Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5896. 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 14-Dec-2017 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\ksg115\Desktop\Y3 Comp Lab\Exercise 3\extra exo\extra product 2 frozen pm6 TS.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity gfprint integral= grid=ultrafine pop=full ---------------------------------------------------------------------- 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 0.52364 -2.04359 -0.54005 C 1.03516 -1.34787 0.53072 C 1.432 0.07573 0.38762 C 0.74106 0.83075 -0.69111 C -0.22202 0.0541 -1.50022 C -0.1305 -1.31312 -1.57711 H 2.70951 1.62937 1.11 H 0.47536 -3.12768 -0.53965 H 1.35761 -1.86078 1.43831 C 2.37012 0.60579 1.18549 C 0.97808 2.1257 -0.95124 H -0.80508 0.61872 -2.22911 H -0.65198 -1.86822 -2.35727 H 0.47589 2.6759 -1.73347 S -1.62746 0.03637 0.44513 O -2.04361 1.3891 0.57459 O -0.76061 -0.80855 1.24415 H 1.68294 2.72813 -0.39755 H 2.86366 0.05343 1.97215 Add virtual bond connecting atoms O17 and C2 Dist= 3.79D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3756 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4272 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.0852 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4848 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.0912 calculate D2E/DX2 analytically ! ! R6 R(2,17) 2.0062 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.487 calculate D2E/DX2 analytically ! ! R8 R(3,10) 1.3408 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.4783 calculate D2E/DX2 analytically ! ! R10 R(4,11) 1.3419 calculate D2E/DX2 analytically ! ! R11 R(5,6) 1.3724 calculate D2E/DX2 analytically ! ! R12 R(5,12) 1.0909 calculate D2E/DX2 analytically ! ! R13 R(6,13) 1.0903 calculate D2E/DX2 analytically ! ! R14 R(7,10) 1.081 calculate D2E/DX2 analytically ! ! R15 R(10,19) 1.0805 calculate D2E/DX2 analytically ! ! R16 R(11,14) 1.0802 calculate D2E/DX2 analytically ! ! R17 R(11,18) 1.08 calculate D2E/DX2 analytically ! ! R18 R(15,16) 1.4212 calculate D2E/DX2 analytically ! ! R19 R(15,17) 1.4504 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 118.5019 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 121.4346 calculate D2E/DX2 analytically ! ! A3 A(6,1,8) 119.4182 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 120.6168 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 121.3036 calculate D2E/DX2 analytically ! ! A6 A(1,2,17) 94.5841 calculate D2E/DX2 analytically ! ! A7 A(3,2,9) 116.8618 calculate D2E/DX2 analytically ! ! A8 A(3,2,17) 90.903 calculate D2E/DX2 analytically ! ! A9 A(9,2,17) 95.4565 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 115.6299 calculate D2E/DX2 analytically ! ! A11 A(2,3,10) 120.5775 calculate D2E/DX2 analytically ! ! A12 A(4,3,10) 123.7859 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 115.659 calculate D2E/DX2 analytically ! ! A14 A(3,4,11) 123.2666 calculate D2E/DX2 analytically ! ! A15 A(5,4,11) 121.0613 calculate D2E/DX2 analytically ! ! A16 A(4,5,6) 120.7035 calculate D2E/DX2 analytically ! ! A17 A(4,5,12) 116.2305 calculate D2E/DX2 analytically ! ! A18 A(6,5,12) 120.9188 calculate D2E/DX2 analytically ! ! A19 A(1,6,5) 119.9814 calculate D2E/DX2 analytically ! ! A20 A(1,6,13) 118.5923 calculate D2E/DX2 analytically ! ! A21 A(5,6,13) 121.0239 calculate D2E/DX2 analytically ! ! A22 A(3,10,7) 123.5352 calculate D2E/DX2 analytically ! ! A23 A(3,10,19) 123.4183 calculate D2E/DX2 analytically ! ! A24 A(7,10,19) 113.0464 calculate D2E/DX2 analytically ! ! A25 A(4,11,14) 123.3523 calculate D2E/DX2 analytically ! ! A26 A(4,11,18) 123.6556 calculate D2E/DX2 analytically ! ! A27 A(14,11,18) 112.9904 calculate D2E/DX2 analytically ! ! A28 A(16,15,17) 132.7876 calculate D2E/DX2 analytically ! ! A29 A(2,17,15) 119.7141 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -25.7338 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,9) 167.2705 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,17) 68.0401 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,3) 163.5292 calculate D2E/DX2 analytically ! ! D5 D(8,1,2,9) -3.4665 calculate D2E/DX2 analytically ! ! D6 D(8,1,2,17) -102.6969 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) 0.8661 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,13) -171.9287 calculate D2E/DX2 analytically ! ! D9 D(8,1,6,5) 171.7942 calculate D2E/DX2 analytically ! ! D10 D(8,1,6,13) -1.0005 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,4) 25.3889 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,10) -153.7099 calculate D2E/DX2 analytically ! ! D13 D(9,2,3,4) -167.0572 calculate D2E/DX2 analytically ! ! D14 D(9,2,3,10) 13.844 calculate D2E/DX2 analytically ! ! D15 D(17,2,3,4) -70.4774 calculate D2E/DX2 analytically ! ! D16 D(17,2,3,10) 110.4238 calculate D2E/DX2 analytically ! ! D17 D(1,2,17,15) -62.7759 calculate D2E/DX2 analytically ! ! D18 D(3,2,17,15) 58.0382 calculate D2E/DX2 analytically ! ! D19 D(9,2,17,15) 175.1327 calculate D2E/DX2 analytically ! ! D20 D(2,3,4,5) -1.5688 calculate D2E/DX2 analytically ! ! D21 D(2,3,4,11) 179.7388 calculate D2E/DX2 analytically ! ! D22 D(10,3,4,5) 177.4977 calculate D2E/DX2 analytically ! ! D23 D(10,3,4,11) -1.1947 calculate D2E/DX2 analytically ! ! D24 D(2,3,10,7) 178.7135 calculate D2E/DX2 analytically ! ! D25 D(2,3,10,19) -1.411 calculate D2E/DX2 analytically ! ! D26 D(4,3,10,7) -0.3089 calculate D2E/DX2 analytically ! ! D27 D(4,3,10,19) 179.5666 calculate D2E/DX2 analytically ! ! D28 D(3,4,5,6) -22.2623 calculate D2E/DX2 analytically ! ! D29 D(3,4,5,12) 174.2431 calculate D2E/DX2 analytically ! ! D30 D(11,4,5,6) 156.4614 calculate D2E/DX2 analytically ! ! D31 D(11,4,5,12) -7.0332 calculate D2E/DX2 analytically ! ! D32 D(3,4,11,14) -179.9015 calculate D2E/DX2 analytically ! ! D33 D(3,4,11,18) -0.4054 calculate D2E/DX2 analytically ! ! D34 D(5,4,11,14) 1.4744 calculate D2E/DX2 analytically ! ! D35 D(5,4,11,18) -179.0294 calculate D2E/DX2 analytically ! ! D36 D(4,5,6,1) 23.585 calculate D2E/DX2 analytically ! ! D37 D(4,5,6,13) -163.7986 calculate D2E/DX2 analytically ! ! D38 D(12,5,6,1) -173.6963 calculate D2E/DX2 analytically ! ! D39 D(12,5,6,13) -1.0798 calculate D2E/DX2 analytically ! ! D40 D(16,15,17,2) -109.5876 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 98 maximum allowed number of steps= 114. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.523636 -2.043593 -0.540046 2 6 0 1.035161 -1.347868 0.530717 3 6 0 1.431996 0.075730 0.387621 4 6 0 0.741058 0.830750 -0.691110 5 6 0 -0.222015 0.054098 -1.500223 6 6 0 -0.130498 -1.313120 -1.577114 7 1 0 2.709508 1.629368 1.109999 8 1 0 0.475363 -3.127677 -0.539650 9 1 0 1.357614 -1.860775 1.438305 10 6 0 2.370122 0.605785 1.185489 11 6 0 0.978083 2.125701 -0.951237 12 1 0 -0.805083 0.618724 -2.229107 13 1 0 -0.651976 -1.868224 -2.357273 14 1 0 0.475885 2.675901 -1.733465 15 16 0 -1.627463 0.036367 0.445131 16 8 0 -2.043611 1.389095 0.574587 17 8 0 -0.760610 -0.808549 1.244152 18 1 0 1.682943 2.728131 -0.397549 19 1 0 2.863664 0.053427 1.972145 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.375582 0.000000 3 C 2.485400 1.484785 0.000000 4 C 2.886510 2.515101 1.486981 0.000000 5 C 2.424509 2.769606 2.510015 1.478297 0.000000 6 C 1.427232 2.408925 2.868881 2.478062 1.372433 7 H 4.581629 3.464526 2.137208 2.785064 4.229487 8 H 1.085158 2.150995 3.469408 3.970224 3.395987 9 H 2.154719 1.091222 2.204432 3.486955 3.846676 10 C 3.661446 2.455119 1.340758 2.495212 3.773140 11 C 4.214097 3.776920 2.490172 1.341918 2.456249 12 H 3.421455 3.856243 3.485202 2.191105 1.090891 13 H 2.171435 3.384921 3.956809 3.464261 2.148191 14 H 4.868280 4.650809 3.489132 2.135744 2.723108 15 S 3.150244 3.002166 3.060253 2.744445 2.400000 16 O 4.429053 4.119676 3.720178 3.109360 3.066801 17 O 2.521504 2.006153 2.514581 2.947465 2.926745 18 H 4.912601 4.230256 2.777534 2.138546 3.463410 19 H 4.022975 2.717493 2.135623 3.493224 4.645294 6 7 8 9 10 6 C 0.000000 7 H 4.893306 0.000000 8 H 2.176239 5.508378 0.000000 9 H 3.406928 3.757193 2.509126 0.000000 10 C 4.191333 1.081020 4.528240 2.678247 0.000000 11 C 3.666901 2.737311 5.293403 4.663255 2.968757 12 H 2.147599 4.952109 4.304571 4.926975 4.662785 13 H 1.090288 5.962776 2.482110 4.294755 5.273041 14 H 4.037875 3.764252 5.925092 5.605265 4.048927 15 S 2.855082 4.667871 3.924646 3.673721 4.105247 16 O 3.948643 4.789211 5.290367 4.782886 4.524137 17 O 2.934480 4.243013 3.176151 2.373130 3.435879 18 H 4.583847 2.129276 5.980713 4.953207 2.735430 19 H 4.840423 1.802956 4.704521 2.493460 1.080514 11 12 13 14 15 11 C 0.000000 12 H 2.661506 0.000000 13 H 4.537121 2.494951 0.000000 14 H 1.080187 2.473564 4.723376 0.000000 15 S 3.619949 2.857796 3.525976 4.017150 0.000000 16 O 3.464298 3.160399 4.598106 3.651141 1.421201 17 O 4.056182 3.755345 3.755659 4.747264 1.450432 18 H 1.079963 3.740919 5.515328 1.801219 4.349079 19 H 4.049185 5.606227 5.898841 5.129367 4.743657 16 17 18 19 16 O 0.000000 17 O 2.631359 0.000000 18 H 4.077410 4.601547 0.000000 19 H 5.274327 3.795832 3.763455 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.523637 -2.043593 0.540046 2 6 0 -1.035161 -1.347868 -0.530717 3 6 0 -1.431996 0.075730 -0.387621 4 6 0 -0.741058 0.830750 0.691110 5 6 0 0.222015 0.054098 1.500223 6 6 0 0.130498 -1.313120 1.577114 7 1 0 -2.709507 1.629369 -1.109999 8 1 0 -0.475364 -3.127677 0.539650 9 1 0 -1.357615 -1.860775 -1.438305 10 6 0 -2.370122 0.605786 -1.185489 11 6 0 -0.978082 2.125701 0.951237 12 1 0 0.805083 0.618724 2.229107 13 1 0 0.651975 -1.868224 2.357273 14 1 0 -0.475884 2.675901 1.733465 15 16 0 1.627463 0.036366 -0.445131 16 8 0 2.043611 1.389094 -0.574587 17 8 0 0.760610 -0.808549 -1.244152 18 1 0 -1.682942 2.728131 0.397549 19 1 0 -2.863664 0.053428 -1.972145 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2936385 1.0830253 0.9258160 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -0.989529887451 -3.861831054896 1.020538931790 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 -1.956171620616 -2.547101027177 -1.002909891437 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 -2.706080216913 0.143109559680 -0.732497640726 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 -1.400396158762 1.569890160510 1.306008520328 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 0.419547580592 0.102229988925 2.835010500885 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 C6 Shell 6 SP 6 bf 21 - 24 0.246604675042 -2.481437538864 2.980313432969 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 H7 Shell 7 S 6 bf 25 - 25 -5.120227074937 3.079060673319 -2.097594225148 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 H8 Shell 8 S 6 bf 26 - 26 -0.898307803129 -5.910452949564 1.019790600241 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 -2.565519796109 -3.516354590931 -2.718002652931 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 C10 Shell 10 SP 6 bf 28 - 31 -4.478881109763 1.144768920764 -2.240249650919 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 C11 Shell 11 SP 6 bf 32 - 35 -1.848307700711 4.016993051476 1.797577310097 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 H12 Shell 12 S 6 bf 36 - 36 1.521386763946 1.169218138609 4.212401643528 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 H13 Shell 13 S 6 bf 37 - 37 1.232054938705 -3.530432394159 4.454600283075 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 -0.899290678577 5.056720061596 3.275774003572 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 S15 Shell 15 SPD 6 bf 39 - 47 3.075459383722 0.068722392354 -0.841175790628 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 O16 Shell 16 SP 6 bf 48 - 51 3.861865964625 2.625007589255 -1.085812176887 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 O17 Shell 17 SP 6 bf 52 - 55 1.437344097736 -1.527936920961 -2.351106655053 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 H18 Shell 18 S 6 bf 56 - 56 -3.180299693032 5.155421198275 0.751258627032 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 H19 Shell 19 S 6 bf 57 - 57 -5.411540663816 0.100963876337 -3.726814051711 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 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 348.6388690127 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Nonelectrostatic core Hamiltonian diagonalized for initial guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.814090780403E-02 A.U. after 22 cycles NFock= 21 Conv=0.32D-08 -V/T= 1.0002 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=1.42D-02 Max=1.35D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.15D-03 Max=1.06D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.22D-03 Max=1.61D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.11D-04 Max=4.53D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.74D-05 Max=9.77D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.22D-05 Max=2.72D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.06D-06 Max=8.64D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.15D-06 Max=2.45D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.09D-07 Max=5.58D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 47 RMS=1.33D-07 Max=1.21D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 19 RMS=2.39D-08 Max=2.24D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.94D-09 Max=4.28D-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 -- -1.17236 -1.10818 -1.07912 -1.01409 -0.99039 Alpha occ. eigenvalues -- -0.90046 -0.84486 -0.77024 -0.74354 -0.71720 Alpha occ. eigenvalues -- -0.63219 -0.60629 -0.59829 -0.58299 -0.54434 Alpha occ. eigenvalues -- -0.53881 -0.52601 -0.52176 -0.50945 -0.48982 Alpha occ. eigenvalues -- -0.47346 -0.45278 -0.44163 -0.43356 -0.42682 Alpha occ. eigenvalues -- -0.40170 -0.37276 -0.34740 -0.31095 Alpha virt. eigenvalues -- -0.03046 -0.01334 0.02248 0.02985 0.04382 Alpha virt. eigenvalues -- 0.08695 0.10563 0.13665 0.13886 0.15277 Alpha virt. eigenvalues -- 0.16610 0.17850 0.19097 0.19712 0.20809 Alpha virt. eigenvalues -- 0.21253 0.21361 0.21600 0.22001 0.22406 Alpha virt. eigenvalues -- 0.22724 0.22803 0.23820 0.28626 0.29569 Alpha virt. eigenvalues -- 0.30049 0.30845 0.33694 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17236 -1.10818 -1.07912 -1.01409 -0.99039 1 1 C 1S 0.06329 -0.25849 -0.19238 0.33761 0.19069 2 1PX 0.00940 -0.01032 0.00814 0.04777 -0.06469 3 1PY 0.03598 -0.10339 -0.07386 0.05982 0.02021 4 1PZ -0.00331 0.01675 -0.00079 0.04854 -0.11700 5 2 C 1S 0.06748 -0.27478 -0.20712 0.08592 0.38384 6 1PX 0.02286 -0.03914 0.01641 0.08008 -0.03439 7 1PY 0.02487 -0.04478 -0.03593 -0.12277 0.02151 8 1PZ 0.02216 -0.07221 -0.06438 0.10247 0.00263 9 3 C 1S 0.07942 -0.26783 -0.27118 -0.33508 0.27611 10 1PX 0.03333 -0.04413 -0.01127 0.08651 -0.09062 11 1PY -0.00459 0.03407 0.00006 -0.14395 -0.12513 12 1PZ 0.01576 -0.03337 -0.03515 0.04871 -0.14636 13 4 C 1S 0.10413 -0.24367 -0.28371 -0.27943 -0.33795 14 1PX 0.02847 -0.00254 0.00563 0.10079 -0.08147 15 1PY -0.02667 0.06619 0.03007 -0.12945 -0.11762 16 1PZ -0.01117 0.01584 0.00621 0.07464 -0.14029 17 5 C 1S 0.11393 -0.23848 -0.23308 0.16401 -0.34608 18 1PX 0.00003 0.05643 0.05682 0.03409 0.03729 19 1PY -0.00866 0.06186 0.02219 -0.17863 -0.05532 20 1PZ -0.04755 0.05169 0.03607 0.03106 0.00325 21 6 C 1S 0.08124 -0.25980 -0.20924 0.39100 -0.12350 22 1PX -0.00128 0.03334 0.03351 -0.01886 -0.03817 23 1PY 0.02970 -0.04795 -0.04809 -0.00105 -0.12334 24 1PZ -0.03103 0.07758 0.04559 -0.06117 -0.05214 25 7 H 1S 0.00766 -0.03797 -0.05450 -0.15480 0.07930 26 8 H 1S 0.01475 -0.07414 -0.05549 0.12679 0.07660 27 9 H 1S 0.01599 -0.08563 -0.06508 0.01167 0.17538 28 10 C 1S 0.02235 -0.11417 -0.14668 -0.35976 0.28239 29 1PX 0.01522 -0.04966 -0.05175 -0.08252 0.05603 30 1PY -0.00536 0.02932 0.02632 0.01714 -0.08507 31 1PZ 0.01035 -0.04171 -0.05042 -0.07966 0.02648 32 11 C 1S 0.03617 -0.09651 -0.15281 -0.30265 -0.34563 33 1PX 0.01021 -0.00752 -0.01124 0.00866 -0.05003 34 1PY -0.02479 0.06132 0.07821 0.08994 0.10708 35 1PZ -0.00658 0.01360 0.01727 0.04898 -0.01310 36 12 H 1S 0.03811 -0.06575 -0.08000 0.04673 -0.16341 37 13 H 1S 0.02140 -0.07628 -0.06338 0.15280 -0.05310 38 14 H 1S 0.01267 -0.03006 -0.05182 -0.09930 -0.15083 39 15 S 1S 0.62043 0.06649 0.10048 0.00400 -0.01051 40 1PX -0.08624 0.18759 -0.14818 0.01910 0.02819 41 1PY 0.13007 0.29189 -0.26534 0.01737 0.02531 42 1PZ -0.13991 0.01907 -0.15628 0.04440 -0.03620 43 1D 0 -0.03922 -0.02403 0.01362 -0.00216 -0.00836 44 1D+1 0.02714 -0.01697 0.03826 -0.00767 0.00175 45 1D-1 0.02336 -0.02312 0.03977 -0.00713 -0.00481 46 1D+2 -0.04859 -0.04234 0.02082 -0.00385 -0.00590 47 1D-2 0.07272 0.00740 0.02038 -0.00002 0.00585 48 16 O 1S 0.46467 0.46293 -0.31668 0.04352 0.07962 49 1PX -0.09752 -0.03371 0.01754 0.00089 0.00273 50 1PY -0.24632 -0.15407 0.07208 -0.01101 -0.01713 51 1PZ 0.00525 0.01659 -0.03325 0.00819 -0.00956 52 17 O 1S 0.39879 -0.34306 0.53342 -0.07460 0.02007 53 1PX 0.11916 -0.00977 0.13677 -0.02052 -0.04931 54 1PY 0.15832 -0.03042 0.10013 -0.02981 -0.01587 55 1PZ 0.12257 -0.09201 0.08106 0.01052 0.00273 56 18 H 1S 0.01057 -0.03373 -0.05555 -0.13761 -0.10892 57 19 H 1S 0.00622 -0.03845 -0.04861 -0.12530 0.13150 6 7 8 9 10 O O O O O Eigenvalues -- -0.90046 -0.84486 -0.77024 -0.74354 -0.71720 1 1 C 1S -0.26699 0.30936 -0.09850 0.11097 -0.23612 2 1PX 0.09558 0.10088 -0.08672 -0.04486 0.02593 3 1PY 0.01969 -0.08941 -0.00457 -0.05090 0.13065 4 1PZ 0.18919 0.16322 -0.19122 -0.07039 0.06701 5 2 C 1S -0.32154 -0.18919 0.26155 0.01093 0.13886 6 1PX -0.05797 0.04654 -0.04335 -0.01985 -0.11542 7 1PY 0.13862 -0.14330 -0.12598 -0.10975 0.21421 8 1PZ -0.06952 0.06020 -0.15845 0.07215 -0.10998 9 3 C 1S 0.12570 -0.15391 -0.23077 -0.09229 0.18740 10 1PX -0.14341 -0.16285 -0.11911 -0.04141 0.03379 11 1PY 0.10942 0.15526 -0.17745 0.01742 -0.18170 12 1PZ -0.11596 -0.09473 -0.21907 -0.02291 -0.05647 13 4 C 1S -0.14267 -0.13919 -0.22186 -0.01117 -0.20123 14 1PX 0.03163 -0.11031 0.15618 0.08341 -0.12443 15 1PY -0.16783 0.25101 0.13499 0.00379 0.07992 16 1PZ -0.02187 -0.00178 0.23003 0.04069 -0.11216 17 5 C 1S 0.27094 -0.24115 0.27585 0.03754 -0.13594 18 1PX 0.05828 0.04523 0.12571 0.04698 0.10560 19 1PY -0.16408 -0.11837 0.05718 0.10123 -0.23482 20 1PZ 0.06857 0.06555 0.16149 -0.06703 0.08253 21 6 C 1S 0.28846 0.27679 -0.06633 -0.13929 0.20665 22 1PX 0.08341 -0.01713 0.08438 -0.01364 0.10950 23 1PY 0.14181 -0.24046 0.19042 0.00298 0.00971 24 1PZ 0.10025 -0.01890 0.09280 -0.07999 0.13208 25 7 H 1S 0.15519 0.18027 0.08106 0.07389 -0.19882 26 8 H 1S -0.12902 0.19315 -0.04434 0.07912 -0.18724 27 9 H 1S -0.13818 -0.08005 0.24266 0.00030 0.07665 28 10 C 1S 0.37079 0.26710 0.17384 0.10505 -0.22885 29 1PX 0.01898 -0.05683 -0.11134 -0.06173 0.14394 30 1PY -0.01391 0.07584 -0.03992 0.02883 -0.13658 31 1PZ 0.01400 -0.02440 -0.14363 -0.04968 0.09197 32 11 C 1S -0.32236 0.31920 0.18266 -0.02966 0.24338 33 1PX -0.01557 -0.05038 0.05055 0.02968 -0.07487 34 1PY 0.03466 0.07878 0.13420 -0.00238 0.20930 35 1PZ -0.00063 -0.01854 0.11080 0.01395 -0.00153 36 12 H 1S 0.11596 -0.10254 0.24733 0.03806 -0.06808 37 13 H 1S 0.15073 0.18353 -0.02447 -0.10342 0.18261 38 14 H 1S -0.14234 0.14919 0.18644 -0.00143 0.16036 39 15 S 1S 0.03637 -0.00745 -0.05177 0.48724 0.17227 40 1PX -0.00655 0.04243 0.00342 0.00076 0.01962 41 1PY -0.01800 -0.02070 0.00925 -0.05110 -0.01498 42 1PZ 0.02605 -0.05607 0.03652 0.06513 -0.00198 43 1D 0 0.00697 -0.00068 0.00023 0.00734 0.00064 44 1D+1 -0.00065 0.00680 -0.00339 -0.00370 0.00183 45 1D-1 0.00215 0.00513 -0.00184 0.00308 -0.00527 46 1D+2 0.00244 -0.00887 -0.00219 0.00832 0.00399 47 1D-2 -0.00161 0.00751 0.00028 -0.00979 -0.00007 48 16 O 1S -0.04374 0.03252 0.05736 -0.47663 -0.15988 49 1PX 0.00057 0.01523 0.00756 -0.07546 -0.01905 50 1PY -0.00318 -0.00432 0.02441 -0.23344 -0.09985 51 1PZ 0.00609 -0.01600 0.01481 0.04153 0.00075 52 17 O 1S -0.03996 0.03900 0.10635 -0.47559 -0.16490 53 1PX 0.05087 0.07171 -0.07373 0.18885 0.02881 54 1PY 0.03023 -0.00555 -0.06114 0.14760 0.07421 55 1PZ -0.00658 -0.02035 -0.02397 0.16739 0.05390 56 18 H 1S -0.12608 0.20274 0.08423 -0.02632 0.20542 57 19 H 1S 0.16368 0.12632 0.18486 0.07930 -0.14942 11 12 13 14 15 O O O O O Eigenvalues -- -0.63219 -0.60629 -0.59829 -0.58299 -0.54434 1 1 C 1S -0.04535 -0.02964 0.18806 -0.02098 -0.01921 2 1PX -0.00403 -0.09828 -0.06781 -0.21464 -0.04643 3 1PY 0.37009 -0.04759 -0.13861 0.10766 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6 C 1S 1.10857 22 1PX 0.95442 23 1PY 0.98235 24 1PZ 0.98352 25 7 H 1S 0.84007 26 8 H 1S 0.83688 27 9 H 1S 0.85465 28 10 C 1S 1.12353 29 1PX 1.03079 30 1PY 1.12544 31 1PZ 1.05066 32 11 C 1S 1.12265 33 1PX 1.09136 34 1PY 1.03433 35 1PZ 1.10305 36 12 H 1S 0.83458 37 13 H 1S 0.86182 38 14 H 1S 0.83957 39 15 S 1S 1.88821 40 1PX 0.79369 41 1PY 0.79936 42 1PZ 0.86750 43 1D 0 0.06728 44 1D+1 0.04020 45 1D-1 0.09311 46 1D+2 0.10887 47 1D-2 0.17875 48 16 O 1S 1.87366 49 1PX 1.57094 50 1PY 1.47743 51 1PZ 1.68148 52 17 O 1S 1.88543 53 1PX 1.51856 54 1PY 1.55789 55 1PZ 1.64372 56 18 H 1S 0.84066 57 19 H 1S 0.84270 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.307950 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.930209 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.001699 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.943980 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.308457 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.028868 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.840075 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.836884 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.854655 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.330430 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.351386 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.834578 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 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.861819 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.839575 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.836975 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.603506 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.605596 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.840661 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.842697 Mulliken charges: 1 1 C -0.307950 2 C 0.069791 3 C -0.001699 4 C 0.056020 5 C -0.308457 6 C -0.028868 7 H 0.159925 8 H 0.163116 9 H 0.145345 10 C -0.330430 11 C -0.351386 12 H 0.165422 13 H 0.138181 14 H 0.160425 15 S 1.163025 16 O -0.603506 17 O -0.605596 18 H 0.159339 19 H 0.157303 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.144834 2 C 0.215137 3 C -0.001699 4 C 0.056020 5 C -0.143035 6 C 0.109313 10 C -0.013201 11 C -0.031623 15 S 1.163025 16 O -0.603506 17 O -0.605596 APT charges: 1 1 C -0.307950 2 C 0.069791 3 C -0.001699 4 C 0.056020 5 C -0.308457 6 C -0.028868 7 H 0.159925 8 H 0.163116 9 H 0.145345 10 C -0.330430 11 C -0.351386 12 H 0.165422 13 H 0.138181 14 H 0.160425 15 S 1.163025 16 O -0.603506 17 O -0.605596 18 H 0.159339 19 H 0.157303 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.144834 2 C 0.215137 3 C -0.001699 4 C 0.056020 5 C -0.143035 6 C 0.109313 10 C -0.013201 11 C -0.031623 15 S 1.163025 16 O -0.603506 17 O -0.605596 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5372 Y= -0.9027 Z= 1.4750 Tot= 1.8108 N-N= 3.486388690127D+02 E-N=-6.256138979377D+02 KE=-3.454461699649D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.172365 -0.922332 2 O -1.108183 -1.005577 3 O -1.079117 -0.964519 4 O -1.014094 -1.023877 5 O -0.990392 -1.005187 6 O -0.900460 -0.911667 7 O -0.844865 -0.861070 8 O -0.770243 -0.775741 9 O -0.743541 -0.631005 10 O -0.717203 -0.718776 11 O -0.632194 -0.629372 12 O -0.606291 -0.580920 13 O -0.598286 -0.611070 14 O -0.582991 -0.485379 15 O -0.544344 -0.395161 16 O -0.538810 -0.442165 17 O -0.526008 -0.516042 18 O -0.521760 -0.454706 19 O -0.509453 -0.530389 20 O -0.489816 -0.485305 21 O -0.473461 -0.392445 22 O -0.452779 -0.438171 23 O -0.441628 -0.378832 24 O -0.433558 -0.349691 25 O -0.426821 -0.388725 26 O -0.401703 -0.394265 27 O -0.372755 -0.362241 28 O -0.347398 -0.273044 29 O -0.310953 -0.344632 30 V -0.030465 -0.286188 31 V -0.013339 -0.171158 32 V 0.022478 -0.107985 33 V 0.029848 -0.273452 34 V 0.043819 -0.252345 35 V 0.086950 -0.227138 36 V 0.105625 -0.046424 37 V 0.136651 -0.221277 38 V 0.138863 -0.223573 39 V 0.152766 -0.240648 40 V 0.166105 -0.187387 41 V 0.178496 -0.210707 42 V 0.190970 -0.242478 43 V 0.197115 -0.216352 44 V 0.208092 -0.197850 45 V 0.212527 -0.244731 46 V 0.213608 -0.219879 47 V 0.216005 -0.230771 48 V 0.220008 -0.232669 49 V 0.224060 -0.241508 50 V 0.227244 -0.237583 51 V 0.228028 -0.240640 52 V 0.238197 -0.250272 53 V 0.286261 -0.064385 54 V 0.295692 -0.127081 55 V 0.300492 -0.103490 56 V 0.308446 -0.108213 57 V 0.336939 -0.047265 Total kinetic energy from orbitals=-3.454461699649D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 66.276 17.560 121.634 23.222 5.048 71.243 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 -0.000009083 0.000002592 -0.000016906 2 6 0.008690664 -0.002595349 -0.003434936 3 6 -0.000000514 0.000000375 -0.000004093 4 6 0.000010781 0.000004759 0.000011780 5 6 0.003258904 0.000038010 -0.004537494 6 6 0.000004658 -0.000000058 0.000009703 7 1 -0.000001415 0.000001609 -0.000003904 8 1 0.000000113 -0.000001773 0.000002134 9 1 -0.000005678 0.000000573 0.000000434 10 6 0.000007452 -0.000004695 0.000004905 11 6 -0.000001795 0.000001942 -0.000010075 12 1 0.000002903 -0.000002792 0.000004517 13 1 0.000000346 0.000001832 -0.000002588 14 1 0.000001170 -0.000001518 0.000002036 15 16 -0.003291638 -0.000033187 0.004509108 16 8 0.000002710 -0.000002839 0.000003470 17 8 -0.008668313 0.002591354 0.003463308 18 1 0.000001294 -0.000000589 0.000001605 19 1 -0.000002562 -0.000000245 -0.000003004 ------------------------------------------------------------------- Cartesian Forces: Max 0.008690664 RMS 0.002095490 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.015176346 RMS 0.002723127 Search for a saddle point. Step number 1 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.02530 0.00178 0.00741 0.01051 0.01184 Eigenvalues --- 0.01684 0.01824 0.01933 0.01987 0.02085 Eigenvalues --- 0.02359 0.02869 0.03596 0.04079 0.04441 Eigenvalues --- 0.04550 0.06625 0.07831 0.08057 0.08538 Eigenvalues --- 0.08596 0.10175 0.10462 0.10681 0.10803 Eigenvalues --- 0.10927 0.13739 0.14521 0.14875 0.15684 Eigenvalues --- 0.17940 0.19132 0.26020 0.26382 0.26847 Eigenvalues --- 0.26901 0.27275 0.27932 0.27995 0.28055 Eigenvalues --- 0.30598 0.36918 0.37430 0.39251 0.45801 Eigenvalues --- 0.50317 0.57552 0.60978 0.72737 0.75615 Eigenvalues --- 0.77264 Eigenvectors required to have negative eigenvalues: R6 D28 D36 D1 D37 1 0.76704 0.21748 -0.21263 0.19984 -0.18365 D11 D30 D4 D12 R19 1 -0.17897 0.17827 0.16388 -0.14596 -0.13999 RFO step: Lambda0=4.997178279D-03 Lambda=-1.63943957D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05038896 RMS(Int)= 0.00574779 Iteration 2 RMS(Cart)= 0.00810272 RMS(Int)= 0.00074338 Iteration 3 RMS(Cart)= 0.00001566 RMS(Int)= 0.00074332 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00074332 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59947 0.00090 0.00000 0.03657 0.03655 2.63603 R2 2.69708 0.00075 0.00000 -0.03688 -0.03684 2.66024 R3 2.05065 0.00000 0.00000 -0.00180 -0.00180 2.04885 R4 2.80584 0.00055 0.00000 0.00833 0.00832 2.81416 R5 2.06211 0.00000 0.00000 0.00044 0.00044 2.06255 R6 3.79108 0.01423 0.00000 -0.24734 -0.24734 3.54374 R7 2.80999 0.00104 0.00000 -0.00003 -0.00007 2.80992 R8 2.53367 0.00000 0.00000 -0.00191 -0.00191 2.53175 R9 2.79358 0.00042 0.00000 0.00205 0.00202 2.79560 R10 2.53586 0.00000 0.00000 -0.00128 -0.00128 2.53458 R11 2.59352 -0.00012 0.00000 0.02973 0.02978 2.62330 R12 2.06148 -0.00001 0.00000 -0.00135 -0.00135 2.06014 R13 2.06035 0.00000 0.00000 0.00054 0.00054 2.06089 R14 2.04283 0.00000 0.00000 0.00124 0.00124 2.04407 R15 2.04188 0.00000 0.00000 0.00021 0.00021 2.04208 R16 2.04126 0.00000 0.00000 -0.00042 -0.00042 2.04084 R17 2.04083 0.00000 0.00000 -0.00091 -0.00091 2.03993 R18 2.68568 0.00000 0.00000 0.01040 0.01040 2.69608 R19 2.74092 -0.00054 0.00000 0.04253 0.04253 2.78345 A1 2.06825 0.00141 0.00000 -0.01190 -0.01357 2.05467 A2 2.11943 -0.00090 0.00000 -0.01048 -0.00968 2.10975 A3 2.08424 -0.00030 0.00000 0.02012 0.02085 2.10509 A4 2.10516 -0.00209 0.00000 -0.02657 -0.02991 2.07525 A5 2.11715 0.00063 0.00000 -0.00367 -0.00457 2.11258 A6 1.65080 0.00394 0.00000 0.03314 0.03411 1.68491 A7 2.03962 0.00104 0.00000 0.00897 0.00768 2.04730 A8 1.58656 0.00327 0.00000 0.06384 0.06460 1.65116 A9 1.66603 -0.00544 0.00000 -0.00048 -0.00088 1.66515 A10 2.01812 0.00082 0.00000 -0.00936 -0.01087 2.00725 A11 2.10447 -0.00038 0.00000 0.00209 0.00284 2.10732 A12 2.16047 -0.00046 0.00000 0.00732 0.00807 2.16855 A13 2.01863 0.00053 0.00000 -0.00957 -0.01111 2.00752 A14 2.15141 -0.00026 0.00000 0.00194 0.00270 2.15411 A15 2.11292 -0.00029 0.00000 0.00774 0.00850 2.12142 A16 2.10667 -0.00072 0.00000 -0.02245 -0.02578 2.08089 A17 2.02860 0.00040 0.00000 0.00135 -0.00003 2.02857 A18 2.11043 0.00047 0.00000 -0.00787 -0.00907 2.10137 A19 2.09407 0.00025 0.00000 -0.00549 -0.00706 2.08701 A20 2.06983 -0.00011 0.00000 0.01511 0.01587 2.08570 A21 2.11227 -0.00002 0.00000 -0.01065 -0.00990 2.10237 A22 2.15610 0.00000 0.00000 -0.00263 -0.00263 2.15347 A23 2.15406 0.00000 0.00000 0.00201 0.00201 2.15607 A24 1.97303 0.00000 0.00000 0.00062 0.00062 1.97365 A25 2.15290 0.00000 0.00000 -0.00123 -0.00123 2.15167 A26 2.15820 0.00000 0.00000 0.00070 0.00070 2.15890 A27 1.97205 0.00000 0.00000 0.00053 0.00052 1.97258 A28 2.31758 -0.00001 0.00000 -0.04000 -0.04000 2.27758 A29 2.08940 0.01518 0.00000 0.02116 0.02116 2.11056 D1 -0.44914 -0.00015 0.00000 -0.12222 -0.12158 -0.57072 D2 2.91942 0.00192 0.00000 -0.01137 -0.01169 2.90773 D3 1.18752 0.00577 0.00000 -0.03099 -0.03124 1.15629 D4 2.85412 -0.00165 0.00000 -0.10795 -0.10742 2.74671 D5 -0.06050 0.00042 0.00000 0.00289 0.00247 -0.05803 D6 -1.79240 0.00427 0.00000 -0.01672 -0.01707 -1.80947 D7 0.01512 0.00075 0.00000 0.01583 0.01579 0.03091 D8 -3.00072 -0.00037 0.00000 0.02579 0.02588 -2.97484 D9 2.99838 0.00215 0.00000 -0.00097 -0.00122 2.99716 D10 -0.01746 0.00103 0.00000 0.00899 0.00887 -0.00859 D11 0.44312 0.00021 0.00000 0.10382 0.10304 0.54616 D12 -2.68274 0.00125 0.00000 0.10040 0.09978 -2.58296 D13 -2.91570 -0.00181 0.00000 -0.00360 -0.00408 -2.91978 D14 0.24162 -0.00076 0.00000 -0.00702 -0.00734 0.23428 D15 -1.23006 -0.00616 0.00000 0.02919 0.02957 -1.20050 D16 1.92726 -0.00512 0.00000 0.02576 0.02630 1.95356 D17 -1.09565 0.00025 0.00000 -0.04471 -0.04509 -1.14073 D18 1.01296 -0.00126 0.00000 -0.06267 -0.06241 0.95055 D19 3.05664 -0.00019 0.00000 -0.04631 -0.04619 3.01045 D20 -0.02738 -0.00108 0.00000 0.01344 0.01339 -0.01399 D21 3.13703 -0.00006 0.00000 0.00797 0.00810 -3.13805 D22 3.09792 -0.00216 0.00000 0.01693 0.01672 3.11464 D23 -0.02085 -0.00114 0.00000 0.01145 0.01143 -0.00942 D24 3.11914 -0.00056 0.00000 0.00177 0.00169 3.12083 D25 -0.02463 -0.00056 0.00000 0.00298 0.00290 -0.02173 D26 -0.00539 0.00056 0.00000 -0.00178 -0.00170 -0.00709 D27 3.13403 0.00056 0.00000 -0.00057 -0.00049 3.13353 D28 -0.38855 0.00127 0.00000 -0.11726 -0.11682 -0.50537 D29 3.04112 0.00064 0.00000 -0.00759 -0.00742 3.03369 D30 2.73077 0.00027 0.00000 -0.11199 -0.11171 2.61905 D31 -0.12275 -0.00036 0.00000 -0.00232 -0.00231 -0.12507 D32 -3.13987 -0.00053 0.00000 0.00049 0.00040 -3.13947 D33 -0.00708 -0.00053 0.00000 -0.00078 -0.00087 -0.00794 D34 0.02573 0.00053 0.00000 -0.00505 -0.00497 0.02076 D35 -3.12465 0.00053 0.00000 -0.00632 -0.00624 -3.13090 D36 0.41164 -0.00113 0.00000 0.10724 0.10679 0.51843 D37 -2.85882 0.00001 0.00000 0.09893 0.09850 -2.76033 D38 -3.03157 -0.00049 0.00000 -0.00623 -0.00593 -3.03750 D39 -0.01885 0.00065 0.00000 -0.01454 -0.01422 -0.03307 D40 -1.91266 0.00000 0.00000 0.10000 0.10000 -1.81266 Item Value Threshold Converged? Maximum Force 0.015176 0.000450 NO RMS Force 0.002723 0.000300 NO Maximum Displacement 0.159928 0.001800 NO RMS Displacement 0.052583 0.001200 NO Predicted change in Energy= 2.066175D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.536868 -2.030161 -0.555744 2 6 0 0.963668 -1.322333 0.567928 3 6 0 1.404899 0.090496 0.403881 4 6 0 0.721329 0.840309 -0.683094 5 6 0 -0.278776 0.062396 -1.446746 6 6 0 -0.116422 -1.310384 -1.574008 7 1 0 2.726968 1.618407 1.094819 8 1 0 0.556366 -3.114080 -0.571144 9 1 0 1.275818 -1.842119 1.475484 10 6 0 2.361111 0.604825 1.188765 11 6 0 0.990545 2.120257 -0.980046 12 1 0 -0.865871 0.618586 -2.177813 13 1 0 -0.599526 -1.851004 -2.388681 14 1 0 0.491293 2.663280 -1.768843 15 16 0 -1.625999 0.019160 0.428888 16 8 0 -1.958981 1.391752 0.630384 17 8 0 -0.744254 -0.874287 1.199491 18 1 0 1.719372 2.716872 -0.452652 19 1 0 2.845370 0.051300 1.980504 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394925 0.000000 3 C 2.484259 1.489188 0.000000 4 C 2.879209 2.510140 1.486944 0.000000 5 C 2.416186 2.742271 2.502073 1.479366 0.000000 6 C 1.407739 2.398880 2.861630 2.474073 1.388193 7 H 4.564312 3.469119 2.135363 2.790878 4.232637 8 H 1.084203 2.161883 3.455429 3.959412 3.399138 9 H 2.169630 1.091455 2.213593 3.487454 3.818817 10 C 3.648880 2.460127 1.339746 2.499639 3.769503 11 C 4.196645 3.774702 2.491360 1.341240 2.462474 12 H 3.408027 3.827985 3.478566 2.191472 1.090177 13 H 2.164059 3.385943 3.947853 3.449182 2.156670 14 H 4.847894 4.644216 3.489216 2.134242 2.731547 15 S 3.138027 2.919813 3.031841 2.724103 2.309736 16 O 4.398369 3.988989 3.613898 3.035354 2.984082 17 O 2.461334 1.875264 2.486495 2.938009 2.845455 18 H 4.893186 4.234129 2.780359 2.137916 3.468006 19 H 4.011759 2.724526 2.135938 3.496976 4.637505 6 7 8 9 10 6 C 0.000000 7 H 4.877020 0.000000 8 H 2.170645 5.466569 0.000000 9 H 3.394183 3.771734 2.514793 0.000000 10 C 4.176016 1.081676 4.492732 2.692138 0.000000 11 C 3.653418 2.751742 5.268206 4.670271 2.979719 12 H 2.155732 4.961679 4.305454 4.897803 4.663416 13 H 1.090574 5.936089 2.496976 4.295203 5.253056 14 H 4.024585 3.780287 5.900560 5.607116 4.059668 15 S 2.838680 4.685016 3.947148 3.602813 4.100911 16 O 3.944098 4.714360 5.298412 4.651455 4.426538 17 O 2.876917 4.274793 3.137425 2.256891 3.439649 18 H 4.565783 2.148614 5.946985 4.969793 2.750785 19 H 4.822961 1.803962 4.665841 2.510691 1.080624 11 12 13 14 15 11 C 0.000000 12 H 2.671318 0.000000 13 H 4.503720 2.492846 0.000000 14 H 1.079966 2.487955 4.685386 0.000000 15 S 3.639507 2.780647 3.534100 4.037861 0.000000 16 O 3.438591 3.111052 4.634473 3.657447 1.426705 17 O 4.089891 3.694542 3.721546 4.780373 1.472940 18 H 1.079483 3.749996 5.476403 1.800947 4.387058 19 H 4.060273 5.602385 5.880123 5.140207 4.733042 16 17 18 19 16 O 0.000000 17 O 2.633321 0.000000 18 H 4.056993 4.657838 0.000000 19 H 5.167342 3.788415 3.780661 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.375108 -2.056264 0.579470 2 6 0 -0.857991 -1.395429 -0.550104 3 6 0 -1.408551 -0.020033 -0.398946 4 6 0 -0.784227 0.791994 0.678939 5 6 0 0.275113 0.102699 1.447830 6 6 0 0.221277 -1.277246 1.589018 7 1 0 -2.847645 1.392356 -1.101756 8 1 0 -0.309395 -3.138159 0.605610 9 1 0 -1.129818 -1.947189 -1.451738 10 6 0 -2.403468 0.409739 -1.186573 11 6 0 -1.152654 2.049764 0.963894 12 1 0 0.817891 0.710567 2.171967 13 1 0 0.746661 -1.770074 2.407825 14 1 0 -0.696319 2.638188 1.746098 15 16 0 1.618543 0.146577 -0.430507 16 8 0 1.842374 1.538988 -0.646330 17 8 0 0.808447 -0.821020 -1.190145 18 1 0 -1.926936 2.581997 0.432387 19 1 0 -2.844036 -0.188007 -1.971651 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2968328 1.1083369 0.9411497 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 350.0166606886 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: "\\icnas2.cc.ic.ac.uk\ksg115\Desktop\Y3 Comp Lab\Exercise 3\extra exo\extra product 2 frozen pm6 TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999198 0.007585 -0.001932 -0.039280 Ang= 4.59 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.940098685874E-02 A.U. after 17 cycles NFock= 16 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 -0.003388421 -0.001699781 -0.005183922 2 6 -0.001869985 0.003187394 0.004361780 3 6 0.000946932 0.000855448 0.000473986 4 6 0.000702133 0.000475801 -0.000100424 5 6 -0.002370092 0.004108316 0.001978124 6 6 0.000951150 -0.005373802 0.001539274 7 1 -0.000037312 0.000015724 0.000027009 8 1 0.000331496 -0.000042235 -0.000315640 9 1 0.000665651 -0.000377755 0.000183120 10 6 -0.000143609 -0.000029565 -0.000181890 11 6 -0.000001027 -0.000131322 0.000132814 12 1 0.000070477 0.000079039 -0.000318429 13 1 0.000374638 0.000008134 -0.000143012 14 1 0.000014434 -0.000018289 -0.000003829 15 16 -0.001282864 0.001979976 -0.005012173 16 8 -0.000114666 0.000664363 -0.000027093 17 8 0.005205997 -0.003721700 0.002556919 18 1 -0.000057683 0.000021885 0.000047562 19 1 0.000002751 -0.000001631 -0.000014176 ------------------------------------------------------------------- Cartesian Forces: Max 0.005373802 RMS 0.001941718 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008022935 RMS 0.001509438 Search for a saddle point. Step number 2 out of a maximum of 98 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 --- -0.05114 0.00184 0.00839 0.01071 0.01265 Eigenvalues --- 0.01690 0.01824 0.01932 0.01985 0.02094 Eigenvalues --- 0.02359 0.02867 0.03599 0.04192 0.04441 Eigenvalues --- 0.04573 0.06617 0.07824 0.08087 0.08537 Eigenvalues --- 0.08595 0.10157 0.10433 0.10681 0.10799 Eigenvalues --- 0.10905 0.13706 0.14519 0.14874 0.15668 Eigenvalues --- 0.17936 0.19104 0.26019 0.26383 0.26847 Eigenvalues --- 0.26901 0.27272 0.27932 0.27990 0.28054 Eigenvalues --- 0.30509 0.36879 0.37396 0.39247 0.45793 Eigenvalues --- 0.50318 0.57488 0.60918 0.72739 0.75616 Eigenvalues --- 0.77264 Eigenvectors required to have negative eigenvalues: R6 D28 D36 D1 D37 1 -0.76120 -0.21030 0.20284 -0.18281 0.18138 R19 D30 D11 D4 R2 1 0.17451 -0.17019 0.15965 -0.15815 -0.13864 RFO step: Lambda0=9.378575280D-04 Lambda=-5.87193645D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01930782 RMS(Int)= 0.00032081 Iteration 2 RMS(Cart)= 0.00044537 RMS(Int)= 0.00007736 Iteration 3 RMS(Cart)= 0.00000037 RMS(Int)= 0.00007736 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63603 0.00465 0.00000 -0.00563 -0.00564 2.63039 R2 2.66024 -0.00239 0.00000 0.00609 0.00610 2.66634 R3 2.04885 0.00005 0.00000 0.00044 0.00044 2.04929 R4 2.81416 0.00078 0.00000 -0.00302 -0.00303 2.81113 R5 2.06255 0.00052 0.00000 0.00072 0.00072 2.06327 R6 3.54374 -0.00456 0.00000 0.09855 0.09855 3.64229 R7 2.80992 -0.00016 0.00000 0.00017 0.00016 2.81008 R8 2.53175 -0.00023 0.00000 0.00044 0.00044 2.53220 R9 2.79560 0.00073 0.00000 0.00002 0.00003 2.79563 R10 2.53458 -0.00017 0.00000 0.00027 0.00027 2.53484 R11 2.62330 0.00460 0.00000 -0.00332 -0.00330 2.62000 R12 2.06014 0.00022 0.00000 0.00053 0.00053 2.06067 R13 2.06089 -0.00006 0.00000 -0.00034 -0.00034 2.06055 R14 2.04407 0.00000 0.00000 -0.00030 -0.00030 2.04378 R15 2.04208 -0.00001 0.00000 -0.00003 -0.00003 2.04205 R16 2.04084 -0.00001 0.00000 0.00016 0.00016 2.04100 R17 2.03993 0.00000 0.00000 0.00027 0.00027 2.04020 R18 2.69608 0.00066 0.00000 -0.00114 -0.00114 2.69494 R19 2.78345 0.00508 0.00000 -0.00502 -0.00502 2.77843 A1 2.05467 -0.00101 0.00000 0.00473 0.00449 2.05916 A2 2.10975 0.00075 0.00000 0.00221 0.00227 2.11202 A3 2.10509 0.00023 0.00000 -0.00428 -0.00423 2.10087 A4 2.07525 0.00100 0.00000 0.01254 0.01219 2.08744 A5 2.11258 -0.00009 0.00000 -0.00098 -0.00104 2.11155 A6 1.68491 -0.00221 0.00000 -0.01175 -0.01161 1.67330 A7 2.04730 -0.00072 0.00000 -0.00220 -0.00227 2.04503 A8 1.65116 -0.00075 0.00000 -0.02142 -0.02131 1.62985 A9 1.66515 0.00240 0.00000 0.00449 0.00444 1.66959 A10 2.00725 -0.00030 0.00000 0.00334 0.00313 2.01038 A11 2.10732 0.00024 0.00000 -0.00068 -0.00058 2.10674 A12 2.16855 0.00006 0.00000 -0.00268 -0.00258 2.16597 A13 2.00752 0.00001 0.00000 0.00479 0.00461 2.01213 A14 2.15411 -0.00012 0.00000 -0.00159 -0.00150 2.15261 A15 2.12142 0.00012 0.00000 -0.00320 -0.00311 2.11831 A16 2.08089 0.00023 0.00000 0.00812 0.00783 2.08872 A17 2.02857 -0.00014 0.00000 0.00061 0.00056 2.02913 A18 2.10137 -0.00022 0.00000 0.00152 0.00147 2.10284 A19 2.08701 0.00003 0.00000 0.00306 0.00287 2.08988 A20 2.08570 -0.00007 0.00000 -0.00285 -0.00278 2.08292 A21 2.10237 0.00003 0.00000 0.00098 0.00105 2.10342 A22 2.15347 -0.00001 0.00000 0.00065 0.00065 2.15411 A23 2.15607 0.00000 0.00000 -0.00055 -0.00055 2.15551 A24 1.97365 0.00001 0.00000 -0.00009 -0.00009 1.97356 A25 2.15167 -0.00001 0.00000 0.00031 0.00031 2.15198 A26 2.15890 0.00001 0.00000 -0.00014 -0.00014 2.15876 A27 1.97258 0.00000 0.00000 -0.00018 -0.00018 1.97240 A28 2.27758 0.00020 0.00000 0.00472 0.00472 2.28230 A29 2.11056 -0.00802 0.00000 -0.01775 -0.01775 2.09282 D1 -0.57072 0.00010 0.00000 0.04260 0.04269 -0.52803 D2 2.90773 -0.00041 0.00000 0.01121 0.01122 2.91895 D3 1.15629 -0.00184 0.00000 0.01352 0.01349 1.16978 D4 2.74671 0.00032 0.00000 0.02608 0.02614 2.77285 D5 -0.05803 -0.00019 0.00000 -0.00532 -0.00534 -0.06337 D6 -1.80947 -0.00162 0.00000 -0.00301 -0.00306 -1.81253 D7 0.03091 -0.00026 0.00000 -0.00849 -0.00846 0.02245 D8 -2.97484 -0.00022 0.00000 -0.01846 -0.01844 -2.99328 D9 2.99716 -0.00042 0.00000 0.00867 0.00866 3.00582 D10 -0.00859 -0.00038 0.00000 -0.00130 -0.00132 -0.00991 D11 0.54616 -0.00013 0.00000 -0.03740 -0.03750 0.50867 D12 -2.58296 -0.00050 0.00000 -0.03579 -0.03588 -2.61884 D13 -2.91978 0.00047 0.00000 -0.00707 -0.00710 -2.92688 D14 0.23428 0.00009 0.00000 -0.00546 -0.00548 0.22880 D15 -1.20050 0.00268 0.00000 -0.01375 -0.01369 -1.21419 D16 1.95356 0.00230 0.00000 -0.01214 -0.01207 1.94149 D17 -1.14073 0.00057 0.00000 0.02830 0.02825 -1.11248 D18 0.95055 0.00110 0.00000 0.03540 0.03544 0.98598 D19 3.01045 0.00060 0.00000 0.03059 0.03059 3.04104 D20 -0.01399 0.00058 0.00000 0.00023 0.00022 -0.01377 D21 -3.13805 0.00008 0.00000 0.00035 0.00036 -3.13770 D22 3.11464 0.00097 0.00000 -0.00142 -0.00145 3.11320 D23 -0.00942 0.00047 0.00000 -0.00130 -0.00131 -0.01073 D24 3.12083 0.00025 0.00000 0.00018 0.00017 3.12101 D25 -0.02173 0.00022 0.00000 -0.00127 -0.00127 -0.02300 D26 -0.00709 -0.00016 0.00000 0.00190 0.00190 -0.00519 D27 3.13353 -0.00020 0.00000 0.00045 0.00046 3.13399 D28 -0.50537 -0.00054 0.00000 0.03386 0.03389 -0.47148 D29 3.03369 -0.00016 0.00000 0.00676 0.00677 3.04046 D30 2.61905 -0.00005 0.00000 0.03375 0.03377 2.65283 D31 -0.12507 0.00033 0.00000 0.00666 0.00665 -0.11841 D32 -3.13947 0.00025 0.00000 0.00021 0.00020 -3.13927 D33 -0.00794 0.00020 0.00000 -0.00028 -0.00029 -0.00823 D34 0.02076 -0.00028 0.00000 0.00026 0.00027 0.02103 D35 -3.13090 -0.00033 0.00000 -0.00023 -0.00022 -3.13112 D36 0.51843 0.00028 0.00000 -0.03140 -0.03144 0.48699 D37 -2.76033 0.00023 0.00000 -0.02163 -0.02164 -2.78197 D38 -3.03750 -0.00010 0.00000 -0.00328 -0.00328 -3.04078 D39 -0.03307 -0.00014 0.00000 0.00649 0.00651 -0.02656 D40 -1.81266 0.00022 0.00000 -0.03542 -0.03542 -1.84808 Item Value Threshold Converged? Maximum Force 0.008023 0.000450 NO RMS Force 0.001509 0.000300 NO Maximum Displacement 0.068031 0.001800 NO RMS Displacement 0.019296 0.001200 NO Predicted change in Energy= 1.815408D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.527245 -2.035507 -0.550860 2 6 0 0.988898 -1.329947 0.556644 3 6 0 1.415164 0.086625 0.400030 4 6 0 0.728218 0.838061 -0.683811 5 6 0 -0.264752 0.062521 -1.459133 6 6 0 -0.125986 -1.312397 -1.571262 7 1 0 2.722168 1.623653 1.100713 8 1 0 0.532084 -3.119851 -0.564239 9 1 0 1.311818 -1.850806 1.460265 10 6 0 2.366048 0.606210 1.188317 11 6 0 0.989111 2.122290 -0.970156 12 1 0 -0.847810 0.621257 -2.191909 13 1 0 -0.618352 -1.854547 -2.379108 14 1 0 0.488330 2.668121 -1.756153 15 16 0 -1.632404 0.017290 0.428208 16 8 0 -1.988269 1.388075 0.595747 17 8 0 -0.753984 -0.850954 1.225868 18 1 0 1.711980 2.720097 -0.435663 19 1 0 2.854270 0.053080 1.977875 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391942 0.000000 3 C 2.489184 1.487584 0.000000 4 C 2.883654 2.511363 1.487031 0.000000 5 C 2.419492 2.752084 2.505830 1.479384 0.000000 6 C 1.410965 2.402345 2.866775 2.478246 1.386444 7 H 4.575460 3.467563 2.135807 2.788820 4.232214 8 H 1.084437 2.160744 3.462821 3.964572 3.400482 9 H 2.166632 1.091834 2.210976 3.488217 3.830050 10 C 3.658498 2.458507 1.339980 2.498221 3.771698 11 C 4.204332 3.774793 2.490555 1.341381 2.460471 12 H 3.412069 3.838651 3.482102 2.192083 1.090460 13 H 2.165094 3.387787 3.953093 3.455057 2.155582 14 H 4.855756 4.645875 3.488878 2.134616 2.728462 15 S 3.136341 2.950046 3.048486 2.735468 2.331218 16 O 4.400390 4.031464 3.649031 3.052717 2.991678 17 O 2.490277 1.927417 2.503250 2.948994 2.878023 18 H 4.902310 4.232066 2.778788 2.138090 3.466651 19 H 4.021410 2.722549 2.135824 3.495835 4.641273 6 7 8 9 10 6 C 0.000000 7 H 4.885880 0.000000 8 H 2.171185 5.483554 0.000000 9 H 3.398136 3.766992 2.513380 0.000000 10 C 4.184085 1.081520 4.507595 2.687431 0.000000 11 C 3.660852 2.746021 5.277658 4.668680 2.975477 12 H 2.155284 4.958922 4.306890 4.910546 4.664230 13 H 1.090397 5.946941 2.493641 4.297250 5.261986 14 H 4.031885 3.773942 5.909585 5.607511 4.055516 15 S 2.834650 4.689879 3.938478 3.636395 4.112446 16 O 3.931485 4.743280 5.293311 4.704074 4.463466 17 O 2.903661 4.268838 3.163281 2.306986 3.443739 18 H 4.574791 2.140823 5.959336 4.964658 2.744747 19 H 4.831442 1.803764 4.682134 2.504367 1.080609 11 12 13 14 15 11 C 0.000000 12 H 2.668343 0.000000 13 H 4.514898 2.493451 0.000000 14 H 1.080048 2.482903 4.697589 0.000000 15 S 3.641262 2.800960 3.523223 4.036812 0.000000 16 O 3.443241 3.108003 4.608799 3.647395 1.426100 17 O 4.086695 3.722553 3.744522 4.776995 1.470282 18 H 1.079628 3.747273 5.489517 1.801032 4.385926 19 H 4.056025 5.604937 5.889095 5.136057 4.746893 16 17 18 19 16 O 0.000000 17 O 2.633203 0.000000 18 H 4.065702 4.646942 0.000000 19 H 5.209863 3.795035 3.773987 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.396244 -2.052854 0.583916 2 6 0 -0.908496 -1.393734 -0.529934 3 6 0 -1.422337 -0.004748 -0.389958 4 6 0 -0.777370 0.803942 0.678359 5 6 0 0.267450 0.103719 1.457214 6 6 0 0.216465 -1.275464 1.589438 7 1 0 -2.828158 1.436646 -1.102504 8 1 0 -0.332538 -3.135043 0.612400 9 1 0 -1.203589 -1.946802 -1.423879 10 6 0 -2.409081 0.442523 -1.178522 11 6 0 -1.116999 2.073143 0.948699 12 1 0 0.818687 0.708534 2.177934 13 1 0 0.747160 -1.773873 2.401174 14 1 0 -0.646722 2.660658 1.723406 15 16 0 1.623290 0.117748 -0.439118 16 8 0 1.890848 1.505698 -0.628252 17 8 0 0.796415 -0.815474 -1.218286 18 1 0 -1.879523 2.616481 0.411168 19 1 0 -2.866385 -0.151535 -1.956778 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2964407 1.0986391 0.9346229 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 349.4347044702 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: "\\icnas2.cc.ic.ac.uk\ksg115\Desktop\Y3 Comp Lab\Exercise 3\extra exo\extra product 2 frozen pm6 TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999967 0.000826 -0.001361 0.007936 Ang= 0.93 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.952869294457E-02 A.U. after 16 cycles NFock= 15 Conv=0.34D-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 0.000345051 0.000268742 0.000806742 2 6 0.001020078 -0.000511887 -0.000788516 3 6 -0.000378770 -0.000174587 -0.000081444 4 6 -0.000132868 -0.000084248 0.000107458 5 6 0.000501058 -0.000566409 -0.000483657 6 6 -0.000113346 0.000615486 -0.000305125 7 1 0.000008782 0.000000601 -0.000005836 8 1 -0.000119763 -0.000005487 0.000086988 9 1 -0.000242813 0.000091152 -0.000021016 10 6 0.000000605 0.000014345 0.000075950 11 6 -0.000033519 0.000039076 0.000015255 12 1 -0.000030466 0.000006730 0.000045978 13 1 -0.000087888 -0.000036954 0.000043777 14 1 -0.000006243 0.000005035 0.000003041 15 16 0.000209628 0.000018712 0.000668251 16 8 -0.000131739 -0.000054184 0.000110256 17 8 -0.000815112 0.000374431 -0.000277859 18 1 0.000007121 -0.000001187 -0.000008149 19 1 0.000000204 0.000000633 0.000007906 ------------------------------------------------------------------- Cartesian Forces: Max 0.001020078 RMS 0.000318769 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001708130 RMS 0.000282303 Search for a saddle point. Step number 3 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 ITU= 0 0 0 Eigenvalues --- -0.06385 0.00181 0.00940 0.01077 0.01316 Eigenvalues --- 0.01690 0.01823 0.01931 0.01989 0.02124 Eigenvalues --- 0.02397 0.02882 0.03639 0.04180 0.04441 Eigenvalues --- 0.04572 0.06648 0.07841 0.08102 0.08538 Eigenvalues --- 0.08596 0.10177 0.10447 0.10682 0.10802 Eigenvalues --- 0.10914 0.13724 0.14556 0.14874 0.15684 Eigenvalues --- 0.17939 0.19202 0.26021 0.26389 0.26847 Eigenvalues --- 0.26902 0.27277 0.27932 0.27995 0.28059 Eigenvalues --- 0.30948 0.36912 0.37412 0.39257 0.45799 Eigenvalues --- 0.50321 0.57522 0.60974 0.72723 0.75615 Eigenvalues --- 0.77262 Eigenvectors required to have negative eigenvalues: R6 D28 D36 D1 R19 1 -0.75495 -0.20848 0.19923 -0.18889 0.17886 D37 D30 D11 D4 R2 1 0.17654 -0.17113 0.16432 -0.15705 -0.14170 RFO step: Lambda0=3.273025785D-05 Lambda=-2.01007657D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00482267 RMS(Int)= 0.00002034 Iteration 2 RMS(Cart)= 0.00003448 RMS(Int)= 0.00000121 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000121 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63039 -0.00060 0.00000 0.00179 0.00179 2.63218 R2 2.66634 0.00031 0.00000 -0.00184 -0.00184 2.66450 R3 2.04929 0.00000 0.00000 -0.00002 -0.00002 2.04927 R4 2.81113 -0.00025 0.00000 0.00026 0.00026 2.81138 R5 2.06327 -0.00013 0.00000 -0.00018 -0.00018 2.06309 R6 3.64229 0.00092 0.00000 -0.01884 -0.01884 3.62345 R7 2.81008 0.00005 0.00000 -0.00007 -0.00007 2.81002 R8 2.53220 0.00006 0.00000 -0.00001 -0.00001 2.53218 R9 2.79563 -0.00003 0.00000 0.00009 0.00009 2.79572 R10 2.53484 0.00003 0.00000 -0.00001 -0.00001 2.53483 R11 2.62000 -0.00058 0.00000 0.00150 0.00150 2.62150 R12 2.06067 -0.00001 0.00000 -0.00005 -0.00005 2.06062 R13 2.06055 0.00003 0.00000 0.00004 0.00004 2.06059 R14 2.04378 0.00000 0.00000 0.00008 0.00008 2.04386 R15 2.04205 0.00001 0.00000 0.00003 0.00003 2.04209 R16 2.04100 0.00000 0.00000 -0.00003 -0.00003 2.04097 R17 2.04020 0.00000 0.00000 -0.00005 -0.00005 2.04015 R18 2.69494 -0.00001 0.00000 0.00038 0.00038 2.69532 R19 2.77843 -0.00049 0.00000 0.00227 0.00227 2.78070 A1 2.05916 0.00026 0.00000 -0.00050 -0.00050 2.05866 A2 2.11202 -0.00016 0.00000 -0.00081 -0.00081 2.11120 A3 2.10087 -0.00009 0.00000 0.00096 0.00096 2.10183 A4 2.08744 -0.00009 0.00000 -0.00094 -0.00094 2.08649 A5 2.11155 -0.00009 0.00000 -0.00027 -0.00027 2.11127 A6 1.67330 0.00048 0.00000 -0.00020 -0.00020 1.67310 A7 2.04503 0.00020 0.00000 0.00068 0.00068 2.04572 A8 1.62985 -0.00007 0.00000 0.00292 0.00292 1.63277 A9 1.66959 -0.00048 0.00000 -0.00087 -0.00088 1.66872 A10 2.01038 0.00001 0.00000 -0.00040 -0.00040 2.00998 A11 2.10674 -0.00003 0.00000 0.00004 0.00004 2.10678 A12 2.16597 0.00002 0.00000 0.00038 0.00038 2.16635 A13 2.01213 0.00003 0.00000 -0.00069 -0.00069 2.01144 A14 2.15261 0.00000 0.00000 0.00014 0.00014 2.15275 A15 2.11831 -0.00004 0.00000 0.00057 0.00057 2.11888 A16 2.08872 0.00002 0.00000 -0.00090 -0.00090 2.08782 A17 2.02913 0.00001 0.00000 -0.00014 -0.00014 2.02899 A18 2.10284 0.00004 0.00000 -0.00071 -0.00071 2.10212 A19 2.08988 -0.00012 0.00000 -0.00057 -0.00057 2.08931 A20 2.08292 0.00004 0.00000 0.00067 0.00067 2.08359 A21 2.10342 0.00007 0.00000 -0.00031 -0.00031 2.10311 A22 2.15411 0.00000 0.00000 -0.00011 -0.00011 2.15400 A23 2.15551 0.00000 0.00000 0.00010 0.00010 2.15561 A24 1.97356 0.00000 0.00000 0.00002 0.00002 1.97357 A25 2.15198 0.00000 0.00000 -0.00004 -0.00004 2.15194 A26 2.15876 0.00000 0.00000 0.00007 0.00007 2.15882 A27 1.97240 0.00000 0.00000 -0.00003 -0.00003 1.97238 A28 2.28230 -0.00003 0.00000 -0.00116 -0.00116 2.28114 A29 2.09282 0.00171 0.00000 0.00290 0.00290 2.09572 D1 -0.52803 0.00012 0.00000 -0.00400 -0.00400 -0.53202 D2 2.91895 0.00003 0.00000 -0.00211 -0.00211 2.91684 D3 1.16978 0.00031 0.00000 -0.00089 -0.00089 1.16889 D4 2.77285 0.00007 0.00000 -0.00161 -0.00162 2.77123 D5 -0.06337 -0.00003 0.00000 0.00027 0.00027 -0.06309 D6 -1.81253 0.00026 0.00000 0.00150 0.00150 -1.81104 D7 0.02245 -0.00004 0.00000 -0.00003 -0.00003 0.02242 D8 -2.99328 -0.00001 0.00000 0.00187 0.00187 -2.99140 D9 3.00582 0.00001 0.00000 -0.00256 -0.00257 3.00325 D10 -0.00991 0.00004 0.00000 -0.00066 -0.00066 -0.01057 D11 0.50867 -0.00008 0.00000 0.00306 0.00306 0.51173 D12 -2.61884 -0.00002 0.00000 0.00130 0.00130 -2.61754 D13 -2.92688 -0.00004 0.00000 0.00109 0.00109 -2.92579 D14 0.22880 0.00003 0.00000 -0.00067 -0.00067 0.22814 D15 -1.21419 -0.00059 0.00000 0.00173 0.00173 -1.21246 D16 1.94149 -0.00052 0.00000 -0.00003 -0.00003 1.94146 D17 -1.11248 -0.00034 0.00000 -0.01063 -0.01063 -1.12311 D18 0.98598 -0.00038 0.00000 -0.01116 -0.01116 0.97482 D19 3.04104 -0.00025 0.00000 -0.01016 -0.01016 3.03089 D20 -0.01377 -0.00014 0.00000 0.00153 0.00153 -0.01224 D21 -3.13770 -0.00004 0.00000 0.00023 0.00024 -3.13746 D22 3.11320 -0.00021 0.00000 0.00335 0.00335 3.11655 D23 -0.01073 -0.00011 0.00000 0.00206 0.00206 -0.00867 D24 3.12101 -0.00004 0.00000 0.00112 0.00112 3.12213 D25 -0.02300 -0.00004 0.00000 0.00140 0.00140 -0.02160 D26 -0.00519 0.00003 0.00000 -0.00080 -0.00080 -0.00599 D27 3.13399 0.00003 0.00000 -0.00052 -0.00052 3.13347 D28 -0.47148 0.00020 0.00000 -0.00558 -0.00558 -0.47706 D29 3.04046 0.00003 0.00000 -0.00048 -0.00048 3.03999 D30 2.65283 0.00011 0.00000 -0.00432 -0.00432 2.64851 D31 -0.11841 -0.00007 0.00000 0.00079 0.00079 -0.11762 D32 -3.13927 -0.00004 0.00000 0.00035 0.00035 -3.13892 D33 -0.00823 -0.00004 0.00000 0.00059 0.00059 -0.00764 D34 0.02103 0.00006 0.00000 -0.00101 -0.00101 0.02002 D35 -3.13112 0.00006 0.00000 -0.00077 -0.00077 -3.13188 D36 0.48699 -0.00013 0.00000 0.00497 0.00497 0.49196 D37 -2.78197 -0.00016 0.00000 0.00312 0.00312 -2.77885 D38 -3.04078 0.00004 0.00000 -0.00023 -0.00023 -3.04101 D39 -0.02656 0.00001 0.00000 -0.00208 -0.00208 -0.02864 D40 -1.84808 -0.00037 0.00000 0.00277 0.00277 -1.84531 Item Value Threshold Converged? Maximum Force 0.001708 0.000450 NO RMS Force 0.000282 0.000300 YES Maximum Displacement 0.026150 0.001800 NO RMS Displacement 0.004827 0.001200 NO Predicted change in Energy= 6.323210D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.528051 -2.035702 -0.552468 2 6 0 0.986157 -1.329250 0.557130 3 6 0 1.413521 0.087068 0.399924 4 6 0 0.727464 0.837823 -0.684904 5 6 0 -0.266732 0.061735 -1.458190 6 6 0 -0.124715 -1.313478 -1.572452 7 1 0 2.718859 1.624641 1.102414 8 1 0 0.534080 -3.120039 -0.564951 9 1 0 1.306897 -1.850039 1.461452 10 6 0 2.362836 0.607100 1.189794 11 6 0 0.989100 2.121602 -0.972554 12 1 0 -0.849742 0.619786 -2.191484 13 1 0 -0.616101 -1.855286 -2.381152 14 1 0 0.488635 2.666877 -1.759116 15 16 0 -1.626980 0.021561 0.427978 16 8 0 -1.979629 1.391595 0.609585 17 8 0 -0.750288 -0.856568 1.218902 18 1 0 1.712425 2.719517 -0.438852 19 1 0 2.849938 0.054329 1.980317 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392890 0.000000 3 C 2.489430 1.487720 0.000000 4 C 2.883478 2.511130 1.486996 0.000000 5 C 2.418936 2.750651 2.505290 1.479429 0.000000 6 C 1.409992 2.401958 2.866699 2.478315 1.387240 7 H 4.575630 3.467717 2.135774 2.789130 4.232390 8 H 1.084426 2.161103 3.462649 3.964399 3.400420 9 H 2.167244 1.091740 2.211470 3.488150 3.828250 10 C 3.658731 2.458649 1.339972 2.498433 3.771454 11 C 4.203833 3.774694 2.490613 1.341374 2.460896 12 H 3.411202 3.837205 3.481601 2.192009 1.090432 13 H 2.164651 3.387837 3.953035 3.454744 2.156127 14 H 4.855079 4.645594 3.488879 2.134575 2.729084 15 S 3.136521 2.944461 3.041335 2.729138 2.325837 16 O 4.402861 4.025125 3.641320 3.051347 2.996371 17 O 2.482390 1.917449 2.498648 2.946047 2.871224 18 H 4.901811 4.232252 2.778970 2.138098 3.466975 19 H 4.021739 2.722762 2.135886 3.496021 4.640799 6 7 8 9 10 6 C 0.000000 7 H 4.886038 0.000000 8 H 2.170883 5.483189 0.000000 9 H 3.397350 3.767752 2.513256 0.000000 10 C 4.184081 1.081563 4.507221 2.688185 0.000000 11 C 3.660633 2.746731 5.277119 4.668973 2.976006 12 H 2.155545 4.959276 4.306607 4.908673 4.664103 13 H 1.090418 5.947023 2.494213 4.296924 5.262039 14 H 4.031658 3.774720 5.909018 5.607508 4.056030 15 S 2.835639 4.680924 3.940272 3.630232 4.103882 16 O 3.939468 4.730009 5.296519 4.694158 4.450739 17 O 2.896855 4.266726 3.155160 2.297352 3.440161 18 H 4.574405 2.141766 5.958591 4.965526 2.745510 19 H 4.831317 1.803823 4.681687 2.505357 1.080625 11 12 13 14 15 11 C 0.000000 12 H 2.668817 0.000000 13 H 4.514028 2.493300 0.000000 14 H 1.080033 2.483702 4.696522 0.000000 15 S 3.635317 2.797061 3.526420 4.031985 0.000000 16 O 3.442299 3.117422 4.620168 3.650947 1.426301 17 O 4.086250 3.717559 3.738427 4.776839 1.471482 18 H 1.079602 3.747705 5.488477 1.800981 4.379724 19 H 4.056573 5.604578 5.889182 5.136586 4.738525 16 17 18 19 16 O 0.000000 17 O 2.633777 0.000000 18 H 4.061264 4.647740 0.000000 19 H 5.195374 3.790925 3.774856 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.395855 -2.056428 0.575226 2 6 0 -0.903488 -1.390801 -0.538054 3 6 0 -1.418814 -0.002931 -0.391194 4 6 0 -0.776044 0.799850 0.682839 5 6 0 0.269265 0.095476 1.457369 6 6 0 0.215161 -1.284832 1.584868 7 1 0 -2.822464 1.442358 -1.100021 8 1 0 -0.333181 -3.138811 0.597540 9 1 0 -1.195299 -1.939292 -1.435773 10 6 0 -2.403211 0.448593 -1.180252 11 6 0 -1.116913 2.067156 0.960379 12 1 0 0.819573 0.696134 2.182223 13 1 0 0.744030 -1.786871 2.395588 14 1 0 -0.647899 2.650343 1.739089 15 16 0 1.619551 0.123710 -0.436158 16 8 0 1.883841 1.511539 -0.632163 17 8 0 0.796113 -0.815483 -1.214056 18 1 0 -1.879382 2.613098 0.425470 19 1 0 -2.858436 -0.141268 -1.962931 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2950214 1.1018321 0.9366655 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 349.5541932096 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: "\\icnas2.cc.ic.ac.uk\ksg115\Desktop\Y3 Comp Lab\Exercise 3\extra exo\extra product 2 frozen pm6 TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.002105 0.000129 -0.000356 Ang= -0.25 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.953581022281E-02 A.U. after 15 cycles NFock= 14 Conv=0.34D-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 0.000003410 0.000008748 -0.000066907 2 6 -0.000006408 -0.000005218 0.000060326 3 6 -0.000013829 -0.000017493 -0.000023965 4 6 0.000028383 0.000008213 -0.000004413 5 6 -0.000003589 0.000106401 0.000047314 6 6 -0.000000362 -0.000064172 0.000008052 7 1 -0.000000018 0.000001460 0.000000349 8 1 -0.000010904 -0.000004420 0.000005240 9 1 -0.000008075 0.000004939 -0.000004901 10 6 -0.000002835 0.000003060 0.000003090 11 6 -0.000004663 0.000004974 0.000005813 12 1 -0.000002371 -0.000002336 -0.000001347 13 1 -0.000007010 -0.000002989 0.000004605 14 1 0.000001585 -0.000000109 -0.000000186 15 16 -0.000133993 -0.000040227 -0.000027901 16 8 0.000055616 -0.000005820 -0.000050903 17 8 0.000105727 0.000004600 0.000044704 18 1 -0.000001272 0.000000832 0.000000383 19 1 0.000000609 -0.000000444 0.000000649 ------------------------------------------------------------------- Cartesian Forces: Max 0.000133993 RMS 0.000034475 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000143783 RMS 0.000035993 Search for a saddle point. Step number 4 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.06645 0.00172 0.00993 0.01084 0.01349 Eigenvalues --- 0.01687 0.01813 0.01928 0.01988 0.02135 Eigenvalues --- 0.02394 0.02887 0.03940 0.04280 0.04453 Eigenvalues --- 0.04571 0.06669 0.07847 0.08129 0.08538 Eigenvalues --- 0.08595 0.10192 0.10446 0.10683 0.10803 Eigenvalues --- 0.10913 0.13728 0.14582 0.14876 0.15696 Eigenvalues --- 0.17939 0.19483 0.26024 0.26390 0.26847 Eigenvalues --- 0.26902 0.27279 0.27933 0.28001 0.28063 Eigenvalues --- 0.31385 0.36944 0.37415 0.39279 0.45812 Eigenvalues --- 0.50320 0.57527 0.61111 0.72708 0.75615 Eigenvalues --- 0.77261 Eigenvectors required to have negative eigenvalues: R6 D28 D36 D1 R19 1 -0.75964 -0.20597 0.19563 -0.18930 0.17843 D30 D37 D11 D4 R2 1 -0.16737 0.16691 0.16428 -0.14636 -0.13940 RFO step: Lambda0=1.126275255D-07 Lambda=-1.10025129D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00116164 RMS(Int)= 0.00000145 Iteration 2 RMS(Cart)= 0.00000186 RMS(Int)= 0.00000002 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63218 0.00003 0.00000 -0.00012 -0.00012 2.63207 R2 2.66450 0.00001 0.00000 0.00013 0.00013 2.66463 R3 2.04927 0.00000 0.00000 0.00002 0.00002 2.04929 R4 2.81138 0.00001 0.00000 -0.00005 -0.00005 2.81133 R5 2.06309 -0.00001 0.00000 -0.00005 -0.00005 2.06303 R6 3.62345 -0.00005 0.00000 0.00089 0.00089 3.62434 R7 2.81002 -0.00003 0.00000 -0.00005 -0.00005 2.80997 R8 2.53218 0.00000 0.00000 0.00002 0.00002 2.53220 R9 2.79572 -0.00003 0.00000 -0.00005 -0.00005 2.79566 R10 2.53483 0.00000 0.00000 0.00000 0.00000 2.53483 R11 2.62150 0.00009 0.00000 -0.00005 -0.00005 2.62145 R12 2.06062 0.00000 0.00000 0.00001 0.00001 2.06063 R13 2.06059 0.00000 0.00000 0.00001 0.00001 2.06060 R14 2.04386 0.00000 0.00000 0.00000 0.00000 2.04385 R15 2.04209 0.00000 0.00000 -0.00001 -0.00001 2.04208 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 2.69532 -0.00003 0.00000 0.00001 0.00001 2.69532 R19 2.78070 0.00006 0.00000 -0.00004 -0.00004 2.78066 A1 2.05866 -0.00004 0.00000 0.00002 0.00002 2.05868 A2 2.11120 0.00002 0.00000 -0.00001 -0.00001 2.11119 A3 2.10183 0.00002 0.00000 -0.00009 -0.00009 2.10174 A4 2.08649 0.00000 0.00000 -0.00005 -0.00005 2.08644 A5 2.11127 0.00004 0.00000 0.00017 0.00017 2.11144 A6 1.67310 -0.00007 0.00000 0.00025 0.00025 1.67335 A7 2.04572 -0.00004 0.00000 0.00004 0.00004 2.04576 A8 1.63277 0.00003 0.00000 -0.00031 -0.00031 1.63246 A9 1.66872 0.00002 0.00000 -0.00048 -0.00048 1.66824 A10 2.00998 0.00005 0.00000 0.00011 0.00011 2.01010 A11 2.10678 -0.00002 0.00000 -0.00006 -0.00006 2.10672 A12 2.16635 -0.00003 0.00000 -0.00005 -0.00005 2.16629 A13 2.01144 -0.00003 0.00000 -0.00003 -0.00003 2.01141 A14 2.15275 0.00001 0.00000 0.00003 0.00003 2.15278 A15 2.11888 0.00002 0.00000 0.00000 0.00000 2.11888 A16 2.08782 0.00000 0.00000 0.00014 0.00014 2.08796 A17 2.02899 0.00000 0.00000 0.00001 0.00001 2.02901 A18 2.10212 -0.00001 0.00000 0.00005 0.00005 2.10217 A19 2.08931 0.00001 0.00000 0.00001 0.00001 2.08932 A20 2.08359 -0.00001 0.00000 -0.00008 -0.00008 2.08351 A21 2.10311 0.00000 0.00000 0.00004 0.00004 2.10315 A22 2.15400 0.00000 0.00000 0.00000 0.00000 2.15400 A23 2.15561 0.00000 0.00000 0.00000 0.00000 2.15562 A24 1.97357 0.00000 0.00000 0.00000 0.00000 1.97357 A25 2.15194 0.00000 0.00000 -0.00001 -0.00001 2.15193 A26 2.15882 0.00000 0.00000 0.00000 0.00000 2.15883 A27 1.97238 0.00000 0.00000 0.00001 0.00001 1.97239 A28 2.28114 0.00003 0.00000 -0.00001 -0.00001 2.28113 A29 2.09572 -0.00012 0.00000 0.00030 0.00030 2.09602 D1 -0.53202 0.00000 0.00000 0.00007 0.00007 -0.53195 D2 2.91684 -0.00001 0.00000 -0.00053 -0.00053 2.91631 D3 1.16889 0.00000 0.00000 -0.00015 -0.00015 1.16874 D4 2.77123 0.00001 0.00000 0.00062 0.00062 2.77185 D5 -0.06309 0.00001 0.00000 0.00002 0.00002 -0.06307 D6 -1.81104 0.00001 0.00000 0.00040 0.00040 -1.81064 D7 0.02242 0.00002 0.00000 0.00006 0.00006 0.02248 D8 -2.99140 0.00002 0.00000 0.00030 0.00030 -2.99110 D9 3.00325 0.00000 0.00000 -0.00048 -0.00048 3.00277 D10 -0.01057 0.00000 0.00000 -0.00024 -0.00024 -0.01080 D11 0.51173 0.00000 0.00000 0.00022 0.00022 0.51195 D12 -2.61754 -0.00001 0.00000 0.00007 0.00007 -2.61747 D13 -2.92579 0.00002 0.00000 0.00082 0.00082 -2.92497 D14 0.22814 0.00001 0.00000 0.00067 0.00067 0.22881 D15 -1.21246 0.00006 0.00000 0.00012 0.00012 -1.21234 D16 1.94146 0.00005 0.00000 -0.00003 -0.00003 1.94143 D17 -1.12311 0.00012 0.00000 0.00274 0.00274 -1.12037 D18 0.97482 0.00011 0.00000 0.00267 0.00267 0.97749 D19 3.03089 0.00008 0.00000 0.00261 0.00261 3.03349 D20 -0.01224 0.00002 0.00000 -0.00055 -0.00055 -0.01279 D21 -3.13746 0.00000 0.00000 -0.00075 -0.00075 -3.13821 D22 3.11655 0.00003 0.00000 -0.00040 -0.00040 3.11615 D23 -0.00867 0.00001 0.00000 -0.00060 -0.00060 -0.00927 D24 3.12213 0.00001 0.00000 0.00004 0.00004 3.12216 D25 -0.02160 0.00001 0.00000 0.00008 0.00008 -0.02153 D26 -0.00599 -0.00001 0.00000 -0.00013 -0.00013 -0.00611 D27 3.13347 -0.00001 0.00000 -0.00009 -0.00009 3.13338 D28 -0.47706 -0.00001 0.00000 0.00065 0.00065 -0.47640 D29 3.03999 -0.00001 0.00000 0.00009 0.00009 3.04008 D30 2.64851 0.00001 0.00000 0.00085 0.00085 2.64936 D31 -0.11762 0.00001 0.00000 0.00029 0.00029 -0.11734 D32 -3.13892 0.00001 0.00000 0.00012 0.00012 -3.13880 D33 -0.00764 0.00001 0.00000 0.00008 0.00008 -0.00755 D34 0.02002 -0.00001 0.00000 -0.00008 -0.00008 0.01994 D35 -3.13188 -0.00001 0.00000 -0.00012 -0.00012 -3.13201 D36 0.49196 0.00000 0.00000 -0.00040 -0.00040 0.49157 D37 -2.77885 0.00000 0.00000 -0.00065 -0.00065 -2.77951 D38 -3.04101 0.00000 0.00000 0.00018 0.00018 -3.04082 D39 -0.02864 0.00000 0.00000 -0.00007 -0.00007 -0.02871 D40 -1.84531 0.00014 0.00000 0.00164 0.00164 -1.84367 Item Value Threshold Converged? Maximum Force 0.000144 0.000450 YES RMS Force 0.000036 0.000300 YES Maximum Displacement 0.007872 0.001800 NO RMS Displacement 0.001162 0.001200 YES Predicted change in Energy=-4.938117D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.528017 -2.035624 -0.552237 2 6 0 0.986470 -1.329256 0.557195 3 6 0 1.413986 0.086965 0.399793 4 6 0 0.727653 0.837953 -0.684663 5 6 0 -0.266502 0.061935 -1.458021 6 6 0 -0.124838 -1.313293 -1.572186 7 1 0 2.719806 1.624311 1.101909 8 1 0 0.533352 -3.119979 -0.564468 9 1 0 1.306852 -1.849879 1.461706 10 6 0 2.363645 0.606828 1.189380 11 6 0 0.988843 2.121935 -0.971816 12 1 0 -0.849681 0.620080 -2.191122 13 1 0 -0.616711 -1.855134 -2.380575 14 1 0 0.488062 2.667380 -1.758062 15 16 0 -1.628166 0.020045 0.427708 16 8 0 -1.980041 1.390791 0.605419 17 8 0 -0.749959 -0.855598 1.219670 18 1 0 1.712055 2.719857 -0.437969 19 1 0 2.850934 0.053953 1.979711 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392829 0.000000 3 C 2.489315 1.487692 0.000000 4 C 2.883546 2.511174 1.486970 0.000000 5 C 2.418979 2.750718 2.505223 1.479402 0.000000 6 C 1.410063 2.401983 2.866601 2.478366 1.387211 7 H 4.575507 3.467668 2.135782 2.789063 4.232292 8 H 1.084437 2.161049 3.462630 3.964521 3.400409 9 H 2.167268 1.091711 2.211448 3.488095 3.828221 10 C 3.658594 2.458595 1.339984 2.498386 3.771382 11 C 4.204011 3.774732 2.490614 1.341375 2.460872 12 H 3.411269 3.837265 3.481557 2.192001 1.090440 13 H 2.164671 3.387806 3.952964 3.454873 2.156132 14 H 4.855292 4.645635 3.488870 2.134571 2.729055 15 S 3.136111 2.945115 3.043016 2.730609 2.326340 16 O 4.401232 4.025068 3.641657 3.049844 2.993302 17 O 2.483009 1.917918 2.498655 2.945833 2.871519 18 H 4.902000 4.232274 2.778994 2.138099 3.466950 19 H 4.021572 2.722691 2.135896 3.495979 4.640741 6 7 8 9 10 6 C 0.000000 7 H 4.885929 0.000000 8 H 2.170903 5.483218 0.000000 9 H 3.397375 3.767743 2.513332 0.000000 10 C 4.183977 1.081561 4.507221 2.688192 0.000000 11 C 3.660809 2.746670 5.277411 4.668882 2.975971 12 H 2.155553 4.959211 4.306602 4.908613 4.664058 13 H 1.090423 5.946980 2.494137 4.296887 5.261973 14 H 4.031868 3.774666 5.909335 5.607401 4.055996 15 S 2.835024 4.683277 3.939076 3.630440 4.105974 16 O 3.936473 4.731765 5.294604 4.694553 4.452327 17 O 2.897364 4.266507 3.155544 2.297313 3.440078 18 H 4.574596 2.141730 5.958945 4.965424 2.745493 19 H 4.831207 1.803817 4.681654 2.505413 1.080622 11 12 13 14 15 11 C 0.000000 12 H 2.668792 0.000000 13 H 4.514364 2.493361 0.000000 14 H 1.080035 2.483655 4.696933 0.000000 15 S 3.636668 2.797204 3.525023 4.032915 0.000000 16 O 3.440424 3.113254 4.616369 3.647911 1.426304 17 O 4.085553 3.717670 3.738795 4.776082 1.471462 18 H 1.079601 3.747680 5.488844 1.800988 4.381262 19 H 4.056531 5.604543 5.889081 5.136547 4.740486 16 17 18 19 16 O 0.000000 17 O 2.633755 0.000000 18 H 4.060375 4.646843 0.000000 19 H 5.197512 3.790960 3.774820 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.393401 -2.055702 0.578080 2 6 0 -0.903053 -1.392292 -0.535525 3 6 0 -1.419759 -0.004825 -0.390001 4 6 0 -0.776538 0.800391 0.681902 5 6 0 0.270131 0.098238 1.456561 6 6 0 0.217861 -1.281931 1.586006 7 1 0 -2.825950 1.437798 -1.099249 8 1 0 -0.328945 -3.137965 0.601647 9 1 0 -1.194800 -1.942182 -1.432373 10 6 0 -2.405657 0.444398 -1.178520 11 6 0 -1.117975 2.067986 0.957419 12 1 0 0.820672 0.700589 2.179843 13 1 0 0.748455 -1.782278 2.396652 14 1 0 -0.648520 2.652949 1.734532 15 16 0 1.620177 0.123445 -0.437798 16 8 0 1.882121 1.511953 -0.632161 17 8 0 0.795275 -0.815312 -1.214632 18 1 0 -1.881361 2.612414 0.422275 19 1 0 -2.861195 -0.147157 -1.959732 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2955082 1.1016283 0.9364350 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 349.5564690247 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: "\\icnas2.cc.ic.ac.uk\ksg115\Desktop\Y3 Comp Lab\Exercise 3\extra exo\extra product 2 frozen pm6 TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000648 -0.000344 -0.000414 Ang= 0.10 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.953545317947E-02 A.U. after 12 cycles NFock= 11 Conv=0.71D-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 -0.000022910 0.000000378 -0.000012320 2 6 0.000027298 0.000007777 -0.000002228 3 6 -0.000004470 0.000003305 0.000008817 4 6 -0.000004636 -0.000005572 0.000004682 5 6 0.000000366 -0.000002605 -0.000015648 6 6 0.000005493 -0.000022144 0.000007341 7 1 -0.000000141 -0.000000037 0.000000222 8 1 0.000001560 -0.000000108 -0.000003566 9 1 0.000004717 -0.000006642 -0.000003525 10 6 0.000000018 0.000000349 -0.000000912 11 6 -0.000002065 0.000000573 0.000001456 12 1 0.000001389 0.000001489 -0.000001212 13 1 0.000001045 -0.000000891 -0.000000739 14 1 -0.000000838 0.000000154 0.000000327 15 16 0.000033961 0.000026047 -0.000041328 16 8 -0.000025988 0.000007989 0.000020713 17 8 -0.000014438 -0.000010398 0.000037573 18 1 0.000000006 0.000000093 0.000000135 19 1 -0.000000368 0.000000244 0.000000212 ------------------------------------------------------------------- Cartesian Forces: Max 0.000041328 RMS 0.000012596 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000060789 RMS 0.000011396 Search for a saddle point. Step number 5 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.06305 -0.00053 0.00829 0.01069 0.01290 Eigenvalues --- 0.01680 0.01809 0.01925 0.01987 0.02132 Eigenvalues --- 0.02458 0.02886 0.04056 0.04414 0.04562 Eigenvalues --- 0.05102 0.06674 0.07848 0.08385 0.08542 Eigenvalues --- 0.08595 0.10203 0.10447 0.10684 0.10804 Eigenvalues --- 0.10914 0.13732 0.14604 0.14877 0.15705 Eigenvalues --- 0.17941 0.19969 0.26026 0.26395 0.26847 Eigenvalues --- 0.26902 0.27278 0.27933 0.28009 0.28066 Eigenvalues --- 0.31588 0.36970 0.37414 0.39300 0.45816 Eigenvalues --- 0.50315 0.57544 0.61213 0.72678 0.75614 Eigenvalues --- 0.77258 Eigenvectors required to have negative eigenvalues: R6 D28 D36 D1 R19 1 -0.76612 -0.20432 0.19361 -0.18779 0.17259 D30 D37 D11 D4 R2 1 -0.16731 0.16312 0.16248 -0.14228 -0.13591 RFO step: Lambda0=4.084961779D-09 Lambda=-5.28568883D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.15331642 RMS(Int)= 0.00878951 Iteration 2 RMS(Cart)= 0.01602103 RMS(Int)= 0.00118982 Iteration 3 RMS(Cart)= 0.00013578 RMS(Int)= 0.00118762 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00118762 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63207 0.00002 0.00000 0.00376 0.00411 2.63617 R2 2.66463 -0.00002 0.00000 -0.00556 -0.00431 2.66033 R3 2.04929 0.00000 0.00000 -0.00024 -0.00024 2.04905 R4 2.81133 -0.00001 0.00000 0.00118 0.00039 2.81172 R5 2.06303 0.00000 0.00000 -0.00015 -0.00015 2.06288 R6 3.62434 0.00002 0.00000 -0.04178 -0.04178 3.58256 R7 2.80997 0.00001 0.00000 0.00183 0.00058 2.81054 R8 2.53220 0.00000 0.00000 -0.00181 -0.00181 2.53039 R9 2.79566 0.00001 0.00000 0.00282 0.00255 2.79821 R10 2.53483 0.00000 0.00000 0.00058 0.00058 2.53541 R11 2.62145 0.00000 0.00000 0.00164 0.00249 2.62394 R12 2.06063 0.00000 0.00000 0.00033 0.00033 2.06097 R13 2.06060 0.00000 0.00000 0.00038 0.00038 2.06098 R14 2.04385 0.00000 0.00000 -0.00062 -0.00062 2.04323 R15 2.04208 0.00000 0.00000 -0.00030 -0.00030 2.04177 R16 2.04097 0.00000 0.00000 0.00062 0.00062 2.04159 R17 2.04015 0.00000 0.00000 0.00022 0.00022 2.04037 R18 2.69532 0.00002 0.00000 -0.00074 -0.00074 2.69459 R19 2.78066 0.00003 0.00000 0.00365 0.00365 2.78431 A1 2.05868 0.00001 0.00000 -0.00092 -0.00235 2.05633 A2 2.11119 0.00000 0.00000 0.00009 0.00078 2.11197 A3 2.10174 -0.00001 0.00000 0.00008 0.00085 2.10259 A4 2.08644 0.00000 0.00000 -0.02298 -0.02593 2.06052 A5 2.11144 -0.00002 0.00000 -0.00157 -0.00029 2.11115 A6 1.67335 0.00002 0.00000 0.04811 0.04850 1.72185 A7 2.04576 0.00001 0.00000 0.01549 0.01667 2.06242 A8 1.63246 -0.00002 0.00000 0.01032 0.01083 1.64329 A9 1.66824 0.00000 0.00000 -0.02901 -0.02919 1.63905 A10 2.01010 -0.00001 0.00000 -0.00647 -0.01226 1.99783 A11 2.10672 0.00001 0.00000 0.00176 0.00437 2.11109 A12 2.16629 0.00001 0.00000 0.00431 0.00692 2.17321 A13 2.01141 0.00001 0.00000 0.00192 -0.00331 2.00810 A14 2.15278 0.00000 0.00000 -0.00368 -0.00116 2.15162 A15 2.11888 -0.00001 0.00000 0.00207 0.00458 2.12346 A16 2.08796 0.00000 0.00000 0.01335 0.01070 2.09865 A17 2.02901 0.00000 0.00000 -0.00337 -0.00209 2.02692 A18 2.10217 0.00000 0.00000 -0.00273 -0.00159 2.10058 A19 2.08932 -0.00001 0.00000 0.00048 -0.00045 2.08887 A20 2.08351 0.00000 0.00000 0.00122 0.00173 2.08524 A21 2.10315 0.00000 0.00000 -0.00218 -0.00172 2.10143 A22 2.15400 0.00000 0.00000 0.00054 0.00054 2.15454 A23 2.15562 0.00000 0.00000 -0.00012 -0.00012 2.15550 A24 1.97357 0.00000 0.00000 -0.00042 -0.00042 1.97315 A25 2.15193 0.00000 0.00000 0.00030 0.00030 2.15223 A26 2.15883 0.00000 0.00000 -0.00002 -0.00003 2.15880 A27 1.97239 0.00000 0.00000 -0.00031 -0.00031 1.97208 A28 2.28113 -0.00001 0.00000 0.00750 0.00750 2.28863 A29 2.09602 -0.00001 0.00000 0.00714 0.00714 2.10316 D1 -0.53195 0.00001 0.00000 -0.04080 -0.03977 -0.57172 D2 2.91631 0.00000 0.00000 -0.00924 -0.00892 2.90739 D3 1.16874 -0.00001 0.00000 -0.00474 -0.00476 1.16398 D4 2.77185 0.00000 0.00000 -0.03559 -0.03486 2.73700 D5 -0.06307 0.00000 0.00000 -0.00402 -0.00401 -0.06708 D6 -1.81064 -0.00001 0.00000 0.00048 0.00015 -1.81049 D7 0.02248 -0.00001 0.00000 -0.03421 -0.03417 -0.01170 D8 -2.99110 -0.00001 0.00000 -0.02987 -0.03020 -3.02130 D9 3.00277 0.00000 0.00000 -0.03939 -0.03906 2.96371 D10 -0.01080 0.00000 0.00000 -0.03506 -0.03509 -0.04589 D11 0.51195 0.00000 0.00000 0.16644 0.16590 0.67785 D12 -2.61747 0.00000 0.00000 0.20121 0.20078 -2.41668 D13 -2.92497 -0.00001 0.00000 0.13341 0.13326 -2.79171 D14 0.22881 0.00000 0.00000 0.16817 0.16814 0.39694 D15 -1.21234 -0.00001 0.00000 0.10811 0.10814 -1.10420 D16 1.94143 -0.00001 0.00000 0.14287 0.14302 2.08445 D17 -1.12037 -0.00003 0.00000 0.13373 0.13455 -0.98583 D18 0.97749 -0.00003 0.00000 0.11835 0.11740 1.09488 D19 3.03349 -0.00002 0.00000 0.13199 0.13213 -3.11756 D20 -0.01279 -0.00001 0.00000 -0.20727 -0.20692 -0.21972 D21 -3.13821 0.00000 0.00000 -0.22864 -0.22837 2.91660 D22 3.11615 -0.00001 0.00000 -0.24340 -0.24325 2.87289 D23 -0.00927 -0.00001 0.00000 -0.26477 -0.26470 -0.27397 D24 3.12216 0.00000 0.00000 -0.03664 -0.03694 3.08523 D25 -0.02153 0.00000 0.00000 -0.03312 -0.03341 -0.05494 D26 -0.00611 0.00000 0.00000 0.00144 0.00174 -0.00438 D27 3.13338 0.00000 0.00000 0.00497 0.00526 3.13864 D28 -0.47640 0.00001 0.00000 0.14148 0.14159 -0.33482 D29 3.04008 0.00000 0.00000 0.12189 0.12174 -3.12137 D30 2.64936 0.00000 0.00000 0.16234 0.16260 2.81195 D31 -0.11734 0.00000 0.00000 0.14275 0.14275 0.02541 D32 -3.13880 0.00000 0.00000 0.00423 0.00429 -3.13451 D33 -0.00755 0.00000 0.00000 0.00044 0.00049 -0.00706 D34 0.01994 0.00000 0.00000 -0.01841 -0.01846 0.00147 D35 -3.13201 0.00000 0.00000 -0.02220 -0.02226 3.12892 D36 0.49157 0.00000 0.00000 -0.01385 -0.01456 0.47701 D37 -2.77951 -0.00001 0.00000 -0.01798 -0.01831 -2.79782 D38 -3.04082 0.00000 0.00000 0.00663 0.00618 -3.03465 D39 -0.02871 0.00000 0.00000 0.00250 0.00243 -0.02628 D40 -1.84367 -0.00006 0.00000 -0.20638 -0.20638 -2.05005 Item Value Threshold Converged? Maximum Force 0.000061 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.460475 0.001800 NO RMS Displacement 0.162862 0.001200 NO Predicted change in Energy=-1.540080D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.510942 -2.036242 -0.484099 2 6 0 0.925629 -1.299060 0.625238 3 6 0 1.446663 0.075800 0.396936 4 6 0 0.719095 0.844683 -0.647790 5 6 0 -0.199760 0.044665 -1.489394 6 6 0 -0.057629 -1.334556 -1.564016 7 1 0 2.963479 1.495641 0.888134 8 1 0 0.479494 -3.119699 -0.454769 9 1 0 1.168620 -1.792229 1.568317 10 6 0 2.520924 0.524002 1.058800 11 6 0 0.866360 2.166336 -0.825713 12 1 0 -0.727787 0.587568 -2.274180 13 1 0 -0.493591 -1.890184 -2.395083 14 1 0 0.333395 2.726494 -1.580269 15 16 0 -1.660090 0.051282 0.323300 16 8 0 -2.173130 1.378919 0.409314 17 8 0 -0.772224 -0.704829 1.223792 18 1 0 1.517765 2.782697 -0.224417 19 1 0 3.035621 -0.048017 1.817270 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395002 0.000000 3 C 2.472352 1.487897 0.000000 4 C 2.893070 2.501778 1.487276 0.000000 5 C 2.417827 2.746592 2.503981 1.480750 0.000000 6 C 1.407784 2.400185 2.845581 2.488343 1.388532 7 H 4.513553 3.468761 2.134936 2.796438 4.214742 8 H 1.084310 2.163372 3.445582 3.976304 3.397799 9 H 2.168985 1.091631 2.222380 3.473688 3.820502 10 C 3.602141 2.460996 1.339024 2.502374 3.758349 11 C 4.231393 3.757358 2.490374 1.341682 2.465477 12 H 3.409284 3.834028 3.482097 2.191967 1.090616 13 H 2.163857 3.389092 3.927473 3.464554 2.156443 14 H 4.890478 4.628184 3.489253 2.135297 2.735822 15 S 3.118177 2.932667 3.107723 2.689428 2.327760 16 O 4.434609 4.101281 3.847230 3.125355 3.046230 17 O 2.517155 1.895806 2.493297 2.850936 2.872426 18 H 4.929838 4.211090 2.778206 2.138461 3.470862 19 H 3.952638 2.727291 2.134822 3.498533 4.627128 6 7 8 9 10 6 C 0.000000 7 H 4.811460 0.000000 8 H 2.169255 5.410632 0.000000 9 H 3.394799 3.807132 2.515939 0.000000 10 C 4.120964 1.081232 4.442397 2.730066 0.000000 11 C 3.695280 2.790163 5.313138 4.636052 2.997705 12 H 2.155923 4.944721 4.302512 4.901486 4.654774 13 H 1.090622 5.847619 2.494678 4.298962 5.181207 14 H 4.079864 3.811215 5.955340 5.570463 4.074426 15 S 2.837321 4.876741 3.903631 3.598639 4.271453 16 O 3.966400 5.160199 5.293451 4.750449 4.815274 17 O 2.946027 4.348587 3.196242 2.251225 3.518817 18 H 4.607403 2.232571 5.997446 4.926027 2.784722 19 H 4.759882 1.803158 4.596867 2.567089 1.080461 11 12 13 14 15 11 C 0.000000 12 H 2.670556 0.000000 13 H 4.557164 2.491730 0.000000 14 H 1.080363 2.486488 4.760414 0.000000 15 S 3.489504 2.811351 3.538306 3.841136 0.000000 16 O 3.373992 3.149031 4.623043 3.472330 1.425914 17 O 3.889604 3.729352 3.818239 4.567180 1.473396 18 H 1.079716 3.750016 5.531108 1.801174 4.226037 19 H 4.073624 5.595281 5.795932 5.152011 4.928642 16 17 18 19 16 O 0.000000 17 O 2.639681 0.000000 18 H 3.999364 4.416355 0.000000 19 H 5.581181 3.909387 3.805958 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.704582 -1.974373 0.532102 2 6 0 -1.103751 -1.216171 -0.568727 3 6 0 -1.470103 0.207969 -0.341902 4 6 0 -0.611930 0.914975 0.645858 5 6 0 0.266878 0.038786 1.453702 6 6 0 -0.009171 -1.317475 1.564936 7 1 0 -2.861000 1.767004 -0.780956 8 1 0 -0.784162 -3.055728 0.524009 9 1 0 -1.447139 -1.696669 -1.486804 10 6 0 -2.528772 0.752827 -0.954548 11 6 0 -0.615151 2.247362 0.803478 12 1 0 0.889642 0.537277 2.197420 13 1 0 0.413995 -1.901584 2.382984 14 1 0 0.012581 2.762043 1.516387 15 16 0 1.617639 -0.131494 -0.434396 16 8 0 2.256304 1.135527 -0.575796 17 8 0 0.609519 -0.807234 -1.269839 18 1 0 -1.233464 2.917388 0.225083 19 1 0 -3.139770 0.224428 -1.672094 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3557810 1.0740506 0.9047466 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 349.1681940292 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: "\\icnas2.cc.ic.ac.uk\ksg115\Desktop\Y3 Comp Lab\Exercise 3\extra exo\extra product 2 frozen pm6 TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.996425 -0.001514 -0.011890 0.083631 Ang= -9.69 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.105089316010E-01 A.U. after 18 cycles NFock= 17 Conv=0.24D-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 -0.001792755 -0.000799729 0.001042821 2 6 0.000173866 -0.000127949 0.001165520 3 6 0.000481898 0.000927026 -0.000065435 4 6 0.000153089 0.000103041 -0.001390679 5 6 0.000116731 0.000988005 0.000976123 6 6 -0.000485976 0.001173863 -0.000429513 7 1 -0.000143894 0.000033995 0.000009210 8 1 0.000371497 0.000066446 -0.000071512 9 1 0.001182921 0.000577018 0.000027657 10 6 -0.000783276 0.000439785 0.000169336 11 6 0.000545272 -0.000458734 -0.000019188 12 1 0.000005958 -0.000208504 0.000215148 13 1 0.000074499 0.000096125 0.000007859 14 1 0.000082896 -0.000011611 -0.000024616 15 16 -0.001924625 0.001340999 0.001854947 16 8 0.001896331 -0.001075296 -0.001307636 17 8 -0.000002182 -0.002881558 -0.002073482 18 1 0.000030279 -0.000124144 -0.000047898 19 1 0.000017473 -0.000058777 -0.000038663 ------------------------------------------------------------------- Cartesian Forces: Max 0.002881558 RMS 0.000883988 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003649789 RMS 0.000814532 Search for a saddle point. Step number 6 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.06296 0.00192 0.00973 0.01087 0.01298 Eigenvalues --- 0.01680 0.01809 0.01925 0.01989 0.02129 Eigenvalues --- 0.02460 0.02885 0.04058 0.04414 0.04562 Eigenvalues --- 0.05109 0.06673 0.07835 0.08392 0.08542 Eigenvalues --- 0.08595 0.10205 0.10455 0.10683 0.10805 Eigenvalues --- 0.10920 0.13696 0.14586 0.14854 0.15661 Eigenvalues --- 0.17919 0.20042 0.26015 0.26396 0.26847 Eigenvalues --- 0.26901 0.27263 0.27933 0.28010 0.28068 Eigenvalues --- 0.31579 0.36972 0.37400 0.39239 0.45813 Eigenvalues --- 0.50313 0.57491 0.61255 0.72676 0.75603 Eigenvalues --- 0.77270 Eigenvectors required to have negative eigenvalues: R6 D28 D36 D1 R19 1 -0.76731 -0.19801 0.19493 -0.18708 0.17267 D11 D37 D30 D4 D12 1 0.16920 0.16410 -0.16022 -0.14141 0.14100 RFO step: Lambda0=2.654808792D-05 Lambda=-1.52531152D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09488497 RMS(Int)= 0.00253586 Iteration 2 RMS(Cart)= 0.00389294 RMS(Int)= 0.00043002 Iteration 3 RMS(Cart)= 0.00000938 RMS(Int)= 0.00043000 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00043000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63617 -0.00009 0.00000 -0.00343 -0.00337 2.63281 R2 2.66033 0.00135 0.00000 0.00403 0.00448 2.66480 R3 2.04905 -0.00008 0.00000 -0.00023 -0.00023 2.04882 R4 2.81172 0.00139 0.00000 0.00114 0.00079 2.81250 R5 2.06288 0.00003 0.00000 -0.00010 -0.00010 2.06278 R6 3.58256 -0.00127 0.00000 0.03317 0.03317 3.61573 R7 2.81054 -0.00029 0.00000 -0.00004 -0.00049 2.81006 R8 2.53039 -0.00052 0.00000 0.00100 0.00100 2.53139 R9 2.79821 -0.00108 0.00000 -0.00320 -0.00323 2.79498 R10 2.53541 -0.00050 0.00000 -0.00039 -0.00039 2.53502 R11 2.62394 0.00013 0.00000 -0.00312 -0.00275 2.62120 R12 2.06097 -0.00026 0.00000 -0.00043 -0.00043 2.06054 R13 2.06098 -0.00008 0.00000 -0.00026 -0.00026 2.06072 R14 2.04323 -0.00003 0.00000 0.00045 0.00045 2.04368 R15 2.04177 0.00001 0.00000 0.00019 0.00019 2.04197 R16 2.04159 -0.00003 0.00000 -0.00040 -0.00040 2.04119 R17 2.04037 -0.00008 0.00000 -0.00017 -0.00017 2.04019 R18 2.69459 -0.00176 0.00000 -0.00066 -0.00066 2.69392 R19 2.78431 -0.00018 0.00000 -0.00343 -0.00343 2.78088 A1 2.05633 -0.00080 0.00000 0.00197 0.00134 2.05767 A2 2.11197 0.00024 0.00000 0.00001 0.00030 2.11227 A3 2.10259 0.00059 0.00000 -0.00065 -0.00034 2.10224 A4 2.06052 -0.00016 0.00000 0.01871 0.01755 2.07806 A5 2.11115 0.00103 0.00000 0.00291 0.00349 2.11464 A6 1.72185 -0.00279 0.00000 -0.04777 -0.04758 1.67427 A7 2.06242 -0.00078 0.00000 -0.01539 -0.01500 2.04743 A8 1.64329 0.00171 0.00000 0.00410 0.00447 1.64776 A9 1.63905 0.00084 0.00000 0.02469 0.02470 1.66374 A10 1.99783 0.00068 0.00000 0.01328 0.01118 2.00901 A11 2.11109 0.00013 0.00000 -0.00510 -0.00410 2.10699 A12 2.17321 -0.00080 0.00000 -0.00750 -0.00651 2.16670 A13 2.00810 -0.00003 0.00000 0.00491 0.00314 2.01124 A14 2.15162 -0.00053 0.00000 -0.00189 -0.00102 2.15060 A15 2.12346 0.00056 0.00000 -0.00298 -0.00211 2.12134 A16 2.09865 0.00000 0.00000 -0.00262 -0.00339 2.09526 A17 2.02692 0.00012 0.00000 0.00095 0.00133 2.02825 A18 2.10058 -0.00017 0.00000 -0.00060 -0.00022 2.10036 A19 2.08887 0.00073 0.00000 0.00312 0.00279 2.09166 A20 2.08524 -0.00031 0.00000 -0.00268 -0.00252 2.08273 A21 2.10143 -0.00036 0.00000 0.00028 0.00043 2.10185 A22 2.15454 -0.00011 0.00000 -0.00071 -0.00071 2.15383 A23 2.15550 0.00002 0.00000 0.00033 0.00033 2.15583 A24 1.97315 0.00009 0.00000 0.00038 0.00038 1.97353 A25 2.15223 0.00008 0.00000 -0.00009 -0.00009 2.15214 A26 2.15880 -0.00013 0.00000 -0.00021 -0.00021 2.15859 A27 1.97208 0.00004 0.00000 0.00033 0.00033 1.97241 A28 2.28863 0.00094 0.00000 -0.00153 -0.00153 2.28710 A29 2.10316 -0.00206 0.00000 -0.00356 -0.00356 2.09959 D1 -0.57172 0.00041 0.00000 0.03254 0.03294 -0.53878 D2 2.90739 0.00027 0.00000 0.01472 0.01479 2.92218 D3 1.16398 0.00078 0.00000 0.01482 0.01471 1.17869 D4 2.73700 0.00010 0.00000 0.02369 0.02399 2.76099 D5 -0.06708 -0.00003 0.00000 0.00586 0.00584 -0.06123 D6 -1.81049 0.00047 0.00000 0.00596 0.00577 -1.80472 D7 -0.01170 0.00054 0.00000 0.01926 0.01924 0.00754 D8 -3.02130 0.00005 0.00000 0.01310 0.01301 -3.00829 D9 2.96371 0.00081 0.00000 0.02813 0.02819 2.99190 D10 -0.04589 0.00032 0.00000 0.02197 0.02196 -0.02393 D11 0.67785 -0.00085 0.00000 -0.10470 -0.10485 0.57300 D12 -2.41668 -0.00084 0.00000 -0.11979 -0.11993 -2.53661 D13 -2.79171 -0.00037 0.00000 -0.08402 -0.08407 -2.87578 D14 0.39694 -0.00035 0.00000 -0.09911 -0.09914 0.29780 D15 -1.10420 0.00142 0.00000 -0.05565 -0.05569 -1.15989 D16 2.08445 0.00143 0.00000 -0.07074 -0.07077 2.01369 D17 -0.98583 0.00046 0.00000 -0.10982 -0.10950 -1.09533 D18 1.09488 0.00020 0.00000 -0.09779 -0.09829 0.99660 D19 -3.11756 -0.00029 0.00000 -0.10988 -0.10969 3.05593 D20 -0.21972 0.00110 0.00000 0.11958 0.11964 -0.10008 D21 2.91660 0.00080 0.00000 0.12818 0.12827 3.04487 D22 2.87289 0.00111 0.00000 0.13539 0.13540 3.00829 D23 -0.27397 0.00081 0.00000 0.14398 0.14402 -0.12995 D24 3.08523 0.00010 0.00000 0.01945 0.01932 3.10455 D25 -0.05494 0.00006 0.00000 0.01634 0.01621 -0.03872 D26 -0.00438 0.00008 0.00000 0.00220 0.00233 -0.00205 D27 3.13864 0.00004 0.00000 -0.00091 -0.00078 3.13786 D28 -0.33482 -0.00052 0.00000 -0.07323 -0.07309 -0.40790 D29 -3.12137 -0.00032 0.00000 -0.06636 -0.06633 3.09549 D30 2.81195 -0.00023 0.00000 -0.08168 -0.08156 2.73040 D31 0.02541 -0.00003 0.00000 -0.07481 -0.07480 -0.04939 D32 -3.13451 0.00009 0.00000 -0.00159 -0.00159 -3.13610 D33 -0.00706 0.00022 0.00000 0.00122 0.00122 -0.00584 D34 0.00147 -0.00023 0.00000 0.00759 0.00758 0.00906 D35 3.12892 -0.00010 0.00000 0.01040 0.01040 3.13932 D36 0.47701 -0.00017 0.00000 0.00011 -0.00007 0.47693 D37 -2.79782 0.00033 0.00000 0.00611 0.00600 -2.79181 D38 -3.03465 -0.00031 0.00000 -0.00676 -0.00683 -3.04148 D39 -0.02628 0.00019 0.00000 -0.00076 -0.00076 -0.02704 D40 -2.05005 0.00365 0.00000 0.17497 0.17497 -1.87508 Item Value Threshold Converged? Maximum Force 0.003650 0.000450 NO RMS Force 0.000815 0.000300 NO Maximum Displacement 0.271184 0.001800 NO RMS Displacement 0.095133 0.001200 NO Predicted change in Energy=-9.138825D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.515441 -2.038572 -0.518766 2 6 0 0.962352 -1.318923 0.587326 3 6 0 1.425519 0.082871 0.398835 4 6 0 0.723192 0.841080 -0.670314 5 6 0 -0.236316 0.054166 -1.475093 6 6 0 -0.100947 -1.323286 -1.566127 7 1 0 2.824585 1.575716 1.009723 8 1 0 0.503953 -3.122684 -0.512621 9 1 0 1.258727 -1.824746 1.508112 10 6 0 2.431578 0.575780 1.133201 11 6 0 0.933848 2.144708 -0.906387 12 1 0 -0.793079 0.604285 -2.234259 13 1 0 -0.570821 -1.871588 -2.383282 14 1 0 0.420911 2.698001 -1.679362 15 16 0 -1.646776 0.029207 0.381247 16 8 0 -2.029626 1.395687 0.516857 17 8 0 -0.775211 -0.817044 1.211777 18 1 0 1.623657 2.751906 -0.339764 19 1 0 2.932792 0.016706 1.910270 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393221 0.000000 3 C 2.484099 1.488314 0.000000 4 C 2.891111 2.510870 1.487018 0.000000 5 C 2.420589 2.752408 2.504820 1.479040 0.000000 6 C 1.410154 2.401663 2.858050 2.483177 1.387078 7 H 4.553186 3.467746 2.135218 2.788918 4.225936 8 H 1.084191 2.161844 3.457690 3.972954 3.400989 9 H 2.169431 1.091578 2.212988 3.484102 3.829488 10 C 3.638051 2.458964 1.339555 2.498326 3.767351 11 C 4.221983 3.772099 2.489281 1.341474 2.462331 12 H 3.411720 3.839481 3.482418 2.191136 1.090390 13 H 2.164318 3.388300 3.942773 3.459379 2.155279 14 H 4.877606 4.643997 3.488129 2.134878 2.731947 15 S 3.124247 2.944057 3.072814 2.716923 2.331527 16 O 4.398183 4.040544 3.698032 3.048765 2.997249 17 O 2.480462 1.913360 2.512754 2.921790 2.875532 18 H 4.920250 4.227112 2.776426 2.138073 3.467892 19 H 3.995994 2.723365 2.135576 3.495902 4.637383 6 7 8 9 10 6 C 0.000000 7 H 4.857772 0.000000 8 H 2.171086 5.456907 0.000000 9 H 3.398694 3.776698 2.517477 0.000000 10 C 4.160109 1.081468 4.483649 2.697900 0.000000 11 C 3.678728 2.751384 5.299555 4.657458 2.977356 12 H 2.154293 4.955259 4.305419 4.910748 4.662512 13 H 1.090486 5.909752 2.493944 4.300278 5.231603 14 H 4.056588 3.777346 5.937049 5.596174 4.056736 15 S 2.830387 4.772813 3.919063 3.626143 4.182960 16 O 3.930831 4.882488 5.281527 4.708188 4.577605 17 O 2.903044 4.327200 3.150522 2.289144 3.497089 18 H 4.591886 2.155637 5.982845 4.949098 2.749161 19 H 4.804632 1.803664 4.650315 2.520946 1.080562 11 12 13 14 15 11 C 0.000000 12 H 2.668038 0.000000 13 H 4.536064 2.490292 0.000000 14 H 1.080151 2.483008 4.728655 0.000000 15 S 3.576726 2.810762 3.523254 3.955237 0.000000 16 O 3.371770 3.118333 4.605866 3.539001 1.425563 17 O 4.022372 3.727689 3.752105 4.705840 1.471580 18 H 1.079624 3.747266 5.510753 1.801117 4.316096 19 H 4.056812 5.603970 5.854532 5.136569 4.828096 16 17 18 19 16 O 0.000000 17 O 2.636787 0.000000 18 H 3.989938 4.571570 0.000000 19 H 5.335614 3.864236 3.775951 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.505385 -2.026535 0.571890 2 6 0 -0.989565 -1.331656 -0.534355 3 6 0 -1.446054 0.074389 -0.361925 4 6 0 -0.707843 0.855962 0.665408 5 6 0 0.278413 0.086644 1.454717 6 6 0 0.146197 -1.288300 1.581337 7 1 0 -2.865029 1.554170 -0.958513 8 1 0 -0.494123 -3.110519 0.589813 9 1 0 -1.317021 -1.857877 -1.432912 10 6 0 -2.476449 0.551400 -1.072668 11 6 0 -0.910353 2.164743 0.879028 12 1 0 0.860624 0.653305 2.181956 13 1 0 0.643525 -1.818406 2.394240 14 1 0 -0.371475 2.734921 1.621480 15 16 0 1.625068 0.018752 -0.447370 16 8 0 2.003109 1.381530 -0.626677 17 8 0 0.725812 -0.845329 -1.228555 18 1 0 -1.618986 2.759549 0.322583 19 1 0 -3.003749 -0.024659 -1.819477 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3161472 1.0970829 0.9232309 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 349.4921362040 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: "\\icnas2.cc.ic.ac.uk\ksg115\Desktop\Y3 Comp Lab\Exercise 3\extra exo\extra product 2 frozen pm6 TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998651 0.005024 0.003429 -0.051565 Ang= 5.95 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.964204606714E-02 A.U. after 17 cycles NFock= 16 Conv=0.47D-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 0.000240510 0.000151127 -0.000031726 2 6 -0.000001818 0.000081124 -0.000162555 3 6 -0.000140649 -0.000227139 -0.000296170 4 6 -0.000105217 -0.000224251 0.000077102 5 6 0.000094666 -0.000279546 0.000258933 6 6 0.000267364 0.000054850 -0.000298657 7 1 0.000018406 -0.000004545 0.000015379 8 1 -0.000022193 -0.000026411 0.000024511 9 1 0.000017893 0.000006018 -0.000050433 10 6 -0.000212116 0.000121849 0.000426044 11 6 0.000287210 0.000016072 -0.000341341 12 1 -0.000160463 0.000051843 0.000126749 13 1 -0.000091717 -0.000014683 0.000027296 14 1 -0.000019593 0.000005770 0.000005719 15 16 -0.000069096 -0.000107004 0.000403539 16 8 -0.000033858 0.000224586 0.000082832 17 8 -0.000078935 0.000141585 -0.000260277 18 1 -0.000001321 0.000024083 -0.000003069 19 1 0.000010925 0.000004673 -0.000003877 ------------------------------------------------------------------- Cartesian Forces: Max 0.000426044 RMS 0.000161758 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001219584 RMS 0.000202616 Search for a saddle point. Step number 7 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.05140 0.00173 0.01035 0.01143 0.01314 Eigenvalues --- 0.01679 0.01809 0.01924 0.01993 0.02133 Eigenvalues --- 0.02475 0.02888 0.04052 0.04414 0.04561 Eigenvalues --- 0.05112 0.06683 0.07845 0.08409 0.08543 Eigenvalues --- 0.08595 0.10206 0.10453 0.10684 0.10805 Eigenvalues --- 0.10918 0.13727 0.14625 0.14872 0.15714 Eigenvalues --- 0.17959 0.20205 0.26026 0.26397 0.26847 Eigenvalues --- 0.26902 0.27276 0.27933 0.28013 0.28069 Eigenvalues --- 0.31585 0.37009 0.37439 0.39320 0.45836 Eigenvalues --- 0.50314 0.57550 0.61370 0.72714 0.75613 Eigenvalues --- 0.77284 Eigenvectors required to have negative eigenvalues: R6 D28 D36 D1 R19 1 0.77629 0.20094 -0.19589 0.18747 -0.17026 D11 D30 D37 D4 R2 1 -0.16699 0.16218 -0.16181 0.13896 0.13545 RFO step: Lambda0=1.043522449D-06 Lambda=-2.64344999D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08104647 RMS(Int)= 0.00132156 Iteration 2 RMS(Cart)= 0.00233919 RMS(Int)= 0.00028391 Iteration 3 RMS(Cart)= 0.00000113 RMS(Int)= 0.00028391 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00028391 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63281 -0.00006 0.00000 -0.00148 -0.00133 2.63148 R2 2.66480 -0.00016 0.00000 -0.00018 0.00009 2.66489 R3 2.04882 0.00003 0.00000 0.00074 0.00074 2.04956 R4 2.81250 -0.00028 0.00000 -0.00181 -0.00189 2.81062 R5 2.06278 -0.00004 0.00000 0.00018 0.00018 2.06296 R6 3.61573 0.00031 0.00000 0.01124 0.01124 3.62697 R7 2.81006 -0.00005 0.00000 0.00005 -0.00022 2.80984 R8 2.53139 0.00015 0.00000 0.00111 0.00111 2.53250 R9 2.79498 -0.00008 0.00000 0.00068 0.00054 2.79552 R10 2.53502 0.00015 0.00000 0.00002 0.00002 2.53504 R11 2.62120 -0.00022 0.00000 -0.00046 -0.00035 2.62085 R12 2.06054 0.00002 0.00000 0.00018 0.00018 2.06071 R13 2.06072 0.00003 0.00000 -0.00014 -0.00014 2.06058 R14 2.04368 0.00000 0.00000 0.00009 0.00009 2.04377 R15 2.04197 0.00000 0.00000 0.00010 0.00010 2.04206 R16 2.04119 0.00001 0.00000 -0.00024 -0.00024 2.04095 R17 2.04019 0.00001 0.00000 -0.00008 -0.00008 2.04012 R18 2.69392 0.00023 0.00000 0.00175 0.00175 2.69567 R19 2.78088 -0.00015 0.00000 -0.00156 -0.00156 2.77932 A1 2.05767 0.00011 0.00000 0.00139 0.00114 2.05881 A2 2.11227 -0.00007 0.00000 -0.00162 -0.00150 2.11077 A3 2.10224 -0.00005 0.00000 -0.00079 -0.00066 2.10159 A4 2.07806 0.00000 0.00000 0.00902 0.00850 2.08656 A5 2.11464 -0.00012 0.00000 -0.00454 -0.00434 2.11030 A6 1.67427 0.00056 0.00000 0.00771 0.00782 1.68209 A7 2.04743 0.00009 0.00000 -0.00022 -0.00001 2.04742 A8 1.64776 -0.00022 0.00000 -0.02239 -0.02241 1.62535 A9 1.66374 -0.00027 0.00000 0.00044 0.00040 1.66414 A10 2.00901 -0.00009 0.00000 0.00132 -0.00001 2.00900 A11 2.10699 -0.00008 0.00000 -0.00089 -0.00034 2.10665 A12 2.16670 0.00017 0.00000 0.00024 0.00079 2.16749 A13 2.01124 0.00001 0.00000 0.00128 -0.00007 2.01116 A14 2.15060 0.00011 0.00000 0.00263 0.00325 2.15386 A15 2.12134 -0.00013 0.00000 -0.00396 -0.00334 2.11800 A16 2.09526 0.00006 0.00000 -0.00847 -0.00927 2.08599 A17 2.02825 -0.00004 0.00000 0.00079 0.00117 2.02942 A18 2.10036 -0.00003 0.00000 0.00229 0.00258 2.10293 A19 2.09166 -0.00017 0.00000 -0.00382 -0.00413 2.08753 A20 2.08273 0.00008 0.00000 0.00118 0.00136 2.08409 A21 2.10185 0.00008 0.00000 0.00205 0.00219 2.10404 A22 2.15383 0.00003 0.00000 0.00048 0.00048 2.15432 A23 2.15583 0.00000 0.00000 -0.00037 -0.00037 2.15545 A24 1.97353 -0.00002 0.00000 -0.00011 -0.00011 1.97341 A25 2.15214 -0.00002 0.00000 -0.00038 -0.00038 2.15176 A26 2.15859 0.00003 0.00000 0.00050 0.00050 2.15908 A27 1.97241 -0.00001 0.00000 -0.00011 -0.00011 1.97230 A28 2.28710 -0.00018 0.00000 -0.00736 -0.00736 2.27974 A29 2.09959 0.00122 0.00000 -0.00101 -0.00101 2.09859 D1 -0.53878 -0.00009 0.00000 0.00161 0.00180 -0.53698 D2 2.92218 -0.00001 0.00000 -0.01378 -0.01364 2.90854 D3 1.17869 -0.00002 0.00000 -0.01822 -0.01811 1.16059 D4 2.76099 -0.00004 0.00000 0.00890 0.00897 2.76996 D5 -0.06123 0.00004 0.00000 -0.00649 -0.00647 -0.06770 D6 -1.80472 0.00003 0.00000 -0.01092 -0.01094 -1.81566 D7 0.00754 0.00000 0.00000 0.01937 0.01934 0.02688 D8 -3.00829 0.00010 0.00000 0.02453 0.02437 -2.98392 D9 2.99190 -0.00006 0.00000 0.01204 0.01213 3.00403 D10 -0.02393 0.00005 0.00000 0.01719 0.01716 -0.00677 D11 0.57300 0.00000 0.00000 -0.06638 -0.06644 0.50656 D12 -2.53661 -0.00002 0.00000 -0.08871 -0.08878 -2.62539 D13 -2.87578 -0.00012 0.00000 -0.05245 -0.05241 -2.92819 D14 0.29780 -0.00014 0.00000 -0.07479 -0.07475 0.22305 D15 -1.15989 -0.00053 0.00000 -0.06393 -0.06385 -1.22374 D16 2.01369 -0.00055 0.00000 -0.08626 -0.08619 1.92750 D17 -1.09533 -0.00030 0.00000 -0.01974 -0.01947 -1.11480 D18 0.99660 -0.00025 0.00000 -0.01309 -0.01340 0.98320 D19 3.05593 -0.00023 0.00000 -0.01654 -0.01650 3.03942 D20 -0.10008 0.00008 0.00000 0.10202 0.10201 0.00193 D21 3.04487 0.00014 0.00000 0.11810 0.11810 -3.12021 D22 3.00829 0.00009 0.00000 0.12519 0.12520 3.13350 D23 -0.12995 0.00016 0.00000 0.14127 0.14130 0.01136 D24 3.10455 0.00000 0.00000 0.01898 0.01898 3.12353 D25 -0.03872 0.00001 0.00000 0.01888 0.01887 -0.01985 D26 -0.00205 -0.00001 0.00000 -0.00547 -0.00546 -0.00751 D27 3.13786 0.00000 0.00000 -0.00557 -0.00557 3.13230 D28 -0.40790 -0.00019 0.00000 -0.08436 -0.08435 -0.49226 D29 3.09549 -0.00015 0.00000 -0.06914 -0.06924 3.02625 D30 2.73040 -0.00025 0.00000 -0.10013 -0.10007 2.63032 D31 -0.04939 -0.00021 0.00000 -0.08491 -0.08496 -0.13435 D32 -3.13610 -0.00002 0.00000 -0.00383 -0.00382 -3.13992 D33 -0.00584 -0.00004 0.00000 -0.00309 -0.00308 -0.00892 D34 0.00906 0.00005 0.00000 0.01323 0.01322 0.02228 D35 3.13932 0.00003 0.00000 0.01397 0.01396 -3.12991 D36 0.47693 0.00011 0.00000 0.02063 0.02036 0.49729 D37 -2.79181 0.00001 0.00000 0.01535 0.01520 -2.77661 D38 -3.04148 0.00007 0.00000 0.00435 0.00416 -3.03732 D39 -0.02704 -0.00003 0.00000 -0.00093 -0.00099 -0.02804 D40 -1.87508 -0.00002 0.00000 0.02200 0.02200 -1.85308 Item Value Threshold Converged? Maximum Force 0.001220 0.000450 NO RMS Force 0.000203 0.000300 YES Maximum Displacement 0.226939 0.001800 NO RMS Displacement 0.081128 0.001200 NO Predicted change in Energy=-1.485765D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.534651 -2.034390 -0.560258 2 6 0 0.989393 -1.330613 0.551955 3 6 0 1.411958 0.087331 0.400371 4 6 0 0.728416 0.836574 -0.686958 5 6 0 -0.271445 0.062132 -1.454367 6 6 0 -0.125336 -1.311708 -1.575548 7 1 0 2.704494 1.629496 1.117211 8 1 0 0.545656 -3.118790 -0.576704 9 1 0 1.308070 -1.854362 1.455216 10 6 0 2.352655 0.610085 1.198996 11 6 0 0.998408 2.116405 -0.984812 12 1 0 -0.862135 0.621879 -2.180261 13 1 0 -0.620265 -1.852713 -2.382617 14 1 0 0.499623 2.659243 -1.774109 15 16 0 -1.627101 0.022673 0.439114 16 8 0 -1.983516 1.391293 0.625447 17 8 0 -0.743357 -0.852106 1.224524 18 1 0 1.727132 2.713364 -0.457458 19 1 0 2.836476 0.057479 1.991630 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392519 0.000000 3 C 2.488810 1.487314 0.000000 4 C 2.880283 2.509923 1.486903 0.000000 5 C 2.417566 2.748596 2.504902 1.479324 0.000000 6 C 1.410201 2.401926 2.867898 2.476611 1.386893 7 H 4.576699 3.467467 2.136067 2.790813 4.233894 8 H 1.084581 2.160636 3.461844 3.961119 3.399443 9 H 2.166270 1.091672 2.212162 3.487986 3.825375 10 C 3.659694 2.458344 1.340143 2.499254 3.771802 11 C 4.198144 3.774078 2.491365 1.341484 2.460294 12 H 3.410452 3.834760 3.480935 2.192237 1.090483 13 H 2.165140 3.387521 3.954583 3.453472 2.156376 14 H 4.848180 4.644287 3.489334 2.134565 2.727960 15 S 3.146971 2.947908 3.039994 2.734764 2.329084 16 O 4.413884 4.031422 3.644204 3.063445 3.003911 17 O 2.493301 1.919308 2.491416 2.944744 2.869667 18 H 4.896299 4.232839 2.780514 2.138327 3.466579 19 H 4.023238 2.722348 2.135941 3.496532 4.640484 6 7 8 9 10 6 C 0.000000 7 H 4.889742 0.000000 8 H 2.171052 5.484172 0.000000 9 H 3.396271 3.768489 2.511723 0.000000 10 C 4.187102 1.081516 4.508089 2.688923 0.000000 11 C 3.655644 2.750692 5.270560 4.670826 2.978590 12 H 2.155762 4.960792 4.306492 4.904921 4.664160 13 H 1.090413 5.952193 2.494724 4.295049 5.266078 14 H 4.024731 3.779096 5.900980 5.608454 4.058587 15 S 2.845125 4.669519 3.952411 3.629181 4.094011 16 O 3.950118 4.719747 5.308741 4.696524 4.443155 17 O 2.904064 4.249416 3.169201 2.294796 3.424024 18 H 4.569789 2.146996 5.951817 4.969714 2.749345 19 H 4.834435 1.803680 4.683255 2.505774 1.080613 11 12 13 14 15 11 C 0.000000 12 H 2.669144 0.000000 13 H 4.508643 2.494606 0.000000 14 H 1.080023 2.483988 4.688516 0.000000 15 S 3.647544 2.793805 3.534539 4.046334 0.000000 16 O 3.465630 3.117930 4.629307 3.678525 1.426490 17 O 4.089862 3.712048 3.745375 4.781880 1.470752 18 H 1.079583 3.747888 5.483208 1.800910 4.392555 19 H 4.059171 5.603833 5.893380 5.139149 4.725996 16 17 18 19 16 O 0.000000 17 O 2.632438 0.000000 18 H 4.085274 4.652414 0.000000 19 H 5.184384 3.772400 3.779206 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.418592 -2.057185 0.569258 2 6 0 -0.909229 -1.384287 -0.546804 3 6 0 -1.413374 0.007397 -0.401351 4 6 0 -0.778005 0.798210 0.685756 5 6 0 0.262131 0.085120 1.459073 6 6 0 0.195048 -1.294474 1.584336 7 1 0 -2.790137 1.470210 -1.127632 8 1 0 -0.367115 -3.140359 0.589274 9 1 0 -1.193991 -1.928365 -1.449376 10 6 0 -2.379823 0.472534 -1.204848 11 6 0 -1.122385 2.061268 0.978446 12 1 0 0.817003 0.680267 2.185069 13 1 0 0.717495 -1.803510 2.394849 14 1 0 -0.658513 2.634433 1.767594 15 16 0 1.624475 0.117977 -0.429728 16 8 0 1.902045 1.504283 -0.619422 17 8 0 0.795412 -0.808762 -1.215170 18 1 0 -1.882450 2.613557 0.446678 19 1 0 -2.828181 -0.109530 -1.997251 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2924450 1.0984551 0.9374284 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 349.4569858344 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: "\\icnas2.cc.ic.ac.uk\ksg115\Desktop\Y3 Comp Lab\Exercise 3\extra exo\extra product 2 frozen pm6 TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999485 -0.007189 0.012074 -0.028852 Ang= -3.68 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.955753788020E-02 A.U. after 16 cycles NFock= 15 Conv=0.57D-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 -0.000485211 -0.000222105 0.000488244 2 6 0.000482071 -0.000207605 -0.000076838 3 6 0.000244271 0.000240882 0.000196769 4 6 0.000040819 0.000375490 -0.000003153 5 6 -0.000121671 0.000358785 -0.000455191 6 6 -0.000372840 0.000172650 0.000292710 7 1 -0.000044282 0.000009997 -0.000008995 8 1 -0.000014054 0.000045729 -0.000029835 9 1 0.000199344 0.000056781 0.000022058 10 6 -0.000070995 0.000024040 -0.000234920 11 6 -0.000091484 -0.000132908 0.000222777 12 1 0.000110332 -0.000035438 -0.000072660 13 1 0.000083910 0.000013508 -0.000004307 14 1 0.000019167 -0.000007488 -0.000001269 15 16 0.000181432 0.000220931 -0.000090979 16 8 0.000192252 -0.000357816 -0.000272729 17 8 -0.000365754 -0.000495339 0.000043808 18 1 0.000015539 -0.000045142 -0.000007174 19 1 -0.000002845 -0.000014952 -0.000008316 ------------------------------------------------------------------- Cartesian Forces: Max 0.000495339 RMS 0.000214947 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001861009 RMS 0.000310279 Search for a saddle point. Step number 8 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06001 0.00221 0.01051 0.01194 0.01396 Eigenvalues --- 0.01678 0.01807 0.01926 0.01990 0.02144 Eigenvalues --- 0.02463 0.02884 0.04050 0.04415 0.04561 Eigenvalues --- 0.05105 0.06682 0.07856 0.08429 0.08545 Eigenvalues --- 0.08595 0.10205 0.10446 0.10684 0.10805 Eigenvalues --- 0.10914 0.13736 0.14656 0.14877 0.15730 Eigenvalues --- 0.17973 0.20402 0.26028 0.26399 0.26847 Eigenvalues --- 0.26902 0.27279 0.27933 0.28014 0.28072 Eigenvalues --- 0.31705 0.37016 0.37459 0.39362 0.45838 Eigenvalues --- 0.50324 0.57546 0.61509 0.72796 0.75618 Eigenvalues --- 0.77304 Eigenvectors required to have negative eigenvalues: R6 D28 D36 D1 R19 1 -0.76974 -0.20158 0.19365 -0.19291 0.17268 D11 D30 D37 D4 D12 1 0.16955 -0.16600 0.16030 -0.14229 0.14002 RFO step: Lambda0=4.532294127D-09 Lambda=-4.47941166D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01307408 RMS(Int)= 0.00003521 Iteration 2 RMS(Cart)= 0.00006566 RMS(Int)= 0.00000891 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000891 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63148 -0.00015 0.00000 0.00058 0.00058 2.63206 R2 2.66489 0.00045 0.00000 -0.00024 -0.00023 2.66466 R3 2.04956 -0.00005 0.00000 -0.00030 -0.00030 2.04927 R4 2.81062 0.00045 0.00000 0.00075 0.00075 2.81136 R5 2.06296 0.00005 0.00000 0.00008 0.00008 2.06304 R6 3.62697 -0.00028 0.00000 -0.00411 -0.00411 3.62285 R7 2.80984 0.00007 0.00000 0.00010 0.00009 2.80993 R8 2.53250 -0.00023 0.00000 -0.00030 -0.00030 2.53220 R9 2.79552 0.00010 0.00000 0.00020 0.00019 2.79571 R10 2.53504 -0.00024 0.00000 -0.00021 -0.00021 2.53482 R11 2.62085 0.00023 0.00000 0.00067 0.00067 2.62152 R12 2.06071 -0.00003 0.00000 -0.00008 -0.00008 2.06063 R13 2.06058 -0.00004 0.00000 0.00003 0.00003 2.06061 R14 2.04377 0.00000 0.00000 0.00008 0.00008 2.04385 R15 2.04206 0.00000 0.00000 0.00002 0.00002 2.04208 R16 2.04095 -0.00001 0.00000 0.00003 0.00003 2.04098 R17 2.04012 -0.00002 0.00000 0.00003 0.00003 2.04014 R18 2.69567 -0.00043 0.00000 -0.00037 -0.00037 2.69530 R19 2.77932 -0.00011 0.00000 0.00120 0.00120 2.78052 A1 2.05881 -0.00019 0.00000 -0.00033 -0.00034 2.05847 A2 2.11077 0.00012 0.00000 0.00049 0.00050 2.11127 A3 2.10159 0.00008 0.00000 0.00021 0.00021 2.10180 A4 2.08656 0.00001 0.00000 -0.00037 -0.00037 2.08619 A5 2.11030 0.00025 0.00000 0.00140 0.00140 2.11171 A6 1.68209 -0.00107 0.00000 -0.00888 -0.00887 1.67322 A7 2.04742 -0.00019 0.00000 -0.00172 -0.00173 2.04569 A8 1.62535 0.00048 0.00000 0.00821 0.00821 1.63356 A9 1.66414 0.00040 0.00000 0.00331 0.00331 1.66745 A10 2.00900 0.00022 0.00000 0.00113 0.00110 2.01010 A11 2.10665 0.00009 0.00000 0.00003 0.00004 2.10669 A12 2.16749 -0.00032 0.00000 -0.00118 -0.00117 2.16633 A13 2.01116 -0.00003 0.00000 0.00018 0.00015 2.01131 A14 2.15386 -0.00017 0.00000 -0.00103 -0.00102 2.15284 A15 2.11800 0.00020 0.00000 0.00090 0.00091 2.11891 A16 2.08599 -0.00013 0.00000 0.00188 0.00185 2.08785 A17 2.02942 0.00009 0.00000 -0.00041 -0.00040 2.02902 A18 2.10293 0.00008 0.00000 -0.00069 -0.00068 2.10225 A19 2.08753 0.00032 0.00000 0.00188 0.00187 2.08940 A20 2.08409 -0.00016 0.00000 -0.00063 -0.00063 2.08346 A21 2.10404 -0.00014 0.00000 -0.00095 -0.00095 2.10310 A22 2.15432 -0.00004 0.00000 -0.00029 -0.00029 2.15402 A23 2.15545 0.00000 0.00000 0.00016 0.00016 2.15561 A24 1.97341 0.00004 0.00000 0.00013 0.00013 1.97355 A25 2.15176 0.00003 0.00000 0.00014 0.00014 2.15190 A26 2.15908 -0.00005 0.00000 -0.00023 -0.00023 2.15885 A27 1.97230 0.00002 0.00000 0.00010 0.00010 1.97239 A28 2.27974 0.00034 0.00000 0.00169 0.00169 2.28143 A29 2.09859 -0.00186 0.00000 -0.00267 -0.00267 2.09592 D1 -0.53698 0.00024 0.00000 0.00403 0.00403 -0.53295 D2 2.90854 0.00004 0.00000 0.00697 0.00697 2.91552 D3 1.16059 0.00017 0.00000 0.00831 0.00832 1.16890 D4 2.76996 0.00015 0.00000 0.00146 0.00146 2.77142 D5 -0.06770 -0.00006 0.00000 0.00441 0.00441 -0.06329 D6 -1.81566 0.00008 0.00000 0.00575 0.00575 -1.80991 D7 0.02688 0.00008 0.00000 -0.00417 -0.00418 0.02271 D8 -2.98392 -0.00011 0.00000 -0.00669 -0.00670 -2.99062 D9 3.00403 0.00017 0.00000 -0.00160 -0.00159 3.00244 D10 -0.00677 -0.00002 0.00000 -0.00411 -0.00412 -0.01089 D11 0.50656 -0.00026 0.00000 0.00671 0.00671 0.51327 D12 -2.62539 -0.00026 0.00000 0.00946 0.00945 -2.61594 D13 -2.92819 0.00002 0.00000 0.00440 0.00441 -2.92378 D14 0.22305 0.00001 0.00000 0.00715 0.00715 0.23020 D15 -1.22374 0.00070 0.00000 0.01227 0.01227 -1.21147 D16 1.92750 0.00070 0.00000 0.01501 0.01501 1.94251 D17 -1.11480 0.00030 0.00000 -0.00651 -0.00649 -1.12129 D18 0.98320 0.00025 0.00000 -0.00670 -0.00673 0.97647 D19 3.03942 0.00016 0.00000 -0.00697 -0.00695 3.03247 D20 0.00193 0.00016 0.00000 -0.01552 -0.01552 -0.01359 D21 -3.12021 0.00010 0.00000 -0.01816 -0.01816 -3.13837 D22 3.13350 0.00017 0.00000 -0.01836 -0.01836 3.11514 D23 0.01136 0.00011 0.00000 -0.02100 -0.02100 -0.00965 D24 3.12353 0.00003 0.00000 -0.00168 -0.00167 3.12185 D25 -0.01985 0.00001 0.00000 -0.00187 -0.00187 -0.02172 D26 -0.00751 0.00002 0.00000 0.00131 0.00131 -0.00620 D27 3.13230 0.00000 0.00000 0.00112 0.00112 3.13341 D28 -0.49226 0.00019 0.00000 0.01596 0.01595 -0.47630 D29 3.02625 0.00008 0.00000 0.01395 0.01395 3.04020 D30 2.63032 0.00024 0.00000 0.01852 0.01852 2.64884 D31 -0.13435 0.00013 0.00000 0.01651 0.01651 -0.11784 D32 -3.13992 0.00002 0.00000 0.00082 0.00082 -3.13910 D33 -0.00892 0.00005 0.00000 0.00088 0.00088 -0.00804 D34 0.02228 -0.00004 0.00000 -0.00198 -0.00198 0.02030 D35 -3.12991 0.00000 0.00000 -0.00191 -0.00191 -3.13182 D36 0.49729 -0.00024 0.00000 -0.00546 -0.00547 0.49182 D37 -2.77661 -0.00005 0.00000 -0.00289 -0.00290 -2.77951 D38 -3.03732 -0.00013 0.00000 -0.00328 -0.00329 -3.04061 D39 -0.02804 0.00007 0.00000 -0.00071 -0.00071 -0.02875 D40 -1.85308 0.00042 0.00000 0.00975 0.00975 -1.84333 Item Value Threshold Converged? Maximum Force 0.001861 0.000450 NO RMS Force 0.000310 0.000300 NO Maximum Displacement 0.038283 0.001800 NO RMS Displacement 0.013057 0.001200 NO Predicted change in Energy=-2.248016D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.528261 -2.035433 -0.551859 2 6 0 0.985842 -1.328810 0.557769 3 6 0 1.413867 0.087226 0.399921 4 6 0 0.727454 0.838253 -0.684430 5 6 0 -0.266510 0.062042 -1.457887 6 6 0 -0.124438 -1.313187 -1.571988 7 1 0 2.720957 1.623986 1.100981 8 1 0 0.533617 -3.119777 -0.563932 9 1 0 1.305421 -1.848967 1.462837 10 6 0 2.364182 0.606764 1.188929 11 6 0 0.988873 2.122119 -0.971875 12 1 0 -0.849744 0.620070 -2.191032 13 1 0 -0.616113 -1.855155 -2.380419 14 1 0 0.488170 2.667447 -1.758259 15 16 0 -1.628348 0.019390 0.427206 16 8 0 -1.980781 1.389945 0.605189 17 8 0 -0.750531 -0.856562 1.219118 18 1 0 1.712065 2.720100 -0.438075 19 1 0 2.851532 0.053821 1.979177 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392828 0.000000 3 C 2.489149 1.487710 0.000000 4 C 2.883630 2.511172 1.486950 0.000000 5 C 2.419080 2.750586 2.505145 1.479427 0.000000 6 C 1.410077 2.401838 2.866350 2.478341 1.387248 7 H 4.575056 3.467666 2.135790 2.789108 4.232308 8 H 1.084424 2.161083 3.462473 3.964605 3.400489 9 H 2.167429 1.091715 2.211423 3.487972 3.827996 10 C 3.658162 2.458583 1.339982 2.498387 3.771326 11 C 4.204024 3.774749 2.490629 1.341371 2.460917 12 H 3.411376 3.837111 3.481508 2.192033 1.090440 13 H 2.164653 3.387661 3.952715 3.454851 2.156138 14 H 4.855315 4.645614 3.488867 2.134553 2.729084 15 S 3.135574 2.944262 3.043093 2.730581 2.325940 16 O 4.400825 4.024268 3.641819 3.049921 2.993047 17 O 2.482218 1.917132 2.499288 2.946241 2.871318 18 H 4.901982 4.232349 2.779062 2.138106 3.466994 19 H 4.021034 2.722659 2.135895 3.495975 4.640654 6 7 8 9 10 6 C 0.000000 7 H 4.885491 0.000000 8 H 2.170940 5.482671 0.000000 9 H 3.397311 3.767769 2.513650 0.000000 10 C 4.183551 1.081556 4.506728 2.688236 0.000000 11 C 3.660727 2.746813 5.277419 4.668784 2.976046 12 H 2.155637 4.959345 4.306692 4.908324 4.664080 13 H 1.090429 5.946478 2.494148 4.296854 5.261506 14 H 4.031803 3.774837 5.909352 5.607259 4.056076 15 S 2.834480 4.684565 3.938377 3.629089 4.106766 16 O 3.936118 4.733595 5.294018 4.693105 4.453406 17 O 2.896683 4.268291 3.154433 2.295911 3.441464 18 H 4.574484 2.141967 5.958921 4.965400 2.745649 19 H 4.830723 1.803801 4.681010 2.505527 1.080624 11 12 13 14 15 11 C 0.000000 12 H 2.668897 0.000000 13 H 4.514276 2.493429 0.000000 14 H 1.080040 2.483759 4.696855 0.000000 15 S 3.637134 2.796822 3.524385 4.033374 0.000000 16 O 3.441228 3.113005 4.615933 3.648783 1.426292 17 O 4.086382 3.717447 3.737903 4.776798 1.471387 18 H 1.079597 3.747780 5.488722 1.800993 4.381883 19 H 4.056608 5.604528 5.888534 5.136628 4.741216 16 17 18 19 16 O 0.000000 17 O 2.633860 0.000000 18 H 4.061382 4.647922 0.000000 19 H 5.198492 3.792275 3.774989 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.391075 -2.055414 0.579307 2 6 0 -0.900753 -1.393285 -0.535046 3 6 0 -1.419783 -0.006594 -0.390209 4 6 0 -0.777548 0.800393 0.680925 5 6 0 0.269872 0.100056 1.456259 6 6 0 0.219018 -1.280102 1.586777 7 1 0 -2.829102 1.432932 -1.099565 8 1 0 -0.325212 -3.137564 0.603604 9 1 0 -1.191008 -1.943785 -1.432010 10 6 0 -2.406905 0.440318 -1.178506 11 6 0 -1.120877 2.067635 0.955697 12 1 0 0.819682 0.703616 2.179090 13 1 0 0.750086 -1.779221 2.397876 14 1 0 -0.652263 2.653735 1.732468 15 16 0 1.620107 0.124749 -0.437481 16 8 0 1.880784 1.513283 -0.633258 17 8 0 0.796854 -0.816017 -1.213491 18 1 0 -1.884966 2.610676 0.420155 19 1 0 -2.861719 -0.152551 -1.959146 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2957805 1.1015768 0.9363269 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 349.5603133266 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: "\\icnas2.cc.ic.ac.uk\ksg115\Desktop\Y3 Comp Lab\Exercise 3\extra exo\extra product 2 frozen pm6 TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999978 0.003953 -0.003698 -0.003885 Ang= 0.76 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.953565270697E-02 A.U. after 15 cycles NFock= 14 Conv=0.43D-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 -0.000108696 -0.000007072 -0.000149038 2 6 0.000000724 0.000047253 0.000125118 3 6 -0.000008278 0.000031642 0.000042445 4 6 0.000028523 -0.000025830 -0.000050733 5 6 -0.000032166 0.000031808 0.000051203 6 6 0.000043487 -0.000114616 0.000023087 7 1 -0.000003898 0.000003985 0.000000529 8 1 0.000012727 -0.000000798 -0.000010940 9 1 0.000041191 -0.000032528 -0.000020991 10 6 -0.000004756 -0.000004547 -0.000002378 11 6 -0.000022873 0.000005249 0.000017610 12 1 0.000009733 -0.000004186 -0.000006712 13 1 0.000011682 0.000001396 -0.000006857 14 1 0.000001767 -0.000000290 0.000000624 15 16 -0.000082131 0.000099204 -0.000137264 16 8 -0.000016656 0.000025070 0.000024713 17 8 0.000128707 -0.000054406 0.000099466 18 1 0.000000564 -0.000000895 0.000000250 19 1 0.000000348 -0.000000438 -0.000000131 ------------------------------------------------------------------- Cartesian Forces: Max 0.000149038 RMS 0.000051342 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000193495 RMS 0.000035783 Search for a saddle point. Step number 9 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 7 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05566 0.00165 0.01051 0.01178 0.01272 Eigenvalues --- 0.01674 0.01812 0.01918 0.01971 0.02089 Eigenvalues --- 0.02452 0.02905 0.04051 0.04414 0.04559 Eigenvalues --- 0.05073 0.06690 0.07863 0.08385 0.08542 Eigenvalues --- 0.08596 0.10206 0.10447 0.10684 0.10805 Eigenvalues --- 0.10915 0.13743 0.14686 0.14881 0.15755 Eigenvalues --- 0.17972 0.20823 0.26030 0.26399 0.26847 Eigenvalues --- 0.26902 0.27277 0.27933 0.28019 0.28078 Eigenvalues --- 0.31601 0.37018 0.37460 0.39379 0.45833 Eigenvalues --- 0.50334 0.57572 0.61604 0.72822 0.75618 Eigenvalues --- 0.77307 Eigenvectors required to have negative eigenvalues: R6 D28 D36 D1 R19 1 -0.77242 -0.19716 0.19374 -0.18395 0.17041 D37 D11 D30 D4 D12 1 0.16533 0.16517 -0.14669 -0.14449 0.13674 RFO step: Lambda0=1.453625452D-07 Lambda=-6.35617666D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00073462 RMS(Int)= 0.00000027 Iteration 2 RMS(Cart)= 0.00000030 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63206 0.00014 0.00000 0.00008 0.00008 2.63215 R2 2.66466 -0.00010 0.00000 -0.00012 -0.00012 2.66454 R3 2.04927 0.00000 0.00000 0.00002 0.00002 2.04929 R4 2.81136 -0.00001 0.00000 -0.00003 -0.00003 2.81134 R5 2.06304 0.00001 0.00000 -0.00001 -0.00001 2.06304 R6 3.62285 -0.00001 0.00000 0.00113 0.00113 3.62398 R7 2.80993 0.00001 0.00000 0.00005 0.00005 2.80998 R8 2.53220 -0.00001 0.00000 0.00000 0.00000 2.53219 R9 2.79571 0.00001 0.00000 -0.00004 -0.00004 2.79568 R10 2.53482 0.00000 0.00000 0.00001 0.00001 2.53484 R11 2.62152 0.00004 0.00000 -0.00001 -0.00001 2.62151 R12 2.06063 0.00000 0.00000 0.00000 0.00000 2.06063 R13 2.06061 0.00000 0.00000 -0.00001 -0.00001 2.06060 R14 2.04385 0.00000 0.00000 0.00001 0.00001 2.04385 R15 2.04208 0.00000 0.00000 0.00000 0.00000 2.04208 R16 2.04098 0.00000 0.00000 -0.00001 -0.00001 2.04097 R17 2.04014 0.00000 0.00000 0.00001 0.00001 2.04015 R18 2.69530 0.00003 0.00000 0.00003 0.00003 2.69534 R19 2.78052 0.00019 0.00000 0.00025 0.00025 2.78077 A1 2.05847 0.00002 0.00000 0.00024 0.00024 2.05871 A2 2.11127 0.00000 0.00000 -0.00010 -0.00010 2.11117 A3 2.10180 -0.00002 0.00000 -0.00004 -0.00004 2.10175 A4 2.08619 0.00001 0.00000 0.00018 0.00018 2.08637 A5 2.11171 -0.00003 0.00000 -0.00034 -0.00034 2.11137 A6 1.67322 0.00006 0.00000 0.00023 0.00023 1.67345 A7 2.04569 0.00002 0.00000 0.00012 0.00012 2.04581 A8 1.63356 -0.00010 0.00000 -0.00105 -0.00105 1.63250 A9 1.66745 0.00004 0.00000 0.00093 0.00093 1.66838 A10 2.01010 -0.00004 0.00000 -0.00004 -0.00004 2.01006 A11 2.10669 0.00002 0.00000 0.00006 0.00006 2.10675 A12 2.16633 0.00002 0.00000 -0.00002 -0.00002 2.16631 A13 2.01131 0.00002 0.00000 0.00013 0.00013 2.01143 A14 2.15284 -0.00001 0.00000 -0.00009 -0.00009 2.15275 A15 2.11891 -0.00001 0.00000 -0.00003 -0.00003 2.11889 A16 2.08785 0.00002 0.00000 0.00016 0.00016 2.08800 A17 2.02902 -0.00001 0.00000 -0.00004 -0.00004 2.02899 A18 2.10225 -0.00001 0.00000 -0.00013 -0.00013 2.10213 A19 2.08940 -0.00003 0.00000 -0.00009 -0.00009 2.08931 A20 2.08346 0.00001 0.00000 0.00009 0.00009 2.08355 A21 2.10310 0.00001 0.00000 0.00003 0.00003 2.10313 A22 2.15402 0.00000 0.00000 -0.00002 -0.00002 2.15400 A23 2.15561 0.00000 0.00000 0.00000 0.00000 2.15562 A24 1.97355 0.00000 0.00000 0.00002 0.00002 1.97357 A25 2.15190 0.00000 0.00000 0.00004 0.00004 2.15194 A26 2.15885 0.00000 0.00000 -0.00002 -0.00002 2.15883 A27 1.97239 0.00000 0.00000 -0.00001 -0.00001 1.97238 A28 2.28143 -0.00003 0.00000 -0.00032 -0.00032 2.28111 A29 2.09592 -0.00001 0.00000 0.00001 0.00001 2.09593 D1 -0.53295 0.00001 0.00000 0.00092 0.00092 -0.53203 D2 2.91552 0.00001 0.00000 0.00103 0.00103 2.91655 D3 1.16890 -0.00007 0.00000 -0.00014 -0.00014 1.16877 D4 2.77142 0.00001 0.00000 0.00025 0.00025 2.77167 D5 -0.06329 0.00001 0.00000 0.00036 0.00036 -0.06293 D6 -1.80991 -0.00007 0.00000 -0.00081 -0.00081 -1.81071 D7 0.02271 -0.00003 0.00000 -0.00038 -0.00038 0.02233 D8 -2.99062 -0.00002 0.00000 -0.00066 -0.00066 -2.99128 D9 3.00244 -0.00002 0.00000 0.00028 0.00029 3.00272 D10 -0.01089 -0.00001 0.00000 0.00001 0.00001 -0.01088 D11 0.51327 -0.00001 0.00000 -0.00083 -0.00083 0.51244 D12 -2.61594 -0.00001 0.00000 -0.00091 -0.00091 -2.61684 D13 -2.92378 -0.00002 0.00000 -0.00102 -0.00102 -2.92480 D14 0.23020 -0.00002 0.00000 -0.00110 -0.00109 0.22910 D15 -1.21147 -0.00002 0.00000 -0.00051 -0.00051 -1.21199 D16 1.94251 -0.00002 0.00000 -0.00058 -0.00058 1.94192 D17 -1.12129 -0.00003 0.00000 0.00085 0.00085 -1.12044 D18 0.97647 -0.00002 0.00000 0.00090 0.00090 0.97737 D19 3.03247 -0.00001 0.00000 0.00099 0.00099 3.03346 D20 -0.01359 -0.00001 0.00000 0.00013 0.00013 -0.01346 D21 -3.13837 -0.00002 0.00000 -0.00068 -0.00068 -3.13905 D22 3.11514 -0.00001 0.00000 0.00021 0.00021 3.11535 D23 -0.00965 -0.00002 0.00000 -0.00060 -0.00060 -0.01025 D24 3.12185 0.00000 0.00000 0.00019 0.00019 3.12205 D25 -0.02172 0.00000 0.00000 0.00007 0.00007 -0.02165 D26 -0.00620 0.00000 0.00000 0.00011 0.00011 -0.00609 D27 3.13341 0.00000 0.00000 -0.00001 -0.00001 3.13340 D28 -0.47630 -0.00001 0.00000 0.00037 0.00037 -0.47594 D29 3.04020 0.00000 0.00000 0.00041 0.00041 3.04061 D30 2.64884 0.00000 0.00000 0.00116 0.00116 2.65000 D31 -0.11784 0.00001 0.00000 0.00121 0.00121 -0.11663 D32 -3.13910 0.00000 0.00000 0.00037 0.00037 -3.13874 D33 -0.00804 0.00000 0.00000 0.00055 0.00055 -0.00749 D34 0.02030 0.00000 0.00000 -0.00050 -0.00050 0.01980 D35 -3.13182 0.00000 0.00000 -0.00031 -0.00031 -3.13213 D36 0.49182 0.00002 0.00000 -0.00030 -0.00030 0.49152 D37 -2.77951 0.00000 0.00000 -0.00001 -0.00001 -2.77952 D38 -3.04061 0.00000 0.00000 -0.00032 -0.00032 -3.04093 D39 -0.02875 -0.00001 0.00000 -0.00003 -0.00003 -0.02878 D40 -1.84333 -0.00004 0.00000 -0.00155 -0.00155 -1.84488 Item Value Threshold Converged? Maximum Force 0.000193 0.000450 YES RMS Force 0.000036 0.000300 YES Maximum Displacement 0.002729 0.001800 NO RMS Displacement 0.000735 0.001200 YES Predicted change in Energy=-2.451273D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.527951 -2.035731 -0.551875 2 6 0 0.986207 -1.329137 0.557548 3 6 0 1.413999 0.086967 0.399818 4 6 0 0.727595 0.837871 -0.684662 5 6 0 -0.266235 0.061667 -1.458261 6 6 0 -0.124534 -1.313613 -1.572142 7 1 0 2.720442 1.624107 1.101214 8 1 0 0.533261 -3.120089 -0.563873 9 1 0 1.306483 -1.849671 1.462149 10 6 0 2.364016 0.606745 1.189022 11 6 0 0.988339 2.122020 -0.971484 12 1 0 -0.849091 0.619658 -2.191735 13 1 0 -0.616117 -1.855565 -2.380632 14 1 0 0.487491 2.667448 -1.757701 15 16 0 -1.627942 0.020590 0.427170 16 8 0 -1.980579 1.391095 0.605276 17 8 0 -0.750091 -0.855118 1.219561 18 1 0 1.711224 2.720105 -0.437376 19 1 0 2.851357 0.053922 1.979357 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392872 0.000000 3 C 2.489307 1.487695 0.000000 4 C 2.883588 2.511153 1.486977 0.000000 5 C 2.418956 2.750716 2.505251 1.479408 0.000000 6 C 1.410012 2.401992 2.866588 2.478432 1.387243 7 H 4.575383 3.467679 2.135778 2.789078 4.232301 8 H 1.084438 2.161077 3.462602 3.964569 3.400397 9 H 2.167262 1.091712 2.211487 3.488092 3.828244 10 C 3.658489 2.458609 1.339980 2.498396 3.771398 11 C 4.204156 3.774710 2.490601 1.341378 2.460887 12 H 3.411228 3.837275 3.481592 2.191992 1.090440 13 H 2.164648 3.387842 3.952936 3.454920 2.156146 14 H 4.855465 4.645621 3.488866 2.134576 2.729077 15 S 3.136058 2.944917 3.042788 2.729958 2.326109 16 O 4.401689 4.025391 3.642269 3.050280 2.994084 17 O 2.482987 1.917729 2.498557 2.945476 2.871470 18 H 4.902165 4.232244 2.778966 2.138103 3.466965 19 H 4.021443 2.722715 2.135892 3.495988 4.640761 6 7 8 9 10 6 C 0.000000 7 H 4.885787 0.000000 8 H 2.170865 5.483035 0.000000 9 H 3.397365 3.767849 2.513285 0.000000 10 C 4.183859 1.081561 4.507062 2.688300 0.000000 11 C 3.660990 2.746666 5.277590 4.668846 2.975959 12 H 2.155555 4.959234 4.306570 4.908661 4.664091 13 H 1.090424 5.946763 2.494134 4.296905 5.261806 14 H 4.032102 3.774656 5.909561 5.607365 4.055985 15 S 2.835062 4.683379 3.939141 3.630414 4.106059 16 O 3.937194 4.732848 5.295006 4.694846 4.453254 17 O 2.897437 4.266751 3.155586 2.297276 3.440296 18 H 4.574777 2.141727 5.959150 4.965367 2.745469 19 H 4.831068 1.803817 4.681446 2.505555 1.080622 11 12 13 14 15 11 C 0.000000 12 H 2.668756 0.000000 13 H 4.514551 2.493329 0.000000 14 H 1.080036 2.483603 4.697195 0.000000 15 S 3.635542 2.797168 3.525265 4.031696 0.000000 16 O 3.440189 3.114266 4.617164 3.647480 1.426310 17 O 4.084871 3.717755 3.739014 4.775371 1.471520 18 H 1.079601 3.747648 5.489036 1.800987 4.380051 19 H 4.056517 5.604586 5.888890 5.136534 4.740729 16 17 18 19 16 O 0.000000 17 O 2.633804 0.000000 18 H 4.059902 4.646045 0.000000 19 H 5.198437 3.791315 3.774790 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.395646 -2.055578 0.577304 2 6 0 -0.904553 -1.391107 -0.536062 3 6 0 -1.419859 -0.003190 -0.389825 4 6 0 -0.775399 0.800971 0.682135 5 6 0 0.270284 0.097226 1.456690 6 6 0 0.216375 -1.282964 1.585586 7 1 0 -2.825091 1.440996 -1.097777 8 1 0 -0.332438 -3.137926 0.600407 9 1 0 -1.197028 -1.940378 -1.433054 10 6 0 -2.405732 0.447251 -1.177672 11 6 0 -1.114853 2.069105 0.957639 12 1 0 0.821369 0.698612 2.180361 13 1 0 0.746259 -1.784228 2.396129 14 1 0 -0.644486 2.653344 1.734748 15 16 0 1.619975 0.122038 -0.437643 16 8 0 1.884292 1.510078 -0.632177 17 8 0 0.794168 -0.815638 -1.214932 18 1 0 -1.877388 2.614722 0.422492 19 1 0 -2.862179 -0.143561 -1.958915 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2955732 1.1016638 0.9363931 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 349.5561159241 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: "\\icnas2.cc.ic.ac.uk\ksg115\Desktop\Y3 Comp Lab\Exercise 3\extra exo\extra product 2 frozen pm6 TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000573 -0.000124 0.001160 Ang= -0.15 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.953540661465E-02 A.U. after 13 cycles NFock= 12 Conv=0.34D-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 -0.000016594 -0.000004617 -0.000008218 2 6 0.000003656 0.000006682 0.000005059 3 6 0.000001362 0.000001404 -0.000002440 4 6 0.000003113 -0.000000120 0.000001114 5 6 -0.000003871 0.000015702 0.000007351 6 6 0.000001398 -0.000014872 0.000003562 7 1 0.000000083 0.000000135 0.000000374 8 1 0.000002673 -0.000000563 -0.000001664 9 1 0.000000925 -0.000000339 0.000000657 10 6 -0.000001898 0.000000926 0.000002644 11 6 0.000001200 0.000000116 -0.000002375 12 1 -0.000000642 0.000000204 -0.000000916 13 1 0.000001429 0.000000080 -0.000001065 14 1 0.000000159 0.000000011 -0.000000073 15 16 -0.000005386 0.000004593 -0.000015509 16 8 -0.000000009 -0.000000240 -0.000001000 17 8 0.000012696 -0.000009624 0.000012145 18 1 -0.000000310 0.000000473 0.000000335 19 1 0.000000017 0.000000049 0.000000019 ------------------------------------------------------------------- Cartesian Forces: Max 0.000016594 RMS 0.000005538 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000024277 RMS 0.000004579 Search for a saddle point. Step number 10 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 7 8 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05878 0.00226 0.00976 0.01055 0.01284 Eigenvalues --- 0.01675 0.01810 0.01909 0.01966 0.02061 Eigenvalues --- 0.02437 0.02910 0.04051 0.04415 0.04562 Eigenvalues --- 0.05175 0.06706 0.07860 0.08403 0.08543 Eigenvalues --- 0.08596 0.10202 0.10448 0.10684 0.10806 Eigenvalues --- 0.10916 0.13744 0.14709 0.14882 0.15765 Eigenvalues --- 0.17976 0.21018 0.26030 0.26398 0.26847 Eigenvalues --- 0.26902 0.27275 0.27933 0.28021 0.28081 Eigenvalues --- 0.31433 0.37006 0.37448 0.39381 0.45822 Eigenvalues --- 0.50333 0.57583 0.61578 0.72781 0.75616 Eigenvalues --- 0.77300 Eigenvectors required to have negative eigenvalues: R6 D28 D36 D1 R19 1 -0.77674 -0.19673 0.19224 -0.17728 0.17543 D37 D11 D4 R2 D30 1 0.16599 0.15763 -0.14212 -0.13870 -0.13107 RFO step: Lambda0=3.880292761D-09 Lambda=-1.63272148D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00039539 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63215 0.00001 0.00000 -0.00001 -0.00001 2.63214 R2 2.66454 0.00000 0.00000 0.00000 0.00000 2.66454 R3 2.04929 0.00000 0.00000 0.00000 0.00000 2.04929 R4 2.81134 0.00000 0.00000 -0.00001 -0.00001 2.81133 R5 2.06304 0.00000 0.00000 0.00000 0.00000 2.06304 R6 3.62398 -0.00001 0.00000 0.00017 0.00017 3.62415 R7 2.80998 0.00000 0.00000 -0.00001 -0.00001 2.80997 R8 2.53219 0.00000 0.00000 0.00001 0.00001 2.53220 R9 2.79568 0.00000 0.00000 0.00000 0.00000 2.79568 R10 2.53484 0.00000 0.00000 0.00000 0.00000 2.53484 R11 2.62151 0.00002 0.00000 0.00001 0.00001 2.62152 R12 2.06063 0.00000 0.00000 0.00001 0.00001 2.06064 R13 2.06060 0.00000 0.00000 0.00000 0.00000 2.06060 R14 2.04385 0.00000 0.00000 0.00000 0.00000 2.04385 R15 2.04208 0.00000 0.00000 0.00000 0.00000 2.04208 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 2.69534 0.00000 0.00000 0.00000 0.00000 2.69533 R19 2.78077 0.00001 0.00000 0.00001 0.00001 2.78078 A1 2.05871 0.00000 0.00000 0.00001 0.00001 2.05871 A2 2.11117 0.00000 0.00000 0.00000 0.00000 2.11117 A3 2.10175 0.00000 0.00000 0.00001 0.00001 2.10176 A4 2.08637 0.00000 0.00000 0.00009 0.00009 2.08646 A5 2.11137 0.00000 0.00000 -0.00002 -0.00002 2.11134 A6 1.67345 -0.00001 0.00000 -0.00004 -0.00004 1.67341 A7 2.04581 0.00000 0.00000 -0.00003 -0.00003 2.04578 A8 1.63250 0.00000 0.00000 -0.00013 -0.00013 1.63237 A9 1.66838 0.00001 0.00000 0.00005 0.00005 1.66843 A10 2.01006 0.00000 0.00000 0.00001 0.00001 2.01007 A11 2.10675 0.00000 0.00000 -0.00001 -0.00001 2.10674 A12 2.16631 0.00000 0.00000 -0.00001 -0.00001 2.16630 A13 2.01143 0.00000 0.00000 0.00000 0.00000 2.01143 A14 2.15275 0.00000 0.00000 0.00002 0.00002 2.15277 A15 2.11889 0.00000 0.00000 -0.00002 -0.00002 2.11887 A16 2.08800 0.00000 0.00000 -0.00002 -0.00002 2.08798 A17 2.02899 0.00000 0.00000 0.00000 0.00000 2.02899 A18 2.10213 0.00000 0.00000 -0.00001 -0.00001 2.10212 A19 2.08931 0.00000 0.00000 -0.00001 -0.00001 2.08930 A20 2.08355 0.00000 0.00000 0.00001 0.00001 2.08356 A21 2.10313 0.00000 0.00000 0.00000 0.00000 2.10313 A22 2.15400 0.00000 0.00000 0.00000 0.00000 2.15400 A23 2.15562 0.00000 0.00000 0.00000 0.00000 2.15561 A24 1.97357 0.00000 0.00000 0.00000 0.00000 1.97357 A25 2.15194 0.00000 0.00000 0.00000 0.00000 2.15194 A26 2.15883 0.00000 0.00000 0.00000 0.00000 2.15883 A27 1.97238 0.00000 0.00000 0.00000 0.00000 1.97238 A28 2.28111 0.00000 0.00000 0.00000 0.00000 2.28111 A29 2.09593 -0.00002 0.00000 -0.00011 -0.00011 2.09582 D1 -0.53203 0.00000 0.00000 0.00020 0.00020 -0.53183 D2 2.91655 0.00000 0.00000 0.00007 0.00007 2.91661 D3 1.16877 0.00000 0.00000 0.00004 0.00004 1.16880 D4 2.77167 0.00000 0.00000 0.00007 0.00007 2.77174 D5 -0.06293 0.00000 0.00000 -0.00006 -0.00006 -0.06300 D6 -1.81071 0.00000 0.00000 -0.00009 -0.00009 -1.81080 D7 0.02233 0.00000 0.00000 0.00001 0.00001 0.02235 D8 -2.99128 0.00000 0.00000 -0.00002 -0.00002 -2.99130 D9 3.00272 0.00000 0.00000 0.00014 0.00014 3.00287 D10 -0.01088 0.00000 0.00000 0.00011 0.00011 -0.01078 D11 0.51244 0.00000 0.00000 -0.00048 -0.00048 0.51196 D12 -2.61684 0.00000 0.00000 -0.00066 -0.00066 -2.61750 D13 -2.92480 0.00000 0.00000 -0.00035 -0.00035 -2.92515 D14 0.22910 0.00000 0.00000 -0.00053 -0.00053 0.22857 D15 -1.21199 0.00001 0.00000 -0.00037 -0.00037 -1.21235 D16 1.94192 0.00001 0.00000 -0.00054 -0.00054 1.94138 D17 -1.12044 0.00001 0.00000 0.00010 0.00010 -1.12034 D18 0.97737 0.00001 0.00000 0.00016 0.00016 0.97754 D19 3.03346 0.00000 0.00000 0.00012 0.00012 3.03358 D20 -0.01346 0.00000 0.00000 0.00053 0.00053 -0.01293 D21 -3.13905 0.00000 0.00000 0.00052 0.00052 -3.13854 D22 3.11535 0.00001 0.00000 0.00071 0.00071 3.11606 D23 -0.01025 0.00000 0.00000 0.00070 0.00070 -0.00955 D24 3.12205 0.00000 0.00000 0.00014 0.00014 3.12219 D25 -0.02165 0.00000 0.00000 0.00014 0.00014 -0.02151 D26 -0.00609 0.00000 0.00000 -0.00005 -0.00005 -0.00614 D27 3.13340 0.00000 0.00000 -0.00006 -0.00006 3.13335 D28 -0.47594 0.00000 0.00000 -0.00033 -0.00033 -0.47627 D29 3.04061 0.00000 0.00000 -0.00026 -0.00026 3.04035 D30 2.65000 0.00000 0.00000 -0.00033 -0.00033 2.64968 D31 -0.11663 0.00000 0.00000 -0.00025 -0.00025 -0.11689 D32 -3.13874 0.00000 0.00000 0.00002 0.00002 -3.13872 D33 -0.00749 0.00000 0.00000 0.00005 0.00005 -0.00744 D34 0.01980 0.00000 0.00000 0.00001 0.00001 0.01981 D35 -3.13213 0.00000 0.00000 0.00004 0.00004 -3.13210 D36 0.49152 0.00000 0.00000 0.00004 0.00004 0.49157 D37 -2.77952 0.00000 0.00000 0.00008 0.00008 -2.77944 D38 -3.04093 0.00000 0.00000 -0.00003 -0.00003 -3.04096 D39 -0.02878 0.00000 0.00000 0.00001 0.00001 -0.02877 D40 -1.84488 0.00000 0.00000 -0.00015 -0.00015 -1.84503 Item Value Threshold Converged? Maximum Force 0.000024 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.001133 0.001800 YES RMS Displacement 0.000395 0.001200 YES Predicted change in Energy=-6.223478D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3929 -DE/DX = 0.0 ! ! R2 R(1,6) 1.41 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0844 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4877 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0917 -DE/DX = 0.0 ! ! R6 R(2,17) 1.9177 -DE/DX = 0.0 ! ! R7 R(3,4) 1.487 -DE/DX = 0.0 ! ! R8 R(3,10) 1.34 -DE/DX = 0.0 ! ! R9 R(4,5) 1.4794 -DE/DX = 0.0 ! ! R10 R(4,11) 1.3414 -DE/DX = 0.0 ! ! R11 R(5,6) 1.3872 -DE/DX = 0.0 ! ! R12 R(5,12) 1.0904 -DE/DX = 0.0 ! ! R13 R(6,13) 1.0904 -DE/DX = 0.0 ! ! R14 R(7,10) 1.0816 -DE/DX = 0.0 ! ! R15 R(10,19) 1.0806 -DE/DX = 0.0 ! ! R16 R(11,14) 1.08 -DE/DX = 0.0 ! ! R17 R(11,18) 1.0796 -DE/DX = 0.0 ! ! R18 R(15,16) 1.4263 -DE/DX = 0.0 ! ! R19 R(15,17) 1.4715 -DE/DX = 0.0 ! ! A1 A(2,1,6) 117.9551 -DE/DX = 0.0 ! ! A2 A(2,1,8) 120.9612 -DE/DX = 0.0 ! ! A3 A(6,1,8) 120.4216 -DE/DX = 0.0 ! ! A4 A(1,2,3) 119.5405 -DE/DX = 0.0 ! ! A5 A(1,2,9) 120.9724 -DE/DX = 0.0 ! ! A6 A(1,2,17) 95.8816 -DE/DX = 0.0 ! ! A7 A(3,2,9) 117.2164 -DE/DX = 0.0 ! ! A8 A(3,2,17) 93.5354 -DE/DX = 0.0 ! ! A9 A(9,2,17) 95.5912 -DE/DX = 0.0 ! ! A10 A(2,3,4) 115.1679 -DE/DX = 0.0 ! ! A11 A(2,3,10) 120.7077 -DE/DX = 0.0 ! ! A12 A(4,3,10) 124.1203 -DE/DX = 0.0 ! ! A13 A(3,4,5) 115.2466 -DE/DX = 0.0 ! ! A14 A(3,4,11) 123.3437 -DE/DX = 0.0 ! ! A15 A(5,4,11) 121.4033 -DE/DX = 0.0 ! ! A16 A(4,5,6) 119.6338 -DE/DX = 0.0 ! ! A17 A(4,5,12) 116.2523 -DE/DX = 0.0 ! ! A18 A(6,5,12) 120.4429 -DE/DX = 0.0 ! ! A19 A(1,6,5) 119.7085 -DE/DX = 0.0 ! ! A20 A(1,6,13) 119.3787 -DE/DX = 0.0 ! ! A21 A(5,6,13) 120.5002 -DE/DX = 0.0 ! ! A22 A(3,10,7) 123.4151 -DE/DX = 0.0 ! ! A23 A(3,10,19) 123.5077 -DE/DX = 0.0 ! ! A24 A(7,10,19) 113.0771 -DE/DX = 0.0 ! ! A25 A(4,11,14) 123.2968 -DE/DX = 0.0 ! ! A26 A(4,11,18) 123.6917 -DE/DX = 0.0 ! ! A27 A(14,11,18) 113.0092 -DE/DX = 0.0 ! ! A28 A(16,15,17) 130.698 -DE/DX = 0.0 ! ! A29 A(2,17,15) 120.088 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -30.4831 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) 167.1059 -DE/DX = 0.0 ! ! D3 D(6,1,2,17) 66.9654 -DE/DX = 0.0 ! ! D4 D(8,1,2,3) 158.8052 -DE/DX = 0.0 ! ! D5 D(8,1,2,9) -3.6057 -DE/DX = 0.0 ! ! D6 D(8,1,2,17) -103.7463 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) 1.2795 -DE/DX = 0.0 ! ! D8 D(2,1,6,13) -171.3875 -DE/DX = 0.0 ! ! D9 D(8,1,6,5) 172.0433 -DE/DX = 0.0 ! ! D10 D(8,1,6,13) -0.6236 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) 29.3605 -DE/DX = 0.0 ! ! D12 D(1,2,3,10) -149.9341 -DE/DX = 0.0 ! ! D13 D(9,2,3,4) -167.5788 -DE/DX = 0.0 ! ! D14 D(9,2,3,10) 13.1267 -DE/DX = 0.0 ! ! D15 D(17,2,3,4) -69.4416 -DE/DX = 0.0 ! ! D16 D(17,2,3,10) 111.2638 -DE/DX = 0.0 ! ! D17 D(1,2,17,15) -64.1964 -DE/DX = 0.0 ! ! D18 D(3,2,17,15) 55.9995 -DE/DX = 0.0 ! ! D19 D(9,2,17,15) 173.8044 -DE/DX = 0.0 ! ! D20 D(2,3,4,5) -0.7709 -DE/DX = 0.0 ! ! D21 D(2,3,4,11) -179.8546 -DE/DX = 0.0 ! ! D22 D(10,3,4,5) 178.4964 -DE/DX = 0.0 ! ! D23 D(10,3,4,11) -0.5872 -DE/DX = 0.0 ! ! D24 D(2,3,10,7) 178.8801 -DE/DX = 0.0 ! ! D25 D(2,3,10,19) -1.2405 -DE/DX = 0.0 ! ! D26 D(4,3,10,7) -0.3487 -DE/DX = 0.0 ! ! D27 D(4,3,10,19) 179.5307 -DE/DX = 0.0 ! ! D28 D(3,4,5,6) -27.2691 -DE/DX = 0.0 ! ! D29 D(3,4,5,12) 174.2143 -DE/DX = 0.0 ! ! D30 D(11,4,5,6) 151.8339 -DE/DX = 0.0 ! ! D31 D(11,4,5,12) -6.6826 -DE/DX = 0.0 ! ! D32 D(3,4,11,14) -179.8364 -DE/DX = 0.0 ! ! D33 D(3,4,11,18) -0.4291 -DE/DX = 0.0 ! ! D34 D(5,4,11,14) 1.1347 -DE/DX = 0.0 ! ! D35 D(5,4,11,18) -179.458 -DE/DX = 0.0 ! ! D36 D(4,5,6,1) 28.1621 -DE/DX = 0.0 ! ! D37 D(4,5,6,13) -159.2546 -DE/DX = 0.0 ! ! D38 D(12,5,6,1) -174.2324 -DE/DX = 0.0 ! ! D39 D(12,5,6,13) -1.6491 -DE/DX = 0.0 ! ! D40 D(16,15,17,2) -105.704 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.527951 -2.035731 -0.551875 2 6 0 0.986207 -1.329137 0.557548 3 6 0 1.413999 0.086967 0.399818 4 6 0 0.727595 0.837871 -0.684662 5 6 0 -0.266235 0.061667 -1.458261 6 6 0 -0.124534 -1.313613 -1.572142 7 1 0 2.720442 1.624107 1.101214 8 1 0 0.533261 -3.120089 -0.563873 9 1 0 1.306483 -1.849671 1.462149 10 6 0 2.364016 0.606745 1.189022 11 6 0 0.988339 2.122020 -0.971484 12 1 0 -0.849091 0.619658 -2.191735 13 1 0 -0.616117 -1.855565 -2.380632 14 1 0 0.487491 2.667448 -1.757701 15 16 0 -1.627942 0.020590 0.427170 16 8 0 -1.980579 1.391095 0.605276 17 8 0 -0.750091 -0.855118 1.219561 18 1 0 1.711224 2.720105 -0.437376 19 1 0 2.851357 0.053922 1.979357 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392872 0.000000 3 C 2.489307 1.487695 0.000000 4 C 2.883588 2.511153 1.486977 0.000000 5 C 2.418956 2.750716 2.505251 1.479408 0.000000 6 C 1.410012 2.401992 2.866588 2.478432 1.387243 7 H 4.575383 3.467679 2.135778 2.789078 4.232301 8 H 1.084438 2.161077 3.462602 3.964569 3.400397 9 H 2.167262 1.091712 2.211487 3.488092 3.828244 10 C 3.658489 2.458609 1.339980 2.498396 3.771398 11 C 4.204156 3.774710 2.490601 1.341378 2.460887 12 H 3.411228 3.837275 3.481592 2.191992 1.090440 13 H 2.164648 3.387842 3.952936 3.454920 2.156146 14 H 4.855465 4.645621 3.488866 2.134576 2.729077 15 S 3.136058 2.944917 3.042788 2.729958 2.326109 16 O 4.401689 4.025391 3.642269 3.050280 2.994084 17 O 2.482987 1.917729 2.498557 2.945476 2.871470 18 H 4.902165 4.232244 2.778966 2.138103 3.466965 19 H 4.021443 2.722715 2.135892 3.495988 4.640761 6 7 8 9 10 6 C 0.000000 7 H 4.885787 0.000000 8 H 2.170865 5.483035 0.000000 9 H 3.397365 3.767849 2.513285 0.000000 10 C 4.183859 1.081561 4.507062 2.688300 0.000000 11 C 3.660990 2.746666 5.277590 4.668846 2.975959 12 H 2.155555 4.959234 4.306570 4.908661 4.664091 13 H 1.090424 5.946763 2.494134 4.296905 5.261806 14 H 4.032102 3.774656 5.909561 5.607365 4.055985 15 S 2.835062 4.683379 3.939141 3.630414 4.106059 16 O 3.937194 4.732848 5.295006 4.694846 4.453254 17 O 2.897437 4.266751 3.155586 2.297276 3.440296 18 H 4.574777 2.141727 5.959150 4.965367 2.745469 19 H 4.831068 1.803817 4.681446 2.505555 1.080622 11 12 13 14 15 11 C 0.000000 12 H 2.668756 0.000000 13 H 4.514551 2.493329 0.000000 14 H 1.080036 2.483603 4.697195 0.000000 15 S 3.635542 2.797168 3.525265 4.031696 0.000000 16 O 3.440189 3.114266 4.617164 3.647480 1.426310 17 O 4.084871 3.717755 3.739014 4.775371 1.471520 18 H 1.079601 3.747648 5.489036 1.800987 4.380051 19 H 4.056517 5.604586 5.888890 5.136534 4.740729 16 17 18 19 16 O 0.000000 17 O 2.633804 0.000000 18 H 4.059902 4.646045 0.000000 19 H 5.198437 3.791315 3.774790 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.395646 -2.055578 0.577304 2 6 0 -0.904553 -1.391107 -0.536062 3 6 0 -1.419859 -0.003190 -0.389825 4 6 0 -0.775399 0.800971 0.682135 5 6 0 0.270284 0.097226 1.456690 6 6 0 0.216375 -1.282964 1.585586 7 1 0 -2.825091 1.440996 -1.097777 8 1 0 -0.332438 -3.137926 0.600407 9 1 0 -1.197028 -1.940378 -1.433054 10 6 0 -2.405732 0.447251 -1.177672 11 6 0 -1.114853 2.069105 0.957639 12 1 0 0.821369 0.698612 2.180361 13 1 0 0.746259 -1.784228 2.396129 14 1 0 -0.644486 2.653344 1.734748 15 16 0 1.619975 0.122038 -0.437643 16 8 0 1.884292 1.510078 -0.632177 17 8 0 0.794168 -0.815638 -1.214932 18 1 0 -1.877388 2.614722 0.422492 19 1 0 -2.862179 -0.143561 -1.958915 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2955732 1.1016638 0.9363931 ********************************************************************** 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 -- -1.16842 -1.10720 -1.07132 -1.01435 -0.99006 Alpha occ. eigenvalues -- -0.89902 -0.84810 -0.77212 -0.74856 -0.71658 Alpha occ. eigenvalues -- -0.63357 -0.60732 -0.60121 -0.58670 -0.54655 Alpha occ. eigenvalues -- -0.53933 -0.52506 -0.51867 -0.51034 -0.49099 Alpha occ. eigenvalues -- -0.47189 -0.45400 -0.44349 -0.43331 -0.42619 Alpha occ. eigenvalues -- -0.40267 -0.36911 -0.35011 -0.30768 Alpha virt. eigenvalues -- -0.03076 -0.01505 0.02235 0.02840 0.04470 Alpha virt. eigenvalues -- 0.08418 0.10159 0.13394 0.13874 0.15208 Alpha virt. eigenvalues -- 0.16634 0.17305 0.18841 0.19594 0.20803 Alpha virt. eigenvalues -- 0.20987 0.21169 0.21469 0.21974 0.22278 Alpha virt. eigenvalues -- 0.22701 0.22842 0.23895 0.27504 0.28503 Alpha virt. eigenvalues -- 0.29042 0.29771 0.32659 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16842 -1.10720 -1.07132 -1.01435 -0.99006 1 1 C 1S 0.07803 -0.28540 -0.14949 0.33857 0.18676 2 1PX 0.00908 -0.00764 0.01280 0.05068 -0.06063 3 1PY 0.04381 -0.11362 -0.05614 0.06449 0.01348 4 1PZ -0.00471 0.01954 -0.00359 0.05451 -0.11477 5 2 C 1S 0.08534 -0.30689 -0.16309 0.07355 0.37935 6 1PX 0.02480 -0.03352 0.03789 0.08465 -0.03944 7 1PY 0.03187 -0.05137 -0.02830 -0.11769 0.01503 8 1PZ 0.02667 -0.07936 -0.05414 0.10503 0.00062 9 3 C 1S 0.09643 -0.29669 -0.24435 -0.34321 0.25808 10 1PX 0.03862 -0.04824 0.00090 0.09981 -0.08193 11 1PY -0.00443 0.03582 -0.00902 -0.13133 -0.13765 12 1PZ 0.01846 -0.03498 -0.02842 0.05440 -0.14810 13 4 C 1S 0.12208 -0.26228 -0.25377 -0.26373 -0.35629 14 1PX 0.03357 -0.00488 0.00989 0.11108 -0.06807 15 1PY -0.03010 0.07159 0.01765 -0.11344 -0.12595 16 1PZ -0.01255 0.01807 0.00649 0.07666 -0.13450 17 5 C 1S 0.13612 -0.25189 -0.18787 0.16742 -0.33904 18 1PX -0.00152 0.06308 0.05364 0.03928 0.04862 19 1PY -0.01137 0.07120 0.01114 -0.16977 -0.05829 20 1PZ -0.05514 0.04925 0.02277 0.03357 0.00314 21 6 C 1S 0.09749 -0.28302 -0.16297 0.39602 -0.11300 22 1PX -0.00427 0.03992 0.03122 -0.01927 -0.03171 23 1PY 0.03262 -0.04339 -0.03447 -0.00730 -0.12224 24 1PZ -0.03771 0.08730 0.03378 -0.06432 -0.04833 25 7 H 1S 0.00938 -0.04275 -0.05452 -0.15693 0.07424 26 8 H 1S 0.01823 -0.08181 -0.04336 0.12602 0.07646 27 9 H 1S 0.02076 -0.09668 -0.05227 0.00666 0.17539 28 10 C 1S 0.02795 -0.12917 -0.14402 -0.36937 0.27124 29 1PX 0.01888 -0.05784 -0.04952 -0.08638 0.05892 30 1PY -0.00559 0.02882 0.01941 0.01333 -0.08020 31 1PZ 0.01251 -0.04587 -0.04693 -0.07867 0.02171 32 11 C 1S 0.04181 -0.10381 -0.14568 -0.28329 -0.36013 33 1PX 0.01339 -0.01269 -0.01483 0.00358 -0.05863 34 1PY -0.02799 0.06515 0.07024 0.08499 0.10819 35 1PZ -0.00763 0.01554 0.01748 0.04933 -0.00810 36 12 H 1S 0.04511 -0.06916 -0.06749 0.04974 -0.16008 37 13 H 1S 0.02571 -0.08306 -0.04977 0.15432 -0.04956 38 14 H 1S 0.01455 -0.03216 -0.04942 -0.09149 -0.15499 39 15 S 1S 0.61124 0.09345 0.11894 -0.00070 -0.01374 40 1PX -0.10420 0.14139 -0.14549 0.02206 0.02978 41 1PY 0.13469 0.27096 -0.30277 0.02925 0.03418 42 1PZ -0.12864 -0.01756 -0.14968 0.05174 -0.03987 43 1D 0 -0.03979 -0.02147 0.01107 -0.00167 -0.00920 44 1D+1 0.02007 -0.00941 0.03638 -0.00886 0.00191 45 1D-1 0.01504 -0.02116 0.04633 -0.00977 -0.00683 46 1D+2 -0.05942 -0.04308 0.01945 -0.00414 -0.00795 47 1D-2 0.05845 0.00229 0.02861 -0.00222 0.00452 48 16 O 1S 0.47367 0.42967 -0.33873 0.05216 0.09467 49 1PX -0.07205 -0.01598 0.00635 0.00252 0.00486 50 1PY -0.25709 -0.15232 0.07579 -0.01190 -0.02037 51 1PZ 0.02069 0.02007 -0.03885 0.01026 -0.00906 52 17 O 1S 0.37406 -0.27276 0.59726 -0.10081 0.01972 53 1PX 0.09401 0.01975 0.13308 -0.02330 -0.05902 54 1PY 0.16050 -0.01288 0.12024 -0.03724 -0.02313 55 1PZ 0.11542 -0.08211 0.09267 0.00980 0.00277 56 18 H 1S 0.01222 -0.03655 -0.05409 -0.13038 -0.11567 57 19 H 1S 0.00801 -0.04389 -0.04803 -0.13012 0.12841 6 7 8 9 10 O O O O O Eigenvalues -- -0.89902 -0.84810 -0.77212 -0.74856 -0.71658 1 1 C 1S -0.24211 0.32346 -0.10591 0.11438 -0.23694 2 1PX 0.09566 0.09877 -0.06960 -0.05360 0.02414 3 1PY 0.02688 -0.08065 -0.00923 -0.05515 0.13167 4 1PZ 0.19832 0.16182 -0.17869 -0.08844 0.07241 5 2 C 1S -0.33548 -0.18358 0.25066 0.03594 0.13539 6 1PX -0.05830 0.05443 -0.02307 -0.03280 -0.13159 7 1PY 0.12475 -0.14172 -0.12680 -0.11892 0.20574 8 1PZ -0.05985 0.06648 -0.16674 0.07624 -0.11322 9 3 C 1S 0.11452 -0.15044 -0.23552 -0.10152 0.18764 10 1PX -0.15814 -0.17223 -0.10663 -0.04916 0.04389 11 1PY 0.10563 0.14111 -0.17713 -0.00797 -0.17909 12 1PZ -0.11519 -0.08497 -0.21659 -0.03613 -0.06276 13 4 C 1S -0.14364 -0.12558 -0.21660 -0.03479 -0.20507 14 1PX 0.04399 -0.13557 0.14336 0.08782 -0.13440 15 1PY -0.15780 0.24451 0.14881 0.02409 0.07258 16 1PZ -0.02105 0.00189 0.22548 0.04803 -0.10418 17 5 C 1S 0.26470 -0.26042 0.27558 0.04587 -0.13656 18 1PX 0.06607 0.04448 0.12064 0.06012 0.12132 19 1PY -0.15828 -0.10309 0.05329 0.10340 -0.22560 20 1PZ 0.07082 0.06082 0.16307 -0.06810 0.08530 21 6 C 1S 0.29884 0.26216 -0.04294 -0.15155 0.21145 22 1PX 0.07650 -0.01664 0.08203 -0.01036 0.11089 23 1PY 0.13486 -0.25074 0.19084 0.00728 0.01518 24 1PZ 0.09300 -0.02096 0.09142 -0.08063 0.13662 25 7 H 1S 0.16069 0.17271 0.08386 0.07087 -0.19840 26 8 H 1S -0.11856 0.19703 -0.04711 0.08134 -0.18728 27 9 H 1S -0.14883 -0.07830 0.24035 0.01713 0.07501 28 10 C 1S 0.37687 0.25394 0.17506 0.10573 -0.22436 29 1PX 0.01631 -0.06089 -0.11034 -0.06742 0.15783 30 1PY -0.00807 0.06979 -0.04447 0.01531 -0.12663 31 1PZ 0.01199 -0.02087 -0.14248 -0.05516 0.09107 32 11 C 1S -0.31328 0.32635 0.18663 -0.00414 0.24493 33 1PX -0.01841 -0.05534 0.03913 0.02800 -0.09291 34 1PY 0.03383 0.06704 0.13312 0.01892 0.20270 35 1PZ 0.00025 -0.01791 0.10701 0.02077 0.00343 36 12 H 1S 0.11423 -0.11201 0.24348 0.04739 -0.06641 37 13 H 1S 0.15837 0.17142 -0.00708 -0.11080 0.18938 38 14 H 1S -0.13800 0.15017 0.18449 0.01925 0.16159 39 15 S 1S 0.04864 -0.00907 -0.07800 0.48625 0.16510 40 1PX -0.00663 0.04606 0.00325 -0.00175 0.02101 41 1PY -0.02472 -0.02008 0.01872 -0.05946 -0.01557 42 1PZ 0.02889 -0.06763 0.04456 0.06961 -0.00788 43 1D 0 0.00809 -0.00215 0.00032 0.00771 0.00094 44 1D+1 -0.00058 0.00781 -0.00486 -0.00258 0.00357 45 1D-1 0.00381 0.00578 -0.00430 0.00638 -0.00474 46 1D+2 0.00293 -0.01170 -0.00243 0.00997 0.00393 47 1D-2 -0.00062 0.00759 -0.00102 -0.00608 0.00178 48 16 O 1S -0.05659 0.04158 0.08330 -0.46896 -0.14907 49 1PX 0.00089 0.01635 0.00750 -0.04850 -0.00605 50 1PY -0.00396 -0.00395 0.03592 -0.22334 -0.09509 51 1PZ 0.00641 -0.01891 0.01488 0.05224 0.00175 52 17 O 1S -0.05034 0.05063 0.13606 -0.46261 -0.15587 53 1PX 0.06771 0.08125 -0.09731 0.18374 0.01982 54 1PY 0.04200 -0.00065 -0.08558 0.16076 0.08154 55 1PZ -0.00740 -0.02127 -0.03071 0.16083 0.04599 56 18 H 1S -0.12191 0.20298 0.08704 -0.00997 0.20651 57 19 H 1S 0.16672 0.11898 0.18435 0.08560 -0.14789 11 12 13 14 15 O O O O O Eigenvalues -- -0.63357 -0.60732 -0.60121 -0.58670 -0.54655 1 1 C 1S -0.05134 -0.05354 0.17598 -0.04427 -0.02459 2 1PX -0.00520 -0.04670 -0.10303 -0.22706 -0.02617 3 1PY 0.37516 -0.04612 -0.13165 0.11053 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0.01883 44 1D+1 -0.00693 -0.00165 -0.01650 -0.00017 -0.00071 45 1D-1 0.03850 0.01421 0.04613 0.00329 0.00692 46 1D+2 -0.01762 -0.01373 -0.01090 0.00043 0.02014 47 1D-2 0.04274 0.02791 0.04999 0.00844 0.00590 48 16 O 1S 0.15553 -0.02212 0.11523 0.02896 0.04481 49 1PX 0.18879 0.15479 0.36821 0.03603 0.13914 50 1PY 0.18111 -0.07435 0.10690 0.03688 0.07084 51 1PZ 0.18311 0.09325 0.19434 -0.02583 -0.06810 52 17 O 1S -0.03157 0.06165 0.01908 -0.03928 -0.03521 53 1PX 0.14937 0.02159 0.22487 0.03971 0.08638 54 1PY -0.22508 -0.11533 -0.27644 -0.01787 0.03494 55 1PZ 0.30932 0.03257 0.14431 0.08264 -0.03471 56 18 H 1S -0.17434 -0.02114 0.11512 -0.22605 0.19408 57 19 H 1S -0.01995 0.09422 0.10277 -0.31304 -0.16073 21 22 23 24 25 O O O O O Eigenvalues -- -0.47189 -0.45400 -0.44349 -0.43331 -0.42619 1 1 C 1S -0.01392 0.02477 -0.02007 0.01440 0.01777 2 1PX -0.23391 -0.00034 0.00242 -0.17031 -0.02154 3 1PY 0.03512 -0.27155 -0.10119 -0.00919 0.15166 4 1PZ 0.11079 0.14517 -0.05699 -0.13814 0.06837 5 2 C 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0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.843403 Mulliken charges: 1 1 C -0.339813 2 C 0.122776 3 C -0.021827 4 C 0.069543 5 C -0.345815 6 C -0.005653 7 H 0.161128 8 H 0.166725 9 H 0.143175 10 C -0.319907 11 C -0.357995 12 H 0.167762 13 H 0.136604 14 H 0.161017 15 S 1.169943 16 O -0.612406 17 O -0.610806 18 H 0.158951 19 H 0.156597 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.173089 2 C 0.265952 3 C -0.021827 4 C 0.069543 5 C -0.178052 6 C 0.130951 10 C -0.002182 11 C -0.038028 15 S 1.169943 16 O -0.612406 17 O -0.610806 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.6163 Y= -1.0775 Z= 1.4838 Tot= 1.9345 N-N= 3.495561159241D+02 E-N=-6.274459704223D+02 KE=-3.453934369129D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.168417 -0.927402 2 O -1.107201 -1.027365 3 O -1.071317 -0.931060 4 O -1.014348 -1.021956 5 O -0.990057 -1.003304 6 O -0.899024 -0.909159 7 O -0.848096 -0.862476 8 O -0.772122 -0.773495 9 O -0.748558 -0.638220 10 O -0.716582 -0.719274 11 O -0.633575 -0.629357 12 O -0.607322 -0.580563 13 O -0.601210 -0.604201 14 O -0.586704 -0.497833 15 O -0.546550 -0.405676 16 O -0.539333 -0.464961 17 O -0.525062 -0.511776 18 O -0.518668 -0.434569 19 O -0.510340 -0.528884 20 O -0.490991 -0.485144 21 O -0.471886 -0.380366 22 O -0.453999 -0.435108 23 O -0.443491 -0.394728 24 O -0.433306 -0.382361 25 O -0.426189 -0.355262 26 O -0.402675 -0.386119 27 O -0.369111 -0.361207 28 O -0.350111 -0.281330 29 O -0.307682 -0.336515 30 V -0.030761 -0.281986 31 V -0.015052 -0.177741 32 V 0.022346 -0.140875 33 V 0.028401 -0.244967 34 V 0.044696 -0.247380 35 V 0.084176 -0.212001 36 V 0.101587 -0.068028 37 V 0.133937 -0.221183 38 V 0.138738 -0.224535 39 V 0.152076 -0.239693 40 V 0.166337 -0.180798 41 V 0.173055 -0.214225 42 V 0.188413 -0.249076 43 V 0.195941 -0.212900 44 V 0.208033 -0.210119 45 V 0.209868 -0.233968 46 V 0.211693 -0.217189 47 V 0.214691 -0.225425 48 V 0.219742 -0.241877 49 V 0.222782 -0.243508 50 V 0.227008 -0.244668 51 V 0.228419 -0.232250 52 V 0.238946 -0.253145 53 V 0.275042 -0.067951 54 V 0.285026 -0.126672 55 V 0.290425 -0.107164 56 V 0.297709 -0.108778 57 V 0.326588 -0.045362 Total kinetic energy from orbitals=-3.453934369129D+01 1|1| IMPERIAL COLLEGE-CHWS-286|FTS|RPM6|ZDO|C8H8O2S1|KSG115|14-Dec-201 7|0||# opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity gfprint inte gral=grid=ultrafine pop=full||Title Card Required||0,1|C,0.527951438,- 2.0357311738,-0.5518754686|C,0.9862072806,-1.3291374778,0.5575481221|C ,1.413998984,0.0869672633,0.3998175316|C,0.727595497,0.8378706689,-0.6 846617687|C,-0.2662351988,0.061667161,-1.4582612491|C,-0.1245336189,-1 .3136127549,-1.5721415419|H,2.7204419662,1.6241068974,1.1012139072|H,0 .5332608715,-3.1200894236,-0.5638734144|H,1.3064827605,-1.8496712136,1 .4621490724|C,2.3640160009,0.6067454849,1.1890221345|C,0.9883391348,2. 1220204912,-0.9714839411|H,-0.8490913736,0.6196579565,-2.1917349649|H, -0.6161174351,-1.8555652558,-2.3806316912|H,0.4874914662,2.6674477196, -1.7577014716|S,-1.6279415541,0.0205901069,0.4271695704|O,-1.980579475 8,1.3910954392,0.6052759429|O,-0.7500906634,-0.8551183857,1.2195605584 |H,1.7112238448,2.7201054584,-0.4373762683|H,2.8513570751,0.0539220379 ,1.9793569404||Version=EM64W-G09RevD.01|State=1-A|HF=0.0095354|RMSD=3. 381e-009|RMSF=5.538e-006|Dipole=0.2727604,-0.4136958,-0.5776948|PG=C01 [X(C8H8O2S1)]||@ There ain't no surer way to find out whether you like people or hate them than to travel with them. -- Mark Twain Job cpu time: 0 days 0 hours 0 minutes 29.0 seconds. File lengths (MBytes): RWF= 29 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Dec 14 16:28:25 2017. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,24=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: "\\icnas2.cc.ic.ac.uk\ksg115\Desktop\Y3 Comp Lab\Exercise 3\extra exo\extra product 2 frozen pm6 TS.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.527951438,-2.0357311738,-0.5518754686 C,0,0.9862072806,-1.3291374778,0.5575481221 C,0,1.413998984,0.0869672633,0.3998175316 C,0,0.727595497,0.8378706689,-0.6846617687 C,0,-0.2662351988,0.061667161,-1.4582612491 C,0,-0.1245336189,-1.3136127549,-1.5721415419 H,0,2.7204419662,1.6241068974,1.1012139072 H,0,0.5332608715,-3.1200894236,-0.5638734144 H,0,1.3064827605,-1.8496712136,1.4621490724 C,0,2.3640160009,0.6067454849,1.1890221345 C,0,0.9883391348,2.1220204912,-0.9714839411 H,0,-0.8490913736,0.6196579565,-2.1917349649 H,0,-0.6161174351,-1.8555652558,-2.3806316912 H,0,0.4874914662,2.6674477196,-1.7577014716 S,0,-1.6279415541,0.0205901069,0.4271695704 O,0,-1.9805794758,1.3910954392,0.6052759429 O,0,-0.7500906634,-0.8551183857,1.2195605584 H,0,1.7112238448,2.7201054584,-0.4373762683 H,0,2.8513570751,0.0539220379,1.9793569404 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3929 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.41 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.0844 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4877 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.0917 calculate D2E/DX2 analytically ! ! R6 R(2,17) 1.9177 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.487 calculate D2E/DX2 analytically ! ! R8 R(3,10) 1.34 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.4794 calculate D2E/DX2 analytically ! ! R10 R(4,11) 1.3414 calculate D2E/DX2 analytically ! ! R11 R(5,6) 1.3872 calculate D2E/DX2 analytically ! ! R12 R(5,12) 1.0904 calculate D2E/DX2 analytically ! ! R13 R(6,13) 1.0904 calculate D2E/DX2 analytically ! ! R14 R(7,10) 1.0816 calculate D2E/DX2 analytically ! ! R15 R(10,19) 1.0806 calculate D2E/DX2 analytically ! ! R16 R(11,14) 1.08 calculate D2E/DX2 analytically ! ! R17 R(11,18) 1.0796 calculate D2E/DX2 analytically ! ! R18 R(15,16) 1.4263 calculate D2E/DX2 analytically ! ! R19 R(15,17) 1.4715 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 117.9551 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 120.9612 calculate D2E/DX2 analytically ! ! A3 A(6,1,8) 120.4216 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 119.5405 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 120.9724 calculate D2E/DX2 analytically ! ! A6 A(1,2,17) 95.8816 calculate D2E/DX2 analytically ! ! A7 A(3,2,9) 117.2164 calculate D2E/DX2 analytically ! ! A8 A(3,2,17) 93.5354 calculate D2E/DX2 analytically ! ! A9 A(9,2,17) 95.5912 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 115.1679 calculate D2E/DX2 analytically ! ! A11 A(2,3,10) 120.7077 calculate D2E/DX2 analytically ! ! A12 A(4,3,10) 124.1203 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 115.2466 calculate D2E/DX2 analytically ! ! A14 A(3,4,11) 123.3437 calculate D2E/DX2 analytically ! ! A15 A(5,4,11) 121.4033 calculate D2E/DX2 analytically ! ! A16 A(4,5,6) 119.6338 calculate D2E/DX2 analytically ! ! A17 A(4,5,12) 116.2523 calculate D2E/DX2 analytically ! ! A18 A(6,5,12) 120.4429 calculate D2E/DX2 analytically ! ! A19 A(1,6,5) 119.7085 calculate D2E/DX2 analytically ! ! A20 A(1,6,13) 119.3787 calculate D2E/DX2 analytically ! ! A21 A(5,6,13) 120.5002 calculate D2E/DX2 analytically ! ! A22 A(3,10,7) 123.4151 calculate D2E/DX2 analytically ! ! A23 A(3,10,19) 123.5077 calculate D2E/DX2 analytically ! ! A24 A(7,10,19) 113.0771 calculate D2E/DX2 analytically ! ! A25 A(4,11,14) 123.2968 calculate D2E/DX2 analytically ! ! A26 A(4,11,18) 123.6917 calculate D2E/DX2 analytically ! ! A27 A(14,11,18) 113.0092 calculate D2E/DX2 analytically ! ! A28 A(16,15,17) 130.698 calculate D2E/DX2 analytically ! ! A29 A(2,17,15) 120.088 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -30.4831 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,9) 167.1059 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,17) 66.9654 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,3) 158.8052 calculate D2E/DX2 analytically ! ! D5 D(8,1,2,9) -3.6057 calculate D2E/DX2 analytically ! ! D6 D(8,1,2,17) -103.7463 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) 1.2795 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,13) -171.3875 calculate D2E/DX2 analytically ! ! D9 D(8,1,6,5) 172.0433 calculate D2E/DX2 analytically ! ! D10 D(8,1,6,13) -0.6236 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,4) 29.3605 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,10) -149.9341 calculate D2E/DX2 analytically ! ! D13 D(9,2,3,4) -167.5788 calculate D2E/DX2 analytically ! ! D14 D(9,2,3,10) 13.1267 calculate D2E/DX2 analytically ! ! D15 D(17,2,3,4) -69.4416 calculate D2E/DX2 analytically ! ! D16 D(17,2,3,10) 111.2638 calculate D2E/DX2 analytically ! ! D17 D(1,2,17,15) -64.1964 calculate D2E/DX2 analytically ! ! D18 D(3,2,17,15) 55.9995 calculate D2E/DX2 analytically ! ! D19 D(9,2,17,15) 173.8044 calculate D2E/DX2 analytically ! ! D20 D(2,3,4,5) -0.7709 calculate D2E/DX2 analytically ! ! D21 D(2,3,4,11) -179.8546 calculate D2E/DX2 analytically ! ! D22 D(10,3,4,5) 178.4964 calculate D2E/DX2 analytically ! ! D23 D(10,3,4,11) -0.5872 calculate D2E/DX2 analytically ! ! D24 D(2,3,10,7) 178.8801 calculate D2E/DX2 analytically ! ! D25 D(2,3,10,19) -1.2405 calculate D2E/DX2 analytically ! ! D26 D(4,3,10,7) -0.3487 calculate D2E/DX2 analytically ! ! D27 D(4,3,10,19) 179.5307 calculate D2E/DX2 analytically ! ! D28 D(3,4,5,6) -27.2691 calculate D2E/DX2 analytically ! ! D29 D(3,4,5,12) 174.2143 calculate D2E/DX2 analytically ! ! D30 D(11,4,5,6) 151.8339 calculate D2E/DX2 analytically ! ! D31 D(11,4,5,12) -6.6826 calculate D2E/DX2 analytically ! ! D32 D(3,4,11,14) -179.8364 calculate D2E/DX2 analytically ! ! D33 D(3,4,11,18) -0.4291 calculate D2E/DX2 analytically ! ! D34 D(5,4,11,14) 1.1347 calculate D2E/DX2 analytically ! ! D35 D(5,4,11,18) -179.458 calculate D2E/DX2 analytically ! ! D36 D(4,5,6,1) 28.1621 calculate D2E/DX2 analytically ! ! D37 D(4,5,6,13) -159.2546 calculate D2E/DX2 analytically ! ! D38 D(12,5,6,1) -174.2324 calculate D2E/DX2 analytically ! ! D39 D(12,5,6,13) -1.6491 calculate D2E/DX2 analytically ! ! D40 D(16,15,17,2) -105.704 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.527951 -2.035731 -0.551875 2 6 0 0.986207 -1.329137 0.557548 3 6 0 1.413999 0.086967 0.399818 4 6 0 0.727595 0.837871 -0.684662 5 6 0 -0.266235 0.061667 -1.458261 6 6 0 -0.124534 -1.313613 -1.572142 7 1 0 2.720442 1.624107 1.101214 8 1 0 0.533261 -3.120089 -0.563873 9 1 0 1.306483 -1.849671 1.462149 10 6 0 2.364016 0.606745 1.189022 11 6 0 0.988339 2.122020 -0.971484 12 1 0 -0.849091 0.619658 -2.191735 13 1 0 -0.616117 -1.855565 -2.380632 14 1 0 0.487491 2.667448 -1.757701 15 16 0 -1.627942 0.020590 0.427170 16 8 0 -1.980579 1.391095 0.605276 17 8 0 -0.750091 -0.855118 1.219561 18 1 0 1.711224 2.720105 -0.437376 19 1 0 2.851357 0.053922 1.979357 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392872 0.000000 3 C 2.489307 1.487695 0.000000 4 C 2.883588 2.511153 1.486977 0.000000 5 C 2.418956 2.750716 2.505251 1.479408 0.000000 6 C 1.410012 2.401992 2.866588 2.478432 1.387243 7 H 4.575383 3.467679 2.135778 2.789078 4.232301 8 H 1.084438 2.161077 3.462602 3.964569 3.400397 9 H 2.167262 1.091712 2.211487 3.488092 3.828244 10 C 3.658489 2.458609 1.339980 2.498396 3.771398 11 C 4.204156 3.774710 2.490601 1.341378 2.460887 12 H 3.411228 3.837275 3.481592 2.191992 1.090440 13 H 2.164648 3.387842 3.952936 3.454920 2.156146 14 H 4.855465 4.645621 3.488866 2.134576 2.729077 15 S 3.136058 2.944917 3.042788 2.729958 2.326109 16 O 4.401689 4.025391 3.642269 3.050280 2.994084 17 O 2.482987 1.917729 2.498557 2.945476 2.871470 18 H 4.902165 4.232244 2.778966 2.138103 3.466965 19 H 4.021443 2.722715 2.135892 3.495988 4.640761 6 7 8 9 10 6 C 0.000000 7 H 4.885787 0.000000 8 H 2.170865 5.483035 0.000000 9 H 3.397365 3.767849 2.513285 0.000000 10 C 4.183859 1.081561 4.507062 2.688300 0.000000 11 C 3.660990 2.746666 5.277590 4.668846 2.975959 12 H 2.155555 4.959234 4.306570 4.908661 4.664091 13 H 1.090424 5.946763 2.494134 4.296905 5.261806 14 H 4.032102 3.774656 5.909561 5.607365 4.055985 15 S 2.835062 4.683379 3.939141 3.630414 4.106059 16 O 3.937194 4.732848 5.295006 4.694846 4.453254 17 O 2.897437 4.266751 3.155586 2.297276 3.440296 18 H 4.574777 2.141727 5.959150 4.965367 2.745469 19 H 4.831068 1.803817 4.681446 2.505555 1.080622 11 12 13 14 15 11 C 0.000000 12 H 2.668756 0.000000 13 H 4.514551 2.493329 0.000000 14 H 1.080036 2.483603 4.697195 0.000000 15 S 3.635542 2.797168 3.525265 4.031696 0.000000 16 O 3.440189 3.114266 4.617164 3.647480 1.426310 17 O 4.084871 3.717755 3.739014 4.775371 1.471520 18 H 1.079601 3.747648 5.489036 1.800987 4.380051 19 H 4.056517 5.604586 5.888890 5.136534 4.740729 16 17 18 19 16 O 0.000000 17 O 2.633804 0.000000 18 H 4.059902 4.646045 0.000000 19 H 5.198437 3.791315 3.774790 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.395646 -2.055578 0.577304 2 6 0 -0.904553 -1.391107 -0.536062 3 6 0 -1.419859 -0.003190 -0.389825 4 6 0 -0.775399 0.800971 0.682135 5 6 0 0.270284 0.097226 1.456690 6 6 0 0.216375 -1.282964 1.585586 7 1 0 -2.825091 1.440996 -1.097777 8 1 0 -0.332438 -3.137926 0.600407 9 1 0 -1.197028 -1.940378 -1.433054 10 6 0 -2.405732 0.447251 -1.177672 11 6 0 -1.114853 2.069105 0.957639 12 1 0 0.821369 0.698612 2.180361 13 1 0 0.746259 -1.784228 2.396129 14 1 0 -0.644486 2.653344 1.734748 15 16 0 1.619975 0.122038 -0.437643 16 8 0 1.884292 1.510078 -0.632177 17 8 0 0.794168 -0.815638 -1.214932 18 1 0 -1.877388 2.614722 0.422492 19 1 0 -2.862179 -0.143561 -1.958915 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2955732 1.1016638 0.9363931 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -0.747663037798 -3.884480051662 1.090947170235 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 -1.709358286380 -2.628810538683 -1.013010294398 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 -2.683143822355 -0.006028087770 -0.736662771386 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 -1.465292653019 1.513616355104 1.289048081618 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 0.510762315705 0.183729881738 2.752745754704 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 C6 Shell 6 SP 6 bf 21 - 24 0.408889717948 -2.424450074244 2.996322688074 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 H7 Shell 7 S 6 bf 25 - 25 -5.338649009815 2.723087532834 -2.074498823249 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 H8 Shell 8 S 6 bf 26 - 26 -0.628216721291 -5.929820242736 1.134605463316 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 -2.262054394230 -3.666782482363 -2.708079622727 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 C10 Shell 10 SP 6 bf 28 - 31 -4.546174822052 0.845182006146 -2.225476660234 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 C11 Shell 11 SP 6 bf 32 - 35 -2.106766788812 3.910042181505 1.809675803721 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 H12 Shell 12 S 6 bf 36 - 36 1.552162844364 1.320184527984 4.120284293861 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 H13 Shell 13 S 6 bf 37 - 37 1.410225314543 -3.371701836368 4.528027978701 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 -1.217902313750 5.014093455417 3.278197733422 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 S15 Shell 15 SPD 6 bf 39 - 47 3.061308962472 0.230618893887 -0.827025569897 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 O16 Shell 16 SP 6 bf 48 - 51 3.560796564829 2.853632978442 -1.194641731445 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 O17 Shell 17 SP 6 bf 52 - 55 1.500760640955 -1.541331701239 -2.295889214538 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 H18 Shell 18 S 6 bf 56 - 56 -3.547748669423 4.941107687648 0.798394298288 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 H19 Shell 19 S 6 bf 57 - 57 -5.408733835651 -0.271291195019 -3.701813269405 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 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 349.5561159241 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: "\\icnas2.cc.ic.ac.uk\ksg115\Desktop\Y3 Comp Lab\Exercise 3\extra exo\extra product 2 frozen pm6 TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.953540661709E-02 A.U. after 2 cycles NFock= 1 Conv=0.38D-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=7.23D-07 Max=6.44D-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=6.27D-09 Max=4.35D-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 -- -1.16842 -1.10720 -1.07132 -1.01435 -0.99006 Alpha occ. eigenvalues -- -0.89902 -0.84810 -0.77212 -0.74856 -0.71658 Alpha occ. eigenvalues -- -0.63357 -0.60732 -0.60121 -0.58670 -0.54655 Alpha occ. eigenvalues -- -0.53933 -0.52506 -0.51867 -0.51034 -0.49099 Alpha occ. eigenvalues -- -0.47189 -0.45400 -0.44349 -0.43331 -0.42619 Alpha occ. eigenvalues -- -0.40267 -0.36911 -0.35011 -0.30768 Alpha virt. eigenvalues -- -0.03076 -0.01505 0.02235 0.02840 0.04470 Alpha virt. eigenvalues -- 0.08418 0.10159 0.13394 0.13874 0.15208 Alpha virt. eigenvalues -- 0.16634 0.17305 0.18841 0.19594 0.20803 Alpha virt. eigenvalues -- 0.20987 0.21169 0.21469 0.21974 0.22278 Alpha virt. eigenvalues -- 0.22701 0.22842 0.23895 0.27504 0.28503 Alpha virt. eigenvalues -- 0.29042 0.29771 0.32659 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16842 -1.10720 -1.07132 -1.01435 -0.99006 1 1 C 1S 0.07803 -0.28540 -0.14949 0.33857 0.18676 2 1PX 0.00908 -0.00764 0.01280 0.05068 -0.06063 3 1PY 0.04381 -0.11362 -0.05614 0.06449 0.01348 4 1PZ -0.00471 0.01954 -0.00359 0.05451 -0.11477 5 2 C 1S 0.08534 -0.30689 -0.16309 0.07355 0.37935 6 1PX 0.02480 -0.03352 0.03789 0.08465 -0.03944 7 1PY 0.03187 -0.05137 -0.02830 -0.11769 0.01503 8 1PZ 0.02667 -0.07936 -0.05414 0.10503 0.00062 9 3 C 1S 0.09643 -0.29669 -0.24435 -0.34321 0.25808 10 1PX 0.03862 -0.04824 0.00090 0.09981 -0.08193 11 1PY -0.00443 0.03582 -0.00902 -0.13133 -0.13765 12 1PZ 0.01846 -0.03498 -0.02842 0.05440 -0.14810 13 4 C 1S 0.12208 -0.26228 -0.25377 -0.26373 -0.35629 14 1PX 0.03357 -0.00488 0.00989 0.11108 -0.06807 15 1PY -0.03010 0.07159 0.01765 -0.11344 -0.12595 16 1PZ -0.01255 0.01807 0.00649 0.07666 -0.13450 17 5 C 1S 0.13612 -0.25189 -0.18787 0.16742 -0.33904 18 1PX -0.00152 0.06308 0.05364 0.03928 0.04862 19 1PY -0.01137 0.07120 0.01114 -0.16977 -0.05829 20 1PZ -0.05514 0.04925 0.02277 0.03357 0.00314 21 6 C 1S 0.09749 -0.28302 -0.16297 0.39602 -0.11300 22 1PX -0.00427 0.03992 0.03122 -0.01927 -0.03171 23 1PY 0.03262 -0.04339 -0.03447 -0.00730 -0.12224 24 1PZ -0.03771 0.08730 0.03378 -0.06432 -0.04833 25 7 H 1S 0.00938 -0.04275 -0.05452 -0.15693 0.07424 26 8 H 1S 0.01823 -0.08181 -0.04336 0.12602 0.07646 27 9 H 1S 0.02076 -0.09668 -0.05227 0.00666 0.17539 28 10 C 1S 0.02795 -0.12917 -0.14402 -0.36937 0.27124 29 1PX 0.01888 -0.05784 -0.04952 -0.08638 0.05892 30 1PY -0.00559 0.02882 0.01941 0.01333 -0.08020 31 1PZ 0.01251 -0.04587 -0.04693 -0.07867 0.02171 32 11 C 1S 0.04181 -0.10381 -0.14568 -0.28329 -0.36013 33 1PX 0.01339 -0.01269 -0.01483 0.00358 -0.05863 34 1PY -0.02799 0.06515 0.07024 0.08499 0.10819 35 1PZ -0.00763 0.01554 0.01748 0.04933 -0.00810 36 12 H 1S 0.04511 -0.06916 -0.06749 0.04974 -0.16008 37 13 H 1S 0.02571 -0.08306 -0.04977 0.15432 -0.04956 38 14 H 1S 0.01455 -0.03216 -0.04942 -0.09149 -0.15499 39 15 S 1S 0.61124 0.09345 0.11894 -0.00070 -0.01374 40 1PX -0.10420 0.14139 -0.14549 0.02206 0.02978 41 1PY 0.13469 0.27096 -0.30277 0.02925 0.03418 42 1PZ -0.12864 -0.01756 -0.14968 0.05174 -0.03987 43 1D 0 -0.03979 -0.02147 0.01107 -0.00167 -0.00920 44 1D+1 0.02007 -0.00941 0.03638 -0.00886 0.00191 45 1D-1 0.01504 -0.02116 0.04633 -0.00977 -0.00683 46 1D+2 -0.05942 -0.04308 0.01945 -0.00414 -0.00795 47 1D-2 0.05845 0.00229 0.02861 -0.00222 0.00452 48 16 O 1S 0.47367 0.42967 -0.33873 0.05216 0.09467 49 1PX -0.07205 -0.01598 0.00635 0.00252 0.00486 50 1PY -0.25709 -0.15232 0.07579 -0.01190 -0.02037 51 1PZ 0.02069 0.02007 -0.03885 0.01026 -0.00906 52 17 O 1S 0.37406 -0.27276 0.59726 -0.10081 0.01972 53 1PX 0.09401 0.01975 0.13308 -0.02330 -0.05902 54 1PY 0.16050 -0.01288 0.12024 -0.03724 -0.02313 55 1PZ 0.11542 -0.08211 0.09267 0.00980 0.00277 56 18 H 1S 0.01222 -0.03655 -0.05409 -0.13038 -0.11567 57 19 H 1S 0.00801 -0.04389 -0.04803 -0.13012 0.12841 6 7 8 9 10 O O O O O Eigenvalues -- -0.89902 -0.84810 -0.77212 -0.74856 -0.71658 1 1 C 1S -0.24211 0.32346 -0.10591 0.11438 -0.23694 2 1PX 0.09566 0.09877 -0.06960 -0.05360 0.02414 3 1PY 0.02688 -0.08065 -0.00923 -0.05515 0.13167 4 1PZ 0.19832 0.16182 -0.17869 -0.08844 0.07241 5 2 C 1S -0.33548 -0.18358 0.25066 0.03594 0.13539 6 1PX -0.05830 0.05443 -0.02307 -0.03280 -0.13159 7 1PY 0.12475 -0.14172 -0.12680 -0.11892 0.20574 8 1PZ -0.05985 0.06648 -0.16674 0.07624 -0.11322 9 3 C 1S 0.11452 -0.15044 -0.23552 -0.10152 0.18764 10 1PX -0.15814 -0.17223 -0.10663 -0.04916 0.04389 11 1PY 0.10563 0.14111 -0.17713 -0.00797 -0.17909 12 1PZ -0.11519 -0.08497 -0.21659 -0.03613 -0.06276 13 4 C 1S -0.14364 -0.12558 -0.21660 -0.03479 -0.20507 14 1PX 0.04399 -0.13557 0.14336 0.08782 -0.13440 15 1PY -0.15780 0.24451 0.14881 0.02409 0.07258 16 1PZ -0.02105 0.00189 0.22548 0.04803 -0.10418 17 5 C 1S 0.26470 -0.26042 0.27558 0.04587 -0.13656 18 1PX 0.06607 0.04448 0.12064 0.06012 0.12132 19 1PY -0.15828 -0.10309 0.05329 0.10340 -0.22560 20 1PZ 0.07082 0.06082 0.16307 -0.06810 0.08530 21 6 C 1S 0.29884 0.26216 -0.04294 -0.15155 0.21145 22 1PX 0.07650 -0.01664 0.08203 -0.01036 0.11089 23 1PY 0.13486 -0.25074 0.19084 0.00728 0.01518 24 1PZ 0.09300 -0.02096 0.09142 -0.08063 0.13662 25 7 H 1S 0.16069 0.17271 0.08386 0.07087 -0.19840 26 8 H 1S -0.11856 0.19703 -0.04711 0.08134 -0.18728 27 9 H 1S -0.14883 -0.07830 0.24035 0.01713 0.07501 28 10 C 1S 0.37687 0.25394 0.17506 0.10573 -0.22436 29 1PX 0.01631 -0.06089 -0.11034 -0.06742 0.15783 30 1PY -0.00807 0.06979 -0.04447 0.01531 -0.12663 31 1PZ 0.01199 -0.02087 -0.14248 -0.05516 0.09107 32 11 C 1S -0.31328 0.32635 0.18663 -0.00414 0.24493 33 1PX -0.01841 -0.05534 0.03913 0.02800 -0.09291 34 1PY 0.03383 0.06704 0.13312 0.01892 0.20270 35 1PZ 0.00025 -0.01791 0.10701 0.02077 0.00343 36 12 H 1S 0.11423 -0.11201 0.24348 0.04739 -0.06641 37 13 H 1S 0.15837 0.17142 -0.00708 -0.11080 0.18938 38 14 H 1S -0.13800 0.15017 0.18449 0.01925 0.16159 39 15 S 1S 0.04864 -0.00907 -0.07800 0.48625 0.16510 40 1PX -0.00663 0.04606 0.00325 -0.00175 0.02101 41 1PY -0.02472 -0.02008 0.01872 -0.05946 -0.01557 42 1PZ 0.02889 -0.06763 0.04456 0.06961 -0.00788 43 1D 0 0.00809 -0.00215 0.00032 0.00771 0.00094 44 1D+1 -0.00058 0.00781 -0.00486 -0.00258 0.00357 45 1D-1 0.00381 0.00578 -0.00430 0.00638 -0.00474 46 1D+2 0.00293 -0.01170 -0.00243 0.00997 0.00393 47 1D-2 -0.00062 0.00759 -0.00102 -0.00608 0.00178 48 16 O 1S -0.05659 0.04158 0.08330 -0.46896 -0.14907 49 1PX 0.00089 0.01635 0.00750 -0.04850 -0.00605 50 1PY -0.00396 -0.00395 0.03592 -0.22334 -0.09509 51 1PZ 0.00641 -0.01891 0.01488 0.05224 0.00175 52 17 O 1S -0.05034 0.05063 0.13606 -0.46261 -0.15587 53 1PX 0.06771 0.08125 -0.09731 0.18374 0.01982 54 1PY 0.04200 -0.00065 -0.08558 0.16076 0.08154 55 1PZ -0.00740 -0.02127 -0.03071 0.16083 0.04599 56 18 H 1S -0.12191 0.20298 0.08704 -0.00997 0.20651 57 19 H 1S 0.16672 0.11898 0.18435 0.08560 -0.14789 11 12 13 14 15 O O O O O Eigenvalues -- -0.63357 -0.60732 -0.60121 -0.58670 -0.54655 1 1 C 1S -0.05134 -0.05354 0.17598 -0.04427 -0.02459 2 1PX -0.00520 -0.04670 -0.10303 -0.22706 -0.02617 3 1PY 0.37516 -0.04612 -0.13165 0.11053 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0.01883 44 1D+1 -0.00693 -0.00165 -0.01650 -0.00017 -0.00071 45 1D-1 0.03850 0.01421 0.04613 0.00329 0.00692 46 1D+2 -0.01762 -0.01373 -0.01090 0.00043 0.02014 47 1D-2 0.04274 0.02791 0.04999 0.00844 0.00590 48 16 O 1S 0.15553 -0.02212 0.11523 0.02896 0.04481 49 1PX 0.18879 0.15479 0.36821 0.03603 0.13914 50 1PY 0.18111 -0.07435 0.10690 0.03688 0.07084 51 1PZ 0.18311 0.09325 0.19434 -0.02583 -0.06810 52 17 O 1S -0.03157 0.06165 0.01908 -0.03928 -0.03521 53 1PX 0.14937 0.02159 0.22487 0.03971 0.08638 54 1PY -0.22508 -0.11533 -0.27644 -0.01787 0.03494 55 1PZ 0.30932 0.03257 0.14431 0.08264 -0.03471 56 18 H 1S -0.17434 -0.02114 0.11512 -0.22605 0.19408 57 19 H 1S -0.01995 0.09422 0.10277 -0.31304 -0.16073 21 22 23 24 25 O O O O O Eigenvalues -- -0.47189 -0.45400 -0.44349 -0.43331 -0.42619 1 1 C 1S -0.01392 0.02477 -0.02007 0.01440 0.01777 2 1PX -0.23391 -0.00034 0.00242 -0.17031 -0.02154 3 1PY 0.03512 -0.27155 -0.10119 -0.00919 0.15166 4 1PZ 0.11079 0.14517 -0.05699 -0.13814 0.06837 5 2 C 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0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.843403 Mulliken charges: 1 1 C -0.339813 2 C 0.122776 3 C -0.021827 4 C 0.069543 5 C -0.345815 6 C -0.005653 7 H 0.161128 8 H 0.166725 9 H 0.143175 10 C -0.319907 11 C -0.357995 12 H 0.167762 13 H 0.136604 14 H 0.161017 15 S 1.169943 16 O -0.612406 17 O -0.610806 18 H 0.158951 19 H 0.156597 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.173089 2 C 0.265952 3 C -0.021827 4 C 0.069543 5 C -0.178052 6 C 0.130951 10 C -0.002182 11 C -0.038028 15 S 1.169943 16 O -0.612406 17 O -0.610806 APT charges: 1 1 C -0.749275 2 C 0.317543 3 C -0.021208 4 C 0.124503 5 C -0.604877 6 C 0.316083 7 H 0.162703 8 H 0.217133 9 H 0.142614 10 C -0.384274 11 C -0.441849 12 H 0.180112 13 H 0.156109 14 H 0.213614 15 S 1.197360 16 O -0.678083 17 O -0.518555 18 H 0.158400 19 H 0.211952 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.532142 2 C 0.460156 3 C -0.021208 4 C 0.124503 5 C -0.424764 6 C 0.472192 10 C -0.009619 11 C -0.069835 15 S 1.197360 16 O -0.678083 17 O -0.518555 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.6163 Y= -1.0775 Z= 1.4838 Tot= 1.9345 N-N= 3.495561159241D+02 E-N=-6.274459704223D+02 KE=-3.453934369182D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.168417 -0.927402 2 O -1.107201 -1.027365 3 O -1.071317 -0.931060 4 O -1.014348 -1.021956 5 O -0.990057 -1.003304 6 O -0.899024 -0.909159 7 O -0.848096 -0.862476 8 O -0.772122 -0.773495 9 O -0.748558 -0.638220 10 O -0.716582 -0.719274 11 O -0.633575 -0.629357 12 O -0.607322 -0.580563 13 O -0.601210 -0.604201 14 O -0.586704 -0.497833 15 O -0.546550 -0.405676 16 O -0.539333 -0.464961 17 O -0.525062 -0.511776 18 O -0.518668 -0.434569 19 O -0.510340 -0.528884 20 O -0.490991 -0.485144 21 O -0.471886 -0.380366 22 O -0.453999 -0.435108 23 O -0.443491 -0.394728 24 O -0.433306 -0.382361 25 O -0.426189 -0.355262 26 O -0.402675 -0.386119 27 O -0.369111 -0.361207 28 O -0.350111 -0.281330 29 O -0.307682 -0.336515 30 V -0.030761 -0.281986 31 V -0.015052 -0.177741 32 V 0.022346 -0.140875 33 V 0.028401 -0.244967 34 V 0.044696 -0.247380 35 V 0.084176 -0.212001 36 V 0.101587 -0.068028 37 V 0.133937 -0.221183 38 V 0.138738 -0.224535 39 V 0.152076 -0.239693 40 V 0.166337 -0.180798 41 V 0.173055 -0.214225 42 V 0.188413 -0.249076 43 V 0.195941 -0.212900 44 V 0.208033 -0.210119 45 V 0.209868 -0.233968 46 V 0.211693 -0.217189 47 V 0.214691 -0.225425 48 V 0.219742 -0.241877 49 V 0.222782 -0.243508 50 V 0.227008 -0.244668 51 V 0.228419 -0.232250 52 V 0.238946 -0.253145 53 V 0.275042 -0.067951 54 V 0.285026 -0.126672 55 V 0.290425 -0.107164 56 V 0.297709 -0.108778 57 V 0.326588 -0.045362 Total kinetic energy from orbitals=-3.453934369182D+01 Exact polarizability: 93.879 11.237 130.077 19.078 6.212 92.182 Approx polarizability: 69.783 17.953 123.282 17.781 5.498 75.203 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 --- -482.8957 -1.4910 -1.1261 -0.0755 0.0439 0.4436 Low frequencies --- 1.5523 53.3841 97.6196 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 31.9152251 14.0265037 46.6242555 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 -- -482.8957 53.3841 97.6196 Red. masses -- 9.3146 4.0849 6.4751 Frc consts -- 1.2797 0.0069 0.0364 IR Inten -- 36.8274 0.2385 1.9962 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.02 0.07 -0.02 0.01 0.07 -0.05 -0.06 -0.03 2 6 0.45 0.19 -0.24 -0.02 0.00 0.06 0.02 -0.01 -0.03 3 6 0.02 0.04 -0.02 0.07 0.04 -0.02 0.06 0.00 0.00 4 6 0.01 0.02 0.00 -0.01 -0.01 0.07 0.11 -0.02 -0.01 5 6 0.24 0.05 -0.29 0.05 0.01 0.01 -0.02 -0.11 0.07 6 6 -0.02 -0.07 -0.05 0.04 0.01 0.03 -0.07 -0.11 0.02 7 1 -0.11 -0.06 0.09 0.35 0.19 -0.28 0.10 0.06 0.04 8 1 -0.28 0.01 0.07 -0.07 0.01 0.10 -0.07 -0.07 -0.07 9 1 0.31 0.08 -0.14 -0.06 -0.03 0.08 0.03 0.03 -0.06 10 6 -0.02 -0.02 0.01 0.25 0.14 -0.19 0.07 0.05 0.02 11 6 -0.01 0.00 0.02 -0.15 -0.08 0.21 0.32 0.06 -0.14 12 1 0.11 -0.02 -0.13 0.08 0.02 -0.03 -0.04 -0.16 0.13 13 1 -0.22 0.06 0.16 0.07 0.02 0.01 -0.13 -0.16 0.03 14 1 0.01 0.01 0.00 -0.21 -0.11 0.28 0.38 0.05 -0.17 15 16 -0.07 -0.02 0.13 -0.02 -0.01 -0.04 -0.03 0.06 0.05 16 8 -0.04 -0.01 -0.01 -0.13 0.00 -0.14 -0.41 0.12 -0.07 17 8 -0.36 -0.13 0.14 0.00 -0.09 0.02 0.10 -0.09 0.08 18 1 -0.05 -0.01 0.06 -0.21 -0.10 0.28 0.45 0.15 -0.24 19 1 0.03 -0.01 -0.03 0.32 0.17 -0.25 0.04 0.07 0.01 4 5 6 A A A Frequencies -- 146.6775 181.2442 222.1956 Red. masses -- 6.8137 10.3113 5.5524 Frc consts -- 0.0864 0.1996 0.1615 IR Inten -- 5.2148 0.3185 14.9287 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.05 -0.10 0.03 0.12 -0.01 0.22 0.05 -0.09 2 6 0.04 0.09 -0.12 -0.04 0.06 0.00 0.22 0.10 -0.07 3 6 -0.01 0.07 -0.03 -0.01 0.07 -0.04 0.08 0.05 0.04 4 6 -0.04 0.04 0.01 0.02 0.10 -0.08 -0.06 0.05 0.12 5 6 -0.06 0.01 0.00 0.11 0.14 -0.15 -0.22 0.03 0.28 6 6 -0.12 0.01 -0.04 0.12 0.16 -0.09 -0.03 0.02 0.09 7 1 -0.32 -0.06 0.32 -0.13 0.02 0.09 -0.07 -0.06 0.13 8 1 -0.10 0.04 -0.13 0.04 0.12 0.03 0.38 0.06 -0.21 9 1 0.12 0.16 -0.19 -0.07 0.04 0.02 0.19 0.12 -0.08 10 6 -0.20 0.00 0.17 -0.11 0.03 0.06 0.06 0.00 0.04 11 6 -0.14 -0.02 0.13 -0.12 0.04 0.03 -0.03 0.10 -0.01 12 1 -0.07 -0.03 0.04 0.18 0.20 -0.24 -0.30 0.02 0.34 13 1 -0.18 -0.04 -0.03 0.20 0.18 -0.12 -0.07 0.00 0.10 14 1 -0.21 -0.07 0.21 -0.11 0.05 0.02 -0.15 0.11 0.04 15 16 0.14 -0.01 0.08 0.14 -0.21 -0.03 -0.05 -0.10 -0.05 16 8 0.00 -0.03 -0.33 -0.39 -0.03 0.39 -0.05 -0.11 -0.04 17 8 0.25 -0.14 0.13 0.14 -0.14 -0.12 -0.04 -0.03 -0.16 18 1 -0.16 -0.01 0.17 -0.23 -0.02 0.13 0.11 0.12 -0.20 19 1 -0.24 0.01 0.18 -0.18 0.00 0.12 0.17 0.02 -0.03 7 8 9 A A A Frequencies -- 252.7972 296.5588 327.8722 Red. masses -- 4.6269 11.4232 3.0708 Frc consts -- 0.1742 0.5919 0.1945 IR Inten -- 13.9146 40.5892 16.2869 Atom AN X Y Z X Y Z X Y Z 1 6 0.18 -0.01 -0.12 -0.07 0.00 0.07 -0.02 -0.03 0.03 2 6 -0.13 0.00 0.03 -0.01 0.00 0.05 0.03 -0.03 -0.01 3 6 -0.13 -0.01 0.05 -0.03 -0.01 0.02 0.01 -0.05 0.02 4 6 -0.10 -0.01 0.03 0.02 -0.02 -0.01 0.02 -0.06 0.02 5 6 -0.02 0.02 -0.03 0.03 -0.02 -0.01 0.01 -0.03 0.04 6 6 0.24 0.00 -0.16 -0.13 -0.01 0.11 -0.02 -0.04 0.03 7 1 0.11 0.16 -0.08 -0.05 -0.16 -0.27 0.21 0.25 0.31 8 1 0.38 -0.01 -0.24 -0.13 0.00 0.10 -0.06 -0.03 0.04 9 1 -0.21 0.01 0.05 0.11 0.00 0.01 0.04 -0.03 -0.02 10 6 0.00 0.11 -0.05 0.00 -0.15 -0.10 0.04 0.19 0.12 11 6 0.00 0.04 -0.10 0.04 -0.03 0.06 -0.16 -0.06 -0.19 12 1 -0.10 0.04 0.03 0.02 -0.02 0.00 0.00 -0.03 0.04 13 1 0.47 0.01 -0.30 -0.29 -0.01 0.22 -0.05 -0.05 0.04 14 1 0.07 0.11 -0.20 0.10 -0.06 0.04 -0.32 0.15 -0.26 15 16 -0.01 -0.05 0.17 0.27 -0.12 0.13 0.09 0.00 -0.06 16 8 -0.02 -0.07 -0.10 -0.20 -0.04 -0.21 -0.02 0.03 0.01 17 8 -0.04 0.03 0.08 -0.21 0.50 -0.21 -0.08 0.03 0.07 18 1 -0.01 0.02 -0.12 0.01 -0.01 0.12 -0.20 -0.27 -0.37 19 1 0.02 0.18 -0.11 0.11 -0.27 -0.07 -0.10 0.40 0.06 10 11 12 A A A Frequencies -- 334.9858 401.4593 427.4806 Red. masses -- 7.2759 2.5836 3.0193 Frc consts -- 0.4810 0.2453 0.3251 IR Inten -- 72.0620 0.0325 2.6799 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.02 0.03 0.16 0.02 0.00 -0.05 -0.01 0.03 2 6 -0.01 -0.09 -0.01 0.02 -0.06 0.00 0.05 0.02 -0.01 3 6 0.15 -0.04 -0.07 -0.11 -0.08 -0.06 -0.14 -0.07 0.18 4 6 0.16 0.00 -0.11 -0.06 -0.07 -0.11 -0.16 -0.04 0.16 5 6 0.15 0.03 -0.06 -0.04 0.03 -0.05 0.05 0.00 -0.10 6 6 -0.04 0.05 0.06 -0.08 0.06 0.12 -0.06 0.00 0.01 7 1 0.21 0.19 0.31 0.15 0.21 0.11 -0.09 -0.05 0.14 8 1 0.00 0.02 0.12 0.40 0.03 -0.05 -0.10 -0.02 0.05 9 1 0.01 -0.11 0.01 0.07 -0.12 0.03 0.16 0.08 -0.08 10 6 0.03 0.11 0.16 -0.06 0.13 -0.02 0.05 0.02 -0.01 11 6 -0.08 -0.08 -0.06 0.10 -0.07 0.07 0.01 0.05 -0.04 12 1 0.15 0.05 -0.07 -0.09 0.11 -0.07 0.17 0.00 -0.19 13 1 -0.19 0.05 0.16 -0.27 0.14 0.28 -0.11 0.02 0.06 14 1 -0.24 -0.02 -0.02 0.32 -0.24 0.07 0.36 0.24 -0.39 15 16 -0.21 -0.01 0.19 0.02 0.00 -0.02 0.00 0.01 0.00 16 8 0.01 -0.08 -0.07 0.00 0.01 0.01 0.02 0.01 0.00 17 8 0.16 0.08 -0.30 -0.01 -0.01 0.02 0.12 -0.02 -0.12 18 1 -0.17 -0.21 -0.08 0.07 0.10 0.30 -0.17 -0.05 0.12 19 1 -0.26 0.23 0.25 -0.21 0.30 -0.05 0.38 0.19 -0.32 13 14 15 A A A Frequencies -- 455.3193 490.9719 550.0954 Red. masses -- 2.7447 3.6166 3.3711 Frc consts -- 0.3353 0.5136 0.6010 IR Inten -- 7.1832 3.2490 3.2649 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 0.10 0.12 0.06 0.17 -0.05 0.06 -0.12 0.10 2 6 0.08 0.04 -0.03 -0.07 0.17 0.01 0.08 0.10 0.17 3 6 -0.02 0.00 -0.13 -0.11 0.12 0.01 -0.07 0.10 -0.01 4 6 -0.09 -0.13 0.01 0.12 -0.11 0.04 -0.06 0.06 -0.01 5 6 -0.05 0.00 0.08 0.16 -0.06 0.09 -0.06 -0.14 -0.14 6 6 0.17 0.01 0.02 0.00 -0.05 0.15 0.04 -0.17 0.09 7 1 -0.22 -0.02 0.24 -0.23 -0.06 -0.32 0.15 0.18 -0.31 8 1 -0.42 0.08 0.26 0.19 0.16 -0.26 0.00 -0.13 -0.07 9 1 0.16 -0.07 0.01 -0.09 0.14 0.03 0.10 0.10 0.16 10 6 -0.08 0.06 -0.03 -0.10 -0.01 -0.12 -0.07 0.06 -0.04 11 6 0.07 -0.09 -0.01 -0.01 -0.14 -0.08 -0.05 0.07 -0.02 12 1 -0.08 0.10 0.02 0.16 -0.03 0.06 -0.02 -0.13 -0.17 13 1 0.42 -0.03 -0.17 -0.21 -0.17 0.21 0.08 -0.03 0.13 14 1 0.04 -0.21 0.10 -0.04 0.09 -0.24 -0.34 -0.04 0.24 15 16 0.00 0.00 0.01 -0.02 0.00 -0.01 0.01 0.01 0.00 16 8 0.00 -0.01 -0.01 0.00 0.00 0.00 0.01 0.02 0.00 17 8 0.02 0.01 -0.05 0.03 -0.03 0.01 0.06 -0.02 -0.08 18 1 0.26 0.07 -0.12 -0.18 -0.39 -0.10 0.23 0.20 -0.29 19 1 0.01 0.21 -0.20 0.06 -0.19 -0.08 -0.31 -0.09 0.21 16 17 18 A A A Frequencies -- 596.8092 603.7463 720.9592 Red. masses -- 1.1847 1.4056 3.5494 Frc consts -- 0.2486 0.3019 1.0870 IR Inten -- 5.4513 5.3349 5.5847 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.02 -0.02 -0.04 0.05 -0.02 0.04 0.05 -0.02 2 6 -0.05 -0.02 0.00 0.02 0.00 -0.07 -0.07 -0.03 -0.02 3 6 0.00 -0.01 0.01 -0.05 -0.06 0.07 0.24 0.09 -0.20 4 6 -0.02 -0.02 0.04 -0.04 -0.05 0.06 -0.22 -0.08 0.20 5 6 0.06 0.02 -0.04 0.03 0.05 0.03 0.02 -0.03 -0.07 6 6 -0.04 0.02 0.01 -0.01 0.05 -0.03 -0.02 -0.02 0.07 7 1 -0.20 -0.12 0.20 0.48 0.21 -0.43 0.06 0.00 0.00 8 1 0.13 0.02 -0.04 -0.03 0.05 0.02 0.10 0.05 -0.05 9 1 -0.08 -0.02 0.01 0.13 0.04 -0.13 -0.32 -0.15 0.14 10 6 0.01 -0.01 0.01 0.02 -0.01 0.00 0.00 -0.03 0.03 11 6 0.01 0.00 0.00 0.02 -0.02 0.00 0.01 0.03 -0.01 12 1 0.15 0.03 -0.12 0.08 0.05 -0.02 0.27 0.03 -0.31 13 1 -0.11 0.02 0.05 0.01 0.00 -0.07 -0.06 -0.02 0.09 14 1 -0.39 -0.18 0.36 -0.12 -0.09 0.13 0.30 0.17 -0.30 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.01 0.01 -0.01 -0.01 -0.01 0.02 0.03 18 1 0.43 0.19 -0.42 0.21 0.07 -0.18 -0.03 0.02 0.03 19 1 0.24 0.09 -0.20 -0.37 -0.21 0.38 -0.30 -0.16 0.31 19 20 21 A A A Frequencies -- 779.3134 823.6117 840.7412 Red. masses -- 1.4032 5.1096 2.8434 Frc consts -- 0.5021 2.0421 1.1842 IR Inten -- 112.2992 0.7738 1.6254 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.01 0.02 0.00 0.30 -0.04 -0.06 0.05 0.02 2 6 0.03 0.00 0.01 -0.08 -0.03 -0.18 -0.01 0.15 0.07 3 6 0.01 0.00 -0.02 -0.02 -0.14 0.10 0.09 0.04 0.10 4 6 0.02 0.02 -0.01 0.00 0.12 -0.12 -0.04 -0.10 -0.09 5 6 0.00 -0.02 0.00 -0.09 -0.17 -0.09 -0.12 0.01 -0.11 6 6 -0.03 0.01 0.04 0.14 -0.15 0.23 -0.04 0.03 -0.01 7 1 -0.03 -0.01 0.05 0.27 0.00 0.16 -0.01 -0.07 -0.04 8 1 0.44 0.01 -0.22 -0.25 0.26 -0.07 0.30 0.07 -0.31 9 1 0.49 0.12 -0.21 -0.19 -0.15 -0.06 -0.17 0.21 0.08 10 6 0.00 0.00 -0.01 0.10 -0.08 0.06 0.12 -0.01 0.12 11 6 0.00 0.01 0.00 -0.06 0.12 0.00 0.00 -0.15 -0.07 12 1 0.37 0.02 -0.33 0.05 -0.03 -0.30 -0.28 0.10 -0.06 13 1 0.35 -0.04 -0.23 0.13 -0.26 0.14 0.22 0.12 -0.13 14 1 0.00 0.02 -0.01 -0.03 -0.04 0.11 0.21 -0.39 0.01 15 16 -0.03 -0.01 -0.02 0.00 0.00 0.00 0.01 0.00 0.01 16 8 -0.02 -0.06 0.00 0.00 0.00 0.00 0.01 0.03 0.00 17 8 0.02 0.07 0.08 0.00 0.01 0.03 -0.03 -0.04 -0.03 18 1 -0.05 -0.02 0.03 -0.07 0.26 0.17 0.05 0.04 0.09 19 1 -0.01 0.02 -0.01 0.07 0.08 -0.03 0.29 -0.25 0.18 22 23 24 A A A Frequencies -- 856.1092 916.7975 947.1551 Red. masses -- 2.6350 1.4187 1.5576 Frc consts -- 1.1379 0.7026 0.8233 IR Inten -- 6.6328 2.7829 7.9032 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.02 0.07 0.08 -0.04 -0.05 -0.02 -0.01 -0.02 2 6 -0.02 -0.06 -0.04 0.03 0.00 -0.01 0.03 0.12 0.07 3 6 -0.01 -0.03 -0.05 -0.02 0.01 0.02 0.00 -0.04 0.00 4 6 0.03 0.04 0.03 0.03 0.00 -0.03 0.00 0.00 -0.01 5 6 0.03 0.00 0.05 -0.07 0.01 0.06 0.03 0.02 0.05 6 6 -0.05 -0.02 0.04 -0.07 0.02 0.03 -0.02 0.00 -0.04 7 1 0.02 0.01 0.08 -0.09 0.00 -0.12 0.42 0.06 0.45 8 1 0.68 0.04 -0.28 -0.35 -0.05 0.21 -0.06 -0.01 -0.19 9 1 -0.06 -0.17 0.04 -0.26 -0.03 0.10 -0.29 0.09 0.18 10 6 -0.03 -0.01 -0.03 -0.01 0.03 0.01 0.01 -0.13 -0.06 11 6 0.00 0.05 0.03 0.01 -0.02 -0.01 -0.02 0.00 -0.03 12 1 0.03 -0.06 0.10 0.56 0.07 -0.48 0.18 -0.02 -0.04 13 1 0.38 -0.10 -0.27 0.28 0.01 -0.21 -0.06 -0.08 -0.06 14 1 -0.06 0.15 -0.02 0.01 -0.07 0.02 0.08 -0.14 0.03 15 16 0.05 0.01 0.05 0.01 0.00 0.02 0.00 0.00 0.00 16 8 0.04 0.14 -0.01 0.01 0.04 -0.01 0.00 -0.01 0.00 17 8 -0.10 -0.14 -0.13 -0.02 -0.03 -0.02 0.01 0.01 0.00 18 1 -0.05 -0.04 -0.01 -0.05 -0.03 0.06 0.01 0.14 0.09 19 1 -0.09 0.11 -0.08 0.09 -0.07 0.01 -0.36 0.39 -0.17 25 26 27 A A A Frequencies -- 949.9000 980.5290 989.4027 Red. masses -- 1.5538 1.5749 1.5624 Frc consts -- 0.8260 0.8921 0.9011 IR Inten -- 4.4820 2.6561 47.8568 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.03 0.00 0.03 0.00 -0.01 0.10 0.01 -0.05 2 6 -0.01 -0.03 0.00 0.04 -0.02 -0.03 -0.12 0.01 0.06 3 6 0.01 0.01 -0.01 -0.02 0.00 0.00 0.03 0.01 -0.01 4 6 -0.03 0.02 -0.02 -0.01 0.01 0.01 -0.01 0.00 0.01 5 6 0.08 0.01 0.10 0.11 0.00 -0.03 0.03 0.00 -0.02 6 6 0.05 -0.03 -0.01 -0.12 0.00 0.07 -0.05 0.00 0.05 7 1 -0.15 -0.02 -0.13 -0.03 0.02 -0.11 0.07 -0.02 0.20 8 1 0.06 -0.03 -0.04 -0.05 0.00 0.08 -0.39 -0.01 0.15 9 1 0.16 0.02 -0.09 -0.31 -0.15 0.18 0.63 0.27 -0.35 10 6 -0.01 0.05 0.01 -0.02 0.02 0.00 0.02 -0.04 -0.02 11 6 -0.11 0.03 -0.10 -0.04 0.01 -0.02 -0.01 -0.01 0.00 12 1 0.19 -0.03 0.02 -0.31 -0.12 0.39 -0.16 -0.01 0.14 13 1 -0.23 -0.15 0.10 0.53 -0.09 -0.40 0.24 -0.01 -0.14 14 1 0.30 -0.45 0.08 0.11 -0.11 -0.01 0.07 -0.02 -0.03 15 16 0.00 0.00 0.01 -0.01 0.01 -0.02 0.00 -0.01 0.01 16 8 0.00 0.02 0.00 -0.01 -0.05 0.01 0.01 0.05 0.00 17 8 -0.01 -0.02 -0.01 0.04 0.04 0.03 -0.04 -0.04 -0.02 18 1 0.05 0.56 0.33 0.07 0.21 0.04 0.03 0.05 0.00 19 1 0.10 -0.12 0.06 0.03 -0.03 0.00 -0.11 0.08 -0.01 28 29 30 A A A Frequencies -- 1028.5594 1039.6110 1138.6151 Red. masses -- 1.3860 1.3606 1.5365 Frc consts -- 0.8639 0.8664 1.1737 IR Inten -- 34.0302 102.9334 7.8885 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 0.00 0.00 0.00 -0.04 -0.12 -0.02 2 6 0.01 0.00 0.00 0.00 0.00 0.01 0.00 -0.03 -0.06 3 6 -0.02 -0.01 0.02 0.04 0.02 -0.04 0.01 0.02 0.01 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 0.01 0.00 0.00 0.00 0.06 0.05 0.04 6 6 0.01 0.00 0.00 0.00 0.00 0.00 0.05 -0.02 0.11 7 1 -0.16 -0.08 0.14 0.45 0.22 -0.42 0.00 0.00 -0.01 8 1 0.02 0.00 -0.01 -0.01 0.00 -0.01 -0.08 -0.12 -0.23 9 1 -0.04 -0.01 0.02 0.06 0.01 -0.02 -0.33 0.47 -0.25 10 6 0.04 0.02 -0.04 -0.11 -0.06 0.11 0.00 0.00 0.00 11 6 -0.11 -0.05 0.11 -0.04 -0.02 0.04 0.01 0.01 0.02 12 1 0.06 0.01 -0.06 0.03 0.01 -0.03 -0.27 0.59 -0.16 13 1 -0.03 0.01 0.02 -0.02 0.00 0.01 0.11 0.05 0.10 14 1 0.44 0.22 -0.43 0.16 0.07 -0.15 -0.06 0.09 -0.01 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 16 8 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.02 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 18 1 0.45 0.19 -0.44 0.15 0.07 -0.15 0.00 -0.02 -0.02 19 1 -0.14 -0.08 0.14 0.44 0.23 -0.43 -0.02 0.03 -0.01 31 32 33 A A A Frequencies -- 1146.1809 1168.0682 1182.6670 Red. masses -- 1.4810 9.6119 1.0942 Frc consts -- 1.1463 7.7267 0.9017 IR Inten -- 31.9920 180.9361 7.8274 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.03 0.03 -0.02 0.00 0.01 0.02 0.00 2 6 -0.02 -0.04 -0.08 -0.09 0.00 0.02 0.02 0.00 0.03 3 6 0.00 0.09 0.04 0.01 -0.04 -0.03 0.00 0.03 0.01 4 6 0.06 0.00 0.06 -0.01 0.00 -0.02 -0.04 0.00 -0.04 5 6 -0.05 -0.04 -0.03 0.01 0.05 0.04 0.01 -0.02 0.00 6 6 0.02 0.01 0.01 0.00 -0.03 0.03 0.00 0.00 -0.02 7 1 0.07 0.02 0.07 -0.01 -0.01 0.00 0.03 0.00 0.03 8 1 0.28 0.01 0.47 -0.31 -0.05 -0.52 0.28 0.05 0.56 9 1 -0.20 0.34 -0.24 0.24 -0.10 -0.03 -0.07 0.20 -0.07 10 6 -0.02 -0.04 -0.04 0.01 0.01 0.02 0.00 -0.01 0.00 11 6 -0.03 -0.03 -0.04 0.00 0.01 0.03 0.01 0.00 0.01 12 1 0.07 -0.23 0.05 0.02 0.24 -0.15 -0.09 0.17 -0.09 13 1 0.14 0.44 0.20 0.02 -0.03 0.00 -0.21 -0.62 -0.26 14 1 0.11 -0.18 0.02 0.00 0.10 -0.06 -0.03 0.05 -0.01 15 16 0.01 0.03 0.00 0.12 0.32 0.03 0.01 0.01 0.00 16 8 -0.01 -0.04 0.01 -0.10 -0.49 0.07 0.00 -0.02 0.00 17 8 0.00 -0.01 -0.01 -0.12 -0.15 -0.13 -0.01 -0.01 -0.01 18 1 0.01 0.08 0.05 0.03 0.00 -0.03 -0.01 -0.04 -0.03 19 1 -0.15 0.16 -0.08 0.09 -0.07 0.02 0.00 0.01 0.00 34 35 36 A A A Frequencies -- 1243.9436 1305.8636 1328.8563 Red. masses -- 1.3948 1.3363 1.2510 Frc consts -- 1.2717 1.3426 1.3015 IR Inten -- 0.6706 15.7658 19.1358 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 -0.01 -0.02 -0.01 -0.05 -0.01 -0.04 -0.01 2 6 -0.01 -0.02 -0.04 -0.02 0.09 0.00 -0.01 -0.01 -0.04 3 6 -0.01 0.11 0.06 -0.02 -0.04 -0.04 -0.02 0.08 0.02 4 6 0.08 0.00 0.08 -0.03 -0.02 -0.04 -0.06 0.03 -0.05 5 6 -0.03 -0.01 -0.02 0.05 -0.05 0.05 0.02 0.03 0.02 6 6 -0.01 -0.02 -0.01 -0.02 -0.04 -0.02 0.02 -0.01 0.03 7 1 0.07 0.02 0.08 0.19 0.07 0.23 0.32 0.12 0.40 8 1 0.02 -0.02 0.02 0.19 0.01 0.40 0.02 -0.03 0.02 9 1 0.25 -0.55 0.21 0.07 -0.14 0.10 0.06 -0.16 0.04 10 6 -0.01 -0.03 -0.03 0.00 0.01 0.00 -0.02 0.00 -0.02 11 6 -0.02 -0.02 -0.03 0.01 0.00 0.01 0.00 0.03 0.02 12 1 -0.30 0.56 -0.27 -0.05 0.17 -0.06 0.09 -0.11 0.08 13 1 -0.02 -0.04 -0.02 0.13 0.39 0.15 0.02 -0.01 0.03 14 1 0.08 -0.13 0.02 -0.24 0.31 -0.09 0.25 -0.32 0.11 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.01 0.08 0.06 0.06 0.26 0.19 -0.10 -0.41 -0.31 19 1 -0.11 0.11 -0.05 0.24 -0.30 0.09 0.25 -0.34 0.09 37 38 39 A A A Frequencies -- 1344.5214 1371.1268 1433.9692 Red. masses -- 1.3759 2.4256 4.2646 Frc consts -- 1.4654 2.6867 5.1666 IR Inten -- 4.7734 26.3544 10.1696 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 0.05 -0.01 -0.05 -0.02 -0.04 -0.21 -0.04 2 6 0.02 -0.08 -0.01 -0.01 -0.03 -0.06 -0.12 0.23 -0.12 3 6 -0.03 0.06 0.00 0.02 0.19 0.12 0.00 -0.12 -0.05 4 6 0.05 -0.03 0.04 -0.15 -0.03 -0.17 0.09 0.00 0.09 5 6 -0.05 0.03 -0.04 0.04 0.04 0.04 -0.11 0.25 -0.11 6 6 0.01 0.04 0.01 0.02 0.00 0.04 0.11 -0.02 0.19 7 1 0.29 0.12 0.36 -0.08 -0.07 -0.12 -0.06 -0.04 -0.10 8 1 -0.13 -0.02 -0.27 0.00 -0.04 -0.03 0.19 -0.15 0.34 9 1 -0.08 0.13 -0.09 0.17 -0.35 0.10 0.09 -0.31 0.10 10 6 -0.04 0.01 -0.04 0.05 -0.06 0.02 0.02 0.00 0.02 11 6 0.01 -0.05 -0.02 0.04 -0.07 0.01 0.01 -0.03 -0.01 12 1 0.05 -0.13 0.04 0.22 -0.33 0.18 0.17 -0.31 0.20 13 1 -0.09 -0.26 -0.11 0.03 0.00 0.04 -0.05 -0.47 -0.03 14 1 -0.23 0.27 -0.11 -0.31 0.36 -0.13 -0.01 0.01 -0.01 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 18 1 0.10 0.34 0.27 0.07 0.15 0.14 0.04 0.07 0.08 19 1 0.23 -0.33 0.07 -0.26 0.36 -0.07 0.00 0.01 0.00 40 41 42 A A A Frequencies -- 1491.2166 1600.3833 1761.1617 Red. masses -- 9.7047 8.6315 9.9170 Frc consts -- 12.7149 13.0253 18.1229 IR Inten -- 233.3663 50.8530 3.2619 Atom AN X Y Z X Y Z X Y Z 1 6 0.26 0.06 0.51 -0.13 0.21 -0.28 0.01 0.00 0.02 2 6 -0.21 0.11 -0.22 0.16 -0.22 0.26 -0.01 -0.01 -0.01 3 6 0.03 -0.01 0.01 0.01 0.03 0.02 -0.17 0.01 -0.17 4 6 -0.02 -0.02 -0.07 0.02 0.01 0.03 -0.15 0.63 0.15 5 6 0.00 0.22 0.10 -0.05 0.43 -0.05 0.04 -0.05 0.03 6 6 -0.18 -0.41 -0.25 -0.02 -0.46 0.01 0.00 -0.02 -0.01 7 1 -0.02 -0.03 -0.03 -0.01 0.04 0.03 0.03 -0.08 -0.01 8 1 0.07 0.00 -0.07 0.13 0.15 0.28 -0.01 -0.01 0.00 9 1 -0.09 0.15 -0.24 0.00 0.16 0.07 -0.04 0.02 -0.04 10 6 0.02 -0.02 0.02 -0.04 0.02 -0.03 0.12 -0.05 0.10 11 6 0.01 0.01 0.02 0.02 -0.06 -0.01 0.13 -0.49 -0.11 12 1 0.07 0.28 -0.12 0.13 0.02 0.12 -0.06 0.12 -0.03 13 1 0.06 -0.01 -0.09 0.18 0.20 0.21 0.00 0.00 0.03 14 1 -0.01 0.05 -0.01 -0.03 0.00 -0.03 -0.11 -0.15 -0.19 15 16 -0.01 -0.02 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.09 0.07 0.02 -0.01 0.00 0.00 0.00 0.00 0.00 18 1 -0.01 -0.07 -0.01 0.05 0.00 0.04 0.19 -0.14 0.14 19 1 0.00 0.02 -0.01 0.00 -0.02 -0.02 0.06 0.02 0.07 43 44 45 A A A Frequencies -- 1767.6532 2723.0451 2728.1415 Red. masses -- 9.8022 1.0946 1.0950 Frc consts -- 18.0454 4.7818 4.8015 IR Inten -- 3.6622 37.0428 40.8775 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 0.00 0.00 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 0.48 -0.24 0.38 0.00 -0.01 0.00 0.00 0.00 0.00 4 6 -0.10 0.20 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.01 -0.04 0.00 0.00 0.00 0.00 0.01 0.00 0.01 6 6 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.09 0.27 0.03 -0.31 0.65 0.02 0.03 -0.07 0.00 8 1 0.01 0.02 -0.01 0.00 0.02 0.00 0.00 0.00 0.00 9 1 0.07 -0.09 0.03 -0.04 -0.08 -0.13 0.00 0.00 0.00 10 6 -0.39 0.18 -0.31 0.00 -0.08 -0.04 0.00 0.01 0.00 11 6 0.05 -0.17 -0.03 -0.01 0.00 -0.01 -0.06 0.00 -0.06 12 1 -0.04 0.01 -0.03 -0.01 -0.01 -0.01 -0.06 -0.07 -0.08 13 1 0.00 0.00 0.00 0.00 0.00 0.01 0.02 -0.02 0.03 14 1 -0.07 -0.02 -0.08 0.03 0.04 0.05 0.26 0.40 0.47 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.07 -0.05 0.05 0.05 -0.04 0.04 0.50 -0.40 0.33 19 1 -0.11 -0.17 -0.20 0.30 0.32 0.48 -0.03 -0.04 -0.05 46 47 48 A A A Frequencies -- 2736.1305 2743.3550 2753.0401 Red. masses -- 1.0731 1.0700 1.0734 Frc consts -- 4.7335 4.7445 4.7933 IR Inten -- 96.1728 23.7519 127.2358 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 -0.02 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 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 -0.01 0.02 0.03 0.02 -0.03 -0.03 -0.04 6 6 0.00 0.00 0.00 -0.03 0.03 -0.04 -0.02 0.01 -0.03 7 1 -0.06 0.12 0.00 -0.01 0.01 0.00 0.00 -0.01 0.00 8 1 0.01 -0.14 0.00 -0.01 0.10 0.00 -0.01 0.23 -0.01 9 1 0.26 0.48 0.80 0.03 0.05 0.09 -0.01 -0.02 -0.03 10 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.01 0.00 0.01 -0.01 0.00 0.00 12 1 0.05 0.06 0.07 -0.28 -0.30 -0.36 0.41 0.45 0.53 13 1 -0.02 0.02 -0.02 0.39 -0.37 0.61 0.25 -0.25 0.40 14 1 0.01 0.01 0.02 -0.02 -0.04 -0.04 0.00 0.00 0.00 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.01 -0.01 0.01 -0.05 0.04 -0.03 0.07 -0.06 0.05 19 1 0.04 0.04 0.06 0.00 0.00 0.00 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 2771.0450 2779.5148 2788.2661 Red. masses -- 1.0745 1.0551 1.0544 Frc consts -- 4.8613 4.8026 4.8297 IR Inten -- 213.3586 220.5320 122.7283 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.07 0.00 0.00 0.01 0.00 0.00 0.01 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.01 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.04 0.11 0.01 -0.23 0.54 0.04 -0.12 0.28 0.02 8 1 -0.05 0.94 -0.03 0.01 -0.13 0.00 0.00 -0.08 0.00 9 1 0.04 0.07 0.11 -0.01 -0.02 -0.04 -0.01 -0.02 -0.03 10 6 0.01 0.00 0.01 0.04 -0.02 0.04 0.02 -0.01 0.02 11 6 0.00 0.00 0.00 -0.01 0.03 0.01 0.01 -0.05 -0.01 12 1 -0.05 -0.06 -0.07 0.00 0.00 0.00 0.03 0.04 0.05 13 1 -0.10 0.10 -0.16 0.01 -0.01 0.01 0.02 -0.02 0.04 14 1 0.01 0.01 0.01 -0.15 -0.18 -0.24 0.28 0.35 0.47 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.02 0.02 -0.01 0.22 -0.16 0.16 -0.42 0.30 -0.30 19 1 -0.05 -0.07 -0.09 -0.28 -0.35 -0.47 -0.14 -0.18 -0.24 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 16 and mass 31.97207 Atom 16 has atomic number 8 and mass 15.99491 Atom 17 has atomic number 8 and mass 15.99491 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1393.005981638.196021927.33287 X 0.99028 -0.11567 0.07723 Y 0.11416 0.99318 0.02372 Z -0.07944 -0.01467 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): 1.29557 1.10166 0.93639 1 imaginary frequencies ignored. Zero-point vibrational energy 344636.2 (Joules/Mol) 82.37003 (Kcal/Mol) Warning -- explicit consideration of 16 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 76.81 140.45 211.04 260.77 319.69 (Kelvin) 363.72 426.68 471.73 481.97 577.61 615.05 655.10 706.40 791.46 858.67 868.66 1037.30 1121.26 1184.99 1209.64 1231.75 1319.07 1362.74 1366.69 1410.76 1423.53 1479.87 1495.77 1638.21 1649.10 1680.59 1701.59 1789.76 1878.84 1911.93 1934.46 1972.74 2063.16 2145.53 2302.59 2533.92 2543.26 3917.85 3925.18 3936.68 3947.07 3961.01 3986.91 3999.10 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= 0.095519 Sum of electronic and zero-point Energies= 0.140800 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 88.804 38.811 98.802 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 27.672 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 2.316 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 1.271 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 0.115958D-43 -43.935699 -101.165686 Total V=0 0.276616D+17 16.441877 37.858820 Vib (Bot) 0.180427D-57 -57.743698 -132.959777 Vib (Bot) 1 0.387106D+01 0.587830 1.353528 Vib (Bot) 2 0.210328D+01 0.322897 0.743497 Vib (Bot) 3 0.138373D+01 0.141050 0.324780 Vib (Bot) 4 0.110770D+01 0.044422 0.102286 Vib (Bot) 5 0.889401D+00 -0.050903 -0.117207 Vib (Bot) 6 0.771021D+00 -0.112934 -0.260040 Vib (Bot) 7 0.642515D+00 -0.192117 -0.442365 Vib (Bot) 8 0.570619D+00 -0.243654 -0.561033 Vib (Bot) 9 0.556055D+00 -0.254883 -0.586889 Vib (Bot) 10 0.443497D+00 -0.353110 -0.813065 Vib (Bot) 11 0.408394D+00 -0.388920 -0.895522 Vib (Bot) 12 0.375000D+00 -0.425968 -0.980828 Vib (Bot) 13 0.337423D+00 -0.471825 -1.086417 Vib (Bot) 14 0.285256D+00 -0.544765 -1.254367 Vib (Bot) 15 0.251018D+00 -0.600296 -1.382232 Vib (Bot) 16 0.246369D+00 -0.608415 -1.400927 Vib (V=0) 0.430406D+03 2.633878 6.064729 Vib (V=0) 1 0.440321D+01 0.643770 1.482335 Vib (V=0) 2 0.266189D+01 0.425190 0.979037 Vib (V=0) 3 0.197129D+01 0.294751 0.678689 Vib (V=0) 4 0.171532D+01 0.234345 0.539599 Vib (V=0) 5 0.152031D+01 0.181932 0.418915 Vib (V=0) 6 0.141895D+01 0.151968 0.349919 Vib (V=0) 7 0.131414D+01 0.118642 0.273183 Vib (V=0) 8 0.125869D+01 0.099918 0.230069 Vib (V=0) 9 0.124779D+01 0.096143 0.221378 Vib (V=0) 10 0.116835D+01 0.067572 0.155591 Vib (V=0) 11 0.114559D+01 0.059029 0.135920 Vib (V=0) 12 0.112500D+01 0.051153 0.117783 Vib (V=0) 13 0.110320D+01 0.042656 0.098218 Vib (V=0) 14 0.107565D+01 0.031670 0.072924 Vib (V=0) 15 0.105947D+01 0.025090 0.057771 Vib (V=0) 16 0.105740D+01 0.024240 0.055815 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.750731D+06 5.875484 13.528802 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000016595 -0.000004616 -0.000008219 2 6 0.000003656 0.000006683 0.000005060 3 6 0.000001362 0.000001404 -0.000002440 4 6 0.000003113 -0.000000120 0.000001114 5 6 -0.000003872 0.000015704 0.000007352 6 6 0.000001398 -0.000014874 0.000003563 7 1 0.000000083 0.000000135 0.000000374 8 1 0.000002673 -0.000000563 -0.000001664 9 1 0.000000925 -0.000000339 0.000000657 10 6 -0.000001898 0.000000926 0.000002644 11 6 0.000001199 0.000000116 -0.000002375 12 1 -0.000000642 0.000000204 -0.000000917 13 1 0.000001429 0.000000080 -0.000001065 14 1 0.000000159 0.000000011 -0.000000074 15 16 -0.000005386 0.000004592 -0.000015511 16 8 -0.000000010 -0.000000240 -0.000001000 17 8 0.000012698 -0.000009624 0.000012145 18 1 -0.000000310 0.000000473 0.000000334 19 1 0.000000017 0.000000049 0.000000019 ------------------------------------------------------------------- Cartesian Forces: Max 0.000016595 RMS 0.000005539 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000024276 RMS 0.000004579 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 --- -0.07499 0.00215 0.01082 0.01161 0.01249 Eigenvalues --- 0.01688 0.01837 0.01926 0.01959 0.02071 Eigenvalues --- 0.02530 0.02975 0.04214 0.04429 0.04713 Eigenvalues --- 0.05446 0.07219 0.07904 0.08495 0.08532 Eigenvalues --- 0.08610 0.10138 0.10339 0.10663 0.10776 Eigenvalues --- 0.10853 0.13988 0.14735 0.15126 0.16088 Eigenvalues --- 0.18493 0.22370 0.25907 0.26452 0.26828 Eigenvalues --- 0.26897 0.27045 0.27599 0.27924 0.28068 Eigenvalues --- 0.28529 0.36633 0.37091 0.39170 0.44804 Eigenvalues --- 0.50192 0.53860 0.62495 0.75610 0.76645 Eigenvalues --- 0.81659 Eigenvectors required to have negative eigenvalues: R6 R19 D28 D36 R2 1 -0.76459 0.23255 -0.18914 0.18346 -0.16939 D37 R1 R11 D1 D30 1 0.16461 0.16228 0.15560 -0.15018 -0.14112 Angle between quadratic step and forces= 82.03 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00039012 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63215 0.00001 0.00000 0.00000 0.00000 2.63214 R2 2.66454 0.00000 0.00000 0.00000 0.00000 2.66454 R3 2.04929 0.00000 0.00000 0.00000 0.00000 2.04929 R4 2.81134 0.00000 0.00000 -0.00001 -0.00001 2.81132 R5 2.06304 0.00000 0.00000 0.00000 0.00000 2.06304 R6 3.62398 -0.00001 0.00000 0.00026 0.00026 3.62425 R7 2.80998 0.00000 0.00000 -0.00001 -0.00001 2.80997 R8 2.53219 0.00000 0.00000 0.00001 0.00001 2.53220 R9 2.79568 0.00000 0.00000 0.00000 0.00000 2.79568 R10 2.53484 0.00000 0.00000 0.00000 0.00000 2.53484 R11 2.62151 0.00002 0.00000 0.00002 0.00002 2.62153 R12 2.06063 0.00000 0.00000 0.00001 0.00001 2.06064 R13 2.06060 0.00000 0.00000 0.00000 0.00000 2.06060 R14 2.04385 0.00000 0.00000 0.00000 0.00000 2.04385 R15 2.04208 0.00000 0.00000 0.00000 0.00000 2.04208 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 2.69534 0.00000 0.00000 0.00001 0.00001 2.69534 R19 2.78077 0.00001 0.00000 0.00002 0.00002 2.78079 A1 2.05871 0.00000 0.00000 0.00002 0.00002 2.05872 A2 2.11117 0.00000 0.00000 0.00000 0.00000 2.11117 A3 2.10175 0.00000 0.00000 0.00000 0.00000 2.10176 A4 2.08637 0.00000 0.00000 0.00009 0.00009 2.08647 A5 2.11137 0.00000 0.00000 -0.00002 -0.00002 2.11134 A6 1.67345 -0.00001 0.00000 -0.00005 -0.00005 1.67340 A7 2.04581 0.00000 0.00000 -0.00002 -0.00002 2.04579 A8 1.63250 0.00000 0.00000 -0.00015 -0.00015 1.63235 A9 1.66838 0.00001 0.00000 0.00003 0.00003 1.66841 A10 2.01006 0.00000 0.00000 0.00001 0.00001 2.01007 A11 2.10675 0.00000 0.00000 0.00000 0.00000 2.10675 A12 2.16631 0.00000 0.00000 -0.00001 -0.00001 2.16630 A13 2.01143 0.00000 0.00000 0.00000 0.00000 2.01144 A14 2.15275 0.00000 0.00000 0.00002 0.00002 2.15277 A15 2.11889 0.00000 0.00000 -0.00002 -0.00002 2.11887 A16 2.08800 0.00000 0.00000 -0.00002 -0.00002 2.08798 A17 2.02899 0.00000 0.00000 0.00000 0.00000 2.02899 A18 2.10213 0.00000 0.00000 0.00000 0.00000 2.10212 A19 2.08931 0.00000 0.00000 -0.00001 -0.00001 2.08930 A20 2.08355 0.00000 0.00000 0.00001 0.00001 2.08356 A21 2.10313 0.00000 0.00000 0.00000 0.00000 2.10313 A22 2.15400 0.00000 0.00000 0.00000 0.00000 2.15400 A23 2.15562 0.00000 0.00000 0.00000 0.00000 2.15561 A24 1.97357 0.00000 0.00000 0.00000 0.00000 1.97357 A25 2.15194 0.00000 0.00000 0.00000 0.00000 2.15194 A26 2.15883 0.00000 0.00000 0.00000 0.00000 2.15883 A27 1.97238 0.00000 0.00000 0.00000 0.00000 1.97238 A28 2.28111 0.00000 0.00000 -0.00003 -0.00003 2.28108 A29 2.09593 -0.00002 0.00000 -0.00010 -0.00010 2.09583 D1 -0.53203 0.00000 0.00000 0.00022 0.00022 -0.53181 D2 2.91655 0.00000 0.00000 0.00002 0.00002 2.91657 D3 1.16877 0.00000 0.00000 0.00003 0.00003 1.16880 D4 2.77167 0.00000 0.00000 0.00010 0.00010 2.77177 D5 -0.06293 0.00000 0.00000 -0.00010 -0.00010 -0.06303 D6 -1.81071 0.00000 0.00000 -0.00009 -0.00009 -1.81080 D7 0.02233 0.00000 0.00000 0.00000 0.00000 0.02233 D8 -2.99128 0.00000 0.00000 -0.00003 -0.00003 -2.99131 D9 3.00272 0.00000 0.00000 0.00012 0.00012 3.00284 D10 -0.01088 0.00000 0.00000 0.00008 0.00008 -0.01080 D11 0.51244 0.00000 0.00000 -0.00049 -0.00049 0.51195 D12 -2.61684 0.00000 0.00000 -0.00064 -0.00064 -2.61748 D13 -2.92480 0.00000 0.00000 -0.00030 -0.00030 -2.92510 D14 0.22910 0.00000 0.00000 -0.00045 -0.00045 0.22865 D15 -1.21199 0.00001 0.00000 -0.00035 -0.00035 -1.21234 D16 1.94192 0.00001 0.00000 -0.00050 -0.00050 1.94142 D17 -1.12044 0.00001 0.00000 0.00006 0.00006 -1.12037 D18 0.97737 0.00001 0.00000 0.00013 0.00013 0.97750 D19 3.03346 0.00000 0.00000 0.00009 0.00009 3.03355 D20 -0.01346 0.00000 0.00000 0.00052 0.00052 -0.01294 D21 -3.13905 0.00000 0.00000 0.00057 0.00057 -3.13848 D22 3.11535 0.00001 0.00000 0.00067 0.00067 3.11602 D23 -0.01025 0.00000 0.00000 0.00073 0.00073 -0.00952 D24 3.12205 0.00000 0.00000 0.00013 0.00013 3.12218 D25 -0.02165 0.00000 0.00000 0.00012 0.00012 -0.02153 D26 -0.00609 0.00000 0.00000 -0.00003 -0.00003 -0.00612 D27 3.13340 0.00000 0.00000 -0.00004 -0.00004 3.13336 D28 -0.47594 0.00000 0.00000 -0.00032 -0.00032 -0.47625 D29 3.04061 0.00000 0.00000 -0.00026 -0.00026 3.04035 D30 2.65000 0.00000 0.00000 -0.00037 -0.00037 2.64963 D31 -0.11663 0.00000 0.00000 -0.00032 -0.00032 -0.11695 D32 -3.13874 0.00000 0.00000 -0.00002 -0.00002 -3.13875 D33 -0.00749 0.00000 0.00000 -0.00001 -0.00001 -0.00750 D34 0.01980 0.00000 0.00000 0.00005 0.00005 0.01985 D35 -3.13213 0.00000 0.00000 0.00005 0.00005 -3.13208 D36 0.49152 0.00000 0.00000 0.00004 0.00004 0.49156 D37 -2.77952 0.00000 0.00000 0.00007 0.00007 -2.77944 D38 -3.04093 0.00000 0.00000 -0.00002 -0.00002 -3.04095 D39 -0.02878 0.00000 0.00000 0.00002 0.00002 -0.02877 D40 -1.84488 0.00000 0.00000 -0.00006 -0.00006 -1.84495 Item Value Threshold Converged? Maximum Force 0.000024 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.001167 0.001800 YES RMS Displacement 0.000390 0.001200 YES Predicted change in Energy=-5.655610D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3929 -DE/DX = 0.0 ! ! R2 R(1,6) 1.41 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0844 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4877 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0917 -DE/DX = 0.0 ! ! R6 R(2,17) 1.9177 -DE/DX = 0.0 ! ! R7 R(3,4) 1.487 -DE/DX = 0.0 ! ! R8 R(3,10) 1.34 -DE/DX = 0.0 ! ! R9 R(4,5) 1.4794 -DE/DX = 0.0 ! ! R10 R(4,11) 1.3414 -DE/DX = 0.0 ! ! R11 R(5,6) 1.3872 -DE/DX = 0.0 ! ! R12 R(5,12) 1.0904 -DE/DX = 0.0 ! ! R13 R(6,13) 1.0904 -DE/DX = 0.0 ! ! R14 R(7,10) 1.0816 -DE/DX = 0.0 ! ! R15 R(10,19) 1.0806 -DE/DX = 0.0 ! ! R16 R(11,14) 1.08 -DE/DX = 0.0 ! ! R17 R(11,18) 1.0796 -DE/DX = 0.0 ! ! R18 R(15,16) 1.4263 -DE/DX = 0.0 ! ! R19 R(15,17) 1.4715 -DE/DX = 0.0 ! ! A1 A(2,1,6) 117.9551 -DE/DX = 0.0 ! ! A2 A(2,1,8) 120.9612 -DE/DX = 0.0 ! ! A3 A(6,1,8) 120.4216 -DE/DX = 0.0 ! ! A4 A(1,2,3) 119.5405 -DE/DX = 0.0 ! ! A5 A(1,2,9) 120.9724 -DE/DX = 0.0 ! ! A6 A(1,2,17) 95.8816 -DE/DX = 0.0 ! ! A7 A(3,2,9) 117.2164 -DE/DX = 0.0 ! ! A8 A(3,2,17) 93.5354 -DE/DX = 0.0 ! ! A9 A(9,2,17) 95.5912 -DE/DX = 0.0 ! ! A10 A(2,3,4) 115.1679 -DE/DX = 0.0 ! ! A11 A(2,3,10) 120.7077 -DE/DX = 0.0 ! ! A12 A(4,3,10) 124.1203 -DE/DX = 0.0 ! ! A13 A(3,4,5) 115.2466 -DE/DX = 0.0 ! ! A14 A(3,4,11) 123.3437 -DE/DX = 0.0 ! ! A15 A(5,4,11) 121.4033 -DE/DX = 0.0 ! ! A16 A(4,5,6) 119.6338 -DE/DX = 0.0 ! ! A17 A(4,5,12) 116.2523 -DE/DX = 0.0 ! ! A18 A(6,5,12) 120.4429 -DE/DX = 0.0 ! ! A19 A(1,6,5) 119.7085 -DE/DX = 0.0 ! ! A20 A(1,6,13) 119.3787 -DE/DX = 0.0 ! ! A21 A(5,6,13) 120.5002 -DE/DX = 0.0 ! ! A22 A(3,10,7) 123.4151 -DE/DX = 0.0 ! ! A23 A(3,10,19) 123.5077 -DE/DX = 0.0 ! ! A24 A(7,10,19) 113.0771 -DE/DX = 0.0 ! ! A25 A(4,11,14) 123.2968 -DE/DX = 0.0 ! ! A26 A(4,11,18) 123.6917 -DE/DX = 0.0 ! ! A27 A(14,11,18) 113.0092 -DE/DX = 0.0 ! ! A28 A(16,15,17) 130.698 -DE/DX = 0.0 ! ! A29 A(2,17,15) 120.088 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -30.4831 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) 167.1059 -DE/DX = 0.0 ! ! D3 D(6,1,2,17) 66.9654 -DE/DX = 0.0 ! ! D4 D(8,1,2,3) 158.8052 -DE/DX = 0.0 ! ! D5 D(8,1,2,9) -3.6057 -DE/DX = 0.0 ! ! D6 D(8,1,2,17) -103.7463 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) 1.2795 -DE/DX = 0.0 ! ! D8 D(2,1,6,13) -171.3875 -DE/DX = 0.0 ! ! D9 D(8,1,6,5) 172.0433 -DE/DX = 0.0 ! ! D10 D(8,1,6,13) -0.6236 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) 29.3605 -DE/DX = 0.0 ! ! D12 D(1,2,3,10) -149.9341 -DE/DX = 0.0 ! ! D13 D(9,2,3,4) -167.5788 -DE/DX = 0.0 ! ! D14 D(9,2,3,10) 13.1267 -DE/DX = 0.0 ! ! D15 D(17,2,3,4) -69.4416 -DE/DX = 0.0 ! ! D16 D(17,2,3,10) 111.2638 -DE/DX = 0.0 ! ! D17 D(1,2,17,15) -64.1964 -DE/DX = 0.0 ! ! D18 D(3,2,17,15) 55.9995 -DE/DX = 0.0 ! ! D19 D(9,2,17,15) 173.8044 -DE/DX = 0.0 ! ! D20 D(2,3,4,5) -0.7709 -DE/DX = 0.0 ! ! D21 D(2,3,4,11) -179.8546 -DE/DX = 0.0 ! ! D22 D(10,3,4,5) 178.4964 -DE/DX = 0.0 ! ! D23 D(10,3,4,11) -0.5872 -DE/DX = 0.0 ! ! D24 D(2,3,10,7) 178.8801 -DE/DX = 0.0 ! ! D25 D(2,3,10,19) -1.2405 -DE/DX = 0.0 ! ! D26 D(4,3,10,7) -0.3487 -DE/DX = 0.0 ! ! D27 D(4,3,10,19) 179.5307 -DE/DX = 0.0 ! ! D28 D(3,4,5,6) -27.2691 -DE/DX = 0.0 ! ! D29 D(3,4,5,12) 174.2143 -DE/DX = 0.0 ! ! D30 D(11,4,5,6) 151.8339 -DE/DX = 0.0 ! ! D31 D(11,4,5,12) -6.6826 -DE/DX = 0.0 ! ! D32 D(3,4,11,14) -179.8364 -DE/DX = 0.0 ! ! D33 D(3,4,11,18) -0.4291 -DE/DX = 0.0 ! ! D34 D(5,4,11,14) 1.1347 -DE/DX = 0.0 ! ! D35 D(5,4,11,18) -179.458 -DE/DX = 0.0 ! ! D36 D(4,5,6,1) 28.1621 -DE/DX = 0.0 ! ! D37 D(4,5,6,13) -159.2546 -DE/DX = 0.0 ! ! D38 D(12,5,6,1) -174.2324 -DE/DX = 0.0 ! ! D39 D(12,5,6,13) -1.6491 -DE/DX = 0.0 ! ! D40 D(16,15,17,2) -105.704 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-286|Freq|RPM6|ZDO|C8H8O2S1|KSG115|14-Dec-20 17|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||T itle Card Required||0,1|C,0.527951438,-2.0357311738,-0.5518754686|C,0. 9862072806,-1.3291374778,0.5575481221|C,1.413998984,0.0869672633,0.399 8175316|C,0.727595497,0.8378706689,-0.6846617687|C,-0.2662351988,0.061 667161,-1.4582612491|C,-0.1245336189,-1.3136127549,-1.5721415419|H,2.7 204419662,1.6241068974,1.1012139072|H,0.5332608715,-3.1200894236,-0.56 38734144|H,1.3064827605,-1.8496712136,1.4621490724|C,2.3640160009,0.60 67454849,1.1890221345|C,0.9883391348,2.1220204912,-0.9714839411|H,-0.8 490913736,0.6196579565,-2.1917349649|H,-0.6161174351,-1.8555652558,-2. 3806316912|H,0.4874914662,2.6674477196,-1.7577014716|S,-1.6279415541,0 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2,-0.00000111,0.00000387,-0.00001570,-0.00000735,-0.00000140,0.0000148 7,-0.00000356,-0.00000008,-0.00000014,-0.00000037,-0.00000267,0.000000 56,0.00000166,-0.00000093,0.00000034,-0.00000066,0.00000190,-0.0000009 3,-0.00000264,-0.00000120,-0.00000012,0.00000238,0.00000064,-0.0000002 0,0.00000092,-0.00000143,-0.00000008,0.00000107,-0.00000016,-0.0000000 1,0.00000007,0.00000539,-0.00000459,0.00001551,0.00000001,0.00000024,0 .00000100,-0.00001270,0.00000962,-0.00001215,0.00000031,-0.00000047,-0 .00000033,-0.00000002,-0.00000005,-0.00000002|||@ There ain't no surer way to find out whether you like people or hate them than to travel with them. -- Mark Twain Job cpu time: 0 days 0 hours 0 minutes 5.0 seconds. File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Dec 14 16:28:30 2017.