Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4196. 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 26-Jan-2018 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %chk=\\icnas2.cc.ic.ac.uk\mg5715\Desktop\computational lab\exercise 3\exo_1\TS_p m6.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=grid=ult rafine pop=full gfprint ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,24=100,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=3,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=1/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.58749 -1.52168 0.05024 C 0.5681 -0.59763 0.42629 C 0.86846 0.79034 0.41287 C 2.16758 1.22028 -0.00183 C 3.13976 0.30604 -0.33305 C 2.84336 -1.0825 -0.30477 H 1.35731 -2.58644 0.05871 H 2.3764 2.29005 -0.03835 H 4.1364 0.63017 -0.62696 H 3.62479 -1.79418 -0.57392 C -0.14931 1.74911 0.68265 H -0.91376 1.58632 1.43432 H -0.0553 2.77054 0.3318 C -0.7731 -1.06311 0.71464 H -1.17099 -0.7458 1.69418 H -0.91398 -2.15125 0.66326 O -1.41332 1.09826 -0.75853 S -2.03255 -0.29208 -0.54219 O -3.26594 -0.36467 0.23973 Add virtual bond connecting atoms O17 and C11 Dist= 3.83D+00. Add virtual bond connecting atoms S18 and C14 Dist= 3.66D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4263 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.377 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0894 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4202 calculate D2E/DX2 analytically ! ! R5 R(2,14) 1.4487 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4299 calculate D2E/DX2 analytically ! ! R7 R(3,11) 1.424 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.375 calculate D2E/DX2 analytically ! ! R9 R(4,8) 1.0906 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.4201 calculate D2E/DX2 analytically ! ! R11 R(5,9) 1.0885 calculate D2E/DX2 analytically ! ! R12 R(6,10) 1.0907 calculate D2E/DX2 analytically ! ! R13 R(11,12) 1.0844 calculate D2E/DX2 analytically ! ! R14 R(11,13) 1.0841 calculate D2E/DX2 analytically ! ! R15 R(11,17) 2.0244 calculate D2E/DX2 analytically ! ! R16 R(14,15) 1.1039 calculate D2E/DX2 analytically ! ! R17 R(14,16) 1.0984 calculate D2E/DX2 analytically ! ! R18 R(14,18) 1.9392 calculate D2E/DX2 analytically ! ! R19 R(17,18) 1.5373 calculate D2E/DX2 analytically ! ! R20 R(18,19) 1.4622 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.8754 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 118.6944 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 120.4272 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 118.6539 calculate D2E/DX2 analytically ! ! A5 A(1,2,14) 120.397 calculate D2E/DX2 analytically ! ! A6 A(3,2,14) 120.7784 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 119.2591 calculate D2E/DX2 analytically ! ! A8 A(2,3,11) 120.336 calculate D2E/DX2 analytically ! ! A9 A(4,3,11) 120.1229 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 120.8187 calculate D2E/DX2 analytically ! ! A11 A(3,4,8) 118.5959 calculate D2E/DX2 analytically ! ! A12 A(5,4,8) 120.581 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 119.8512 calculate D2E/DX2 analytically ! ! A14 A(4,5,9) 120.9601 calculate D2E/DX2 analytically ! ! A15 A(6,5,9) 119.1864 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 120.4867 calculate D2E/DX2 analytically ! ! A17 A(1,6,10) 120.5939 calculate D2E/DX2 analytically ! ! A18 A(5,6,10) 118.9185 calculate D2E/DX2 analytically ! ! A19 A(3,11,12) 122.2819 calculate D2E/DX2 analytically ! ! A20 A(3,11,13) 120.7351 calculate D2E/DX2 analytically ! ! A21 A(3,11,17) 95.4468 calculate D2E/DX2 analytically ! ! A22 A(12,11,13) 115.2722 calculate D2E/DX2 analytically ! ! A23 A(12,11,17) 90.289 calculate D2E/DX2 analytically ! ! A24 A(13,11,17) 97.2773 calculate D2E/DX2 analytically ! ! A25 A(2,14,15) 114.7071 calculate D2E/DX2 analytically ! ! A26 A(2,14,16) 115.324 calculate D2E/DX2 analytically ! ! A27 A(2,14,18) 110.1536 calculate D2E/DX2 analytically ! ! A28 A(15,14,16) 106.2627 calculate D2E/DX2 analytically ! ! A29 A(15,14,18) 103.1049 calculate D2E/DX2 analytically ! ! A30 A(16,14,18) 106.2763 calculate D2E/DX2 analytically ! ! A31 A(11,17,18) 116.2368 calculate D2E/DX2 analytically ! ! A32 A(14,18,17) 100.9059 calculate D2E/DX2 analytically ! ! A33 A(14,18,19) 100.4589 calculate D2E/DX2 analytically ! ! A34 A(17,18,19) 117.383 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.7266 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,14) 176.0147 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) -179.9001 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,14) -4.612 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -1.4597 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,10) 178.8731 calculate D2E/DX2 analytically ! ! D7 D(7,1,6,5) 179.1778 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,10) -0.4894 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) 1.3009 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,11) 175.2099 calculate D2E/DX2 analytically ! ! D11 D(14,2,3,4) -173.9686 calculate D2E/DX2 analytically ! ! D12 D(14,2,3,11) -0.0596 calculate D2E/DX2 analytically ! ! D13 D(1,2,14,15) 126.5192 calculate D2E/DX2 analytically ! ! D14 D(1,2,14,16) 2.5493 calculate D2E/DX2 analytically ! ! D15 D(1,2,14,18) -117.7132 calculate D2E/DX2 analytically ! ! D16 D(3,2,14,15) -58.2938 calculate D2E/DX2 analytically ! ! D17 D(3,2,14,16) 177.7364 calculate D2E/DX2 analytically ! ! D18 D(3,2,14,18) 57.4738 calculate D2E/DX2 analytically ! ! D19 D(2,3,4,5) -2.6693 calculate D2E/DX2 analytically ! ! D20 D(2,3,4,8) 178.0831 calculate D2E/DX2 analytically ! ! D21 D(11,3,4,5) -176.5916 calculate D2E/DX2 analytically ! ! D22 D(11,3,4,8) 4.1609 calculate D2E/DX2 analytically ! ! D23 D(2,3,11,12) 38.3649 calculate D2E/DX2 analytically ! ! D24 D(2,3,11,13) -157.2465 calculate D2E/DX2 analytically ! ! D25 D(2,3,11,17) -55.4326 calculate D2E/DX2 analytically ! ! D26 D(4,3,11,12) -147.7788 calculate D2E/DX2 analytically ! ! D27 D(4,3,11,13) 16.6097 calculate D2E/DX2 analytically ! ! D28 D(4,3,11,17) 118.4237 calculate D2E/DX2 analytically ! ! D29 D(3,4,5,6) 1.9699 calculate D2E/DX2 analytically ! ! D30 D(3,4,5,9) -178.5793 calculate D2E/DX2 analytically ! ! D31 D(8,4,5,6) -178.7974 calculate D2E/DX2 analytically ! ! D32 D(8,4,5,9) 0.6534 calculate D2E/DX2 analytically ! ! D33 D(4,5,6,1) 0.1023 calculate D2E/DX2 analytically ! ! D34 D(4,5,6,10) 179.775 calculate D2E/DX2 analytically ! ! D35 D(9,5,6,1) -179.3583 calculate D2E/DX2 analytically ! ! D36 D(9,5,6,10) 0.3144 calculate D2E/DX2 analytically ! ! D37 D(3,11,17,18) 67.8729 calculate D2E/DX2 analytically ! ! D38 D(12,11,17,18) -54.6064 calculate D2E/DX2 analytically ! ! D39 D(13,11,17,18) -170.1397 calculate D2E/DX2 analytically ! ! D40 D(2,14,18,17) -34.8252 calculate D2E/DX2 analytically ! ! D41 D(2,14,18,19) -155.6141 calculate D2E/DX2 analytically ! ! D42 D(15,14,18,17) 88.0347 calculate D2E/DX2 analytically ! ! D43 D(15,14,18,19) -32.7542 calculate D2E/DX2 analytically ! ! D44 D(16,14,18,17) -160.4035 calculate D2E/DX2 analytically ! ! D45 D(16,14,18,19) 78.8076 calculate D2E/DX2 analytically ! ! D46 D(11,17,18,14) -20.9166 calculate D2E/DX2 analytically ! ! D47 D(11,17,18,19) 87.022 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 111 maximum allowed number of steps= 114. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.587492 -1.521679 0.050241 2 6 0 0.568099 -0.597630 0.426293 3 6 0 0.868456 0.790342 0.412872 4 6 0 2.167578 1.220275 -0.001826 5 6 0 3.139756 0.306041 -0.333051 6 6 0 2.843361 -1.082500 -0.304773 7 1 0 1.357309 -2.586440 0.058713 8 1 0 2.376404 2.290047 -0.038349 9 1 0 4.136404 0.630170 -0.626956 10 1 0 3.624787 -1.794179 -0.573915 11 6 0 -0.149313 1.749114 0.682652 12 1 0 -0.913757 1.586322 1.434321 13 1 0 -0.055298 2.770541 0.331804 14 6 0 -0.773099 -1.063109 0.714640 15 1 0 -1.170989 -0.745804 1.694179 16 1 0 -0.913977 -2.151247 0.663257 17 8 0 -1.413318 1.098261 -0.758526 18 16 0 -2.032548 -0.292080 -0.542185 19 8 0 -3.265942 -0.364668 0.239729 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.426339 0.000000 3 C 2.448256 1.420162 0.000000 4 C 2.803127 2.458942 1.429872 0.000000 5 C 2.428373 2.829601 2.439211 1.375014 0.000000 6 C 1.376997 2.438519 2.814747 2.418932 1.420104 7 H 1.089391 2.171021 3.430315 3.892465 3.420094 8 H 3.893518 3.438683 2.174080 1.090575 2.146121 9 H 3.403822 3.917860 3.433130 2.148322 1.088461 10 H 2.148115 3.431543 3.905235 3.396716 2.168916 11 C 3.756930 2.467308 1.424036 2.473088 3.732571 12 H 4.222747 2.825184 2.203004 3.419230 4.603661 13 H 4.604475 3.426679 2.186568 2.730533 4.089519 14 C 2.494815 1.448664 2.494203 3.791404 4.275823 15 H 3.303594 2.157294 2.856716 4.229412 4.878377 16 H 2.651319 2.160191 3.448580 4.615786 4.843929 17 O 4.064856 2.864586 2.583308 3.662007 4.641026 18 S 3.868795 2.791895 3.240308 4.496695 5.210971 19 O 4.993035 3.845640 4.296193 5.665115 6.466134 6 7 8 9 10 6 C 0.000000 7 H 2.145299 0.000000 8 H 3.415129 4.982780 0.000000 9 H 2.170023 4.305821 2.489829 0.000000 10 H 1.090665 2.483818 4.304206 2.478313 0.000000 11 C 4.236643 4.632088 2.681734 4.618926 5.327074 12 H 4.925748 4.945905 3.672757 5.537799 6.004930 13 H 4.863474 5.546826 2.506205 4.803205 5.932961 14 C 3.757441 2.699892 4.661547 5.363795 4.640715 15 H 4.497130 3.529161 4.980165 5.953939 5.407662 16 H 4.024536 2.390315 5.571710 5.908238 4.717888 17 O 4.804261 4.682016 4.037450 5.570981 5.812297 18 S 4.945262 4.137185 5.134208 6.238085 5.853439 19 O 6.175382 5.132591 6.241867 7.519014 7.084325 11 12 13 14 15 11 C 0.000000 12 H 1.084381 0.000000 13 H 1.084088 1.831630 0.000000 14 C 2.880752 2.749038 3.919014 0.000000 15 H 2.879518 2.360616 3.932622 1.103855 0.000000 16 H 3.974658 3.816276 5.007114 1.098422 1.761853 17 O 2.024429 2.301378 2.414448 2.692883 3.078159 18 S 3.035337 2.947315 3.748736 1.939151 2.439154 19 O 3.791785 3.281187 4.488457 2.632038 2.578666 16 17 18 19 16 H 0.000000 17 O 3.581914 0.000000 18 S 2.482095 1.537302 0.000000 19 O 2.983786 2.562985 1.462163 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.587492 -1.521679 0.050241 2 6 0 0.568099 -0.597630 0.426293 3 6 0 0.868456 0.790342 0.412872 4 6 0 2.167578 1.220275 -0.001826 5 6 0 3.139756 0.306041 -0.333051 6 6 0 2.843361 -1.082500 -0.304773 7 1 0 1.357309 -2.586440 0.058713 8 1 0 2.376404 2.290047 -0.038349 9 1 0 4.136404 0.630170 -0.626956 10 1 0 3.624787 -1.794179 -0.573915 11 6 0 -0.149313 1.749114 0.682652 12 1 0 -0.913757 1.586322 1.434321 13 1 0 -0.055298 2.770541 0.331804 14 6 0 -0.773099 -1.063109 0.714640 15 1 0 -1.170989 -0.745804 1.694179 16 1 0 -0.913977 -2.151247 0.663257 17 8 0 -1.413318 1.098261 -0.758526 18 16 0 -2.032548 -0.292080 -0.542185 19 8 0 -3.265942 -0.364668 0.239729 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2738964 0.6813102 0.5769433 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 2.999924879751 -2.875556441878 0.094941601797 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 1.073551237133 -1.129356954594 0.805576893521 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 1.641143632868 1.493530022044 0.780214879092 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 4.096128402421 2.305985719006 -0.003450768764 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 5.933278625135 0.578333891119 -0.629375307129 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 5.373173324370 -2.045628339471 -0.575937631543 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 2.564942107883 -4.887663141519 0.110951361595 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 4.490752292993 4.327561835124 -0.072469236315 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 7.816670378191 1.190848987676 -1.184775266214 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H10 Shell 10 S 6 bf 28 - 28 6.849854496640 -3.390506701006 -1.084542302400 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 C11 Shell 11 SP 6 bf 29 - 32 -0.282161096421 3.305346469930 1.290025195222 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 33 - 33 -1.726750891392 2.997714131249 2.710473747802 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 34 - 34 -0.104498550232 5.235563769837 0.627018560951 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 C14 Shell 14 SP 6 bf 35 - 38 -1.460945647233 -2.008984858990 1.350473754760 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 H15 Shell 15 S 6 bf 39 - 39 -2.212848795703 -1.409365330285 3.201534201241 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 H16 Shell 16 S 6 bf 40 - 40 -1.727166425517 -4.065267681527 1.253373956874 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 O17 Shell 17 SP 6 bf 41 - 44 -2.670784341212 2.075412477623 -1.433406533518 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 S18 Shell 18 SPD 6 bf 45 - 53 -3.840959377988 -0.551951277767 -1.024581292204 0.1312982083D+02 -0.9737395526D-02 -0.8104943356D-02 0.6633434386D-02 0.3780719926D+01 -0.7265876782D-01 -0.1715478915D-01 0.5958177963D-01 0.1487051804D+01 -0.1716155198D+00 0.7369785762D-01 0.2401949582D+00 0.6796332161D+00 0.1289776243D+00 0.3965149986D+00 0.4648114679D+00 0.3382303503D+00 0.7288614510D+00 0.4978084880D+00 0.3434092326D+00 0.1737022754D+00 0.3013317422D+00 0.1174825823D+00 0.5389056980D-01 Atom O19 Shell 19 SP 6 bf 54 - 57 -6.171736247939 -0.689122786157 0.453022027266 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.8656597040 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Nonelectrostatic core Hamiltonian diagonalized for initial guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.953856702944E-02 A.U. after 22 cycles NFock= 21 Conv=0.89D-08 -V/T= 0.9997 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=1.39D-02 Max=1.13D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.70D-03 Max=5.80D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.24D-03 Max=9.01D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.98D-04 Max=5.92D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.95D-05 Max=1.07D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.64D-05 Max=2.27D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.95D-06 Max=9.73D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.44D-06 Max=2.95D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.92D-07 Max=8.83D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 42 RMS=1.80D-07 Max=1.64D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 20 RMS=5.46D-08 Max=6.15D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 1 RMS=1.25D-08 Max=9.39D-08 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=2.16D-09 Max=1.44D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 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 -- -1.14246 -1.11383 -1.03322 -1.00563 -0.99998 Alpha occ. eigenvalues -- -0.91159 -0.86993 -0.79305 -0.76397 -0.71530 Alpha occ. eigenvalues -- -0.64517 -0.61802 -0.59652 -0.57336 -0.54850 Alpha occ. eigenvalues -- -0.54097 -0.53025 -0.52600 -0.51628 -0.49058 Alpha occ. eigenvalues -- -0.47670 -0.46729 -0.45362 -0.43270 -0.40435 Alpha occ. eigenvalues -- -0.39945 -0.37619 -0.35692 -0.30196 Alpha virt. eigenvalues -- -0.05330 -0.00694 0.00898 0.04049 0.05947 Alpha virt. eigenvalues -- 0.07945 0.09101 0.12652 0.13114 0.15323 Alpha virt. eigenvalues -- 0.15823 0.15976 0.16090 0.17310 0.18636 Alpha virt. eigenvalues -- 0.18947 0.19011 0.19474 0.19800 0.20691 Alpha virt. eigenvalues -- 0.21243 0.21322 0.22362 0.25777 0.26502 Alpha virt. eigenvalues -- 0.27666 0.27942 0.30925 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.14246 -1.11383 -1.03322 -1.00563 -0.99998 1 1 C 1S 0.10672 0.32597 0.14582 0.13456 -0.35271 2 1PX -0.02167 0.02374 0.12660 0.09338 0.08705 3 1PY 0.04259 0.12282 0.01732 0.00189 -0.01739 4 1PZ 0.00686 0.00069 -0.03545 -0.03027 -0.02846 5 2 C 1S 0.20949 0.34712 -0.17357 -0.11039 -0.36343 6 1PX -0.03360 0.10265 0.12047 0.05504 0.04274 7 1PY 0.02433 0.04771 -0.08108 -0.08558 0.17330 8 1PZ -0.00618 -0.02792 -0.03063 -0.03192 0.00026 9 3 C 1S 0.17344 0.37113 -0.24206 -0.26808 0.19214 10 1PX -0.02663 0.06470 0.15548 0.06137 0.08876 11 1PY -0.03812 -0.06555 -0.03046 -0.05448 0.20520 12 1PZ -0.00292 -0.02774 -0.03545 -0.02784 -0.02570 13 4 C 1S 0.09057 0.34294 0.08978 -0.06054 0.39134 14 1PX -0.02553 -0.03254 0.12282 0.10907 0.00087 15 1PY -0.03226 -0.11689 -0.07162 -0.04410 -0.00538 16 1PZ 0.00596 0.00750 -0.03860 -0.03792 0.00101 17 5 C 1S 0.06941 0.32153 0.28875 0.16017 0.24361 18 1PX -0.03283 -0.11784 -0.03352 0.00472 -0.05473 19 1PY -0.00703 -0.03083 -0.05990 -0.07616 0.11143 20 1PZ 0.00943 0.03473 0.00784 -0.00548 0.02144 21 6 C 1S 0.07268 0.32248 0.31253 0.24565 -0.07476 22 1PX -0.02961 -0.09048 -0.01803 -0.01478 0.10096 23 1PY 0.01826 0.07726 0.05456 0.01668 0.11094 24 1PZ 0.00941 0.03103 0.00817 0.00436 -0.02546 25 7 H 1S 0.03491 0.09408 0.04410 0.04940 -0.16369 26 8 H 1S 0.02659 0.10379 0.01674 -0.03970 0.17704 27 9 H 1S 0.01714 0.09145 0.10704 0.06429 0.10006 28 10 H 1S 0.01830 0.09277 0.11775 0.10043 -0.03139 29 11 C 1S 0.11273 0.14544 -0.31637 -0.26016 0.22231 30 1PX 0.00774 0.06797 -0.02844 -0.08240 0.06613 31 1PY -0.05171 -0.05415 0.07338 0.03680 0.00541 32 1PZ -0.00797 -0.01567 0.01418 -0.01170 -0.02395 33 12 H 1S 0.06190 0.04404 -0.14007 -0.09555 0.06817 34 13 H 1S 0.03306 0.05169 -0.11576 -0.10326 0.11341 35 14 C 1S 0.23124 0.06991 -0.17293 -0.10633 -0.33680 36 1PX -0.01985 0.10039 -0.06708 -0.02024 -0.11315 37 1PY 0.06134 0.01414 -0.05570 -0.01140 0.01545 38 1PZ -0.04587 -0.00069 0.00732 -0.02170 0.01359 39 15 H 1S 0.10323 0.01840 -0.07222 -0.05950 -0.12201 40 16 H 1S 0.08156 0.02350 -0.04710 -0.04225 -0.15738 41 17 O 1S 0.31830 -0.08698 -0.34429 0.59219 0.18284 42 1PX -0.07415 0.05198 -0.02644 -0.08560 -0.01350 43 1PY -0.17013 0.05346 0.07672 -0.17198 -0.02325 44 1PZ 0.06975 -0.00642 -0.04941 -0.00020 0.01940 45 18 S 1S 0.58623 -0.21407 0.03407 0.09216 0.02346 46 1PX -0.07374 0.09415 -0.25130 0.19242 -0.04444 47 1PY 0.11804 -0.04075 -0.11542 0.23601 0.09623 48 1PZ 0.17271 -0.05898 0.07850 -0.12884 -0.03687 49 1D 0 -0.02253 0.00767 0.00905 -0.02402 -0.00777 50 1D+1 -0.04156 0.02517 -0.03886 0.01786 -0.01302 51 1D-1 -0.01573 0.00587 0.00255 -0.01125 0.00148 52 1D+2 0.01979 -0.01019 0.03945 -0.05403 -0.00732 53 1D-2 0.02727 -0.01067 -0.01230 0.03320 0.01544 54 19 O 1S 0.42647 -0.22728 0.40007 -0.32854 0.04445 55 1PX 0.22779 -0.10141 0.10768 -0.07361 0.00629 56 1PY 0.03025 -0.01271 -0.00762 0.03024 0.01860 57 1PZ -0.11838 0.06197 -0.08172 0.04050 -0.01874 6 7 8 9 10 O O O O O Eigenvalues -- -0.91159 -0.86993 -0.79305 -0.76397 -0.71530 1 1 C 1S 0.26443 -0.18325 0.31909 0.07635 0.11261 2 1PX 0.17637 0.12279 -0.01230 -0.23718 -0.14680 3 1PY -0.02772 -0.06155 -0.19170 0.02895 0.05831 4 1PZ -0.05305 -0.04365 -0.00933 0.08174 0.03548 5 2 C 1S -0.12123 -0.17706 -0.20709 0.19099 0.08544 6 1PX 0.14482 -0.23861 0.01079 0.02733 0.13444 7 1PY 0.02804 -0.04538 -0.31151 -0.17197 -0.04602 8 1PZ -0.03487 0.06397 -0.03005 0.00805 -0.08750 9 3 C 1S 0.07222 -0.19156 -0.19958 -0.21559 -0.11129 10 1PX -0.15831 -0.18034 0.14400 -0.11337 -0.08795 11 1PY 0.11629 0.12707 0.29230 -0.07818 -0.08350 12 1PZ 0.05031 0.05983 -0.04017 0.03293 0.02909 13 4 C 1S -0.30085 -0.14257 0.30462 -0.06170 -0.08621 14 1PX -0.13419 0.15787 0.03895 0.24535 0.16089 15 1PY 0.03871 -0.00461 0.18870 -0.03677 -0.07036 16 1PZ 0.04094 -0.05221 -0.00727 -0.08004 -0.05349 17 5 C 1S -0.22580 0.30076 -0.13127 0.22934 0.13424 18 1PX 0.04115 0.12068 -0.08655 0.07864 0.03477 19 1PY -0.20782 -0.12539 0.21708 0.13100 0.09451 20 1PZ -0.02174 -0.04354 0.03397 -0.01902 -0.00807 21 6 C 1S 0.30322 0.26459 -0.09573 -0.20359 -0.16538 22 1PX -0.08292 0.17746 -0.17214 -0.00120 -0.08278 23 1PY -0.15222 0.08577 -0.18402 0.13949 0.11034 24 1PZ 0.01819 -0.05105 0.04187 0.00903 0.02568 25 7 H 1S 0.11176 -0.06004 0.25665 0.04813 0.03402 26 8 H 1S -0.12790 -0.04577 0.25339 -0.01846 -0.06233 27 9 H 1S -0.11076 0.18337 -0.07288 0.17261 0.09974 28 10 H 1S 0.15515 0.16693 -0.05069 -0.14807 -0.16190 29 11 C 1S 0.39239 0.28981 0.13087 0.17568 0.15676 30 1PX 0.00290 -0.07669 -0.01072 -0.16622 -0.09094 31 1PY 0.01468 0.04464 0.16758 0.09700 0.07054 32 1PZ 0.00977 0.04709 -0.00385 0.03025 0.10373 33 12 H 1S 0.17695 0.18407 0.05379 0.15376 0.14730 34 13 H 1S 0.18475 0.14370 0.15573 0.12641 0.08834 35 14 C 1S -0.32826 0.34424 0.13747 -0.07454 -0.24216 36 1PX -0.02209 -0.08342 -0.08143 0.20326 -0.00420 37 1PY 0.00903 -0.00873 -0.14177 -0.03222 0.09182 38 1PZ 0.00296 0.03720 0.00726 0.03656 -0.17156 39 15 H 1S -0.13566 0.19193 0.06238 -0.05865 -0.18288 40 16 H 1S -0.15015 0.16536 0.15323 -0.03225 -0.16232 41 17 O 1S 0.07597 -0.13040 -0.00072 0.29220 -0.37097 42 1PX 0.02598 0.05875 -0.00236 0.05979 -0.09085 43 1PY 0.04857 0.02526 0.01156 0.18255 -0.21107 44 1PZ 0.03795 0.05787 0.00790 0.02026 0.04723 45 18 S 1S -0.06258 0.04422 0.05044 -0.32453 0.39010 46 1PX -0.09767 0.10243 0.03099 -0.11532 0.03698 47 1PY 0.05188 -0.09448 -0.03679 0.06102 0.00764 48 1PZ -0.02010 0.07658 0.01719 -0.01257 -0.04735 49 1D 0 -0.00328 0.01146 0.00286 -0.00527 -0.00567 50 1D+1 -0.01847 0.02499 0.00721 -0.01926 0.00338 51 1D-1 0.00857 -0.00004 -0.00386 0.01013 0.00532 52 1D+2 0.00626 0.00153 -0.00637 0.01117 -0.00499 53 1D-2 0.00808 -0.01535 -0.00593 0.00328 0.00432 54 19 O 1S 0.13694 -0.13607 -0.07545 0.33505 -0.35018 55 1PX 0.00025 0.01505 0.01901 -0.10908 0.14803 56 1PY 0.01564 -0.02373 -0.01284 0.01623 0.02241 57 1PZ -0.02234 0.03579 0.00502 0.03399 -0.11124 11 12 13 14 15 O O O O O Eigenvalues -- -0.64517 -0.61802 -0.59652 -0.57336 -0.54850 1 1 C 1S 0.04871 0.04706 -0.17806 -0.00384 0.00959 2 1PX -0.10550 0.28229 0.00972 0.03947 -0.10788 3 1PY -0.27862 -0.10706 0.23745 0.05459 0.00837 4 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0.00000 0.00000 0.00000 0.00000 54 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 1D-1 0.04249 52 1D+2 0.00000 0.08146 53 1D-2 0.00000 0.00000 0.12476 54 19 O 1S 0.00000 0.00000 0.00000 1.88412 55 1PX 0.00000 0.00000 0.00000 0.00000 1.45277 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 56 1PY 1.71613 57 1PZ 0.00000 1.68853 Gross orbital populations: 1 1 1 C 1S 1.11166 2 1PX 1.00233 3 1PY 1.08132 4 1PZ 1.06843 5 2 C 1S 1.08675 6 1PX 0.91344 7 1PY 0.92571 8 1PZ 0.86522 9 3 C 1S 1.08773 10 1PX 0.98824 11 1PY 0.98968 12 1PZ 1.11223 13 4 C 1S 1.10829 14 1PX 0.96052 15 1PY 1.05580 16 1PZ 0.93389 17 5 C 1S 1.10534 18 1PX 1.06689 19 1PY 0.99091 20 1PZ 1.05553 21 6 C 1S 1.10850 22 1PX 1.00708 23 1PY 1.00269 24 1PZ 0.92656 25 7 H 1S 0.83643 26 8 H 1S 0.85499 27 9 H 1S 0.84167 28 10 H 1S 0.85600 29 11 C 1S 1.15637 30 1PX 0.90380 31 1PY 1.03811 32 1PZ 0.85039 33 12 H 1S 0.85091 34 13 H 1S 0.85102 35 14 C 1S 1.13881 36 1PX 1.09180 37 1PY 1.20228 38 1PZ 1.19593 39 15 H 1S 0.79719 40 16 H 1S 0.81446 41 17 O 1S 1.90764 42 1PX 1.66539 43 1PY 1.49891 44 1PZ 1.61833 45 18 S 1S 1.81899 46 1PX 0.75236 47 1PY 0.80893 48 1PZ 0.96066 49 1D 0 0.06087 50 1D+1 0.08276 51 1D-1 0.04249 52 1D+2 0.08146 53 1D-2 0.12476 54 19 O 1S 1.88412 55 1PX 1.45277 56 1PY 1.71613 57 1PZ 1.68853 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.263738 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.791117 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.177877 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.058510 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.218673 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.044825 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 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.836427 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.854993 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.841671 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.856002 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 3.948658 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.850912 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 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 H 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 0.851025 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.628830 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.797189 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.814462 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.690273 0.000000 18 S 0.000000 0.000000 0.000000 0.000000 0.000000 4.733273 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 O 0.000000 18 S 0.000000 19 O 6.741544 Mulliken charges: 1 1 C -0.263738 2 C 0.208883 3 C -0.177877 4 C -0.058510 5 C -0.218673 6 C -0.044825 7 H 0.163573 8 H 0.145007 9 H 0.158329 10 H 0.143998 11 C 0.051342 12 H 0.149088 13 H 0.148975 14 C -0.628830 15 H 0.202811 16 H 0.185538 17 O -0.690273 18 S 1.266727 19 O -0.741544 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.100165 2 C 0.208883 3 C -0.177877 4 C 0.086497 5 C -0.060344 6 C 0.099173 11 C 0.349405 14 C -0.240480 17 O -0.690273 18 S 1.266727 19 O -0.741544 APT charges: 1 1 C -0.263738 2 C 0.208883 3 C -0.177877 4 C -0.058510 5 C -0.218673 6 C -0.044825 7 H 0.163573 8 H 0.145007 9 H 0.158329 10 H 0.143998 11 C 0.051342 12 H 0.149088 13 H 0.148975 14 C -0.628830 15 H 0.202811 16 H 0.185538 17 O -0.690273 18 S 1.266727 19 O -0.741544 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.100165 2 C 0.208883 3 C -0.177877 4 C 0.086497 5 C -0.060344 6 C 0.099173 11 C 0.349405 14 C -0.240480 17 O -0.690273 18 S 1.266727 19 O -0.741544 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.2954 Y= -0.0233 Z= 0.4013 Tot= 5.3106 N-N= 3.388656597040D+02 E-N=-6.063317261768D+02 KE=-3.421107338800D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.142462 -0.946373 2 O -1.113828 -1.074272 3 O -1.033223 -0.952256 4 O -1.005629 -0.883034 5 O -0.999981 -0.994086 6 O -0.911593 -0.903304 7 O -0.869929 -0.861104 8 O -0.793050 -0.778479 9 O -0.763973 -0.704331 10 O -0.715303 -0.658038 11 O -0.645171 -0.623411 12 O -0.618016 -0.570385 13 O -0.596520 -0.601313 14 O -0.573358 -0.505296 15 O -0.548498 -0.472140 16 O -0.540967 -0.523197 17 O -0.530252 -0.507886 18 O -0.526004 -0.445874 19 O -0.516284 -0.459667 20 O -0.490578 -0.430447 21 O -0.476700 -0.420069 22 O -0.467287 -0.432946 23 O -0.453623 -0.441303 24 O -0.432696 -0.333380 25 O -0.404353 -0.260307 26 O -0.399447 -0.319135 27 O -0.376186 -0.366978 28 O -0.356924 -0.354202 29 O -0.301963 -0.282325 30 V -0.053297 -0.278319 31 V -0.006936 -0.268047 32 V 0.008977 -0.268845 33 V 0.040487 -0.136838 34 V 0.059471 -0.121927 35 V 0.079451 -0.190412 36 V 0.091010 -0.111996 37 V 0.126521 -0.199012 38 V 0.131144 -0.206442 39 V 0.153226 -0.238470 40 V 0.158235 -0.205799 41 V 0.159759 -0.227874 42 V 0.160901 -0.178034 43 V 0.173102 -0.202833 44 V 0.186357 -0.241299 45 V 0.189473 -0.245231 46 V 0.190107 -0.249096 47 V 0.194739 -0.249746 48 V 0.197998 -0.245688 49 V 0.206909 -0.222130 50 V 0.212434 -0.212522 51 V 0.213216 -0.231639 52 V 0.223617 -0.257137 53 V 0.257774 -0.088325 54 V 0.265019 -0.112739 55 V 0.276656 -0.113322 56 V 0.279422 -0.097546 57 V 0.309254 -0.031819 Total kinetic energy from orbitals=-3.421107338800D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 139.401 14.886 107.597 -4.478 2.769 40.991 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 -0.000030103 -0.000036030 0.000010081 2 6 -0.000075448 -0.000065820 0.000004285 3 6 0.000027413 0.000017983 0.000018469 4 6 0.000021088 0.000041366 -0.000006339 5 6 0.000017567 -0.000014241 -0.000011113 6 6 0.000025759 0.000008641 -0.000010284 7 1 -0.000000628 0.000008279 -0.000006383 8 1 -0.000001854 -0.000008586 -0.000006050 9 1 0.000016842 0.000002020 0.000002719 10 1 0.000012403 -0.000007638 0.000000132 11 6 -0.033871513 -0.017334682 -0.038482430 12 1 0.000020337 -0.000036170 0.000009961 13 1 -0.000004610 -0.000020471 -0.000036948 14 6 -0.000005271 -0.000033615 -0.000000233 15 1 0.000007560 0.000003009 -0.000025423 16 1 0.000023648 0.000044961 0.000014762 17 8 0.033783263 0.017392875 0.038510609 18 16 -0.000001464 0.000045196 0.000027014 19 8 0.000035012 -0.000007076 -0.000012831 ------------------------------------------------------------------- Cartesian Forces: Max 0.038510609 RMS 0.010135561 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.049730122 RMS 0.005162440 Search for a saddle point. Step number 1 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.05415 0.00299 0.00775 0.00969 0.01183 Eigenvalues --- 0.01230 0.01812 0.02063 0.02245 0.02527 Eigenvalues --- 0.02726 0.02946 0.03013 0.03246 0.03763 Eigenvalues --- 0.04302 0.05030 0.05719 0.06377 0.07004 Eigenvalues --- 0.07449 0.09705 0.10321 0.10951 0.11067 Eigenvalues --- 0.11146 0.11666 0.12859 0.13868 0.15089 Eigenvalues --- 0.15518 0.16040 0.16619 0.25348 0.25610 Eigenvalues --- 0.25991 0.26242 0.26546 0.27105 0.27328 Eigenvalues --- 0.27925 0.28036 0.29313 0.38538 0.41307 Eigenvalues --- 0.47205 0.48447 0.51043 0.53341 0.57981 Eigenvalues --- 0.68473 Eigenvectors required to have negative eigenvalues: R15 R19 D23 R18 D26 1 -0.85143 0.19564 0.18100 -0.17442 0.17143 A23 R7 D13 D16 A21 1 0.13162 0.12534 -0.11183 -0.10434 0.08289 RFO step: Lambda0=2.637542014D-02 Lambda=-9.74366873D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.593 Iteration 1 RMS(Cart)= 0.05146179 RMS(Int)= 0.00236970 Iteration 2 RMS(Cart)= 0.00224538 RMS(Int)= 0.00085045 Iteration 3 RMS(Cart)= 0.00000383 RMS(Int)= 0.00085045 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00085045 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69539 -0.00002 0.00000 0.02509 0.02506 2.72045 R2 2.60215 0.00009 0.00000 -0.01942 -0.01935 2.58280 R3 2.05865 -0.00001 0.00000 0.00065 0.00065 2.05930 R4 2.68372 -0.00186 0.00000 0.01544 0.01580 2.69952 R5 2.73758 -0.00173 0.00000 -0.04221 -0.04178 2.69580 R6 2.70207 0.00004 0.00000 0.02987 0.02979 2.73186 R7 2.69104 -0.00011 0.00000 -0.05156 -0.05150 2.63954 R8 2.59840 0.00007 0.00000 -0.02102 -0.02098 2.57742 R9 2.06089 -0.00001 0.00000 0.00049 0.00049 2.06138 R10 2.68361 0.00008 0.00000 0.02320 0.02331 2.70692 R11 2.05689 0.00002 0.00000 -0.00025 -0.00025 2.05664 R12 2.06106 0.00001 0.00000 0.00038 0.00038 2.06144 R13 2.04918 0.00000 0.00000 -0.00124 -0.00124 2.04795 R14 2.04863 -0.00001 0.00000 -0.00093 -0.00093 2.04770 R15 3.82562 -0.04973 0.00000 0.18212 0.18176 4.00738 R16 2.08598 -0.00002 0.00000 -0.00915 -0.00915 2.07684 R17 2.07572 -0.00005 0.00000 -0.00697 -0.00697 2.06875 R18 3.66446 -0.00318 0.00000 0.11818 0.11824 3.78270 R19 2.90508 0.00162 0.00000 -0.08014 -0.08064 2.82444 R20 2.76309 -0.00004 0.00000 -0.01313 -0.01313 2.74996 A1 2.10967 -0.00025 0.00000 0.00667 0.00658 2.11625 A2 2.07161 0.00013 0.00000 -0.01262 -0.01257 2.05904 A3 2.10185 0.00012 0.00000 0.00591 0.00595 2.10780 A4 2.07090 0.00042 0.00000 -0.00741 -0.00745 2.06346 A5 2.10132 0.00164 0.00000 -0.00596 -0.00562 2.09570 A6 2.10798 -0.00207 0.00000 0.01112 0.01042 2.11840 A7 2.08146 0.00023 0.00000 -0.00769 -0.00746 2.07400 A8 2.10026 -0.00036 0.00000 0.01114 0.01019 2.11045 A9 2.09654 0.00006 0.00000 -0.00461 -0.00392 2.09262 A10 2.10868 -0.00015 0.00000 0.00660 0.00642 2.11511 A11 2.06989 0.00007 0.00000 -0.01434 -0.01425 2.05564 A12 2.10454 0.00009 0.00000 0.00771 0.00779 2.11233 A13 2.09180 -0.00012 0.00000 -0.00006 -0.00005 2.09175 A14 2.11115 0.00006 0.00000 0.00936 0.00936 2.12051 A15 2.08020 0.00006 0.00000 -0.00930 -0.00931 2.07089 A16 2.10289 -0.00011 0.00000 0.00165 0.00171 2.10460 A17 2.10476 0.00006 0.00000 0.00806 0.00803 2.11279 A18 2.07552 0.00005 0.00000 -0.00971 -0.00974 2.06578 A19 2.13422 0.00053 0.00000 0.02569 0.02061 2.15483 A20 2.10722 -0.00084 0.00000 0.01613 0.01495 2.12217 A21 1.66586 0.00274 0.00000 -0.04031 -0.03987 1.62599 A22 2.01188 0.00012 0.00000 -0.01056 -0.01265 1.99923 A23 1.57584 0.00023 0.00000 -0.10378 -0.10224 1.47360 A24 1.69781 -0.00234 0.00000 0.02476 0.02485 1.72266 A25 2.00202 0.00202 0.00000 0.04985 0.04709 2.04911 A26 2.01278 -0.00021 0.00000 0.02380 0.02275 2.03554 A27 1.92254 -0.00389 0.00000 -0.03260 -0.03194 1.89060 A28 1.85463 -0.00038 0.00000 0.02576 0.02344 1.87807 A29 1.79952 -0.00115 0.00000 -0.06466 -0.06372 1.73580 A30 1.85487 0.00375 0.00000 -0.01512 -0.01525 1.83963 A31 2.02872 0.00627 0.00000 0.00675 0.00645 2.03517 A32 1.76114 -0.00261 0.00000 -0.00512 -0.00586 1.75528 A33 1.75334 0.00131 0.00000 -0.00389 -0.00367 1.74967 A34 2.04872 -0.00111 0.00000 0.05213 0.05278 2.10150 D1 0.01268 0.00111 0.00000 0.00404 0.00390 0.01658 D2 3.07204 0.00076 0.00000 -0.02637 -0.02606 3.04597 D3 -3.13985 0.00051 0.00000 0.00043 0.00030 -3.13955 D4 -0.08049 0.00017 0.00000 -0.02998 -0.02966 -0.11015 D5 -0.02548 -0.00018 0.00000 -0.00516 -0.00506 -0.03053 D6 3.12193 -0.00038 0.00000 -0.00591 -0.00589 3.11604 D7 3.12724 0.00043 0.00000 -0.00138 -0.00125 3.12600 D8 -0.00854 0.00023 0.00000 -0.00213 -0.00208 -0.01062 D9 0.02270 -0.00138 0.00000 0.00050 0.00054 0.02324 D10 3.05799 -0.00217 0.00000 -0.01218 -0.01191 3.04608 D11 -3.03632 -0.00121 0.00000 0.03187 0.03170 -3.00462 D12 -0.00104 -0.00201 0.00000 0.01918 0.01925 0.01821 D13 2.20818 -0.00093 0.00000 0.13616 0.13754 2.34572 D14 0.04449 -0.00199 0.00000 0.03515 0.03454 0.07903 D15 -2.05448 -0.00379 0.00000 0.06311 0.06317 -1.99131 D16 -1.01742 -0.00116 0.00000 0.10420 0.10574 -0.91168 D17 3.10209 -0.00222 0.00000 0.00319 0.00274 3.10482 D18 1.00311 -0.00402 0.00000 0.03115 0.03137 1.03448 D19 -0.04659 0.00075 0.00000 -0.00456 -0.00447 -0.05106 D20 3.10814 0.00016 0.00000 -0.00197 -0.00191 3.10623 D21 -3.08210 0.00157 0.00000 0.00712 0.00697 -3.07513 D22 0.07262 0.00098 0.00000 0.00971 0.00953 0.08215 D23 0.66959 0.00034 0.00000 -0.16932 -0.17018 0.49942 D24 -2.74447 -0.00053 0.00000 -0.03110 -0.03111 -2.77558 D25 -0.96748 -0.00177 0.00000 -0.02349 -0.02383 -0.99131 D26 -2.57923 -0.00046 0.00000 -0.18230 -0.18296 -2.76219 D27 0.28989 -0.00132 0.00000 -0.04407 -0.04389 0.24600 D28 2.06688 -0.00256 0.00000 -0.03647 -0.03662 2.03026 D29 0.03438 0.00018 0.00000 0.00382 0.00373 0.03811 D30 -3.11680 -0.00025 0.00000 0.00378 0.00376 -3.11304 D31 -3.12060 0.00078 0.00000 0.00101 0.00092 -3.11968 D32 0.01140 0.00035 0.00000 0.00098 0.00095 0.01235 D33 0.00179 -0.00048 0.00000 0.00114 0.00114 0.00292 D34 3.13767 -0.00028 0.00000 0.00193 0.00200 3.13967 D35 -3.13039 -0.00006 0.00000 0.00108 0.00101 -3.12938 D36 0.00549 0.00014 0.00000 0.00187 0.00188 0.00737 D37 1.18461 0.00123 0.00000 0.00528 0.00602 1.19063 D38 -0.95306 0.00048 0.00000 -0.00583 -0.00883 -0.96189 D39 -2.96950 0.00049 0.00000 0.01812 0.01725 -2.95225 D40 -0.60781 -0.00211 0.00000 -0.02119 -0.02072 -0.62853 D41 -2.71598 -0.00050 0.00000 -0.07400 -0.07408 -2.79005 D42 1.53649 -0.00240 0.00000 -0.01696 -0.01582 1.52067 D43 -0.57167 -0.00079 0.00000 -0.06977 -0.06918 -0.64085 D44 -2.79957 -0.00191 0.00000 -0.02029 -0.01967 -2.81924 D45 1.37545 -0.00030 0.00000 -0.07311 -0.07302 1.30243 D46 -0.36506 -0.00113 0.00000 0.02154 0.02113 -0.34393 D47 1.51882 -0.00157 0.00000 0.03312 0.03311 1.55193 Item Value Threshold Converged? Maximum Force 0.049730 0.000450 NO RMS Force 0.005162 0.000300 NO Maximum Displacement 0.229998 0.001800 NO RMS Displacement 0.051797 0.001200 NO Predicted change in Energy= 7.976070D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.586081 -1.519337 0.062125 2 6 0 0.567457 -0.592439 0.481300 3 6 0 0.873659 0.802731 0.460752 4 6 0 2.175737 1.223904 -0.005160 5 6 0 3.125619 0.313625 -0.364836 6 6 0 2.822229 -1.085827 -0.327795 7 1 0 1.347426 -2.582505 0.077573 8 1 0 2.379343 2.294808 -0.045567 9 1 0 4.116237 0.624385 -0.691269 10 1 0 3.599349 -1.792491 -0.622249 11 6 0 -0.105763 1.756773 0.746303 12 1 0 -0.950675 1.569048 1.398488 13 1 0 -0.007143 2.786077 0.422283 14 6 0 -0.748841 -1.059760 0.771173 15 1 0 -1.226779 -0.688678 1.688619 16 1 0 -0.904979 -2.142565 0.731150 17 8 0 -1.397090 1.060718 -0.785033 18 16 0 -2.002747 -0.291237 -0.586757 19 8 0 -3.267714 -0.435454 0.118019 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.439599 0.000000 3 C 2.461392 1.428523 0.000000 4 C 2.806706 2.474330 1.445638 0.000000 5 C 2.431507 2.842726 2.447886 1.363910 0.000000 6 C 1.366759 2.445826 2.825842 2.420104 1.432440 7 H 1.089734 2.175250 3.439637 3.896370 3.427137 8 H 3.897252 3.449161 2.179389 1.090836 2.141015 9 H 3.400712 3.930575 3.445762 2.143760 1.088326 10 H 2.143882 3.442429 3.916306 3.392066 2.174030 11 C 3.750112 2.458098 1.396783 2.460466 3.709331 12 H 4.214157 2.796066 2.189700 3.444388 4.615363 13 H 4.604853 3.427538 2.170474 2.718099 4.067773 14 C 2.483107 1.426554 2.489526 3.790907 4.264757 15 H 3.353753 2.164755 2.853733 4.254876 4.915756 16 H 2.653561 2.152530 3.451294 4.622346 4.845594 17 O 4.034064 2.862861 2.602852 3.660591 4.603217 18 S 3.848242 2.799539 3.250808 4.482593 5.168680 19 O 4.973656 3.855536 4.336074 5.692083 6.455152 6 7 8 9 10 6 C 0.000000 7 H 2.139956 0.000000 8 H 3.421184 4.986803 0.000000 9 H 2.175178 4.305994 2.494804 0.000000 10 H 1.090868 2.486973 4.304299 2.472494 0.000000 11 C 4.219858 4.624748 2.663136 4.601543 5.310185 12 H 4.925771 4.925594 3.701492 5.561751 6.007166 13 H 4.853824 5.547554 2.481037 4.786980 5.921243 14 C 3.736436 2.682194 4.658941 5.352016 4.624422 15 H 4.540717 3.578907 4.991262 5.994649 5.463518 16 H 4.016234 2.386218 5.574974 5.906936 4.716271 17 O 4.755983 4.642147 4.041192 5.531361 5.756014 18 S 4.896818 4.112773 5.116955 6.187993 5.799871 19 O 6.140777 5.090283 6.274579 7.503395 7.038899 11 12 13 14 15 11 C 0.000000 12 H 1.083726 0.000000 13 H 1.083597 1.823291 0.000000 14 C 2.889123 2.710147 3.932214 0.000000 15 H 2.850415 2.292975 3.894232 1.099015 0.000000 16 H 3.980429 3.771406 5.019265 1.094736 1.770337 17 O 2.120615 2.285924 2.523178 2.708954 3.034525 18 S 3.093533 2.916970 3.804006 2.001720 2.436683 19 O 3.898530 3.320587 4.593709 2.676021 2.587726 16 17 18 19 16 H 0.000000 17 O 3.577989 0.000000 18 S 2.523765 1.494629 0.000000 19 O 2.978704 2.559935 1.455215 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.559985 -1.530863 0.073860 2 6 0 0.556948 -0.586686 0.492057 3 6 0 0.879430 0.804350 0.450785 4 6 0 2.181368 1.204066 -0.034039 5 6 0 3.116504 0.278069 -0.392230 6 6 0 2.796957 -1.117079 -0.334443 7 1 0 1.308921 -2.590820 0.105157 8 1 0 2.397212 2.271868 -0.090019 9 1 0 4.107199 0.572853 -0.732933 10 1 0 3.562462 -1.836610 -0.628161 11 6 0 -0.085513 1.773537 0.734623 12 1 0 -0.925590 1.604069 1.397959 13 1 0 0.021841 2.797481 0.396693 14 6 0 -0.761633 -1.034559 0.801594 15 1 0 -1.225328 -0.646406 1.719285 16 1 0 -0.931013 -2.115828 0.776805 17 8 0 -1.401254 1.074042 -0.774197 18 16 0 -2.020747 -0.267989 -0.552616 19 8 0 -3.279749 -0.388266 0.167175 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2237837 0.6827832 0.5813826 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.6595199860 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\mg5715\Desktop\computational lab\exercise 3\exo_1\TS_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999980 0.004738 -0.000527 0.004119 Ang= 0.72 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.183844058779E-02 A.U. after 18 cycles NFock= 17 Conv=0.39D-08 -V/T= 0.9999 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 -0.000613689 -0.000496100 -0.000174510 2 6 -0.001396083 -0.003003041 0.000372304 3 6 0.001590449 0.002404558 0.000533073 4 6 -0.000494156 0.000635454 0.000357006 5 6 0.000403218 -0.000573222 -0.000324218 6 6 0.000569553 0.000078319 -0.000151306 7 1 0.000085925 -0.000006210 0.000039831 8 1 0.000057663 -0.000039142 0.000007303 9 1 -0.000016228 0.000053599 -0.000051061 10 1 -0.000074456 -0.000005425 0.000002097 11 6 -0.020879419 -0.010241971 -0.024586011 12 1 0.000348878 0.000293011 0.000661512 13 1 0.000682523 0.000385100 0.001043816 14 6 0.003433545 -0.001526240 0.002045369 15 1 -0.000041743 0.000805975 -0.000100653 16 1 -0.000404629 -0.000159065 0.000104646 17 8 0.019428030 0.013849512 0.022018481 18 16 -0.002967308 -0.002331907 -0.001127905 19 8 0.000287927 -0.000123204 -0.000669774 ------------------------------------------------------------------- Cartesian Forces: Max 0.024586011 RMS 0.006295459 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.028123027 RMS 0.002986717 Search for a saddle point. Step number 2 out of a maximum of 111 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 --- -0.05664 0.00291 0.00774 0.00991 0.01185 Eigenvalues --- 0.01249 0.01807 0.02062 0.02238 0.02527 Eigenvalues --- 0.02700 0.02910 0.03009 0.03209 0.03741 Eigenvalues --- 0.04327 0.05052 0.05587 0.06365 0.06989 Eigenvalues --- 0.07449 0.09705 0.10313 0.10951 0.11067 Eigenvalues --- 0.11145 0.11649 0.12820 0.13843 0.15089 Eigenvalues --- 0.15512 0.16001 0.16609 0.25348 0.25608 Eigenvalues --- 0.25988 0.26241 0.26542 0.27102 0.27328 Eigenvalues --- 0.27925 0.28036 0.29301 0.38461 0.41301 Eigenvalues --- 0.47205 0.48432 0.51035 0.53329 0.57980 Eigenvalues --- 0.68451 Eigenvectors required to have negative eigenvalues: R15 R18 R19 D23 D26 1 -0.84120 -0.20810 0.18767 0.18343 0.17124 A23 R7 D13 D16 R5 1 0.12769 0.12693 -0.12232 -0.11803 0.08480 RFO step: Lambda0=1.014964055D-02 Lambda=-5.83726357D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.813 Iteration 1 RMS(Cart)= 0.06802292 RMS(Int)= 0.00333011 Iteration 2 RMS(Cart)= 0.00364112 RMS(Int)= 0.00097814 Iteration 3 RMS(Cart)= 0.00000569 RMS(Int)= 0.00097813 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00097813 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72045 0.00013 0.00000 0.02366 0.02359 2.74404 R2 2.58280 0.00060 0.00000 -0.01636 -0.01623 2.56657 R3 2.05930 -0.00001 0.00000 0.00025 0.00025 2.05955 R4 2.69952 0.00185 0.00000 0.02856 0.02865 2.72817 R5 2.69580 -0.00197 0.00000 -0.05276 -0.05242 2.64337 R6 2.73186 -0.00008 0.00000 0.02512 0.02499 2.75686 R7 2.63954 0.00097 0.00000 -0.04649 -0.04654 2.59300 R8 2.57742 0.00092 0.00000 -0.01649 -0.01642 2.56099 R9 2.06138 -0.00003 0.00000 0.00020 0.00020 2.06158 R10 2.70692 0.00028 0.00000 0.02138 0.02158 2.72850 R11 2.05664 0.00002 0.00000 -0.00033 -0.00033 2.05631 R12 2.06144 -0.00005 0.00000 -0.00006 -0.00006 2.06138 R13 2.04795 0.00008 0.00000 -0.00043 -0.00043 2.04752 R14 2.04770 0.00012 0.00000 0.00018 0.00018 2.04788 R15 4.00738 -0.02812 0.00000 0.13910 0.13911 4.14649 R16 2.07684 0.00021 0.00000 -0.01091 -0.01091 2.06592 R17 2.06875 0.00021 0.00000 -0.00930 -0.00930 2.05945 R18 3.78270 0.00101 0.00000 0.16921 0.16903 3.95174 R19 2.82444 0.00452 0.00000 -0.05511 -0.05544 2.76900 R20 2.74996 -0.00056 0.00000 -0.01988 -0.01988 2.73008 A1 2.11625 -0.00024 0.00000 0.00566 0.00547 2.12172 A2 2.05904 0.00019 0.00000 -0.01091 -0.01081 2.04822 A3 2.10780 0.00004 0.00000 0.00519 0.00528 2.11309 A4 2.06346 0.00018 0.00000 -0.00755 -0.00753 2.05592 A5 2.09570 0.00089 0.00000 -0.00073 0.00012 2.09582 A6 2.11840 -0.00108 0.00000 0.00515 0.00387 2.12227 A7 2.07400 -0.00016 0.00000 -0.00804 -0.00770 2.06630 A8 2.11045 -0.00006 0.00000 0.00507 0.00354 2.11399 A9 2.09262 0.00018 0.00000 0.00180 0.00293 2.09554 A10 2.11511 -0.00016 0.00000 0.00585 0.00555 2.12066 A11 2.05564 0.00013 0.00000 -0.01162 -0.01147 2.04417 A12 2.11233 0.00003 0.00000 0.00580 0.00594 2.11827 A13 2.09175 0.00026 0.00000 0.00187 0.00189 2.09364 A14 2.12051 -0.00018 0.00000 0.00656 0.00655 2.12706 A15 2.07089 -0.00008 0.00000 -0.00842 -0.00843 2.06245 A16 2.10460 0.00013 0.00000 0.00240 0.00249 2.10709 A17 2.11279 -0.00012 0.00000 0.00620 0.00616 2.11895 A18 2.06578 -0.00001 0.00000 -0.00860 -0.00864 2.05714 A19 2.15483 0.00021 0.00000 0.01495 0.01219 2.16702 A20 2.12217 -0.00037 0.00000 0.01250 0.01297 2.13514 A21 1.62599 0.00167 0.00000 -0.02471 -0.02488 1.60111 A22 1.99923 -0.00004 0.00000 -0.01971 -0.01962 1.97962 A23 1.47360 0.00075 0.00000 -0.08143 -0.08021 1.39339 A24 1.72266 -0.00093 0.00000 0.04613 0.04596 1.76862 A25 2.04911 0.00104 0.00000 0.05239 0.04729 2.09640 A26 2.03554 0.00006 0.00000 0.03513 0.03266 2.06819 A27 1.89060 -0.00238 0.00000 -0.04832 -0.04794 1.84267 A28 1.87807 -0.00006 0.00000 0.03335 0.02916 1.90724 A29 1.73580 -0.00089 0.00000 -0.08126 -0.07997 1.65583 A30 1.83963 0.00217 0.00000 -0.02161 -0.02072 1.81891 A31 2.03517 0.00339 0.00000 0.01131 0.01064 2.04581 A32 1.75528 -0.00156 0.00000 -0.00952 -0.01104 1.74424 A33 1.74967 0.00119 0.00000 0.00015 0.00077 1.75044 A34 2.10150 -0.00077 0.00000 0.05211 0.05281 2.15430 D1 0.01658 0.00070 0.00000 0.00403 0.00406 0.02064 D2 3.04597 0.00050 0.00000 -0.02675 -0.02655 3.01942 D3 -3.13955 0.00031 0.00000 -0.00037 -0.00037 -3.13991 D4 -0.11015 0.00011 0.00000 -0.03114 -0.03098 -0.14113 D5 -0.03053 -0.00006 0.00000 -0.00141 -0.00138 -0.03191 D6 3.11604 -0.00020 0.00000 -0.00267 -0.00270 3.11334 D7 3.12600 0.00034 0.00000 0.00324 0.00334 3.12934 D8 -0.01062 0.00019 0.00000 0.00198 0.00202 -0.00859 D9 0.02324 -0.00097 0.00000 -0.00658 -0.00661 0.01663 D10 3.04608 -0.00141 0.00000 -0.01790 -0.01777 3.02831 D11 -3.00462 -0.00090 0.00000 0.02503 0.02476 -2.97986 D12 0.01821 -0.00135 0.00000 0.01370 0.01360 0.03181 D13 2.34572 -0.00015 0.00000 0.18497 0.18696 2.53268 D14 0.07903 -0.00125 0.00000 0.03743 0.03604 0.11507 D15 -1.99131 -0.00232 0.00000 0.07887 0.07838 -1.91293 D16 -0.91168 -0.00026 0.00000 0.15237 0.15441 -0.75727 D17 3.10482 -0.00137 0.00000 0.00482 0.00348 3.10830 D18 1.03448 -0.00243 0.00000 0.04626 0.04582 1.08030 D19 -0.05106 0.00066 0.00000 0.00639 0.00647 -0.04459 D20 3.10623 0.00017 0.00000 0.00435 0.00438 3.11061 D21 -3.07513 0.00111 0.00000 0.01736 0.01745 -3.05769 D22 0.08215 0.00063 0.00000 0.01532 0.01536 0.09751 D23 0.49942 0.00060 0.00000 -0.14972 -0.15014 0.34928 D24 -2.77558 -0.00128 0.00000 -0.07726 -0.07739 -2.85296 D25 -0.99131 -0.00140 0.00000 -0.03587 -0.03620 -1.02752 D26 -2.76219 0.00013 0.00000 -0.16182 -0.16220 -2.92439 D27 0.24600 -0.00176 0.00000 -0.08937 -0.08945 0.15656 D28 2.03026 -0.00187 0.00000 -0.04798 -0.04826 1.98200 D29 0.03811 0.00000 0.00000 -0.00338 -0.00342 0.03470 D30 -3.11304 -0.00026 0.00000 -0.00275 -0.00279 -3.11583 D31 -3.11968 0.00050 0.00000 -0.00143 -0.00140 -3.12108 D32 0.01235 0.00023 0.00000 -0.00080 -0.00077 0.01158 D33 0.00292 -0.00029 0.00000 0.00104 0.00099 0.00392 D34 3.13967 -0.00015 0.00000 0.00230 0.00231 -3.14121 D35 -3.12938 -0.00004 0.00000 0.00034 0.00031 -3.12907 D36 0.00737 0.00010 0.00000 0.00161 0.00162 0.00899 D37 1.19063 0.00021 0.00000 -0.02389 -0.02436 1.16627 D38 -0.96189 0.00013 0.00000 -0.04073 -0.04344 -1.00533 D39 -2.95225 0.00004 0.00000 -0.00890 -0.00931 -2.96156 D40 -0.62853 -0.00147 0.00000 -0.06674 -0.06681 -0.69535 D41 -2.79005 -0.00052 0.00000 -0.11947 -0.11998 -2.91004 D42 1.52067 -0.00172 0.00000 -0.06846 -0.06702 1.45365 D43 -0.64085 -0.00078 0.00000 -0.12118 -0.12019 -0.76104 D44 -2.81924 -0.00148 0.00000 -0.06807 -0.06761 -2.88684 D45 1.30243 -0.00053 0.00000 -0.12080 -0.12077 1.18166 D46 -0.34393 -0.00058 0.00000 0.06562 0.06506 -0.27887 D47 1.55193 -0.00048 0.00000 0.07987 0.07952 1.63145 Item Value Threshold Converged? Maximum Force 0.028123 0.000450 NO RMS Force 0.002987 0.000300 NO Maximum Displacement 0.353427 0.001800 NO RMS Displacement 0.068702 0.001200 NO Predicted change in Energy= 2.021907D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.582510 -1.521998 0.079174 2 6 0 0.569056 -0.593406 0.547332 3 6 0 0.879294 0.816089 0.511303 4 6 0 2.178159 1.227353 -0.010325 5 6 0 3.102210 0.318634 -0.406532 6 6 0 2.794361 -1.091162 -0.357207 7 1 0 1.340136 -2.584179 0.108034 8 1 0 2.379320 2.298624 -0.055783 9 1 0 4.081570 0.618020 -0.774355 10 1 0 3.563220 -1.792651 -0.683841 11 6 0 -0.070972 1.759348 0.811415 12 1 0 -0.973352 1.555828 1.375561 13 1 0 0.044756 2.803608 0.545859 14 6 0 -0.716523 -1.053345 0.851341 15 1 0 -1.280196 -0.603086 1.672750 16 1 0 -0.902406 -2.127042 0.833490 17 8 0 -1.381643 1.047779 -0.798075 18 16 0 -1.955185 -0.292668 -0.652014 19 8 0 -3.252910 -0.543970 -0.069007 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.452082 0.000000 3 C 2.479496 1.443684 0.000000 4 C 2.814558 2.493062 1.458865 0.000000 5 C 2.435841 2.856316 2.455858 1.355219 0.000000 6 C 1.358171 2.453147 2.838908 2.423952 1.443859 7 H 1.089866 2.179615 3.454971 3.904365 3.434531 8 H 3.905159 3.464771 2.183935 1.090941 2.136810 9 H 3.399042 3.943624 3.456404 2.139626 1.088151 10 H 2.139780 3.452390 3.929040 3.390050 2.178751 11 C 3.746653 2.452515 1.372155 2.452930 3.691630 12 H 4.205479 2.772037 2.174040 3.458410 4.617002 13 H 4.614471 3.437237 2.155894 2.710227 4.053414 14 C 2.470107 1.398813 2.481338 3.784605 4.248210 15 H 3.402789 2.164808 2.833092 4.259516 4.937455 16 H 2.666436 2.144557 3.455471 4.631832 4.853445 17 O 4.019891 2.882505 2.622972 3.650341 4.559593 18 S 3.815911 2.810813 3.258361 4.450479 5.100117 19 O 4.935564 3.871659 4.388807 5.712928 6.422270 6 7 8 9 10 6 C 0.000000 7 H 2.135490 0.000000 8 H 3.428376 4.994847 0.000000 9 H 2.179960 4.306757 2.497685 0.000000 10 H 1.090835 2.489114 4.305184 2.467431 0.000000 11 C 4.207281 4.620843 2.654577 4.589216 5.297154 12 H 4.919827 4.909022 3.720335 5.572599 6.002827 13 H 4.852328 5.558592 2.463162 4.776571 5.917546 14 C 3.713263 2.669420 4.652183 5.334608 4.606469 15 H 4.578314 3.638572 4.979940 6.018967 5.516092 16 H 4.019563 2.400886 5.580954 5.912745 4.728205 17 O 4.712583 4.628199 4.032424 5.480142 5.703750 18 S 4.825214 4.085074 5.085097 6.106287 5.718720 19 O 6.078813 5.028903 6.308924 7.459379 6.956785 11 12 13 14 15 11 C 0.000000 12 H 1.083500 0.000000 13 H 1.083693 1.811603 0.000000 14 C 2.886100 2.673677 3.943215 0.000000 15 H 2.790200 2.200769 3.825042 1.093240 0.000000 16 H 3.974393 3.723225 5.029031 1.089815 1.780316 17 O 2.194230 2.269253 2.631293 2.752758 2.973318 18 S 3.146848 2.914102 3.875769 2.091169 2.440593 19 O 4.025562 3.419402 4.739086 2.745863 2.632264 16 17 18 19 16 H 0.000000 17 O 3.601550 0.000000 18 S 2.584568 1.465293 0.000000 19 O 2.974137 2.562586 1.444694 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.524973 -1.544324 0.107381 2 6 0 0.548927 -0.575943 0.574410 3 6 0 0.894248 0.823179 0.488191 4 6 0 2.188538 1.184485 -0.079752 5 6 0 3.077720 0.240426 -0.473106 6 6 0 2.735141 -1.158673 -0.373655 7 1 0 1.256212 -2.598410 0.174291 8 1 0 2.415894 2.248265 -0.162422 9 1 0 4.054051 0.502893 -0.875551 10 1 0 3.476477 -1.889521 -0.699544 11 6 0 -0.022866 1.799652 0.785192 12 1 0 -0.914439 1.636643 1.378906 13 1 0 0.112410 2.832308 0.485671 14 6 0 -0.739283 -0.992568 0.926003 15 1 0 -1.268530 -0.503811 1.748310 16 1 0 -0.953164 -2.061019 0.945083 17 8 0 -1.394896 1.076610 -0.767027 18 16 0 -1.998554 -0.243330 -0.565931 19 8 0 -3.285909 -0.443043 0.058547 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1439008 0.6870849 0.5881777 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.3270924017 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\mg5715\Desktop\computational lab\exercise 3\exo_1\TS_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999974 0.005742 -0.001114 0.004304 Ang= 0.83 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.269873343655E-04 A.U. after 17 cycles NFock= 16 Conv=0.74D-08 -V/T= 1.0000 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 -0.000877644 -0.000742689 0.000554917 2 6 -0.000870832 -0.003621079 -0.001724879 3 6 0.004350260 0.001799903 -0.000562865 4 6 -0.001458828 0.001011574 0.001723356 5 6 0.000718724 -0.001739783 -0.000598714 6 6 0.001195409 0.000701082 -0.000293923 7 1 0.000091191 -0.000011896 0.000009531 8 1 0.000032485 -0.000063561 0.000037422 9 1 -0.000033537 0.000039022 -0.000122200 10 1 -0.000133119 0.000042918 -0.000057386 11 6 -0.011322516 -0.001478997 -0.011154169 12 1 0.000456766 0.000500186 0.001083199 13 1 0.000780505 0.000251342 0.001012470 14 6 0.006435114 -0.003972304 0.006848993 15 1 -0.000576287 0.001261153 0.000034352 16 1 -0.000939112 -0.000719936 -0.000143374 17 8 0.008094259 0.009167508 0.008851682 18 16 -0.005918574 -0.002020905 -0.004926355 19 8 -0.000024265 -0.000403538 -0.000572059 ------------------------------------------------------------------- Cartesian Forces: Max 0.011322516 RMS 0.003530328 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010449940 RMS 0.001606747 Search for a saddle point. Step number 3 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 Eigenvalues --- -0.05278 0.00165 0.00771 0.00971 0.01179 Eigenvalues --- 0.01229 0.01793 0.02059 0.02223 0.02527 Eigenvalues --- 0.02635 0.02859 0.03005 0.03160 0.03711 Eigenvalues --- 0.04331 0.04989 0.05442 0.06352 0.06956 Eigenvalues --- 0.07417 0.09705 0.10281 0.10951 0.11066 Eigenvalues --- 0.11144 0.11588 0.12739 0.13792 0.15088 Eigenvalues --- 0.15506 0.15941 0.16588 0.25346 0.25606 Eigenvalues --- 0.25982 0.26240 0.26544 0.27099 0.27323 Eigenvalues --- 0.27919 0.28036 0.29317 0.38442 0.41278 Eigenvalues --- 0.47204 0.48425 0.51007 0.53320 0.57978 Eigenvalues --- 0.68445 Eigenvectors required to have negative eigenvalues: R15 R18 R19 D23 D26 1 -0.83972 -0.24602 0.17936 0.17577 0.15879 D16 A23 R7 D13 R5 1 -0.12238 0.12214 0.12187 -0.11761 0.08731 RFO step: Lambda0=1.695984385D-03 Lambda=-4.69408756D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.909 Iteration 1 RMS(Cart)= 0.07413605 RMS(Int)= 0.00528240 Iteration 2 RMS(Cart)= 0.00569456 RMS(Int)= 0.00156733 Iteration 3 RMS(Cart)= 0.00000975 RMS(Int)= 0.00156732 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00156732 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74404 0.00011 0.00000 0.01277 0.01261 2.75664 R2 2.56657 0.00101 0.00000 -0.00533 -0.00511 2.56146 R3 2.05955 -0.00001 0.00000 -0.00042 -0.00042 2.05913 R4 2.72817 0.00394 0.00000 0.03303 0.03307 2.76124 R5 2.64337 -0.00008 0.00000 -0.04611 -0.04588 2.59750 R6 2.75686 -0.00095 0.00000 0.00474 0.00453 2.76138 R7 2.59300 0.00412 0.00000 -0.01095 -0.01075 2.58225 R8 2.56099 0.00182 0.00000 -0.00193 -0.00176 2.55923 R9 2.06158 -0.00006 0.00000 -0.00032 -0.00032 2.06126 R10 2.72850 -0.00029 0.00000 0.00848 0.00887 2.73737 R11 2.05631 0.00002 0.00000 -0.00035 -0.00035 2.05595 R12 2.06138 -0.00010 0.00000 -0.00075 -0.00075 2.06063 R13 2.04752 0.00009 0.00000 -0.00053 -0.00053 2.04699 R14 2.04788 0.00008 0.00000 0.00032 0.00032 2.04820 R15 4.14649 -0.01045 0.00000 0.01003 0.01061 4.15710 R16 2.06592 0.00084 0.00000 -0.01120 -0.01120 2.05472 R17 2.05945 0.00087 0.00000 -0.01106 -0.01106 2.04839 R18 3.95174 0.00672 0.00000 0.23224 0.23137 4.18310 R19 2.76900 0.00581 0.00000 -0.00826 -0.00864 2.76036 R20 2.73008 -0.00014 0.00000 -0.02324 -0.02324 2.70684 A1 2.12172 -0.00020 0.00000 0.00193 0.00150 2.12322 A2 2.04822 0.00019 0.00000 -0.00540 -0.00519 2.04303 A3 2.11309 0.00001 0.00000 0.00342 0.00363 2.11672 A4 2.05592 0.00002 0.00000 -0.00489 -0.00473 2.05119 A5 2.09582 0.00032 0.00000 0.00711 0.00912 2.10494 A6 2.12227 -0.00031 0.00000 -0.00259 -0.00477 2.11750 A7 2.06630 -0.00040 0.00000 -0.00468 -0.00439 2.06192 A8 2.11399 0.00033 0.00000 -0.00180 -0.00393 2.11006 A9 2.09554 0.00005 0.00000 0.00670 0.00851 2.10405 A10 2.12066 -0.00005 0.00000 0.00278 0.00225 2.12291 A11 2.04417 0.00005 0.00000 -0.00335 -0.00310 2.04106 A12 2.11827 0.00000 0.00000 0.00068 0.00093 2.11920 A13 2.09364 0.00048 0.00000 0.00376 0.00384 2.09749 A14 2.12706 -0.00027 0.00000 0.00047 0.00043 2.12748 A15 2.06245 -0.00021 0.00000 -0.00421 -0.00426 2.05820 A16 2.10709 0.00018 0.00000 0.00207 0.00221 2.10930 A17 2.11895 -0.00013 0.00000 0.00194 0.00187 2.12082 A18 2.05714 -0.00005 0.00000 -0.00400 -0.00407 2.05307 A19 2.16702 0.00003 0.00000 0.00656 0.00519 2.17221 A20 2.13514 -0.00007 0.00000 0.00348 0.00441 2.13955 A21 1.60111 0.00075 0.00000 0.00862 0.00752 1.60863 A22 1.97962 -0.00005 0.00000 -0.01110 -0.01084 1.96878 A23 1.39339 0.00085 0.00000 -0.03415 -0.03337 1.36003 A24 1.76862 -0.00011 0.00000 0.04422 0.04403 1.81264 A25 2.09640 0.00053 0.00000 0.04267 0.03352 2.12991 A26 2.06819 0.00036 0.00000 0.04517 0.04104 2.10923 A27 1.84267 -0.00138 0.00000 -0.06860 -0.06939 1.77328 A28 1.90724 0.00002 0.00000 0.03927 0.03301 1.94025 A29 1.65583 -0.00088 0.00000 -0.09567 -0.09437 1.56146 A30 1.81891 0.00098 0.00000 -0.02593 -0.02320 1.79571 A31 2.04581 0.00192 0.00000 0.03551 0.03289 2.07870 A32 1.74424 -0.00102 0.00000 -0.02548 -0.02979 1.71445 A33 1.75044 0.00086 0.00000 -0.00048 0.00141 1.75186 A34 2.15430 -0.00024 0.00000 0.05274 0.05420 2.20850 D1 0.02064 0.00029 0.00000 0.00073 0.00103 0.02167 D2 3.01942 0.00053 0.00000 -0.00234 -0.00230 3.01712 D3 -3.13991 0.00010 0.00000 -0.00230 -0.00213 3.14115 D4 -0.14113 0.00034 0.00000 -0.00537 -0.00546 -0.14659 D5 -0.03191 0.00012 0.00000 0.00955 0.00946 -0.02245 D6 3.11334 0.00001 0.00000 0.00656 0.00643 3.11977 D7 3.12934 0.00031 0.00000 0.01278 0.01285 -3.14100 D8 -0.00859 0.00020 0.00000 0.00979 0.00981 0.00122 D9 0.01663 -0.00064 0.00000 -0.01811 -0.01836 -0.00173 D10 3.02831 -0.00073 0.00000 -0.01578 -0.01604 3.01227 D11 -2.97986 -0.00093 0.00000 -0.01582 -0.01621 -2.99607 D12 0.03181 -0.00103 0.00000 -0.01349 -0.01389 0.01793 D13 2.53268 0.00018 0.00000 0.20529 0.20745 2.74013 D14 0.11507 -0.00118 0.00000 0.00141 -0.00078 0.11429 D15 -1.91293 -0.00162 0.00000 0.05931 0.05816 -1.85477 D16 -0.75727 0.00045 0.00000 0.20195 0.20406 -0.55321 D17 3.10830 -0.00090 0.00000 -0.00193 -0.00417 3.10413 D18 1.08030 -0.00134 0.00000 0.05597 0.05477 1.13507 D19 -0.04459 0.00062 0.00000 0.02657 0.02666 -0.01793 D20 3.11061 0.00020 0.00000 0.01712 0.01708 3.12769 D21 -3.05769 0.00070 0.00000 0.02490 0.02530 -3.03238 D22 0.09751 0.00027 0.00000 0.01545 0.01572 0.11324 D23 0.34928 0.00078 0.00000 -0.06651 -0.06671 0.28257 D24 -2.85296 -0.00112 0.00000 -0.08977 -0.08987 -2.94283 D25 -1.02752 -0.00076 0.00000 -0.03033 -0.03075 -1.05827 D26 -2.92439 0.00065 0.00000 -0.06499 -0.06531 -2.98969 D27 0.15656 -0.00125 0.00000 -0.08825 -0.08847 0.06809 D28 1.98200 -0.00089 0.00000 -0.02881 -0.02935 1.95266 D29 0.03470 -0.00019 0.00000 -0.01649 -0.01648 0.01822 D30 -3.11583 -0.00032 0.00000 -0.01434 -0.01443 -3.13026 D31 -3.12108 0.00025 0.00000 -0.00667 -0.00650 -3.12758 D32 0.01158 0.00012 0.00000 -0.00452 -0.00446 0.00712 D33 0.00392 -0.00016 0.00000 -0.00161 -0.00176 0.00216 D34 -3.14121 -0.00005 0.00000 0.00128 0.00117 -3.14004 D35 -3.12907 -0.00004 0.00000 -0.00371 -0.00374 -3.13281 D36 0.00899 0.00007 0.00000 -0.00081 -0.00081 0.00818 D37 1.16627 -0.00056 0.00000 -0.08226 -0.08488 1.08139 D38 -1.00533 -0.00037 0.00000 -0.09019 -0.09172 -1.09705 D39 -2.96156 -0.00045 0.00000 -0.06894 -0.06966 -3.03122 D40 -0.69535 -0.00082 0.00000 -0.12755 -0.12776 -0.82311 D41 -2.91004 -0.00050 0.00000 -0.17502 -0.17580 -3.08584 D42 1.45365 -0.00098 0.00000 -0.13826 -0.13599 1.31766 D43 -0.76104 -0.00067 0.00000 -0.18574 -0.18402 -0.94507 D44 -2.88684 -0.00104 0.00000 -0.13120 -0.13069 -3.01753 D45 1.18166 -0.00073 0.00000 -0.17867 -0.17873 1.00293 D46 -0.27887 -0.00029 0.00000 0.12463 0.12485 -0.15402 D47 1.63145 -0.00008 0.00000 0.12670 0.12548 1.75693 Item Value Threshold Converged? Maximum Force 0.010450 0.000450 NO RMS Force 0.001607 0.000300 NO Maximum Displacement 0.436916 0.001800 NO RMS Displacement 0.076216 0.001200 NO Predicted change in Energy=-2.364610D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.577779 -1.531274 0.094706 2 6 0 0.573905 -0.601270 0.599970 3 6 0 0.884947 0.825240 0.541833 4 6 0 2.175420 1.227130 -0.013548 5 6 0 3.077374 0.314612 -0.447005 6 6 0 2.768112 -1.099350 -0.388868 7 1 0 1.338122 -2.593178 0.142113 8 1 0 2.381875 2.297182 -0.059950 9 1 0 4.043547 0.608646 -0.851629 10 1 0 3.524927 -1.797732 -0.747413 11 6 0 -0.058964 1.762537 0.854465 12 1 0 -0.976935 1.552993 1.389988 13 1 0 0.077288 2.818478 0.651537 14 6 0 -0.678989 -1.045806 0.949248 15 1 0 -1.310966 -0.500511 1.646030 16 1 0 -0.911118 -2.104595 0.956495 17 8 0 -1.389095 1.083011 -0.760559 18 16 0 -1.905635 -0.282946 -0.728079 19 8 0 -3.210190 -0.691390 -0.300213 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.458753 0.000000 3 C 2.496617 1.461184 0.000000 4 C 2.824480 2.506851 1.461261 0.000000 5 C 2.439166 2.863975 2.458714 1.354288 0.000000 6 C 1.355469 2.457728 2.848957 2.429951 1.448555 7 H 1.089643 2.182053 3.471415 3.914084 3.439084 8 H 3.915043 3.479263 2.183930 1.090773 2.136379 9 H 3.399238 3.950880 3.459104 2.138878 1.087964 10 H 2.138118 3.457671 3.938480 3.392568 2.180034 11 C 3.755709 2.460260 1.366468 2.456131 3.691467 12 H 4.209159 2.769491 2.171543 3.466041 4.620125 13 H 4.634855 3.456005 2.153450 2.716042 4.059145 14 C 2.461488 1.374537 2.472387 3.773708 4.232083 15 H 3.437139 2.158039 2.792651 4.230110 4.929782 16 H 2.695549 2.142986 3.461463 4.644146 4.871390 17 O 4.045777 2.922536 2.633238 3.644800 4.542918 18 S 3.790708 2.830753 3.260077 4.409750 5.026575 19 O 4.877091 3.890736 4.447399 5.724308 6.369227 6 7 8 9 10 6 C 0.000000 7 H 2.135025 0.000000 8 H 3.434209 5.004584 0.000000 9 H 2.181315 4.307961 2.497811 0.000000 10 H 1.090441 2.491206 4.306680 2.463836 0.000000 11 C 4.210538 4.629422 2.660769 4.590513 5.299604 12 H 4.921852 4.909929 3.733329 5.578698 6.005214 13 H 4.865424 5.579895 2.467607 4.782685 5.928969 14 C 3.698098 2.667314 4.643591 5.318150 4.595319 15 H 4.597640 3.695766 4.937056 6.011600 5.549523 16 H 4.044410 2.441518 5.590403 5.931247 4.761928 17 O 4.709907 4.665501 4.023094 5.454074 5.696180 18 S 4.756626 4.076317 5.048386 6.016890 5.637903 19 O 5.992861 4.949706 6.345115 7.389916 6.840013 11 12 13 14 15 11 C 0.000000 12 H 1.083220 0.000000 13 H 1.083861 1.805035 0.000000 14 C 2.877535 2.652693 3.948833 0.000000 15 H 2.704713 2.096189 3.732553 1.087312 0.000000 16 H 3.961223 3.683774 5.030566 1.083960 1.791207 17 O 2.199843 2.239556 2.675096 2.821268 2.881895 18 S 3.177836 2.952857 3.931177 2.213603 2.457104 19 O 4.157556 3.589076 4.902297 2.844950 2.726050 16 17 18 19 16 H 0.000000 17 O 3.652064 0.000000 18 S 2.673061 1.460722 0.000000 19 O 2.976943 2.583952 1.432397 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.494228 -1.559159 0.145483 2 6 0 0.550470 -0.566518 0.647425 3 6 0 0.910693 0.842040 0.501609 4 6 0 2.187174 1.164889 -0.132148 5 6 0 3.033260 0.197269 -0.558700 6 6 0 2.675276 -1.198836 -0.413613 7 1 0 1.218172 -2.607175 0.258519 8 1 0 2.430437 2.222387 -0.243085 9 1 0 3.989238 0.432696 -1.021677 10 1 0 3.387936 -1.943331 -0.769849 11 6 0 0.017885 1.830013 0.808262 12 1 0 -0.880635 1.683539 1.395265 13 1 0 0.183098 2.868382 0.545106 14 6 0 -0.699885 -0.943667 1.076053 15 1 0 -1.277462 -0.339990 1.771917 16 1 0 -0.970224 -1.990870 1.148520 17 8 0 -1.411756 1.123506 -0.707087 18 16 0 -1.976097 -0.217848 -0.580603 19 8 0 -3.272948 -0.553039 -0.073075 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0439628 0.6927770 0.5942725 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.7193241370 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\mg5715\Desktop\computational lab\exercise 3\exo_1\TS_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999978 0.005796 -0.002056 0.002635 Ang= 0.77 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.216608460585E-02 A.U. after 17 cycles NFock= 16 Conv=0.32D-08 -V/T= 0.9999 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 0.001162348 -0.000153992 0.000868540 2 6 0.003408294 0.002356877 -0.003558359 3 6 -0.000233211 0.000587329 0.000577524 4 6 0.000274820 -0.000664158 0.000696938 5 6 -0.000819681 0.000075480 0.000152874 6 6 -0.000469192 0.000250179 0.000402064 7 1 0.000029288 0.000030474 -0.000157329 8 1 0.000060567 -0.000075209 0.000069123 9 1 -0.000026086 0.000027333 0.000026296 10 1 -0.000108599 0.000003643 -0.000089781 11 6 -0.000893213 -0.000553265 -0.002937267 12 1 0.000485021 0.000127586 0.000829949 13 1 0.000178094 -0.000514430 -0.000680758 14 6 0.001890169 -0.004319046 0.006578852 15 1 -0.000670564 0.000443245 0.001661768 16 1 -0.000780295 -0.001411326 0.000062944 17 8 -0.000880193 -0.002562943 0.002442837 18 16 -0.001103981 0.006997285 -0.007375443 19 8 -0.001503586 -0.000645062 0.000429229 ------------------------------------------------------------------- Cartesian Forces: Max 0.007375443 RMS 0.002045995 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007699551 RMS 0.001087023 Search for a saddle point. Step number 4 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.05391 0.00307 0.00782 0.01036 0.01188 Eigenvalues --- 0.01339 0.01802 0.02060 0.02213 0.02527 Eigenvalues --- 0.02593 0.02841 0.03002 0.03127 0.03695 Eigenvalues --- 0.04319 0.04960 0.05310 0.06350 0.06941 Eigenvalues --- 0.07306 0.09698 0.10217 0.10950 0.11065 Eigenvalues --- 0.11141 0.11475 0.12622 0.13718 0.15086 Eigenvalues --- 0.15501 0.15845 0.16580 0.25342 0.25604 Eigenvalues --- 0.25968 0.26240 0.26544 0.27092 0.27311 Eigenvalues --- 0.27916 0.28036 0.29297 0.38461 0.41237 Eigenvalues --- 0.47204 0.48409 0.50973 0.53295 0.57976 Eigenvalues --- 0.68443 Eigenvectors required to have negative eigenvalues: R15 R18 R19 D23 D26 1 -0.83191 -0.26858 0.18430 0.17309 0.15659 D16 D13 R7 A23 R5 1 -0.13147 -0.12560 0.12491 0.12090 0.08466 RFO step: Lambda0=2.707548852D-06 Lambda=-2.08527232D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04697386 RMS(Int)= 0.00325273 Iteration 2 RMS(Cart)= 0.00403289 RMS(Int)= 0.00089018 Iteration 3 RMS(Cart)= 0.00001065 RMS(Int)= 0.00089015 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00089015 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75664 0.00012 0.00000 0.00626 0.00613 2.76277 R2 2.56146 -0.00086 0.00000 -0.00487 -0.00470 2.55676 R3 2.05913 -0.00004 0.00000 -0.00033 -0.00033 2.05879 R4 2.76124 -0.00020 0.00000 0.00435 0.00481 2.76605 R5 2.59750 0.00434 0.00000 -0.00300 -0.00260 2.59489 R6 2.76138 -0.00068 0.00000 0.00033 0.00018 2.76156 R7 2.58225 -0.00074 0.00000 -0.00059 -0.00019 2.58205 R8 2.55923 -0.00084 0.00000 -0.00344 -0.00330 2.55594 R9 2.06126 -0.00007 0.00000 -0.00008 -0.00008 2.06118 R10 2.73737 -0.00047 0.00000 0.00281 0.00311 2.74049 R11 2.05595 -0.00003 0.00000 -0.00007 -0.00007 2.05589 R12 2.06063 -0.00005 0.00000 -0.00035 -0.00035 2.06028 R13 2.04699 -0.00003 0.00000 -0.00007 -0.00007 2.04692 R14 2.04820 -0.00035 0.00000 -0.00026 -0.00026 2.04794 R15 4.15710 -0.00133 0.00000 -0.08724 -0.08745 4.06965 R16 2.05472 0.00168 0.00000 -0.00331 -0.00331 2.05141 R17 2.04839 0.00155 0.00000 -0.00395 -0.00395 2.04444 R18 4.18310 0.00770 0.00000 0.16225 0.16196 4.34506 R19 2.76036 -0.00327 0.00000 -0.02841 -0.02915 2.73122 R20 2.70684 0.00168 0.00000 -0.00904 -0.00904 2.69780 A1 2.12322 -0.00017 0.00000 -0.00064 -0.00094 2.12228 A2 2.04303 0.00017 0.00000 -0.00231 -0.00216 2.04087 A3 2.11672 0.00000 0.00000 0.00301 0.00316 2.11988 A4 2.05119 0.00004 0.00000 0.00046 0.00055 2.05175 A5 2.10494 0.00029 0.00000 -0.00063 0.00073 2.10566 A6 2.11750 -0.00029 0.00000 0.00302 0.00137 2.11887 A7 2.06192 -0.00020 0.00000 -0.00268 -0.00248 2.05943 A8 2.11006 0.00051 0.00000 0.00590 0.00434 2.11440 A9 2.10405 -0.00032 0.00000 -0.00214 -0.00083 2.10322 A10 2.12291 0.00012 0.00000 0.00163 0.00131 2.12422 A11 2.04106 -0.00002 0.00000 -0.00109 -0.00093 2.04014 A12 2.11920 -0.00010 0.00000 -0.00055 -0.00038 2.11882 A13 2.09749 0.00019 0.00000 0.00160 0.00172 2.09920 A14 2.12748 -0.00013 0.00000 0.00035 0.00028 2.12776 A15 2.05820 -0.00006 0.00000 -0.00191 -0.00198 2.05622 A16 2.10930 0.00002 0.00000 -0.00005 0.00009 2.10938 A17 2.12082 -0.00006 0.00000 0.00145 0.00138 2.12221 A18 2.05307 0.00003 0.00000 -0.00140 -0.00147 2.05159 A19 2.17221 0.00005 0.00000 -0.00094 -0.00234 2.16987 A20 2.13955 -0.00039 0.00000 -0.00610 -0.00512 2.13444 A21 1.60863 0.00099 0.00000 0.03987 0.03824 1.64687 A22 1.96878 0.00029 0.00000 0.00449 0.00432 1.97309 A23 1.36003 0.00009 0.00000 0.00344 0.00438 1.36441 A24 1.81264 -0.00064 0.00000 -0.01451 -0.01401 1.79863 A25 2.12991 -0.00008 0.00000 0.00876 0.00533 2.13525 A26 2.10923 0.00054 0.00000 0.02353 0.02307 2.13230 A27 1.77328 -0.00155 0.00000 -0.04599 -0.04646 1.72682 A28 1.94025 -0.00034 0.00000 0.01440 0.01295 1.95320 A29 1.56146 0.00031 0.00000 -0.04360 -0.04348 1.51798 A30 1.79571 0.00110 0.00000 -0.00734 -0.00653 1.78918 A31 2.07870 0.00179 0.00000 0.05398 0.04984 2.12854 A32 1.71445 -0.00057 0.00000 -0.02487 -0.02854 1.68591 A33 1.75186 -0.00019 0.00000 -0.00588 -0.00440 1.74745 A34 2.20850 0.00023 0.00000 0.04907 0.05052 2.25902 D1 0.02167 0.00001 0.00000 -0.00836 -0.00825 0.01342 D2 3.01712 0.00029 0.00000 0.01357 0.01361 3.03073 D3 3.14115 0.00003 0.00000 -0.00493 -0.00488 3.13626 D4 -0.14659 0.00032 0.00000 0.01700 0.01698 -0.12961 D5 -0.02245 0.00008 0.00000 0.00932 0.00928 -0.01317 D6 3.11977 0.00009 0.00000 0.00816 0.00811 3.12788 D7 -3.14100 0.00005 0.00000 0.00582 0.00583 -3.13517 D8 0.00122 0.00005 0.00000 0.00465 0.00466 0.00588 D9 -0.00173 -0.00013 0.00000 -0.00129 -0.00138 -0.00311 D10 3.01227 -0.00027 0.00000 0.00810 0.00802 3.02029 D11 -2.99607 -0.00047 0.00000 -0.02306 -0.02336 -3.01943 D12 0.01793 -0.00060 0.00000 -0.01368 -0.01396 0.00397 D13 2.74013 -0.00065 0.00000 0.06119 0.06155 2.80168 D14 0.11429 -0.00083 0.00000 -0.05117 -0.05167 0.06262 D15 -1.85477 -0.00132 0.00000 -0.01931 -0.01958 -1.87435 D16 -0.55321 -0.00033 0.00000 0.08374 0.08419 -0.46902 D17 3.10413 -0.00050 0.00000 -0.02862 -0.02903 3.07510 D18 1.13507 -0.00099 0.00000 0.00323 0.00306 1.13813 D19 -0.01793 0.00017 0.00000 0.01038 0.01039 -0.00754 D20 3.12769 0.00007 0.00000 0.01076 0.01072 3.13841 D21 -3.03238 0.00025 0.00000 0.00041 0.00065 -3.03173 D22 0.11324 0.00014 0.00000 0.00080 0.00098 0.11422 D23 0.28257 0.00086 0.00000 0.04231 0.04197 0.32454 D24 -2.94283 0.00026 0.00000 0.00207 0.00221 -2.94062 D25 -1.05827 0.00006 0.00000 0.01026 0.01011 -1.04815 D26 -2.98969 0.00073 0.00000 0.05190 0.05150 -2.93819 D27 0.06809 0.00013 0.00000 0.01167 0.01174 0.07983 D28 1.95266 -0.00006 0.00000 0.01985 0.01965 1.97230 D29 0.01822 -0.00008 0.00000 -0.00987 -0.00983 0.00839 D30 -3.13026 -0.00008 0.00000 -0.00432 -0.00434 -3.13460 D31 -3.12758 0.00002 0.00000 -0.01027 -0.01018 -3.13776 D32 0.00712 0.00002 0.00000 -0.00472 -0.00468 0.00243 D33 0.00216 -0.00004 0.00000 -0.00003 -0.00008 0.00208 D34 -3.14004 -0.00004 0.00000 0.00109 0.00105 -3.13899 D35 -3.13281 -0.00004 0.00000 -0.00537 -0.00536 -3.13817 D36 0.00818 -0.00004 0.00000 -0.00425 -0.00423 0.00394 D37 1.08139 -0.00030 0.00000 -0.12800 -0.12956 0.95183 D38 -1.09705 -0.00012 0.00000 -0.11734 -0.11850 -1.21554 D39 -3.03122 -0.00053 0.00000 -0.12459 -0.12563 3.12634 D40 -0.82311 0.00011 0.00000 -0.10090 -0.09968 -0.92279 D41 -3.08584 0.00013 0.00000 -0.14260 -0.14216 3.05519 D42 1.31766 -0.00009 0.00000 -0.10780 -0.10636 1.21130 D43 -0.94507 -0.00007 0.00000 -0.14950 -0.14884 -1.09390 D44 -3.01753 -0.00027 0.00000 -0.10414 -0.10343 -3.12096 D45 1.00293 -0.00026 0.00000 -0.14584 -0.14591 0.85702 D46 -0.15402 0.00081 0.00000 0.13284 0.13390 -0.02013 D47 1.75693 0.00018 0.00000 0.12469 0.12384 1.88077 Item Value Threshold Converged? Maximum Force 0.007700 0.000450 NO RMS Force 0.001087 0.000300 NO Maximum Displacement 0.286700 0.001800 NO RMS Displacement 0.047308 0.001200 NO Predicted change in Energy=-1.300539D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.582269 -1.538002 0.106647 2 6 0 0.576540 -0.604444 0.611043 3 6 0 0.883455 0.824986 0.540089 4 6 0 2.171360 1.222899 -0.024289 5 6 0 3.067328 0.310076 -0.464024 6 6 0 2.762510 -1.106016 -0.394328 7 1 0 1.345508 -2.599597 0.169067 8 1 0 2.380090 2.292439 -0.071304 9 1 0 4.029662 0.602349 -0.878849 10 1 0 3.517620 -1.802871 -0.758825 11 6 0 -0.054804 1.765914 0.858330 12 1 0 -0.946859 1.566739 1.439583 13 1 0 0.084314 2.818643 0.641851 14 6 0 -0.663778 -1.051739 0.994582 15 1 0 -1.313638 -0.474708 1.645091 16 1 0 -0.923056 -2.102080 0.993563 17 8 0 -1.441707 1.135442 -0.663790 18 16 0 -1.898526 -0.232141 -0.763390 19 8 0 -3.176882 -0.786111 -0.451928 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461997 0.000000 3 C 2.501984 1.463729 0.000000 4 C 2.826083 2.507245 1.461355 0.000000 5 C 2.438536 2.862890 2.458187 1.352543 0.000000 6 C 1.352980 2.457805 2.851798 2.431096 1.450203 7 H 1.089466 2.183412 3.475474 3.915468 3.439719 8 H 3.916690 3.479989 2.183378 1.090732 2.134547 9 H 3.397357 3.949705 3.458550 2.137437 1.087929 10 H 2.136535 3.458715 3.941019 3.392232 2.180415 11 C 3.763096 2.465430 1.366365 2.455543 3.689959 12 H 4.220500 2.778716 2.170100 3.461855 4.616993 13 H 4.637959 3.458434 2.150268 2.710333 4.051450 14 C 2.463657 1.373159 2.474387 3.774929 4.231221 15 H 3.447272 2.158440 2.781627 4.220653 4.925152 16 H 2.716884 2.153608 3.469415 4.654774 4.885308 17 O 4.109173 2.953934 2.636680 3.670268 4.588304 18 S 3.818137 2.855456 3.248999 4.384905 5.004332 19 O 4.850450 3.905264 4.479516 5.729109 6.339711 6 7 8 9 10 6 C 0.000000 7 H 2.134500 0.000000 8 H 3.435126 5.006012 0.000000 9 H 2.181501 4.307582 2.495921 0.000000 10 H 1.090255 2.492755 4.305604 2.462047 0.000000 11 C 4.213596 4.636124 2.658978 4.588522 5.302228 12 H 4.926080 4.922145 3.725321 5.574131 6.009895 13 H 4.863060 5.583141 2.460908 4.773914 5.925190 14 C 3.697495 2.667315 4.645942 5.317342 4.595947 15 H 4.601387 3.710102 4.924099 6.006761 5.557327 16 H 4.062239 2.464488 5.599690 5.945526 4.783304 17 O 4.772021 4.734209 4.036808 5.501483 5.765209 18 S 4.756588 4.122874 5.015880 5.987747 5.639313 19 O 5.948280 4.911861 6.364141 7.351487 6.778226 11 12 13 14 15 11 C 0.000000 12 H 1.083184 0.000000 13 H 1.083724 1.807474 0.000000 14 C 2.885928 2.671065 3.957767 0.000000 15 H 2.687757 2.084290 3.715767 1.085562 0.000000 16 H 3.966551 3.695907 5.035079 1.081870 1.795935 17 O 2.153565 2.203422 2.620421 2.852917 2.817786 18 S 3.165677 2.999122 3.900467 2.299307 2.490325 19 O 4.239927 3.753228 4.982571 2.911811 2.822435 16 17 18 19 16 H 0.000000 17 O 3.673876 0.000000 18 S 2.745014 1.445298 0.000000 19 O 2.983446 2.597708 1.427615 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.504538 -1.564103 0.162329 2 6 0 0.562658 -0.565540 0.665486 3 6 0 0.913334 0.844761 0.490618 4 6 0 2.178523 1.160346 -0.169126 5 6 0 3.015415 0.190372 -0.602868 6 6 0 2.667210 -1.206775 -0.430180 7 1 0 1.235871 -2.610591 0.302391 8 1 0 2.420403 2.216714 -0.292726 9 1 0 3.961008 0.421545 -1.088668 10 1 0 3.375358 -1.951614 -0.794044 11 6 0 0.028043 1.837239 0.803985 12 1 0 -0.834453 1.706056 1.445996 13 1 0 0.189910 2.869518 0.516482 14 6 0 -0.667396 -0.942768 1.145310 15 1 0 -1.257754 -0.304650 1.795485 16 1 0 -0.961886 -1.980902 1.222749 17 8 0 -1.466842 1.171115 -0.595815 18 16 0 -1.975025 -0.181861 -0.586146 19 8 0 -3.250909 -0.668303 -0.169517 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9961727 0.6935330 0.5931438 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.2636568113 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\mg5715\Desktop\computational lab\exercise 3\exo_1\TS_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 -0.001723 -0.002162 -0.001777 Ang= -0.38 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.341401731572E-02 A.U. after 17 cycles NFock= 16 Conv=0.23D-08 -V/T= 0.9999 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 -0.000878929 0.000156729 0.000850767 2 6 -0.001633956 -0.000525969 0.000197073 3 6 -0.000761857 0.000420332 0.000784302 4 6 -0.000602760 0.000186224 -0.000123089 5 6 0.000285164 -0.000718145 -0.000100235 6 6 0.000598294 0.000596271 -0.000230931 7 1 -0.000001327 0.000017805 -0.000106065 8 1 0.000007629 -0.000022641 -0.000025861 9 1 0.000039341 -0.000007582 0.000100116 10 1 -0.000002518 -0.000004904 0.000036351 11 6 0.002350390 -0.000568867 0.001365005 12 1 -0.000062728 -0.000020540 0.000115759 13 1 -0.000392913 -0.000442068 -0.000769718 14 6 0.005067590 -0.000313651 0.001818873 15 1 -0.000369564 -0.000260680 0.001343846 16 1 0.000342699 -0.000852916 0.000291044 17 8 -0.000047089 0.003591672 -0.001276192 18 16 -0.003560064 -0.001237388 -0.004465458 19 8 -0.000377401 0.000006319 0.000194414 ------------------------------------------------------------------- Cartesian Forces: Max 0.005067590 RMS 0.001306169 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005423077 RMS 0.000771124 Search for a saddle point. Step number 5 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.05401 0.00444 0.00785 0.01036 0.01188 Eigenvalues --- 0.01332 0.01804 0.02064 0.02211 0.02527 Eigenvalues --- 0.02579 0.02832 0.02998 0.03101 0.03681 Eigenvalues --- 0.04312 0.04947 0.05219 0.06360 0.06956 Eigenvalues --- 0.07208 0.09691 0.10136 0.10950 0.11065 Eigenvalues --- 0.11136 0.11360 0.12480 0.13645 0.15085 Eigenvalues --- 0.15495 0.15775 0.16584 0.25338 0.25606 Eigenvalues --- 0.25959 0.26239 0.26538 0.27091 0.27299 Eigenvalues --- 0.27906 0.28036 0.29291 0.38453 0.41189 Eigenvalues --- 0.47198 0.48386 0.50946 0.53251 0.57975 Eigenvalues --- 0.68433 Eigenvectors required to have negative eigenvalues: R15 R18 R19 D23 D26 1 -0.82102 -0.28703 0.18516 0.16712 0.14965 D16 D13 R7 A23 R5 1 -0.14320 -0.13444 0.12704 0.12032 0.08461 RFO step: Lambda0=8.190203566D-05 Lambda=-5.25244742D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02158656 RMS(Int)= 0.00042878 Iteration 2 RMS(Cart)= 0.00054827 RMS(Int)= 0.00013108 Iteration 3 RMS(Cart)= 0.00000028 RMS(Int)= 0.00013108 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76277 -0.00060 0.00000 -0.00194 -0.00195 2.76082 R2 2.55676 0.00052 0.00000 0.00265 0.00267 2.55943 R3 2.05879 -0.00002 0.00000 -0.00024 -0.00024 2.05855 R4 2.76605 -0.00017 0.00000 -0.00084 -0.00073 2.76532 R5 2.59489 -0.00223 0.00000 -0.01008 -0.01000 2.58490 R6 2.76156 -0.00010 0.00000 -0.00376 -0.00378 2.75778 R7 2.58205 -0.00114 0.00000 0.00252 0.00259 2.58464 R8 2.55594 0.00040 0.00000 0.00314 0.00315 2.55909 R9 2.06118 -0.00002 0.00000 -0.00009 -0.00009 2.06109 R10 2.74049 -0.00055 0.00000 -0.00318 -0.00315 2.73734 R11 2.05589 -0.00001 0.00000 -0.00024 -0.00024 2.05565 R12 2.06028 -0.00001 0.00000 -0.00014 -0.00014 2.06015 R13 2.04692 0.00012 0.00000 0.00137 0.00137 2.04829 R14 2.04794 -0.00033 0.00000 0.00000 0.00000 2.04794 R15 4.06965 0.00153 0.00000 -0.07162 -0.07165 3.99800 R16 2.05141 0.00089 0.00000 0.00009 0.00009 2.05151 R17 2.04444 0.00075 0.00000 0.00059 0.00059 2.04503 R18 4.34506 0.00542 0.00000 0.07552 0.07545 4.42051 R19 2.73122 0.00328 0.00000 0.02173 0.02159 2.75281 R20 2.69780 0.00038 0.00000 -0.00347 -0.00347 2.69433 A1 2.12228 0.00012 0.00000 -0.00011 -0.00014 2.12214 A2 2.04087 -0.00002 0.00000 0.00095 0.00096 2.04183 A3 2.11988 -0.00010 0.00000 -0.00081 -0.00080 2.11908 A4 2.05175 0.00006 0.00000 -0.00013 -0.00014 2.05160 A5 2.10566 -0.00044 0.00000 0.00287 0.00299 2.10865 A6 2.11887 0.00041 0.00000 -0.00237 -0.00249 2.11638 A7 2.05943 -0.00007 0.00000 0.00090 0.00090 2.06033 A8 2.11440 0.00033 0.00000 -0.00342 -0.00355 2.11085 A9 2.10322 -0.00026 0.00000 0.00187 0.00200 2.10521 A10 2.12422 0.00009 0.00000 -0.00007 -0.00011 2.12411 A11 2.04014 -0.00002 0.00000 0.00140 0.00141 2.04155 A12 2.11882 -0.00007 0.00000 -0.00135 -0.00133 2.11748 A13 2.09920 -0.00013 0.00000 -0.00049 -0.00048 2.09872 A14 2.12776 0.00006 0.00000 -0.00082 -0.00082 2.12694 A15 2.05622 0.00006 0.00000 0.00131 0.00130 2.05752 A16 2.10938 -0.00007 0.00000 -0.00016 -0.00014 2.10925 A17 2.12221 0.00002 0.00000 -0.00105 -0.00106 2.12114 A18 2.05159 0.00005 0.00000 0.00121 0.00120 2.05280 A19 2.16987 -0.00015 0.00000 -0.00074 -0.00111 2.16875 A20 2.13444 0.00010 0.00000 -0.00266 -0.00243 2.13201 A21 1.64687 0.00085 0.00000 0.02669 0.02668 1.67355 A22 1.97309 0.00007 0.00000 0.00200 0.00205 1.97514 A23 1.36441 0.00014 0.00000 0.01405 0.01414 1.37855 A24 1.79863 -0.00130 0.00000 -0.03128 -0.03126 1.76737 A25 2.13525 0.00004 0.00000 0.00894 0.00867 2.14392 A26 2.13230 -0.00024 0.00000 0.00482 0.00484 2.13714 A27 1.72682 0.00017 0.00000 -0.01560 -0.01574 1.71108 A28 1.95320 -0.00012 0.00000 -0.00455 -0.00465 1.94855 A29 1.51798 0.00034 0.00000 -0.00911 -0.00895 1.50903 A30 1.78918 0.00036 0.00000 0.00101 0.00111 1.79029 A31 2.12854 -0.00093 0.00000 0.00452 0.00384 2.13238 A32 1.68591 -0.00050 0.00000 -0.01093 -0.01154 1.67438 A33 1.74745 0.00019 0.00000 -0.00269 -0.00239 1.74507 A34 2.25902 0.00023 0.00000 0.00571 0.00584 2.26486 D1 0.01342 0.00002 0.00000 -0.00280 -0.00279 0.01063 D2 3.03073 0.00029 0.00000 0.00028 0.00028 3.03102 D3 3.13626 -0.00002 0.00000 -0.00172 -0.00172 3.13455 D4 -0.12961 0.00024 0.00000 0.00135 0.00135 -0.12825 D5 -0.01317 -0.00001 0.00000 -0.00295 -0.00295 -0.01611 D6 3.12788 -0.00006 0.00000 -0.00261 -0.00262 3.12526 D7 -3.13517 0.00004 0.00000 -0.00409 -0.00408 -3.13925 D8 0.00588 -0.00001 0.00000 -0.00376 -0.00375 0.00213 D9 -0.00311 0.00001 0.00000 0.00981 0.00980 0.00669 D10 3.02029 -0.00002 0.00000 0.00378 0.00380 3.02409 D11 -3.01943 -0.00019 0.00000 0.00631 0.00631 -3.01313 D12 0.00397 -0.00022 0.00000 0.00028 0.00030 0.00427 D13 2.80168 -0.00082 0.00000 0.00811 0.00820 2.80988 D14 0.06262 0.00019 0.00000 -0.01938 -0.01942 0.04320 D15 -1.87435 -0.00029 0.00000 -0.01116 -0.01121 -1.88556 D16 -0.46902 -0.00057 0.00000 0.01148 0.01158 -0.45745 D17 3.07510 0.00044 0.00000 -0.01600 -0.01605 3.05905 D18 1.13813 -0.00004 0.00000 -0.00779 -0.00783 1.13030 D19 -0.00754 -0.00006 0.00000 -0.01184 -0.01184 -0.01937 D20 3.13841 0.00000 0.00000 -0.00671 -0.00671 3.13170 D21 -3.03173 -0.00007 0.00000 -0.00548 -0.00546 -3.03719 D22 0.11422 0.00000 0.00000 -0.00035 -0.00034 0.11389 D23 0.32454 0.00001 0.00000 0.02382 0.02378 0.34832 D24 -2.94062 0.00022 0.00000 0.00898 0.00896 -2.93166 D25 -1.04815 -0.00075 0.00000 -0.01144 -0.01143 -1.05959 D26 -2.93819 -0.00001 0.00000 0.01757 0.01754 -2.92065 D27 0.07983 0.00019 0.00000 0.00272 0.00271 0.08255 D28 1.97230 -0.00078 0.00000 -0.01769 -0.01768 1.95462 D29 0.00839 0.00008 0.00000 0.00630 0.00630 0.01469 D30 -3.13460 0.00009 0.00000 0.00768 0.00768 -3.12692 D31 -3.13776 0.00001 0.00000 0.00095 0.00095 -3.13680 D32 0.00243 0.00003 0.00000 0.00233 0.00234 0.00477 D33 0.00208 -0.00004 0.00000 0.00129 0.00129 0.00337 D34 -3.13899 0.00000 0.00000 0.00097 0.00097 -3.13802 D35 -3.13817 -0.00006 0.00000 -0.00004 -0.00004 -3.13821 D36 0.00394 -0.00001 0.00000 -0.00036 -0.00036 0.00359 D37 0.95183 -0.00051 0.00000 -0.04970 -0.04969 0.90213 D38 -1.21554 -0.00018 0.00000 -0.04286 -0.04327 -1.25882 D39 3.12634 -0.00045 0.00000 -0.05149 -0.05167 3.07467 D40 -0.92279 0.00031 0.00000 -0.04073 -0.04058 -0.96336 D41 3.05519 0.00018 0.00000 -0.04218 -0.04214 3.01305 D42 1.21130 0.00041 0.00000 -0.03364 -0.03349 1.17781 D43 -1.09390 0.00027 0.00000 -0.03509 -0.03505 -1.12896 D44 -3.12096 0.00037 0.00000 -0.04026 -0.04017 3.12206 D45 0.85702 0.00024 0.00000 -0.04171 -0.04173 0.81529 D46 -0.02013 -0.00001 0.00000 0.05327 0.05321 0.03308 D47 1.88077 -0.00012 0.00000 0.04199 0.04178 1.92255 Item Value Threshold Converged? Maximum Force 0.005423 0.000450 NO RMS Force 0.000771 0.000300 NO Maximum Displacement 0.111269 0.001800 NO RMS Displacement 0.021727 0.001200 NO Predicted change in Energy=-2.308058D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.586745 -1.542639 0.117639 2 6 0 0.579887 -0.610259 0.618952 3 6 0 0.882731 0.819268 0.540800 4 6 0 2.161302 1.219201 -0.038011 5 6 0 3.061810 0.306466 -0.473770 6 6 0 2.764815 -1.108859 -0.390659 7 1 0 1.354750 -2.604760 0.186440 8 1 0 2.364859 2.289131 -0.096340 9 1 0 4.021193 0.601254 -0.893288 10 1 0 3.521681 -1.806035 -0.750654 11 6 0 -0.060321 1.756497 0.861659 12 1 0 -0.937543 1.557284 1.466351 13 1 0 0.070204 2.807777 0.633117 14 6 0 -0.653628 -1.054199 1.009369 15 1 0 -1.311119 -0.476405 1.651562 16 1 0 -0.922394 -2.102454 1.002592 17 8 0 -1.452717 1.180561 -0.623437 18 16 0 -1.891030 -0.199534 -0.782392 19 8 0 -3.159818 -0.790519 -0.510809 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.460963 0.000000 3 C 2.500662 1.463342 0.000000 4 C 2.825262 2.505873 1.459353 0.000000 5 C 2.438190 2.862581 2.457784 1.354210 0.000000 6 C 1.354394 2.458013 2.850882 2.430731 1.448536 7 H 1.089337 2.183006 3.474528 3.914535 3.438774 8 H 3.915828 3.479113 2.182463 1.090682 2.135218 9 H 3.397762 3.949332 3.457468 2.138353 1.087801 10 H 2.137121 3.458302 3.940067 3.392719 2.179634 11 C 3.761741 2.463799 1.367734 2.456360 3.692379 12 H 4.219073 2.778294 2.171338 3.461249 4.617730 13 H 4.635918 3.455857 2.150091 2.710476 4.053574 14 C 2.460290 1.367869 2.467759 3.766853 4.225587 15 H 3.447810 2.158727 2.779486 4.217517 4.924676 16 H 2.718880 2.151900 3.465283 4.650315 4.884303 17 O 4.147691 2.980276 2.634444 3.661331 4.600803 18 S 3.835218 2.870172 3.237675 4.357557 4.988176 19 O 4.846699 3.910786 4.476549 5.707612 6.317705 6 7 8 9 10 6 C 0.000000 7 H 2.135193 0.000000 8 H 3.434082 5.005043 0.000000 9 H 2.180735 4.307465 2.495495 0.000000 10 H 1.090182 2.492327 4.305432 2.462701 0.000000 11 C 4.214257 4.634535 2.661383 4.590554 5.303011 12 H 4.925876 4.920914 3.726051 5.574132 6.009301 13 H 4.863032 5.580783 2.463035 4.775874 5.925773 14 C 3.694430 2.667402 4.638071 5.311739 4.593053 15 H 4.602598 3.712592 4.920992 6.005927 5.558284 16 H 4.064958 2.470587 5.594613 5.945035 4.786599 17 O 4.804498 4.781885 4.010067 5.511089 5.803496 18 S 4.759959 4.154375 4.977621 5.967238 5.646174 19 O 5.934396 4.915176 6.338618 7.324632 6.762487 11 12 13 14 15 11 C 0.000000 12 H 1.083907 0.000000 13 H 1.083724 1.809299 0.000000 14 C 2.876429 2.666324 3.947196 0.000000 15 H 2.678487 2.075995 3.705555 1.085612 0.000000 16 H 3.956581 3.689036 5.023160 1.082183 1.793406 17 O 2.115651 2.185071 2.558524 2.880755 2.818015 18 S 3.143319 3.008719 3.859278 2.339235 2.517357 19 O 4.240028 3.789439 4.968837 2.943035 2.862202 16 17 18 19 16 H 0.000000 17 O 3.701811 0.000000 18 S 2.783079 1.456725 0.000000 19 O 3.002936 2.609988 1.425779 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.522776 -1.561510 0.164848 2 6 0 0.573082 -0.574459 0.673007 3 6 0 0.905679 0.839325 0.494229 4 6 0 2.154545 1.169956 -0.184541 5 6 0 3.002773 0.209183 -0.621934 6 6 0 2.676677 -1.190315 -0.439394 7 1 0 1.269371 -2.611137 0.308806 8 1 0 2.380435 2.228766 -0.316755 9 1 0 3.940672 0.452806 -1.116206 10 1 0 3.391731 -1.927654 -0.804808 11 6 0 0.008337 1.819333 0.818355 12 1 0 -0.833499 1.679109 1.486565 13 1 0 0.150123 2.852097 0.522122 14 6 0 -0.643851 -0.960804 1.163800 15 1 0 -1.244848 -0.329673 1.811126 16 1 0 -0.938384 -1.999771 1.233926 17 8 0 -1.489137 1.201047 -0.542260 18 16 0 -1.970679 -0.172804 -0.594211 19 8 0 -3.233970 -0.711539 -0.211193 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9759431 0.6949603 0.5941792 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.1491129332 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\mg5715\Desktop\computational lab\exercise 3\exo_1\TS_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999982 -0.004849 -0.000647 -0.003359 Ang= -0.68 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.356171396754E-02 A.U. after 16 cycles NFock= 15 Conv=0.61D-08 -V/T= 0.9999 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 0.000999486 -0.000044800 -0.000264833 2 6 0.001305674 0.001419687 -0.000307279 3 6 -0.001049880 0.000335727 0.000414535 4 6 0.000911757 -0.000451688 -0.000444149 5 6 -0.000415125 0.000903334 0.000335536 6 6 -0.000790299 -0.000577782 0.000346970 7 1 0.000028890 0.000017033 0.000002417 8 1 -0.000013196 -0.000020678 -0.000055853 9 1 -0.000029072 0.000008820 0.000001875 10 1 -0.000014090 -0.000008183 0.000004022 11 6 0.002167252 0.000033860 0.001697970 12 1 0.000185637 0.000004793 0.000298205 13 1 -0.000429834 -0.000256720 -0.000585421 14 6 -0.000905790 -0.001828881 0.001415537 15 1 -0.000055939 -0.000186695 0.000598273 16 1 0.000603565 -0.000569000 0.000300195 17 8 -0.002810124 -0.005671604 -0.002645485 18 16 0.000851157 0.006686927 -0.001526026 19 8 -0.000540070 0.000205850 0.000413512 ------------------------------------------------------------------- Cartesian Forces: Max 0.006686927 RMS 0.001454984 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005454000 RMS 0.000732076 Search for a saddle point. Step number 6 out of a maximum of 111 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 --- -0.05100 0.00249 0.00793 0.01048 0.01190 Eigenvalues --- 0.01405 0.01818 0.02046 0.02222 0.02527 Eigenvalues --- 0.02574 0.02824 0.02980 0.03083 0.03676 Eigenvalues --- 0.04382 0.04944 0.05162 0.06367 0.06966 Eigenvalues --- 0.07194 0.09696 0.10110 0.10949 0.11065 Eigenvalues --- 0.11095 0.11195 0.12424 0.13604 0.15086 Eigenvalues --- 0.15490 0.15718 0.16583 0.25336 0.25609 Eigenvalues --- 0.25988 0.26239 0.26542 0.27111 0.27403 Eigenvalues --- 0.28030 0.28038 0.29617 0.38580 0.41180 Eigenvalues --- 0.47195 0.48374 0.50959 0.53228 0.57976 Eigenvalues --- 0.68431 Eigenvectors required to have negative eigenvalues: R15 R18 R19 D16 D13 1 0.73796 0.36660 -0.17334 0.16798 0.15571 D23 D41 D26 D45 D38 1 -0.13794 -0.13278 -0.12766 -0.12704 -0.12542 RFO step: Lambda0=1.835408309D-04 Lambda=-3.04588497D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01717586 RMS(Int)= 0.00020997 Iteration 2 RMS(Cart)= 0.00019859 RMS(Int)= 0.00005952 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00005952 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76082 0.00035 0.00000 0.00006 0.00004 2.76086 R2 2.55943 -0.00082 0.00000 -0.00118 -0.00117 2.55827 R3 2.05855 -0.00002 0.00000 -0.00002 -0.00002 2.05853 R4 2.76532 -0.00032 0.00000 -0.00587 -0.00588 2.75943 R5 2.58490 0.00167 0.00000 0.01045 0.01044 2.59534 R6 2.75778 0.00040 0.00000 -0.00027 -0.00028 2.75750 R7 2.58464 -0.00091 0.00000 0.00530 0.00532 2.58996 R8 2.55909 -0.00084 0.00000 -0.00100 -0.00099 2.55809 R9 2.06109 -0.00002 0.00000 -0.00007 -0.00007 2.06102 R10 2.73734 0.00037 0.00000 -0.00027 -0.00025 2.73709 R11 2.05565 -0.00002 0.00000 -0.00013 -0.00013 2.05551 R12 2.06015 -0.00001 0.00000 -0.00005 -0.00005 2.06010 R13 2.04829 0.00002 0.00000 0.00040 0.00040 2.04869 R14 2.04794 -0.00018 0.00000 0.00015 0.00015 2.04809 R15 3.99800 0.00219 0.00000 -0.05934 -0.05937 3.93863 R16 2.05151 0.00029 0.00000 0.00011 0.00011 2.05162 R17 2.04503 0.00040 0.00000 -0.00049 -0.00049 2.04454 R18 4.42051 0.00284 0.00000 0.00451 0.00453 4.42504 R19 2.75281 -0.00545 0.00000 -0.01519 -0.01520 2.73761 R20 2.69433 0.00047 0.00000 0.00221 0.00221 2.69654 A1 2.12214 -0.00002 0.00000 0.00005 0.00002 2.12216 A2 2.04183 0.00003 0.00000 -0.00013 -0.00011 2.04171 A3 2.11908 -0.00001 0.00000 0.00006 0.00008 2.11915 A4 2.05160 -0.00001 0.00000 0.00040 0.00042 2.05202 A5 2.10865 0.00007 0.00000 -0.00413 -0.00403 2.10463 A6 2.11638 -0.00007 0.00000 0.00347 0.00335 2.11974 A7 2.06033 -0.00010 0.00000 0.00044 0.00042 2.06075 A8 2.11085 0.00007 0.00000 0.00216 0.00207 2.11293 A9 2.10521 0.00002 0.00000 -0.00302 -0.00292 2.10229 A10 2.12411 0.00002 0.00000 0.00007 0.00003 2.12415 A11 2.04155 0.00000 0.00000 0.00006 0.00007 2.04162 A12 2.11748 -0.00003 0.00000 -0.00014 -0.00013 2.11736 A13 2.09872 0.00005 0.00000 -0.00059 -0.00059 2.09813 A14 2.12694 -0.00004 0.00000 0.00030 0.00030 2.12724 A15 2.05752 -0.00001 0.00000 0.00029 0.00029 2.05782 A16 2.10925 0.00006 0.00000 -0.00053 -0.00053 2.10872 A17 2.12114 -0.00005 0.00000 0.00033 0.00033 2.12147 A18 2.05280 -0.00001 0.00000 0.00020 0.00020 2.05300 A19 2.16875 0.00006 0.00000 -0.00223 -0.00248 2.16627 A20 2.13201 -0.00004 0.00000 -0.00155 -0.00151 2.13049 A21 1.67355 0.00008 0.00000 0.01217 0.01220 1.68575 A22 1.97514 0.00001 0.00000 0.00204 0.00215 1.97729 A23 1.37855 0.00021 0.00000 0.02763 0.02766 1.40621 A24 1.76737 -0.00049 0.00000 -0.02729 -0.02728 1.74009 A25 2.14392 -0.00013 0.00000 -0.00528 -0.00536 2.13856 A26 2.13714 -0.00006 0.00000 -0.00329 -0.00327 2.13387 A27 1.71108 -0.00078 0.00000 -0.00108 -0.00115 1.70993 A28 1.94855 0.00005 0.00000 0.00325 0.00317 1.95172 A29 1.50903 0.00020 0.00000 0.00298 0.00304 1.51208 A30 1.79029 0.00110 0.00000 0.01387 0.01387 1.80416 A31 2.13238 0.00029 0.00000 0.00761 0.00751 2.13990 A32 1.67438 0.00064 0.00000 0.00493 0.00492 1.67930 A33 1.74507 -0.00034 0.00000 -0.00530 -0.00528 1.73978 A34 2.26486 -0.00024 0.00000 -0.00084 -0.00078 2.26409 D1 0.01063 0.00004 0.00000 -0.00380 -0.00381 0.00682 D2 3.03102 -0.00004 0.00000 -0.00588 -0.00589 3.02512 D3 3.13455 0.00001 0.00000 -0.00476 -0.00476 3.12978 D4 -0.12825 -0.00006 0.00000 -0.00683 -0.00684 -0.13510 D5 -0.01611 -0.00005 0.00000 -0.00323 -0.00323 -0.01934 D6 3.12526 -0.00002 0.00000 -0.00220 -0.00220 3.12306 D7 -3.13925 -0.00003 0.00000 -0.00223 -0.00223 -3.14149 D8 0.00213 0.00000 0.00000 -0.00120 -0.00121 0.00092 D9 0.00669 0.00003 0.00000 0.01097 0.01098 0.01768 D10 3.02409 -0.00010 0.00000 0.00690 0.00693 3.03102 D11 -3.01313 0.00010 0.00000 0.01361 0.01363 -2.99950 D12 0.00427 -0.00003 0.00000 0.00955 0.00958 0.01385 D13 2.80988 -0.00032 0.00000 -0.02700 -0.02696 2.78293 D14 0.04320 0.00017 0.00000 -0.00969 -0.00969 0.03351 D15 -1.88556 -0.00061 0.00000 -0.02492 -0.02487 -1.91043 D16 -0.45745 -0.00040 0.00000 -0.02939 -0.02935 -0.48680 D17 3.05905 0.00009 0.00000 -0.01208 -0.01209 3.04697 D18 1.13030 -0.00068 0.00000 -0.02731 -0.02726 1.10303 D19 -0.01937 -0.00009 0.00000 -0.01186 -0.01188 -0.03125 D20 3.13170 -0.00007 0.00000 -0.00950 -0.00951 3.12220 D21 -3.03719 0.00004 0.00000 -0.00820 -0.00822 -3.04541 D22 0.11389 0.00005 0.00000 -0.00584 -0.00585 0.10804 D23 0.34832 0.00027 0.00000 0.04125 0.04123 0.38955 D24 -2.93166 0.00052 0.00000 0.02495 0.02495 -2.90672 D25 -1.05959 -0.00003 0.00000 -0.00040 -0.00036 -1.05995 D26 -2.92065 0.00013 0.00000 0.03734 0.03733 -2.88332 D27 0.08255 0.00039 0.00000 0.02104 0.02105 0.10360 D28 1.95462 -0.00017 0.00000 -0.00431 -0.00426 1.95036 D29 0.01469 0.00007 0.00000 0.00500 0.00499 0.01967 D30 -3.12692 0.00002 0.00000 0.00397 0.00397 -3.12295 D31 -3.13680 0.00006 0.00000 0.00253 0.00252 -3.13428 D32 0.00477 0.00001 0.00000 0.00151 0.00150 0.00628 D33 0.00337 0.00000 0.00000 0.00276 0.00277 0.00614 D34 -3.13802 -0.00003 0.00000 0.00178 0.00178 -3.13624 D35 -3.13821 0.00004 0.00000 0.00375 0.00375 -3.13446 D36 0.00359 0.00001 0.00000 0.00276 0.00276 0.00635 D37 0.90213 0.00026 0.00000 -0.01535 -0.01524 0.88690 D38 -1.25882 0.00021 0.00000 -0.01090 -0.01126 -1.27008 D39 3.07467 0.00011 0.00000 -0.02032 -0.02024 3.05443 D40 -0.96336 0.00031 0.00000 0.00475 0.00486 -0.95850 D41 3.01305 0.00045 0.00000 0.00559 0.00565 3.01870 D42 1.17781 0.00019 0.00000 -0.00022 -0.00018 1.17763 D43 -1.12896 0.00033 0.00000 0.00062 0.00060 -1.12835 D44 3.12206 0.00031 0.00000 0.00404 0.00411 3.12617 D45 0.81529 0.00045 0.00000 0.00488 0.00490 0.82019 D46 0.03308 0.00010 0.00000 0.00984 0.00982 0.04290 D47 1.92255 0.00013 0.00000 0.00682 0.00683 1.92938 Item Value Threshold Converged? Maximum Force 0.005454 0.000450 NO RMS Force 0.000732 0.000300 NO Maximum Displacement 0.056544 0.001800 NO RMS Displacement 0.017155 0.001200 NO Predicted change in Energy=-6.190432D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.594046 -1.545211 0.125133 2 6 0 0.581235 -0.613972 0.616551 3 6 0 0.879458 0.813213 0.536081 4 6 0 2.154409 1.216447 -0.048025 5 6 0 3.061293 0.306249 -0.474129 6 6 0 2.771995 -1.109876 -0.380463 7 1 0 1.366354 -2.607828 0.200171 8 1 0 2.350736 2.287100 -0.116331 9 1 0 4.019612 0.603341 -0.894268 10 1 0 3.534238 -1.805856 -0.731235 11 6 0 -0.066285 1.752364 0.855416 12 1 0 -0.923293 1.560601 1.491085 13 1 0 0.054612 2.799521 0.603468 14 6 0 -0.657963 -1.066721 0.998147 15 1 0 -1.310345 -0.498955 1.654438 16 1 0 -0.920117 -2.116248 0.980120 17 8 0 -1.453112 1.199144 -0.598784 18 16 0 -1.892556 -0.169612 -0.777864 19 8 0 -3.162912 -0.761924 -0.510391 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.460987 0.000000 3 C 2.498335 1.460230 0.000000 4 C 2.823251 2.503392 1.459205 0.000000 5 C 2.437177 2.861307 2.457222 1.353685 0.000000 6 C 1.353776 2.457517 2.849566 2.429755 1.448405 7 H 1.089325 2.182944 3.471804 3.912507 3.437927 8 H 3.913757 3.476272 2.182348 1.090646 2.134639 9 H 3.396885 3.948020 3.456952 2.137992 1.087730 10 H 2.136738 3.457939 3.938715 3.391905 2.179625 11 C 3.763511 2.464931 1.370550 2.456602 3.693329 12 H 4.224794 2.785172 2.172678 3.458258 4.616534 13 H 4.634151 3.453903 2.151821 2.709191 4.051883 14 C 2.462245 1.373394 2.472109 3.770513 4.229126 15 H 3.445129 2.160675 2.787067 4.224394 4.928526 16 H 2.716266 2.154779 3.466610 4.649371 4.882106 17 O 4.164218 2.983789 2.622545 3.649362 4.603547 18 S 3.855395 2.874281 3.221251 4.339557 4.985912 19 O 4.862723 3.912867 4.462837 5.692244 6.315302 6 7 8 9 10 6 C 0.000000 7 H 2.134672 0.000000 8 H 3.433173 5.002949 0.000000 9 H 2.180747 4.306876 2.495071 0.000000 10 H 1.090157 2.492067 4.304773 2.463006 0.000000 11 C 4.216118 4.636062 2.659365 4.590882 5.304918 12 H 4.928417 4.927955 3.718985 5.571226 6.011765 13 H 4.861654 5.578776 2.460258 4.773641 5.924418 14 C 3.696897 2.666390 4.641384 5.315078 4.594740 15 H 4.602125 3.704991 4.929628 6.009942 5.556025 16 H 4.061485 2.465344 5.593761 5.942257 4.781878 17 O 4.819830 4.804243 3.985682 5.512984 5.824193 18 S 4.774941 4.185922 4.947584 5.963618 5.668295 19 O 5.946518 4.942318 6.312855 7.321199 6.781621 11 12 13 14 15 11 C 0.000000 12 H 1.084117 0.000000 13 H 1.083805 1.810825 0.000000 14 C 2.884042 2.686300 3.951122 0.000000 15 H 2.693429 2.101966 3.721235 1.085670 0.000000 16 H 3.963678 3.712184 5.025610 1.081923 1.795166 17 O 2.084236 2.186072 2.505963 2.883851 2.825054 18 S 3.113978 3.013509 3.809894 2.341632 2.522604 19 O 4.216180 3.796830 4.927173 2.939959 2.861405 16 17 18 19 16 H 0.000000 17 O 3.710639 0.000000 18 S 2.797416 1.448680 0.000000 19 O 3.014290 2.603270 1.426948 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.545847 -1.557857 0.156313 2 6 0 0.579732 -0.586576 0.663971 3 6 0 0.894131 0.829686 0.497758 4 6 0 2.136466 1.182156 -0.181687 5 6 0 3.001236 0.236845 -0.618751 6 6 0 2.696729 -1.167919 -0.440452 7 1 0 1.307059 -2.611535 0.295492 8 1 0 2.344492 2.244743 -0.312618 9 1 0 3.936118 0.496666 -1.110324 10 1 0 3.425084 -1.893155 -0.803735 11 6 0 -0.015588 1.799660 0.829373 12 1 0 -0.834413 1.653209 1.524635 13 1 0 0.105431 2.831620 0.521079 14 6 0 -0.640219 -0.998553 1.141679 15 1 0 -1.241973 -0.389175 1.808934 16 1 0 -0.918962 -2.042855 1.189557 17 8 0 -1.498080 1.204755 -0.509412 18 16 0 -1.968595 -0.162641 -0.596109 19 8 0 -3.228835 -0.718743 -0.223651 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9842456 0.6953524 0.5938207 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.2760067407 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\mg5715\Desktop\computational lab\exercise 3\exo_1\TS_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999973 -0.006763 0.000238 -0.003013 Ang= -0.85 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.355927741356E-02 A.U. after 15 cycles NFock= 14 Conv=0.56D-08 -V/T= 0.9999 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 -0.000386871 -0.000117603 0.000177758 2 6 -0.001987292 -0.000727975 0.000758002 3 6 -0.000619706 0.000640436 0.000177811 4 6 -0.000325053 0.000188609 0.000030030 5 6 0.000268013 -0.000198324 -0.000080514 6 6 0.000305230 0.000113304 -0.000147473 7 1 0.000002623 -0.000007523 0.000012460 8 1 0.000002834 0.000010343 -0.000007965 9 1 0.000002937 -0.000000270 -0.000003026 10 1 0.000010165 -0.000009509 -0.000003047 11 6 0.001118055 -0.000588067 0.001104379 12 1 0.000095714 -0.000151259 0.000095672 13 1 -0.000171059 -0.000114640 -0.000160019 14 6 0.002617399 0.001104463 -0.000136971 15 1 -0.000208324 -0.000390556 -0.000008352 16 1 0.000464279 -0.000236844 0.000137003 17 8 0.001060290 0.002720393 -0.001281936 18 16 -0.002416159 -0.002502076 -0.000785121 19 8 0.000166924 0.000267098 0.000121308 ------------------------------------------------------------------- Cartesian Forces: Max 0.002720393 RMS 0.000847702 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002751445 RMS 0.000442026 Search for a saddle point. Step number 7 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.04868 0.00330 0.00803 0.01048 0.01190 Eigenvalues --- 0.01403 0.01803 0.02036 0.02225 0.02527 Eigenvalues --- 0.02585 0.02796 0.02908 0.03050 0.03676 Eigenvalues --- 0.04357 0.04949 0.05183 0.06370 0.06980 Eigenvalues --- 0.07201 0.09691 0.10114 0.10948 0.10991 Eigenvalues --- 0.11066 0.11166 0.12431 0.13609 0.15086 Eigenvalues --- 0.15493 0.15719 0.16581 0.25337 0.25613 Eigenvalues --- 0.26027 0.26239 0.26538 0.27120 0.27477 Eigenvalues --- 0.28036 0.28167 0.29965 0.38852 0.41204 Eigenvalues --- 0.47196 0.48370 0.51034 0.53260 0.57976 Eigenvalues --- 0.68430 Eigenvectors required to have negative eigenvalues: R15 R18 R19 D16 D13 1 0.71193 0.36100 -0.20010 0.16348 0.15224 D41 D38 D45 D47 D37 1 -0.14746 -0.14492 -0.14302 0.13954 -0.13003 RFO step: Lambda0=4.797189833D-06 Lambda=-1.13326356D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00460208 RMS(Int)= 0.00004265 Iteration 2 RMS(Cart)= 0.00004605 RMS(Int)= 0.00001094 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001094 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76086 -0.00004 0.00000 0.00009 0.00008 2.76095 R2 2.55827 0.00036 0.00000 0.00064 0.00064 2.55891 R3 2.05853 0.00001 0.00000 -0.00002 -0.00002 2.05850 R4 2.75943 0.00003 0.00000 0.00034 0.00034 2.75977 R5 2.59534 -0.00229 0.00000 -0.00556 -0.00556 2.58978 R6 2.75750 -0.00002 0.00000 -0.00006 -0.00006 2.75744 R7 2.58996 -0.00094 0.00000 -0.00225 -0.00225 2.58772 R8 2.55809 0.00033 0.00000 0.00057 0.00057 2.55867 R9 2.06102 0.00001 0.00000 0.00004 0.00004 2.06106 R10 2.73709 -0.00002 0.00000 -0.00018 -0.00018 2.73691 R11 2.05551 0.00000 0.00000 -0.00005 -0.00005 2.05547 R12 2.06010 0.00001 0.00000 0.00006 0.00006 2.06016 R13 2.04869 0.00001 0.00000 -0.00014 -0.00014 2.04854 R14 2.04809 -0.00009 0.00000 0.00024 0.00024 2.04834 R15 3.93863 0.00090 0.00000 0.01346 0.01346 3.95209 R16 2.05162 -0.00008 0.00000 -0.00028 -0.00028 2.05134 R17 2.04454 0.00011 0.00000 0.00059 0.00059 2.04513 R18 4.42504 0.00122 0.00000 -0.00371 -0.00371 4.42134 R19 2.73761 0.00275 0.00000 0.01034 0.01033 2.74794 R20 2.69654 -0.00024 0.00000 -0.00044 -0.00044 2.69610 A1 2.12216 0.00001 0.00000 0.00017 0.00017 2.12233 A2 2.04171 -0.00001 0.00000 0.00003 0.00003 2.04175 A3 2.11915 0.00000 0.00000 -0.00021 -0.00021 2.11895 A4 2.05202 0.00004 0.00000 -0.00046 -0.00046 2.05156 A5 2.10463 -0.00023 0.00000 0.00064 0.00067 2.10529 A6 2.11974 0.00021 0.00000 -0.00019 -0.00021 2.11952 A7 2.06075 0.00001 0.00000 0.00037 0.00037 2.06112 A8 2.11293 0.00013 0.00000 -0.00116 -0.00118 2.11175 A9 2.10229 -0.00012 0.00000 0.00064 0.00066 2.10295 A10 2.12415 0.00004 0.00000 -0.00004 -0.00005 2.12410 A11 2.04162 -0.00001 0.00000 0.00006 0.00006 2.04168 A12 2.11736 -0.00002 0.00000 -0.00001 -0.00001 2.11734 A13 2.09813 -0.00005 0.00000 -0.00022 -0.00022 2.09792 A14 2.12724 0.00003 0.00000 0.00004 0.00004 2.12727 A15 2.05782 0.00002 0.00000 0.00018 0.00018 2.05800 A16 2.10872 -0.00004 0.00000 0.00011 0.00011 2.10883 A17 2.12147 0.00002 0.00000 -0.00016 -0.00016 2.12131 A18 2.05300 0.00002 0.00000 0.00005 0.00005 2.05305 A19 2.16627 -0.00008 0.00000 0.00067 0.00067 2.16693 A20 2.13049 0.00001 0.00000 -0.00019 -0.00019 2.13031 A21 1.68575 0.00023 0.00000 -0.00303 -0.00307 1.68268 A22 1.97729 0.00007 0.00000 0.00009 0.00009 1.97738 A23 1.40621 0.00022 0.00000 0.00338 0.00339 1.40960 A24 1.74009 -0.00048 0.00000 -0.00396 -0.00395 1.73614 A25 2.13856 0.00015 0.00000 0.00372 0.00370 2.14227 A26 2.13387 -0.00027 0.00000 -0.00196 -0.00195 2.13192 A27 1.70993 0.00048 0.00000 0.00491 0.00490 1.71484 A28 1.95172 -0.00001 0.00000 -0.00266 -0.00266 1.94906 A29 1.51208 -0.00006 0.00000 -0.00118 -0.00119 1.51088 A30 1.80416 -0.00005 0.00000 -0.00135 -0.00135 1.80281 A31 2.13990 -0.00079 0.00000 -0.00711 -0.00716 2.13274 A32 1.67930 -0.00032 0.00000 0.00174 0.00170 1.68099 A33 1.73978 0.00029 0.00000 0.00060 0.00060 1.74038 A34 2.26409 0.00015 0.00000 -0.00449 -0.00447 2.25962 D1 0.00682 -0.00006 0.00000 -0.00221 -0.00221 0.00461 D2 3.02512 0.00007 0.00000 -0.00229 -0.00228 3.02284 D3 3.12978 -0.00006 0.00000 -0.00266 -0.00266 3.12712 D4 -0.13510 0.00007 0.00000 -0.00274 -0.00274 -0.13783 D5 -0.01934 0.00004 0.00000 -0.00021 -0.00021 -0.01955 D6 3.12306 0.00002 0.00000 -0.00046 -0.00047 3.12260 D7 -3.14149 0.00003 0.00000 0.00026 0.00026 -3.14123 D8 0.00092 0.00001 0.00000 0.00000 0.00000 0.00092 D9 0.01768 0.00005 0.00000 0.00374 0.00373 0.02141 D10 3.03102 0.00014 0.00000 0.00250 0.00250 3.03352 D11 -2.99950 -0.00005 0.00000 0.00375 0.00374 -2.99576 D12 0.01385 0.00004 0.00000 0.00251 0.00251 0.01636 D13 2.78293 -0.00012 0.00000 -0.00140 -0.00140 2.78152 D14 0.03351 0.00031 0.00000 0.00203 0.00203 0.03554 D15 -1.91043 0.00013 0.00000 0.00090 0.00090 -1.90953 D16 -0.48680 0.00000 0.00000 -0.00149 -0.00150 -0.48829 D17 3.04697 0.00043 0.00000 0.00194 0.00194 3.04891 D18 1.10303 0.00026 0.00000 0.00081 0.00081 1.10384 D19 -0.03125 -0.00001 0.00000 -0.00307 -0.00307 -0.03431 D20 3.12220 0.00001 0.00000 -0.00315 -0.00315 3.11905 D21 -3.04541 -0.00012 0.00000 -0.00170 -0.00169 -3.04710 D22 0.10804 -0.00009 0.00000 -0.00178 -0.00178 0.10626 D23 0.38955 -0.00006 0.00000 -0.00394 -0.00395 0.38561 D24 -2.90672 -0.00004 0.00000 0.00093 0.00093 -2.90578 D25 -1.05995 -0.00047 0.00000 -0.00602 -0.00602 -1.06597 D26 -2.88332 0.00004 0.00000 -0.00523 -0.00524 -2.88856 D27 0.10360 0.00006 0.00000 -0.00036 -0.00036 0.10324 D28 1.95036 -0.00037 0.00000 -0.00731 -0.00731 1.94305 D29 0.01967 -0.00002 0.00000 0.00064 0.00064 0.02032 D30 -3.12295 0.00000 0.00000 0.00019 0.00019 -3.12277 D31 -3.13428 -0.00004 0.00000 0.00073 0.00073 -3.13355 D32 0.00628 -0.00002 0.00000 0.00027 0.00028 0.00655 D33 0.00614 0.00001 0.00000 0.00105 0.00105 0.00719 D34 -3.13624 0.00003 0.00000 0.00130 0.00130 -3.13494 D35 -3.13446 -0.00002 0.00000 0.00149 0.00149 -3.13297 D36 0.00635 0.00000 0.00000 0.00173 0.00174 0.00808 D37 0.88690 0.00011 0.00000 0.01639 0.01637 0.90327 D38 -1.27008 0.00021 0.00000 0.01524 0.01523 -1.25485 D39 3.05443 0.00006 0.00000 0.01432 0.01432 3.06875 D40 -0.95850 0.00027 0.00000 0.00934 0.00936 -0.94914 D41 3.01870 0.00013 0.00000 0.01334 0.01335 3.03205 D42 1.17763 0.00043 0.00000 0.01303 0.01305 1.19068 D43 -1.12835 0.00028 0.00000 0.01703 0.01704 -1.11132 D44 3.12617 0.00040 0.00000 0.00999 0.01000 3.13617 D45 0.82019 0.00026 0.00000 0.01399 0.01399 0.83417 D46 0.04290 -0.00044 0.00000 -0.01545 -0.01541 0.02749 D47 1.92938 -0.00028 0.00000 -0.01479 -0.01479 1.91459 Item Value Threshold Converged? Maximum Force 0.002751 0.000450 NO RMS Force 0.000442 0.000300 NO Maximum Displacement 0.023344 0.001800 NO RMS Displacement 0.004612 0.001200 NO Predicted change in Energy=-5.440493D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.594610 -1.545170 0.126298 2 6 0 0.580795 -0.614282 0.616438 3 6 0 0.879799 0.813002 0.537363 4 6 0 2.153856 1.216744 -0.048264 5 6 0 3.061411 0.306649 -0.474122 6 6 0 2.772879 -1.109448 -0.379130 7 1 0 1.367887 -2.607905 0.202410 8 1 0 2.349141 2.287510 -0.118101 9 1 0 4.019171 0.604053 -0.895251 10 1 0 3.535821 -1.805434 -0.728462 11 6 0 -0.065509 1.750336 0.858221 12 1 0 -0.924160 1.556924 1.491040 13 1 0 0.054477 2.797875 0.606867 14 6 0 -0.656776 -1.065492 0.994555 15 1 0 -1.312212 -0.501263 1.650610 16 1 0 -0.917116 -2.115792 0.976435 17 8 0 -1.448208 1.199969 -0.611137 18 16 0 -1.895620 -0.173482 -0.778477 19 8 0 -3.168840 -0.753016 -0.498173 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461031 0.000000 3 C 2.498180 1.460409 0.000000 4 C 2.823367 2.503799 1.459174 0.000000 5 C 2.437466 2.861973 2.457422 1.353988 0.000000 6 C 1.354116 2.457962 2.849478 2.429780 1.448311 7 H 1.089312 2.182994 3.471747 3.912611 3.438072 8 H 3.913884 3.476636 2.182378 1.090666 2.134922 9 H 3.397237 3.948667 3.457123 2.138265 1.087706 10 H 2.136973 3.458291 3.938651 3.392058 2.179598 11 C 3.761923 2.463247 1.369362 2.456016 3.692830 12 H 4.222524 2.782796 2.171909 3.458231 4.616256 13 H 4.633033 3.452523 2.150746 2.708609 4.051714 14 C 2.460223 1.370454 2.469580 3.767722 4.226665 15 H 3.444254 2.160037 2.787745 4.225086 4.929075 16 H 2.712400 2.151248 3.464033 4.646147 4.878628 17 O 4.163933 2.985850 2.624579 3.645816 4.599288 18 S 3.857700 2.876234 3.226071 4.343293 4.989520 19 O 4.869079 3.914252 4.462759 5.693283 6.319770 6 7 8 9 10 6 C 0.000000 7 H 2.134845 0.000000 8 H 3.433223 5.003067 0.000000 9 H 2.180759 4.307068 2.495394 0.000000 10 H 1.090188 2.492071 4.304990 2.463143 0.000000 11 C 4.214956 4.634541 2.659379 4.590560 5.303833 12 H 4.926984 4.925428 3.719891 5.571254 6.010247 13 H 4.860974 5.577731 2.459986 4.773679 5.923960 14 C 3.694790 2.665669 4.638552 5.312554 4.592839 15 H 4.601924 3.703803 4.930629 6.010555 5.555562 16 H 4.057875 2.462220 5.590663 5.938661 4.778247 17 O 4.817137 4.805429 3.980664 5.507093 5.821233 18 S 4.778116 4.187962 4.950815 5.966820 5.671536 19 O 5.953591 4.951093 6.311685 7.325763 6.790663 11 12 13 14 15 11 C 0.000000 12 H 1.084043 0.000000 13 H 1.083934 1.810926 0.000000 14 C 2.880464 2.682361 3.947377 0.000000 15 H 2.692925 2.100519 3.720423 1.085523 0.000000 16 H 3.960575 3.708600 5.022420 1.082236 1.793688 17 O 2.091357 2.195722 2.508965 2.887373 2.833405 18 S 3.119160 3.014755 3.814580 2.339670 2.519577 19 O 4.211560 3.785681 4.921353 2.938766 2.850915 16 17 18 19 16 H 0.000000 17 O 3.714393 0.000000 18 S 2.794594 1.454148 0.000000 19 O 3.016934 2.605280 1.426716 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.547233 -1.557859 0.154542 2 6 0 0.579709 -0.588214 0.662771 3 6 0 0.894694 0.828598 0.500837 4 6 0 2.136114 1.183179 -0.179118 5 6 0 3.001871 0.239051 -0.617718 6 6 0 2.698488 -1.166067 -0.441060 7 1 0 1.309683 -2.611958 0.292549 8 1 0 2.342797 2.246139 -0.309318 9 1 0 3.936183 0.500354 -1.109536 10 1 0 3.427867 -1.890356 -0.804268 11 6 0 -0.014810 1.795940 0.835805 12 1 0 -0.835586 1.646151 1.527931 13 1 0 0.105177 2.828974 0.530261 14 6 0 -0.638816 -1.000079 1.135750 15 1 0 -1.243960 -0.395679 1.804226 16 1 0 -0.915543 -2.045346 1.181283 17 8 0 -1.493664 1.205525 -0.519989 18 16 0 -1.971152 -0.165823 -0.597154 19 8 0 -3.233221 -0.709575 -0.213700 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9859554 0.6945441 0.5934965 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.2391667991 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\mg5715\Desktop\computational lab\exercise 3\exo_1\TS_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000513 -0.000055 0.000056 Ang= -0.06 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.362334362910E-02 A.U. after 13 cycles NFock= 12 Conv=0.61D-08 -V/T= 0.9999 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 0.000174674 -0.000086519 -0.000042482 2 6 0.000671534 0.000293529 -0.000125979 3 6 -0.000138083 0.000263795 -0.000075509 4 6 0.000120076 -0.000043954 -0.000067085 5 6 -0.000049904 0.000127837 0.000021694 6 6 -0.000070865 -0.000104768 0.000052824 7 1 0.000009300 -0.000002085 -0.000014307 8 1 0.000012280 -0.000004463 0.000008868 9 1 -0.000002780 0.000008047 -0.000001606 10 1 -0.000014846 -0.000003593 -0.000010497 11 6 0.000474918 0.000252354 0.000843348 12 1 0.000036170 -0.000144409 -0.000036782 13 1 -0.000180617 -0.000079919 -0.000037274 14 6 -0.000118916 -0.000515467 0.000884862 15 1 -0.000222696 -0.000151051 0.000112880 16 1 0.000286029 -0.000351260 0.000144814 17 8 -0.000356050 -0.001654143 -0.001233105 18 16 -0.000399722 0.002033934 -0.000672024 19 8 -0.000230502 0.000162137 0.000247361 ------------------------------------------------------------------- Cartesian Forces: Max 0.002033934 RMS 0.000467505 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001463953 RMS 0.000250319 Search for a saddle point. Step number 8 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03909 -0.00219 0.00654 0.01047 0.01186 Eigenvalues --- 0.01375 0.01450 0.02005 0.02123 0.02349 Eigenvalues --- 0.02528 0.02611 0.02845 0.03036 0.03675 Eigenvalues --- 0.04291 0.04954 0.05026 0.06372 0.06986 Eigenvalues --- 0.07230 0.09667 0.10101 0.10570 0.10951 Eigenvalues --- 0.11066 0.11152 0.12466 0.13591 0.15085 Eigenvalues --- 0.15485 0.15635 0.16587 0.25337 0.25615 Eigenvalues --- 0.26069 0.26239 0.26525 0.27114 0.27547 Eigenvalues --- 0.28036 0.28409 0.30853 0.39631 0.41318 Eigenvalues --- 0.47195 0.48373 0.51279 0.53381 0.57976 Eigenvalues --- 0.68433 Eigenvectors required to have negative eigenvalues: R15 R18 R19 D26 D23 1 -0.78649 -0.31720 0.18331 0.14062 0.13230 D16 R7 D13 A29 R5 1 -0.12903 0.12296 -0.12114 0.10342 0.08541 RFO step: Lambda0=3.094484447D-05 Lambda=-2.43862109D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06703678 RMS(Int)= 0.01084777 Iteration 2 RMS(Cart)= 0.01312372 RMS(Int)= 0.00183191 Iteration 3 RMS(Cart)= 0.00016929 RMS(Int)= 0.00182608 Iteration 4 RMS(Cart)= 0.00000033 RMS(Int)= 0.00182608 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76095 0.00014 0.00000 -0.00052 -0.00073 2.76021 R2 2.55891 -0.00009 0.00000 0.00040 0.00064 2.55954 R3 2.05850 0.00000 0.00000 -0.00019 -0.00019 2.05831 R4 2.75977 0.00009 0.00000 0.00510 0.00539 2.76517 R5 2.58978 0.00078 0.00000 0.02367 0.02436 2.61414 R6 2.75744 0.00007 0.00000 -0.00067 -0.00089 2.75655 R7 2.58772 -0.00008 0.00000 0.00521 0.00532 2.59304 R8 2.55867 -0.00007 0.00000 0.00034 0.00057 2.55924 R9 2.06106 0.00000 0.00000 -0.00008 -0.00008 2.06098 R10 2.73691 0.00010 0.00000 -0.00011 0.00036 2.73727 R11 2.05547 0.00000 0.00000 0.00012 0.00012 2.05558 R12 2.06016 0.00000 0.00000 -0.00014 -0.00014 2.06001 R13 2.04854 -0.00002 0.00000 -0.00114 -0.00114 2.04741 R14 2.04834 -0.00009 0.00000 -0.00229 -0.00229 2.04605 R15 3.95209 0.00077 0.00000 0.02933 0.02829 3.98038 R16 2.05134 0.00012 0.00000 -0.00476 -0.00476 2.04658 R17 2.04513 0.00027 0.00000 -0.00192 -0.00192 2.04322 R18 4.42134 0.00133 0.00000 -0.02397 -0.02343 4.39791 R19 2.74794 -0.00146 0.00000 -0.03238 -0.03327 2.71467 R20 2.69610 0.00019 0.00000 0.00942 0.00942 2.70553 A1 2.12233 -0.00003 0.00000 -0.00017 -0.00073 2.12160 A2 2.04175 0.00003 0.00000 0.00090 0.00117 2.04291 A3 2.11895 0.00000 0.00000 -0.00079 -0.00051 2.11844 A4 2.05156 0.00003 0.00000 -0.00108 -0.00101 2.05056 A5 2.10529 0.00010 0.00000 -0.00343 -0.00143 2.10386 A6 2.11952 -0.00012 0.00000 0.00301 0.00076 2.12028 A7 2.06112 -0.00005 0.00000 0.00011 0.00011 2.06123 A8 2.11175 0.00001 0.00000 -0.00849 -0.01130 2.10045 A9 2.10295 0.00004 0.00000 0.00499 0.00730 2.11025 A10 2.12410 0.00001 0.00000 -0.00097 -0.00153 2.12256 A11 2.04168 0.00000 0.00000 0.00029 0.00056 2.04224 A12 2.11734 -0.00001 0.00000 0.00075 0.00102 2.11837 A13 2.09792 0.00004 0.00000 0.00064 0.00076 2.09868 A14 2.12727 -0.00003 0.00000 -0.00103 -0.00109 2.12618 A15 2.05800 -0.00001 0.00000 0.00039 0.00032 2.05831 A16 2.10883 0.00001 0.00000 0.00064 0.00075 2.10958 A17 2.12131 -0.00001 0.00000 -0.00103 -0.00108 2.12023 A18 2.05305 0.00000 0.00000 0.00039 0.00033 2.05338 A19 2.16693 0.00001 0.00000 -0.00934 -0.01052 2.15642 A20 2.13031 -0.00001 0.00000 0.01279 0.01411 2.14442 A21 1.68268 0.00003 0.00000 -0.06199 -0.06629 1.61639 A22 1.97738 0.00001 0.00000 -0.00050 -0.00078 1.97660 A23 1.40960 0.00002 0.00000 0.03796 0.03799 1.44759 A24 1.73614 -0.00015 0.00000 0.00727 0.01066 1.74680 A25 2.14227 0.00005 0.00000 0.01127 0.01065 2.15291 A26 2.13192 -0.00008 0.00000 -0.01664 -0.01563 2.11629 A27 1.71484 -0.00021 0.00000 0.01564 0.01232 1.72716 A28 1.94906 -0.00002 0.00000 0.00433 0.00430 1.95336 A29 1.51088 -0.00002 0.00000 -0.02985 -0.02914 1.48174 A30 1.80281 0.00041 0.00000 0.01731 0.01940 1.82221 A31 2.13274 0.00012 0.00000 -0.02655 -0.03803 2.09471 A32 1.68099 0.00013 0.00000 0.03594 0.02744 1.70844 A33 1.74038 -0.00002 0.00000 -0.01548 -0.01265 1.72774 A34 2.25962 -0.00010 0.00000 -0.04286 -0.04072 2.21889 D1 0.00461 0.00001 0.00000 -0.02735 -0.02722 -0.02262 D2 3.02284 0.00001 0.00000 -0.04062 -0.04141 2.98143 D3 3.12712 0.00001 0.00000 -0.03116 -0.03094 3.09618 D4 -0.13783 0.00001 0.00000 -0.04442 -0.04513 -0.18296 D5 -0.01955 0.00000 0.00000 -0.00290 -0.00317 -0.02273 D6 3.12260 0.00001 0.00000 -0.00495 -0.00497 3.11762 D7 -3.14123 0.00000 0.00000 0.00105 0.00069 -3.14054 D8 0.00092 0.00001 0.00000 -0.00100 -0.00111 -0.00019 D9 0.02141 -0.00002 0.00000 0.04339 0.04367 0.06508 D10 3.03352 -0.00003 0.00000 0.01407 0.01400 3.04752 D11 -2.99576 -0.00003 0.00000 0.05725 0.05816 -2.93760 D12 0.01636 -0.00004 0.00000 0.02794 0.02849 0.04484 D13 2.78152 -0.00004 0.00000 -0.00012 0.00061 2.78213 D14 0.03554 0.00012 0.00000 0.00231 0.00191 0.03745 D15 -1.90953 -0.00020 0.00000 -0.02403 -0.02476 -1.93429 D16 -0.48829 -0.00004 0.00000 -0.01423 -0.01429 -0.50258 D17 3.04891 0.00012 0.00000 -0.01179 -0.01298 3.03593 D18 1.10384 -0.00020 0.00000 -0.03814 -0.03965 1.06419 D19 -0.03431 0.00002 0.00000 -0.03154 -0.03201 -0.06632 D20 3.11905 0.00001 0.00000 -0.03782 -0.03820 3.08085 D21 -3.04710 0.00002 0.00000 -0.00134 -0.00072 -3.04783 D22 0.10626 0.00002 0.00000 -0.00762 -0.00691 0.09934 D23 0.38561 -0.00004 0.00000 -0.06769 -0.06736 0.31824 D24 -2.90578 0.00008 0.00000 -0.04210 -0.04041 -2.94619 D25 -1.06597 -0.00008 0.00000 -0.07176 -0.06896 -1.13493 D26 -2.88856 -0.00005 0.00000 -0.09810 -0.09846 -2.98702 D27 0.10324 0.00007 0.00000 -0.07251 -0.07151 0.03173 D28 1.94305 -0.00010 0.00000 -0.10217 -0.10006 1.84299 D29 0.02032 0.00000 0.00000 0.00125 0.00157 0.02189 D30 -3.12277 -0.00001 0.00000 -0.00345 -0.00329 -3.12606 D31 -3.13355 0.00001 0.00000 0.00780 0.00802 -3.12553 D32 0.00655 0.00000 0.00000 0.00309 0.00316 0.00972 D33 0.00719 -0.00001 0.00000 0.01673 0.01682 0.02401 D34 -3.13494 -0.00001 0.00000 0.01870 0.01856 -3.11639 D35 -3.13297 0.00000 0.00000 0.02126 0.02150 -3.11147 D36 0.00808 -0.00001 0.00000 0.02323 0.02323 0.03132 D37 0.90327 0.00030 0.00000 0.24517 0.24254 1.14581 D38 -1.25485 0.00029 0.00000 0.24615 0.24526 -1.00959 D39 3.06875 0.00026 0.00000 0.24313 0.24210 -2.97234 D40 -0.94914 0.00015 0.00000 0.16167 0.16279 -0.78635 D41 3.03205 0.00022 0.00000 0.19989 0.20087 -3.05027 D42 1.19068 0.00019 0.00000 0.16941 0.16982 1.36050 D43 -1.11132 0.00026 0.00000 0.20763 0.20790 -0.90341 D44 3.13617 0.00018 0.00000 0.16747 0.16771 -2.97931 D45 0.83417 0.00025 0.00000 0.20569 0.20579 1.03996 D46 0.02749 -0.00015 0.00000 -0.22814 -0.22634 -0.19885 D47 1.91459 -0.00009 0.00000 -0.23317 -0.23501 1.67958 Item Value Threshold Converged? Maximum Force 0.001464 0.000450 NO RMS Force 0.000250 0.000300 YES Maximum Displacement 0.420162 0.001800 NO RMS Displacement 0.073393 0.001200 NO Predicted change in Energy=-1.214780D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.618247 -1.550029 0.153651 2 6 0 0.589272 -0.627457 0.626459 3 6 0 0.879719 0.804681 0.550569 4 6 0 2.135413 1.219386 -0.065117 5 6 0 3.051034 0.315708 -0.488328 6 6 0 2.788448 -1.103142 -0.361579 7 1 0 1.412529 -2.614952 0.253628 8 1 0 2.307624 2.291670 -0.165199 9 1 0 3.994628 0.621379 -0.934907 10 1 0 3.564521 -1.792895 -0.693689 11 6 0 -0.084469 1.725729 0.874431 12 1 0 -0.968270 1.488691 1.454564 13 1 0 0.020472 2.783446 0.668248 14 6 0 -0.666964 -1.092540 0.971723 15 1 0 -1.348133 -0.547356 1.613344 16 1 0 -0.905105 -2.146507 0.933175 17 8 0 -1.309229 1.154757 -0.741296 18 16 0 -1.891482 -0.158117 -0.772873 19 8 0 -3.206849 -0.530675 -0.347685 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.460642 0.000000 3 C 2.499525 1.463262 0.000000 4 C 2.825771 2.505925 1.458703 0.000000 5 C 2.438441 2.862269 2.456219 1.354291 0.000000 6 C 1.354453 2.457411 2.848692 2.430736 1.448500 7 H 1.089209 2.183322 3.473608 3.914883 3.438600 8 H 3.916064 3.478614 2.182286 1.090626 2.135766 9 H 3.398111 3.948912 3.455849 2.137949 1.087767 10 H 2.136575 3.457332 3.937478 3.392829 2.179919 11 C 3.761563 2.460264 1.372179 2.463130 3.698195 12 H 4.197173 2.754954 2.167981 3.466238 4.615791 13 H 4.647225 3.458257 2.160479 2.730766 4.075747 14 C 2.469965 1.383344 2.483757 3.778010 4.235378 15 H 3.454774 2.175751 2.814395 4.251317 4.951219 16 H 2.707535 2.152847 3.470085 4.644413 4.871777 17 O 4.084962 2.941318 2.565729 3.510976 4.447459 18 S 3.887681 2.886616 3.218390 4.314431 4.973323 19 O 4.957012 3.920314 4.392047 5.628705 6.316427 6 7 8 9 10 6 C 0.000000 7 H 2.134761 0.000000 8 H 3.434312 5.005153 0.000000 9 H 2.181180 4.307400 2.495657 0.000000 10 H 1.090112 2.490835 4.306130 2.464122 0.000000 11 C 4.217094 4.633348 2.668937 4.596990 5.306113 12 H 4.912118 4.893908 3.741643 5.576034 5.994163 13 H 4.881373 5.590388 2.483454 4.799849 5.946264 14 C 3.703739 2.675386 4.646896 5.320075 4.601039 15 H 4.617415 3.707429 4.958612 6.033624 5.568477 16 H 4.050596 2.460213 5.587975 5.929444 4.769621 17 O 4.693959 4.754845 3.834852 5.334124 5.695995 18 S 4.792075 4.243375 4.899308 5.939710 5.696204 19 O 6.022583 5.103376 6.197447 7.316647 6.896693 11 12 13 14 15 11 C 0.000000 12 H 1.083442 0.000000 13 H 1.082723 1.808949 0.000000 14 C 2.879480 2.643231 3.948156 0.000000 15 H 2.703656 2.077256 3.722973 1.083002 0.000000 16 H 3.958674 3.672941 5.023078 1.081223 1.793373 17 O 2.106329 2.247124 2.531314 2.897807 2.905690 18 S 3.086711 2.919893 3.792782 2.327274 2.478057 19 O 4.041558 3.512432 4.736151 2.916770 2.701988 16 17 18 19 16 H 0.000000 17 O 3.723643 0.000000 18 S 2.799506 1.436543 0.000000 19 O 3.090234 2.568380 1.431704 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.594799 -1.549324 0.121192 2 6 0 0.586699 -0.632285 0.646786 3 6 0 0.865007 0.801400 0.556077 4 6 0 2.084820 1.222828 -0.123829 5 6 0 2.982189 0.324075 -0.594015 6 6 0 2.734267 -1.096161 -0.453959 7 1 0 1.400351 -2.615334 0.231597 8 1 0 2.245762 2.296016 -0.232601 9 1 0 3.899685 0.634801 -1.088875 10 1 0 3.495833 -1.781736 -0.825914 11 6 0 -0.086107 1.717240 0.929567 12 1 0 -0.937344 1.475497 1.554708 13 1 0 0.002236 2.775475 0.718321 14 6 0 -0.647398 -1.104144 1.056656 15 1 0 -1.297357 -0.562560 1.732773 16 1 0 -0.881465 -2.159401 1.030405 17 8 0 -1.389837 1.139295 -0.620559 18 16 0 -1.965775 -0.176740 -0.622036 19 8 0 -3.255284 -0.556382 -0.129276 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0250302 0.6957914 0.6004461 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.9776809974 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\mg5715\Desktop\computational lab\exercise 3\exo_1\TS_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999819 -0.018253 0.003046 -0.004343 Ang= -2.18 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.256610635063E-02 A.U. after 17 cycles NFock= 16 Conv=0.66D-08 -V/T= 0.9999 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 -0.000565395 0.000507338 0.000988551 2 6 -0.009634545 -0.001893421 0.001410761 3 6 -0.004522203 0.000010412 0.000687468 4 6 0.000725198 -0.000148279 0.001805805 5 6 -0.000383778 0.000043473 -0.000140427 6 6 0.000074719 0.000207102 0.000395231 7 1 -0.000169037 0.000015003 -0.000215434 8 1 0.000069293 0.000015514 0.000300030 9 1 0.000002079 -0.000054876 -0.000031038 10 1 -0.000022906 0.000023885 -0.000242346 11 6 0.003509489 -0.002613812 -0.002428773 12 1 0.000462944 0.000848672 0.001237852 13 1 0.000569639 -0.000364864 -0.000713477 14 6 0.012341299 0.003563939 -0.003044918 15 1 0.000566400 0.000158392 0.001949675 16 1 -0.000131459 -0.000449642 0.000343296 17 8 0.005226877 0.014210511 0.001096031 18 16 -0.008674181 -0.013110636 -0.002667965 19 8 0.000555568 -0.000968709 -0.000730324 ------------------------------------------------------------------- Cartesian Forces: Max 0.014210511 RMS 0.003790636 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014738029 RMS 0.002073848 Search for a saddle point. Step number 9 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03916 0.00307 0.00708 0.01037 0.01186 Eigenvalues --- 0.01214 0.01461 0.02003 0.02049 0.02205 Eigenvalues --- 0.02526 0.02547 0.02840 0.03033 0.03670 Eigenvalues --- 0.04274 0.04866 0.05037 0.06365 0.06976 Eigenvalues --- 0.07271 0.09676 0.10176 0.10534 0.10951 Eigenvalues --- 0.11066 0.11154 0.12546 0.13564 0.15082 Eigenvalues --- 0.15489 0.15640 0.16564 0.25339 0.25615 Eigenvalues --- 0.26094 0.26238 0.26531 0.27113 0.27567 Eigenvalues --- 0.28036 0.28464 0.31210 0.39961 0.41405 Eigenvalues --- 0.47198 0.48395 0.51371 0.53514 0.57972 Eigenvalues --- 0.68453 Eigenvectors required to have negative eigenvalues: R15 R18 R19 D26 D23 1 -0.78546 -0.30654 0.18770 0.13852 0.13164 D16 D13 R7 A29 R5 1 -0.13057 -0.12401 0.11692 0.09545 0.08611 RFO step: Lambda0=1.073515131D-05 Lambda=-2.08022410D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03373681 RMS(Int)= 0.00138630 Iteration 2 RMS(Cart)= 0.00173978 RMS(Int)= 0.00037660 Iteration 3 RMS(Cart)= 0.00000241 RMS(Int)= 0.00037660 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00037660 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76021 -0.00097 0.00000 0.00426 0.00421 2.76442 R2 2.55954 -0.00015 0.00000 -0.00279 -0.00274 2.55681 R3 2.05831 0.00000 0.00000 0.00013 0.00013 2.05844 R4 2.76517 -0.00111 0.00000 -0.00563 -0.00559 2.75957 R5 2.61414 -0.01105 0.00000 -0.03036 -0.03026 2.58388 R6 2.75655 -0.00031 0.00000 0.00275 0.00270 2.75925 R7 2.59304 -0.00435 0.00000 -0.00819 -0.00815 2.58489 R8 2.55924 -0.00051 0.00000 -0.00261 -0.00256 2.55668 R9 2.06098 0.00000 0.00000 0.00012 0.00012 2.06110 R10 2.73727 -0.00052 0.00000 0.00126 0.00136 2.73863 R11 2.05558 0.00000 0.00000 -0.00024 -0.00024 2.05535 R12 2.06001 0.00004 0.00000 0.00012 0.00012 2.06013 R13 2.04741 0.00010 0.00000 0.00076 0.00076 2.04817 R14 2.04605 -0.00017 0.00000 0.00160 0.00160 2.04765 R15 3.98038 0.00024 0.00000 -0.03278 -0.03309 3.94729 R16 2.04658 0.00088 0.00000 0.00323 0.00323 2.04981 R17 2.04322 0.00046 0.00000 0.00209 0.00209 2.04530 R18 4.39791 0.00266 0.00000 0.06374 0.06397 4.46188 R19 2.71467 0.01474 0.00000 0.03566 0.03548 2.75015 R20 2.70553 -0.00048 0.00000 -0.00785 -0.00785 2.69767 A1 2.12160 0.00027 0.00000 0.00211 0.00199 2.12359 A2 2.04291 -0.00020 0.00000 -0.00275 -0.00270 2.04022 A3 2.11844 -0.00007 0.00000 0.00067 0.00073 2.11917 A4 2.05056 -0.00008 0.00000 -0.00160 -0.00153 2.04903 A5 2.10386 -0.00167 0.00000 -0.00371 -0.00328 2.10059 A6 2.12028 0.00184 0.00000 0.00759 0.00692 2.12720 A7 2.06123 0.00009 0.00000 0.00024 0.00029 2.06152 A8 2.10045 0.00135 0.00000 0.01035 0.00963 2.11008 A9 2.11025 -0.00134 0.00000 -0.00874 -0.00816 2.10209 A10 2.12256 0.00015 0.00000 0.00199 0.00187 2.12443 A11 2.04224 -0.00015 0.00000 -0.00194 -0.00188 2.04036 A12 2.11837 0.00000 0.00000 -0.00006 -0.00001 2.11836 A13 2.09868 -0.00025 0.00000 -0.00130 -0.00126 2.09742 A14 2.12618 0.00018 0.00000 0.00211 0.00209 2.12826 A15 2.05831 0.00007 0.00000 -0.00080 -0.00082 2.05750 A16 2.10958 -0.00014 0.00000 -0.00084 -0.00081 2.10877 A17 2.12023 0.00014 0.00000 0.00197 0.00195 2.12218 A18 2.05338 0.00000 0.00000 -0.00113 -0.00114 2.05223 A19 2.15642 -0.00045 0.00000 0.00603 0.00541 2.16183 A20 2.14442 0.00023 0.00000 -0.00972 -0.00924 2.13518 A21 1.61639 0.00057 0.00000 0.04396 0.04315 1.65955 A22 1.97660 0.00012 0.00000 0.00139 0.00133 1.97793 A23 1.44759 0.00061 0.00000 0.00730 0.00713 1.45472 A24 1.74680 -0.00048 0.00000 -0.03404 -0.03327 1.71353 A25 2.15291 -0.00068 0.00000 0.00003 -0.00020 2.15271 A26 2.11629 -0.00009 0.00000 0.00879 0.00907 2.12537 A27 1.72716 0.00230 0.00000 -0.00010 -0.00079 1.72637 A28 1.95336 0.00010 0.00000 -0.00427 -0.00436 1.94901 A29 1.48174 0.00074 0.00000 -0.00283 -0.00256 1.47918 A30 1.82221 -0.00146 0.00000 -0.01094 -0.01066 1.81156 A31 2.09471 -0.00133 0.00000 0.02203 0.01969 2.11441 A32 1.70844 -0.00302 0.00000 -0.01451 -0.01587 1.69257 A33 1.72774 0.00110 0.00000 0.00071 0.00129 1.72903 A34 2.21889 0.00182 0.00000 0.02480 0.02522 2.24411 D1 -0.02262 -0.00007 0.00000 0.00106 0.00106 -0.02156 D2 2.98143 0.00084 0.00000 0.02009 0.01983 3.00126 D3 3.09618 -0.00001 0.00000 0.00225 0.00230 3.09847 D4 -0.18296 0.00090 0.00000 0.02129 0.02107 -0.16189 D5 -0.02273 0.00030 0.00000 0.00460 0.00453 -0.01820 D6 3.11762 0.00019 0.00000 0.00412 0.00412 3.12175 D7 -3.14054 0.00025 0.00000 0.00340 0.00328 -3.13726 D8 -0.00019 0.00013 0.00000 0.00292 0.00287 0.00269 D9 0.06508 -0.00037 0.00000 -0.00818 -0.00806 0.05702 D10 3.04752 0.00013 0.00000 0.00394 0.00411 3.05162 D11 -2.93760 -0.00099 0.00000 -0.02645 -0.02627 -2.96387 D12 0.04484 -0.00049 0.00000 -0.01433 -0.01410 0.03074 D13 2.78213 -0.00159 0.00000 -0.01228 -0.01209 2.77004 D14 0.03745 0.00051 0.00000 -0.02571 -0.02574 0.01171 D15 -1.93429 0.00071 0.00000 -0.01577 -0.01573 -1.95002 D16 -0.50258 -0.00081 0.00000 0.00674 0.00682 -0.49576 D17 3.03593 0.00128 0.00000 -0.00668 -0.00683 3.02910 D18 1.06419 0.00148 0.00000 0.00326 0.00318 1.06737 D19 -0.06632 0.00059 0.00000 0.01000 0.00987 -0.05646 D20 3.08085 0.00047 0.00000 0.01277 0.01268 3.09353 D21 -3.04783 -0.00016 0.00000 -0.00401 -0.00393 -3.05176 D22 0.09934 -0.00029 0.00000 -0.00124 -0.00112 0.09823 D23 0.31824 0.00069 0.00000 0.06330 0.06340 0.38164 D24 -2.94619 -0.00029 0.00000 0.03900 0.03933 -2.90686 D25 -1.13493 -0.00044 0.00000 0.02561 0.02617 -1.10875 D26 -2.98702 0.00134 0.00000 0.07666 0.07668 -2.91035 D27 0.03173 0.00036 0.00000 0.05235 0.05261 0.08433 D28 1.84299 0.00021 0.00000 0.03896 0.03945 1.88244 D29 0.02189 -0.00038 0.00000 -0.00462 -0.00454 0.01735 D30 -3.12606 -0.00025 0.00000 -0.00203 -0.00198 -3.12804 D31 -3.12553 -0.00025 0.00000 -0.00752 -0.00749 -3.13301 D32 0.00972 -0.00011 0.00000 -0.00493 -0.00493 0.00479 D33 0.02401 -0.00009 0.00000 -0.00295 -0.00291 0.02110 D34 -3.11639 0.00002 0.00000 -0.00249 -0.00252 -3.11891 D35 -3.11147 -0.00022 0.00000 -0.00545 -0.00538 -3.11685 D36 0.03132 -0.00011 0.00000 -0.00498 -0.00499 0.02632 D37 1.14581 -0.00225 0.00000 -0.10837 -0.10844 1.03736 D38 -1.00959 -0.00172 0.00000 -0.10905 -0.10961 -1.11919 D39 -2.97234 -0.00196 0.00000 -0.11356 -0.11395 -3.08629 D40 -0.78635 0.00100 0.00000 -0.05755 -0.05717 -0.84353 D41 -3.05027 -0.00030 0.00000 -0.07938 -0.07918 -3.12944 D42 1.36050 0.00039 0.00000 -0.05788 -0.05770 1.30280 D43 -0.90341 -0.00091 0.00000 -0.07971 -0.07971 -0.98312 D44 -2.97931 0.00067 0.00000 -0.06302 -0.06280 -3.04211 D45 1.03996 -0.00063 0.00000 -0.08486 -0.08480 0.95516 D46 -0.19885 -0.00022 0.00000 0.09129 0.09148 -0.10738 D47 1.67958 -0.00061 0.00000 0.08962 0.08925 1.76883 Item Value Threshold Converged? Maximum Force 0.014738 0.000450 NO RMS Force 0.002074 0.000300 NO Maximum Displacement 0.160586 0.001800 NO RMS Displacement 0.033243 0.001200 NO Predicted change in Energy=-1.154434D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.614821 -1.549991 0.148691 2 6 0 0.582838 -0.625308 0.617690 3 6 0 0.875837 0.803292 0.541962 4 6 0 2.140629 1.215353 -0.060119 5 6 0 3.055847 0.312118 -0.480813 6 6 0 2.787454 -1.106938 -0.360479 7 1 0 1.404524 -2.614225 0.247230 8 1 0 2.318897 2.287729 -0.148597 9 1 0 4.004345 0.615134 -0.918417 10 1 0 3.562987 -1.797333 -0.692722 11 6 0 -0.074826 1.733258 0.862056 12 1 0 -0.934063 1.527177 1.489719 13 1 0 0.035360 2.782891 0.616601 14 6 0 -0.652369 -1.091265 0.973704 15 1 0 -1.330117 -0.547817 1.623260 16 1 0 -0.898391 -2.144382 0.930692 17 8 0 -1.379548 1.202754 -0.680482 18 16 0 -1.919603 -0.145016 -0.779472 19 8 0 -3.213219 -0.615654 -0.401386 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.462870 0.000000 3 C 2.497740 1.460303 0.000000 4 C 2.822623 2.504829 1.460134 0.000000 5 C 2.437269 2.863782 2.457593 1.352938 0.000000 6 C 1.353003 2.459494 2.849150 2.429328 1.449219 7 H 1.089279 2.183620 3.470706 3.911775 3.438081 8 H 3.913080 3.476619 2.182394 1.090687 2.134596 9 H 3.396515 3.950321 3.457697 2.137844 1.087642 10 H 2.136471 3.460074 3.938080 3.391101 2.179881 11 C 3.760788 2.460706 1.367866 2.454969 3.691077 12 H 4.214751 2.773917 2.167485 3.457305 4.612889 13 H 4.635462 3.451892 2.151926 2.710588 4.053687 14 C 2.455856 1.367332 2.472077 3.766976 4.223265 15 H 3.442582 2.162539 2.803736 4.241298 4.939969 16 H 2.698344 2.144666 3.462338 4.637366 4.864436 17 O 4.151070 2.979602 2.596286 3.574445 4.528336 18 S 3.915048 2.906021 3.234187 4.342068 5.005325 19 O 4.948287 3.930479 4.429864 5.668575 6.337844 6 7 8 9 10 6 C 0.000000 7 H 2.133945 0.000000 8 H 3.433395 5.002190 0.000000 9 H 2.181204 4.306572 2.496183 0.000000 10 H 1.090176 2.491945 4.304830 2.462870 0.000000 11 C 4.213544 4.633260 2.656834 4.589109 5.302461 12 H 4.920516 4.915687 3.720789 5.569454 6.003239 13 H 4.864101 5.580315 2.458711 4.775804 5.927642 14 C 3.689535 2.660447 4.637411 5.308192 4.587454 15 H 4.604587 3.693476 4.949253 6.022380 5.555856 16 H 4.040899 2.447711 5.582062 5.922073 4.760232 17 O 4.775038 4.814670 3.890831 5.421090 5.781811 18 S 4.822576 4.266256 4.927589 5.974136 5.726821 19 O 6.020890 5.073317 6.252827 7.339986 6.884637 11 12 13 14 15 11 C 0.000000 12 H 1.083844 0.000000 13 H 1.083568 1.810783 0.000000 14 C 2.885126 2.683628 3.950896 0.000000 15 H 2.712654 2.116670 3.737848 1.084713 0.000000 16 H 3.964727 3.714045 5.024795 1.082327 1.793058 17 O 2.088817 2.239080 2.486206 2.920214 2.893817 18 S 3.102536 2.986092 3.787287 2.361123 2.506565 19 O 4.118639 3.655483 4.810371 2.945342 2.765840 16 17 18 19 16 H 0.000000 17 O 3.745760 0.000000 18 S 2.822234 1.455315 0.000000 19 O 3.077316 2.597470 1.427547 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.597129 -1.551947 0.123439 2 6 0 0.591379 -0.624936 0.642192 3 6 0 0.875878 0.803470 0.536367 4 6 0 2.102982 1.212345 -0.141150 5 6 0 2.994877 0.307005 -0.605179 6 6 0 2.737478 -1.111383 -0.456325 7 1 0 1.395568 -2.615619 0.243870 8 1 0 2.273124 2.284189 -0.249775 9 1 0 3.915926 0.607764 -1.099321 10 1 0 3.494446 -1.803336 -0.826035 11 6 0 -0.057244 1.734511 0.901750 12 1 0 -0.878525 1.532672 1.579597 13 1 0 0.035980 2.781982 0.640534 14 6 0 -0.620168 -1.089987 1.072866 15 1 0 -1.260930 -0.541756 1.755118 16 1 0 -0.865545 -2.143962 1.053931 17 8 0 -1.446943 1.186705 -0.558320 18 16 0 -1.988321 -0.163039 -0.613498 19 8 0 -3.256903 -0.632678 -0.157393 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0089605 0.6900659 0.5926627 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.3035989150 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\mg5715\Desktop\computational lab\exercise 3\exo_1\TS_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 0.001758 -0.002535 0.000047 Ang= 0.35 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.358749893218E-02 A.U. after 17 cycles NFock= 16 Conv=0.31D-08 -V/T= 0.9999 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 -0.000682999 -0.000116059 0.000077714 2 6 0.003471870 0.000183917 -0.000845124 3 6 0.000570459 -0.000134878 -0.001054507 4 6 -0.000409173 0.000427442 0.000784665 5 6 0.000323939 -0.000725611 -0.000366930 6 6 0.000758182 0.000427128 -0.000116174 7 1 -0.000057363 -0.000020659 -0.000203647 8 1 0.000087375 0.000007064 0.000132730 9 1 0.000057559 0.000017291 0.000093440 10 1 -0.000055320 -0.000003350 -0.000071448 11 6 -0.000360562 0.000977827 0.000284184 12 1 -0.000156952 0.000131902 -0.000310939 13 1 0.000210593 0.000086613 0.000154857 14 6 -0.002818030 -0.000733793 0.001195324 15 1 0.000077267 0.000059225 0.000454442 16 1 -0.000136896 -0.000302135 0.000419546 17 8 -0.001879374 -0.002698538 0.000467524 18 16 0.001232495 0.002455957 -0.001018343 19 8 -0.000233068 -0.000039344 -0.000077313 ------------------------------------------------------------------- Cartesian Forces: Max 0.003471870 RMS 0.000925389 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003358585 RMS 0.000493696 Search for a saddle point. Step number 10 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03879 0.00268 0.00979 0.01078 0.01188 Eigenvalues --- 0.01237 0.01488 0.01993 0.02034 0.02191 Eigenvalues --- 0.02523 0.02539 0.02839 0.03034 0.03670 Eigenvalues --- 0.04270 0.04859 0.05031 0.06373 0.06992 Eigenvalues --- 0.07255 0.09685 0.10149 0.10471 0.10951 Eigenvalues --- 0.11066 0.11154 0.12477 0.13562 0.15083 Eigenvalues --- 0.15489 0.15622 0.16582 0.25338 0.25618 Eigenvalues --- 0.26111 0.26239 0.26549 0.27115 0.27579 Eigenvalues --- 0.28035 0.28518 0.31308 0.40228 0.41498 Eigenvalues --- 0.47201 0.48386 0.51489 0.53579 0.57974 Eigenvalues --- 0.68489 Eigenvectors required to have negative eigenvalues: R15 R18 R19 D26 D16 1 -0.77311 -0.32684 0.18296 0.13550 -0.13398 D13 D23 R7 A29 R5 1 -0.12560 0.12552 0.11986 0.10501 0.08957 RFO step: Lambda0=1.218458976D-06 Lambda=-3.53491906D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02944713 RMS(Int)= 0.00081331 Iteration 2 RMS(Cart)= 0.00097231 RMS(Int)= 0.00026212 Iteration 3 RMS(Cart)= 0.00000045 RMS(Int)= 0.00026212 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76442 -0.00004 0.00000 -0.00469 -0.00474 2.75968 R2 2.55681 0.00068 0.00000 0.00428 0.00432 2.56113 R3 2.05844 0.00001 0.00000 -0.00015 -0.00015 2.05829 R4 2.75957 0.00033 0.00000 0.00091 0.00096 2.76053 R5 2.58388 0.00336 0.00000 0.01171 0.01174 2.59563 R6 2.75925 -0.00016 0.00000 -0.00431 -0.00435 2.75490 R7 2.58489 0.00113 0.00000 0.00650 0.00661 2.59150 R8 2.55668 0.00074 0.00000 0.00439 0.00445 2.56113 R9 2.06110 0.00001 0.00000 -0.00015 -0.00015 2.06095 R10 2.73863 -0.00022 0.00000 -0.00364 -0.00354 2.73509 R11 2.05535 0.00002 0.00000 0.00003 0.00003 2.05538 R12 2.06013 -0.00002 0.00000 -0.00021 -0.00021 2.05993 R13 2.04817 -0.00008 0.00000 -0.00018 -0.00018 2.04799 R14 2.04765 0.00007 0.00000 0.00054 0.00054 2.04819 R15 3.94729 0.00052 0.00000 -0.02364 -0.02369 3.92361 R16 2.04981 0.00025 0.00000 -0.00060 -0.00060 2.04921 R17 2.04530 0.00031 0.00000 -0.00062 -0.00062 2.04469 R18 4.46188 0.00076 0.00000 0.00526 0.00521 4.46709 R19 2.75015 -0.00235 0.00000 -0.00881 -0.00895 2.74120 R20 2.69767 0.00020 0.00000 -0.00142 -0.00142 2.69625 A1 2.12359 -0.00006 0.00000 -0.00151 -0.00167 2.12192 A2 2.04022 0.00006 0.00000 0.00244 0.00252 2.04274 A3 2.11917 -0.00001 0.00000 -0.00091 -0.00083 2.11833 A4 2.04903 0.00011 0.00000 0.00270 0.00268 2.05171 A5 2.10059 0.00042 0.00000 0.00433 0.00480 2.10538 A6 2.12720 -0.00053 0.00000 -0.00679 -0.00724 2.11996 A7 2.06152 -0.00001 0.00000 0.00018 0.00009 2.06161 A8 2.11008 -0.00010 0.00000 -0.00011 -0.00052 2.10957 A9 2.10209 0.00012 0.00000 0.00191 0.00229 2.10438 A10 2.12443 -0.00001 0.00000 -0.00057 -0.00070 2.12373 A11 2.04036 0.00002 0.00000 0.00248 0.00254 2.04291 A12 2.11836 -0.00002 0.00000 -0.00193 -0.00186 2.11650 A13 2.09742 0.00002 0.00000 0.00060 0.00061 2.09803 A14 2.12826 -0.00002 0.00000 -0.00201 -0.00201 2.12625 A15 2.05750 0.00000 0.00000 0.00141 0.00141 2.05890 A16 2.10877 -0.00004 0.00000 -0.00002 -0.00002 2.10876 A17 2.12218 0.00000 0.00000 -0.00173 -0.00173 2.12044 A18 2.05223 0.00004 0.00000 0.00175 0.00175 2.05399 A19 2.16183 0.00026 0.00000 0.00228 0.00213 2.16396 A20 2.13518 -0.00020 0.00000 -0.00468 -0.00455 2.13063 A21 1.65955 -0.00001 0.00000 0.01910 0.01850 1.67804 A22 1.97793 -0.00005 0.00000 0.00114 0.00114 1.97908 A23 1.45472 -0.00049 0.00000 -0.01987 -0.01972 1.43500 A24 1.71353 0.00049 0.00000 0.00864 0.00899 1.72253 A25 2.15271 0.00004 0.00000 -0.00469 -0.00485 2.14786 A26 2.12537 -0.00001 0.00000 0.00356 0.00380 2.12916 A27 1.72637 -0.00038 0.00000 -0.01449 -0.01495 1.71141 A28 1.94901 -0.00011 0.00000 0.00133 0.00130 1.95030 A29 1.47918 0.00036 0.00000 0.01532 0.01538 1.49455 A30 1.81156 0.00031 0.00000 -0.00008 0.00020 1.81176 A31 2.11441 0.00087 0.00000 0.02203 0.02055 2.13496 A32 1.69257 0.00002 0.00000 -0.01107 -0.01237 1.68020 A33 1.72903 -0.00001 0.00000 0.00475 0.00512 1.73415 A34 2.24411 -0.00026 0.00000 0.01151 0.01193 2.25604 D1 -0.02156 0.00025 0.00000 0.02242 0.02245 0.00089 D2 3.00126 0.00016 0.00000 0.02420 0.02414 3.02540 D3 3.09847 0.00023 0.00000 0.02332 0.02335 3.12182 D4 -0.16189 0.00014 0.00000 0.02509 0.02504 -0.13686 D5 -0.01820 -0.00003 0.00000 -0.00157 -0.00159 -0.01978 D6 3.12175 -0.00003 0.00000 -0.00103 -0.00104 3.12071 D7 -3.13726 -0.00001 0.00000 -0.00254 -0.00256 -3.13982 D8 0.00269 -0.00001 0.00000 -0.00201 -0.00201 0.00067 D9 0.05702 -0.00034 0.00000 -0.03033 -0.03035 0.02666 D10 3.05162 -0.00022 0.00000 -0.01494 -0.01503 3.03659 D11 -2.96387 -0.00032 0.00000 -0.03296 -0.03294 -2.99681 D12 0.03074 -0.00019 0.00000 -0.01757 -0.01762 0.01312 D13 2.77004 -0.00014 0.00000 0.01348 0.01355 2.78359 D14 0.01171 0.00015 0.00000 0.01251 0.01246 0.02417 D15 -1.95002 0.00005 0.00000 0.02175 0.02158 -1.92844 D16 -0.49576 -0.00019 0.00000 0.01605 0.01604 -0.47972 D17 3.02910 0.00011 0.00000 0.01507 0.01494 3.04404 D18 1.06737 0.00000 0.00000 0.02431 0.02407 1.09143 D19 -0.05646 0.00023 0.00000 0.01913 0.01909 -0.03737 D20 3.09353 0.00021 0.00000 0.02138 0.02134 3.11487 D21 -3.05176 0.00013 0.00000 0.00399 0.00405 -3.04771 D22 0.09823 0.00011 0.00000 0.00624 0.00631 0.10453 D23 0.38164 -0.00011 0.00000 0.01394 0.01391 0.39556 D24 -2.90686 -0.00006 0.00000 0.00295 0.00313 -2.90373 D25 -1.10875 0.00047 0.00000 0.02508 0.02528 -1.08348 D26 -2.91035 0.00000 0.00000 0.02953 0.02942 -2.88092 D27 0.08433 0.00005 0.00000 0.01854 0.01864 0.10297 D28 1.88244 0.00059 0.00000 0.04067 0.04078 1.92323 D29 0.01735 -0.00001 0.00000 0.00202 0.00204 0.01938 D30 -3.12804 -0.00001 0.00000 0.00459 0.00459 -3.12344 D31 -3.13301 0.00002 0.00000 -0.00031 -0.00029 -3.13330 D32 0.00479 0.00001 0.00000 0.00226 0.00227 0.00706 D33 0.02110 -0.00010 0.00000 -0.01125 -0.01124 0.00986 D34 -3.11891 -0.00010 0.00000 -0.01176 -0.01177 -3.13068 D35 -3.11685 -0.00010 0.00000 -0.01371 -0.01369 -3.13055 D36 0.02632 -0.00010 0.00000 -0.01422 -0.01422 0.01210 D37 1.03736 0.00014 0.00000 -0.07997 -0.08042 0.95694 D38 -1.11919 -0.00010 0.00000 -0.08014 -0.08030 -1.19949 D39 -3.08629 0.00003 0.00000 -0.07860 -0.07865 3.11825 D40 -0.84353 -0.00041 0.00000 -0.06954 -0.06915 -0.91267 D41 -3.12944 -0.00013 0.00000 -0.07961 -0.07933 3.07441 D42 1.30280 -0.00032 0.00000 -0.07223 -0.07210 1.23070 D43 -0.98312 -0.00005 0.00000 -0.08229 -0.08228 -1.06540 D44 -3.04211 -0.00036 0.00000 -0.06736 -0.06721 -3.10932 D45 0.95516 -0.00008 0.00000 -0.07743 -0.07740 0.87777 D46 -0.10738 0.00035 0.00000 0.08371 0.08410 -0.02328 D47 1.76883 0.00025 0.00000 0.08473 0.08452 1.85335 Item Value Threshold Converged? Maximum Force 0.003359 0.000450 NO RMS Force 0.000494 0.000300 NO Maximum Displacement 0.145149 0.001800 NO RMS Displacement 0.029488 0.001200 NO Predicted change in Energy=-1.909824D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.603133 -1.548381 0.130768 2 6 0 0.584050 -0.620840 0.614288 3 6 0 0.877984 0.807842 0.534083 4 6 0 2.148964 1.216059 -0.051786 5 6 0 3.062030 0.308172 -0.474718 6 6 0 2.781242 -1.108116 -0.374243 7 1 0 1.383140 -2.612037 0.211981 8 1 0 2.339366 2.287317 -0.126445 9 1 0 4.017911 0.609963 -0.896876 10 1 0 3.548750 -1.802153 -0.717007 11 6 0 -0.074644 1.741205 0.853407 12 1 0 -0.927246 1.542536 1.492242 13 1 0 0.038545 2.788997 0.600301 14 6 0 -0.653947 -1.077827 0.995281 15 1 0 -1.317251 -0.517511 1.644883 16 1 0 -0.908833 -2.129136 0.972695 17 8 0 -1.420385 1.202840 -0.633232 18 16 0 -1.909339 -0.154691 -0.782285 19 8 0 -3.192063 -0.692463 -0.464218 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.460360 0.000000 3 C 2.498057 1.460808 0.000000 4 C 2.823718 2.503359 1.457833 0.000000 5 C 2.437577 2.861709 2.457114 1.355293 0.000000 6 C 1.355290 2.458105 2.849271 2.430133 1.447345 7 H 1.089201 2.182948 3.471960 3.912848 3.437710 8 H 3.914177 3.476664 2.181922 1.090606 2.135546 9 H 3.397889 3.948403 3.456290 2.138806 1.087660 10 H 2.137417 3.457932 3.938311 3.392864 2.179236 11 C 3.762781 2.463800 1.371363 2.457557 3.695433 12 H 4.220212 2.781189 2.171796 3.457410 4.615941 13 H 4.634786 3.453224 2.152677 2.711683 4.056060 14 C 2.462359 1.373547 2.472906 3.770222 4.229702 15 H 3.447300 2.165121 2.794547 4.230674 4.934831 16 H 2.712211 2.152234 3.465679 4.646505 4.878855 17 O 4.158674 2.983266 2.607901 3.616422 4.573577 18 S 3.887608 2.895635 3.229313 4.345389 5.002335 19 O 4.907189 3.927765 4.451158 5.686751 6.333646 6 7 8 9 10 6 C 0.000000 7 H 2.135445 0.000000 8 H 3.433020 5.003257 0.000000 9 H 2.180434 4.307304 2.494914 0.000000 10 H 1.090066 2.491746 4.305246 2.463893 0.000000 11 C 4.216852 4.635438 2.661915 4.592625 5.305712 12 H 4.925709 4.923152 3.720968 5.570651 6.008516 13 H 4.864115 5.579418 2.464471 4.777560 5.927521 14 C 3.698248 2.667786 4.641378 5.315557 4.595568 15 H 4.606878 3.705720 4.937156 6.016285 5.559388 16 H 4.058740 2.462726 5.591418 5.938919 4.778290 17 O 4.802215 4.809099 3.945713 5.476867 5.807694 18 S 4.803860 4.227000 4.944191 5.977467 5.701678 19 O 5.988426 5.007444 6.292050 7.339430 6.836219 11 12 13 14 15 11 C 0.000000 12 H 1.083748 0.000000 13 H 1.083855 1.811623 0.000000 14 C 2.881434 2.681038 3.948150 0.000000 15 H 2.696721 2.102188 3.723215 1.084393 0.000000 16 H 3.961015 3.708293 5.022373 1.082001 1.793315 17 O 2.076283 2.208215 2.483138 2.905328 2.856580 18 S 3.104193 3.003091 3.790923 2.363881 2.524549 19 O 4.168594 3.735285 4.867299 2.953080 2.827337 16 17 18 19 16 H 0.000000 17 O 3.734000 0.000000 18 S 2.824783 1.450580 0.000000 19 O 3.056451 2.599920 1.426796 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.571516 -1.555400 0.135401 2 6 0 0.588861 -0.606524 0.651808 3 6 0 0.885911 0.816957 0.512440 4 6 0 2.121775 1.198365 -0.160199 5 6 0 3.002366 0.271693 -0.610374 6 6 0 2.719730 -1.138917 -0.451930 7 1 0 1.350498 -2.614556 0.260684 8 1 0 2.313695 2.265536 -0.277390 9 1 0 3.932915 0.553856 -1.097678 10 1 0 3.461117 -1.848407 -0.819642 11 6 0 -0.040247 1.766413 0.860864 12 1 0 -0.854071 1.592774 1.555163 13 1 0 0.063736 2.805581 0.570934 14 6 0 -0.626685 -1.042835 1.119475 15 1 0 -1.246407 -0.458968 1.791005 16 1 0 -0.888699 -2.092371 1.142919 17 8 0 -1.476087 1.195797 -0.526116 18 16 0 -1.981159 -0.161671 -0.605889 19 8 0 -3.245612 -0.680200 -0.195970 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9964237 0.6912985 0.5922994 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.1891812075 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\mg5715\Desktop\computational lab\exercise 3\exo_1\TS_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999962 0.008451 -0.000349 0.001886 Ang= 0.99 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.368994467561E-02 A.U. after 16 cycles NFock= 15 Conv=0.49D-08 -V/T= 0.9999 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 0.001105542 0.000212330 -0.000567918 2 6 -0.002974053 -0.000195663 0.001474607 3 6 -0.001545420 0.000188379 0.000421855 4 6 0.001096328 -0.000682817 -0.000640045 5 6 -0.000704231 0.001216790 0.000332723 6 6 -0.001107837 -0.000761136 0.000582615 7 1 -0.000035327 0.000024611 -0.000058405 8 1 0.000010097 -0.000012848 0.000058737 9 1 -0.000009706 -0.000010574 0.000020954 10 1 -0.000019507 -0.000001582 -0.000074586 11 6 0.001583126 -0.000544830 0.000122109 12 1 -0.000119605 -0.000113674 -0.000152970 13 1 0.000010052 -0.000064454 0.000095971 14 6 0.002771438 0.000982949 -0.001388856 15 1 0.000087545 -0.000033638 0.000144857 16 1 0.000233865 -0.000043424 0.000072043 17 8 0.000348265 0.001308204 -0.000513509 18 16 -0.000677347 -0.001480090 0.000066149 19 8 -0.000053225 0.000011468 0.000003667 ------------------------------------------------------------------- Cartesian Forces: Max 0.002974053 RMS 0.000836439 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003220885 RMS 0.000441855 Search for a saddle point. Step number 11 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03698 0.00349 0.00960 0.01053 0.01186 Eigenvalues --- 0.01255 0.01522 0.01921 0.01999 0.02184 Eigenvalues --- 0.02520 0.02537 0.02839 0.03034 0.03667 Eigenvalues --- 0.04254 0.04844 0.05014 0.06372 0.06991 Eigenvalues --- 0.07231 0.09693 0.10117 0.10318 0.10951 Eigenvalues --- 0.11067 0.11153 0.12326 0.13569 0.15084 Eigenvalues --- 0.15480 0.15586 0.16586 0.25336 0.25618 Eigenvalues --- 0.26117 0.26239 0.26571 0.27114 0.27584 Eigenvalues --- 0.28036 0.28535 0.31393 0.40255 0.41506 Eigenvalues --- 0.47200 0.48379 0.51503 0.53570 0.57976 Eigenvalues --- 0.68513 Eigenvectors required to have negative eigenvalues: R15 R18 R19 D16 D13 1 -0.73561 -0.36734 0.18400 -0.15165 -0.13744 A29 R7 D26 D23 D38 1 0.12008 0.11747 0.11486 0.10354 0.09565 RFO step: Lambda0=1.047627428D-05 Lambda=-9.37442741D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00952278 RMS(Int)= 0.00009194 Iteration 2 RMS(Cart)= 0.00010991 RMS(Int)= 0.00002402 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002402 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75968 0.00017 0.00000 0.00217 0.00217 2.76185 R2 2.56113 -0.00118 0.00000 -0.00286 -0.00285 2.55827 R3 2.05829 -0.00002 0.00000 0.00013 0.00013 2.05842 R4 2.76053 -0.00038 0.00000 -0.00144 -0.00143 2.75910 R5 2.59563 -0.00322 0.00000 -0.00575 -0.00573 2.58990 R6 2.75490 0.00035 0.00000 0.00253 0.00253 2.75743 R7 2.59150 -0.00141 0.00000 -0.00276 -0.00276 2.58874 R8 2.56113 -0.00122 0.00000 -0.00297 -0.00296 2.55817 R9 2.06095 -0.00001 0.00000 0.00007 0.00007 2.06101 R10 2.73509 0.00041 0.00000 0.00211 0.00212 2.73721 R11 2.05538 -0.00002 0.00000 0.00006 0.00006 2.05544 R12 2.05993 0.00001 0.00000 0.00017 0.00017 2.06010 R13 2.04799 0.00002 0.00000 0.00043 0.00043 2.04842 R14 2.04819 -0.00008 0.00000 -0.00028 -0.00028 2.04791 R15 3.92361 0.00047 0.00000 0.01381 0.01381 3.93741 R16 2.04921 0.00002 0.00000 0.00146 0.00146 2.05067 R17 2.04469 -0.00001 0.00000 0.00075 0.00075 2.04544 R18 4.46709 0.00000 0.00000 -0.02250 -0.02251 4.44457 R19 2.74120 0.00138 0.00000 0.00677 0.00675 2.74795 R20 2.69625 0.00004 0.00000 0.00106 0.00106 2.69731 A1 2.12192 0.00006 0.00000 0.00060 0.00059 2.12252 A2 2.04274 -0.00004 0.00000 -0.00118 -0.00118 2.04156 A3 2.11833 -0.00002 0.00000 0.00060 0.00061 2.11894 A4 2.05171 -0.00012 0.00000 -0.00068 -0.00069 2.05101 A5 2.10538 -0.00034 0.00000 -0.00159 -0.00156 2.10382 A6 2.11996 0.00047 0.00000 0.00183 0.00179 2.12175 A7 2.06161 -0.00005 0.00000 0.00003 0.00004 2.06165 A8 2.10957 0.00022 0.00000 0.00114 0.00110 2.11067 A9 2.10438 -0.00016 0.00000 -0.00133 -0.00129 2.10308 A10 2.12373 0.00001 0.00000 0.00032 0.00031 2.12404 A11 2.04291 -0.00002 0.00000 -0.00138 -0.00138 2.04153 A12 2.11650 0.00001 0.00000 0.00106 0.00107 2.11757 A13 2.09803 0.00002 0.00000 -0.00016 -0.00016 2.09787 A14 2.12625 -0.00001 0.00000 0.00117 0.00117 2.12742 A15 2.05890 -0.00002 0.00000 -0.00101 -0.00101 2.05789 A16 2.10876 0.00009 0.00000 0.00008 0.00008 2.10884 A17 2.12044 -0.00004 0.00000 0.00104 0.00104 2.12148 A18 2.05399 -0.00005 0.00000 -0.00112 -0.00113 2.05286 A19 2.16396 -0.00017 0.00000 0.00082 0.00077 2.16473 A20 2.13063 0.00016 0.00000 0.00098 0.00102 2.13165 A21 1.67804 -0.00005 0.00000 -0.00554 -0.00559 1.67245 A22 1.97908 0.00002 0.00000 -0.00140 -0.00139 1.97769 A23 1.43500 0.00000 0.00000 -0.00706 -0.00702 1.42798 A24 1.72253 -0.00004 0.00000 0.01028 0.01029 1.73281 A25 2.14786 -0.00015 0.00000 -0.00158 -0.00163 2.14624 A26 2.12916 -0.00004 0.00000 -0.00044 -0.00044 2.12872 A27 1.71141 0.00032 0.00000 0.00611 0.00610 1.71752 A28 1.95030 0.00008 0.00000 -0.00142 -0.00143 1.94887 A29 1.49455 0.00011 0.00000 0.00400 0.00400 1.49856 A30 1.81176 -0.00015 0.00000 -0.00097 -0.00096 1.81080 A31 2.13496 -0.00053 0.00000 -0.00640 -0.00650 2.12845 A32 1.68020 -0.00020 0.00000 0.00432 0.00421 1.68442 A33 1.73415 0.00022 0.00000 0.00120 0.00125 1.73540 A34 2.25604 0.00017 0.00000 -0.00520 -0.00516 2.25088 D1 0.00089 0.00002 0.00000 0.00400 0.00401 0.00490 D2 3.02540 0.00008 0.00000 -0.00017 -0.00016 3.02524 D3 3.12182 0.00004 0.00000 0.00510 0.00510 3.12692 D4 -0.13686 0.00010 0.00000 0.00093 0.00094 -0.13592 D5 -0.01978 0.00002 0.00000 0.00103 0.00104 -0.01875 D6 3.12071 0.00004 0.00000 0.00251 0.00251 3.12322 D7 -3.13982 0.00000 0.00000 -0.00009 -0.00009 -3.13991 D8 0.00067 0.00002 0.00000 0.00138 0.00138 0.00205 D9 0.02666 -0.00006 0.00000 -0.00731 -0.00732 0.01935 D10 3.03659 -0.00001 0.00000 -0.00876 -0.00876 3.02783 D11 -2.99681 -0.00007 0.00000 -0.00286 -0.00287 -2.99968 D12 0.01312 -0.00001 0.00000 -0.00430 -0.00432 0.00880 D13 2.78359 -0.00011 0.00000 -0.00122 -0.00122 2.78237 D14 0.02417 0.00024 0.00000 0.01041 0.01040 0.03457 D15 -1.92844 0.00021 0.00000 0.00734 0.00732 -1.92112 D16 -0.47972 -0.00009 0.00000 -0.00574 -0.00574 -0.48546 D17 3.04404 0.00026 0.00000 0.00589 0.00589 3.04993 D18 1.09143 0.00023 0.00000 0.00282 0.00280 1.09424 D19 -0.03737 0.00006 0.00000 0.00598 0.00598 -0.03139 D20 3.11487 0.00007 0.00000 0.00554 0.00554 3.12041 D21 -3.04771 -0.00002 0.00000 0.00722 0.00724 -3.04047 D22 0.10453 -0.00001 0.00000 0.00679 0.00679 0.11133 D23 0.39556 -0.00021 0.00000 -0.00948 -0.00950 0.38606 D24 -2.90373 -0.00013 0.00000 -0.00628 -0.00628 -2.91001 D25 -1.08348 -0.00016 0.00000 0.00269 0.00268 -1.08080 D26 -2.88092 -0.00015 0.00000 -0.01086 -0.01087 -2.89180 D27 0.10297 -0.00006 0.00000 -0.00765 -0.00765 0.09532 D28 1.92323 -0.00010 0.00000 0.00132 0.00130 1.92453 D29 0.01938 -0.00001 0.00000 -0.00096 -0.00096 0.01842 D30 -3.12344 -0.00001 0.00000 -0.00152 -0.00152 -3.12496 D31 -3.13330 -0.00002 0.00000 -0.00053 -0.00052 -3.13382 D32 0.00706 -0.00002 0.00000 -0.00108 -0.00108 0.00598 D33 0.00986 -0.00003 0.00000 -0.00268 -0.00269 0.00717 D34 -3.13068 -0.00004 0.00000 -0.00410 -0.00410 -3.13478 D35 -3.13055 -0.00003 0.00000 -0.00215 -0.00215 -3.13270 D36 0.01210 -0.00004 0.00000 -0.00357 -0.00357 0.00853 D37 0.95694 -0.00025 0.00000 0.01960 0.01956 0.97651 D38 -1.19949 -0.00009 0.00000 0.01853 0.01847 -1.18103 D39 3.11825 -0.00011 0.00000 0.02159 0.02156 3.13980 D40 -0.91267 0.00031 0.00000 0.01731 0.01735 -0.89533 D41 3.07441 0.00012 0.00000 0.02107 0.02108 3.09549 D42 1.23070 0.00017 0.00000 0.01620 0.01623 1.24693 D43 -1.06540 -0.00002 0.00000 0.01995 0.01996 -1.04544 D44 -3.10932 0.00027 0.00000 0.01566 0.01568 -3.09364 D45 0.87777 0.00009 0.00000 0.01941 0.01941 0.89718 D46 -0.02328 -0.00027 0.00000 -0.02298 -0.02296 -0.04624 D47 1.85335 -0.00009 0.00000 -0.01945 -0.01949 1.83386 Item Value Threshold Converged? Maximum Force 0.003221 0.000450 NO RMS Force 0.000442 0.000300 NO Maximum Displacement 0.048526 0.001800 NO RMS Displacement 0.009517 0.001200 NO Predicted change in Energy=-4.189610D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.600825 -1.546608 0.126359 2 6 0 0.582450 -0.618855 0.614410 3 6 0 0.877369 0.808925 0.535530 4 6 0 2.152413 1.216853 -0.045015 5 6 0 3.063296 0.309882 -0.469595 6 6 0 2.778581 -1.107255 -0.376213 7 1 0 1.377493 -2.610025 0.202349 8 1 0 2.344619 2.288248 -0.113323 9 1 0 4.020972 0.610217 -0.888797 10 1 0 3.544383 -1.800634 -0.724367 11 6 0 -0.074743 1.742943 0.848152 12 1 0 -0.936417 1.544438 1.475146 13 1 0 0.043117 2.791389 0.600592 14 6 0 -0.653041 -1.076490 0.991831 15 1 0 -1.315243 -0.518162 1.645547 16 1 0 -0.904727 -2.129044 0.972592 17 8 0 -1.412080 1.191771 -0.651541 18 16 0 -1.910840 -0.168489 -0.776000 19 8 0 -3.197024 -0.687327 -0.438539 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461508 0.000000 3 C 2.497868 1.460054 0.000000 4 C 2.823178 2.503887 1.459170 0.000000 5 C 2.437322 2.862205 2.457153 1.353725 0.000000 6 C 1.353779 2.458222 2.849145 2.429662 1.448469 7 H 1.089269 2.183264 3.471362 3.912376 3.437921 8 H 3.913668 3.476505 2.182254 1.090641 2.134797 9 H 3.396991 3.948884 3.456940 2.138104 1.087692 10 H 2.136746 3.458608 3.938287 3.391803 2.179594 11 C 3.761603 2.462647 1.369904 2.456571 3.692887 12 H 4.220354 2.779868 2.171100 3.458190 4.615610 13 H 4.633527 3.452657 2.151830 2.710185 4.052735 14 C 2.459667 1.370516 2.470861 3.768958 4.227169 15 H 3.445154 2.162088 2.792999 4.230002 4.932656 16 H 2.707976 2.149572 3.463893 4.645068 4.875805 17 O 4.145050 2.976432 2.607160 3.615814 4.565065 18 S 3.878821 2.890080 3.232577 4.354714 5.006471 19 O 4.906814 3.924005 4.448399 5.691857 6.339322 6 7 8 9 10 6 C 0.000000 7 H 2.134502 0.000000 8 H 3.433202 5.002806 0.000000 9 H 2.180823 4.306802 2.495458 0.000000 10 H 1.090155 2.491853 4.304854 2.463001 0.000000 11 C 4.214754 4.634046 2.659907 4.590746 5.303567 12 H 4.925466 4.922779 3.720442 5.571060 6.008738 13 H 4.861721 5.578031 2.461653 4.774843 5.924614 14 C 3.694390 2.664222 4.639913 5.313016 4.592177 15 H 4.603687 3.702639 4.936006 6.014261 5.556725 16 H 4.053404 2.456246 5.590164 5.935557 4.773060 17 O 4.787793 4.792129 3.950282 5.469237 5.790191 18 S 4.799143 4.210867 4.958188 5.983770 5.694385 19 O 5.990665 5.003370 6.298383 7.347504 6.838692 11 12 13 14 15 11 C 0.000000 12 H 1.083978 0.000000 13 H 1.083705 1.810862 0.000000 14 C 2.881713 2.680141 3.949455 0.000000 15 H 2.699495 2.104012 3.726957 1.085166 0.000000 16 H 3.961899 3.707834 5.024685 1.082399 1.793413 17 O 2.083588 2.207584 2.498843 2.902036 2.865286 18 S 3.108487 2.991868 3.804449 2.351966 2.518113 19 O 4.160580 3.708545 4.866187 2.944359 2.813029 16 17 18 19 16 H 0.000000 17 O 3.731358 0.000000 18 S 2.813115 1.454152 0.000000 19 O 3.053599 2.600462 1.427355 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.564299 -1.556102 0.131819 2 6 0 0.584455 -0.604190 0.651216 3 6 0 0.886859 0.817590 0.513926 4 6 0 2.129317 1.195415 -0.151448 5 6 0 3.005755 0.267210 -0.601854 6 6 0 2.714477 -1.143627 -0.450995 7 1 0 1.336406 -2.614522 0.251490 8 1 0 2.326659 2.262355 -0.261873 9 1 0 3.939887 0.545417 -1.084630 10 1 0 3.452446 -1.854639 -0.822885 11 6 0 -0.037044 1.770079 0.854227 12 1 0 -0.862288 1.598555 1.535813 13 1 0 0.075394 2.809765 0.569923 14 6 0 -0.630840 -1.037891 1.113035 15 1 0 -1.248710 -0.454269 1.787726 16 1 0 -0.892512 -2.087863 1.139015 17 8 0 -1.464633 1.190576 -0.548452 18 16 0 -1.981820 -0.167353 -0.604161 19 8 0 -3.250597 -0.662833 -0.177492 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0029864 0.6915340 0.5925092 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.2757330544 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\mg5715\Desktop\computational lab\exercise 3\exo_1\TS_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001270 0.000242 0.001077 Ang= 0.19 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.372587513834E-02 A.U. after 16 cycles NFock= 15 Conv=0.21D-08 -V/T= 0.9999 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 -0.000226056 -0.000081544 0.000140366 2 6 0.000483275 0.000099366 -0.000155909 3 6 -0.000128676 0.000299692 -0.000076041 4 6 -0.000180168 0.000155946 0.000104469 5 6 0.000160917 -0.000190279 -0.000077444 6 6 0.000242035 0.000121041 -0.000081198 7 1 -0.000010256 -0.000006910 -0.000041918 8 1 0.000014656 0.000008871 0.000009916 9 1 0.000010265 0.000005572 0.000019781 10 1 -0.000002811 -0.000008426 -0.000007380 11 6 0.000554677 -0.000007828 0.000463464 12 1 0.000024832 -0.000002232 -0.000055636 13 1 -0.000072672 -0.000031397 -0.000113770 14 6 -0.000361022 -0.000229297 0.000420281 15 1 -0.000001128 -0.000128566 0.000203709 16 1 0.000050125 -0.000089563 0.000010745 17 8 -0.000687307 -0.001145868 -0.000439131 18 16 0.000217769 0.001170067 -0.000361869 19 8 -0.000088453 0.000061355 0.000037565 ------------------------------------------------------------------- Cartesian Forces: Max 0.001170067 RMS 0.000301699 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001035699 RMS 0.000153571 Search for a saddle point. Step number 12 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 9 10 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03100 0.00037 0.00814 0.01032 0.01181 Eigenvalues --- 0.01238 0.01557 0.01893 0.01966 0.02182 Eigenvalues --- 0.02515 0.02540 0.02839 0.03033 0.03690 Eigenvalues --- 0.04221 0.04845 0.05026 0.06370 0.06988 Eigenvalues --- 0.07244 0.09688 0.10127 0.10292 0.10951 Eigenvalues --- 0.11068 0.11155 0.12318 0.13574 0.15083 Eigenvalues --- 0.15480 0.15580 0.16589 0.25337 0.25618 Eigenvalues --- 0.26142 0.26239 0.26593 0.27113 0.27603 Eigenvalues --- 0.28036 0.28703 0.31627 0.40460 0.41768 Eigenvalues --- 0.47203 0.48389 0.51651 0.53608 0.57976 Eigenvalues --- 0.68604 Eigenvectors required to have negative eigenvalues: R15 R18 R19 D16 D13 1 -0.79035 -0.31852 0.17271 -0.16018 -0.15387 D26 D23 A29 R7 A30 1 0.13923 0.12606 0.12023 0.11524 0.08626 RFO step: Lambda0=1.340007387D-05 Lambda=-6.17792390D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03478111 RMS(Int)= 0.00152547 Iteration 2 RMS(Cart)= 0.00184434 RMS(Int)= 0.00038776 Iteration 3 RMS(Cart)= 0.00000213 RMS(Int)= 0.00038776 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00038776 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76185 0.00000 0.00000 -0.00475 -0.00479 2.75706 R2 2.55827 0.00027 0.00000 0.00651 0.00655 2.56482 R3 2.05842 0.00001 0.00000 -0.00006 -0.00006 2.05836 R4 2.75910 0.00011 0.00000 0.00025 0.00037 2.75947 R5 2.58990 0.00057 0.00000 0.01231 0.01245 2.60235 R6 2.75743 -0.00001 0.00000 -0.00391 -0.00395 2.75348 R7 2.58874 -0.00024 0.00000 0.00075 0.00082 2.58957 R8 2.55817 0.00024 0.00000 0.00575 0.00579 2.56396 R9 2.06101 0.00001 0.00000 0.00003 0.00003 2.06105 R10 2.73721 -0.00003 0.00000 -0.00491 -0.00482 2.73239 R11 2.05544 0.00000 0.00000 -0.00002 -0.00002 2.05542 R12 2.06010 0.00001 0.00000 -0.00002 -0.00002 2.06008 R13 2.04842 -0.00005 0.00000 -0.00130 -0.00130 2.04712 R14 2.04791 -0.00001 0.00000 -0.00011 -0.00011 2.04780 R15 3.93741 0.00051 0.00000 0.02541 0.02529 3.96270 R16 2.05067 0.00006 0.00000 -0.00155 -0.00155 2.04912 R17 2.04544 0.00008 0.00000 0.00139 0.00139 2.04682 R18 4.44457 0.00053 0.00000 -0.03473 -0.03475 4.40982 R19 2.74795 -0.00104 0.00000 -0.00494 -0.00515 2.74280 R20 2.69731 0.00007 0.00000 0.00464 0.00464 2.70195 A1 2.12252 -0.00001 0.00000 0.00023 0.00014 2.12266 A2 2.04156 0.00001 0.00000 0.00247 0.00252 2.04407 A3 2.11894 -0.00001 0.00000 -0.00270 -0.00266 2.11628 A4 2.05101 0.00000 0.00000 -0.00029 -0.00025 2.05077 A5 2.10382 0.00003 0.00000 -0.00364 -0.00323 2.10059 A6 2.12175 -0.00003 0.00000 0.00385 0.00339 2.12514 A7 2.06165 0.00003 0.00000 0.00157 0.00162 2.06327 A8 2.11067 -0.00004 0.00000 -0.00288 -0.00341 2.10725 A9 2.10308 0.00001 0.00000 0.00049 0.00093 2.10401 A10 2.12404 0.00000 0.00000 -0.00048 -0.00057 2.12347 A11 2.04153 0.00001 0.00000 0.00199 0.00204 2.04357 A12 2.11757 -0.00001 0.00000 -0.00151 -0.00147 2.11610 A13 2.09787 -0.00001 0.00000 -0.00074 -0.00070 2.09717 A14 2.12742 0.00000 0.00000 -0.00176 -0.00178 2.12564 A15 2.05789 0.00001 0.00000 0.00250 0.00248 2.06038 A16 2.10884 -0.00001 0.00000 -0.00019 -0.00015 2.10869 A17 2.12148 0.00000 0.00000 -0.00215 -0.00217 2.11931 A18 2.05286 0.00001 0.00000 0.00234 0.00232 2.05519 A19 2.16473 0.00004 0.00000 -0.00099 -0.00125 2.16348 A20 2.13165 -0.00003 0.00000 0.00230 0.00248 2.13413 A21 1.67245 0.00001 0.00000 -0.02074 -0.02160 1.65085 A22 1.97769 0.00000 0.00000 0.00080 0.00077 1.97846 A23 1.42798 -0.00005 0.00000 0.01623 0.01635 1.44433 A24 1.73281 -0.00005 0.00000 -0.00830 -0.00776 1.72505 A25 2.14624 0.00002 0.00000 0.00712 0.00678 2.15302 A26 2.12872 0.00000 0.00000 -0.01301 -0.01285 2.11588 A27 1.71752 -0.00019 0.00000 0.01535 0.01458 1.73209 A28 1.94887 -0.00004 0.00000 -0.00360 -0.00372 1.94515 A29 1.49856 0.00016 0.00000 0.00856 0.00858 1.50713 A30 1.81080 0.00013 0.00000 0.00308 0.00364 1.81444 A31 2.12845 0.00015 0.00000 -0.01484 -0.01720 2.11125 A32 1.68442 0.00006 0.00000 0.01345 0.01144 1.69586 A33 1.73540 -0.00003 0.00000 -0.00349 -0.00283 1.73257 A34 2.25088 -0.00005 0.00000 -0.02047 -0.01999 2.23089 D1 0.00490 0.00004 0.00000 0.00134 0.00138 0.00627 D2 3.02524 0.00002 0.00000 0.00092 0.00079 3.02604 D3 3.12692 0.00004 0.00000 0.00122 0.00126 3.12818 D4 -0.13592 0.00002 0.00000 0.00080 0.00068 -0.13524 D5 -0.01875 -0.00001 0.00000 0.00185 0.00180 -0.01695 D6 3.12322 -0.00001 0.00000 0.00147 0.00145 3.12467 D7 -3.13991 -0.00001 0.00000 0.00192 0.00186 -3.13805 D8 0.00205 -0.00001 0.00000 0.00153 0.00151 0.00357 D9 0.01935 -0.00003 0.00000 -0.00379 -0.00377 0.01557 D10 3.02783 -0.00004 0.00000 -0.01075 -0.01083 3.01699 D11 -2.99968 -0.00002 0.00000 -0.00282 -0.00269 -3.00237 D12 0.00880 -0.00003 0.00000 -0.00978 -0.00975 -0.00094 D13 2.78237 -0.00010 0.00000 -0.02757 -0.02746 2.75492 D14 0.03457 0.00000 0.00000 0.00353 0.00337 0.03794 D15 -1.92112 -0.00003 0.00000 -0.00620 -0.00640 -1.92752 D16 -0.48546 -0.00012 0.00000 -0.02831 -0.02835 -0.51380 D17 3.04993 -0.00002 0.00000 0.00278 0.00248 3.05241 D18 1.09424 -0.00004 0.00000 -0.00695 -0.00729 1.08694 D19 -0.03139 0.00000 0.00000 0.00330 0.00323 -0.02816 D20 3.12041 0.00001 0.00000 0.00349 0.00343 3.12384 D21 -3.04047 0.00002 0.00000 0.01049 0.01062 -3.02985 D22 0.11133 0.00003 0.00000 0.01068 0.01082 0.12214 D23 0.38606 0.00000 0.00000 0.00025 0.00027 0.38633 D24 -2.91001 0.00011 0.00000 0.01802 0.01830 -2.89171 D25 -1.08080 0.00005 0.00000 -0.00545 -0.00498 -1.08578 D26 -2.89180 -0.00001 0.00000 -0.00680 -0.00692 -2.89871 D27 0.09532 0.00010 0.00000 0.01097 0.01112 0.10644 D28 1.92453 0.00004 0.00000 -0.01250 -0.01217 1.91237 D29 0.01842 0.00002 0.00000 -0.00019 -0.00013 0.01829 D30 -3.12496 0.00001 0.00000 -0.00097 -0.00094 -3.12591 D31 -3.13382 0.00001 0.00000 -0.00037 -0.00032 -3.13414 D32 0.00598 0.00000 0.00000 -0.00114 -0.00112 0.00486 D33 0.00717 -0.00002 0.00000 -0.00249 -0.00249 0.00468 D34 -3.13478 -0.00002 0.00000 -0.00213 -0.00216 -3.13694 D35 -3.13270 -0.00001 0.00000 -0.00175 -0.00171 -3.13441 D36 0.00853 -0.00001 0.00000 -0.00138 -0.00138 0.00716 D37 0.97651 0.00008 0.00000 0.10559 0.10501 1.08151 D38 -1.18103 0.00004 0.00000 0.10398 0.10374 -1.07728 D39 3.13980 0.00004 0.00000 0.10053 0.10043 -3.04295 D40 -0.89533 0.00001 0.00000 0.08164 0.08185 -0.81348 D41 3.09549 0.00005 0.00000 0.09998 0.10016 -3.08754 D42 1.24693 0.00004 0.00000 0.09008 0.09021 1.33713 D43 -1.04544 0.00009 0.00000 0.10842 0.10852 -0.93692 D44 -3.09364 0.00004 0.00000 0.08843 0.08850 -3.00515 D45 0.89718 0.00008 0.00000 0.10678 0.10681 1.00398 D46 -0.04624 0.00009 0.00000 -0.10780 -0.10737 -0.15362 D47 1.83386 0.00008 0.00000 -0.10832 -0.10875 1.72511 Item Value Threshold Converged? Maximum Force 0.001036 0.000450 NO RMS Force 0.000154 0.000300 YES Maximum Displacement 0.198686 0.001800 NO RMS Displacement 0.034672 0.001200 NO Predicted change in Energy=-2.911836D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.602491 -1.543656 0.121262 2 6 0 0.583315 -0.619541 0.606956 3 6 0 0.878395 0.808724 0.534087 4 6 0 2.155630 1.220219 -0.033735 5 6 0 3.071735 0.313675 -0.457778 6 6 0 2.786064 -1.101282 -0.374297 7 1 0 1.381167 -2.607927 0.190411 8 1 0 2.349794 2.291710 -0.094906 9 1 0 4.031629 0.618313 -0.868686 10 1 0 3.551668 -1.795118 -0.721947 11 6 0 -0.082377 1.738590 0.834247 12 1 0 -0.951576 1.534256 1.447641 13 1 0 0.025316 2.785719 0.576924 14 6 0 -0.658631 -1.085179 0.977316 15 1 0 -1.320416 -0.549441 1.648756 16 1 0 -0.893175 -2.142257 0.949944 17 8 0 -1.369117 1.156585 -0.715869 18 16 0 -1.930541 -0.181204 -0.757808 19 8 0 -3.229967 -0.600406 -0.333399 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.458975 0.000000 3 C 2.495682 1.460248 0.000000 4 C 2.822940 2.503473 1.457079 0.000000 5 C 2.437958 2.863003 2.457562 1.356791 0.000000 6 C 1.357246 2.459072 2.848242 2.429567 1.445918 7 H 1.089238 2.182603 3.470504 3.912127 3.437139 8 H 3.913466 3.476844 2.181719 1.090658 2.136702 9 H 3.399238 3.949769 3.456431 2.139815 1.087680 10 H 2.138581 3.458192 3.937513 3.393349 2.178791 11 C 3.757694 2.460811 1.370339 2.455764 3.694338 12 H 4.213797 2.775155 2.170201 3.456562 4.616002 13 H 4.630183 3.450806 2.153622 2.713288 4.057373 14 C 2.460833 1.377103 2.479065 3.775863 4.234609 15 H 3.444573 2.171279 2.814581 4.247984 4.947064 16 H 2.696922 2.148564 3.466942 4.644252 4.871734 17 O 4.101529 2.952368 2.595132 3.590710 4.527502 18 S 3.887332 2.893819 3.246393 4.380075 5.035641 19 O 4.944602 3.927563 4.429088 5.692901 6.368867 6 7 8 9 10 6 C 0.000000 7 H 2.136027 0.000000 8 H 3.432314 5.002608 0.000000 9 H 2.180105 4.307582 2.495508 0.000000 10 H 1.090147 2.490810 4.305792 2.465065 0.000000 11 C 4.213479 4.631274 2.661714 4.591301 5.302370 12 H 4.922953 4.917316 3.721859 5.571055 6.005919 13 H 4.861617 5.574867 2.469534 4.778910 5.925057 14 C 3.700410 2.664349 4.647973 5.320540 4.595446 15 H 4.610905 3.696307 4.958118 6.028727 5.559600 16 H 4.046485 2.442615 5.591836 5.931430 4.761550 17 O 4.741325 4.749416 3.937564 5.429655 5.738181 18 S 4.820786 4.213729 4.987586 6.016560 5.714947 19 O 6.036984 5.056389 6.289273 7.382587 6.897020 11 12 13 14 15 11 C 0.000000 12 H 1.083287 0.000000 13 H 1.083647 1.810697 0.000000 14 C 2.885517 2.677398 3.951195 0.000000 15 H 2.726032 2.125626 3.752747 1.084346 0.000000 16 H 3.966328 3.710507 5.026700 1.083132 1.791071 17 O 2.096972 2.235565 2.503964 2.897787 2.916221 18 S 3.104184 2.960604 3.795987 2.333576 2.509861 19 O 4.091653 3.594434 4.784496 2.926559 2.752803 16 17 18 19 16 H 0.000000 17 O 3.726098 0.000000 18 S 2.799691 1.451425 0.000000 19 O 3.079752 2.587675 1.429812 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.571240 -1.552604 0.108323 2 6 0 0.583842 -0.615430 0.633067 3 6 0 0.883327 0.809760 0.525986 4 6 0 2.132209 1.205255 -0.111945 5 6 0 3.019939 0.287145 -0.570086 6 6 0 2.730475 -1.124661 -0.453068 7 1 0 1.347397 -2.614379 0.203018 8 1 0 2.329382 2.274535 -0.197380 9 1 0 3.959310 0.579967 -1.033643 10 1 0 3.473091 -1.828082 -0.830082 11 6 0 -0.055221 1.749861 0.862389 12 1 0 -0.893038 1.559387 1.522158 13 1 0 0.045394 2.792781 0.585830 14 6 0 -0.640244 -1.067889 1.072734 15 1 0 -1.263525 -0.518989 1.769897 16 1 0 -0.882195 -2.123650 1.071624 17 8 0 -1.423189 1.156134 -0.611870 18 16 0 -1.994007 -0.178324 -0.607022 19 8 0 -3.272450 -0.583260 -0.111065 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0361488 0.6879153 0.5912643 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.3986756561 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\mg5715\Desktop\computational lab\exercise 3\exo_1\TS_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 -0.004188 0.001086 0.000126 Ang= -0.50 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.351670430956E-02 A.U. after 17 cycles NFock= 16 Conv=0.30D-08 -V/T= 0.9999 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 0.002753980 0.000483635 -0.001272923 2 6 -0.003905076 -0.000333431 0.001587502 3 6 -0.001460793 -0.001019664 0.000289863 4 6 0.002573046 -0.001481006 -0.000938629 5 6 -0.001636118 0.002442997 0.000714504 6 6 -0.002539256 -0.001611113 0.001118174 7 1 -0.000007890 0.000053986 -0.000078931 8 1 -0.000015854 -0.000062239 -0.000021459 9 1 -0.000024109 -0.000000316 0.000040086 10 1 -0.000021835 0.000010928 0.000040738 11 6 -0.000420310 -0.000327550 -0.001735566 12 1 -0.000137784 0.000107152 0.000000260 13 1 0.000393232 0.000038298 0.000362201 14 6 0.004214001 0.000817368 -0.000998265 15 1 0.000389637 0.000522394 0.000208065 16 1 -0.000311594 0.000154764 -0.000091181 17 8 0.000958449 0.003015589 0.001591643 18 16 -0.000866778 -0.002545884 -0.000556973 19 8 0.000065052 -0.000265908 -0.000259112 ------------------------------------------------------------------- Cartesian Forces: Max 0.004214001 RMS 0.001348192 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004172106 RMS 0.000675465 Search for a saddle point. Step number 13 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 5 8 9 10 11 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02838 0.00299 0.00579 0.01019 0.01182 Eigenvalues --- 0.01266 0.01452 0.01874 0.01990 0.02171 Eigenvalues --- 0.02508 0.02553 0.02841 0.03034 0.03687 Eigenvalues --- 0.04186 0.04829 0.05047 0.06370 0.06997 Eigenvalues --- 0.07280 0.09726 0.10170 0.10232 0.10951 Eigenvalues --- 0.11069 0.11156 0.12324 0.13579 0.15083 Eigenvalues --- 0.15492 0.15587 0.16590 0.25338 0.25619 Eigenvalues --- 0.26161 0.26239 0.26643 0.27113 0.27615 Eigenvalues --- 0.28036 0.28839 0.31743 0.40590 0.41923 Eigenvalues --- 0.47208 0.48408 0.51750 0.53700 0.57977 Eigenvalues --- 0.68711 Eigenvectors required to have negative eigenvalues: R15 R18 D16 R19 D13 1 -0.78625 -0.31771 -0.18041 0.17321 -0.16475 D24 A29 D27 R7 D26 1 -0.12137 0.12002 -0.11557 0.10995 0.09380 RFO step: Lambda0=1.627871378D-05 Lambda=-4.11494189D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02414065 RMS(Int)= 0.00081960 Iteration 2 RMS(Cart)= 0.00101646 RMS(Int)= 0.00021967 Iteration 3 RMS(Cart)= 0.00000059 RMS(Int)= 0.00021967 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75706 0.00052 0.00000 0.00502 0.00499 2.76206 R2 2.56482 -0.00276 0.00000 -0.00665 -0.00662 2.55820 R3 2.05836 -0.00006 0.00000 0.00006 0.00006 2.05842 R4 2.75947 -0.00067 0.00000 -0.00165 -0.00158 2.75789 R5 2.60235 -0.00417 0.00000 -0.01143 -0.01138 2.59097 R6 2.75348 0.00073 0.00000 0.00399 0.00396 2.75744 R7 2.58957 -0.00024 0.00000 -0.00037 -0.00029 2.58927 R8 2.56396 -0.00261 0.00000 -0.00591 -0.00588 2.55808 R9 2.06105 -0.00006 0.00000 -0.00004 -0.00004 2.06101 R10 2.73239 0.00079 0.00000 0.00465 0.00471 2.73709 R11 2.05542 -0.00004 0.00000 0.00000 0.00000 2.05541 R12 2.06008 -0.00004 0.00000 0.00003 0.00003 2.06011 R13 2.04712 0.00009 0.00000 0.00112 0.00112 2.04823 R14 2.04780 -0.00001 0.00000 0.00014 0.00014 2.04794 R15 3.96270 -0.00116 0.00000 -0.03232 -0.03240 3.93031 R16 2.04912 0.00015 0.00000 0.00109 0.00109 2.05021 R17 2.04682 -0.00008 0.00000 -0.00097 -0.00097 2.04585 R18 4.40982 0.00025 0.00000 0.03271 0.03271 4.44253 R19 2.74280 0.00254 0.00000 0.00407 0.00394 2.74674 R20 2.70195 -0.00006 0.00000 -0.00368 -0.00368 2.69827 A1 2.12266 0.00008 0.00000 0.00016 0.00010 2.12275 A2 2.04407 -0.00002 0.00000 -0.00243 -0.00240 2.04168 A3 2.11628 -0.00005 0.00000 0.00228 0.00231 2.11859 A4 2.05077 -0.00020 0.00000 -0.00022 -0.00018 2.05059 A5 2.10059 -0.00014 0.00000 0.00161 0.00187 2.10246 A6 2.12514 0.00035 0.00000 -0.00137 -0.00168 2.12346 A7 2.06327 -0.00024 0.00000 -0.00103 -0.00102 2.06225 A8 2.10725 0.00037 0.00000 0.00355 0.00326 2.11051 A9 2.10401 -0.00011 0.00000 -0.00159 -0.00134 2.10268 A10 2.12347 0.00001 0.00000 0.00059 0.00054 2.12400 A11 2.04357 0.00000 0.00000 -0.00199 -0.00196 2.04161 A12 2.11610 -0.00001 0.00000 0.00139 0.00142 2.11752 A13 2.09717 0.00016 0.00000 0.00039 0.00042 2.09759 A14 2.12564 -0.00009 0.00000 0.00185 0.00184 2.12747 A15 2.06038 -0.00007 0.00000 -0.00224 -0.00225 2.05812 A16 2.10869 0.00020 0.00000 0.00012 0.00014 2.10883 A17 2.11931 -0.00011 0.00000 0.00208 0.00207 2.12138 A18 2.05519 -0.00009 0.00000 -0.00220 -0.00221 2.05298 A19 2.16348 -0.00024 0.00000 0.00101 0.00087 2.16435 A20 2.13413 0.00019 0.00000 -0.00253 -0.00247 2.13166 A21 1.65085 0.00003 0.00000 0.02068 0.02018 1.67103 A22 1.97846 0.00001 0.00000 -0.00042 -0.00045 1.97801 A23 1.44433 0.00004 0.00000 -0.01193 -0.01186 1.43247 A24 1.72505 0.00019 0.00000 0.00489 0.00520 1.73025 A25 2.15302 -0.00035 0.00000 -0.00484 -0.00506 2.14796 A26 2.11588 0.00010 0.00000 0.00976 0.00987 2.12575 A27 1.73209 0.00057 0.00000 -0.01170 -0.01211 1.71998 A28 1.94515 0.00019 0.00000 0.00287 0.00279 1.94794 A29 1.50713 -0.00001 0.00000 -0.00428 -0.00426 1.50287 A30 1.81444 -0.00050 0.00000 -0.00437 -0.00408 1.81037 A31 2.11125 -0.00034 0.00000 0.01644 0.01509 2.12635 A32 1.69586 -0.00056 0.00000 -0.00784 -0.00895 1.68691 A33 1.73257 0.00035 0.00000 0.00172 0.00206 1.73462 A34 2.23089 0.00014 0.00000 0.01450 0.01480 2.24569 D1 0.00627 0.00011 0.00000 0.00654 0.00656 0.01284 D2 3.02604 0.00023 0.00000 0.00659 0.00652 3.03256 D3 3.12818 0.00005 0.00000 0.00686 0.00688 3.13507 D4 -0.13524 0.00017 0.00000 0.00691 0.00684 -0.12840 D5 -0.01695 -0.00001 0.00000 -0.00282 -0.00284 -0.01980 D6 3.12467 -0.00005 0.00000 -0.00218 -0.00219 3.12248 D7 -3.13805 0.00006 0.00000 -0.00309 -0.00312 -3.14118 D8 0.00357 0.00001 0.00000 -0.00246 -0.00247 0.00110 D9 0.01557 -0.00017 0.00000 -0.00608 -0.00607 0.00951 D10 3.01699 -0.00005 0.00000 0.00130 0.00127 3.01827 D11 -3.00237 -0.00026 0.00000 -0.00636 -0.00629 -3.00865 D12 -0.00094 -0.00013 0.00000 0.00103 0.00105 0.00010 D13 2.75492 -0.00020 0.00000 0.01891 0.01897 2.77389 D14 0.03794 -0.00007 0.00000 -0.00466 -0.00474 0.03320 D15 -1.92752 0.00010 0.00000 0.00508 0.00499 -1.92253 D16 -0.51380 -0.00011 0.00000 0.01906 0.01905 -0.49475 D17 3.05241 0.00002 0.00000 -0.00451 -0.00466 3.04774 D18 1.08694 0.00019 0.00000 0.00523 0.00507 1.09201 D19 -0.02816 0.00014 0.00000 0.00213 0.00209 -0.02606 D20 3.12384 0.00009 0.00000 0.00286 0.00282 3.12666 D21 -3.02985 -0.00003 0.00000 -0.00567 -0.00559 -3.03544 D22 0.12214 -0.00008 0.00000 -0.00494 -0.00486 0.11728 D23 0.38633 -0.00011 0.00000 0.00619 0.00619 0.39252 D24 -2.89171 -0.00046 0.00000 -0.01240 -0.01224 -2.90395 D25 -1.08578 -0.00017 0.00000 0.00673 0.00699 -1.07879 D26 -2.89871 0.00001 0.00000 0.01380 0.01373 -2.88498 D27 0.10644 -0.00034 0.00000 -0.00479 -0.00470 0.10174 D28 1.91237 -0.00005 0.00000 0.01434 0.01453 1.92690 D29 0.01829 -0.00003 0.00000 0.00177 0.00180 0.02009 D30 -3.12591 -0.00002 0.00000 0.00293 0.00294 -3.12296 D31 -3.13414 0.00002 0.00000 0.00099 0.00102 -3.13312 D32 0.00486 0.00003 0.00000 0.00215 0.00216 0.00702 D33 0.00468 -0.00003 0.00000 -0.00148 -0.00148 0.00321 D34 -3.13694 0.00001 0.00000 -0.00209 -0.00211 -3.13904 D35 -3.13441 -0.00004 0.00000 -0.00260 -0.00258 -3.13699 D36 0.00716 0.00000 0.00000 -0.00321 -0.00321 0.00395 D37 1.08151 -0.00078 0.00000 -0.07971 -0.08003 1.00149 D38 -1.07728 -0.00054 0.00000 -0.07854 -0.07865 -1.15593 D39 -3.04295 -0.00054 0.00000 -0.07638 -0.07641 -3.11936 D40 -0.81348 -0.00005 0.00000 -0.05996 -0.05976 -0.87323 D41 -3.08754 -0.00013 0.00000 -0.07331 -0.07315 3.12249 D42 1.33713 -0.00039 0.00000 -0.06588 -0.06577 1.27136 D43 -0.93692 -0.00046 0.00000 -0.07922 -0.07917 -1.01610 D44 -3.00515 -0.00021 0.00000 -0.06408 -0.06401 -3.06916 D45 1.00398 -0.00029 0.00000 -0.07743 -0.07741 0.92657 D46 -0.15362 -0.00015 0.00000 0.07914 0.07943 -0.07418 D47 1.72511 -0.00011 0.00000 0.08021 0.08001 1.80513 Item Value Threshold Converged? Maximum Force 0.004172 0.000450 NO RMS Force 0.000675 0.000300 NO Maximum Displacement 0.134917 0.001800 NO RMS Displacement 0.024194 0.001200 NO Predicted change in Energy=-2.111413D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.600469 -1.545661 0.120480 2 6 0 0.582438 -0.618931 0.611508 3 6 0 0.876376 0.808379 0.532350 4 6 0 2.154930 1.217432 -0.039638 5 6 0 3.067638 0.311301 -0.461933 6 6 0 2.780366 -1.105758 -0.376462 7 1 0 1.375056 -2.609130 0.189281 8 1 0 2.348572 2.288894 -0.102621 9 1 0 4.028598 0.612286 -0.873038 10 1 0 3.545869 -1.798739 -0.726095 11 6 0 -0.079100 1.742009 0.836992 12 1 0 -0.941610 1.544727 1.463048 13 1 0 0.036836 2.789309 0.583662 14 6 0 -0.651968 -1.079626 0.990802 15 1 0 -1.311935 -0.528422 1.652371 16 1 0 -0.899187 -2.133399 0.968331 17 8 0 -1.403016 1.183163 -0.666545 18 16 0 -1.919558 -0.171631 -0.768579 19 8 0 -3.209369 -0.664426 -0.404794 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461617 0.000000 3 C 2.497089 1.459410 0.000000 4 C 2.822721 2.503788 1.459177 0.000000 5 C 2.437231 2.862486 2.457095 1.353677 0.000000 6 C 1.353743 2.458449 2.848690 2.429369 1.448408 7 H 1.089271 2.183441 3.470699 3.911929 3.437707 8 H 3.913214 3.476299 2.182309 1.090639 2.134722 9 H 3.397002 3.949151 3.456888 2.138081 1.087678 10 H 2.136660 3.458764 3.937885 3.391640 2.179622 11 C 3.760734 2.462217 1.370185 2.456533 3.692708 12 H 4.220801 2.780155 2.171056 3.457420 4.615297 13 H 4.631571 3.451747 2.152102 2.710281 4.052105 14 C 2.459293 1.371081 2.471958 3.770539 4.228544 15 H 3.444353 2.163386 2.798248 4.234390 4.935187 16 H 2.704176 2.148523 3.463634 4.644535 4.874209 17 O 4.133620 2.970352 2.602583 3.612917 4.559469 18 S 3.881878 2.892180 3.235751 4.366041 5.019899 19 O 4.918031 3.925907 4.443051 5.696529 6.352647 6 7 8 9 10 6 C 0.000000 7 H 2.134265 0.000000 8 H 3.432943 5.002358 0.000000 9 H 2.180905 4.306661 2.495405 0.000000 10 H 1.090165 2.491400 4.304762 2.463262 0.000000 11 C 4.214118 4.633197 2.659990 4.590606 5.302880 12 H 4.925644 4.923816 3.718925 5.570433 6.009041 13 H 4.860076 5.575797 2.462828 4.774470 5.922749 14 C 3.694727 2.662827 4.641739 5.314524 4.592025 15 H 4.603955 3.699987 4.941313 6.016660 5.555993 16 H 4.050138 2.450597 5.590309 5.934012 4.768815 17 O 4.777446 4.778244 3.951590 5.465435 5.778127 18 S 4.807872 4.208727 4.971380 6.000500 5.702646 19 O 6.006039 5.015153 6.301120 7.364606 6.857342 11 12 13 14 15 11 C 0.000000 12 H 1.083878 0.000000 13 H 1.083722 1.810984 0.000000 14 C 2.883307 2.682189 3.950806 0.000000 15 H 2.709167 2.114457 3.737467 1.084922 0.000000 16 H 3.963405 3.711490 5.025651 1.082617 1.792825 17 O 2.079828 2.208799 2.493170 2.903633 2.883607 18 S 3.102767 2.980340 3.797789 2.350885 2.521409 19 O 4.139027 3.675856 4.841815 2.942852 2.801907 16 17 18 19 16 H 0.000000 17 O 3.731789 0.000000 18 S 2.811858 1.453511 0.000000 19 O 3.062727 2.597115 1.427865 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.566126 -1.555176 0.119561 2 6 0 0.584631 -0.607816 0.644444 3 6 0 0.885060 0.814464 0.515049 4 6 0 2.132791 1.198154 -0.136983 5 6 0 3.013145 0.273969 -0.587871 6 6 0 2.719807 -1.137977 -0.452791 7 1 0 1.336437 -2.614608 0.226131 8 1 0 2.331149 2.266008 -0.236163 9 1 0 3.951940 0.556332 -1.059019 10 1 0 3.458965 -1.846014 -0.828009 11 6 0 -0.044365 1.763793 0.850234 12 1 0 -0.871999 1.589197 1.527973 13 1 0 0.065556 2.803776 0.565969 14 6 0 -0.630229 -1.048036 1.102902 15 1 0 -1.247678 -0.475438 1.786967 16 1 0 -0.886724 -2.099701 1.119356 17 8 0 -1.454847 1.182376 -0.563337 18 16 0 -1.987094 -0.169565 -0.604102 19 8 0 -3.258395 -0.641721 -0.157268 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0150516 0.6900482 0.5914961 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.3065288190 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\mg5715\Desktop\computational lab\exercise 3\exo_1\TS_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.002643 -0.000842 -0.000150 Ang= 0.32 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.372394989120E-02 A.U. after 16 cycles NFock= 15 Conv=0.84D-08 -V/T= 0.9999 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 -0.000435952 -0.000066727 0.000187129 2 6 0.000507040 -0.000017496 -0.000245768 3 6 0.000212022 0.000188270 -0.000028896 4 6 -0.000393064 0.000224880 0.000148863 5 6 0.000253849 -0.000377692 -0.000078143 6 6 0.000389170 0.000245622 -0.000157311 7 1 0.000002473 -0.000007094 0.000014193 8 1 -0.000009313 0.000008037 -0.000015657 9 1 -0.000003084 -0.000001634 -0.000022723 10 1 0.000006337 -0.000000186 -0.000000779 11 6 0.000091473 0.000009756 0.000117458 12 1 -0.000008036 0.000031175 -0.000014860 13 1 0.000024980 0.000008553 0.000004316 14 6 -0.000406654 -0.000263802 0.000183308 15 1 0.000003775 0.000058284 0.000056699 16 1 -0.000062970 -0.000025392 0.000039798 17 8 -0.000162236 0.000074663 0.000006970 18 16 0.000042280 -0.000034900 -0.000165067 19 8 -0.000052089 -0.000054318 -0.000029529 ------------------------------------------------------------------- Cartesian Forces: Max 0.000507040 RMS 0.000171734 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000553661 RMS 0.000089768 Search for a saddle point. Step number 14 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 9 10 11 12 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02654 0.00271 0.00616 0.01015 0.01182 Eigenvalues --- 0.01259 0.01446 0.01866 0.02001 0.02176 Eigenvalues --- 0.02508 0.02554 0.02840 0.03033 0.03688 Eigenvalues --- 0.04197 0.04837 0.05034 0.06371 0.06998 Eigenvalues --- 0.07251 0.09748 0.10137 0.10171 0.10951 Eigenvalues --- 0.11069 0.11156 0.12253 0.13573 0.15083 Eigenvalues --- 0.15485 0.15572 0.16593 0.25336 0.25619 Eigenvalues --- 0.26173 0.26238 0.26689 0.27117 0.27627 Eigenvalues --- 0.28036 0.28977 0.31796 0.40626 0.42111 Eigenvalues --- 0.47210 0.48399 0.51860 0.53729 0.57977 Eigenvalues --- 0.68836 Eigenvectors required to have negative eigenvalues: R15 R18 D16 D13 R19 1 -0.77186 -0.33980 -0.19210 -0.17599 0.17277 A29 D24 D27 R7 A30 1 0.12668 -0.12662 -0.12308 0.11049 0.09052 RFO step: Lambda0=1.017673250D-07 Lambda=-1.15584612D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00709244 RMS(Int)= 0.00004347 Iteration 2 RMS(Cart)= 0.00005366 RMS(Int)= 0.00001072 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001072 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76206 -0.00010 0.00000 -0.00185 -0.00185 2.76020 R2 2.55820 0.00041 0.00000 0.00195 0.00195 2.56016 R3 2.05842 0.00001 0.00000 -0.00006 -0.00006 2.05837 R4 2.75789 0.00017 0.00000 0.00046 0.00046 2.75835 R5 2.59097 0.00055 0.00000 0.00261 0.00261 2.59358 R6 2.75744 -0.00012 0.00000 -0.00172 -0.00172 2.75572 R7 2.58927 0.00003 0.00000 0.00114 0.00114 2.59042 R8 2.55808 0.00040 0.00000 0.00190 0.00190 2.55998 R9 2.06101 0.00001 0.00000 -0.00001 -0.00001 2.06100 R10 2.73709 -0.00013 0.00000 -0.00153 -0.00152 2.73557 R11 2.05541 0.00001 0.00000 -0.00001 -0.00001 2.05541 R12 2.06011 0.00000 0.00000 -0.00004 -0.00004 2.06007 R13 2.04823 -0.00001 0.00000 0.00010 0.00010 2.04833 R14 2.04794 0.00001 0.00000 0.00003 0.00003 2.04796 R15 3.93031 0.00015 0.00000 -0.00677 -0.00677 3.92354 R16 2.05021 0.00006 0.00000 0.00038 0.00038 2.05059 R17 2.04585 0.00004 0.00000 0.00003 0.00003 2.04588 R18 4.44253 0.00012 0.00000 -0.00054 -0.00054 4.44198 R19 2.74674 0.00012 0.00000 0.00178 0.00177 2.74851 R20 2.69827 0.00006 0.00000 -0.00006 -0.00006 2.69821 A1 2.12275 -0.00001 0.00000 -0.00047 -0.00047 2.12228 A2 2.04168 0.00000 0.00000 0.00079 0.00079 2.04247 A3 2.11859 0.00001 0.00000 -0.00032 -0.00032 2.11827 A4 2.05059 0.00003 0.00000 0.00072 0.00072 2.05131 A5 2.10246 -0.00001 0.00000 0.00102 0.00104 2.10350 A6 2.12346 -0.00002 0.00000 -0.00165 -0.00167 2.12179 A7 2.06225 0.00003 0.00000 -0.00007 -0.00007 2.06217 A8 2.11051 -0.00002 0.00000 -0.00061 -0.00063 2.10989 A9 2.10268 0.00000 0.00000 0.00073 0.00074 2.10342 A10 2.12400 0.00000 0.00000 -0.00022 -0.00023 2.12378 A11 2.04161 0.00000 0.00000 0.00076 0.00076 2.04237 A12 2.11752 0.00000 0.00000 -0.00053 -0.00053 2.11699 A13 2.09759 -0.00002 0.00000 0.00010 0.00010 2.09769 A14 2.12747 0.00001 0.00000 -0.00065 -0.00065 2.12683 A15 2.05812 0.00000 0.00000 0.00054 0.00054 2.05867 A16 2.10883 -0.00003 0.00000 -0.00009 -0.00009 2.10873 A17 2.12138 0.00002 0.00000 -0.00055 -0.00055 2.12083 A18 2.05298 0.00001 0.00000 0.00064 0.00064 2.05362 A19 2.16435 0.00004 0.00000 -0.00009 -0.00010 2.16426 A20 2.13166 -0.00003 0.00000 -0.00040 -0.00039 2.13127 A21 1.67103 0.00001 0.00000 0.00225 0.00223 1.67327 A22 1.97801 -0.00001 0.00000 0.00012 0.00012 1.97813 A23 1.43247 -0.00002 0.00000 -0.00025 -0.00025 1.43222 A24 1.73025 0.00002 0.00000 0.00033 0.00034 1.73059 A25 2.14796 -0.00002 0.00000 -0.00179 -0.00179 2.14616 A26 2.12575 0.00004 0.00000 0.00088 0.00089 2.12664 A27 1.71998 -0.00007 0.00000 -0.00196 -0.00198 1.71800 A28 1.94794 -0.00001 0.00000 0.00040 0.00040 1.94834 A29 1.50287 0.00005 0.00000 0.00141 0.00142 1.50429 A30 1.81037 0.00001 0.00000 0.00193 0.00195 1.81231 A31 2.12635 0.00007 0.00000 0.00257 0.00251 2.12886 A32 1.68691 -0.00001 0.00000 -0.00182 -0.00188 1.68503 A33 1.73462 -0.00002 0.00000 0.00073 0.00075 1.73537 A34 2.24569 0.00001 0.00000 0.00193 0.00195 2.24764 D1 0.01284 -0.00001 0.00000 -0.00475 -0.00475 0.00809 D2 3.03256 -0.00001 0.00000 -0.00403 -0.00403 3.02852 D3 3.13507 -0.00001 0.00000 -0.00491 -0.00491 3.13016 D4 -0.12840 -0.00001 0.00000 -0.00419 -0.00419 -0.13259 D5 -0.01980 0.00000 0.00000 0.00034 0.00034 -0.01946 D6 3.12248 0.00000 0.00000 0.00044 0.00044 3.12292 D7 -3.14118 0.00000 0.00000 0.00049 0.00049 -3.14068 D8 0.00110 0.00000 0.00000 0.00060 0.00060 0.00170 D9 0.00951 0.00003 0.00000 0.00617 0.00617 0.01568 D10 3.01827 0.00002 0.00000 0.00660 0.00660 3.02486 D11 -3.00865 0.00002 0.00000 0.00525 0.00525 -3.00341 D12 0.00010 0.00002 0.00000 0.00567 0.00567 0.00578 D13 2.77389 0.00000 0.00000 -0.00127 -0.00127 2.77262 D14 0.03320 -0.00001 0.00000 0.00021 0.00021 0.03341 D15 -1.92253 0.00001 0.00000 -0.00114 -0.00114 -1.92368 D16 -0.49475 0.00000 0.00000 -0.00035 -0.00035 -0.49510 D17 3.04774 0.00000 0.00000 0.00113 0.00113 3.04887 D18 1.09201 0.00002 0.00000 -0.00021 -0.00022 1.09179 D19 -0.02606 -0.00002 0.00000 -0.00348 -0.00348 -0.02954 D20 3.12666 -0.00002 0.00000 -0.00395 -0.00395 3.12272 D21 -3.03544 -0.00001 0.00000 -0.00380 -0.00379 -3.03924 D22 0.11728 -0.00001 0.00000 -0.00427 -0.00426 0.11302 D23 0.39252 0.00000 0.00000 -0.00064 -0.00064 0.39187 D24 -2.90395 0.00000 0.00000 -0.00365 -0.00364 -2.90759 D25 -1.07879 0.00002 0.00000 -0.00184 -0.00183 -1.08062 D26 -2.88498 0.00000 0.00000 -0.00027 -0.00027 -2.88525 D27 0.10174 -0.00001 0.00000 -0.00327 -0.00327 0.09847 D28 1.92690 0.00001 0.00000 -0.00146 -0.00146 1.92544 D29 0.02009 0.00000 0.00000 -0.00100 -0.00099 0.01909 D30 -3.12296 0.00000 0.00000 -0.00177 -0.00177 -3.12473 D31 -3.13312 0.00000 0.00000 -0.00050 -0.00050 -3.13362 D32 0.00702 -0.00001 0.00000 -0.00128 -0.00128 0.00574 D33 0.00321 0.00001 0.00000 0.00267 0.00267 0.00587 D34 -3.13904 0.00000 0.00000 0.00256 0.00256 -3.13648 D35 -3.13699 0.00002 0.00000 0.00342 0.00342 -3.13357 D36 0.00395 0.00001 0.00000 0.00331 0.00331 0.00726 D37 1.00149 0.00001 0.00000 -0.01523 -0.01524 0.98625 D38 -1.15593 -0.00002 0.00000 -0.01490 -0.01491 -1.17084 D39 -3.11936 -0.00001 0.00000 -0.01497 -0.01498 -3.13434 D40 -0.87323 -0.00003 0.00000 -0.01412 -0.01411 -0.88734 D41 3.12249 -0.00003 0.00000 -0.01580 -0.01579 3.10671 D42 1.27136 -0.00005 0.00000 -0.01577 -0.01576 1.25560 D43 -1.01610 -0.00004 0.00000 -0.01744 -0.01744 -1.03354 D44 -3.06916 -0.00005 0.00000 -0.01498 -0.01497 -3.08413 D45 0.92657 -0.00004 0.00000 -0.01665 -0.01665 0.90992 D46 -0.07418 0.00009 0.00000 0.01783 0.01784 -0.05634 D47 1.80513 0.00006 0.00000 0.01794 0.01793 1.82306 Item Value Threshold Converged? Maximum Force 0.000554 0.000450 NO RMS Force 0.000090 0.000300 YES Maximum Displacement 0.039016 0.001800 NO RMS Displacement 0.007103 0.001200 NO Predicted change in Energy=-5.749527D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.600856 -1.546372 0.124427 2 6 0 0.582912 -0.619277 0.612015 3 6 0 0.876887 0.808260 0.532598 4 6 0 2.152569 1.217049 -0.043652 5 6 0 3.065568 0.309981 -0.466526 6 6 0 2.780605 -1.106380 -0.375591 7 1 0 1.377466 -2.609938 0.197700 8 1 0 2.345400 2.288413 -0.110577 9 1 0 4.024255 0.611479 -0.882525 10 1 0 3.546344 -1.800060 -0.723247 11 6 0 -0.078065 1.741676 0.842223 12 1 0 -0.938172 1.543252 1.471309 13 1 0 0.038277 2.789715 0.592100 14 6 0 -0.653935 -1.078214 0.990493 15 1 0 -1.312609 -0.524011 1.651175 16 1 0 -0.903269 -2.131543 0.969988 17 8 0 -1.407112 1.190376 -0.654607 18 16 0 -1.913882 -0.167804 -0.772741 19 8 0 -3.202688 -0.674824 -0.425441 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.460636 0.000000 3 C 2.497004 1.459654 0.000000 4 C 2.822966 2.503161 1.458265 0.000000 5 C 2.437345 2.861879 2.457001 1.354682 0.000000 6 C 1.354776 2.458147 2.848648 2.429596 1.447602 7 H 1.089240 2.183050 3.470852 3.912144 3.437559 8 H 3.913458 3.476085 2.181985 1.090635 2.135307 9 H 3.397519 3.948576 3.456475 2.138605 1.087675 10 H 2.137248 3.458193 3.937826 3.392256 2.179294 11 C 3.761019 2.462516 1.370790 2.456773 3.693914 12 H 4.219780 2.780039 2.171597 3.457484 4.615853 13 H 4.632713 3.452282 2.152434 2.710662 4.053919 14 C 2.460351 1.372465 2.472219 3.770166 4.229030 15 H 3.444483 2.163777 2.796436 4.232161 4.934433 16 H 2.707036 2.150309 3.464492 4.645286 4.876092 17 O 4.140599 2.973108 2.602330 3.611829 4.562383 18 S 3.880560 2.890563 3.231872 4.357225 5.011683 19 O 4.912840 3.925579 4.445257 5.692427 6.345279 6 7 8 9 10 6 C 0.000000 7 H 2.134982 0.000000 8 H 3.432821 5.002577 0.000000 9 H 2.180525 4.306960 2.495309 0.000000 10 H 1.090143 2.491601 4.305025 2.463592 0.000000 11 C 4.215031 4.633630 2.660814 4.591418 5.303859 12 H 4.925535 4.922729 3.720145 5.570854 6.008718 13 H 4.861722 5.577207 2.463305 4.775693 5.924753 14 C 3.696355 2.664825 4.641395 5.314953 4.593507 15 H 4.604491 3.701377 4.939082 6.015903 5.556582 16 H 4.053698 2.455004 5.590840 5.936032 4.772419 17 O 4.784340 4.787765 3.947531 5.466883 5.786548 18 S 4.803838 4.211740 4.961144 5.990059 5.699190 19 O 5.999043 5.011066 6.297714 7.354740 6.848669 11 12 13 14 15 11 C 0.000000 12 H 1.083931 0.000000 13 H 1.083736 1.811113 0.000000 14 C 2.881908 2.680310 3.949526 0.000000 15 H 2.704041 2.108585 3.731931 1.085124 0.000000 16 H 3.962210 3.708997 5.024748 1.082631 1.793247 17 O 2.076246 2.205435 2.490244 2.901746 2.874836 18 S 3.102329 2.985880 3.797451 2.350597 2.522653 19 O 4.148460 3.693989 4.852039 2.943422 2.812023 16 17 18 19 16 H 0.000000 17 O 3.732065 0.000000 18 S 2.813310 1.454450 0.000000 19 O 3.058852 2.599150 1.427834 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.566424 -1.555306 0.126414 2 6 0 0.585226 -0.606742 0.646929 3 6 0 0.885125 0.815540 0.513645 4 6 0 2.128810 1.197735 -0.144922 5 6 0 3.009097 0.271809 -0.595386 6 6 0 2.718942 -1.139088 -0.451413 7 1 0 1.339436 -2.614556 0.240041 8 1 0 2.325713 2.265223 -0.250674 9 1 0 3.944672 0.553761 -1.073133 10 1 0 3.458162 -1.848429 -0.823973 11 6 0 -0.043329 1.765287 0.852789 12 1 0 -0.867493 1.590928 1.534888 13 1 0 0.066541 2.805467 0.569174 14 6 0 -0.631401 -1.044487 1.107207 15 1 0 -1.246879 -0.467534 1.789708 16 1 0 -0.889582 -2.095668 1.128455 17 8 0 -1.460120 1.188027 -0.550875 18 16 0 -1.983239 -0.168035 -0.604421 19 8 0 -3.253894 -0.654168 -0.171041 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0093196 0.6910201 0.5921010 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.3040430208 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\mg5715\Desktop\computational lab\exercise 3\exo_1\TS_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000365 -0.000043 -0.000231 Ang= 0.05 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.372539661714E-02 A.U. after 15 cycles NFock= 14 Conv=0.62D-08 -V/T= 0.9999 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 0.000509578 0.000065220 -0.000243116 2 6 -0.000708076 0.000083087 0.000254844 3 6 -0.000280301 -0.000159315 0.000182722 4 6 0.000449385 -0.000257447 -0.000229639 5 6 -0.000270483 0.000470955 0.000113163 6 6 -0.000463964 -0.000298768 0.000184786 7 1 -0.000004552 0.000010204 -0.000017601 8 1 0.000002814 -0.000007698 -0.000004796 9 1 0.000002396 0.000002525 0.000034323 10 1 -0.000001468 -0.000004033 0.000008034 11 6 0.000126358 -0.000133238 -0.000017502 12 1 0.000028075 0.000007912 0.000064486 13 1 -0.000031627 -0.000010105 -0.000092642 14 6 0.000503935 0.000244957 -0.000250204 15 1 0.000026606 -0.000056066 -0.000046017 16 1 0.000035489 0.000085448 -0.000030133 17 8 -0.000144001 -0.000359858 -0.000071599 18 16 0.000190783 0.000268251 0.000162284 19 8 0.000029055 0.000047969 -0.000001393 ------------------------------------------------------------------- Cartesian Forces: Max 0.000708076 RMS 0.000219117 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000687227 RMS 0.000114923 Search for a saddle point. Step number 15 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 9 10 11 12 13 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02455 0.00085 0.00573 0.01009 0.01183 Eigenvalues --- 0.01260 0.01460 0.01890 0.02007 0.02182 Eigenvalues --- 0.02504 0.02557 0.02840 0.03034 0.03694 Eigenvalues --- 0.04191 0.04846 0.05032 0.06371 0.06999 Eigenvalues --- 0.07242 0.09756 0.10149 0.10208 0.10952 Eigenvalues --- 0.11071 0.11158 0.12220 0.13576 0.15083 Eigenvalues --- 0.15485 0.15575 0.16600 0.25336 0.25619 Eigenvalues --- 0.26184 0.26239 0.26739 0.27121 0.27637 Eigenvalues --- 0.28036 0.29218 0.32136 0.40695 0.42378 Eigenvalues --- 0.47219 0.48403 0.52020 0.53777 0.57977 Eigenvalues --- 0.69016 Eigenvectors required to have negative eigenvalues: R15 R18 D16 D13 R19 1 -0.75524 -0.34990 -0.20352 -0.18584 0.16167 A29 D27 D24 D38 R7 1 0.12752 -0.11326 -0.10828 0.10750 0.10662 RFO step: Lambda0=8.035967952D-07 Lambda=-6.97758693D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00362044 RMS(Int)= 0.00001300 Iteration 2 RMS(Cart)= 0.00001499 RMS(Int)= 0.00000374 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000374 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76020 0.00013 0.00000 0.00123 0.00122 2.76143 R2 2.56016 -0.00047 0.00000 -0.00162 -0.00162 2.55854 R3 2.05837 -0.00001 0.00000 0.00001 0.00001 2.05838 R4 2.75835 -0.00022 0.00000 -0.00187 -0.00187 2.75648 R5 2.59358 -0.00069 0.00000 -0.00159 -0.00159 2.59199 R6 2.75572 0.00016 0.00000 0.00098 0.00098 2.75670 R7 2.59042 -0.00019 0.00000 0.00035 0.00035 2.59077 R8 2.55998 -0.00047 0.00000 -0.00151 -0.00151 2.55847 R9 2.06100 -0.00001 0.00000 0.00000 0.00000 2.06100 R10 2.73557 0.00017 0.00000 0.00109 0.00110 2.73667 R11 2.05541 -0.00001 0.00000 -0.00005 -0.00005 2.05536 R12 2.06007 0.00000 0.00000 0.00006 0.00006 2.06013 R13 2.04833 0.00001 0.00000 0.00013 0.00013 2.04846 R14 2.04796 0.00001 0.00000 0.00026 0.00026 2.04822 R15 3.92354 0.00000 0.00000 -0.01075 -0.01075 3.91278 R16 2.05059 -0.00007 0.00000 0.00005 0.00005 2.05064 R17 2.04588 -0.00009 0.00000 0.00008 0.00008 2.04595 R18 4.44198 -0.00014 0.00000 -0.00256 -0.00256 4.43943 R19 2.74851 -0.00042 0.00000 -0.00119 -0.00119 2.74732 R20 2.69821 -0.00004 0.00000 0.00000 0.00000 2.69821 A1 2.12228 0.00001 0.00000 0.00010 0.00010 2.12237 A2 2.04247 -0.00001 0.00000 -0.00045 -0.00045 2.04201 A3 2.11827 -0.00001 0.00000 0.00036 0.00036 2.11863 A4 2.05131 -0.00005 0.00000 -0.00027 -0.00027 2.05103 A5 2.10350 -0.00001 0.00000 -0.00021 -0.00020 2.10330 A6 2.12179 0.00006 0.00000 0.00028 0.00027 2.12206 A7 2.06217 -0.00001 0.00000 0.00029 0.00029 2.06247 A8 2.10989 0.00000 0.00000 0.00029 0.00028 2.11017 A9 2.10342 0.00001 0.00000 -0.00063 -0.00062 2.10279 A10 2.12378 0.00000 0.00000 0.00000 -0.00001 2.12377 A11 2.04237 0.00001 0.00000 -0.00033 -0.00033 2.04204 A12 2.11699 0.00000 0.00000 0.00032 0.00032 2.11731 A13 2.09769 0.00001 0.00000 -0.00021 -0.00021 2.09748 A14 2.12683 -0.00001 0.00000 0.00050 0.00050 2.12732 A15 2.05867 0.00000 0.00000 -0.00029 -0.00029 2.05838 A16 2.10873 0.00004 0.00000 0.00006 0.00006 2.10879 A17 2.12083 -0.00002 0.00000 0.00036 0.00036 2.12119 A18 2.05362 -0.00001 0.00000 -0.00042 -0.00042 2.05320 A19 2.16426 -0.00002 0.00000 0.00002 0.00001 2.16427 A20 2.13127 0.00001 0.00000 -0.00099 -0.00099 2.13028 A21 1.67327 -0.00003 0.00000 0.00417 0.00416 1.67743 A22 1.97813 0.00001 0.00000 0.00055 0.00055 1.97868 A23 1.43222 0.00006 0.00000 0.00248 0.00248 1.43470 A24 1.73059 -0.00005 0.00000 -0.00407 -0.00407 1.72652 A25 2.14616 0.00001 0.00000 -0.00017 -0.00018 2.14599 A26 2.12664 -0.00001 0.00000 -0.00011 -0.00011 2.12653 A27 1.71800 0.00004 0.00000 -0.00019 -0.00019 1.71781 A28 1.94834 0.00000 0.00000 -0.00130 -0.00131 1.94703 A29 1.50429 -0.00001 0.00000 0.00364 0.00364 1.50793 A30 1.81231 -0.00003 0.00000 0.00095 0.00095 1.81326 A31 2.12886 -0.00005 0.00000 0.00217 0.00215 2.13101 A32 1.68503 0.00001 0.00000 -0.00054 -0.00055 1.68448 A33 1.73537 0.00003 0.00000 0.00100 0.00100 1.73637 A34 2.24764 -0.00002 0.00000 0.00013 0.00013 2.24778 D1 0.00809 0.00001 0.00000 0.00452 0.00452 0.01261 D2 3.02852 0.00001 0.00000 0.00271 0.00271 3.03123 D3 3.13016 0.00001 0.00000 0.00479 0.00479 3.13495 D4 -0.13259 0.00000 0.00000 0.00297 0.00297 -0.12962 D5 -0.01946 -0.00001 0.00000 -0.00193 -0.00193 -0.02139 D6 3.12292 -0.00001 0.00000 -0.00137 -0.00137 3.12156 D7 -3.14068 -0.00001 0.00000 -0.00220 -0.00220 3.14030 D8 0.00170 -0.00001 0.00000 -0.00164 -0.00164 0.00006 D9 0.01568 0.00000 0.00000 -0.00335 -0.00335 0.01233 D10 3.02486 -0.00002 0.00000 -0.00379 -0.00379 3.02107 D11 -3.00341 0.00001 0.00000 -0.00148 -0.00148 -3.00488 D12 0.00578 -0.00001 0.00000 -0.00192 -0.00192 0.00386 D13 2.77262 0.00001 0.00000 -0.00295 -0.00295 2.76967 D14 0.03341 0.00000 0.00000 0.00227 0.00227 0.03567 D15 -1.92368 0.00002 0.00000 0.00127 0.00127 -1.92240 D16 -0.49510 -0.00001 0.00000 -0.00488 -0.00488 -0.49998 D17 3.04887 -0.00001 0.00000 0.00034 0.00034 3.04921 D18 1.09179 0.00000 0.00000 -0.00066 -0.00066 1.09113 D19 -0.02954 -0.00001 0.00000 -0.00035 -0.00035 -0.02989 D20 3.12272 0.00000 0.00000 0.00095 0.00095 3.12366 D21 -3.03924 0.00000 0.00000 0.00002 0.00002 -3.03921 D22 0.11302 0.00002 0.00000 0.00132 0.00132 0.11434 D23 0.39187 0.00005 0.00000 0.00976 0.00976 0.40164 D24 -2.90759 0.00007 0.00000 0.00637 0.00637 -2.90122 D25 -1.08062 0.00000 0.00000 0.00398 0.00398 -1.07664 D26 -2.88525 0.00003 0.00000 0.00938 0.00938 -2.87587 D27 0.09847 0.00005 0.00000 0.00599 0.00599 0.10446 D28 1.92544 -0.00002 0.00000 0.00360 0.00360 1.92904 D29 0.01909 0.00002 0.00000 0.00307 0.00307 0.02216 D30 -3.12473 0.00002 0.00000 0.00331 0.00331 -3.12143 D31 -3.13362 0.00001 0.00000 0.00172 0.00172 -3.13190 D32 0.00574 0.00001 0.00000 0.00195 0.00195 0.00769 D33 0.00587 -0.00001 0.00000 -0.00198 -0.00198 0.00390 D34 -3.13648 0.00000 0.00000 -0.00252 -0.00252 -3.13900 D35 -3.13357 -0.00001 0.00000 -0.00220 -0.00220 -3.13577 D36 0.00726 -0.00001 0.00000 -0.00274 -0.00274 0.00452 D37 0.98625 -0.00003 0.00000 -0.00993 -0.00993 0.97632 D38 -1.17084 -0.00002 0.00000 -0.00961 -0.00962 -1.18047 D39 -3.13434 -0.00004 0.00000 -0.01081 -0.01081 3.13803 D40 -0.88734 0.00001 0.00000 -0.00491 -0.00491 -0.89225 D41 3.10671 0.00002 0.00000 -0.00517 -0.00517 3.10153 D42 1.25560 0.00002 0.00000 -0.00460 -0.00460 1.25100 D43 -1.03354 0.00003 0.00000 -0.00486 -0.00486 -1.03840 D44 -3.08413 0.00002 0.00000 -0.00506 -0.00505 -3.08918 D45 0.90992 0.00003 0.00000 -0.00532 -0.00531 0.90460 D46 -0.05634 -0.00005 0.00000 0.00818 0.00818 -0.04816 D47 1.82306 0.00000 0.00000 0.00908 0.00908 1.83214 Item Value Threshold Converged? Maximum Force 0.000687 0.000450 NO RMS Force 0.000115 0.000300 YES Maximum Displacement 0.018010 0.001800 NO RMS Displacement 0.003621 0.001200 NO Predicted change in Energy=-3.086034D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.599877 -1.546169 0.121851 2 6 0 0.582482 -0.618728 0.611863 3 6 0 0.876383 0.807776 0.531779 4 6 0 2.153083 1.216664 -0.043460 5 6 0 3.066409 0.310081 -0.464111 6 6 0 2.779934 -1.106721 -0.375591 7 1 0 1.374325 -2.609529 0.191521 8 1 0 2.345793 2.288084 -0.109838 9 1 0 4.026837 0.610964 -0.876457 10 1 0 3.545606 -1.800240 -0.723808 11 6 0 -0.078929 1.741857 0.839092 12 1 0 -0.935504 1.546658 1.474093 13 1 0 0.036462 2.788595 0.582570 14 6 0 -0.653422 -1.077435 0.990649 15 1 0 -1.310039 -0.524966 1.654863 16 1 0 -0.902403 -2.130903 0.970852 17 8 0 -1.411149 1.191884 -0.647486 18 16 0 -1.913157 -0.166924 -0.770881 19 8 0 -3.201181 -0.679171 -0.428383 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461284 0.000000 3 C 2.496506 1.458665 0.000000 4 C 2.822519 2.502979 1.458785 0.000000 5 C 2.437156 2.861870 2.456768 1.353885 0.000000 6 C 1.353919 2.458047 2.848179 2.429274 1.448182 7 H 1.089248 2.183343 3.470114 3.911704 3.437604 8 H 3.913000 3.475582 2.182235 1.090634 2.134782 9 H 3.397054 3.948522 3.456476 2.138156 1.087650 10 H 2.136714 3.458336 3.937384 3.391711 2.179570 11 C 3.760844 2.462004 1.370974 2.456950 3.693436 12 H 4.221647 2.781478 2.171828 3.457055 4.615307 13 H 4.631060 3.450920 2.152137 2.709791 4.052056 14 C 2.460057 1.371623 2.470806 3.769449 4.228317 15 H 3.443922 2.162932 2.796061 4.232114 4.933624 16 H 2.706312 2.149519 3.463048 4.644463 4.875345 17 O 4.141871 2.973018 2.602116 3.615137 4.567245 18 S 3.878234 2.888653 3.229318 4.356348 5.011758 19 O 4.909644 3.924522 4.445160 5.693022 6.345280 6 7 8 9 10 6 C 0.000000 7 H 2.134428 0.000000 8 H 3.432754 5.002117 0.000000 9 H 2.180843 4.306736 2.495264 0.000000 10 H 1.090173 2.491432 4.304753 2.463492 0.000000 11 C 4.214611 4.633126 2.660471 4.591224 5.303429 12 H 4.926076 4.924854 3.718260 5.570048 6.009396 13 H 4.859856 5.575172 2.462306 4.774299 5.922679 14 C 3.695321 2.664146 4.640374 5.314283 4.592781 15 H 4.603158 3.700349 4.938879 6.014995 5.555329 16 H 4.052341 2.453555 5.589822 5.935301 4.771372 17 O 4.787764 4.786808 3.950358 5.473718 5.790341 18 S 4.802559 4.207145 4.960110 5.991643 5.698072 19 O 5.996609 5.004580 6.298809 7.355914 6.845671 11 12 13 14 15 11 C 0.000000 12 H 1.083997 0.000000 13 H 1.083872 1.811612 0.000000 14 C 2.881219 2.683124 3.948248 0.000000 15 H 2.705476 2.112955 3.733974 1.085150 0.000000 16 H 3.961533 3.711981 5.023316 1.082672 1.792505 17 O 2.070555 2.202998 2.481553 2.899559 2.873779 18 S 3.098363 2.988658 3.790506 2.349244 2.525110 19 O 4.149257 3.702300 4.850748 2.943356 2.817821 16 17 18 19 16 H 0.000000 17 O 3.730785 0.000000 18 S 2.812912 1.453822 0.000000 19 O 3.057739 2.598666 1.427833 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.565298 -1.555143 0.125133 2 6 0 0.584807 -0.605594 0.647001 3 6 0 0.884720 0.815485 0.511759 4 6 0 2.129592 1.197062 -0.146075 5 6 0 3.010314 0.271173 -0.593359 6 6 0 2.718371 -1.140052 -0.450384 7 1 0 1.335845 -2.614133 0.236269 8 1 0 2.326508 2.264503 -0.252272 9 1 0 3.947912 0.552055 -1.067699 10 1 0 3.457480 -1.849665 -0.822735 11 6 0 -0.044182 1.766241 0.847578 12 1 0 -0.864553 1.595950 1.535358 13 1 0 0.064484 2.804678 0.556683 14 6 0 -0.630952 -1.042568 1.107798 15 1 0 -1.244221 -0.466569 1.793127 16 1 0 -0.888832 -2.093830 1.130711 17 8 0 -1.463422 1.189384 -0.545329 18 16 0 -1.982200 -0.167497 -0.603146 19 8 0 -3.252482 -0.658468 -0.174150 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0107870 0.6913856 0.5920928 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.3471298837 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\mg5715\Desktop\computational lab\exercise 3\exo_1\TS_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000251 0.000003 -0.000047 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.372449646949E-02 A.U. after 15 cycles NFock= 14 Conv=0.24D-08 -V/T= 0.9999 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 -0.000460806 -0.000061360 0.000214492 2 6 0.000508127 -0.000017382 -0.000263524 3 6 0.000369012 0.000124160 -0.000108407 4 6 -0.000434568 0.000232654 0.000182500 5 6 0.000254201 -0.000434979 -0.000104675 6 6 0.000414791 0.000284801 -0.000190604 7 1 0.000004832 -0.000007306 0.000039795 8 1 -0.000007775 0.000007096 0.000002084 9 1 -0.000000410 -0.000007267 -0.000025173 10 1 0.000007029 0.000006486 -0.000005898 11 6 -0.000239500 0.000111598 0.000000829 12 1 -0.000001625 -0.000022915 0.000015876 13 1 -0.000025980 0.000016745 0.000034435 14 6 -0.000571281 -0.000213535 0.000148511 15 1 -0.000071605 0.000020366 -0.000142236 16 1 -0.000020809 0.000039235 -0.000099667 17 8 0.000423633 0.000528898 -0.000029079 18 16 -0.000175787 -0.000608657 0.000308325 19 8 0.000028521 0.000001362 0.000022416 ------------------------------------------------------------------- Cartesian Forces: Max 0.000608657 RMS 0.000231272 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000577255 RMS 0.000118109 Search for a saddle point. Step number 16 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 9 10 11 12 13 14 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03179 0.00202 0.00623 0.01024 0.01181 Eigenvalues --- 0.01278 0.01549 0.01835 0.02021 0.02181 Eigenvalues --- 0.02498 0.02559 0.02838 0.03034 0.03701 Eigenvalues --- 0.04285 0.04865 0.05034 0.06372 0.07000 Eigenvalues --- 0.07242 0.09870 0.10165 0.10334 0.10952 Eigenvalues --- 0.11072 0.11160 0.12312 0.13581 0.15084 Eigenvalues --- 0.15493 0.15581 0.16601 0.25337 0.25619 Eigenvalues --- 0.26195 0.26239 0.26854 0.27138 0.27658 Eigenvalues --- 0.28036 0.29446 0.32587 0.40749 0.42569 Eigenvalues --- 0.47228 0.48405 0.52151 0.53841 0.57977 Eigenvalues --- 0.69270 Eigenvectors required to have negative eigenvalues: R15 R18 D16 D13 R19 1 -0.76461 -0.38461 -0.20065 -0.17737 0.16416 D23 D26 A29 R7 A23 1 0.15784 0.15141 0.13330 0.11111 0.09258 RFO step: Lambda0=3.540662343D-06 Lambda=-1.13455746D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00471312 RMS(Int)= 0.00003267 Iteration 2 RMS(Cart)= 0.00003959 RMS(Int)= 0.00000930 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000930 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76143 -0.00012 0.00000 -0.00011 -0.00011 2.76132 R2 2.55854 0.00044 0.00000 0.00029 0.00029 2.55883 R3 2.05838 0.00001 0.00000 0.00001 0.00001 2.05839 R4 2.75648 0.00021 0.00000 0.00078 0.00079 2.75727 R5 2.59199 0.00058 0.00000 0.00025 0.00025 2.59225 R6 2.75670 -0.00016 0.00000 0.00002 0.00002 2.75672 R7 2.59077 0.00022 0.00000 -0.00056 -0.00056 2.59021 R8 2.55847 0.00043 0.00000 0.00022 0.00022 2.55869 R9 2.06100 0.00001 0.00000 0.00001 0.00001 2.06101 R10 2.73667 -0.00017 0.00000 -0.00015 -0.00014 2.73652 R11 2.05536 0.00001 0.00000 0.00003 0.00003 2.05539 R12 2.06013 0.00000 0.00000 -0.00001 -0.00001 2.06012 R13 2.04846 0.00001 0.00000 -0.00013 -0.00013 2.04833 R14 2.04822 0.00001 0.00000 -0.00014 -0.00014 2.04808 R15 3.91278 -0.00011 0.00000 0.00949 0.00948 3.92226 R16 2.05064 -0.00003 0.00000 -0.00009 -0.00009 2.05055 R17 2.04595 -0.00003 0.00000 -0.00003 -0.00003 2.04593 R18 4.43943 -0.00032 0.00000 -0.00050 -0.00050 4.43893 R19 2.74732 0.00058 0.00000 0.00020 0.00019 2.74752 R20 2.69821 -0.00002 0.00000 0.00029 0.00029 2.69851 A1 2.12237 -0.00001 0.00000 0.00012 0.00012 2.12249 A2 2.04201 -0.00001 0.00000 0.00001 0.00002 2.04203 A3 2.11863 0.00001 0.00000 -0.00014 -0.00014 2.11849 A4 2.05103 0.00003 0.00000 -0.00012 -0.00012 2.05091 A5 2.10330 -0.00002 0.00000 -0.00035 -0.00034 2.10297 A6 2.12206 0.00000 0.00000 0.00057 0.00055 2.12261 A7 2.06247 0.00002 0.00000 -0.00009 -0.00009 2.06238 A8 2.11017 -0.00001 0.00000 -0.00009 -0.00010 2.11007 A9 2.10279 0.00000 0.00000 0.00009 0.00010 2.10289 A10 2.12377 0.00001 0.00000 0.00006 0.00006 2.12383 A11 2.04204 -0.00001 0.00000 -0.00005 -0.00005 2.04199 A12 2.11731 0.00001 0.00000 0.00000 0.00000 2.11731 A13 2.09748 -0.00001 0.00000 0.00006 0.00006 2.09754 A14 2.12732 0.00002 0.00000 -0.00008 -0.00008 2.12724 A15 2.05838 0.00000 0.00000 0.00002 0.00002 2.05840 A16 2.10879 -0.00003 0.00000 0.00000 0.00000 2.10879 A17 2.12119 0.00003 0.00000 -0.00005 -0.00005 2.12114 A18 2.05320 0.00000 0.00000 0.00005 0.00005 2.05325 A19 2.16427 0.00001 0.00000 -0.00001 -0.00002 2.16425 A20 2.13028 0.00000 0.00000 0.00081 0.00082 2.13110 A21 1.67743 -0.00002 0.00000 -0.00459 -0.00461 1.67282 A22 1.97868 -0.00001 0.00000 -0.00038 -0.00038 1.97831 A23 1.43470 0.00001 0.00000 -0.00015 -0.00015 1.43455 A24 1.72652 0.00002 0.00000 0.00224 0.00225 1.72877 A25 2.14599 0.00001 0.00000 0.00075 0.00074 2.14673 A26 2.12653 0.00003 0.00000 -0.00061 -0.00060 2.12594 A27 1.71781 -0.00001 0.00000 0.00180 0.00178 1.71959 A28 1.94703 0.00001 0.00000 0.00043 0.00042 1.94746 A29 1.50793 -0.00008 0.00000 -0.00238 -0.00237 1.50556 A30 1.81326 -0.00005 0.00000 -0.00107 -0.00106 1.81220 A31 2.13101 -0.00003 0.00000 -0.00294 -0.00299 2.12802 A32 1.68448 0.00006 0.00000 0.00165 0.00161 1.68609 A33 1.73637 -0.00005 0.00000 -0.00099 -0.00098 1.73539 A34 2.24778 0.00003 0.00000 -0.00201 -0.00199 2.24579 D1 0.01261 -0.00003 0.00000 -0.00226 -0.00226 0.01035 D2 3.03123 -0.00003 0.00000 -0.00135 -0.00135 3.02988 D3 3.13495 -0.00003 0.00000 -0.00267 -0.00267 3.13228 D4 -0.12962 -0.00003 0.00000 -0.00176 -0.00176 -0.13138 D5 -0.02139 0.00001 0.00000 0.00089 0.00089 -0.02050 D6 3.12156 0.00001 0.00000 0.00036 0.00036 3.12192 D7 3.14030 0.00001 0.00000 0.00132 0.00132 -3.14156 D8 0.00006 0.00001 0.00000 0.00079 0.00079 0.00085 D9 0.01233 0.00003 0.00000 0.00171 0.00172 0.01405 D10 3.02107 0.00003 0.00000 0.00091 0.00090 3.02198 D11 -3.00488 0.00003 0.00000 0.00086 0.00086 -3.00402 D12 0.00386 0.00003 0.00000 0.00005 0.00005 0.00391 D13 2.76967 0.00010 0.00000 0.00010 0.00010 2.76977 D14 0.03567 -0.00006 0.00000 -0.00173 -0.00173 0.03394 D15 -1.92240 -0.00001 0.00000 -0.00147 -0.00147 -1.92387 D16 -0.49998 0.00010 0.00000 0.00100 0.00100 -0.49898 D17 3.04921 -0.00006 0.00000 -0.00083 -0.00084 3.04837 D18 1.09113 -0.00001 0.00000 -0.00057 -0.00057 1.09056 D19 -0.02989 -0.00001 0.00000 0.00016 0.00016 -0.02973 D20 3.12366 -0.00001 0.00000 -0.00071 -0.00072 3.12295 D21 -3.03921 0.00000 0.00000 0.00098 0.00098 -3.03823 D22 0.11434 -0.00001 0.00000 0.00010 0.00011 0.11445 D23 0.40164 0.00000 0.00000 -0.00622 -0.00622 0.39541 D24 -2.90122 0.00000 0.00000 -0.00281 -0.00281 -2.90403 D25 -1.07664 0.00001 0.00000 -0.00298 -0.00297 -1.07961 D26 -2.87587 0.00000 0.00000 -0.00706 -0.00707 -2.88294 D27 0.10446 -0.00001 0.00000 -0.00366 -0.00365 0.10080 D28 1.92904 0.00000 0.00000 -0.00382 -0.00381 1.92523 D29 0.02216 -0.00001 0.00000 -0.00159 -0.00159 0.02058 D30 -3.12143 -0.00001 0.00000 -0.00177 -0.00177 -3.12320 D31 -3.13190 -0.00001 0.00000 -0.00068 -0.00068 -3.13258 D32 0.00769 -0.00001 0.00000 -0.00086 -0.00086 0.00683 D33 0.00390 0.00001 0.00000 0.00108 0.00108 0.00498 D34 -3.13900 0.00001 0.00000 0.00160 0.00160 -3.13740 D35 -3.13577 0.00001 0.00000 0.00126 0.00126 -3.13452 D36 0.00452 0.00001 0.00000 0.00177 0.00177 0.00629 D37 0.97632 0.00008 0.00000 0.01650 0.01649 0.99281 D38 -1.18047 0.00007 0.00000 0.01609 0.01608 -1.16439 D39 3.13803 0.00008 0.00000 0.01667 0.01667 -3.12848 D40 -0.89225 0.00006 0.00000 0.01174 0.01175 -0.88050 D41 3.10153 0.00002 0.00000 0.01362 0.01363 3.11517 D42 1.25100 0.00006 0.00000 0.01221 0.01222 1.26321 D43 -1.03840 0.00002 0.00000 0.01409 0.01409 -1.02431 D44 -3.08918 0.00004 0.00000 0.01205 0.01205 -3.07713 D45 0.90460 0.00001 0.00000 0.01393 0.01393 0.91853 D46 -0.04816 -0.00002 0.00000 -0.01632 -0.01631 -0.06447 D47 1.83214 -0.00002 0.00000 -0.01695 -0.01696 1.81518 Item Value Threshold Converged? Maximum Force 0.000577 0.000450 NO RMS Force 0.000118 0.000300 YES Maximum Displacement 0.024612 0.001800 NO RMS Displacement 0.004716 0.001200 NO Predicted change in Energy=-3.916132D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.600930 -1.546114 0.122738 2 6 0 0.582565 -0.619174 0.611516 3 6 0 0.876481 0.807808 0.532433 4 6 0 2.153154 1.217049 -0.042640 5 6 0 3.066457 0.310701 -0.464226 6 6 0 2.780804 -1.106150 -0.375098 7 1 0 1.376612 -2.609638 0.193936 8 1 0 2.345564 2.288533 -0.108899 9 1 0 4.026181 0.612013 -0.877934 10 1 0 3.546978 -1.799430 -0.722668 11 6 0 -0.079015 1.741325 0.839569 12 1 0 -0.938892 1.544028 1.469319 13 1 0 0.036706 2.788768 0.586415 14 6 0 -0.653462 -1.078966 0.989067 15 1 0 -1.311817 -0.527581 1.652383 16 1 0 -0.901427 -2.132621 0.967375 17 8 0 -1.404591 1.187831 -0.658596 18 16 0 -1.915959 -0.168613 -0.770211 19 8 0 -3.205862 -0.667993 -0.415359 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461228 0.000000 3 C 2.496723 1.459082 0.000000 4 C 2.822653 2.503275 1.458794 0.000000 5 C 2.437223 2.862098 2.456916 1.354003 0.000000 6 C 1.354072 2.458212 2.848384 2.429347 1.448105 7 H 1.089252 2.183307 3.470396 3.911843 3.437605 8 H 3.913138 3.475906 2.182214 1.090637 2.134892 9 H 3.397160 3.948768 3.456599 2.138227 1.087664 10 H 2.136816 3.458437 3.937578 3.391803 2.179529 11 C 3.760759 2.462042 1.370678 2.456773 3.693312 12 H 4.220539 2.780307 2.171487 3.457410 4.615464 13 H 4.631737 3.451472 2.152286 2.710232 4.052660 14 C 2.459885 1.371757 2.471671 3.770040 4.228597 15 H 3.444026 2.163441 2.797535 4.233540 4.934778 16 H 2.705401 2.149277 3.463562 4.644447 4.874773 17 O 4.137401 2.971067 2.601203 3.610790 4.560417 18 S 3.881156 2.890466 3.232337 4.359713 5.014762 19 O 4.915882 3.925435 4.443178 5.693097 6.348403 6 7 8 9 10 6 C 0.000000 7 H 2.134486 0.000000 8 H 3.432807 5.002265 0.000000 9 H 2.180801 4.306757 2.495317 0.000000 10 H 1.090167 2.491402 4.304828 2.463493 0.000000 11 C 4.214509 4.633202 2.660378 4.591056 5.303333 12 H 4.925592 4.923525 3.719236 5.570476 6.008872 13 H 4.860552 5.576035 2.462625 4.774776 5.923450 14 C 3.695384 2.663905 4.641092 5.314523 4.592689 15 H 4.603799 3.699957 4.940551 6.016261 5.555749 16 H 4.051506 2.452594 5.589984 5.934602 4.770280 17 O 4.781239 4.783583 3.946818 5.465616 5.783240 18 S 4.805691 4.210606 4.963414 5.994164 5.701359 19 O 6.002814 5.014010 6.297086 7.358997 6.853863 11 12 13 14 15 11 C 0.000000 12 H 1.083928 0.000000 13 H 1.083797 1.811267 0.000000 14 C 2.882079 2.681830 3.949409 0.000000 15 H 2.707101 2.112853 3.735367 1.085102 0.000000 16 H 3.962342 3.710944 5.024470 1.082657 1.792711 17 O 2.075573 2.207209 2.488049 2.901268 2.879560 18 S 3.100583 2.983839 3.794659 2.348978 2.522460 19 O 4.142080 3.685675 4.844275 2.942118 2.807611 16 17 18 19 16 H 0.000000 17 O 3.731268 0.000000 18 S 2.811727 1.453924 0.000000 19 O 3.060639 2.597658 1.427989 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.567131 -1.554986 0.122881 2 6 0 0.584901 -0.607591 0.645235 3 6 0 0.884404 0.814427 0.514537 4 6 0 2.129511 1.198416 -0.141468 5 6 0 3.010801 0.274154 -0.591347 6 6 0 2.720190 -1.137565 -0.451337 7 1 0 1.339351 -2.614467 0.232821 8 1 0 2.325774 2.266253 -0.244878 9 1 0 3.947801 0.556936 -1.065773 10 1 0 3.460349 -1.845747 -0.824309 11 6 0 -0.045281 1.763446 0.851889 12 1 0 -0.869614 1.589001 1.533758 13 1 0 0.063674 2.803397 0.566852 14 6 0 -0.631166 -1.047255 1.103050 15 1 0 -1.246879 -0.474218 1.788596 16 1 0 -0.887735 -2.098912 1.121365 17 8 0 -1.457485 1.185474 -0.555104 18 16 0 -1.984347 -0.168741 -0.604233 19 8 0 -3.255779 -0.648056 -0.165063 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0132303 0.6907723 0.5919310 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.3361171766 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\mg5715\Desktop\computational lab\exercise 3\exo_1\TS_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000683 0.000069 0.000022 Ang= -0.08 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.372741081361E-02 A.U. after 15 cycles NFock= 14 Conv=0.45D-08 -V/T= 0.9999 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 -0.000235957 -0.000030840 0.000106207 2 6 0.000238654 -0.000027034 -0.000135683 3 6 0.000137673 0.000078642 -0.000040862 4 6 -0.000211114 0.000120926 0.000108135 5 6 0.000125228 -0.000214195 -0.000065241 6 6 0.000215110 0.000139779 -0.000082686 7 1 -0.000006623 -0.000003489 0.000003657 8 1 -0.000002682 0.000004638 0.000005378 9 1 0.000006132 -0.000004949 0.000000059 10 1 0.000002238 0.000003635 -0.000009689 11 6 -0.000083725 0.000017649 -0.000064029 12 1 0.000009404 0.000011016 0.000019657 13 1 -0.000005438 -0.000000834 -0.000010574 14 6 -0.000251166 -0.000107345 0.000093765 15 1 -0.000015224 0.000025933 -0.000060031 16 1 -0.000031972 0.000023565 -0.000035129 17 8 0.000119680 0.000242812 0.000086558 18 16 -0.000024040 -0.000258617 0.000096940 19 8 0.000013822 -0.000021292 -0.000016433 ------------------------------------------------------------------- Cartesian Forces: Max 0.000258617 RMS 0.000106119 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000263330 RMS 0.000054299 Search for a saddle point. Step number 17 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 9 10 11 12 13 14 15 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03013 0.00298 0.00594 0.01028 0.01179 Eigenvalues --- 0.01284 0.01555 0.01780 0.02019 0.02178 Eigenvalues --- 0.02496 0.02557 0.02838 0.03034 0.03696 Eigenvalues --- 0.04263 0.04842 0.05038 0.06371 0.06998 Eigenvalues --- 0.07241 0.09891 0.10169 0.10250 0.10952 Eigenvalues --- 0.11073 0.11160 0.12286 0.13580 0.15083 Eigenvalues --- 0.15491 0.15572 0.16603 0.25337 0.25619 Eigenvalues --- 0.26197 0.26239 0.26866 0.27133 0.27659 Eigenvalues --- 0.28036 0.29546 0.32783 0.40801 0.42720 Eigenvalues --- 0.47232 0.48411 0.52228 0.53884 0.57977 Eigenvalues --- 0.69359 Eigenvectors required to have negative eigenvalues: R15 R18 D16 D13 D23 1 -0.74433 -0.41180 -0.21980 -0.19049 0.15541 R19 D26 A29 R7 A23 1 0.15504 0.14134 0.13739 0.10619 0.10047 RFO step: Lambda0=8.930523632D-07 Lambda=-1.72486216D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00168105 RMS(Int)= 0.00000271 Iteration 2 RMS(Cart)= 0.00000291 RMS(Int)= 0.00000069 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000069 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76132 -0.00006 0.00000 -0.00030 -0.00030 2.76102 R2 2.55883 0.00023 0.00000 0.00045 0.00045 2.55928 R3 2.05839 0.00001 0.00000 0.00000 0.00000 2.05839 R4 2.75727 0.00010 0.00000 0.00056 0.00056 2.75782 R5 2.59225 0.00026 0.00000 0.00034 0.00035 2.59259 R6 2.75672 -0.00008 0.00000 -0.00022 -0.00022 2.75650 R7 2.59021 0.00006 0.00000 -0.00024 -0.00024 2.58997 R8 2.55869 0.00022 0.00000 0.00042 0.00042 2.55911 R9 2.06101 0.00000 0.00000 0.00000 0.00000 2.06101 R10 2.73652 -0.00008 0.00000 -0.00028 -0.00028 2.73624 R11 2.05539 0.00000 0.00000 0.00001 0.00001 2.05539 R12 2.06012 0.00000 0.00000 -0.00001 -0.00001 2.06011 R13 2.04833 0.00000 0.00000 -0.00002 -0.00002 2.04831 R14 2.04808 0.00000 0.00000 0.00000 0.00000 2.04808 R15 3.92226 -0.00008 0.00000 0.00350 0.00350 3.92576 R16 2.05055 -0.00001 0.00000 -0.00008 -0.00008 2.05047 R17 2.04593 -0.00001 0.00000 -0.00013 -0.00013 2.04580 R18 4.43893 -0.00013 0.00000 0.00030 0.00030 4.43922 R19 2.74752 0.00025 0.00000 0.00006 0.00006 2.74758 R20 2.69851 -0.00001 0.00000 -0.00019 -0.00019 2.69831 A1 2.12249 0.00000 0.00000 0.00000 0.00000 2.12249 A2 2.04203 -0.00001 0.00000 0.00007 0.00007 2.04210 A3 2.11849 0.00001 0.00000 -0.00006 -0.00006 2.11843 A4 2.05091 0.00001 0.00000 0.00006 0.00006 2.05097 A5 2.10297 -0.00001 0.00000 -0.00003 -0.00003 2.10293 A6 2.12261 0.00000 0.00000 -0.00002 -0.00002 2.12259 A7 2.06238 0.00001 0.00000 -0.00011 -0.00011 2.06226 A8 2.11007 -0.00001 0.00000 0.00014 0.00014 2.11021 A9 2.10289 -0.00001 0.00000 0.00001 0.00001 2.10291 A10 2.12383 0.00000 0.00000 0.00005 0.00005 2.12387 A11 2.04199 -0.00001 0.00000 0.00005 0.00005 2.04204 A12 2.11731 0.00000 0.00000 -0.00010 -0.00010 2.11721 A13 2.09754 -0.00001 0.00000 0.00003 0.00003 2.09756 A14 2.12724 0.00001 0.00000 -0.00009 -0.00009 2.12716 A15 2.05840 0.00000 0.00000 0.00006 0.00006 2.05846 A16 2.10879 -0.00002 0.00000 -0.00002 -0.00002 2.10878 A17 2.12114 0.00001 0.00000 -0.00007 -0.00007 2.12107 A18 2.05325 0.00000 0.00000 0.00009 0.00009 2.05334 A19 2.16425 0.00000 0.00000 0.00020 0.00020 2.16445 A20 2.13110 0.00000 0.00000 0.00001 0.00001 2.13111 A21 1.67282 0.00000 0.00000 0.00039 0.00039 1.67321 A22 1.97831 0.00000 0.00000 -0.00007 -0.00007 1.97824 A23 1.43455 0.00000 0.00000 -0.00154 -0.00154 1.43301 A24 1.72877 0.00001 0.00000 0.00012 0.00012 1.72889 A25 2.14673 0.00000 0.00000 -0.00014 -0.00014 2.14658 A26 2.12594 0.00002 0.00000 0.00029 0.00029 2.12622 A27 1.71959 -0.00001 0.00000 -0.00050 -0.00050 1.71909 A28 1.94746 0.00000 0.00000 0.00055 0.00055 1.94801 A29 1.50556 -0.00003 0.00000 -0.00061 -0.00061 1.50494 A30 1.81220 -0.00003 0.00000 -0.00075 -0.00075 1.81145 A31 2.12802 0.00001 0.00000 0.00033 0.00032 2.12834 A32 1.68609 0.00001 0.00000 -0.00021 -0.00021 1.68587 A33 1.73539 -0.00002 0.00000 0.00016 0.00016 1.73555 A34 2.24579 0.00002 0.00000 0.00102 0.00103 2.24681 D1 0.01035 0.00000 0.00000 0.00005 0.00005 0.01040 D2 3.02988 -0.00001 0.00000 0.00012 0.00012 3.03000 D3 3.13228 0.00000 0.00000 0.00024 0.00024 3.13252 D4 -0.13138 0.00000 0.00000 0.00031 0.00031 -0.13107 D5 -0.02050 0.00000 0.00000 0.00025 0.00025 -0.02025 D6 3.12192 0.00001 0.00000 0.00038 0.00038 3.12230 D7 -3.14156 0.00000 0.00000 0.00005 0.00005 -3.14152 D8 0.00085 0.00000 0.00000 0.00018 0.00018 0.00103 D9 0.01405 0.00000 0.00000 -0.00027 -0.00027 0.01378 D10 3.02198 0.00000 0.00000 0.00010 0.00010 3.02207 D11 -3.00402 0.00001 0.00000 -0.00034 -0.00034 -3.00436 D12 0.00391 0.00001 0.00000 0.00002 0.00002 0.00393 D13 2.76977 0.00004 0.00000 0.00230 0.00230 2.77208 D14 0.03394 -0.00003 0.00000 0.00003 0.00003 0.03397 D15 -1.92387 0.00000 0.00000 0.00121 0.00121 -1.92266 D16 -0.49898 0.00004 0.00000 0.00239 0.00239 -0.49659 D17 3.04837 -0.00003 0.00000 0.00011 0.00011 3.04848 D18 1.09056 0.00000 0.00000 0.00130 0.00130 1.09186 D19 -0.02973 0.00000 0.00000 0.00020 0.00020 -0.02954 D20 3.12295 0.00000 0.00000 0.00035 0.00035 3.12330 D21 -3.03823 0.00000 0.00000 -0.00017 -0.00017 -3.03841 D22 0.11445 0.00000 0.00000 -0.00002 -0.00002 0.11443 D23 0.39541 0.00002 0.00000 -0.00058 -0.00058 0.39483 D24 -2.90403 0.00001 0.00000 0.00059 0.00059 -2.90344 D25 -1.07961 0.00002 0.00000 0.00101 0.00101 -1.07860 D26 -2.88294 0.00002 0.00000 -0.00022 -0.00022 -2.88316 D27 0.10080 0.00001 0.00000 0.00095 0.00095 0.10176 D28 1.92523 0.00002 0.00000 0.00137 0.00137 1.92660 D29 0.02058 0.00000 0.00000 0.00010 0.00010 0.02067 D30 -3.12320 0.00000 0.00000 0.00028 0.00028 -3.12291 D31 -3.13258 0.00000 0.00000 -0.00006 -0.00006 -3.13264 D32 0.00683 0.00000 0.00000 0.00012 0.00012 0.00695 D33 0.00498 0.00000 0.00000 -0.00032 -0.00033 0.00465 D34 -3.13740 0.00000 0.00000 -0.00045 -0.00045 -3.13786 D35 -3.13452 0.00000 0.00000 -0.00050 -0.00050 -3.13502 D36 0.00629 0.00000 0.00000 -0.00063 -0.00063 0.00565 D37 0.99281 0.00000 0.00000 -0.00443 -0.00443 0.98839 D38 -1.16439 0.00000 0.00000 -0.00454 -0.00455 -1.16893 D39 -3.12848 0.00000 0.00000 -0.00428 -0.00428 -3.13277 D40 -0.88050 0.00000 0.00000 -0.00341 -0.00341 -0.88391 D41 3.11517 -0.00001 0.00000 -0.00448 -0.00448 3.11069 D42 1.26321 0.00000 0.00000 -0.00365 -0.00365 1.25956 D43 -1.02431 -0.00002 0.00000 -0.00471 -0.00471 -1.02902 D44 -3.07713 0.00000 0.00000 -0.00325 -0.00325 -3.08038 D45 0.91853 -0.00002 0.00000 -0.00431 -0.00431 0.91423 D46 -0.06447 0.00003 0.00000 0.00460 0.00460 -0.05987 D47 1.81518 0.00002 0.00000 0.00501 0.00501 1.82019 Item Value Threshold Converged? Maximum Force 0.000263 0.000450 YES RMS Force 0.000054 0.000300 YES Maximum Displacement 0.010088 0.001800 NO RMS Displacement 0.001681 0.001200 NO Predicted change in Energy=-4.159148D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.600336 -1.545940 0.122636 2 6 0 0.582571 -0.618839 0.611879 3 6 0 0.876860 0.808369 0.532806 4 6 0 2.153462 1.217158 -0.042445 5 6 0 3.066486 0.310412 -0.464491 6 6 0 2.780355 -1.106213 -0.375714 7 1 0 1.375700 -2.609414 0.193602 8 1 0 2.346407 2.288564 -0.108443 9 1 0 4.026309 0.611542 -0.878110 10 1 0 3.545982 -1.799740 -0.723980 11 6 0 -0.078029 1.742141 0.840495 12 1 0 -0.937984 1.545190 1.470228 13 1 0 0.037709 2.789473 0.586894 14 6 0 -0.653552 -1.078407 0.990053 15 1 0 -1.312187 -0.525838 1.652038 16 1 0 -0.902044 -2.131873 0.968566 17 8 0 -1.407216 1.188013 -0.656802 18 16 0 -1.915359 -0.169491 -0.770671 19 8 0 -3.204401 -0.673331 -0.419422 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461068 0.000000 3 C 2.496883 1.459377 0.000000 4 C 2.822749 2.503343 1.458676 0.000000 5 C 2.437285 2.862152 2.457036 1.354225 0.000000 6 C 1.354311 2.458277 2.848565 2.429427 1.447957 7 H 1.089254 2.183208 3.470611 3.911942 3.437619 8 H 3.913239 3.476057 2.182143 1.090639 2.135034 9 H 3.397288 3.948827 3.456654 2.138379 1.087667 10 H 2.136987 3.458446 3.937760 3.391943 2.179447 11 C 3.760812 2.462292 1.370553 2.456571 3.693347 12 H 4.220681 2.780624 2.171479 3.457285 4.615581 13 H 4.631754 3.451679 2.152179 2.710101 4.052733 14 C 2.459880 1.371940 2.472075 3.770278 4.228853 15 H 3.444193 2.163490 2.797269 4.233206 4.934753 16 H 2.705701 2.149554 3.464016 4.644812 4.875207 17 O 4.138525 2.972124 2.603132 3.613407 4.563023 18 S 3.879783 2.890158 3.232916 4.359864 5.014263 19 O 4.913325 3.925266 4.445094 5.694099 6.347740 6 7 8 9 10 6 C 0.000000 7 H 2.134664 0.000000 8 H 3.432820 5.002369 0.000000 9 H 2.180707 4.306837 2.495368 0.000000 10 H 1.090162 2.491516 4.304892 2.463483 0.000000 11 C 4.214575 4.633339 2.660254 4.591018 5.303391 12 H 4.925797 4.923783 3.719144 5.570511 6.009080 13 H 4.860564 5.576099 2.462618 4.774783 5.923448 14 C 3.695647 2.663866 4.641437 5.314796 4.592855 15 H 4.604076 3.700414 4.940189 6.016214 5.556086 16 H 4.052053 2.452903 5.590407 5.935082 4.770740 17 O 4.783120 4.784168 3.949885 5.468500 5.784924 18 S 4.804495 4.208814 4.964195 5.993744 5.699661 19 O 6.000550 5.010144 6.299286 7.358292 6.850491 11 12 13 14 15 11 C 0.000000 12 H 1.083917 0.000000 13 H 1.083796 1.811214 0.000000 14 C 2.882548 2.682299 3.949794 0.000000 15 H 2.706562 2.112402 3.734708 1.085061 0.000000 16 H 3.962750 3.711300 5.024785 1.082590 1.792959 17 O 2.077425 2.207262 2.489831 2.901172 2.876988 18 S 3.102576 2.986138 3.796436 2.349135 2.521967 19 O 4.146818 3.691783 4.849223 2.942369 2.809479 16 17 18 19 16 H 0.000000 17 O 3.730773 0.000000 18 S 2.811174 1.453958 0.000000 19 O 3.058546 2.598235 1.427886 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.565492 -1.555273 0.124404 2 6 0 0.584674 -0.606415 0.646308 3 6 0 0.885472 0.815463 0.513773 4 6 0 2.130566 1.197359 -0.143214 5 6 0 3.010799 0.271550 -0.592648 6 6 0 2.718782 -1.139580 -0.451165 7 1 0 1.336700 -2.614419 0.235486 8 1 0 2.328065 2.264861 -0.247749 9 1 0 3.947955 0.552941 -1.067597 10 1 0 3.457771 -1.848974 -0.824139 11 6 0 -0.042839 1.765782 0.850743 12 1 0 -0.867171 1.593069 1.533035 13 1 0 0.066725 2.805188 0.563963 14 6 0 -0.631617 -1.044460 1.105623 15 1 0 -1.247095 -0.469023 1.789302 16 1 0 -0.889400 -2.095723 1.125523 17 8 0 -1.459393 1.186469 -0.554058 18 16 0 -1.984097 -0.168598 -0.603791 19 8 0 -3.255106 -0.651081 -0.167206 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0114504 0.6908052 0.5918944 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.3122514792 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\mg5715\Desktop\computational lab\exercise 3\exo_1\TS_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000545 -0.000058 0.000169 Ang= 0.07 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.372774623071E-02 A.U. after 14 cycles NFock= 13 Conv=0.53D-08 -V/T= 0.9999 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 0.000055276 0.000006411 -0.000020264 2 6 -0.000080898 -0.000007149 0.000008855 3 6 -0.000019812 -0.000022039 -0.000008340 4 6 0.000050172 -0.000027352 -0.000017075 5 6 -0.000028837 0.000044530 0.000018009 6 6 -0.000046565 -0.000031141 0.000016956 7 1 0.000003759 0.000000101 0.000003717 8 1 0.000001341 -0.000001081 0.000000013 9 1 -0.000002827 0.000001496 -0.000004674 10 1 -0.000001264 -0.000000439 0.000001653 11 6 -0.000020940 0.000001257 -0.000003459 12 1 0.000000355 -0.000007173 -0.000006633 13 1 -0.000002963 -0.000001326 0.000006048 14 6 0.000076634 0.000041687 -0.000015171 15 1 -0.000004383 0.000002548 -0.000009907 16 1 -0.000012440 0.000005504 -0.000009540 17 8 0.000019987 0.000008703 0.000010757 18 16 0.000007591 -0.000014523 0.000033037 19 8 0.000005815 -0.000000013 -0.000003984 ------------------------------------------------------------------- Cartesian Forces: Max 0.000080898 RMS 0.000023751 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000076852 RMS 0.000012340 Search for a saddle point. Step number 18 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02954 0.00228 0.00594 0.01047 0.01182 Eigenvalues --- 0.01290 0.01603 0.01896 0.02031 0.02179 Eigenvalues --- 0.02496 0.02556 0.02839 0.03035 0.03697 Eigenvalues --- 0.04263 0.04846 0.05037 0.06371 0.06997 Eigenvalues --- 0.07240 0.09904 0.10090 0.10198 0.10952 Eigenvalues --- 0.11074 0.11161 0.12285 0.13580 0.15083 Eigenvalues --- 0.15489 0.15561 0.16605 0.25337 0.25619 Eigenvalues --- 0.26202 0.26239 0.26914 0.27139 0.27666 Eigenvalues --- 0.28036 0.29726 0.33314 0.40872 0.42885 Eigenvalues --- 0.47237 0.48415 0.52346 0.53946 0.57978 Eigenvalues --- 0.69573 Eigenvectors required to have negative eigenvalues: R15 R18 D16 D13 D23 1 -0.71538 -0.42673 -0.23134 -0.19318 0.18268 D26 R19 A29 R7 A23 1 0.16328 0.15109 0.14506 0.10440 0.10223 RFO step: Lambda0=4.964263663D-09 Lambda=-9.63466010D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00044150 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76102 0.00001 0.00000 0.00010 0.00010 2.76112 R2 2.55928 -0.00005 0.00000 -0.00015 -0.00015 2.55912 R3 2.05839 0.00000 0.00000 0.00000 0.00000 2.05839 R4 2.75782 -0.00002 0.00000 -0.00005 -0.00005 2.75777 R5 2.59259 -0.00008 0.00000 -0.00023 -0.00023 2.59236 R6 2.75650 0.00002 0.00000 0.00008 0.00008 2.75658 R7 2.58997 0.00000 0.00000 0.00001 0.00001 2.58998 R8 2.55911 -0.00005 0.00000 -0.00014 -0.00014 2.55897 R9 2.06101 0.00000 0.00000 0.00000 0.00000 2.06101 R10 2.73624 0.00002 0.00000 0.00012 0.00012 2.73636 R11 2.05539 0.00000 0.00000 0.00001 0.00001 2.05540 R12 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R13 2.04831 0.00000 0.00000 0.00001 0.00001 2.04831 R14 2.04808 0.00000 0.00000 -0.00003 -0.00003 2.04804 R15 3.92576 -0.00003 0.00000 -0.00027 -0.00027 3.92550 R16 2.05047 0.00000 0.00000 0.00003 0.00003 2.05049 R17 2.04580 0.00000 0.00000 0.00002 0.00002 2.04582 R18 4.43922 -0.00003 0.00000 -0.00007 -0.00007 4.43916 R19 2.74758 0.00000 0.00000 -0.00004 -0.00004 2.74754 R20 2.69831 -0.00001 0.00000 -0.00004 -0.00004 2.69828 A1 2.12249 0.00000 0.00000 -0.00002 -0.00002 2.12248 A2 2.04210 0.00000 0.00000 -0.00003 -0.00003 2.04207 A3 2.11843 0.00000 0.00000 0.00004 0.00004 2.11847 A4 2.05097 0.00000 0.00000 0.00001 0.00001 2.05098 A5 2.10293 0.00000 0.00000 0.00013 0.00013 2.10306 A6 2.12259 0.00000 0.00000 -0.00012 -0.00012 2.12248 A7 2.06226 0.00000 0.00000 -0.00001 -0.00001 2.06225 A8 2.11021 0.00000 0.00000 -0.00007 -0.00007 2.11014 A9 2.10291 0.00001 0.00000 0.00010 0.00010 2.10300 A10 2.12387 0.00000 0.00000 -0.00002 -0.00002 2.12386 A11 2.04204 0.00000 0.00000 -0.00002 -0.00002 2.04202 A12 2.11721 0.00000 0.00000 0.00004 0.00004 2.11725 A13 2.09756 0.00000 0.00000 0.00003 0.00003 2.09759 A14 2.12716 0.00000 0.00000 0.00002 0.00002 2.12717 A15 2.05846 0.00000 0.00000 -0.00004 -0.00004 2.05842 A16 2.10878 0.00000 0.00000 0.00001 0.00001 2.10878 A17 2.12107 0.00000 0.00000 0.00003 0.00003 2.12110 A18 2.05334 0.00000 0.00000 -0.00004 -0.00004 2.05330 A19 2.16445 -0.00001 0.00000 -0.00010 -0.00010 2.16435 A20 2.13111 0.00001 0.00000 0.00009 0.00009 2.13121 A21 1.67321 0.00000 0.00000 -0.00006 -0.00006 1.67316 A22 1.97824 0.00000 0.00000 0.00001 0.00001 1.97824 A23 1.43301 0.00000 0.00000 -0.00013 -0.00013 1.43288 A24 1.72889 0.00000 0.00000 0.00019 0.00019 1.72908 A25 2.14658 0.00001 0.00000 0.00003 0.00003 2.14662 A26 2.12622 0.00000 0.00000 0.00013 0.00013 2.12635 A27 1.71909 0.00001 0.00000 -0.00009 -0.00009 1.71900 A28 1.94801 0.00000 0.00000 -0.00008 -0.00008 1.94794 A29 1.50494 -0.00001 0.00000 -0.00009 -0.00009 1.50485 A30 1.81145 -0.00001 0.00000 -0.00005 -0.00005 1.81140 A31 2.12834 -0.00001 0.00000 0.00002 0.00002 2.12835 A32 1.68587 0.00000 0.00000 -0.00009 -0.00009 1.68579 A33 1.73555 0.00001 0.00000 0.00007 0.00007 1.73561 A34 2.24681 0.00000 0.00000 0.00016 0.00016 2.24698 D1 0.01040 0.00000 0.00000 -0.00046 -0.00046 0.00994 D2 3.03000 0.00000 0.00000 -0.00030 -0.00030 3.02971 D3 3.13252 0.00000 0.00000 -0.00052 -0.00052 3.13200 D4 -0.13107 0.00000 0.00000 -0.00035 -0.00035 -0.13142 D5 -0.02025 0.00000 0.00000 0.00017 0.00017 -0.02008 D6 3.12230 0.00000 0.00000 0.00008 0.00008 3.12238 D7 -3.14152 0.00000 0.00000 0.00022 0.00022 -3.14129 D8 0.00103 0.00000 0.00000 0.00014 0.00014 0.00117 D9 0.01378 0.00000 0.00000 0.00038 0.00038 0.01416 D10 3.02207 0.00001 0.00000 0.00059 0.00059 3.02267 D11 -3.00436 0.00000 0.00000 0.00019 0.00019 -3.00417 D12 0.00393 0.00000 0.00000 0.00041 0.00041 0.00434 D13 2.77208 0.00000 0.00000 -0.00002 -0.00002 2.77206 D14 0.03397 -0.00001 0.00000 -0.00026 -0.00026 0.03371 D15 -1.92266 0.00000 0.00000 -0.00018 -0.00018 -1.92284 D16 -0.49659 0.00001 0.00000 0.00016 0.00016 -0.49643 D17 3.04848 -0.00001 0.00000 -0.00008 -0.00008 3.04841 D18 1.09186 0.00000 0.00000 0.00000 0.00000 1.09186 D19 -0.02954 0.00000 0.00000 -0.00001 -0.00001 -0.02954 D20 3.12330 0.00000 0.00000 -0.00010 -0.00010 3.12320 D21 -3.03841 0.00000 0.00000 -0.00021 -0.00021 -3.03861 D22 0.11443 0.00000 0.00000 -0.00030 -0.00030 0.11412 D23 0.39483 -0.00001 0.00000 -0.00053 -0.00053 0.39430 D24 -2.90344 -0.00001 0.00000 -0.00055 -0.00055 -2.90399 D25 -1.07860 -0.00001 0.00000 -0.00033 -0.00033 -1.07893 D26 -2.88316 0.00000 0.00000 -0.00031 -0.00031 -2.88348 D27 0.10176 0.00000 0.00000 -0.00034 -0.00034 0.10142 D28 1.92660 0.00000 0.00000 -0.00012 -0.00012 1.92647 D29 0.02067 0.00000 0.00000 -0.00030 -0.00030 0.02037 D30 -3.12291 0.00000 0.00000 -0.00035 -0.00035 -3.12327 D31 -3.13264 0.00000 0.00000 -0.00020 -0.00020 -3.13285 D32 0.00695 0.00000 0.00000 -0.00025 -0.00025 0.00670 D33 0.00465 0.00000 0.00000 0.00023 0.00023 0.00488 D34 -3.13786 0.00000 0.00000 0.00031 0.00031 -3.13755 D35 -3.13502 0.00000 0.00000 0.00028 0.00028 -3.13474 D36 0.00565 0.00000 0.00000 0.00036 0.00036 0.00601 D37 0.98839 0.00000 0.00000 -0.00043 -0.00043 0.98795 D38 -1.16893 0.00001 0.00000 -0.00033 -0.00033 -1.16926 D39 -3.13277 0.00001 0.00000 -0.00031 -0.00031 -3.13308 D40 -0.88391 -0.00001 0.00000 -0.00063 -0.00063 -0.88454 D41 3.11069 -0.00001 0.00000 -0.00079 -0.00079 3.10990 D42 1.25956 0.00000 0.00000 -0.00061 -0.00061 1.25895 D43 -1.02902 0.00000 0.00000 -0.00078 -0.00078 -1.02980 D44 -3.08038 -0.00001 0.00000 -0.00071 -0.00071 -3.08109 D45 0.91423 -0.00001 0.00000 -0.00088 -0.00088 0.91335 D46 -0.05987 -0.00001 0.00000 0.00062 0.00062 -0.05924 D47 1.82019 0.00000 0.00000 0.00070 0.00070 1.82089 Item Value Threshold Converged? Maximum Force 0.000077 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.001936 0.001800 NO RMS Displacement 0.000442 0.001200 YES Predicted change in Energy=-4.569167D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.600457 -1.546016 0.122923 2 6 0 0.582540 -0.618848 0.611883 3 6 0 0.876816 0.808333 0.532764 4 6 0 2.153377 1.217116 -0.042697 5 6 0 3.066266 0.310391 -0.464838 6 6 0 2.780291 -1.106303 -0.375657 7 1 0 1.375996 -2.609494 0.194395 8 1 0 2.346260 2.288526 -0.108811 9 1 0 4.025911 0.611481 -0.878906 10 1 0 3.546005 -1.799805 -0.723779 11 6 0 -0.078011 1.742047 0.840853 12 1 0 -0.937949 1.544780 1.470517 13 1 0 0.037720 2.789486 0.587765 14 6 0 -0.653539 -1.078217 0.990012 15 1 0 -1.312233 -0.525478 1.651819 16 1 0 -0.902294 -2.131634 0.968574 17 8 0 -1.407246 1.188351 -0.656364 18 16 0 -1.914986 -0.169227 -0.770886 19 8 0 -3.203975 -0.673713 -0.420447 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461122 0.000000 3 C 2.496915 1.459351 0.000000 4 C 2.822774 2.503352 1.458721 0.000000 5 C 2.437274 2.862116 2.456999 1.354150 0.000000 6 C 1.354230 2.458242 2.848556 2.429436 1.448018 7 H 1.089255 2.183240 3.470622 3.911966 3.437634 8 H 3.913264 3.476051 2.182167 1.090639 2.134990 9 H 3.397246 3.948792 3.456639 2.138322 1.087670 10 H 2.136930 3.458436 3.937747 3.391917 2.179478 11 C 3.760856 2.462231 1.370561 2.456686 3.693365 12 H 4.220490 2.780365 2.171430 3.457380 4.615523 13 H 4.631933 3.451689 2.152226 2.710320 4.052898 14 C 2.459913 1.371820 2.471868 3.770121 4.228683 15 H 3.444239 2.163411 2.797011 4.233021 4.934588 16 H 2.705889 2.149531 3.463896 4.644774 4.875205 17 O 4.138880 2.972149 2.602956 3.613233 4.562872 18 S 3.879791 2.889956 3.232536 4.359334 5.013638 19 O 4.913118 3.925100 4.444989 5.693782 6.347153 6 7 8 9 10 6 C 0.000000 7 H 2.134616 0.000000 8 H 3.432849 5.002394 0.000000 9 H 2.180736 4.306820 2.495346 0.000000 10 H 1.090162 2.491502 4.304883 2.463468 0.000000 11 C 4.214604 4.633352 2.660374 4.591070 5.303422 12 H 4.925638 4.923497 3.719336 5.570524 6.008912 13 H 4.860767 5.576263 2.462831 4.774986 5.923665 14 C 3.695541 2.663987 4.641245 5.314619 4.592813 15 H 4.603994 3.700511 4.939939 6.016063 5.556064 16 H 4.052122 2.453224 5.590320 5.935071 4.770905 17 O 4.783273 4.784752 3.949557 5.468226 5.785181 18 S 4.804159 4.209184 4.963578 5.992948 5.699424 19 O 6.000048 5.010131 6.298974 7.357523 6.849987 11 12 13 14 15 11 C 0.000000 12 H 1.083921 0.000000 13 H 1.083779 1.811208 0.000000 14 C 2.882250 2.681769 3.949527 0.000000 15 H 2.706037 2.111617 3.734109 1.085075 0.000000 16 H 3.962469 3.710693 5.024547 1.082602 1.792934 17 O 2.077283 2.207013 2.489863 2.901027 2.876447 18 S 3.102443 2.986020 3.796443 2.349100 2.521849 19 O 4.147098 3.692198 4.849621 2.942404 2.809794 16 17 18 19 16 H 0.000000 17 O 3.730644 0.000000 18 S 2.811105 1.453938 0.000000 19 O 3.058210 2.598302 1.427867 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.565639 -1.555284 0.124806 2 6 0 0.584639 -0.606370 0.646415 3 6 0 0.885343 0.815484 0.513699 4 6 0 2.130324 1.197376 -0.143604 5 6 0 3.010435 0.271592 -0.593104 6 6 0 2.718675 -1.139600 -0.451088 7 1 0 1.337110 -2.614424 0.236485 8 1 0 2.327696 2.264880 -0.248353 9 1 0 3.947344 0.552941 -1.068571 10 1 0 3.457771 -1.848961 -0.823911 11 6 0 -0.042910 1.765737 0.851044 12 1 0 -0.867180 1.592723 1.533341 13 1 0 0.066608 2.805246 0.564680 14 6 0 -0.631558 -1.044239 1.105790 15 1 0 -1.247089 -0.468609 1.789279 16 1 0 -0.889548 -2.095460 1.125856 17 8 0 -1.459562 1.186671 -0.553550 18 16 0 -1.983838 -0.168520 -0.603809 19 8 0 -3.254794 -0.651695 -0.167899 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0112009 0.6908872 0.5919603 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.3169212232 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\mg5715\Desktop\computational lab\exercise 3\exo_1\TS_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000007 0.000000 -0.000023 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.372777071988E-02 A.U. after 12 cycles NFock= 11 Conv=0.61D-08 -V/T= 0.9999 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 -0.000032114 -0.000005065 0.000012438 2 6 0.000033069 -0.000000533 -0.000015515 3 6 0.000013520 0.000023310 0.000004561 4 6 -0.000029705 0.000017337 0.000010981 5 6 0.000017382 -0.000026994 -0.000010775 6 6 0.000028030 0.000018516 -0.000011866 7 1 -0.000001669 -0.000000298 -0.000000601 8 1 -0.000000890 0.000000765 -0.000000090 9 1 0.000001474 -0.000000912 0.000001716 10 1 0.000001370 0.000000336 0.000000211 11 6 0.000001776 -0.000006874 -0.000002658 12 1 0.000001559 0.000001892 0.000004823 13 1 -0.000002644 -0.000000843 -0.000005143 14 6 -0.000029965 -0.000023783 0.000015054 15 1 -0.000005434 0.000001126 -0.000006516 16 1 -0.000004453 0.000004073 -0.000006036 17 8 0.000012804 0.000014915 -0.000005380 18 16 -0.000003931 -0.000016740 0.000014498 19 8 -0.000000180 -0.000000228 0.000000297 ------------------------------------------------------------------- Cartesian Forces: Max 0.000033069 RMS 0.000013182 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000039401 RMS 0.000007007 Search for a saddle point. Step number 19 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02617 0.00058 0.00597 0.01054 0.01182 Eigenvalues --- 0.01284 0.01607 0.01969 0.02111 0.02192 Eigenvalues --- 0.02496 0.02556 0.02842 0.03036 0.03686 Eigenvalues --- 0.04225 0.04862 0.05048 0.06369 0.06994 Eigenvalues --- 0.07236 0.09767 0.09955 0.10229 0.10953 Eigenvalues --- 0.11076 0.11163 0.12222 0.13584 0.15083 Eigenvalues --- 0.15486 0.15551 0.16607 0.25338 0.25620 Eigenvalues --- 0.26208 0.26239 0.26949 0.27150 0.27673 Eigenvalues --- 0.28036 0.29971 0.33993 0.40981 0.43055 Eigenvalues --- 0.47243 0.48421 0.52504 0.54012 0.57978 Eigenvalues --- 0.69864 Eigenvectors required to have negative eigenvalues: R15 R18 D16 D13 D23 1 -0.71129 -0.43173 -0.24542 -0.20687 0.18491 D26 A29 R19 A23 R7 1 0.16569 0.14981 0.14126 0.10678 0.10310 RFO step: Lambda0=3.348887058D-09 Lambda=-2.34296231D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00033382 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76112 -0.00001 0.00000 -0.00001 -0.00001 2.76111 R2 2.55912 0.00003 0.00000 0.00003 0.00003 2.55915 R3 2.05839 0.00000 0.00000 0.00000 0.00000 2.05839 R4 2.75777 0.00002 0.00000 0.00003 0.00003 2.75781 R5 2.59236 0.00004 0.00000 0.00002 0.00002 2.59238 R6 2.75658 -0.00001 0.00000 0.00000 0.00000 2.75658 R7 2.58998 -0.00001 0.00000 -0.00004 -0.00004 2.58995 R8 2.55897 0.00003 0.00000 0.00002 0.00002 2.55899 R9 2.06101 0.00000 0.00000 0.00000 0.00000 2.06101 R10 2.73636 -0.00001 0.00000 -0.00002 -0.00002 2.73634 R11 2.05540 0.00000 0.00000 0.00000 0.00000 2.05540 R12 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R13 2.04831 0.00000 0.00000 -0.00001 -0.00001 2.04830 R14 2.04804 0.00000 0.00000 0.00000 0.00000 2.04805 R15 3.92550 0.00000 0.00000 0.00032 0.00032 3.92581 R16 2.05049 0.00000 0.00000 -0.00001 -0.00001 2.05048 R17 2.04582 0.00000 0.00000 -0.00001 -0.00001 2.04582 R18 4.43916 -0.00001 0.00000 0.00013 0.00013 4.43929 R19 2.74754 0.00002 0.00000 -0.00002 -0.00002 2.74753 R20 2.69828 0.00000 0.00000 0.00002 0.00002 2.69830 A1 2.12248 0.00000 0.00000 0.00001 0.00001 2.12249 A2 2.04207 0.00000 0.00000 0.00000 0.00000 2.04207 A3 2.11847 0.00000 0.00000 -0.00001 -0.00001 2.11845 A4 2.05098 0.00000 0.00000 -0.00002 -0.00002 2.05097 A5 2.10306 0.00000 0.00000 -0.00005 -0.00005 2.10301 A6 2.12248 0.00000 0.00000 0.00006 0.00006 2.12254 A7 2.06225 0.00000 0.00000 0.00000 0.00000 2.06226 A8 2.11014 0.00000 0.00000 0.00001 0.00001 2.11015 A9 2.10300 0.00000 0.00000 -0.00002 -0.00002 2.10299 A10 2.12386 0.00000 0.00000 0.00001 0.00001 2.12386 A11 2.04202 0.00000 0.00000 0.00000 0.00000 2.04202 A12 2.11725 0.00000 0.00000 -0.00001 -0.00001 2.11725 A13 2.09759 0.00000 0.00000 -0.00001 -0.00001 2.09759 A14 2.12717 0.00000 0.00000 0.00000 0.00000 2.12717 A15 2.05842 0.00000 0.00000 0.00001 0.00001 2.05843 A16 2.10878 0.00000 0.00000 0.00000 0.00000 2.10878 A17 2.12110 0.00000 0.00000 -0.00001 -0.00001 2.12109 A18 2.05330 0.00000 0.00000 0.00001 0.00001 2.05331 A19 2.16435 0.00000 0.00000 0.00002 0.00002 2.16437 A20 2.13121 0.00000 0.00000 0.00001 0.00001 2.13121 A21 1.67316 0.00000 0.00000 -0.00013 -0.00013 1.67302 A22 1.97824 0.00000 0.00000 -0.00001 -0.00001 1.97823 A23 1.43288 0.00000 0.00000 0.00006 0.00006 1.43294 A24 1.72908 0.00000 0.00000 -0.00001 -0.00001 1.72908 A25 2.14662 0.00000 0.00000 0.00005 0.00005 2.14666 A26 2.12635 0.00001 0.00000 -0.00005 -0.00005 2.12631 A27 1.71900 0.00000 0.00000 0.00007 0.00007 1.71907 A28 1.94794 0.00000 0.00000 0.00002 0.00002 1.94796 A29 1.50485 0.00000 0.00000 -0.00005 -0.00005 1.50480 A30 1.81140 0.00000 0.00000 -0.00007 -0.00007 1.81133 A31 2.12835 0.00000 0.00000 -0.00010 -0.00010 2.12825 A32 1.68579 0.00001 0.00000 0.00006 0.00006 1.68585 A33 1.73561 0.00000 0.00000 -0.00006 -0.00006 1.73556 A34 2.24698 0.00000 0.00000 -0.00013 -0.00013 2.24684 D1 0.00994 0.00000 0.00000 0.00019 0.00019 0.01013 D2 3.02971 0.00000 0.00000 0.00019 0.00019 3.02989 D3 3.13200 0.00000 0.00000 0.00020 0.00020 3.13220 D4 -0.13142 0.00000 0.00000 0.00020 0.00020 -0.13122 D5 -0.02008 0.00000 0.00000 -0.00004 -0.00004 -0.02013 D6 3.12238 0.00000 0.00000 -0.00002 -0.00002 3.12236 D7 -3.14129 0.00000 0.00000 -0.00005 -0.00005 -3.14135 D8 0.00117 0.00000 0.00000 -0.00003 -0.00003 0.00114 D9 0.01416 0.00000 0.00000 -0.00020 -0.00020 0.01396 D10 3.02267 0.00000 0.00000 -0.00028 -0.00028 3.02238 D11 -3.00417 0.00000 0.00000 -0.00019 -0.00019 -3.00436 D12 0.00434 0.00000 0.00000 -0.00027 -0.00027 0.00406 D13 2.77206 0.00001 0.00000 0.00005 0.00005 2.77211 D14 0.03371 0.00000 0.00000 -0.00002 -0.00002 0.03369 D15 -1.92284 0.00000 0.00000 0.00004 0.00004 -1.92280 D16 -0.49643 0.00001 0.00000 0.00004 0.00004 -0.49639 D17 3.04841 -0.00001 0.00000 -0.00003 -0.00003 3.04838 D18 1.09186 0.00000 0.00000 0.00003 0.00003 1.09189 D19 -0.02954 0.00000 0.00000 0.00008 0.00008 -0.02946 D20 3.12320 0.00000 0.00000 0.00009 0.00009 3.12329 D21 -3.03861 0.00000 0.00000 0.00016 0.00016 -3.03846 D22 0.11412 0.00000 0.00000 0.00017 0.00017 0.11429 D23 0.39430 0.00000 0.00000 0.00002 0.00002 0.39432 D24 -2.90399 0.00001 0.00000 0.00013 0.00013 -2.90385 D25 -1.07893 0.00000 0.00000 0.00004 0.00004 -1.07889 D26 -2.88348 0.00000 0.00000 -0.00006 -0.00006 -2.88354 D27 0.10142 0.00000 0.00000 0.00005 0.00005 0.10147 D28 1.92647 0.00000 0.00000 -0.00004 -0.00004 1.92643 D29 0.02037 0.00000 0.00000 0.00007 0.00007 0.02044 D30 -3.12327 0.00000 0.00000 0.00009 0.00009 -3.12318 D31 -3.13285 0.00000 0.00000 0.00006 0.00006 -3.13279 D32 0.00670 0.00000 0.00000 0.00007 0.00007 0.00678 D33 0.00488 0.00000 0.00000 -0.00009 -0.00009 0.00479 D34 -3.13755 0.00000 0.00000 -0.00011 -0.00011 -3.13766 D35 -3.13474 0.00000 0.00000 -0.00011 -0.00011 -3.13485 D36 0.00601 0.00000 0.00000 -0.00013 -0.00013 0.00588 D37 0.98795 0.00000 0.00000 0.00086 0.00086 0.98881 D38 -1.16926 0.00000 0.00000 0.00082 0.00082 -1.16844 D39 -3.13308 0.00000 0.00000 0.00083 0.00083 -3.13224 D40 -0.88454 0.00001 0.00000 0.00071 0.00071 -0.88383 D41 3.10990 0.00000 0.00000 0.00085 0.00085 3.11074 D42 1.25895 0.00000 0.00000 0.00075 0.00075 1.25970 D43 -1.02980 0.00000 0.00000 0.00089 0.00089 -1.02891 D44 -3.08109 0.00000 0.00000 0.00076 0.00076 -3.08033 D45 0.91335 0.00000 0.00000 0.00089 0.00089 0.91424 D46 -0.05924 0.00000 0.00000 -0.00093 -0.00093 -0.06017 D47 1.82089 0.00000 0.00000 -0.00100 -0.00100 1.81989 Item Value Threshold Converged? Maximum Force 0.000039 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.001860 0.001800 NO RMS Displacement 0.000334 0.001200 YES Predicted change in Energy=-1.004037D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.600438 -1.545984 0.122771 2 6 0 0.582547 -0.618857 0.611853 3 6 0 0.876821 0.808344 0.532771 4 6 0 2.153445 1.217147 -0.042529 5 6 0 3.066375 0.310435 -0.464647 6 6 0 2.780333 -1.106250 -0.375682 7 1 0 1.375920 -2.609464 0.194031 8 1 0 2.346357 2.288558 -0.108536 9 1 0 4.026097 0.611547 -0.878520 10 1 0 3.546026 -1.799742 -0.723871 11 6 0 -0.078064 1.742041 0.840648 12 1 0 -0.938123 1.544804 1.470147 13 1 0 0.037647 2.789460 0.587460 14 6 0 -0.653488 -1.078326 0.990036 15 1 0 -1.312220 -0.525688 1.651878 16 1 0 -0.902143 -2.131762 0.968513 17 8 0 -1.406956 1.188014 -0.656986 18 16 0 -1.915264 -0.169405 -0.770755 19 8 0 -3.204342 -0.673096 -0.419462 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461119 0.000000 3 C 2.496915 1.459368 0.000000 4 C 2.822771 2.503368 1.458719 0.000000 5 C 2.437278 2.862139 2.457012 1.354161 0.000000 6 C 1.354243 2.458259 2.848564 2.429435 1.448010 7 H 1.089255 2.183239 3.470628 3.911964 3.437631 8 H 3.913261 3.476068 2.182165 1.090639 2.134997 9 H 3.397256 3.948816 3.456648 2.138331 1.087670 10 H 2.136939 3.458447 3.937756 3.391921 2.179475 11 C 3.760828 2.462234 1.370541 2.456654 3.693344 12 H 4.220508 2.780384 2.171420 3.457360 4.615528 13 H 4.631882 3.451686 2.152214 2.710287 4.052862 14 C 2.459885 1.371830 2.471934 3.770181 4.228728 15 H 3.444234 2.163440 2.797130 4.233122 4.934660 16 H 2.705795 2.149510 3.463930 4.644784 4.875184 17 O 4.138501 2.972012 2.602942 3.613151 4.562656 18 S 3.879887 2.890098 3.232787 4.359729 5.014048 19 O 4.913437 3.925185 4.444918 5.693942 6.347540 6 7 8 9 10 6 C 0.000000 7 H 2.134620 0.000000 8 H 3.432845 5.002391 0.000000 9 H 2.180734 4.306822 2.495350 0.000000 10 H 1.090162 2.491496 4.304886 2.463473 0.000000 11 C 4.214577 4.633334 2.660348 4.591045 5.303393 12 H 4.925656 4.923537 3.719303 5.570520 6.008934 13 H 4.860712 5.576213 2.462814 4.774949 5.923604 14 C 3.695550 2.663927 4.641319 5.314667 4.592802 15 H 4.604024 3.700478 4.940063 6.016132 5.556073 16 H 4.052057 2.453078 5.590351 5.935051 4.770808 17 O 4.782904 4.784294 3.949601 5.468040 5.784738 18 S 4.804414 4.209108 4.964023 5.993436 5.699639 19 O 6.000489 5.010458 6.299073 7.358009 6.850508 11 12 13 14 15 11 C 0.000000 12 H 1.083915 0.000000 13 H 1.083780 1.811196 0.000000 14 C 2.882343 2.681853 3.949621 0.000000 15 H 2.706257 2.111850 3.734345 1.085067 0.000000 16 H 3.962551 3.710805 5.024624 1.082599 1.792938 17 O 2.077452 2.207215 2.490010 2.901153 2.876908 18 S 3.102507 2.985793 3.796511 2.349170 2.521854 19 O 4.146610 3.691267 4.849091 2.942405 2.809325 16 17 18 19 16 H 0.000000 17 O 3.730683 0.000000 18 S 2.811105 1.453928 0.000000 19 O 3.058480 2.598220 1.427877 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.565639 -1.555274 0.124486 2 6 0 0.584646 -0.606462 0.646285 3 6 0 0.885361 0.815429 0.513808 4 6 0 2.130452 1.197426 -0.143221 5 6 0 3.010627 0.271712 -0.592773 6 6 0 2.718776 -1.139495 -0.451168 7 1 0 1.337031 -2.614435 0.235806 8 1 0 2.327869 2.264947 -0.247714 9 1 0 3.947652 0.553145 -1.067962 10 1 0 3.457865 -1.848801 -0.824109 11 6 0 -0.042977 1.765620 0.851018 12 1 0 -0.867415 1.592547 1.533088 13 1 0 0.066535 2.805143 0.564697 14 6 0 -0.631532 -1.044486 1.105591 15 1 0 -1.247136 -0.469043 1.789161 16 1 0 -0.889432 -2.095731 1.125415 17 8 0 -1.459237 1.186396 -0.554156 18 16 0 -1.984037 -0.168603 -0.603842 19 8 0 -3.255053 -0.651014 -0.167228 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0114476 0.6908302 0.5919289 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.3156690010 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\mg5715\Desktop\computational lab\exercise 3\exo_1\TS_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000029 0.000003 0.000010 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.372777582379E-02 A.U. after 12 cycles NFock= 11 Conv=0.64D-08 -V/T= 0.9999 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 -0.000014038 -0.000002635 0.000005497 2 6 0.000016448 -0.000001929 -0.000011038 3 6 0.000007369 0.000011023 -0.000000430 4 6 -0.000012960 0.000008169 0.000005823 5 6 0.000008170 -0.000012327 -0.000004257 6 6 0.000012625 0.000008184 -0.000006104 7 1 -0.000000547 -0.000000145 0.000000811 8 1 -0.000000651 0.000000362 0.000000086 9 1 0.000000346 -0.000000637 -0.000000296 10 1 0.000001005 0.000000379 0.000000579 11 6 -0.000000571 -0.000001502 -0.000001992 12 1 -0.000000023 0.000001057 0.000002044 13 1 -0.000000729 -0.000000728 -0.000001917 14 6 -0.000013530 -0.000013674 0.000008695 15 1 -0.000003412 0.000003128 -0.000004868 16 1 -0.000006776 0.000003172 -0.000003675 17 8 0.000005881 0.000016410 0.000001149 18 16 0.000000495 -0.000015721 0.000012792 19 8 0.000000898 -0.000002585 -0.000002900 ------------------------------------------------------------------- Cartesian Forces: Max 0.000016448 RMS 0.000007118 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000021643 RMS 0.000004033 Search for a saddle point. Step number 20 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02417 0.00290 0.00468 0.01051 0.01179 Eigenvalues --- 0.01296 0.01609 0.01963 0.02081 0.02195 Eigenvalues --- 0.02494 0.02554 0.02841 0.03038 0.03659 Eigenvalues --- 0.04174 0.04875 0.05078 0.06365 0.06984 Eigenvalues --- 0.07218 0.09460 0.09944 0.10251 0.10953 Eigenvalues --- 0.11077 0.11165 0.12139 0.13592 0.15083 Eigenvalues --- 0.15488 0.15545 0.16607 0.25339 0.25620 Eigenvalues --- 0.26214 0.26239 0.26970 0.27167 0.27681 Eigenvalues --- 0.28036 0.30191 0.34553 0.41079 0.43240 Eigenvalues --- 0.47251 0.48426 0.52721 0.54094 0.57978 Eigenvalues --- 0.70185 Eigenvectors required to have negative eigenvalues: R15 R18 D16 D13 D23 1 -0.71350 -0.41929 -0.25551 -0.22113 0.17239 D26 A29 R19 A23 R7 1 0.15199 0.14426 0.13432 0.12060 0.09999 RFO step: Lambda0=2.087103624D-09 Lambda=-1.29436205D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00019851 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76111 0.00000 0.00000 -0.00002 -0.00002 2.76109 R2 2.55915 0.00001 0.00000 0.00003 0.00003 2.55918 R3 2.05839 0.00000 0.00000 0.00000 0.00000 2.05839 R4 2.75781 0.00001 0.00000 0.00004 0.00004 2.75785 R5 2.59238 0.00002 0.00000 0.00004 0.00004 2.59242 R6 2.75658 0.00000 0.00000 -0.00002 -0.00002 2.75656 R7 2.58995 0.00000 0.00000 -0.00002 -0.00002 2.58993 R8 2.55899 0.00001 0.00000 0.00003 0.00003 2.55902 R9 2.06101 0.00000 0.00000 0.00000 0.00000 2.06101 R10 2.73634 0.00000 0.00000 -0.00002 -0.00002 2.73632 R11 2.05540 0.00000 0.00000 0.00000 0.00000 2.05540 R12 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R13 2.04830 0.00000 0.00000 0.00000 0.00000 2.04831 R14 2.04805 0.00000 0.00000 0.00000 0.00000 2.04805 R15 3.92581 0.00000 0.00000 0.00016 0.00016 3.92598 R16 2.05048 0.00000 0.00000 0.00001 0.00001 2.05049 R17 2.04582 0.00000 0.00000 -0.00001 -0.00001 2.04580 R18 4.43929 -0.00001 0.00000 -0.00006 -0.00006 4.43923 R19 2.74753 0.00002 0.00000 0.00001 0.00001 2.74754 R20 2.69830 0.00000 0.00000 -0.00002 -0.00002 2.69828 A1 2.12249 0.00000 0.00000 0.00000 0.00000 2.12249 A2 2.04207 0.00000 0.00000 0.00000 0.00000 2.04207 A3 2.11845 0.00000 0.00000 0.00000 0.00000 2.11846 A4 2.05097 0.00000 0.00000 0.00001 0.00001 2.05098 A5 2.10301 0.00000 0.00000 0.00001 0.00001 2.10302 A6 2.12254 0.00000 0.00000 -0.00002 -0.00002 2.12252 A7 2.06226 0.00000 0.00000 -0.00001 -0.00001 2.06225 A8 2.11015 0.00000 0.00000 0.00001 0.00001 2.11016 A9 2.10299 0.00000 0.00000 0.00000 0.00000 2.10298 A10 2.12386 0.00000 0.00000 0.00000 0.00000 2.12387 A11 2.04202 0.00000 0.00000 0.00000 0.00000 2.04202 A12 2.11725 0.00000 0.00000 0.00000 0.00000 2.11725 A13 2.09759 0.00000 0.00000 0.00000 0.00000 2.09759 A14 2.12717 0.00000 0.00000 0.00000 0.00000 2.12717 A15 2.05843 0.00000 0.00000 0.00000 0.00000 2.05843 A16 2.10878 0.00000 0.00000 0.00000 0.00000 2.10878 A17 2.12109 0.00000 0.00000 0.00000 0.00000 2.12109 A18 2.05331 0.00000 0.00000 0.00000 0.00000 2.05331 A19 2.16437 0.00000 0.00000 0.00001 0.00001 2.16438 A20 2.13121 0.00000 0.00000 0.00000 0.00000 2.13122 A21 1.67302 0.00000 0.00000 0.00001 0.00001 1.67303 A22 1.97823 0.00000 0.00000 0.00000 0.00000 1.97823 A23 1.43294 0.00000 0.00000 -0.00003 -0.00003 1.43291 A24 1.72908 0.00000 0.00000 -0.00005 -0.00005 1.72903 A25 2.14666 0.00000 0.00000 -0.00002 -0.00002 2.14664 A26 2.12631 0.00000 0.00000 0.00006 0.00006 2.12637 A27 1.71907 0.00000 0.00000 -0.00002 -0.00002 1.71904 A28 1.94796 0.00000 0.00000 0.00002 0.00002 1.94797 A29 1.50480 0.00000 0.00000 -0.00008 -0.00008 1.50471 A30 1.81133 0.00000 0.00000 -0.00006 -0.00006 1.81127 A31 2.12825 0.00000 0.00000 0.00000 0.00000 2.12825 A32 1.68585 0.00000 0.00000 0.00002 0.00002 1.68586 A33 1.73556 0.00000 0.00000 0.00002 0.00002 1.73558 A34 2.24684 0.00000 0.00000 0.00011 0.00011 2.24695 D1 0.01013 0.00000 0.00000 -0.00016 -0.00016 0.00997 D2 3.02989 0.00000 0.00000 -0.00015 -0.00015 3.02974 D3 3.13220 0.00000 0.00000 -0.00018 -0.00018 3.13202 D4 -0.13122 0.00000 0.00000 -0.00017 -0.00017 -0.13139 D5 -0.02013 0.00000 0.00000 0.00000 0.00000 -0.02012 D6 3.12236 0.00000 0.00000 -0.00003 -0.00003 3.12233 D7 -3.14135 0.00000 0.00000 0.00002 0.00002 -3.14132 D8 0.00114 0.00000 0.00000 -0.00001 -0.00001 0.00113 D9 0.01396 0.00000 0.00000 0.00021 0.00021 0.01417 D10 3.02238 0.00000 0.00000 0.00020 0.00020 3.02258 D11 -3.00436 0.00000 0.00000 0.00020 0.00020 -3.00416 D12 0.00406 0.00000 0.00000 0.00020 0.00020 0.00426 D13 2.77211 0.00000 0.00000 0.00009 0.00009 2.77220 D14 0.03369 0.00000 0.00000 -0.00010 -0.00010 0.03359 D15 -1.92280 0.00000 0.00000 -0.00003 -0.00003 -1.92284 D16 -0.49639 0.00000 0.00000 0.00009 0.00009 -0.49629 D17 3.04838 0.00000 0.00000 -0.00009 -0.00009 3.04829 D18 1.09189 0.00000 0.00000 -0.00003 -0.00003 1.09186 D19 -0.02946 0.00000 0.00000 -0.00012 -0.00012 -0.02958 D20 3.12329 0.00000 0.00000 -0.00012 -0.00012 3.12316 D21 -3.03846 0.00000 0.00000 -0.00011 -0.00011 -3.03857 D22 0.11429 0.00000 0.00000 -0.00012 -0.00012 0.11418 D23 0.39432 0.00000 0.00000 -0.00009 -0.00009 0.39423 D24 -2.90385 0.00000 0.00000 0.00000 0.00000 -2.90386 D25 -1.07889 0.00000 0.00000 -0.00006 -0.00006 -1.07895 D26 -2.88354 0.00000 0.00000 -0.00010 -0.00010 -2.88364 D27 0.10147 0.00000 0.00000 -0.00001 -0.00001 0.10146 D28 1.92643 0.00000 0.00000 -0.00006 -0.00006 1.92637 D29 0.02044 0.00000 0.00000 -0.00004 -0.00004 0.02040 D30 -3.12318 0.00000 0.00000 -0.00003 -0.00003 -3.12321 D31 -3.13279 0.00000 0.00000 -0.00003 -0.00003 -3.13282 D32 0.00678 0.00000 0.00000 -0.00003 -0.00003 0.00675 D33 0.00479 0.00000 0.00000 0.00010 0.00010 0.00489 D34 -3.13766 0.00000 0.00000 0.00013 0.00013 -3.13753 D35 -3.13485 0.00000 0.00000 0.00009 0.00009 -3.13476 D36 0.00588 0.00000 0.00000 0.00013 0.00013 0.00601 D37 0.98881 0.00000 0.00000 -0.00036 -0.00036 0.98846 D38 -1.16844 0.00000 0.00000 -0.00037 -0.00037 -1.16880 D39 -3.13224 0.00000 0.00000 -0.00036 -0.00036 -3.13261 D40 -0.88383 0.00000 0.00000 -0.00029 -0.00029 -0.88412 D41 3.11074 0.00000 0.00000 -0.00041 -0.00041 3.11033 D42 1.25970 0.00000 0.00000 -0.00032 -0.00032 1.25938 D43 -1.02891 0.00000 0.00000 -0.00044 -0.00044 -1.02936 D44 -3.08033 0.00000 0.00000 -0.00032 -0.00032 -3.08065 D45 0.91424 0.00000 0.00000 -0.00045 -0.00045 0.91380 D46 -0.06017 0.00000 0.00000 0.00040 0.00040 -0.05977 D47 1.81989 0.00000 0.00000 0.00049 0.00049 1.82037 Item Value Threshold Converged? Maximum Force 0.000022 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000955 0.001800 YES RMS Displacement 0.000199 0.001200 YES Predicted change in Energy=-5.428282D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4611 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3542 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0893 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4594 -DE/DX = 0.0 ! ! R5 R(2,14) 1.3718 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4587 -DE/DX = 0.0 ! ! R7 R(3,11) 1.3705 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3542 -DE/DX = 0.0 ! ! R9 R(4,8) 1.0906 -DE/DX = 0.0 ! ! R10 R(5,6) 1.448 -DE/DX = 0.0 ! ! R11 R(5,9) 1.0877 -DE/DX = 0.0 ! ! R12 R(6,10) 1.0902 -DE/DX = 0.0 ! ! R13 R(11,12) 1.0839 -DE/DX = 0.0 ! ! R14 R(11,13) 1.0838 -DE/DX = 0.0 ! ! R15 R(11,17) 2.0775 -DE/DX = 0.0 ! ! R16 R(14,15) 1.0851 -DE/DX = 0.0 ! ! R17 R(14,16) 1.0826 -DE/DX = 0.0 ! ! R18 R(14,18) 2.3492 -DE/DX = 0.0 ! ! R19 R(17,18) 1.4539 -DE/DX = 0.0 ! ! R20 R(18,19) 1.4279 -DE/DX = 0.0 ! ! A1 A(2,1,6) 121.6096 -DE/DX = 0.0 ! ! A2 A(2,1,7) 117.0022 -DE/DX = 0.0 ! ! A3 A(6,1,7) 121.3785 -DE/DX = 0.0 ! ! A4 A(1,2,3) 117.5118 -DE/DX = 0.0 ! ! A5 A(1,2,14) 120.4938 -DE/DX = 0.0 ! ! A6 A(3,2,14) 121.6125 -DE/DX = 0.0 ! ! A7 A(2,3,4) 118.1587 -DE/DX = 0.0 ! ! A8 A(2,3,11) 120.9028 -DE/DX = 0.0 ! ! A9 A(4,3,11) 120.4922 -DE/DX = 0.0 ! ! A10 A(3,4,5) 121.6885 -DE/DX = 0.0 ! ! A11 A(3,4,8) 116.999 -DE/DX = 0.0 ! ! A12 A(5,4,8) 121.3093 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.1829 -DE/DX = 0.0 ! ! A14 A(4,5,9) 121.8778 -DE/DX = 0.0 ! ! A15 A(6,5,9) 117.9392 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.8244 -DE/DX = 0.0 ! ! A17 A(1,6,10) 121.5297 -DE/DX = 0.0 ! ! A18 A(5,6,10) 117.6459 -DE/DX = 0.0 ! ! A19 A(3,11,12) 124.0091 -DE/DX = 0.0 ! ! A20 A(3,11,13) 122.1095 -DE/DX = 0.0 ! ! A21 A(3,11,17) 95.8572 -DE/DX = 0.0 ! ! A22 A(12,11,13) 113.3442 -DE/DX = 0.0 ! ! A23 A(12,11,17) 82.1014 -DE/DX = 0.0 ! ! A24 A(13,11,17) 99.0688 -DE/DX = 0.0 ! ! A25 A(2,14,15) 122.9946 -DE/DX = 0.0 ! ! A26 A(2,14,16) 121.8283 -DE/DX = 0.0 ! ! A27 A(2,14,18) 98.4953 -DE/DX = 0.0 ! ! A28 A(15,14,16) 111.6096 -DE/DX = 0.0 ! ! A29 A(15,14,18) 86.2185 -DE/DX = 0.0 ! ! A30 A(16,14,18) 103.7816 -DE/DX = 0.0 ! ! A31 A(11,17,18) 121.94 -DE/DX = 0.0 ! ! A32 A(14,18,17) 96.5919 -DE/DX = 0.0 ! ! A33 A(14,18,19) 99.44 -DE/DX = 0.0 ! ! A34 A(17,18,19) 128.7346 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.5803 -DE/DX = 0.0 ! ! D2 D(6,1,2,14) 173.6001 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 179.4619 -DE/DX = 0.0 ! ! D4 D(7,1,2,14) -7.5183 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -1.1531 -DE/DX = 0.0 ! ! D6 D(2,1,6,10) 178.898 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) -179.9859 -DE/DX = 0.0 ! ! D8 D(7,1,6,10) 0.0652 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.7996 -DE/DX = 0.0 ! ! D10 D(1,2,3,11) 173.1697 -DE/DX = 0.0 ! ! D11 D(14,2,3,4) -172.1373 -DE/DX = 0.0 ! ! D12 D(14,2,3,11) 0.2328 -DE/DX = 0.0 ! ! D13 D(1,2,14,15) 158.8303 -DE/DX = 0.0 ! ! D14 D(1,2,14,16) 1.9303 -DE/DX = 0.0 ! ! D15 D(1,2,14,18) -110.1685 -DE/DX = 0.0 ! ! D16 D(3,2,14,15) -28.4408 -DE/DX = 0.0 ! ! D17 D(3,2,14,16) 174.6593 -DE/DX = 0.0 ! ! D18 D(3,2,14,18) 62.5604 -DE/DX = 0.0 ! ! D19 D(2,3,4,5) -1.6881 -DE/DX = 0.0 ! ! D20 D(2,3,4,8) 178.9512 -DE/DX = 0.0 ! ! D21 D(11,3,4,5) -174.0908 -DE/DX = 0.0 ! ! D22 D(11,3,4,8) 6.5485 -DE/DX = 0.0 ! ! D23 D(2,3,11,12) 22.5929 -DE/DX = 0.0 ! ! D24 D(2,3,11,13) -166.3786 -DE/DX = 0.0 ! ! D25 D(2,3,11,17) -61.816 -DE/DX = 0.0 ! ! D26 D(4,3,11,12) -165.2147 -DE/DX = 0.0 ! ! D27 D(4,3,11,13) 5.8138 -DE/DX = 0.0 ! ! D28 D(4,3,11,17) 110.3764 -DE/DX = 0.0 ! ! D29 D(3,4,5,6) 1.1713 -DE/DX = 0.0 ! ! D30 D(3,4,5,9) -178.945 -DE/DX = 0.0 ! ! D31 D(8,4,5,6) -179.4954 -DE/DX = 0.0 ! ! D32 D(8,4,5,9) 0.3883 -DE/DX = 0.0 ! ! D33 D(4,5,6,1) 0.2744 -DE/DX = 0.0 ! ! D34 D(4,5,6,10) -179.7747 -DE/DX = 0.0 ! ! D35 D(9,5,6,1) -179.6138 -DE/DX = 0.0 ! ! D36 D(9,5,6,10) 0.3371 -DE/DX = 0.0 ! ! D37 D(3,11,17,18) 56.6549 -DE/DX = 0.0 ! ! D38 D(12,11,17,18) -66.9466 -DE/DX = 0.0 ! ! D39 D(13,11,17,18) -179.4643 -DE/DX = 0.0 ! ! D40 D(2,14,18,17) -50.6398 -DE/DX = 0.0 ! ! D41 D(2,14,18,19) 178.2326 -DE/DX = 0.0 ! ! D42 D(15,14,18,17) 72.1754 -DE/DX = 0.0 ! ! D43 D(15,14,18,19) -58.9523 -DE/DX = 0.0 ! ! D44 D(16,14,18,17) -176.4901 -DE/DX = 0.0 ! ! D45 D(16,14,18,19) 52.3822 -DE/DX = 0.0 ! ! D46 D(11,17,18,14) -3.4476 -DE/DX = 0.0 ! ! D47 D(11,17,18,19) 104.2719 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.600438 -1.545984 0.122771 2 6 0 0.582547 -0.618857 0.611853 3 6 0 0.876821 0.808344 0.532771 4 6 0 2.153445 1.217147 -0.042529 5 6 0 3.066375 0.310435 -0.464647 6 6 0 2.780333 -1.106250 -0.375682 7 1 0 1.375920 -2.609464 0.194031 8 1 0 2.346357 2.288558 -0.108536 9 1 0 4.026097 0.611547 -0.878520 10 1 0 3.546026 -1.799742 -0.723871 11 6 0 -0.078064 1.742041 0.840648 12 1 0 -0.938123 1.544804 1.470147 13 1 0 0.037647 2.789460 0.587460 14 6 0 -0.653488 -1.078326 0.990036 15 1 0 -1.312220 -0.525688 1.651878 16 1 0 -0.902143 -2.131762 0.968513 17 8 0 -1.406956 1.188014 -0.656986 18 16 0 -1.915264 -0.169405 -0.770755 19 8 0 -3.204342 -0.673096 -0.419462 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461119 0.000000 3 C 2.496915 1.459368 0.000000 4 C 2.822771 2.503368 1.458719 0.000000 5 C 2.437278 2.862139 2.457012 1.354161 0.000000 6 C 1.354243 2.458259 2.848564 2.429435 1.448010 7 H 1.089255 2.183239 3.470628 3.911964 3.437631 8 H 3.913261 3.476068 2.182165 1.090639 2.134997 9 H 3.397256 3.948816 3.456648 2.138331 1.087670 10 H 2.136939 3.458447 3.937756 3.391921 2.179475 11 C 3.760828 2.462234 1.370541 2.456654 3.693344 12 H 4.220508 2.780384 2.171420 3.457360 4.615528 13 H 4.631882 3.451686 2.152214 2.710287 4.052862 14 C 2.459885 1.371830 2.471934 3.770181 4.228728 15 H 3.444234 2.163440 2.797130 4.233122 4.934660 16 H 2.705795 2.149510 3.463930 4.644784 4.875184 17 O 4.138501 2.972012 2.602942 3.613151 4.562656 18 S 3.879887 2.890098 3.232787 4.359729 5.014048 19 O 4.913437 3.925185 4.444918 5.693942 6.347540 6 7 8 9 10 6 C 0.000000 7 H 2.134620 0.000000 8 H 3.432845 5.002391 0.000000 9 H 2.180734 4.306822 2.495350 0.000000 10 H 1.090162 2.491496 4.304886 2.463473 0.000000 11 C 4.214577 4.633334 2.660348 4.591045 5.303393 12 H 4.925656 4.923537 3.719303 5.570520 6.008934 13 H 4.860712 5.576213 2.462814 4.774949 5.923604 14 C 3.695550 2.663927 4.641319 5.314667 4.592802 15 H 4.604024 3.700478 4.940063 6.016132 5.556073 16 H 4.052057 2.453078 5.590351 5.935051 4.770808 17 O 4.782904 4.784294 3.949601 5.468040 5.784738 18 S 4.804414 4.209108 4.964023 5.993436 5.699639 19 O 6.000489 5.010458 6.299073 7.358009 6.850508 11 12 13 14 15 11 C 0.000000 12 H 1.083915 0.000000 13 H 1.083780 1.811196 0.000000 14 C 2.882343 2.681853 3.949621 0.000000 15 H 2.706257 2.111850 3.734345 1.085067 0.000000 16 H 3.962551 3.710805 5.024624 1.082599 1.792938 17 O 2.077452 2.207215 2.490010 2.901153 2.876908 18 S 3.102507 2.985793 3.796511 2.349170 2.521854 19 O 4.146610 3.691267 4.849091 2.942405 2.809325 16 17 18 19 16 H 0.000000 17 O 3.730683 0.000000 18 S 2.811105 1.453928 0.000000 19 O 3.058480 2.598220 1.427877 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.565639 -1.555274 0.124486 2 6 0 0.584646 -0.606462 0.646285 3 6 0 0.885361 0.815429 0.513808 4 6 0 2.130452 1.197426 -0.143221 5 6 0 3.010627 0.271712 -0.592773 6 6 0 2.718776 -1.139495 -0.451168 7 1 0 1.337031 -2.614435 0.235806 8 1 0 2.327869 2.264947 -0.247714 9 1 0 3.947652 0.553145 -1.067962 10 1 0 3.457865 -1.848801 -0.824109 11 6 0 -0.042977 1.765620 0.851018 12 1 0 -0.867415 1.592547 1.533088 13 1 0 0.066535 2.805143 0.564697 14 6 0 -0.631532 -1.044486 1.105591 15 1 0 -1.247136 -0.469043 1.789161 16 1 0 -0.889432 -2.095731 1.125415 17 8 0 -1.459237 1.186396 -0.554156 18 16 0 -1.984037 -0.168603 -0.603842 19 8 0 -3.255053 -0.651014 -0.167228 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0114476 0.6908302 0.5919289 ********************************************************************** 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 -- -1.16875 -1.10168 -1.08056 -1.01845 -0.99243 Alpha occ. eigenvalues -- -0.90568 -0.84890 -0.77590 -0.74767 -0.71678 Alpha occ. eigenvalues -- -0.63685 -0.61353 -0.59375 -0.56141 -0.54490 Alpha occ. eigenvalues -- -0.54017 -0.53152 -0.51862 -0.51312 -0.49681 Alpha occ. eigenvalues -- -0.48165 -0.45780 -0.44367 -0.43621 -0.42762 Alpha occ. eigenvalues -- -0.40141 -0.38039 -0.34388 -0.31284 Alpha virt. eigenvalues -- -0.03882 -0.01312 0.02283 0.03064 0.04073 Alpha virt. eigenvalues -- 0.08866 0.10091 0.13864 0.14011 0.15607 Alpha virt. eigenvalues -- 0.16549 0.17959 0.18551 0.18987 0.20315 Alpha virt. eigenvalues -- 0.20569 0.20984 0.21088 0.21236 0.21970 Alpha virt. eigenvalues -- 0.22123 0.22269 0.23446 0.27921 0.28861 Alpha virt. eigenvalues -- 0.29450 0.29984 0.33105 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16875 -1.10168 -1.08056 -1.01845 -0.99243 1 1 C 1S 0.02044 0.31356 -0.15226 0.15300 -0.36896 2 1PX -0.01010 0.00935 -0.02580 0.16207 0.04616 3 1PY 0.00878 0.11234 -0.04610 0.01501 -0.01340 4 1PZ 0.00328 -0.00475 0.01081 -0.07968 -0.02224 5 2 C 1S 0.06748 0.38695 -0.10598 -0.27094 -0.31980 6 1PX -0.02935 0.04239 -0.05033 0.15111 0.04394 7 1PY 0.00787 0.04435 0.00588 -0.07188 0.19087 8 1PZ -0.00165 -0.03435 0.01764 -0.06425 -0.00615 9 3 C 1S 0.04703 0.38665 -0.09376 -0.29619 0.27745 10 1PX -0.02075 0.01403 -0.05369 0.17130 0.05058 11 1PY -0.01161 -0.05883 0.02784 -0.02849 0.20613 12 1PZ 0.00198 -0.02346 0.01597 -0.07351 -0.03550 13 4 C 1S 0.01234 0.31334 -0.14632 0.12578 0.39193 14 1PX -0.00714 -0.03504 -0.00819 0.14048 -0.02508 15 1PY -0.00487 -0.10197 0.05334 -0.09070 0.00508 16 1PZ 0.00258 0.01686 0.00183 -0.06991 0.01298 17 5 C 1S 0.00692 0.28450 -0.16335 0.35599 0.19453 18 1PX -0.00475 -0.10054 0.04687 -0.03778 -0.05233 19 1PY -0.00079 -0.01983 0.01452 -0.06049 0.13276 20 1PZ 0.00206 0.05061 -0.02432 0.01930 0.02720 21 6 C 1S 0.00815 0.29043 -0.16785 0.37551 -0.14892 22 1PX -0.00532 -0.08268 0.03732 -0.01594 0.09563 23 1PY 0.00230 0.06404 -0.03369 0.06206 0.10134 24 1PZ 0.00229 0.04144 -0.01940 0.00852 -0.04708 25 7 H 1S 0.00777 0.09561 -0.04689 0.04018 -0.16973 26 8 H 1S 0.00348 0.09744 -0.04400 0.02716 0.18068 27 9 H 1S 0.00115 0.08087 -0.05036 0.13529 0.07827 28 10 H 1S 0.00148 0.08377 -0.05252 0.14490 -0.06085 29 11 C 1S 0.03904 0.20250 0.00423 -0.35195 0.29784 30 1PX -0.00705 0.05693 -0.03669 -0.04905 0.08986 31 1PY -0.02376 -0.08027 0.00042 0.08843 -0.01651 32 1PZ -0.00396 -0.02787 -0.00591 0.00472 -0.03658 33 12 H 1S 0.03052 0.07831 0.01719 -0.15476 0.09023 34 13 H 1S 0.00919 0.06775 0.00092 -0.12344 0.14049 35 14 C 1S 0.09246 0.17711 -0.02937 -0.29953 -0.30793 36 1PX -0.01508 0.09346 -0.01913 -0.07320 -0.10422 37 1PY 0.02790 0.04498 0.00929 -0.06395 0.01430 38 1PZ -0.02720 -0.03524 0.00458 0.01835 0.03989 39 15 H 1S 0.05519 0.06381 -0.00561 -0.13606 -0.09488 40 16 H 1S 0.03372 0.05444 -0.01882 -0.10069 -0.13833 41 17 O 1S 0.40306 0.17221 0.59207 0.15130 0.03336 42 1PX -0.10525 0.01916 -0.04836 -0.06494 0.01665 43 1PY -0.21447 -0.04574 -0.17576 -0.05215 0.01446 44 1PZ 0.01637 0.01604 -0.00722 -0.04665 0.01551 45 18 S 1S 0.62413 -0.03485 0.04115 0.03670 -0.00784 46 1PX -0.15317 0.15555 0.28721 -0.00746 -0.03909 47 1PY 0.12476 0.09532 0.32008 0.08972 0.01914 48 1PZ 0.11735 -0.01007 -0.05779 -0.04703 -0.01497 49 1D 0 -0.05503 0.00333 -0.01129 -0.01131 -0.00327 50 1D+1 -0.02969 0.01634 0.02718 -0.00320 -0.00484 51 1D-1 -0.01115 0.00664 0.01361 0.00006 0.00207 52 1D+2 0.00546 -0.02478 -0.07262 -0.01774 0.00298 53 1D-2 0.07478 -0.00615 0.00820 0.01074 0.00620 54 19 O 1S 0.47649 -0.24400 -0.49706 -0.03438 0.04953 55 1PX 0.23621 -0.07412 -0.13659 -0.01028 0.00386 56 1PY 0.11704 -0.02567 -0.02513 0.01212 0.00986 57 1PZ -0.06838 0.03245 0.05109 -0.00947 -0.00913 6 7 8 9 10 O O O O O Eigenvalues -- -0.90568 -0.84890 -0.77590 -0.74767 -0.71678 1 1 C 1S 0.26833 -0.20910 -0.29715 -0.04864 0.12730 2 1PX 0.17807 0.11895 0.02564 0.16419 -0.19341 3 1PY -0.03350 -0.05227 0.20079 -0.04617 0.03842 4 1PZ -0.08747 -0.06513 -0.00812 -0.09059 0.09390 5 2 C 1S -0.15308 -0.16655 0.20026 -0.16258 0.13018 6 1PX 0.14889 -0.23834 0.02314 -0.05170 0.10686 7 1PY 0.04241 -0.03096 0.31807 0.09733 -0.10793 8 1PZ -0.06095 0.10572 0.00153 0.00070 -0.07647 9 3 C 1S 0.10518 -0.20157 0.22712 0.13984 -0.15584 10 1PX -0.14444 -0.18322 -0.10338 0.08939 -0.12490 11 1PY 0.13546 0.11250 -0.28261 0.08296 -0.06006 12 1PZ 0.06293 0.08342 0.06116 -0.03752 0.06833 13 4 C 1S -0.29640 -0.17197 -0.28256 0.08109 -0.10917 14 1PX -0.14322 0.15737 -0.06829 -0.15532 0.19431 15 1PY 0.05003 -0.02311 -0.18796 0.05887 -0.06537 16 1PZ 0.07047 -0.08486 0.03764 0.08277 -0.10094 17 5 C 1S -0.25338 0.30969 0.09792 -0.16774 0.18875 18 1PX 0.03509 0.12680 0.06213 -0.05786 0.07496 19 1PY -0.20858 -0.13695 -0.22855 -0.06902 0.10496 20 1PZ -0.01929 -0.06665 -0.03099 0.02951 -0.03902 21 6 C 1S 0.30818 0.26573 0.10562 0.14538 -0.19178 22 1PX -0.08557 0.18385 0.14762 0.00135 -0.05211 23 1PY -0.16065 0.08744 0.17029 -0.11659 0.12764 24 1PZ 0.04251 -0.09416 -0.07205 -0.00370 0.02524 25 7 H 1S 0.11189 -0.08051 -0.25495 -0.02143 0.06552 26 8 H 1S -0.12272 -0.06708 -0.24895 0.04956 -0.06186 27 9 H 1S -0.12189 0.19839 0.04967 -0.12424 0.15279 28 10 H 1S 0.15553 0.17755 0.05646 0.11266 -0.16633 29 11 C 1S 0.37824 0.26299 -0.15398 -0.11636 0.20962 30 1PX 0.01654 -0.09879 0.03093 0.14312 -0.11436 31 1PY 0.00057 0.04045 -0.18317 -0.06413 0.09306 32 1PZ -0.00078 0.05376 0.00328 -0.01967 0.09786 33 12 H 1S 0.16104 0.18874 -0.07484 -0.11660 0.17109 34 13 H 1S 0.17367 0.12867 -0.17568 -0.08338 0.13066 35 14 C 1S -0.32727 0.32719 -0.16771 0.10094 -0.24096 36 1PX -0.03950 -0.09164 0.07830 -0.16430 0.11445 37 1PY 0.00042 0.01056 0.15468 0.00905 0.03073 38 1PZ 0.01143 0.05289 -0.03179 0.01547 -0.11701 39 15 H 1S -0.12880 0.21034 -0.07592 0.10790 -0.17720 40 16 H 1S -0.14468 0.15787 -0.17706 0.06744 -0.15042 41 17 O 1S 0.05047 -0.04616 -0.03669 -0.41149 -0.30340 42 1PX 0.03125 0.04679 -0.00922 -0.08628 -0.05601 43 1PY 0.03600 0.02007 -0.03589 -0.24661 -0.16205 44 1PZ 0.03224 0.06666 -0.02039 -0.03960 0.01667 45 18 S 1S -0.03711 0.01417 0.00795 0.41398 0.31691 46 1PX -0.04396 0.04525 -0.00498 0.07478 0.00700 47 1PY 0.01865 -0.04691 0.01636 -0.03755 -0.00532 48 1PZ -0.01786 0.06676 -0.02188 0.00013 -0.04347 49 1D 0 -0.00342 0.01118 -0.00360 0.00861 -0.00013 50 1D+1 -0.00511 0.00717 -0.00103 0.00661 0.00163 51 1D-1 0.00400 0.00232 0.00041 -0.00336 0.00608 52 1D+2 0.00529 0.00477 0.00184 -0.00833 0.00242 53 1D-2 0.00600 -0.00887 0.00420 -0.00764 -0.00220 54 19 O 1S 0.06760 -0.04543 0.00981 -0.41217 -0.29636 55 1PX -0.00663 0.01564 -0.00520 0.19170 0.15643 56 1PY 0.00846 -0.01254 0.00731 0.05157 0.06847 57 1PZ -0.00956 0.02528 -0.01153 -0.04643 -0.07753 11 12 13 14 15 O O O O O Eigenvalues -- -0.63685 -0.61353 -0.59375 -0.56141 -0.54490 1 1 C 1S 0.00753 0.07970 -0.17719 -0.00427 0.00149 2 1PX -0.12527 0.20476 0.06595 -0.09701 -0.06552 3 1PY -0.25011 -0.18298 0.20865 0.02379 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0.00000 1.17445 38 1PZ 0.00000 0.00000 1.15755 39 15 H 1S 0.00000 0.00000 0.00000 0.82141 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.82331 41 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 18 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 50 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 51 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 52 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 53 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 54 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 17 O 1S 1.88482 42 1PX 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0.00000 0.00000 0.00000 0.00000 54 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 1D-1 0.04771 52 1D+2 0.00000 0.09633 53 1D-2 0.00000 0.00000 0.20279 54 19 O 1S 0.00000 0.00000 0.00000 1.87490 55 1PX 0.00000 0.00000 0.00000 0.00000 1.49493 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 56 1PY 1.62555 57 1PZ 0.00000 1.63781 Gross orbital populations: 1 1 1 C 1S 1.11340 2 1PX 1.01335 3 1PY 1.07768 4 1PZ 1.05536 5 2 C 1S 1.08877 6 1PX 0.90550 7 1PY 0.92934 8 1PZ 0.87187 9 3 C 1S 1.08698 10 1PX 0.99503 11 1PY 0.97832 12 1PZ 1.08222 13 4 C 1S 1.10996 14 1PX 0.96135 15 1PY 1.05514 16 1PZ 0.94333 17 5 C 1S 1.10554 18 1PX 1.06684 19 1PY 0.98728 20 1PZ 1.06148 21 6 C 1S 1.10838 22 1PX 0.99900 23 1PY 1.00228 24 1PZ 0.94545 25 7 H 1S 0.83942 26 8 H 1S 0.85668 27 9 H 1S 0.84551 28 10 H 1S 0.85873 29 11 C 1S 1.13750 30 1PX 0.96653 31 1PY 1.06762 32 1PZ 0.91751 33 12 H 1S 0.85241 34 13 H 1S 0.85224 35 14 C 1S 1.12853 36 1PX 1.08294 37 1PY 1.17445 38 1PZ 1.15755 39 15 H 1S 0.82141 40 16 H 1S 0.82331 41 17 O 1S 1.88482 42 1PX 1.62243 43 1PY 1.50556 44 1PZ 1.62598 45 18 S 1S 1.88046 46 1PX 0.80200 47 1PY 0.82769 48 1PZ 0.81836 49 1D 0 0.07275 50 1D+1 0.05376 51 1D-1 0.04771 52 1D+2 0.09633 53 1D-2 0.20279 54 19 O 1S 1.87490 55 1PX 1.49493 56 1PY 1.62555 57 1PZ 1.63781 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.259793 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.795482 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.142548 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.069781 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.221136 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.055107 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 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.839416 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.856678 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.845515 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.858728 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.089152 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.852406 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 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 H 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 0.852239 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.543470 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.821412 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.823312 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.638793 0.000000 18 S 0.000000 0.000000 0.000000 0.000000 0.000000 4.801842 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 O 0.000000 18 S 0.000000 19 O 6.633189 Mulliken charges: 1 1 C -0.259793 2 C 0.204518 3 C -0.142548 4 C -0.069781 5 C -0.221136 6 C -0.055107 7 H 0.160584 8 H 0.143322 9 H 0.154485 10 H 0.141272 11 C -0.089152 12 H 0.147594 13 H 0.147761 14 C -0.543470 15 H 0.178588 16 H 0.176688 17 O -0.638793 18 S 1.198158 19 O -0.633189 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.099209 2 C 0.204518 3 C -0.142548 4 C 0.073540 5 C -0.066651 6 C 0.086166 11 C 0.206203 14 C -0.188195 17 O -0.638793 18 S 1.198158 19 O -0.633189 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.8203 Y= 0.5578 Z= -0.3809 Tot= 2.9000 N-N= 3.373156690010D+02 E-N=-6.031481168304D+02 KE=-3.430472897992D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.168748 -0.903633 2 O -1.101675 -1.079858 3 O -1.080564 -0.893047 4 O -1.018451 -1.014057 5 O -0.992434 -1.003335 6 O -0.905684 -0.908854 7 O -0.848901 -0.859791 8 O -0.775896 -0.777239 9 O -0.747673 -0.660426 10 O -0.716778 -0.679396 11 O -0.636855 -0.621375 12 O -0.613534 -0.578994 13 O -0.593755 -0.609626 14 O -0.561411 -0.453680 15 O -0.544898 -0.420763 16 O -0.540171 -0.425747 17 O -0.531517 -0.525537 18 O -0.518625 -0.427113 19 O -0.513115 -0.530795 20 O -0.496811 -0.469514 21 O -0.481655 -0.445778 22 O -0.457803 -0.442641 23 O -0.443671 -0.332501 24 O -0.436211 -0.436619 25 O -0.427617 -0.277551 26 O -0.401411 -0.384036 27 O -0.380392 -0.366199 28 O -0.343879 -0.288694 29 O -0.312840 -0.335566 30 V -0.038817 -0.289055 31 V -0.013123 -0.177981 32 V 0.022826 -0.163623 33 V 0.030639 -0.238903 34 V 0.040733 -0.195678 35 V 0.088662 -0.205803 36 V 0.100910 -0.068967 37 V 0.138645 -0.214487 38 V 0.140113 -0.210256 39 V 0.156068 -0.225790 40 V 0.165490 -0.197089 41 V 0.179589 -0.216212 42 V 0.185509 -0.207817 43 V 0.189865 -0.214371 44 V 0.203152 -0.217393 45 V 0.205694 -0.239002 46 V 0.209844 -0.244575 47 V 0.210878 -0.255897 48 V 0.212363 -0.238422 49 V 0.219698 -0.221966 50 V 0.221231 -0.212581 51 V 0.222688 -0.224487 52 V 0.234461 -0.256055 53 V 0.279206 -0.063817 54 V 0.288608 -0.119635 55 V 0.294504 -0.095713 56 V 0.299843 -0.102747 57 V 0.331055 -0.035800 Total kinetic energy from orbitals=-3.430472897992D+01 1|1| IMPERIAL COLLEGE-CHWS-273|FTS|RPM6|ZDO|C8H8O2S1|MG5715|26-Jan-201 8|0||# opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=gri d=ultrafine pop=full gfprint||Title Card Required||0,1|C,1.6004379926, -1.5459842482,0.1227714445|C,0.5825466633,-0.6188571976,0.6118526179|C ,0.8768205586,0.8083442196,0.532771413|C,2.1534451051,1.2171471254,-0. 0425289261|C,3.066375184,0.3104353353,-0.4646473686|C,2.7803328502,-1. 1062499392,-0.3756816102|H,1.3759199523,-2.6094642917,0.1940309643|H,2 .3463569477,2.2885579709,-0.1085359362|H,4.026097315,0.6115466766,-0.8 78519802|H,3.5460255586,-1.7997421529,-0.7238708323|C,-0.0780643059,1. 7420413502,0.8406479899|H,-0.9381228819,1.5448044029,1.4701470982|H,0. 0376470145,2.7894603953,0.5874596516|C,-0.6534881946,-1.0783259088,0.9 900358562|H,-1.3122197476,-0.5256876333,1.6518776963|H,-0.9021434336,- 2.1317624757,0.9685128717|O,-1.4069560022,1.1880143902,-0.6569855557|S ,-1.9152638569,-0.1694049313,-0.7707552348|O,-3.2043417193,-0.67309608 76,-0.4194623376||Version=EM64W-G09RevD.01|State=1-A|HF=-0.0037278|RMS D=6.372e-009|RMSF=7.118e-006|Dipole=1.1141604,0.2321372,-0.080947|PG=C 01 [X(C8H8O2S1)]||@ FROM THE ASHES OF OUR DESPAIR GROW THE FLOWERS OF TOMORROW. Job cpu time: 0 days 0 hours 1 minutes 4.0 seconds. File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Jan 26 09:37:23 2018. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,24=100,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas2.cc.ic.ac.uk\mg5715\Desktop\computational lab\exercise 3\exo_1\TS_pm6.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,1.6004379926,-1.5459842482,0.1227714445 C,0,0.5825466633,-0.6188571976,0.6118526179 C,0,0.8768205586,0.8083442196,0.532771413 C,0,2.1534451051,1.2171471254,-0.0425289261 C,0,3.066375184,0.3104353353,-0.4646473686 C,0,2.7803328502,-1.1062499392,-0.3756816102 H,0,1.3759199523,-2.6094642917,0.1940309643 H,0,2.3463569477,2.2885579709,-0.1085359362 H,0,4.026097315,0.6115466766,-0.878519802 H,0,3.5460255586,-1.7997421529,-0.7238708323 C,0,-0.0780643059,1.7420413502,0.8406479899 H,0,-0.9381228819,1.5448044029,1.4701470982 H,0,0.0376470145,2.7894603953,0.5874596516 C,0,-0.6534881946,-1.0783259088,0.9900358562 H,0,-1.3122197476,-0.5256876333,1.6518776963 H,0,-0.9021434336,-2.1317624757,0.9685128717 O,0,-1.4069560022,1.1880143902,-0.6569855557 S,0,-1.9152638569,-0.1694049313,-0.7707552348 O,0,-3.2043417193,-0.6730960876,-0.4194623376 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4611 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3542 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0893 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4594 calculate D2E/DX2 analytically ! ! R5 R(2,14) 1.3718 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4587 calculate D2E/DX2 analytically ! ! R7 R(3,11) 1.3705 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.3542 calculate D2E/DX2 analytically ! ! R9 R(4,8) 1.0906 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.448 calculate D2E/DX2 analytically ! ! R11 R(5,9) 1.0877 calculate D2E/DX2 analytically ! ! R12 R(6,10) 1.0902 calculate D2E/DX2 analytically ! ! R13 R(11,12) 1.0839 calculate D2E/DX2 analytically ! ! R14 R(11,13) 1.0838 calculate D2E/DX2 analytically ! ! R15 R(11,17) 2.0775 calculate D2E/DX2 analytically ! ! R16 R(14,15) 1.0851 calculate D2E/DX2 analytically ! ! R17 R(14,16) 1.0826 calculate D2E/DX2 analytically ! ! R18 R(14,18) 2.3492 calculate D2E/DX2 analytically ! ! R19 R(17,18) 1.4539 calculate D2E/DX2 analytically ! ! R20 R(18,19) 1.4279 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 121.6096 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 117.0022 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 121.3785 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 117.5118 calculate D2E/DX2 analytically ! ! A5 A(1,2,14) 120.4938 calculate D2E/DX2 analytically ! ! A6 A(3,2,14) 121.6125 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 118.1587 calculate D2E/DX2 analytically ! ! A8 A(2,3,11) 120.9028 calculate D2E/DX2 analytically ! ! A9 A(4,3,11) 120.4922 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 121.6885 calculate D2E/DX2 analytically ! ! A11 A(3,4,8) 116.999 calculate D2E/DX2 analytically ! ! A12 A(5,4,8) 121.3093 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 120.1829 calculate D2E/DX2 analytically ! ! A14 A(4,5,9) 121.8778 calculate D2E/DX2 analytically ! ! A15 A(6,5,9) 117.9392 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 120.8244 calculate D2E/DX2 analytically ! ! A17 A(1,6,10) 121.5297 calculate D2E/DX2 analytically ! ! A18 A(5,6,10) 117.6459 calculate D2E/DX2 analytically ! ! A19 A(3,11,12) 124.0091 calculate D2E/DX2 analytically ! ! A20 A(3,11,13) 122.1095 calculate D2E/DX2 analytically ! ! A21 A(3,11,17) 95.8572 calculate D2E/DX2 analytically ! ! A22 A(12,11,13) 113.3442 calculate D2E/DX2 analytically ! ! A23 A(12,11,17) 82.1014 calculate D2E/DX2 analytically ! ! A24 A(13,11,17) 99.0688 calculate D2E/DX2 analytically ! ! A25 A(2,14,15) 122.9946 calculate D2E/DX2 analytically ! ! A26 A(2,14,16) 121.8283 calculate D2E/DX2 analytically ! ! A27 A(2,14,18) 98.4953 calculate D2E/DX2 analytically ! ! A28 A(15,14,16) 111.6096 calculate D2E/DX2 analytically ! ! A29 A(15,14,18) 86.2185 calculate D2E/DX2 analytically ! ! A30 A(16,14,18) 103.7816 calculate D2E/DX2 analytically ! ! A31 A(11,17,18) 121.94 calculate D2E/DX2 analytically ! ! A32 A(14,18,17) 96.5919 calculate D2E/DX2 analytically ! ! A33 A(14,18,19) 99.44 calculate D2E/DX2 analytically ! ! A34 A(17,18,19) 128.7346 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.5803 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,14) 173.6001 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 179.4619 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,14) -7.5183 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -1.1531 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,10) 178.898 calculate D2E/DX2 analytically ! ! D7 D(7,1,6,5) -179.9859 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,10) 0.0652 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) 0.7996 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,11) 173.1697 calculate D2E/DX2 analytically ! ! D11 D(14,2,3,4) -172.1373 calculate D2E/DX2 analytically ! ! D12 D(14,2,3,11) 0.2328 calculate D2E/DX2 analytically ! ! D13 D(1,2,14,15) 158.8303 calculate D2E/DX2 analytically ! ! D14 D(1,2,14,16) 1.9303 calculate D2E/DX2 analytically ! ! D15 D(1,2,14,18) -110.1685 calculate D2E/DX2 analytically ! ! D16 D(3,2,14,15) -28.4408 calculate D2E/DX2 analytically ! ! D17 D(3,2,14,16) 174.6593 calculate D2E/DX2 analytically ! ! D18 D(3,2,14,18) 62.5604 calculate D2E/DX2 analytically ! ! D19 D(2,3,4,5) -1.6881 calculate D2E/DX2 analytically ! ! D20 D(2,3,4,8) 178.9512 calculate D2E/DX2 analytically ! ! D21 D(11,3,4,5) -174.0908 calculate D2E/DX2 analytically ! ! D22 D(11,3,4,8) 6.5485 calculate D2E/DX2 analytically ! ! D23 D(2,3,11,12) 22.5929 calculate D2E/DX2 analytically ! ! D24 D(2,3,11,13) -166.3786 calculate D2E/DX2 analytically ! ! D25 D(2,3,11,17) -61.816 calculate D2E/DX2 analytically ! ! D26 D(4,3,11,12) -165.2147 calculate D2E/DX2 analytically ! ! D27 D(4,3,11,13) 5.8138 calculate D2E/DX2 analytically ! ! D28 D(4,3,11,17) 110.3764 calculate D2E/DX2 analytically ! ! D29 D(3,4,5,6) 1.1713 calculate D2E/DX2 analytically ! ! D30 D(3,4,5,9) -178.945 calculate D2E/DX2 analytically ! ! D31 D(8,4,5,6) -179.4954 calculate D2E/DX2 analytically ! ! D32 D(8,4,5,9) 0.3883 calculate D2E/DX2 analytically ! ! D33 D(4,5,6,1) 0.2744 calculate D2E/DX2 analytically ! ! D34 D(4,5,6,10) -179.7747 calculate D2E/DX2 analytically ! ! D35 D(9,5,6,1) -179.6138 calculate D2E/DX2 analytically ! ! D36 D(9,5,6,10) 0.3371 calculate D2E/DX2 analytically ! ! D37 D(3,11,17,18) 56.6549 calculate D2E/DX2 analytically ! ! D38 D(12,11,17,18) -66.9466 calculate D2E/DX2 analytically ! ! D39 D(13,11,17,18) -179.4643 calculate D2E/DX2 analytically ! ! D40 D(2,14,18,17) -50.6398 calculate D2E/DX2 analytically ! ! D41 D(2,14,18,19) 178.2326 calculate D2E/DX2 analytically ! ! D42 D(15,14,18,17) 72.1754 calculate D2E/DX2 analytically ! ! D43 D(15,14,18,19) -58.9523 calculate D2E/DX2 analytically ! ! D44 D(16,14,18,17) -176.4901 calculate D2E/DX2 analytically ! ! D45 D(16,14,18,19) 52.3822 calculate D2E/DX2 analytically ! ! D46 D(11,17,18,14) -3.4476 calculate D2E/DX2 analytically ! ! D47 D(11,17,18,19) 104.2719 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.600438 -1.545984 0.122771 2 6 0 0.582547 -0.618857 0.611853 3 6 0 0.876821 0.808344 0.532771 4 6 0 2.153445 1.217147 -0.042529 5 6 0 3.066375 0.310435 -0.464647 6 6 0 2.780333 -1.106250 -0.375682 7 1 0 1.375920 -2.609464 0.194031 8 1 0 2.346357 2.288558 -0.108536 9 1 0 4.026097 0.611547 -0.878520 10 1 0 3.546026 -1.799742 -0.723871 11 6 0 -0.078064 1.742041 0.840648 12 1 0 -0.938123 1.544804 1.470147 13 1 0 0.037647 2.789460 0.587460 14 6 0 -0.653488 -1.078326 0.990036 15 1 0 -1.312220 -0.525688 1.651878 16 1 0 -0.902143 -2.131762 0.968513 17 8 0 -1.406956 1.188014 -0.656986 18 16 0 -1.915264 -0.169405 -0.770755 19 8 0 -3.204342 -0.673096 -0.419462 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461119 0.000000 3 C 2.496915 1.459368 0.000000 4 C 2.822771 2.503368 1.458719 0.000000 5 C 2.437278 2.862139 2.457012 1.354161 0.000000 6 C 1.354243 2.458259 2.848564 2.429435 1.448010 7 H 1.089255 2.183239 3.470628 3.911964 3.437631 8 H 3.913261 3.476068 2.182165 1.090639 2.134997 9 H 3.397256 3.948816 3.456648 2.138331 1.087670 10 H 2.136939 3.458447 3.937756 3.391921 2.179475 11 C 3.760828 2.462234 1.370541 2.456654 3.693344 12 H 4.220508 2.780384 2.171420 3.457360 4.615528 13 H 4.631882 3.451686 2.152214 2.710287 4.052862 14 C 2.459885 1.371830 2.471934 3.770181 4.228728 15 H 3.444234 2.163440 2.797130 4.233122 4.934660 16 H 2.705795 2.149510 3.463930 4.644784 4.875184 17 O 4.138501 2.972012 2.602942 3.613151 4.562656 18 S 3.879887 2.890098 3.232787 4.359729 5.014048 19 O 4.913437 3.925185 4.444918 5.693942 6.347540 6 7 8 9 10 6 C 0.000000 7 H 2.134620 0.000000 8 H 3.432845 5.002391 0.000000 9 H 2.180734 4.306822 2.495350 0.000000 10 H 1.090162 2.491496 4.304886 2.463473 0.000000 11 C 4.214577 4.633334 2.660348 4.591045 5.303393 12 H 4.925656 4.923537 3.719303 5.570520 6.008934 13 H 4.860712 5.576213 2.462814 4.774949 5.923604 14 C 3.695550 2.663927 4.641319 5.314667 4.592802 15 H 4.604024 3.700478 4.940063 6.016132 5.556073 16 H 4.052057 2.453078 5.590351 5.935051 4.770808 17 O 4.782904 4.784294 3.949601 5.468040 5.784738 18 S 4.804414 4.209108 4.964023 5.993436 5.699639 19 O 6.000489 5.010458 6.299073 7.358009 6.850508 11 12 13 14 15 11 C 0.000000 12 H 1.083915 0.000000 13 H 1.083780 1.811196 0.000000 14 C 2.882343 2.681853 3.949621 0.000000 15 H 2.706257 2.111850 3.734345 1.085067 0.000000 16 H 3.962551 3.710805 5.024624 1.082599 1.792938 17 O 2.077452 2.207215 2.490010 2.901153 2.876908 18 S 3.102507 2.985793 3.796511 2.349170 2.521854 19 O 4.146610 3.691267 4.849091 2.942405 2.809325 16 17 18 19 16 H 0.000000 17 O 3.730683 0.000000 18 S 2.811105 1.453928 0.000000 19 O 3.058480 2.598220 1.427877 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.565639 -1.555274 0.124486 2 6 0 0.584646 -0.606462 0.646285 3 6 0 0.885361 0.815429 0.513808 4 6 0 2.130452 1.197426 -0.143221 5 6 0 3.010627 0.271712 -0.592773 6 6 0 2.718776 -1.139495 -0.451168 7 1 0 1.337031 -2.614435 0.235806 8 1 0 2.327869 2.264947 -0.247714 9 1 0 3.947652 0.553145 -1.067962 10 1 0 3.457865 -1.848801 -0.824109 11 6 0 -0.042977 1.765620 0.851018 12 1 0 -0.867415 1.592547 1.533088 13 1 0 0.066535 2.805143 0.564697 14 6 0 -0.631532 -1.044486 1.105591 15 1 0 -1.247136 -0.469043 1.789161 16 1 0 -0.889432 -2.095731 1.125415 17 8 0 -1.459237 1.186396 -0.554156 18 16 0 -1.984037 -0.168603 -0.603842 19 8 0 -3.255053 -0.651014 -0.167228 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0114476 0.6908302 0.5919289 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 2.958629317595 -2.939041721733 0.235243823625 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 1.104819985482 -1.146046657978 1.221302012810 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 1.673090397711 1.540938421718 0.970957027914 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 4.025971663704 2.262806701070 -0.270648340538 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 5.689261400502 0.513460405672 -1.120177980993 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 5.137741504823 -2.153332892786 -0.852584440053 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 2.526621684002 -4.940565943611 0.445608270064 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 4.399034844982 4.280128928623 -0.468112047403 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 7.459981964730 1.045292240351 -2.018154920874 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H10 Shell 10 S 6 bf 28 - 28 6.534417278720 -3.493727221250 -1.557340294698 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 C11 Shell 11 SP 6 bf 29 - 32 -0.081214559111 3.336537829786 1.608190041864 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 33 - 33 -1.639176864032 3.009477063392 2.897115903107 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 34 - 34 0.125732857938 5.300951223186 1.067122112365 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 C14 Shell 14 SP 6 bf 35 - 38 -1.193423446812 -1.973792846764 2.089264154869 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 H15 Shell 15 S 6 bf 39 - 39 -2.356745214840 -0.886362034359 3.381024463107 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 H16 Shell 16 S 6 bf 40 - 40 -1.680782675838 -3.960358095419 2.126726864513 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 O17 Shell 17 SP 6 bf 41 - 44 -2.757558901354 2.241964278439 -1.047202614892 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 S18 Shell 18 SPD 6 bf 45 - 53 -3.749287233845 -0.318613841402 -1.141095395384 0.1312982083D+02 -0.9737395526D-02 -0.8104943356D-02 0.6633434386D-02 0.3780719926D+01 -0.7265876782D-01 -0.1715478915D-01 0.5958177963D-01 0.1487051804D+01 -0.1716155198D+00 0.7369785762D-01 0.2401949582D+00 0.6796332161D+00 0.1289776243D+00 0.3965149986D+00 0.4648114679D+00 0.3382303503D+00 0.7288614510D+00 0.4978084880D+00 0.3434092326D+00 0.1737022754D+00 0.3013317422D+00 0.1174825823D+00 0.5389056980D-01 Atom O19 Shell 19 SP 6 bf 54 - 57 -6.151159313335 -1.230238044988 -0.316015112736 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.3156690010 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\mg5715\Desktop\computational lab\exercise 3\exo_1\TS_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.372777582737E-02 A.U. after 2 cycles NFock= 1 Conv=0.10D-08 -V/T= 0.9999 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=3.22D-01 Max=4.71D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=8.13D-02 Max=7.46D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=2.85D-02 Max=2.65D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=8.45D-03 Max=6.23D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.60D-03 Max=1.94D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=4.96D-04 Max=3.79D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=1.57D-04 Max=1.56D-03 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=5.49D-05 Max=4.42D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 59 RMS=1.14D-05 Max=1.01D-04 NDo= 60 LinEq1: Iter= 9 NonCon= 46 RMS=2.59D-06 Max=2.21D-05 NDo= 60 LinEq1: Iter= 10 NonCon= 23 RMS=5.79D-07 Max=3.80D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=1.03D-07 Max=7.18D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 3 RMS=1.87D-08 Max=1.56D-07 NDo= 60 LinEq1: Iter= 13 NonCon= 0 RMS=3.87D-09 Max=3.47D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 13 iterations. Isotropic polarizability for W= 0.000000 108.14 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 -- -1.16875 -1.10168 -1.08056 -1.01845 -0.99243 Alpha occ. eigenvalues -- -0.90568 -0.84890 -0.77590 -0.74767 -0.71678 Alpha occ. eigenvalues -- -0.63685 -0.61353 -0.59375 -0.56141 -0.54490 Alpha occ. eigenvalues -- -0.54017 -0.53152 -0.51862 -0.51312 -0.49681 Alpha occ. eigenvalues -- -0.48165 -0.45780 -0.44367 -0.43621 -0.42762 Alpha occ. eigenvalues -- -0.40141 -0.38039 -0.34388 -0.31284 Alpha virt. eigenvalues -- -0.03882 -0.01312 0.02283 0.03064 0.04073 Alpha virt. eigenvalues -- 0.08866 0.10091 0.13864 0.14011 0.15607 Alpha virt. eigenvalues -- 0.16549 0.17959 0.18551 0.18987 0.20315 Alpha virt. eigenvalues -- 0.20569 0.20984 0.21088 0.21236 0.21970 Alpha virt. eigenvalues -- 0.22123 0.22269 0.23446 0.27921 0.28861 Alpha virt. eigenvalues -- 0.29450 0.29984 0.33105 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16875 -1.10168 -1.08056 -1.01845 -0.99243 1 1 C 1S 0.02044 0.31356 -0.15226 0.15300 -0.36896 2 1PX -0.01010 0.00935 -0.02580 0.16207 0.04616 3 1PY 0.00878 0.11234 -0.04610 0.01501 -0.01340 4 1PZ 0.00328 -0.00475 0.01081 -0.07968 -0.02224 5 2 C 1S 0.06748 0.38695 -0.10598 -0.27094 -0.31980 6 1PX -0.02935 0.04239 -0.05033 0.15111 0.04394 7 1PY 0.00787 0.04435 0.00588 -0.07188 0.19087 8 1PZ -0.00165 -0.03435 0.01764 -0.06425 -0.00615 9 3 C 1S 0.04703 0.38665 -0.09376 -0.29619 0.27745 10 1PX -0.02075 0.01403 -0.05369 0.17130 0.05058 11 1PY -0.01161 -0.05883 0.02784 -0.02849 0.20613 12 1PZ 0.00198 -0.02346 0.01597 -0.07351 -0.03550 13 4 C 1S 0.01234 0.31334 -0.14632 0.12578 0.39193 14 1PX -0.00714 -0.03504 -0.00819 0.14048 -0.02508 15 1PY -0.00487 -0.10197 0.05334 -0.09070 0.00508 16 1PZ 0.00258 0.01686 0.00183 -0.06991 0.01298 17 5 C 1S 0.00692 0.28450 -0.16335 0.35599 0.19453 18 1PX -0.00475 -0.10054 0.04687 -0.03778 -0.05233 19 1PY -0.00079 -0.01983 0.01452 -0.06049 0.13276 20 1PZ 0.00206 0.05061 -0.02432 0.01930 0.02720 21 6 C 1S 0.00815 0.29043 -0.16785 0.37551 -0.14892 22 1PX -0.00532 -0.08268 0.03732 -0.01594 0.09563 23 1PY 0.00230 0.06404 -0.03369 0.06206 0.10134 24 1PZ 0.00229 0.04144 -0.01940 0.00852 -0.04708 25 7 H 1S 0.00777 0.09561 -0.04689 0.04018 -0.16973 26 8 H 1S 0.00348 0.09744 -0.04400 0.02716 0.18068 27 9 H 1S 0.00115 0.08087 -0.05036 0.13529 0.07827 28 10 H 1S 0.00148 0.08377 -0.05252 0.14490 -0.06085 29 11 C 1S 0.03904 0.20250 0.00423 -0.35195 0.29784 30 1PX -0.00705 0.05693 -0.03669 -0.04905 0.08986 31 1PY -0.02376 -0.08027 0.00042 0.08843 -0.01651 32 1PZ -0.00396 -0.02787 -0.00591 0.00472 -0.03658 33 12 H 1S 0.03052 0.07831 0.01719 -0.15476 0.09023 34 13 H 1S 0.00919 0.06775 0.00092 -0.12344 0.14049 35 14 C 1S 0.09246 0.17711 -0.02937 -0.29953 -0.30793 36 1PX -0.01508 0.09346 -0.01913 -0.07320 -0.10422 37 1PY 0.02790 0.04498 0.00929 -0.06395 0.01430 38 1PZ -0.02720 -0.03524 0.00458 0.01835 0.03989 39 15 H 1S 0.05519 0.06381 -0.00561 -0.13606 -0.09488 40 16 H 1S 0.03372 0.05444 -0.01882 -0.10069 -0.13833 41 17 O 1S 0.40306 0.17221 0.59207 0.15130 0.03336 42 1PX -0.10525 0.01916 -0.04836 -0.06494 0.01665 43 1PY -0.21447 -0.04574 -0.17576 -0.05215 0.01446 44 1PZ 0.01637 0.01604 -0.00722 -0.04665 0.01551 45 18 S 1S 0.62413 -0.03485 0.04115 0.03670 -0.00784 46 1PX -0.15317 0.15555 0.28721 -0.00746 -0.03909 47 1PY 0.12476 0.09532 0.32008 0.08972 0.01914 48 1PZ 0.11735 -0.01007 -0.05779 -0.04703 -0.01497 49 1D 0 -0.05503 0.00333 -0.01129 -0.01131 -0.00327 50 1D+1 -0.02969 0.01634 0.02718 -0.00320 -0.00484 51 1D-1 -0.01115 0.00664 0.01361 0.00006 0.00207 52 1D+2 0.00546 -0.02478 -0.07262 -0.01774 0.00298 53 1D-2 0.07478 -0.00615 0.00820 0.01074 0.00620 54 19 O 1S 0.47649 -0.24400 -0.49706 -0.03438 0.04953 55 1PX 0.23621 -0.07412 -0.13659 -0.01028 0.00386 56 1PY 0.11704 -0.02567 -0.02513 0.01212 0.00986 57 1PZ -0.06838 0.03245 0.05109 -0.00947 -0.00913 6 7 8 9 10 O O O O O Eigenvalues -- -0.90568 -0.84890 -0.77590 -0.74767 -0.71678 1 1 C 1S 0.26833 -0.20910 -0.29715 -0.04864 0.12730 2 1PX 0.17807 0.11895 0.02564 0.16419 -0.19341 3 1PY -0.03350 -0.05227 0.20079 -0.04617 0.03842 4 1PZ -0.08747 -0.06513 -0.00812 -0.09059 0.09390 5 2 C 1S -0.15308 -0.16655 0.20026 -0.16258 0.13018 6 1PX 0.14889 -0.23834 0.02314 -0.05170 0.10686 7 1PY 0.04241 -0.03096 0.31807 0.09733 -0.10793 8 1PZ -0.06095 0.10572 0.00153 0.00070 -0.07647 9 3 C 1S 0.10518 -0.20157 0.22712 0.13984 -0.15584 10 1PX -0.14444 -0.18322 -0.10338 0.08939 -0.12490 11 1PY 0.13546 0.11250 -0.28261 0.08296 -0.06006 12 1PZ 0.06293 0.08342 0.06116 -0.03752 0.06833 13 4 C 1S -0.29640 -0.17197 -0.28256 0.08109 -0.10917 14 1PX -0.14322 0.15737 -0.06829 -0.15532 0.19431 15 1PY 0.05003 -0.02311 -0.18796 0.05887 -0.06537 16 1PZ 0.07047 -0.08486 0.03764 0.08277 -0.10094 17 5 C 1S -0.25338 0.30969 0.09792 -0.16774 0.18875 18 1PX 0.03509 0.12680 0.06213 -0.05786 0.07496 19 1PY -0.20858 -0.13695 -0.22855 -0.06902 0.10496 20 1PZ -0.01929 -0.06665 -0.03099 0.02951 -0.03902 21 6 C 1S 0.30818 0.26573 0.10562 0.14538 -0.19178 22 1PX -0.08557 0.18385 0.14762 0.00135 -0.05211 23 1PY -0.16065 0.08744 0.17029 -0.11659 0.12764 24 1PZ 0.04251 -0.09416 -0.07205 -0.00370 0.02524 25 7 H 1S 0.11189 -0.08051 -0.25495 -0.02143 0.06552 26 8 H 1S -0.12272 -0.06708 -0.24895 0.04956 -0.06186 27 9 H 1S -0.12189 0.19839 0.04967 -0.12424 0.15279 28 10 H 1S 0.15553 0.17755 0.05646 0.11266 -0.16633 29 11 C 1S 0.37824 0.26299 -0.15398 -0.11636 0.20962 30 1PX 0.01654 -0.09879 0.03093 0.14312 -0.11436 31 1PY 0.00057 0.04045 -0.18317 -0.06413 0.09306 32 1PZ -0.00078 0.05376 0.00328 -0.01967 0.09786 33 12 H 1S 0.16104 0.18874 -0.07484 -0.11660 0.17109 34 13 H 1S 0.17367 0.12867 -0.17568 -0.08338 0.13066 35 14 C 1S -0.32727 0.32719 -0.16771 0.10094 -0.24096 36 1PX -0.03950 -0.09164 0.07830 -0.16430 0.11445 37 1PY 0.00042 0.01056 0.15468 0.00905 0.03073 38 1PZ 0.01143 0.05289 -0.03179 0.01547 -0.11701 39 15 H 1S -0.12880 0.21034 -0.07592 0.10790 -0.17720 40 16 H 1S -0.14468 0.15787 -0.17706 0.06744 -0.15042 41 17 O 1S 0.05047 -0.04616 -0.03669 -0.41149 -0.30340 42 1PX 0.03125 0.04679 -0.00922 -0.08628 -0.05601 43 1PY 0.03600 0.02007 -0.03589 -0.24661 -0.16205 44 1PZ 0.03224 0.06666 -0.02039 -0.03960 0.01667 45 18 S 1S -0.03711 0.01417 0.00795 0.41398 0.31691 46 1PX -0.04396 0.04525 -0.00498 0.07478 0.00700 47 1PY 0.01865 -0.04691 0.01636 -0.03755 -0.00532 48 1PZ -0.01786 0.06676 -0.02188 0.00013 -0.04347 49 1D 0 -0.00342 0.01118 -0.00360 0.00861 -0.00013 50 1D+1 -0.00511 0.00717 -0.00103 0.00661 0.00163 51 1D-1 0.00400 0.00232 0.00041 -0.00336 0.00608 52 1D+2 0.00529 0.00477 0.00184 -0.00833 0.00242 53 1D-2 0.00600 -0.00887 0.00420 -0.00764 -0.00220 54 19 O 1S 0.06760 -0.04543 0.00981 -0.41217 -0.29636 55 1PX -0.00663 0.01564 -0.00520 0.19170 0.15643 56 1PY 0.00846 -0.01254 0.00731 0.05157 0.06847 57 1PZ -0.00956 0.02528 -0.01153 -0.04643 -0.07753 11 12 13 14 15 O O O O O Eigenvalues -- -0.63685 -0.61353 -0.59375 -0.56141 -0.54490 1 1 C 1S 0.00753 0.07970 -0.17719 -0.00427 0.00149 2 1PX -0.12527 0.20476 0.06595 -0.09701 -0.06552 3 1PY -0.25011 -0.18298 0.20865 0.02379 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0.00000 1.17445 38 1PZ 0.00000 0.00000 1.15755 39 15 H 1S 0.00000 0.00000 0.00000 0.82141 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.82331 41 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 18 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 50 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 51 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 52 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 53 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 54 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 17 O 1S 1.88482 42 1PX 0.00000 1.62243 43 1PY 0.00000 0.00000 1.50556 44 1PZ 0.00000 0.00000 0.00000 1.62598 45 18 S 1S 0.00000 0.00000 0.00000 0.00000 1.88046 46 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 50 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 51 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 52 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 53 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 54 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 1PX 0.80200 47 1PY 0.00000 0.82769 48 1PZ 0.00000 0.00000 0.81836 49 1D 0 0.00000 0.00000 0.00000 0.07275 50 1D+1 0.00000 0.00000 0.00000 0.00000 0.05376 51 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 52 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 53 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 54 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 1D-1 0.04771 52 1D+2 0.00000 0.09633 53 1D-2 0.00000 0.00000 0.20279 54 19 O 1S 0.00000 0.00000 0.00000 1.87490 55 1PX 0.00000 0.00000 0.00000 0.00000 1.49493 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 56 1PY 1.62555 57 1PZ 0.00000 1.63781 Gross orbital populations: 1 1 1 C 1S 1.11340 2 1PX 1.01335 3 1PY 1.07768 4 1PZ 1.05536 5 2 C 1S 1.08877 6 1PX 0.90550 7 1PY 0.92934 8 1PZ 0.87187 9 3 C 1S 1.08698 10 1PX 0.99503 11 1PY 0.97832 12 1PZ 1.08222 13 4 C 1S 1.10996 14 1PX 0.96135 15 1PY 1.05514 16 1PZ 0.94333 17 5 C 1S 1.10554 18 1PX 1.06684 19 1PY 0.98728 20 1PZ 1.06148 21 6 C 1S 1.10838 22 1PX 0.99900 23 1PY 1.00228 24 1PZ 0.94545 25 7 H 1S 0.83942 26 8 H 1S 0.85668 27 9 H 1S 0.84551 28 10 H 1S 0.85873 29 11 C 1S 1.13750 30 1PX 0.96653 31 1PY 1.06762 32 1PZ 0.91751 33 12 H 1S 0.85241 34 13 H 1S 0.85224 35 14 C 1S 1.12853 36 1PX 1.08294 37 1PY 1.17445 38 1PZ 1.15755 39 15 H 1S 0.82141 40 16 H 1S 0.82331 41 17 O 1S 1.88482 42 1PX 1.62243 43 1PY 1.50556 44 1PZ 1.62598 45 18 S 1S 1.88046 46 1PX 0.80200 47 1PY 0.82769 48 1PZ 0.81836 49 1D 0 0.07275 50 1D+1 0.05376 51 1D-1 0.04771 52 1D+2 0.09633 53 1D-2 0.20279 54 19 O 1S 1.87490 55 1PX 1.49493 56 1PY 1.62555 57 1PZ 1.63781 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.259793 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.795482 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.142548 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.069781 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.221136 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.055107 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 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.839416 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.856678 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.845515 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.858728 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.089152 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.852406 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 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 H 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 0.852239 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.543470 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.821412 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.823312 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.638793 0.000000 18 S 0.000000 0.000000 0.000000 0.000000 0.000000 4.801842 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 O 0.000000 18 S 0.000000 19 O 6.633189 Mulliken charges: 1 1 C -0.259793 2 C 0.204518 3 C -0.142548 4 C -0.069781 5 C -0.221136 6 C -0.055107 7 H 0.160584 8 H 0.143322 9 H 0.154485 10 H 0.141272 11 C -0.089152 12 H 0.147594 13 H 0.147761 14 C -0.543470 15 H 0.178588 16 H 0.176688 17 O -0.638793 18 S 1.198158 19 O -0.633189 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.099209 2 C 0.204518 3 C -0.142548 4 C 0.073540 5 C -0.066651 6 C 0.086166 11 C 0.206203 14 C -0.188195 17 O -0.638793 18 S 1.198158 19 O -0.633189 APT charges: 1 1 C -0.407781 2 C 0.488940 3 C -0.430145 4 C 0.039177 5 C -0.438973 6 C 0.118564 7 H 0.183921 8 H 0.161254 9 H 0.201003 10 H 0.172896 11 C 0.039387 12 H 0.129409 13 H 0.185735 14 C -0.885569 15 H 0.186828 16 H 0.227712 17 O -0.536341 18 S 1.399853 19 O -0.835889 Sum of APT charges = -0.00002 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.223859 2 C 0.488940 3 C -0.430145 4 C 0.200431 5 C -0.237969 6 C 0.291460 11 C 0.354531 14 C -0.471029 17 O -0.536341 18 S 1.399853 19 O -0.835889 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.8203 Y= 0.5578 Z= -0.3809 Tot= 2.9000 N-N= 3.373156690010D+02 E-N=-6.031481168148D+02 KE=-3.430472898231D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.168748 -0.903633 2 O -1.101675 -1.079858 3 O -1.080564 -0.893047 4 O -1.018451 -1.014057 5 O -0.992434 -1.003335 6 O -0.905684 -0.908854 7 O -0.848901 -0.859791 8 O -0.775896 -0.777239 9 O -0.747673 -0.660426 10 O -0.716778 -0.679396 11 O -0.636855 -0.621375 12 O -0.613534 -0.578994 13 O -0.593755 -0.609626 14 O -0.561411 -0.453680 15 O -0.544898 -0.420763 16 O -0.540171 -0.425747 17 O -0.531517 -0.525537 18 O -0.518625 -0.427113 19 O -0.513115 -0.530795 20 O -0.496811 -0.469514 21 O -0.481655 -0.445778 22 O -0.457803 -0.442641 23 O -0.443671 -0.332501 24 O -0.436211 -0.436619 25 O -0.427617 -0.277551 26 O -0.401411 -0.384036 27 O -0.380392 -0.366199 28 O -0.343879 -0.288694 29 O -0.312840 -0.335566 30 V -0.038817 -0.289055 31 V -0.013123 -0.177981 32 V 0.022826 -0.163623 33 V 0.030639 -0.238903 34 V 0.040733 -0.195678 35 V 0.088662 -0.205803 36 V 0.100910 -0.068967 37 V 0.138645 -0.214487 38 V 0.140113 -0.210256 39 V 0.156068 -0.225790 40 V 0.165490 -0.197089 41 V 0.179589 -0.216212 42 V 0.185509 -0.207817 43 V 0.189865 -0.214371 44 V 0.203152 -0.217393 45 V 0.205694 -0.239002 46 V 0.209844 -0.244575 47 V 0.210878 -0.255897 48 V 0.212363 -0.238422 49 V 0.219698 -0.221966 50 V 0.221231 -0.212581 51 V 0.222688 -0.224487 52 V 0.234461 -0.256055 53 V 0.279206 -0.063817 54 V 0.288608 -0.119635 55 V 0.294504 -0.095713 56 V 0.299843 -0.102747 57 V 0.331055 -0.035800 Total kinetic energy from orbitals=-3.430472898231D+01 Exact polarizability: 159.972 11.119 117.249 -17.458 0.061 47.187 Approx polarizability: 127.264 14.939 106.587 -18.815 -1.836 37.925 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 --- -351.6564 -1.5586 -1.1893 -1.0089 0.0466 0.3426 Low frequencies --- 0.6264 66.0964 95.9925 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 69.2741823 37.4357558 41.2753211 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 -- -351.6564 66.0964 95.9925 Red. masses -- 7.2541 7.5121 5.8503 Frc consts -- 0.5285 0.0193 0.0318 IR Inten -- 33.3539 3.0370 0.9199 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.02 -0.02 0.04 0.01 -0.14 0.18 -0.04 0.12 2 6 0.00 -0.02 0.06 0.01 -0.03 -0.12 0.06 -0.05 -0.09 3 6 0.02 0.06 0.06 0.01 -0.01 -0.03 0.02 -0.04 -0.13 4 6 0.05 0.01 -0.01 0.10 0.03 0.16 -0.01 -0.03 -0.17 5 6 0.01 0.01 -0.02 0.16 0.06 0.21 0.11 -0.02 0.03 6 6 -0.01 -0.02 -0.01 0.11 0.05 0.03 0.22 -0.02 0.22 7 1 0.00 -0.02 -0.03 0.00 0.01 -0.29 0.24 -0.04 0.21 8 1 0.05 0.01 -0.02 0.12 0.04 0.27 -0.11 -0.03 -0.33 9 1 0.00 -0.03 -0.05 0.23 0.09 0.38 0.11 0.00 0.04 10 1 0.00 0.00 -0.03 0.14 0.08 0.04 0.34 -0.01 0.43 11 6 0.31 0.10 0.29 -0.03 -0.04 -0.10 0.04 -0.05 -0.03 12 1 -0.02 0.04 -0.14 -0.12 -0.06 -0.21 0.12 -0.07 0.06 13 1 0.39 0.14 0.47 -0.01 -0.03 -0.07 0.01 -0.05 -0.02 14 6 0.20 -0.08 0.27 0.02 -0.07 -0.13 0.04 -0.07 -0.15 15 1 -0.04 0.06 -0.07 0.03 -0.11 -0.08 0.01 -0.09 -0.17 16 1 0.14 -0.06 0.26 0.04 -0.07 -0.18 0.05 -0.07 -0.18 17 8 -0.23 -0.06 -0.24 0.04 -0.11 -0.24 -0.18 0.11 0.17 18 16 -0.12 0.04 -0.11 -0.13 -0.06 0.00 -0.13 0.10 0.00 19 8 -0.02 -0.05 -0.02 -0.12 0.22 0.34 -0.09 -0.05 -0.03 4 5 6 A A A Frequencies -- 107.7615 158.3405 218.2709 Red. masses -- 4.9975 13.1332 5.5466 Frc consts -- 0.0342 0.1940 0.1557 IR Inten -- 3.9442 6.9514 38.8253 Atom AN X Y Z X Y Z X Y Z 1 6 -0.13 0.02 -0.16 0.07 0.05 -0.03 -0.03 0.05 0.09 2 6 -0.03 0.08 -0.08 0.10 0.04 0.05 -0.05 0.10 -0.06 3 6 0.06 0.06 -0.06 0.11 0.03 0.01 0.09 0.09 0.07 4 6 0.17 -0.01 0.11 0.11 0.04 0.02 0.06 0.03 -0.03 5 6 0.14 -0.07 0.16 0.09 0.05 -0.04 -0.03 -0.02 -0.10 6 6 -0.04 -0.05 -0.04 0.05 0.05 -0.08 -0.02 -0.01 0.06 7 1 -0.27 0.04 -0.32 0.07 0.05 -0.05 -0.02 0.06 0.21 8 1 0.29 -0.02 0.22 0.12 0.04 0.06 0.09 0.02 -0.07 9 1 0.24 -0.12 0.33 0.08 0.04 -0.04 -0.08 -0.08 -0.25 10 1 -0.11 -0.09 -0.08 0.00 0.05 -0.16 -0.01 -0.05 0.16 11 6 0.07 0.10 -0.12 0.07 0.03 -0.05 0.18 0.11 0.22 12 1 0.06 0.16 -0.12 0.11 0.06 0.00 0.12 0.06 0.13 13 1 0.11 0.09 -0.17 0.04 0.01 -0.13 0.22 0.13 0.33 14 6 -0.03 0.14 -0.02 0.11 0.04 0.13 -0.18 0.13 -0.32 15 1 0.06 0.17 0.05 0.17 0.08 0.15 -0.15 0.08 -0.22 16 1 -0.07 0.15 0.02 0.16 0.04 0.20 -0.18 0.13 -0.37 17 8 -0.16 0.04 0.10 0.12 -0.22 0.12 0.04 -0.13 0.09 18 16 -0.03 -0.01 0.06 -0.11 -0.14 0.18 -0.01 -0.13 -0.06 19 8 0.03 -0.25 -0.04 -0.47 0.23 -0.49 -0.04 0.00 0.08 7 8 9 A A A Frequencies -- 239.2525 291.8421 303.9797 Red. masses -- 3.7030 10.5384 10.9067 Frc consts -- 0.1249 0.5288 0.5938 IR Inten -- 8.3028 42.1335 109.5662 Atom AN X Y Z X Y Z X Y Z 1 6 0.12 0.00 0.18 0.00 0.00 0.01 -0.04 0.02 -0.05 2 6 0.09 0.00 0.13 -0.05 -0.02 -0.06 0.01 0.03 0.03 3 6 0.08 -0.01 0.12 -0.01 -0.02 0.06 0.04 0.01 -0.02 4 6 0.12 -0.01 0.19 -0.03 0.00 0.01 -0.01 0.03 -0.07 5 6 -0.03 -0.01 -0.12 -0.05 0.02 -0.06 0.04 0.02 0.04 6 6 -0.04 -0.01 -0.15 0.03 0.01 0.06 -0.01 0.02 0.01 7 1 0.22 0.00 0.38 0.04 0.00 0.05 -0.10 0.03 -0.16 8 1 0.24 -0.01 0.42 -0.07 0.00 -0.03 -0.05 0.03 -0.16 9 1 -0.10 0.00 -0.25 -0.12 0.03 -0.18 0.08 0.00 0.11 10 1 -0.13 -0.01 -0.33 0.10 0.02 0.19 -0.02 0.02 0.00 11 6 -0.03 -0.02 -0.14 0.07 0.05 0.06 -0.05 -0.07 0.01 12 1 -0.06 0.05 -0.14 -0.05 0.10 -0.09 0.14 -0.14 0.24 13 1 -0.06 -0.05 -0.28 0.23 0.06 0.18 -0.19 -0.07 -0.04 14 6 0.00 0.00 -0.08 -0.09 -0.06 -0.19 0.05 0.12 0.18 15 1 -0.06 -0.04 -0.11 -0.02 -0.23 0.03 0.02 0.30 -0.02 16 1 0.00 0.00 -0.16 -0.11 -0.08 -0.43 -0.03 0.15 0.34 17 8 -0.05 0.03 -0.01 0.26 0.00 -0.39 0.47 -0.19 0.20 18 16 -0.08 0.04 -0.04 -0.08 0.16 0.30 -0.25 0.13 -0.20 19 8 -0.02 -0.06 0.02 0.00 -0.31 -0.11 0.01 -0.22 0.09 10 11 12 A A A Frequencies -- 348.0430 419.6419 436.5446 Red. masses -- 2.7377 2.6536 2.5804 Frc consts -- 0.1954 0.2753 0.2897 IR Inten -- 15.5952 4.4507 8.3189 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.03 0.00 -0.03 0.04 0.07 0.08 -0.02 0.13 2 6 -0.05 0.01 0.04 0.06 0.15 0.03 -0.03 -0.07 0.01 3 6 -0.06 0.02 0.02 0.00 0.15 -0.06 -0.08 -0.07 -0.14 4 6 -0.04 -0.01 0.00 0.04 0.01 -0.08 -0.06 0.01 -0.05 5 6 -0.02 0.01 0.03 0.03 -0.10 0.08 0.07 0.05 0.13 6 6 -0.03 0.01 0.01 -0.07 -0.09 -0.06 -0.08 0.05 -0.15 7 1 -0.04 0.03 -0.03 -0.12 0.06 0.14 0.23 -0.04 0.29 8 1 -0.05 -0.01 -0.03 0.13 -0.02 -0.16 -0.08 0.02 0.02 9 1 -0.01 0.01 0.05 0.14 -0.16 0.24 0.24 0.07 0.47 10 1 -0.04 0.00 0.00 -0.20 -0.14 -0.22 -0.21 0.07 -0.48 11 6 0.10 0.21 -0.11 -0.13 -0.01 0.09 0.09 0.01 0.03 12 1 0.06 0.48 -0.10 -0.04 -0.28 0.13 0.11 0.08 0.06 13 1 0.29 0.14 -0.30 -0.36 0.04 0.22 0.20 0.02 0.09 14 6 0.03 -0.24 -0.01 0.11 -0.08 -0.06 -0.08 0.03 -0.02 15 1 -0.14 -0.46 0.00 -0.06 -0.31 -0.04 -0.08 0.15 -0.11 16 1 0.21 -0.29 -0.20 0.34 -0.14 -0.22 -0.13 0.04 0.13 17 8 0.05 -0.04 0.09 0.01 0.00 -0.03 0.02 -0.01 0.00 18 16 0.00 0.01 -0.02 0.00 0.01 0.01 0.01 0.00 0.01 19 8 0.01 0.01 0.01 0.00 0.00 -0.01 0.00 -0.01 0.00 13 14 15 A A A Frequencies -- 448.2533 489.3961 558.2131 Red. masses -- 2.8240 4.8024 6.7801 Frc consts -- 0.3343 0.6777 1.2448 IR Inten -- 7.6110 0.5138 1.3804 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.02 -0.06 -0.13 0.14 0.06 0.12 0.33 -0.05 2 6 0.09 -0.02 0.22 -0.18 0.02 0.08 -0.15 0.05 0.05 3 6 0.10 -0.03 0.19 0.15 -0.07 -0.10 -0.16 0.02 0.06 4 6 -0.07 -0.02 -0.14 0.18 0.06 -0.07 -0.03 -0.35 0.02 5 6 0.07 0.01 0.08 0.17 0.08 -0.11 0.24 -0.08 -0.12 6 6 0.00 0.02 -0.02 -0.12 0.16 0.08 0.25 -0.04 -0.13 7 1 -0.16 0.01 -0.39 -0.03 0.11 0.03 0.13 0.31 0.00 8 1 -0.30 -0.01 -0.52 0.11 0.08 0.03 -0.01 -0.33 0.05 9 1 0.08 0.03 0.12 0.18 -0.08 -0.14 0.18 0.17 -0.07 10 1 -0.11 0.02 -0.24 -0.18 0.03 0.17 0.10 -0.22 -0.05 11 6 0.03 -0.03 -0.02 0.08 -0.20 -0.04 -0.12 0.08 0.09 12 1 0.07 0.08 0.05 0.15 -0.41 0.00 -0.14 0.10 0.08 13 1 -0.05 -0.09 -0.29 -0.11 -0.16 0.07 -0.07 0.09 0.12 14 6 -0.05 0.04 -0.07 -0.14 -0.15 0.09 -0.15 0.00 0.09 15 1 -0.05 -0.02 -0.01 -0.28 -0.36 0.13 -0.15 -0.01 0.10 16 1 -0.14 0.05 -0.26 0.03 -0.20 -0.05 -0.13 0.00 0.11 17 8 -0.04 0.02 -0.04 -0.02 0.02 -0.01 0.00 0.01 -0.01 18 16 -0.01 -0.01 -0.01 0.01 0.00 0.00 0.00 0.00 -0.01 19 8 -0.01 -0.01 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 16 17 18 A A A Frequencies -- 707.5708 712.6828 747.4613 Red. masses -- 1.4248 1.7222 1.1259 Frc consts -- 0.4203 0.5154 0.3706 IR Inten -- 21.3409 0.7316 7.5313 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.03 0.00 -0.01 0.00 0.00 -0.01 -0.01 2 6 0.05 -0.01 0.10 0.07 -0.01 0.16 0.03 0.00 0.05 3 6 -0.05 -0.01 -0.11 -0.07 0.00 -0.13 -0.02 -0.01 -0.05 4 6 -0.01 0.00 0.02 0.02 0.00 0.03 -0.01 0.00 -0.01 5 6 -0.03 0.00 -0.04 -0.01 0.00 -0.03 -0.01 0.00 -0.01 6 6 0.02 0.00 0.02 0.03 0.00 0.05 0.00 0.00 -0.01 7 1 -0.05 -0.01 -0.12 -0.23 -0.01 -0.49 0.04 -0.01 0.08 8 1 0.17 0.00 0.37 0.04 0.00 0.09 0.05 0.00 0.10 9 1 0.02 0.01 0.08 -0.10 0.00 -0.21 0.05 0.01 0.10 10 1 0.08 0.01 0.14 -0.06 0.01 -0.12 0.05 0.00 0.09 11 6 0.03 0.02 0.07 -0.01 0.01 -0.02 0.00 0.00 -0.01 12 1 0.40 0.08 0.52 -0.20 -0.09 -0.27 -0.13 -0.04 -0.18 13 1 -0.31 -0.08 -0.43 0.23 0.11 0.45 0.15 0.05 0.24 14 6 -0.01 0.01 -0.01 -0.02 0.01 -0.05 0.00 0.04 0.04 15 1 -0.02 -0.03 0.01 -0.23 0.07 -0.29 0.29 -0.19 0.47 16 1 -0.05 0.02 -0.14 0.10 -0.02 0.15 -0.28 0.09 -0.62 17 8 -0.01 0.00 -0.03 0.01 -0.01 0.02 0.00 -0.01 0.01 18 16 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 20 21 A A A Frequencies -- 813.7904 822.3736 855.4746 Red. masses -- 1.2852 5.2349 2.8851 Frc consts -- 0.5015 2.0859 1.2440 IR Inten -- 51.7253 5.3701 28.5904 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.01 0.05 -0.09 -0.19 0.07 -0.06 0.14 0.04 2 6 -0.03 0.00 -0.05 0.09 -0.04 -0.07 0.07 0.11 -0.04 3 6 -0.01 0.00 -0.05 -0.11 0.02 0.04 0.01 -0.13 -0.02 4 6 0.03 0.02 0.06 0.03 -0.22 0.01 -0.11 -0.10 0.05 5 6 0.00 -0.01 0.07 0.29 0.09 -0.12 -0.05 -0.01 0.02 6 6 0.04 -0.02 0.03 -0.21 0.22 0.12 -0.04 0.04 0.02 7 1 -0.11 0.01 -0.21 0.00 -0.21 -0.10 -0.17 0.16 0.04 8 1 -0.14 0.01 -0.29 -0.14 -0.17 -0.01 -0.18 -0.08 0.14 9 1 -0.30 0.00 -0.53 0.19 -0.03 -0.31 -0.08 0.11 0.05 10 1 -0.21 0.00 -0.47 -0.33 0.12 -0.01 -0.12 -0.05 0.04 11 6 0.02 0.01 0.01 -0.11 0.10 0.07 0.07 -0.12 -0.01 12 1 0.15 -0.02 0.17 -0.09 0.25 0.12 0.13 0.14 0.11 13 1 -0.09 -0.01 -0.08 -0.08 0.06 -0.07 0.50 -0.13 0.03 14 6 -0.01 -0.01 0.03 0.14 0.01 -0.06 0.11 0.09 -0.04 15 1 0.15 -0.08 0.24 0.34 0.16 0.01 0.10 -0.18 0.15 16 1 -0.11 0.01 -0.15 -0.04 0.06 -0.08 0.56 -0.04 0.05 17 8 0.00 0.01 -0.01 0.00 0.00 -0.01 0.03 0.12 -0.03 18 16 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 -0.04 -0.03 19 8 -0.01 0.00 0.00 0.00 0.00 0.00 -0.07 -0.04 0.02 22 23 24 A A A Frequencies -- 893.3850 897.8457 945.4778 Red. masses -- 4.4393 1.6026 1.5382 Frc consts -- 2.0876 0.7612 0.8101 IR Inten -- 84.1405 16.5374 6.3033 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.12 0.03 -0.04 -0.04 -0.11 -0.02 0.10 0.03 2 6 -0.02 -0.05 0.00 0.04 -0.01 0.08 0.03 -0.02 0.02 3 6 0.04 0.06 0.05 -0.03 0.00 -0.06 0.02 0.00 -0.01 4 6 0.06 0.09 -0.07 0.04 0.00 0.07 -0.03 -0.04 0.05 5 6 0.01 0.00 -0.07 0.04 0.00 0.06 -0.04 -0.02 0.00 6 6 0.04 -0.01 0.00 -0.03 0.00 -0.07 -0.03 0.02 -0.01 7 1 -0.03 -0.13 -0.33 0.31 -0.04 0.53 -0.08 0.09 -0.02 8 1 0.25 0.07 0.10 -0.22 0.00 -0.42 -0.10 -0.04 -0.12 9 1 0.21 -0.10 0.26 -0.16 0.01 -0.32 -0.01 0.03 0.11 10 1 0.08 0.06 -0.08 0.20 0.03 0.33 -0.02 -0.06 0.18 11 6 -0.06 0.11 0.02 0.00 0.03 0.00 0.06 0.04 -0.06 12 1 0.05 0.10 0.16 0.08 -0.04 0.08 0.17 -0.38 0.02 13 1 0.05 0.17 0.30 -0.03 0.06 0.10 -0.23 0.12 0.20 14 6 -0.10 -0.07 0.04 -0.02 0.01 0.00 0.05 -0.11 -0.05 15 1 0.14 -0.12 0.31 -0.15 -0.07 -0.06 0.46 0.40 -0.05 16 1 -0.03 -0.09 0.35 0.10 -0.02 0.02 -0.42 0.05 0.18 17 8 0.10 0.29 -0.03 0.02 0.05 -0.01 0.01 0.02 0.00 18 16 0.01 -0.09 -0.05 0.00 -0.02 -0.01 0.00 -0.01 0.00 19 8 -0.19 -0.09 0.06 -0.04 -0.02 0.01 -0.01 -0.01 0.00 25 26 27 A A A Frequencies -- 955.6338 962.5820 985.6923 Red. masses -- 1.5446 1.5123 1.6817 Frc consts -- 0.8311 0.8256 0.9627 IR Inten -- 3.0123 1.4710 3.7744 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.08 -0.03 -0.03 -0.02 -0.07 0.05 -0.01 0.09 2 6 0.03 -0.01 0.03 0.00 0.00 0.01 -0.01 0.00 -0.02 3 6 -0.03 -0.01 -0.01 0.03 0.01 0.04 0.01 0.00 0.02 4 6 0.03 0.08 -0.07 -0.09 -0.04 -0.10 -0.04 -0.01 -0.07 5 6 0.03 -0.02 0.05 0.02 0.00 0.07 0.06 0.00 0.12 6 6 0.00 -0.02 0.01 0.03 0.02 0.07 -0.07 0.00 -0.14 7 1 0.04 0.08 0.23 0.20 -0.02 0.32 -0.18 -0.01 -0.38 8 1 0.21 0.06 0.16 0.23 -0.03 0.55 0.13 -0.01 0.28 9 1 -0.10 -0.15 -0.28 -0.18 0.08 -0.28 -0.23 0.02 -0.43 10 1 -0.10 -0.11 -0.01 -0.15 0.04 -0.34 0.30 0.01 0.57 11 6 -0.06 -0.06 0.07 0.04 0.04 -0.05 0.01 0.01 -0.01 12 1 -0.21 0.45 -0.03 0.08 -0.31 -0.06 0.01 -0.05 -0.02 13 1 0.34 -0.14 -0.21 -0.20 0.10 0.17 -0.04 0.01 0.01 14 6 0.02 -0.08 -0.03 0.00 0.01 0.00 -0.01 0.01 0.00 15 1 0.26 0.27 -0.07 -0.07 -0.01 -0.05 0.01 -0.05 0.07 16 1 -0.30 0.04 0.12 0.04 -0.01 0.00 0.06 -0.01 0.02 17 8 0.01 0.02 0.00 0.01 0.02 0.00 0.00 -0.01 0.00 18 16 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 19 8 -0.01 -0.01 0.00 -0.01 -0.01 0.00 0.01 0.00 0.00 28 29 30 A A A Frequencies -- 1040.5304 1058.0400 1106.3625 Red. masses -- 1.3833 1.2669 1.7929 Frc consts -- 0.8824 0.8356 1.2930 IR Inten -- 122.5180 19.8543 4.0093 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 -0.02 0.00 0.00 0.00 -0.03 -0.06 0.01 2 6 0.02 0.00 0.04 0.00 0.00 -0.01 -0.01 0.04 0.01 3 6 0.00 0.00 0.00 0.01 0.00 0.04 -0.02 -0.03 0.01 4 6 0.01 0.01 -0.01 0.01 0.02 -0.01 -0.01 0.06 0.00 5 6 0.00 -0.01 0.00 0.01 0.00 0.00 0.10 0.13 -0.05 6 6 0.01 0.00 0.01 0.00 0.00 0.00 0.04 -0.16 -0.02 7 1 0.07 -0.02 0.07 -0.01 0.00 0.01 -0.53 0.07 0.28 8 1 0.04 0.01 0.01 0.03 0.01 0.02 -0.49 0.18 0.27 9 1 0.01 -0.02 0.00 0.01 -0.04 -0.02 0.04 0.34 -0.02 10 1 0.01 0.02 -0.03 0.00 -0.01 0.00 -0.07 -0.29 0.03 11 6 -0.01 0.02 -0.01 -0.08 -0.01 -0.09 0.01 0.01 -0.01 12 1 0.07 0.02 0.10 0.43 0.16 0.56 0.02 -0.05 -0.01 13 1 0.06 0.04 0.11 0.38 0.10 0.47 -0.05 0.02 0.02 14 6 -0.08 0.01 -0.09 0.02 -0.01 0.03 0.00 -0.02 -0.01 15 1 0.43 -0.20 0.55 -0.11 0.06 -0.15 0.06 0.02 0.02 16 1 0.31 -0.08 0.54 -0.11 0.02 -0.13 -0.05 0.00 0.05 17 8 -0.03 -0.05 -0.01 -0.02 -0.03 -0.02 0.00 0.00 0.00 18 16 -0.03 0.02 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 19 8 0.07 0.03 -0.02 0.04 0.02 -0.01 -0.01 0.00 0.00 31 32 33 A A A Frequencies -- 1166.9204 1178.5321 1194.4475 Red. masses -- 1.3701 11.5463 1.0587 Frc consts -- 1.0992 9.4488 0.8899 IR Inten -- 11.9928 266.7449 1.8191 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.07 0.00 0.00 -0.01 0.00 -0.02 0.00 0.01 2 6 -0.02 0.08 0.02 -0.01 0.02 0.01 0.01 -0.04 -0.01 3 6 0.05 0.06 -0.04 0.00 0.04 0.01 0.03 0.03 -0.01 4 6 -0.01 -0.07 0.01 0.00 -0.04 0.00 -0.01 0.01 0.01 5 6 -0.01 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 6 6 0.01 0.01 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 7 1 -0.29 0.02 0.15 -0.11 0.02 0.07 0.24 -0.08 -0.12 8 1 0.28 -0.13 -0.15 0.18 -0.07 -0.10 0.27 -0.05 -0.14 9 1 -0.13 0.53 0.07 -0.05 0.21 0.02 -0.14 0.63 0.08 10 1 0.34 0.45 -0.17 0.13 0.19 -0.07 -0.36 -0.48 0.18 11 6 0.00 -0.05 0.01 -0.04 -0.05 -0.06 -0.01 0.00 0.00 12 1 -0.02 0.05 -0.01 0.19 0.09 0.24 0.00 0.04 0.01 13 1 0.16 -0.07 -0.08 0.18 -0.02 0.14 0.03 0.00 -0.01 14 6 -0.01 -0.05 0.00 -0.01 0.00 -0.04 0.00 0.01 0.00 15 1 0.04 0.05 -0.01 0.11 -0.12 0.20 -0.03 -0.03 0.01 16 1 -0.18 0.01 0.07 -0.03 0.01 0.25 0.02 -0.01 0.00 17 8 0.00 0.01 0.00 -0.11 -0.30 -0.01 0.00 0.00 0.00 18 16 -0.01 -0.01 0.00 0.29 0.24 -0.07 0.00 0.00 0.00 19 8 0.02 0.01 -0.01 -0.47 -0.18 0.16 0.00 0.00 0.00 34 35 36 A A A Frequencies -- 1271.4398 1301.9296 1322.5848 Red. masses -- 1.3234 1.1477 1.2030 Frc consts -- 1.2605 1.1461 1.2398 IR Inten -- 1.0043 27.1113 23.0271 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.03 0.00 -0.03 0.02 0.01 -0.02 0.04 0.01 2 6 -0.04 0.10 0.03 -0.05 -0.03 0.02 0.03 -0.06 -0.02 3 6 0.06 0.07 -0.04 -0.03 -0.04 0.02 0.04 -0.03 -0.02 4 6 0.00 -0.03 0.00 0.03 0.03 -0.02 0.04 0.00 -0.02 5 6 -0.01 -0.02 0.00 0.01 0.00 -0.01 -0.01 -0.06 0.01 6 6 -0.01 -0.03 0.00 0.00 -0.04 0.00 -0.02 0.02 0.01 7 1 0.60 -0.19 -0.30 0.06 -0.01 -0.03 -0.07 0.05 0.04 8 1 -0.57 0.11 0.29 0.12 0.00 -0.06 -0.21 0.05 0.11 9 1 -0.03 0.08 0.02 -0.02 0.16 0.01 -0.08 0.23 0.04 10 1 0.05 0.05 -0.03 0.13 0.15 -0.06 0.08 0.14 -0.04 11 6 -0.01 -0.03 0.01 0.00 0.01 -0.01 0.01 -0.01 -0.01 12 1 -0.01 0.08 0.01 -0.01 0.09 0.01 -0.12 0.61 -0.01 13 1 0.10 -0.04 -0.03 -0.15 0.04 0.09 -0.52 0.14 0.33 14 6 -0.01 -0.03 0.00 -0.03 0.00 0.01 0.02 0.02 0.00 15 1 0.11 0.13 -0.01 0.33 0.51 -0.10 -0.11 -0.16 0.02 16 1 -0.05 -0.01 0.00 0.57 -0.16 -0.36 -0.10 0.04 0.07 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 38 39 A A A Frequencies -- 1359.6655 1382.1784 1448.0960 Red. masses -- 1.9045 1.9545 6.5212 Frc consts -- 2.0745 2.2000 8.0570 IR Inten -- 7.2077 14.5307 16.7514 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 -0.09 -0.04 -0.06 0.01 0.03 0.18 -0.15 -0.09 2 6 -0.04 0.09 0.03 -0.04 0.09 0.02 -0.11 0.35 0.06 3 6 0.08 0.06 -0.05 -0.07 -0.07 0.03 -0.25 -0.28 0.12 4 6 -0.10 -0.06 0.05 -0.05 0.02 0.03 0.22 0.06 -0.12 5 6 -0.03 0.07 0.01 0.04 0.14 -0.02 -0.07 -0.18 0.03 6 6 0.04 0.07 -0.02 -0.01 -0.14 0.01 0.00 0.19 0.00 7 1 -0.21 0.01 0.11 0.45 -0.13 -0.22 -0.07 -0.02 0.04 8 1 0.13 -0.09 -0.06 0.48 -0.10 -0.25 -0.02 0.05 0.02 9 1 0.08 -0.42 -0.04 0.09 -0.15 -0.05 -0.15 0.39 0.08 10 1 -0.28 -0.36 0.14 0.14 0.09 -0.07 -0.29 -0.25 0.14 11 6 0.04 -0.07 -0.01 0.06 -0.05 -0.03 0.05 0.01 -0.02 12 1 -0.06 0.45 -0.02 0.01 0.20 -0.02 0.02 -0.12 -0.02 13 1 -0.27 0.03 0.20 -0.29 0.03 0.17 -0.22 0.02 0.09 14 6 -0.06 -0.04 0.02 0.08 0.02 -0.04 0.05 -0.02 -0.03 15 1 0.13 0.23 -0.02 -0.04 -0.17 0.03 0.06 0.04 0.00 16 1 0.11 -0.07 -0.09 -0.24 0.10 0.15 -0.22 0.09 0.10 17 8 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 0.00 18 16 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 1572.7526 1651.1051 1658.8573 Red. masses -- 8.3361 9.6260 9.8551 Frc consts -- 12.1487 15.4613 15.9782 IR Inten -- 140.3221 98.4382 18.1407 Atom AN X Y Z X Y Z X Y Z 1 6 0.17 0.03 -0.08 -0.03 0.02 0.01 0.32 0.13 -0.16 2 6 -0.31 -0.25 0.13 0.44 0.10 -0.19 0.21 0.05 -0.09 3 6 -0.24 0.39 0.09 -0.37 0.26 0.15 0.06 -0.09 -0.02 4 6 0.15 -0.09 -0.07 -0.04 0.08 0.02 0.25 -0.26 -0.13 5 6 -0.07 0.07 0.03 0.10 -0.12 -0.05 -0.20 0.37 0.10 6 6 -0.10 -0.04 0.05 -0.04 0.00 0.02 -0.35 -0.24 0.17 7 1 -0.21 0.11 0.09 0.11 -0.02 -0.05 0.09 0.16 -0.04 8 1 -0.22 0.01 0.10 -0.07 0.08 0.02 0.01 -0.18 0.00 9 1 -0.07 0.08 0.03 0.06 0.09 -0.03 -0.17 0.10 0.09 10 1 -0.09 -0.02 0.04 0.05 0.10 -0.02 -0.19 0.03 0.10 11 6 0.15 -0.25 -0.11 0.25 -0.26 -0.11 -0.08 0.08 0.03 12 1 0.22 0.06 0.05 0.19 0.07 -0.08 -0.06 -0.02 0.03 13 1 0.07 -0.18 0.02 -0.08 -0.16 0.08 0.00 0.05 -0.02 14 6 0.20 0.14 -0.14 -0.32 -0.12 0.14 -0.18 -0.06 0.08 15 1 0.15 -0.18 0.13 -0.15 0.14 0.05 -0.10 0.07 0.04 16 1 0.14 0.10 0.06 0.00 -0.18 -0.04 0.00 -0.09 -0.03 17 8 0.04 0.05 0.02 0.01 0.00 0.01 0.00 0.00 0.00 18 16 0.00 -0.03 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1734.3215 2707.7556 2709.9388 Red. masses -- 9.6141 1.0962 1.0939 Frc consts -- 17.0380 4.7355 4.7332 IR Inten -- 48.6680 34.7987 63.6254 Atom AN X Y Z X Y Z X Y Z 1 6 0.39 0.07 -0.20 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.10 0.02 0.05 0.00 0.00 0.00 0.00 0.01 0.00 3 6 0.10 -0.02 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.33 0.25 0.17 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.28 -0.28 -0.14 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.36 -0.14 0.18 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.04 0.18 0.02 0.00 -0.01 0.00 0.01 0.05 -0.01 8 1 0.11 0.14 -0.05 -0.01 -0.05 0.00 0.00 0.00 0.00 9 1 0.09 0.25 -0.04 0.01 0.00 -0.01 0.00 0.00 0.00 10 1 0.02 0.27 -0.01 0.00 0.00 0.00 0.01 -0.01 -0.01 11 6 -0.01 0.02 0.01 -0.05 -0.05 0.05 -0.01 -0.01 0.01 12 1 -0.01 0.01 -0.01 0.59 0.08 -0.49 0.08 0.01 -0.07 13 1 0.01 0.02 0.00 0.03 0.59 -0.14 0.00 0.09 -0.02 14 6 0.02 0.01 -0.01 0.00 -0.01 -0.01 -0.03 0.07 0.04 15 1 0.02 0.01 0.01 -0.07 0.06 0.07 0.49 -0.40 -0.53 16 1 0.00 0.02 0.00 0.02 0.08 0.00 -0.16 -0.52 0.03 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 2743.8992 2746.8385 2756.4966 Red. masses -- 1.0704 1.0698 1.0720 Frc consts -- 4.7482 4.7558 4.7993 IR Inten -- 62.5687 50.1961 71.8206 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 0.00 0.01 0.02 0.00 -0.01 -0.06 0.01 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 -0.05 0.00 -0.01 -0.05 0.00 0.00 -0.01 0.00 5 6 0.02 0.01 -0.01 0.01 -0.01 0.00 -0.03 -0.01 0.02 6 6 -0.03 0.02 0.01 0.04 -0.03 -0.02 0.02 -0.02 -0.01 7 1 0.08 0.34 -0.04 -0.08 -0.35 0.04 0.17 0.75 -0.08 8 1 0.12 0.67 -0.06 0.11 0.62 -0.06 0.02 0.11 -0.01 9 1 -0.32 -0.09 0.16 -0.06 -0.02 0.03 0.40 0.12 -0.20 10 1 0.35 -0.33 -0.17 -0.45 0.43 0.23 -0.25 0.23 0.12 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 12 1 0.04 0.01 -0.03 0.04 0.01 -0.04 0.05 0.01 -0.04 13 1 0.00 0.01 0.00 0.00 -0.03 0.01 -0.01 -0.08 0.02 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 15 1 -0.02 0.01 0.02 0.02 -0.01 -0.02 -0.06 0.06 0.07 16 1 0.01 0.02 0.00 0.00 0.00 0.00 -0.02 -0.10 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 2761.2207 2765.5664 2776.0073 Red. masses -- 1.0566 1.0746 1.0549 Frc consts -- 4.7463 4.8426 4.7895 IR Inten -- 225.1259 209.4736 111.9679 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 0.01 0.02 0.00 0.00 -0.01 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 -0.01 -0.02 0.00 0.00 0.01 0.00 5 6 0.01 0.00 -0.01 -0.05 -0.01 0.03 0.01 0.00 0.00 6 6 0.01 -0.01 -0.01 -0.02 0.01 0.01 0.01 -0.01 0.00 7 1 0.04 0.19 -0.02 -0.05 -0.25 0.03 0.04 0.17 -0.02 8 1 -0.01 -0.04 0.00 0.05 0.30 -0.03 -0.01 -0.08 0.01 9 1 -0.18 -0.05 0.09 0.65 0.19 -0.33 -0.11 -0.03 0.05 10 1 -0.13 0.13 0.07 0.22 -0.21 -0.11 -0.08 0.08 0.04 11 6 0.03 -0.05 -0.01 0.01 -0.01 0.00 -0.01 0.01 0.00 12 1 -0.44 -0.10 0.37 -0.13 -0.03 0.11 0.10 0.02 -0.09 13 1 0.07 0.70 -0.19 0.02 0.21 -0.06 -0.02 -0.17 0.05 14 6 0.00 -0.01 0.00 -0.01 -0.01 0.01 -0.04 -0.04 0.03 15 1 0.03 -0.03 -0.04 0.09 -0.09 -0.10 0.29 -0.28 -0.33 16 1 0.03 0.11 0.00 0.06 0.23 0.00 0.19 0.76 -0.01 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - 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 1 and mass 1.00783 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 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 8 and mass 15.99491 Atom 18 has atomic number 16 and mass 31.97207 Atom 19 has atomic number 8 and mass 15.99491 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 897.235002612.423613048.91574 X 0.99981 -0.00227 -0.01922 Y 0.00237 0.99998 0.00494 Z 0.01921 -0.00499 0.99980 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09653 0.03315 0.02841 Rotational constants (GHZ): 2.01145 0.69083 0.59193 1 imaginary frequencies ignored. Zero-point vibrational energy 346301.5 (Joules/Mol) 82.76804 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 95.10 138.11 155.04 227.82 314.04 (Kelvin) 344.23 419.90 437.36 500.76 603.77 628.09 644.94 704.13 803.14 1018.04 1025.39 1075.43 1170.86 1183.21 1230.84 1285.38 1291.80 1360.33 1374.94 1384.94 1418.19 1497.09 1522.28 1591.81 1678.94 1695.64 1718.54 1829.32 1873.18 1902.90 1956.25 1988.64 2083.48 2262.84 2375.57 2386.72 2495.30 3895.85 3898.99 3947.85 3952.08 3965.98 3972.78 3979.03 3994.05 Zero-point correction= 0.131899 (Hartree/Particle) Thermal correction to Energy= 0.142127 Thermal correction to Enthalpy= 0.143071 Thermal correction to Gibbs Free Energy= 0.095805 Sum of electronic and zero-point Energies= 0.128171 Sum of electronic and thermal Energies= 0.138399 Sum of electronic and thermal Enthalpies= 0.139343 Sum of electronic and thermal Free Energies= 0.092077 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 89.186 38.223 99.480 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 30.348 Vibrational 87.408 32.262 27.867 Vibration 1 0.598 1.970 4.266 Vibration 2 0.603 1.952 3.534 Vibration 3 0.606 1.943 3.309 Vibration 4 0.621 1.893 2.570 Vibration 5 0.646 1.813 1.973 Vibration 6 0.657 1.780 1.808 Vibration 7 0.687 1.689 1.463 Vibration 8 0.695 1.666 1.395 Vibration 9 0.726 1.579 1.175 Vibration 10 0.782 1.428 0.893 Vibration 11 0.797 1.391 0.838 Vibration 12 0.807 1.365 0.801 Vibration 13 0.845 1.274 0.685 Vibration 14 0.914 1.122 0.527 Q Log10(Q) Ln(Q) Total Bot 0.856949D-44 -44.067045 -101.468121 Total V=0 0.400198D+17 16.602275 38.228152 Vib (Bot) 0.104604D-57 -57.980453 -133.504927 Vib (Bot) 1 0.312194D+01 0.494425 1.138455 Vib (Bot) 2 0.213958D+01 0.330328 0.760609 Vib (Bot) 3 0.190150D+01 0.279096 0.642642 Vib (Bot) 4 0.127743D+01 0.106336 0.244847 Vib (Bot) 5 0.906885D+00 -0.042448 -0.097740 Vib (Bot) 6 0.819835D+00 -0.086273 -0.198652 Vib (Bot) 7 0.654603D+00 -0.184022 -0.423726 Vib (Bot) 8 0.624215D+00 -0.204666 -0.471261 Vib (Bot) 9 0.530778D+00 -0.275087 -0.633412 Vib (Bot) 10 0.418541D+00 -0.378262 -0.870980 Vib (Bot) 11 0.397086D+00 -0.401116 -0.923603 Vib (Bot) 12 0.383110D+00 -0.416677 -0.959434 Vib (Bot) 13 0.338976D+00 -0.469832 -1.081827 Vib (Bot) 14 0.278913D+00 -0.554531 -1.276856 Vib (V=0) 0.488503D+03 2.688867 6.191345 Vib (V=0) 1 0.366173D+01 0.563686 1.297935 Vib (V=0) 2 0.269723D+01 0.430917 0.992224 Vib (V=0) 3 0.246614D+01 0.392017 0.902653 Vib (V=0) 4 0.187179D+01 0.272258 0.626897 Vib (V=0) 5 0.153559D+01 0.186274 0.428913 Vib (V=0) 6 0.146028D+01 0.164435 0.378625 Vib (V=0) 7 0.132371D+01 0.121794 0.280442 Vib (V=0) 8 0.129978D+01 0.113869 0.262193 Vib (V=0) 9 0.122919D+01 0.089621 0.206359 Vib (V=0) 10 0.115206D+01 0.061474 0.141548 Vib (V=0) 11 0.113850D+01 0.056331 0.129708 Vib (V=0) 12 0.112990D+01 0.053040 0.122128 Vib (V=0) 13 0.110407D+01 0.042998 0.099006 Vib (V=0) 14 0.107253D+01 0.030410 0.070022 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.956961D+06 5.980894 13.771517 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000014040 -0.000002634 0.000005497 2 6 0.000016451 -0.000001926 -0.000011039 3 6 0.000007371 0.000011020 -0.000000431 4 6 -0.000012962 0.000008169 0.000005824 5 6 0.000008170 -0.000012329 -0.000004257 6 6 0.000012627 0.000008185 -0.000006104 7 1 -0.000000548 -0.000000146 0.000000810 8 1 -0.000000651 0.000000362 0.000000087 9 1 0.000000346 -0.000000637 -0.000000296 10 1 0.000001005 0.000000379 0.000000579 11 6 -0.000000574 -0.000001501 -0.000001993 12 1 -0.000000023 0.000001057 0.000002044 13 1 -0.000000729 -0.000000729 -0.000001917 14 6 -0.000013533 -0.000013674 0.000008694 15 1 -0.000003412 0.000003128 -0.000004867 16 1 -0.000006776 0.000003172 -0.000003675 17 8 0.000005881 0.000016411 0.000001150 18 16 0.000000498 -0.000015722 0.000012793 19 8 0.000000897 -0.000002586 -0.000002900 ------------------------------------------------------------------- Cartesian Forces: Max 0.000016451 RMS 0.000007119 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000021645 RMS 0.000004033 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 --- -0.02671 0.00293 0.00636 0.00849 0.01084 Eigenvalues --- 0.01255 0.01590 0.01883 0.02046 0.02171 Eigenvalues --- 0.02279 0.02373 0.02423 0.02886 0.03047 Eigenvalues --- 0.03227 0.03927 0.04592 0.04706 0.05516 Eigenvalues --- 0.05718 0.05927 0.06533 0.07017 0.10320 Eigenvalues --- 0.10940 0.11007 0.11114 0.11246 0.14343 Eigenvalues --- 0.14807 0.15019 0.16421 0.25915 0.25979 Eigenvalues --- 0.26167 0.26246 0.27269 0.27555 0.27791 Eigenvalues --- 0.28035 0.32284 0.36419 0.39745 0.42075 Eigenvalues --- 0.44611 0.51094 0.61547 0.63329 0.64084 Eigenvalues --- 0.70801 Eigenvectors required to have negative eigenvalues: R15 R18 D23 D16 D26 1 -0.71392 -0.48732 0.21613 -0.19364 0.18163 D13 A23 R19 A29 R7 1 -0.16436 0.14189 0.10598 0.09739 0.08544 Angle between quadratic step and forces= 79.23 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00016836 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76111 0.00000 0.00000 -0.00002 -0.00002 2.76110 R2 2.55915 0.00001 0.00000 0.00002 0.00002 2.55917 R3 2.05839 0.00000 0.00000 0.00000 0.00000 2.05839 R4 2.75781 0.00001 0.00000 0.00004 0.00004 2.75785 R5 2.59238 0.00002 0.00000 0.00002 0.00002 2.59240 R6 2.75658 0.00000 0.00000 -0.00001 -0.00001 2.75657 R7 2.58995 0.00000 0.00000 -0.00002 -0.00002 2.58993 R8 2.55899 0.00001 0.00000 0.00002 0.00002 2.55901 R9 2.06101 0.00000 0.00000 0.00000 0.00000 2.06101 R10 2.73634 0.00000 0.00000 -0.00001 -0.00001 2.73633 R11 2.05540 0.00000 0.00000 0.00000 0.00000 2.05540 R12 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R13 2.04830 0.00000 0.00000 0.00000 0.00000 2.04830 R14 2.04805 0.00000 0.00000 0.00000 0.00000 2.04805 R15 3.92581 0.00000 0.00000 0.00021 0.00021 3.92602 R16 2.05048 0.00000 0.00000 0.00001 0.00001 2.05049 R17 2.04582 0.00000 0.00000 -0.00001 -0.00001 2.04580 R18 4.43929 -0.00001 0.00000 -0.00007 -0.00007 4.43921 R19 2.74753 0.00002 0.00000 0.00000 0.00000 2.74753 R20 2.69830 0.00000 0.00000 -0.00002 -0.00002 2.69828 A1 2.12249 0.00000 0.00000 0.00000 0.00000 2.12249 A2 2.04207 0.00000 0.00000 0.00000 0.00000 2.04207 A3 2.11845 0.00000 0.00000 0.00000 0.00000 2.11846 A4 2.05097 0.00000 0.00000 0.00001 0.00001 2.05097 A5 2.10301 0.00000 0.00000 0.00001 0.00001 2.10303 A6 2.12254 0.00000 0.00000 -0.00002 -0.00002 2.12252 A7 2.06226 0.00000 0.00000 -0.00001 -0.00001 2.06225 A8 2.11015 0.00000 0.00000 0.00001 0.00001 2.11016 A9 2.10299 0.00000 0.00000 0.00000 0.00000 2.10299 A10 2.12386 0.00000 0.00000 0.00000 0.00000 2.12387 A11 2.04202 0.00000 0.00000 0.00000 0.00000 2.04202 A12 2.11725 0.00000 0.00000 0.00000 0.00000 2.11725 A13 2.09759 0.00000 0.00000 0.00000 0.00000 2.09759 A14 2.12717 0.00000 0.00000 0.00000 0.00000 2.12717 A15 2.05843 0.00000 0.00000 0.00000 0.00000 2.05843 A16 2.10878 0.00000 0.00000 0.00000 0.00000 2.10878 A17 2.12109 0.00000 0.00000 0.00000 0.00000 2.12109 A18 2.05331 0.00000 0.00000 0.00000 0.00000 2.05331 A19 2.16437 0.00000 0.00000 0.00001 0.00001 2.16438 A20 2.13121 0.00000 0.00000 0.00000 0.00000 2.13122 A21 1.67302 0.00000 0.00000 0.00002 0.00002 1.67305 A22 1.97823 0.00000 0.00000 0.00000 0.00000 1.97823 A23 1.43294 0.00000 0.00000 -0.00005 -0.00005 1.43289 A24 1.72908 0.00000 0.00000 -0.00005 -0.00005 1.72903 A25 2.14666 0.00000 0.00000 -0.00002 -0.00002 2.14664 A26 2.12631 0.00000 0.00000 0.00008 0.00008 2.12638 A27 1.71907 0.00000 0.00000 -0.00004 -0.00004 1.71902 A28 1.94796 0.00000 0.00000 0.00002 0.00002 1.94797 A29 1.50480 0.00000 0.00000 -0.00007 -0.00007 1.50473 A30 1.81133 0.00000 0.00000 -0.00011 -0.00011 1.81122 A31 2.12825 0.00000 0.00000 -0.00002 -0.00002 2.12823 A32 1.68585 0.00000 0.00000 0.00003 0.00003 1.68587 A33 1.73556 0.00000 0.00000 0.00005 0.00005 1.73560 A34 2.24684 0.00000 0.00000 0.00012 0.00012 2.24697 D1 0.01013 0.00000 0.00000 -0.00008 -0.00008 0.01004 D2 3.02989 0.00000 0.00000 -0.00007 -0.00007 3.02983 D3 3.13220 0.00000 0.00000 -0.00009 -0.00009 3.13211 D4 -0.13122 0.00000 0.00000 -0.00008 -0.00008 -0.13130 D5 -0.02013 0.00000 0.00000 0.00000 0.00000 -0.02013 D6 3.12236 0.00000 0.00000 -0.00002 -0.00002 3.12234 D7 -3.14135 0.00000 0.00000 0.00001 0.00001 -3.14134 D8 0.00114 0.00000 0.00000 -0.00001 -0.00001 0.00113 D9 0.01396 0.00000 0.00000 0.00012 0.00012 0.01407 D10 3.02238 0.00000 0.00000 0.00011 0.00011 3.02249 D11 -3.00436 0.00000 0.00000 0.00010 0.00010 -3.00427 D12 0.00406 0.00000 0.00000 0.00009 0.00009 0.00415 D13 2.77211 0.00000 0.00000 0.00014 0.00014 2.77225 D14 0.03369 0.00000 0.00000 -0.00010 -0.00010 0.03359 D15 -1.92280 0.00000 0.00000 0.00003 0.00003 -1.92277 D16 -0.49639 0.00000 0.00000 0.00016 0.00016 -0.49622 D17 3.04838 0.00000 0.00000 -0.00008 -0.00008 3.04830 D18 1.09189 0.00000 0.00000 0.00005 0.00005 1.09194 D19 -0.02946 0.00000 0.00000 -0.00007 -0.00007 -0.02953 D20 3.12329 0.00000 0.00000 -0.00007 -0.00007 3.12322 D21 -3.03846 0.00000 0.00000 -0.00006 -0.00006 -3.03852 D22 0.11429 0.00000 0.00000 -0.00006 -0.00006 0.11423 D23 0.39432 0.00000 0.00000 -0.00004 -0.00004 0.39428 D24 -2.90385 0.00000 0.00000 0.00005 0.00005 -2.90380 D25 -1.07889 0.00000 0.00000 0.00001 0.00001 -1.07889 D26 -2.88354 0.00000 0.00000 -0.00005 -0.00005 -2.88359 D27 0.10147 0.00000 0.00000 0.00004 0.00004 0.10151 D28 1.92643 0.00000 0.00000 0.00000 0.00000 1.92643 D29 0.02044 0.00000 0.00000 -0.00002 -0.00002 0.02043 D30 -3.12318 0.00000 0.00000 -0.00001 -0.00001 -3.12319 D31 -3.13279 0.00000 0.00000 -0.00002 -0.00002 -3.13280 D32 0.00678 0.00000 0.00000 -0.00001 -0.00001 0.00677 D33 0.00479 0.00000 0.00000 0.00005 0.00005 0.00484 D34 -3.13766 0.00000 0.00000 0.00007 0.00007 -3.13759 D35 -3.13485 0.00000 0.00000 0.00004 0.00004 -3.13481 D36 0.00588 0.00000 0.00000 0.00006 0.00006 0.00595 D37 0.98881 0.00000 0.00000 -0.00036 -0.00036 0.98845 D38 -1.16844 0.00000 0.00000 -0.00037 -0.00037 -1.16881 D39 -3.13224 0.00000 0.00000 -0.00036 -0.00036 -3.13261 D40 -0.88383 0.00000 0.00000 -0.00030 -0.00030 -0.88413 D41 3.11074 0.00000 0.00000 -0.00045 -0.00045 3.11029 D42 1.25970 0.00000 0.00000 -0.00033 -0.00033 1.25937 D43 -1.02891 0.00000 0.00000 -0.00048 -0.00048 -1.02939 D44 -3.08033 0.00000 0.00000 -0.00033 -0.00033 -3.08066 D45 0.91424 0.00000 0.00000 -0.00048 -0.00048 0.91376 D46 -0.06017 0.00000 0.00000 0.00040 0.00040 -0.05978 D47 1.81989 0.00000 0.00000 0.00053 0.00053 1.82042 Item Value Threshold Converged? Maximum Force 0.000022 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000902 0.001800 YES RMS Displacement 0.000168 0.001200 YES Predicted change in Energy=-5.471587D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4611 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3542 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0893 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4594 -DE/DX = 0.0 ! ! R5 R(2,14) 1.3718 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4587 -DE/DX = 0.0 ! ! R7 R(3,11) 1.3705 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3542 -DE/DX = 0.0 ! ! R9 R(4,8) 1.0906 -DE/DX = 0.0 ! ! R10 R(5,6) 1.448 -DE/DX = 0.0 ! ! R11 R(5,9) 1.0877 -DE/DX = 0.0 ! ! R12 R(6,10) 1.0902 -DE/DX = 0.0 ! ! R13 R(11,12) 1.0839 -DE/DX = 0.0 ! ! R14 R(11,13) 1.0838 -DE/DX = 0.0 ! ! R15 R(11,17) 2.0775 -DE/DX = 0.0 ! ! R16 R(14,15) 1.0851 -DE/DX = 0.0 ! ! R17 R(14,16) 1.0826 -DE/DX = 0.0 ! ! R18 R(14,18) 2.3492 -DE/DX = 0.0 ! ! R19 R(17,18) 1.4539 -DE/DX = 0.0 ! ! R20 R(18,19) 1.4279 -DE/DX = 0.0 ! ! A1 A(2,1,6) 121.6096 -DE/DX = 0.0 ! ! A2 A(2,1,7) 117.0022 -DE/DX = 0.0 ! ! A3 A(6,1,7) 121.3785 -DE/DX = 0.0 ! ! A4 A(1,2,3) 117.5118 -DE/DX = 0.0 ! ! A5 A(1,2,14) 120.4938 -DE/DX = 0.0 ! ! A6 A(3,2,14) 121.6125 -DE/DX = 0.0 ! ! A7 A(2,3,4) 118.1587 -DE/DX = 0.0 ! ! A8 A(2,3,11) 120.9028 -DE/DX = 0.0 ! ! A9 A(4,3,11) 120.4922 -DE/DX = 0.0 ! ! A10 A(3,4,5) 121.6885 -DE/DX = 0.0 ! ! A11 A(3,4,8) 116.999 -DE/DX = 0.0 ! ! A12 A(5,4,8) 121.3093 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.1829 -DE/DX = 0.0 ! ! A14 A(4,5,9) 121.8778 -DE/DX = 0.0 ! ! A15 A(6,5,9) 117.9392 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.8244 -DE/DX = 0.0 ! ! A17 A(1,6,10) 121.5297 -DE/DX = 0.0 ! ! A18 A(5,6,10) 117.6459 -DE/DX = 0.0 ! ! A19 A(3,11,12) 124.0091 -DE/DX = 0.0 ! ! A20 A(3,11,13) 122.1095 -DE/DX = 0.0 ! ! A21 A(3,11,17) 95.8572 -DE/DX = 0.0 ! ! A22 A(12,11,13) 113.3442 -DE/DX = 0.0 ! ! A23 A(12,11,17) 82.1014 -DE/DX = 0.0 ! ! A24 A(13,11,17) 99.0688 -DE/DX = 0.0 ! ! A25 A(2,14,15) 122.9946 -DE/DX = 0.0 ! ! A26 A(2,14,16) 121.8283 -DE/DX = 0.0 ! ! A27 A(2,14,18) 98.4953 -DE/DX = 0.0 ! ! A28 A(15,14,16) 111.6096 -DE/DX = 0.0 ! ! A29 A(15,14,18) 86.2185 -DE/DX = 0.0 ! ! A30 A(16,14,18) 103.7816 -DE/DX = 0.0 ! ! A31 A(11,17,18) 121.94 -DE/DX = 0.0 ! ! A32 A(14,18,17) 96.5919 -DE/DX = 0.0 ! ! A33 A(14,18,19) 99.44 -DE/DX = 0.0 ! ! A34 A(17,18,19) 128.7346 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.5803 -DE/DX = 0.0 ! ! D2 D(6,1,2,14) 173.6001 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 179.4619 -DE/DX = 0.0 ! ! D4 D(7,1,2,14) -7.5183 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -1.1531 -DE/DX = 0.0 ! ! D6 D(2,1,6,10) 178.898 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) -179.9859 -DE/DX = 0.0 ! ! D8 D(7,1,6,10) 0.0652 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.7996 -DE/DX = 0.0 ! ! D10 D(1,2,3,11) 173.1697 -DE/DX = 0.0 ! ! D11 D(14,2,3,4) -172.1373 -DE/DX = 0.0 ! ! D12 D(14,2,3,11) 0.2328 -DE/DX = 0.0 ! ! D13 D(1,2,14,15) 158.8303 -DE/DX = 0.0 ! ! D14 D(1,2,14,16) 1.9303 -DE/DX = 0.0 ! ! D15 D(1,2,14,18) -110.1685 -DE/DX = 0.0 ! ! D16 D(3,2,14,15) -28.4408 -DE/DX = 0.0 ! ! D17 D(3,2,14,16) 174.6593 -DE/DX = 0.0 ! ! D18 D(3,2,14,18) 62.5604 -DE/DX = 0.0 ! ! D19 D(2,3,4,5) -1.6881 -DE/DX = 0.0 ! ! D20 D(2,3,4,8) 178.9512 -DE/DX = 0.0 ! ! D21 D(11,3,4,5) -174.0908 -DE/DX = 0.0 ! ! D22 D(11,3,4,8) 6.5485 -DE/DX = 0.0 ! ! D23 D(2,3,11,12) 22.5929 -DE/DX = 0.0 ! ! D24 D(2,3,11,13) -166.3786 -DE/DX = 0.0 ! ! D25 D(2,3,11,17) -61.816 -DE/DX = 0.0 ! ! D26 D(4,3,11,12) -165.2147 -DE/DX = 0.0 ! ! D27 D(4,3,11,13) 5.8138 -DE/DX = 0.0 ! ! D28 D(4,3,11,17) 110.3764 -DE/DX = 0.0 ! ! D29 D(3,4,5,6) 1.1713 -DE/DX = 0.0 ! ! D30 D(3,4,5,9) -178.945 -DE/DX = 0.0 ! ! D31 D(8,4,5,6) -179.4954 -DE/DX = 0.0 ! ! D32 D(8,4,5,9) 0.3883 -DE/DX = 0.0 ! ! D33 D(4,5,6,1) 0.2744 -DE/DX = 0.0 ! ! D34 D(4,5,6,10) -179.7747 -DE/DX = 0.0 ! ! D35 D(9,5,6,1) -179.6138 -DE/DX = 0.0 ! ! D36 D(9,5,6,10) 0.3371 -DE/DX = 0.0 ! ! D37 D(3,11,17,18) 56.6549 -DE/DX = 0.0 ! ! D38 D(12,11,17,18) -66.9466 -DE/DX = 0.0 ! ! D39 D(13,11,17,18) -179.4643 -DE/DX = 0.0 ! ! D40 D(2,14,18,17) -50.6398 -DE/DX = 0.0 ! ! D41 D(2,14,18,19) 178.2326 -DE/DX = 0.0 ! ! D42 D(15,14,18,17) 72.1754 -DE/DX = 0.0 ! ! D43 D(15,14,18,19) -58.9523 -DE/DX = 0.0 ! ! D44 D(16,14,18,17) -176.4901 -DE/DX = 0.0 ! ! D45 D(16,14,18,19) 52.3822 -DE/DX = 0.0 ! ! D46 D(11,17,18,14) -3.4476 -DE/DX = 0.0 ! ! 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Job cpu time: 0 days 0 hours 0 minutes 6.0 seconds. File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Jan 26 09:37:29 2018.