Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 12864. 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 08-Feb-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=H:\Computational Labs\Transition States - 3rd Year\Exercise3\daexo\exo_gues sts_tsberny_pm6.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 2.64334 -1.25671 -0.41889 C 1.46608 -1.56829 0.16795 C 0.55472 -0.53502 0.66338 C 0.95128 0.86745 0.47013 C 2.23628 1.12922 -0.18403 C 3.0419 0.12777 -0.59996 H -1.24656 -0.21411 1.80864 H 3.32793 -2.02795 -0.77267 H 1.15954 -2.60428 0.31025 C -0.66741 -0.87629 1.16929 C 0.11598 1.89198 0.77654 H 2.51494 2.17553 -0.31623 H 4.00015 0.32032 -1.07823 H 0.32167 2.91673 0.49286 S -2.00191 -0.18822 -0.57303 O -1.52863 1.17169 -0.64492 O -3.26309 -0.68633 -0.12775 H -0.79215 1.79258 1.35781 H -0.97426 -1.91084 1.28107 Add virtual bond connecting atoms C10 and S15 Dist= 4.35D+00. Add virtual bond connecting atoms C11 and O16 Dist= 4.33D+00. Add virtual bond connecting atoms H18 and O16 Dist= 4.20D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3518 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.452 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.0902 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4641 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.0897 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4702 calculate D2E/DX2 analytically ! ! R7 R(3,10) 1.366 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4655 calculate D2E/DX2 analytically ! ! R9 R(4,11) 1.3569 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3509 calculate D2E/DX2 analytically ! ! R11 R(5,12) 1.0908 calculate D2E/DX2 analytically ! ! R12 R(6,13) 1.0881 calculate D2E/DX2 analytically ! ! R13 R(7,10) 1.0875 calculate D2E/DX2 analytically ! ! R14 R(10,15) 2.3 calculate D2E/DX2 analytically ! ! R15 R(10,19) 1.0849 calculate D2E/DX2 analytically ! ! R16 R(11,14) 1.083 calculate D2E/DX2 analytically ! ! R17 R(11,16) 2.29 calculate D2E/DX2 analytically ! ! R18 R(11,18) 1.0828 calculate D2E/DX2 analytically ! ! R19 R(15,16) 1.4417 calculate D2E/DX2 analytically ! ! R20 R(15,17) 1.4272 calculate D2E/DX2 analytically ! ! R21 R(16,18) 2.2224 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.8602 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 121.6456 calculate D2E/DX2 analytically ! ! A3 A(6,1,8) 117.4942 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 121.7565 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 121.3856 calculate D2E/DX2 analytically ! ! A6 A(3,2,9) 116.8491 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 117.4413 calculate D2E/DX2 analytically ! ! A8 A(2,3,10) 120.391 calculate D2E/DX2 analytically ! ! A9 A(4,3,10) 121.8914 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 117.7472 calculate D2E/DX2 analytically ! ! A11 A(3,4,11) 121.6364 calculate D2E/DX2 analytically ! ! A12 A(5,4,11) 120.3771 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 121.8654 calculate D2E/DX2 analytically ! ! A14 A(4,5,12) 116.7072 calculate D2E/DX2 analytically ! ! A15 A(6,5,12) 121.4269 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 120.3142 calculate D2E/DX2 analytically ! ! A17 A(1,6,13) 117.7263 calculate D2E/DX2 analytically ! ! A18 A(5,6,13) 121.9594 calculate D2E/DX2 analytically ! ! A19 A(3,10,7) 122.8243 calculate D2E/DX2 analytically ! ! A20 A(3,10,15) 99.4278 calculate D2E/DX2 analytically ! ! A21 A(3,10,19) 121.9686 calculate D2E/DX2 analytically ! ! A22 A(7,10,15) 87.3752 calculate D2E/DX2 analytically ! ! A23 A(7,10,19) 111.6815 calculate D2E/DX2 analytically ! ! A24 A(15,10,19) 101.4918 calculate D2E/DX2 analytically ! ! A25 A(4,11,14) 122.572 calculate D2E/DX2 analytically ! ! A26 A(4,11,16) 93.6945 calculate D2E/DX2 analytically ! ! A27 A(4,11,18) 124.6238 calculate D2E/DX2 analytically ! ! A28 A(14,11,16) 105.749 calculate D2E/DX2 analytically ! ! A29 A(14,11,18) 112.7532 calculate D2E/DX2 analytically ! ! A30 A(10,15,16) 97.4402 calculate D2E/DX2 analytically ! ! A31 A(10,15,17) 99.9021 calculate D2E/DX2 analytically ! ! A32 A(16,15,17) 129.4086 calculate D2E/DX2 analytically ! ! A33 A(11,16,15) 120.0992 calculate D2E/DX2 analytically ! ! A34 A(15,16,18) 109.1103 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -0.9705 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,9) -179.8545 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,3) 178.9972 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,9) 0.1132 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -0.1044 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,13) 179.9874 calculate D2E/DX2 analytically ! ! D7 D(8,1,6,5) 179.9266 calculate D2E/DX2 analytically ! ! D8 D(8,1,6,13) 0.0184 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) 1.4664 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,10) 175.5426 calculate D2E/DX2 analytically ! ! D11 D(9,2,3,4) -179.6014 calculate D2E/DX2 analytically ! ! D12 D(9,2,3,10) -5.5252 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) -0.9236 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,11) 173.474 calculate D2E/DX2 analytically ! ! D15 D(10,3,4,5) -174.9049 calculate D2E/DX2 analytically ! ! D16 D(10,3,4,11) -0.5074 calculate D2E/DX2 analytically ! ! D17 D(2,3,10,7) 161.1295 calculate D2E/DX2 analytically ! ! D18 D(2,3,10,15) -105.8973 calculate D2E/DX2 analytically ! ! D19 D(2,3,10,19) 4.0827 calculate D2E/DX2 analytically ! ! D20 D(4,3,10,7) -25.0635 calculate D2E/DX2 analytically ! ! D21 D(4,3,10,15) 67.9097 calculate D2E/DX2 analytically ! ! D22 D(4,3,10,19) 177.8897 calculate D2E/DX2 analytically ! ! D23 D(3,4,5,6) -0.0807 calculate D2E/DX2 analytically ! ! D24 D(3,4,5,12) -179.8323 calculate D2E/DX2 analytically ! ! D25 D(11,4,5,6) -174.5519 calculate D2E/DX2 analytically ! ! D26 D(11,4,5,12) 5.6965 calculate D2E/DX2 analytically ! ! D27 D(3,4,11,14) -169.6849 calculate D2E/DX2 analytically ! ! D28 D(3,4,11,16) -58.3387 calculate D2E/DX2 analytically ! ! D29 D(3,4,11,18) 13.1031 calculate D2E/DX2 analytically ! ! D30 D(5,4,11,14) 4.5674 calculate D2E/DX2 analytically ! ! D31 D(5,4,11,16) 115.9136 calculate D2E/DX2 analytically ! ! D32 D(5,4,11,18) -172.6446 calculate D2E/DX2 analytically ! ! D33 D(4,5,6,1) 0.6247 calculate D2E/DX2 analytically ! ! D34 D(4,5,6,13) -179.471 calculate D2E/DX2 analytically ! ! D35 D(12,5,6,1) -179.6353 calculate D2E/DX2 analytically ! ! D36 D(12,5,6,13) 0.2689 calculate D2E/DX2 analytically ! ! D37 D(3,10,15,16) -54.4283 calculate D2E/DX2 analytically ! ! D38 D(3,10,15,17) 173.2946 calculate D2E/DX2 analytically ! ! D39 D(7,10,15,16) 68.4224 calculate D2E/DX2 analytically ! ! D40 D(7,10,15,17) -63.8546 calculate D2E/DX2 analytically ! ! D41 D(19,10,15,16) -179.9803 calculate D2E/DX2 analytically ! ! D42 D(19,10,15,17) 47.7427 calculate D2E/DX2 analytically ! ! D43 D(4,11,16,15) 52.0311 calculate D2E/DX2 analytically ! ! D44 D(14,11,16,15) 177.3924 calculate D2E/DX2 analytically ! ! D45 D(10,15,16,11) 0.9653 calculate D2E/DX2 analytically ! ! D46 D(10,15,16,18) -27.1415 calculate D2E/DX2 analytically ! ! D47 D(17,15,16,11) 110.3409 calculate D2E/DX2 analytically ! ! D48 D(17,15,16,18) 82.2341 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 113 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 2.643335 -1.256710 -0.418890 2 6 0 1.466075 -1.568292 0.167947 3 6 0 0.554723 -0.535022 0.663375 4 6 0 0.951278 0.867449 0.470132 5 6 0 2.236276 1.129223 -0.184033 6 6 0 3.041901 0.127769 -0.599961 7 1 0 -1.246556 -0.214113 1.808640 8 1 0 3.327931 -2.027947 -0.772670 9 1 0 1.159535 -2.604279 0.310251 10 6 0 -0.667408 -0.876293 1.169287 11 6 0 0.115979 1.891979 0.776540 12 1 0 2.514942 2.175532 -0.316228 13 1 0 4.000154 0.320319 -1.078232 14 1 0 0.321668 2.916733 0.492856 15 16 0 -2.001906 -0.188219 -0.573031 16 8 0 -1.528626 1.171688 -0.644922 17 8 0 -3.263089 -0.686325 -0.127752 18 1 0 -0.792145 1.792582 1.357811 19 1 0 -0.974262 -1.910844 1.281071 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.351814 0.000000 3 C 2.460575 1.464124 0.000000 4 C 2.857528 2.507821 1.470212 0.000000 5 C 2.431775 2.827311 2.513052 1.465496 0.000000 6 C 1.452041 2.439166 2.867292 2.462302 1.350903 7 H 4.602190 3.447324 2.158523 2.791389 4.231479 8 H 1.090247 2.136013 3.461464 3.946689 3.392039 9 H 2.132897 1.089718 2.184564 3.481642 3.916979 10 C 3.691618 2.456276 1.366022 2.479838 3.779544 11 C 4.210798 3.763857 2.468934 1.356935 2.449522 12 H 3.436177 3.918005 3.485568 2.185060 1.090822 13 H 2.182363 3.397259 3.954213 3.463008 2.136629 14 H 4.862000 4.640117 3.463813 2.143943 2.705383 15 S 4.769035 3.805331 2.861001 3.305135 4.455240 16 O 4.832542 4.139623 2.994135 2.736025 3.793245 17 O 5.941039 4.819782 3.901854 4.531288 5.791580 18 H 4.925177 4.220285 2.777415 2.164109 3.462465 19 H 4.050280 2.704003 2.147610 3.476239 4.657906 6 7 8 9 10 6 C 0.000000 7 H 4.930427 0.000000 8 H 2.181457 5.556895 0.000000 9 H 3.440330 3.707740 2.491349 0.000000 10 C 4.230526 1.087505 4.589143 2.657367 0.000000 11 C 3.683505 2.712445 5.299293 4.639264 2.903666 12 H 2.133430 4.937037 4.305639 5.007614 4.652713 13 H 1.088149 6.012289 2.461627 4.307003 5.316894 14 H 4.046262 3.740697 5.923600 5.587212 3.977798 15 S 5.053767 2.498716 5.641952 4.075812 2.300001 16 O 4.688444 2.831956 5.817227 4.732493 2.868323 17 O 6.374843 2.835314 6.757027 4.840454 2.907913 18 H 4.615667 2.106315 6.009194 4.923294 2.678431 19 H 4.880962 1.797601 4.768693 2.444674 1.084874 11 12 13 14 15 11 C 0.000000 12 H 2.651333 0.000000 13 H 4.582260 2.495660 0.000000 14 H 1.083008 2.452437 4.768746 0.000000 15 S 3.260982 5.104428 6.044714 4.021920 0.000000 16 O 2.290000 4.179256 5.610704 2.786271 1.441704 17 O 4.345514 6.450689 7.394014 5.120319 1.427223 18 H 1.082795 3.726376 5.573867 1.803453 3.019146 19 H 3.988062 5.605745 5.940472 5.060259 2.731517 16 17 18 19 16 O 0.000000 17 O 2.593846 0.000000 18 H 2.222353 3.802294 0.000000 19 H 3.676788 2.953465 3.708695 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 2.643335 -1.256710 -0.418890 2 6 0 1.466075 -1.568292 0.167947 3 6 0 0.554723 -0.535022 0.663375 4 6 0 0.951278 0.867449 0.470132 5 6 0 2.236276 1.129223 -0.184033 6 6 0 3.041901 0.127769 -0.599961 7 1 0 -1.246556 -0.214113 1.808640 8 1 0 3.327931 -2.027947 -0.772670 9 1 0 1.159535 -2.604279 0.310251 10 6 0 -0.667408 -0.876293 1.169287 11 6 0 0.115979 1.891979 0.776540 12 1 0 2.514942 2.175532 -0.316228 13 1 0 4.000154 0.320319 -1.078232 14 1 0 0.321668 2.916733 0.492856 15 16 0 -2.001906 -0.188219 -0.573031 16 8 0 -1.528626 1.171688 -0.644922 17 8 0 -3.263089 -0.686325 -0.127752 18 1 0 -0.792145 1.792582 1.357811 19 1 0 -0.974262 -1.910844 1.281071 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9778171 0.6833410 0.5840647 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 4.995179066775 -2.374837862097 -0.791587229485 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 2.770480066353 -2.963642460079 0.317373985159 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 1.048274419539 -1.011045100081 1.253597223722 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 1.797654825677 1.639240982406 0.888420876625 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 4.225949138090 2.133922096590 -0.347771819094 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 5.748359711402 0.241448267722 -1.133761830093 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 -2.355649565762 -0.404614900070 3.417834423301 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 6.288877985718 -3.832264604694 -1.460134540778 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H9 Shell 9 S 6 bf 27 - 27 2.191203373618 -4.921374154302 0.586289572773 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C10 Shell 10 SP 6 bf 28 - 31 -1.261218483451 -1.655953775319 2.209632351063 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C11 Shell 11 SP 6 bf 32 - 35 0.219168520077 3.575322132775 1.467448081550 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H12 Shell 12 S 6 bf 36 - 36 4.752551605035 4.111159545139 -0.597584165231 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H13 Shell 13 S 6 bf 37 - 37 7.559195455588 0.605314993948 -2.037563037394 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H14 Shell 14 S 6 bf 38 - 38 0.607864442107 5.511826537627 0.931363013269 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom S15 Shell 15 SPD 6 bf 39 - 47 -3.783054199138 -0.355682299533 -1.082871505334 0.1312982083D+02 -0.9737395526D-02 -0.8104943356D-02 0.6633434386D-02 0.3780719926D+01 -0.7265876782D-01 -0.1715478915D-01 0.5958177963D-01 0.1487051804D+01 -0.1716155198D+00 0.7369785762D-01 0.2401949582D+00 0.6796332161D+00 0.1289776243D+00 0.3965149986D+00 0.4648114679D+00 0.3382303503D+00 0.7288614510D+00 0.4978084880D+00 0.3434092326D+00 0.1737022754D+00 0.3013317422D+00 0.1174825823D+00 0.5389056980D-01 Atom O16 Shell 16 SP 6 bf 48 - 51 -2.888684557261 2.214169476578 -1.218725806754 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom O17 Shell 17 SP 6 bf 52 - 55 -6.166344693725 -1.296966171165 -0.241416142609 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom H18 Shell 18 S 6 bf 56 - 56 -1.496937138841 3.387489062879 2.565891080539 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H19 Shell 19 S 6 bf 57 - 57 -1.841088550131 -3.610971822801 2.420873497101 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.1321930407 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) = -0.395771404141E-02 A.U. after 21 cycles NFock= 20 Conv=0.49D-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 nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.17D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.81D-03 Max=7.46D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=9.78D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.52D-04 Max=3.49D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.68D-05 Max=5.45D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.30D-05 Max=1.90D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.83D-06 Max=8.00D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.83D-06 Max=1.76D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.44D-07 Max=4.35D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=1.13D-07 Max=1.23D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 13 RMS=2.50D-08 Max=1.99D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.43D-09 Max=3.25D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.16933 -1.10242 -1.08102 -1.02129 -0.99661 Alpha occ. eigenvalues -- -0.90926 -0.84965 -0.77741 -0.74284 -0.71639 Alpha occ. eigenvalues -- -0.63875 -0.61553 -0.59759 -0.55575 -0.54267 Alpha occ. eigenvalues -- -0.53794 -0.53462 -0.52053 -0.51218 -0.49703 Alpha occ. eigenvalues -- -0.48481 -0.45895 -0.43800 -0.43454 -0.42557 Alpha occ. eigenvalues -- -0.40567 -0.38932 -0.34583 -0.31460 Alpha virt. eigenvalues -- -0.04478 -0.00679 0.02629 0.03061 0.03870 Alpha virt. eigenvalues -- 0.08701 0.10419 0.13424 0.13628 0.14981 Alpha virt. eigenvalues -- 0.16134 0.17760 0.18457 0.18932 0.20054 Alpha virt. eigenvalues -- 0.20514 0.20814 0.21124 0.21329 0.21781 Alpha virt. eigenvalues -- 0.21824 0.21951 0.23044 0.28838 0.29751 Alpha virt. eigenvalues -- 0.30364 0.30862 0.34017 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16933 -1.10242 -1.08102 -1.02129 -0.99661 1 1 C 1S 0.00875 0.30582 -0.13898 0.37262 -0.16671 2 1PX -0.00552 -0.08091 0.02796 -0.00830 0.10178 3 1PY 0.00276 0.07315 -0.03004 0.06557 0.08922 4 1PZ 0.00240 0.04143 -0.01501 0.00544 -0.04983 5 2 C 1S 0.02243 0.32828 -0.12375 0.14051 -0.37199 6 1PX -0.01042 0.02059 -0.02584 0.16728 0.03564 7 1PY 0.00980 0.11318 -0.03425 -0.00021 -0.01519 8 1PZ 0.00338 -0.00919 0.01067 -0.08278 -0.01794 9 3 C 1S 0.07096 0.39328 -0.07882 -0.28887 -0.30090 10 1PX -0.03118 0.04764 -0.04259 0.15077 0.05256 11 1PY 0.00710 0.03414 0.00975 -0.07377 0.19333 12 1PZ -0.00137 -0.03520 0.01350 -0.06597 -0.01380 13 4 C 1S 0.04561 0.38605 -0.07312 -0.28647 0.30261 14 1PX -0.01924 0.01703 -0.04244 0.16710 0.05587 15 1PY -0.01075 -0.06185 0.02272 -0.03540 0.19897 16 1PZ 0.00293 -0.01914 0.01232 -0.07373 -0.03620 17 5 C 1S 0.01253 0.32229 -0.12026 0.13965 0.38560 18 1PX -0.00715 -0.03983 -0.00448 0.13237 -0.03385 19 1PY -0.00436 -0.10267 0.04390 -0.10362 0.01071 20 1PZ 0.00270 0.01828 0.00103 -0.06596 0.01643 21 6 C 1S 0.00732 0.29855 -0.13565 0.36340 0.17668 22 1PX -0.00491 -0.10492 0.03893 -0.04364 -0.04167 23 1PY -0.00039 -0.01141 0.00816 -0.05210 0.13930 24 1PZ 0.00216 0.05230 -0.01992 0.02164 0.02246 25 7 H 1S 0.05820 0.06467 -0.00344 -0.14275 -0.08851 26 8 H 1S 0.00164 0.08886 -0.04383 0.14378 -0.06793 27 9 H 1S 0.00887 0.10091 -0.03835 0.03376 -0.17043 28 10 C 1S 0.10052 0.18207 -0.02202 -0.32166 -0.29628 29 1PX -0.01592 0.09790 -0.01095 -0.08190 -0.09751 30 1PY 0.02543 0.03616 0.01335 -0.05764 0.02604 31 1PZ -0.03165 -0.03971 0.00186 0.02659 0.04050 32 11 C 1S 0.03505 0.19388 0.00074 -0.33134 0.31391 33 1PX -0.00457 0.05500 -0.02653 -0.03735 0.09400 34 1PY -0.02020 -0.08475 0.00266 0.09411 -0.03515 35 1PZ -0.00128 -0.02350 -0.00075 0.00442 -0.03779 36 12 H 1S 0.00352 0.09993 -0.03645 0.03314 0.17795 37 13 H 1S 0.00127 0.08551 -0.04216 0.13824 0.07041 38 14 H 1S 0.00846 0.06403 -0.00101 -0.11340 0.14386 39 15 S 1S 0.62774 -0.04254 0.02495 0.03072 -0.00485 40 1PX -0.14739 0.13436 0.29431 -0.02005 -0.04024 41 1PY 0.14050 0.07344 0.33304 0.07969 0.02125 42 1PZ 0.09634 -0.01188 -0.08769 -0.05287 -0.02008 43 1D 0 -0.05481 0.00434 -0.01057 -0.01090 -0.00424 44 1D+1 -0.03218 0.01432 0.02624 -0.00515 -0.00544 45 1D-1 -0.02002 0.00441 0.00607 -0.00248 0.00131 46 1D+2 -0.00193 -0.01993 -0.07713 -0.01572 0.00112 47 1D-2 0.07374 -0.00832 0.00275 0.00986 0.00649 48 16 O 1S 0.41873 0.11884 0.58669 0.14145 0.03300 49 1PX -0.10247 0.01820 -0.04156 -0.05107 0.00619 50 1PY -0.22511 -0.03111 -0.17893 -0.04622 0.00765 51 1PZ 0.03280 0.01347 0.00530 -0.03139 0.00720 52 17 O 1S 0.45585 -0.21413 -0.53214 -0.01700 0.04615 53 1PX 0.22703 -0.06597 -0.14935 -0.00798 0.00327 54 1PY 0.11904 -0.02581 -0.03232 0.01219 0.01018 55 1PZ -0.07047 0.02947 0.05359 -0.01208 -0.01038 56 18 H 1S 0.02794 0.07294 0.01538 -0.14604 0.09451 57 19 H 1S 0.03811 0.05647 -0.01819 -0.10981 -0.13451 6 7 8 9 10 O O O O O Eigenvalues -- -0.90926 -0.84965 -0.77741 -0.74284 -0.71639 1 1 C 1S 0.29280 0.28290 0.09257 -0.16697 -0.16837 2 1PX -0.10573 0.18880 0.15808 -0.00368 -0.03804 3 1PY -0.15708 0.06064 0.16567 0.11451 0.12146 4 1PZ 0.05121 -0.09559 -0.07602 0.00654 0.01799 5 2 C 1S 0.27580 -0.20610 -0.28994 0.08754 0.11115 6 1PX 0.16801 0.12978 0.02554 -0.18242 -0.16971 7 1PY -0.04496 -0.06588 0.20556 0.04152 0.05432 8 1PZ -0.08371 -0.07020 -0.00719 0.10108 0.07885 9 3 C 1S -0.13852 -0.18029 0.21994 0.15659 0.11392 10 1PX 0.15863 -0.23203 0.04741 0.04573 0.09050 11 1PY 0.03605 0.00005 0.30519 -0.14027 -0.09816 12 1PZ -0.07026 0.10733 -0.01194 0.00226 -0.08145 13 4 C 1S 0.13036 -0.18164 0.21483 -0.17263 -0.13015 14 1PX -0.12992 -0.18158 -0.12347 -0.11578 -0.12083 15 1PY 0.14245 0.14046 -0.28179 -0.03931 -0.04148 16 1PZ 0.05556 0.08075 0.07014 0.05428 0.05577 17 5 C 1S -0.29275 -0.18620 -0.28346 -0.08165 -0.10642 18 1PX -0.15254 0.14121 -0.07287 0.18448 0.16167 19 1PY 0.06739 -0.03332 -0.18634 -0.06194 -0.07842 20 1PZ 0.07487 -0.07530 0.03754 -0.09512 -0.08509 21 6 C 1S -0.27698 0.29114 0.10728 0.18714 0.16708 22 1PX 0.01547 0.11779 0.04598 0.08055 0.07498 23 1PY -0.20609 -0.16253 -0.22742 0.08781 0.07841 24 1PZ -0.01101 -0.06269 -0.02475 -0.03893 -0.03840 25 7 H 1S -0.13335 0.20425 -0.07937 -0.12017 -0.16492 26 8 H 1S 0.14625 0.18888 0.04646 -0.12719 -0.14866 27 9 H 1S 0.11401 -0.08044 -0.25287 0.05493 0.05427 28 10 C 1S -0.33509 0.30855 -0.16856 -0.11297 -0.22694 29 1PX -0.03407 -0.09814 0.10182 0.17595 0.09113 30 1PY 0.00415 0.02130 0.14790 -0.02558 0.01774 31 1PZ 0.01039 0.05388 -0.04175 -0.02423 -0.12638 32 11 C 1S 0.36557 0.27990 -0.15370 0.17762 0.18648 33 1PX 0.02552 -0.09006 0.00402 -0.14225 -0.09600 34 1PY -0.01196 0.04495 -0.17939 0.09879 0.09232 35 1PZ -0.00547 0.04658 0.01048 0.04306 0.06661 36 12 H 1S -0.12078 -0.07369 -0.25015 -0.03706 -0.06326 37 13 H 1S -0.13387 0.18973 0.05575 0.14706 0.13563 38 14 H 1S 0.16408 0.13591 -0.17379 0.11990 0.11994 39 15 S 1S -0.02925 0.02284 -0.02824 -0.36535 0.36811 40 1PX -0.04669 0.04890 -0.01662 -0.06998 0.01589 41 1PY 0.02361 -0.03743 0.01797 0.04300 -0.01954 42 1PZ -0.02961 0.06817 -0.02526 -0.01737 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1PY 0.83129 42 1PZ 0.00000 0.79456 43 1D 0 0.00000 0.00000 0.06956 44 1D+1 0.00000 0.00000 0.00000 0.05586 45 1D-1 0.00000 0.00000 0.00000 0.00000 0.05793 46 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 48 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 1D+2 0.09814 47 1D-2 0.00000 0.20047 48 16 O 1S 0.00000 0.00000 1.88186 49 1PX 0.00000 0.00000 0.00000 1.63498 50 1PY 0.00000 0.00000 0.00000 0.00000 1.50339 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 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0.81881 26 8 H 1S 0.85698 27 9 H 1S 0.83898 28 10 C 1S 1.12933 29 1PX 1.07764 30 1PY 1.17788 31 1PZ 1.14039 32 11 C 1S 1.13464 33 1PX 1.01412 34 1PY 1.06621 35 1PZ 0.94012 36 12 H 1S 0.85333 37 13 H 1S 0.84518 38 14 H 1S 0.85051 39 15 S 1S 1.87928 40 1PX 0.80902 41 1PY 0.83129 42 1PZ 0.79456 43 1D 0 0.06956 44 1D+1 0.05586 45 1D-1 0.05793 46 1D+2 0.09814 47 1D-2 0.20047 48 16 O 1S 1.88186 49 1PX 1.63498 50 1PY 1.50339 51 1PZ 1.62843 52 17 O 1S 1.87492 53 1PX 1.51018 54 1PY 1.62314 55 1PZ 1.62944 56 18 H 1S 0.84336 57 19 H 1S 0.82095 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.059648 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.254007 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.808061 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.092714 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.086788 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.207884 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.818810 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.856983 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.838980 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.525241 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.155094 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.853333 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.845179 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.850510 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.796117 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.648660 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.637680 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.843356 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.820955 Mulliken charges: 1 1 C -0.059648 2 C -0.254007 3 C 0.191939 4 C -0.092714 5 C -0.086788 6 C -0.207884 7 H 0.181190 8 H 0.143017 9 H 0.161020 10 C -0.525241 11 C -0.155094 12 H 0.146667 13 H 0.154821 14 H 0.149490 15 S 1.203883 16 O -0.648660 17 O -0.637680 18 H 0.156644 19 H 0.179045 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.083369 2 C -0.092988 3 C 0.191939 4 C -0.092714 5 C 0.059878 6 C -0.053062 10 C -0.165006 11 C 0.151040 15 S 1.203883 16 O -0.648660 17 O -0.637680 APT charges: 1 1 C -0.059648 2 C -0.254007 3 C 0.191939 4 C -0.092714 5 C -0.086788 6 C -0.207884 7 H 0.181190 8 H 0.143017 9 H 0.161020 10 C -0.525241 11 C -0.155094 12 H 0.146667 13 H 0.154821 14 H 0.149490 15 S 1.203883 16 O -0.648660 17 O -0.637680 18 H 0.156644 19 H 0.179045 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.083369 2 C -0.092988 3 C 0.191939 4 C -0.092714 5 C 0.059878 6 C -0.053062 10 C -0.165006 11 C 0.151040 15 S 1.203883 16 O -0.648660 17 O -0.637680 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.2342 Y= 0.2401 Z= -0.1966 Tot= 3.2490 N-N= 3.361321930407D+02 E-N=-6.007594437479D+02 KE=-3.428067393949D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.169326 -0.906832 2 O -1.102419 -1.086787 3 O -1.081015 -0.883302 4 O -1.021287 -1.016311 5 O -0.996605 -1.004232 6 O -0.909259 -0.909851 7 O -0.849645 -0.857562 8 O -0.777406 -0.776012 9 O -0.742838 -0.677210 10 O -0.716388 -0.660858 11 O -0.638753 -0.621936 12 O -0.615534 -0.579685 13 O -0.597588 -0.610717 14 O -0.555750 -0.448182 15 O -0.542674 -0.455413 16 O -0.537936 -0.407991 17 O -0.534625 -0.515415 18 O -0.520527 -0.423323 19 O -0.512184 -0.524034 20 O -0.497030 -0.469226 21 O -0.484812 -0.449459 22 O -0.458952 -0.444398 23 O -0.437999 -0.411237 24 O -0.434536 -0.346776 25 O -0.425573 -0.274432 26 O -0.405671 -0.387092 27 O -0.389325 -0.370629 28 O -0.345833 -0.300185 29 O -0.314601 -0.321249 30 V -0.044780 -0.290329 31 V -0.006786 -0.186316 32 V 0.026294 -0.191269 33 V 0.030609 -0.217457 34 V 0.038699 -0.181355 35 V 0.087011 -0.229325 36 V 0.104192 -0.040541 37 V 0.134244 -0.216481 38 V 0.136282 -0.212189 39 V 0.149813 -0.228912 40 V 0.161337 -0.196716 41 V 0.177600 -0.207054 42 V 0.184573 -0.209218 43 V 0.189317 -0.215716 44 V 0.200537 -0.218135 45 V 0.205136 -0.236387 46 V 0.208140 -0.245759 47 V 0.211241 -0.234740 48 V 0.213288 -0.241894 49 V 0.217808 -0.214930 50 V 0.218244 -0.236823 51 V 0.219514 -0.225651 52 V 0.230438 -0.253270 53 V 0.288382 -0.063101 54 V 0.297510 -0.119521 55 V 0.303642 -0.093011 56 V 0.308625 -0.102988 57 V 0.340165 -0.036305 Total kinetic energy from orbitals=-3.428067393949D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 119.631 13.301 105.510 -23.103 -2.763 36.126 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 -0.000012809 -0.000003045 0.000005777 2 6 0.000008595 -0.000003998 -0.000003768 3 6 -0.000003822 -0.000002362 -0.000005661 4 6 0.000009481 0.000001134 -0.000001773 5 6 -0.000014001 0.000004317 0.000007504 6 6 0.000004467 -0.000002354 0.000000379 7 1 -0.000002428 0.000011423 0.000005147 8 1 0.000001880 0.000002012 0.000002950 9 1 -0.000000207 0.000005234 -0.000003267 10 6 0.005516961 -0.002855461 0.007191417 11 6 0.001819787 0.000800970 0.001552023 12 1 -0.000003217 0.000000747 -0.000005836 13 1 0.000000024 -0.000003121 -0.000000625 14 1 -0.000013913 -0.000008250 -0.000004573 15 16 -0.005531205 0.002830006 -0.007187870 16 8 -0.001792531 -0.000780460 -0.001559234 17 8 0.000026521 0.000003139 -0.000005458 18 1 -0.000004241 -0.000005002 0.000016336 19 1 -0.000009340 0.000005070 -0.000003467 ------------------------------------------------------------------- Cartesian Forces: Max 0.007191417 RMS 0.001841022 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.008828632 RMS 0.000933493 Search for a saddle point. Step number 1 out of a maximum of 113 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.00528 0.00218 0.00479 0.00804 0.00982 Eigenvalues --- 0.01129 0.01346 0.01644 0.01684 0.01855 Eigenvalues --- 0.02138 0.02259 0.02324 0.02644 0.02860 Eigenvalues --- 0.03039 0.03060 0.03547 0.03889 0.04687 Eigenvalues --- 0.05515 0.06166 0.06526 0.08232 0.10268 Eigenvalues --- 0.10422 0.10937 0.11093 0.11147 0.13766 Eigenvalues --- 0.14733 0.14905 0.16465 0.24273 0.25850 Eigenvalues --- 0.26103 0.26209 0.27236 0.27340 0.27717 Eigenvalues --- 0.27998 0.31872 0.37544 0.39091 0.42160 Eigenvalues --- 0.45945 0.51386 0.62930 0.64872 0.66264 Eigenvalues --- 0.71383 Eigenvectors required to have negative eigenvalues: R17 R14 D29 D20 D32 1 0.67799 0.34292 -0.25548 0.22403 -0.20194 D17 A28 R21 D21 D27 1 0.15894 0.14865 0.13558 0.12980 -0.12080 RFO step: Lambda0=2.967693611D-03 Lambda=-2.43234163D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.602 Iteration 1 RMS(Cart)= 0.05300730 RMS(Int)= 0.00690171 Iteration 2 RMS(Cart)= 0.00913806 RMS(Int)= 0.00051557 Iteration 3 RMS(Cart)= 0.00003758 RMS(Int)= 0.00051362 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.00051362 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55456 0.00000 0.00000 0.00242 0.00239 2.55695 R2 2.74396 0.00001 0.00000 -0.00396 -0.00401 2.73995 R3 2.06027 0.00000 0.00000 -0.00006 -0.00006 2.06021 R4 2.76679 0.00000 0.00000 -0.00321 -0.00318 2.76361 R5 2.05927 -0.00001 0.00000 -0.00046 -0.00046 2.05881 R6 2.77830 0.00013 0.00000 -0.01106 -0.01114 2.76716 R7 2.58141 0.00002 0.00000 0.00641 0.00622 2.58763 R8 2.76939 -0.00002 0.00000 -0.00637 -0.00634 2.76304 R9 2.56424 0.00013 0.00000 0.01207 0.01212 2.57636 R10 2.55284 0.00000 0.00000 0.00307 0.00304 2.55588 R11 2.06135 0.00000 0.00000 -0.00016 -0.00016 2.06119 R12 2.05630 0.00000 0.00000 -0.00046 -0.00046 2.05585 R13 2.05509 0.00001 0.00000 -0.00183 -0.00183 2.05326 R14 4.34637 0.00883 0.00000 0.03793 0.03767 4.38404 R15 2.05011 0.00000 0.00000 -0.00214 -0.00214 2.04798 R16 2.04659 -0.00001 0.00000 0.00046 0.00046 2.04705 R17 4.32747 0.00239 0.00000 -0.27398 -0.27407 4.05340 R18 2.04619 -0.00003 0.00000 -0.00001 0.00115 2.04733 R19 2.72443 -0.00006 0.00000 0.01149 0.01168 2.73610 R20 2.69706 -0.00003 0.00000 0.00142 0.00142 2.69848 R21 4.19964 0.00069 0.00000 -0.01122 -0.01138 4.18826 A1 2.10941 0.00002 0.00000 -0.00027 -0.00033 2.10908 A2 2.12312 -0.00001 0.00000 -0.00113 -0.00110 2.12202 A3 2.05066 -0.00001 0.00000 0.00140 0.00143 2.05209 A4 2.12505 0.00001 0.00000 -0.00127 -0.00126 2.12379 A5 2.11858 -0.00001 0.00000 -0.00009 -0.00010 2.11848 A6 2.03940 0.00000 0.00000 0.00136 0.00136 2.04076 A7 2.04974 -0.00004 0.00000 0.00084 0.00069 2.05043 A8 2.10122 0.00010 0.00000 0.00127 0.00111 2.10233 A9 2.12741 -0.00005 0.00000 -0.00407 -0.00396 2.12345 A10 2.05508 0.00001 0.00000 0.00395 0.00371 2.05878 A11 2.12295 0.00013 0.00000 -0.00738 -0.00699 2.11597 A12 2.10098 -0.00014 0.00000 0.00117 0.00069 2.10167 A13 2.12695 -0.00001 0.00000 -0.00170 -0.00169 2.12527 A14 2.03693 0.00000 0.00000 0.00257 0.00256 2.03949 A15 2.11930 0.00000 0.00000 -0.00090 -0.00091 2.11839 A16 2.09988 0.00001 0.00000 -0.00120 -0.00127 2.09861 A17 2.05471 -0.00001 0.00000 0.00197 0.00200 2.05671 A18 2.12859 0.00000 0.00000 -0.00077 -0.00073 2.12786 A19 2.14369 -0.00005 0.00000 0.00094 0.00098 2.14467 A20 1.73534 -0.00009 0.00000 -0.00490 -0.00484 1.73050 A21 2.12875 0.00005 0.00000 -0.00271 -0.00293 2.12582 A22 1.52499 -0.00024 0.00000 -0.01160 -0.01193 1.51306 A23 1.94921 0.00001 0.00000 -0.00302 -0.00294 1.94627 A24 1.77137 0.00030 0.00000 0.02993 0.03022 1.80158 A25 2.13928 0.00005 0.00000 -0.00376 -0.00476 2.13452 A26 1.63528 0.00098 0.00000 0.01829 0.01829 1.65356 A27 2.17510 -0.00017 0.00000 -0.00277 -0.00280 2.17229 A28 1.84567 -0.00069 0.00000 -0.09540 -0.09572 1.74995 A29 1.96791 0.00013 0.00000 0.00474 0.00486 1.97278 A30 1.70065 -0.00091 0.00000 -0.00679 -0.00708 1.69357 A31 1.74362 0.00036 0.00000 -0.00027 -0.00047 1.74315 A32 2.25861 0.00019 0.00000 -0.00907 -0.00917 2.24944 A33 2.09613 0.00033 0.00000 0.02454 0.02311 2.11923 A34 1.90433 0.00036 0.00000 -0.02223 -0.01931 1.88502 D1 -0.01694 0.00002 0.00000 -0.00137 -0.00140 -0.01834 D2 -3.13905 0.00014 0.00000 -0.00137 -0.00130 -3.14036 D3 3.12409 -0.00006 0.00000 -0.00054 -0.00061 3.12348 D4 0.00198 0.00006 0.00000 -0.00054 -0.00051 0.00146 D5 -0.00182 -0.00010 0.00000 0.00886 0.00877 0.00695 D6 3.14137 -0.00005 0.00000 0.00878 0.00875 -3.13306 D7 3.14031 -0.00002 0.00000 0.00806 0.00801 -3.13486 D8 0.00032 0.00003 0.00000 0.00798 0.00799 0.00831 D9 0.02559 0.00016 0.00000 -0.02082 -0.02067 0.00493 D10 3.06380 0.00029 0.00000 -0.04202 -0.04189 3.02190 D11 -3.13464 0.00004 0.00000 -0.02083 -0.02077 3.12778 D12 -0.09643 0.00018 0.00000 -0.04204 -0.04200 -0.13843 D13 -0.01612 -0.00026 0.00000 0.03487 0.03477 0.01865 D14 3.02769 -0.00026 0.00000 0.00856 0.00832 3.03601 D15 -3.05267 -0.00040 0.00000 0.05607 0.05595 -2.99672 D16 -0.00886 -0.00041 0.00000 0.02976 0.02949 0.02064 D17 2.81224 -0.00017 0.00000 -0.03664 -0.03680 2.77544 D18 -1.84826 -0.00054 0.00000 -0.05365 -0.05415 -1.90241 D19 0.07126 -0.00021 0.00000 -0.02101 -0.02118 0.05008 D20 -0.43744 -0.00003 0.00000 -0.05849 -0.05863 -0.49607 D21 1.18525 -0.00040 0.00000 -0.07550 -0.07599 1.10926 D22 3.10476 -0.00006 0.00000 -0.04286 -0.04301 3.06175 D23 -0.00141 0.00019 0.00000 -0.02914 -0.02908 -0.03049 D24 -3.13866 0.00008 0.00000 -0.02335 -0.02338 3.12114 D25 -3.04651 0.00019 0.00000 -0.00267 -0.00240 -3.04891 D26 0.09942 0.00007 0.00000 0.00312 0.00330 0.10272 D27 -2.96156 -0.00028 0.00000 0.05607 0.05608 -2.90549 D28 -1.01820 -0.00041 0.00000 -0.04935 -0.04934 -1.06754 D29 0.22869 -0.00056 0.00000 0.10496 0.10483 0.33352 D30 0.07972 -0.00028 0.00000 0.02921 0.02913 0.10884 D31 2.02307 -0.00041 0.00000 -0.07621 -0.07628 1.94679 D32 -3.01322 -0.00056 0.00000 0.07810 0.07788 -2.93533 D33 0.01090 -0.00002 0.00000 0.00710 0.00710 0.01801 D34 -3.13236 -0.00007 0.00000 0.00719 0.00713 -3.12523 D35 -3.13523 0.00010 0.00000 0.00105 0.00115 -3.13407 D36 0.00469 0.00005 0.00000 0.00114 0.00118 0.00587 D37 -0.94995 0.00010 0.00000 0.05119 0.05096 -0.89900 D38 3.02456 0.00010 0.00000 0.06338 0.06336 3.08792 D39 1.19420 0.00000 0.00000 0.04993 0.04982 1.24401 D40 -1.11447 0.00000 0.00000 0.06213 0.06222 -1.05226 D41 -3.14125 -0.00003 0.00000 0.04546 0.04516 -3.09609 D42 0.83327 -0.00003 0.00000 0.05766 0.05756 0.89083 D43 0.90811 -0.00033 0.00000 0.05842 0.05884 0.96696 D44 3.09608 -0.00008 0.00000 0.03489 0.03596 3.13204 D45 0.01685 0.00006 0.00000 -0.05476 -0.05589 -0.03904 D46 -0.47371 0.00022 0.00000 -0.05770 -0.05564 -0.52935 D47 1.92581 -0.00021 0.00000 -0.06523 -0.06675 1.85906 D48 1.43526 -0.00005 0.00000 -0.06817 -0.06650 1.36875 Item Value Threshold Converged? Maximum Force 0.008829 0.000450 NO RMS Force 0.000933 0.000300 NO Maximum Displacement 0.288623 0.001800 NO RMS Displacement 0.058389 0.001200 NO Predicted change in Energy= 3.536833D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.662603 -1.256713 -0.397942 2 6 0 1.494992 -1.581100 0.203956 3 6 0 0.564746 -0.557081 0.678040 4 6 0 0.939319 0.843479 0.472237 5 6 0 2.201211 1.122221 -0.211712 6 6 0 3.026136 0.129776 -0.616480 7 1 0 -1.254228 -0.265697 1.808279 8 1 0 3.362540 -2.021263 -0.735764 9 1 0 1.213604 -2.619852 0.373570 10 6 0 -0.669501 -0.908321 1.155832 11 6 0 0.078207 1.857018 0.772148 12 1 0 2.453020 2.171177 -0.372921 13 1 0 3.972596 0.334800 -1.112182 14 1 0 0.241080 2.873639 0.435410 15 16 0 -1.979784 -0.108301 -0.583488 16 8 0 -1.426757 1.229267 -0.621373 17 8 0 -3.267347 -0.533592 -0.135797 18 1 0 -0.777147 1.760304 1.430002 19 1 0 -0.975485 -1.944529 1.240377 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.353079 0.000000 3 C 2.459314 1.462439 0.000000 4 C 2.852669 2.501866 1.464319 0.000000 5 C 2.430409 2.824796 2.507934 1.462140 0.000000 6 C 1.449919 2.438158 2.864611 2.459570 1.352511 7 H 4.603378 3.444177 2.161253 2.797665 4.236359 8 H 1.090217 2.136481 3.459815 3.941828 3.391874 9 H 2.133770 1.089474 2.183745 3.475576 3.914209 10 C 3.693034 2.458400 1.369314 2.474754 3.772832 11 C 4.212306 3.761752 2.464437 1.363349 2.452560 12 H 3.434382 3.915379 3.480445 2.183659 1.090736 13 H 2.181544 3.397265 3.951428 3.459755 2.137448 14 H 4.859841 4.633634 3.454485 2.147194 2.707092 15 S 4.785920 3.855292 2.875324 3.246783 4.374142 16 O 4.790917 4.137143 2.974156 2.634982 3.652593 17 O 5.979625 4.888003 3.917629 4.467893 5.714245 18 H 4.927032 4.222652 2.781438 2.168903 3.460201 19 H 4.048809 2.703610 2.147916 3.468357 4.648108 6 7 8 9 10 6 C 0.000000 7 H 4.935319 0.000000 8 H 2.180450 5.555962 0.000000 9 H 3.438884 3.700086 2.491356 0.000000 10 C 4.228057 1.086536 4.590656 2.662209 0.000000 11 C 3.688080 2.711986 5.301104 4.635769 2.890221 12 H 2.134269 4.943651 4.305280 5.004734 4.644409 13 H 1.087907 6.017423 2.462700 4.306908 5.313972 14 H 4.048678 3.738468 5.922434 5.579253 3.956183 15 S 5.011687 2.504347 5.676534 4.173916 2.319937 16 O 4.586629 2.857953 5.789335 4.772540 2.881177 17 O 6.346577 2.811378 6.821182 4.968989 2.925326 18 H 4.616457 2.115509 6.010641 4.925942 2.684831 19 H 4.874795 1.794070 4.767544 2.449393 1.083743 11 12 13 14 15 11 C 0.000000 12 H 2.655111 0.000000 13 H 4.586296 2.495576 0.000000 14 H 1.083253 2.457546 4.771264 0.000000 15 S 3.152072 4.988999 5.992218 3.855173 0.000000 16 O 2.144968 4.000199 5.494905 2.569519 1.447883 17 O 4.210951 6.332030 7.356915 4.923876 1.427977 18 H 1.083401 3.722006 5.572685 1.807073 2.998693 19 H 3.972563 5.594319 5.934085 5.034157 2.776117 16 17 18 19 16 O 0.000000 17 O 2.594461 0.000000 18 H 2.216333 3.730252 0.000000 19 H 3.707120 3.022785 3.714980 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 2.695474 -1.174302 -0.439195 2 6 0 1.538484 -1.560162 0.146730 3 6 0 0.573827 -0.586558 0.656885 4 6 0 0.901661 0.832543 0.505542 5 6 0 2.154526 1.179089 -0.163854 6 6 0 3.012764 0.230863 -0.603830 7 1 0 -1.255524 -0.399302 1.792414 8 1 0 3.421077 -1.901647 -0.803945 9 1 0 1.291738 -2.613432 0.275930 10 6 0 -0.648683 -0.996729 1.117591 11 6 0 0.006704 1.804626 0.841441 12 1 0 2.371356 2.241244 -0.284348 13 1 0 3.952563 0.486088 -1.088783 14 1 0 0.135985 2.838210 0.544073 15 16 0 -1.982439 -0.175146 -0.593609 16 8 0 -1.474390 1.180597 -0.579064 17 8 0 -3.255715 -0.659903 -0.165945 18 1 0 -0.845899 1.654430 1.492798 19 1 0 -0.919972 -2.045035 1.161814 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9992618 0.6906101 0.5912943 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 337.0917731204 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational Labs\Transition States - 3rd Year\Exercise3\daexo\exo_guessts_tsberny_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999680 -0.023265 0.002212 -0.009638 Ang= -2.90 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) = -0.366415194833E-02 A.U. after 16 cycles NFock= 15 Conv=0.57D-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 0.000293670 0.000309414 -0.000104961 2 6 -0.000315695 0.000094270 0.000174042 3 6 0.001044326 0.000742262 -0.000904120 4 6 0.001601167 -0.001986218 -0.000244847 5 6 -0.000462726 0.000117620 0.000456312 6 6 0.000138451 -0.000494656 -0.000086435 7 1 -0.000043790 0.000038784 -0.000123110 8 1 -0.000004575 0.000011402 -0.000004955 9 1 -0.000018616 0.000012865 -0.000019425 10 6 0.001569997 -0.001512458 0.003872605 11 6 -0.001036357 0.001525376 0.000261651 12 1 0.000003197 -0.000007965 0.000010067 13 1 -0.000021305 -0.000010234 -0.000008329 14 1 0.000294946 0.000315226 0.000361881 15 16 -0.002803816 0.000118381 -0.003081210 16 8 -0.000383721 0.000940489 -0.000848655 17 8 -0.000007010 -0.000102677 0.000088252 18 1 0.000208802 -0.000119460 0.000259286 19 1 -0.000056946 0.000007579 -0.000058048 ------------------------------------------------------------------- Cartesian Forces: Max 0.003872605 RMS 0.000963318 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003759957 RMS 0.000493648 Search for a saddle point. Step number 2 out of a maximum of 113 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 --- -0.00835 0.00229 0.00523 0.00805 0.00984 Eigenvalues --- 0.01130 0.01402 0.01644 0.01708 0.01856 Eigenvalues --- 0.02150 0.02262 0.02334 0.02651 0.02860 Eigenvalues --- 0.03039 0.03060 0.03545 0.03876 0.04691 Eigenvalues --- 0.05513 0.06168 0.06527 0.08176 0.10251 Eigenvalues --- 0.10416 0.10937 0.11093 0.11146 0.13755 Eigenvalues --- 0.14733 0.14902 0.16453 0.24203 0.25849 Eigenvalues --- 0.26102 0.26207 0.27228 0.27326 0.27716 Eigenvalues --- 0.27998 0.31850 0.37528 0.39087 0.42155 Eigenvalues --- 0.45935 0.51384 0.62925 0.64868 0.66224 Eigenvalues --- 0.71378 Eigenvectors required to have negative eigenvalues: R17 R14 D29 D20 D32 1 0.68107 0.35572 -0.26724 0.22133 -0.21408 D17 R21 A28 D21 D38 1 0.16327 0.14403 0.13280 0.12224 -0.10679 RFO step: Lambda0=5.006349975D-04 Lambda=-4.21245932D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03325114 RMS(Int)= 0.00076708 Iteration 2 RMS(Cart)= 0.00086143 RMS(Int)= 0.00023080 Iteration 3 RMS(Cart)= 0.00000109 RMS(Int)= 0.00023080 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00023080 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55695 0.00020 0.00000 0.00281 0.00279 2.55974 R2 2.73995 -0.00035 0.00000 -0.00448 -0.00452 2.73543 R3 2.06021 -0.00001 0.00000 -0.00005 -0.00005 2.06016 R4 2.76361 -0.00018 0.00000 -0.00368 -0.00366 2.75995 R5 2.05881 -0.00001 0.00000 -0.00046 -0.00046 2.05835 R6 2.76716 -0.00060 0.00000 -0.01200 -0.01197 2.75519 R7 2.58763 0.00106 0.00000 0.00789 0.00790 2.59552 R8 2.76304 -0.00038 0.00000 -0.00717 -0.00715 2.75590 R9 2.57636 0.00198 0.00000 0.01445 0.01443 2.59079 R10 2.55588 0.00029 0.00000 0.00354 0.00351 2.55939 R11 2.06119 -0.00001 0.00000 -0.00019 -0.00019 2.06101 R12 2.05585 -0.00002 0.00000 -0.00046 -0.00046 2.05539 R13 2.05326 -0.00003 0.00000 -0.00183 -0.00183 2.05142 R14 4.38404 0.00376 0.00000 0.02127 0.02119 4.40523 R15 2.04798 0.00000 0.00000 -0.00167 -0.00167 2.04630 R16 2.04705 0.00023 0.00000 0.00099 0.00099 2.04804 R17 4.05340 0.00113 0.00000 -0.18545 -0.18537 3.86803 R18 2.04733 -0.00009 0.00000 0.00098 0.00148 2.04881 R19 2.73610 0.00135 0.00000 0.01401 0.01404 2.75014 R20 2.69848 0.00006 0.00000 0.00198 0.00198 2.70047 R21 4.18826 0.00036 0.00000 -0.01917 -0.01940 4.16886 A1 2.10908 -0.00009 0.00000 -0.00039 -0.00041 2.10867 A2 2.12202 0.00005 0.00000 -0.00117 -0.00116 2.12086 A3 2.05209 0.00004 0.00000 0.00155 0.00156 2.05365 A4 2.12379 0.00002 0.00000 -0.00158 -0.00154 2.12225 A5 2.11848 0.00000 0.00000 -0.00017 -0.00019 2.11829 A6 2.04076 -0.00002 0.00000 0.00173 0.00171 2.04247 A7 2.05043 0.00003 0.00000 0.00093 0.00090 2.05133 A8 2.10233 -0.00005 0.00000 0.00076 0.00060 2.10293 A9 2.12345 0.00005 0.00000 -0.00230 -0.00212 2.12133 A10 2.05878 0.00012 0.00000 0.00395 0.00390 2.06269 A11 2.11597 -0.00011 0.00000 -0.00699 -0.00685 2.10912 A12 2.10167 -0.00001 0.00000 0.00109 0.00084 2.10251 A13 2.12527 0.00002 0.00000 -0.00180 -0.00175 2.12352 A14 2.03949 -0.00001 0.00000 0.00289 0.00287 2.04235 A15 2.11839 -0.00001 0.00000 -0.00112 -0.00114 2.11725 A16 2.09861 -0.00010 0.00000 -0.00131 -0.00133 2.09728 A17 2.05671 0.00004 0.00000 0.00212 0.00213 2.05884 A18 2.12786 0.00006 0.00000 -0.00081 -0.00081 2.12706 A19 2.14467 0.00005 0.00000 0.00037 0.00046 2.14513 A20 1.73050 0.00018 0.00000 -0.00356 -0.00355 1.72695 A21 2.12582 -0.00005 0.00000 -0.00246 -0.00258 2.12325 A22 1.51306 -0.00022 0.00000 -0.00402 -0.00415 1.50890 A23 1.94627 0.00002 0.00000 -0.00065 -0.00064 1.94563 A24 1.80158 -0.00004 0.00000 0.01529 0.01543 1.81701 A25 2.13452 0.00010 0.00000 -0.00410 -0.00452 2.13001 A26 1.65356 0.00057 0.00000 0.01846 0.01840 1.67196 A27 2.17229 -0.00026 0.00000 -0.00617 -0.00669 2.16561 A28 1.74995 -0.00002 0.00000 -0.04361 -0.04357 1.70638 A29 1.97278 0.00013 0.00000 0.00576 0.00525 1.97802 A30 1.69357 -0.00046 0.00000 -0.00505 -0.00535 1.68822 A31 1.74315 0.00008 0.00000 -0.00658 -0.00660 1.73655 A32 2.24944 0.00011 0.00000 -0.00970 -0.00984 2.23960 A33 2.11923 -0.00001 0.00000 0.01197 0.01114 2.13038 A34 1.88502 -0.00001 0.00000 -0.01847 -0.01739 1.86763 D1 -0.01834 0.00003 0.00000 -0.00215 -0.00216 -0.02050 D2 -3.14036 0.00010 0.00000 -0.00109 -0.00107 -3.14143 D3 3.12348 -0.00002 0.00000 -0.00146 -0.00148 3.12200 D4 0.00146 0.00005 0.00000 -0.00040 -0.00039 0.00108 D5 0.00695 -0.00005 0.00000 0.00116 0.00113 0.00808 D6 -3.13306 -0.00003 0.00000 0.00169 0.00169 -3.13138 D7 -3.13486 0.00000 0.00000 0.00050 0.00048 -3.13438 D8 0.00831 0.00002 0.00000 0.00102 0.00103 0.00934 D9 0.00493 0.00008 0.00000 -0.00186 -0.00181 0.00312 D10 3.02190 0.00025 0.00000 -0.00744 -0.00740 3.01451 D11 3.12778 0.00001 0.00000 -0.00289 -0.00287 3.12490 D12 -0.13843 0.00018 0.00000 -0.00847 -0.00846 -0.14690 D13 0.01865 -0.00015 0.00000 0.00667 0.00664 0.02529 D14 3.03601 -0.00012 0.00000 -0.01105 -0.01114 3.02487 D15 -2.99672 -0.00032 0.00000 0.01209 0.01208 -2.98464 D16 0.02064 -0.00028 0.00000 -0.00563 -0.00570 0.01494 D17 2.77544 -0.00007 0.00000 -0.02447 -0.02453 2.75091 D18 -1.90241 -0.00021 0.00000 -0.03157 -0.03177 -1.93418 D19 0.05008 -0.00015 0.00000 -0.01611 -0.01618 0.03389 D20 -0.49607 0.00011 0.00000 -0.03005 -0.03012 -0.52619 D21 1.10926 -0.00003 0.00000 -0.03715 -0.03736 1.07190 D22 3.06175 0.00003 0.00000 -0.02168 -0.02177 3.03997 D23 -0.03049 0.00014 0.00000 -0.00791 -0.00790 -0.03839 D24 3.12114 0.00006 0.00000 -0.00552 -0.00554 3.11560 D25 -3.04891 0.00011 0.00000 0.01026 0.01038 -3.03853 D26 0.10272 0.00003 0.00000 0.01265 0.01275 0.11547 D27 -2.90549 -0.00048 0.00000 0.02268 0.02273 -2.88275 D28 -1.06754 -0.00009 0.00000 -0.01867 -0.01870 -1.08624 D29 0.33352 -0.00007 0.00000 0.08336 0.08337 0.41690 D30 0.10884 -0.00043 0.00000 0.00471 0.00474 0.11359 D31 1.94679 -0.00005 0.00000 -0.03664 -0.03669 1.91010 D32 -2.93533 -0.00002 0.00000 0.06539 0.06539 -2.86995 D33 0.01801 -0.00004 0.00000 0.00395 0.00396 0.02197 D34 -3.12523 -0.00006 0.00000 0.00340 0.00339 -3.12184 D35 -3.13407 0.00004 0.00000 0.00147 0.00152 -3.13256 D36 0.00587 0.00002 0.00000 0.00093 0.00095 0.00682 D37 -0.89900 -0.00007 0.00000 0.03846 0.03827 -0.86072 D38 3.08792 -0.00005 0.00000 0.05262 0.05253 3.14044 D39 1.24401 -0.00004 0.00000 0.03810 0.03800 1.28201 D40 -1.05226 -0.00002 0.00000 0.05225 0.05225 -1.00001 D41 -3.09609 -0.00007 0.00000 0.03696 0.03682 -3.05926 D42 0.89083 -0.00005 0.00000 0.05111 0.05107 0.94190 D43 0.96696 -0.00021 0.00000 0.04656 0.04707 1.01403 D44 3.13204 0.00005 0.00000 0.03766 0.03758 -3.11356 D45 -0.03904 0.00005 0.00000 -0.04753 -0.04812 -0.08716 D46 -0.52935 0.00018 0.00000 -0.04241 -0.04167 -0.57102 D47 1.85906 -0.00021 0.00000 -0.06482 -0.06550 1.79357 D48 1.36875 -0.00008 0.00000 -0.05971 -0.05904 1.30971 Item Value Threshold Converged? Maximum Force 0.003760 0.000450 NO RMS Force 0.000494 0.000300 NO Maximum Displacement 0.187010 0.001800 NO RMS Displacement 0.033166 0.001200 NO Predicted change in Energy= 4.763975D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.675639 -1.255107 -0.387881 2 6 0 1.508330 -1.587191 0.213721 3 6 0 0.569789 -0.568873 0.677657 4 6 0 0.931866 0.827580 0.466630 5 6 0 2.185677 1.117960 -0.219264 6 6 0 3.024252 0.131177 -0.615962 7 1 0 -1.253423 -0.295806 1.811821 8 1 0 3.383520 -2.015897 -0.717461 9 1 0 1.237082 -2.627292 0.389910 10 6 0 -0.670032 -0.926484 1.148227 11 6 0 0.045234 1.834160 0.749970 12 1 0 2.425774 2.168186 -0.389176 13 1 0 3.968596 0.344696 -1.111580 14 1 0 0.189927 2.846081 0.389895 15 16 0 -1.975904 -0.066852 -0.580932 16 8 0 -1.367655 1.254863 -0.613060 17 8 0 -3.271517 -0.434631 -0.103188 18 1 0 -0.773398 1.742129 1.454827 19 1 0 -0.973953 -1.963469 1.218035 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354554 0.000000 3 C 2.457823 1.460502 0.000000 4 C 2.847546 2.495475 1.457983 0.000000 5 C 2.428980 2.822077 2.502193 1.458359 0.000000 6 C 1.447527 2.437044 2.861452 2.456636 1.354370 7 H 4.603964 3.442220 2.164485 2.801255 4.236915 8 H 1.090192 2.137108 3.457935 3.936755 3.391768 9 H 2.134782 1.089232 2.182926 3.469176 3.911245 10 C 3.696098 2.460710 1.373491 2.471315 3.768934 11 C 4.213942 3.759501 2.460681 1.370985 2.456390 12 H 3.432400 3.912550 3.474810 2.182060 1.090638 13 H 2.180562 3.397282 3.948147 3.456248 2.138449 14 H 4.858338 4.628512 3.448045 2.151907 2.709335 15 S 4.804797 3.883656 2.883856 3.217534 4.342043 16 O 4.764335 4.127000 2.957306 2.576063 3.577707 17 O 6.010233 4.927043 3.922164 4.425641 5.674943 18 H 4.926952 4.222676 2.783680 2.172754 3.456630 19 H 4.049724 2.704063 2.149429 3.462184 4.641583 6 7 8 9 10 6 C 0.000000 7 H 4.937099 0.000000 8 H 2.179289 5.554928 0.000000 9 H 3.437281 3.695981 2.491439 0.000000 10 C 4.228327 1.085567 4.593354 2.665498 0.000000 11 C 3.693300 2.711234 5.302871 4.631921 2.879473 12 H 2.135185 4.944910 4.304835 5.001657 4.639462 13 H 1.087664 6.018804 2.463746 4.306780 5.314085 14 H 4.051648 3.738527 5.921495 5.572642 3.942948 15 S 5.004198 2.509914 5.704458 4.221571 2.331150 16 O 4.533379 2.880568 5.769094 4.781395 2.889133 17 O 6.341907 2.785540 6.867842 5.037695 2.928426 18 H 4.615786 2.123923 6.010122 4.926248 2.688156 19 H 4.872035 1.792146 4.768277 2.452576 1.082857 11 12 13 14 15 11 C 0.000000 12 H 2.660112 0.000000 13 H 4.590930 2.495452 0.000000 14 H 1.083778 2.462825 4.773855 0.000000 15 S 3.077360 4.940338 5.982311 3.757460 0.000000 16 O 2.046874 3.908246 5.436221 2.442121 1.455311 17 O 4.108056 6.270213 7.351424 4.794559 1.429025 18 H 1.084183 3.717065 5.570078 1.811293 2.977037 19 H 3.959774 5.586756 5.931570 5.017191 2.799526 16 17 18 19 16 O 0.000000 17 O 2.595968 0.000000 18 H 2.206066 3.661460 0.000000 19 H 3.723651 3.059702 3.718569 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 2.729280 -1.122620 -0.448622 2 6 0 1.577936 -1.552731 0.120789 3 6 0 0.584773 -0.616330 0.640256 4 6 0 0.874036 0.807699 0.521151 5 6 0 2.114389 1.206123 -0.134283 6 6 0 3.005720 0.291657 -0.585504 7 1 0 -1.256128 -0.511440 1.773869 8 1 0 3.477872 -1.822945 -0.819667 9 1 0 1.360826 -2.614662 0.228460 10 6 0 -0.636960 -1.067318 1.076669 11 6 0 -0.065738 1.746605 0.860090 12 1 0 2.299828 2.276121 -0.235315 13 1 0 3.940092 0.585235 -1.058552 14 1 0 0.027429 2.785563 0.566047 15 16 0 -1.977229 -0.168582 -0.605653 16 8 0 -1.439137 1.182404 -0.548860 17 8 0 -3.254178 -0.633069 -0.163199 18 1 0 -0.882044 1.567335 1.550711 19 1 0 -0.886309 -2.121075 1.078096 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0266892 0.6935823 0.5939742 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 337.7281974739 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational Labs\Transition States - 3rd Year\Exercise3\daexo\exo_guessts_tsberny_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999884 -0.014166 0.001593 -0.005421 Ang= -1.75 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) = -0.378442424994E-02 A.U. after 16 cycles NFock= 15 Conv=0.54D-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 0.000548539 0.000597361 -0.000248726 2 6 -0.000654195 0.000228318 0.000437545 3 6 0.001937180 0.001055115 -0.001007387 4 6 0.002740482 -0.003350006 -0.000601149 5 6 -0.000841454 0.000256325 0.000758806 6 6 0.000260973 -0.000909965 -0.000118291 7 1 0.000219800 -0.000089987 0.000250920 8 1 -0.000014847 0.000004600 -0.000014665 9 1 -0.000017417 0.000004751 -0.000032390 10 6 -0.002213209 0.000302110 -0.000401138 11 6 -0.004223115 0.001551768 -0.001803388 12 1 0.000012842 -0.000011120 0.000006675 13 1 -0.000019494 -0.000002827 -0.000002181 14 1 0.000486824 0.000502155 0.000447499 15 16 -0.000300857 -0.002892720 0.000679135 16 8 0.001926509 0.002877876 0.001059800 17 8 -0.000144712 -0.000073405 0.000070656 18 1 0.000295705 -0.000062149 0.000463178 19 1 0.000000446 0.000011799 0.000055101 ------------------------------------------------------------------- Cartesian Forces: Max 0.004223115 RMS 0.001188092 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003353905 RMS 0.000528168 Search for a saddle point. Step number 3 out of a maximum of 113 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 --- -0.01775 0.00298 0.00558 0.00806 0.00985 Eigenvalues --- 0.01132 0.01482 0.01646 0.01781 0.01855 Eigenvalues --- 0.02182 0.02269 0.02375 0.02671 0.02860 Eigenvalues --- 0.03028 0.03054 0.03545 0.03865 0.04697 Eigenvalues --- 0.05513 0.06189 0.06532 0.08067 0.10222 Eigenvalues --- 0.10409 0.10937 0.11092 0.11145 0.13742 Eigenvalues --- 0.14733 0.14899 0.16440 0.24087 0.25848 Eigenvalues --- 0.26099 0.26205 0.27211 0.27305 0.27715 Eigenvalues --- 0.27998 0.31785 0.37450 0.39076 0.42139 Eigenvalues --- 0.45898 0.51376 0.62919 0.64858 0.66063 Eigenvalues --- 0.71356 Eigenvectors required to have negative eigenvalues: R17 R14 D29 D32 D20 1 0.69786 0.36513 -0.28133 -0.23573 0.19906 D17 R21 D38 D21 D42 1 0.15686 0.15309 -0.10291 0.09970 -0.09394 RFO step: Lambda0=2.778803881D-04 Lambda=-1.39339527D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01857056 RMS(Int)= 0.00018318 Iteration 2 RMS(Cart)= 0.00020449 RMS(Int)= 0.00005982 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00005982 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55974 0.00041 0.00000 -0.00073 -0.00073 2.55901 R2 2.73543 -0.00063 0.00000 0.00108 0.00108 2.73651 R3 2.06016 -0.00001 0.00000 -0.00006 -0.00006 2.06011 R4 2.75995 -0.00042 0.00000 0.00141 0.00141 2.76135 R5 2.05835 -0.00001 0.00000 0.00008 0.00008 2.05843 R6 2.75519 -0.00106 0.00000 0.00342 0.00338 2.75857 R7 2.59552 0.00164 0.00000 -0.00329 -0.00331 2.59221 R8 2.75590 -0.00065 0.00000 0.00118 0.00118 2.75708 R9 2.59079 0.00335 0.00000 -0.00193 -0.00194 2.58885 R10 2.55939 0.00053 0.00000 -0.00061 -0.00061 2.55878 R11 2.06101 -0.00001 0.00000 0.00001 0.00001 2.06102 R12 2.05539 -0.00002 0.00000 0.00006 0.00006 2.05544 R13 2.05142 -0.00002 0.00000 -0.00093 -0.00093 2.05049 R14 4.40523 -0.00100 0.00000 0.03122 0.03120 4.43644 R15 2.04630 -0.00001 0.00000 -0.00044 -0.00044 2.04587 R16 2.04804 0.00039 0.00000 0.00000 0.00000 2.04804 R17 3.86803 -0.00129 0.00000 0.07507 0.07517 3.94320 R18 2.04881 0.00011 0.00000 -0.00100 -0.00087 2.04794 R19 2.75014 0.00267 0.00000 -0.00369 -0.00365 2.74649 R20 2.70047 0.00017 0.00000 -0.00203 -0.00203 2.69843 R21 4.16886 -0.00020 0.00000 -0.00335 -0.00347 4.16539 A1 2.10867 -0.00016 0.00000 0.00011 0.00010 2.10877 A2 2.12086 0.00008 0.00000 0.00030 0.00030 2.12116 A3 2.05365 0.00008 0.00000 -0.00041 -0.00041 2.05325 A4 2.12225 0.00003 0.00000 0.00042 0.00041 2.12267 A5 2.11829 -0.00001 0.00000 0.00010 0.00011 2.11839 A6 2.04247 -0.00002 0.00000 -0.00053 -0.00052 2.04195 A7 2.05133 0.00009 0.00000 -0.00044 -0.00047 2.05086 A8 2.10293 -0.00015 0.00000 -0.00039 -0.00039 2.10254 A9 2.12133 0.00007 0.00000 0.00203 0.00200 2.12333 A10 2.06269 0.00019 0.00000 -0.00067 -0.00070 2.06199 A11 2.10912 -0.00021 0.00000 0.00181 0.00179 2.11091 A12 2.10251 0.00003 0.00000 0.00007 0.00006 2.10258 A13 2.12352 0.00002 0.00000 0.00055 0.00053 2.12405 A14 2.04235 0.00000 0.00000 -0.00056 -0.00055 2.04180 A15 2.11725 -0.00002 0.00000 0.00003 0.00004 2.11728 A16 2.09728 -0.00017 0.00000 0.00039 0.00038 2.09766 A17 2.05884 0.00009 0.00000 -0.00053 -0.00053 2.05832 A18 2.12706 0.00008 0.00000 0.00015 0.00015 2.12721 A19 2.14513 0.00004 0.00000 0.00159 0.00156 2.14669 A20 1.72695 0.00025 0.00000 -0.00599 -0.00608 1.72086 A21 2.12325 -0.00014 0.00000 0.00328 0.00318 2.12642 A22 1.50890 0.00012 0.00000 -0.00220 -0.00220 1.50670 A23 1.94563 0.00000 0.00000 0.00252 0.00245 1.94808 A24 1.81701 -0.00010 0.00000 -0.01035 -0.01026 1.80675 A25 2.13001 0.00005 0.00000 0.00181 0.00168 2.13169 A26 1.67196 0.00002 0.00000 0.00131 0.00117 1.67313 A27 2.16561 -0.00030 0.00000 -0.00093 -0.00089 2.16472 A28 1.70638 0.00041 0.00000 0.03049 0.03046 1.73684 A29 1.97802 0.00012 0.00000 -0.00028 -0.00021 1.97781 A30 1.68822 -0.00003 0.00000 -0.00211 -0.00216 1.68606 A31 1.73655 0.00004 0.00000 -0.00283 -0.00280 1.73375 A32 2.23960 -0.00011 0.00000 0.00667 0.00665 2.24625 A33 2.13038 -0.00015 0.00000 -0.00240 -0.00258 2.12780 A34 1.86763 -0.00025 0.00000 0.00866 0.00891 1.87654 D1 -0.02050 0.00002 0.00000 0.00025 0.00024 -0.02027 D2 -3.14143 0.00003 0.00000 0.00036 0.00035 -3.14108 D3 3.12200 0.00001 0.00000 0.00006 0.00005 3.12205 D4 0.00108 0.00002 0.00000 0.00017 0.00016 0.00124 D5 0.00808 -0.00002 0.00000 -0.00450 -0.00451 0.00358 D6 -3.13138 -0.00001 0.00000 -0.00463 -0.00463 -3.13600 D7 -3.13438 -0.00001 0.00000 -0.00432 -0.00433 -3.13871 D8 0.00934 0.00000 0.00000 -0.00445 -0.00445 0.00489 D9 0.00312 0.00003 0.00000 0.01009 0.01011 0.01323 D10 3.01451 0.00010 0.00000 0.02045 0.02043 3.03494 D11 3.12490 0.00002 0.00000 0.01000 0.01001 3.13491 D12 -0.14690 0.00010 0.00000 0.02035 0.02033 -0.12657 D13 0.02529 -0.00006 0.00000 -0.01600 -0.01600 0.00928 D14 3.02487 -0.00001 0.00000 -0.00643 -0.00645 3.01841 D15 -2.98464 -0.00012 0.00000 -0.02627 -0.02626 -3.01090 D16 0.01494 -0.00007 0.00000 -0.01670 -0.01671 -0.00177 D17 2.75091 -0.00029 0.00000 0.02103 0.02105 2.77196 D18 -1.93418 0.00003 0.00000 0.01475 0.01469 -1.91949 D19 0.03389 0.00002 0.00000 -0.00119 -0.00124 0.03265 D20 -0.52619 -0.00021 0.00000 0.03161 0.03160 -0.49459 D21 1.07190 0.00011 0.00000 0.02533 0.02525 1.09715 D22 3.03997 0.00010 0.00000 0.00938 0.00932 3.04929 D23 -0.03839 0.00006 0.00000 0.01247 0.01247 -0.02593 D24 3.11560 0.00003 0.00000 0.01071 0.01070 3.12631 D25 -3.03853 0.00003 0.00000 0.00279 0.00282 -3.03571 D26 0.11547 0.00000 0.00000 0.00103 0.00105 0.11652 D27 -2.88275 -0.00050 0.00000 -0.02364 -0.02363 -2.90638 D28 -1.08624 0.00002 0.00000 0.01443 0.01442 -1.07182 D29 0.41690 0.00057 0.00000 -0.02856 -0.02848 0.38842 D30 0.11359 -0.00044 0.00000 -0.01390 -0.01391 0.09967 D31 1.91010 0.00008 0.00000 0.02417 0.02414 1.93424 D32 -2.86995 0.00064 0.00000 -0.01882 -0.01876 -2.88871 D33 0.02197 -0.00003 0.00000 -0.00209 -0.00208 0.01989 D34 -3.12184 -0.00003 0.00000 -0.00195 -0.00196 -3.12380 D35 -3.13256 0.00001 0.00000 -0.00026 -0.00024 -3.13280 D36 0.00682 0.00000 0.00000 -0.00012 -0.00012 0.00670 D37 -0.86072 -0.00022 0.00000 -0.02222 -0.02225 -0.88297 D38 3.14044 -0.00012 0.00000 -0.02774 -0.02774 3.11270 D39 1.28201 -0.00016 0.00000 -0.02110 -0.02113 1.26089 D40 -1.00001 -0.00005 0.00000 -0.02662 -0.02662 -1.02663 D41 -3.05926 -0.00013 0.00000 -0.01937 -0.01942 -3.07868 D42 0.94190 -0.00003 0.00000 -0.02489 -0.02491 0.91699 D43 1.01403 -0.00012 0.00000 -0.02690 -0.02696 0.98707 D44 -3.11356 0.00002 0.00000 -0.01827 -0.01809 -3.13165 D45 -0.08716 -0.00005 0.00000 0.02675 0.02663 -0.06053 D46 -0.57102 -0.00006 0.00000 0.02159 0.02174 -0.54928 D47 1.79357 -0.00006 0.00000 0.02367 0.02352 1.81708 D48 1.30971 -0.00006 0.00000 0.01851 0.01863 1.32834 Item Value Threshold Converged? Maximum Force 0.003354 0.000450 NO RMS Force 0.000528 0.000300 NO Maximum Displacement 0.090685 0.001800 NO RMS Displacement 0.018589 0.001200 NO Predicted change in Energy= 7.094398D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.670238 -1.255938 -0.395539 2 6 0 1.500423 -1.584587 0.202204 3 6 0 0.568295 -0.563404 0.675027 4 6 0 0.935366 0.833724 0.464730 5 6 0 2.196515 1.119725 -0.210801 6 6 0 3.029676 0.130204 -0.610968 7 1 0 -1.247065 -0.278489 1.816737 8 1 0 3.372846 -2.018748 -0.731571 9 1 0 1.221289 -2.624173 0.369131 10 6 0 -0.663485 -0.918529 1.163157 11 6 0 0.054442 1.843896 0.748122 12 1 0 2.445118 2.169483 -0.371140 13 1 0 3.978089 0.340526 -1.100210 14 1 0 0.213616 2.860222 0.407072 15 16 0 -1.988135 -0.084673 -0.586558 16 8 0 -1.403326 1.245446 -0.619685 17 8 0 -3.275063 -0.482619 -0.112750 18 1 0 -0.779081 1.747093 1.433922 19 1 0 -0.969951 -1.953928 1.241311 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354169 0.000000 3 C 2.458430 1.461246 0.000000 4 C 2.848952 2.497286 1.459771 0.000000 5 C 2.429469 2.822840 2.503740 1.458984 0.000000 6 C 1.448101 2.437288 2.862390 2.457275 1.354048 7 H 4.603785 3.444024 2.163379 2.797847 4.233693 8 H 1.090163 2.136914 3.458620 3.938152 3.391898 9 H 2.134535 1.089274 2.183287 3.471014 3.912053 10 C 3.695550 2.459585 1.371738 2.472755 3.771185 11 C 4.214180 3.760769 2.462616 1.369958 2.456101 12 H 3.432898 3.913339 3.476436 2.182266 1.090644 13 H 2.180764 3.397230 3.949082 3.456942 2.138272 14 H 4.860241 4.631865 3.452363 2.151962 2.709794 15 S 4.807160 3.878392 2.890695 3.239679 4.370705 16 O 4.785508 4.137190 2.972458 2.610546 3.625168 17 O 6.002049 4.911088 3.924094 4.449039 5.702217 18 H 4.925741 4.220587 2.780241 2.170922 3.457293 19 H 4.051844 2.705347 2.149520 3.464724 4.645694 6 7 8 9 10 6 C 0.000000 7 H 4.934704 0.000000 8 H 2.179519 5.555714 0.000000 9 H 3.437652 3.700077 2.491442 0.000000 10 C 4.229279 1.085073 4.592651 2.663094 0.000000 11 C 3.692680 2.709313 5.302953 4.633444 2.884209 12 H 2.134921 4.940809 4.304866 5.002489 4.642554 13 H 1.087694 6.016145 2.463409 4.306779 5.315285 14 H 4.052110 3.737947 5.922971 5.576327 3.952206 15 S 5.022469 2.522415 5.701035 4.202714 2.347663 16 O 4.571143 2.878011 5.786130 4.779153 2.899772 17 O 6.354015 2.806664 6.851082 5.003563 2.939098 18 H 4.615467 2.113892 6.009111 4.923741 2.681831 19 H 4.875609 1.793043 4.770362 2.451828 1.082626 11 12 13 14 15 11 C 0.000000 12 H 2.659716 0.000000 13 H 4.590366 2.495321 0.000000 14 H 1.083776 2.462181 4.774099 0.000000 15 S 3.110124 4.978088 6.003371 3.808860 0.000000 16 O 2.086653 3.965619 5.478084 2.505241 1.453381 17 O 4.152032 6.310379 7.366197 4.859597 1.427949 18 H 1.083722 3.719156 5.570541 1.810780 2.983206 19 H 3.964351 5.591531 5.935515 5.027208 2.805694 16 17 18 19 16 O 0.000000 17 O 2.597421 0.000000 18 H 2.204230 3.686968 0.000000 19 H 3.726542 3.051519 3.710941 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 2.716924 -1.144850 -0.449922 2 6 0 1.560934 -1.555987 0.123164 3 6 0 0.583367 -0.603424 0.644918 4 6 0 0.889222 0.817702 0.511549 5 6 0 2.138565 1.194464 -0.141005 6 6 0 3.015652 0.265258 -0.589043 7 1 0 -1.246158 -0.459906 1.790540 8 1 0 3.453417 -1.857044 -0.822496 9 1 0 1.327326 -2.614251 0.232802 10 6 0 -0.633036 -1.037808 1.106804 11 6 0 -0.036143 1.771680 0.843829 12 1 0 2.341205 2.261188 -0.243685 13 1 0 3.955340 0.542838 -1.061287 14 1 0 0.079164 2.810827 0.558437 15 16 0 -1.987892 -0.170121 -0.602875 16 8 0 -1.462089 1.184190 -0.561751 17 8 0 -3.257463 -0.648870 -0.157872 18 1 0 -0.866633 1.601836 1.519027 19 1 0 -0.893871 -2.088333 1.127875 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0130460 0.6896463 0.5908527 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 337.2348173626 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational Labs\Transition States - 3rd Year\Exercise3\daexo\exo_guessts_tsberny_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999979 0.005944 -0.001137 0.002266 Ang= 0.74 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) = -0.372641680445E-02 A.U. after 15 cycles NFock= 14 Conv=0.78D-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 -0.000065624 -0.000086396 0.000028647 2 6 0.000061414 -0.000020183 -0.000047691 3 6 -0.000273976 -0.000156674 0.000192921 4 6 -0.000270579 0.000260941 -0.000082543 5 6 0.000086216 -0.000030266 -0.000110203 6 6 -0.000006503 0.000119616 0.000004785 7 1 -0.000028106 0.000059151 -0.000054319 8 1 0.000002397 -0.000002546 -0.000000622 9 1 0.000000463 -0.000003050 0.000000168 10 6 0.000460734 -0.000100160 0.000133984 11 6 0.000427551 -0.000112236 0.000381118 12 1 0.000000685 0.000002632 -0.000002162 13 1 0.000004166 0.000000345 0.000003890 14 1 -0.000075368 -0.000078200 -0.000084421 15 16 -0.000102826 0.000298408 -0.000136253 16 8 -0.000181615 -0.000143362 -0.000271916 17 8 -0.000011658 -0.000012027 -0.000082592 18 1 -0.000053873 0.000038113 0.000061237 19 1 0.000026501 -0.000034107 0.000065970 ------------------------------------------------------------------- Cartesian Forces: Max 0.000460734 RMS 0.000145884 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000346249 RMS 0.000066191 Search for a saddle point. Step number 4 out of a maximum of 113 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.02150 0.00336 0.00652 0.00811 0.01001 Eigenvalues --- 0.01126 0.01448 0.01641 0.01759 0.01858 Eigenvalues --- 0.02181 0.02269 0.02371 0.02683 0.02858 Eigenvalues --- 0.03047 0.03063 0.03543 0.03877 0.04697 Eigenvalues --- 0.05515 0.06181 0.06522 0.08110 0.10235 Eigenvalues --- 0.10413 0.10937 0.11092 0.11146 0.13752 Eigenvalues --- 0.14733 0.14901 0.16452 0.24149 0.25848 Eigenvalues --- 0.26098 0.26207 0.27218 0.27312 0.27715 Eigenvalues --- 0.27998 0.31775 0.37429 0.39075 0.42136 Eigenvalues --- 0.45886 0.51374 0.62918 0.64856 0.66022 Eigenvalues --- 0.71351 Eigenvectors required to have negative eigenvalues: R17 R14 D29 D32 D20 1 -0.67310 -0.39979 0.27576 0.22941 -0.20645 D17 R21 D38 D42 D40 1 -0.16744 -0.15879 0.11367 0.10530 0.09582 RFO step: Lambda0=5.922388570D-06 Lambda=-9.36175102D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00653789 RMS(Int)= 0.00001920 Iteration 2 RMS(Cart)= 0.00002043 RMS(Int)= 0.00000620 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000620 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55901 -0.00004 0.00000 0.00016 0.00016 2.55917 R2 2.73651 0.00009 0.00000 -0.00017 -0.00017 2.73635 R3 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R4 2.76135 0.00004 0.00000 -0.00028 -0.00028 2.76108 R5 2.05843 0.00000 0.00000 -0.00003 -0.00003 2.05840 R6 2.75857 0.00011 0.00000 -0.00072 -0.00073 2.75784 R7 2.59221 -0.00029 0.00000 0.00017 0.00017 2.59238 R8 2.75708 0.00009 0.00000 -0.00049 -0.00049 2.75659 R9 2.58885 -0.00022 0.00000 0.00100 0.00100 2.58985 R10 2.55878 -0.00005 0.00000 0.00022 0.00022 2.55900 R11 2.06102 0.00000 0.00000 -0.00001 -0.00001 2.06101 R12 2.05544 0.00000 0.00000 -0.00004 -0.00004 2.05540 R13 2.05049 0.00002 0.00000 0.00000 0.00000 2.05049 R14 4.43644 0.00035 0.00000 0.00253 0.00253 4.43897 R15 2.04587 0.00003 0.00000 -0.00011 -0.00011 2.04575 R16 2.04804 -0.00006 0.00000 -0.00004 -0.00004 2.04800 R17 3.94320 0.00010 0.00000 -0.01941 -0.01940 3.92380 R18 2.04794 0.00003 0.00000 0.00037 0.00039 2.04833 R19 2.74649 -0.00016 0.00000 0.00088 0.00088 2.74737 R20 2.69843 -0.00001 0.00000 -0.00016 -0.00016 2.69828 R21 4.16539 0.00014 0.00000 0.00849 0.00848 4.17387 A1 2.10877 0.00002 0.00000 0.00000 0.00000 2.10878 A2 2.12116 -0.00001 0.00000 -0.00006 -0.00006 2.12110 A3 2.05325 -0.00001 0.00000 0.00006 0.00006 2.05331 A4 2.12267 0.00000 0.00000 -0.00020 -0.00020 2.12246 A5 2.11839 0.00000 0.00000 0.00009 0.00009 2.11848 A6 2.04195 0.00000 0.00000 0.00012 0.00012 2.04207 A7 2.05086 0.00000 0.00000 0.00016 0.00016 2.05102 A8 2.10254 0.00001 0.00000 0.00059 0.00060 2.10314 A9 2.12333 -0.00001 0.00000 -0.00099 -0.00100 2.12233 A10 2.06199 -0.00003 0.00000 0.00023 0.00022 2.06221 A11 2.11091 0.00003 0.00000 -0.00076 -0.00076 2.11015 A12 2.10258 0.00000 0.00000 0.00044 0.00044 2.10302 A13 2.12405 0.00000 0.00000 -0.00019 -0.00019 2.12386 A14 2.04180 0.00000 0.00000 0.00021 0.00021 2.04201 A15 2.11728 0.00000 0.00000 -0.00003 -0.00002 2.11726 A16 2.09766 0.00001 0.00000 -0.00005 -0.00006 2.09761 A17 2.05832 -0.00001 0.00000 0.00010 0.00010 2.05842 A18 2.12721 0.00000 0.00000 -0.00005 -0.00005 2.12716 A19 2.14669 0.00000 0.00000 -0.00010 -0.00011 2.14658 A20 1.72086 -0.00006 0.00000 -0.00239 -0.00239 1.71848 A21 2.12642 -0.00001 0.00000 0.00013 0.00013 2.12655 A22 1.50670 -0.00002 0.00000 -0.00197 -0.00198 1.50472 A23 1.94808 0.00001 0.00000 -0.00002 -0.00002 1.94806 A24 1.80675 0.00007 0.00000 0.00451 0.00451 1.81126 A25 2.13169 -0.00002 0.00000 -0.00055 -0.00056 2.13113 A26 1.67313 -0.00004 0.00000 -0.00043 -0.00044 1.67268 A27 2.16472 0.00007 0.00000 -0.00025 -0.00025 2.16447 A28 1.73684 -0.00011 0.00000 -0.00987 -0.00988 1.72695 A29 1.97781 -0.00003 0.00000 0.00041 0.00042 1.97823 A30 1.68606 0.00000 0.00000 0.00005 0.00005 1.68611 A31 1.73375 0.00006 0.00000 0.00167 0.00166 1.73541 A32 2.24625 0.00001 0.00000 0.00090 0.00090 2.24715 A33 2.12780 -0.00002 0.00000 0.00033 0.00031 2.12811 A34 1.87654 0.00000 0.00000 -0.00033 -0.00029 1.87625 D1 -0.02027 0.00000 0.00000 0.00007 0.00007 -0.02020 D2 -3.14108 0.00000 0.00000 -0.00051 -0.00050 -3.14158 D3 3.12205 0.00000 0.00000 0.00034 0.00034 3.12239 D4 0.00124 0.00000 0.00000 -0.00023 -0.00023 0.00101 D5 0.00358 0.00000 0.00000 0.00138 0.00138 0.00495 D6 -3.13600 0.00000 0.00000 0.00129 0.00129 -3.13471 D7 -3.13871 0.00000 0.00000 0.00111 0.00111 -3.13760 D8 0.00489 0.00000 0.00000 0.00102 0.00102 0.00592 D9 0.01323 0.00000 0.00000 -0.00356 -0.00356 0.00968 D10 3.03494 -0.00001 0.00000 -0.00587 -0.00587 3.02907 D11 3.13491 0.00000 0.00000 -0.00301 -0.00301 3.13190 D12 -0.12657 -0.00001 0.00000 -0.00532 -0.00532 -0.13189 D13 0.00928 0.00000 0.00000 0.00553 0.00553 0.01482 D14 3.01841 0.00002 0.00000 0.00476 0.00476 3.02317 D15 -3.01090 0.00001 0.00000 0.00776 0.00776 -3.00314 D16 -0.00177 0.00003 0.00000 0.00699 0.00698 0.00521 D17 2.77196 0.00006 0.00000 0.00043 0.00043 2.77238 D18 -1.91949 -0.00001 0.00000 -0.00352 -0.00352 -1.92301 D19 0.03265 0.00004 0.00000 0.00042 0.00042 0.03307 D20 -0.49459 0.00005 0.00000 -0.00190 -0.00190 -0.49649 D21 1.09715 -0.00002 0.00000 -0.00585 -0.00585 1.09130 D22 3.04929 0.00003 0.00000 -0.00191 -0.00191 3.04738 D23 -0.02593 0.00000 0.00000 -0.00435 -0.00435 -0.03027 D24 3.12631 0.00000 0.00000 -0.00355 -0.00355 3.12276 D25 -3.03571 -0.00003 0.00000 -0.00348 -0.00348 -3.03919 D26 0.11652 -0.00002 0.00000 -0.00268 -0.00268 0.11384 D27 -2.90638 0.00005 0.00000 0.00409 0.00408 -2.90230 D28 -1.07182 -0.00011 0.00000 -0.00833 -0.00834 -1.08016 D29 0.38842 -0.00010 0.00000 0.00731 0.00731 0.39573 D30 0.09967 0.00007 0.00000 0.00327 0.00327 0.10294 D31 1.93424 -0.00009 0.00000 -0.00915 -0.00916 1.92508 D32 -2.88871 -0.00009 0.00000 0.00649 0.00650 -2.88221 D33 0.01989 0.00000 0.00000 0.00085 0.00085 0.02074 D34 -3.12380 0.00001 0.00000 0.00094 0.00094 -3.12286 D35 -3.13280 -0.00001 0.00000 0.00002 0.00002 -3.13279 D36 0.00670 0.00000 0.00000 0.00011 0.00011 0.00681 D37 -0.88297 -0.00001 0.00000 -0.00159 -0.00158 -0.88455 D38 3.11270 -0.00003 0.00000 -0.00305 -0.00305 3.10966 D39 1.26089 -0.00001 0.00000 -0.00201 -0.00201 1.25888 D40 -1.02663 -0.00003 0.00000 -0.00347 -0.00347 -1.03010 D41 -3.07868 0.00000 0.00000 -0.00238 -0.00238 -3.08106 D42 0.91699 -0.00002 0.00000 -0.00384 -0.00384 0.91315 D43 0.98707 0.00003 0.00000 0.00156 0.00156 0.98862 D44 -3.13165 -0.00002 0.00000 -0.00146 -0.00144 -3.13309 D45 -0.06053 -0.00002 0.00000 0.00105 0.00104 -0.05949 D46 -0.54928 -0.00002 0.00000 0.00136 0.00138 -0.54790 D47 1.81708 0.00005 0.00000 0.00365 0.00364 1.82072 D48 1.32834 0.00005 0.00000 0.00397 0.00398 1.33232 Item Value Threshold Converged? Maximum Force 0.000346 0.000450 YES RMS Force 0.000066 0.000300 YES Maximum Displacement 0.024858 0.001800 NO RMS Displacement 0.006539 0.001200 NO Predicted change in Energy=-1.719125D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.670738 -1.256257 -0.393769 2 6 0 1.502722 -1.585753 0.207213 3 6 0 0.568986 -0.565146 0.677647 4 6 0 0.934123 0.831825 0.465618 5 6 0 2.191756 1.118828 -0.215458 6 6 0 3.026190 0.129923 -0.614898 7 1 0 -1.249247 -0.279658 1.814674 8 1 0 3.374594 -2.018531 -0.728395 9 1 0 1.226284 -2.625404 0.378058 10 6 0 -0.664029 -0.920144 1.162995 11 6 0 0.052467 1.841109 0.752437 12 1 0 2.437328 2.168636 -0.380052 13 1 0 3.972618 0.340968 -1.107612 14 1 0 0.207474 2.856700 0.407362 15 16 0 -1.981209 -0.077396 -0.589893 16 8 0 -1.394546 1.252584 -0.615471 17 8 0 -3.271279 -0.476436 -0.125904 18 1 0 -0.774523 1.744817 1.446494 19 1 0 -0.970643 -1.955436 1.241146 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354255 0.000000 3 C 2.458236 1.461099 0.000000 4 C 2.848590 2.496951 1.459387 0.000000 5 C 2.429454 2.822796 2.503355 1.458724 0.000000 6 C 1.448012 2.437286 2.862105 2.457016 1.354166 7 H 4.604047 3.444292 2.163401 2.796865 4.232931 8 H 1.090161 2.136952 3.458427 3.937778 3.391937 9 H 2.134649 1.089256 2.183222 3.470657 3.911991 10 C 3.695559 2.459953 1.371829 2.471805 3.770020 11 C 4.214594 3.760836 2.462203 1.370487 2.456638 12 H 3.432865 3.913286 3.476060 2.182166 1.090639 13 H 2.180732 3.397264 3.948785 3.456652 2.138334 14 H 4.860647 4.631751 3.451489 2.152099 2.710254 15 S 4.802997 3.879213 2.889300 3.231090 4.357153 16 O 4.782255 4.138493 2.971827 2.601632 3.611020 17 O 5.998953 4.912498 3.924437 4.443743 5.691893 18 H 4.925731 4.220706 2.780660 2.171437 3.457276 19 H 4.052339 2.706144 2.149627 3.463871 4.644735 6 7 8 9 10 6 C 0.000000 7 H 4.934566 0.000000 8 H 2.179477 5.556148 0.000000 9 H 3.437651 3.700627 2.491539 0.000000 10 C 4.228624 1.085075 4.592852 2.664080 0.000000 11 C 3.693344 2.705635 5.303415 4.633329 2.882089 12 H 2.135009 4.939818 4.304902 5.002417 4.641118 13 H 1.087673 6.016046 2.463468 4.306847 5.314561 14 H 4.052837 3.733539 5.923552 5.576047 3.949057 15 S 5.011751 2.521631 5.698404 4.209190 2.349000 16 O 4.561061 2.876540 5.784258 4.784834 2.901266 17 O 6.345464 2.809480 6.848991 5.010002 2.942089 18 H 4.615478 2.111734 6.009001 4.923780 2.682274 19 H 4.875274 1.792982 4.771180 2.453623 1.082566 11 12 13 14 15 11 C 0.000000 12 H 2.660333 0.000000 13 H 4.591055 2.495361 0.000000 14 H 1.083758 2.462865 4.774972 0.000000 15 S 3.101345 4.961065 5.990919 3.793912 0.000000 16 O 2.076386 3.946877 5.466232 2.487136 1.453848 17 O 4.146057 6.296761 7.355675 4.847257 1.427866 18 H 1.083927 3.719123 5.570421 1.811187 2.987210 19 H 3.962239 5.590217 5.935146 5.023924 2.810869 16 17 18 19 16 O 0.000000 17 O 2.598329 0.000000 18 H 2.208715 3.693264 0.000000 19 H 3.730699 3.057646 3.711132 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 2.718553 -1.139009 -0.451199 2 6 0 1.565839 -1.555241 0.125005 3 6 0 0.584510 -0.606785 0.646765 4 6 0 0.884603 0.815248 0.514188 5 6 0 2.128994 1.197707 -0.143910 6 6 0 3.009495 0.272316 -0.593505 7 1 0 -1.247562 -0.469604 1.789131 8 1 0 3.457912 -1.848025 -0.824154 9 1 0 1.337784 -2.614486 0.236678 10 6 0 -0.631688 -1.045044 1.105790 11 6 0 -0.043770 1.765027 0.852239 12 1 0 2.325730 2.265302 -0.248926 13 1 0 3.946144 0.554108 -1.069231 14 1 0 0.064494 2.804318 0.564691 15 16 0 -1.982841 -0.168273 -0.604023 16 8 0 -1.458752 1.186869 -0.553086 17 8 0 -3.253932 -0.651921 -0.169038 18 1 0 -0.866904 1.592047 1.535925 19 1 0 -0.889885 -2.096194 1.125008 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0107832 0.6912284 0.5922550 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 337.3381738510 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational Labs\Transition States - 3rd Year\Exercise3\daexo\exo_guessts_tsberny_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.001627 0.000187 -0.000817 Ang= -0.21 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) = -0.372752168244E-02 A.U. after 15 cycles NFock= 14 Conv=0.25D-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 0.000014971 0.000026552 -0.000013913 2 6 -0.000026701 0.000007478 0.000005480 3 6 0.000087656 0.000043341 -0.000019209 4 6 0.000160953 -0.000155103 -0.000005526 5 6 -0.000037453 0.000009478 0.000036641 6 6 0.000012361 -0.000040191 -0.000005615 7 1 0.000002187 -0.000013137 0.000019439 8 1 0.000000963 0.000000769 0.000002637 9 1 0.000003686 0.000002121 0.000005917 10 6 -0.000085890 0.000021840 -0.000044241 11 6 -0.000154900 0.000099269 -0.000072187 12 1 -0.000001286 -0.000001071 -0.000002617 13 1 -0.000003735 -0.000000959 -0.000002225 14 1 0.000034140 0.000042556 0.000038211 15 16 -0.000076334 -0.000148674 0.000007318 16 8 0.000075319 0.000137834 0.000054883 17 8 -0.000008009 0.000002576 0.000003032 18 1 -0.000011843 -0.000023011 -0.000027292 19 1 0.000013916 -0.000011670 0.000019266 ------------------------------------------------------------------- Cartesian Forces: Max 0.000160953 RMS 0.000055929 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000168365 RMS 0.000027728 Search for a saddle point. Step number 5 out of a maximum of 113 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.02214 0.00333 0.00675 0.00813 0.01044 Eigenvalues --- 0.01212 0.01387 0.01630 0.01738 0.01871 Eigenvalues --- 0.02176 0.02269 0.02365 0.02673 0.02860 Eigenvalues --- 0.03049 0.03116 0.03546 0.03882 0.04699 Eigenvalues --- 0.05513 0.06148 0.06509 0.08119 0.10230 Eigenvalues --- 0.10411 0.10937 0.11092 0.11146 0.13753 Eigenvalues --- 0.14733 0.14902 0.16450 0.24130 0.25849 Eigenvalues --- 0.26100 0.26206 0.27215 0.27315 0.27714 Eigenvalues --- 0.27998 0.31799 0.37479 0.39079 0.42144 Eigenvalues --- 0.45896 0.51376 0.62914 0.64863 0.66091 Eigenvalues --- 0.71359 Eigenvectors required to have negative eigenvalues: R17 R14 D29 D32 D20 1 -0.67281 -0.40495 0.27430 0.22757 -0.21295 D17 R21 D38 D21 D42 1 -0.17010 -0.14445 0.10457 -0.10013 0.09361 RFO step: Lambda0=1.198901310D-07 Lambda=-6.58137996D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00103137 RMS(Int)= 0.00000063 Iteration 2 RMS(Cart)= 0.00000065 RMS(Int)= 0.00000028 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55917 0.00001 0.00000 -0.00001 -0.00001 2.55917 R2 2.73635 -0.00003 0.00000 -0.00001 -0.00001 2.73634 R3 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R4 2.76108 -0.00002 0.00000 0.00003 0.00003 2.76110 R5 2.05840 0.00000 0.00000 0.00000 0.00000 2.05839 R6 2.75784 -0.00004 0.00000 0.00003 0.00003 2.75787 R7 2.59238 0.00008 0.00000 0.00002 0.00002 2.59240 R8 2.75659 -0.00003 0.00000 -0.00001 -0.00001 2.75658 R9 2.58985 0.00017 0.00000 0.00005 0.00005 2.58989 R10 2.55900 0.00002 0.00000 0.00000 0.00000 2.55901 R11 2.06101 0.00000 0.00000 0.00000 0.00000 2.06101 R12 2.05540 0.00000 0.00000 -0.00001 -0.00001 2.05540 R13 2.05049 0.00000 0.00000 0.00000 0.00000 2.05049 R14 4.43897 0.00000 0.00000 0.00020 0.00020 4.43917 R15 2.04575 0.00001 0.00000 0.00005 0.00005 2.04580 R16 2.04800 0.00003 0.00000 0.00004 0.00004 2.04805 R17 3.92380 0.00000 0.00000 0.00242 0.00242 3.92622 R18 2.04833 0.00001 0.00000 -0.00003 -0.00003 2.04830 R19 2.74737 0.00015 0.00000 0.00011 0.00011 2.74749 R20 2.69828 0.00001 0.00000 0.00000 0.00000 2.69828 R21 4.17387 -0.00005 0.00000 -0.00298 -0.00298 4.17089 A1 2.10878 0.00000 0.00000 0.00001 0.00001 2.10878 A2 2.12110 0.00000 0.00000 0.00000 0.00000 2.12110 A3 2.05331 0.00000 0.00000 0.00000 0.00000 2.05331 A4 2.12246 0.00000 0.00000 0.00003 0.00003 2.12249 A5 2.11848 0.00000 0.00000 -0.00003 -0.00003 2.11846 A6 2.04207 0.00000 0.00000 0.00000 0.00000 2.04207 A7 2.05102 0.00000 0.00000 -0.00005 -0.00005 2.05097 A8 2.10314 -0.00001 0.00000 -0.00012 -0.00012 2.10301 A9 2.12233 0.00001 0.00000 0.00022 0.00022 2.12255 A10 2.06221 0.00001 0.00000 0.00003 0.00003 2.06224 A11 2.11015 -0.00002 0.00000 0.00001 0.00001 2.11016 A12 2.10302 0.00001 0.00000 -0.00004 -0.00004 2.10298 A13 2.12386 0.00000 0.00000 0.00001 0.00001 2.12387 A14 2.04201 0.00000 0.00000 0.00000 0.00000 2.04201 A15 2.11726 0.00000 0.00000 -0.00001 -0.00001 2.11725 A16 2.09761 -0.00001 0.00000 -0.00001 -0.00001 2.09759 A17 2.05842 0.00000 0.00000 0.00001 0.00001 2.05842 A18 2.12716 0.00000 0.00000 0.00001 0.00001 2.12717 A19 2.14658 0.00000 0.00000 0.00005 0.00005 2.14664 A20 1.71848 0.00005 0.00000 0.00070 0.00070 1.71918 A21 2.12655 -0.00002 0.00000 -0.00019 -0.00019 2.12637 A22 1.50472 -0.00001 0.00000 -0.00007 -0.00007 1.50465 A23 1.94806 0.00000 0.00000 -0.00007 -0.00007 1.94799 A24 1.81126 0.00000 0.00000 -0.00012 -0.00012 1.81115 A25 2.13113 0.00001 0.00000 0.00011 0.00011 2.13124 A26 1.67268 0.00003 0.00000 0.00039 0.00039 1.67308 A27 2.16447 -0.00002 0.00000 -0.00010 -0.00010 2.16437 A28 1.72695 0.00003 0.00000 0.00215 0.00215 1.72910 A29 1.97823 0.00001 0.00000 0.00000 0.00000 1.97823 A30 1.68611 -0.00002 0.00000 -0.00028 -0.00028 1.68583 A31 1.73541 0.00001 0.00000 0.00026 0.00026 1.73567 A32 2.24715 0.00000 0.00000 -0.00018 -0.00018 2.24698 A33 2.12811 0.00000 0.00000 0.00019 0.00019 2.12830 A34 1.87625 -0.00001 0.00000 0.00003 0.00003 1.87628 D1 -0.02020 0.00000 0.00000 0.00008 0.00008 -0.02011 D2 -3.14158 0.00001 0.00000 0.00027 0.00027 -3.14130 D3 3.12239 0.00000 0.00000 -0.00006 -0.00006 3.12233 D4 0.00101 0.00000 0.00000 0.00013 0.00013 0.00114 D5 0.00495 0.00000 0.00000 -0.00006 -0.00006 0.00489 D6 -3.13471 0.00000 0.00000 -0.00004 -0.00004 -3.13476 D7 -3.13760 0.00000 0.00000 0.00008 0.00008 -3.13752 D8 0.00592 0.00000 0.00000 0.00010 0.00010 0.00602 D9 0.00968 0.00000 0.00000 0.00027 0.00027 0.00994 D10 3.02907 0.00000 0.00000 0.00071 0.00071 3.02977 D11 3.13190 0.00000 0.00000 0.00008 0.00008 3.13199 D12 -0.13189 0.00000 0.00000 0.00053 0.00053 -0.13137 D13 0.01482 0.00000 0.00000 -0.00062 -0.00062 0.01420 D14 3.02317 0.00000 0.00000 -0.00059 -0.00059 3.02258 D15 -3.00314 0.00000 0.00000 -0.00104 -0.00104 -3.00419 D16 0.00521 -0.00001 0.00000 -0.00101 -0.00101 0.00420 D17 2.77238 -0.00002 0.00000 -0.00026 -0.00026 2.77213 D18 -1.92301 0.00000 0.00000 0.00012 0.00012 -1.92290 D19 0.03307 0.00002 0.00000 0.00040 0.00040 0.03347 D20 -0.49649 -0.00002 0.00000 0.00018 0.00018 -0.49631 D21 1.09130 0.00000 0.00000 0.00055 0.00055 1.09186 D22 3.04738 0.00002 0.00000 0.00084 0.00084 3.04823 D23 -0.03027 0.00000 0.00000 0.00067 0.00067 -0.02960 D24 3.12276 0.00000 0.00000 0.00037 0.00037 3.12313 D25 -3.03919 0.00001 0.00000 0.00063 0.00063 -3.03856 D26 0.11384 0.00000 0.00000 0.00033 0.00033 0.11417 D27 -2.90230 -0.00004 0.00000 -0.00151 -0.00151 -2.90381 D28 -1.08016 0.00003 0.00000 0.00138 0.00138 -1.07878 D29 0.39573 0.00001 0.00000 -0.00158 -0.00158 0.39415 D30 0.10294 -0.00004 0.00000 -0.00147 -0.00147 0.10147 D31 1.92508 0.00002 0.00000 0.00142 0.00142 1.92650 D32 -2.88221 0.00001 0.00000 -0.00154 -0.00154 -2.88375 D33 0.02074 0.00000 0.00000 -0.00033 -0.00033 0.02041 D34 -3.12286 0.00000 0.00000 -0.00035 -0.00035 -3.12321 D35 -3.13279 0.00000 0.00000 -0.00001 -0.00001 -3.13280 D36 0.00681 0.00000 0.00000 -0.00003 -0.00003 0.00677 D37 -0.88455 0.00000 0.00000 0.00056 0.00056 -0.88400 D38 3.10966 0.00000 0.00000 0.00076 0.00076 3.11041 D39 1.25888 0.00001 0.00000 0.00061 0.00061 1.25949 D40 -1.03010 0.00001 0.00000 0.00081 0.00081 -1.02928 D41 -3.08106 0.00000 0.00000 0.00052 0.00052 -3.08054 D42 0.91315 0.00000 0.00000 0.00072 0.00072 0.91387 D43 0.98862 -0.00001 0.00000 -0.00015 -0.00015 0.98847 D44 -3.13309 0.00001 0.00000 0.00055 0.00055 -3.13254 D45 -0.05949 0.00000 0.00000 -0.00037 -0.00037 -0.05986 D46 -0.54790 0.00000 0.00000 -0.00053 -0.00053 -0.54843 D47 1.82072 0.00000 0.00000 -0.00034 -0.00034 1.82039 D48 1.33232 0.00000 0.00000 -0.00050 -0.00050 1.33182 Item Value Threshold Converged? Maximum Force 0.000168 0.000450 YES RMS Force 0.000028 0.000300 YES Maximum Displacement 0.004515 0.001800 NO RMS Displacement 0.001031 0.001200 YES Predicted change in Energy=-2.691146D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.670868 -1.256217 -0.393937 2 6 0 1.502598 -1.585603 0.206606 3 6 0 0.568975 -0.564922 0.677151 4 6 0 0.934421 0.832022 0.465381 5 6 0 2.192542 1.118928 -0.214822 6 6 0 3.026813 0.129937 -0.614401 7 1 0 -1.248995 -0.279692 1.814735 8 1 0 3.374634 -2.018569 -0.728578 9 1 0 1.225936 -2.625240 0.377162 10 6 0 -0.663914 -0.920015 1.162776 11 6 0 0.052693 1.841436 0.751641 12 1 0 2.438491 2.168727 -0.378909 13 1 0 3.973448 0.340895 -1.106747 14 1 0 0.208669 2.857353 0.407886 15 16 0 -1.982930 -0.078190 -0.589315 16 8 0 -1.396083 1.251755 -0.615848 17 8 0 -3.272701 -0.476661 -0.124005 18 1 0 -0.775560 1.744717 1.444105 19 1 0 -0.970101 -1.955430 1.241311 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354252 0.000000 3 C 2.458266 1.461114 0.000000 4 C 2.848582 2.496938 1.459400 0.000000 5 C 2.429443 2.822784 2.503385 1.458720 0.000000 6 C 1.448008 2.437285 2.862150 2.457022 1.354169 7 H 4.604037 3.444234 2.163439 2.797135 4.233134 8 H 1.090162 2.136948 3.458451 3.937772 3.391928 9 H 2.134630 1.089255 2.183231 3.470651 3.911977 10 C 3.695559 2.459887 1.371837 2.471976 3.770200 11 C 4.214576 3.760836 2.462247 1.370513 2.456629 12 H 3.432851 3.913274 3.476088 2.182163 1.090639 13 H 2.180730 3.397262 3.948827 3.456658 2.138338 14 H 4.860741 4.631913 3.451708 2.152205 2.710284 15 S 4.804555 3.880037 2.890167 3.232925 4.359806 16 O 4.783226 4.138766 2.972140 2.603167 3.613405 17 O 6.000548 4.913506 3.925318 4.445211 5.694123 18 H 4.925634 4.220478 2.780364 2.171393 3.457352 19 H 4.052109 2.705851 2.149545 3.463980 4.644816 6 7 8 9 10 6 C 0.000000 7 H 4.934677 0.000000 8 H 2.179472 5.556085 0.000000 9 H 3.437638 3.700472 2.491508 0.000000 10 C 4.228738 1.085073 4.592811 2.663928 0.000000 11 C 3.693331 2.706242 5.303394 4.633350 2.882390 12 H 2.135004 4.940079 4.304891 5.002405 4.641340 13 H 1.087670 6.016153 2.463466 4.306828 5.314674 14 H 4.052876 3.734308 5.923639 5.576253 3.949654 15 S 5.014127 2.521650 5.699821 4.209319 2.349106 16 O 4.562947 2.876577 5.785108 4.784573 2.901062 17 O 6.347624 2.809429 6.850552 5.010519 2.942472 18 H 4.615517 2.111809 6.008909 4.923502 2.681866 19 H 4.875218 1.792957 4.770867 2.453156 1.082591 11 12 13 14 15 11 C 0.000000 12 H 2.660318 0.000000 13 H 4.591030 2.495358 0.000000 14 H 1.083781 2.462794 4.774959 0.000000 15 S 3.102722 4.964058 5.993480 3.796699 0.000000 16 O 2.077667 3.949802 5.468319 2.490222 1.453907 17 O 4.147116 6.299267 7.358047 4.849587 1.427866 18 H 1.083911 3.719313 5.570515 1.811191 2.985888 19 H 3.962585 5.590374 5.935079 5.024637 2.810880 16 17 18 19 16 O 0.000000 17 O 2.598273 0.000000 18 H 2.207140 3.691774 0.000000 19 H 3.730487 3.058237 3.710803 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 2.718809 -1.139596 -0.451096 2 6 0 1.565679 -1.555293 0.124654 3 6 0 0.584679 -0.606410 0.646297 4 6 0 0.885481 0.815491 0.513768 5 6 0 2.130518 1.197378 -0.143429 6 6 0 3.010642 0.271587 -0.592948 7 1 0 -1.247171 -0.468814 1.789042 8 1 0 3.457916 -1.848956 -0.823896 9 1 0 1.337101 -2.614438 0.236195 10 6 0 -0.631545 -1.044364 1.105573 11 6 0 -0.042734 1.765740 0.851039 12 1 0 2.327930 2.264883 -0.248098 13 1 0 3.947614 0.552946 -1.068285 14 1 0 0.066787 2.805249 0.564670 15 16 0 -1.984119 -0.168554 -0.603754 16 8 0 -1.459474 1.186479 -0.553954 17 8 0 -3.255106 -0.651273 -0.167434 18 1 0 -0.867207 1.592701 1.533070 19 1 0 -0.889600 -2.095564 1.125323 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0113776 0.6907970 0.5918939 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 337.3122850127 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational Labs\Transition States - 3rd Year\Exercise3\daexo\exo_guessts_tsberny_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000166 -0.000052 0.000091 Ang= 0.02 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) = -0.372777765523E-02 A.U. after 13 cycles NFock= 12 Conv=0.63D-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 0.000000764 0.000000402 0.000001158 2 6 -0.000000951 0.000000074 -0.000001811 3 6 0.000001101 -0.000000830 0.000000413 4 6 -0.000000817 -0.000005596 -0.000005838 5 6 0.000000259 -0.000000184 -0.000000104 6 6 -0.000000087 -0.000000436 -0.000000482 7 1 0.000000397 0.000000348 0.000000054 8 1 -0.000000189 0.000000051 -0.000000454 9 1 -0.000000578 -0.000000012 -0.000001117 10 6 0.000002380 -0.000000504 0.000006002 11 6 -0.000002325 0.000004867 0.000004686 12 1 0.000000435 0.000000008 0.000000980 13 1 0.000000128 -0.000000078 0.000000270 14 1 0.000000094 -0.000001699 0.000000319 15 16 -0.000000847 -0.000005014 -0.000004879 16 8 -0.000001214 0.000008151 -0.000007804 17 8 0.000001309 -0.000000836 0.000000427 18 1 0.000000072 0.000002733 0.000005306 19 1 0.000000069 -0.000001445 0.000002875 ------------------------------------------------------------------- Cartesian Forces: Max 0.000008151 RMS 0.000002653 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000007122 RMS 0.000001785 Search for a saddle point. Step number 6 out of a maximum of 113 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.02115 0.00246 0.00679 0.00814 0.01045 Eigenvalues --- 0.01273 0.01382 0.01630 0.01713 0.01891 Eigenvalues --- 0.02168 0.02268 0.02358 0.02676 0.02858 Eigenvalues --- 0.03049 0.03118 0.03566 0.03889 0.04705 Eigenvalues --- 0.05516 0.06136 0.06505 0.08141 0.10235 Eigenvalues --- 0.10412 0.10937 0.11092 0.11146 0.13757 Eigenvalues --- 0.14733 0.14903 0.16450 0.24133 0.25849 Eigenvalues --- 0.26100 0.26206 0.27216 0.27320 0.27713 Eigenvalues --- 0.27998 0.31806 0.37502 0.39080 0.42145 Eigenvalues --- 0.45885 0.51376 0.62911 0.64866 0.66111 Eigenvalues --- 0.71362 Eigenvectors required to have negative eigenvalues: R17 R14 D29 D32 D20 1 -0.66812 -0.41312 0.27230 0.22521 -0.21750 D17 R21 D21 D38 D15 1 -0.17188 -0.13565 -0.10404 0.10065 0.09228 RFO step: Lambda0=7.093990031D-10 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00012199 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55917 0.00000 0.00000 0.00000 0.00000 2.55917 R2 2.73634 0.00000 0.00000 -0.00001 -0.00001 2.73633 R3 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R4 2.76110 0.00000 0.00000 -0.00001 -0.00001 2.76110 R5 2.05839 0.00000 0.00000 0.00000 0.00000 2.05839 R6 2.75787 0.00000 0.00000 -0.00002 -0.00002 2.75785 R7 2.59240 0.00000 0.00000 0.00001 0.00001 2.59241 R8 2.75658 0.00000 0.00000 -0.00001 -0.00001 2.75657 R9 2.58989 0.00001 0.00000 0.00003 0.00003 2.58993 R10 2.55901 0.00000 0.00000 0.00001 0.00001 2.55901 R11 2.06101 0.00000 0.00000 0.00000 0.00000 2.06101 R12 2.05540 0.00000 0.00000 0.00000 0.00000 2.05540 R13 2.05049 0.00000 0.00000 0.00000 0.00000 2.05049 R14 4.43917 0.00000 0.00000 0.00003 0.00003 4.43920 R15 2.04580 0.00000 0.00000 0.00000 0.00000 2.04580 R16 2.04805 0.00000 0.00000 0.00000 0.00000 2.04805 R17 3.92622 0.00000 0.00000 -0.00023 -0.00023 3.92599 R18 2.04830 0.00000 0.00000 0.00001 0.00001 2.04830 R19 2.74749 0.00001 0.00000 0.00004 0.00004 2.74753 R20 2.69828 0.00000 0.00000 0.00001 0.00001 2.69828 R21 4.17089 0.00001 0.00000 0.00030 0.00030 4.17119 A1 2.10878 0.00000 0.00000 0.00000 0.00000 2.10878 A2 2.12110 0.00000 0.00000 0.00000 0.00000 2.12109 A3 2.05331 0.00000 0.00000 0.00000 0.00000 2.05331 A4 2.12249 0.00000 0.00000 -0.00001 -0.00001 2.12249 A5 2.11846 0.00000 0.00000 0.00000 0.00000 2.11846 A6 2.04207 0.00000 0.00000 0.00000 0.00000 2.04207 A7 2.05097 0.00000 0.00000 0.00001 0.00001 2.05097 A8 2.10301 0.00000 0.00000 0.00001 0.00001 2.10302 A9 2.12255 0.00000 0.00000 -0.00002 -0.00002 2.12253 A10 2.06224 0.00000 0.00000 0.00000 0.00000 2.06225 A11 2.11016 0.00000 0.00000 0.00000 0.00000 2.11016 A12 2.10298 0.00000 0.00000 0.00000 0.00000 2.10298 A13 2.12387 0.00000 0.00000 0.00000 0.00000 2.12387 A14 2.04201 0.00000 0.00000 0.00000 0.00000 2.04202 A15 2.11725 0.00000 0.00000 0.00000 0.00000 2.11725 A16 2.09759 0.00000 0.00000 0.00000 0.00000 2.09759 A17 2.05842 0.00000 0.00000 0.00000 0.00000 2.05843 A18 2.12717 0.00000 0.00000 0.00000 0.00000 2.12717 A19 2.14664 0.00000 0.00000 0.00001 0.00001 2.14665 A20 1.71918 0.00000 0.00000 -0.00015 -0.00015 1.71902 A21 2.12637 0.00000 0.00000 0.00001 0.00001 2.12638 A22 1.50465 0.00000 0.00000 0.00009 0.00009 1.50474 A23 1.94799 0.00000 0.00000 -0.00002 -0.00002 1.94797 A24 1.81115 0.00000 0.00000 0.00007 0.00007 1.81122 A25 2.13124 0.00000 0.00000 -0.00003 -0.00003 2.13121 A26 1.67308 0.00000 0.00000 -0.00007 -0.00007 1.67300 A27 2.16437 0.00000 0.00000 0.00002 0.00002 2.16439 A28 1.72910 0.00000 0.00000 -0.00006 -0.00006 1.72904 A29 1.97823 0.00000 0.00000 0.00000 0.00000 1.97822 A30 1.68583 0.00000 0.00000 0.00006 0.00006 1.68589 A31 1.73567 0.00000 0.00000 -0.00009 -0.00009 1.73558 A32 2.24698 0.00000 0.00000 -0.00003 -0.00003 2.24694 A33 2.12830 0.00000 0.00000 -0.00008 -0.00008 2.12822 A34 1.87628 0.00000 0.00000 -0.00012 -0.00012 1.87616 D1 -0.02011 0.00000 0.00000 -0.00001 -0.00001 -0.02013 D2 -3.14130 0.00000 0.00000 -0.00003 -0.00003 -3.14134 D3 3.12233 0.00000 0.00000 0.00001 0.00001 3.12234 D4 0.00114 0.00000 0.00000 -0.00001 -0.00001 0.00113 D5 0.00489 0.00000 0.00000 -0.00007 -0.00007 0.00483 D6 -3.13476 0.00000 0.00000 -0.00007 -0.00007 -3.13482 D7 -3.13752 0.00000 0.00000 -0.00009 -0.00009 -3.13761 D8 0.00602 0.00000 0.00000 -0.00009 -0.00009 0.00593 D9 0.00994 0.00000 0.00000 0.00013 0.00013 0.01008 D10 3.02977 0.00000 0.00000 0.00008 0.00008 3.02986 D11 3.13199 0.00000 0.00000 0.00015 0.00015 3.13214 D12 -0.13137 0.00000 0.00000 0.00010 0.00010 -0.13126 D13 0.01420 0.00000 0.00000 -0.00017 -0.00017 0.01402 D14 3.02258 0.00000 0.00000 -0.00015 -0.00015 3.02244 D15 -3.00419 0.00000 0.00000 -0.00012 -0.00012 -3.00431 D16 0.00420 0.00000 0.00000 -0.00010 -0.00010 0.00410 D17 2.77213 0.00000 0.00000 0.00012 0.00012 2.77224 D18 -1.92290 0.00000 0.00000 0.00013 0.00013 -1.92277 D19 0.03347 0.00000 0.00000 0.00011 0.00011 0.03358 D20 -0.49631 0.00000 0.00000 0.00007 0.00007 -0.49624 D21 1.09186 0.00000 0.00000 0.00008 0.00008 1.09194 D22 3.04823 0.00000 0.00000 0.00006 0.00006 3.04829 D23 -0.02960 0.00000 0.00000 0.00010 0.00010 -0.02950 D24 3.12313 0.00000 0.00000 0.00013 0.00013 3.12325 D25 -3.03856 0.00000 0.00000 0.00007 0.00007 -3.03848 D26 0.11417 0.00000 0.00000 0.00010 0.00010 0.11427 D27 -2.90381 0.00000 0.00000 0.00002 0.00002 -2.90379 D28 -1.07878 0.00000 0.00000 -0.00011 -0.00011 -1.07890 D29 0.39415 0.00000 0.00000 0.00015 0.00015 0.39430 D30 0.10147 0.00000 0.00000 0.00005 0.00005 0.10152 D31 1.92650 0.00000 0.00000 -0.00009 -0.00009 1.92641 D32 -2.88375 0.00000 0.00000 0.00018 0.00018 -2.88357 D33 0.02041 0.00000 0.00000 0.00002 0.00002 0.02043 D34 -3.12321 0.00000 0.00000 0.00002 0.00002 -3.12319 D35 -3.13280 0.00000 0.00000 -0.00001 -0.00001 -3.13280 D36 0.00677 0.00000 0.00000 -0.00001 -0.00001 0.00677 D37 -0.88400 0.00000 0.00000 0.00001 0.00001 -0.88399 D38 3.11041 0.00000 0.00000 0.00005 0.00005 3.11047 D39 1.25949 0.00000 0.00000 0.00003 0.00003 1.25952 D40 -1.02928 0.00000 0.00000 0.00008 0.00008 -1.02921 D41 -3.08054 0.00000 0.00000 0.00003 0.00003 -3.08051 D42 0.91387 0.00000 0.00000 0.00008 0.00008 0.91395 D43 0.98847 0.00000 0.00000 0.00018 0.00018 0.98865 D44 -3.13254 0.00000 0.00000 0.00011 0.00011 -3.13243 D45 -0.05986 0.00000 0.00000 -0.00012 -0.00012 -0.05998 D46 -0.54843 0.00000 0.00000 -0.00005 -0.00005 -0.54848 D47 1.82039 0.00000 0.00000 -0.00020 -0.00020 1.82018 D48 1.33182 0.00000 0.00000 -0.00013 -0.00013 1.33168 Item Value Threshold Converged? Maximum Force 0.000007 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000436 0.001800 YES RMS Displacement 0.000122 0.001200 YES Predicted change in Energy=-3.583197D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3543 -DE/DX = 0.0 ! ! R2 R(1,6) 1.448 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0902 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4611 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0893 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4594 -DE/DX = 0.0 ! ! R7 R(3,10) 1.3718 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4587 -DE/DX = 0.0 ! ! R9 R(4,11) 1.3705 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3542 -DE/DX = 0.0 ! ! R11 R(5,12) 1.0906 -DE/DX = 0.0 ! ! R12 R(6,13) 1.0877 -DE/DX = 0.0 ! ! R13 R(7,10) 1.0851 -DE/DX = 0.0 ! ! R14 R(10,15) 2.3491 -DE/DX = 0.0 ! ! R15 R(10,19) 1.0826 -DE/DX = 0.0 ! ! R16 R(11,14) 1.0838 -DE/DX = 0.0 ! ! R17 R(11,16) 2.0777 -DE/DX = 0.0 ! ! R18 R(11,18) 1.0839 -DE/DX = 0.0 ! ! R19 R(15,16) 1.4539 -DE/DX = 0.0 ! ! R20 R(15,17) 1.4279 -DE/DX = 0.0 ! ! R21 R(16,18) 2.2071 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.8244 -DE/DX = 0.0 ! ! A2 A(2,1,8) 121.5298 -DE/DX = 0.0 ! ! A3 A(6,1,8) 117.6458 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.6098 -DE/DX = 0.0 ! ! A5 A(1,2,9) 121.3785 -DE/DX = 0.0 ! ! A6 A(3,2,9) 117.0019 -DE/DX = 0.0 ! ! A7 A(2,3,4) 117.5118 -DE/DX = 0.0 ! ! A8 A(2,3,10) 120.4937 -DE/DX = 0.0 ! ! A9 A(4,3,10) 121.613 -DE/DX = 0.0 ! ! A10 A(3,4,5) 118.1579 -DE/DX = 0.0 ! ! A11 A(3,4,11) 120.9035 -DE/DX = 0.0 ! ! A12 A(5,4,11) 120.492 -DE/DX = 0.0 ! ! A13 A(4,5,6) 121.6888 -DE/DX = 0.0 ! ! A14 A(4,5,12) 116.9987 -DE/DX = 0.0 ! ! A15 A(6,5,12) 121.3093 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.1831 -DE/DX = 0.0 ! ! A17 A(1,6,13) 117.939 -DE/DX = 0.0 ! ! A18 A(5,6,13) 121.8778 -DE/DX = 0.0 ! ! A19 A(3,10,7) 122.9934 -DE/DX = 0.0 ! ! A20 A(3,10,15) 98.5015 -DE/DX = 0.0 ! ! A21 A(3,10,19) 121.8318 -DE/DX = 0.0 ! ! A22 A(7,10,15) 86.2101 -DE/DX = 0.0 ! ! A23 A(7,10,19) 111.6116 -DE/DX = 0.0 ! ! A24 A(15,10,19) 103.7711 -DE/DX = 0.0 ! ! A25 A(4,11,14) 122.1111 -DE/DX = 0.0 ! ! A26 A(4,11,16) 95.8603 -DE/DX = 0.0 ! ! A27 A(4,11,18) 124.0092 -DE/DX = 0.0 ! ! A28 A(14,11,16) 99.0699 -DE/DX = 0.0 ! ! A29 A(14,11,18) 113.344 -DE/DX = 0.0 ! ! A30 A(10,15,16) 96.5908 -DE/DX = 0.0 ! ! A31 A(10,15,17) 99.4466 -DE/DX = 0.0 ! ! A32 A(16,15,17) 128.7422 -DE/DX = 0.0 ! ! A33 A(11,16,15) 121.9424 -DE/DX = 0.0 ! ! A34 A(15,16,18) 107.5028 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -1.1525 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) -179.9835 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) 178.8963 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) 0.0653 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.2804 -DE/DX = 0.0 ! ! D6 D(2,1,6,13) -179.6083 -DE/DX = 0.0 ! ! D7 D(8,1,6,5) -179.7666 -DE/DX = 0.0 ! ! D8 D(8,1,6,13) 0.3448 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.5698 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) 173.5933 -DE/DX = 0.0 ! ! D11 D(9,2,3,4) 179.4497 -DE/DX = 0.0 ! ! D12 D(9,2,3,10) -7.5268 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 0.8134 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) 173.1812 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) -172.1272 -DE/DX = 0.0 ! ! D16 D(10,3,4,11) 0.2407 -DE/DX = 0.0 ! ! D17 D(2,3,10,7) 158.8311 -DE/DX = 0.0 ! ! D18 D(2,3,10,15) -110.174 -DE/DX = 0.0 ! ! D19 D(2,3,10,19) 1.9178 -DE/DX = 0.0 ! ! D20 D(4,3,10,7) -28.4362 -DE/DX = 0.0 ! ! D21 D(4,3,10,15) 62.5588 -DE/DX = 0.0 ! ! D22 D(4,3,10,19) 174.6505 -DE/DX = 0.0 ! ! D23 D(3,4,5,6) -1.696 -DE/DX = 0.0 ! ! D24 D(3,4,5,12) 178.9419 -DE/DX = 0.0 ! ! D25 D(11,4,5,6) -174.0965 -DE/DX = 0.0 ! ! D26 D(11,4,5,12) 6.5414 -DE/DX = 0.0 ! ! D27 D(3,4,11,14) -166.3762 -DE/DX = 0.0 ! ! D28 D(3,4,11,16) -61.8098 -DE/DX = 0.0 ! ! D29 D(3,4,11,18) 22.5833 -DE/DX = 0.0 ! ! D30 D(5,4,11,14) 5.8139 -DE/DX = 0.0 ! ! D31 D(5,4,11,16) 110.3803 -DE/DX = 0.0 ! ! D32 D(5,4,11,18) -165.2267 -DE/DX = 0.0 ! ! D33 D(4,5,6,1) 1.1692 -DE/DX = 0.0 ! ! D34 D(4,5,6,13) -178.9466 -DE/DX = 0.0 ! ! D35 D(12,5,6,1) -179.4961 -DE/DX = 0.0 ! ! D36 D(12,5,6,13) 0.3881 -DE/DX = 0.0 ! ! D37 D(3,10,15,16) -50.6492 -DE/DX = 0.0 ! ! D38 D(3,10,15,17) 178.2135 -DE/DX = 0.0 ! ! D39 D(7,10,15,16) 72.1636 -DE/DX = 0.0 ! ! D40 D(7,10,15,17) -58.9737 -DE/DX = 0.0 ! ! D41 D(19,10,15,16) -176.502 -DE/DX = 0.0 ! ! D42 D(19,10,15,17) 52.3607 -DE/DX = 0.0 ! ! D43 D(4,11,16,15) 56.6352 -DE/DX = 0.0 ! ! D44 D(14,11,16,15) -179.4813 -DE/DX = 0.0 ! ! D45 D(10,15,16,11) -3.4296 -DE/DX = 0.0 ! ! D46 D(10,15,16,18) -31.4227 -DE/DX = 0.0 ! ! D47 D(17,15,16,11) 104.3006 -DE/DX = 0.0 ! ! D48 D(17,15,16,18) 76.3074 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.670868 -1.256217 -0.393937 2 6 0 1.502598 -1.585603 0.206606 3 6 0 0.568975 -0.564922 0.677151 4 6 0 0.934421 0.832022 0.465381 5 6 0 2.192542 1.118928 -0.214822 6 6 0 3.026813 0.129937 -0.614401 7 1 0 -1.248995 -0.279692 1.814735 8 1 0 3.374634 -2.018569 -0.728578 9 1 0 1.225936 -2.625240 0.377162 10 6 0 -0.663914 -0.920015 1.162776 11 6 0 0.052693 1.841436 0.751641 12 1 0 2.438491 2.168727 -0.378909 13 1 0 3.973448 0.340895 -1.106747 14 1 0 0.208669 2.857353 0.407886 15 16 0 -1.982930 -0.078190 -0.589315 16 8 0 -1.396083 1.251755 -0.615848 17 8 0 -3.272701 -0.476661 -0.124005 18 1 0 -0.775560 1.744717 1.444105 19 1 0 -0.970101 -1.955430 1.241311 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354252 0.000000 3 C 2.458266 1.461114 0.000000 4 C 2.848582 2.496938 1.459400 0.000000 5 C 2.429443 2.822784 2.503385 1.458720 0.000000 6 C 1.448008 2.437285 2.862150 2.457022 1.354169 7 H 4.604037 3.444234 2.163439 2.797135 4.233134 8 H 1.090162 2.136948 3.458451 3.937772 3.391928 9 H 2.134630 1.089255 2.183231 3.470651 3.911977 10 C 3.695559 2.459887 1.371837 2.471976 3.770200 11 C 4.214576 3.760836 2.462247 1.370513 2.456629 12 H 3.432851 3.913274 3.476088 2.182163 1.090639 13 H 2.180730 3.397262 3.948827 3.456658 2.138338 14 H 4.860741 4.631913 3.451708 2.152205 2.710284 15 S 4.804555 3.880037 2.890167 3.232925 4.359806 16 O 4.783226 4.138766 2.972140 2.603167 3.613405 17 O 6.000548 4.913506 3.925318 4.445211 5.694123 18 H 4.925634 4.220478 2.780364 2.171393 3.457352 19 H 4.052109 2.705851 2.149545 3.463980 4.644816 6 7 8 9 10 6 C 0.000000 7 H 4.934677 0.000000 8 H 2.179472 5.556085 0.000000 9 H 3.437638 3.700472 2.491508 0.000000 10 C 4.228738 1.085073 4.592811 2.663928 0.000000 11 C 3.693331 2.706242 5.303394 4.633350 2.882390 12 H 2.135004 4.940079 4.304891 5.002405 4.641340 13 H 1.087670 6.016153 2.463466 4.306828 5.314674 14 H 4.052876 3.734308 5.923639 5.576253 3.949654 15 S 5.014127 2.521650 5.699821 4.209319 2.349106 16 O 4.562947 2.876577 5.785108 4.784573 2.901062 17 O 6.347624 2.809429 6.850552 5.010519 2.942472 18 H 4.615517 2.111809 6.008909 4.923502 2.681866 19 H 4.875218 1.792957 4.770867 2.453156 1.082591 11 12 13 14 15 11 C 0.000000 12 H 2.660318 0.000000 13 H 4.591030 2.495358 0.000000 14 H 1.083781 2.462794 4.774959 0.000000 15 S 3.102722 4.964058 5.993480 3.796699 0.000000 16 O 2.077667 3.949802 5.468319 2.490222 1.453907 17 O 4.147116 6.299267 7.358047 4.849587 1.427866 18 H 1.083911 3.719313 5.570515 1.811191 2.985888 19 H 3.962585 5.590374 5.935079 5.024637 2.810880 16 17 18 19 16 O 0.000000 17 O 2.598273 0.000000 18 H 2.207140 3.691774 0.000000 19 H 3.730487 3.058237 3.710803 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 2.718809 -1.139596 -0.451096 2 6 0 1.565679 -1.555293 0.124654 3 6 0 0.584679 -0.606410 0.646297 4 6 0 0.885481 0.815491 0.513768 5 6 0 2.130518 1.197378 -0.143429 6 6 0 3.010642 0.271587 -0.592948 7 1 0 -1.247171 -0.468814 1.789042 8 1 0 3.457916 -1.848956 -0.823896 9 1 0 1.337101 -2.614438 0.236195 10 6 0 -0.631545 -1.044364 1.105573 11 6 0 -0.042734 1.765740 0.851039 12 1 0 2.327930 2.264883 -0.248098 13 1 0 3.947614 0.552946 -1.068285 14 1 0 0.066787 2.805249 0.564670 15 16 0 -1.984119 -0.168554 -0.603754 16 8 0 -1.459474 1.186479 -0.553954 17 8 0 -3.255106 -0.651273 -0.167434 18 1 0 -0.867207 1.592701 1.533070 19 1 0 -0.889600 -2.095564 1.125323 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0113776 0.6907970 0.5918939 ********************************************************************** 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 -1.10167 -1.08057 -1.01845 -0.99244 Alpha occ. eigenvalues -- -0.90568 -0.84890 -0.77589 -0.74767 -0.71677 Alpha occ. eigenvalues -- -0.63686 -0.61353 -0.59376 -0.56139 -0.54489 Alpha occ. eigenvalues -- -0.54017 -0.53152 -0.51863 -0.51312 -0.49682 Alpha occ. eigenvalues -- -0.48166 -0.45780 -0.44366 -0.43621 -0.42762 Alpha occ. eigenvalues -- -0.40141 -0.38040 -0.34388 -0.31284 Alpha virt. eigenvalues -- -0.03883 -0.01311 0.02282 0.03064 0.04073 Alpha virt. eigenvalues -- 0.08866 0.10092 0.13864 0.14011 0.15606 Alpha virt. eigenvalues -- 0.16549 0.17959 0.18551 0.18986 0.20315 Alpha virt. eigenvalues -- 0.20570 0.20984 0.21088 0.21236 0.21970 Alpha virt. eigenvalues -- 0.22123 0.22268 0.23445 0.27923 0.28863 Alpha virt. eigenvalues -- 0.29453 0.29987 0.33108 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16875 -1.10167 -1.08057 -1.01845 -0.99244 1 1 C 1S 0.00815 0.29040 -0.16789 0.37552 -0.14890 2 1PX -0.00531 -0.08267 0.03733 -0.01595 0.09562 3 1PY 0.00230 0.06404 -0.03371 0.06206 0.10133 4 1PZ 0.00229 0.04143 -0.01940 0.00851 -0.04710 5 2 C 1S 0.02043 0.31353 -0.15231 0.15302 -0.36895 6 1PX -0.01010 0.00935 -0.02579 0.16207 0.04617 7 1PY 0.00877 0.11233 -0.04611 0.01500 -0.01341 8 1PZ 0.00328 -0.00477 0.01081 -0.07969 -0.02224 9 3 C 1S 0.06747 0.38692 -0.10605 -0.27092 -0.31982 10 1PX -0.02935 0.04239 -0.05034 0.15111 0.04396 11 1PY 0.00787 0.04434 0.00587 -0.07190 0.19086 12 1PZ -0.00164 -0.03435 0.01765 -0.06425 -0.00617 13 4 C 1S 0.04701 0.38663 -0.09385 -0.29622 0.27744 14 1PX -0.02074 0.01402 -0.05368 0.17129 0.05059 15 1PY -0.01160 -0.05882 0.02784 -0.02852 0.20612 16 1PZ 0.00198 -0.02346 0.01597 -0.07351 -0.03552 17 5 C 1S 0.01234 0.31333 -0.14637 0.12575 0.39193 18 1PX -0.00714 -0.03504 -0.00817 0.14048 -0.02507 19 1PY -0.00487 -0.10196 0.05335 -0.09072 0.00508 20 1PZ 0.00258 0.01688 0.00182 -0.06991 0.01299 21 6 C 1S 0.00692 0.28449 -0.16338 0.35599 0.19453 22 1PX -0.00475 -0.10053 0.04688 -0.03778 -0.05233 23 1PY -0.00079 -0.01982 0.01452 -0.06050 0.13276 24 1PZ 0.00206 0.05062 -0.02434 0.01931 0.02718 25 7 H 1S 0.05520 0.06382 -0.00562 -0.13606 -0.09489 26 8 H 1S 0.00148 0.08376 -0.05253 0.14490 -0.06085 27 9 H 1S 0.00777 0.09560 -0.04690 0.04019 -0.16973 28 10 C 1S 0.09246 0.17710 -0.02939 -0.29952 -0.30796 29 1PX -0.01509 0.09345 -0.01915 -0.07319 -0.10422 30 1PY 0.02790 0.04498 0.00928 -0.06395 0.01430 31 1PZ -0.02720 -0.03524 0.00459 0.01835 0.03988 32 11 C 1S 0.03902 0.20250 0.00416 -0.35197 0.29781 33 1PX -0.00704 0.05692 -0.03669 -0.04905 0.08986 34 1PY -0.02375 -0.08028 0.00044 0.08844 -0.01652 35 1PZ -0.00396 -0.02787 -0.00589 0.00474 -0.03659 36 12 H 1S 0.00348 0.09744 -0.04402 0.02714 0.18068 37 13 H 1S 0.00115 0.08087 -0.05036 0.13529 0.07827 38 14 H 1S 0.00919 0.06775 0.00089 -0.12345 0.14048 39 15 S 1S 0.62414 -0.03482 0.04117 0.03668 -0.00783 40 1PX -0.15319 0.15559 0.28715 -0.00748 -0.03909 41 1PY 0.12471 0.09541 0.32012 0.08971 0.01915 42 1PZ 0.11731 -0.01005 -0.05772 -0.04702 -0.01498 43 1D 0 -0.05505 0.00333 -0.01128 -0.01131 -0.00327 44 1D+1 -0.02966 0.01633 0.02717 -0.00320 -0.00484 45 1D-1 -0.01114 0.00665 0.01362 0.00006 0.00207 46 1D+2 0.00544 -0.02479 -0.07262 -0.01773 0.00298 47 1D-2 0.07480 -0.00616 0.00817 0.01074 0.00621 48 16 O 1S 0.40305 0.17232 0.59203 0.15127 0.03338 49 1PX -0.10523 0.01915 -0.04835 -0.06493 0.01664 50 1PY -0.21448 -0.04578 -0.17577 -0.05214 0.01445 51 1PZ 0.01634 0.01602 -0.00724 -0.04664 0.01549 52 17 O 1S 0.47649 -0.24407 -0.49702 -0.03436 0.04952 53 1PX 0.23620 -0.07413 -0.13658 -0.01028 0.00386 54 1PY 0.11709 -0.02569 -0.02516 0.01212 0.00986 55 1PZ -0.06832 0.03244 0.05105 -0.00947 -0.00913 56 18 H 1S 0.03050 0.07831 0.01716 -0.15476 0.09021 57 19 H 1S 0.03372 0.05443 -0.01883 -0.10068 -0.13834 6 7 8 9 10 O O O O O Eigenvalues -- -0.90568 -0.84890 -0.77589 -0.74767 -0.71677 1 1 C 1S 0.30816 0.26576 0.10558 0.14542 -0.19175 2 1PX -0.08558 0.18384 0.14761 0.00137 -0.05210 3 1PY -0.16065 0.08741 0.17030 -0.11659 0.12763 4 1PZ 0.04255 -0.09418 -0.07207 -0.00368 0.02522 5 2 C 1S 0.26834 -0.20910 -0.29714 -0.04870 0.12729 6 1PX 0.17806 0.11898 0.02560 0.16423 -0.19338 7 1PY -0.03351 -0.05228 0.20080 -0.04614 0.03842 8 1PZ -0.08745 -0.06514 -0.00813 -0.09060 0.09388 9 3 C 1S -0.15306 -0.16657 0.20031 -0.16258 0.13015 10 1PX 0.14891 -0.23833 0.02316 -0.05169 0.10686 11 1PY 0.04241 -0.03091 0.31804 0.09741 -0.10792 12 1PZ -0.06094 0.10570 0.00151 0.00068 -0.07644 13 4 C 1S 0.10521 -0.20153 0.22710 0.13991 -0.15581 14 1PX -0.14442 -0.18322 -0.10339 0.08942 -0.12489 15 1PY 0.13546 0.11252 -0.28262 0.08290 -0.06002 16 1PZ 0.06294 0.08343 0.06118 -0.03756 0.06835 17 5 C 1S -0.29640 -0.17200 -0.28256 0.08108 -0.10916 18 1PX -0.14323 0.15734 -0.06827 -0.15537 0.19427 19 1PY 0.05004 -0.02312 -0.18797 0.05885 -0.06537 20 1PZ 0.07049 -0.08485 0.03766 0.08281 -0.10093 21 6 C 1S -0.25340 0.30966 0.09794 -0.16778 0.18872 22 1PX 0.03508 0.12680 0.06212 -0.05787 0.07495 23 1PY -0.20857 -0.13699 -0.22854 -0.06907 0.10494 24 1PZ -0.01926 -0.06664 -0.03096 0.02954 -0.03904 25 7 H 1S -0.12882 0.21034 -0.07593 0.10792 -0.17716 26 8 H 1S 0.15552 0.17756 0.05643 0.11268 -0.16630 27 9 H 1S 0.11189 -0.08052 -0.25494 -0.02149 0.06552 28 10 C 1S -0.32730 0.32716 -0.16772 0.10095 -0.24093 29 1PX -0.03948 -0.09166 0.07836 -0.16433 0.11443 30 1PY 0.00042 0.01058 0.15468 0.00907 0.03072 31 1PZ 0.01143 0.05288 -0.03179 0.01547 -0.11698 32 11 C 1S 0.37821 0.26302 -0.15398 -0.11646 0.20960 33 1PX 0.01656 -0.09877 0.03091 0.14314 -0.11431 34 1PY 0.00055 0.04045 -0.18317 -0.06418 0.09305 35 1PZ -0.00078 0.05376 0.00329 -0.01973 0.09784 36 12 H 1S -0.12272 -0.06709 -0.24895 0.04953 -0.06185 37 13 H 1S -0.12190 0.19838 0.04969 -0.12428 0.15277 38 14 H 1S 0.17365 0.12868 -0.17567 -0.08344 0.13065 39 15 S 1S -0.03710 0.01419 0.00788 0.41390 0.31700 40 1PX -0.04397 0.04526 -0.00500 0.07478 0.00700 41 1PY 0.01866 -0.04692 0.01637 -0.03755 -0.00532 42 1PZ -0.01789 0.06677 -0.02189 0.00016 -0.04349 43 1D 0 -0.00343 0.01118 -0.00360 0.00861 -0.00013 44 1D+1 -0.00511 0.00717 -0.00103 0.00661 0.00163 45 1D-1 0.00400 0.00232 0.00041 -0.00336 0.00608 46 1D+2 0.00529 0.00477 0.00184 -0.00833 0.00242 47 1D-2 0.00601 -0.00887 0.00420 -0.00765 -0.00220 48 16 O 1S 0.05049 -0.04618 -0.03662 -0.41144 -0.30348 49 1PX 0.03122 0.04679 -0.00921 -0.08624 -0.05600 50 1PY 0.03598 0.02005 -0.03585 -0.24657 -0.16211 51 1PZ 0.03221 0.06665 -0.02039 -0.03960 0.01662 52 17 O 1S 0.06760 -0.04544 0.00987 -0.41211 -0.29645 53 1PX -0.00663 0.01564 -0.00523 0.19167 0.15648 54 1PY 0.00847 -0.01254 0.00731 0.05160 0.06853 55 1PZ -0.00957 0.02528 -0.01153 -0.04637 -0.07752 56 18 H 1S 0.16102 0.18875 -0.07483 -0.11668 0.17105 57 19 H 1S -0.14470 0.15786 -0.17707 0.06745 -0.15041 11 12 13 14 15 O O O O O Eigenvalues -- -0.63686 -0.61353 -0.59376 -0.56139 -0.54489 1 1 C 1S 0.03270 -0.03113 0.18268 0.00426 -0.02843 2 1PX 0.27515 -0.12694 0.10995 0.00966 0.16914 3 1PY -0.18980 -0.27661 -0.12773 0.00343 -0.10028 4 1PZ 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1S 0.85667 37 13 H 1S 0.00000 0.84551 38 14 H 1S 0.00000 0.00000 0.85223 39 15 S 1S 0.00000 0.00000 0.00000 1.88047 40 1PX 0.00000 0.00000 0.00000 0.00000 0.80203 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 44 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 46 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 48 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 1PY 0.82766 42 1PZ 0.00000 0.81830 43 1D 0 0.00000 0.00000 0.07276 44 1D+1 0.00000 0.00000 0.00000 0.05374 45 1D-1 0.00000 0.00000 0.00000 0.00000 0.04772 46 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 48 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 1D+2 0.09634 47 1D-2 0.00000 0.20283 48 16 O 1S 0.00000 0.00000 1.88481 49 1PX 0.00000 0.00000 0.00000 1.62244 50 1PY 0.00000 0.00000 0.00000 0.00000 1.50555 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 1PZ 1.62600 52 17 O 1S 0.00000 1.87490 53 1PX 0.00000 0.00000 1.49499 54 1PY 0.00000 0.00000 0.00000 1.62548 55 1PZ 0.00000 0.00000 0.00000 0.00000 1.63780 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 56 18 H 1S 0.85240 57 19 H 1S 0.00000 0.82331 Gross orbital populations: 1 1 1 C 1S 1.10838 2 1PX 0.99900 3 1PY 1.00228 4 1PZ 0.94545 5 2 C 1S 1.11340 6 1PX 1.01335 7 1PY 1.07768 8 1PZ 1.05535 9 3 C 1S 1.08877 10 1PX 0.90551 11 1PY 0.92934 12 1PZ 0.87187 13 4 C 1S 1.08698 14 1PX 0.99503 15 1PY 0.97831 16 1PZ 1.08216 17 5 C 1S 1.10996 18 1PX 0.96136 19 1PY 1.05514 20 1PZ 0.94334 21 6 C 1S 1.10554 22 1PX 1.06684 23 1PY 0.98727 24 1PZ 1.06147 25 7 H 1S 0.82142 26 8 H 1S 0.85873 27 9 H 1S 0.83941 28 10 C 1S 1.12853 29 1PX 1.08292 30 1PY 1.17445 31 1PZ 1.15754 32 11 C 1S 1.13749 33 1PX 0.96655 34 1PY 1.06762 35 1PZ 0.91758 36 12 H 1S 0.85667 37 13 H 1S 0.84551 38 14 H 1S 0.85223 39 15 S 1S 1.88047 40 1PX 0.80203 41 1PY 0.82766 42 1PZ 0.81830 43 1D 0 0.07276 44 1D+1 0.05374 45 1D-1 0.04772 46 1D+2 0.09634 47 1D-2 0.20283 48 16 O 1S 1.88481 49 1PX 1.62244 50 1PY 1.50555 51 1PZ 1.62600 52 17 O 1S 1.87490 53 1PX 1.49499 54 1PY 1.62548 55 1PZ 1.63780 56 18 H 1S 0.85240 57 19 H 1S 0.82331 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.055116 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.259781 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.795501 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.142484 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.069804 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.221120 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.821416 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.858725 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.839414 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.543439 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.089246 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.856674 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.845515 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.852234 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.801847 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.638805 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.633174 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.852395 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.823310 Mulliken charges: 1 1 C -0.055116 2 C -0.259781 3 C 0.204499 4 C -0.142484 5 C -0.069804 6 C -0.221120 7 H 0.178584 8 H 0.141275 9 H 0.160586 10 C -0.543439 11 C -0.089246 12 H 0.143326 13 H 0.154485 14 H 0.147766 15 S 1.198153 16 O -0.638805 17 O -0.633174 18 H 0.147605 19 H 0.176690 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.086158 2 C -0.099195 3 C 0.204499 4 C -0.142484 5 C 0.073522 6 C -0.066635 10 C -0.188165 11 C 0.206125 15 S 1.198153 16 O -0.638805 17 O -0.633174 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.8204 Y= 0.5580 Z= -0.3807 Tot= 2.9002 N-N= 3.373122850127D+02 E-N=-6.031413990341D+02 KE=-3.430466633259D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.168745 -0.903632 2 O -1.101673 -1.079829 3 O -1.080574 -0.893078 4 O -1.018450 -1.014059 5 O -0.992435 -1.003335 6 O -0.905684 -0.908853 7 O -0.848903 -0.859789 8 O -0.775893 -0.777237 9 O -0.747671 -0.660454 10 O -0.716773 -0.679361 11 O -0.636858 -0.621370 12 O -0.613534 -0.578999 13 O -0.593759 -0.609629 14 O -0.561395 -0.453657 15 O -0.544894 -0.420821 16 O -0.540174 -0.425676 17 O -0.531519 -0.525531 18 O -0.518628 -0.427122 19 O -0.513116 -0.530809 20 O -0.496816 -0.469515 21 O -0.481658 -0.445778 22 O -0.457804 -0.442641 23 O -0.443661 -0.332489 24 O -0.436214 -0.436611 25 O -0.427617 -0.277560 26 O -0.401412 -0.384041 27 O -0.380400 -0.366203 28 O -0.343878 -0.288701 29 O -0.312841 -0.335554 30 V -0.038825 -0.289053 31 V -0.013115 -0.177990 32 V 0.022822 -0.163569 33 V 0.030638 -0.238949 34 V 0.040732 -0.195686 35 V 0.088665 -0.205905 36 V 0.100921 -0.068838 37 V 0.138641 -0.214492 38 V 0.140112 -0.210254 39 V 0.156060 -0.225798 40 V 0.165488 -0.197081 41 V 0.179589 -0.216188 42 V 0.185509 -0.207831 43 V 0.189864 -0.214370 44 V 0.203149 -0.217395 45 V 0.205697 -0.238996 46 V 0.209845 -0.244540 47 V 0.210882 -0.255930 48 V 0.212362 -0.238415 49 V 0.219696 -0.221985 50 V 0.221227 -0.212578 51 V 0.222685 -0.224488 52 V 0.234454 -0.256051 53 V 0.279231 -0.063807 54 V 0.288632 -0.119636 55 V 0.294527 -0.095708 56 V 0.299870 -0.102747 57 V 0.331078 -0.035809 Total kinetic energy from orbitals=-3.430466633259D+01 1|1| IMPERIAL COLLEGE-CHWS-272|FTS|RPM6|ZDO|C8H8O2S1|ALS15|08-Feb-2018 |0||# opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=grid =ultrafine pop=full gfprint||Title Card Required||0,1|C,2.6708676281,- 1.2562172807,-0.3939374033|C,1.5025984427,-1.5856025458,0.206605818|C, 0.5689752345,-0.5649223164,0.6771509359|C,0.9344205454,0.8320216035,0. 4653814512|C,2.1925424784,1.1189277168,-0.2148221273|C,3.0268130999,0. 1299373621,-0.6144010013|H,-1.2489953286,-0.2796922673,1.8147346267|H, 3.3746342444,-2.0185692633,-0.7285778486|H,1.2259361723,-2.6252398653, 0.3771623082|C,-0.6639135146,-0.9200150334,1.1627762221|C,0.0526925264 ,1.8414363527,0.7516405471|H,2.4384908753,2.1687271596,-0.3789085972|H ,3.9734482425,0.3408952168,-1.106747286|H,0.2086691639,2.8573525317,0. 4078864847|S,-1.9829298454,-0.0781898937,-0.5893152741|O,-1.3960829309 ,1.2517546922,-0.6158480726|O,-3.2727010402,-0.4766605625,-0.124005369 2|H,-0.7755601631,1.7447167596,1.4441046943|H,-0.970100831,-1.95543036 67,1.2413108914||Version=EM64W-G09RevD.01|State=1-A|HF=-0.0037278|RMSD =6.282e-009|RMSF=2.653e-006|Dipole=1.1178533,0.1592691,-0.1642645|PG=C 01 [X(C8H8O2S1)]||@ I WISH TO HAVE NO CONNECTION WITH ANY SHIP THAT DOES NOT SAIL FAST, FOR I INTEND TO GO IN HARM'S WAY. -- JOHN PAUL JONES, USN 1747-1792 Job cpu time: 0 days 0 hours 0 minutes 14.0 seconds. File lengths (MBytes): RWF= 29 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 08 16:18:51 2018. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,24=100,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "H:\Computational Labs\Transition States - 3rd Year\Exercise3\daexo\exo_guessts_tsberny_pm6.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,2.6708676281,-1.2562172807,-0.3939374033 C,0,1.5025984427,-1.5856025458,0.206605818 C,0,0.5689752345,-0.5649223164,0.6771509359 C,0,0.9344205454,0.8320216035,0.4653814512 C,0,2.1925424784,1.1189277168,-0.2148221273 C,0,3.0268130999,0.1299373621,-0.6144010013 H,0,-1.2489953286,-0.2796922673,1.8147346267 H,0,3.3746342444,-2.0185692633,-0.7285778486 H,0,1.2259361723,-2.6252398653,0.3771623082 C,0,-0.6639135146,-0.9200150334,1.1627762221 C,0,0.0526925264,1.8414363527,0.7516405471 H,0,2.4384908753,2.1687271596,-0.3789085972 H,0,3.9734482425,0.3408952168,-1.106747286 H,0,0.2086691639,2.8573525317,0.4078864847 S,0,-1.9829298454,-0.0781898937,-0.5893152741 O,0,-1.3960829309,1.2517546922,-0.6158480726 O,0,-3.2727010402,-0.4766605625,-0.1240053692 H,0,-0.7755601631,1.7447167596,1.4441046943 H,0,-0.970100831,-1.9554303667,1.2413108914 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3543 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.448 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.0902 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4611 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.0893 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4594 calculate D2E/DX2 analytically ! ! R7 R(3,10) 1.3718 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4587 calculate D2E/DX2 analytically ! ! R9 R(4,11) 1.3705 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3542 calculate D2E/DX2 analytically ! ! R11 R(5,12) 1.0906 calculate D2E/DX2 analytically ! ! R12 R(6,13) 1.0877 calculate D2E/DX2 analytically ! ! R13 R(7,10) 1.0851 calculate D2E/DX2 analytically ! ! R14 R(10,15) 2.3491 calculate D2E/DX2 analytically ! ! R15 R(10,19) 1.0826 calculate D2E/DX2 analytically ! ! R16 R(11,14) 1.0838 calculate D2E/DX2 analytically ! ! R17 R(11,16) 2.0777 calculate D2E/DX2 analytically ! ! R18 R(11,18) 1.0839 calculate D2E/DX2 analytically ! ! R19 R(15,16) 1.4539 calculate D2E/DX2 analytically ! ! R20 R(15,17) 1.4279 calculate D2E/DX2 analytically ! ! R21 R(16,18) 2.2071 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.8244 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 121.5298 calculate D2E/DX2 analytically ! ! A3 A(6,1,8) 117.6458 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 121.6098 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 121.3785 calculate D2E/DX2 analytically ! ! A6 A(3,2,9) 117.0019 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 117.5118 calculate D2E/DX2 analytically ! ! A8 A(2,3,10) 120.4937 calculate D2E/DX2 analytically ! ! A9 A(4,3,10) 121.613 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 118.1579 calculate D2E/DX2 analytically ! ! A11 A(3,4,11) 120.9035 calculate D2E/DX2 analytically ! ! A12 A(5,4,11) 120.492 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 121.6888 calculate D2E/DX2 analytically ! ! A14 A(4,5,12) 116.9987 calculate D2E/DX2 analytically ! ! A15 A(6,5,12) 121.3093 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 120.1831 calculate D2E/DX2 analytically ! ! A17 A(1,6,13) 117.939 calculate D2E/DX2 analytically ! ! A18 A(5,6,13) 121.8778 calculate D2E/DX2 analytically ! ! A19 A(3,10,7) 122.9934 calculate D2E/DX2 analytically ! ! A20 A(3,10,15) 98.5015 calculate D2E/DX2 analytically ! ! A21 A(3,10,19) 121.8318 calculate D2E/DX2 analytically ! ! A22 A(7,10,15) 86.2101 calculate D2E/DX2 analytically ! ! A23 A(7,10,19) 111.6116 calculate D2E/DX2 analytically ! ! A24 A(15,10,19) 103.7711 calculate D2E/DX2 analytically ! ! A25 A(4,11,14) 122.1111 calculate D2E/DX2 analytically ! ! A26 A(4,11,16) 95.8603 calculate D2E/DX2 analytically ! ! A27 A(4,11,18) 124.0092 calculate D2E/DX2 analytically ! ! A28 A(14,11,16) 99.0699 calculate D2E/DX2 analytically ! ! A29 A(14,11,18) 113.344 calculate D2E/DX2 analytically ! ! A30 A(10,15,16) 96.5908 calculate D2E/DX2 analytically ! ! A31 A(10,15,17) 99.4466 calculate D2E/DX2 analytically ! ! A32 A(16,15,17) 128.7422 calculate D2E/DX2 analytically ! ! A33 A(11,16,15) 121.9424 calculate D2E/DX2 analytically ! ! A34 A(15,16,18) 107.5028 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -1.1525 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,9) -179.9835 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,3) 178.8963 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,9) 0.0653 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 0.2804 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,13) -179.6083 calculate D2E/DX2 analytically ! ! D7 D(8,1,6,5) -179.7666 calculate D2E/DX2 analytically ! ! D8 D(8,1,6,13) 0.3448 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) 0.5698 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,10) 173.5933 calculate D2E/DX2 analytically ! ! D11 D(9,2,3,4) 179.4497 calculate D2E/DX2 analytically ! ! D12 D(9,2,3,10) -7.5268 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) 0.8134 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,11) 173.1812 calculate D2E/DX2 analytically ! ! D15 D(10,3,4,5) -172.1272 calculate D2E/DX2 analytically ! ! D16 D(10,3,4,11) 0.2407 calculate D2E/DX2 analytically ! ! D17 D(2,3,10,7) 158.8311 calculate D2E/DX2 analytically ! ! D18 D(2,3,10,15) -110.174 calculate D2E/DX2 analytically ! ! D19 D(2,3,10,19) 1.9178 calculate D2E/DX2 analytically ! ! D20 D(4,3,10,7) -28.4362 calculate D2E/DX2 analytically ! ! D21 D(4,3,10,15) 62.5588 calculate D2E/DX2 analytically ! ! D22 D(4,3,10,19) 174.6505 calculate D2E/DX2 analytically ! ! D23 D(3,4,5,6) -1.696 calculate D2E/DX2 analytically ! ! D24 D(3,4,5,12) 178.9419 calculate D2E/DX2 analytically ! ! D25 D(11,4,5,6) -174.0965 calculate D2E/DX2 analytically ! ! D26 D(11,4,5,12) 6.5414 calculate D2E/DX2 analytically ! ! D27 D(3,4,11,14) -166.3762 calculate D2E/DX2 analytically ! ! D28 D(3,4,11,16) -61.8098 calculate D2E/DX2 analytically ! ! D29 D(3,4,11,18) 22.5833 calculate D2E/DX2 analytically ! ! D30 D(5,4,11,14) 5.8139 calculate D2E/DX2 analytically ! ! D31 D(5,4,11,16) 110.3803 calculate D2E/DX2 analytically ! ! D32 D(5,4,11,18) -165.2267 calculate D2E/DX2 analytically ! ! D33 D(4,5,6,1) 1.1692 calculate D2E/DX2 analytically ! ! D34 D(4,5,6,13) -178.9466 calculate D2E/DX2 analytically ! ! D35 D(12,5,6,1) -179.4961 calculate D2E/DX2 analytically ! ! D36 D(12,5,6,13) 0.3881 calculate D2E/DX2 analytically ! ! D37 D(3,10,15,16) -50.6492 calculate D2E/DX2 analytically ! ! D38 D(3,10,15,17) 178.2135 calculate D2E/DX2 analytically ! ! D39 D(7,10,15,16) 72.1636 calculate D2E/DX2 analytically ! ! D40 D(7,10,15,17) -58.9737 calculate D2E/DX2 analytically ! ! D41 D(19,10,15,16) -176.502 calculate D2E/DX2 analytically ! ! D42 D(19,10,15,17) 52.3607 calculate D2E/DX2 analytically ! ! D43 D(4,11,16,15) 56.6352 calculate D2E/DX2 analytically ! ! D44 D(14,11,16,15) -179.4813 calculate D2E/DX2 analytically ! ! D45 D(10,15,16,11) -3.4296 calculate D2E/DX2 analytically ! ! D46 D(10,15,16,18) -31.4227 calculate D2E/DX2 analytically ! ! D47 D(17,15,16,11) 104.3006 calculate D2E/DX2 analytically ! ! D48 D(17,15,16,18) 76.3074 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 2.670868 -1.256217 -0.393937 2 6 0 1.502598 -1.585603 0.206606 3 6 0 0.568975 -0.564922 0.677151 4 6 0 0.934421 0.832022 0.465381 5 6 0 2.192542 1.118928 -0.214822 6 6 0 3.026813 0.129937 -0.614401 7 1 0 -1.248995 -0.279692 1.814735 8 1 0 3.374634 -2.018569 -0.728578 9 1 0 1.225936 -2.625240 0.377162 10 6 0 -0.663914 -0.920015 1.162776 11 6 0 0.052693 1.841436 0.751641 12 1 0 2.438491 2.168727 -0.378909 13 1 0 3.973448 0.340895 -1.106747 14 1 0 0.208669 2.857353 0.407886 15 16 0 -1.982930 -0.078190 -0.589315 16 8 0 -1.396083 1.251755 -0.615848 17 8 0 -3.272701 -0.476661 -0.124005 18 1 0 -0.775560 1.744717 1.444105 19 1 0 -0.970101 -1.955430 1.241311 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354252 0.000000 3 C 2.458266 1.461114 0.000000 4 C 2.848582 2.496938 1.459400 0.000000 5 C 2.429443 2.822784 2.503385 1.458720 0.000000 6 C 1.448008 2.437285 2.862150 2.457022 1.354169 7 H 4.604037 3.444234 2.163439 2.797135 4.233134 8 H 1.090162 2.136948 3.458451 3.937772 3.391928 9 H 2.134630 1.089255 2.183231 3.470651 3.911977 10 C 3.695559 2.459887 1.371837 2.471976 3.770200 11 C 4.214576 3.760836 2.462247 1.370513 2.456629 12 H 3.432851 3.913274 3.476088 2.182163 1.090639 13 H 2.180730 3.397262 3.948827 3.456658 2.138338 14 H 4.860741 4.631913 3.451708 2.152205 2.710284 15 S 4.804555 3.880037 2.890167 3.232925 4.359806 16 O 4.783226 4.138766 2.972140 2.603167 3.613405 17 O 6.000548 4.913506 3.925318 4.445211 5.694123 18 H 4.925634 4.220478 2.780364 2.171393 3.457352 19 H 4.052109 2.705851 2.149545 3.463980 4.644816 6 7 8 9 10 6 C 0.000000 7 H 4.934677 0.000000 8 H 2.179472 5.556085 0.000000 9 H 3.437638 3.700472 2.491508 0.000000 10 C 4.228738 1.085073 4.592811 2.663928 0.000000 11 C 3.693331 2.706242 5.303394 4.633350 2.882390 12 H 2.135004 4.940079 4.304891 5.002405 4.641340 13 H 1.087670 6.016153 2.463466 4.306828 5.314674 14 H 4.052876 3.734308 5.923639 5.576253 3.949654 15 S 5.014127 2.521650 5.699821 4.209319 2.349106 16 O 4.562947 2.876577 5.785108 4.784573 2.901062 17 O 6.347624 2.809429 6.850552 5.010519 2.942472 18 H 4.615517 2.111809 6.008909 4.923502 2.681866 19 H 4.875218 1.792957 4.770867 2.453156 1.082591 11 12 13 14 15 11 C 0.000000 12 H 2.660318 0.000000 13 H 4.591030 2.495358 0.000000 14 H 1.083781 2.462794 4.774959 0.000000 15 S 3.102722 4.964058 5.993480 3.796699 0.000000 16 O 2.077667 3.949802 5.468319 2.490222 1.453907 17 O 4.147116 6.299267 7.358047 4.849587 1.427866 18 H 1.083911 3.719313 5.570515 1.811191 2.985888 19 H 3.962585 5.590374 5.935079 5.024637 2.810880 16 17 18 19 16 O 0.000000 17 O 2.598273 0.000000 18 H 2.207140 3.691774 0.000000 19 H 3.730487 3.058237 3.710803 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 2.718809 -1.139596 -0.451096 2 6 0 1.565679 -1.555293 0.124654 3 6 0 0.584679 -0.606410 0.646297 4 6 0 0.885481 0.815491 0.513768 5 6 0 2.130518 1.197378 -0.143429 6 6 0 3.010642 0.271587 -0.592948 7 1 0 -1.247171 -0.468814 1.789042 8 1 0 3.457916 -1.848956 -0.823896 9 1 0 1.337101 -2.614438 0.236195 10 6 0 -0.631545 -1.044364 1.105573 11 6 0 -0.042734 1.765740 0.851039 12 1 0 2.327930 2.264883 -0.248098 13 1 0 3.947614 0.552946 -1.068285 14 1 0 0.066787 2.805249 0.564670 15 16 0 -1.984119 -0.168554 -0.603754 16 8 0 -1.459474 1.186479 -0.553954 17 8 0 -3.255106 -0.651273 -0.167434 18 1 0 -0.867207 1.592701 1.533070 19 1 0 -0.889600 -2.095564 1.125323 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0113776 0.6907970 0.5918939 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 5.137803647561 -2.153523994856 -0.852448399219 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 2.958705298448 -2.939077669159 0.235562491330 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 1.104882342771 -1.145948376326 1.221324525876 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 1.673316887476 1.541055342355 0.970881397174 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 4.026096012224 2.262716343378 -0.271041283079 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 5.689288102249 0.513225571140 -1.120508905068 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 -2.356811278875 -0.885929929819 3.380798745538 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 6.534514633016 -3.494020910192 -1.556938577932 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H9 Shell 9 S 6 bf 27 - 27 2.526754587617 -4.940571323230 0.446344535835 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C10 Shell 10 SP 6 bf 28 - 31 -1.193446576036 -1.973562804712 2.089229553628 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C11 Shell 11 SP 6 bf 32 - 35 -0.080755760793 3.336764346714 1.608230111153 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H12 Shell 12 S 6 bf 36 - 36 4.399150350826 4.280008305457 -0.468837385805 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H13 Shell 13 S 6 bf 37 - 37 7.459910245150 1.044915906085 -2.018766000515 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H14 Shell 14 S 6 bf 38 - 38 0.126208552620 5.301151904654 1.067071061021 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom S15 Shell 15 SPD 6 bf 39 - 47 -3.749440853628 -0.318520127511 -1.140929570806 0.1312982083D+02 -0.9737395526D-02 -0.8104943356D-02 0.6633434386D-02 0.3780719926D+01 -0.7265876782D-01 -0.1715478915D-01 0.5958177963D-01 0.1487051804D+01 -0.1716155198D+00 0.7369785762D-01 0.2401949582D+00 0.6796332161D+00 0.1289776243D+00 0.3965149986D+00 0.4648114679D+00 0.3382303503D+00 0.7288614510D+00 0.4978084880D+00 0.3434092326D+00 0.1737022754D+00 0.3013317422D+00 0.1174825823D+00 0.5389056980D-01 Atom O16 Shell 16 SP 6 bf 48 - 51 -2.758007004879 2.242121063259 -1.046821152379 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom O17 Shell 17 SP 6 bf 52 - 55 -6.151259136758 -1.230727515536 -0.316405168202 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom H18 Shell 18 S 6 bf 56 - 56 -1.638783156252 3.009769266173 2.897082179333 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H19 Shell 19 S 6 bf 57 - 57 -1.681100866353 -3.960042111926 2.126552189290 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.3122850127 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational Labs\Transition States - 3rd Year\Exercise3\daexo\exo_guessts_tsberny_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) = -0.372777765591E-02 A.U. after 2 cycles NFock= 1 Conv=0.69D-09 -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=4.70D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=8.14D-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=5.50D-05 Max=4.43D-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=3.79D-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=3.48D-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 -1.10167 -1.08057 -1.01845 -0.99244 Alpha occ. eigenvalues -- -0.90568 -0.84890 -0.77589 -0.74767 -0.71677 Alpha occ. eigenvalues -- -0.63686 -0.61353 -0.59376 -0.56139 -0.54489 Alpha occ. eigenvalues -- -0.54017 -0.53152 -0.51863 -0.51312 -0.49682 Alpha occ. eigenvalues -- -0.48166 -0.45780 -0.44366 -0.43621 -0.42762 Alpha occ. eigenvalues -- -0.40141 -0.38040 -0.34388 -0.31284 Alpha virt. eigenvalues -- -0.03883 -0.01311 0.02282 0.03064 0.04073 Alpha virt. eigenvalues -- 0.08866 0.10092 0.13864 0.14011 0.15606 Alpha virt. eigenvalues -- 0.16549 0.17959 0.18551 0.18986 0.20315 Alpha virt. eigenvalues -- 0.20570 0.20984 0.21088 0.21236 0.21970 Alpha virt. eigenvalues -- 0.22123 0.22268 0.23445 0.27923 0.28863 Alpha virt. eigenvalues -- 0.29453 0.29987 0.33108 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16875 -1.10167 -1.08057 -1.01845 -0.99244 1 1 C 1S 0.00815 0.29040 -0.16789 0.37552 -0.14890 2 1PX -0.00531 -0.08267 0.03733 -0.01595 0.09562 3 1PY 0.00230 0.06404 -0.03371 0.06206 0.10133 4 1PZ 0.00229 0.04143 -0.01940 0.00851 -0.04710 5 2 C 1S 0.02043 0.31353 -0.15231 0.15302 -0.36895 6 1PX -0.01010 0.00935 -0.02579 0.16207 0.04617 7 1PY 0.00877 0.11233 -0.04611 0.01500 -0.01341 8 1PZ 0.00328 -0.00477 0.01081 -0.07969 -0.02224 9 3 C 1S 0.06747 0.38692 -0.10605 -0.27092 -0.31982 10 1PX -0.02935 0.04239 -0.05034 0.15111 0.04396 11 1PY 0.00787 0.04434 0.00587 -0.07190 0.19086 12 1PZ -0.00164 -0.03435 0.01765 -0.06425 -0.00617 13 4 C 1S 0.04701 0.38663 -0.09385 -0.29622 0.27744 14 1PX -0.02074 0.01402 -0.05368 0.17129 0.05059 15 1PY -0.01160 -0.05882 0.02784 -0.02852 0.20612 16 1PZ 0.00198 -0.02346 0.01597 -0.07351 -0.03552 17 5 C 1S 0.01234 0.31333 -0.14637 0.12575 0.39193 18 1PX -0.00714 -0.03504 -0.00817 0.14048 -0.02507 19 1PY -0.00487 -0.10196 0.05335 -0.09072 0.00508 20 1PZ 0.00258 0.01688 0.00182 -0.06991 0.01299 21 6 C 1S 0.00692 0.28449 -0.16338 0.35599 0.19453 22 1PX -0.00475 -0.10053 0.04688 -0.03778 -0.05233 23 1PY -0.00079 -0.01982 0.01452 -0.06050 0.13276 24 1PZ 0.00206 0.05062 -0.02434 0.01931 0.02718 25 7 H 1S 0.05520 0.06382 -0.00562 -0.13606 -0.09489 26 8 H 1S 0.00148 0.08376 -0.05253 0.14490 -0.06085 27 9 H 1S 0.00777 0.09560 -0.04690 0.04019 -0.16973 28 10 C 1S 0.09246 0.17710 -0.02939 -0.29952 -0.30796 29 1PX -0.01509 0.09345 -0.01915 -0.07319 -0.10422 30 1PY 0.02790 0.04498 0.00928 -0.06395 0.01430 31 1PZ -0.02720 -0.03524 0.00459 0.01835 0.03988 32 11 C 1S 0.03902 0.20250 0.00416 -0.35197 0.29781 33 1PX -0.00704 0.05692 -0.03669 -0.04905 0.08986 34 1PY -0.02375 -0.08028 0.00044 0.08844 -0.01652 35 1PZ -0.00396 -0.02787 -0.00589 0.00474 -0.03659 36 12 H 1S 0.00348 0.09744 -0.04402 0.02714 0.18068 37 13 H 1S 0.00115 0.08087 -0.05036 0.13529 0.07827 38 14 H 1S 0.00919 0.06775 0.00089 -0.12345 0.14048 39 15 S 1S 0.62414 -0.03482 0.04117 0.03668 -0.00783 40 1PX -0.15319 0.15559 0.28715 -0.00748 -0.03909 41 1PY 0.12471 0.09541 0.32012 0.08971 0.01915 42 1PZ 0.11731 -0.01005 -0.05772 -0.04702 -0.01498 43 1D 0 -0.05505 0.00333 -0.01128 -0.01131 -0.00327 44 1D+1 -0.02966 0.01633 0.02717 -0.00320 -0.00484 45 1D-1 -0.01114 0.00665 0.01362 0.00006 0.00207 46 1D+2 0.00544 -0.02479 -0.07262 -0.01773 0.00298 47 1D-2 0.07480 -0.00616 0.00817 0.01074 0.00621 48 16 O 1S 0.40305 0.17232 0.59203 0.15127 0.03338 49 1PX -0.10523 0.01915 -0.04835 -0.06493 0.01664 50 1PY -0.21448 -0.04578 -0.17577 -0.05214 0.01445 51 1PZ 0.01634 0.01602 -0.00724 -0.04664 0.01549 52 17 O 1S 0.47649 -0.24407 -0.49702 -0.03436 0.04952 53 1PX 0.23620 -0.07413 -0.13658 -0.01028 0.00386 54 1PY 0.11709 -0.02569 -0.02516 0.01212 0.00986 55 1PZ -0.06832 0.03244 0.05105 -0.00947 -0.00913 56 18 H 1S 0.03050 0.07831 0.01716 -0.15476 0.09021 57 19 H 1S 0.03372 0.05443 -0.01883 -0.10068 -0.13834 6 7 8 9 10 O O O O O Eigenvalues -- -0.90568 -0.84890 -0.77589 -0.74767 -0.71677 1 1 C 1S 0.30816 0.26576 0.10558 0.14542 -0.19175 2 1PX -0.08558 0.18384 0.14761 0.00137 -0.05210 3 1PY -0.16065 0.08741 0.17030 -0.11659 0.12763 4 1PZ 0.04255 -0.09418 -0.07207 -0.00368 0.02522 5 2 C 1S 0.26834 -0.20910 -0.29714 -0.04870 0.12729 6 1PX 0.17806 0.11898 0.02560 0.16423 -0.19338 7 1PY -0.03351 -0.05228 0.20080 -0.04614 0.03842 8 1PZ -0.08745 -0.06514 -0.00813 -0.09060 0.09388 9 3 C 1S -0.15306 -0.16657 0.20031 -0.16258 0.13015 10 1PX 0.14891 -0.23833 0.02316 -0.05169 0.10686 11 1PY 0.04241 -0.03091 0.31804 0.09741 -0.10792 12 1PZ -0.06094 0.10570 0.00151 0.00068 -0.07644 13 4 C 1S 0.10521 -0.20153 0.22710 0.13991 -0.15581 14 1PX -0.14442 -0.18322 -0.10339 0.08942 -0.12489 15 1PY 0.13546 0.11252 -0.28262 0.08290 -0.06002 16 1PZ 0.06294 0.08343 0.06118 -0.03756 0.06835 17 5 C 1S -0.29640 -0.17200 -0.28256 0.08108 -0.10916 18 1PX -0.14323 0.15734 -0.06827 -0.15537 0.19427 19 1PY 0.05004 -0.02312 -0.18797 0.05885 -0.06537 20 1PZ 0.07049 -0.08485 0.03766 0.08281 -0.10093 21 6 C 1S -0.25340 0.30966 0.09794 -0.16778 0.18872 22 1PX 0.03508 0.12680 0.06212 -0.05787 0.07495 23 1PY -0.20857 -0.13699 -0.22854 -0.06907 0.10494 24 1PZ -0.01926 -0.06664 -0.03096 0.02954 -0.03904 25 7 H 1S -0.12882 0.21034 -0.07593 0.10792 -0.17716 26 8 H 1S 0.15552 0.17756 0.05643 0.11268 -0.16630 27 9 H 1S 0.11189 -0.08052 -0.25494 -0.02149 0.06552 28 10 C 1S -0.32730 0.32716 -0.16772 0.10095 -0.24093 29 1PX -0.03948 -0.09166 0.07836 -0.16433 0.11443 30 1PY 0.00042 0.01058 0.15468 0.00907 0.03072 31 1PZ 0.01143 0.05288 -0.03179 0.01547 -0.11698 32 11 C 1S 0.37821 0.26302 -0.15398 -0.11646 0.20960 33 1PX 0.01656 -0.09877 0.03091 0.14314 -0.11431 34 1PY 0.00055 0.04045 -0.18317 -0.06418 0.09305 35 1PZ -0.00078 0.05376 0.00329 -0.01973 0.09784 36 12 H 1S -0.12272 -0.06709 -0.24895 0.04953 -0.06185 37 13 H 1S -0.12190 0.19838 0.04969 -0.12428 0.15277 38 14 H 1S 0.17365 0.12868 -0.17567 -0.08344 0.13065 39 15 S 1S -0.03710 0.01419 0.00788 0.41390 0.31700 40 1PX -0.04397 0.04526 -0.00500 0.07478 0.00700 41 1PY 0.01866 -0.04692 0.01637 -0.03755 -0.00532 42 1PZ -0.01789 0.06677 -0.02189 0.00016 -0.04349 43 1D 0 -0.00343 0.01118 -0.00360 0.00861 -0.00013 44 1D+1 -0.00511 0.00717 -0.00103 0.00661 0.00163 45 1D-1 0.00400 0.00232 0.00041 -0.00336 0.00608 46 1D+2 0.00529 0.00477 0.00184 -0.00833 0.00242 47 1D-2 0.00601 -0.00887 0.00420 -0.00765 -0.00220 48 16 O 1S 0.05049 -0.04618 -0.03662 -0.41144 -0.30348 49 1PX 0.03122 0.04679 -0.00921 -0.08624 -0.05600 50 1PY 0.03598 0.02005 -0.03585 -0.24657 -0.16211 51 1PZ 0.03221 0.06665 -0.02039 -0.03960 0.01662 52 17 O 1S 0.06760 -0.04544 0.00987 -0.41211 -0.29645 53 1PX -0.00663 0.01564 -0.00523 0.19167 0.15648 54 1PY 0.00847 -0.01254 0.00731 0.05160 0.06853 55 1PZ -0.00957 0.02528 -0.01153 -0.04637 -0.07752 56 18 H 1S 0.16102 0.18875 -0.07483 -0.11668 0.17105 57 19 H 1S -0.14470 0.15786 -0.17707 0.06745 -0.15041 11 12 13 14 15 O O O O O Eigenvalues -- -0.63686 -0.61353 -0.59376 -0.56139 -0.54489 1 1 C 1S 0.03270 -0.03113 0.18268 0.00426 -0.02843 2 1PX 0.27515 -0.12694 0.10995 0.00966 0.16914 3 1PY -0.18980 -0.27661 -0.12773 0.00343 -0.10028 4 1PZ 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1S 0.85667 37 13 H 1S 0.00000 0.84551 38 14 H 1S 0.00000 0.00000 0.85223 39 15 S 1S 0.00000 0.00000 0.00000 1.88047 40 1PX 0.00000 0.00000 0.00000 0.00000 0.80203 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 44 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 46 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 48 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 1PY 0.82766 42 1PZ 0.00000 0.81830 43 1D 0 0.00000 0.00000 0.07276 44 1D+1 0.00000 0.00000 0.00000 0.05374 45 1D-1 0.00000 0.00000 0.00000 0.00000 0.04772 46 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 48 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 1D+2 0.09634 47 1D-2 0.00000 0.20283 48 16 O 1S 0.00000 0.00000 1.88481 49 1PX 0.00000 0.00000 0.00000 1.62244 50 1PY 0.00000 0.00000 0.00000 0.00000 1.50555 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 1PZ 1.62600 52 17 O 1S 0.00000 1.87490 53 1PX 0.00000 0.00000 1.49499 54 1PY 0.00000 0.00000 0.00000 1.62548 55 1PZ 0.00000 0.00000 0.00000 0.00000 1.63780 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 56 18 H 1S 0.85240 57 19 H 1S 0.00000 0.82331 Gross orbital populations: 1 1 1 C 1S 1.10838 2 1PX 0.99900 3 1PY 1.00228 4 1PZ 0.94545 5 2 C 1S 1.11340 6 1PX 1.01335 7 1PY 1.07768 8 1PZ 1.05535 9 3 C 1S 1.08877 10 1PX 0.90551 11 1PY 0.92934 12 1PZ 0.87187 13 4 C 1S 1.08698 14 1PX 0.99503 15 1PY 0.97831 16 1PZ 1.08216 17 5 C 1S 1.10996 18 1PX 0.96136 19 1PY 1.05514 20 1PZ 0.94335 21 6 C 1S 1.10554 22 1PX 1.06684 23 1PY 0.98727 24 1PZ 1.06147 25 7 H 1S 0.82142 26 8 H 1S 0.85873 27 9 H 1S 0.83941 28 10 C 1S 1.12853 29 1PX 1.08292 30 1PY 1.17445 31 1PZ 1.15754 32 11 C 1S 1.13749 33 1PX 0.96655 34 1PY 1.06762 35 1PZ 0.91758 36 12 H 1S 0.85667 37 13 H 1S 0.84551 38 14 H 1S 0.85223 39 15 S 1S 1.88047 40 1PX 0.80203 41 1PY 0.82766 42 1PZ 0.81830 43 1D 0 0.07276 44 1D+1 0.05374 45 1D-1 0.04772 46 1D+2 0.09634 47 1D-2 0.20283 48 16 O 1S 1.88481 49 1PX 1.62244 50 1PY 1.50555 51 1PZ 1.62600 52 17 O 1S 1.87490 53 1PX 1.49499 54 1PY 1.62548 55 1PZ 1.63780 56 18 H 1S 0.85240 57 19 H 1S 0.82331 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.055116 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.259781 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.795501 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.142484 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.069804 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.221120 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.821416 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.858725 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.839414 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.543439 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.089246 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.856674 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.845515 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.852234 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.801847 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.638805 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.633174 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.852395 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.823310 Mulliken charges: 1 1 C -0.055116 2 C -0.259781 3 C 0.204499 4 C -0.142484 5 C -0.069804 6 C -0.221120 7 H 0.178584 8 H 0.141275 9 H 0.160586 10 C -0.543439 11 C -0.089246 12 H 0.143326 13 H 0.154485 14 H 0.147766 15 S 1.198153 16 O -0.638805 17 O -0.633174 18 H 0.147605 19 H 0.176690 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.086158 2 C -0.099195 3 C 0.204499 4 C -0.142484 5 C 0.073522 6 C -0.066635 10 C -0.188165 11 C 0.206125 15 S 1.198153 16 O -0.638805 17 O -0.633174 APT charges: 1 1 C 0.118532 2 C -0.407766 3 C 0.488864 4 C -0.429972 5 C 0.039104 6 C -0.438903 7 H 0.186825 8 H 0.172901 9 H 0.183923 10 C -0.885562 11 C 0.039169 12 H 0.161263 13 H 0.200999 14 H 0.185758 15 S 1.399853 16 O -0.536314 17 O -0.835851 18 H 0.129434 19 H 0.227727 Sum of APT charges = -0.00002 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.291432 2 C -0.223843 3 C 0.488864 4 C -0.429972 5 C 0.200367 6 C -0.237904 10 C -0.471010 11 C 0.354361 15 S 1.399853 16 O -0.536314 17 O -0.835851 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.8204 Y= 0.5580 Z= -0.3807 Tot= 2.9002 N-N= 3.373122850127D+02 E-N=-6.031413990433D+02 KE=-3.430466633340D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.168745 -0.903632 2 O -1.101673 -1.079829 3 O -1.080574 -0.893078 4 O -1.018450 -1.014059 5 O -0.992435 -1.003335 6 O -0.905684 -0.908853 7 O -0.848903 -0.859789 8 O -0.775893 -0.777237 9 O -0.747671 -0.660454 10 O -0.716773 -0.679361 11 O -0.636858 -0.621370 12 O -0.613534 -0.578999 13 O -0.593759 -0.609629 14 O -0.561395 -0.453657 15 O -0.544894 -0.420821 16 O -0.540174 -0.425676 17 O -0.531519 -0.525531 18 O -0.518628 -0.427122 19 O -0.513116 -0.530809 20 O -0.496816 -0.469515 21 O -0.481658 -0.445778 22 O -0.457804 -0.442641 23 O -0.443661 -0.332489 24 O -0.436214 -0.436611 25 O -0.427617 -0.277560 26 O -0.401412 -0.384041 27 O -0.380400 -0.366203 28 O -0.343878 -0.288701 29 O -0.312841 -0.335554 30 V -0.038825 -0.289053 31 V -0.013115 -0.177990 32 V 0.022822 -0.163569 33 V 0.030638 -0.238949 34 V 0.040732 -0.195686 35 V 0.088665 -0.205905 36 V 0.100921 -0.068838 37 V 0.138641 -0.214492 38 V 0.140112 -0.210254 39 V 0.156060 -0.225798 40 V 0.165488 -0.197081 41 V 0.179589 -0.216188 42 V 0.185509 -0.207831 43 V 0.189864 -0.214370 44 V 0.203149 -0.217395 45 V 0.205697 -0.238996 46 V 0.209845 -0.244540 47 V 0.210882 -0.255930 48 V 0.212362 -0.238415 49 V 0.219696 -0.221985 50 V 0.221227 -0.212578 51 V 0.222685 -0.224488 52 V 0.234454 -0.256051 53 V 0.279231 -0.063807 54 V 0.288632 -0.119636 55 V 0.294527 -0.095708 56 V 0.299870 -0.102747 57 V 0.331078 -0.035809 Total kinetic energy from orbitals=-3.430466633340D+01 Exact polarizability: 159.966 11.126 117.257 -17.463 0.062 47.183 Approx polarizability: 127.255 14.940 106.594 -18.819 -1.834 37.921 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 --- -351.3382 -1.9910 -1.0267 -0.4622 0.0572 0.4118 Low frequencies --- 0.8498 66.0929 95.9759 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 69.2641485 37.4226036 41.2826152 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 -- -351.3382 66.0929 95.9759 Red. masses -- 7.2520 7.5114 5.8493 Frc consts -- 0.5274 0.0193 0.0317 IR Inten -- 33.3399 3.0352 0.9186 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 -0.01 0.11 0.05 0.03 0.22 -0.02 0.22 2 6 0.02 -0.02 -0.02 0.04 0.01 -0.14 0.18 -0.04 0.12 3 6 0.00 -0.02 0.06 0.01 -0.03 -0.12 0.06 -0.05 -0.09 4 6 0.02 0.06 0.06 0.01 -0.01 -0.03 0.02 -0.04 -0.13 5 6 0.05 0.01 -0.01 0.10 0.03 0.16 -0.01 -0.03 -0.17 6 6 0.01 0.01 -0.02 0.16 0.06 0.21 0.11 -0.02 0.03 7 1 -0.04 0.06 -0.07 0.03 -0.11 -0.08 0.01 -0.09 -0.17 8 1 0.00 0.00 -0.03 0.14 0.08 0.04 0.34 -0.01 0.43 9 1 0.00 -0.02 -0.03 0.00 0.01 -0.29 0.24 -0.04 0.21 10 6 0.20 -0.08 0.27 0.02 -0.07 -0.13 0.04 -0.07 -0.15 11 6 0.31 0.10 0.29 -0.03 -0.04 -0.10 0.04 -0.05 -0.03 12 1 0.05 0.01 -0.02 0.12 0.04 0.27 -0.11 -0.03 -0.33 13 1 0.00 -0.03 -0.05 0.23 0.09 0.38 0.11 0.00 0.04 14 1 0.39 0.14 0.47 -0.01 -0.03 -0.07 0.01 -0.05 -0.02 15 16 -0.12 0.04 -0.11 -0.13 -0.06 0.00 -0.13 0.10 0.00 16 8 -0.23 -0.06 -0.24 0.04 -0.11 -0.24 -0.18 0.11 0.17 17 8 -0.02 -0.05 -0.02 -0.12 0.22 0.34 -0.09 -0.04 -0.03 18 1 -0.02 0.04 -0.14 -0.12 -0.06 -0.21 0.12 -0.07 0.06 19 1 0.14 -0.06 0.26 0.04 -0.07 -0.18 0.06 -0.07 -0.18 4 5 6 A A A Frequencies -- 107.7490 158.3123 218.2885 Red. masses -- 4.9989 13.1325 5.5493 Frc consts -- 0.0342 0.1939 0.1558 IR Inten -- 3.9438 6.9546 38.8008 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.05 0.04 0.05 0.05 -0.08 -0.02 -0.01 0.06 2 6 0.13 -0.02 0.16 0.07 0.05 -0.03 -0.03 0.05 0.09 3 6 0.03 -0.08 0.08 0.10 0.04 0.05 -0.05 0.10 -0.06 4 6 -0.06 -0.06 0.06 0.11 0.03 0.01 0.09 0.09 0.07 5 6 -0.17 0.01 -0.11 0.11 0.04 0.02 0.06 0.03 -0.03 6 6 -0.14 0.07 -0.16 0.09 0.05 -0.04 -0.03 -0.02 -0.10 7 1 -0.06 -0.17 -0.05 0.17 0.08 0.15 -0.15 0.08 -0.22 8 1 0.11 0.09 0.08 0.00 0.05 -0.16 -0.01 -0.05 0.16 9 1 0.27 -0.04 0.32 0.07 0.05 -0.05 -0.03 0.06 0.21 10 6 0.03 -0.14 0.02 0.11 0.04 0.13 -0.18 0.13 -0.32 11 6 -0.07 -0.10 0.12 0.07 0.03 -0.05 0.18 0.11 0.22 12 1 -0.29 0.02 -0.22 0.12 0.04 0.06 0.09 0.02 -0.07 13 1 -0.24 0.12 -0.33 0.08 0.04 -0.04 -0.08 -0.08 -0.25 14 1 -0.11 -0.09 0.17 0.04 0.01 -0.14 0.22 0.13 0.33 15 16 0.03 0.01 -0.06 -0.11 -0.14 0.18 -0.01 -0.13 -0.06 16 8 0.16 -0.04 -0.10 0.12 -0.22 0.12 0.04 -0.13 0.09 17 8 -0.03 0.25 0.04 -0.47 0.23 -0.49 -0.04 0.00 0.08 18 1 -0.06 -0.16 0.12 0.11 0.06 0.00 0.12 0.06 0.13 19 1 0.07 -0.15 -0.02 0.16 0.04 0.20 -0.17 0.13 -0.37 7 8 9 A A A Frequencies -- 239.2610 291.7894 303.9649 Red. masses -- 3.7022 10.5417 10.8965 Frc consts -- 0.1249 0.5288 0.5932 IR Inten -- 8.2730 42.1398 109.5661 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.01 -0.15 0.03 0.01 0.06 0.01 -0.02 -0.01 2 6 0.12 0.00 0.18 0.00 0.00 0.01 0.04 -0.02 0.05 3 6 0.09 0.00 0.13 -0.05 -0.02 -0.06 -0.01 -0.03 -0.03 4 6 0.08 -0.01 0.12 -0.01 -0.02 0.06 -0.04 -0.01 0.02 5 6 0.12 -0.01 0.19 -0.03 0.00 0.01 0.01 -0.03 0.07 6 6 -0.03 -0.01 -0.12 -0.05 0.02 -0.06 -0.04 -0.02 -0.04 7 1 -0.06 -0.04 -0.11 -0.02 -0.23 0.03 -0.02 -0.30 0.02 8 1 -0.13 -0.01 -0.33 0.10 0.02 0.19 0.02 -0.02 0.00 9 1 0.22 0.00 0.38 0.04 0.00 0.05 0.10 -0.03 0.16 10 6 0.00 0.00 -0.08 -0.09 -0.06 -0.19 -0.05 -0.12 -0.18 11 6 -0.03 -0.02 -0.14 0.07 0.05 0.06 0.05 0.07 -0.01 12 1 0.24 -0.01 0.42 -0.07 0.00 -0.03 0.05 -0.03 0.16 13 1 -0.10 0.00 -0.25 -0.12 0.03 -0.18 -0.08 0.00 -0.11 14 1 -0.06 -0.05 -0.28 0.23 0.06 0.18 0.19 0.07 0.04 15 16 -0.08 0.04 -0.04 -0.08 0.16 0.30 0.25 -0.13 0.20 16 8 -0.05 0.03 -0.01 0.26 0.00 -0.39 -0.47 0.19 -0.20 17 8 -0.02 -0.06 0.02 0.00 -0.31 -0.11 -0.01 0.22 -0.09 18 1 -0.06 0.05 -0.14 -0.05 0.10 -0.09 -0.14 0.14 -0.24 19 1 0.00 0.00 -0.17 -0.11 -0.08 -0.43 0.03 -0.15 -0.34 10 11 12 A A A Frequencies -- 348.0236 419.6392 436.5467 Red. masses -- 2.7376 2.6535 2.5807 Frc consts -- 0.1954 0.2753 0.2898 IR Inten -- 15.5955 4.4500 8.3347 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.01 -0.01 -0.07 -0.09 -0.06 0.08 -0.05 0.15 2 6 0.03 -0.03 0.00 -0.03 0.04 0.07 -0.08 0.02 -0.13 3 6 0.05 -0.01 -0.04 0.06 0.15 0.03 0.03 0.07 -0.01 4 6 0.06 -0.02 -0.02 0.00 0.15 -0.06 0.08 0.07 0.15 5 6 0.04 0.01 0.00 0.04 0.01 -0.08 0.06 -0.01 0.05 6 6 0.02 -0.01 -0.03 0.03 -0.10 0.08 -0.07 -0.05 -0.12 7 1 0.14 0.46 0.00 -0.06 -0.31 -0.04 0.08 -0.15 0.11 8 1 0.04 0.00 0.00 -0.20 -0.14 -0.22 0.21 -0.07 0.48 9 1 0.04 -0.03 0.03 -0.12 0.06 0.14 -0.23 0.04 -0.29 10 6 -0.03 0.24 0.01 0.11 -0.08 -0.06 0.08 -0.03 0.02 11 6 -0.10 -0.21 0.11 -0.13 -0.01 0.09 -0.09 -0.01 -0.03 12 1 0.05 0.01 0.03 0.13 -0.02 -0.16 0.08 -0.02 -0.02 13 1 0.01 -0.01 -0.05 0.14 -0.16 0.24 -0.24 -0.07 -0.47 14 1 -0.29 -0.14 0.30 -0.36 0.04 0.22 -0.20 -0.02 -0.09 15 16 0.00 -0.01 0.02 0.00 0.01 0.01 -0.01 0.00 -0.01 16 8 -0.05 0.04 -0.09 0.01 0.00 -0.03 -0.02 0.01 0.00 17 8 -0.01 -0.01 -0.01 0.00 0.00 -0.01 0.00 0.01 0.00 18 1 -0.06 -0.48 0.10 -0.04 -0.28 0.13 -0.11 -0.08 -0.06 19 1 -0.21 0.29 0.20 0.34 -0.14 -0.22 0.13 -0.04 -0.13 13 14 15 A A A Frequencies -- 448.2499 489.3827 558.2101 Red. masses -- 2.8234 4.8021 6.7802 Frc consts -- 0.3342 0.6776 1.2448 IR Inten -- 7.5975 0.5124 1.3796 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 -0.02 0.12 -0.16 -0.08 0.25 -0.04 -0.13 2 6 -0.02 0.02 -0.06 0.13 -0.14 -0.06 0.12 0.33 -0.05 3 6 0.09 -0.02 0.22 0.18 -0.02 -0.08 -0.15 0.05 0.05 4 6 0.10 -0.03 0.19 -0.15 0.07 0.10 -0.16 0.02 0.06 5 6 -0.07 -0.02 -0.14 -0.18 -0.06 0.07 -0.03 -0.35 0.02 6 6 0.07 0.02 0.08 -0.17 -0.08 0.11 0.24 -0.08 -0.12 7 1 -0.05 -0.02 -0.01 0.28 0.36 -0.13 -0.15 -0.01 0.10 8 1 -0.11 0.02 -0.24 0.18 -0.03 -0.17 0.10 -0.22 -0.05 9 1 -0.16 0.01 -0.39 0.03 -0.11 -0.03 0.13 0.31 0.00 10 6 -0.05 0.04 -0.07 0.14 0.15 -0.09 -0.15 0.00 0.09 11 6 0.03 -0.03 -0.02 -0.07 0.20 0.04 -0.12 0.08 0.09 12 1 -0.30 -0.01 -0.52 -0.11 -0.08 -0.03 -0.01 -0.33 0.05 13 1 0.08 0.03 0.12 -0.18 0.08 0.14 0.18 0.17 -0.07 14 1 -0.05 -0.09 -0.29 0.11 0.16 -0.07 -0.07 0.09 0.12 15 16 -0.01 -0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 -0.01 16 8 -0.04 0.02 -0.04 0.02 -0.02 0.01 0.00 0.01 -0.01 17 8 -0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 18 1 0.07 0.08 0.05 -0.15 0.41 0.00 -0.14 0.10 0.08 19 1 -0.14 0.05 -0.26 -0.03 0.20 0.05 -0.13 0.00 0.11 16 17 18 A A A Frequencies -- 707.5248 712.6767 747.4897 Red. masses -- 1.4187 1.7315 1.1258 Frc consts -- 0.4184 0.5181 0.3706 IR Inten -- 21.3741 0.6868 7.5425 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 -0.02 0.03 0.00 0.05 0.00 0.00 -0.01 2 6 0.01 0.00 0.03 0.00 -0.01 0.00 0.00 -0.01 -0.01 3 6 -0.05 0.01 -0.09 0.07 -0.01 0.16 0.03 0.00 0.05 4 6 0.05 0.01 0.11 -0.07 0.00 -0.13 -0.02 -0.01 -0.05 5 6 0.01 0.00 -0.02 0.02 0.00 0.03 -0.01 0.00 -0.01 6 6 0.03 0.00 0.04 -0.01 0.00 -0.03 -0.01 0.00 -0.01 7 1 0.02 0.03 -0.01 -0.23 0.07 -0.29 0.29 -0.19 0.47 8 1 -0.08 -0.01 -0.14 -0.06 0.01 -0.12 0.05 0.00 0.09 9 1 0.05 0.01 0.12 -0.23 -0.01 -0.49 0.04 -0.01 0.08 10 6 0.01 -0.01 0.01 -0.02 0.01 -0.05 0.00 0.04 0.04 11 6 -0.03 -0.02 -0.07 -0.01 0.01 -0.02 0.00 0.00 -0.01 12 1 -0.17 0.00 -0.37 0.04 0.00 0.09 0.05 0.00 0.10 13 1 -0.03 -0.01 -0.08 -0.10 0.00 -0.21 0.05 0.01 0.10 14 1 0.31 0.08 0.43 0.23 0.11 0.45 0.15 0.05 0.24 15 16 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 16 8 0.01 0.00 0.03 0.01 -0.01 0.02 0.00 -0.01 0.01 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.41 -0.08 -0.52 -0.20 -0.09 -0.27 -0.13 -0.04 -0.18 19 1 0.05 -0.02 0.14 0.10 -0.02 0.15 -0.28 0.09 -0.62 19 20 21 A A A Frequencies -- 813.7924 822.3757 855.4723 Red. masses -- 1.2856 5.2281 2.8850 Frc consts -- 0.5016 2.0832 1.2440 IR Inten -- 51.7170 5.3962 28.4896 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.02 0.03 -0.21 0.22 0.12 0.04 -0.04 -0.02 2 6 0.04 0.01 0.05 -0.09 -0.19 0.07 0.06 -0.14 -0.04 3 6 -0.03 0.00 -0.05 0.09 -0.04 -0.07 -0.07 -0.11 0.04 4 6 -0.01 0.00 -0.05 -0.11 0.02 0.04 -0.01 0.13 0.02 5 6 0.03 0.02 0.06 0.03 -0.22 0.01 0.11 0.10 -0.05 6 6 0.00 -0.01 0.07 0.29 0.09 -0.12 0.05 0.01 -0.02 7 1 0.15 -0.08 0.24 0.34 0.16 0.01 -0.10 0.18 -0.15 8 1 -0.21 0.00 -0.47 -0.33 0.12 -0.01 0.12 0.05 -0.04 9 1 -0.11 0.01 -0.21 0.00 -0.21 -0.10 0.17 -0.16 -0.04 10 6 -0.01 -0.01 0.03 0.14 0.01 -0.06 -0.11 -0.09 0.04 11 6 0.02 0.01 0.01 -0.11 0.10 0.07 -0.07 0.12 0.01 12 1 -0.14 0.01 -0.29 -0.14 -0.17 -0.01 0.18 0.08 -0.14 13 1 -0.30 0.00 -0.53 0.19 -0.03 -0.31 0.08 -0.11 -0.05 14 1 -0.09 -0.01 -0.08 -0.08 0.06 -0.07 -0.50 0.13 -0.03 15 16 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.04 0.03 16 8 0.00 0.01 -0.01 0.00 0.00 -0.01 -0.03 -0.12 0.02 17 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.07 0.04 -0.02 18 1 0.15 -0.02 0.17 -0.09 0.25 0.12 -0.13 -0.14 -0.11 19 1 -0.11 0.01 -0.15 -0.04 0.06 -0.08 -0.56 0.04 -0.05 22 23 24 A A A Frequencies -- 893.4121 897.8474 945.4768 Red. masses -- 4.4350 1.6032 1.5383 Frc consts -- 2.0857 0.7615 0.8102 IR Inten -- 84.2040 16.6165 6.3030 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.01 0.00 -0.03 0.00 -0.07 -0.03 0.02 -0.01 2 6 0.06 -0.12 0.03 -0.04 -0.04 -0.11 -0.02 0.10 0.03 3 6 -0.02 -0.05 0.00 0.04 -0.01 0.08 0.03 -0.02 0.02 4 6 0.04 0.06 0.05 -0.03 0.00 -0.06 0.02 0.00 -0.01 5 6 0.06 0.09 -0.07 0.04 0.00 0.07 -0.03 -0.04 0.05 6 6 0.01 0.00 -0.07 0.04 0.00 0.06 -0.04 -0.02 0.00 7 1 0.14 -0.12 0.31 -0.15 -0.07 -0.06 0.46 0.40 -0.05 8 1 0.08 0.06 -0.08 0.20 0.03 0.33 -0.02 -0.06 0.18 9 1 -0.03 -0.13 -0.33 0.31 -0.04 0.53 -0.08 0.09 -0.02 10 6 -0.10 -0.07 0.04 -0.02 0.01 0.00 0.05 -0.11 -0.05 11 6 -0.06 0.11 0.02 0.00 0.03 0.00 0.06 0.04 -0.06 12 1 0.25 0.07 0.10 -0.22 0.00 -0.42 -0.10 -0.04 -0.12 13 1 0.21 -0.10 0.26 -0.16 0.01 -0.32 -0.01 0.03 0.11 14 1 0.06 0.17 0.30 -0.03 0.06 0.10 -0.23 0.12 0.20 15 16 0.01 -0.09 -0.05 0.00 -0.02 -0.01 0.00 -0.01 0.00 16 8 0.10 0.29 -0.03 0.02 0.05 -0.01 0.01 0.02 0.00 17 8 -0.19 -0.09 0.06 -0.04 -0.02 0.01 -0.01 -0.01 0.00 18 1 0.05 0.10 0.16 0.08 -0.04 0.08 0.17 -0.38 0.02 19 1 -0.03 -0.09 0.35 0.10 -0.02 0.02 -0.42 0.05 0.18 25 26 27 A A A Frequencies -- 955.6325 962.5810 985.6937 Red. masses -- 1.5446 1.5123 1.6817 Frc consts -- 0.8311 0.8256 0.9627 IR Inten -- 3.0100 1.4718 3.7745 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.01 0.03 0.02 0.07 -0.07 0.00 -0.14 2 6 -0.04 0.08 -0.03 -0.03 -0.02 -0.07 0.05 -0.01 0.09 3 6 0.03 -0.01 0.03 0.00 0.00 0.01 -0.01 0.00 -0.02 4 6 -0.03 -0.01 -0.01 0.03 0.01 0.04 0.01 0.00 0.02 5 6 0.03 0.08 -0.07 -0.09 -0.04 -0.10 -0.04 -0.01 -0.07 6 6 0.03 -0.02 0.05 0.02 0.00 0.07 0.06 0.00 0.12 7 1 0.26 0.27 -0.07 -0.07 -0.01 -0.05 0.01 -0.05 0.07 8 1 -0.10 -0.11 -0.01 -0.15 0.04 -0.34 0.30 0.01 0.57 9 1 0.04 0.08 0.23 0.20 -0.02 0.32 -0.18 -0.01 -0.38 10 6 0.02 -0.08 -0.03 0.00 0.01 0.00 -0.01 0.01 0.00 11 6 -0.06 -0.06 0.07 0.04 0.04 -0.05 0.01 0.01 -0.01 12 1 0.21 0.06 0.16 0.23 -0.03 0.55 0.13 -0.01 0.28 13 1 -0.10 -0.15 -0.28 -0.18 0.08 -0.28 -0.23 0.02 -0.43 14 1 0.34 -0.14 -0.21 -0.20 0.10 0.17 -0.04 0.01 0.01 15 16 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 16 8 0.01 0.02 0.00 0.01 0.02 0.00 0.00 -0.01 0.00 17 8 -0.01 -0.01 0.00 -0.01 -0.01 0.00 0.01 0.00 0.00 18 1 -0.21 0.45 -0.03 0.08 -0.31 -0.06 0.01 -0.05 -0.02 19 1 -0.30 0.04 0.12 0.04 -0.01 0.00 0.06 -0.01 0.02 28 29 30 A A A Frequencies -- 1040.5528 1058.0211 1106.3663 Red. masses -- 1.3832 1.2668 1.7929 Frc consts -- 0.8824 0.8355 1.2930 IR Inten -- 122.5552 19.8359 4.0104 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.01 0.00 0.00 0.00 -0.04 0.16 0.02 2 6 -0.01 -0.01 -0.02 0.00 0.00 0.00 0.03 0.06 -0.01 3 6 0.02 0.00 0.04 0.00 0.00 0.01 0.01 -0.04 -0.01 4 6 0.00 0.00 0.00 -0.01 0.00 -0.04 0.02 0.03 -0.01 5 6 0.01 0.01 -0.01 -0.01 -0.02 0.01 0.01 -0.06 0.00 6 6 0.00 -0.01 0.00 -0.01 0.00 0.00 -0.10 -0.13 0.05 7 1 0.43 -0.20 0.55 0.11 -0.06 0.15 -0.06 -0.02 -0.02 8 1 0.01 0.02 -0.03 0.00 0.01 0.00 0.07 0.29 -0.03 9 1 0.07 -0.02 0.07 0.01 0.00 -0.01 0.53 -0.07 -0.28 10 6 -0.08 0.01 -0.09 -0.02 0.01 -0.03 0.00 0.02 0.01 11 6 -0.01 0.02 -0.01 0.08 0.01 0.09 -0.01 -0.01 0.01 12 1 0.04 0.01 0.01 -0.03 -0.01 -0.02 0.49 -0.18 -0.27 13 1 0.01 -0.02 0.00 -0.01 0.04 0.02 -0.04 -0.34 0.02 14 1 0.06 0.04 0.11 -0.38 -0.10 -0.47 0.05 -0.02 -0.02 15 16 -0.03 0.02 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 16 8 -0.03 -0.05 -0.01 0.02 0.03 0.02 0.00 0.00 0.00 17 8 0.07 0.03 -0.02 -0.04 -0.02 0.01 0.01 0.00 0.00 18 1 0.07 0.02 0.10 -0.43 -0.16 -0.56 -0.02 0.05 0.01 19 1 0.31 -0.08 0.54 0.11 -0.02 0.13 0.05 0.00 -0.05 31 32 33 A A A Frequencies -- 1166.9191 1178.5704 1194.4463 Red. masses -- 1.3699 11.5658 1.0587 Frc consts -- 1.0990 9.4654 0.8900 IR Inten -- 11.9670 266.7226 1.8172 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 2 6 -0.01 -0.07 0.00 0.00 -0.01 0.00 0.02 0.00 -0.01 3 6 -0.02 0.08 0.02 -0.01 0.02 0.01 -0.01 0.04 0.01 4 6 0.05 0.06 -0.04 0.00 0.04 0.01 -0.03 -0.03 0.01 5 6 -0.01 -0.07 0.01 0.00 -0.04 0.00 0.01 -0.01 -0.01 6 6 -0.01 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 7 1 0.04 0.05 -0.01 0.11 -0.12 0.20 0.03 0.03 -0.01 8 1 0.34 0.45 -0.17 0.13 0.19 -0.07 0.36 0.48 -0.18 9 1 -0.29 0.02 0.15 -0.11 0.02 0.06 -0.24 0.08 0.12 10 6 -0.01 -0.05 0.00 -0.01 0.00 -0.04 0.00 -0.01 0.00 11 6 0.00 -0.05 0.01 -0.04 -0.05 -0.06 0.01 0.00 0.00 12 1 0.28 -0.13 -0.15 0.18 -0.07 -0.10 -0.27 0.05 0.14 13 1 -0.13 0.53 0.07 -0.05 0.21 0.02 0.14 -0.63 -0.08 14 1 0.16 -0.07 -0.08 0.18 -0.02 0.14 -0.03 0.01 0.01 15 16 -0.01 -0.01 0.00 0.29 0.24 -0.07 0.00 0.00 0.00 16 8 0.00 0.01 0.00 -0.11 -0.30 -0.01 0.00 0.00 0.00 17 8 0.02 0.01 -0.01 -0.47 -0.18 0.16 0.00 0.00 0.00 18 1 -0.02 0.05 -0.01 0.19 0.09 0.24 0.00 -0.04 -0.01 19 1 -0.18 0.01 0.07 -0.03 0.01 0.25 -0.02 0.01 0.00 34 35 36 A A A Frequencies -- 1271.4415 1301.9209 1322.5890 Red. masses -- 1.3234 1.1477 1.2030 Frc consts -- 1.2605 1.1461 1.2398 IR Inten -- 1.0047 27.1055 23.0236 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.03 0.00 0.00 -0.04 0.00 -0.02 0.02 0.01 2 6 -0.01 -0.03 0.01 -0.03 0.02 0.01 -0.02 0.04 0.01 3 6 -0.04 0.10 0.03 -0.05 -0.03 0.02 0.03 -0.06 -0.02 4 6 0.06 0.07 -0.04 -0.03 -0.04 0.02 0.04 -0.03 -0.02 5 6 0.00 -0.03 0.00 0.03 0.03 -0.02 0.04 0.00 -0.02 6 6 -0.01 -0.02 0.00 0.01 0.00 -0.01 -0.01 -0.06 0.01 7 1 0.11 0.13 -0.01 0.33 0.51 -0.10 -0.11 -0.16 0.02 8 1 0.05 0.05 -0.03 0.13 0.15 -0.06 0.08 0.14 -0.04 9 1 0.60 -0.19 -0.30 0.06 -0.01 -0.03 -0.07 0.05 0.04 10 6 -0.01 -0.03 0.00 -0.03 0.00 0.01 0.02 0.02 0.00 11 6 -0.01 -0.03 0.01 0.00 0.01 -0.01 0.01 -0.01 -0.01 12 1 -0.57 0.11 0.29 0.12 0.00 -0.06 -0.21 0.05 0.11 13 1 -0.03 0.08 0.02 -0.02 0.16 0.01 -0.08 0.23 0.04 14 1 0.10 -0.04 -0.03 -0.15 0.04 0.09 -0.52 0.14 0.33 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.01 0.08 0.01 -0.01 0.09 0.01 -0.12 0.61 -0.01 19 1 -0.05 -0.01 0.00 0.57 -0.16 -0.36 -0.10 0.04 0.07 37 38 39 A A A Frequencies -- 1359.6688 1382.1754 1448.0784 Red. masses -- 1.9047 1.9545 6.5210 Frc consts -- 2.0746 2.2000 8.0565 IR Inten -- 7.2028 14.5199 16.7669 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.07 -0.02 0.01 0.14 -0.01 0.00 0.19 0.00 2 6 0.08 -0.09 -0.04 0.06 -0.01 -0.03 0.18 -0.15 -0.09 3 6 -0.04 0.09 0.03 0.04 -0.09 -0.02 -0.11 0.35 0.06 4 6 0.08 0.06 -0.05 0.07 0.07 -0.03 -0.25 -0.28 0.12 5 6 -0.10 -0.06 0.05 0.05 -0.02 -0.03 0.22 0.06 -0.12 6 6 -0.03 0.07 0.01 -0.04 -0.14 0.02 -0.07 -0.18 0.03 7 1 0.13 0.23 -0.02 0.04 0.17 -0.03 0.06 0.04 0.00 8 1 -0.28 -0.36 0.14 -0.14 -0.09 0.07 -0.29 -0.25 0.14 9 1 -0.21 0.01 0.11 -0.45 0.13 0.22 -0.07 -0.02 0.04 10 6 -0.06 -0.04 0.02 -0.08 -0.02 0.04 0.05 -0.02 -0.03 11 6 0.04 -0.07 -0.01 -0.06 0.05 0.03 0.05 0.01 -0.02 12 1 0.13 -0.09 -0.06 -0.48 0.10 0.25 -0.02 0.05 0.02 13 1 0.08 -0.42 -0.04 -0.09 0.15 0.05 -0.15 0.39 0.08 14 1 -0.27 0.03 0.20 0.29 -0.03 -0.17 -0.22 0.02 0.09 15 16 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.06 0.45 -0.02 -0.01 -0.20 0.02 0.02 -0.12 -0.02 19 1 0.11 -0.07 -0.09 0.24 -0.10 -0.15 -0.22 0.09 0.10 40 41 42 A A A Frequencies -- 1572.7822 1651.1317 1658.8397 Red. masses -- 8.3369 9.6260 9.8552 Frc consts -- 12.1505 15.4617 15.9780 IR Inten -- 140.3380 98.4411 18.0166 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 -0.04 0.05 -0.05 0.00 0.02 0.35 0.24 -0.17 2 6 0.17 0.03 -0.08 -0.03 0.02 0.01 -0.32 -0.13 0.16 3 6 -0.31 -0.25 0.13 0.44 0.10 -0.19 -0.21 -0.05 0.09 4 6 -0.24 0.39 0.09 -0.37 0.26 0.15 -0.06 0.09 0.02 5 6 0.15 -0.09 -0.07 -0.04 0.08 0.02 -0.25 0.26 0.13 6 6 -0.07 0.07 0.03 0.10 -0.12 -0.05 0.20 -0.37 -0.10 7 1 0.15 -0.18 0.13 -0.15 0.14 0.05 0.10 -0.07 -0.04 8 1 -0.09 -0.02 0.04 0.05 0.10 -0.02 0.19 -0.03 -0.10 9 1 -0.21 0.11 0.09 0.11 -0.02 -0.05 -0.09 -0.16 0.03 10 6 0.20 0.14 -0.14 -0.32 -0.12 0.15 0.18 0.06 -0.08 11 6 0.15 -0.25 -0.11 0.25 -0.26 -0.11 0.08 -0.08 -0.03 12 1 -0.22 0.01 0.10 -0.07 0.08 0.02 -0.01 0.18 0.00 13 1 -0.07 0.08 0.03 0.06 0.09 -0.03 0.17 -0.10 -0.09 14 1 0.07 -0.18 0.02 -0.08 -0.16 0.08 0.00 -0.05 0.02 15 16 0.00 -0.03 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 16 8 0.04 0.05 0.02 0.01 0.00 0.01 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 18 1 0.22 0.06 0.05 0.19 0.07 -0.08 0.06 0.02 -0.03 19 1 0.14 0.10 0.06 0.00 -0.18 -0.04 0.00 0.09 0.03 43 44 45 A A A Frequencies -- 1734.2861 2707.7654 2709.9306 Red. masses -- 9.6141 1.0962 1.0939 Frc consts -- 17.0373 4.7356 4.7332 IR Inten -- 48.6633 34.7785 63.6541 Atom AN X Y Z X Y Z X Y Z 1 6 0.36 0.14 -0.18 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.39 -0.07 0.20 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.10 -0.02 -0.05 0.00 0.00 0.00 0.00 -0.01 0.00 4 6 -0.10 0.02 0.05 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.33 -0.25 -0.17 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.28 0.28 0.14 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.02 -0.01 -0.01 -0.07 0.06 0.07 -0.49 0.40 0.53 8 1 -0.02 -0.27 0.01 0.00 0.00 0.00 -0.01 0.01 0.01 9 1 0.04 -0.18 -0.02 0.00 -0.01 0.00 -0.01 -0.05 0.01 10 6 -0.02 -0.01 0.01 0.00 -0.01 -0.01 0.03 -0.07 -0.04 11 6 0.01 -0.02 -0.01 -0.05 -0.05 0.05 0.01 0.01 -0.01 12 1 -0.11 -0.14 0.05 -0.01 -0.05 0.00 0.00 0.00 0.00 13 1 -0.09 -0.25 0.04 0.01 0.00 -0.01 0.00 0.00 0.00 14 1 -0.01 -0.02 0.00 0.03 0.59 -0.14 0.00 -0.09 0.02 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.01 -0.01 0.01 0.59 0.08 -0.49 -0.08 -0.01 0.07 19 1 0.00 -0.02 0.00 0.02 0.08 0.00 0.16 0.52 -0.03 46 47 48 A A A Frequencies -- 2743.8967 2746.8363 2756.4931 Red. masses -- 1.0704 1.0698 1.0720 Frc consts -- 4.7482 4.7557 4.7993 IR Inten -- 62.5927 50.1989 71.8607 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.02 0.01 0.04 -0.03 -0.02 0.02 -0.02 -0.01 2 6 -0.01 -0.02 0.00 0.01 0.02 0.00 -0.01 -0.06 0.01 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 -0.05 0.00 -0.01 -0.05 0.00 0.00 -0.01 0.00 6 6 0.02 0.01 -0.01 0.01 -0.01 0.00 -0.03 -0.01 0.02 7 1 -0.02 0.01 0.02 0.02 -0.01 -0.02 -0.06 0.06 0.07 8 1 0.35 -0.33 -0.17 -0.45 0.43 0.23 -0.25 0.23 0.12 9 1 0.08 0.34 -0.04 -0.08 -0.35 0.04 0.17 0.75 -0.08 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 12 1 0.12 0.67 -0.06 0.11 0.62 -0.06 0.02 0.11 -0.01 13 1 -0.32 -0.09 0.16 -0.06 -0.02 0.03 0.40 0.12 -0.20 14 1 0.00 0.01 0.00 0.00 -0.03 0.01 -0.01 -0.08 0.02 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.04 0.01 -0.03 0.04 0.01 -0.04 0.05 0.01 -0.04 19 1 0.01 0.02 0.00 0.00 0.00 0.00 -0.02 -0.10 0.00 49 50 51 A A A Frequencies -- 2761.2282 2765.5641 2776.0078 Red. masses -- 1.0566 1.0746 1.0549 Frc consts -- 4.7464 4.8425 4.7895 IR Inten -- 225.1502 209.4450 111.9617 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 -0.01 -0.02 0.01 0.01 -0.01 0.01 0.00 2 6 0.00 -0.01 0.00 0.01 0.02 0.00 0.00 0.01 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 -0.01 -0.02 0.00 0.00 -0.01 0.00 6 6 0.01 0.00 -0.01 -0.05 -0.01 0.03 -0.01 0.00 0.00 7 1 0.03 -0.03 -0.04 0.09 -0.09 -0.10 -0.29 0.28 0.33 8 1 -0.13 0.13 0.07 0.22 -0.21 -0.11 0.08 -0.08 -0.04 9 1 0.04 0.19 -0.02 -0.05 -0.25 0.03 -0.04 -0.17 0.02 10 6 0.00 -0.01 0.00 -0.01 -0.01 0.01 0.04 0.04 -0.03 11 6 0.03 -0.05 -0.01 0.01 -0.01 0.00 0.01 -0.01 0.00 12 1 -0.01 -0.04 0.00 0.05 0.30 -0.03 0.01 0.08 -0.01 13 1 -0.18 -0.05 0.09 0.65 0.19 -0.33 0.11 0.03 -0.05 14 1 0.07 0.69 -0.19 0.02 0.21 -0.06 0.02 0.17 -0.05 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.44 -0.10 0.37 -0.13 -0.03 0.11 -0.10 -0.02 0.09 19 1 0.03 0.11 0.00 0.06 0.23 0.00 -0.19 -0.76 0.01 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 16 and mass 31.97207 Atom 16 has atomic number 8 and mass 15.99491 Atom 17 has atomic number 8 and mass 15.99491 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 897.266242612.549163049.09593 X 0.99981 -0.00227 -0.01922 Y 0.00237 0.99999 0.00493 Z 0.01921 -0.00498 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): 2.01138 0.69080 0.59189 1 imaginary frequencies ignored. Zero-point vibrational energy 346300.8 (Joules/Mol) 82.76788 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 95.09 138.09 155.03 227.78 314.07 (Kelvin) 344.24 419.82 437.34 500.73 603.77 628.09 644.93 704.11 803.14 1017.97 1025.38 1075.47 1170.86 1183.21 1230.83 1285.42 1291.80 1360.33 1374.94 1384.94 1418.19 1497.12 1522.25 1591.81 1678.93 1695.70 1718.54 1829.32 1873.17 1902.91 1956.26 1988.64 2083.46 2262.88 2375.61 2386.70 2495.25 3895.87 3898.98 3947.85 3952.08 3965.97 3972.79 3979.02 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= 0.095804 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= 0.092076 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 89.186 38.224 99.481 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 27.868 Vibration 1 0.597 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 1.464 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 0.857636D-44 -44.066697 -101.467319 Total V=0 0.400412D+17 16.602507 38.228684 Vib (Bot) 0.104680D-57 -57.980136 -133.504196 Vib (Bot) 1 0.312211D+01 0.494448 1.138508 Vib (Bot) 2 0.213996D+01 0.330405 0.760786 Vib (Bot) 3 0.190172D+01 0.279147 0.642760 Vib (Bot) 4 0.127766D+01 0.106417 0.245034 Vib (Bot) 5 0.906805D+00 -0.042486 -0.097828 Vib (Bot) 6 0.819803D+00 -0.086291 -0.198692 Vib (Bot) 7 0.654741D+00 -0.183931 -0.423516 Vib (Bot) 8 0.624251D+00 -0.204641 -0.471203 Vib (Bot) 9 0.530814D+00 -0.275058 -0.633344 Vib (Bot) 10 0.418545D+00 -0.378258 -0.870971 Vib (Bot) 11 0.397083D+00 -0.401119 -0.923610 Vib (Bot) 12 0.383114D+00 -0.416672 -0.959424 Vib (Bot) 13 0.338989D+00 -0.469815 -1.081788 Vib (Bot) 14 0.278915D+00 -0.554528 -1.276848 Vib (V=0) 0.488728D+03 2.689068 6.191807 Vib (V=0) 1 0.366189D+01 0.563705 1.297980 Vib (V=0) 2 0.269759D+01 0.430977 0.992360 Vib (V=0) 3 0.246635D+01 0.392055 0.902741 Vib (V=0) 4 0.187202D+01 0.272309 0.627016 Vib (V=0) 5 0.153552D+01 0.186255 0.428867 Vib (V=0) 6 0.146025D+01 0.164427 0.378606 Vib (V=0) 7 0.132382D+01 0.121830 0.280524 Vib (V=0) 8 0.129981D+01 0.113878 0.262215 Vib (V=0) 9 0.122922D+01 0.089630 0.206381 Vib (V=0) 10 0.115206D+01 0.061474 0.141550 Vib (V=0) 11 0.113849D+01 0.056331 0.129707 Vib (V=0) 12 0.112990D+01 0.053041 0.122131 Vib (V=0) 13 0.110408D+01 0.043001 0.099013 Vib (V=0) 14 0.107253D+01 0.030411 0.070023 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.957028D+06 5.980925 13.771588 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000765 0.000000404 0.000001157 2 6 -0.000000952 0.000000075 -0.000001809 3 6 0.000001103 -0.000000830 0.000000411 4 6 -0.000000815 -0.000005598 -0.000005839 5 6 0.000000257 -0.000000184 -0.000000104 6 6 -0.000000086 -0.000000439 -0.000000483 7 1 0.000000397 0.000000348 0.000000053 8 1 -0.000000189 0.000000051 -0.000000454 9 1 -0.000000578 -0.000000012 -0.000001117 10 6 0.000002378 -0.000000504 0.000006002 11 6 -0.000002326 0.000004868 0.000004686 12 1 0.000000434 0.000000008 0.000000980 13 1 0.000000128 -0.000000078 0.000000269 14 1 0.000000094 -0.000001698 0.000000320 15 16 -0.000000849 -0.000005016 -0.000004879 16 8 -0.000001213 0.000008151 -0.000007806 17 8 0.000001311 -0.000000835 0.000000430 18 1 0.000000072 0.000002733 0.000005306 19 1 0.000000069 -0.000001445 0.000002876 ------------------------------------------------------------------- Cartesian Forces: Max 0.000008151 RMS 0.000002654 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000007123 RMS 0.000001785 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 --- -0.02604 0.00278 0.00624 0.00849 0.01078 Eigenvalues --- 0.01306 0.01468 0.01601 0.01881 0.01942 Eigenvalues --- 0.02126 0.02281 0.02338 0.02586 0.02850 Eigenvalues --- 0.03041 0.03100 0.03696 0.04318 0.05045 Eigenvalues --- 0.05546 0.05759 0.06612 0.08300 0.10321 Eigenvalues --- 0.10861 0.10946 0.11088 0.11168 0.13925 Eigenvalues --- 0.14805 0.15017 0.16397 0.23767 0.25918 Eigenvalues --- 0.26159 0.26236 0.27145 0.27328 0.27769 Eigenvalues --- 0.28035 0.32118 0.36391 0.39632 0.42077 Eigenvalues --- 0.44623 0.51089 0.60784 0.63170 0.64074 Eigenvalues --- 0.70798 Eigenvectors required to have negative eigenvalues: R17 R14 D29 D32 D20 1 0.68153 0.47659 -0.26933 -0.23610 0.18789 R21 D17 A22 R19 R9 1 0.15321 0.15111 -0.10611 -0.10362 -0.08535 Angle between quadratic step and forces= 54.68 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00011108 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55917 0.00000 0.00000 0.00000 0.00000 2.55917 R2 2.73634 0.00000 0.00000 -0.00001 -0.00001 2.73633 R3 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R4 2.76110 0.00000 0.00000 -0.00001 -0.00001 2.76110 R5 2.05839 0.00000 0.00000 0.00000 0.00000 2.05839 R6 2.75787 0.00000 0.00000 -0.00002 -0.00002 2.75785 R7 2.59240 0.00000 0.00000 0.00001 0.00001 2.59240 R8 2.75658 0.00000 0.00000 -0.00001 -0.00001 2.75657 R9 2.58989 0.00001 0.00000 0.00003 0.00003 2.58993 R10 2.55901 0.00000 0.00000 0.00001 0.00001 2.55901 R11 2.06101 0.00000 0.00000 0.00000 0.00000 2.06101 R12 2.05540 0.00000 0.00000 0.00000 0.00000 2.05540 R13 2.05049 0.00000 0.00000 0.00000 0.00000 2.05049 R14 4.43917 0.00000 0.00000 0.00005 0.00005 4.43921 R15 2.04580 0.00000 0.00000 0.00000 0.00000 2.04580 R16 2.04805 0.00000 0.00000 0.00000 0.00000 2.04805 R17 3.92622 0.00000 0.00000 -0.00020 -0.00020 3.92602 R18 2.04830 0.00000 0.00000 0.00001 0.00001 2.04830 R19 2.74749 0.00001 0.00000 0.00004 0.00004 2.74753 R20 2.69828 0.00000 0.00000 0.00000 0.00000 2.69828 R21 4.17089 0.00001 0.00000 0.00023 0.00023 4.17112 A1 2.10878 0.00000 0.00000 0.00000 0.00000 2.10878 A2 2.12110 0.00000 0.00000 0.00000 0.00000 2.12109 A3 2.05331 0.00000 0.00000 0.00000 0.00000 2.05331 A4 2.12249 0.00000 0.00000 -0.00001 -0.00001 2.12249 A5 2.11846 0.00000 0.00000 0.00000 0.00000 2.11846 A6 2.04207 0.00000 0.00000 0.00000 0.00000 2.04207 A7 2.05097 0.00000 0.00000 0.00001 0.00001 2.05097 A8 2.10301 0.00000 0.00000 0.00001 0.00001 2.10303 A9 2.12255 0.00000 0.00000 -0.00003 -0.00003 2.12252 A10 2.06224 0.00000 0.00000 0.00000 0.00000 2.06225 A11 2.11016 0.00000 0.00000 -0.00001 -0.00001 2.11016 A12 2.10298 0.00000 0.00000 0.00001 0.00001 2.10299 A13 2.12387 0.00000 0.00000 0.00000 0.00000 2.12387 A14 2.04201 0.00000 0.00000 0.00000 0.00000 2.04202 A15 2.11725 0.00000 0.00000 0.00000 0.00000 2.11725 A16 2.09759 0.00000 0.00000 0.00000 0.00000 2.09759 A17 2.05842 0.00000 0.00000 0.00000 0.00000 2.05843 A18 2.12717 0.00000 0.00000 0.00000 0.00000 2.12717 A19 2.14664 0.00000 0.00000 0.00000 0.00000 2.14664 A20 1.71918 0.00000 0.00000 -0.00015 -0.00015 1.71902 A21 2.12637 0.00000 0.00000 0.00002 0.00002 2.12638 A22 1.50465 0.00000 0.00000 0.00008 0.00008 1.50473 A23 1.94799 0.00000 0.00000 -0.00002 -0.00002 1.94797 A24 1.81115 0.00000 0.00000 0.00008 0.00008 1.81122 A25 2.13124 0.00000 0.00000 -0.00002 -0.00002 2.13122 A26 1.67308 0.00000 0.00000 -0.00003 -0.00003 1.67305 A27 2.16437 0.00000 0.00000 0.00001 0.00001 2.16438 A28 1.72910 0.00000 0.00000 -0.00007 -0.00007 1.72903 A29 1.97823 0.00000 0.00000 0.00000 0.00000 1.97823 A30 1.68583 0.00000 0.00000 0.00005 0.00005 1.68587 A31 1.73567 0.00000 0.00000 -0.00007 -0.00007 1.73560 A32 2.24698 0.00000 0.00000 -0.00001 -0.00001 2.24697 A33 2.12830 0.00000 0.00000 -0.00006 -0.00006 2.12823 A34 1.87628 0.00000 0.00000 -0.00004 -0.00004 1.87624 D1 -0.02011 0.00000 0.00000 -0.00001 -0.00001 -0.02013 D2 -3.14130 0.00000 0.00000 -0.00003 -0.00003 -3.14134 D3 3.12233 0.00000 0.00000 0.00001 0.00001 3.12234 D4 0.00114 0.00000 0.00000 -0.00001 -0.00001 0.00113 D5 0.00489 0.00000 0.00000 -0.00005 -0.00005 0.00484 D6 -3.13476 0.00000 0.00000 -0.00005 -0.00005 -3.13481 D7 -3.13752 0.00000 0.00000 -0.00007 -0.00007 -3.13759 D8 0.00602 0.00000 0.00000 -0.00007 -0.00007 0.00595 D9 0.00994 0.00000 0.00000 0.00010 0.00010 0.01004 D10 3.02977 0.00000 0.00000 0.00005 0.00005 3.02983 D11 3.13199 0.00000 0.00000 0.00012 0.00012 3.13211 D12 -0.13137 0.00000 0.00000 0.00007 0.00007 -0.13130 D13 0.01420 0.00000 0.00000 -0.00012 -0.00012 0.01407 D14 3.02258 0.00000 0.00000 -0.00009 -0.00009 3.02249 D15 -3.00419 0.00000 0.00000 -0.00008 -0.00008 -3.00427 D16 0.00420 0.00000 0.00000 -0.00005 -0.00005 0.00415 D17 2.77213 0.00000 0.00000 0.00013 0.00013 2.77225 D18 -1.92290 0.00000 0.00000 0.00013 0.00013 -1.92277 D19 0.03347 0.00000 0.00000 0.00012 0.00012 0.03359 D20 -0.49631 0.00000 0.00000 0.00008 0.00008 -0.49622 D21 1.09186 0.00000 0.00000 0.00008 0.00008 1.09194 D22 3.04823 0.00000 0.00000 0.00007 0.00007 3.04830 D23 -0.02960 0.00000 0.00000 0.00007 0.00007 -0.02953 D24 3.12313 0.00000 0.00000 0.00009 0.00009 3.12322 D25 -3.03856 0.00000 0.00000 0.00004 0.00004 -3.03852 D26 0.11417 0.00000 0.00000 0.00006 0.00006 0.11423 D27 -2.90381 0.00000 0.00000 0.00001 0.00001 -2.90380 D28 -1.07878 0.00000 0.00000 -0.00010 -0.00010 -1.07889 D29 0.39415 0.00000 0.00000 0.00013 0.00013 0.39428 D30 0.10147 0.00000 0.00000 0.00004 0.00004 0.10151 D31 1.92650 0.00000 0.00000 -0.00007 -0.00007 1.92643 D32 -2.88375 0.00000 0.00000 0.00016 0.00016 -2.88359 D33 0.02041 0.00000 0.00000 0.00002 0.00002 0.02043 D34 -3.12321 0.00000 0.00000 0.00002 0.00002 -3.12319 D35 -3.13280 0.00000 0.00000 0.00000 0.00000 -3.13280 D36 0.00677 0.00000 0.00000 0.00000 0.00000 0.00677 D37 -0.88400 0.00000 0.00000 -0.00014 -0.00014 -0.88413 D38 3.11041 0.00000 0.00000 -0.00012 -0.00012 3.11029 D39 1.25949 0.00000 0.00000 -0.00012 -0.00012 1.25937 D40 -1.02928 0.00000 0.00000 -0.00011 -0.00011 -1.02939 D41 -3.08054 0.00000 0.00000 -0.00012 -0.00012 -3.08066 D42 0.91387 0.00000 0.00000 -0.00010 -0.00010 0.91376 D43 0.98847 0.00000 0.00000 -0.00002 -0.00002 0.98845 D44 -3.13254 0.00000 0.00000 -0.00007 -0.00007 -3.13261 D45 -0.05986 0.00000 0.00000 0.00008 0.00008 -0.05978 D46 -0.54843 0.00000 0.00000 0.00009 0.00009 -0.54834 D47 1.82039 0.00000 0.00000 0.00003 0.00003 1.82042 D48 1.33182 0.00000 0.00000 0.00004 0.00004 1.33185 Item Value Threshold Converged? Maximum Force 0.000007 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000452 0.001800 YES RMS Displacement 0.000111 0.001200 YES Predicted change in Energy=-3.647191D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3543 -DE/DX = 0.0 ! ! R2 R(1,6) 1.448 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0902 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4611 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0893 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4594 -DE/DX = 0.0 ! ! R7 R(3,10) 1.3718 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4587 -DE/DX = 0.0 ! ! R9 R(4,11) 1.3705 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3542 -DE/DX = 0.0 ! ! R11 R(5,12) 1.0906 -DE/DX = 0.0 ! ! R12 R(6,13) 1.0877 -DE/DX = 0.0 ! ! R13 R(7,10) 1.0851 -DE/DX = 0.0 ! ! R14 R(10,15) 2.3491 -DE/DX = 0.0 ! ! R15 R(10,19) 1.0826 -DE/DX = 0.0 ! ! R16 R(11,14) 1.0838 -DE/DX = 0.0 ! ! R17 R(11,16) 2.0777 -DE/DX = 0.0 ! ! R18 R(11,18) 1.0839 -DE/DX = 0.0 ! ! R19 R(15,16) 1.4539 -DE/DX = 0.0 ! ! R20 R(15,17) 1.4279 -DE/DX = 0.0 ! ! R21 R(16,18) 2.2071 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.8244 -DE/DX = 0.0 ! ! A2 A(2,1,8) 121.5298 -DE/DX = 0.0 ! ! A3 A(6,1,8) 117.6458 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.6098 -DE/DX = 0.0 ! ! A5 A(1,2,9) 121.3785 -DE/DX = 0.0 ! ! A6 A(3,2,9) 117.0019 -DE/DX = 0.0 ! ! A7 A(2,3,4) 117.5118 -DE/DX = 0.0 ! ! A8 A(2,3,10) 120.4937 -DE/DX = 0.0 ! ! A9 A(4,3,10) 121.613 -DE/DX = 0.0 ! ! A10 A(3,4,5) 118.1579 -DE/DX = 0.0 ! ! A11 A(3,4,11) 120.9035 -DE/DX = 0.0 ! ! A12 A(5,4,11) 120.492 -DE/DX = 0.0 ! ! A13 A(4,5,6) 121.6888 -DE/DX = 0.0 ! ! A14 A(4,5,12) 116.9987 -DE/DX = 0.0 ! ! A15 A(6,5,12) 121.3093 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.1831 -DE/DX = 0.0 ! ! A17 A(1,6,13) 117.939 -DE/DX = 0.0 ! ! A18 A(5,6,13) 121.8778 -DE/DX = 0.0 ! ! A19 A(3,10,7) 122.9934 -DE/DX = 0.0 ! ! A20 A(3,10,15) 98.5015 -DE/DX = 0.0 ! ! A21 A(3,10,19) 121.8318 -DE/DX = 0.0 ! ! A22 A(7,10,15) 86.2101 -DE/DX = 0.0 ! ! A23 A(7,10,19) 111.6116 -DE/DX = 0.0 ! ! A24 A(15,10,19) 103.7711 -DE/DX = 0.0 ! ! A25 A(4,11,14) 122.1111 -DE/DX = 0.0 ! ! A26 A(4,11,16) 95.8603 -DE/DX = 0.0 ! ! A27 A(4,11,18) 124.0092 -DE/DX = 0.0 ! ! A28 A(14,11,16) 99.0699 -DE/DX = 0.0 ! ! A29 A(14,11,18) 113.344 -DE/DX = 0.0 ! ! A30 A(10,15,16) 96.5908 -DE/DX = 0.0 ! ! A31 A(10,15,17) 99.4466 -DE/DX = 0.0 ! ! A32 A(16,15,17) 128.7422 -DE/DX = 0.0 ! ! A33 A(11,16,15) 121.9424 -DE/DX = 0.0 ! ! A34 A(15,16,18) 107.5028 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -1.1525 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) -179.9835 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) 178.8963 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) 0.0653 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.2804 -DE/DX = 0.0 ! ! D6 D(2,1,6,13) -179.6083 -DE/DX = 0.0 ! ! D7 D(8,1,6,5) -179.7666 -DE/DX = 0.0 ! ! D8 D(8,1,6,13) 0.3448 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.5698 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) 173.5933 -DE/DX = 0.0 ! ! D11 D(9,2,3,4) 179.4497 -DE/DX = 0.0 ! ! D12 D(9,2,3,10) -7.5268 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 0.8134 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) 173.1812 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) -172.1272 -DE/DX = 0.0 ! ! D16 D(10,3,4,11) 0.2407 -DE/DX = 0.0 ! ! D17 D(2,3,10,7) 158.8311 -DE/DX = 0.0 ! ! D18 D(2,3,10,15) -110.174 -DE/DX = 0.0 ! ! D19 D(2,3,10,19) 1.9178 -DE/DX = 0.0 ! ! D20 D(4,3,10,7) -28.4362 -DE/DX = 0.0 ! ! D21 D(4,3,10,15) 62.5588 -DE/DX = 0.0 ! ! D22 D(4,3,10,19) 174.6505 -DE/DX = 0.0 ! ! D23 D(3,4,5,6) -1.696 -DE/DX = 0.0 ! ! D24 D(3,4,5,12) 178.9419 -DE/DX = 0.0 ! ! D25 D(11,4,5,6) -174.0965 -DE/DX = 0.0 ! ! D26 D(11,4,5,12) 6.5414 -DE/DX = 0.0 ! ! D27 D(3,4,11,14) -166.3762 -DE/DX = 0.0 ! ! D28 D(3,4,11,16) -61.8098 -DE/DX = 0.0 ! ! D29 D(3,4,11,18) 22.5833 -DE/DX = 0.0 ! ! D30 D(5,4,11,14) 5.8139 -DE/DX = 0.0 ! ! D31 D(5,4,11,16) 110.3803 -DE/DX = 0.0 ! ! D32 D(5,4,11,18) -165.2267 -DE/DX = 0.0 ! ! D33 D(4,5,6,1) 1.1692 -DE/DX = 0.0 ! ! D34 D(4,5,6,13) -178.9466 -DE/DX = 0.0 ! ! D35 D(12,5,6,1) -179.4961 -DE/DX = 0.0 ! ! D36 D(12,5,6,13) 0.3881 -DE/DX = 0.0 ! ! D37 D(3,10,15,16) -50.6492 -DE/DX = 0.0 ! ! D38 D(3,10,15,17) 178.2135 -DE/DX = 0.0 ! ! D39 D(7,10,15,16) 72.1636 -DE/DX = 0.0 ! ! D40 D(7,10,15,17) -58.9737 -DE/DX = 0.0 ! ! D41 D(19,10,15,16) -176.502 -DE/DX = 0.0 ! ! D42 D(19,10,15,17) 52.3607 -DE/DX = 0.0 ! ! D43 D(4,11,16,15) 56.6352 -DE/DX = 0.0 ! ! D44 D(14,11,16,15) -179.4813 -DE/DX = 0.0 ! ! D45 D(10,15,16,11) -3.4296 -DE/DX = 0.0 ! ! D46 D(10,15,16,18) -31.4227 -DE/DX = 0.0 ! ! D47 D(17,15,16,11) 104.3006 -DE/DX = 0.0 ! ! 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File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 08 16:18:54 2018.