 8 H 2.484110 1.089808 0.000000 9 H 4.307208 2.150298 2.496507 0.000000 10 H 2.505158 3.403248 4.291765 4.925103 0.000000 11 O 3.245551 2.907131 3.717047 3.660003 2.512652 12 C 5.254848 3.633190 4.493946 2.663992 4.667243 13 H 5.881736 3.998436 4.670410 2.474998 5.608221 14 H 5.934306 4.546998 5.466521 3.743809 4.962088 15 C 4.550019 4.207520 5.291820 4.658706 2.674860 16 H 5.531613 4.909734 5.982513 4.942871 3.753851 17 H 4.736907 4.861727 5.924699 5.602835 2.490309 18 S 3.969710 2.792002 3.454117 2.690275 3.769176 19 O 5.334143 3.910502 4.556102 3.012087 4.856935 11 12 13 14 15 11 O 0.000000 12 C 4.104424 0.000000 13 H 4.773444 1.080312 0.000000 14 H 4.695554 1.080256 1.801515 0.000000 15 C 3.436577 2.975899 4.054710 2.749212 0.000000 16 H 4.207812 2.748022 3.772674 2.154840 1.081100 17 H 3.811775 4.055648 5.134941 3.775616 1.080666 18 S 1.449718 3.630284 4.005508 4.408498 4.062156 19 O 2.615172 3.487506 3.661668 4.154538 4.436238 16 17 18 19 16 H 0.000000 17 H 1.803436 0.000000 18 S 4.581089 4.721155 0.000000 19 O 4.640267 5.203905 1.426668 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.441163 0.102628 -0.373144 2 6 0 1.148016 -1.344121 -0.486825 3 6 0 -0.337873 0.035451 1.397235 4 6 0 0.704793 0.827371 0.696397 5 6 0 0.589551 -2.039732 0.553913 6 1 0 0.586527 -3.126279 0.570808 7 6 0 -0.165983 -1.325585 1.532902 8 1 0 -0.707606 -1.888767 2.292606 9 1 0 -0.960453 0.588029 2.107952 10 1 0 1.520885 -1.854938 -1.375081 11 8 0 -0.764663 -0.816763 -1.266044 12 6 0 0.968577 2.092415 1.053193 13 1 0 0.428123 2.617491 1.827324 14 1 0 1.737346 2.695331 0.592281 15 6 0 2.322924 0.690516 -1.195452 16 1 0 2.574550 1.740892 -1.148830 17 1 0 2.849535 0.163174 -1.978030 18 16 0 -1.611775 0.020860 -0.439925 19 8 0 -2.018777 1.378969 -0.598898 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3024642 1.0909301 0.9291443 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 348.9643473016 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Exercise 2\exo_extra_work\exo_extra_transitionstate_attempt1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999073 0.010486 -0.008934 0.040772 Ang= 4.93 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.976949034725E-02 A.U. after 16 cycles NFock= 15 Conv=0.44D-08 -V/T= 1.0003 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000105106 0.000515128 -0.000096504 2 6 0.003902936 0.000097538 0.000697653 3 6 0.009484676 0.001472850 0.014295358 4 6 -0.000396710 -0.000174136 -0.000631996 5 6 -0.001108290 -0.000750337 0.001450906 6 1 -0.000018704 0.000028050 0.000109018 7 6 -0.000072274 -0.001085766 -0.001156538 8 1 0.000008511 -0.000051600 -0.000067387 9 1 -0.000320268 0.000024177 -0.000375041 10 1 0.000497966 -0.000064049 0.000065784 11 8 -0.003016423 -0.000308200 -0.002530094 12 6 -0.000066680 0.000038966 -0.000181755 13 1 0.000002152 -0.000011269 -0.000003689 14 1 -0.000012349 -0.000004380 0.000006371 15 6 -0.000026415 -0.000060889 0.000124963 16 1 -0.000008957 0.000002323 -0.000002905 17 1 0.000002097 0.000000917 0.000008010 18 16 -0.008787276 0.000341531 -0.011910378 19 8 -0.000169095 -0.000010854 0.000198223 ------------------------------------------------------------------- Cartesian Forces: Max 0.014295358 RMS 0.003120220 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013692095 RMS 0.001492696 Search for a saddle point. Step number 2 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.00653 0.00170 0.00454 0.00929 0.01153 Eigenvalues --- 0.01598 0.01621 0.01751 0.01758 0.01818 Eigenvalues --- 0.01923 0.02036 0.02402 0.02827 0.03653 Eigenvalues --- 0.04405 0.04432 0.04501 0.05704 0.06003 Eigenvalues --- 0.07077 0.07648 0.08534 0.08598 0.09810 Eigenvalues --- 0.10376 0.10687 0.10741 0.10826 0.12913 Eigenvalues --- 0.14695 0.15041 0.17165 0.25912 0.26085 Eigenvalues --- 0.26750 0.26835 0.26915 0.27676 0.27919 Eigenvalues --- 0.28017 0.33207 0.35256 0.37326 0.39499 Eigenvalues --- 0.44950 0.51004 0.55725 0.62080 0.75488 Eigenvalues --- 0.76419 Eigenvectors required to have negative eigenvalues: R6 R10 D16 D1 D4 1 -0.73735 -0.27558 0.19859 -0.19317 -0.17848 D30 D24 D15 D25 D31 1 -0.17311 0.16455 0.15635 0.14377 -0.14295 RFO step: Lambda0=4.981465660D-03 Lambda=-3.85358882D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.512 Iteration 1 RMS(Cart)= 0.03695429 RMS(Int)= 0.00702107 Iteration 2 RMS(Cart)= 0.00722280 RMS(Int)= 0.00037460 Iteration 3 RMS(Cart)= 0.00002550 RMS(Int)= 0.00037377 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00037377 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79778 0.00050 0.00000 0.00614 0.00634 2.80412 R2 2.81018 0.00026 0.00000 0.00043 0.00080 2.81098 R3 2.53484 -0.00013 0.00000 -0.00125 -0.00125 2.53360 R4 2.59030 0.00171 0.00000 0.01844 0.01837 2.60866 R5 2.06055 0.00017 0.00000 -0.00037 -0.00037 2.06018 R6 4.02810 0.00511 0.00000 -0.27472 -0.27499 3.75311 R7 2.80639 0.00009 0.00000 -0.00243 -0.00231 2.80408 R8 2.60506 0.00073 0.00000 0.01105 0.01118 2.61624 R9 2.06842 -0.00003 0.00000 -0.00341 -0.00341 2.06502 R10 4.22479 0.01369 0.00000 0.04228 0.04229 4.26708 R11 2.53338 -0.00004 0.00000 -0.00023 -0.00023 2.53315 R12 2.05353 -0.00003 0.00000 -0.00173 -0.00173 2.05180 R13 2.69858 -0.00053 0.00000 -0.01816 -0.01811 2.68047 R14 2.05944 -0.00002 0.00000 0.00050 0.00050 2.05994 R15 2.73957 0.00101 0.00000 0.01884 0.01837 2.75794 R16 2.04149 -0.00001 0.00000 -0.00035 -0.00035 2.04115 R17 2.04139 -0.00001 0.00000 -0.00059 -0.00059 2.04080 R18 2.04298 0.00000 0.00000 0.00057 0.00057 2.04355 R19 2.04216 0.00000 0.00000 0.00005 0.00005 2.04221 R20 2.69601 0.00003 0.00000 0.00236 0.00236 2.69837 A1 2.01908 0.00007 0.00000 -0.00626 -0.00680 2.01229 A2 2.10756 -0.00001 0.00000 0.00050 0.00077 2.10833 A3 2.15654 -0.00007 0.00000 0.00575 0.00602 2.16255 A4 2.11562 -0.00038 0.00000 -0.01474 -0.01683 2.09879 A5 2.04050 0.00017 0.00000 0.00624 0.00668 2.04719 A6 1.53477 0.00052 0.00000 0.05692 0.05742 1.59219 A7 2.11775 0.00015 0.00000 0.00099 0.00110 2.11885 A8 1.60833 0.00065 0.00000 0.04371 0.04452 1.65285 A9 1.69607 -0.00084 0.00000 -0.05102 -0.05143 1.64464 A10 2.07759 0.00008 0.00000 -0.00633 -0.00691 2.07068 A11 2.02257 0.00013 0.00000 0.00223 0.00259 2.02516 A12 1.58654 -0.00040 0.00000 -0.00294 -0.00288 1.58366 A13 2.10070 0.00011 0.00000 -0.00076 -0.00069 2.10001 A14 1.71679 -0.00042 0.00000 -0.00446 -0.00408 1.71272 A15 1.78520 0.00008 0.00000 0.01840 0.01801 1.80321 A16 2.01218 0.00029 0.00000 -0.00462 -0.00516 2.00702 A17 2.15781 -0.00021 0.00000 0.00035 0.00060 2.15841 A18 2.11267 -0.00008 0.00000 0.00433 0.00460 2.11727 A19 2.11806 -0.00002 0.00000 -0.00356 -0.00341 2.11464 A20 2.07406 0.00012 0.00000 -0.01021 -0.01067 2.06338 A21 2.08048 -0.00006 0.00000 0.01119 0.01136 2.09184 A22 2.08547 0.00019 0.00000 -0.00150 -0.00171 2.08376 A23 2.11396 0.00002 0.00000 -0.00510 -0.00499 2.10897 A24 2.07420 -0.00017 0.00000 0.00621 0.00632 2.08052 A25 2.04761 0.00063 0.00000 0.03490 0.03452 2.08213 A26 2.15427 -0.00001 0.00000 -0.00106 -0.00106 2.15321 A27 2.15692 0.00001 0.00000 0.00069 0.00069 2.15761 A28 1.97197 0.00000 0.00000 0.00036 0.00036 1.97233 A29 2.15601 -0.00001 0.00000 -0.00136 -0.00136 2.15465 A30 2.15364 0.00000 0.00000 0.00093 0.00093 2.15456 A31 1.97351 0.00000 0.00000 0.00045 0.00045 1.97396 A32 1.71034 -0.00179 0.00000 -0.02421 -0.02462 1.68571 A33 1.82132 0.00060 0.00000 -0.01125 -0.01154 1.80978 A34 2.28262 0.00058 0.00000 -0.01091 -0.01176 2.27087 D1 -0.34565 0.00008 0.00000 -0.09401 -0.09359 -0.43924 D2 2.94022 0.00049 0.00000 -0.03632 -0.03606 2.90416 D3 1.24720 0.00117 0.00000 -0.00810 -0.00806 1.23914 D4 2.79267 -0.00012 0.00000 -0.09574 -0.09545 2.69722 D5 -0.20464 0.00029 0.00000 -0.03805 -0.03793 -0.24256 D6 -1.89766 0.00096 0.00000 -0.00983 -0.00993 -1.90758 D7 -0.11940 0.00041 0.00000 0.03736 0.03737 -0.08203 D8 2.98754 0.00019 0.00000 0.03926 0.03908 3.02663 D9 3.02556 0.00062 0.00000 0.03915 0.03931 3.06487 D10 -0.15068 0.00040 0.00000 0.04105 0.04102 -0.10966 D11 -3.13566 0.00010 0.00000 0.00503 0.00511 -3.13055 D12 0.01415 0.00010 0.00000 0.00190 0.00198 0.01613 D13 0.00240 -0.00012 0.00000 0.00314 0.00305 0.00545 D14 -3.13098 -0.00011 0.00000 0.00000 -0.00008 -3.13106 D15 -2.88683 0.00019 0.00000 0.06890 0.06862 -2.81821 D16 0.41189 -0.00016 0.00000 0.08686 0.08643 0.49832 D17 0.10408 -0.00024 0.00000 0.00900 0.00907 0.11315 D18 -2.88038 -0.00059 0.00000 0.02696 0.02687 -2.85351 D19 1.84495 -0.00080 0.00000 -0.02375 -0.02365 1.82131 D20 -1.13951 -0.00115 0.00000 -0.00579 -0.00584 -1.14535 D21 -1.00481 0.00029 0.00000 0.02570 0.02471 -0.98010 D22 1.11006 -0.00009 0.00000 0.01136 0.01278 1.12284 D23 -3.04456 0.00008 0.00000 0.01361 0.01396 -3.03060 D24 0.53641 -0.00072 0.00000 0.02366 0.02354 0.55994 D25 -2.57151 -0.00051 0.00000 0.02189 0.02195 -2.54957 D26 -3.02790 0.00008 0.00000 0.01174 0.01149 -3.01641 D27 0.14736 0.00029 0.00000 0.00997 0.00990 0.15726 D28 -1.21045 -0.00001 0.00000 0.03118 0.03059 -1.17986 D29 1.96481 0.00020 0.00000 0.02941 0.02900 1.99382 D30 -0.50175 0.00069 0.00000 -0.03522 -0.03515 -0.53690 D31 2.78971 0.00042 0.00000 -0.03270 -0.03278 2.75693 D32 3.08184 -0.00015 0.00000 -0.02340 -0.02329 3.05855 D33 0.09011 -0.00042 0.00000 -0.02088 -0.02092 0.06920 D34 1.16904 0.00000 0.00000 -0.04248 -0.04218 1.12686 D35 -1.82268 -0.00027 0.00000 -0.03996 -0.03981 -1.86249 D36 1.18427 -0.00014 0.00000 0.00788 0.00736 1.19163 D37 -1.18577 -0.00015 0.00000 0.03784 0.03728 -1.14848 D38 -0.90203 -0.00010 0.00000 0.01529 0.01527 -0.88676 D39 3.01112 -0.00012 0.00000 0.04525 0.04520 3.05632 D40 -3.06104 -0.00009 0.00000 0.01178 0.01164 -3.04939 D41 0.85211 -0.00011 0.00000 0.04174 0.04157 0.89368 D42 3.13594 0.00011 0.00000 0.00381 0.00391 3.13985 D43 0.00309 0.00011 0.00000 0.00481 0.00491 0.00800 D44 -0.04221 -0.00011 0.00000 0.00564 0.00554 -0.03668 D45 3.10812 -0.00011 0.00000 0.00664 0.00654 3.11466 D46 0.02145 -0.00028 0.00000 -0.02121 -0.02133 0.00013 D47 3.01660 0.00000 0.00000 -0.02463 -0.02462 2.99198 D48 -2.96645 -0.00062 0.00000 -0.00234 -0.00244 -2.96889 D49 0.02870 -0.00034 0.00000 -0.00576 -0.00574 0.02296 D50 -0.11599 0.00016 0.00000 -0.01605 -0.01634 -0.13233 D51 1.92359 -0.00048 0.00000 -0.06396 -0.06398 1.85961 Item Value Threshold Converged? Maximum Force 0.013692 0.000450 NO RMS Force 0.001493 0.000300 NO Maximum Displacement 0.217911 0.001800 NO RMS Displacement 0.040397 0.001200 NO Predicted change in Energy= 6.361019D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.420331 0.234994 -0.346397 2 6 0 1.206994 -1.223349 -0.518464 3 6 0 -0.376466 -0.019820 1.381700 4 6 0 0.606341 0.874770 0.721676 5 6 0 0.748272 -1.988211 0.535192 6 1 0 0.864052 -3.067784 0.537979 7 6 0 -0.067848 -1.363084 1.512509 8 1 0 -0.553760 -1.976711 2.271201 9 1 0 -1.065937 0.458536 2.081650 10 1 0 1.603739 -1.683260 -1.423789 11 8 0 -0.596132 -0.911717 -1.290516 12 6 0 0.755366 2.150239 1.106206 13 1 0 0.160456 2.610430 1.881436 14 1 0 1.474857 2.826493 0.668834 15 6 0 2.298587 0.895624 -1.114361 16 1 0 2.494991 1.954786 -1.019331 17 1 0 2.879421 0.425050 -1.894801 18 16 0 -1.579540 -0.152681 -0.524533 19 8 0 -2.064101 1.177383 -0.711813 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.483875 0.000000 3 C 2.505939 2.750719 0.000000 4 C 1.487506 2.510147 1.483857 0.000000 5 C 2.484251 1.380446 2.419953 2.872556 0.000000 6 H 3.464089 2.153049 3.397180 3.955236 1.085767 7 C 2.867763 2.401999 1.384454 2.467374 1.418445 8 H 3.954807 3.383792 2.156866 3.446420 2.170057 9 H 3.482371 3.841295 1.092760 2.195289 3.416059 10 H 2.207739 1.090201 3.815628 3.484443 2.159265 11 O 2.504482 1.986062 2.825680 2.947269 2.509874 12 C 2.494072 3.771554 2.462945 1.340483 4.177664 13 H 3.491879 4.642481 2.730611 2.134566 4.827567 14 H 2.783798 4.228788 3.469449 2.136899 4.871054 15 C 1.340721 2.456972 3.771507 2.497031 3.666198 16 H 2.136684 3.465595 4.231936 2.786492 4.584190 17 H 2.136029 2.721862 4.640492 3.495010 4.033669 18 S 3.030059 2.985154 2.258044 2.717861 3.148157 19 O 3.628071 4.062138 2.943501 3.045936 4.414232 6 7 8 9 10 6 H 0.000000 7 C 2.173511 0.000000 8 H 2.490921 1.090075 0.000000 9 H 4.306124 2.153695 2.495733 0.000000 10 H 2.512485 3.393901 4.288808 4.899241 0.000000 11 O 3.181848 2.887866 3.717774 3.670124 2.335053 12 C 5.249996 3.631281 4.483609 2.670299 4.670795 13 H 5.877247 3.997129 4.658743 2.484909 5.607438 14 H 5.927285 4.543598 5.454690 3.749521 4.973284 15 C 4.527330 4.195500 5.277142 4.661068 2.688717 16 H 5.505578 4.897613 5.964827 4.953287 3.767399 17 H 4.709567 4.847017 5.908533 5.601708 2.508822 18 S 3.949418 2.810664 3.492197 2.725722 3.644805 19 O 5.306364 3.922577 4.596500 3.052295 4.705660 11 12 13 14 15 11 O 0.000000 12 C 4.116600 0.000000 13 H 4.799919 1.080128 0.000000 14 H 4.701304 1.079945 1.801316 0.000000 15 C 3.417149 2.981024 4.060415 2.754373 0.000000 16 H 4.224384 2.753616 3.780790 2.156489 1.081402 17 H 3.772475 4.061272 5.140878 3.783114 1.080692 18 S 1.459438 3.662586 4.055990 4.430457 4.060383 19 O 2.618047 3.492998 3.705026 4.141253 4.390271 16 17 18 19 16 H 0.000000 17 H 1.803976 0.000000 18 S 4.613897 4.700398 0.000000 19 O 4.635110 5.138470 1.427916 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.414515 -0.012500 -0.399123 2 6 0 0.937711 -1.412858 -0.515486 3 6 0 -0.309912 0.097069 1.415836 4 6 0 0.781487 0.786519 0.684167 5 6 0 0.404188 -2.059295 0.581374 6 1 0 0.326784 -3.141844 0.612785 7 6 0 -0.238086 -1.276374 1.574603 8 1 0 -0.786341 -1.775919 2.373437 9 1 0 -0.867648 0.706678 2.130982 10 1 0 1.200686 -1.956741 -1.422996 11 8 0 -0.818094 -0.801981 -1.214359 12 6 0 1.173336 2.023318 1.021325 13 1 0 0.709104 2.599892 1.807917 14 1 0 1.978409 2.550090 0.530763 15 6 0 2.356263 0.463016 -1.226485 16 1 0 2.741804 1.471980 -1.173746 17 1 0 2.804559 -0.121376 -2.017314 18 16 0 -1.611673 0.137710 -0.428757 19 8 0 -1.861606 1.528296 -0.635514 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2964736 1.1029167 0.9421074 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 349.7585809920 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Exercise 2\exo_extra_work\exo_extra_transitionstate_attempt1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998971 0.009706 -0.006278 0.043857 Ang= 5.20 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.101673683828E-01 A.U. after 16 cycles NFock= 15 Conv=0.74D-08 -V/T= 1.0003 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001083246 0.001617568 0.000138526 2 6 0.000703613 0.002521170 -0.004237053 3 6 0.004308683 0.003080788 0.006894581 4 6 -0.000223600 -0.000315402 -0.000331508 5 6 -0.003469523 -0.002456447 0.005870105 6 1 0.000218458 0.000085408 0.000317300 7 6 0.001137355 -0.003840593 -0.002335655 8 1 0.000169926 -0.000014426 0.000011543 9 1 -0.000163049 0.000045580 -0.000309543 10 1 0.001917411 -0.000433008 0.000149706 11 8 0.001696276 -0.002978843 -0.003540193 12 6 -0.000085654 0.000036436 -0.000398308 13 1 0.000018874 -0.000039625 -0.000005627 14 1 -0.000055469 -0.000007527 -0.000005284 15 6 -0.000196670 -0.000160632 0.000303014 16 1 -0.000061235 0.000018171 -0.000034437 17 1 0.000026556 -0.000000146 0.000035244 18 16 -0.006676434 0.002664705 -0.002783429 19 8 -0.000348764 0.000176824 0.000261020 ------------------------------------------------------------------- Cartesian Forces: Max 0.006894581 RMS 0.002164109 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005902977 RMS 0.001091191 Search for a saddle point. Step number 3 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 Eigenvalues --- -0.01637 0.00185 0.00472 0.00932 0.01200 Eigenvalues --- 0.01583 0.01633 0.01748 0.01779 0.01889 Eigenvalues --- 0.01929 0.02095 0.02411 0.02867 0.03642 Eigenvalues --- 0.04405 0.04445 0.04508 0.05717 0.06011 Eigenvalues --- 0.07191 0.07626 0.08534 0.08597 0.09787 Eigenvalues --- 0.10365 0.10680 0.10740 0.10826 0.12834 Eigenvalues --- 0.14661 0.15029 0.17163 0.25910 0.26081 Eigenvalues --- 0.26747 0.26835 0.26914 0.27670 0.27919 Eigenvalues --- 0.28017 0.33168 0.35224 0.37227 0.39455 Eigenvalues --- 0.44927 0.50998 0.55668 0.61918 0.75487 Eigenvalues --- 0.76415 Eigenvectors required to have negative eigenvalues: R6 R10 D16 D1 D4 1 -0.74535 -0.30087 0.19559 -0.19372 -0.17980 D15 D30 D24 D31 D25 1 0.17002 -0.15368 0.14188 -0.14029 0.11849 RFO step: Lambda0=3.399985706D-04 Lambda=-1.18072752D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03699411 RMS(Int)= 0.00062996 Iteration 2 RMS(Cart)= 0.00103682 RMS(Int)= 0.00025472 Iteration 3 RMS(Cart)= 0.00000044 RMS(Int)= 0.00025472 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80412 0.00139 0.00000 0.00601 0.00609 2.81021 R2 2.81098 0.00023 0.00000 -0.00094 -0.00099 2.80998 R3 2.53360 -0.00040 0.00000 -0.00111 -0.00111 2.53249 R4 2.60866 0.00568 0.00000 0.02242 0.02246 2.63112 R5 2.06018 0.00076 0.00000 0.00229 0.00229 2.06247 R6 3.75311 0.00211 0.00000 -0.13826 -0.13839 3.61472 R7 2.80408 0.00031 0.00000 -0.00557 -0.00570 2.79839 R8 2.61624 0.00290 0.00000 0.00988 0.00996 2.62620 R9 2.06502 -0.00008 0.00000 -0.00414 -0.00414 2.06088 R10 4.26708 0.00590 0.00000 0.07283 0.07292 4.34000 R11 2.53315 -0.00014 0.00000 0.00110 0.00110 2.53425 R12 2.05180 -0.00006 0.00000 -0.00203 -0.00203 2.04978 R13 2.68047 -0.00244 0.00000 -0.01968 -0.01956 2.66091 R14 2.05994 -0.00006 0.00000 0.00069 0.00069 2.06063 R15 2.75794 0.00499 0.00000 0.02380 0.02369 2.78163 R16 2.04115 -0.00003 0.00000 -0.00011 -0.00011 2.04104 R17 2.04080 -0.00004 0.00000 -0.00058 -0.00058 2.04022 R18 2.04355 0.00000 0.00000 0.00049 0.00049 2.04404 R19 2.04221 -0.00001 0.00000 -0.00006 -0.00006 2.04215 R20 2.69837 0.00025 0.00000 0.00015 0.00015 2.69852 A1 2.01229 -0.00009 0.00000 -0.00233 -0.00271 2.00958 A2 2.10833 0.00016 0.00000 -0.00222 -0.00204 2.10629 A3 2.16255 -0.00008 0.00000 0.00453 0.00471 2.16726 A4 2.09879 -0.00061 0.00000 -0.01275 -0.01404 2.08475 A5 2.04719 0.00023 0.00000 0.00134 0.00004 2.04722 A6 1.59219 0.00052 0.00000 0.04126 0.04146 1.63365 A7 2.11885 0.00022 0.00000 -0.00480 -0.00584 2.11301 A8 1.65285 0.00024 0.00000 0.01708 0.01733 1.67017 A9 1.64464 0.00005 0.00000 0.02116 0.02112 1.66576 A10 2.07068 0.00010 0.00000 0.00909 0.00846 2.07914 A11 2.02516 0.00010 0.00000 0.00385 0.00394 2.02910 A12 1.58366 -0.00015 0.00000 -0.01736 -0.01730 1.56635 A13 2.10001 -0.00001 0.00000 0.00130 0.00119 2.10120 A14 1.71272 0.00006 0.00000 -0.02149 -0.02116 1.69156 A15 1.80321 -0.00033 0.00000 0.00704 0.00691 1.81012 A16 2.00702 0.00063 0.00000 0.00240 0.00179 2.00881 A17 2.15841 -0.00053 0.00000 -0.00375 -0.00348 2.15493 A18 2.11727 -0.00011 0.00000 0.00168 0.00196 2.11923 A19 2.11464 0.00020 0.00000 -0.00402 -0.00405 2.11060 A20 2.06338 -0.00018 0.00000 -0.00596 -0.00594 2.05745 A21 2.09184 0.00006 0.00000 0.01121 0.01120 2.10303 A22 2.08376 0.00045 0.00000 0.00444 0.00445 2.08821 A23 2.10897 -0.00008 0.00000 -0.00662 -0.00673 2.10224 A24 2.08052 -0.00030 0.00000 0.00493 0.00484 2.08536 A25 2.08213 -0.00040 0.00000 0.01921 0.01899 2.10112 A26 2.15321 -0.00004 0.00000 -0.00138 -0.00138 2.15183 A27 2.15761 0.00003 0.00000 0.00134 0.00133 2.15895 A28 1.97233 0.00001 0.00000 0.00003 0.00003 1.97236 A29 2.15465 -0.00002 0.00000 -0.00081 -0.00082 2.15384 A30 2.15456 0.00002 0.00000 0.00109 0.00109 2.15565 A31 1.97396 0.00001 0.00000 -0.00026 -0.00026 1.97370 A32 1.68571 -0.00091 0.00000 -0.01917 -0.01918 1.66653 A33 1.80978 0.00029 0.00000 -0.00944 -0.00951 1.80027 A34 2.27087 0.00039 0.00000 -0.00118 -0.00161 2.26925 D1 -0.43924 0.00007 0.00000 -0.07144 -0.07122 -0.51046 D2 2.90416 0.00094 0.00000 0.01703 0.01708 2.92124 D3 1.23914 0.00060 0.00000 -0.02839 -0.02855 1.21059 D4 2.69722 -0.00010 0.00000 -0.07697 -0.07675 2.62047 D5 -0.24256 0.00077 0.00000 0.01150 0.01154 -0.23102 D6 -1.90758 0.00043 0.00000 -0.03392 -0.03409 -1.94167 D7 -0.08203 0.00041 0.00000 0.07051 0.07055 -0.01148 D8 3.02663 0.00020 0.00000 0.08164 0.08162 3.10825 D9 3.06487 0.00059 0.00000 0.07626 0.07633 3.14120 D10 -0.10966 0.00037 0.00000 0.08739 0.08740 -0.02226 D11 -3.13055 0.00003 0.00000 0.00644 0.00645 -3.12410 D12 0.01613 0.00006 0.00000 0.00429 0.00431 0.02044 D13 0.00545 -0.00015 0.00000 0.00039 0.00037 0.00583 D14 -3.13106 -0.00013 0.00000 -0.00176 -0.00177 -3.13283 D15 -2.81821 0.00038 0.00000 0.05545 0.05519 -2.76302 D16 0.49832 -0.00011 0.00000 0.04629 0.04605 0.54438 D17 0.11315 -0.00053 0.00000 -0.03605 -0.03588 0.07727 D18 -2.85351 -0.00103 0.00000 -0.04520 -0.04502 -2.89852 D19 1.82131 -0.00029 0.00000 -0.00109 -0.00107 1.82023 D20 -1.14535 -0.00078 0.00000 -0.01024 -0.01021 -1.15556 D21 -0.98010 0.00041 0.00000 0.01427 0.01436 -0.96573 D22 1.12284 -0.00013 0.00000 0.00715 0.00734 1.13018 D23 -3.03060 0.00013 0.00000 0.00769 0.00751 -3.02309 D24 0.55994 -0.00052 0.00000 -0.04910 -0.04911 0.51083 D25 -2.54957 -0.00030 0.00000 -0.05983 -0.05982 -2.60939 D26 -3.01641 -0.00008 0.00000 -0.01545 -0.01544 -3.03185 D27 0.15726 0.00014 0.00000 -0.02618 -0.02615 0.13111 D28 -1.17986 -0.00052 0.00000 -0.01583 -0.01596 -1.19582 D29 1.99382 -0.00030 0.00000 -0.02655 -0.02667 1.96714 D30 -0.53690 0.00060 0.00000 0.02318 0.02326 -0.51364 D31 2.75693 0.00009 0.00000 0.00185 0.00191 2.75884 D32 3.05855 0.00012 0.00000 -0.01271 -0.01263 3.04592 D33 0.06920 -0.00039 0.00000 -0.03405 -0.03399 0.03521 D34 1.12686 0.00049 0.00000 -0.00718 -0.00717 1.11969 D35 -1.86249 -0.00002 0.00000 -0.02852 -0.02853 -1.89101 D36 1.19163 -0.00011 0.00000 0.00401 0.00395 1.19558 D37 -1.14848 -0.00025 0.00000 0.01770 0.01754 -1.13094 D38 -0.88676 -0.00020 0.00000 -0.00023 -0.00029 -0.88704 D39 3.05632 -0.00033 0.00000 0.01346 0.01331 3.06962 D40 -3.04939 -0.00010 0.00000 0.00423 0.00421 -3.04519 D41 0.89368 -0.00023 0.00000 0.01792 0.01780 0.91148 D42 3.13985 0.00013 0.00000 0.00049 0.00053 3.14038 D43 0.00800 0.00014 0.00000 0.00236 0.00239 0.01039 D44 -0.03668 -0.00009 0.00000 0.01230 0.01226 -0.02441 D45 3.11466 -0.00008 0.00000 0.01417 0.01413 3.12879 D46 0.00013 -0.00030 0.00000 -0.02369 -0.02377 -0.02364 D47 2.99198 0.00022 0.00000 -0.00372 -0.00364 2.98834 D48 -2.96889 -0.00080 0.00000 -0.03117 -0.03129 -3.00018 D49 0.02296 -0.00028 0.00000 -0.01120 -0.01117 0.01180 D50 -0.13233 -0.00007 0.00000 -0.00425 -0.00439 -0.13672 D51 1.85961 -0.00036 0.00000 -0.03675 -0.03681 1.82280 Item Value Threshold Converged? Maximum Force 0.005903 0.000450 NO RMS Force 0.001091 0.000300 NO Maximum Displacement 0.134502 0.001800 NO RMS Displacement 0.037032 0.001200 NO Predicted change in Energy=-4.603103D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.414178 0.238836 -0.346283 2 6 0 1.155286 -1.210701 -0.554332 3 6 0 -0.353468 -0.020882 1.408677 4 6 0 0.602044 0.878581 0.722488 5 6 0 0.730513 -1.990950 0.517751 6 1 0 0.863862 -3.067396 0.511187 7 6 0 -0.054496 -1.374221 1.510796 8 1 0 -0.520839 -1.986424 2.283320 9 1 0 -1.032528 0.449370 2.120775 10 1 0 1.566497 -1.668250 -1.455851 11 8 0 -0.590397 -0.918102 -1.279512 12 6 0 0.726094 2.166602 1.074733 13 1 0 0.133863 2.628650 1.850828 14 1 0 1.418027 2.851329 0.607828 15 6 0 2.331383 0.882123 -1.081726 16 1 0 2.566166 1.930601 -0.956990 17 1 0 2.910276 0.408138 -1.861498 18 16 0 -1.594468 -0.156377 -0.519034 19 8 0 -2.062371 1.180758 -0.698778 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487100 0.000000 3 C 2.504378 2.746891 0.000000 4 C 1.486980 2.510268 1.480842 0.000000 5 C 2.487147 1.392331 2.418663 2.879693 0.000000 6 H 3.459664 2.160458 3.401269 3.960295 1.084694 7 C 2.864908 2.398972 1.389727 2.475398 1.408094 8 H 3.951061 3.385766 2.157862 3.450408 2.164055 9 H 3.480959 3.833871 1.090571 2.193457 3.410742 10 H 2.211632 1.091412 3.821728 3.487360 2.167512 11 O 2.495545 1.912828 2.843853 2.942447 2.475068 12 C 2.491792 3.774153 2.462124 1.341067 4.194697 13 H 3.489658 4.644213 2.730019 2.134264 4.844975 14 H 2.781270 4.233171 3.468306 2.137921 4.891672 15 C 1.340134 2.457897 3.771729 2.499162 3.657275 16 H 2.135910 3.467058 4.234257 2.790191 4.574172 17 H 2.136082 2.722005 4.640056 3.496603 4.020922 18 S 3.039406 2.945164 2.296630 2.727120 3.137852 19 O 3.619097 4.011640 2.967432 3.034867 4.397712 6 7 8 9 10 6 H 0.000000 7 C 2.170124 0.000000 8 H 2.495266 1.090441 0.000000 9 H 4.307518 2.157338 2.494261 0.000000 10 H 2.514070 3.393385 4.294136 4.902193 0.000000 11 O 3.152926 2.877682 3.720204 3.691533 2.290417 12 C 5.266051 3.651972 4.501460 2.671300 4.670783 13 H 5.896819 4.021701 4.681302 2.486483 5.608022 14 H 5.945397 4.564970 5.474516 3.750151 4.970654 15 C 4.504408 4.183859 5.261868 4.664674 2.688758 16 H 5.480270 4.886685 5.947461 4.961581 3.768280 17 H 4.679400 4.831050 5.889481 5.604097 2.506328 18 S 3.946996 2.823981 3.514959 2.766098 3.626993 19 O 5.298459 3.929592 4.615221 3.089561 4.675327 11 12 13 14 15 11 O 0.000000 12 C 4.097684 0.000000 13 H 4.785711 1.080070 0.000000 14 H 4.669521 1.079640 1.801031 0.000000 15 C 3.437547 2.979455 4.059473 2.750742 0.000000 16 H 4.264156 2.751265 3.779843 2.148167 1.081660 17 H 3.788447 4.060086 5.140088 3.780683 1.080659 18 S 1.471974 3.649840 4.044719 4.403548 4.099684 19 O 2.628530 3.448590 3.663377 4.075684 4.420509 16 17 18 19 16 H 0.000000 17 H 1.804007 0.000000 18 S 4.675271 4.734300 0.000000 19 O 4.695988 5.164889 1.427995 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.415156 -0.027114 -0.392998 2 6 0 0.879399 -1.407376 -0.531951 3 6 0 -0.288287 0.110012 1.437682 4 6 0 0.787029 0.789364 0.679350 5 6 0 0.364729 -2.057680 0.586441 6 1 0 0.293051 -3.139531 0.618446 7 6 0 -0.244546 -1.271396 1.583071 8 1 0 -0.782033 -1.758678 2.397151 9 1 0 -0.833881 0.723325 2.155678 10 1 0 1.155980 -1.963666 -1.429295 11 8 0 -0.811327 -0.813233 -1.200792 12 6 0 1.166690 2.041360 0.974009 13 1 0 0.707653 2.632262 1.752899 14 1 0 1.953011 2.567049 0.453460 15 6 0 2.402527 0.406487 -1.188639 16 1 0 2.835508 1.395018 -1.115667 17 1 0 2.846069 -0.193723 -1.970203 18 16 0 -1.618853 0.149254 -0.433832 19 8 0 -1.834909 1.544225 -0.649576 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2973495 1.1058391 0.9395644 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 349.8499307275 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Exercise 2\exo_extra_work\exo_extra_transitionstate_attempt1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999972 0.004687 0.001666 0.005562 Ang= 0.86 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.954621320722E-02 A.U. after 16 cycles NFock= 15 Conv=0.61D-08 -V/T= 1.0003 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000612628 0.000854341 -0.000164024 2 6 -0.001828701 0.001831537 -0.003143742 3 6 -0.000289985 0.000886230 -0.000386033 4 6 0.000142076 -0.000047621 0.000353708 5 6 -0.001349579 -0.001739145 0.002751976 6 1 0.000045254 -0.000017386 0.000106519 7 6 0.000490657 -0.001331108 0.000138607 8 1 0.000026653 0.000006544 0.000002566 9 1 0.000101774 0.000052887 0.000183978 10 1 0.000514301 -0.000176093 -0.000015159 11 8 0.003250063 -0.001942921 -0.001397476 12 6 -0.000082571 0.000021889 -0.000221924 13 1 0.000022223 -0.000017419 -0.000010086 14 1 -0.000023207 -0.000033937 -0.000001479 15 6 -0.000177488 0.000032799 0.000172305 16 1 -0.000036248 -0.000013994 -0.000009561 17 1 0.000010861 0.000006175 0.000022946 18 16 -0.001177785 0.001591355 0.001553971 19 8 -0.000250924 0.000035868 0.000062909 ------------------------------------------------------------------- Cartesian Forces: Max 0.003250063 RMS 0.000995652 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003254757 RMS 0.000492468 Search for a saddle point. Step number 4 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.02247 0.00266 0.00598 0.00954 0.01149 Eigenvalues --- 0.01546 0.01623 0.01771 0.01797 0.01911 Eigenvalues --- 0.01963 0.02093 0.02404 0.02849 0.03638 Eigenvalues --- 0.04399 0.04434 0.04494 0.05716 0.06010 Eigenvalues --- 0.07234 0.07561 0.08534 0.08597 0.09757 Eigenvalues --- 0.10364 0.10684 0.10740 0.10826 0.12776 Eigenvalues --- 0.14587 0.15017 0.17161 0.25903 0.26079 Eigenvalues --- 0.26744 0.26835 0.26913 0.27665 0.27918 Eigenvalues --- 0.28017 0.33130 0.35194 0.37115 0.39380 Eigenvalues --- 0.44897 0.50991 0.55618 0.61675 0.75480 Eigenvalues --- 0.76411 Eigenvectors required to have negative eigenvalues: R6 R10 D1 D4 D16 1 -0.77299 -0.25994 -0.20065 -0.18901 0.18847 D15 D30 D31 A6 D24 1 0.17177 -0.12674 -0.12069 0.11499 0.10256 RFO step: Lambda0=1.903369122D-04 Lambda=-1.26328306D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01259971 RMS(Int)= 0.00015459 Iteration 2 RMS(Cart)= 0.00016351 RMS(Int)= 0.00005081 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00005081 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81021 0.00080 0.00000 -0.00038 -0.00037 2.80984 R2 2.80998 0.00014 0.00000 -0.00029 -0.00024 2.80974 R3 2.53249 -0.00023 0.00000 0.00002 0.00002 2.53251 R4 2.63112 0.00325 0.00000 -0.00131 -0.00137 2.62976 R5 2.06247 0.00028 0.00000 0.00028 0.00028 2.06275 R6 3.61472 -0.00157 0.00000 0.04536 0.04535 3.66007 R7 2.79839 0.00017 0.00000 -0.00223 -0.00219 2.79619 R8 2.62620 0.00121 0.00000 -0.00537 -0.00537 2.62083 R9 2.06088 0.00008 0.00000 -0.00030 -0.00030 2.06058 R10 4.34000 -0.00018 0.00000 0.04031 0.04033 4.38033 R11 2.53425 -0.00010 0.00000 0.00042 0.00042 2.53467 R12 2.04978 0.00002 0.00000 -0.00003 -0.00003 2.04975 R13 2.66091 -0.00055 0.00000 0.00650 0.00644 2.66736 R14 2.06063 -0.00001 0.00000 -0.00020 -0.00020 2.06044 R15 2.78163 0.00272 0.00000 -0.00431 -0.00431 2.77732 R16 2.04104 -0.00003 0.00000 0.00000 0.00000 2.04103 R17 2.04022 -0.00004 0.00000 0.00005 0.00005 2.04027 R18 2.04404 -0.00002 0.00000 -0.00027 -0.00027 2.04377 R19 2.04215 -0.00001 0.00000 -0.00004 -0.00004 2.04211 R20 2.69852 0.00011 0.00000 -0.00319 -0.00319 2.69533 A1 2.00958 -0.00011 0.00000 0.00206 0.00195 2.01153 A2 2.10629 0.00028 0.00000 0.00014 0.00019 2.10648 A3 2.16726 -0.00017 0.00000 -0.00216 -0.00211 2.16515 A4 2.08475 -0.00029 0.00000 0.00569 0.00557 2.09032 A5 2.04722 0.00013 0.00000 -0.00205 -0.00198 2.04524 A6 1.63365 0.00020 0.00000 -0.01434 -0.01436 1.61929 A7 2.11301 0.00007 0.00000 -0.00088 -0.00088 2.11213 A8 1.67017 0.00024 0.00000 -0.00132 -0.00126 1.66892 A9 1.66576 -0.00015 0.00000 0.00606 0.00606 1.67182 A10 2.07914 0.00027 0.00000 0.00752 0.00736 2.08651 A11 2.02910 -0.00004 0.00000 -0.00028 -0.00034 2.02876 A12 1.56635 -0.00030 0.00000 -0.01144 -0.01142 1.55494 A13 2.10120 -0.00025 0.00000 0.00269 0.00256 2.10376 A14 1.69156 0.00025 0.00000 -0.01122 -0.01114 1.68042 A15 1.81012 0.00012 0.00000 -0.00146 -0.00147 1.80866 A16 2.00881 0.00032 0.00000 0.00342 0.00335 2.01216 A17 2.15493 -0.00030 0.00000 -0.00187 -0.00183 2.15310 A18 2.11923 -0.00002 0.00000 -0.00149 -0.00145 2.11777 A19 2.11060 0.00015 0.00000 0.00057 0.00061 2.11120 A20 2.05745 -0.00020 0.00000 0.00345 0.00335 2.06080 A21 2.10303 0.00007 0.00000 -0.00309 -0.00305 2.09998 A22 2.08821 -0.00002 0.00000 0.00057 0.00053 2.08874 A23 2.10224 0.00003 0.00000 0.00180 0.00182 2.10406 A24 2.08536 -0.00001 0.00000 -0.00218 -0.00217 2.08319 A25 2.10112 -0.00050 0.00000 -0.01127 -0.01131 2.08981 A26 2.15183 0.00001 0.00000 0.00019 0.00019 2.15202 A27 2.15895 -0.00002 0.00000 -0.00021 -0.00021 2.15874 A28 1.97236 0.00001 0.00000 0.00003 0.00003 1.97239 A29 2.15384 -0.00003 0.00000 0.00044 0.00044 2.15428 A30 2.15565 0.00002 0.00000 -0.00029 -0.00029 2.15536 A31 1.97370 0.00001 0.00000 -0.00015 -0.00015 1.97354 A32 1.66653 0.00015 0.00000 0.00854 0.00846 1.67499 A33 1.80027 0.00007 0.00000 0.00292 0.00278 1.80305 A34 2.26925 0.00003 0.00000 0.01479 0.01463 2.28389 D1 -0.51046 -0.00002 0.00000 0.02366 0.02368 -0.48678 D2 2.92124 0.00028 0.00000 0.01364 0.01366 2.93490 D3 1.21059 0.00032 0.00000 0.01465 0.01464 1.22523 D4 2.62047 -0.00005 0.00000 0.02645 0.02646 2.64692 D5 -0.23102 0.00025 0.00000 0.01643 0.01644 -0.21458 D6 -1.94167 0.00029 0.00000 0.01744 0.01741 -1.92425 D7 -0.01148 0.00016 0.00000 0.00075 0.00072 -0.01077 D8 3.10825 0.00018 0.00000 0.00405 0.00401 3.11226 D9 3.14120 0.00018 0.00000 -0.00216 -0.00218 3.13902 D10 -0.02226 0.00021 0.00000 0.00114 0.00112 -0.02114 D11 -3.12410 -0.00001 0.00000 -0.00262 -0.00260 -3.12670 D12 0.02044 0.00000 0.00000 -0.00264 -0.00263 0.01780 D13 0.00583 -0.00004 0.00000 0.00046 0.00045 0.00628 D14 -3.13283 -0.00003 0.00000 0.00044 0.00042 -3.13240 D15 -2.76302 0.00014 0.00000 -0.01975 -0.01977 -2.78278 D16 0.54438 0.00001 0.00000 -0.02575 -0.02576 0.51862 D17 0.07727 -0.00017 0.00000 -0.00949 -0.00948 0.06779 D18 -2.89852 -0.00030 0.00000 -0.01548 -0.01547 -2.91400 D19 1.82023 -0.00018 0.00000 -0.00331 -0.00328 1.81695 D20 -1.15556 -0.00031 0.00000 -0.00931 -0.00927 -1.16483 D21 -0.96573 0.00017 0.00000 -0.01932 -0.01921 -0.98494 D22 1.13018 -0.00006 0.00000 -0.01591 -0.01584 1.11434 D23 -3.02309 0.00002 0.00000 -0.01596 -0.01588 -3.03897 D24 0.51083 0.00010 0.00000 -0.02212 -0.02217 0.48866 D25 -2.60939 0.00008 0.00000 -0.02534 -0.02539 -2.63478 D26 -3.03185 -0.00002 0.00000 0.00414 0.00411 -3.02775 D27 0.13111 -0.00004 0.00000 0.00092 0.00089 0.13200 D28 -1.19582 -0.00004 0.00000 -0.00337 -0.00338 -1.19920 D29 1.96714 -0.00006 0.00000 -0.00659 -0.00659 1.96055 D30 -0.51364 0.00002 0.00000 0.02222 0.02225 -0.49139 D31 2.75884 -0.00004 0.00000 0.02072 0.02077 2.77960 D32 3.04592 0.00009 0.00000 -0.00452 -0.00457 3.04135 D33 0.03521 0.00003 0.00000 -0.00602 -0.00605 0.02916 D34 1.11969 -0.00014 0.00000 0.00383 0.00378 1.12347 D35 -1.89101 -0.00020 0.00000 0.00233 0.00230 -1.88871 D36 1.19558 0.00005 0.00000 -0.00863 -0.00870 1.18688 D37 -1.13094 -0.00006 0.00000 -0.02922 -0.02924 -1.16018 D38 -0.88704 -0.00019 0.00000 -0.01395 -0.01407 -0.90111 D39 3.06962 -0.00031 0.00000 -0.03454 -0.03461 3.03501 D40 -3.04519 -0.00005 0.00000 -0.01220 -0.01227 -3.05746 D41 0.91148 -0.00017 0.00000 -0.03279 -0.03281 0.87866 D42 3.14038 0.00000 0.00000 -0.00178 -0.00178 3.13860 D43 0.01039 -0.00001 0.00000 -0.00361 -0.00360 0.00679 D44 -0.02441 0.00002 0.00000 0.00178 0.00177 -0.02265 D45 3.12879 0.00002 0.00000 -0.00005 -0.00006 3.12873 D46 -0.02364 -0.00007 0.00000 0.00213 0.00214 -0.02150 D47 2.98834 -0.00001 0.00000 0.00392 0.00390 2.99224 D48 -3.00018 -0.00021 0.00000 -0.00419 -0.00417 -3.00435 D49 0.01180 -0.00015 0.00000 -0.00241 -0.00240 0.00939 D50 -0.13672 -0.00017 0.00000 0.01777 0.01767 -0.11905 D51 1.82280 0.00008 0.00000 0.03650 0.03656 1.85937 Item Value Threshold Converged? Maximum Force 0.003255 0.000450 NO RMS Force 0.000492 0.000300 NO Maximum Displacement 0.048924 0.001800 NO RMS Displacement 0.012574 0.001200 NO Predicted change in Energy= 3.226637D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.420030 0.236155 -0.341894 2 6 0 1.169024 -1.215083 -0.546317 3 6 0 -0.340758 -0.021381 1.422499 4 6 0 0.608539 0.875792 0.727251 5 6 0 0.724629 -1.995792 0.516498 6 1 0 0.845608 -3.073652 0.506014 7 6 0 -0.059668 -1.376442 1.513307 8 1 0 -0.535488 -1.991198 2.277836 9 1 0 -1.020490 0.452172 2.131521 10 1 0 1.592386 -1.673044 -1.442164 11 8 0 -0.587816 -0.901407 -1.298921 12 6 0 0.726555 2.167148 1.070083 13 1 0 0.134655 2.631430 1.845096 14 1 0 1.414086 2.851960 0.596784 15 6 0 2.329122 0.884202 -1.083230 16 1 0 2.556571 1.934691 -0.963147 17 1 0 2.908260 0.411980 -1.863859 18 16 0 -1.588339 -0.151244 -0.526773 19 8 0 -2.087285 1.175401 -0.686205 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.486904 0.000000 3 C 2.505950 2.753290 0.000000 4 C 1.486851 2.511549 1.479681 0.000000 5 C 2.490383 1.391607 2.419543 2.881647 0.000000 6 H 3.464640 2.160156 3.400554 3.962733 1.084678 7 C 2.869103 2.403700 1.386885 2.477286 1.411504 8 H 3.955773 3.388739 2.156316 3.454380 2.165693 9 H 3.481464 3.839861 1.090413 2.192068 3.412663 10 H 2.210281 1.091561 3.830317 3.488679 2.166454 11 O 2.498279 1.936826 2.870821 2.948742 2.493178 12 C 2.490647 3.774654 2.460287 1.341291 4.199587 13 H 3.488905 4.645905 2.728005 2.134574 4.850199 14 H 2.779134 4.231734 3.466608 2.138028 4.897192 15 C 1.340146 2.457865 3.771872 2.497662 3.664409 16 H 2.136049 3.467003 4.232262 2.788107 4.581927 17 H 2.135911 2.721799 4.641559 3.495381 4.028859 18 S 3.038839 2.955535 2.317970 2.730138 3.136972 19 O 3.647190 4.041971 2.988189 3.058609 4.405658 6 7 8 9 10 6 H 0.000000 7 C 2.171332 0.000000 8 H 2.493689 1.090336 0.000000 9 H 4.307671 2.156200 2.495334 0.000000 10 H 2.512921 3.398832 4.297379 4.910691 0.000000 11 O 3.167197 2.900556 3.739461 3.713128 2.317158 12 C 5.272412 3.656723 4.510350 2.668325 4.669917 13 H 5.903097 4.026275 4.690954 2.483055 5.608882 14 H 5.953509 4.570705 5.484792 3.747206 4.966363 15 C 4.515652 4.190326 5.269789 4.662743 2.685353 16 H 5.492661 4.892968 5.956291 4.956833 3.764952 17 H 4.692596 4.838626 5.898160 5.603548 2.501335 18 S 3.940966 2.828405 3.515645 2.784438 3.642914 19 O 5.298839 3.932046 4.606622 3.098498 4.714349 11 12 13 14 15 11 O 0.000000 12 C 4.093383 0.000000 13 H 4.784114 1.080069 0.000000 14 H 4.657153 1.079666 1.801071 0.000000 15 C 3.426872 2.975051 4.055069 2.744414 0.000000 16 H 4.247749 2.745363 3.773241 2.140103 1.081518 17 H 3.777127 4.055671 5.135678 3.773701 1.080637 18 S 1.469695 3.644670 4.041998 4.392740 4.090023 19 O 2.633811 3.462052 3.669404 4.088582 4.443768 16 17 18 19 16 H 0.000000 17 H 1.803778 0.000000 18 S 4.660667 4.724872 0.000000 19 O 4.713662 5.188945 1.426307 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.419341 -0.007285 -0.390821 2 6 0 0.913786 -1.398826 -0.528340 3 6 0 -0.275316 0.099262 1.452158 4 6 0 0.780385 0.796329 0.684663 5 6 0 0.392063 -2.057157 0.581154 6 1 0 0.325676 -3.139477 0.607678 7 6 0 -0.226986 -1.280486 1.584101 8 1 0 -0.765065 -1.779346 2.390602 9 1 0 -0.829902 0.705301 2.169202 10 1 0 1.210052 -1.950977 -1.422130 11 8 0 -0.796324 -0.809432 -1.220750 12 6 0 1.134088 2.057838 0.971977 13 1 0 0.667421 2.641610 1.751709 14 1 0 1.906102 2.598123 0.444944 15 6 0 2.390581 0.450060 -1.193017 16 1 0 2.800257 1.448543 -1.123173 17 1 0 2.843065 -0.139493 -1.977530 18 16 0 -1.616181 0.126417 -0.438431 19 8 0 -1.886971 1.513762 -0.628956 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2941095 1.1001339 0.9374557 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 349.4794149865 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Exercise 2\exo_extra_work\exo_extra_transitionstate_attempt1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999964 -0.001808 -0.000685 -0.008280 Ang= -0.97 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.954037908889E-02 A.U. after 15 cycles NFock= 14 Conv=0.77D-08 -V/T= 1.0003 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000003381 -0.000105237 -0.000070595 2 6 0.000337133 -0.000508714 0.001224337 3 6 0.000877975 -0.000739886 0.000994908 4 6 -0.000030704 0.000088080 -0.000086900 5 6 0.000483474 0.000468644 -0.000850492 6 1 -0.000085411 0.000032299 -0.000041261 7 6 -0.000043535 0.000692140 0.000022155 8 1 -0.000036022 -0.000017414 -0.000052545 9 1 -0.000008703 -0.000010170 0.000214820 10 1 -0.000169949 -0.000000342 0.000034619 11 8 -0.000915297 0.000291307 0.000188031 12 6 -0.000040727 0.000073151 -0.000017929 13 1 0.000007032 0.000006224 0.000000866 14 1 0.000002638 -0.000001843 0.000008726 15 6 0.000107607 0.000035909 0.000007270 16 1 0.000014359 0.000001663 0.000012401 17 1 0.000002379 0.000001308 -0.000004425 18 16 -0.000654868 -0.000206241 -0.001578549 19 8 0.000149238 -0.000100878 -0.000005438 ------------------------------------------------------------------- Cartesian Forces: Max 0.001578549 RMS 0.000417497 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001349039 RMS 0.000209104 Search for a saddle point. Step number 5 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.03068 0.00291 0.00696 0.00959 0.01273 Eigenvalues --- 0.01504 0.01633 0.01772 0.01803 0.01897 Eigenvalues --- 0.01969 0.02099 0.02400 0.02828 0.03655 Eigenvalues --- 0.04379 0.04415 0.04483 0.05714 0.06006 Eigenvalues --- 0.07191 0.07548 0.08534 0.08597 0.09748 Eigenvalues --- 0.10365 0.10686 0.10740 0.10826 0.12804 Eigenvalues --- 0.14596 0.15020 0.17161 0.25900 0.26080 Eigenvalues --- 0.26745 0.26835 0.26914 0.27668 0.27919 Eigenvalues --- 0.28017 0.33153 0.35209 0.37132 0.39362 Eigenvalues --- 0.44902 0.50993 0.55642 0.61711 0.75480 Eigenvalues --- 0.76411 Eigenvectors required to have negative eigenvalues: R6 R10 D16 D1 D4 1 -0.72253 -0.36938 0.18270 -0.17973 -0.17152 D15 D30 D31 D24 D25 1 0.16504 -0.14495 -0.13694 0.13594 0.11291 RFO step: Lambda0=4.315667483D-05 Lambda=-4.72853741D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01057525 RMS(Int)= 0.00003841 Iteration 2 RMS(Cart)= 0.00006616 RMS(Int)= 0.00001140 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001140 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80984 -0.00005 0.00000 0.00121 0.00121 2.81105 R2 2.80974 -0.00002 0.00000 0.00008 0.00008 2.80982 R3 2.53251 0.00009 0.00000 -0.00020 -0.00020 2.53231 R4 2.62976 -0.00103 0.00000 0.00234 0.00234 2.63209 R5 2.06275 -0.00009 0.00000 0.00019 0.00019 2.06294 R6 3.66007 0.00069 0.00000 -0.03177 -0.03178 3.62829 R7 2.79619 0.00008 0.00000 -0.00036 -0.00035 2.79584 R8 2.62083 -0.00066 0.00000 0.00076 0.00076 2.62160 R9 2.06058 0.00014 0.00000 0.00011 0.00011 2.06069 R10 4.38033 0.00135 0.00000 0.01203 0.01203 4.39236 R11 2.53467 0.00007 0.00000 0.00018 0.00018 2.53485 R12 2.04975 -0.00004 0.00000 -0.00039 -0.00039 2.04935 R13 2.66736 0.00008 0.00000 -0.00259 -0.00258 2.66477 R14 2.06044 -0.00001 0.00000 0.00011 0.00011 2.06055 R15 2.77732 -0.00060 0.00000 0.00319 0.00318 2.78050 R16 2.04103 0.00000 0.00000 -0.00005 -0.00005 2.04098 R17 2.04027 0.00000 0.00000 -0.00010 -0.00010 2.04017 R18 2.04377 0.00001 0.00000 0.00009 0.00009 2.04386 R19 2.04211 0.00000 0.00000 -0.00001 -0.00001 2.04209 R20 2.69533 -0.00015 0.00000 -0.00008 -0.00008 2.69525 A1 2.01153 -0.00009 0.00000 -0.00144 -0.00148 2.01005 A2 2.10648 0.00007 0.00000 0.00028 0.00031 2.10678 A3 2.16515 0.00003 0.00000 0.00115 0.00117 2.16632 A4 2.09032 0.00011 0.00000 -0.00250 -0.00256 2.08776 A5 2.04524 -0.00002 0.00000 0.00064 0.00064 2.04588 A6 1.61929 0.00008 0.00000 0.01112 0.01113 1.63042 A7 2.11213 -0.00009 0.00000 -0.00102 -0.00103 2.11110 A8 1.66892 0.00002 0.00000 0.00365 0.00367 1.67259 A9 1.67182 -0.00012 0.00000 -0.00448 -0.00449 1.66733 A10 2.08651 -0.00001 0.00000 0.00127 0.00125 2.08776 A11 2.02876 -0.00001 0.00000 -0.00008 -0.00006 2.02870 A12 1.55494 0.00005 0.00000 -0.00329 -0.00329 1.55164 A13 2.10376 0.00001 0.00000 -0.00140 -0.00140 2.10236 A14 1.68042 -0.00005 0.00000 -0.00107 -0.00105 1.67937 A15 1.80866 0.00003 0.00000 0.00501 0.00501 1.81367 A16 2.01216 -0.00010 0.00000 -0.00063 -0.00067 2.01149 A17 2.15310 0.00005 0.00000 -0.00009 -0.00007 2.15303 A18 2.11777 0.00005 0.00000 0.00076 0.00078 2.11855 A19 2.11120 -0.00003 0.00000 -0.00014 -0.00014 2.11107 A20 2.06080 0.00008 0.00000 -0.00179 -0.00180 2.05900 A21 2.09998 -0.00004 0.00000 0.00159 0.00159 2.10157 A22 2.08874 0.00002 0.00000 0.00009 0.00009 2.08883 A23 2.10406 0.00000 0.00000 -0.00065 -0.00064 2.10342 A24 2.08319 -0.00003 0.00000 0.00047 0.00047 2.08366 A25 2.08981 0.00018 0.00000 0.00447 0.00446 2.09427 A26 2.15202 0.00001 0.00000 -0.00007 -0.00007 2.15195 A27 2.15874 0.00000 0.00000 0.00011 0.00011 2.15885 A28 1.97239 -0.00001 0.00000 -0.00004 -0.00004 1.97235 A29 2.15428 0.00000 0.00000 -0.00021 -0.00021 2.15406 A30 2.15536 0.00000 0.00000 0.00021 0.00021 2.15557 A31 1.97354 0.00000 0.00000 0.00001 0.00001 1.97355 A32 1.67499 -0.00029 0.00000 -0.00473 -0.00474 1.67025 A33 1.80305 0.00008 0.00000 -0.00099 -0.00100 1.80205 A34 2.28389 0.00007 0.00000 -0.00153 -0.00155 2.28233 D1 -0.48678 -0.00003 0.00000 -0.01941 -0.01940 -0.50618 D2 2.93490 -0.00003 0.00000 -0.00815 -0.00814 2.92676 D3 1.22523 0.00006 0.00000 -0.00900 -0.00900 1.21623 D4 2.64692 -0.00006 0.00000 -0.02070 -0.02070 2.62622 D5 -0.21458 -0.00006 0.00000 -0.00944 -0.00944 -0.22402 D6 -1.92425 0.00003 0.00000 -0.01029 -0.01030 -1.93455 D7 -0.01077 0.00003 0.00000 0.01770 0.01770 0.00693 D8 3.11226 0.00000 0.00000 0.02000 0.01999 3.13225 D9 3.13902 0.00006 0.00000 0.01905 0.01905 -3.12512 D10 -0.02114 0.00003 0.00000 0.02135 0.02134 0.00020 D11 -3.12670 0.00003 0.00000 0.00221 0.00221 -3.12449 D12 0.01780 0.00002 0.00000 0.00124 0.00124 0.01904 D13 0.00628 0.00000 0.00000 0.00078 0.00078 0.00706 D14 -3.13240 -0.00001 0.00000 -0.00019 -0.00019 -3.13260 D15 -2.78278 0.00001 0.00000 0.00787 0.00786 -2.77493 D16 0.51862 0.00003 0.00000 0.01011 0.01009 0.52871 D17 0.06779 0.00002 0.00000 -0.00358 -0.00358 0.06421 D18 -2.91400 0.00004 0.00000 -0.00134 -0.00134 -2.91534 D19 1.81695 -0.00012 0.00000 -0.00681 -0.00681 1.81014 D20 -1.16483 -0.00010 0.00000 -0.00457 -0.00457 -1.16940 D21 -0.98494 -0.00009 0.00000 0.00489 0.00488 -0.98006 D22 1.11434 0.00004 0.00000 0.00435 0.00438 1.11872 D23 -3.03897 -0.00006 0.00000 0.00317 0.00318 -3.03579 D24 0.48866 -0.00007 0.00000 -0.00822 -0.00823 0.48043 D25 -2.63478 -0.00004 0.00000 -0.01046 -0.01046 -2.64524 D26 -3.02775 -0.00010 0.00000 -0.00913 -0.00914 -3.03688 D27 0.13200 -0.00007 0.00000 -0.01137 -0.01137 0.12063 D28 -1.19920 -0.00004 0.00000 -0.00518 -0.00520 -1.20439 D29 1.96055 0.00000 0.00000 -0.00742 -0.00743 1.95312 D30 -0.49139 -0.00001 0.00000 -0.00158 -0.00158 -0.49297 D31 2.77960 0.00002 0.00000 -0.00085 -0.00085 2.77876 D32 3.04135 0.00002 0.00000 -0.00095 -0.00095 3.04039 D33 0.02916 0.00006 0.00000 -0.00022 -0.00022 0.02894 D34 1.12347 0.00001 0.00000 -0.00583 -0.00583 1.11764 D35 -1.88871 0.00005 0.00000 -0.00510 -0.00510 -1.89381 D36 1.18688 0.00007 0.00000 0.00307 0.00305 1.18993 D37 -1.16018 0.00009 0.00000 0.00717 0.00716 -1.15302 D38 -0.90111 0.00008 0.00000 0.00222 0.00221 -0.89890 D39 3.03501 0.00009 0.00000 0.00633 0.00632 3.04133 D40 -3.05746 0.00008 0.00000 0.00264 0.00263 -3.05483 D41 0.87866 0.00009 0.00000 0.00675 0.00674 0.88540 D42 3.13860 0.00002 0.00000 -0.00015 -0.00015 3.13845 D43 0.00679 0.00001 0.00000 0.00003 0.00003 0.00682 D44 -0.02265 -0.00002 0.00000 0.00226 0.00226 -0.02038 D45 3.12873 -0.00003 0.00000 0.00244 0.00244 3.13117 D46 -0.02150 0.00003 0.00000 0.00023 0.00022 -0.02127 D47 2.99224 0.00000 0.00000 -0.00058 -0.00058 2.99166 D48 -3.00435 0.00005 0.00000 0.00262 0.00261 -3.00174 D49 0.00939 0.00002 0.00000 0.00181 0.00181 0.01120 D50 -0.11905 0.00002 0.00000 -0.00321 -0.00321 -0.12226 D51 1.85937 -0.00012 0.00000 -0.01002 -0.01002 1.84935 Item Value Threshold Converged? Maximum Force 0.001349 0.000450 NO RMS Force 0.000209 0.000300 YES Maximum Displacement 0.036658 0.001800 NO RMS Displacement 0.010578 0.001200 NO Predicted change in Energy=-2.125308D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.419570 0.237183 -0.341624 2 6 0 1.156977 -1.211537 -0.553866 3 6 0 -0.335886 -0.022409 1.426848 4 6 0 0.607024 0.877242 0.726526 5 6 0 0.722170 -1.995719 0.511975 6 1 0 0.842459 -3.073396 0.497115 7 6 0 -0.053387 -1.377795 1.514555 8 1 0 -0.523510 -1.992817 2.282471 9 1 0 -1.010880 0.448930 2.141937 10 1 0 1.574231 -1.668107 -1.453400 11 8 0 -0.587601 -0.904296 -1.294469 12 6 0 0.717495 2.171318 1.061901 13 1 0 0.124762 2.635887 1.836065 14 1 0 1.398922 2.858109 0.582801 15 6 0 2.339008 0.880516 -1.074063 16 1 0 2.575970 1.928045 -0.946336 17 1 0 2.918494 0.407177 -1.853746 18 16 0 -1.591414 -0.152597 -0.524882 19 8 0 -2.084782 1.175952 -0.685427 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487545 0.000000 3 C 2.505296 2.750617 0.000000 4 C 1.486894 2.510946 1.479493 0.000000 5 C 2.490150 1.392844 2.418766 2.883261 0.000000 6 H 3.463593 2.161019 3.400209 3.964291 1.084471 7 C 2.867605 2.402288 1.387289 2.478371 1.410137 8 H 3.954028 3.388103 2.156340 3.454896 2.164806 9 H 3.481379 3.837200 1.090472 2.191906 3.411239 10 H 2.211356 1.091659 3.827884 3.488032 2.167034 11 O 2.497923 1.920011 2.871698 2.947104 2.483937 12 C 2.490717 3.774592 2.460738 1.341384 4.203170 13 H 3.488931 4.645418 2.728771 2.134592 4.854059 14 H 2.779252 4.232324 3.466894 2.138129 4.901291 15 C 1.340041 2.458554 3.771589 2.498380 3.660930 16 H 2.135872 3.467643 4.232632 2.789158 4.578118 17 H 2.135927 2.722658 4.640887 3.495950 4.024225 18 S 3.041634 2.945479 2.324337 2.731248 3.134461 19 O 3.644169 4.028202 2.992725 3.054285 4.401392 6 7 8 9 10 6 H 0.000000 7 C 2.170895 0.000000 8 H 2.494197 1.090396 0.000000 9 H 4.306633 2.155766 2.493875 0.000000 10 H 2.512934 3.397378 4.296823 4.908268 0.000000 11 O 3.155921 2.898310 3.739449 3.717428 2.298300 12 C 5.276516 3.659966 4.513303 2.668403 4.669252 13 H 5.907943 4.030478 4.695151 2.483148 5.607665 14 H 5.958166 4.573866 5.487814 3.747291 4.966234 15 C 4.510175 4.186223 5.264634 4.663762 2.687798 16 H 5.486622 4.888566 5.950221 4.958901 3.767347 17 H 4.685174 4.833596 5.891999 5.604214 2.504820 18 S 3.936913 2.833009 3.522507 2.794776 3.630458 19 O 5.293780 3.935493 4.613793 3.110596 4.697534 11 12 13 14 15 11 O 0.000000 12 C 4.088416 0.000000 13 H 4.779183 1.080040 0.000000 14 H 4.650387 1.079611 1.800981 0.000000 15 C 3.434992 2.976208 4.056237 2.745876 0.000000 16 H 4.260461 2.747021 3.775077 2.142130 1.081565 17 H 3.784898 4.056795 5.136808 3.775306 1.080630 18 S 1.471379 3.639988 4.036703 4.385592 4.100871 19 O 2.634371 3.449153 3.656694 4.071148 4.450645 16 17 18 19 16 H 0.000000 17 H 1.803817 0.000000 18 S 4.676941 4.734818 0.000000 19 O 4.728247 5.195070 1.426264 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.419833 -0.009942 -0.390236 2 6 0 0.899968 -1.396359 -0.532987 3 6 0 -0.270481 0.100803 1.455592 4 6 0 0.781069 0.797564 0.682503 5 6 0 0.385180 -2.056556 0.580183 6 1 0 0.315548 -3.138522 0.604256 7 6 0 -0.224072 -1.279479 1.586885 8 1 0 -0.757958 -1.776863 2.397156 9 1 0 -0.819554 0.706531 2.177217 10 1 0 1.189553 -1.948438 -1.429128 11 8 0 -0.796977 -0.812528 -1.215602 12 6 0 1.130102 2.062557 0.960496 13 1 0 0.663501 2.649146 1.738109 14 1 0 1.897654 2.603026 0.427280 15 6 0 2.402270 0.437673 -1.184069 16 1 0 2.823302 1.431046 -1.108415 17 1 0 2.854061 -0.155404 -1.966312 18 16 0 -1.618273 0.128522 -0.437879 19 8 0 -1.880142 1.516974 -0.632435 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2949482 1.1011490 0.9369259 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 349.5396251541 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Exercise 2\exo_extra_work\exo_extra_transitionstate_attempt1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000964 0.000094 0.001059 Ang= 0.16 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.953699447291E-02 A.U. after 15 cycles NFock= 14 Conv=0.41D-08 -V/T= 1.0003 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000029161 -0.000012288 -0.000089557 2 6 -0.000096959 -0.000163192 0.000104561 3 6 0.000105719 -0.000080715 0.000168877 4 6 -0.000047127 0.000035722 0.000008810 5 6 0.000146624 0.000120786 -0.000100090 6 1 0.000021996 0.000011265 0.000009876 7 6 -0.000006424 0.000088234 -0.000074156 8 1 0.000000468 0.000006716 -0.000000284 9 1 0.000003286 -0.000015892 0.000035381 10 1 0.000076338 -0.000008741 0.000009256 11 8 -0.000128802 0.000090890 0.000100465 12 6 0.000009592 -0.000019978 -0.000020480 13 1 0.000001816 -0.000001779 -0.000000075 14 1 -0.000003952 -0.000005717 -0.000002322 15 6 0.000033201 -0.000011934 0.000073705 16 1 0.000000582 -0.000005350 0.000007521 17 1 -0.000004989 -0.000001501 -0.000002616 18 16 -0.000146895 -0.000041184 -0.000219470 19 8 0.000064687 0.000014659 -0.000009403 ------------------------------------------------------------------- Cartesian Forces: Max 0.000219470 RMS 0.000071587 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000192260 RMS 0.000037435 Search for a saddle point. Step number 6 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.03061 0.00266 0.00655 0.00944 0.01277 Eigenvalues --- 0.01439 0.01634 0.01778 0.01825 0.01891 Eigenvalues --- 0.01965 0.02099 0.02414 0.02841 0.03654 Eigenvalues --- 0.04360 0.04412 0.04481 0.05699 0.05991 Eigenvalues --- 0.07125 0.07529 0.08533 0.08597 0.09744 Eigenvalues --- 0.10364 0.10685 0.10740 0.10826 0.12787 Eigenvalues --- 0.14573 0.15017 0.17160 0.25898 0.26079 Eigenvalues --- 0.26743 0.26835 0.26913 0.27666 0.27918 Eigenvalues --- 0.28017 0.33140 0.35199 0.37124 0.39353 Eigenvalues --- 0.44896 0.50992 0.55629 0.61669 0.75478 Eigenvalues --- 0.76409 Eigenvectors required to have negative eigenvalues: R6 R10 D16 D1 D15 1 -0.71379 -0.38463 0.18189 -0.16894 0.16571 D4 D24 D30 D31 D25 1 -0.16078 0.14897 -0.14821 -0.14169 0.12886 RFO step: Lambda0=5.390169287D-07 Lambda=-3.86576877D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00389879 RMS(Int)= 0.00000478 Iteration 2 RMS(Cart)= 0.00000780 RMS(Int)= 0.00000128 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000128 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81105 -0.00002 0.00000 0.00022 0.00022 2.81127 R2 2.80982 0.00000 0.00000 0.00010 0.00010 2.80992 R3 2.53231 -0.00003 0.00000 -0.00010 -0.00010 2.53222 R4 2.63209 -0.00019 0.00000 0.00020 0.00020 2.63230 R5 2.06294 0.00003 0.00000 0.00019 0.00019 2.06313 R6 3.62829 0.00010 0.00000 -0.00295 -0.00295 3.62535 R7 2.79584 -0.00002 0.00000 -0.00017 -0.00017 2.79566 R8 2.62160 -0.00009 0.00000 -0.00009 -0.00009 2.62150 R9 2.06069 0.00001 0.00000 -0.00004 -0.00004 2.06065 R10 4.39236 0.00017 0.00000 0.00378 0.00378 4.39614 R11 2.53485 -0.00003 0.00000 0.00001 0.00001 2.53486 R12 2.04935 -0.00001 0.00000 -0.00007 -0.00007 2.04928 R13 2.66477 0.00001 0.00000 -0.00038 -0.00038 2.66439 R14 2.06055 0.00000 0.00000 0.00007 0.00007 2.06062 R15 2.78050 -0.00008 0.00000 0.00066 0.00067 2.78117 R16 2.04098 0.00000 0.00000 -0.00001 -0.00001 2.04097 R17 2.04017 -0.00001 0.00000 -0.00002 -0.00002 2.04015 R18 2.04386 0.00000 0.00000 0.00000 0.00000 2.04386 R19 2.04209 0.00000 0.00000 -0.00001 -0.00001 2.04208 R20 2.69525 -0.00001 0.00000 0.00008 0.00008 2.69533 A1 2.01005 0.00001 0.00000 0.00001 0.00001 2.01005 A2 2.10678 0.00002 0.00000 -0.00003 -0.00003 2.10675 A3 2.16632 -0.00003 0.00000 0.00000 0.00000 2.16631 A4 2.08776 -0.00002 0.00000 -0.00105 -0.00105 2.08670 A5 2.04588 -0.00001 0.00000 -0.00027 -0.00028 2.04561 A6 1.63042 -0.00004 0.00000 0.00097 0.00097 1.63140 A7 2.11110 0.00001 0.00000 -0.00011 -0.00011 2.11099 A8 1.67259 0.00004 0.00000 0.00105 0.00105 1.67364 A9 1.66733 0.00005 0.00000 0.00279 0.00279 1.67012 A10 2.08776 -0.00004 0.00000 0.00037 0.00037 2.08813 A11 2.02870 0.00001 0.00000 0.00021 0.00021 2.02891 A12 1.55164 -0.00001 0.00000 -0.00192 -0.00192 1.54972 A13 2.10236 0.00002 0.00000 -0.00026 -0.00026 2.10210 A14 1.67937 0.00002 0.00000 0.00015 0.00015 1.67952 A15 1.81367 0.00000 0.00000 0.00090 0.00090 1.81457 A16 2.01149 -0.00001 0.00000 0.00005 0.00005 2.01153 A17 2.15303 -0.00002 0.00000 -0.00028 -0.00028 2.15275 A18 2.11855 0.00003 0.00000 0.00024 0.00024 2.11879 A19 2.11107 -0.00001 0.00000 0.00006 0.00006 2.11113 A20 2.05900 0.00002 0.00000 -0.00025 -0.00025 2.05875 A21 2.10157 -0.00001 0.00000 0.00021 0.00021 2.10179 A22 2.08883 0.00003 0.00000 0.00053 0.00052 2.08935 A23 2.10342 -0.00002 0.00000 -0.00032 -0.00032 2.10310 A24 2.08366 -0.00001 0.00000 -0.00009 -0.00009 2.08357 A25 2.09427 0.00006 0.00000 0.00175 0.00175 2.09602 A26 2.15195 0.00000 0.00000 -0.00002 -0.00002 2.15193 A27 2.15885 -0.00001 0.00000 0.00000 0.00000 2.15885 A28 1.97235 0.00000 0.00000 0.00002 0.00002 1.97237 A29 2.15406 0.00000 0.00000 -0.00005 -0.00005 2.15401 A30 2.15557 0.00000 0.00000 0.00004 0.00004 2.15561 A31 1.97355 0.00001 0.00000 0.00000 0.00000 1.97356 A32 1.67025 -0.00006 0.00000 -0.00169 -0.00169 1.66857 A33 1.80205 0.00000 0.00000 -0.00065 -0.00065 1.80140 A34 2.28233 0.00000 0.00000 -0.00117 -0.00117 2.28116 D1 -0.50618 -0.00002 0.00000 -0.00484 -0.00484 -0.51102 D2 2.92676 0.00003 0.00000 0.00044 0.00044 2.92720 D3 1.21623 0.00000 0.00000 -0.00320 -0.00321 1.21302 D4 2.62622 -0.00005 0.00000 -0.00754 -0.00754 2.61869 D5 -0.22402 0.00000 0.00000 -0.00226 -0.00226 -0.22628 D6 -1.93455 -0.00003 0.00000 -0.00590 -0.00590 -1.94045 D7 0.00693 0.00000 0.00000 0.00545 0.00545 0.01239 D8 3.13225 -0.00001 0.00000 0.00592 0.00592 3.13817 D9 -3.12512 0.00003 0.00000 0.00826 0.00826 -3.11686 D10 0.00020 0.00002 0.00000 0.00872 0.00872 0.00892 D11 -3.12449 0.00002 0.00000 0.00212 0.00212 -3.12237 D12 0.01904 0.00002 0.00000 0.00231 0.00231 0.02135 D13 0.00706 -0.00001 0.00000 -0.00083 -0.00083 0.00623 D14 -3.13260 -0.00001 0.00000 -0.00064 -0.00064 -3.13324 D15 -2.77493 0.00002 0.00000 0.00287 0.00287 -2.77206 D16 0.52871 0.00003 0.00000 0.00266 0.00266 0.53137 D17 0.06421 -0.00003 0.00000 -0.00264 -0.00264 0.06157 D18 -2.91534 -0.00003 0.00000 -0.00286 -0.00286 -2.91820 D19 1.81014 0.00005 0.00000 0.00130 0.00131 1.81145 D20 -1.16940 0.00005 0.00000 0.00109 0.00109 -1.16831 D21 -0.98006 -0.00001 0.00000 0.00093 0.00093 -0.97913 D22 1.11872 -0.00003 0.00000 0.00016 0.00016 1.11887 D23 -3.03579 0.00000 0.00000 0.00074 0.00074 -3.03505 D24 0.48043 -0.00001 0.00000 -0.00441 -0.00441 0.47602 D25 -2.64524 0.00000 0.00000 -0.00486 -0.00485 -2.65010 D26 -3.03688 -0.00002 0.00000 -0.00357 -0.00357 -3.04045 D27 0.12063 -0.00001 0.00000 -0.00401 -0.00401 0.11662 D28 -1.20439 -0.00003 0.00000 -0.00350 -0.00350 -1.20790 D29 1.95312 -0.00001 0.00000 -0.00395 -0.00395 1.94917 D30 -0.49297 0.00001 0.00000 0.00217 0.00217 -0.49080 D31 2.77876 0.00000 0.00000 0.00113 0.00113 2.77989 D32 3.04039 0.00002 0.00000 0.00119 0.00119 3.04158 D33 0.02894 0.00001 0.00000 0.00015 0.00015 0.02908 D34 1.11764 0.00000 0.00000 0.00008 0.00008 1.11773 D35 -1.89381 -0.00002 0.00000 -0.00096 -0.00096 -1.89477 D36 1.18993 0.00001 0.00000 0.00087 0.00087 1.19080 D37 -1.15302 0.00003 0.00000 0.00310 0.00310 -1.14992 D38 -0.89890 0.00005 0.00000 0.00071 0.00071 -0.89819 D39 3.04133 0.00007 0.00000 0.00294 0.00294 3.04427 D40 -3.05483 0.00002 0.00000 0.00067 0.00067 -3.05416 D41 0.88540 0.00004 0.00000 0.00290 0.00290 0.88830 D42 3.13845 0.00001 0.00000 0.00010 0.00010 3.13855 D43 0.00682 0.00001 0.00000 0.00042 0.00042 0.00724 D44 -0.02038 -0.00001 0.00000 0.00059 0.00059 -0.01980 D45 3.13117 -0.00001 0.00000 0.00091 0.00091 3.13208 D46 -0.02127 -0.00002 0.00000 -0.00143 -0.00143 -0.02270 D47 2.99166 -0.00001 0.00000 -0.00042 -0.00042 2.99125 D48 -3.00174 -0.00001 0.00000 -0.00163 -0.00163 -3.00337 D49 0.01120 0.00000 0.00000 -0.00062 -0.00062 0.01058 D50 -0.12226 0.00001 0.00000 -0.00048 -0.00048 -0.12274 D51 1.84935 -0.00005 0.00000 -0.00359 -0.00359 1.84576 Item Value Threshold Converged? Maximum Force 0.000192 0.000450 YES RMS Force 0.000037 0.000300 YES Maximum Displacement 0.012848 0.001800 NO RMS Displacement 0.003899 0.001200 NO Predicted change in Energy=-1.663500D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.418807 0.236937 -0.342263 2 6 0 1.154078 -1.211217 -0.556500 3 6 0 -0.334244 -0.023189 1.428521 4 6 0 0.605879 0.877172 0.725565 5 6 0 0.722133 -1.995986 0.510211 6 1 0 0.843424 -3.073509 0.495075 7 6 0 -0.051688 -1.378642 1.514204 8 1 0 -0.520108 -1.994089 2.282871 9 1 0 -1.007274 0.447304 2.145981 10 1 0 1.572282 -1.667340 -1.455945 11 8 0 -0.590268 -0.902731 -1.293077 12 6 0 0.713673 2.172286 1.057810 13 1 0 0.120878 2.637179 1.831726 14 1 0 1.392559 2.859681 0.576002 15 6 0 2.342420 0.878800 -1.070635 16 1 0 2.582339 1.925293 -0.939988 17 1 0 2.922565 0.405303 -1.849721 18 16 0 -1.594059 -0.150819 -0.522995 19 8 0 -2.083775 1.179254 -0.682462 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487659 0.000000 3 C 2.505300 2.750786 0.000000 4 C 1.486947 2.511093 1.479401 0.000000 5 C 2.489581 1.392951 2.418916 2.883563 0.000000 6 H 3.462839 2.161122 3.400394 3.964522 1.084433 7 C 2.866866 2.402024 1.387239 2.478516 1.409935 8 H 3.953251 3.387892 2.156132 3.455024 2.164599 9 H 3.481592 3.837387 1.090451 2.191946 3.411197 10 H 2.211359 1.091761 3.828605 3.488189 2.167148 11 O 2.497853 1.918450 2.871626 2.945121 2.483838 12 C 2.490581 3.774659 2.460827 1.341390 4.204097 13 H 3.488841 4.645566 2.728968 2.134582 4.855320 14 H 2.778972 4.232215 3.466926 2.138124 4.902173 15 C 1.339991 2.458590 3.771458 2.498382 3.659071 16 H 2.135797 3.467663 4.232361 2.789090 4.576011 17 H 2.135900 2.722702 4.640828 3.495969 4.022111 18 S 3.043087 2.945815 2.326336 2.730457 3.136384 19 O 3.643045 4.026651 2.993823 3.050907 4.402015 6 7 8 9 10 6 H 0.000000 7 C 2.170812 0.000000 8 H 2.494109 1.090432 0.000000 9 H 4.306588 2.155543 2.493286 0.000000 10 H 2.512971 3.397412 4.296929 4.909144 0.000000 11 O 3.156776 2.897824 3.739437 3.718011 2.299516 12 C 5.277488 3.661033 4.514607 2.668584 4.668929 13 H 5.909371 4.032049 4.697131 2.483351 5.607516 14 H 5.959097 4.574872 5.489151 3.747478 4.965382 15 C 4.507681 4.184399 5.262467 4.664039 2.687825 16 H 5.483726 4.886424 5.947567 4.959131 3.767417 17 H 4.682204 4.831629 5.889601 5.604555 2.504830 18 S 3.939531 2.834897 3.524755 2.797410 3.632622 19 O 5.295383 3.936693 4.616098 3.113629 4.697672 11 12 13 14 15 11 O 0.000000 12 C 4.084441 0.000000 13 H 4.775048 1.080036 0.000000 14 H 4.645514 1.079600 1.800978 0.000000 15 C 3.438603 2.975937 4.055964 2.745457 0.000000 16 H 4.264718 2.746655 3.774649 2.141701 1.081562 17 H 3.789565 4.056497 5.136514 3.774788 1.080622 18 S 1.471731 3.636123 4.032202 4.380730 4.105592 19 O 2.634023 3.440985 3.647901 4.061092 4.453330 16 17 18 19 16 H 0.000000 17 H 1.803812 0.000000 18 S 4.682566 4.740186 0.000000 19 O 4.732390 5.198552 1.426305 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.420083 -0.002451 -0.389513 2 6 0 0.906190 -1.390874 -0.535541 3 6 0 -0.270650 0.096838 1.456589 4 6 0 0.775095 0.801067 0.682570 5 6 0 0.396600 -2.055614 0.577450 6 1 0 0.334097 -3.137998 0.600555 7 6 0 -0.216588 -1.283368 1.585197 8 1 0 -0.746961 -1.784893 2.395270 9 1 0 -0.822124 0.697961 2.180198 10 1 0 1.200994 -1.940539 -1.431589 11 8 0 -0.792617 -0.815029 -1.215916 12 6 0 1.113991 2.069253 0.958577 13 1 0 0.643114 2.653087 1.735681 14 1 0 1.876567 2.615300 0.423931 15 6 0 2.404947 0.449144 -1.177980 16 1 0 2.823098 1.443429 -1.098463 17 1 0 2.861688 -0.141187 -1.959415 18 16 0 -1.620103 0.121142 -0.438200 19 8 0 -1.885736 1.509102 -0.631468 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2954838 1.1014599 0.9363706 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 349.5466805511 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Exercise 2\exo_extra_work\exo_extra_transitionstate_attempt1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 -0.000423 0.000367 -0.002636 Ang= -0.31 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.953574576465E-02 A.U. after 13 cycles NFock= 12 Conv=0.92D-08 -V/T= 1.0003 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000008148 -0.000013024 0.000007113 2 6 0.000073374 -0.000073807 0.000137242 3 6 0.000005133 -0.000035470 0.000023906 4 6 -0.000020387 0.000021715 -0.000003360 5 6 0.000056592 0.000054791 -0.000192484 6 1 -0.000000582 -0.000002313 -0.000005562 7 6 -0.000046370 0.000078773 0.000069724 8 1 -0.000000706 0.000000551 0.000002124 9 1 -0.000008547 -0.000002691 -0.000007289 10 1 -0.000099733 0.000025097 -0.000020113 11 8 -0.000152852 0.000050650 0.000095734 12 6 0.000003419 -0.000006602 0.000006243 13 1 0.000000167 0.000000653 0.000000548 14 1 0.000000316 -0.000001101 -0.000001647 15 6 0.000008611 0.000004530 0.000004426 16 1 -0.000001006 -0.000001920 0.000000179 17 1 -0.000000896 0.000000307 -0.000000209 18 16 0.000190970 -0.000090101 -0.000105528 19 8 0.000000643 -0.000010037 -0.000011047 ------------------------------------------------------------------- Cartesian Forces: Max 0.000192484 RMS 0.000057977 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000199346 RMS 0.000029640 Search for a saddle point. Step number 7 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.03127 0.00129 0.00627 0.00960 0.01317 Eigenvalues --- 0.01450 0.01635 0.01779 0.01868 0.01904 Eigenvalues --- 0.01967 0.02171 0.02439 0.02871 0.03655 Eigenvalues --- 0.04348 0.04412 0.04481 0.05705 0.06001 Eigenvalues --- 0.07128 0.07523 0.08533 0.08596 0.09743 Eigenvalues --- 0.10368 0.10685 0.10740 0.10826 0.12787 Eigenvalues --- 0.14565 0.15016 0.17158 0.25897 0.26080 Eigenvalues --- 0.26743 0.26835 0.26913 0.27666 0.27919 Eigenvalues --- 0.28017 0.33138 0.35196 0.37144 0.39363 Eigenvalues --- 0.44901 0.50992 0.55627 0.61646 0.75477 Eigenvalues --- 0.76408 Eigenvectors required to have negative eigenvalues: R6 R10 D16 D15 D1 1 -0.71551 -0.39149 0.17930 0.16451 -0.16173 D24 D30 D4 D31 D25 1 0.15521 -0.14967 -0.14897 -0.14344 0.13549 RFO step: Lambda0=3.181747278D-08 Lambda=-1.19049629D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00315762 RMS(Int)= 0.00000277 Iteration 2 RMS(Cart)= 0.00000459 RMS(Int)= 0.00000069 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000069 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81127 0.00000 0.00000 0.00018 0.00018 2.81145 R2 2.80992 0.00000 0.00000 0.00008 0.00007 2.81000 R3 2.53222 0.00000 0.00000 -0.00004 -0.00004 2.53218 R4 2.63230 -0.00014 0.00000 -0.00020 -0.00020 2.63210 R5 2.06313 -0.00003 0.00000 -0.00012 -0.00012 2.06301 R6 3.62535 -0.00001 0.00000 -0.00156 -0.00156 3.62378 R7 2.79566 -0.00001 0.00000 -0.00006 -0.00006 2.79560 R8 2.62150 -0.00006 0.00000 -0.00010 -0.00010 2.62140 R9 2.06065 0.00000 0.00000 -0.00003 -0.00003 2.06062 R10 4.39614 0.00000 0.00000 0.00170 0.00170 4.39784 R11 2.53486 -0.00001 0.00000 0.00003 0.00003 2.53489 R12 2.04928 0.00000 0.00000 0.00000 0.00000 2.04928 R13 2.66439 0.00008 0.00000 0.00033 0.00033 2.66472 R14 2.06062 0.00000 0.00000 -0.00003 -0.00003 2.06058 R15 2.78117 -0.00020 0.00000 -0.00061 -0.00061 2.78055 R16 2.04097 0.00000 0.00000 0.00001 0.00001 2.04098 R17 2.04015 0.00000 0.00000 0.00001 0.00001 2.04016 R18 2.04386 0.00000 0.00000 -0.00001 -0.00001 2.04384 R19 2.04208 0.00000 0.00000 0.00000 0.00000 2.04208 R20 2.69533 -0.00001 0.00000 -0.00016 -0.00016 2.69517 A1 2.01005 0.00000 0.00000 -0.00005 -0.00005 2.01000 A2 2.10675 0.00000 0.00000 -0.00003 -0.00003 2.10672 A3 2.16631 0.00000 0.00000 0.00007 0.00007 2.16638 A4 2.08670 0.00001 0.00000 -0.00054 -0.00054 2.08617 A5 2.04561 0.00001 0.00000 0.00031 0.00031 2.04591 A6 1.63140 0.00002 0.00000 0.00242 0.00242 1.63381 A7 2.11099 0.00000 0.00000 0.00049 0.00049 2.11148 A8 1.67364 -0.00001 0.00000 -0.00027 -0.00027 1.67337 A9 1.67012 -0.00004 0.00000 -0.00296 -0.00296 1.66716 A10 2.08813 0.00001 0.00000 0.00033 0.00033 2.08846 A11 2.02891 -0.00001 0.00000 0.00008 0.00008 2.02899 A12 1.54972 0.00000 0.00000 -0.00136 -0.00136 1.54836 A13 2.10210 0.00000 0.00000 -0.00002 -0.00002 2.10208 A14 1.67952 -0.00004 0.00000 -0.00033 -0.00032 1.67920 A15 1.81457 0.00003 0.00000 0.00066 0.00066 1.81523 A16 2.01153 -0.00001 0.00000 0.00000 -0.00001 2.01153 A17 2.15275 0.00000 0.00000 -0.00006 -0.00006 2.15269 A18 2.11879 0.00000 0.00000 0.00007 0.00007 2.11886 A19 2.11113 -0.00001 0.00000 0.00009 0.00009 2.11122 A20 2.05875 0.00001 0.00000 -0.00004 -0.00004 2.05871 A21 2.10179 0.00000 0.00000 -0.00006 -0.00006 2.10173 A22 2.08935 -0.00002 0.00000 0.00000 0.00000 2.08935 A23 2.10310 0.00001 0.00000 0.00005 0.00005 2.10314 A24 2.08357 0.00001 0.00000 -0.00010 -0.00010 2.08348 A25 2.09602 0.00000 0.00000 -0.00089 -0.00089 2.09513 A26 2.15193 0.00000 0.00000 0.00002 0.00002 2.15195 A27 2.15885 0.00000 0.00000 -0.00002 -0.00002 2.15882 A28 1.97237 0.00000 0.00000 0.00000 0.00000 1.97237 A29 2.15401 0.00000 0.00000 0.00001 0.00001 2.15403 A30 2.15561 0.00000 0.00000 0.00000 0.00000 2.15561 A31 1.97356 0.00000 0.00000 -0.00001 -0.00001 1.97355 A32 1.66857 0.00004 0.00000 0.00075 0.00075 1.66932 A33 1.80140 0.00000 0.00000 0.00097 0.00096 1.80237 A34 2.28116 -0.00001 0.00000 0.00071 0.00071 2.28187 D1 -0.51102 -0.00001 0.00000 -0.00371 -0.00371 -0.51473 D2 2.92720 -0.00004 0.00000 -0.00473 -0.00473 2.92247 D3 1.21302 -0.00001 0.00000 -0.00270 -0.00270 1.21033 D4 2.61869 0.00000 0.00000 -0.00463 -0.00463 2.61406 D5 -0.22628 -0.00003 0.00000 -0.00565 -0.00565 -0.23193 D6 -1.94045 0.00000 0.00000 -0.00362 -0.00362 -1.94407 D7 0.01239 0.00000 0.00000 0.00476 0.00476 0.01714 D8 3.13817 0.00001 0.00000 0.00508 0.00508 -3.13994 D9 -3.11686 -0.00001 0.00000 0.00571 0.00571 -3.11115 D10 0.00892 0.00000 0.00000 0.00603 0.00603 0.01495 D11 -3.12237 -0.00001 0.00000 0.00087 0.00087 -3.12150 D12 0.02135 0.00000 0.00000 0.00075 0.00075 0.02210 D13 0.00623 0.00001 0.00000 -0.00014 -0.00014 0.00609 D14 -3.13324 0.00001 0.00000 -0.00026 -0.00026 -3.13350 D15 -2.77206 -0.00001 0.00000 0.00053 0.00053 -2.77153 D16 0.53137 0.00000 0.00000 0.00060 0.00059 0.53196 D17 0.06157 0.00003 0.00000 0.00155 0.00155 0.06311 D18 -2.91820 0.00004 0.00000 0.00161 0.00161 -2.91658 D19 1.81145 -0.00002 0.00000 -0.00203 -0.00203 1.80942 D20 -1.16831 -0.00001 0.00000 -0.00196 -0.00196 -1.17027 D21 -0.97913 0.00002 0.00000 0.00202 0.00202 -0.97710 D22 1.11887 0.00003 0.00000 0.00182 0.00182 1.12069 D23 -3.03505 0.00001 0.00000 0.00172 0.00173 -3.03333 D24 0.47602 0.00000 0.00000 -0.00318 -0.00318 0.47284 D25 -2.65010 -0.00001 0.00000 -0.00349 -0.00349 -2.65359 D26 -3.04045 0.00001 0.00000 -0.00211 -0.00211 -3.04256 D27 0.11662 0.00001 0.00000 -0.00242 -0.00242 0.11420 D28 -1.20790 0.00004 0.00000 -0.00205 -0.00205 -1.20994 D29 1.94917 0.00003 0.00000 -0.00236 -0.00236 1.94682 D30 -0.49080 -0.00001 0.00000 0.00004 0.00004 -0.49076 D31 2.77989 0.00001 0.00000 0.00050 0.00050 2.78039 D32 3.04158 -0.00002 0.00000 -0.00110 -0.00110 3.04048 D33 0.02908 0.00000 0.00000 -0.00065 -0.00065 0.02843 D34 1.11773 -0.00003 0.00000 -0.00167 -0.00167 1.11605 D35 -1.89477 -0.00001 0.00000 -0.00122 -0.00122 -1.89599 D36 1.19080 0.00001 0.00000 0.00141 0.00141 1.19221 D37 -1.14992 0.00001 0.00000 -0.00003 -0.00003 -1.14996 D38 -0.89819 0.00001 0.00000 0.00124 0.00125 -0.89694 D39 3.04427 0.00000 0.00000 -0.00020 -0.00020 3.04408 D40 -3.05416 0.00001 0.00000 0.00119 0.00119 -3.05296 D41 0.88830 0.00000 0.00000 -0.00025 -0.00025 0.88806 D42 3.13855 0.00000 0.00000 0.00012 0.00012 3.13867 D43 0.00724 0.00000 0.00000 0.00018 0.00018 0.00742 D44 -0.01980 0.00000 0.00000 0.00046 0.00046 -0.01934 D45 3.13208 0.00000 0.00000 0.00052 0.00052 3.13260 D46 -0.02270 0.00001 0.00000 0.00115 0.00115 -0.02156 D47 2.99125 -0.00001 0.00000 0.00071 0.00071 2.99195 D48 -3.00337 0.00001 0.00000 0.00120 0.00120 -3.00217 D49 0.01058 0.00000 0.00000 0.00076 0.00076 0.01134 D50 -0.12274 -0.00001 0.00000 -0.00152 -0.00152 -0.12427 D51 1.84576 0.00002 0.00000 0.00089 0.00089 1.84665 Item Value Threshold Converged? Maximum Force 0.000199 0.000450 YES RMS Force 0.000030 0.000300 YES Maximum Displacement 0.010364 0.001800 NO RMS Displacement 0.003157 0.001200 NO Predicted change in Energy=-5.793292D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.419167 0.236997 -0.342025 2 6 0 1.152306 -1.210587 -0.558124 3 6 0 -0.332593 -0.023381 1.429998 4 6 0 0.605595 0.877506 0.725203 5 6 0 0.721684 -1.995962 0.508540 6 1 0 0.841957 -3.073580 0.492215 7 6 0 -0.049891 -1.378815 1.514623 8 1 0 -0.516844 -1.994592 2.283894 9 1 0 -1.004750 0.446685 2.148530 10 1 0 1.567161 -1.665749 -1.459530 11 8 0 -0.592232 -0.903440 -1.292647 12 6 0 0.711076 2.173435 1.055061 13 1 0 0.117939 2.638556 1.828583 14 1 0 1.388221 2.861305 0.571473 15 6 0 2.345737 0.877725 -1.067602 16 1 0 2.587824 1.923465 -0.935008 17 1 0 2.926447 0.403944 -1.846093 18 16 0 -1.594093 -0.150657 -0.521526 19 8 0 -2.085088 1.178830 -0.681187 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487754 0.000000 3 C 2.505300 2.750820 0.000000 4 C 1.486986 2.511166 1.479369 0.000000 5 C 2.489187 1.392847 2.419020 2.883962 0.000000 6 H 3.462520 2.161081 3.400399 3.965001 1.084432 7 C 2.866378 2.402054 1.387185 2.478676 1.410107 8 H 3.952668 3.387890 2.156098 3.455190 2.164679 9 H 3.481697 3.837372 1.090434 2.191958 3.411256 10 H 2.211597 1.091700 3.828290 3.487953 2.167295 11 O 2.500001 1.917622 2.873101 2.945891 2.482791 12 C 2.490589 3.774739 2.460859 1.341404 4.205076 13 H 3.488871 4.645663 2.729059 2.134608 4.856519 14 H 2.778925 4.232251 3.466941 2.138128 4.903190 15 C 1.339972 2.458636 3.771399 2.498448 3.657847 16 H 2.135781 3.467713 4.232293 2.789187 4.574737 17 H 2.135880 2.722710 4.640768 3.496024 4.020550 18 S 3.043392 2.944062 2.327235 2.729483 3.135125 19 O 3.644432 4.025566 2.995605 3.050984 4.401445 6 7 8 9 10 6 H 0.000000 7 C 2.170931 0.000000 8 H 2.494127 1.090414 0.000000 9 H 4.306504 2.155469 2.493233 0.000000 10 H 2.513407 3.397466 4.297027 4.908686 0.000000 11 O 3.154700 2.898427 3.740046 3.719504 2.296070 12 C 5.278740 3.661796 4.515558 2.668595 4.668552 13 H 5.910887 4.033114 4.698544 2.483364 5.607046 14 H 5.960498 4.575622 5.490117 3.747507 4.964998 15 C 4.506350 4.183168 5.260903 4.664233 2.688689 16 H 5.482288 4.885007 5.945710 4.959403 3.768200 17 H 4.680380 4.830242 5.887786 5.604744 2.506136 18 S 3.937700 2.835284 3.525754 2.798811 3.628895 19 O 5.294096 3.937659 4.617543 3.116162 4.694291 11 12 13 14 15 11 O 0.000000 12 C 4.083810 0.000000 13 H 4.774113 1.080039 0.000000 14 H 4.644398 1.079605 1.800988 0.000000 15 C 3.443087 2.976017 4.056044 2.745540 0.000000 16 H 4.269901 2.746824 3.774801 2.141979 1.081554 17 H 3.794292 4.056558 5.136580 3.774836 1.080621 18 S 1.471406 3.633295 4.029116 4.377300 4.108287 19 O 2.634075 3.438361 3.644595 4.057555 4.457823 16 17 18 19 16 H 0.000000 17 H 1.803798 0.000000 18 S 4.686297 4.743136 0.000000 19 O 4.738672 5.203166 1.426220 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.420729 -0.001427 -0.389138 2 6 0 0.906115 -1.389596 -0.536017 3 6 0 -0.269431 0.097322 1.457518 4 6 0 0.774005 0.802702 0.681494 5 6 0 0.397984 -2.054742 0.577269 6 1 0 0.335430 -3.137128 0.600082 7 6 0 -0.214001 -1.282770 1.586196 8 1 0 -0.742751 -1.784696 2.397058 9 1 0 -0.820879 0.697973 2.181513 10 1 0 1.198515 -1.938259 -1.433391 11 8 0 -0.793332 -0.817133 -1.215310 12 6 0 1.109357 2.072544 0.954263 13 1 0 0.637351 2.656828 1.730347 14 1 0 1.869878 2.619585 0.417699 15 6 0 2.408273 0.448941 -1.174918 16 1 0 2.827549 1.442645 -1.094173 17 1 0 2.866370 -0.141941 -1.955139 18 16 0 -1.619874 0.119448 -0.437697 19 8 0 -1.888126 1.506631 -0.632296 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2959399 1.1014273 0.9359527 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 349.5413804153 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Exercise 2\exo_extra_work\exo_extra_transitionstate_attempt1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000389 0.000032 -0.000492 Ang= 0.07 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.953584954186E-02 A.U. after 13 cycles NFock= 12 Conv=0.46D-08 -V/T= 1.0003 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000053358 -0.000036732 -0.000012083 2 6 0.000055556 -0.000049116 0.000023996 3 6 0.000039846 -0.000036816 -0.000014990 4 6 -0.000003666 0.000001015 -0.000004358 5 6 0.000027796 0.000029396 0.000006474 6 1 -0.000000599 0.000002443 0.000001033 7 6 -0.000004941 0.000037724 -0.000029293 8 1 -0.000002071 -0.000000094 0.000000968 9 1 -0.000007971 -0.000000622 -0.000015157 10 1 0.000041956 -0.000002318 0.000009925 11 8 -0.000009204 0.000092899 0.000049197 12 6 0.000016802 -0.000010983 0.000005647 13 1 -0.000000648 -0.000000506 -0.000000772 14 1 -0.000000631 -0.000000897 0.000000940 15 6 -0.000015438 -0.000003678 -0.000003841 16 1 0.000000614 0.000000479 0.000002806 17 1 -0.000000331 -0.000001206 -0.000001130 18 16 -0.000109949 -0.000030883 -0.000025756 19 8 0.000026238 0.000009894 0.000006393 ------------------------------------------------------------------- Cartesian Forces: Max 0.000109949 RMS 0.000028457 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000056838 RMS 0.000018368 Search for a saddle point. Step number 8 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03243 0.00052 0.00647 0.00964 0.01252 Eigenvalues --- 0.01477 0.01655 0.01782 0.01885 0.01933 Eigenvalues --- 0.01986 0.02199 0.02472 0.02939 0.03667 Eigenvalues --- 0.04410 0.04418 0.04502 0.05734 0.06032 Eigenvalues --- 0.07132 0.07525 0.08533 0.08596 0.09741 Eigenvalues --- 0.10366 0.10686 0.10740 0.10826 0.12787 Eigenvalues --- 0.14564 0.15018 0.17155 0.25899 0.26079 Eigenvalues --- 0.26743 0.26835 0.26913 0.27666 0.27919 Eigenvalues --- 0.28017 0.33129 0.35193 0.37050 0.39339 Eigenvalues --- 0.44894 0.50988 0.55621 0.61562 0.75477 Eigenvalues --- 0.76409 Eigenvectors required to have negative eigenvalues: R6 R10 D16 D24 D15 1 -0.71512 -0.39890 0.17637 0.16483 0.16351 D30 D1 D25 D31 D4 1 -0.14752 -0.14736 0.14520 -0.14498 -0.12867 RFO step: Lambda0=7.380896141D-08 Lambda=-1.06761659D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00505210 RMS(Int)= 0.00000615 Iteration 2 RMS(Cart)= 0.00001087 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 2.81145 -0.00005 0.00000 -0.00012 -0.00012 2.81133 R2 2.81000 -0.00002 0.00000 0.00003 0.00003 2.81003 R3 2.53218 -0.00001 0.00000 0.00004 0.00004 2.53222 R4 2.63210 -0.00004 0.00000 -0.00003 -0.00003 2.63207 R5 2.06301 0.00001 0.00000 0.00001 0.00001 2.06302 R6 3.62378 0.00005 0.00000 0.00184 0.00184 3.62562 R7 2.79560 -0.00002 0.00000 0.00015 0.00015 2.79575 R8 2.62140 -0.00003 0.00000 0.00013 0.00013 2.62153 R9 2.06062 -0.00001 0.00000 0.00002 0.00002 2.06064 R10 4.39784 0.00001 0.00000 -0.00306 -0.00306 4.39478 R11 2.53489 -0.00001 0.00000 -0.00006 -0.00006 2.53483 R12 2.04928 0.00000 0.00000 0.00004 0.00004 2.04932 R13 2.66472 -0.00001 0.00000 -0.00011 -0.00011 2.66461 R14 2.06058 0.00000 0.00000 -0.00001 -0.00001 2.06057 R15 2.78055 0.00000 0.00000 0.00009 0.00009 2.78064 R16 2.04098 0.00000 0.00000 -0.00001 -0.00001 2.04097 R17 2.04016 0.00000 0.00000 0.00000 0.00000 2.04016 R18 2.04384 0.00000 0.00000 0.00001 0.00001 2.04385 R19 2.04208 0.00000 0.00000 0.00001 0.00001 2.04209 R20 2.69517 0.00000 0.00000 0.00013 0.00013 2.69529 A1 2.01000 0.00002 0.00000 0.00008 0.00007 2.01007 A2 2.10672 -0.00001 0.00000 0.00010 0.00010 2.10682 A3 2.16638 -0.00001 0.00000 -0.00016 -0.00016 2.16623 A4 2.08617 0.00000 0.00000 0.00077 0.00076 2.08693 A5 2.04591 -0.00001 0.00000 -0.00013 -0.00012 2.04579 A6 1.63381 -0.00005 0.00000 -0.00204 -0.00205 1.63177 A7 2.11148 0.00001 0.00000 -0.00031 -0.00031 2.11117 A8 1.67337 0.00001 0.00000 -0.00024 -0.00024 1.67312 A9 1.66716 0.00004 0.00000 0.00115 0.00115 1.66831 A10 2.08846 -0.00001 0.00000 -0.00067 -0.00068 2.08778 A11 2.02899 0.00001 0.00000 -0.00002 -0.00002 2.02897 A12 1.54836 0.00001 0.00000 0.00177 0.00177 1.55013 A13 2.10208 0.00000 0.00000 0.00015 0.00015 2.10223 A14 1.67920 0.00003 0.00000 0.00033 0.00033 1.67952 A15 1.81523 -0.00003 0.00000 -0.00067 -0.00067 1.81456 A16 2.01153 -0.00001 0.00000 -0.00002 -0.00003 2.01150 A17 2.15269 0.00000 0.00000 0.00011 0.00011 2.15280 A18 2.11886 0.00001 0.00000 -0.00010 -0.00010 2.11877 A19 2.11122 0.00001 0.00000 -0.00012 -0.00012 2.11110 A20 2.05871 -0.00001 0.00000 0.00019 0.00019 2.05890 A21 2.10173 0.00000 0.00000 -0.00007 -0.00007 2.10166 A22 2.08935 0.00002 0.00000 -0.00016 -0.00016 2.08919 A23 2.10314 -0.00001 0.00000 0.00007 0.00007 2.10321 A24 2.08348 -0.00001 0.00000 0.00008 0.00009 2.08356 A25 2.09513 0.00006 0.00000 -0.00044 -0.00044 2.09469 A26 2.15195 0.00000 0.00000 0.00000 0.00000 2.15194 A27 2.15882 0.00000 0.00000 -0.00001 -0.00001 2.15882 A28 1.97237 0.00000 0.00000 0.00001 0.00001 1.97238 A29 2.15403 0.00000 0.00000 0.00000 0.00000 2.15403 A30 2.15561 0.00000 0.00000 -0.00002 -0.00002 2.15558 A31 1.97355 0.00000 0.00000 0.00003 0.00003 1.97357 A32 1.66932 -0.00006 0.00000 0.00044 0.00044 1.66976 A33 1.80237 -0.00001 0.00000 -0.00028 -0.00028 1.80209 A34 2.28187 0.00000 0.00000 -0.00036 -0.00036 2.28151 D1 -0.51473 0.00001 0.00000 0.00566 0.00566 -0.50907 D2 2.92247 0.00001 0.00000 0.00451 0.00451 2.92698 D3 1.21033 -0.00001 0.00000 0.00431 0.00431 1.21463 D4 2.61406 0.00001 0.00000 0.00734 0.00734 2.62140 D5 -0.23193 0.00001 0.00000 0.00619 0.00619 -0.22574 D6 -1.94407 -0.00001 0.00000 0.00598 0.00598 -1.93809 D7 0.01714 -0.00002 0.00000 -0.00745 -0.00745 0.00969 D8 -3.13994 -0.00002 0.00000 -0.00829 -0.00829 3.13495 D9 -3.11115 -0.00001 0.00000 -0.00920 -0.00920 -3.12035 D10 0.01495 -0.00002 0.00000 -0.01004 -0.01004 0.00491 D11 -3.12150 0.00001 0.00000 -0.00157 -0.00157 -3.12307 D12 0.02210 0.00000 0.00000 -0.00145 -0.00145 0.02064 D13 0.00609 0.00000 0.00000 0.00027 0.00027 0.00636 D14 -3.13350 0.00000 0.00000 0.00038 0.00038 -3.13311 D15 -2.77153 -0.00001 0.00000 -0.00121 -0.00121 -2.77275 D16 0.53196 -0.00001 0.00000 -0.00120 -0.00120 0.53076 D17 0.06311 -0.00001 0.00000 0.00003 0.00003 0.06314 D18 -2.91658 -0.00001 0.00000 0.00004 0.00004 -2.91654 D19 1.80942 0.00004 0.00000 0.00117 0.00117 1.81059 D20 -1.17027 0.00004 0.00000 0.00119 0.00119 -1.16909 D21 -0.97710 -0.00002 0.00000 -0.00032 -0.00032 -0.97742 D22 1.12069 -0.00003 0.00000 0.00010 0.00011 1.12080 D23 -3.03333 -0.00001 0.00000 -0.00004 -0.00004 -3.03337 D24 0.47284 0.00001 0.00000 0.00554 0.00554 0.47838 D25 -2.65359 0.00001 0.00000 0.00636 0.00636 -2.64722 D26 -3.04256 0.00000 0.00000 0.00405 0.00405 -3.03851 D27 0.11420 0.00001 0.00000 0.00487 0.00487 0.11907 D28 -1.20994 -0.00003 0.00000 0.00419 0.00419 -1.20575 D29 1.94682 -0.00002 0.00000 0.00501 0.00501 1.95182 D30 -0.49076 0.00000 0.00000 -0.00109 -0.00108 -0.49184 D31 2.78039 0.00000 0.00000 -0.00102 -0.00102 2.77936 D32 3.04048 0.00001 0.00000 0.00052 0.00052 3.04100 D33 0.02843 0.00000 0.00000 0.00059 0.00059 0.02902 D34 1.11605 0.00002 0.00000 0.00106 0.00106 1.11711 D35 -1.89599 0.00002 0.00000 0.00112 0.00112 -1.89487 D36 1.19221 -0.00002 0.00000 -0.00028 -0.00028 1.19193 D37 -1.14996 0.00001 0.00000 0.00003 0.00002 -1.14993 D38 -0.89694 -0.00001 0.00000 0.00019 0.00019 -0.89676 D39 3.04408 0.00002 0.00000 0.00049 0.00049 3.04457 D40 -3.05296 -0.00001 0.00000 0.00010 0.00010 -3.05286 D41 0.88806 0.00001 0.00000 0.00041 0.00041 0.88847 D42 3.13867 0.00000 0.00000 0.00006 0.00006 3.13873 D43 0.00742 0.00000 0.00000 -0.00010 -0.00010 0.00732 D44 -0.01934 0.00000 0.00000 -0.00083 -0.00083 -0.02017 D45 3.13260 0.00000 0.00000 -0.00099 -0.00099 3.13161 D46 -0.02156 0.00000 0.00000 -0.00096 -0.00096 -0.02252 D47 2.99195 0.00000 0.00000 -0.00102 -0.00102 2.99093 D48 -3.00217 0.00000 0.00000 -0.00094 -0.00094 -3.00311 D49 0.01134 0.00001 0.00000 -0.00100 -0.00100 0.01034 D50 -0.12427 0.00002 0.00000 -0.00042 -0.00042 -0.12469 D51 1.84665 -0.00004 0.00000 -0.00054 -0.00054 1.84610 Item Value Threshold Converged? Maximum Force 0.000057 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.016678 0.001800 NO RMS Displacement 0.005052 0.001200 NO Predicted change in Energy=-4.969133D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.418560 0.237182 -0.342179 2 6 0 1.154821 -1.211319 -0.555509 3 6 0 -0.335202 -0.022792 1.428003 4 6 0 0.606094 0.877284 0.726158 5 6 0 0.722309 -1.995652 0.511137 6 1 0 0.843703 -3.073191 0.496450 7 6 0 -0.052341 -1.378142 1.514549 8 1 0 -0.521346 -1.993500 2.282898 9 1 0 -1.009175 0.447908 2.144429 10 1 0 1.572272 -1.667611 -1.455147 11 8 0 -0.589469 -0.905094 -1.293539 12 6 0 0.715628 2.171781 1.060163 13 1 0 0.123284 2.636492 1.834532 14 1 0 1.395693 2.858819 0.579500 15 6 0 2.340327 0.879759 -1.072266 16 1 0 2.578998 1.926674 -0.942736 17 1 0 2.920076 0.406437 -1.851762 18 16 0 -1.592283 -0.151511 -0.524349 19 8 0 -2.082328 1.178164 -0.685952 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487690 0.000000 3 C 2.505357 2.750833 0.000000 4 C 1.487002 2.511181 1.479446 0.000000 5 C 2.489672 1.392832 2.418915 2.883314 0.000000 6 H 3.462995 2.161014 3.400374 3.964275 1.084455 7 C 2.867100 2.402126 1.387254 2.478314 1.410049 8 H 3.953506 3.387904 2.156197 3.454845 2.164675 9 H 3.481598 3.837392 1.090442 2.192019 3.411256 10 H 2.211461 1.091703 3.828372 3.488277 2.167100 11 O 2.498412 1.918596 2.872263 2.947103 2.483331 12 C 2.490653 3.774738 2.460833 1.341372 4.203448 13 H 3.488911 4.645644 2.728967 2.134575 4.854582 14 H 2.779028 4.232291 3.466934 2.138097 4.901430 15 C 1.339994 2.458671 3.771524 2.498379 3.659663 16 H 2.135805 3.467740 4.232420 2.789046 4.576645 17 H 2.135892 2.722780 4.640897 3.495981 4.022873 18 S 3.041290 2.944613 2.325618 2.730393 3.135350 19 O 3.641408 4.025641 2.993919 3.051589 4.401378 6 7 8 9 10 6 H 0.000000 7 C 2.170855 0.000000 8 H 2.494090 1.090409 0.000000 9 H 4.306637 2.155629 2.493516 0.000000 10 H 2.513006 3.397389 4.296791 4.908791 0.000000 11 O 3.155738 2.897868 3.739006 3.718385 2.297971 12 C 5.276732 3.660354 4.513839 2.668766 4.669213 13 H 5.908464 4.031192 4.696105 2.483626 5.607749 14 H 5.958216 4.574161 5.488315 3.747650 4.965837 15 C 4.508499 4.185043 5.263260 4.663988 2.688047 16 H 5.484629 4.887126 5.948496 4.959064 3.767618 17 H 4.683294 4.832394 5.890543 5.604487 2.505106 18 S 3.938562 2.834281 3.524268 2.796729 3.630337 19 O 5.294691 3.936719 4.616296 3.113838 4.695338 11 12 13 14 15 11 O 0.000000 12 C 4.087829 0.000000 13 H 4.778668 1.080034 0.000000 14 H 4.649321 1.079605 1.800988 0.000000 15 C 3.437785 2.975941 4.055967 2.745423 0.000000 16 H 4.263936 2.746603 3.774598 2.141567 1.081561 17 H 3.787959 4.056518 5.136531 3.774779 1.080627 18 S 1.471454 3.637969 4.034904 4.382758 4.102334 19 O 2.633962 3.444525 3.652983 4.064800 4.449513 16 17 18 19 16 H 0.000000 17 H 1.803824 0.000000 18 S 4.679047 4.736530 0.000000 19 O 4.728019 5.194105 1.426288 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.419021 -0.007911 -0.390812 2 6 0 0.899951 -1.394607 -0.535247 3 6 0 -0.269689 0.098978 1.456794 4 6 0 0.779266 0.798225 0.682517 5 6 0 0.388403 -2.056574 0.578351 6 1 0 0.321406 -3.138698 0.602038 7 6 0 -0.221033 -1.281365 1.586257 8 1 0 -0.753126 -1.780390 2.396715 9 1 0 -0.818623 0.702831 2.180048 10 1 0 1.190507 -1.945620 -1.431784 11 8 0 -0.797612 -0.813797 -1.214917 12 6 0 1.125628 2.064107 0.959748 13 1 0 0.658655 2.649752 1.737842 14 1 0 1.891030 2.606331 0.425240 15 6 0 2.403065 0.440381 -1.182188 16 1 0 2.824369 1.433463 -1.104325 17 1 0 2.855924 -0.151715 -1.964554 18 16 0 -1.618903 0.127401 -0.437227 19 8 0 -1.879308 1.516075 -0.632348 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2948581 1.1016553 0.9369253 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 349.5507325859 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Exercise 2\exo_extra_work\exo_extra_transitionstate_attempt1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.000213 -0.000463 0.002561 Ang= -0.30 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.953568787168E-02 A.U. after 13 cycles NFock= 12 Conv=0.45D-08 -V/T= 1.0003 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000044317 -0.000027027 -0.000002875 2 6 0.000020488 -0.000027344 0.000037219 3 6 0.000064372 -0.000040441 0.000026792 4 6 -0.000000487 -0.000001815 -0.000015383 5 6 0.000048730 0.000019756 -0.000030677 6 1 0.000000126 0.000000826 -0.000000636 7 6 -0.000013206 0.000045256 -0.000011850 8 1 0.000002429 0.000000616 0.000006386 9 1 -0.000004461 -0.000002610 0.000001367 10 1 0.000010993 0.000005430 -0.000003397 11 8 -0.000008505 0.000054180 0.000059177 12 6 -0.000002661 -0.000002472 -0.000007617 13 1 0.000000568 -0.000000381 0.000000090 14 1 -0.000001624 0.000000080 -0.000000183 15 6 0.000014205 -0.000010818 0.000017349 16 1 0.000001637 0.000000547 0.000002753 17 1 -0.000000467 -0.000000436 -0.000001298 18 16 -0.000116968 -0.000021398 -0.000078749 19 8 0.000029149 0.000008051 0.000001533 ------------------------------------------------------------------- Cartesian Forces: Max 0.000116968 RMS 0.000028646 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000062935 RMS 0.000015904 Search for a saddle point. Step number 9 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03218 0.00201 0.00584 0.00959 0.01124 Eigenvalues --- 0.01464 0.01662 0.01788 0.01872 0.01932 Eigenvalues --- 0.02013 0.02270 0.02501 0.02966 0.03684 Eigenvalues --- 0.04372 0.04415 0.04490 0.05771 0.06109 Eigenvalues --- 0.07182 0.07519 0.08533 0.08597 0.09743 Eigenvalues --- 0.10369 0.10687 0.10740 0.10826 0.12799 Eigenvalues --- 0.14579 0.15019 0.17156 0.25901 0.26078 Eigenvalues --- 0.26744 0.26835 0.26912 0.27666 0.27919 Eigenvalues --- 0.28016 0.33133 0.35193 0.36949 0.39323 Eigenvalues --- 0.44893 0.50985 0.55614 0.61461 0.75479 Eigenvalues --- 0.76409 Eigenvectors required to have negative eigenvalues: R6 R10 D16 D15 D1 1 -0.73433 -0.37822 0.18117 0.17085 -0.16177 D24 D31 D4 D30 D25 1 0.14854 -0.14299 -0.14046 -0.14041 0.12340 RFO step: Lambda0=6.722122362D-08 Lambda=-6.93687698D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00245181 RMS(Int)= 0.00000148 Iteration 2 RMS(Cart)= 0.00000253 RMS(Int)= 0.00000034 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000034 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81133 -0.00004 0.00000 -0.00003 -0.00003 2.81130 R2 2.81003 -0.00003 0.00000 -0.00008 -0.00008 2.80995 R3 2.53222 0.00000 0.00000 -0.00002 -0.00002 2.53220 R4 2.63207 -0.00005 0.00000 0.00007 0.00007 2.63214 R5 2.06302 0.00000 0.00000 0.00002 0.00002 2.06304 R6 3.62562 0.00003 0.00000 -0.00133 -0.00133 3.62429 R7 2.79575 -0.00001 0.00000 -0.00007 -0.00007 2.79568 R8 2.62153 -0.00003 0.00000 0.00000 0.00000 2.62153 R9 2.06064 0.00000 0.00000 0.00001 0.00001 2.06064 R10 4.39478 0.00006 0.00000 0.00078 0.00078 4.39556 R11 2.53483 0.00000 0.00000 0.00001 0.00001 2.53484 R12 2.04932 0.00000 0.00000 -0.00003 -0.00003 2.04929 R13 2.66461 0.00001 0.00000 -0.00008 -0.00008 2.66453 R14 2.06057 0.00000 0.00000 0.00003 0.00003 2.06061 R15 2.78064 -0.00002 0.00000 0.00021 0.00021 2.78085 R16 2.04097 0.00000 0.00000 0.00000 0.00000 2.04097 R17 2.04016 0.00000 0.00000 -0.00001 -0.00001 2.04015 R18 2.04385 0.00000 0.00000 0.00000 0.00000 2.04385 R19 2.04209 0.00000 0.00000 -0.00001 -0.00001 2.04208 R20 2.69529 0.00000 0.00000 0.00006 0.00006 2.69535 A1 2.01007 0.00001 0.00000 0.00001 0.00001 2.01008 A2 2.10682 -0.00001 0.00000 -0.00009 -0.00009 2.10674 A3 2.16623 0.00000 0.00000 0.00007 0.00007 2.16630 A4 2.08693 0.00000 0.00000 -0.00041 -0.00041 2.08652 A5 2.04579 -0.00001 0.00000 0.00000 0.00000 2.04579 A6 1.63177 -0.00002 0.00000 0.00044 0.00044 1.63221 A7 2.11117 0.00001 0.00000 0.00020 0.00020 2.11137 A8 1.67312 0.00001 0.00000 0.00023 0.00023 1.67335 A9 1.66831 0.00002 0.00000 0.00004 0.00004 1.66835 A10 2.08778 -0.00001 0.00000 0.00022 0.00022 2.08800 A11 2.02897 0.00000 0.00000 0.00000 0.00000 2.02897 A12 1.55013 0.00000 0.00000 -0.00052 -0.00052 1.54961 A13 2.10223 0.00000 0.00000 -0.00012 -0.00012 2.10211 A14 1.67952 0.00002 0.00000 0.00029 0.00029 1.67981 A15 1.81456 -0.00002 0.00000 -0.00003 -0.00003 1.81453 A16 2.01150 -0.00001 0.00000 -0.00006 -0.00007 2.01143 A17 2.15280 0.00000 0.00000 -0.00004 -0.00004 2.15277 A18 2.11877 0.00001 0.00000 0.00010 0.00011 2.11887 A19 2.11110 0.00000 0.00000 0.00008 0.00008 2.11118 A20 2.05890 -0.00001 0.00000 -0.00019 -0.00019 2.05871 A21 2.10166 0.00000 0.00000 0.00009 0.00009 2.10175 A22 2.08919 0.00001 0.00000 0.00012 0.00012 2.08931 A23 2.10321 -0.00001 0.00000 -0.00009 -0.00009 2.10313 A24 2.08356 0.00000 0.00000 -0.00001 -0.00001 2.08355 A25 2.09469 0.00005 0.00000 0.00132 0.00132 2.09601 A26 2.15194 0.00000 0.00000 -0.00001 -0.00001 2.15194 A27 2.15882 0.00000 0.00000 0.00001 0.00001 2.15883 A28 1.97238 0.00000 0.00000 0.00000 0.00000 1.97238 A29 2.15403 0.00000 0.00000 -0.00002 -0.00002 2.15400 A30 2.15558 0.00000 0.00000 0.00003 0.00003 2.15562 A31 1.97357 0.00000 0.00000 -0.00001 -0.00001 1.97357 A32 1.66976 -0.00006 0.00000 -0.00113 -0.00113 1.66863 A33 1.80209 0.00000 0.00000 -0.00038 -0.00038 1.80171 A34 2.28151 0.00000 0.00000 -0.00049 -0.00049 2.28102 D1 -0.50907 -0.00001 0.00000 -0.00284 -0.00284 -0.51191 D2 2.92698 0.00000 0.00000 -0.00210 -0.00210 2.92488 D3 1.21463 -0.00001 0.00000 -0.00238 -0.00238 1.21225 D4 2.62140 -0.00001 0.00000 -0.00393 -0.00393 2.61747 D5 -0.22574 -0.00001 0.00000 -0.00319 -0.00319 -0.22893 D6 -1.93809 -0.00002 0.00000 -0.00347 -0.00347 -1.94155 D7 0.00969 0.00000 0.00000 0.00333 0.00333 0.01303 D8 3.13495 0.00000 0.00000 0.00361 0.00361 3.13856 D9 -3.12035 0.00001 0.00000 0.00446 0.00446 -3.11589 D10 0.00491 0.00000 0.00000 0.00474 0.00474 0.00965 D11 -3.12307 0.00001 0.00000 0.00091 0.00091 -3.12216 D12 0.02064 0.00000 0.00000 0.00092 0.00092 0.02156 D13 0.00636 0.00000 0.00000 -0.00028 -0.00028 0.00608 D14 -3.13311 0.00000 0.00000 -0.00027 -0.00027 -3.13338 D15 -2.77275 0.00000 0.00000 0.00079 0.00079 -2.77195 D16 0.53076 0.00000 0.00000 0.00089 0.00089 0.53165 D17 0.06314 -0.00001 0.00000 -0.00002 -0.00002 0.06312 D18 -2.91654 0.00000 0.00000 0.00008 0.00008 -2.91646 D19 1.81059 0.00002 0.00000 0.00022 0.00022 1.81081 D20 -1.16909 0.00002 0.00000 0.00031 0.00031 -1.16877 D21 -0.97742 -0.00001 0.00000 -0.00029 -0.00029 -0.97771 D22 1.12080 -0.00001 0.00000 -0.00061 -0.00061 1.12019 D23 -3.03337 0.00000 0.00000 -0.00036 -0.00036 -3.03373 D24 0.47838 0.00000 0.00000 -0.00225 -0.00225 0.47613 D25 -2.64722 0.00000 0.00000 -0.00252 -0.00252 -2.64974 D26 -3.03851 -0.00001 0.00000 -0.00200 -0.00200 -3.04052 D27 0.11907 0.00000 0.00000 -0.00227 -0.00227 0.11679 D28 -1.20575 -0.00002 0.00000 -0.00230 -0.00230 -1.20805 D29 1.95182 -0.00002 0.00000 -0.00257 -0.00257 1.94925 D30 -0.49184 0.00000 0.00000 0.00028 0.00029 -0.49155 D31 2.77936 -0.00001 0.00000 0.00011 0.00011 2.77947 D32 3.04100 0.00000 0.00000 0.00000 0.00000 3.04100 D33 0.02902 0.00000 0.00000 -0.00018 -0.00018 0.02884 D34 1.11711 0.00001 0.00000 -0.00012 -0.00012 1.11700 D35 -1.89487 0.00001 0.00000 -0.00030 -0.00030 -1.89516 D36 1.19193 -0.00001 0.00000 -0.00024 -0.00024 1.19169 D37 -1.14993 0.00001 0.00000 0.00091 0.00091 -1.14902 D38 -0.89676 0.00000 0.00000 -0.00042 -0.00041 -0.89717 D39 3.04457 0.00002 0.00000 0.00073 0.00073 3.04530 D40 -3.05286 -0.00001 0.00000 -0.00038 -0.00038 -3.05324 D41 0.88847 0.00002 0.00000 0.00077 0.00077 0.88923 D42 3.13873 0.00000 0.00000 0.00002 0.00002 3.13875 D43 0.00732 0.00000 0.00000 0.00019 0.00019 0.00751 D44 -0.02017 0.00000 0.00000 0.00031 0.00031 -0.01986 D45 3.13161 0.00000 0.00000 0.00048 0.00048 3.13209 D46 -0.02252 0.00000 0.00000 0.00033 0.00033 -0.02219 D47 2.99093 0.00001 0.00000 0.00050 0.00050 2.99143 D48 -3.00311 0.00001 0.00000 0.00042 0.00042 -3.00269 D49 0.01034 0.00001 0.00000 0.00059 0.00059 0.01094 D50 -0.12469 0.00002 0.00000 0.00066 0.00066 -0.12403 D51 1.84610 -0.00004 0.00000 -0.00120 -0.00120 1.84490 Item Value Threshold Converged? Maximum Force 0.000063 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.007906 0.001800 NO RMS Displacement 0.002452 0.001200 NO Predicted change in Energy=-3.132420D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.418679 0.237020 -0.342281 2 6 0 1.153651 -1.211051 -0.556822 3 6 0 -0.334262 -0.023196 1.428513 4 6 0 0.605633 0.877323 0.725438 5 6 0 0.722285 -1.995855 0.509989 6 1 0 0.843461 -3.073395 0.494714 7 6 0 -0.051129 -1.378529 1.514408 8 1 0 -0.519011 -1.994009 2.283368 9 1 0 -1.007403 0.447151 2.145959 10 1 0 1.570003 -1.666777 -1.457270 11 8 0 -0.590697 -0.903735 -1.292428 12 6 0 0.713349 2.172449 1.057610 13 1 0 0.120595 2.637335 1.831560 14 1 0 1.392091 2.859880 0.575647 15 6 0 2.342902 0.878670 -1.070054 16 1 0 2.583182 1.925033 -0.939035 17 1 0 2.923226 0.405121 -1.848976 18 16 0 -1.593903 -0.150965 -0.522742 19 8 0 -2.083030 1.179217 -0.683219 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487675 0.000000 3 C 2.505240 2.750716 0.000000 4 C 1.486962 2.511139 1.479409 0.000000 5 C 2.489389 1.392867 2.418959 2.883605 0.000000 6 H 3.462698 2.161081 3.400400 3.964589 1.084439 7 C 2.866640 2.401986 1.387252 2.478442 1.410007 8 H 3.952994 3.387845 2.156156 3.454925 2.164646 9 H 3.481575 3.837291 1.090446 2.191988 3.411231 10 H 2.211457 1.091716 3.828228 3.488075 2.167263 11 O 2.498338 1.917891 2.871346 2.945361 2.483013 12 C 2.490596 3.774695 2.460878 1.341377 4.204132 13 H 3.488857 4.645605 2.729060 2.134576 4.855413 14 H 2.778973 4.232235 3.466959 2.138103 4.902154 15 C 1.339984 2.458589 3.771394 2.498379 3.658665 16 H 2.135783 3.467660 4.232300 2.789062 4.575584 17 H 2.135896 2.722696 4.640757 3.495973 4.021635 18 S 3.042819 2.945164 2.326030 2.730070 3.136061 19 O 3.642244 4.025600 2.993894 3.050305 4.401661 6 7 8 9 10 6 H 0.000000 7 C 2.170861 0.000000 8 H 2.494130 1.090426 0.000000 9 H 4.306570 2.155556 2.493324 0.000000 10 H 2.513300 3.397356 4.296910 4.908663 0.000000 11 O 3.155646 2.897394 3.739004 3.717666 2.297397 12 C 5.277562 3.660947 4.514484 2.668735 4.668847 13 H 5.909495 4.032027 4.697081 2.483573 5.607368 14 H 5.959135 4.574742 5.488975 3.747627 4.965383 15 C 4.507287 4.183990 5.261964 4.664063 2.688235 16 H 5.483297 4.885949 5.946963 4.959195 3.767784 17 H 4.681707 4.831206 5.889065 5.604562 2.505476 18 S 3.939105 2.834968 3.525117 2.797085 3.630610 19 O 5.294958 3.937036 4.616942 3.114023 4.695049 11 12 13 14 15 11 O 0.000000 12 C 4.084865 0.000000 13 H 4.775397 1.080035 0.000000 14 H 4.646068 1.079601 1.800985 0.000000 15 C 3.439828 2.975947 4.055973 2.745463 0.000000 16 H 4.266183 2.746649 3.774640 2.141705 1.081561 17 H 3.790845 4.056507 5.136524 3.774787 1.080622 18 S 1.471564 3.635819 4.031980 4.380388 4.105865 19 O 2.633796 3.440456 3.647765 4.060275 4.452959 16 17 18 19 16 H 0.000000 17 H 1.803817 0.000000 18 S 4.683066 4.740526 0.000000 19 O 4.732358 5.198155 1.426318 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.419864 -0.003410 -0.389778 2 6 0 0.904581 -1.391328 -0.535871 3 6 0 -0.270411 0.097278 1.456585 4 6 0 0.775554 0.800806 0.682209 5 6 0 0.395221 -2.055683 0.577351 6 1 0 0.331764 -3.138018 0.600449 7 6 0 -0.216796 -1.282928 1.585519 8 1 0 -0.746892 -1.784070 2.396002 9 1 0 -0.821441 0.698780 2.180211 10 1 0 1.197021 -1.940646 -1.432851 11 8 0 -0.794042 -0.815367 -1.215028 12 6 0 1.115394 2.068783 0.957956 13 1 0 0.645130 2.653053 1.735102 14 1 0 1.878165 2.614237 0.422980 15 6 0 2.405545 0.447044 -1.177866 16 1 0 2.824826 1.440838 -1.098159 17 1 0 2.861883 -0.143801 -1.959149 18 16 0 -1.619980 0.122261 -0.437736 19 8 0 -1.884019 1.510378 -0.632151 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2955467 1.1016584 0.9364195 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 349.5564273440 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Exercise 2\exo_extra_work\exo_extra_transitionstate_attempt1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.000073 0.000357 -0.001696 Ang= -0.20 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.953541074193E-02 A.U. after 13 cycles NFock= 12 Conv=0.69D-08 -V/T= 1.0003 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000017164 0.000002004 0.000004088 2 6 -0.000020846 -0.000000769 -0.000011186 3 6 -0.000003015 0.000003078 0.000007673 4 6 -0.000000984 0.000001506 0.000005618 5 6 0.000006394 0.000001648 -0.000001320 6 1 0.000003161 0.000000398 0.000000729 7 6 -0.000004190 -0.000001663 0.000003358 8 1 -0.000000234 0.000000921 -0.000000405 9 1 -0.000000957 -0.000000336 -0.000000570 10 1 0.000004886 -0.000002124 0.000004194 11 8 -0.000030250 0.000002271 -0.000002135 12 6 -0.000000963 0.000001436 0.000001241 13 1 0.000000090 0.000000080 0.000000278 14 1 0.000000207 0.000000092 -0.000000220 15 6 0.000000142 0.000001895 -0.000002034 16 1 -0.000000166 -0.000000207 -0.000000456 17 1 -0.000000018 0.000000034 0.000000387 18 16 0.000032860 -0.000009050 -0.000008077 19 8 -0.000003280 -0.000001214 -0.000001162 ------------------------------------------------------------------- Cartesian Forces: Max 0.000032860 RMS 0.000007611 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000020823 RMS 0.000003894 Search for a saddle point. Step number 10 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 8 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03286 0.00180 0.00545 0.00954 0.01055 Eigenvalues --- 0.01478 0.01677 0.01791 0.01876 0.01933 Eigenvalues --- 0.02045 0.02267 0.02506 0.03036 0.03689 Eigenvalues --- 0.04387 0.04420 0.04502 0.05784 0.06152 Eigenvalues --- 0.07164 0.07515 0.08533 0.08597 0.09741 Eigenvalues --- 0.10370 0.10687 0.10740 0.10826 0.12801 Eigenvalues --- 0.14576 0.15019 0.17155 0.25900 0.26077 Eigenvalues --- 0.26744 0.26835 0.26912 0.27666 0.27919 Eigenvalues --- 0.28016 0.33126 0.35191 0.36892 0.39301 Eigenvalues --- 0.44886 0.50983 0.55613 0.61431 0.75478 Eigenvalues --- 0.76408 Eigenvectors required to have negative eigenvalues: R6 R10 D16 D15 D1 1 -0.72733 -0.38648 0.18646 0.17601 -0.16700 D24 D31 D4 D30 D25 1 0.14814 -0.14398 -0.14177 -0.14019 0.11978 RFO step: Lambda0=4.071324285D-10 Lambda=-2.58000997D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00009301 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81130 0.00001 0.00000 0.00003 0.00003 2.81133 R2 2.80995 0.00001 0.00000 0.00003 0.00003 2.80998 R3 2.53220 0.00000 0.00000 0.00000 0.00000 2.53220 R4 2.63214 0.00000 0.00000 0.00001 0.00001 2.63214 R5 2.06304 0.00000 0.00000 -0.00001 -0.00001 2.06304 R6 3.62429 0.00001 0.00000 0.00006 0.00006 3.62435 R7 2.79568 0.00000 0.00000 0.00000 0.00000 2.79568 R8 2.62153 0.00000 0.00000 0.00000 0.00000 2.62153 R9 2.06064 0.00000 0.00000 0.00000 0.00000 2.06064 R10 4.39556 0.00000 0.00000 0.00006 0.00006 4.39562 R11 2.53484 0.00000 0.00000 0.00000 0.00000 2.53484 R12 2.04929 0.00000 0.00000 0.00000 0.00000 2.04929 R13 2.66453 0.00000 0.00000 0.00002 0.00002 2.66454 R14 2.06061 0.00000 0.00000 -0.00001 -0.00001 2.06060 R15 2.78085 -0.00002 0.00000 -0.00008 -0.00008 2.78078 R16 2.04097 0.00000 0.00000 0.00000 0.00000 2.04097 R17 2.04015 0.00000 0.00000 0.00000 0.00000 2.04015 R18 2.04385 0.00000 0.00000 0.00000 0.00000 2.04385 R19 2.04208 0.00000 0.00000 0.00000 0.00000 2.04208 R20 2.69535 0.00000 0.00000 -0.00001 -0.00001 2.69534 A1 2.01008 0.00000 0.00000 -0.00001 -0.00001 2.01007 A2 2.10674 0.00000 0.00000 0.00001 0.00001 2.10674 A3 2.16630 0.00000 0.00000 0.00000 0.00000 2.16630 A4 2.08652 0.00000 0.00000 -0.00009 -0.00009 2.08643 A5 2.04579 0.00000 0.00000 0.00001 0.00001 2.04580 A6 1.63221 0.00001 0.00000 0.00022 0.00022 1.63243 A7 2.11137 0.00000 0.00000 -0.00002 -0.00002 2.11135 A8 1.67335 0.00000 0.00000 0.00007 0.00007 1.67343 A9 1.66835 0.00000 0.00000 0.00004 0.00004 1.66839 A10 2.08800 0.00000 0.00000 -0.00002 -0.00002 2.08799 A11 2.02897 0.00000 0.00000 0.00002 0.00002 2.02899 A12 1.54961 0.00000 0.00000 -0.00004 -0.00004 1.54958 A13 2.10211 0.00000 0.00000 0.00001 0.00001 2.10212 A14 1.67981 -0.00001 0.00000 -0.00003 -0.00003 1.67979 A15 1.81453 0.00000 0.00000 0.00001 0.00001 1.81454 A16 2.01143 0.00000 0.00000 0.00000 0.00000 2.01144 A17 2.15277 0.00000 0.00000 0.00000 0.00000 2.15277 A18 2.11887 0.00000 0.00000 0.00000 0.00000 2.11887 A19 2.11118 0.00000 0.00000 -0.00001 -0.00001 2.11117 A20 2.05871 0.00000 0.00000 0.00001 0.00001 2.05872 A21 2.10175 0.00000 0.00000 0.00000 0.00000 2.10176 A22 2.08931 0.00000 0.00000 -0.00001 -0.00001 2.08930 A23 2.10313 0.00000 0.00000 0.00000 0.00000 2.10313 A24 2.08355 0.00000 0.00000 0.00001 0.00001 2.08356 A25 2.09601 -0.00001 0.00000 -0.00026 -0.00026 2.09575 A26 2.15194 0.00000 0.00000 0.00000 0.00000 2.15194 A27 2.15883 0.00000 0.00000 0.00000 0.00000 2.15883 A28 1.97238 0.00000 0.00000 0.00000 0.00000 1.97238 A29 2.15400 0.00000 0.00000 0.00000 0.00000 2.15401 A30 2.15562 0.00000 0.00000 0.00000 0.00000 2.15561 A31 1.97357 0.00000 0.00000 0.00000 0.00000 1.97357 A32 1.66863 0.00001 0.00000 0.00021 0.00021 1.66885 A33 1.80171 0.00000 0.00000 0.00007 0.00007 1.80178 A34 2.28102 0.00000 0.00000 0.00008 0.00008 2.28110 D1 -0.51191 0.00000 0.00000 -0.00022 -0.00022 -0.51213 D2 2.92488 0.00000 0.00000 0.00014 0.00014 2.92502 D3 1.21225 0.00000 0.00000 -0.00002 -0.00002 1.21223 D4 2.61747 0.00000 0.00000 -0.00022 -0.00022 2.61725 D5 -0.22893 0.00001 0.00000 0.00014 0.00014 -0.22879 D6 -1.94155 0.00000 0.00000 -0.00002 -0.00002 -1.94158 D7 0.01303 0.00000 0.00000 0.00011 0.00011 0.01313 D8 3.13856 0.00000 0.00000 0.00013 0.00013 3.13870 D9 -3.11589 0.00000 0.00000 0.00011 0.00011 -3.11578 D10 0.00965 0.00000 0.00000 0.00013 0.00013 0.00979 D11 -3.12216 0.00000 0.00000 0.00003 0.00003 -3.12213 D12 0.02156 0.00000 0.00000 0.00001 0.00001 0.02157 D13 0.00608 0.00000 0.00000 0.00003 0.00003 0.00612 D14 -3.13338 0.00000 0.00000 0.00001 0.00001 -3.13337 D15 -2.77195 0.00001 0.00000 0.00025 0.00025 -2.77170 D16 0.53165 0.00001 0.00000 0.00025 0.00025 0.53190 D17 0.06312 0.00000 0.00000 -0.00012 -0.00012 0.06300 D18 -2.91646 0.00000 0.00000 -0.00012 -0.00012 -2.91658 D19 1.81081 0.00000 0.00000 -0.00003 -0.00003 1.81078 D20 -1.16877 0.00000 0.00000 -0.00003 -0.00003 -1.16880 D21 -0.97771 0.00000 0.00000 0.00023 0.00023 -0.97748 D22 1.12019 0.00000 0.00000 0.00019 0.00019 1.12038 D23 -3.03373 0.00000 0.00000 0.00019 0.00019 -3.03354 D24 0.47613 0.00000 0.00000 0.00000 0.00000 0.47613 D25 -2.64974 0.00000 0.00000 -0.00003 -0.00003 -2.64977 D26 -3.04052 0.00000 0.00000 0.00006 0.00006 -3.04046 D27 0.11679 0.00000 0.00000 0.00003 0.00003 0.11682 D28 -1.20805 0.00001 0.00000 0.00005 0.00005 -1.20800 D29 1.94925 0.00001 0.00000 0.00003 0.00003 1.94928 D30 -0.49155 0.00000 0.00000 0.00002 0.00002 -0.49154 D31 2.77947 0.00000 0.00000 0.00000 0.00000 2.77947 D32 3.04100 0.00000 0.00000 -0.00004 -0.00004 3.04095 D33 0.02884 0.00000 0.00000 -0.00006 -0.00006 0.02877 D34 1.11700 0.00000 0.00000 -0.00004 -0.00004 1.11695 D35 -1.89516 0.00000 0.00000 -0.00006 -0.00006 -1.89523 D36 1.19169 0.00000 0.00000 0.00016 0.00016 1.19185 D37 -1.14902 0.00000 0.00000 -0.00004 -0.00004 -1.14906 D38 -0.89717 0.00000 0.00000 0.00018 0.00018 -0.89699 D39 3.04530 0.00000 0.00000 -0.00002 -0.00002 3.04528 D40 -3.05324 0.00000 0.00000 0.00017 0.00017 -3.05307 D41 0.88923 0.00000 0.00000 -0.00003 -0.00003 0.88920 D42 3.13875 0.00000 0.00000 0.00000 0.00000 3.13875 D43 0.00751 0.00000 0.00000 -0.00001 -0.00001 0.00750 D44 -0.01986 0.00000 0.00000 0.00003 0.00003 -0.01983 D45 3.13209 0.00000 0.00000 0.00002 0.00002 3.13211 D46 -0.02219 0.00000 0.00000 -0.00015 -0.00015 -0.02234 D47 2.99143 0.00000 0.00000 -0.00013 -0.00013 2.99130 D48 -3.00269 0.00000 0.00000 -0.00015 -0.00015 -3.00284 D49 0.01094 0.00000 0.00000 -0.00013 -0.00013 0.01080 D50 -0.12403 0.00000 0.00000 -0.00022 -0.00022 -0.12424 D51 1.84490 0.00001 0.00000 0.00012 0.00012 1.84503 Item Value Threshold Converged? Maximum Force 0.000021 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000412 0.001800 YES RMS Displacement 0.000093 0.001200 YES Predicted change in Energy=-1.269644D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4877 -DE/DX = 0.0 ! ! R2 R(1,4) 1.487 -DE/DX = 0.0 ! ! R3 R(1,15) 1.34 -DE/DX = 0.0 ! ! R4 R(2,5) 1.3929 -DE/DX = 0.0 ! ! R5 R(2,10) 1.0917 -DE/DX = 0.0 ! ! R6 R(2,11) 1.9179 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4794 -DE/DX = 0.0 ! ! R8 R(3,7) 1.3873 -DE/DX = 0.0 ! ! R9 R(3,9) 1.0904 -DE/DX = 0.0 ! ! R10 R(3,18) 2.326 -DE/DX = 0.0 ! ! R11 R(4,12) 1.3414 -DE/DX = 0.0 ! ! R12 R(5,6) 1.0844 -DE/DX = 0.0 ! ! R13 R(5,7) 1.41 -DE/DX = 0.0 ! ! R14 R(7,8) 1.0904 -DE/DX = 0.0 ! ! R15 R(11,18) 1.4716 -DE/DX = 0.0 ! ! R16 R(12,13) 1.08 -DE/DX = 0.0 ! ! R17 R(12,14) 1.0796 -DE/DX = 0.0 ! ! R18 R(15,16) 1.0816 -DE/DX = 0.0 ! ! R19 R(15,17) 1.0806 -DE/DX = 0.0 ! ! R20 R(18,19) 1.4263 -DE/DX = 0.0 ! ! A1 A(2,1,4) 115.1691 -DE/DX = 0.0 ! ! A2 A(2,1,15) 120.7072 -DE/DX = 0.0 ! ! A3 A(4,1,15) 124.1197 -DE/DX = 0.0 ! ! A4 A(1,2,5) 119.5487 -DE/DX = 0.0 ! ! A5 A(1,2,10) 117.2151 -DE/DX = 0.0 ! ! A6 A(1,2,11) 93.5185 -DE/DX = 0.0 ! ! A7 A(5,2,10) 120.9726 -DE/DX = 0.0 ! ! A8 A(5,2,11) 95.876 -DE/DX = 0.0 ! ! A9 A(10,2,11) 95.5896 -DE/DX = 0.0 ! ! A10 A(4,3,7) 119.6338 -DE/DX = 0.0 ! ! A11 A(4,3,9) 116.2514 -DE/DX = 0.0 ! ! A12 A(4,3,18) 88.7863 -DE/DX = 0.0 ! ! A13 A(7,3,9) 120.4418 -DE/DX = 0.0 ! ! A14 A(7,3,18) 96.2462 -DE/DX = 0.0 ! ! A15 A(9,3,18) 103.9648 -DE/DX = 0.0 ! ! A16 A(1,4,3) 115.2466 -DE/DX = 0.0 ! ! A17 A(1,4,12) 123.3444 -DE/DX = 0.0 ! ! A18 A(3,4,12) 121.4024 -DE/DX = 0.0 ! ! A19 A(2,5,6) 120.9618 -DE/DX = 0.0 ! ! A20 A(2,5,7) 117.9554 -DE/DX = 0.0 ! ! A21 A(6,5,7) 120.4215 -DE/DX = 0.0 ! ! A22 A(3,7,5) 119.7085 -DE/DX = 0.0 ! ! A23 A(3,7,8) 120.5002 -DE/DX = 0.0 ! ! A24 A(5,7,8) 119.3788 -DE/DX = 0.0 ! ! A25 A(2,11,18) 120.0924 -DE/DX = 0.0 ! ! A26 A(4,12,13) 123.2968 -DE/DX = 0.0 ! ! A27 A(4,12,14) 123.6918 -DE/DX = 0.0 ! ! A28 A(13,12,14) 113.0091 -DE/DX = 0.0 ! ! A29 A(1,15,16) 123.4152 -DE/DX = 0.0 ! ! A30 A(1,15,17) 123.5076 -DE/DX = 0.0 ! ! A31 A(16,15,17) 113.0771 -DE/DX = 0.0 ! ! A32 A(3,18,11) 95.6057 -DE/DX = 0.0 ! ! A33 A(3,18,19) 103.2303 -DE/DX = 0.0 ! ! A34 A(11,18,19) 130.6927 -DE/DX = 0.0 ! ! D1 D(4,1,2,5) -29.3302 -DE/DX = 0.0 ! ! D2 D(4,1,2,10) 167.5831 -DE/DX = 0.0 ! ! D3 D(4,1,2,11) 69.4568 -DE/DX = 0.0 ! ! D4 D(15,1,2,5) 149.9701 -DE/DX = 0.0 ! ! D5 D(15,1,2,10) -13.1166 -DE/DX = 0.0 ! ! D6 D(15,1,2,11) -111.2429 -DE/DX = 0.0 ! ! D7 D(2,1,4,3) 0.7463 -DE/DX = 0.0 ! ! D8 D(2,1,4,12) 179.8264 -DE/DX = 0.0 ! ! D9 D(15,1,4,3) -178.5271 -DE/DX = 0.0 ! ! D10 D(15,1,4,12) 0.553 -DE/DX = 0.0 ! ! D11 D(2,1,15,16) -178.8865 -DE/DX = 0.0 ! ! D12 D(2,1,15,17) 1.2353 -DE/DX = 0.0 ! ! D13 D(4,1,15,16) 0.3485 -DE/DX = 0.0 ! ! D14 D(4,1,15,17) -179.5296 -DE/DX = 0.0 ! ! D15 D(1,2,5,6) -158.8211 -DE/DX = 0.0 ! ! D16 D(1,2,5,7) 30.4613 -DE/DX = 0.0 ! ! D17 D(10,2,5,6) 3.6166 -DE/DX = 0.0 ! ! D18 D(10,2,5,7) -167.1009 -DE/DX = 0.0 ! ! D19 D(11,2,5,6) 103.7519 -DE/DX = 0.0 ! ! D20 D(11,2,5,7) -66.9657 -DE/DX = 0.0 ! ! D21 D(1,2,11,18) -56.0188 -DE/DX = 0.0 ! ! D22 D(5,2,11,18) 64.1821 -DE/DX = 0.0 ! ! D23 D(10,2,11,18) -173.8198 -DE/DX = 0.0 ! ! D24 D(7,3,4,1) 27.2805 -DE/DX = 0.0 ! ! D25 D(7,3,4,12) -151.8192 -DE/DX = 0.0 ! ! D26 D(9,3,4,1) -174.2087 -DE/DX = 0.0 ! ! D27 D(9,3,4,12) 6.6916 -DE/DX = 0.0 ! ! D28 D(18,3,4,1) -69.2164 -DE/DX = 0.0 ! ! D29 D(18,3,4,12) 111.6839 -DE/DX = 0.0 ! ! D30 D(4,3,7,5) -28.164 -DE/DX = 0.0 ! ! D31 D(4,3,7,8) 159.2518 -DE/DX = 0.0 ! ! D32 D(9,3,7,5) 174.2364 -DE/DX = 0.0 ! ! D33 D(9,3,7,8) 1.6522 -DE/DX = 0.0 ! ! D34 D(18,3,7,5) 63.9992 -DE/DX = 0.0 ! ! D35 D(18,3,7,8) -108.5849 -DE/DX = 0.0 ! ! D36 D(4,3,18,11) 68.2789 -DE/DX = 0.0 ! ! D37 D(4,3,18,19) -65.834 -DE/DX = 0.0 ! ! D38 D(7,3,18,11) -51.4041 -DE/DX = 0.0 ! ! D39 D(7,3,18,19) 174.4831 -DE/DX = 0.0 ! ! D40 D(9,3,18,11) -174.9379 -DE/DX = 0.0 ! ! D41 D(9,3,18,19) 50.9492 -DE/DX = 0.0 ! ! D42 D(1,4,12,13) 179.8371 -DE/DX = 0.0 ! ! D43 D(1,4,12,14) 0.4304 -DE/DX = 0.0 ! ! D44 D(3,4,12,13) -1.1377 -DE/DX = 0.0 ! ! D45 D(3,4,12,14) 179.4556 -DE/DX = 0.0 ! ! D46 D(2,5,7,3) -1.2714 -DE/DX = 0.0 ! ! D47 D(2,5,7,8) 171.3963 -DE/DX = 0.0 ! ! D48 D(6,5,7,3) -172.0412 -DE/DX = 0.0 ! ! D49 D(6,5,7,8) 0.6265 -DE/DX = 0.0 ! ! D50 D(2,11,18,3) -7.1063 -DE/DX = 0.0 ! ! D51 D(2,11,18,19) 105.7052 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.418679 0.237020 -0.342281 2 6 0 1.153651 -1.211051 -0.556822 3 6 0 -0.334262 -0.023196 1.428513 4 6 0 0.605633 0.877323 0.725438 5 6 0 0.722285 -1.995855 0.509989 6 1 0 0.843461 -3.073395 0.494714 7 6 0 -0.051129 -1.378529 1.514408 8 1 0 -0.519011 -1.994009 2.283368 9 1 0 -1.007403 0.447151 2.145959 10 1 0 1.570003 -1.666777 -1.457270 11 8 0 -0.590697 -0.903735 -1.292428 12 6 0 0.713349 2.172449 1.057610 13 1 0 0.120595 2.637335 1.831560 14 1 0 1.392091 2.859880 0.575647 15 6 0 2.342902 0.878670 -1.070054 16 1 0 2.583182 1.925033 -0.939035 17 1 0 2.923226 0.405121 -1.848976 18 16 0 -1.593903 -0.150965 -0.522742 19 8 0 -2.083030 1.179217 -0.683219 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487675 0.000000 3 C 2.505240 2.750716 0.000000 4 C 1.486962 2.511139 1.479409 0.000000 5 C 2.489389 1.392867 2.418959 2.883605 0.000000 6 H 3.462698 2.161081 3.400400 3.964589 1.084439 7 C 2.866640 2.401986 1.387252 2.478442 1.410007 8 H 3.952994 3.387845 2.156156 3.454925 2.164646 9 H 3.481575 3.837291 1.090446 2.191988 3.411231 10 H 2.211457 1.091716 3.828228 3.488075 2.167263 11 O 2.498338 1.917891 2.871346 2.945361 2.483013 12 C 2.490596 3.774695 2.460878 1.341377 4.204132 13 H 3.488857 4.645605 2.729060 2.134576 4.855413 14 H 2.778973 4.232235 3.466959 2.138103 4.902154 15 C 1.339984 2.458589 3.771394 2.498379 3.658665 16 H 2.135783 3.467660 4.232300 2.789062 4.575584 17 H 2.135896 2.722696 4.640757 3.495973 4.021635 18 S 3.042819 2.945164 2.326030 2.730070 3.136061 19 O 3.642244 4.025600 2.993894 3.050305 4.401661 6 7 8 9 10 6 H 0.000000 7 C 2.170861 0.000000 8 H 2.494130 1.090426 0.000000 9 H 4.306570 2.155556 2.493324 0.000000 10 H 2.513300 3.397356 4.296910 4.908663 0.000000 11 O 3.155646 2.897394 3.739004 3.717666 2.297397 12 C 5.277562 3.660947 4.514484 2.668735 4.668847 13 H 5.909495 4.032027 4.697081 2.483573 5.607368 14 H 5.959135 4.574742 5.488975 3.747627 4.965383 15 C 4.507287 4.183990 5.261964 4.664063 2.688235 16 H 5.483297 4.885949 5.946963 4.959195 3.767784 17 H 4.681707 4.831206 5.889065 5.604562 2.505476 18 S 3.939105 2.834968 3.525117 2.797085 3.630610 19 O 5.294958 3.937036 4.616942 3.114023 4.695049 11 12 13 14 15 11 O 0.000000 12 C 4.084865 0.000000 13 H 4.775397 1.080035 0.000000 14 H 4.646068 1.079601 1.800985 0.000000 15 C 3.439828 2.975947 4.055973 2.745463 0.000000 16 H 4.266183 2.746649 3.774640 2.141705 1.081561 17 H 3.790845 4.056507 5.136524 3.774787 1.080622 18 S 1.471564 3.635819 4.031980 4.380388 4.105865 19 O 2.633796 3.440456 3.647765 4.060275 4.452959 16 17 18 19 16 H 0.000000 17 H 1.803817 0.000000 18 S 4.683066 4.740526 0.000000 19 O 4.732358 5.198155 1.426318 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.419864 -0.003410 -0.389778 2 6 0 0.904581 -1.391328 -0.535871 3 6 0 -0.270411 0.097278 1.456585 4 6 0 0.775554 0.800806 0.682209 5 6 0 0.395221 -2.055683 0.577351 6 1 0 0.331764 -3.138018 0.600449 7 6 0 -0.216796 -1.282928 1.585519 8 1 0 -0.746892 -1.784070 2.396002 9 1 0 -0.821441 0.698780 2.180211 10 1 0 1.197021 -1.940646 -1.432851 11 8 0 -0.794042 -0.815367 -1.215028 12 6 0 1.115394 2.068783 0.957956 13 1 0 0.645130 2.653053 1.735102 14 1 0 1.878165 2.614237 0.422980 15 6 0 2.405545 0.447044 -1.177866 16 1 0 2.824826 1.440838 -1.098159 17 1 0 2.861883 -0.143801 -1.959149 18 16 0 -1.619980 0.122261 -0.437736 19 8 0 -1.884019 1.510378 -0.632151 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2955467 1.1016584 0.9364195 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.16840 -1.10719 -1.07129 -1.01435 -0.99006 Alpha occ. eigenvalues -- -0.89902 -0.84810 -0.77212 -0.74855 -0.71658 Alpha occ. eigenvalues -- -0.63358 -0.60732 -0.60120 -0.58670 -0.54654 Alpha occ. eigenvalues -- -0.53932 -0.52506 -0.51866 -0.51034 -0.49099 Alpha occ. eigenvalues -- -0.47188 -0.45400 -0.44348 -0.43331 -0.42618 Alpha occ. eigenvalues -- -0.40267 -0.36911 -0.35011 -0.30769 Alpha virt. eigenvalues -- -0.03077 -0.01505 0.02235 0.02840 0.04469 Alpha virt. eigenvalues -- 0.08418 0.10158 0.13394 0.13874 0.15208 Alpha virt. eigenvalues -- 0.16633 0.17305 0.18841 0.19594 0.20803 Alpha virt. eigenvalues -- 0.20987 0.21169 0.21469 0.21974 0.22278 Alpha virt. eigenvalues -- 0.22700 0.22842 0.23895 0.27503 0.28501 Alpha virt. eigenvalues -- 0.29042 0.29769 0.32658 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16840 -1.10719 -1.07129 -1.01435 -0.99006 1 1 C 1S 0.09644 -0.29679 -0.24422 -0.34322 0.25809 2 1PX -0.03862 0.04826 -0.00093 -0.09980 0.08189 3 1PY -0.00442 0.03581 -0.00905 -0.13132 -0.13767 4 1PZ 0.01846 -0.03499 -0.02840 0.05442 -0.14811 5 2 C 1S 0.08533 -0.30695 -0.16296 0.07353 0.37936 6 1PX -0.02479 0.03353 -0.03788 -0.08468 0.03941 7 1PY 0.03187 -0.05140 -0.02829 -0.11769 0.01504 8 1PZ 0.02667 -0.07937 -0.05408 0.10503 0.00061 9 3 C 1S 0.13616 -0.25198 -0.18773 0.16742 -0.33903 10 1PX 0.00152 -0.06310 -0.05362 -0.03932 -0.04864 11 1PY -0.01138 0.07122 0.01110 -0.16976 -0.05828 12 1PZ -0.05515 0.04925 0.02273 0.03357 0.00312 13 4 C 1S 0.12210 -0.26240 -0.25366 -0.26372 -0.35629 14 1PX -0.03358 0.00489 -0.00991 -0.11111 0.06804 15 1PY -0.03010 0.07159 0.01761 -0.11340 -0.12596 16 1PZ -0.01255 0.01808 0.00648 0.07665 -0.13452 17 5 C 1S 0.07804 -0.28547 -0.14933 0.33858 0.18678 18 1PX -0.00907 0.00761 -0.01282 -0.05067 0.06065 19 1PY 0.04381 -0.11365 -0.05608 0.06450 0.01347 20 1PZ -0.00470 0.01953 -0.00359 0.05451 -0.11476 21 6 H 1S 0.01823 -0.08183 -0.04332 0.12602 0.07646 22 7 C 1S 0.09751 -0.28311 -0.16281 0.39603 -0.11298 23 1PX 0.00428 -0.03996 -0.03121 0.01928 0.03169 24 1PY 0.03262 -0.04340 -0.03444 -0.00731 -0.12225 25 1PZ -0.03771 0.08731 0.03372 -0.06431 -0.04832 26 8 H 1S 0.02571 -0.08309 -0.04972 0.15432 -0.04956 27 9 H 1S 0.04513 -0.06920 -0.06746 0.04974 -0.16008 28 10 H 1S 0.02076 -0.09669 -0.05223 0.00665 0.17539 29 11 O 1S 0.37394 -0.27253 0.59743 -0.10087 0.01972 30 1PX -0.09401 -0.01977 -0.13311 0.02329 0.05901 31 1PY 0.16047 -0.01282 0.12026 -0.03725 -0.02313 32 1PZ 0.11540 -0.08208 0.09272 0.00979 0.00277 33 12 C 1S 0.04182 -0.10387 -0.14565 -0.28326 -0.36014 34 1PX -0.01340 0.01271 0.01484 -0.00356 0.05867 35 1PY -0.02799 0.06517 0.07020 0.08497 0.10817 36 1PZ -0.00763 0.01556 0.01749 0.04934 -0.00808 37 13 H 1S 0.01455 -0.03218 -0.04941 -0.09148 -0.15499 38 14 H 1S 0.01222 -0.03657 -0.05408 -0.13037 -0.11568 39 15 C 1S 0.02796 -0.12922 -0.14398 -0.36936 0.27122 40 1PX -0.01888 0.05785 0.04949 0.08636 -0.05891 41 1PY -0.00559 0.02883 0.01940 0.01334 -0.08020 42 1PZ 0.01251 -0.04590 -0.04692 -0.07869 0.02172 43 16 H 1S 0.00938 -0.04277 -0.05451 -0.15692 0.07424 44 17 H 1S 0.00801 -0.04390 -0.04802 -0.13011 0.12841 45 18 S 1S 0.61123 0.09347 0.11901 -0.00071 -0.01373 46 1PX 0.10424 -0.14129 0.14557 -0.02208 -0.02978 47 1PY 0.13477 0.27084 -0.30285 0.02926 0.03419 48 1PZ -0.12858 -0.01761 -0.14970 0.05175 -0.03986 49 1D 0 -0.03979 -0.02147 0.01107 -0.00166 -0.00920 50 1D+1 -0.02007 0.00939 -0.03639 0.00886 -0.00191 51 1D-1 0.01503 -0.02113 0.04633 -0.00977 -0.00682 52 1D+2 -0.05943 -0.04308 0.01948 -0.00415 -0.00795 53 1D-2 -0.05842 -0.00229 -0.02862 0.00222 -0.00452 54 19 O 1S 0.47375 0.42950 -0.33884 0.05217 0.09467 55 1PX 0.07201 0.01594 -0.00632 -0.00253 -0.00487 56 1PY -0.25713 -0.15227 0.07582 -0.01190 -0.02037 57 1PZ 0.02068 0.02004 -0.03884 0.01026 -0.00906 6 7 8 9 10 O O O O O Eigenvalues -- -0.89902 -0.84810 -0.77212 -0.74855 -0.71658 1 1 C 1S 0.11453 -0.15042 -0.23553 -0.10147 0.18763 2 1PX 0.15810 0.17223 0.10661 0.04913 -0.04386 3 1PY 0.10561 0.14112 -0.17717 -0.00786 -0.17911 4 1PZ -0.11523 -0.08501 -0.21662 -0.03607 -0.06270 5 2 C 1S -0.33545 -0.18360 0.25068 0.03586 0.13538 6 1PX 0.05834 -0.05445 0.02310 0.03271 0.13164 7 1PY 0.12476 -0.14170 -0.12683 -0.11893 0.20571 8 1PZ -0.05987 0.06647 -0.16671 0.07628 -0.11319 9 3 C 1S 0.26471 -0.26042 0.27557 0.04582 -0.13658 10 1PX -0.06613 -0.04451 -0.12066 -0.06005 -0.12138 11 1PY -0.15826 -0.10308 0.05333 0.10341 -0.22556 12 1PZ 0.07081 0.06081 0.16305 -0.06817 0.08525 13 4 C 1S -0.14364 -0.12558 -0.21663 -0.03469 -0.20505 14 1PX -0.04406 0.13563 -0.14335 -0.08778 0.13445 15 1PY -0.15778 0.24447 0.14884 0.02405 0.07254 16 1PZ -0.02109 0.00192 0.22550 0.04796 -0.10414 17 5 C 1S -0.24214 0.32344 -0.10588 0.11443 -0.23692 18 1PX -0.09571 -0.09882 0.06966 0.05358 -0.02414 19 1PY 0.02690 -0.08062 -0.00925 -0.05518 0.13166 20 1PZ 0.19829 0.16182 -0.17870 -0.08840 0.07240 21 6 H 1S -0.11857 0.19702 -0.04709 0.08137 -0.18726 22 7 C 1S 0.29883 0.26216 -0.04297 -0.15157 0.21143 23 1PX -0.07650 0.01659 -0.08200 0.01040 -0.11090 24 1PY 0.13489 -0.25074 0.19086 0.00724 0.01519 25 1PZ 0.09299 -0.02094 0.09139 -0.08067 0.13658 26 8 H 1S 0.15837 0.17143 -0.00710 -0.11082 0.18936 27 9 H 1S 0.11424 -0.11201 0.24348 0.04733 -0.06642 28 10 H 1S -0.14881 -0.07831 0.24036 0.01707 0.07500 29 11 O 1S -0.05035 0.05062 0.13592 -0.46264 -0.15592 30 1PX -0.06765 -0.08124 0.09722 -0.18375 -0.01985 31 1PY 0.04199 -0.00063 -0.08553 0.16075 0.08153 32 1PZ -0.00740 -0.02128 -0.03067 0.16081 0.04603 33 12 C 1S -0.31329 0.32633 0.18665 -0.00423 0.24493 34 1PX 0.01842 0.05536 -0.03910 -0.02799 0.09298 35 1PY 0.03382 0.06702 0.13313 0.01885 0.20265 36 1PZ 0.00026 -0.01790 0.10704 0.02073 0.00347 37 13 H 1S -0.13801 0.15016 0.18451 0.01917 0.16158 38 14 H 1S -0.12192 0.20297 0.08706 -0.01002 0.20651 39 15 C 1S 0.37686 0.25398 0.17507 0.10572 -0.22437 40 1PX -0.01631 0.06088 0.11032 0.06739 -0.15778 41 1PY -0.00808 0.06979 -0.04448 0.01535 -0.12664 42 1PZ 0.01200 -0.02087 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28 10 H 1S 0.85682 29 11 O 1S 1.88944 30 1PX 1.51472 31 1PY 1.55323 32 1PZ 1.65349 33 12 C 1S 1.12164 34 1PX 1.09721 35 1PY 1.03471 36 1PZ 1.10444 37 13 H 1S 0.83898 38 14 H 1S 0.84105 39 15 C 1S 1.12366 40 1PX 1.02646 41 1PY 1.12477 42 1PZ 1.04501 43 16 H 1S 0.83887 44 17 H 1S 0.84340 45 18 S 1S 1.88224 46 1PX 0.81778 47 1PY 0.79138 48 1PZ 0.86869 49 1D 0 0.06627 50 1D+1 0.02983 51 1D-1 0.09131 52 1D+2 0.12345 53 1D-2 0.15908 54 19 O 1S 1.87500 55 1PX 1.59876 56 1PY 1.44903 57 1PZ 1.68964 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.021811 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.877221 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.345815 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.930439 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.339795 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.833273 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 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0.000000 0.000000 0.000000 7 C 4.005645 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.863395 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.832234 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.856824 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 6.610880 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.357995 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.838984 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.841049 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.319898 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.838873 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.843403 0.000000 18 S 0.000000 0.000000 0.000000 0.000000 0.000000 4.830034 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 H 0.000000 7 C 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 O 0.000000 12 C 0.000000 13 H 0.000000 14 H 0.000000 15 C 0.000000 16 H 0.000000 17 H 0.000000 18 S 0.000000 19 O 6.612430 Mulliken charges: 1 1 C -0.021811 2 C 0.122779 3 C -0.345815 4 C 0.069561 5 C -0.339795 6 H 0.166727 7 C -0.005645 8 H 0.136605 9 H 0.167766 10 H 0.143176 11 O -0.610880 12 C -0.357995 13 H 0.161016 14 H 0.158951 15 C -0.319898 16 H 0.161127 17 H 0.156597 18 S 1.169966 19 O -0.612430 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.021811 2 C 0.265955 3 C -0.178049 4 C 0.069561 5 C -0.173068 7 C 0.130959 11 O -0.610880 12 C -0.038029 15 C -0.002175 18 S 1.169966 19 O -0.612430 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.6159 Y= -1.0779 Z= 1.4843 Tot= 1.9350 N-N= 3.495564273440D+02 E-N=-6.274468820748D+02 KE=-3.453926701421D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.168402 -0.927401 2 O -1.107192 -1.027450 3 O -1.071290 -0.930953 4 O -1.014354 -1.021956 5 O -0.990057 -1.003305 6 O -0.899024 -0.909158 7 O -0.848100 -0.862477 8 O -0.772122 -0.773511 9 O -0.748552 -0.638218 10 O -0.716585 -0.719267 11 O -0.633577 -0.629361 12 O -0.607320 -0.580561 13 O -0.601198 -0.604274 14 O -0.586699 -0.497760 15 O -0.546542 -0.405668 16 O -0.539325 -0.465004 17 O -0.525064 -0.511808 18 O -0.518661 -0.434502 19 O -0.510338 -0.528877 20 O -0.490991 -0.485151 21 O -0.471883 -0.380371 22 O -0.454001 -0.435147 23 O -0.443476 -0.394751 24 O -0.433307 -0.382299 25 O -0.426179 -0.355274 26 O -0.402669 -0.386086 27 O -0.369114 -0.361195 28 O -0.350111 -0.281331 29 O -0.307686 -0.336517 30 V -0.030771 -0.281991 31 V -0.015047 -0.177752 32 V 0.022353 -0.140963 33 V 0.028405 -0.244861 34 V 0.044691 -0.247391 35 V 0.084179 -0.211997 36 V 0.101578 -0.068055 37 V 0.133940 -0.221184 38 V 0.138739 -0.224524 39 V 0.152077 -0.239704 40 V 0.166333 -0.180794 41 V 0.173049 -0.214224 42 V 0.188407 -0.249083 43 V 0.195938 -0.212923 44 V 0.208031 -0.210159 45 V 0.209866 -0.233923 46 V 0.211692 -0.217168 47 V 0.214693 -0.225438 48 V 0.219739 -0.241851 49 V 0.222782 -0.243526 50 V 0.227004 -0.244677 51 V 0.228418 -0.232240 52 V 0.238947 -0.253144 53 V 0.275028 -0.067960 54 V 0.285014 -0.126670 55 V 0.290415 -0.107163 56 V 0.297693 -0.108783 57 V 0.326578 -0.045356 Total kinetic energy from orbitals=-3.453926701421D+01 1|1| IMPERIAL COLLEGE-CHWS-292|FTS|RPM6|ZDO|C8H8O2S1|FD915|10-Mar-2018 |0||# opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=grid =ultrafine pop=full gfprint||Title Card Required||0,1|C,1.418679081,0. 237019695,-0.3422805332|C,1.1536505147,-1.2110506822,-0.5568217002|C,- 0.3342623677,-0.0231964287,1.4285134297|C,0.6056325987,0.8773225674,0. 7254381285|C,0.7222851526,-1.9958549371,0.5099888991|H,0.8434607934,-3 .073394614,0.4947137389|C,-0.0511286653,-1.3785286933,1.5144080323|H,- 0.5190106347,-1.994008579,2.2833678605|H,-1.0074027408,0.4471506893,2. 1459586018|H,1.5700033971,-1.6667769696,-1.4572703328|O,-0.5906968212, -0.9037352695,-1.2924276833|C,0.7133494953,2.1724489562,1.057610168|H, 0.1205946622,2.6373353575,1.8315604154|H,1.3920906798,2.8598797475,0.5 756473188|C,2.3429016467,0.8786703484,-1.0700543076|H,2.5831816534,1.9 250328939,-0.9390350154|H,2.9232262731,0.4051214011,-1.8489763844|S,-1 .5939027421,-0.1509653141,-0.5227416307|O,-2.0830299761,1.1792168311,- 0.6832190053||Version=EM64W-G09RevD.01|State=1-A|HF=0.0095354|RMSD=6.8 67e-009|RMSF=7.611e-006|Dipole=0.2882787,-0.4000184,0.5800562|PG=C01 [ X(C8H8O2S1)]||@ THERE ARE TWO THINGS THAT EVERYBODY THINKS THEY CAN DO BETTER THAN ANYONE ELSE - PUNCH THE FIRE, AND EDIT A DAILY PAPER. -- UNCLE ESEK, "CENTURY MAGAZINE", 1885 Job cpu time: 0 days 0 hours 0 minutes 20.0 seconds. File lengths (MBytes): RWF= 29 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sat Mar 10 16:16:31 2018. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,24=100,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Exercise 2\exo_extra_work\exo_extra_transitionstate_attempt1.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,1.418679081,0.237019695,-0.3422805332 C,0,1.1536505147,-1.2110506822,-0.5568217002 C,0,-0.3342623677,-0.0231964287,1.4285134297 C,0,0.6056325987,0.8773225674,0.7254381285 C,0,0.7222851526,-1.9958549371,0.5099888991 H,0,0.8434607934,-3.073394614,0.4947137389 C,0,-0.0511286653,-1.3785286933,1.5144080323 H,0,-0.5190106347,-1.994008579,2.2833678605 H,0,-1.0074027408,0.4471506893,2.1459586018 H,0,1.5700033971,-1.6667769696,-1.4572703328 O,0,-0.5906968212,-0.9037352695,-1.2924276833 C,0,0.7133494953,2.1724489562,1.057610168 H,0,0.1205946622,2.6373353575,1.8315604154 H,0,1.3920906798,2.8598797475,0.5756473188 C,0,2.3429016467,0.8786703484,-1.0700543076 H,0,2.5831816534,1.9250328939,-0.9390350154 H,0,2.9232262731,0.4051214011,-1.8489763844 S,0,-1.5939027421,-0.1509653141,-0.5227416307 O,0,-2.0830299761,1.1792168311,-0.6832190053 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4877 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.487 calculate D2E/DX2 analytically ! ! R3 R(1,15) 1.34 calculate D2E/DX2 analytically ! ! R4 R(2,5) 1.3929 calculate D2E/DX2 analytically ! ! R5 R(2,10) 1.0917 calculate D2E/DX2 analytically ! ! R6 R(2,11) 1.9179 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.4794 calculate D2E/DX2 analytically ! ! R8 R(3,7) 1.3873 calculate D2E/DX2 analytically ! ! R9 R(3,9) 1.0904 calculate D2E/DX2 analytically ! ! R10 R(3,18) 2.326 calculate D2E/DX2 analytically ! ! R11 R(4,12) 1.3414 calculate D2E/DX2 analytically ! ! R12 R(5,6) 1.0844 calculate D2E/DX2 analytically ! ! R13 R(5,7) 1.41 calculate D2E/DX2 analytically ! ! R14 R(7,8) 1.0904 calculate D2E/DX2 analytically ! ! R15 R(11,18) 1.4716 calculate D2E/DX2 analytically ! ! R16 R(12,13) 1.08 calculate D2E/DX2 analytically ! ! R17 R(12,14) 1.0796 calculate D2E/DX2 analytically ! ! R18 R(15,16) 1.0816 calculate D2E/DX2 analytically ! ! R19 R(15,17) 1.0806 calculate D2E/DX2 analytically ! ! R20 R(18,19) 1.4263 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 115.1691 calculate D2E/DX2 analytically ! ! A2 A(2,1,15) 120.7072 calculate D2E/DX2 analytically ! ! A3 A(4,1,15) 124.1197 calculate D2E/DX2 analytically ! ! A4 A(1,2,5) 119.5487 calculate D2E/DX2 analytically ! ! A5 A(1,2,10) 117.2151 calculate D2E/DX2 analytically ! ! A6 A(1,2,11) 93.5185 calculate D2E/DX2 analytically ! ! A7 A(5,2,10) 120.9726 calculate D2E/DX2 analytically ! ! A8 A(5,2,11) 95.876 calculate D2E/DX2 analytically ! ! A9 A(10,2,11) 95.5896 calculate D2E/DX2 analytically ! ! A10 A(4,3,7) 119.6338 calculate D2E/DX2 analytically ! ! A11 A(4,3,9) 116.2514 calculate D2E/DX2 analytically ! ! A12 A(4,3,18) 88.7863 calculate D2E/DX2 analytically ! ! A13 A(7,3,9) 120.4418 calculate D2E/DX2 analytically ! ! A14 A(7,3,18) 96.2462 calculate D2E/DX2 analytically ! ! A15 A(9,3,18) 103.9648 calculate D2E/DX2 analytically ! ! A16 A(1,4,3) 115.2466 calculate D2E/DX2 analytically ! ! A17 A(1,4,12) 123.3444 calculate D2E/DX2 analytically ! ! A18 A(3,4,12) 121.4024 calculate D2E/DX2 analytically ! ! A19 A(2,5,6) 120.9618 calculate D2E/DX2 analytically ! ! A20 A(2,5,7) 117.9554 calculate D2E/DX2 analytically ! ! A21 A(6,5,7) 120.4215 calculate D2E/DX2 analytically ! ! A22 A(3,7,5) 119.7085 calculate D2E/DX2 analytically ! ! A23 A(3,7,8) 120.5002 calculate D2E/DX2 analytically ! ! A24 A(5,7,8) 119.3788 calculate D2E/DX2 analytically ! ! A25 A(2,11,18) 120.0924 calculate D2E/DX2 analytically ! ! A26 A(4,12,13) 123.2968 calculate D2E/DX2 analytically ! ! A27 A(4,12,14) 123.6918 calculate D2E/DX2 analytically ! ! A28 A(13,12,14) 113.0091 calculate D2E/DX2 analytically ! ! A29 A(1,15,16) 123.4152 calculate D2E/DX2 analytically ! ! A30 A(1,15,17) 123.5076 calculate D2E/DX2 analytically ! ! A31 A(16,15,17) 113.0771 calculate D2E/DX2 analytically ! ! A32 A(3,18,11) 95.6057 calculate D2E/DX2 analytically ! ! A33 A(3,18,19) 103.2303 calculate D2E/DX2 analytically ! ! A34 A(11,18,19) 130.6927 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,5) -29.3302 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,10) 167.5831 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,11) 69.4568 calculate D2E/DX2 analytically ! ! D4 D(15,1,2,5) 149.9701 calculate D2E/DX2 analytically ! ! D5 D(15,1,2,10) -13.1166 calculate D2E/DX2 analytically ! ! D6 D(15,1,2,11) -111.2429 calculate D2E/DX2 analytically ! ! D7 D(2,1,4,3) 0.7463 calculate D2E/DX2 analytically ! ! D8 D(2,1,4,12) 179.8264 calculate D2E/DX2 analytically ! ! D9 D(15,1,4,3) -178.5271 calculate D2E/DX2 analytically ! ! D10 D(15,1,4,12) 0.553 calculate D2E/DX2 analytically ! ! D11 D(2,1,15,16) -178.8865 calculate D2E/DX2 analytically ! ! D12 D(2,1,15,17) 1.2353 calculate D2E/DX2 analytically ! ! D13 D(4,1,15,16) 0.3485 calculate D2E/DX2 analytically ! ! D14 D(4,1,15,17) -179.5296 calculate D2E/DX2 analytically ! ! D15 D(1,2,5,6) -158.8211 calculate D2E/DX2 analytically ! ! D16 D(1,2,5,7) 30.4613 calculate D2E/DX2 analytically ! ! D17 D(10,2,5,6) 3.6166 calculate D2E/DX2 analytically ! ! D18 D(10,2,5,7) -167.1009 calculate D2E/DX2 analytically ! ! D19 D(11,2,5,6) 103.7519 calculate D2E/DX2 analytically ! ! D20 D(11,2,5,7) -66.9657 calculate D2E/DX2 analytically ! ! D21 D(1,2,11,18) -56.0188 calculate D2E/DX2 analytically ! ! D22 D(5,2,11,18) 64.1821 calculate D2E/DX2 analytically ! ! D23 D(10,2,11,18) -173.8198 calculate D2E/DX2 analytically ! ! D24 D(7,3,4,1) 27.2805 calculate D2E/DX2 analytically ! ! D25 D(7,3,4,12) -151.8192 calculate D2E/DX2 analytically ! ! D26 D(9,3,4,1) -174.2087 calculate D2E/DX2 analytically ! ! D27 D(9,3,4,12) 6.6916 calculate D2E/DX2 analytically ! ! D28 D(18,3,4,1) -69.2164 calculate D2E/DX2 analytically ! ! D29 D(18,3,4,12) 111.6839 calculate D2E/DX2 analytically ! ! D30 D(4,3,7,5) -28.164 calculate D2E/DX2 analytically ! ! D31 D(4,3,7,8) 159.2518 calculate D2E/DX2 analytically ! ! D32 D(9,3,7,5) 174.2364 calculate D2E/DX2 analytically ! ! D33 D(9,3,7,8) 1.6522 calculate D2E/DX2 analytically ! ! D34 D(18,3,7,5) 63.9992 calculate D2E/DX2 analytically ! ! D35 D(18,3,7,8) -108.5849 calculate D2E/DX2 analytically ! ! D36 D(4,3,18,11) 68.2789 calculate D2E/DX2 analytically ! ! D37 D(4,3,18,19) -65.834 calculate D2E/DX2 analytically ! ! D38 D(7,3,18,11) -51.4041 calculate D2E/DX2 analytically ! ! D39 D(7,3,18,19) 174.4831 calculate D2E/DX2 analytically ! ! D40 D(9,3,18,11) -174.9379 calculate D2E/DX2 analytically ! ! D41 D(9,3,18,19) 50.9492 calculate D2E/DX2 analytically ! ! D42 D(1,4,12,13) 179.8371 calculate D2E/DX2 analytically ! ! D43 D(1,4,12,14) 0.4304 calculate D2E/DX2 analytically ! ! D44 D(3,4,12,13) -1.1377 calculate D2E/DX2 analytically ! ! D45 D(3,4,12,14) 179.4556 calculate D2E/DX2 analytically ! ! D46 D(2,5,7,3) -1.2714 calculate D2E/DX2 analytically ! ! D47 D(2,5,7,8) 171.3963 calculate D2E/DX2 analytically ! ! D48 D(6,5,7,3) -172.0412 calculate D2E/DX2 analytically ! ! D49 D(6,5,7,8) 0.6265 calculate D2E/DX2 analytically ! ! D50 D(2,11,18,3) -7.1063 calculate D2E/DX2 analytically ! ! D51 D(2,11,18,19) 105.7052 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.418679 0.237020 -0.342281 2 6 0 1.153651 -1.211051 -0.556822 3 6 0 -0.334262 -0.023196 1.428513 4 6 0 0.605633 0.877323 0.725438 5 6 0 0.722285 -1.995855 0.509989 6 1 0 0.843461 -3.073395 0.494714 7 6 0 -0.051129 -1.378529 1.514408 8 1 0 -0.519011 -1.994009 2.283368 9 1 0 -1.007403 0.447151 2.145959 10 1 0 1.570003 -1.666777 -1.457270 11 8 0 -0.590697 -0.903735 -1.292428 12 6 0 0.713349 2.172449 1.057610 13 1 0 0.120595 2.637335 1.831560 14 1 0 1.392091 2.859880 0.575647 15 6 0 2.342902 0.878670 -1.070054 16 1 0 2.583182 1.925033 -0.939035 17 1 0 2.923226 0.405121 -1.848976 18 16 0 -1.593903 -0.150965 -0.522742 19 8 0 -2.083030 1.179217 -0.683219 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487675 0.000000 3 C 2.505240 2.750716 0.000000 4 C 1.486962 2.511139 1.479409 0.000000 5 C 2.489389 1.392867 2.418959 2.883605 0.000000 6 H 3.462698 2.161081 3.400400 3.964589 1.084439 7 C 2.866640 2.401986 1.387252 2.478442 1.410007 8 H 3.952994 3.387845 2.156156 3.454925 2.164646 9 H 3.481575 3.837291 1.090446 2.191988 3.411231 10 H 2.211457 1.091716 3.828228 3.488075 2.167263 11 O 2.498338 1.917891 2.871346 2.945361 2.483013 12 C 2.490596 3.774695 2.460878 1.341377 4.204132 13 H 3.488857 4.645605 2.729060 2.134576 4.855413 14 H 2.778973 4.232235 3.466959 2.138103 4.902154 15 C 1.339984 2.458589 3.771394 2.498379 3.658665 16 H 2.135783 3.467660 4.232300 2.789062 4.575584 17 H 2.135896 2.722696 4.640757 3.495973 4.021635 18 S 3.042819 2.945164 2.326030 2.730070 3.136061 19 O 3.642244 4.025600 2.993894 3.050305 4.401661 6 7 8 9 10 6 H 0.000000 7 C 2.170861 0.000000 8 H 2.494130 1.090426 0.000000 9 H 4.306570 2.155556 2.493324 0.000000 10 H 2.513300 3.397356 4.296910 4.908663 0.000000 11 O 3.155646 2.897394 3.739004 3.717666 2.297397 12 C 5.277562 3.660947 4.514484 2.668735 4.668847 13 H 5.909495 4.032027 4.697081 2.483573 5.607368 14 H 5.959135 4.574742 5.488975 3.747627 4.965383 15 C 4.507287 4.183990 5.261964 4.664063 2.688235 16 H 5.483297 4.885949 5.946963 4.959195 3.767784 17 H 4.681707 4.831206 5.889065 5.604562 2.505476 18 S 3.939105 2.834968 3.525117 2.797085 3.630610 19 O 5.294958 3.937036 4.616942 3.114023 4.695049 11 12 13 14 15 11 O 0.000000 12 C 4.084865 0.000000 13 H 4.775397 1.080035 0.000000 14 H 4.646068 1.079601 1.800985 0.000000 15 C 3.439828 2.975947 4.055973 2.745463 0.000000 16 H 4.266183 2.746649 3.774640 2.141705 1.081561 17 H 3.790845 4.056507 5.136524 3.774787 1.080622 18 S 1.471564 3.635819 4.031980 4.380388 4.105865 19 O 2.633796 3.440456 3.647765 4.060275 4.452959 16 17 18 19 16 H 0.000000 17 H 1.803817 0.000000 18 S 4.683066 4.740526 0.000000 19 O 4.732358 5.198155 1.426318 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.419864 -0.003410 -0.389778 2 6 0 0.904581 -1.391328 -0.535871 3 6 0 -0.270411 0.097278 1.456585 4 6 0 0.775554 0.800806 0.682209 5 6 0 0.395221 -2.055683 0.577351 6 1 0 0.331764 -3.138018 0.600449 7 6 0 -0.216796 -1.282928 1.585519 8 1 0 -0.746892 -1.784070 2.396002 9 1 0 -0.821441 0.698780 2.180211 10 1 0 1.197021 -1.940646 -1.432851 11 8 0 -0.794042 -0.815367 -1.215028 12 6 0 1.115394 2.068783 0.957956 13 1 0 0.645130 2.653053 1.735102 14 1 0 1.878165 2.614237 0.422980 15 6 0 2.405545 0.447044 -1.177866 16 1 0 2.824826 1.440838 -1.098159 17 1 0 2.861883 -0.143801 -1.959149 18 16 0 -1.619980 0.122261 -0.437736 19 8 0 -1.884019 1.510378 -0.632151 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2955467 1.1016584 0.9364195 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 2.683154627654 -0.006443736323 -0.736574132470 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 1.709410884537 -2.629228481293 -1.012649990152 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 -0.511002922707 0.183828973433 2.752547388710 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 1.465584327663 1.513303164760 1.289188559329 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C5 Shell 5 SP 6 bf 17 - 20 0.746859734654 -3.884677916302 1.091034559301 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H6 Shell 6 S 6 bf 21 - 21 0.626943278683 -5.929993974717 1.134684598773 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C7 Shell 7 SP 6 bf 22 - 25 -0.409685510134 -2.424383129393 2.996196509175 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H8 Shell 8 S 6 bf 26 - 26 -1.411422232607 -3.371403184587 4.527788338504 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H9 Shell 9 S 6 bf 27 - 27 -1.552298009545 1.320503004354 4.120001130739 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H10 Shell 10 S 6 bf 28 - 28 2.262041350512 -3.667288905720 -2.707696311522 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom O11 Shell 11 SP 6 bf 29 - 32 -1.500522301501 -1.540819950586 -2.296070061236 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom C12 Shell 12 SP 6 bf 33 - 36 2.107790119879 3.909432484251 1.810273957866 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H13 Shell 13 S 6 bf 37 - 37 1.219119365366 5.013542997461 3.278867847921 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H14 Shell 14 S 6 bf 38 - 38 3.549217974430 4.940192666896 0.799316932471 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C15 Shell 15 SP 6 bf 39 - 42 4.545821099256 0.844790648671 -2.225844492792 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H16 Shell 16 S 6 bf 43 - 43 5.338146715681 2.722788341167 -2.075220518148 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H17 Shell 17 S 6 bf 44 - 44 5.408175439702 -0.271743826501 -3.702255159823 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom S18 Shell 18 SPD 6 bf 45 - 53 -3.061319023621 0.231039100654 -0.827201501173 0.1312982083D+02 -0.9737395526D-02 -0.8104943356D-02 0.6633434386D-02 0.3780719926D+01 -0.7265876782D-01 -0.1715478915D-01 0.5958177963D-01 0.1487051804D+01 -0.1716155198D+00 0.7369785762D-01 0.2401949582D+00 0.6796332161D+00 0.1289776243D+00 0.3965149986D+00 0.4648114679D+00 0.3382303503D+00 0.7288614510D+00 0.4978084880D+00 0.3434092326D+00 0.1737022754D+00 0.3013317422D+00 0.1174825823D+00 0.5389056980D-01 Atom O19 Shell 19 SP 6 bf 54 - 57 -3.560279407137 2.854200603630 -1.194592063007 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 349.5564273440 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Exercise 2\exo_extra_work\exo_extra_transitionstate_attempt1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.953541073983E-02 A.U. after 2 cycles NFock= 1 Conv=0.87D-09 -V/T= 1.0003 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 60 RMS=3.00D-01 Max=3.33D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=9.18D-02 Max=9.82D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=2.44D-02 Max=2.81D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=7.77D-03 Max=6.29D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=2.14D-03 Max=1.99D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=6.02D-04 Max=4.57D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=1.71D-04 Max=1.80D-03 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=5.70D-05 Max=4.49D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 60 RMS=1.23D-05 Max=1.19D-04 NDo= 60 LinEq1: Iter= 9 NonCon= 50 RMS=3.18D-06 Max=2.30D-05 NDo= 60 LinEq1: Iter= 10 NonCon= 26 RMS=7.24D-07 Max=6.45D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=1.21D-07 Max=1.31D-06 NDo= 60 LinEq1: Iter= 12 NonCon= 3 RMS=2.78D-08 Max=2.85D-07 NDo= 60 LinEq1: Iter= 13 NonCon= 0 RMS=6.26D-09 Max=4.34D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 13 iterations. Isotropic polarizability for W= 0.000000 105.38 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.16840 -1.10719 -1.07129 -1.01435 -0.99006 Alpha occ. eigenvalues -- -0.89902 -0.84810 -0.77212 -0.74855 -0.71658 Alpha occ. eigenvalues -- -0.63358 -0.60732 -0.60120 -0.58670 -0.54654 Alpha occ. eigenvalues -- -0.53932 -0.52506 -0.51866 -0.51034 -0.49099 Alpha occ. eigenvalues -- -0.47188 -0.45400 -0.44348 -0.43331 -0.42618 Alpha occ. eigenvalues -- -0.40267 -0.36911 -0.35011 -0.30769 Alpha virt. eigenvalues -- -0.03077 -0.01505 0.02235 0.02840 0.04469 Alpha virt. eigenvalues -- 0.08418 0.10158 0.13394 0.13874 0.15208 Alpha virt. eigenvalues -- 0.16633 0.17305 0.18841 0.19594 0.20803 Alpha virt. eigenvalues -- 0.20987 0.21169 0.21469 0.21974 0.22278 Alpha virt. eigenvalues -- 0.22700 0.22842 0.23895 0.27503 0.28501 Alpha virt. eigenvalues -- 0.29042 0.29769 0.32658 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16840 -1.10719 -1.07129 -1.01435 -0.99006 1 1 C 1S 0.09644 -0.29679 -0.24422 -0.34322 0.25809 2 1PX -0.03862 0.04826 -0.00093 -0.09980 0.08189 3 1PY -0.00442 0.03581 -0.00905 -0.13132 -0.13767 4 1PZ 0.01846 -0.03499 -0.02840 0.05442 -0.14811 5 2 C 1S 0.08533 -0.30695 -0.16296 0.07353 0.37936 6 1PX -0.02479 0.03353 -0.03788 -0.08468 0.03941 7 1PY 0.03187 -0.05140 -0.02829 -0.11769 0.01504 8 1PZ 0.02667 -0.07937 -0.05408 0.10503 0.00061 9 3 C 1S 0.13616 -0.25198 -0.18773 0.16742 -0.33903 10 1PX 0.00152 -0.06310 -0.05362 -0.03932 -0.04864 11 1PY -0.01138 0.07122 0.01110 -0.16976 -0.05828 12 1PZ -0.05515 0.04925 0.02273 0.03357 0.00312 13 4 C 1S 0.12210 -0.26240 -0.25366 -0.26372 -0.35629 14 1PX -0.03358 0.00489 -0.00991 -0.11111 0.06804 15 1PY -0.03010 0.07159 0.01761 -0.11340 -0.12596 16 1PZ -0.01255 0.01808 0.00648 0.07665 -0.13452 17 5 C 1S 0.07804 -0.28547 -0.14933 0.33858 0.18678 18 1PX -0.00907 0.00761 -0.01282 -0.05067 0.06065 19 1PY 0.04381 -0.11365 -0.05608 0.06450 0.01347 20 1PZ -0.00470 0.01953 -0.00359 0.05451 -0.11476 21 6 H 1S 0.01823 -0.08183 -0.04332 0.12602 0.07646 22 7 C 1S 0.09751 -0.28311 -0.16281 0.39603 -0.11298 23 1PX 0.00428 -0.03996 -0.03121 0.01928 0.03169 24 1PY 0.03262 -0.04340 -0.03444 -0.00731 -0.12225 25 1PZ -0.03771 0.08731 0.03372 -0.06431 -0.04832 26 8 H 1S 0.02571 -0.08309 -0.04972 0.15432 -0.04956 27 9 H 1S 0.04513 -0.06920 -0.06746 0.04974 -0.16008 28 10 H 1S 0.02076 -0.09669 -0.05223 0.00665 0.17539 29 11 O 1S 0.37394 -0.27253 0.59743 -0.10087 0.01972 30 1PX -0.09401 -0.01977 -0.13311 0.02329 0.05901 31 1PY 0.16047 -0.01282 0.12026 -0.03725 -0.02313 32 1PZ 0.11540 -0.08208 0.09272 0.00979 0.00277 33 12 C 1S 0.04182 -0.10387 -0.14565 -0.28326 -0.36014 34 1PX -0.01340 0.01271 0.01484 -0.00356 0.05867 35 1PY -0.02799 0.06517 0.07020 0.08497 0.10817 36 1PZ -0.00763 0.01556 0.01749 0.04934 -0.00808 37 13 H 1S 0.01455 -0.03218 -0.04941 -0.09148 -0.15499 38 14 H 1S 0.01222 -0.03657 -0.05408 -0.13037 -0.11568 39 15 C 1S 0.02796 -0.12922 -0.14398 -0.36936 0.27122 40 1PX -0.01888 0.05785 0.04949 0.08636 -0.05891 41 1PY -0.00559 0.02883 0.01940 0.01334 -0.08020 42 1PZ 0.01251 -0.04590 -0.04692 -0.07869 0.02172 43 16 H 1S 0.00938 -0.04277 -0.05451 -0.15692 0.07424 44 17 H 1S 0.00801 -0.04390 -0.04802 -0.13011 0.12841 45 18 S 1S 0.61123 0.09347 0.11901 -0.00071 -0.01373 46 1PX 0.10424 -0.14129 0.14557 -0.02208 -0.02978 47 1PY 0.13477 0.27084 -0.30285 0.02926 0.03419 48 1PZ -0.12858 -0.01761 -0.14970 0.05175 -0.03986 49 1D 0 -0.03979 -0.02147 0.01107 -0.00166 -0.00920 50 1D+1 -0.02007 0.00939 -0.03639 0.00886 -0.00191 51 1D-1 0.01503 -0.02113 0.04633 -0.00977 -0.00682 52 1D+2 -0.05943 -0.04308 0.01948 -0.00415 -0.00795 53 1D-2 -0.05842 -0.00229 -0.02862 0.00222 -0.00452 54 19 O 1S 0.47375 0.42950 -0.33884 0.05217 0.09467 55 1PX 0.07201 0.01594 -0.00632 -0.00253 -0.00487 56 1PY -0.25713 -0.15227 0.07582 -0.01190 -0.02037 57 1PZ 0.02068 0.02004 -0.03884 0.01026 -0.00906 6 7 8 9 10 O O O O O Eigenvalues -- -0.89902 -0.84810 -0.77212 -0.74855 -0.71658 1 1 C 1S 0.11453 -0.15042 -0.23553 -0.10147 0.18763 2 1PX 0.15810 0.17223 0.10661 0.04913 -0.04386 3 1PY 0.10561 0.14112 -0.17717 -0.00786 -0.17911 4 1PZ -0.11523 -0.08501 -0.21662 -0.03607 -0.06270 5 2 C 1S -0.33545 -0.18360 0.25068 0.03586 0.13538 6 1PX 0.05834 -0.05445 0.02310 0.03271 0.13164 7 1PY 0.12476 -0.14170 -0.12683 -0.11893 0.20571 8 1PZ -0.05987 0.06647 -0.16671 0.07628 -0.11319 9 3 C 1S 0.26471 -0.26042 0.27557 0.04582 -0.13658 10 1PX -0.06613 -0.04451 -0.12066 -0.06005 -0.12138 11 1PY -0.15826 -0.10308 0.05333 0.10341 -0.22556 12 1PZ 0.07081 0.06081 0.16305 -0.06817 0.08525 13 4 C 1S -0.14364 -0.12558 -0.21663 -0.03469 -0.20505 14 1PX -0.04406 0.13563 -0.14335 -0.08778 0.13445 15 1PY -0.15778 0.24447 0.14884 0.02405 0.07254 16 1PZ -0.02109 0.00192 0.22550 0.04796 -0.10414 17 5 C 1S -0.24214 0.32344 -0.10588 0.11443 -0.23692 18 1PX -0.09571 -0.09882 0.06966 0.05358 -0.02414 19 1PY 0.02690 -0.08062 -0.00925 -0.05518 0.13166 20 1PZ 0.19829 0.16182 -0.17870 -0.08840 0.07240 21 6 H 1S -0.11857 0.19702 -0.04709 0.08137 -0.18726 22 7 C 1S 0.29883 0.26216 -0.04297 -0.15157 0.21143 23 1PX -0.07650 0.01659 -0.08200 0.01040 -0.11090 24 1PY 0.13489 -0.25074 0.19086 0.00724 0.01519 25 1PZ 0.09299 -0.02094 0.09139 -0.08067 0.13658 26 8 H 1S 0.15837 0.17143 -0.00710 -0.11082 0.18936 27 9 H 1S 0.11424 -0.11201 0.24348 0.04733 -0.06642 28 10 H 1S -0.14881 -0.07831 0.24036 0.01707 0.07500 29 11 O 1S -0.05035 0.05062 0.13592 -0.46264 -0.15592 30 1PX -0.06765 -0.08124 0.09722 -0.18375 -0.01985 31 1PY 0.04199 -0.00063 -0.08553 0.16075 0.08153 32 1PZ -0.00740 -0.02128 -0.03067 0.16081 0.04603 33 12 C 1S -0.31329 0.32633 0.18665 -0.00423 0.24493 34 1PX 0.01842 0.05536 -0.03910 -0.02799 0.09298 35 1PY 0.03382 0.06702 0.13313 0.01885 0.20265 36 1PZ 0.00026 -0.01790 0.10704 0.02073 0.00347 37 13 H 1S -0.13801 0.15016 0.18451 0.01917 0.16158 38 14 H 1S -0.12192 0.20297 0.08706 -0.01002 0.20651 39 15 C 1S 0.37686 0.25398 0.17507 0.10572 -0.22437 40 1PX -0.01631 0.06088 0.11032 0.06739 -0.15778 41 1PY -0.00808 0.06979 -0.04448 0.01535 -0.12664 42 1PZ 0.01200 -0.02087 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0.00000 1.04501 43 16 H 1S 0.00000 0.00000 0.83887 44 17 H 1S 0.00000 0.00000 0.00000 0.84340 45 18 S 1S 0.00000 0.00000 0.00000 0.00000 1.88224 46 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 50 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 51 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 52 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 53 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 54 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 1PX 0.81778 47 1PY 0.00000 0.79138 48 1PZ 0.00000 0.00000 0.86869 49 1D 0 0.00000 0.00000 0.00000 0.06627 50 1D+1 0.00000 0.00000 0.00000 0.00000 0.02983 51 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 52 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 53 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 54 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 1D-1 0.09131 52 1D+2 0.00000 0.12345 53 1D-2 0.00000 0.00000 0.15908 54 19 O 1S 0.00000 0.00000 0.00000 1.87500 55 1PX 0.00000 0.00000 0.00000 0.00000 1.59876 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 56 1PY 1.44903 57 1PZ 0.00000 1.68964 Gross orbital populations: 1 1 1 C 1S 1.10024 2 1PX 0.97743 3 1PY 0.96960 4 1PZ 0.97454 5 2 C 1S 1.12765 6 1PX 0.80891 7 1PY 0.95529 8 1PZ 0.98537 9 3 C 1S 1.12057 10 1PX 1.08894 11 1PY 1.02303 12 1PZ 1.11327 13 4 C 1S 1.08380 14 1PX 0.94746 15 1PY 0.95043 16 1PZ 0.94875 17 5 C 1S 1.10374 18 1PX 1.13446 19 1PY 1.08363 20 1PZ 1.01796 21 6 H 1S 0.83327 22 7 C 1S 1.10802 23 1PX 0.94274 24 1PY 0.97488 25 1PZ 0.97999 26 8 H 1S 0.86340 27 9 H 1S 0.83223 28 10 H 1S 0.85682 29 11 O 1S 1.88944 30 1PX 1.51472 31 1PY 1.55323 32 1PZ 1.65349 33 12 C 1S 1.12164 34 1PX 1.09721 35 1PY 1.03471 36 1PZ 1.10444 37 13 H 1S 0.83898 38 14 H 1S 0.84105 39 15 C 1S 1.12366 40 1PX 1.02646 41 1PY 1.12477 42 1PZ 1.04501 43 16 H 1S 0.83887 44 17 H 1S 0.84340 45 18 S 1S 1.88224 46 1PX 0.81778 47 1PY 0.79138 48 1PZ 0.86869 49 1D 0 0.06627 50 1D+1 0.02983 51 1D-1 0.09131 52 1D+2 0.12345 53 1D-2 0.15908 54 19 O 1S 1.87500 55 1PX 1.59876 56 1PY 1.44903 57 1PZ 1.68964 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.021811 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.877221 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.345815 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.930439 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.339795 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.833273 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.005645 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.863395 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.832234 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.856824 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 6.610880 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.357995 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.838984 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.841049 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.319898 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.838873 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.843403 0.000000 18 S 0.000000 0.000000 0.000000 0.000000 0.000000 4.830034 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 H 0.000000 7 C 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 O 0.000000 12 C 0.000000 13 H 0.000000 14 H 0.000000 15 C 0.000000 16 H 0.000000 17 H 0.000000 18 S 0.000000 19 O 6.612430 Mulliken charges: 1 1 C -0.021811 2 C 0.122779 3 C -0.345815 4 C 0.069561 5 C -0.339795 6 H 0.166727 7 C -0.005645 8 H 0.136605 9 H 0.167766 10 H 0.143176 11 O -0.610880 12 C -0.357995 13 H 0.161016 14 H 0.158951 15 C -0.319898 16 H 0.161127 17 H 0.156597 18 S 1.169966 19 O -0.612430 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.021811 2 C 0.265955 3 C -0.178049 4 C 0.069561 5 C -0.173068 7 C 0.130959 11 O -0.610880 12 C -0.038029 15 C -0.002175 18 S 1.169966 19 O -0.612430 APT charges: 1 1 C -0.021230 2 C 0.317499 3 C -0.604872 4 C 0.124502 5 C -0.749282 6 H 0.217135 7 C 0.316087 8 H 0.156111 9 H 0.180124 10 H 0.142617 11 O -0.518590 12 C -0.441844 13 H 0.213615 14 H 0.158398 15 C -0.384249 16 H 0.162702 17 H 0.211957 18 S 1.197417 19 O -0.678092 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.021230 2 C 0.460116 3 C -0.424749 4 C 0.124502 5 C -0.532147 7 C 0.472197 11 O -0.518590 12 C -0.069831 15 C -0.009591 18 S 1.197417 19 O -0.678092 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.6159 Y= -1.0779 Z= 1.4843 Tot= 1.9350 N-N= 3.495564273440D+02 E-N=-6.274468820983D+02 KE=-3.453926701395D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.168402 -0.927401 2 O -1.107192 -1.027450 3 O -1.071290 -0.930953 4 O -1.014354 -1.021956 5 O -0.990057 -1.003305 6 O -0.899024 -0.909158 7 O -0.848100 -0.862477 8 O -0.772122 -0.773511 9 O -0.748552 -0.638218 10 O -0.716585 -0.719267 11 O -0.633577 -0.629361 12 O -0.607320 -0.580561 13 O -0.601198 -0.604274 14 O -0.586699 -0.497760 15 O -0.546542 -0.405668 16 O -0.539325 -0.465004 17 O -0.525064 -0.511808 18 O -0.518661 -0.434502 19 O -0.510338 -0.528877 20 O -0.490991 -0.485151 21 O -0.471883 -0.380371 22 O -0.454001 -0.435147 23 O -0.443476 -0.394751 24 O -0.433307 -0.382299 25 O -0.426179 -0.355274 26 O -0.402669 -0.386086 27 O -0.369114 -0.361195 28 O -0.350111 -0.281331 29 O -0.307686 -0.336517 30 V -0.030771 -0.281991 31 V -0.015047 -0.177752 32 V 0.022353 -0.140963 33 V 0.028405 -0.244861 34 V 0.044691 -0.247391 35 V 0.084179 -0.211997 36 V 0.101578 -0.068055 37 V 0.133940 -0.221184 38 V 0.138739 -0.224524 39 V 0.152077 -0.239704 40 V 0.166333 -0.180794 41 V 0.173049 -0.214224 42 V 0.188407 -0.249083 43 V 0.195938 -0.212923 44 V 0.208031 -0.210159 45 V 0.209866 -0.233923 46 V 0.211692 -0.217168 47 V 0.214693 -0.225438 48 V 0.219739 -0.241851 49 V 0.222782 -0.243526 50 V 0.227004 -0.244677 51 V 0.228418 -0.232240 52 V 0.238947 -0.253144 53 V 0.275028 -0.067960 54 V 0.285014 -0.126670 55 V 0.290415 -0.107163 56 V 0.297693 -0.108783 57 V 0.326578 -0.045356 Total kinetic energy from orbitals=-3.453926701395D+01 Exact polarizability: 93.875 -11.225 130.074 -19.087 6.218 92.189 Approx polarizability: 69.778 -17.939 123.281 -17.790 5.502 75.206 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 --- -482.7895 -1.6400 -1.1434 -0.0808 0.0292 0.4261 Low frequencies --- 2.0232 53.3804 97.6265 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 31.9160242 14.0330609 46.6113296 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 -- -482.7895 53.3804 97.6265 Red. masses -- 9.3130 4.0843 6.4755 Frc consts -- 1.2790 0.0069 0.0364 IR Inten -- 36.8369 0.2384 1.9964 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.04 0.02 0.07 -0.04 0.02 0.06 0.00 0.00 2 6 0.45 -0.19 0.25 -0.02 0.00 -0.06 0.02 0.01 0.03 3 6 0.24 -0.05 0.29 0.05 -0.01 -0.01 -0.02 0.11 -0.07 4 6 0.01 -0.02 0.00 -0.01 0.01 -0.07 0.11 0.02 0.01 5 6 0.07 -0.02 -0.07 -0.02 -0.01 -0.07 -0.05 0.06 0.03 6 1 -0.28 -0.01 -0.07 -0.07 -0.01 -0.10 -0.07 0.07 0.07 7 6 -0.02 0.07 0.05 0.04 -0.01 -0.03 -0.07 0.11 -0.02 8 1 -0.22 -0.06 -0.16 0.07 -0.02 -0.01 -0.13 0.16 -0.03 9 1 0.11 0.02 0.13 0.08 -0.02 0.03 -0.04 0.16 -0.13 10 1 0.31 -0.08 0.14 -0.06 0.03 -0.08 0.03 -0.03 0.06 11 8 -0.36 0.13 -0.14 0.00 0.09 -0.02 0.10 0.09 -0.08 12 6 -0.01 0.00 -0.02 -0.15 0.08 -0.21 0.32 -0.06 0.14 13 1 0.01 -0.01 0.00 -0.21 0.12 -0.28 0.38 -0.05 0.17 14 1 -0.05 0.01 -0.06 -0.21 0.10 -0.28 0.45 -0.15 0.24 15 6 -0.02 0.02 -0.01 0.25 -0.14 0.19 0.07 -0.05 -0.02 16 1 -0.11 0.06 -0.09 0.35 -0.19 0.28 0.10 -0.06 -0.04 17 1 0.03 0.01 0.03 0.32 -0.17 0.25 0.04 -0.07 -0.01 18 16 -0.07 0.02 -0.13 -0.02 0.01 0.04 -0.03 -0.06 -0.05 19 8 -0.04 0.01 0.01 -0.13 0.00 0.14 -0.41 -0.12 0.07 4 5 6 A A A Frequencies -- 146.6901 181.2675 222.1830 Red. masses -- 6.8156 10.3135 5.5513 Frc consts -- 0.0864 0.1997 0.1615 IR Inten -- 5.2123 0.3184 14.9330 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.07 0.03 0.01 0.07 -0.04 -0.08 0.05 0.04 2 6 0.04 -0.09 0.12 0.04 0.06 0.00 -0.22 0.10 -0.07 3 6 -0.06 -0.01 0.00 -0.11 0.14 -0.15 0.22 0.03 0.28 4 6 -0.04 -0.04 -0.01 -0.02 0.10 -0.08 0.06 0.05 0.12 5 6 -0.08 -0.05 0.10 -0.03 0.12 -0.01 -0.22 0.05 -0.09 6 1 -0.10 -0.04 0.13 -0.04 0.12 0.03 -0.38 0.06 -0.21 7 6 -0.12 -0.01 0.04 -0.12 0.16 -0.09 0.03 0.02 0.09 8 1 -0.18 0.04 0.03 -0.20 0.18 -0.12 0.07 0.00 0.10 9 1 -0.07 0.03 -0.04 -0.18 0.20 -0.24 0.30 0.02 0.34 10 1 0.12 -0.16 0.19 0.07 0.04 0.02 -0.19 0.12 -0.08 11 8 0.25 0.14 -0.13 -0.14 -0.14 -0.12 0.04 -0.03 -0.16 12 6 -0.14 0.02 -0.13 0.12 0.04 0.03 0.03 0.10 -0.01 13 1 -0.21 0.07 -0.21 0.11 0.05 0.02 0.15 0.11 0.04 14 1 -0.16 0.01 -0.17 0.23 -0.02 0.13 -0.11 0.12 -0.20 15 6 -0.20 0.00 -0.17 0.11 0.03 0.06 -0.06 0.00 0.04 16 1 -0.32 0.06 -0.32 0.13 0.02 0.09 0.07 -0.06 0.13 17 1 -0.24 -0.01 -0.18 0.18 0.00 0.12 -0.17 0.02 -0.03 18 16 0.14 0.01 -0.08 -0.14 -0.21 -0.03 0.05 -0.10 -0.05 19 8 0.00 0.03 0.33 0.39 -0.03 0.39 0.05 -0.11 -0.04 7 8 9 A A A Frequencies -- 252.8223 296.5984 327.8892 Red. masses -- 4.6257 11.4260 3.0649 Frc consts -- 0.1742 0.5922 0.1941 IR Inten -- 13.8978 40.6202 16.1082 Atom AN X Y Z X Y Z X Y Z 1 6 -0.13 0.01 -0.05 0.03 -0.01 0.02 -0.01 -0.05 0.02 2 6 -0.13 0.00 -0.03 0.01 0.00 0.05 -0.03 -0.03 -0.01 3 6 -0.02 -0.02 0.03 -0.03 -0.02 -0.01 -0.01 -0.03 0.04 4 6 -0.10 0.01 -0.03 -0.02 -0.02 -0.01 -0.02 -0.06 0.02 5 6 0.18 0.01 0.12 0.07 0.00 0.07 0.02 -0.03 0.03 6 1 0.38 0.01 0.24 0.13 0.00 0.10 0.06 -0.03 0.04 7 6 0.24 0.00 0.16 0.13 -0.01 0.11 0.02 -0.04 0.03 8 1 0.47 -0.01 0.30 0.29 -0.01 0.22 0.05 -0.05 0.04 9 1 -0.10 -0.04 -0.03 -0.02 -0.02 0.00 -0.01 -0.03 0.04 10 1 -0.21 -0.01 -0.05 -0.11 0.00 0.01 -0.04 -0.03 -0.02 11 8 -0.04 -0.03 -0.08 0.21 0.50 -0.21 0.08 0.03 0.07 12 6 0.00 -0.04 0.10 -0.04 -0.03 0.06 0.16 -0.06 -0.19 13 1 0.07 -0.11 0.20 -0.10 -0.06 0.04 0.32 0.15 -0.26 14 1 -0.01 -0.02 0.12 -0.01 -0.01 0.12 0.20 -0.27 -0.37 15 6 0.00 -0.11 0.05 0.00 -0.15 -0.10 -0.04 0.19 0.12 16 1 0.11 -0.16 0.08 0.05 -0.16 -0.27 -0.21 0.25 0.31 17 1 0.02 -0.18 0.11 -0.11 -0.27 -0.07 0.10 0.40 0.06 18 16 -0.01 0.05 -0.17 -0.27 -0.12 0.13 -0.09 0.00 -0.06 19 8 -0.02 0.07 0.10 0.20 -0.04 -0.21 0.02 0.03 0.01 10 11 12 A A A Frequencies -- 335.0257 401.4653 427.4668 Red. masses -- 7.3100 2.5836 3.0202 Frc consts -- 0.4834 0.2453 0.3252 IR Inten -- 72.2441 0.0322 2.6844 Atom AN X Y Z X Y Z X Y Z 1 6 0.15 0.04 0.07 -0.11 0.08 0.06 0.14 -0.07 0.18 2 6 -0.01 0.09 0.01 0.02 0.06 0.00 -0.05 0.02 -0.01 3 6 0.15 -0.03 0.06 -0.04 -0.03 0.05 -0.05 0.00 -0.10 4 6 0.16 0.00 0.11 -0.06 0.07 0.11 0.17 -0.04 0.16 5 6 0.01 -0.02 -0.03 0.16 -0.02 0.00 0.05 -0.01 0.03 6 1 0.00 -0.02 -0.12 0.40 -0.03 0.05 0.10 -0.02 0.05 7 6 -0.04 -0.05 -0.06 -0.08 -0.06 -0.12 0.06 0.00 0.01 8 1 -0.19 -0.06 -0.16 -0.27 -0.14 -0.28 0.11 0.02 0.05 9 1 0.15 -0.05 0.07 -0.09 -0.11 0.07 -0.17 0.00 -0.19 10 1 0.01 0.11 -0.01 0.07 0.12 -0.03 -0.16 0.08 -0.08 11 8 0.16 -0.08 0.30 -0.01 0.01 -0.02 -0.12 -0.02 -0.12 12 6 -0.08 0.08 0.06 0.10 0.07 -0.07 -0.01 0.05 -0.04 13 1 -0.24 0.02 0.02 0.32 0.24 -0.07 -0.36 0.24 -0.39 14 1 -0.17 0.21 0.08 0.07 -0.10 -0.30 0.17 -0.05 0.12 15 6 0.03 -0.11 -0.16 -0.06 -0.13 0.02 -0.06 0.02 -0.01 16 1 0.21 -0.19 -0.31 0.15 -0.21 -0.11 0.09 -0.05 0.14 17 1 -0.26 -0.23 -0.25 -0.21 -0.30 0.05 -0.38 0.19 -0.32 18 16 -0.21 0.01 -0.19 0.02 0.00 0.02 0.00 0.01 0.00 19 8 0.01 0.08 0.07 0.00 -0.01 -0.01 -0.02 0.01 0.00 13 14 15 A A A Frequencies -- 455.3148 490.9733 550.0903 Red. masses -- 2.7440 3.6168 3.3714 Frc consts -- 0.3352 0.5137 0.6011 IR Inten -- 7.1845 3.2500 3.2689 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 0.13 0.12 0.12 0.01 0.07 0.10 -0.01 2 6 0.08 -0.04 0.03 0.07 0.17 0.01 -0.08 0.10 0.17 3 6 -0.05 0.00 -0.08 -0.16 -0.06 0.09 0.06 -0.14 -0.14 4 6 -0.09 0.13 -0.01 -0.12 -0.11 0.04 0.06 0.06 -0.01 5 6 -0.11 -0.10 -0.12 -0.06 0.17 -0.05 -0.06 -0.12 0.10 6 1 -0.42 -0.08 -0.26 -0.19 0.16 -0.26 0.00 -0.13 -0.07 7 6 0.17 -0.01 -0.02 0.00 -0.05 0.15 -0.04 -0.17 0.09 8 1 0.42 0.03 0.17 0.21 -0.17 0.21 -0.08 -0.03 0.13 9 1 -0.08 -0.10 -0.02 -0.16 -0.03 0.06 0.02 -0.13 -0.17 10 1 0.16 0.07 -0.01 0.09 0.14 0.03 -0.10 0.10 0.16 11 8 0.02 -0.01 0.05 -0.03 -0.03 0.01 -0.06 -0.02 -0.08 12 6 0.07 0.09 0.01 0.01 -0.14 -0.08 0.05 0.07 -0.02 13 1 0.04 0.21 -0.10 0.04 0.09 -0.24 0.34 -0.04 0.24 14 1 0.26 -0.07 0.12 0.18 -0.39 -0.10 -0.23 0.20 -0.29 15 6 -0.08 -0.06 0.03 0.10 -0.01 -0.12 0.07 0.06 -0.04 16 1 -0.22 0.02 -0.24 0.23 -0.06 -0.32 -0.15 0.18 -0.31 17 1 0.01 -0.21 0.20 -0.06 -0.19 -0.08 0.31 -0.09 0.21 18 16 0.00 0.00 -0.01 0.02 0.00 -0.01 -0.01 0.01 0.00 19 8 0.00 0.01 0.01 0.00 0.00 0.00 -0.01 0.02 0.00 16 17 18 A A A Frequencies -- 596.8131 603.7329 720.9546 Red. masses -- 1.1846 1.4056 3.5492 Frc consts -- 0.2486 0.3019 1.0869 IR Inten -- 5.4539 5.3339 5.5885 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 -0.01 -0.05 0.06 -0.07 0.24 -0.09 0.20 2 6 -0.05 0.02 0.00 0.02 0.00 0.07 -0.07 0.03 0.02 3 6 0.06 -0.02 0.04 0.03 -0.05 -0.03 0.02 0.03 0.07 4 6 -0.02 0.02 -0.04 -0.04 0.05 -0.06 -0.22 0.08 -0.20 5 6 0.02 -0.02 0.02 -0.04 -0.05 0.02 0.04 -0.05 0.02 6 1 0.13 -0.02 0.04 -0.03 -0.05 -0.02 0.10 -0.05 0.05 7 6 -0.04 -0.02 -0.01 -0.01 -0.05 0.03 -0.02 0.02 -0.07 8 1 -0.11 -0.02 -0.05 0.01 0.00 0.07 -0.06 0.02 -0.09 9 1 0.15 -0.03 0.12 0.08 -0.05 0.02 0.27 -0.03 0.31 10 1 -0.08 0.02 -0.01 0.13 -0.04 0.13 -0.32 0.15 -0.14 11 8 0.00 0.00 -0.01 0.01 0.01 0.01 -0.01 -0.02 -0.03 12 6 0.01 0.00 0.00 0.02 0.02 0.00 0.01 -0.03 0.01 13 1 -0.39 0.18 -0.36 -0.12 0.09 -0.13 0.30 -0.17 0.30 14 1 0.43 -0.19 0.42 0.21 -0.07 0.19 -0.03 -0.02 -0.03 15 6 0.01 0.01 -0.01 0.02 0.01 0.00 0.00 0.03 -0.03 16 1 -0.20 0.12 -0.20 0.48 -0.21 0.43 0.06 0.00 0.00 17 1 0.24 -0.09 0.20 -0.37 0.21 -0.38 -0.30 0.16 -0.31 18 16 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 20 21 A A A Frequencies -- 779.2968 823.6110 840.7546 Red. masses -- 1.4033 5.1097 2.8425 Frc consts -- 0.5021 2.0421 1.1838 IR Inten -- 112.2488 0.7742 1.6304 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.02 0.02 -0.14 0.10 -0.09 0.04 0.10 2 6 0.03 0.00 -0.01 0.08 -0.03 -0.18 0.01 0.15 0.07 3 6 0.00 0.02 0.00 0.09 -0.17 -0.09 0.12 0.01 -0.11 4 6 0.01 -0.02 0.01 0.00 0.12 -0.12 0.04 -0.10 -0.09 5 6 -0.06 0.01 -0.02 0.00 0.30 -0.04 0.06 0.05 0.02 6 1 0.44 -0.01 0.22 0.25 0.26 -0.07 -0.30 0.07 -0.31 7 6 -0.03 -0.01 -0.04 -0.14 -0.15 0.23 0.04 0.03 -0.01 8 1 0.35 0.04 0.23 -0.13 -0.26 0.14 -0.22 0.12 -0.13 9 1 0.37 -0.02 0.33 -0.05 -0.03 -0.30 0.28 0.10 -0.06 10 1 0.49 -0.12 0.21 0.19 -0.15 -0.06 0.17 0.21 0.08 11 8 0.02 -0.07 -0.08 0.00 0.01 0.03 0.03 -0.04 -0.03 12 6 0.00 -0.01 0.00 0.06 0.12 0.00 0.00 -0.15 -0.07 13 1 0.00 -0.02 0.01 0.03 -0.04 0.11 -0.21 -0.39 0.01 14 1 -0.05 0.02 -0.03 0.07 0.26 0.17 -0.05 0.04 0.09 15 6 0.00 0.00 0.01 -0.10 -0.08 0.06 -0.12 -0.01 0.12 16 1 -0.03 0.01 -0.05 -0.27 0.00 0.16 0.01 -0.07 -0.04 17 1 -0.01 -0.02 0.01 -0.07 0.08 -0.03 -0.29 -0.25 0.18 18 16 -0.03 0.01 0.02 0.00 0.00 0.00 -0.01 0.00 0.01 19 8 -0.02 0.06 0.00 0.00 0.00 0.00 -0.01 0.03 0.00 22 23 24 A A A Frequencies -- 856.0928 916.8109 947.1588 Red. masses -- 2.6355 1.4186 1.5576 Frc consts -- 1.1381 0.7025 0.8233 IR Inten -- 6.6326 2.7901 7.9029 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.03 0.05 -0.02 -0.01 -0.02 0.00 0.04 0.00 2 6 -0.02 0.06 0.04 0.03 0.00 0.01 0.03 -0.12 -0.07 3 6 0.03 0.00 -0.05 -0.07 -0.01 -0.06 0.03 -0.02 -0.05 4 6 0.03 -0.04 -0.03 0.03 0.00 0.03 0.00 0.00 0.01 5 6 -0.09 -0.02 -0.07 0.08 0.04 0.05 -0.02 0.01 0.02 6 1 0.68 -0.04 0.28 -0.35 0.05 -0.21 -0.06 0.01 0.19 7 6 -0.05 0.02 -0.04 -0.07 -0.02 -0.03 -0.02 0.00 0.04 8 1 0.38 0.10 0.27 0.28 -0.01 0.21 -0.06 0.08 0.06 9 1 0.03 0.06 -0.10 0.56 -0.07 0.48 0.18 0.02 0.04 10 1 -0.06 0.17 -0.04 -0.26 0.04 -0.10 -0.29 -0.09 -0.18 11 8 -0.10 0.14 0.13 -0.02 0.03 0.02 0.01 -0.01 0.00 12 6 0.00 -0.05 -0.03 0.01 0.02 0.01 -0.02 0.00 0.03 13 1 -0.06 -0.16 0.02 0.01 0.07 -0.02 0.08 0.14 -0.03 14 1 -0.05 0.04 0.01 -0.05 0.03 -0.06 0.01 -0.14 -0.09 15 6 -0.03 0.01 0.03 -0.01 -0.03 -0.01 0.01 0.13 0.06 16 1 0.02 -0.01 -0.08 -0.09 0.00 0.12 0.42 -0.06 -0.45 17 1 -0.09 -0.11 0.08 0.09 0.07 -0.01 -0.36 -0.39 0.17 18 16 0.05 -0.01 -0.05 0.01 0.00 -0.02 0.00 0.00 0.00 19 8 0.04 -0.14 0.01 0.01 -0.04 0.01 0.00 0.01 0.00 25 26 27 A A A Frequencies -- 949.8977 980.5292 989.3786 Red. masses -- 1.5537 1.5750 1.5624 Frc consts -- 0.8260 0.8922 0.9011 IR Inten -- 4.4815 2.6706 47.8321 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 -0.01 -0.02 0.00 0.00 0.03 -0.01 0.01 2 6 0.01 -0.03 0.00 0.04 0.02 0.03 -0.12 -0.01 -0.06 3 6 -0.08 0.01 0.10 0.11 0.00 0.03 0.03 0.00 0.02 4 6 0.03 0.02 -0.02 -0.01 -0.01 -0.01 -0.01 0.00 -0.01 5 6 0.02 -0.03 0.00 0.03 0.00 0.01 0.10 -0.01 0.05 6 1 -0.06 -0.03 -0.04 -0.05 0.00 -0.08 -0.39 0.01 -0.15 7 6 -0.05 -0.03 -0.01 -0.12 0.00 -0.07 -0.05 0.00 -0.05 8 1 0.23 -0.15 0.10 0.52 0.09 0.39 0.24 0.01 0.14 9 1 -0.19 -0.03 0.02 -0.31 0.12 -0.39 -0.16 0.01 -0.14 10 1 -0.16 0.02 -0.09 -0.31 0.15 -0.18 0.63 -0.27 0.35 11 8 0.01 -0.02 -0.01 0.04 -0.04 -0.03 -0.04 0.04 0.02 12 6 0.11 0.03 -0.10 -0.04 -0.01 0.02 -0.01 0.01 0.00 13 1 -0.30 -0.45 0.08 0.11 0.11 0.01 0.07 0.02 0.03 14 1 -0.05 0.56 0.33 0.07 -0.21 -0.04 0.03 -0.05 0.00 15 6 0.01 0.05 0.01 -0.02 -0.02 0.00 0.02 0.04 0.02 16 1 0.15 -0.02 -0.13 -0.03 -0.02 0.11 0.07 0.02 -0.20 17 1 -0.10 -0.12 0.06 0.03 0.03 0.00 -0.11 -0.08 0.01 18 16 0.00 0.00 0.01 -0.01 -0.01 0.02 0.00 0.01 -0.01 19 8 0.00 0.02 0.00 -0.01 0.05 -0.01 0.01 -0.05 0.00 28 29 30 A A A Frequencies -- 1028.5596 1039.6115 1138.6287 Red. masses -- 1.3860 1.3606 1.5366 Frc consts -- 0.8639 0.8664 1.1738 IR Inten -- 34.0301 102.9520 7.8765 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.01 0.02 -0.04 0.02 -0.04 -0.01 0.02 0.01 2 6 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 -0.03 -0.06 3 6 0.01 0.00 0.01 0.00 0.00 0.00 -0.06 0.05 0.04 4 6 -0.04 0.02 -0.04 -0.01 0.00 -0.01 0.03 0.00 -0.04 5 6 0.01 0.00 0.00 0.00 0.00 0.00 0.04 -0.12 -0.02 6 1 -0.02 0.00 -0.01 0.01 0.00 -0.01 0.08 -0.12 -0.23 7 6 -0.01 0.00 0.00 0.00 0.00 0.00 -0.05 -0.02 0.11 8 1 0.03 0.01 0.02 0.02 0.00 0.01 -0.11 0.05 0.10 9 1 -0.06 0.01 -0.06 -0.03 0.01 -0.03 0.27 0.59 -0.16 10 1 0.04 -0.01 0.02 -0.06 0.01 -0.02 0.33 0.47 -0.25 11 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 12 6 0.11 -0.05 0.11 0.04 -0.02 0.04 -0.01 0.01 0.02 13 1 -0.44 0.22 -0.43 -0.16 0.07 -0.15 0.06 0.09 -0.01 14 1 -0.45 0.20 -0.44 -0.15 0.07 -0.15 0.00 -0.02 -0.02 15 6 -0.04 0.02 -0.04 0.11 -0.06 0.11 0.00 0.00 0.00 16 1 0.16 -0.08 0.14 -0.45 0.22 -0.42 0.00 0.00 -0.01 17 1 0.14 -0.08 0.14 -0.44 0.23 -0.43 0.02 0.03 -0.01 18 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 19 8 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.02 0.00 31 32 33 A A A Frequencies -- 1146.1862 1168.0327 1182.6733 Red. masses -- 1.4810 9.6150 1.0941 Frc consts -- 1.1464 7.7288 0.9016 IR Inten -- 32.0141 180.9482 7.8048 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.09 0.04 0.01 0.04 0.03 0.00 -0.03 -0.01 2 6 0.02 -0.04 -0.08 -0.09 0.00 -0.03 0.02 0.00 -0.03 3 6 0.05 -0.04 -0.03 0.01 -0.05 -0.04 0.01 0.02 0.00 4 6 -0.06 0.00 0.06 -0.01 0.00 0.02 -0.04 0.00 0.04 5 6 0.00 -0.02 0.03 0.03 0.02 0.00 0.01 -0.02 0.00 6 1 -0.28 0.01 0.47 -0.31 0.05 0.52 0.28 -0.05 -0.56 7 6 -0.02 0.01 0.01 0.00 0.03 -0.03 0.00 0.00 0.02 8 1 -0.14 0.44 0.20 0.02 0.04 0.00 -0.21 0.62 0.26 9 1 -0.07 -0.23 0.05 0.02 -0.24 0.15 -0.09 -0.17 0.09 10 1 0.20 0.34 -0.24 0.24 0.10 0.03 -0.07 -0.20 0.07 11 8 0.00 -0.01 -0.01 -0.12 0.15 0.13 -0.01 0.01 0.01 12 6 0.03 -0.03 -0.04 0.00 -0.01 -0.03 0.01 0.00 -0.01 13 1 -0.11 -0.18 0.02 0.00 -0.10 0.06 -0.03 -0.05 0.01 14 1 -0.01 0.08 0.05 0.03 0.00 0.03 -0.01 0.04 0.03 15 6 0.02 -0.04 -0.04 0.01 -0.01 -0.02 0.00 0.01 0.00 16 1 -0.07 0.02 0.07 -0.01 0.01 0.00 0.03 0.00 -0.03 17 1 0.15 0.16 -0.08 0.09 0.07 -0.02 0.00 -0.01 0.00 18 16 -0.01 0.03 0.00 0.12 -0.32 -0.03 0.01 -0.01 0.00 19 8 0.01 -0.04 0.01 -0.10 0.49 -0.07 0.00 0.02 0.00 34 35 36 A A A Frequencies -- 1243.9639 1305.8728 1328.8602 Red. masses -- 1.3948 1.3362 1.2508 Frc consts -- 1.2716 1.3425 1.3013 IR Inten -- 0.6699 15.7633 19.1483 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.11 0.06 0.02 -0.04 -0.04 -0.02 -0.08 -0.02 2 6 0.01 -0.02 -0.04 0.02 0.09 0.00 -0.01 0.01 0.04 3 6 0.03 -0.01 -0.02 -0.05 -0.05 0.05 0.02 -0.03 -0.02 4 6 -0.08 0.00 0.08 0.03 -0.02 -0.04 -0.06 -0.03 0.05 5 6 0.00 -0.02 -0.01 0.02 -0.01 -0.05 -0.01 0.04 0.01 6 1 -0.02 -0.02 0.02 -0.19 0.01 0.39 0.02 0.03 -0.02 7 6 0.01 -0.02 -0.01 0.02 -0.04 -0.02 0.02 0.01 -0.03 8 1 0.02 -0.04 -0.02 -0.13 0.39 0.15 0.02 0.01 -0.03 9 1 0.30 0.56 -0.27 0.05 0.17 -0.06 0.09 0.11 -0.08 10 1 -0.25 -0.55 0.21 -0.07 -0.14 0.10 0.06 0.16 -0.04 11 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.02 -0.02 -0.03 -0.01 0.00 0.01 0.00 -0.03 -0.02 13 1 -0.08 -0.13 0.02 0.24 0.31 -0.09 0.25 0.32 -0.11 14 1 -0.01 0.08 0.06 -0.06 0.26 0.19 -0.10 0.41 0.31 15 6 0.01 -0.03 -0.03 0.00 0.01 0.00 -0.02 0.00 0.02 16 1 -0.07 0.02 0.08 -0.19 0.07 0.23 0.32 -0.12 -0.40 17 1 0.11 0.11 -0.05 -0.24 -0.30 0.09 0.25 0.34 -0.09 18 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 38 39 A A A Frequencies -- 1344.5291 1371.1551 1433.9942 Red. masses -- 1.3760 2.4261 4.2657 Frc consts -- 1.4656 2.6874 5.1681 IR Inten -- 4.7740 26.3309 10.1757 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.06 0.00 -0.02 0.19 0.12 0.00 -0.12 -0.05 2 6 -0.02 -0.08 -0.01 0.01 -0.03 -0.06 0.12 0.23 -0.12 3 6 0.05 0.03 -0.04 -0.04 0.04 0.04 0.11 0.25 -0.11 4 6 -0.05 -0.03 0.04 0.15 -0.03 -0.17 -0.09 0.00 0.09 5 6 -0.02 0.00 0.05 0.01 -0.05 -0.02 0.04 -0.21 -0.04 6 1 0.13 -0.02 -0.27 0.00 -0.04 -0.03 -0.19 -0.15 0.34 7 6 -0.01 0.04 0.01 -0.02 0.00 0.04 -0.11 -0.02 0.18 8 1 0.09 -0.26 -0.11 -0.03 0.00 0.04 0.05 -0.47 -0.03 9 1 -0.05 -0.13 0.04 -0.22 -0.33 0.18 -0.17 -0.31 0.20 10 1 0.08 0.13 -0.09 -0.17 -0.35 0.10 -0.09 -0.31 0.10 11 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 12 6 -0.01 -0.05 -0.02 -0.04 -0.07 0.01 -0.01 -0.03 -0.01 13 1 0.23 0.27 -0.11 0.31 0.36 -0.13 0.01 0.01 -0.01 14 1 -0.10 0.34 0.27 -0.07 0.15 0.14 -0.04 0.07 0.08 15 6 0.04 0.01 -0.04 -0.05 -0.06 0.02 -0.02 0.00 0.02 16 1 -0.29 0.12 0.36 0.08 -0.07 -0.12 0.06 -0.04 -0.10 17 1 -0.23 -0.33 0.07 0.26 0.36 -0.07 0.00 0.01 0.00 18 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 1491.2274 1600.3777 1761.1669 Red. masses -- 9.7041 8.6317 9.9170 Frc consts -- 12.7143 13.0253 18.1231 IR Inten -- 233.3998 50.8565 3.2564 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.01 0.01 -0.01 0.03 0.02 0.17 0.01 -0.17 2 6 0.21 0.11 -0.22 -0.16 -0.22 0.26 0.01 -0.01 -0.01 3 6 0.00 0.22 0.10 0.05 0.43 -0.05 -0.04 -0.05 0.03 4 6 0.02 -0.02 -0.07 -0.02 0.01 0.03 0.15 0.63 0.15 5 6 -0.26 0.06 0.51 0.13 0.21 -0.28 -0.01 0.00 0.02 6 1 -0.07 0.00 -0.07 -0.13 0.15 0.28 0.01 -0.01 0.00 7 6 0.18 -0.41 -0.25 0.02 -0.46 0.01 0.00 -0.02 -0.01 8 1 -0.06 -0.01 -0.09 -0.18 0.20 0.21 0.00 0.00 0.03 9 1 -0.07 0.28 -0.12 -0.13 0.02 0.12 0.06 0.12 -0.03 10 1 0.09 0.15 -0.24 0.01 0.16 0.07 0.04 0.02 -0.04 11 8 -0.09 0.07 0.02 0.01 0.00 0.00 0.00 0.00 0.00 12 6 -0.01 0.01 0.02 -0.02 -0.06 -0.01 -0.13 -0.49 -0.11 13 1 0.01 0.05 -0.01 0.03 0.00 -0.03 0.11 -0.15 -0.19 14 1 0.01 -0.07 -0.01 -0.05 0.00 0.04 -0.19 -0.14 0.14 15 6 -0.02 -0.02 0.02 0.04 0.02 -0.03 -0.12 -0.05 0.10 16 1 0.02 -0.03 -0.03 0.01 0.04 0.03 -0.03 -0.08 -0.01 17 1 0.00 0.02 -0.01 0.00 -0.02 -0.02 -0.06 0.02 0.07 18 16 0.01 -0.02 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1767.6365 2723.0425 2728.1411 Red. masses -- 9.8020 1.0945 1.0950 Frc consts -- 18.0448 4.7818 4.8015 IR Inten -- 3.6682 37.0273 40.8667 Atom AN X Y Z X Y Z X Y Z 1 6 0.48 0.24 -0.38 0.00 0.01 0.00 0.00 0.00 0.00 2 6 -0.03 -0.06 0.03 0.00 -0.01 -0.01 0.00 0.00 0.00 3 6 0.01 0.04 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 4 6 -0.10 -0.20 0.01 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.01 -0.02 0.01 0.00 -0.02 0.00 0.00 0.00 0.00 7 6 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 -0.01 -0.02 -0.02 0.03 9 1 -0.04 -0.01 0.03 -0.01 0.01 0.01 0.06 -0.07 -0.08 10 1 0.07 0.09 -0.03 -0.04 0.08 0.13 0.00 0.00 0.00 11 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.05 0.17 0.03 -0.01 0.00 0.01 0.06 0.00 -0.06 13 1 -0.07 0.02 0.08 0.03 -0.04 -0.05 -0.26 0.40 0.47 14 1 0.07 0.05 -0.05 0.05 0.04 -0.04 -0.50 -0.40 0.33 15 6 -0.39 -0.18 0.31 0.00 0.08 0.04 0.00 0.01 0.00 16 1 -0.09 -0.27 -0.03 -0.31 -0.65 -0.02 -0.03 -0.07 0.00 17 1 -0.11 0.17 0.20 0.30 -0.32 -0.48 0.03 -0.04 -0.05 18 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 2736.1183 2743.3440 2753.0268 Red. masses -- 1.0731 1.0700 1.0734 Frc consts -- 4.7334 4.7445 4.7933 IR Inten -- 96.2025 23.7583 127.2331 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.02 -0.03 -0.06 0.00 0.00 -0.01 0.00 0.00 0.00 3 6 0.00 0.00 -0.01 -0.02 0.03 0.02 0.03 -0.03 -0.04 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 -0.02 0.00 6 1 -0.01 -0.14 0.00 0.01 0.10 0.00 0.01 0.23 -0.01 7 6 0.00 0.00 0.00 0.03 0.03 -0.04 0.02 0.01 -0.03 8 1 0.02 0.02 -0.02 -0.39 -0.37 0.61 -0.25 -0.25 0.40 9 1 -0.05 0.06 0.07 0.28 -0.30 -0.36 -0.41 0.45 0.53 10 1 -0.26 0.48 0.80 -0.03 0.05 0.09 0.01 -0.02 -0.03 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 -0.01 0.00 0.01 0.01 0.00 0.00 13 1 -0.01 0.01 0.02 0.02 -0.04 -0.04 0.00 0.00 0.00 14 1 -0.01 -0.01 0.01 0.05 0.04 -0.03 -0.07 -0.06 0.05 15 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.06 0.12 0.00 0.01 0.01 0.00 0.00 -0.01 0.00 17 1 -0.04 0.04 0.06 0.00 0.00 0.00 0.00 0.00 0.00 18 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 2771.0410 2779.5127 2788.2662 Red. masses -- 1.0745 1.0551 1.0544 Frc consts -- 4.8613 4.8026 4.8297 IR Inten -- 213.3617 220.5262 122.7418 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 -0.07 0.00 0.00 0.01 0.00 0.00 0.01 0.00 6 1 0.05 0.94 -0.03 -0.01 -0.13 0.00 0.00 -0.08 0.00 7 6 -0.01 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.10 0.10 -0.16 -0.01 -0.01 0.01 -0.02 -0.02 0.04 9 1 0.05 -0.06 -0.07 0.00 0.00 0.00 -0.03 0.04 0.05 10 1 -0.04 0.07 0.11 0.01 -0.02 -0.04 0.01 -0.02 -0.03 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.01 0.03 0.01 -0.01 -0.05 -0.01 13 1 -0.01 0.01 0.01 0.15 -0.18 -0.24 -0.28 0.35 0.47 14 1 0.02 0.02 -0.01 -0.22 -0.16 0.16 0.43 0.30 -0.30 15 6 -0.01 0.00 0.01 -0.04 -0.02 0.04 -0.02 -0.01 0.02 16 1 0.04 0.11 0.01 0.23 0.54 0.04 0.12 0.28 0.02 17 1 0.05 -0.07 -0.09 0.28 -0.35 -0.47 0.14 -0.18 -0.24 18 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 8 and mass 15.99491 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 16 and mass 31.97207 Atom 19 has atomic number 8 and mass 15.99491 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1393.034511638.203961927.27858 X 0.99027 0.11574 -0.07724 Y -0.11422 0.99317 0.02375 Z 0.07946 -0.01470 0.99673 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.06218 0.05287 0.04494 Rotational constants (GHZ): 1.29555 1.10166 0.93642 1 imaginary frequencies ignored. Zero-point vibrational energy 344636.9 (Joules/Mol) 82.37020 (Kcal/Mol) Warning -- explicit consideration of 16 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 76.80 140.46 211.05 260.80 319.67 (Kelvin) 363.75 426.74 471.76 482.03 577.62 615.03 655.10 706.40 791.46 858.68 868.64 1037.29 1121.23 1184.99 1209.66 1231.73 1319.08 1362.75 1366.69 1410.76 1423.49 1479.87 1495.77 1638.23 1649.10 1680.54 1701.60 1789.78 1878.86 1911.93 1934.48 1972.78 2063.20 2145.54 2302.58 2533.92 2543.23 3917.85 3925.18 3936.66 3947.06 3960.99 3986.90 3999.09 4011.69 Zero-point correction= 0.131265 (Hartree/Particle) Thermal correction to Energy= 0.141519 Thermal correction to Enthalpy= 0.142463 Thermal correction to Gibbs Free Energy= 0.095520 Sum of electronic and zero-point Energies= 0.140801 Sum of electronic and thermal Energies= 0.151054 Sum of electronic and thermal Enthalpies= 0.151999 Sum of electronic and thermal Free Energies= 0.105055 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 88.805 38.811 98.801 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 29.865 Vibrational 87.027 32.850 27.671 Vibration 1 0.596 1.976 4.688 Vibration 2 0.603 1.951 3.501 Vibration 3 0.617 1.906 2.715 Vibration 4 0.630 1.865 2.315 Vibration 5 0.648 1.807 1.941 Vibration 6 0.664 1.758 1.711 Vibration 7 0.690 1.680 1.436 Vibration 8 0.711 1.620 1.270 Vibration 9 0.716 1.606 1.236 Vibration 10 0.767 1.467 0.957 Vibration 11 0.789 1.410 0.867 Vibration 12 0.814 1.349 0.780 Vibration 13 0.847 1.270 0.681 Vibration 14 0.905 1.139 0.544 Vibration 15 0.955 1.039 0.455 Vibration 16 0.962 1.024 0.443 Q Log10(Q) Ln(Q) Total Bot 0.115893D-43 -43.935944 -101.166251 Total V=0 0.276541D+17 16.441759 37.858550 Vib (Bot) 0.180326D-57 -57.743942 -132.960340 Vib (Bot) 1 0.387133D+01 0.587860 1.353597 Vib (Bot) 2 0.210313D+01 0.322865 0.743424 Vib (Bot) 3 0.138360D+01 0.141011 0.324690 Vib (Bot) 4 0.110755D+01 0.044363 0.102150 Vib (Bot) 5 0.889456D+00 -0.050876 -0.117145 Vib (Bot) 6 0.770935D+00 -0.112982 -0.260151 Vib (Bot) 7 0.642415D+00 -0.192184 -0.442520 Vib (Bot) 8 0.570584D+00 -0.243681 -0.561095 Vib (Bot) 9 0.555975D+00 -0.254945 -0.587033 Vib (Bot) 10 0.443488D+00 -0.353118 -0.813085 Vib (Bot) 11 0.408412D+00 -0.388901 -0.895479 Vib (Bot) 12 0.375005D+00 -0.425962 -0.980815 Vib (Bot) 13 0.337422D+00 -0.471827 -1.086422 Vib (Bot) 14 0.285260D+00 -0.544759 -1.254353 Vib (Bot) 15 0.251015D+00 -0.600301 -1.382243 Vib (Bot) 16 0.246377D+00 -0.608399 -1.400890 Vib (V=0) 0.430290D+03 2.633762 6.064460 Vib (V=0) 1 0.440348D+01 0.643796 1.482396 Vib (V=0) 2 0.266174D+01 0.425166 0.978981 Vib (V=0) 3 0.197117D+01 0.294725 0.678629 Vib (V=0) 4 0.171518D+01 0.234310 0.539519 Vib (V=0) 5 0.152036D+01 0.181946 0.418946 Vib (V=0) 6 0.141888D+01 0.151946 0.349868 Vib (V=0) 7 0.131406D+01 0.118616 0.273123 Vib (V=0) 8 0.125866D+01 0.099909 0.230048 Vib (V=0) 9 0.124774D+01 0.096122 0.221330 Vib (V=0) 10 0.116834D+01 0.067570 0.155586 Vib (V=0) 11 0.114560D+01 0.059033 0.135929 Vib (V=0) 12 0.112500D+01 0.051154 0.117786 Vib (V=0) 13 0.110320D+01 0.042655 0.098217 Vib (V=0) 14 0.107565D+01 0.031671 0.072926 Vib (V=0) 15 0.105947D+01 0.025089 0.057770 Vib (V=0) 16 0.105741D+01 0.024242 0.055819 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.750730D+06 5.875484 13.528801 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000017163 0.000002005 0.000004087 2 6 -0.000020844 -0.000000772 -0.000011183 3 6 -0.000003013 0.000003074 0.000007676 4 6 -0.000000983 0.000001506 0.000005619 5 6 0.000006398 0.000001648 -0.000001325 6 1 0.000003161 0.000000398 0.000000729 7 6 -0.000004193 -0.000001658 0.000003360 8 1 -0.000000234 0.000000921 -0.000000405 9 1 -0.000000957 -0.000000336 -0.000000570 10 1 0.000004886 -0.000002124 0.000004194 11 8 -0.000030253 0.000002275 -0.000002135 12 6 -0.000000964 0.000001437 0.000001241 13 1 0.000000090 0.000000080 0.000000278 14 1 0.000000207 0.000000092 -0.000000220 15 6 0.000000142 0.000001895 -0.000002034 16 1 -0.000000166 -0.000000207 -0.000000456 17 1 -0.000000019 0.000000034 0.000000386 18 16 0.000032857 -0.000009053 -0.000008082 19 8 -0.000003277 -0.000001215 -0.000001161 ------------------------------------------------------------------- Cartesian Forces: Max 0.000032857 RMS 0.000007611 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000020825 RMS 0.000003894 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.04409 0.00193 0.00588 0.01024 0.01111 Eigenvalues --- 0.01431 0.01595 0.01768 0.01875 0.01937 Eigenvalues --- 0.02230 0.02348 0.02430 0.03207 0.03694 Eigenvalues --- 0.04348 0.04461 0.04853 0.05768 0.06615 Eigenvalues --- 0.07157 0.07411 0.08533 0.08585 0.09895 Eigenvalues --- 0.10366 0.10651 0.10708 0.10806 0.12787 Eigenvalues --- 0.14678 0.14960 0.16872 0.25908 0.26253 Eigenvalues --- 0.26784 0.26839 0.26949 0.27711 0.27920 Eigenvalues --- 0.28028 0.31726 0.34709 0.36033 0.38304 Eigenvalues --- 0.44491 0.50753 0.50778 0.58364 0.75677 Eigenvalues --- 0.76544 Eigenvectors required to have negative eigenvalues: R6 R10 R15 D16 D15 1 -0.72657 -0.46053 0.16383 0.14786 0.13954 D1 R4 D30 R13 D24 1 -0.13888 0.12935 -0.12172 -0.12100 0.12040 Angle between quadratic step and forces= 57.59 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00012962 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81130 0.00001 0.00000 0.00003 0.00003 2.81132 R2 2.80995 0.00001 0.00000 0.00002 0.00002 2.80997 R3 2.53220 0.00000 0.00000 0.00000 0.00000 2.53220 R4 2.63214 0.00000 0.00000 0.00001 0.00001 2.63214 R5 2.06304 0.00000 0.00000 0.00000 0.00000 2.06304 R6 3.62429 0.00001 0.00000 -0.00004 -0.00004 3.62425 R7 2.79568 0.00000 0.00000 0.00000 0.00000 2.79568 R8 2.62153 0.00000 0.00000 0.00000 0.00000 2.62153 R9 2.06064 0.00000 0.00000 -0.00001 -0.00001 2.06064 R10 4.39556 0.00000 0.00000 0.00005 0.00005 4.39561 R11 2.53484 0.00000 0.00000 0.00000 0.00000 2.53484 R12 2.04929 0.00000 0.00000 0.00000 0.00000 2.04929 R13 2.66453 0.00000 0.00000 0.00001 0.00001 2.66454 R14 2.06061 0.00000 0.00000 -0.00001 -0.00001 2.06060 R15 2.78085 -0.00002 0.00000 -0.00006 -0.00006 2.78079 R16 2.04097 0.00000 0.00000 0.00000 0.00000 2.04097 R17 2.04015 0.00000 0.00000 0.00000 0.00000 2.04015 R18 2.04385 0.00000 0.00000 0.00000 0.00000 2.04385 R19 2.04208 0.00000 0.00000 0.00000 0.00000 2.04208 R20 2.69535 0.00000 0.00000 -0.00001 -0.00001 2.69534 A1 2.01008 0.00000 0.00000 -0.00001 -0.00001 2.01007 A2 2.10674 0.00000 0.00000 0.00001 0.00001 2.10675 A3 2.16630 0.00000 0.00000 0.00000 0.00000 2.16630 A4 2.08652 0.00000 0.00000 -0.00005 -0.00005 2.08647 A5 2.04579 0.00000 0.00000 0.00000 0.00000 2.04579 A6 1.63221 0.00001 0.00000 0.00015 0.00015 1.63235 A7 2.11137 0.00000 0.00000 -0.00003 -0.00003 2.11134 A8 1.67335 0.00000 0.00000 0.00004 0.00004 1.67340 A9 1.66835 0.00000 0.00000 0.00005 0.00005 1.66841 A10 2.08800 0.00000 0.00000 -0.00002 -0.00002 2.08798 A11 2.02897 0.00000 0.00000 0.00002 0.00002 2.02899 A12 1.54961 0.00000 0.00000 0.00000 0.00000 1.54961 A13 2.10211 0.00000 0.00000 0.00002 0.00002 2.10212 A14 1.67981 -0.00001 0.00000 -0.00004 -0.00004 1.67978 A15 1.81453 0.00000 0.00000 0.00000 0.00000 1.81453 A16 2.01143 0.00000 0.00000 0.00000 0.00000 2.01144 A17 2.15277 0.00000 0.00000 0.00000 0.00000 2.15277 A18 2.11887 0.00000 0.00000 -0.00001 -0.00001 2.11887 A19 2.11118 0.00000 0.00000 -0.00001 -0.00001 2.11117 A20 2.05871 0.00000 0.00000 0.00001 0.00001 2.05872 A21 2.10175 0.00000 0.00000 0.00000 0.00000 2.10176 A22 2.08931 0.00000 0.00000 -0.00001 -0.00001 2.08930 A23 2.10313 0.00000 0.00000 0.00000 0.00000 2.10313 A24 2.08355 0.00000 0.00000 0.00001 0.00001 2.08356 A25 2.09601 -0.00001 0.00000 -0.00018 -0.00018 2.09583 A26 2.15194 0.00000 0.00000 0.00000 0.00000 2.15194 A27 2.15883 0.00000 0.00000 0.00000 0.00000 2.15883 A28 1.97238 0.00000 0.00000 0.00000 0.00000 1.97238 A29 2.15400 0.00000 0.00000 0.00000 0.00000 2.15400 A30 2.15562 0.00000 0.00000 0.00000 0.00000 2.15561 A31 1.97357 0.00000 0.00000 0.00000 0.00000 1.97357 A32 1.66863 0.00001 0.00000 0.00015 0.00015 1.66879 A33 1.80171 0.00000 0.00000 0.00005 0.00005 1.80176 A34 2.28102 0.00000 0.00000 0.00006 0.00006 2.28108 D1 -0.51191 0.00000 0.00000 -0.00004 -0.00004 -0.51195 D2 2.92488 0.00000 0.00000 0.00023 0.00023 2.92510 D3 1.21225 0.00000 0.00000 0.00009 0.00009 1.21234 D4 2.61747 0.00000 0.00000 0.00001 0.00001 2.61748 D5 -0.22893 0.00001 0.00000 0.00028 0.00028 -0.22865 D6 -1.94155 0.00000 0.00000 0.00014 0.00014 -1.94142 D7 0.01303 0.00000 0.00000 -0.00008 -0.00008 0.01294 D8 3.13856 0.00000 0.00000 -0.00008 -0.00008 3.13848 D9 -3.11589 0.00000 0.00000 -0.00014 -0.00014 -3.11602 D10 0.00965 0.00000 0.00000 -0.00013 -0.00013 0.00952 D11 -3.12216 0.00000 0.00000 -0.00002 -0.00002 -3.12218 D12 0.02156 0.00000 0.00000 -0.00003 -0.00003 0.02153 D13 0.00608 0.00000 0.00000 0.00004 0.00004 0.00612 D14 -3.13338 0.00000 0.00000 0.00002 0.00002 -3.13336 D15 -2.77195 0.00001 0.00000 0.00018 0.00018 -2.77177 D16 0.53165 0.00001 0.00000 0.00016 0.00016 0.53181 D17 0.06312 0.00000 0.00000 -0.00010 -0.00010 0.06303 D18 -2.91646 0.00000 0.00000 -0.00011 -0.00011 -2.91657 D19 1.81081 0.00000 0.00000 -0.00001 -0.00001 1.81080 D20 -1.16877 0.00000 0.00000 -0.00003 -0.00003 -1.16880 D21 -0.97771 0.00000 0.00000 0.00021 0.00021 -0.97750 D22 1.12019 0.00000 0.00000 0.00019 0.00019 1.12037 D23 -3.03373 0.00000 0.00000 0.00018 0.00018 -3.03355 D24 0.47613 0.00000 0.00000 0.00012 0.00012 0.47625 D25 -2.64974 0.00000 0.00000 0.00012 0.00012 -2.64963 D26 -3.04052 0.00000 0.00000 0.00016 0.00016 -3.04035 D27 0.11679 0.00000 0.00000 0.00016 0.00016 0.11695 D28 -1.20805 0.00001 0.00000 0.00016 0.00016 -1.20789 D29 1.94925 0.00001 0.00000 0.00016 0.00016 1.94941 D30 -0.49155 0.00000 0.00000 0.00000 0.00000 -0.49156 D31 2.77947 0.00000 0.00000 -0.00002 -0.00002 2.77944 D32 3.04100 0.00000 0.00000 -0.00005 -0.00005 3.04095 D33 0.02884 0.00000 0.00000 -0.00007 -0.00007 0.02877 D34 1.11700 0.00000 0.00000 -0.00003 -0.00003 1.11697 D35 -1.89516 0.00000 0.00000 -0.00005 -0.00005 -1.89522 D36 1.19169 0.00000 0.00000 0.00013 0.00013 1.19183 D37 -1.14902 0.00000 0.00000 -0.00002 -0.00002 -1.14904 D38 -0.89717 0.00000 0.00000 0.00016 0.00016 -0.89701 D39 3.04530 0.00000 0.00000 0.00001 0.00001 3.04531 D40 -3.05324 0.00000 0.00000 0.00015 0.00015 -3.05309 D41 0.88923 0.00000 0.00000 0.00000 0.00000 0.88923 D42 3.13875 0.00000 0.00000 0.00000 0.00000 3.13875 D43 0.00751 0.00000 0.00000 -0.00001 -0.00001 0.00750 D44 -0.01986 0.00000 0.00000 0.00000 0.00000 -0.01985 D45 3.13209 0.00000 0.00000 -0.00001 -0.00001 3.13208 D46 -0.02219 0.00000 0.00000 -0.00014 -0.00014 -0.02233 D47 2.99143 0.00000 0.00000 -0.00012 -0.00012 2.99131 D48 -3.00269 0.00000 0.00000 -0.00015 -0.00015 -3.00284 D49 0.01094 0.00000 0.00000 -0.00013 -0.00013 0.01080 D50 -0.12403 0.00000 0.00000 -0.00021 -0.00021 -0.12424 D51 1.84490 0.00001 0.00000 0.00004 0.00004 1.84495 Item Value Threshold Converged? Maximum Force 0.000021 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000464 0.001800 YES RMS Displacement 0.000130 0.001200 YES Predicted change in Energy=-9.775787D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4877 -DE/DX = 0.0 ! ! R2 R(1,4) 1.487 -DE/DX = 0.0 ! ! R3 R(1,15) 1.34 -DE/DX = 0.0 ! ! R4 R(2,5) 1.3929 -DE/DX = 0.0 ! ! R5 R(2,10) 1.0917 -DE/DX = 0.0 ! ! R6 R(2,11) 1.9179 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4794 -DE/DX = 0.0 ! ! R8 R(3,7) 1.3873 -DE/DX = 0.0 ! ! R9 R(3,9) 1.0904 -DE/DX = 0.0 ! ! R10 R(3,18) 2.326 -DE/DX = 0.0 ! ! R11 R(4,12) 1.3414 -DE/DX = 0.0 ! ! R12 R(5,6) 1.0844 -DE/DX = 0.0 ! ! R13 R(5,7) 1.41 -DE/DX = 0.0 ! ! R14 R(7,8) 1.0904 -DE/DX = 0.0 ! ! R15 R(11,18) 1.4716 -DE/DX = 0.0 ! ! R16 R(12,13) 1.08 -DE/DX = 0.0 ! ! R17 R(12,14) 1.0796 -DE/DX = 0.0 ! ! R18 R(15,16) 1.0816 -DE/DX = 0.0 ! ! R19 R(15,17) 1.0806 -DE/DX = 0.0 ! ! R20 R(18,19) 1.4263 -DE/DX = 0.0 ! ! A1 A(2,1,4) 115.1691 -DE/DX = 0.0 ! ! A2 A(2,1,15) 120.7072 -DE/DX = 0.0 ! ! A3 A(4,1,15) 124.1197 -DE/DX = 0.0 ! ! A4 A(1,2,5) 119.5487 -DE/DX = 0.0 ! ! A5 A(1,2,10) 117.2151 -DE/DX = 0.0 ! ! A6 A(1,2,11) 93.5185 -DE/DX = 0.0 ! ! A7 A(5,2,10) 120.9726 -DE/DX = 0.0 ! ! A8 A(5,2,11) 95.876 -DE/DX = 0.0 ! ! A9 A(10,2,11) 95.5896 -DE/DX = 0.0 ! ! A10 A(4,3,7) 119.6338 -DE/DX = 0.0 ! ! A11 A(4,3,9) 116.2514 -DE/DX = 0.0 ! ! A12 A(4,3,18) 88.7863 -DE/DX = 0.0 ! ! A13 A(7,3,9) 120.4418 -DE/DX = 0.0 ! ! A14 A(7,3,18) 96.2462 -DE/DX = 0.0 ! ! A15 A(9,3,18) 103.9648 -DE/DX = 0.0 ! ! A16 A(1,4,3) 115.2466 -DE/DX = 0.0 ! ! A17 A(1,4,12) 123.3444 -DE/DX = 0.0 ! ! A18 A(3,4,12) 121.4024 -DE/DX = 0.0 ! ! A19 A(2,5,6) 120.9618 -DE/DX = 0.0 ! ! A20 A(2,5,7) 117.9554 -DE/DX = 0.0 ! ! A21 A(6,5,7) 120.4215 -DE/DX = 0.0 ! ! A22 A(3,7,5) 119.7085 -DE/DX = 0.0 ! ! A23 A(3,7,8) 120.5002 -DE/DX = 0.0 ! ! A24 A(5,7,8) 119.3788 -DE/DX = 0.0 ! ! A25 A(2,11,18) 120.0924 -DE/DX = 0.0 ! ! A26 A(4,12,13) 123.2968 -DE/DX = 0.0 ! ! A27 A(4,12,14) 123.6918 -DE/DX = 0.0 ! ! A28 A(13,12,14) 113.0091 -DE/DX = 0.0 ! ! A29 A(1,15,16) 123.4152 -DE/DX = 0.0 ! ! A30 A(1,15,17) 123.5076 -DE/DX = 0.0 ! ! A31 A(16,15,17) 113.0771 -DE/DX = 0.0 ! ! A32 A(3,18,11) 95.6057 -DE/DX = 0.0 ! ! A33 A(3,18,19) 103.2303 -DE/DX = 0.0 ! ! A34 A(11,18,19) 130.6927 -DE/DX = 0.0 ! ! D1 D(4,1,2,5) -29.3302 -DE/DX = 0.0 ! ! D2 D(4,1,2,10) 167.5831 -DE/DX = 0.0 ! ! D3 D(4,1,2,11) 69.4568 -DE/DX = 0.0 ! ! D4 D(15,1,2,5) 149.9701 -DE/DX = 0.0 ! ! D5 D(15,1,2,10) -13.1166 -DE/DX = 0.0 ! ! D6 D(15,1,2,11) -111.2429 -DE/DX = 0.0 ! ! D7 D(2,1,4,3) 0.7463 -DE/DX = 0.0 ! ! D8 D(2,1,4,12) 179.8264 -DE/DX = 0.0 ! ! D9 D(15,1,4,3) -178.5271 -DE/DX = 0.0 ! ! D10 D(15,1,4,12) 0.553 -DE/DX = 0.0 ! ! D11 D(2,1,15,16) -178.8865 -DE/DX = 0.0 ! ! D12 D(2,1,15,17) 1.2353 -DE/DX = 0.0 ! ! D13 D(4,1,15,16) 0.3485 -DE/DX = 0.0 ! ! D14 D(4,1,15,17) -179.5296 -DE/DX = 0.0 ! ! D15 D(1,2,5,6) -158.8211 -DE/DX = 0.0 ! ! D16 D(1,2,5,7) 30.4613 -DE/DX = 0.0 ! ! D17 D(10,2,5,6) 3.6166 -DE/DX = 0.0 ! ! D18 D(10,2,5,7) -167.1009 -DE/DX = 0.0 ! ! D19 D(11,2,5,6) 103.7519 -DE/DX = 0.0 ! ! D20 D(11,2,5,7) -66.9657 -DE/DX = 0.0 ! ! D21 D(1,2,11,18) -56.0188 -DE/DX = 0.0 ! ! D22 D(5,2,11,18) 64.1821 -DE/DX = 0.0 ! ! D23 D(10,2,11,18) -173.8198 -DE/DX = 0.0 ! ! D24 D(7,3,4,1) 27.2805 -DE/DX = 0.0 ! ! D25 D(7,3,4,12) -151.8192 -DE/DX = 0.0 ! ! D26 D(9,3,4,1) -174.2087 -DE/DX = 0.0 ! ! D27 D(9,3,4,12) 6.6916 -DE/DX = 0.0 ! ! D28 D(18,3,4,1) -69.2164 -DE/DX = 0.0 ! ! D29 D(18,3,4,12) 111.6839 -DE/DX = 0.0 ! ! D30 D(4,3,7,5) -28.164 -DE/DX = 0.0 ! ! D31 D(4,3,7,8) 159.2518 -DE/DX = 0.0 ! ! D32 D(9,3,7,5) 174.2364 -DE/DX = 0.0 ! ! D33 D(9,3,7,8) 1.6522 -DE/DX = 0.0 ! ! D34 D(18,3,7,5) 63.9992 -DE/DX = 0.0 ! ! D35 D(18,3,7,8) -108.5849 -DE/DX = 0.0 ! ! D36 D(4,3,18,11) 68.2789 -DE/DX = 0.0 ! ! D37 D(4,3,18,19) -65.834 -DE/DX = 0.0 ! ! D38 D(7,3,18,11) -51.4041 -DE/DX = 0.0 ! ! D39 D(7,3,18,19) 174.4831 -DE/DX = 0.0 ! ! D40 D(9,3,18,11) -174.9379 -DE/DX = 0.0 ! ! D41 D(9,3,18,19) 50.9492 -DE/DX = 0.0 ! ! D42 D(1,4,12,13) 179.8371 -DE/DX = 0.0 ! ! D43 D(1,4,12,14) 0.4304 -DE/DX = 0.0 ! ! D44 D(3,4,12,13) -1.1377 -DE/DX = 0.0 ! ! D45 D(3,4,12,14) 179.4556 -DE/DX = 0.0 ! ! D46 D(2,5,7,3) -1.2714 -DE/DX = 0.0 ! ! D47 D(2,5,7,8) 171.3963 -DE/DX = 0.0 ! ! D48 D(6,5,7,3) -172.0412 -DE/DX = 0.0 ! ! D49 D(6,5,7,8) 0.6265 -DE/DX = 0.0 ! ! D50 D(2,11,18,3) -7.1063 -DE/DX = 0.0 ! ! 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Job cpu time: 0 days 0 hours 0 minutes 3.0 seconds. File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sat Mar 10 16:16:34 2018.