Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 10872. 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 21-Mar-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas1.cc.ic.ac.uk\hz4315\3rd Year\3rd Year Comp Labs\Haaris\Exercise 3\C heletropic\TS\TS\MIN(TS-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 2.83688 -0.73613 0.44979 C 1.79109 -1.41613 -0.07353 C 0.64851 -0.7235 -0.66405 C 0.65391 0.7434 -0.64788 C 1.80263 1.41414 -0.04363 C 2.84287 0.7148 0.46492 H -0.5928 -2.46121 -0.8388 H 3.69804 -1.24969 0.87624 H 1.76964 -2.50582 -0.0867 C -0.47977 -1.40065 -1.03376 C -0.46836 1.43748 -1.00224 H 1.79021 2.504 -0.03424 H 3.70836 1.2122 0.90162 H -1.19343 1.1067 -1.73923 O -1.41004 -0.03115 1.75209 S -1.81006 -0.00369 0.38734 O -3.1168 0.00716 -0.17972 H -1.19733 -1.04981 -1.76924 H -0.57348 2.49413 -0.78372 Add virtual bond connecting atoms S16 and C10 Dist= 4.53D+00. Add virtual bond connecting atoms S16 and C11 Dist= 4.55D+00. Add virtual bond connecting atoms S16 and H14 Dist= 4.68D+00. Add virtual bond connecting atoms S16 and H18 Dist= 4.68D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3528 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.451 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.0896 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4608 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.09 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.467 calculate D2E/DX2 analytically ! ! R7 R(3,10) 1.3668 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.461 calculate D2E/DX2 analytically ! ! R9 R(4,11) 1.3663 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3527 calculate D2E/DX2 analytically ! ! R11 R(5,12) 1.09 calculate D2E/DX2 analytically ! ! R12 R(6,13) 1.0896 calculate D2E/DX2 analytically ! ! R13 R(7,10) 1.0842 calculate D2E/DX2 analytically ! ! R14 R(10,16) 2.396 calculate D2E/DX2 analytically ! ! R15 R(10,18) 1.0858 calculate D2E/DX2 analytically ! ! R16 R(11,14) 1.0855 calculate D2E/DX2 analytically ! ! R17 R(11,16) 2.41 calculate D2E/DX2 analytically ! ! R18 R(11,19) 1.0841 calculate D2E/DX2 analytically ! ! R19 R(14,16) 2.477 calculate D2E/DX2 analytically ! ! R20 R(15,16) 1.4224 calculate D2E/DX2 analytically ! ! R21 R(16,17) 1.4245 calculate D2E/DX2 analytically ! ! R22 R(16,18) 2.474 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.6553 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 121.7011 calculate D2E/DX2 analytically ! ! A3 A(6,1,8) 117.6431 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 121.5147 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 121.4957 calculate D2E/DX2 analytically ! ! A6 A(3,2,9) 116.9838 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 117.8252 calculate D2E/DX2 analytically ! ! A8 A(2,3,10) 121.3386 calculate D2E/DX2 analytically ! ! A9 A(4,3,10) 120.0928 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 117.8083 calculate D2E/DX2 analytically ! ! A11 A(3,4,11) 120.138 calculate D2E/DX2 analytically ! ! A12 A(5,4,11) 121.3227 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 121.5181 calculate D2E/DX2 analytically ! ! A14 A(4,5,12) 116.9782 calculate D2E/DX2 analytically ! ! A15 A(6,5,12) 121.4978 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 120.6551 calculate D2E/DX2 analytically ! ! A17 A(1,6,13) 117.6415 calculate D2E/DX2 analytically ! ! A18 A(5,6,13) 121.7028 calculate D2E/DX2 analytically ! ! A19 A(3,10,7) 121.4678 calculate D2E/DX2 analytically ! ! A20 A(3,10,16) 90.518 calculate D2E/DX2 analytically ! ! A21 A(3,10,18) 124.6577 calculate D2E/DX2 analytically ! ! A22 A(7,10,16) 113.9399 calculate D2E/DX2 analytically ! ! A23 A(7,10,18) 111.6516 calculate D2E/DX2 analytically ! ! A24 A(4,11,14) 124.7466 calculate D2E/DX2 analytically ! ! A25 A(4,11,16) 90.2267 calculate D2E/DX2 analytically ! ! A26 A(4,11,19) 121.4996 calculate D2E/DX2 analytically ! ! A27 A(14,11,19) 111.6595 calculate D2E/DX2 analytically ! ! A28 A(16,11,19) 114.3707 calculate D2E/DX2 analytically ! ! A29 A(10,16,11) 72.3961 calculate D2E/DX2 analytically ! ! A30 A(10,16,14) 67.2905 calculate D2E/DX2 analytically ! ! A31 A(10,16,15) 113.6827 calculate D2E/DX2 analytically ! ! A32 A(10,16,17) 106.1203 calculate D2E/DX2 analytically ! ! A33 A(11,16,15) 114.091 calculate D2E/DX2 analytically ! ! A34 A(11,16,17) 106.0582 calculate D2E/DX2 analytically ! ! A35 A(11,16,18) 67.1924 calculate D2E/DX2 analytically ! ! A36 A(14,16,15) 139.6724 calculate D2E/DX2 analytically ! ! A37 A(14,16,17) 83.2918 calculate D2E/DX2 analytically ! ! A38 A(14,16,18) 51.6489 calculate D2E/DX2 analytically ! ! A39 A(15,16,17) 129.7956 calculate D2E/DX2 analytically ! ! A40 A(15,16,18) 139.3355 calculate D2E/DX2 analytically ! ! A41 A(17,16,18) 83.305 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 1.2698 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,9) -179.6361 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,3) -178.9802 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,9) 0.1139 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 0.0205 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,13) 179.7791 calculate D2E/DX2 analytically ! ! D7 D(8,1,6,5) -179.7394 calculate D2E/DX2 analytically ! ! D8 D(8,1,6,13) 0.0192 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) -1.2829 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,10) -171.4114 calculate D2E/DX2 analytically ! ! D11 D(9,2,3,4) 179.5839 calculate D2E/DX2 analytically ! ! D12 D(9,2,3,10) 9.4553 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) 0.0744 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,11) -170.2606 calculate D2E/DX2 analytically ! ! D15 D(10,3,4,5) 170.3308 calculate D2E/DX2 analytically ! ! D16 D(10,3,4,11) -0.0041 calculate D2E/DX2 analytically ! ! D17 D(2,3,10,7) 4.3171 calculate D2E/DX2 analytically ! ! D18 D(2,3,10,16) 123.0873 calculate D2E/DX2 analytically ! ! D19 D(2,3,10,18) -157.3081 calculate D2E/DX2 analytically ! ! D20 D(4,3,10,7) -165.5905 calculate D2E/DX2 analytically ! ! D21 D(4,3,10,16) -46.8203 calculate D2E/DX2 analytically ! ! D22 D(4,3,10,18) 32.7843 calculate D2E/DX2 analytically ! ! D23 D(3,4,5,6) 1.1779 calculate D2E/DX2 analytically ! ! D24 D(3,4,5,12) -179.6896 calculate D2E/DX2 analytically ! ! D25 D(11,4,5,6) 171.3922 calculate D2E/DX2 analytically ! ! D26 D(11,4,5,12) -9.4753 calculate D2E/DX2 analytically ! ! D27 D(3,4,11,14) -32.2757 calculate D2E/DX2 analytically ! ! D28 D(3,4,11,16) 46.4691 calculate D2E/DX2 analytically ! ! D29 D(3,4,11,19) 165.572 calculate D2E/DX2 analytically ! ! D30 D(5,4,11,14) 157.7352 calculate D2E/DX2 analytically ! ! D31 D(5,4,11,16) -123.5201 calculate D2E/DX2 analytically ! ! D32 D(5,4,11,19) -4.4171 calculate D2E/DX2 analytically ! ! D33 D(4,5,6,1) -1.2603 calculate D2E/DX2 analytically ! ! D34 D(4,5,6,13) 178.9911 calculate D2E/DX2 analytically ! ! D35 D(12,5,6,1) 179.6464 calculate D2E/DX2 analytically ! ! D36 D(12,5,6,13) -0.1022 calculate D2E/DX2 analytically ! ! D37 D(3,10,16,11) 51.2086 calculate D2E/DX2 analytically ! ! D38 D(3,10,16,14) 77.9944 calculate D2E/DX2 analytically ! ! D39 D(3,10,16,15) -57.9664 calculate D2E/DX2 analytically ! ! D40 D(3,10,16,17) 153.3531 calculate D2E/DX2 analytically ! ! D41 D(7,10,16,11) 176.3217 calculate D2E/DX2 analytically ! ! D42 D(7,10,16,14) -156.8924 calculate D2E/DX2 analytically ! ! D43 D(7,10,16,15) 67.1467 calculate D2E/DX2 analytically ! ! D44 D(7,10,16,17) -81.5338 calculate D2E/DX2 analytically ! ! D45 D(4,11,16,10) -51.2037 calculate D2E/DX2 analytically ! ! D46 D(4,11,16,15) 57.4435 calculate D2E/DX2 analytically ! ! D47 D(4,11,16,17) -153.4312 calculate D2E/DX2 analytically ! ! D48 D(4,11,16,18) -78.0657 calculate D2E/DX2 analytically ! ! D49 D(19,11,16,10) -176.3314 calculate D2E/DX2 analytically ! ! D50 D(19,11,16,15) -67.6842 calculate D2E/DX2 analytically ! ! D51 D(19,11,16,17) 81.4411 calculate D2E/DX2 analytically ! ! D52 D(19,11,16,18) 156.8066 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 114 maximum allowed number of steps= 114. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.836880 -0.736125 0.449792 2 6 0 1.791091 -1.416125 -0.073530 3 6 0 0.648507 -0.723496 -0.664049 4 6 0 0.653905 0.743395 -0.647877 5 6 0 1.802631 1.414139 -0.043632 6 6 0 2.842872 0.714795 0.464919 7 1 0 -0.592804 -2.461211 -0.838799 8 1 0 3.698043 -1.249688 0.876241 9 1 0 1.769637 -2.505821 -0.086696 10 6 0 -0.479768 -1.400645 -1.033755 11 6 0 -0.468356 1.437480 -1.002244 12 1 0 1.790212 2.504004 -0.034238 13 1 0 3.708364 1.212201 0.901624 14 1 0 -1.193433 1.106703 -1.739231 15 8 0 -1.410043 -0.031149 1.752089 16 16 0 -1.810064 -0.003694 0.387338 17 8 0 -3.116802 0.007161 -0.179724 18 1 0 -1.197329 -1.049810 -1.769236 19 1 0 -0.573476 2.494126 -0.783716 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.352753 0.000000 3 C 2.455561 1.460803 0.000000 4 C 2.856438 2.507308 1.466990 0.000000 5 C 2.436550 2.830445 2.507270 1.461021 0.000000 6 C 1.451011 2.436594 2.856307 2.455750 1.352704 7 H 4.049583 2.713079 2.142672 3.443869 4.624796 8 H 1.089590 2.136874 3.456739 3.944882 3.396281 9 H 2.135100 1.089987 2.183335 3.480975 3.920335 10 C 3.693596 2.465577 1.366828 2.455814 3.756687 11 C 4.213971 3.756417 2.455927 1.366309 2.465130 12 H 3.439220 3.920326 3.480935 2.183458 1.089976 13 H 2.181653 3.396315 3.944741 3.456943 2.136845 14 H 4.942799 4.248130 2.810407 2.176167 3.456295 15 O 4.497702 3.936788 3.248799 3.258778 3.954080 16 S 4.704726 3.895597 2.769134 2.775060 3.904811 17 O 6.032835 5.111207 3.866003 3.870328 5.118489 18 H 4.614903 3.455468 2.176012 2.810711 4.248354 19 H 4.856603 4.624457 3.443930 2.142423 2.712928 6 7 8 9 10 6 C 0.000000 7 H 4.857012 0.000000 8 H 2.181673 4.777083 0.000000 9 H 3.439256 2.479673 2.494768 0.000000 10 C 4.214386 1.084244 4.596192 2.679208 0.000000 11 C 3.693111 3.904100 5.301741 4.625631 2.838323 12 H 2.135069 5.565918 4.308015 5.010142 4.625811 13 H 1.089587 5.918030 2.462041 4.308030 5.302179 14 H 4.615585 3.728477 6.026592 4.955904 2.700705 15 O 4.505610 3.644967 5.323954 4.428939 3.240657 16 S 4.708722 3.004084 5.668401 4.393132 2.395968 17 O 6.036060 3.591352 7.009768 5.495545 3.108896 18 H 4.942520 1.795332 5.568049 3.708611 1.085777 19 H 4.049264 4.955681 5.917557 5.565562 3.903914 11 12 13 14 15 11 C 0.000000 12 H 2.678738 0.000000 13 H 4.595700 2.494774 0.000000 14 H 1.085495 3.709662 5.568919 0.000000 15 O 3.260367 4.456411 5.335476 3.678443 0.000000 16 S 2.410000 4.407750 5.674146 2.476996 1.422433 17 O 3.120355 5.507647 7.014580 2.709318 2.578060 18 H 2.703015 4.956331 6.026277 2.156725 3.671872 19 H 1.084115 2.479685 4.776804 1.795076 3.675210 16 17 18 19 16 S 0.000000 17 O 1.424514 0.000000 18 H 2.473988 2.707049 0.000000 19 H 3.023181 3.608089 3.730942 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 2.836880 -0.736125 0.449792 2 6 0 1.791091 -1.416125 -0.073530 3 6 0 0.648507 -0.723496 -0.664049 4 6 0 0.653905 0.743395 -0.647877 5 6 0 1.802631 1.414139 -0.043632 6 6 0 2.842872 0.714795 0.464919 7 1 0 -0.592804 -2.461211 -0.838799 8 1 0 3.698043 -1.249688 0.876241 9 1 0 1.769637 -2.505821 -0.086696 10 6 0 -0.479768 -1.400645 -1.033755 11 6 0 -0.468356 1.437480 -1.002244 12 1 0 1.790212 2.504004 -0.034238 13 1 0 3.708364 1.212201 0.901624 14 1 0 -1.193433 1.106703 -1.739231 15 8 0 -1.410043 -0.031149 1.752089 16 16 0 -1.810064 -0.003694 0.387338 17 8 0 -3.116802 0.007161 -0.179724 18 1 0 -1.197329 -1.049810 -1.769236 19 1 0 -0.573476 2.494126 -0.783716 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9746590 0.7022800 0.6576468 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 5.360926365821 -1.391074207848 0.849983245806 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 3.384671689507 -2.676088172712 -0.138952013508 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 1.225500716871 -1.367209263522 -1.254871199774 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 1.235701185716 1.404812994277 -1.224310548753 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 3.406478602692 2.672335673199 -0.082452981587 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 5.372249334959 1.350767233992 0.878569133018 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 -1.120236795678 -4.651014941395 -1.585100841496 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 6.988288687110 -2.361567469668 1.655855065448 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 3.344129707719 -4.735315184803 -0.163832147774 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 -0.906629909771 -2.646835634522 -1.953514289459 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 -0.885064882993 2.716443348496 -1.893967129285 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 3.383009891149 4.731882042707 -0.064700894295 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 7.007792092652 2.290728511816 1.703821983880 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H14 Shell 14 S 6 bf 38 - 38 -2.255261776727 2.091365272585 -3.286670722782 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 O15 Shell 15 SP 6 bf 39 - 42 -2.664595142748 -0.058863427458 3.310967919484 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 S16 Shell 16 SPD 6 bf 43 - 51 -3.420525285257 -0.006981070877 0.731962289902 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 O17 Shell 17 SP 6 bf 52 - 55 -5.889902234710 0.013531663261 -0.339629590464 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 -2.262623748661 -1.983853700147 -3.343371955399 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 -1.083713090602 4.713214888355 -1.481009056918 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 337.5164264438 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) = 0.363086407731E-02 A.U. after 21 cycles NFock= 20 Conv=0.66D-08 -V/T= 1.0001 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=1.45D-02 Max=1.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.93D-03 Max=7.57D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.60D-03 Max=2.57D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.85D-04 Max=4.49D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.95D-05 Max=5.92D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.88D-05 Max=1.39D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.41D-06 Max=5.68D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.67D-06 Max=1.13D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.95D-07 Max=3.03D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 39 RMS=6.95D-08 Max=6.71D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=1.40D-08 Max=1.28D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.50D-09 Max=2.95D-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 -- -1.17794 -1.10886 -1.09308 -1.03207 -0.99882 Alpha occ. eigenvalues -- -0.91174 -0.85760 -0.78178 -0.73636 -0.73061 Alpha occ. eigenvalues -- -0.64129 -0.62063 -0.60255 -0.55271 -0.55234 Alpha occ. eigenvalues -- -0.54180 -0.53773 -0.53232 -0.52065 -0.51065 Alpha occ. eigenvalues -- -0.48248 -0.46643 -0.44272 -0.43355 -0.43043 Alpha occ. eigenvalues -- -0.41481 -0.40152 -0.33050 -0.32947 Alpha virt. eigenvalues -- -0.05263 -0.01500 0.01762 0.02746 0.04315 Alpha virt. eigenvalues -- 0.08164 0.10379 0.12921 0.13315 0.14627 Alpha virt. eigenvalues -- 0.15846 0.17100 0.17731 0.18396 0.19711 Alpha virt. eigenvalues -- 0.19769 0.20263 0.20416 0.20839 0.21371 Alpha virt. eigenvalues -- 0.21488 0.21494 0.22093 0.29318 0.29781 Alpha virt. eigenvalues -- 0.30444 0.30785 0.34161 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17794 -1.10886 -1.09308 -1.03207 -0.99882 1 1 C 1S 0.00840 0.29706 -0.04281 0.38827 0.17196 2 1PX -0.00559 -0.09827 0.01285 -0.03779 -0.07600 3 1PY 0.00159 0.04497 -0.00652 0.06410 -0.11795 4 1PZ -0.00228 -0.04848 0.00687 -0.01980 -0.03860 5 2 C 1S 0.01787 0.32735 -0.04485 0.17536 0.37960 6 1PX -0.00945 -0.01623 0.00047 0.15226 -0.03738 7 1PY 0.00698 0.11585 -0.01514 0.06292 0.00370 8 1PZ -0.00271 -0.00668 0.00185 0.07213 -0.01791 9 3 C 1S 0.05960 0.41265 -0.05817 -0.25104 0.30247 10 1PX -0.02495 0.02810 -0.00114 0.18451 -0.00255 11 1PY 0.00937 0.05735 -0.00545 -0.02599 -0.20469 12 1PZ 0.00337 0.03282 0.00502 0.06807 0.01512 13 4 C 1S 0.05901 0.41250 -0.05881 -0.25053 -0.30341 14 1PX -0.02459 0.02773 -0.00092 0.18456 0.00132 15 1PY -0.00965 -0.05833 0.00494 0.02342 -0.20436 16 1PZ 0.00306 0.03144 0.00502 0.06860 -0.01934 17 5 C 1S 0.01763 0.32725 -0.04531 0.17592 -0.37944 18 1PX -0.00932 -0.01712 0.00078 0.15164 0.03787 19 1PY -0.00686 -0.11552 0.01509 -0.06566 0.00287 20 1PZ -0.00281 -0.00906 0.00221 0.07071 0.01812 21 6 C 1S 0.00837 0.29704 -0.04294 0.38847 -0.17109 22 1PX -0.00556 -0.09864 0.01299 -0.03844 0.07505 23 1PY -0.00152 -0.04315 0.00618 -0.06321 -0.11954 24 1PZ -0.00230 -0.04936 0.00703 -0.02116 0.03607 25 7 H 1S 0.02225 0.06590 -0.01732 -0.10620 0.14112 26 8 H 1S 0.00150 0.08432 -0.01260 0.14437 0.06910 27 9 H 1S 0.00607 0.10024 -0.01420 0.04579 0.17349 28 10 C 1S 0.06558 0.20222 -0.05178 -0.31681 0.30530 29 1PX -0.00764 0.08883 0.00044 -0.05501 0.10071 30 1PY 0.02592 0.06528 -0.01404 -0.07977 -0.00114 31 1PZ 0.01811 0.03181 0.00569 -0.01153 0.03645 32 11 C 1S 0.06404 0.20209 -0.05236 -0.31592 -0.30609 33 1PX -0.00735 0.08825 0.00021 -0.05418 -0.10108 34 1PY -0.02605 -0.06668 0.01395 0.08045 0.00070 35 1PZ 0.01687 0.03033 0.00559 -0.00972 -0.03657 36 12 H 1S 0.00594 0.10021 -0.01441 0.04605 -0.17350 37 13 H 1S 0.00149 0.08432 -0.01264 0.14444 -0.06874 38 14 H 1S 0.03791 0.07055 -0.03741 -0.14266 -0.09346 39 15 O 1S 0.44654 0.01955 0.58750 0.05793 -0.00132 40 1PX -0.09907 0.01861 -0.03077 -0.02511 0.00026 41 1PY 0.00478 0.00005 0.00364 0.00032 -0.01096 42 1PZ -0.24417 -0.00796 -0.18040 -0.00441 -0.00001 43 16 S 1S 0.63468 -0.02808 -0.00763 -0.01938 0.00004 44 1PX -0.15136 0.11666 0.30364 -0.09446 0.00040 45 1PY -0.00347 -0.00049 -0.00722 -0.00043 -0.04615 46 1PZ 0.14254 0.00050 0.36916 0.06884 -0.00162 47 1D 0 0.04258 0.00502 0.07523 0.00317 -0.00007 48 1D+1 0.07586 -0.01503 -0.00945 0.01560 -0.00019 49 1D-1 -0.00248 0.00010 -0.00179 -0.00034 0.00346 50 1D+2 0.05234 -0.01204 -0.04283 0.00723 0.00002 51 1D-2 -0.00153 0.00022 0.00016 -0.00020 -0.00409 52 17 O 1S 0.42902 -0.15266 -0.57077 0.08919 -0.00018 53 1PX 0.22520 -0.04594 -0.17769 0.00912 0.00003 54 1PY -0.00258 0.00053 0.00090 -0.00037 -0.01110 55 1PZ 0.12633 -0.03185 -0.04626 0.03035 -0.00036 56 18 H 1S 0.03843 0.07058 -0.03734 -0.14291 0.09331 57 19 H 1S 0.02152 0.06584 -0.01760 -0.10582 -0.14137 6 7 8 9 10 O O O O O Eigenvalues -- -0.91174 -0.85760 -0.78178 -0.73636 -0.73061 1 1 C 1S -0.28237 0.29463 0.10042 0.24178 -0.03975 2 1PX 0.06543 0.15492 0.10721 0.06578 -0.05711 3 1PY 0.18636 0.11528 0.20163 -0.15063 -0.02692 4 1PZ 0.03504 0.08014 0.05303 0.03263 -0.02390 5 2 C 1S -0.28520 -0.19011 -0.28788 -0.12698 0.04371 6 1PX -0.16673 0.14929 -0.01898 0.25935 0.00343 7 1PY -0.01199 -0.01770 0.19925 0.01055 0.00932 8 1PZ -0.07923 0.08114 -0.01204 0.13358 0.01212 9 3 C 1S 0.13163 -0.19651 0.20860 -0.21035 -0.02398 10 1PX -0.15859 -0.21448 -0.03780 -0.13375 0.03401 11 1PY -0.08560 -0.06751 0.31101 0.12638 0.04030 12 1PZ -0.06206 -0.08659 -0.02856 -0.06155 0.06078 13 4 C 1S -0.13282 -0.19543 0.20837 0.20876 -0.03575 14 1PX 0.15766 -0.21437 -0.04019 0.13712 0.02517 15 1PY -0.08809 0.07174 -0.31018 0.12083 -0.04860 16 1PZ 0.05998 -0.08513 -0.03531 0.06766 0.05515 17 5 C 1S 0.28486 -0.19056 -0.28786 0.12934 0.03560 18 1PX 0.16728 0.14854 -0.02032 -0.25882 0.01866 19 1PY -0.01496 0.01478 -0.19884 0.01461 -0.01048 20 1PZ 0.07922 0.08098 -0.01611 -0.13237 0.01960 21 6 C 1S 0.28337 0.29359 0.10072 -0.24393 -0.02539 22 1PX -0.06361 0.15406 0.10558 -0.07046 -0.05248 23 1PY 0.18733 -0.11888 -0.20339 -0.14756 0.03664 24 1PZ -0.03096 0.07772 0.04877 -0.03713 -0.02103 25 7 H 1S 0.16156 0.13418 -0.18290 0.15768 -0.06423 26 8 H 1S -0.13836 0.18932 0.05195 0.19193 -0.04413 27 9 H 1S -0.11787 -0.07525 -0.24917 -0.06784 0.01292 28 10 C 1S 0.35614 0.27940 -0.17014 0.24253 -0.09081 29 1PX 0.03131 -0.10715 0.06198 -0.20306 -0.06194 30 1PY -0.00112 -0.00877 0.17562 -0.06510 0.05254 31 1PZ 0.00379 -0.05045 0.01554 -0.08874 0.04690 32 11 C 1S -0.35590 0.28045 -0.17004 -0.24836 -0.07462 33 1PX -0.03181 -0.10669 0.06038 0.19899 -0.07312 34 1PY -0.00062 0.01074 -0.17634 -0.07163 -0.04807 35 1PZ -0.00404 -0.05010 0.01147 0.08961 0.03887 36 12 H 1S 0.11775 -0.07545 -0.24922 0.06834 0.00866 37 13 H 1S 0.13890 0.18873 0.05216 -0.19442 -0.03247 38 14 H 1S -0.14498 0.19400 -0.08296 -0.20911 -0.00752 39 15 O 1S -0.00126 -0.05498 -0.00870 -0.01518 -0.49990 40 1PX 0.00026 0.01611 0.00465 -0.00168 -0.06095 41 1PY -0.01691 0.00008 0.00046 -0.03297 0.00665 42 1PZ -0.00041 -0.02177 -0.00350 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0.83420 26 8 H 1S 0.84963 27 9 H 1S 0.84412 28 10 C 1S 1.13242 29 1PX 1.05897 30 1PY 1.13350 31 1PZ 1.08147 32 11 C 1S 1.13236 33 1PX 1.05913 34 1PY 1.13074 35 1PZ 1.08194 36 12 H 1S 0.84422 37 13 H 1S 0.84960 38 14 H 1S 0.82376 39 15 O 1S 1.87446 40 1PX 1.65728 41 1PY 1.62230 42 1PZ 1.47675 43 16 S 1S 1.83209 44 1PX 0.82260 45 1PY 0.75684 46 1PZ 0.81287 47 1D 0 0.10901 48 1D+1 0.21033 49 1D-1 0.05411 50 1D+2 0.06964 51 1D-2 0.04490 52 17 O 1S 1.87404 53 1PX 1.52601 54 1PY 1.63134 55 1PZ 1.62860 56 18 H 1S 0.82339 57 19 H 1S 0.83445 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.124023 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.173771 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.942963 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.944221 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.173362 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.124596 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 S 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 0.834197 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.849632 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.844119 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.406366 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.404165 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.844220 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 S 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 0.849604 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.823764 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.630785 0.000000 0.000000 0.000000 16 S 0.000000 0.000000 0.000000 4.712388 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.659984 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.823391 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 O 0.000000 16 S 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.834449 Mulliken charges: 1 1 C -0.124023 2 C -0.173771 3 C 0.057037 4 C 0.055779 5 C -0.173362 6 C -0.124596 7 H 0.165803 8 H 0.150368 9 H 0.155881 10 C -0.406366 11 C -0.404165 12 H 0.155780 13 H 0.150396 14 H 0.176236 15 O -0.630785 16 S 1.287612 17 O -0.659984 18 H 0.176609 19 H 0.165551 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.026345 2 C -0.017890 3 C 0.057037 4 C 0.055779 5 C -0.017582 6 C 0.025800 10 C -0.063954 11 C -0.062379 15 O -0.630785 16 S 1.287612 17 O -0.659984 APT charges: 1 1 C -0.124023 2 C -0.173771 3 C 0.057037 4 C 0.055779 5 C -0.173362 6 C -0.124596 7 H 0.165803 8 H 0.150368 9 H 0.155881 10 C -0.406366 11 C -0.404165 12 H 0.155780 13 H 0.150396 14 H 0.176236 15 O -0.630785 16 S 1.287612 17 O -0.659984 18 H 0.176609 19 H 0.165551 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.026345 2 C -0.017890 3 C 0.057037 4 C 0.055779 5 C -0.017582 6 C 0.025800 10 C -0.063954 11 C -0.062379 15 O -0.630785 16 S 1.287612 17 O -0.659984 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.2751 Y= 0.0423 Z= -1.9077 Tot= 3.7905 N-N= 3.375164264438D+02 E-N=-6.031419749511D+02 KE=-3.433676400325D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.177937 -0.910489 2 O -1.108861 -1.100789 3 O -1.093082 -0.872771 4 O -1.032073 -1.025033 5 O -0.998825 -1.003590 6 O -0.911744 -0.910746 7 O -0.857604 -0.858696 8 O -0.781779 -0.776738 9 O -0.736355 -0.735606 10 O -0.730611 -0.606478 11 O -0.641290 -0.624147 12 O -0.620628 -0.576887 13 O -0.602551 -0.608057 14 O -0.552710 -0.451857 15 O -0.552335 -0.421044 16 O -0.541796 -0.436283 17 O -0.537727 -0.519488 18 O -0.532317 -0.418772 19 O -0.520646 -0.531137 20 O -0.510647 -0.481327 21 O -0.482478 -0.441444 22 O -0.466430 -0.448573 23 O -0.442716 -0.438091 24 O -0.433553 -0.269502 25 O -0.430429 -0.269717 26 O -0.414814 -0.386523 27 O -0.401515 -0.406990 28 O -0.330501 -0.327718 29 O -0.329472 -0.309890 30 V -0.052626 -0.298487 31 V -0.015004 -0.167077 32 V 0.017624 -0.260387 33 V 0.027455 -0.237511 34 V 0.043155 -0.100380 35 V 0.081641 -0.238679 36 V 0.103791 -0.033748 37 V 0.129207 -0.216023 38 V 0.133155 -0.208802 39 V 0.146265 -0.230047 40 V 0.158464 -0.196499 41 V 0.171000 -0.215567 42 V 0.177310 -0.197578 43 V 0.183962 -0.208570 44 V 0.197111 -0.235332 45 V 0.197688 -0.221225 46 V 0.202629 -0.239868 47 V 0.204156 -0.242307 48 V 0.208395 -0.268418 49 V 0.213713 -0.225382 50 V 0.214885 -0.230090 51 V 0.214937 -0.231175 52 V 0.220930 -0.231277 53 V 0.293182 -0.070518 54 V 0.297814 -0.123981 55 V 0.304445 -0.090650 56 V 0.307852 -0.106257 57 V 0.341615 -0.038293 Total kinetic energy from orbitals=-3.433676400325D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 125.403 -0.532 80.130 31.257 -0.139 56.483 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 0.000000278 -0.000034671 0.000001678 2 6 0.000015111 0.000013827 0.000009329 3 6 -0.000032849 -0.000032662 -0.000011666 4 6 -0.000049533 0.000028168 -0.000016245 5 6 0.000022335 -0.000013033 0.000014902 6 6 -0.000002576 0.000034955 -0.000000567 7 1 0.000000734 0.000006191 -0.000011256 8 1 0.000006026 0.000002078 0.000002838 9 1 -0.000007295 -0.000006728 -0.000004041 10 6 0.002967945 -0.003092467 -0.003120940 11 6 0.002797608 0.002966247 -0.002822508 12 1 -0.000008677 0.000006424 -0.000004471 13 1 0.000006063 -0.000001956 0.000003692 14 1 0.000008880 -0.000008853 0.000001592 15 8 0.000020238 0.000030274 0.000029120 16 16 -0.005706258 0.000092864 0.005902596 17 8 -0.000035858 -0.000006348 0.000045153 18 1 -0.000002801 0.000019585 -0.000005965 19 1 0.000000629 -0.000003896 -0.000013242 ------------------------------------------------------------------- Cartesian Forces: Max 0.005902596 RMS 0.001451746 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003858864 RMS 0.000577423 Search for a saddle point. Step number 1 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.02300 0.00513 0.00589 0.00693 0.00821 Eigenvalues --- 0.00866 0.01056 0.01374 0.01496 0.01604 Eigenvalues --- 0.01727 0.01964 0.02018 0.02226 0.02302 Eigenvalues --- 0.02551 0.02864 0.03013 0.03190 0.03505 Eigenvalues --- 0.03564 0.04260 0.06519 0.07905 0.10196 Eigenvalues --- 0.10356 0.10916 0.11042 0.11054 0.11454 Eigenvalues --- 0.14749 0.14850 0.15962 0.22836 0.23467 Eigenvalues --- 0.25899 0.26183 0.26984 0.27101 0.27502 Eigenvalues --- 0.27975 0.30248 0.36702 0.38641 0.42315 Eigenvalues --- 0.49934 0.52555 0.57357 0.61475 0.64413 Eigenvalues --- 0.70790 Eigenvectors required to have negative eigenvalues: R17 R14 D22 D27 D19 1 0.51667 0.51557 -0.30555 0.30379 -0.24392 D30 R19 R22 A29 A39 1 0.24300 0.12864 0.12738 -0.10378 0.08449 RFO step: Lambda0=1.159062904D-03 Lambda=-2.80015035D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02289539 RMS(Int)= 0.00064446 Iteration 2 RMS(Cart)= 0.00056938 RMS(Int)= 0.00021660 Iteration 3 RMS(Cart)= 0.00000058 RMS(Int)= 0.00021660 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55633 0.00003 0.00000 0.00428 0.00432 2.56065 R2 2.74201 0.00008 0.00000 -0.00597 -0.00589 2.73612 R3 2.05903 0.00000 0.00000 -0.00011 -0.00011 2.05892 R4 2.76052 -0.00001 0.00000 -0.00715 -0.00718 2.75333 R5 2.05978 0.00001 0.00000 -0.00020 -0.00020 2.05958 R6 2.77221 0.00067 0.00000 -0.01484 -0.01507 2.75714 R7 2.58293 0.00032 0.00000 0.01526 0.01514 2.59807 R8 2.76093 0.00000 0.00000 -0.00745 -0.00748 2.75345 R9 2.58195 0.00033 0.00000 0.01599 0.01596 2.59791 R10 2.55624 0.00003 0.00000 0.00435 0.00439 2.56063 R11 2.05976 0.00001 0.00000 -0.00018 -0.00018 2.05958 R12 2.05902 0.00001 0.00000 -0.00009 -0.00009 2.05893 R13 2.04892 -0.00001 0.00000 -0.00015 -0.00015 2.04878 R14 4.52772 0.00386 0.00000 -0.07345 -0.07357 4.45415 R15 2.05182 -0.00006 0.00000 0.00031 0.00043 2.05225 R16 2.05129 -0.00005 0.00000 0.00069 0.00092 2.05221 R17 4.55424 0.00362 0.00000 -0.09903 -0.09925 4.45499 R18 2.04868 -0.00001 0.00000 0.00001 0.00001 2.04869 R19 4.68084 0.00093 0.00000 -0.00335 -0.00316 4.67768 R20 2.68801 0.00003 0.00000 0.00398 0.00398 2.69199 R21 2.69194 0.00001 0.00000 0.00321 0.00321 2.69515 R22 4.67516 0.00100 0.00000 0.00168 0.00185 4.67700 A1 2.10583 0.00006 0.00000 -0.00114 -0.00114 2.10470 A2 2.12409 -0.00002 0.00000 -0.00142 -0.00142 2.12266 A3 2.05326 -0.00003 0.00000 0.00256 0.00256 2.05581 A4 2.12083 0.00000 0.00000 -0.00204 -0.00215 2.11868 A5 2.12050 0.00001 0.00000 -0.00100 -0.00095 2.11955 A6 2.04175 -0.00001 0.00000 0.00301 0.00307 2.04482 A7 2.05644 -0.00006 0.00000 0.00301 0.00313 2.05956 A8 2.11776 0.00001 0.00000 0.00124 0.00166 2.11942 A9 2.09602 0.00008 0.00000 -0.00652 -0.00714 2.08887 A10 2.05614 -0.00006 0.00000 0.00320 0.00326 2.05940 A11 2.09680 0.00009 0.00000 -0.00709 -0.00762 2.08918 A12 2.11748 0.00000 0.00000 0.00147 0.00183 2.11931 A13 2.12089 0.00000 0.00000 -0.00209 -0.00219 2.11870 A14 2.04166 -0.00001 0.00000 0.00308 0.00313 2.04478 A15 2.12054 0.00001 0.00000 -0.00102 -0.00098 2.11956 A16 2.10583 0.00006 0.00000 -0.00110 -0.00109 2.10474 A17 2.05323 -0.00004 0.00000 0.00257 0.00256 2.05580 A18 2.12412 -0.00003 0.00000 -0.00147 -0.00147 2.12264 A19 2.12001 0.00010 0.00000 -0.00587 -0.00584 2.11417 A20 1.57984 0.00067 0.00000 0.01955 0.01978 1.59961 A21 2.17569 0.00009 0.00000 -0.00856 -0.00927 2.16642 A22 1.98863 -0.00017 0.00000 -0.01438 -0.01453 1.97410 A23 1.94869 0.00001 0.00000 0.00169 0.00129 1.94998 A24 2.17724 0.00007 0.00000 -0.00962 -0.01052 2.16672 A25 1.57475 0.00070 0.00000 0.02409 0.02439 1.59914 A26 2.12057 0.00010 0.00000 -0.00619 -0.00622 2.11435 A27 1.94883 -0.00001 0.00000 0.00165 0.00116 1.94998 A28 1.99615 -0.00022 0.00000 -0.02275 -0.02287 1.97328 A29 1.26355 -0.00083 0.00000 0.01975 0.01937 1.28292 A30 1.17444 -0.00046 0.00000 0.01615 0.01644 1.19088 A31 1.98414 0.00005 0.00000 -0.00334 -0.00316 1.98097 A32 1.85215 0.00023 0.00000 0.02345 0.02316 1.87531 A33 1.99126 0.00002 0.00000 -0.01269 -0.01260 1.97866 A34 1.85107 0.00023 0.00000 0.02455 0.02428 1.87534 A35 1.17273 -0.00045 0.00000 0.01800 0.01805 1.19078 A36 2.43774 -0.00019 0.00000 -0.00884 -0.00918 2.42856 A37 1.45372 0.00029 0.00000 0.02558 0.02553 1.47925 A38 0.90144 -0.00008 0.00000 0.01394 0.01473 0.91617 A39 2.26536 -0.00005 0.00000 -0.02673 -0.02677 2.23859 A40 2.43186 -0.00017 0.00000 -0.00071 -0.00082 2.43104 A41 1.45395 0.00029 0.00000 0.02534 0.02526 1.47920 D1 0.02216 -0.00006 0.00000 0.00445 0.00445 0.02661 D2 -3.13524 -0.00006 0.00000 0.00183 0.00183 -3.13341 D3 -3.12379 -0.00002 0.00000 0.00369 0.00369 -3.12010 D4 0.00199 -0.00002 0.00000 0.00107 0.00107 0.00306 D5 0.00036 0.00000 0.00000 -0.00055 -0.00055 -0.00019 D6 3.13774 0.00004 0.00000 -0.00125 -0.00125 3.13649 D7 -3.13704 -0.00004 0.00000 0.00018 0.00019 -3.13686 D8 0.00033 0.00000 0.00000 -0.00051 -0.00051 -0.00018 D9 -0.02239 0.00006 0.00000 -0.00316 -0.00317 -0.02556 D10 -2.99169 -0.00014 0.00000 0.01240 0.01240 -2.97929 D11 3.13433 0.00006 0.00000 -0.00062 -0.00062 3.13370 D12 0.16503 -0.00014 0.00000 0.01493 0.01494 0.17997 D13 0.00130 0.00000 0.00000 -0.00187 -0.00187 -0.00057 D14 -2.97161 -0.00020 0.00000 0.01388 0.01373 -2.95787 D15 2.97283 0.00020 0.00000 -0.01644 -0.01628 2.95656 D16 -0.00007 -0.00001 0.00000 -0.00069 -0.00067 -0.00074 D17 0.07535 0.00000 0.00000 0.02081 0.02082 0.09617 D18 2.14828 0.00029 0.00000 0.01494 0.01490 2.16318 D19 -2.74554 -0.00078 0.00000 0.07181 0.07165 -2.67389 D20 -2.89010 -0.00019 0.00000 0.03577 0.03563 -2.85447 D21 -0.81717 0.00010 0.00000 0.02989 0.02971 -0.78746 D22 0.57219 -0.00097 0.00000 0.08676 0.08646 0.65865 D23 0.02056 -0.00007 0.00000 0.00578 0.00579 0.02635 D24 -3.13617 -0.00006 0.00000 0.00320 0.00321 -3.13296 D25 2.99136 0.00015 0.00000 -0.01104 -0.01106 2.98030 D26 -0.16538 0.00015 0.00000 -0.01361 -0.01363 -0.17901 D27 -0.56332 0.00092 0.00000 -0.09458 -0.09423 -0.65755 D28 0.81104 -0.00003 0.00000 -0.02296 -0.02286 0.78818 D29 2.88978 0.00022 0.00000 -0.03596 -0.03586 2.85392 D30 2.75300 0.00072 0.00000 -0.07840 -0.07817 2.67483 D31 -2.15583 -0.00024 0.00000 -0.00677 -0.00680 -2.16263 D32 -0.07709 0.00002 0.00000 -0.01978 -0.01980 -0.09689 D33 -0.02200 0.00006 0.00000 -0.00464 -0.00463 -0.02663 D34 3.12398 0.00002 0.00000 -0.00392 -0.00392 3.12007 D35 3.13542 0.00006 0.00000 -0.00198 -0.00198 3.13344 D36 -0.00178 0.00002 0.00000 -0.00126 -0.00127 -0.00305 D37 0.89376 -0.00051 0.00000 -0.01723 -0.01733 0.87643 D38 1.36126 -0.00054 0.00000 -0.01683 -0.01714 1.34412 D39 -1.01170 -0.00024 0.00000 -0.01078 -0.01086 -1.02256 D40 2.67652 -0.00051 0.00000 0.00747 0.00767 2.68419 D41 3.07739 -0.00009 0.00000 -0.01784 -0.01798 3.05942 D42 -2.73829 -0.00012 0.00000 -0.01744 -0.01779 -2.75608 D43 1.17193 0.00018 0.00000 -0.01139 -0.01151 1.16042 D44 -1.42303 -0.00009 0.00000 0.00686 0.00703 -1.41601 D45 -0.89367 0.00052 0.00000 0.01706 0.01709 -0.87659 D46 1.00258 0.00028 0.00000 0.02289 0.02276 1.02533 D47 -2.67788 0.00053 0.00000 -0.00613 -0.00643 -2.68431 D48 -1.36250 0.00056 0.00000 0.01806 0.01815 -1.34435 D49 -3.07756 0.00009 0.00000 0.01810 0.01832 -3.05925 D50 -1.18131 -0.00016 0.00000 0.02393 0.02399 -1.15733 D51 1.42142 0.00009 0.00000 -0.00509 -0.00520 1.41622 D52 2.73679 0.00013 0.00000 0.01909 0.01938 2.75617 Item Value Threshold Converged? Maximum Force 0.003859 0.000450 NO RMS Force 0.000577 0.000300 NO Maximum Displacement 0.109492 0.001800 NO RMS Displacement 0.022907 0.001200 NO Predicted change in Energy= 4.654936D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.847575 -0.735138 0.440110 2 6 0 1.796122 -1.415755 -0.076930 3 6 0 0.654811 -0.721607 -0.658669 4 6 0 0.658497 0.737296 -0.640880 5 6 0 1.803072 1.411092 -0.041732 6 6 0 2.851067 0.712637 0.458233 7 1 0 -0.613339 -2.448641 -0.785379 8 1 0 3.711738 -1.250463 0.858135 9 1 0 1.775592 -2.505354 -0.090786 10 6 0 -0.490716 -1.395307 -1.010910 11 6 0 -0.483068 1.425494 -0.977284 12 1 0 1.787840 2.500784 -0.028323 13 1 0 3.717620 1.213146 0.889134 14 1 0 -1.169638 1.120851 -1.761613 15 8 0 -1.428694 -0.012676 1.722469 16 16 0 -1.812879 0.002285 0.350796 17 8 0 -3.129413 0.012291 -0.197581 18 1 0 -1.175486 -1.068156 -1.787740 19 1 0 -0.600633 2.473461 -0.725775 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.355037 0.000000 3 C 2.452695 1.457001 0.000000 4 C 2.851081 2.499572 1.459016 0.000000 5 C 2.435048 2.827075 2.499504 1.457063 0.000000 6 C 1.447892 2.435028 2.850976 2.452758 1.355027 7 H 4.051647 2.715559 2.146371 3.433460 4.614065 8 H 1.089534 2.138049 3.453286 3.939609 3.396564 9 H 2.136508 1.089880 2.181832 3.473512 3.916850 10 C 3.699388 2.470297 1.374838 2.450634 3.751885 11 C 4.215509 3.752072 2.450781 1.374756 2.470202 12 H 3.437099 3.916849 3.473455 2.181864 1.089880 13 H 2.180461 3.396550 3.939512 3.453348 2.138034 14 H 4.942699 4.250678 2.817756 2.178356 3.446626 15 O 4.522485 3.950431 3.242437 3.241025 3.947636 16 S 4.719280 3.901112 2.762704 2.762492 3.900502 17 O 6.057201 5.129793 3.882211 3.882063 5.129361 18 H 4.610774 3.446470 2.178276 2.817524 4.250532 19 H 4.852270 4.614264 3.433526 2.146364 2.715573 6 7 8 9 10 6 C 0.000000 7 H 4.852047 0.000000 8 H 2.180467 4.779442 0.000000 9 H 3.437082 2.488507 2.494768 0.000000 10 C 4.215367 1.084165 4.601623 2.686072 0.000000 11 C 3.699369 3.881073 5.303387 4.619415 2.821012 12 H 2.136506 5.552981 4.308021 5.006542 4.619179 13 H 1.089540 5.913534 2.463811 4.308011 5.303233 14 H 4.610903 3.742162 6.026113 4.961391 2.712109 15 O 4.521142 3.589990 5.357540 4.446210 3.203565 16 S 4.718955 2.955812 5.687545 4.400042 2.357036 17 O 6.056957 3.568238 7.036365 5.514437 3.099283 18 H 4.942545 1.796239 5.560473 3.695139 1.086003 19 H 4.051741 4.922479 5.913791 5.553220 3.880817 11 12 13 14 15 11 C 0.000000 12 H 2.685851 0.000000 13 H 4.601563 2.494752 0.000000 14 H 1.085983 3.695293 5.560599 0.000000 15 O 3.201751 4.441716 5.355523 3.672985 0.000000 16 S 2.357482 4.399023 5.687039 2.475322 1.424539 17 O 3.099714 5.513676 7.035969 2.741500 2.565085 18 H 2.711932 4.961268 6.025984 2.189170 3.674196 19 H 1.084118 2.488371 4.779501 1.796185 3.586148 16 17 18 19 16 S 0.000000 17 O 1.426212 0.000000 18 H 2.474964 2.741131 0.000000 19 H 2.955547 3.568064 3.741828 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 2.854029 -0.723124 0.444964 2 6 0 1.802264 -1.413586 -0.058203 3 6 0 0.656431 -0.730535 -0.644172 4 6 0 0.656027 0.728480 -0.646043 5 6 0 1.801293 1.413488 -0.061098 6 6 0 2.853466 0.724767 0.443578 7 1 0 -0.607326 -2.462660 -0.741998 8 1 0 3.721489 -1.230350 0.866056 9 1 0 1.784786 -2.503325 -0.057297 10 6 0 -0.488704 -1.412122 -0.982231 11 6 0 -0.488965 1.408887 -0.986621 12 1 0 1.783008 2.503214 -0.062293 13 1 0 3.720469 1.233460 0.863857 14 1 0 -1.178101 1.091782 -1.763727 15 8 0 -1.418611 0.004589 1.736414 16 16 0 -1.808859 -0.000011 0.366379 17 8 0 -3.127813 -0.001078 -0.176244 18 1 0 -1.177812 -1.097386 -1.760354 19 1 0 -0.608417 2.459814 -0.748725 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0130958 0.7017436 0.6547481 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 337.8355720735 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: "\\icnas1.cc.ic.ac.uk\hz4315\3rd Year\3rd Year Comp Labs\Haaris\Exercise 3\Cheletropic\TS\TS\MIN(TS-PM6).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999972 0.007469 -0.000311 -0.000921 Ang= 0.86 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.397547451996E-02 A.U. after 17 cycles NFock= 16 Conv=0.44D-08 -V/T= 1.0001 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 0.000278731 0.000589907 0.000121446 2 6 -0.000509579 0.000022380 -0.000428263 3 6 0.001460591 0.001158405 0.000659935 4 6 0.001551058 -0.001176567 0.000639255 5 6 -0.000521206 -0.000013560 -0.000454145 6 6 0.000280636 -0.000595043 0.000110525 7 1 0.000046334 -0.000030446 -0.000037010 8 1 -0.000014137 0.000008167 0.000008989 9 1 -0.000007098 0.000010700 0.000008939 10 6 -0.002141906 -0.000157972 0.000532585 11 6 -0.002257370 0.000116509 0.000597932 12 1 -0.000006172 -0.000010056 0.000008989 13 1 -0.000015264 -0.000008480 0.000009396 14 1 0.000206236 0.000077198 -0.000311402 15 8 -0.000104306 -0.000032163 -0.000170320 16 16 0.001321185 0.000065772 -0.000954575 17 8 0.000178853 -0.000014692 0.000014607 18 1 0.000181056 -0.000072671 -0.000295308 19 1 0.000072358 0.000062612 -0.000061577 ------------------------------------------------------------------- Cartesian Forces: Max 0.002257370 RMS 0.000639401 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001438111 RMS 0.000264605 Search for a saddle point. Step number 2 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.03268 0.00516 0.00589 0.00693 0.00821 Eigenvalues --- 0.00868 0.01056 0.01373 0.01594 0.01610 Eigenvalues --- 0.01728 0.01963 0.02038 0.02226 0.02302 Eigenvalues --- 0.02550 0.02864 0.03013 0.03183 0.03504 Eigenvalues --- 0.03584 0.04306 0.06511 0.07891 0.10181 Eigenvalues --- 0.10356 0.10915 0.11042 0.11054 0.11449 Eigenvalues --- 0.14749 0.14848 0.15957 0.22828 0.23458 Eigenvalues --- 0.25897 0.26182 0.26978 0.27099 0.27501 Eigenvalues --- 0.27975 0.30235 0.36590 0.38640 0.42312 Eigenvalues --- 0.49934 0.52551 0.57353 0.61344 0.64412 Eigenvalues --- 0.70785 Eigenvectors required to have negative eigenvalues: R17 R14 D27 D22 D30 1 -0.52493 -0.51850 -0.30112 0.29994 -0.24782 D19 R19 R22 A29 R7 1 0.24660 -0.11510 -0.11342 0.10685 0.08450 RFO step: Lambda0=9.365140448D-05 Lambda=-2.92108229D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00495416 RMS(Int)= 0.00002634 Iteration 2 RMS(Cart)= 0.00002731 RMS(Int)= 0.00000991 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000991 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56065 0.00030 0.00000 -0.00032 -0.00032 2.56033 R2 2.73612 -0.00050 0.00000 0.00025 0.00025 2.73637 R3 2.05892 -0.00001 0.00000 0.00000 0.00000 2.05892 R4 2.75333 -0.00038 0.00000 0.00072 0.00072 2.75405 R5 2.05958 -0.00001 0.00000 0.00003 0.00003 2.05961 R6 2.75714 -0.00070 0.00000 0.00194 0.00192 2.75907 R7 2.59807 0.00139 0.00000 -0.00133 -0.00133 2.59673 R8 2.75345 -0.00039 0.00000 0.00062 0.00062 2.75407 R9 2.59791 0.00144 0.00000 -0.00125 -0.00125 2.59666 R10 2.56063 0.00030 0.00000 -0.00031 -0.00031 2.56033 R11 2.05958 -0.00001 0.00000 0.00003 0.00003 2.05960 R12 2.05893 -0.00001 0.00000 -0.00001 -0.00001 2.05892 R13 2.04878 0.00002 0.00000 -0.00033 -0.00033 2.04844 R14 4.45415 -0.00084 0.00000 0.02426 0.02426 4.47841 R15 2.05225 0.00004 0.00000 -0.00024 -0.00023 2.05202 R16 2.05221 0.00003 0.00000 -0.00024 -0.00023 2.05198 R17 4.45499 -0.00085 0.00000 0.02467 0.02467 4.47966 R18 2.04869 0.00004 0.00000 -0.00025 -0.00025 2.04844 R19 4.67768 -0.00004 0.00000 0.00949 0.00949 4.68717 R20 2.69199 -0.00019 0.00000 -0.00138 -0.00138 2.69061 R21 2.69515 -0.00017 0.00000 -0.00111 -0.00111 2.69404 R22 4.67700 -0.00004 0.00000 0.00998 0.00999 4.68699 A1 2.10470 -0.00010 0.00000 0.00008 0.00008 2.10477 A2 2.12266 0.00005 0.00000 0.00009 0.00009 2.12276 A3 2.05581 0.00005 0.00000 -0.00017 -0.00017 2.05564 A4 2.11868 0.00001 0.00000 0.00046 0.00046 2.11913 A5 2.11955 0.00000 0.00000 -0.00008 -0.00008 2.11947 A6 2.04482 -0.00001 0.00000 -0.00037 -0.00037 2.04445 A7 2.05956 0.00008 0.00000 -0.00057 -0.00056 2.05900 A8 2.11942 -0.00002 0.00000 -0.00110 -0.00109 2.11833 A9 2.08887 -0.00006 0.00000 0.00274 0.00271 2.09159 A10 2.05940 0.00010 0.00000 -0.00041 -0.00041 2.05899 A11 2.08918 -0.00008 0.00000 0.00246 0.00243 2.09161 A12 2.11931 -0.00002 0.00000 -0.00100 -0.00099 2.11832 A13 2.11870 0.00001 0.00000 0.00044 0.00043 2.11914 A14 2.04478 -0.00001 0.00000 -0.00034 -0.00034 2.04445 A15 2.11956 0.00000 0.00000 -0.00009 -0.00009 2.11947 A16 2.10474 -0.00010 0.00000 0.00004 0.00004 2.10477 A17 2.05580 0.00005 0.00000 -0.00015 -0.00015 2.05564 A18 2.12264 0.00005 0.00000 0.00012 0.00012 2.12276 A19 2.11417 -0.00002 0.00000 0.00121 0.00122 2.11539 A20 1.59961 -0.00021 0.00000 -0.00612 -0.00611 1.59350 A21 2.16642 -0.00021 0.00000 0.00054 0.00051 2.16693 A22 1.97410 0.00015 0.00000 0.00447 0.00446 1.97856 A23 1.94998 0.00012 0.00000 0.00109 0.00108 1.95105 A24 2.16672 -0.00022 0.00000 0.00032 0.00029 2.16701 A25 1.59914 -0.00020 0.00000 -0.00585 -0.00584 1.59330 A26 2.11435 -0.00003 0.00000 0.00104 0.00104 2.11540 A27 1.94998 0.00013 0.00000 0.00109 0.00108 1.95107 A28 1.97328 0.00018 0.00000 0.00572 0.00571 1.97899 A29 1.28292 0.00039 0.00000 -0.00473 -0.00474 1.27818 A30 1.19088 0.00018 0.00000 -0.00508 -0.00507 1.18581 A31 1.98097 0.00000 0.00000 0.00195 0.00195 1.98293 A32 1.87531 -0.00015 0.00000 -0.00758 -0.00760 1.86772 A33 1.97866 0.00003 0.00000 0.00511 0.00510 1.98377 A34 1.87534 -0.00014 0.00000 -0.00752 -0.00754 1.86780 A35 1.19078 0.00018 0.00000 -0.00505 -0.00504 1.18573 A36 2.42856 0.00007 0.00000 0.00378 0.00377 2.43233 A37 1.47925 -0.00009 0.00000 -0.00717 -0.00719 1.47206 A38 0.91617 0.00003 0.00000 -0.00449 -0.00446 0.91171 A39 2.23859 0.00002 0.00000 0.00677 0.00677 2.24536 A40 2.43104 0.00004 0.00000 0.00047 0.00047 2.43151 A41 1.47920 -0.00010 0.00000 -0.00720 -0.00721 1.47199 D1 0.02661 0.00000 0.00000 -0.00067 -0.00067 0.02594 D2 -3.13341 0.00001 0.00000 -0.00006 -0.00006 -3.13347 D3 -3.12010 -0.00001 0.00000 -0.00064 -0.00064 -3.12074 D4 0.00306 0.00000 0.00000 -0.00004 -0.00004 0.00303 D5 -0.00019 0.00000 0.00000 0.00023 0.00023 0.00003 D6 3.13649 -0.00001 0.00000 0.00023 0.00023 3.13672 D7 -3.13686 0.00001 0.00000 0.00020 0.00020 -3.13666 D8 -0.00018 0.00000 0.00000 0.00021 0.00021 0.00003 D9 -0.02556 -0.00001 0.00000 0.00020 0.00020 -0.02536 D10 -2.97929 0.00001 0.00000 -0.00663 -0.00662 -2.98592 D11 3.13370 -0.00002 0.00000 -0.00038 -0.00038 3.13332 D12 0.17997 0.00000 0.00000 -0.00721 -0.00721 0.17276 D13 -0.00057 0.00000 0.00000 0.00068 0.00068 0.00011 D14 -2.95787 0.00002 0.00000 -0.00547 -0.00548 -2.96335 D15 2.95656 -0.00001 0.00000 0.00697 0.00698 2.96354 D16 -0.00074 0.00001 0.00000 0.00082 0.00082 0.00008 D17 0.09617 0.00001 0.00000 -0.00205 -0.00205 0.09412 D18 2.16318 0.00004 0.00000 -0.00045 -0.00045 2.16273 D19 -2.67389 0.00035 0.00000 -0.01198 -0.01198 -2.68588 D20 -2.85447 0.00001 0.00000 -0.00864 -0.00865 -2.86312 D21 -0.78746 0.00004 0.00000 -0.00704 -0.00705 -0.79451 D22 0.65865 0.00035 0.00000 -0.01857 -0.01858 0.64007 D23 0.02635 0.00000 0.00000 -0.00115 -0.00114 0.02520 D24 -3.13296 0.00001 0.00000 -0.00052 -0.00052 -3.13348 D25 2.98030 -0.00002 0.00000 0.00550 0.00550 2.98580 D26 -0.17901 -0.00001 0.00000 0.00613 0.00612 -0.17289 D27 -0.65755 -0.00037 0.00000 0.01780 0.01781 -0.63973 D28 0.78818 -0.00004 0.00000 0.00593 0.00594 0.79412 D29 2.85392 0.00002 0.00000 0.00918 0.00918 2.86310 D30 2.67483 -0.00036 0.00000 0.01135 0.01136 2.68618 D31 -2.16263 -0.00004 0.00000 -0.00052 -0.00052 -2.16315 D32 -0.09689 0.00002 0.00000 0.00273 0.00273 -0.09417 D33 -0.02663 0.00000 0.00000 0.00070 0.00070 -0.02593 D34 3.12007 0.00001 0.00000 0.00069 0.00069 3.12076 D35 3.13344 -0.00001 0.00000 0.00005 0.00005 3.13349 D36 -0.00305 0.00000 0.00000 0.00004 0.00004 -0.00301 D37 0.87643 0.00018 0.00000 0.00394 0.00393 0.88036 D38 1.34412 0.00012 0.00000 0.00314 0.00313 1.34725 D39 -1.02256 0.00000 0.00000 0.00032 0.00032 -1.02224 D40 2.68419 0.00016 0.00000 -0.00359 -0.00357 2.68062 D41 3.05942 0.00009 0.00000 0.00350 0.00348 3.06290 D42 -2.75608 0.00003 0.00000 0.00270 0.00269 -2.75339 D43 1.16042 -0.00008 0.00000 -0.00011 -0.00012 1.16030 D44 -1.41601 0.00007 0.00000 -0.00403 -0.00401 -1.42002 D45 -0.87659 -0.00017 0.00000 -0.00376 -0.00375 -0.88033 D46 1.02533 -0.00004 0.00000 -0.00413 -0.00414 1.02119 D47 -2.68431 -0.00014 0.00000 0.00384 0.00382 -2.68049 D48 -1.34435 -0.00012 0.00000 -0.00293 -0.00293 -1.34728 D49 -3.05925 -0.00009 0.00000 -0.00368 -0.00366 -3.06291 D50 -1.15733 0.00005 0.00000 -0.00406 -0.00406 -1.16138 D51 1.41622 -0.00006 0.00000 0.00392 0.00390 1.42012 D52 2.75617 -0.00003 0.00000 -0.00286 -0.00285 2.75333 Item Value Threshold Converged? Maximum Force 0.001438 0.000450 NO RMS Force 0.000265 0.000300 YES Maximum Displacement 0.023063 0.001800 NO RMS Displacement 0.004955 0.001200 NO Predicted change in Energy= 3.234227D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.846453 -0.735049 0.441043 2 6 0 1.795000 -1.415584 -0.075664 3 6 0 0.652976 -0.721844 -0.657441 4 6 0 0.656940 0.738079 -0.639838 5 6 0 1.802755 1.411373 -0.041697 6 6 0 2.850433 0.712866 0.458423 7 1 0 -0.607630 -2.453284 -0.797582 8 1 0 3.710491 -1.250287 0.859437 9 1 0 1.774283 -2.505204 -0.088938 10 6 0 -0.488262 -1.398200 -1.015710 11 6 0 -0.480566 1.429073 -0.981516 12 1 0 1.788031 2.501093 -0.028826 13 1 0 3.717275 1.213155 0.888980 14 1 0 -1.172374 1.118429 -1.758688 15 8 0 -1.431074 -0.016619 1.731845 16 16 0 -1.815081 0.002061 0.360927 17 8 0 -3.127341 0.012176 -0.196092 18 1 0 -1.178056 -1.065210 -1.785410 19 1 0 -0.594184 2.479218 -0.737979 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354869 0.000000 3 C 2.453198 1.457380 0.000000 4 C 2.851733 2.500348 1.460034 0.000000 5 C 2.435051 2.827172 2.500348 1.457390 0.000000 6 C 1.448025 2.435054 2.851729 2.453206 1.354866 7 H 4.051817 2.714888 2.146312 3.436397 4.617022 8 H 1.089534 2.137953 3.453775 3.940253 3.396459 9 H 2.136323 1.089897 2.181948 3.474310 3.916964 10 C 3.698949 2.469266 1.374132 2.452846 3.753819 11 C 4.216178 3.753777 2.452832 1.374095 2.469236 12 H 3.437099 3.916964 3.474310 2.181953 1.089896 13 H 2.180476 3.396461 3.940249 3.453785 2.137952 14 H 4.942183 4.249600 2.816248 2.177816 3.447501 15 O 4.525434 3.953700 3.247968 3.248731 3.955030 16 S 4.720133 3.902949 2.766300 2.766612 3.903460 17 O 6.053966 5.126641 3.878457 3.878741 5.127127 18 H 4.611158 3.447471 2.177819 2.816274 4.249615 19 H 4.853822 4.616963 3.436378 2.146277 2.714851 6 7 8 9 10 6 C 0.000000 7 H 4.853891 0.000000 8 H 2.180477 4.779026 0.000000 9 H 3.437102 2.485635 2.494620 0.000000 10 C 4.216224 1.083989 4.600824 2.683929 0.000000 11 C 3.698910 3.888788 5.304059 4.621642 2.827490 12 H 2.136320 5.556621 4.307867 5.006676 4.621681 13 H 1.089534 5.915410 2.463628 4.307868 5.304107 14 H 4.611186 3.741630 6.025592 4.959996 2.711723 15 O 4.526041 3.607409 5.358985 4.447765 3.216631 16 S 4.720357 2.971330 5.687603 4.401396 2.369875 17 O 6.054184 3.576203 7.033058 5.511316 3.102527 18 H 4.942172 1.796647 5.561238 3.697013 1.085881 19 H 4.051760 4.932881 5.915333 5.556559 3.888794 11 12 13 14 15 11 C 0.000000 12 H 2.683911 0.000000 13 H 4.600788 2.494621 0.000000 14 H 1.085861 3.697050 5.561276 0.000000 15 O 3.218046 4.449885 5.359875 3.679549 0.000000 16 S 2.370537 4.402213 5.687930 2.480346 1.423808 17 O 3.103209 5.512129 7.033385 2.736311 2.568092 18 H 2.711860 4.960018 6.025577 2.183809 3.678946 19 H 1.083985 2.485624 4.778974 1.796635 3.609657 16 17 18 19 16 S 0.000000 17 O 1.425622 0.000000 18 H 2.480248 2.736129 0.000000 19 H 2.972287 3.577265 3.741789 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 2.852472 -0.724695 0.446391 2 6 0 1.801263 -1.413639 -0.059559 3 6 0 0.655844 -0.729360 -0.645848 4 6 0 0.656188 0.730674 -0.644763 5 6 0 1.802008 1.413532 -0.057576 6 6 0 2.852861 0.723330 0.447388 7 1 0 -0.600801 -2.465397 -0.762774 8 1 0 3.718992 -1.233021 0.868092 9 1 0 1.783247 -2.503386 -0.060453 10 6 0 -0.484708 -1.412555 -0.993159 11 6 0 -0.484022 1.414934 -0.990953 12 1 0 1.784582 2.503289 -0.056983 13 1 0 3.719668 1.230607 0.869763 14 1 0 -1.177261 1.093802 -1.762567 15 8 0 -1.423148 -0.002325 1.741306 16 16 0 -1.811110 -0.000107 0.371376 17 8 0 -3.124975 0.000450 -0.181938 18 1 0 -1.177530 -1.090006 -1.764584 19 1 0 -0.599584 2.467482 -0.758978 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0035589 0.7009858 0.6546216 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 337.6855073466 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: "\\icnas1.cc.ic.ac.uk\hz4315\3rd Year\3rd Year Comp Labs\Haaris\Exercise 3\Cheletropic\TS\TS\MIN(TS-PM6).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001228 0.000401 0.000110 Ang= -0.15 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) = 0.400062409182E-02 A.U. after 16 cycles NFock= 15 Conv=0.28D-08 -V/T= 1.0001 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 -0.000046213 -0.000100287 -0.000018208 2 6 0.000089851 -0.000009793 0.000075127 3 6 -0.000245109 -0.000202366 -0.000107822 4 6 -0.000238977 0.000197533 -0.000096746 5 6 0.000089852 0.000007752 0.000077482 6 6 -0.000044660 0.000101145 -0.000015942 7 1 -0.000013240 0.000009252 0.000009736 8 1 0.000002824 -0.000001141 -0.000001367 9 1 0.000000840 -0.000001687 -0.000001735 10 6 0.000404680 -0.000009507 -0.000139215 11 6 0.000398715 0.000016726 -0.000136621 12 1 0.000000877 0.000001627 -0.000001597 13 1 0.000002735 0.000001044 -0.000001530 14 1 -0.000048380 -0.000020304 0.000064782 15 8 0.000027964 0.000009768 0.000025268 16 16 -0.000282894 -0.000012116 0.000187591 17 8 -0.000037426 0.000005065 0.000003558 18 1 -0.000044598 0.000017625 0.000065623 19 1 -0.000016841 -0.000010335 0.000011616 ------------------------------------------------------------------- Cartesian Forces: Max 0.000404680 RMS 0.000115853 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000222819 RMS 0.000047106 Search for a saddle point. Step number 3 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 ITU= 0 0 0 Eigenvalues --- -0.04065 0.00519 0.00590 0.00698 0.00828 Eigenvalues --- 0.00867 0.01056 0.01375 0.01584 0.01607 Eigenvalues --- 0.01736 0.01963 0.02125 0.02226 0.02304 Eigenvalues --- 0.02551 0.02864 0.03021 0.03199 0.03505 Eigenvalues --- 0.03601 0.04344 0.06514 0.07897 0.10219 Eigenvalues --- 0.10356 0.10915 0.11042 0.11054 0.11451 Eigenvalues --- 0.14749 0.14849 0.15960 0.22830 0.23460 Eigenvalues --- 0.25897 0.26182 0.26979 0.27100 0.27501 Eigenvalues --- 0.27975 0.30235 0.36582 0.38640 0.42312 Eigenvalues --- 0.49934 0.52550 0.57355 0.61326 0.64412 Eigenvalues --- 0.70785 Eigenvectors required to have negative eigenvalues: R17 R14 D22 D27 D19 1 -0.52603 -0.52434 0.29796 -0.29773 0.24572 D30 R22 R19 A29 R7 1 -0.24551 -0.11089 -0.11058 0.10992 0.09143 RFO step: Lambda0=3.124261145D-06 Lambda=-9.83282007D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00088454 RMS(Int)= 0.00000078 Iteration 2 RMS(Cart)= 0.00000079 RMS(Int)= 0.00000031 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56033 -0.00005 0.00000 0.00008 0.00008 2.56041 R2 2.73637 0.00009 0.00000 -0.00008 -0.00008 2.73629 R3 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R4 2.75405 0.00007 0.00000 -0.00014 -0.00014 2.75391 R5 2.05961 0.00000 0.00000 -0.00001 -0.00001 2.05960 R6 2.75907 0.00013 0.00000 -0.00035 -0.00035 2.75871 R7 2.59673 -0.00022 0.00000 0.00029 0.00029 2.59702 R8 2.75407 0.00007 0.00000 -0.00015 -0.00015 2.75391 R9 2.59666 -0.00021 0.00000 0.00035 0.00035 2.59701 R10 2.56033 -0.00005 0.00000 0.00008 0.00008 2.56041 R11 2.05960 0.00000 0.00000 -0.00001 -0.00001 2.05960 R12 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R13 2.04844 -0.00001 0.00000 0.00003 0.00003 2.04847 R14 4.47841 0.00019 0.00000 -0.00349 -0.00349 4.47493 R15 2.05202 0.00000 0.00000 0.00002 0.00002 2.05204 R16 2.05198 0.00000 0.00000 0.00005 0.00005 2.05203 R17 4.47966 0.00018 0.00000 -0.00463 -0.00463 4.47503 R18 2.04844 -0.00001 0.00000 0.00003 0.00003 2.04847 R19 4.68717 0.00000 0.00000 -0.00186 -0.00186 4.68532 R20 2.69061 0.00003 0.00000 0.00023 0.00023 2.69084 R21 2.69404 0.00003 0.00000 0.00017 0.00017 2.69420 R22 4.68699 0.00000 0.00000 -0.00169 -0.00169 4.68530 A1 2.10477 0.00002 0.00000 -0.00001 -0.00001 2.10477 A2 2.12276 -0.00001 0.00000 -0.00003 -0.00003 2.12273 A3 2.05564 -0.00001 0.00000 0.00003 0.00003 2.05568 A4 2.11913 0.00000 0.00000 -0.00009 -0.00009 2.11904 A5 2.11947 0.00000 0.00000 0.00002 0.00002 2.11949 A6 2.04445 0.00000 0.00000 0.00007 0.00007 2.04452 A7 2.05900 -0.00002 0.00000 0.00009 0.00009 2.05910 A8 2.11833 0.00001 0.00000 0.00018 0.00018 2.11851 A9 2.09159 0.00001 0.00000 -0.00043 -0.00043 2.09116 A10 2.05899 -0.00002 0.00000 0.00010 0.00010 2.05909 A11 2.09161 0.00001 0.00000 -0.00044 -0.00044 2.09117 A12 2.11832 0.00001 0.00000 0.00018 0.00018 2.11851 A13 2.11914 0.00000 0.00000 -0.00009 -0.00009 2.11905 A14 2.04445 0.00000 0.00000 0.00008 0.00008 2.04452 A15 2.11947 0.00000 0.00000 0.00001 0.00001 2.11949 A16 2.10477 0.00002 0.00000 -0.00001 -0.00001 2.10477 A17 2.05564 -0.00001 0.00000 0.00003 0.00003 2.05568 A18 2.12276 -0.00001 0.00000 -0.00003 -0.00003 2.12273 A19 2.11539 0.00000 0.00000 -0.00018 -0.00018 2.11521 A20 1.59350 0.00004 0.00000 0.00088 0.00088 1.59438 A21 2.16693 0.00004 0.00000 -0.00004 -0.00004 2.16689 A22 1.97856 -0.00003 0.00000 -0.00063 -0.00063 1.97793 A23 1.95105 -0.00002 0.00000 -0.00013 -0.00013 1.95092 A24 2.16701 0.00004 0.00000 -0.00011 -0.00011 2.16691 A25 1.59330 0.00004 0.00000 0.00106 0.00106 1.59436 A26 2.11540 0.00000 0.00000 -0.00018 -0.00018 2.11522 A27 1.95107 -0.00002 0.00000 -0.00015 -0.00015 1.95092 A28 1.97899 -0.00003 0.00000 -0.00106 -0.00106 1.97793 A29 1.27818 -0.00007 0.00000 0.00079 0.00079 1.27897 A30 1.18581 -0.00003 0.00000 0.00078 0.00078 1.18660 A31 1.98293 0.00000 0.00000 -0.00047 -0.00047 1.98245 A32 1.86772 0.00003 0.00000 0.00166 0.00165 1.86937 A33 1.98377 -0.00001 0.00000 -0.00138 -0.00138 1.98239 A34 1.86780 0.00003 0.00000 0.00156 0.00156 1.86936 A35 1.18573 -0.00003 0.00000 0.00085 0.00085 1.18659 A36 2.43233 -0.00002 0.00000 -0.00111 -0.00111 2.43121 A37 1.47206 0.00002 0.00000 0.00156 0.00156 1.47362 A38 0.91171 0.00000 0.00000 0.00069 0.00069 0.91241 A39 2.24536 0.00000 0.00000 -0.00112 -0.00112 2.24424 A40 2.43151 -0.00001 0.00000 -0.00023 -0.00023 2.43129 A41 1.47199 0.00002 0.00000 0.00164 0.00164 1.47362 D1 0.02594 0.00000 0.00000 0.00006 0.00006 0.02600 D2 -3.13347 0.00000 0.00000 -0.00001 -0.00001 -3.13348 D3 -3.12074 0.00000 0.00000 0.00006 0.00006 -3.12068 D4 0.00303 0.00000 0.00000 0.00000 0.00000 0.00302 D5 0.00003 0.00000 0.00000 -0.00003 -0.00003 0.00000 D6 3.13672 0.00000 0.00000 -0.00003 -0.00003 3.13669 D7 -3.13666 0.00000 0.00000 -0.00004 -0.00004 -3.13670 D8 0.00003 0.00000 0.00000 -0.00003 -0.00003 0.00000 D9 -0.02536 0.00000 0.00000 0.00002 0.00002 -0.02534 D10 -2.98592 0.00000 0.00000 0.00105 0.00105 -2.98487 D11 3.13332 0.00000 0.00000 0.00008 0.00008 3.13340 D12 0.17276 0.00000 0.00000 0.00111 0.00111 0.17387 D13 0.00011 0.00000 0.00000 -0.00012 -0.00012 -0.00001 D14 -2.96335 0.00000 0.00000 0.00085 0.00085 -2.96250 D15 2.96354 0.00000 0.00000 -0.00106 -0.00106 2.96248 D16 0.00008 0.00000 0.00000 -0.00009 -0.00009 -0.00001 D17 0.09412 0.00000 0.00000 0.00048 0.00048 0.09459 D18 2.16273 0.00000 0.00000 0.00025 0.00025 2.16298 D19 -2.68588 -0.00008 0.00000 0.00175 0.00175 -2.68412 D20 -2.86312 0.00000 0.00000 0.00147 0.00147 -2.86165 D21 -0.79451 0.00000 0.00000 0.00125 0.00125 -0.79326 D22 0.64007 -0.00008 0.00000 0.00275 0.00275 0.64282 D23 0.02520 0.00000 0.00000 0.00015 0.00015 0.02535 D24 -3.13348 0.00000 0.00000 0.00008 0.00008 -3.13340 D25 2.98580 0.00000 0.00000 -0.00091 -0.00091 2.98489 D26 -0.17289 0.00000 0.00000 -0.00097 -0.00097 -0.17386 D27 -0.63973 0.00008 0.00000 -0.00303 -0.00303 -0.64276 D28 0.79412 0.00001 0.00000 -0.00087 -0.00087 0.79325 D29 2.86310 0.00000 0.00000 -0.00147 -0.00147 2.86163 D30 2.68618 0.00008 0.00000 -0.00201 -0.00201 2.68417 D31 -2.16315 0.00000 0.00000 0.00015 0.00015 -2.16300 D32 -0.09417 -0.00001 0.00000 -0.00046 -0.00046 -0.09462 D33 -0.02593 0.00000 0.00000 -0.00007 -0.00007 -0.02600 D34 3.12076 0.00000 0.00000 -0.00008 -0.00008 3.12068 D35 3.13349 0.00000 0.00000 -0.00001 -0.00001 3.13348 D36 -0.00301 0.00000 0.00000 -0.00001 -0.00001 -0.00302 D37 0.88036 -0.00003 0.00000 -0.00061 -0.00061 0.87975 D38 1.34725 -0.00002 0.00000 -0.00044 -0.00045 1.34681 D39 -1.02224 0.00001 0.00000 0.00055 0.00055 -1.02169 D40 2.68062 -0.00003 0.00000 0.00087 0.00087 2.68149 D41 3.06290 -0.00002 0.00000 -0.00055 -0.00055 3.06235 D42 -2.75339 -0.00001 0.00000 -0.00038 -0.00038 -2.75377 D43 1.16030 0.00002 0.00000 0.00061 0.00061 1.16091 D44 -1.42002 -0.00001 0.00000 0.00093 0.00093 -1.41909 D45 -0.88033 0.00003 0.00000 0.00058 0.00058 -0.87975 D46 1.02119 0.00001 0.00000 0.00058 0.00058 1.02177 D47 -2.68049 0.00002 0.00000 -0.00101 -0.00101 -2.68150 D48 -1.34728 0.00002 0.00000 0.00047 0.00047 -1.34682 D49 -3.06291 0.00002 0.00000 0.00056 0.00056 -3.06235 D50 -1.16138 -0.00001 0.00000 0.00055 0.00055 -1.16083 D51 1.42012 0.00001 0.00000 -0.00104 -0.00104 1.41908 D52 2.75333 0.00001 0.00000 0.00044 0.00044 2.75377 Item Value Threshold Converged? Maximum Force 0.000223 0.000450 YES RMS Force 0.000047 0.000300 YES Maximum Displacement 0.003864 0.001800 NO RMS Displacement 0.000885 0.001200 YES Predicted change in Energy= 1.070607D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.846658 -0.735074 0.440920 2 6 0 1.795256 -1.415661 -0.075935 3 6 0 0.653330 -0.721872 -0.657659 4 6 0 0.657187 0.737864 -0.639941 5 6 0 1.802726 1.411281 -0.041612 6 6 0 2.850482 0.712799 0.458500 7 1 0 -0.608479 -2.452652 -0.795786 8 1 0 3.710723 -1.250310 0.859259 9 1 0 1.774637 -2.505274 -0.089378 10 6 0 -0.488577 -1.397855 -1.015087 11 6 0 -0.481093 1.428357 -0.980796 12 1 0 1.787864 2.500993 -0.028594 13 1 0 3.717229 1.213154 0.889173 14 1 0 -1.171894 1.118654 -1.759276 15 8 0 -1.430155 -0.015332 1.730014 16 16 0 -1.814768 0.002262 0.359124 17 8 0 -3.127965 0.012474 -0.195909 18 1 0 -1.177654 -1.065702 -1.785806 19 1 0 -0.595440 2.478134 -0.735935 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354911 0.000000 3 C 2.453107 1.457306 0.000000 4 C 2.851594 2.500195 1.459848 0.000000 5 C 2.435050 2.827159 2.500192 1.457309 0.000000 6 C 1.447985 2.435049 2.851590 2.453110 1.354910 7 H 4.051850 2.715047 2.146356 3.435926 4.616564 8 H 1.089534 2.137976 3.453684 3.940117 3.396481 9 H 2.136365 1.089892 2.181925 3.474156 3.916947 10 C 3.699057 2.469456 1.374285 2.452509 3.753527 11 C 4.216116 3.753528 2.452512 1.374279 2.469450 12 H 3.437094 3.916947 3.474154 2.181926 1.089892 13 H 2.180463 3.396481 3.940113 3.453687 2.137975 14 H 4.942260 4.249749 2.816476 2.177946 3.447371 15 O 4.524480 3.952929 3.246705 3.246689 3.952898 16 S 4.720090 3.902827 2.765814 2.765828 3.902843 17 O 6.054792 5.127579 3.879520 3.879527 5.127590 18 H 4.611150 3.447364 2.177943 2.816468 4.249743 19 H 4.853630 4.616564 3.435926 2.146352 2.715043 6 7 8 9 10 6 C 0.000000 7 H 4.853631 0.000000 8 H 2.180463 4.779153 0.000000 9 H 3.437093 2.486166 2.494650 0.000000 10 C 4.216116 1.084005 4.600984 2.684297 0.000000 11 C 3.699052 3.887505 5.303996 4.621298 2.826430 12 H 2.136365 5.556046 4.307893 5.006654 4.621295 13 H 1.089534 5.915148 2.463654 4.307893 5.303996 14 H 4.611156 3.741655 6.025667 4.960188 2.711745 15 O 4.524464 3.604906 5.358359 4.447548 3.214579 16 S 4.720095 2.969100 5.687716 4.401445 2.368030 17 O 6.054795 3.575543 7.033893 5.512341 3.102652 18 H 4.942252 1.796588 5.561175 3.696790 1.085892 19 H 4.051846 4.931166 5.915147 5.556046 3.887497 11 12 13 14 15 11 C 0.000000 12 H 2.684288 0.000000 13 H 4.600978 2.494649 0.000000 14 H 1.085889 3.696795 5.561182 0.000000 15 O 3.214568 4.447498 5.358335 3.678012 0.000000 16 S 2.368085 4.401470 5.687724 2.479363 1.423929 17 O 3.102694 5.512359 7.033898 2.737511 2.567589 18 H 2.711747 4.960182 6.025660 2.184525 3.678046 19 H 1.084003 2.486160 4.779149 1.796584 3.604861 16 17 18 19 16 S 0.000000 17 O 1.425712 0.000000 18 H 2.479353 2.737508 0.000000 19 H 2.969151 3.575583 3.741654 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 2.852831 -0.723998 0.446451 2 6 0 1.801639 -1.413585 -0.058770 3 6 0 0.656041 -0.729928 -0.645252 4 6 0 0.656045 0.729920 -0.645266 5 6 0 1.801648 1.413575 -0.058787 6 6 0 2.852834 0.723987 0.446444 7 1 0 -0.601557 -2.465583 -0.758361 8 1 0 3.719579 -1.231832 0.868274 9 1 0 1.783894 -2.503332 -0.058921 10 6 0 -0.485168 -1.413214 -0.990828 11 6 0 -0.485142 1.413216 -0.990868 12 1 0 1.783910 2.503322 -0.058950 13 1 0 3.719585 1.231822 0.868263 14 1 0 -1.177550 1.092258 -1.763340 15 8 0 -1.421830 0.000061 1.740259 16 16 0 -1.810786 -0.000014 0.370483 17 8 0 -3.125740 -0.000010 -0.180471 18 1 0 -1.177545 -1.092267 -1.763335 19 1 0 -0.601531 2.465584 -0.758406 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0052632 0.7011199 0.6546371 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 337.7115057478 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: "\\icnas1.cc.ic.ac.uk\hz4315\3rd Year\3rd Year Comp Labs\Haaris\Exercise 3\Cheletropic\TS\TS\MIN(TS-PM6).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000465 -0.000090 -0.000053 Ang= 0.05 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.400173657869E-02 A.U. after 14 cycles NFock= 13 Conv=0.96D-08 -V/T= 1.0001 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 -0.000001640 -0.000003697 -0.000000565 2 6 0.000003313 -0.000000715 0.000003363 3 6 -0.000010456 -0.000007796 -0.000004634 4 6 -0.000005961 0.000006687 -0.000003418 5 6 0.000003001 0.000000512 0.000002726 6 6 -0.000001354 0.000003643 -0.000000384 7 1 -0.000001075 0.000001024 0.000001122 8 1 0.000000142 -0.000000057 -0.000000081 9 1 0.000000081 -0.000000072 -0.000000171 10 6 0.000016061 -0.000000389 -0.000006983 11 6 0.000010571 0.000000216 -0.000005081 12 1 0.000000081 0.000000098 -0.000000104 13 1 0.000000102 0.000000049 -0.000000051 14 1 -0.000000959 -0.000000393 0.000001773 15 8 0.000000100 -0.000001078 0.000002013 16 16 -0.000008266 0.000002349 0.000007160 17 8 -0.000001776 -0.000000536 -0.000000042 18 1 -0.000001507 0.000000135 0.000002958 19 1 -0.000000457 0.000000020 0.000000399 ------------------------------------------------------------------- Cartesian Forces: Max 0.000016061 RMS 0.000004088 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000008972 RMS 0.000001697 Search for a saddle point. Step number 4 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.03882 0.00518 0.00590 0.00696 0.00828 Eigenvalues --- 0.00860 0.01056 0.01376 0.01511 0.01604 Eigenvalues --- 0.01738 0.01963 0.02149 0.02226 0.02305 Eigenvalues --- 0.02551 0.02864 0.03024 0.03208 0.03505 Eigenvalues --- 0.03598 0.04322 0.06512 0.07896 0.10234 Eigenvalues --- 0.10355 0.10915 0.11042 0.11055 0.11451 Eigenvalues --- 0.14749 0.14850 0.15960 0.22830 0.23462 Eigenvalues --- 0.25898 0.26182 0.26981 0.27100 0.27501 Eigenvalues --- 0.27975 0.30240 0.36624 0.38640 0.42312 Eigenvalues --- 0.49934 0.52551 0.57355 0.61357 0.64412 Eigenvalues --- 0.70786 Eigenvectors required to have negative eigenvalues: R14 R17 D22 D27 D19 1 -0.52786 -0.52415 0.29728 -0.29510 0.24202 D30 R22 R19 A29 R7 1 -0.24037 -0.11836 -0.11612 0.10926 0.08937 RFO step: Lambda0=3.929610321D-09 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00003446 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56041 0.00000 0.00000 0.00000 0.00000 2.56041 R2 2.73629 0.00000 0.00000 0.00000 0.00000 2.73629 R3 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R4 2.75391 0.00000 0.00000 0.00000 0.00000 2.75391 R5 2.05960 0.00000 0.00000 0.00000 0.00000 2.05960 R6 2.75871 0.00001 0.00000 -0.00001 -0.00001 2.75870 R7 2.59702 -0.00001 0.00000 0.00001 0.00001 2.59703 R8 2.75391 0.00000 0.00000 -0.00001 -0.00001 2.75391 R9 2.59701 -0.00001 0.00000 0.00002 0.00002 2.59703 R10 2.56041 0.00000 0.00000 0.00000 0.00000 2.56041 R11 2.05960 0.00000 0.00000 0.00000 0.00000 2.05960 R12 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R13 2.04847 0.00000 0.00000 0.00000 0.00000 2.04847 R14 4.47493 0.00001 0.00000 -0.00011 -0.00011 4.47482 R15 2.05204 0.00000 0.00000 0.00000 0.00000 2.05203 R16 2.05203 0.00000 0.00000 0.00000 0.00000 2.05203 R17 4.47503 0.00001 0.00000 -0.00018 -0.00018 4.47485 R18 2.04847 0.00000 0.00000 0.00000 0.00000 2.04847 R19 4.68532 0.00000 0.00000 -0.00005 -0.00005 4.68527 R20 2.69084 0.00000 0.00000 0.00001 0.00001 2.69085 R21 2.69420 0.00000 0.00000 0.00001 0.00001 2.69421 R22 4.68530 0.00000 0.00000 -0.00003 -0.00003 4.68526 A1 2.10477 0.00000 0.00000 0.00000 0.00000 2.10477 A2 2.12273 0.00000 0.00000 0.00000 0.00000 2.12273 A3 2.05568 0.00000 0.00000 0.00000 0.00000 2.05568 A4 2.11904 0.00000 0.00000 0.00000 0.00000 2.11904 A5 2.11949 0.00000 0.00000 0.00000 0.00000 2.11949 A6 2.04452 0.00000 0.00000 0.00000 0.00000 2.04453 A7 2.05910 0.00000 0.00000 0.00000 0.00000 2.05910 A8 2.11851 0.00000 0.00000 0.00000 0.00000 2.11851 A9 2.09116 0.00000 0.00000 -0.00001 -0.00001 2.09115 A10 2.05909 0.00000 0.00000 0.00001 0.00001 2.05910 A11 2.09117 0.00000 0.00000 -0.00002 -0.00002 2.09115 A12 2.11851 0.00000 0.00000 0.00001 0.00001 2.11851 A13 2.11905 0.00000 0.00000 0.00000 0.00000 2.11904 A14 2.04452 0.00000 0.00000 0.00000 0.00000 2.04453 A15 2.11949 0.00000 0.00000 0.00000 0.00000 2.11949 A16 2.10477 0.00000 0.00000 0.00000 0.00000 2.10477 A17 2.05568 0.00000 0.00000 0.00000 0.00000 2.05568 A18 2.12273 0.00000 0.00000 0.00000 0.00000 2.12273 A19 2.11521 0.00000 0.00000 0.00000 0.00000 2.11521 A20 1.59438 0.00000 0.00000 0.00003 0.00003 1.59441 A21 2.16689 0.00000 0.00000 0.00001 0.00001 2.16689 A22 1.97793 0.00000 0.00000 -0.00005 -0.00005 1.97788 A23 1.95092 0.00000 0.00000 -0.00001 -0.00001 1.95092 A24 2.16691 0.00000 0.00000 -0.00001 -0.00001 2.16690 A25 1.59436 0.00000 0.00000 0.00005 0.00005 1.59440 A26 2.11522 0.00000 0.00000 -0.00001 -0.00001 2.11521 A27 1.95092 0.00000 0.00000 0.00000 0.00000 1.95092 A28 1.97793 0.00000 0.00000 -0.00004 -0.00004 1.97789 A29 1.27897 0.00000 0.00000 0.00003 0.00003 1.27900 A30 1.18660 0.00000 0.00000 0.00002 0.00002 1.18662 A31 1.98245 0.00000 0.00000 -0.00005 -0.00005 1.98240 A32 1.86937 0.00000 0.00000 0.00003 0.00003 1.86940 A33 1.98239 0.00000 0.00000 0.00005 0.00005 1.98243 A34 1.86936 0.00000 0.00000 0.00004 0.00004 1.86941 A35 1.18659 0.00000 0.00000 0.00003 0.00003 1.18662 A36 2.43121 0.00000 0.00000 0.00006 0.00006 2.43127 A37 1.47362 0.00000 0.00000 0.00004 0.00004 1.47366 A38 0.91241 0.00000 0.00000 0.00002 0.00002 0.91243 A39 2.24424 0.00000 0.00000 -0.00005 -0.00005 2.24419 A40 2.43129 0.00000 0.00000 -0.00004 -0.00004 2.43124 A41 1.47362 0.00000 0.00000 0.00003 0.00003 1.47365 D1 0.02600 0.00000 0.00000 0.00000 0.00000 0.02600 D2 -3.13348 0.00000 0.00000 -0.00001 -0.00001 -3.13349 D3 -3.12068 0.00000 0.00000 0.00000 0.00000 -3.12068 D4 0.00302 0.00000 0.00000 0.00000 0.00000 0.00302 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.13669 0.00000 0.00000 0.00001 0.00001 3.13670 D7 -3.13670 0.00000 0.00000 0.00000 0.00000 -3.13670 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 -0.02534 0.00000 0.00000 0.00000 0.00000 -0.02534 D10 -2.98487 0.00000 0.00000 0.00004 0.00004 -2.98483 D11 3.13340 0.00000 0.00000 0.00000 0.00000 3.13341 D12 0.17387 0.00000 0.00000 0.00005 0.00005 0.17392 D13 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D14 -2.96250 0.00000 0.00000 0.00006 0.00006 -2.96244 D15 2.96248 0.00000 0.00000 -0.00004 -0.00004 2.96244 D16 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D17 0.09459 0.00000 0.00000 0.00003 0.00003 0.09463 D18 2.16298 0.00000 0.00000 -0.00001 -0.00001 2.16297 D19 -2.68412 0.00000 0.00000 0.00004 0.00004 -2.68408 D20 -2.86165 0.00000 0.00000 0.00008 0.00008 -2.86157 D21 -0.79326 0.00000 0.00000 0.00003 0.00003 -0.79323 D22 0.64282 0.00000 0.00000 0.00009 0.00009 0.64291 D23 0.02535 0.00000 0.00000 -0.00001 -0.00001 0.02534 D24 -3.13340 0.00000 0.00000 -0.00001 -0.00001 -3.13341 D25 2.98489 0.00000 0.00000 -0.00006 -0.00006 2.98483 D26 -0.17386 0.00000 0.00000 -0.00007 -0.00007 -0.17392 D27 -0.64276 0.00000 0.00000 -0.00014 -0.00014 -0.64290 D28 0.79325 0.00000 0.00000 -0.00004 -0.00004 0.79322 D29 2.86163 0.00000 0.00000 -0.00006 -0.00006 2.86157 D30 2.68417 0.00000 0.00000 -0.00008 -0.00008 2.68409 D31 -2.16300 0.00000 0.00000 0.00002 0.00002 -2.16298 D32 -0.09462 0.00000 0.00000 -0.00001 -0.00001 -0.09463 D33 -0.02600 0.00000 0.00000 0.00000 0.00000 -0.02600 D34 3.12068 0.00000 0.00000 0.00000 0.00000 3.12068 D35 3.13348 0.00000 0.00000 0.00001 0.00001 3.13349 D36 -0.00302 0.00000 0.00000 0.00000 0.00000 -0.00302 D37 0.87975 0.00000 0.00000 -0.00002 -0.00002 0.87973 D38 1.34681 0.00000 0.00000 -0.00001 -0.00001 1.34680 D39 -1.02169 0.00000 0.00000 -0.00008 -0.00008 -1.02178 D40 2.68149 0.00000 0.00000 0.00003 0.00003 2.68152 D41 3.06235 0.00000 0.00000 -0.00002 -0.00002 3.06233 D42 -2.75377 0.00000 0.00000 -0.00002 -0.00002 -2.75379 D43 1.16091 0.00000 0.00000 -0.00009 -0.00009 1.16082 D44 -1.41909 0.00000 0.00000 0.00002 0.00002 -1.41907 D45 -0.87975 0.00000 0.00000 0.00002 0.00002 -0.87973 D46 1.02177 0.00000 0.00000 -0.00003 -0.00003 1.02174 D47 -2.68150 0.00000 0.00000 -0.00001 -0.00001 -2.68151 D48 -1.34682 0.00000 0.00000 0.00002 0.00002 -1.34680 D49 -3.06235 0.00000 0.00000 0.00002 0.00002 -3.06233 D50 -1.16083 0.00000 0.00000 -0.00003 -0.00003 -1.16086 D51 1.41908 0.00000 0.00000 -0.00001 -0.00001 1.41908 D52 2.75377 0.00000 0.00000 0.00002 0.00002 2.75379 Item Value Threshold Converged? Maximum Force 0.000009 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000159 0.001800 YES RMS Displacement 0.000034 0.001200 YES Predicted change in Energy= 1.142309D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3549 -DE/DX = 0.0 ! ! R2 R(1,6) 1.448 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0895 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4573 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0899 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4598 -DE/DX = 0.0 ! ! R7 R(3,10) 1.3743 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4573 -DE/DX = 0.0 ! ! R9 R(4,11) 1.3743 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3549 -DE/DX = 0.0 ! ! R11 R(5,12) 1.0899 -DE/DX = 0.0 ! ! R12 R(6,13) 1.0895 -DE/DX = 0.0 ! ! R13 R(7,10) 1.084 -DE/DX = 0.0 ! ! R14 R(10,16) 2.368 -DE/DX = 0.0 ! ! R15 R(10,18) 1.0859 -DE/DX = 0.0 ! ! R16 R(11,14) 1.0859 -DE/DX = 0.0 ! ! R17 R(11,16) 2.3681 -DE/DX = 0.0 ! ! R18 R(11,19) 1.084 -DE/DX = 0.0 ! ! R19 R(14,16) 2.4794 -DE/DX = 0.0 ! ! R20 R(15,16) 1.4239 -DE/DX = 0.0 ! ! R21 R(16,17) 1.4257 -DE/DX = 0.0 ! ! R22 R(16,18) 2.4794 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.5942 -DE/DX = 0.0 ! ! A2 A(2,1,8) 121.6236 -DE/DX = 0.0 ! ! A3 A(6,1,8) 117.7816 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.4123 -DE/DX = 0.0 ! ! A5 A(1,2,9) 121.4376 -DE/DX = 0.0 ! ! A6 A(3,2,9) 117.1426 -DE/DX = 0.0 ! ! A7 A(2,3,4) 117.9775 -DE/DX = 0.0 ! ! A8 A(2,3,10) 121.3817 -DE/DX = 0.0 ! ! A9 A(4,3,10) 119.8145 -DE/DX = 0.0 ! ! A10 A(3,4,5) 117.9772 -DE/DX = 0.0 ! ! A11 A(3,4,11) 119.8152 -DE/DX = 0.0 ! ! A12 A(5,4,11) 121.3814 -DE/DX = 0.0 ! ! A13 A(4,5,6) 121.4124 -DE/DX = 0.0 ! ! A14 A(4,5,12) 117.1425 -DE/DX = 0.0 ! ! A15 A(6,5,12) 121.4376 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.5942 -DE/DX = 0.0 ! ! A17 A(1,6,13) 117.7816 -DE/DX = 0.0 ! ! A18 A(5,6,13) 121.6235 -DE/DX = 0.0 ! ! A19 A(3,10,7) 121.1927 -DE/DX = 0.0 ! ! A20 A(3,10,16) 91.3514 -DE/DX = 0.0 ! ! A21 A(3,10,18) 124.1535 -DE/DX = 0.0 ! ! A22 A(7,10,16) 113.327 -DE/DX = 0.0 ! ! A23 A(7,10,18) 111.7796 -DE/DX = 0.0 ! ! A24 A(4,11,14) 124.1545 -DE/DX = 0.0 ! ! A25 A(4,11,16) 91.3499 -DE/DX = 0.0 ! ! A26 A(4,11,19) 121.193 -DE/DX = 0.0 ! ! A27 A(14,11,19) 111.7795 -DE/DX = 0.0 ! ! A28 A(16,11,19) 113.3271 -DE/DX = 0.0 ! ! A29 A(10,16,11) 73.2796 -DE/DX = 0.0 ! ! A30 A(10,16,14) 67.987 -DE/DX = 0.0 ! ! A31 A(10,16,15) 113.5861 -DE/DX = 0.0 ! ! A32 A(10,16,17) 107.107 -DE/DX = 0.0 ! ! A33 A(11,16,15) 113.5824 -DE/DX = 0.0 ! ! A34 A(11,16,17) 107.1066 -DE/DX = 0.0 ! ! A35 A(11,16,18) 67.9864 -DE/DX = 0.0 ! ! A36 A(14,16,15) 139.2983 -DE/DX = 0.0 ! ! A37 A(14,16,17) 84.4322 -DE/DX = 0.0 ! ! A38 A(14,16,18) 52.277 -DE/DX = 0.0 ! ! A39 A(15,16,17) 128.5854 -DE/DX = 0.0 ! ! A40 A(15,16,18) 139.3024 -DE/DX = 0.0 ! ! A41 A(17,16,18) 84.4325 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 1.4899 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) -179.5351 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) -178.8018 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) 0.1732 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -0.0002 -DE/DX = 0.0 ! ! D6 D(2,1,6,13) 179.7191 -DE/DX = 0.0 ! ! D7 D(8,1,6,5) -179.7194 -DE/DX = 0.0 ! ! D8 D(8,1,6,13) -0.0001 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -1.4519 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) -171.0206 -DE/DX = 0.0 ! ! D11 D(9,2,3,4) 179.5308 -DE/DX = 0.0 ! ! D12 D(9,2,3,10) 9.9621 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -0.0004 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) -169.7387 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) 169.7375 -DE/DX = 0.0 ! ! D16 D(10,3,4,11) -0.0008 -DE/DX = 0.0 ! ! D17 D(2,3,10,7) 5.4199 -DE/DX = 0.0 ! ! D18 D(2,3,10,16) 123.9298 -DE/DX = 0.0 ! ! D19 D(2,3,10,18) -153.7889 -DE/DX = 0.0 ! ! D20 D(4,3,10,7) -163.9604 -DE/DX = 0.0 ! ! D21 D(4,3,10,16) -45.4505 -DE/DX = 0.0 ! ! D22 D(4,3,10,18) 36.8308 -DE/DX = 0.0 ! ! D23 D(3,4,5,6) 1.4524 -DE/DX = 0.0 ! ! D24 D(3,4,5,12) -179.5304 -DE/DX = 0.0 ! ! D25 D(11,4,5,6) 171.0216 -DE/DX = 0.0 ! ! D26 D(11,4,5,12) -9.9612 -DE/DX = 0.0 ! ! D27 D(3,4,11,14) -36.8275 -DE/DX = 0.0 ! ! D28 D(3,4,11,16) 45.4502 -DE/DX = 0.0 ! ! D29 D(3,4,11,19) 163.9593 -DE/DX = 0.0 ! ! D30 D(5,4,11,14) 153.7917 -DE/DX = 0.0 ! ! D31 D(5,4,11,16) -123.9306 -DE/DX = 0.0 ! ! D32 D(5,4,11,19) -5.4215 -DE/DX = 0.0 ! ! D33 D(4,5,6,1) -1.4898 -DE/DX = 0.0 ! ! D34 D(4,5,6,13) 178.8018 -DE/DX = 0.0 ! ! D35 D(12,5,6,1) 179.5352 -DE/DX = 0.0 ! ! D36 D(12,5,6,13) -0.1731 -DE/DX = 0.0 ! ! D37 D(3,10,16,11) 50.4058 -DE/DX = 0.0 ! ! D38 D(3,10,16,14) 77.1664 -DE/DX = 0.0 ! ! D39 D(3,10,16,15) -58.5387 -DE/DX = 0.0 ! ! D40 D(3,10,16,17) 153.638 -DE/DX = 0.0 ! ! D41 D(7,10,16,11) 175.46 -DE/DX = 0.0 ! ! D42 D(7,10,16,14) -157.7794 -DE/DX = 0.0 ! ! D43 D(7,10,16,15) 66.5155 -DE/DX = 0.0 ! ! D44 D(7,10,16,17) -81.3078 -DE/DX = 0.0 ! ! D45 D(4,11,16,10) -50.406 -DE/DX = 0.0 ! ! D46 D(4,11,16,15) 58.5432 -DE/DX = 0.0 ! ! D47 D(4,11,16,17) -153.6387 -DE/DX = 0.0 ! ! D48 D(4,11,16,18) -77.1668 -DE/DX = 0.0 ! ! D49 D(19,11,16,10) -175.4597 -DE/DX = 0.0 ! ! D50 D(19,11,16,15) -66.5106 -DE/DX = 0.0 ! ! D51 D(19,11,16,17) 81.3075 -DE/DX = 0.0 ! ! D52 D(19,11,16,18) 157.7794 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.846658 -0.735074 0.440920 2 6 0 1.795256 -1.415661 -0.075935 3 6 0 0.653330 -0.721872 -0.657659 4 6 0 0.657187 0.737864 -0.639941 5 6 0 1.802726 1.411281 -0.041612 6 6 0 2.850482 0.712799 0.458500 7 1 0 -0.608479 -2.452652 -0.795786 8 1 0 3.710723 -1.250310 0.859259 9 1 0 1.774637 -2.505274 -0.089378 10 6 0 -0.488577 -1.397855 -1.015087 11 6 0 -0.481093 1.428357 -0.980796 12 1 0 1.787864 2.500993 -0.028594 13 1 0 3.717229 1.213154 0.889173 14 1 0 -1.171894 1.118654 -1.759276 15 8 0 -1.430155 -0.015332 1.730014 16 16 0 -1.814768 0.002262 0.359124 17 8 0 -3.127965 0.012474 -0.195909 18 1 0 -1.177654 -1.065702 -1.785806 19 1 0 -0.595440 2.478134 -0.735935 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354911 0.000000 3 C 2.453107 1.457306 0.000000 4 C 2.851594 2.500195 1.459848 0.000000 5 C 2.435050 2.827159 2.500192 1.457309 0.000000 6 C 1.447985 2.435049 2.851590 2.453110 1.354910 7 H 4.051850 2.715047 2.146356 3.435926 4.616564 8 H 1.089534 2.137976 3.453684 3.940117 3.396481 9 H 2.136365 1.089892 2.181925 3.474156 3.916947 10 C 3.699057 2.469456 1.374285 2.452509 3.753527 11 C 4.216116 3.753528 2.452512 1.374279 2.469450 12 H 3.437094 3.916947 3.474154 2.181926 1.089892 13 H 2.180463 3.396481 3.940113 3.453687 2.137975 14 H 4.942260 4.249749 2.816476 2.177946 3.447371 15 O 4.524480 3.952929 3.246705 3.246689 3.952898 16 S 4.720090 3.902827 2.765814 2.765828 3.902843 17 O 6.054792 5.127579 3.879520 3.879527 5.127590 18 H 4.611150 3.447364 2.177943 2.816468 4.249743 19 H 4.853630 4.616564 3.435926 2.146352 2.715043 6 7 8 9 10 6 C 0.000000 7 H 4.853631 0.000000 8 H 2.180463 4.779153 0.000000 9 H 3.437093 2.486166 2.494650 0.000000 10 C 4.216116 1.084005 4.600984 2.684297 0.000000 11 C 3.699052 3.887505 5.303996 4.621298 2.826430 12 H 2.136365 5.556046 4.307893 5.006654 4.621295 13 H 1.089534 5.915148 2.463654 4.307893 5.303996 14 H 4.611156 3.741655 6.025667 4.960188 2.711745 15 O 4.524464 3.604906 5.358359 4.447548 3.214579 16 S 4.720095 2.969100 5.687716 4.401445 2.368030 17 O 6.054795 3.575543 7.033893 5.512341 3.102652 18 H 4.942252 1.796588 5.561175 3.696790 1.085892 19 H 4.051846 4.931166 5.915147 5.556046 3.887497 11 12 13 14 15 11 C 0.000000 12 H 2.684288 0.000000 13 H 4.600978 2.494649 0.000000 14 H 1.085889 3.696795 5.561182 0.000000 15 O 3.214568 4.447498 5.358335 3.678012 0.000000 16 S 2.368085 4.401470 5.687724 2.479363 1.423929 17 O 3.102694 5.512359 7.033898 2.737511 2.567589 18 H 2.711747 4.960182 6.025660 2.184525 3.678046 19 H 1.084003 2.486160 4.779149 1.796584 3.604861 16 17 18 19 16 S 0.000000 17 O 1.425712 0.000000 18 H 2.479353 2.737508 0.000000 19 H 2.969151 3.575583 3.741654 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 2.852831 -0.723998 0.446451 2 6 0 1.801639 -1.413585 -0.058770 3 6 0 0.656041 -0.729928 -0.645252 4 6 0 0.656045 0.729920 -0.645266 5 6 0 1.801648 1.413575 -0.058787 6 6 0 2.852834 0.723987 0.446444 7 1 0 -0.601557 -2.465583 -0.758361 8 1 0 3.719579 -1.231832 0.868274 9 1 0 1.783894 -2.503332 -0.058921 10 6 0 -0.485168 -1.413214 -0.990828 11 6 0 -0.485142 1.413216 -0.990868 12 1 0 1.783910 2.503322 -0.058950 13 1 0 3.719585 1.231822 0.868263 14 1 0 -1.177550 1.092258 -1.763340 15 8 0 -1.421830 0.000061 1.740259 16 16 0 -1.810786 -0.000014 0.370483 17 8 0 -3.125740 -0.000010 -0.180471 18 1 0 -1.177545 -1.092267 -1.763335 19 1 0 -0.601531 2.465584 -0.758406 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0052632 0.7011199 0.6546371 ********************************************************************** 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 -- -1.17909 -1.10952 -1.09179 -1.03167 -0.99733 Alpha occ. eigenvalues -- -0.91014 -0.85897 -0.78218 -0.73673 -0.73125 Alpha occ. eigenvalues -- -0.64087 -0.61989 -0.60120 -0.55495 -0.55254 Alpha occ. eigenvalues -- -0.54159 -0.53717 -0.53272 -0.52192 -0.51225 Alpha occ. eigenvalues -- -0.48192 -0.46679 -0.44362 -0.43514 -0.43166 Alpha occ. eigenvalues -- -0.41521 -0.39890 -0.32945 -0.32943 Alpha virt. eigenvalues -- -0.05484 -0.01558 0.01625 0.02778 0.04674 Alpha virt. eigenvalues -- 0.08205 0.10205 0.13077 0.13406 0.14856 Alpha virt. eigenvalues -- 0.15965 0.16994 0.17580 0.18357 0.19662 Alpha virt. eigenvalues -- 0.19752 0.20191 0.20424 0.20817 0.21388 Alpha virt. eigenvalues -- 0.21510 0.21532 0.22060 0.28954 0.29295 Alpha virt. eigenvalues -- 0.30123 0.30212 0.33743 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17909 -1.10952 -1.09179 -1.03167 -0.99733 1 1 C 1S 0.00847 0.29617 -0.04783 0.38777 0.17280 2 1PX -0.00569 -0.09897 0.01417 -0.03797 -0.07633 3 1PY 0.00161 0.04477 -0.00723 0.06444 -0.11991 4 1PZ -0.00227 -0.04783 0.00738 -0.01981 -0.03667 5 2 C 1S 0.01806 0.32673 -0.04902 0.17464 0.38234 6 1PX -0.00965 -0.01727 -0.00023 0.15219 -0.03734 7 1PY 0.00713 0.11650 -0.01664 0.06355 0.00331 8 1PZ -0.00276 -0.00815 0.00171 0.06943 -0.01755 9 3 C 1S 0.06066 0.41303 -0.05960 -0.25026 0.30073 10 1PX -0.02543 0.02945 -0.00347 0.18556 0.00027 11 1PY 0.01004 0.06034 -0.00581 -0.02707 -0.20439 12 1PZ 0.00349 0.03334 0.00416 0.06584 0.01898 13 4 C 1S 0.06067 0.41303 -0.05960 -0.25027 -0.30073 14 1PX -0.02543 0.02945 -0.00347 0.18556 -0.00027 15 1PY -0.01004 -0.06034 0.00581 0.02707 -0.20439 16 1PZ 0.00349 0.03334 0.00416 0.06584 -0.01897 17 5 C 1S 0.01806 0.32673 -0.04902 0.17464 -0.38234 18 1PX -0.00965 -0.01727 -0.00023 0.15219 0.03734 19 1PY -0.00713 -0.11650 0.01664 -0.06355 0.00331 20 1PZ -0.00276 -0.00814 0.00171 0.06943 0.01755 21 6 C 1S 0.00847 0.29617 -0.04783 0.38777 -0.17280 22 1PX -0.00569 -0.09897 0.01417 -0.03797 0.07633 23 1PY -0.00161 -0.04477 0.00723 -0.06444 -0.11991 24 1PZ -0.00227 -0.04783 0.00738 -0.01981 0.03667 25 7 H 1S 0.02308 0.06507 -0.01686 -0.10629 0.14077 26 8 H 1S 0.00150 0.08381 -0.01417 0.14412 0.06974 27 9 H 1S 0.00608 0.09960 -0.01539 0.04585 0.17473 28 10 C 1S 0.06749 0.19936 -0.05041 -0.31641 0.30272 29 1PX -0.00850 0.08853 0.00021 -0.05477 0.09979 30 1PY 0.02723 0.06519 -0.01343 -0.07968 -0.00184 31 1PZ 0.01848 0.02934 0.00668 -0.00869 0.03427 32 11 C 1S 0.06749 0.19936 -0.05041 -0.31641 -0.30271 33 1PX -0.00850 0.08852 0.00021 -0.05477 -0.09979 34 1PY -0.02723 -0.06519 0.01343 0.07968 -0.00184 35 1PZ 0.01848 0.02934 0.00667 -0.00869 -0.03428 36 12 H 1S 0.00608 0.09960 -0.01539 0.04584 -0.17473 37 13 H 1S 0.00150 0.08381 -0.01417 0.14412 -0.06974 38 14 H 1S 0.03844 0.06965 -0.03631 -0.14306 -0.09384 39 15 O 1S 0.44563 0.02141 0.58785 0.06688 0.00000 40 1PX -0.09695 0.01912 -0.02875 -0.02637 0.00000 41 1PY -0.00001 0.00000 -0.00001 0.00000 -0.01148 42 1PZ 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1PX 1.05872 34 1PY 1.13172 35 1PZ 1.08880 36 12 H 1S 0.84451 37 13 H 1S 0.84977 38 14 H 1S 0.82430 39 15 O 1S 1.87481 40 1PX 1.66809 41 1PY 1.63616 42 1PZ 1.46484 43 16 S 1S 1.80182 44 1PX 0.81611 45 1PY 0.75529 46 1PZ 0.80753 47 1D 0 0.10735 48 1D+1 0.20230 49 1D-1 0.05505 50 1D+2 0.06771 51 1D-2 0.04650 52 17 O 1S 1.87419 53 1PX 1.51519 54 1PY 1.64439 55 1PZ 1.63909 56 18 H 1S 0.82430 57 19 H 1S 0.83412 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.125513 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.172169 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.948800 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.948779 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.172174 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.125509 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 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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 0.849773 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.824297 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.643891 0.000000 0.000000 0.000000 16 S 0.000000 0.000000 0.000000 4.659668 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.672857 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.824297 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 O 0.000000 16 S 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.834115 Mulliken charges: 1 1 C -0.125513 2 C -0.172169 3 C 0.051200 4 C 0.051221 5 C -0.172174 6 C -0.125509 7 H 0.165883 8 H 0.150227 9 H 0.155486 10 C -0.412614 11 C -0.412627 12 H 0.155487 13 H 0.150227 14 H 0.175703 15 O -0.643891 16 S 1.340332 17 O -0.672857 18 H 0.175703 19 H 0.165885 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.024714 2 C -0.016683 3 C 0.051200 4 C 0.051221 5 C -0.016687 6 C 0.024718 10 C -0.071028 11 C -0.071039 15 O -0.643891 16 S 1.340332 17 O -0.672857 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.2224 Y= -0.0002 Z= -1.9529 Tot= 3.7679 N-N= 3.377115057478D+02 E-N=-6.035219448611D+02 KE=-3.434124848001D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.179092 -0.911278 2 O -1.109518 -1.101019 3 O -1.091792 -0.871276 4 O -1.031673 -1.024893 5 O -0.997330 -1.002863 6 O -0.910145 -0.910249 7 O -0.858970 -0.859475 8 O -0.782179 -0.777059 9 O -0.736732 -0.735604 10 O -0.731249 -0.607862 11 O -0.640870 -0.624416 12 O -0.619889 -0.575839 13 O -0.601198 -0.606868 14 O -0.554953 -0.472070 15 O -0.552545 -0.403009 16 O -0.541594 -0.426812 17 O -0.537174 -0.519992 18 O -0.532716 -0.426751 19 O -0.521923 -0.533826 20 O -0.512252 -0.481293 21 O -0.481916 -0.442143 22 O -0.466790 -0.448289 23 O -0.443617 -0.438849 24 O -0.435138 -0.269253 25 O -0.431656 -0.268672 26 O -0.415214 -0.381824 27 O -0.398904 -0.404882 28 O -0.329451 -0.290271 29 O -0.329426 -0.353988 30 V -0.054839 -0.293517 31 V -0.015583 -0.176822 32 V 0.016252 -0.263520 33 V 0.027783 -0.230592 34 V 0.046738 -0.097467 35 V 0.082053 -0.238586 36 V 0.102046 -0.037327 37 V 0.130767 -0.214236 38 V 0.134065 -0.206934 39 V 0.148556 -0.229274 40 V 0.159655 -0.195997 41 V 0.169938 -0.217924 42 V 0.175800 -0.197582 43 V 0.183567 -0.207582 44 V 0.196617 -0.235348 45 V 0.197517 -0.222738 46 V 0.201914 -0.240599 47 V 0.204241 -0.244153 48 V 0.208172 -0.268417 49 V 0.213879 -0.230408 50 V 0.215101 -0.230319 51 V 0.215317 -0.232410 52 V 0.220598 -0.224943 53 V 0.289543 -0.077369 54 V 0.292951 -0.123734 55 V 0.301234 -0.085611 56 V 0.302124 -0.106762 57 V 0.337430 -0.036239 Total kinetic energy from orbitals=-3.434124848001D+01 1|1| IMPERIAL COLLEGE-CHWS-147|FTS|RPM6|ZDO|C8H8O2S1|HZ4315|21-Mar-201 8|0||# opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=gri d=ultrafine pop=full gfprint||Title Card Required||0,1|C,2.8466578566, -0.7350735664,0.4409198187|C,1.7952561478,-1.4156606487,-0.0759350784| C,0.6533304429,-0.7218715585,-0.6576591704|C,0.6571865045,0.7378638071 ,-0.6399414213|C,1.8027257094,1.4112805426,-0.0416116605|C,2.850482090 8,0.712799199,0.4585004759|H,-0.6084789653,-2.4526522334,-0.7957861383 |H,3.7107226855,-1.2503098395,0.8592587398|H,1.7746365015,-2.505274205 6,-0.0893777135|C,-0.4885765256,-1.3978550529,-1.0150871001|C,-0.48109 25716,1.4283573652,-0.9807960296|H,1.787864048,2.500992978,-0.02859358 94|H,3.7172290199,1.2131542582,0.8891732628|H,-1.1718940059,1.11865415 48,-1.7592764646|O,-1.4301551241,-0.0153319936,1.7300138853|S,-1.81476 8084,0.0022617036,0.3591244597|O,-3.127965379,0.012473502,-0.195909457 7|H,-1.1776535089,-1.0657021598,-1.7858061588|H,-0.5954398427,2.478133 7481,-0.7359346595||Version=EM64W-G09RevD.01|State=1-A|HF=0.0040017|RM SD=9.606e-009|RMSF=4.088e-006|Dipole=1.2702024,0.005835,-0.7642832|PG= C01 [X(C8H8O2S1)]||@ SCIENCE IS LONG AND LIFE IS SHORT. DON MOSER IN THE FEBRUARY 1979 SMITHSONIAN Job cpu time: 0 days 0 hours 0 minutes 10.0 seconds. File lengths (MBytes): RWF= 29 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Mar 21 17:15:14 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: "\\icnas1.cc.ic.ac.uk\hz4315\3rd Year\3rd Year Comp Labs\Haaris\Exercise 3\Cheletropic\TS\TS\MIN(TS-PM6).chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,2.8466578566,-0.7350735664,0.4409198187 C,0,1.7952561478,-1.4156606487,-0.0759350784 C,0,0.6533304429,-0.7218715585,-0.6576591704 C,0,0.6571865045,0.7378638071,-0.6399414213 C,0,1.8027257094,1.4112805426,-0.0416116605 C,0,2.8504820908,0.712799199,0.4585004759 H,0,-0.6084789653,-2.4526522334,-0.7957861383 H,0,3.7107226855,-1.2503098395,0.8592587398 H,0,1.7746365015,-2.5052742056,-0.0893777135 C,0,-0.4885765256,-1.3978550529,-1.0150871001 C,0,-0.4810925716,1.4283573652,-0.9807960296 H,0,1.787864048,2.500992978,-0.0285935894 H,0,3.7172290199,1.2131542582,0.8891732628 H,0,-1.1718940059,1.1186541548,-1.7592764646 O,0,-1.4301551241,-0.0153319936,1.7300138853 S,0,-1.814768084,0.0022617036,0.3591244597 O,0,-3.127965379,0.012473502,-0.1959094577 H,0,-1.1776535089,-1.0657021598,-1.7858061588 H,0,-0.5954398427,2.4781337481,-0.7359346595 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3549 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.448 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.0895 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4573 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.0899 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4598 calculate D2E/DX2 analytically ! ! R7 R(3,10) 1.3743 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4573 calculate D2E/DX2 analytically ! ! R9 R(4,11) 1.3743 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3549 calculate D2E/DX2 analytically ! ! R11 R(5,12) 1.0899 calculate D2E/DX2 analytically ! ! R12 R(6,13) 1.0895 calculate D2E/DX2 analytically ! ! R13 R(7,10) 1.084 calculate D2E/DX2 analytically ! ! R14 R(10,16) 2.368 calculate D2E/DX2 analytically ! ! R15 R(10,18) 1.0859 calculate D2E/DX2 analytically ! ! R16 R(11,14) 1.0859 calculate D2E/DX2 analytically ! ! R17 R(11,16) 2.3681 calculate D2E/DX2 analytically ! ! R18 R(11,19) 1.084 calculate D2E/DX2 analytically ! ! R19 R(14,16) 2.4794 calculate D2E/DX2 analytically ! ! R20 R(15,16) 1.4239 calculate D2E/DX2 analytically ! ! R21 R(16,17) 1.4257 calculate D2E/DX2 analytically ! ! R22 R(16,18) 2.4794 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.5942 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 121.6236 calculate D2E/DX2 analytically ! ! A3 A(6,1,8) 117.7816 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 121.4123 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 121.4376 calculate D2E/DX2 analytically ! ! A6 A(3,2,9) 117.1426 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 117.9775 calculate D2E/DX2 analytically ! ! A8 A(2,3,10) 121.3817 calculate D2E/DX2 analytically ! ! A9 A(4,3,10) 119.8145 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 117.9772 calculate D2E/DX2 analytically ! ! A11 A(3,4,11) 119.8152 calculate D2E/DX2 analytically ! ! A12 A(5,4,11) 121.3814 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 121.4124 calculate D2E/DX2 analytically ! ! A14 A(4,5,12) 117.1425 calculate D2E/DX2 analytically ! ! A15 A(6,5,12) 121.4376 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 120.5942 calculate D2E/DX2 analytically ! ! A17 A(1,6,13) 117.7816 calculate D2E/DX2 analytically ! ! A18 A(5,6,13) 121.6235 calculate D2E/DX2 analytically ! ! A19 A(3,10,7) 121.1927 calculate D2E/DX2 analytically ! ! A20 A(3,10,16) 91.3514 calculate D2E/DX2 analytically ! ! A21 A(3,10,18) 124.1535 calculate D2E/DX2 analytically ! ! A22 A(7,10,16) 113.327 calculate D2E/DX2 analytically ! ! A23 A(7,10,18) 111.7796 calculate D2E/DX2 analytically ! ! A24 A(4,11,14) 124.1545 calculate D2E/DX2 analytically ! ! A25 A(4,11,16) 91.3499 calculate D2E/DX2 analytically ! ! A26 A(4,11,19) 121.193 calculate D2E/DX2 analytically ! ! A27 A(14,11,19) 111.7795 calculate D2E/DX2 analytically ! ! A28 A(16,11,19) 113.3271 calculate D2E/DX2 analytically ! ! A29 A(10,16,11) 73.2796 calculate D2E/DX2 analytically ! ! A30 A(10,16,14) 67.987 calculate D2E/DX2 analytically ! ! A31 A(10,16,15) 113.5861 calculate D2E/DX2 analytically ! ! A32 A(10,16,17) 107.107 calculate D2E/DX2 analytically ! ! A33 A(11,16,15) 113.5824 calculate D2E/DX2 analytically ! ! A34 A(11,16,17) 107.1066 calculate D2E/DX2 analytically ! ! A35 A(11,16,18) 67.9864 calculate D2E/DX2 analytically ! ! A36 A(14,16,15) 139.2983 calculate D2E/DX2 analytically ! ! A37 A(14,16,17) 84.4322 calculate D2E/DX2 analytically ! ! A38 A(14,16,18) 52.277 calculate D2E/DX2 analytically ! ! A39 A(15,16,17) 128.5854 calculate D2E/DX2 analytically ! ! A40 A(15,16,18) 139.3024 calculate D2E/DX2 analytically ! ! A41 A(17,16,18) 84.4325 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 1.4899 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,9) -179.5351 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,3) -178.8018 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,9) 0.1732 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -0.0002 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,13) 179.7191 calculate D2E/DX2 analytically ! ! D7 D(8,1,6,5) -179.7194 calculate D2E/DX2 analytically ! ! D8 D(8,1,6,13) -0.0001 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) -1.4519 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,10) -171.0206 calculate D2E/DX2 analytically ! ! D11 D(9,2,3,4) 179.5308 calculate D2E/DX2 analytically ! ! D12 D(9,2,3,10) 9.9621 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) -0.0004 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,11) -169.7387 calculate D2E/DX2 analytically ! ! D15 D(10,3,4,5) 169.7375 calculate D2E/DX2 analytically ! ! D16 D(10,3,4,11) -0.0008 calculate D2E/DX2 analytically ! ! D17 D(2,3,10,7) 5.4199 calculate D2E/DX2 analytically ! ! D18 D(2,3,10,16) 123.9298 calculate D2E/DX2 analytically ! ! D19 D(2,3,10,18) -153.7889 calculate D2E/DX2 analytically ! ! D20 D(4,3,10,7) -163.9604 calculate D2E/DX2 analytically ! ! D21 D(4,3,10,16) -45.4505 calculate D2E/DX2 analytically ! ! D22 D(4,3,10,18) 36.8308 calculate D2E/DX2 analytically ! ! D23 D(3,4,5,6) 1.4524 calculate D2E/DX2 analytically ! ! D24 D(3,4,5,12) -179.5304 calculate D2E/DX2 analytically ! ! D25 D(11,4,5,6) 171.0216 calculate D2E/DX2 analytically ! ! D26 D(11,4,5,12) -9.9612 calculate D2E/DX2 analytically ! ! D27 D(3,4,11,14) -36.8275 calculate D2E/DX2 analytically ! ! D28 D(3,4,11,16) 45.4502 calculate D2E/DX2 analytically ! ! D29 D(3,4,11,19) 163.9593 calculate D2E/DX2 analytically ! ! D30 D(5,4,11,14) 153.7917 calculate D2E/DX2 analytically ! ! D31 D(5,4,11,16) -123.9306 calculate D2E/DX2 analytically ! ! D32 D(5,4,11,19) -5.4215 calculate D2E/DX2 analytically ! ! D33 D(4,5,6,1) -1.4898 calculate D2E/DX2 analytically ! ! D34 D(4,5,6,13) 178.8018 calculate D2E/DX2 analytically ! ! D35 D(12,5,6,1) 179.5352 calculate D2E/DX2 analytically ! ! D36 D(12,5,6,13) -0.1731 calculate D2E/DX2 analytically ! ! D37 D(3,10,16,11) 50.4058 calculate D2E/DX2 analytically ! ! D38 D(3,10,16,14) 77.1664 calculate D2E/DX2 analytically ! ! D39 D(3,10,16,15) -58.5387 calculate D2E/DX2 analytically ! ! D40 D(3,10,16,17) 153.638 calculate D2E/DX2 analytically ! ! D41 D(7,10,16,11) 175.46 calculate D2E/DX2 analytically ! ! D42 D(7,10,16,14) -157.7794 calculate D2E/DX2 analytically ! ! D43 D(7,10,16,15) 66.5155 calculate D2E/DX2 analytically ! ! D44 D(7,10,16,17) -81.3078 calculate D2E/DX2 analytically ! ! D45 D(4,11,16,10) -50.406 calculate D2E/DX2 analytically ! ! D46 D(4,11,16,15) 58.5432 calculate D2E/DX2 analytically ! ! D47 D(4,11,16,17) -153.6387 calculate D2E/DX2 analytically ! ! D48 D(4,11,16,18) -77.1668 calculate D2E/DX2 analytically ! ! D49 D(19,11,16,10) -175.4597 calculate D2E/DX2 analytically ! ! D50 D(19,11,16,15) -66.5106 calculate D2E/DX2 analytically ! ! D51 D(19,11,16,17) 81.3075 calculate D2E/DX2 analytically ! ! D52 D(19,11,16,18) 157.7794 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 2.846658 -0.735074 0.440920 2 6 0 1.795256 -1.415661 -0.075935 3 6 0 0.653330 -0.721872 -0.657659 4 6 0 0.657187 0.737864 -0.639941 5 6 0 1.802726 1.411281 -0.041612 6 6 0 2.850482 0.712799 0.458500 7 1 0 -0.608479 -2.452652 -0.795786 8 1 0 3.710723 -1.250310 0.859259 9 1 0 1.774637 -2.505274 -0.089378 10 6 0 -0.488577 -1.397855 -1.015087 11 6 0 -0.481093 1.428357 -0.980796 12 1 0 1.787864 2.500993 -0.028594 13 1 0 3.717229 1.213154 0.889173 14 1 0 -1.171894 1.118654 -1.759276 15 8 0 -1.430155 -0.015332 1.730014 16 16 0 -1.814768 0.002262 0.359124 17 8 0 -3.127965 0.012474 -0.195909 18 1 0 -1.177654 -1.065702 -1.785806 19 1 0 -0.595440 2.478134 -0.735935 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354911 0.000000 3 C 2.453107 1.457306 0.000000 4 C 2.851594 2.500195 1.459848 0.000000 5 C 2.435050 2.827159 2.500192 1.457309 0.000000 6 C 1.447985 2.435049 2.851590 2.453110 1.354910 7 H 4.051850 2.715047 2.146356 3.435926 4.616564 8 H 1.089534 2.137976 3.453684 3.940117 3.396481 9 H 2.136365 1.089892 2.181925 3.474156 3.916947 10 C 3.699057 2.469456 1.374285 2.452509 3.753527 11 C 4.216116 3.753528 2.452512 1.374279 2.469450 12 H 3.437094 3.916947 3.474154 2.181926 1.089892 13 H 2.180463 3.396481 3.940113 3.453687 2.137975 14 H 4.942260 4.249749 2.816476 2.177946 3.447371 15 O 4.524480 3.952929 3.246705 3.246689 3.952898 16 S 4.720090 3.902827 2.765814 2.765828 3.902843 17 O 6.054792 5.127579 3.879520 3.879527 5.127590 18 H 4.611150 3.447364 2.177943 2.816468 4.249743 19 H 4.853630 4.616564 3.435926 2.146352 2.715043 6 7 8 9 10 6 C 0.000000 7 H 4.853631 0.000000 8 H 2.180463 4.779153 0.000000 9 H 3.437093 2.486166 2.494650 0.000000 10 C 4.216116 1.084005 4.600984 2.684297 0.000000 11 C 3.699052 3.887505 5.303996 4.621298 2.826430 12 H 2.136365 5.556046 4.307893 5.006654 4.621295 13 H 1.089534 5.915148 2.463654 4.307893 5.303996 14 H 4.611156 3.741655 6.025667 4.960188 2.711745 15 O 4.524464 3.604906 5.358359 4.447548 3.214579 16 S 4.720095 2.969100 5.687716 4.401445 2.368030 17 O 6.054795 3.575543 7.033893 5.512341 3.102652 18 H 4.942252 1.796588 5.561175 3.696790 1.085892 19 H 4.051846 4.931166 5.915147 5.556046 3.887497 11 12 13 14 15 11 C 0.000000 12 H 2.684288 0.000000 13 H 4.600978 2.494649 0.000000 14 H 1.085889 3.696795 5.561182 0.000000 15 O 3.214568 4.447498 5.358335 3.678012 0.000000 16 S 2.368085 4.401470 5.687724 2.479363 1.423929 17 O 3.102694 5.512359 7.033898 2.737511 2.567589 18 H 2.711747 4.960182 6.025660 2.184525 3.678046 19 H 1.084003 2.486160 4.779149 1.796584 3.604861 16 17 18 19 16 S 0.000000 17 O 1.425712 0.000000 18 H 2.479353 2.737508 0.000000 19 H 2.969151 3.575583 3.741654 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 2.852831 -0.723998 0.446451 2 6 0 1.801639 -1.413585 -0.058770 3 6 0 0.656041 -0.729928 -0.645252 4 6 0 0.656045 0.729920 -0.645266 5 6 0 1.801648 1.413575 -0.058787 6 6 0 2.852834 0.723987 0.446444 7 1 0 -0.601557 -2.465583 -0.758361 8 1 0 3.719579 -1.231832 0.868274 9 1 0 1.783894 -2.503332 -0.058921 10 6 0 -0.485168 -1.413214 -0.990828 11 6 0 -0.485142 1.413216 -0.990868 12 1 0 1.783910 2.503322 -0.058950 13 1 0 3.719585 1.231822 0.868263 14 1 0 -1.177550 1.092258 -1.763340 15 8 0 -1.421830 0.000061 1.740259 16 16 0 -1.810786 -0.000014 0.370483 17 8 0 -3.125740 -0.000010 -0.180471 18 1 0 -1.177545 -1.092267 -1.763335 19 1 0 -0.601531 2.465584 -0.758406 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0052632 0.7011199 0.6546371 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 5.391068413800 -1.368157005119 0.843670948739 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 3.404603856732 -2.671287601256 -0.111059637893 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 1.239737718017 -1.379364677473 -1.219348839963 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 1.239744719415 1.379348200798 -1.219376114002 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 3.404621007278 2.671269437911 -0.111091663124 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 5.391074471541 1.368137233891 0.843656922763 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 -1.136778796193 -4.659276255789 -1.433094590344 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 7.028986409504 -2.327825975483 1.640799357441 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 3.371071420581 -4.730611124290 -0.111343640705 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 -0.916833943882 -2.670588305027 -1.872393501352 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 -0.916786100677 2.670590987956 -1.872470019104 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 3.371101042684 4.730593120067 -0.111399721453 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 7.028996051173 2.327805961275 1.640779547659 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H14 Shell 14 S 6 bf 38 - 38 -2.225247593118 2.064068114497 -3.332228793506 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 O15 Shell 15 SP 6 bf 39 - 42 -2.686869175064 0.000114734692 3.288613140836 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 S16 Shell 16 SPD 6 bf 43 - 51 -3.421890095377 -0.000025524458 0.700110829888 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 O17 Shell 17 SP 6 bf 52 - 55 -5.906793457642 -0.000018117286 -0.341039871146 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 -2.225237893765 -2.064085878903 -3.332219702106 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 -1.136728906520 4.659277860626 -1.433180469098 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 337.7115057478 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: "\\icnas1.cc.ic.ac.uk\hz4315\3rd Year\3rd Year Comp Labs\Haaris\Exercise 3\Cheletropic\TS\TS\MIN(TS-PM6).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.400173657027E-02 A.U. after 2 cycles NFock= 1 Conv=0.68D-09 -V/T= 1.0001 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=3.33D-01 Max=5.93D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=7.36D-02 Max=1.04D+00 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=2.29D-02 Max=1.83D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=6.93D-03 Max=8.52D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.30D-03 Max=1.41D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=2.83D-04 Max=2.73D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=1.09D-04 Max=8.99D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=2.58D-05 Max=2.82D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 60 RMS=4.67D-06 Max=3.92D-05 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=7.86D-07 Max=6.53D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 14 RMS=1.30D-07 Max=1.28D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 2 RMS=3.09D-08 Max=3.45D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=4.97D-09 Max=4.02D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. Isotropic polarizability for W= 0.000000 109.97 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 -- -1.17909 -1.10952 -1.09179 -1.03167 -0.99733 Alpha occ. eigenvalues -- -0.91014 -0.85897 -0.78218 -0.73673 -0.73125 Alpha occ. eigenvalues -- -0.64087 -0.61989 -0.60120 -0.55495 -0.55254 Alpha occ. eigenvalues -- -0.54159 -0.53717 -0.53272 -0.52192 -0.51225 Alpha occ. eigenvalues -- -0.48192 -0.46679 -0.44362 -0.43514 -0.43166 Alpha occ. eigenvalues -- -0.41521 -0.39890 -0.32945 -0.32943 Alpha virt. eigenvalues -- -0.05484 -0.01558 0.01625 0.02778 0.04674 Alpha virt. eigenvalues -- 0.08205 0.10205 0.13077 0.13406 0.14856 Alpha virt. eigenvalues -- 0.15965 0.16994 0.17580 0.18357 0.19662 Alpha virt. eigenvalues -- 0.19752 0.20191 0.20424 0.20817 0.21388 Alpha virt. eigenvalues -- 0.21510 0.21532 0.22060 0.28954 0.29295 Alpha virt. eigenvalues -- 0.30123 0.30212 0.33743 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17909 -1.10952 -1.09179 -1.03167 -0.99733 1 1 C 1S 0.00847 0.29617 -0.04783 0.38777 0.17280 2 1PX -0.00569 -0.09897 0.01417 -0.03797 -0.07633 3 1PY 0.00161 0.04477 -0.00723 0.06444 -0.11991 4 1PZ -0.00227 -0.04783 0.00738 -0.01981 -0.03667 5 2 C 1S 0.01806 0.32673 -0.04902 0.17464 0.38234 6 1PX -0.00965 -0.01727 -0.00023 0.15219 -0.03734 7 1PY 0.00713 0.11650 -0.01664 0.06355 0.00331 8 1PZ -0.00276 -0.00815 0.00171 0.06943 -0.01755 9 3 C 1S 0.06066 0.41303 -0.05960 -0.25026 0.30073 10 1PX -0.02543 0.02945 -0.00347 0.18556 0.00027 11 1PY 0.01004 0.06034 -0.00581 -0.02707 -0.20439 12 1PZ 0.00349 0.03334 0.00416 0.06584 0.01898 13 4 C 1S 0.06067 0.41303 -0.05960 -0.25027 -0.30073 14 1PX -0.02543 0.02945 -0.00347 0.18556 -0.00027 15 1PY -0.01004 -0.06034 0.00581 0.02707 -0.20439 16 1PZ 0.00349 0.03334 0.00416 0.06584 -0.01897 17 5 C 1S 0.01806 0.32673 -0.04902 0.17464 -0.38234 18 1PX -0.00965 -0.01727 -0.00023 0.15219 0.03734 19 1PY -0.00713 -0.11650 0.01664 -0.06355 0.00331 20 1PZ -0.00276 -0.00814 0.00171 0.06943 0.01755 21 6 C 1S 0.00847 0.29617 -0.04783 0.38777 -0.17280 22 1PX -0.00569 -0.09897 0.01417 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1PX 1.05872 34 1PY 1.13172 35 1PZ 1.08880 36 12 H 1S 0.84451 37 13 H 1S 0.84977 38 14 H 1S 0.82430 39 15 O 1S 1.87481 40 1PX 1.66809 41 1PY 1.63616 42 1PZ 1.46484 43 16 S 1S 1.80182 44 1PX 0.81611 45 1PY 0.75529 46 1PZ 0.80753 47 1D 0 0.10735 48 1D+1 0.20230 49 1D-1 0.05505 50 1D+2 0.06771 51 1D-2 0.04650 52 17 O 1S 1.87419 53 1PX 1.51519 54 1PY 1.64439 55 1PZ 1.63909 56 18 H 1S 0.82430 57 19 H 1S 0.83412 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.125514 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.172169 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.948800 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.948779 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.172174 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.125509 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 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0.000000 0.849773 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.844514 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.412614 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.412627 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.844513 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 S 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 0.849773 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.824297 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.643891 0.000000 0.000000 0.000000 16 S 0.000000 0.000000 0.000000 4.659668 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.672857 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.824297 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 O 0.000000 16 S 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.834115 Mulliken charges: 1 1 C -0.125514 2 C -0.172169 3 C 0.051200 4 C 0.051221 5 C -0.172174 6 C -0.125509 7 H 0.165883 8 H 0.150227 9 H 0.155486 10 C -0.412614 11 C -0.412627 12 H 0.155487 13 H 0.150227 14 H 0.175703 15 O -0.643891 16 S 1.340332 17 O -0.672857 18 H 0.175703 19 H 0.165885 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.024714 2 C -0.016683 3 C 0.051200 4 C 0.051221 5 C -0.016687 6 C 0.024718 10 C -0.071028 11 C -0.071039 15 O -0.643891 16 S 1.340332 17 O -0.672857 APT charges: 1 1 C -0.161568 2 C -0.166466 3 C -0.081996 4 C -0.081928 5 C -0.166482 6 C -0.161546 7 H 0.220285 8 H 0.190463 9 H 0.179003 10 C -0.264697 11 C -0.264760 12 H 0.179005 13 H 0.190462 14 H 0.123273 15 O -0.792353 16 S 1.671491 17 O -0.955787 18 H 0.123270 19 H 0.220286 Sum of APT charges = -0.00004 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.028896 2 C 0.012537 3 C -0.081996 4 C -0.081928 5 C 0.012524 6 C 0.028916 10 C 0.078858 11 C 0.078798 15 O -0.792353 16 S 1.671491 17 O -0.955787 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.2224 Y= -0.0002 Z= -1.9529 Tot= 3.7679 N-N= 3.377115057478D+02 E-N=-6.035219448574D+02 KE=-3.434124847963D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.179092 -0.911278 2 O -1.109518 -1.101019 3 O -1.091792 -0.871276 4 O -1.031673 -1.024893 5 O -0.997330 -1.002863 6 O -0.910145 -0.910249 7 O -0.858970 -0.859475 8 O -0.782179 -0.777059 9 O -0.736732 -0.735604 10 O -0.731249 -0.607862 11 O -0.640870 -0.624416 12 O -0.619889 -0.575839 13 O -0.601198 -0.606868 14 O -0.554953 -0.472070 15 O -0.552545 -0.403009 16 O -0.541594 -0.426812 17 O -0.537174 -0.519992 18 O -0.532716 -0.426751 19 O -0.521923 -0.533826 20 O -0.512252 -0.481293 21 O -0.481916 -0.442143 22 O -0.466790 -0.448289 23 O -0.443617 -0.438849 24 O -0.435138 -0.269253 25 O -0.431656 -0.268672 26 O -0.415214 -0.381824 27 O -0.398904 -0.404882 28 O -0.329451 -0.290271 29 O -0.329426 -0.353988 30 V -0.054839 -0.293517 31 V -0.015583 -0.176822 32 V 0.016252 -0.263520 33 V 0.027783 -0.230592 34 V 0.046738 -0.097467 35 V 0.082053 -0.238586 36 V 0.102046 -0.037327 37 V 0.130767 -0.214236 38 V 0.134065 -0.206934 39 V 0.148556 -0.229274 40 V 0.159655 -0.195997 41 V 0.169938 -0.217924 42 V 0.175800 -0.197582 43 V 0.183567 -0.207582 44 V 0.196617 -0.235348 45 V 0.197517 -0.222738 46 V 0.201914 -0.240599 47 V 0.204241 -0.244153 48 V 0.208172 -0.268417 49 V 0.213879 -0.230408 50 V 0.215101 -0.230319 51 V 0.215317 -0.232410 52 V 0.220598 -0.224943 53 V 0.289543 -0.077369 54 V 0.292951 -0.123734 55 V 0.301234 -0.085611 56 V 0.302124 -0.106762 57 V 0.337430 -0.036239 Total kinetic energy from orbitals=-3.434124847963D+01 Exact polarizability: 160.777 0.002 107.373 19.761 -0.001 61.761 Approx polarizability: 131.063 0.001 83.332 27.285 0.000 56.606 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 --- -486.5286 -1.8528 -1.5587 -0.0181 0.0860 0.7818 Low frequencies --- 1.8834 73.6277 77.7235 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 39.2123605 77.6886781 29.4633343 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 -- -486.5286 73.6277 77.7235 Red. masses -- 5.9707 7.6310 6.2045 Frc consts -- 0.8327 0.0244 0.0221 IR Inten -- 10.1959 3.4687 1.5973 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 0.01 -0.19 0.00 0.21 -0.07 0.04 0.13 2 6 0.02 -0.01 0.03 -0.10 0.00 0.02 -0.11 0.05 0.21 3 6 -0.04 -0.05 -0.04 -0.03 0.00 -0.11 -0.03 0.04 0.06 4 6 -0.04 0.05 -0.04 -0.03 0.00 -0.11 0.03 0.04 -0.06 5 6 0.02 0.01 0.03 -0.10 0.00 0.02 0.11 0.05 -0.21 6 6 -0.01 0.02 0.01 -0.19 0.00 0.21 0.07 0.04 -0.13 7 1 0.27 -0.20 -0.38 -0.04 0.01 -0.17 -0.10 0.08 0.10 8 1 0.01 0.01 0.01 -0.26 0.00 0.35 -0.12 0.04 0.24 9 1 0.02 -0.02 0.02 -0.09 0.00 -0.01 -0.20 0.05 0.39 10 6 0.23 -0.16 -0.24 -0.03 0.01 -0.15 -0.05 0.07 0.05 11 6 0.23 0.16 -0.24 -0.03 -0.01 -0.15 0.05 0.07 -0.05 12 1 0.02 0.02 0.02 -0.09 0.00 -0.01 0.20 0.05 -0.39 13 1 0.01 -0.01 0.01 -0.26 0.00 0.35 0.12 0.04 -0.24 14 1 -0.16 -0.06 0.21 -0.01 -0.03 -0.16 -0.04 0.04 0.05 15 8 0.02 0.00 0.08 0.40 0.00 -0.12 0.00 -0.42 0.00 16 16 -0.16 0.00 0.17 0.10 0.00 -0.04 0.00 -0.03 0.00 17 8 -0.04 0.00 -0.03 -0.03 0.00 0.25 0.00 0.16 0.00 18 1 -0.16 0.06 0.21 -0.01 0.03 -0.16 0.04 0.04 -0.05 19 1 0.27 0.20 -0.38 -0.04 -0.01 -0.17 0.10 0.08 -0.10 4 5 6 A A A Frequencies -- 97.9584 149.9154 165.3568 Red. masses -- 6.5291 10.1536 4.0967 Frc consts -- 0.0369 0.1345 0.0660 IR Inten -- 4.4860 4.9899 16.5097 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.08 -0.06 0.18 0.00 -0.10 -0.04 0.01 0.10 2 6 0.15 -0.01 -0.08 0.07 0.00 0.12 -0.03 0.00 0.11 3 6 0.05 -0.10 -0.01 0.04 0.00 0.17 0.03 -0.02 -0.05 4 6 -0.05 -0.10 0.01 0.04 0.00 0.17 -0.03 -0.02 0.05 5 6 -0.15 -0.01 0.08 0.07 0.00 0.12 0.03 0.00 -0.11 6 6 -0.08 0.08 0.06 0.18 0.00 -0.10 0.04 0.01 -0.10 7 1 0.17 -0.18 0.07 0.06 0.00 0.03 0.14 -0.08 -0.40 8 1 0.16 0.14 -0.13 0.25 0.00 -0.25 -0.10 0.02 0.25 9 1 0.28 -0.01 -0.16 0.03 0.00 0.21 -0.08 0.00 0.23 10 6 0.09 -0.18 0.04 0.08 0.00 0.04 0.12 -0.05 -0.25 11 6 -0.09 -0.18 -0.04 0.08 0.00 0.04 -0.12 -0.05 0.25 12 1 -0.28 -0.01 0.16 0.03 0.00 0.21 0.08 0.00 -0.23 13 1 -0.16 0.14 0.13 0.25 0.00 -0.25 0.10 0.02 -0.25 14 1 -0.01 -0.22 -0.10 0.17 0.00 -0.03 -0.11 0.07 0.19 15 8 0.00 -0.12 0.00 0.17 0.00 -0.27 0.00 0.15 0.00 16 16 0.00 0.01 0.00 -0.21 0.00 -0.17 0.00 -0.08 0.00 17 8 0.00 0.45 0.00 -0.38 0.00 0.25 0.00 0.11 0.00 18 1 0.01 -0.22 0.10 0.17 0.00 -0.03 0.11 0.07 -0.19 19 1 -0.17 -0.18 -0.07 0.06 0.00 0.03 -0.14 -0.08 0.40 7 8 9 A A A Frequencies -- 227.6157 241.4124 287.6602 Red. masses -- 5.2897 13.2126 3.8464 Frc consts -- 0.1615 0.4537 0.1875 IR Inten -- 5.2499 83.7923 24.9383 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 -0.15 -0.01 -0.02 -0.06 -0.03 0.00 0.05 2 6 -0.14 -0.01 0.18 -0.06 0.04 -0.04 0.04 0.01 -0.11 3 6 -0.13 -0.01 0.15 -0.04 0.11 0.03 -0.03 -0.01 -0.01 4 6 -0.13 0.01 0.15 0.04 0.11 -0.03 -0.03 0.01 -0.01 5 6 -0.14 0.01 0.18 0.06 0.04 0.04 0.04 -0.01 -0.11 6 6 0.01 0.00 -0.15 0.01 -0.02 0.06 -0.03 0.00 0.05 7 1 -0.02 -0.07 -0.11 -0.17 0.17 0.30 0.11 -0.11 0.33 8 1 0.09 0.00 -0.32 0.01 -0.07 -0.15 -0.06 0.00 0.11 9 1 -0.24 0.00 0.37 -0.09 0.04 -0.10 0.12 0.01 -0.26 10 6 -0.04 -0.05 -0.03 -0.15 0.15 0.19 -0.01 -0.13 0.18 11 6 -0.04 0.05 -0.03 0.15 0.15 -0.19 -0.01 0.13 0.18 12 1 -0.24 0.00 0.37 0.09 0.04 0.10 0.12 -0.01 -0.26 13 1 0.09 0.00 -0.32 -0.01 -0.07 0.15 -0.06 0.00 0.11 14 1 -0.02 0.01 -0.03 -0.02 0.05 0.03 -0.15 0.28 0.25 15 8 0.20 0.00 -0.04 0.00 0.28 0.00 0.20 0.00 -0.08 16 16 0.06 0.00 0.01 0.00 -0.50 0.00 -0.08 0.00 0.02 17 8 0.16 0.00 -0.19 0.00 0.27 0.00 0.01 0.00 -0.17 18 1 -0.02 -0.01 -0.03 0.02 0.05 -0.03 -0.15 -0.28 0.25 19 1 -0.02 0.07 -0.11 0.17 0.17 -0.30 0.11 0.11 0.33 10 11 12 A A A Frequencies -- 366.2026 410.2196 442.5034 Red. masses -- 3.6329 2.5420 2.6365 Frc consts -- 0.2870 0.2520 0.3042 IR Inten -- 43.4860 0.5064 0.9952 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 0.03 -0.06 -0.08 0.09 -0.07 0.07 0.14 2 6 0.06 -0.02 -0.03 -0.03 0.02 -0.08 0.08 -0.01 -0.10 3 6 0.05 0.00 0.04 0.03 0.14 -0.06 0.01 -0.10 -0.08 4 6 0.05 0.00 0.04 -0.03 0.14 0.06 -0.01 -0.10 0.08 5 6 0.06 0.02 -0.03 0.03 0.02 0.08 -0.08 -0.01 0.10 6 6 0.03 0.00 0.03 0.06 -0.08 -0.09 0.07 0.07 -0.14 7 1 -0.27 0.21 -0.21 0.35 -0.06 0.18 -0.21 0.03 -0.03 8 1 0.03 0.00 0.04 -0.19 -0.14 0.29 -0.22 0.10 0.49 9 1 0.10 -0.02 -0.13 -0.12 0.02 -0.15 0.20 -0.01 -0.14 10 6 -0.07 0.22 -0.04 0.11 -0.04 0.07 -0.11 0.03 0.02 11 6 -0.07 -0.22 -0.04 -0.11 -0.04 -0.07 0.11 0.03 -0.02 12 1 0.10 0.02 -0.13 0.12 0.02 0.15 -0.20 -0.01 0.14 13 1 0.03 0.00 0.04 0.19 -0.14 -0.29 0.22 0.10 -0.49 14 1 0.05 -0.46 -0.06 0.06 -0.26 -0.14 0.10 0.13 -0.04 15 8 0.14 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 16 16 -0.11 0.00 0.09 0.00 0.00 0.00 0.00 -0.01 0.00 17 8 0.00 0.00 -0.14 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.05 0.46 -0.06 -0.06 -0.26 0.14 -0.10 0.13 0.04 19 1 -0.27 -0.21 -0.21 -0.35 -0.06 -0.18 0.21 0.03 0.03 13 14 15 A A A Frequencies -- 449.2641 486.3332 558.3637 Red. masses -- 2.9829 4.8319 6.7789 Frc consts -- 0.3547 0.6733 1.2452 IR Inten -- 47.0983 0.3609 1.1513 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.00 0.03 -0.14 0.13 -0.10 0.25 0.02 0.12 2 6 0.05 -0.03 -0.11 -0.16 0.11 -0.05 0.05 0.35 0.01 3 6 -0.10 -0.01 0.23 -0.18 -0.02 -0.09 -0.16 0.02 -0.05 4 6 -0.10 0.01 0.23 0.18 -0.02 0.09 -0.16 -0.02 -0.05 5 6 0.05 0.03 -0.11 0.16 0.11 0.05 0.05 -0.35 0.01 6 6 -0.04 0.00 0.03 0.14 0.13 0.10 0.25 -0.02 0.12 7 1 0.05 -0.09 -0.30 0.09 -0.19 0.00 -0.12 -0.06 -0.10 8 1 0.01 0.01 -0.06 -0.17 -0.02 -0.19 0.14 -0.20 0.05 9 1 0.24 -0.03 -0.49 -0.08 0.10 0.02 0.06 0.33 -0.03 10 6 0.00 -0.03 -0.04 -0.12 -0.17 -0.06 -0.14 -0.05 -0.08 11 6 0.00 0.03 -0.04 0.12 -0.17 0.06 -0.14 0.05 -0.08 12 1 0.24 0.03 -0.49 0.08 0.10 -0.02 0.06 -0.33 -0.03 13 1 0.01 -0.01 -0.06 0.17 -0.02 0.19 0.14 0.20 0.05 14 1 0.02 -0.09 -0.01 0.28 -0.35 -0.03 -0.15 0.06 -0.08 15 8 -0.04 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 16 16 0.05 0.00 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.02 0.00 0.04 0.00 0.00 0.00 0.01 0.00 0.00 18 1 0.02 0.09 -0.01 -0.28 -0.35 0.03 -0.15 -0.06 -0.08 19 1 0.05 0.09 -0.30 -0.09 -0.19 0.00 -0.12 0.06 -0.10 16 17 18 A A A Frequencies -- 708.2465 729.4118 741.3030 Red. masses -- 3.1353 1.1333 1.0747 Frc consts -- 0.9266 0.3552 0.3480 IR Inten -- 0.0285 3.3461 0.0047 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.00 0.06 -0.01 0.00 0.01 0.02 -0.01 0.00 2 6 0.00 0.02 -0.04 -0.02 0.01 0.02 0.01 0.00 0.01 3 6 -0.12 0.03 0.26 0.00 0.00 0.01 -0.01 0.00 0.02 4 6 0.12 0.03 -0.26 0.00 0.00 0.01 0.01 0.00 -0.02 5 6 0.00 0.02 0.04 -0.02 -0.01 0.02 -0.01 0.00 -0.01 6 6 0.04 0.00 -0.06 -0.01 0.00 0.01 -0.02 -0.01 0.00 7 1 -0.02 -0.06 -0.17 -0.19 0.10 0.38 0.22 -0.13 -0.45 8 1 -0.06 -0.03 0.07 0.09 0.00 -0.21 0.02 0.01 0.01 9 1 0.20 0.01 -0.53 0.09 0.00 -0.22 -0.02 0.00 0.06 10 6 0.02 -0.04 -0.03 0.02 -0.02 -0.05 -0.02 0.01 0.04 11 6 -0.02 -0.04 0.03 0.02 0.02 -0.05 0.02 0.01 -0.04 12 1 -0.20 0.01 0.53 0.09 0.00 -0.22 0.02 0.00 -0.06 13 1 0.06 -0.03 -0.07 0.09 0.00 -0.21 -0.02 0.01 -0.01 14 1 -0.16 0.06 0.12 0.27 0.15 -0.32 0.28 0.17 -0.34 15 8 0.00 0.00 0.00 0.01 0.00 0.03 0.00 0.00 0.00 16 16 0.00 0.00 0.00 -0.02 0.00 0.02 0.00 -0.01 0.00 17 8 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 18 1 0.16 0.06 -0.12 0.27 -0.15 -0.31 -0.28 0.17 0.34 19 1 0.02 -0.06 0.17 -0.19 -0.10 0.38 -0.22 -0.13 0.45 19 20 21 A A A Frequencies -- 813.0147 820.6272 859.5232 Red. masses -- 1.2593 5.6166 2.7382 Frc consts -- 0.4904 2.2285 1.1919 IR Inten -- 73.9772 2.3844 6.3428 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 0.05 0.27 -0.16 0.13 -0.05 0.03 -0.03 2 6 -0.03 0.00 0.06 0.06 0.22 0.03 -0.09 0.14 -0.05 3 6 0.02 0.00 -0.05 -0.11 0.01 -0.05 0.03 0.13 0.05 4 6 0.02 0.00 -0.05 0.11 0.01 0.05 0.03 -0.13 0.05 5 6 -0.03 0.00 0.06 -0.06 0.22 -0.03 -0.09 -0.14 -0.05 6 6 -0.02 0.00 0.05 -0.27 -0.16 -0.13 -0.05 -0.03 -0.03 7 1 0.13 -0.02 -0.11 -0.06 -0.03 0.09 0.53 0.03 -0.04 8 1 0.24 0.00 -0.49 0.29 -0.05 0.14 -0.14 -0.10 0.00 9 1 0.12 0.00 -0.26 -0.06 0.20 -0.09 -0.20 0.14 -0.09 10 6 0.00 0.03 0.02 -0.14 -0.05 -0.08 0.10 0.10 0.03 11 6 0.00 -0.03 0.02 0.14 -0.05 0.08 0.10 -0.10 0.03 12 1 0.12 0.00 -0.26 0.06 0.20 0.09 -0.20 -0.14 -0.09 13 1 0.24 0.00 -0.49 -0.29 -0.05 -0.14 -0.14 0.10 0.00 14 1 -0.20 -0.04 0.20 0.22 -0.25 0.07 0.13 0.14 -0.07 15 8 -0.01 0.00 -0.02 0.00 0.00 0.00 0.01 0.00 0.02 16 16 0.01 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 0.01 17 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 18 1 -0.20 0.04 0.20 -0.22 -0.25 -0.07 0.13 -0.14 -0.07 19 1 0.13 0.02 -0.11 0.06 -0.03 -0.09 0.53 -0.03 -0.04 22 23 24 A A A Frequencies -- 894.3095 944.5343 955.8837 Red. masses -- 1.4650 1.5137 1.6193 Frc consts -- 0.6903 0.7957 0.8718 IR Inten -- 1.1303 5.6575 7.1867 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.01 -0.06 0.04 -0.02 -0.02 0.02 0.02 -0.03 2 6 0.03 0.03 -0.10 0.02 -0.06 0.05 0.04 -0.09 0.00 3 6 -0.03 0.00 0.06 -0.02 0.01 0.01 -0.04 0.02 0.05 4 6 0.03 0.00 -0.06 -0.02 -0.01 0.01 0.04 0.02 -0.05 5 6 -0.03 0.03 0.10 0.02 0.06 0.05 -0.04 -0.09 0.00 6 6 -0.03 -0.01 0.06 0.04 0.02 -0.02 -0.02 0.02 0.03 7 1 -0.11 -0.02 -0.06 0.31 0.05 0.20 0.33 0.06 0.21 8 1 -0.16 -0.03 0.31 -0.04 0.04 0.22 -0.03 0.14 0.20 9 1 -0.27 0.03 0.48 0.13 -0.06 -0.15 0.05 -0.08 0.11 10 6 0.01 -0.03 0.01 -0.05 0.07 -0.07 -0.04 0.07 -0.07 11 6 -0.01 -0.03 -0.01 -0.05 -0.07 -0.07 0.04 0.07 0.07 12 1 0.27 0.03 -0.48 0.13 0.06 -0.15 -0.05 -0.08 -0.11 13 1 0.16 -0.03 -0.31 -0.04 -0.04 0.22 0.03 0.14 -0.20 14 1 -0.14 0.08 0.08 -0.30 0.39 0.01 0.30 -0.39 -0.01 15 8 0.00 0.00 0.00 0.01 0.00 0.03 0.00 0.00 0.00 16 16 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 -0.02 0.00 -0.01 0.00 0.00 0.00 18 1 0.14 0.08 -0.08 -0.30 -0.39 0.01 -0.30 -0.39 0.01 19 1 0.11 -0.02 0.06 0.31 -0.05 0.20 -0.33 0.06 -0.21 25 26 27 A A A Frequencies -- 956.6693 976.2056 985.6466 Red. masses -- 1.6689 2.9052 1.6946 Frc consts -- 0.8999 1.6312 0.9700 IR Inten -- 21.3213 194.9225 0.0189 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.01 0.07 0.02 0.01 -0.04 0.06 0.00 -0.13 2 6 0.06 -0.04 -0.08 -0.04 0.00 0.07 -0.05 0.01 0.08 3 6 -0.01 0.00 0.01 0.03 -0.02 -0.05 0.01 0.00 -0.03 4 6 -0.01 0.00 0.01 0.03 0.02 -0.05 -0.01 0.00 0.03 5 6 0.06 0.04 -0.08 -0.04 0.00 0.07 0.05 0.01 -0.08 6 6 -0.02 0.01 0.07 0.02 -0.01 -0.04 -0.06 0.00 0.13 7 1 0.18 -0.05 -0.07 0.02 -0.15 -0.39 -0.06 0.00 -0.02 8 1 0.19 0.03 -0.32 -0.08 0.01 0.17 -0.26 -0.03 0.51 9 1 -0.17 -0.03 0.43 0.19 -0.01 -0.30 0.15 0.01 -0.33 10 6 -0.04 0.00 -0.02 -0.03 -0.05 0.06 0.01 -0.01 0.01 11 6 -0.04 0.00 -0.02 -0.03 0.05 0.06 -0.01 -0.01 -0.01 12 1 -0.17 0.03 0.43 0.19 0.01 -0.30 -0.15 0.01 0.33 13 1 0.19 -0.03 -0.32 -0.08 -0.01 0.17 0.26 -0.03 -0.51 14 1 0.04 0.21 -0.16 0.25 -0.06 -0.17 -0.02 0.07 -0.03 15 8 0.03 0.00 0.09 0.07 0.00 0.20 0.00 0.00 0.00 16 16 0.01 0.00 -0.01 0.05 0.00 -0.04 0.00 0.00 0.00 17 8 -0.07 0.00 -0.04 -0.19 0.00 -0.09 0.00 0.00 0.00 18 1 0.03 -0.22 -0.16 0.25 0.06 -0.17 0.02 0.07 0.03 19 1 0.18 0.05 -0.07 0.02 0.15 -0.39 0.06 0.00 0.02 28 29 30 A A A Frequencies -- 1025.1451 1049.1260 1103.5180 Red. masses -- 1.7307 1.1966 1.8017 Frc consts -- 1.0716 0.7760 1.2927 IR Inten -- 38.3352 2.1928 3.3064 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 0.01 0.00 0.00 -0.08 0.15 -0.03 2 6 -0.01 0.03 -0.02 0.00 -0.01 0.01 0.02 0.06 0.01 3 6 -0.01 0.00 0.03 0.00 0.00 -0.03 0.01 -0.04 0.01 4 6 -0.01 0.00 0.03 0.00 0.00 0.03 0.01 0.04 0.01 5 6 -0.01 -0.03 -0.02 0.00 -0.01 -0.01 0.02 -0.06 0.01 6 6 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.08 -0.15 -0.03 7 1 -0.25 0.15 0.35 0.29 -0.11 -0.31 0.04 0.01 0.03 8 1 -0.02 -0.05 -0.03 0.01 0.03 0.02 0.02 0.31 0.01 9 1 -0.09 0.03 0.05 0.03 -0.01 -0.01 0.53 0.06 0.27 10 6 0.07 0.02 -0.04 -0.06 0.02 0.06 0.00 0.01 -0.01 11 6 0.07 -0.02 -0.04 0.06 0.02 -0.06 0.00 -0.01 -0.01 12 1 -0.09 -0.03 0.05 -0.03 -0.01 0.01 0.53 -0.06 0.27 13 1 -0.02 0.05 -0.03 -0.01 0.03 -0.02 0.02 -0.31 0.01 14 1 -0.30 -0.19 0.35 -0.32 -0.22 0.38 -0.05 0.03 0.02 15 8 0.03 0.00 0.08 0.00 0.00 0.00 0.00 0.00 0.00 16 16 0.06 0.00 -0.04 0.00 0.01 0.00 0.00 0.00 0.00 17 8 -0.11 0.00 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.30 0.19 0.35 0.32 -0.22 -0.38 -0.05 -0.03 0.02 19 1 -0.25 -0.15 0.36 -0.29 -0.11 0.31 0.04 -0.01 0.03 31 32 33 A A A Frequencies -- 1165.0158 1193.3616 1223.2044 Red. masses -- 1.3488 1.0583 17.7481 Frc consts -- 1.0786 0.8880 15.6458 IR Inten -- 11.2424 1.5618 220.8452 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.00 2 6 0.00 -0.07 0.00 0.02 0.01 0.01 0.00 -0.01 0.00 3 6 -0.04 0.07 -0.03 -0.02 0.04 -0.01 0.00 0.00 0.01 4 6 0.04 0.07 0.03 -0.02 -0.04 -0.01 0.00 0.00 0.01 5 6 0.00 -0.07 0.00 0.02 -0.01 0.01 0.00 0.01 0.00 6 6 -0.01 0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.00 7 1 -0.17 -0.03 -0.06 -0.03 0.00 0.00 0.05 -0.02 -0.02 8 1 0.24 0.51 0.11 0.26 0.57 0.13 -0.01 -0.02 0.01 9 1 -0.30 -0.06 -0.15 -0.26 0.02 -0.13 0.00 -0.01 0.02 10 6 -0.01 -0.05 0.01 0.01 0.00 0.00 -0.02 -0.01 -0.01 11 6 0.01 -0.05 -0.01 0.01 0.00 0.00 -0.02 0.01 -0.01 12 1 0.30 -0.06 0.15 -0.26 -0.02 -0.13 0.00 0.01 0.02 13 1 -0.24 0.51 -0.11 0.26 -0.57 0.13 -0.01 0.02 0.01 14 1 -0.03 0.05 0.01 0.01 -0.04 0.01 0.13 0.13 -0.19 15 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.15 0.00 -0.54 16 16 0.00 0.00 0.00 0.00 0.00 0.00 0.32 0.00 0.38 17 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.49 0.00 -0.20 18 1 0.03 0.05 -0.01 0.01 0.04 0.01 0.13 -0.13 -0.19 19 1 0.17 -0.03 0.06 -0.03 0.00 0.00 0.05 0.02 -0.02 34 35 36 A A A Frequencies -- 1268.8151 1304.7074 1314.1249 Red. masses -- 1.3218 1.1456 1.1768 Frc consts -- 1.2537 1.1490 1.1974 IR Inten -- 0.0139 13.4113 56.0182 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 0.00 0.00 0.02 0.00 -0.01 0.05 -0.01 2 6 -0.01 -0.03 0.00 0.04 -0.03 0.02 0.01 0.02 0.00 3 6 -0.05 0.08 -0.03 0.02 0.05 0.00 0.06 -0.01 0.03 4 6 0.05 0.08 0.03 -0.02 0.05 0.00 0.06 0.01 0.03 5 6 0.01 -0.03 0.00 -0.04 -0.03 -0.02 0.01 -0.02 0.00 6 6 0.00 -0.03 0.00 0.00 0.02 0.00 -0.01 -0.05 -0.01 7 1 -0.07 -0.01 0.00 -0.43 -0.01 -0.28 -0.38 -0.01 -0.26 8 1 0.05 0.07 0.02 -0.10 -0.20 -0.05 -0.05 -0.03 -0.02 9 1 0.61 -0.04 0.29 0.00 -0.02 0.00 -0.18 0.02 -0.09 10 6 0.00 -0.03 0.01 0.01 0.00 0.01 0.02 0.01 0.00 11 6 0.00 -0.03 -0.01 -0.01 0.00 -0.01 0.02 -0.01 0.00 12 1 -0.61 -0.04 -0.29 0.00 -0.02 0.00 -0.18 -0.02 -0.09 13 1 -0.05 0.07 -0.02 0.10 -0.20 0.05 -0.05 0.03 -0.02 14 1 -0.05 0.12 0.00 0.15 -0.39 0.02 -0.19 0.45 0.00 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 16 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 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 0.05 0.12 0.00 -0.15 -0.39 -0.02 -0.19 -0.45 0.00 19 1 0.07 -0.01 0.00 0.43 -0.01 0.28 -0.38 0.01 -0.26 37 38 39 A A A Frequencies -- 1354.7705 1381.9476 1449.3290 Red. masses -- 2.0053 1.9510 6.6482 Frc consts -- 2.1685 2.1952 8.2279 IR Inten -- 0.1101 1.9035 28.9141 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.07 0.02 -0.02 0.15 -0.01 -0.03 0.17 -0.02 2 6 0.10 -0.08 0.05 0.06 0.00 0.03 0.19 -0.11 0.10 3 6 -0.06 0.08 -0.04 0.05 -0.07 0.02 -0.17 0.36 -0.08 4 6 0.06 0.08 0.04 0.05 0.07 0.02 -0.17 -0.36 -0.08 5 6 -0.10 -0.08 -0.05 0.06 0.00 0.03 0.19 0.11 0.10 6 6 -0.04 0.07 -0.02 -0.02 -0.15 -0.01 -0.03 -0.17 -0.02 7 1 0.17 -0.04 0.14 0.26 -0.04 0.17 -0.26 0.03 -0.10 8 1 -0.20 -0.45 -0.10 -0.13 -0.14 -0.06 -0.22 -0.31 -0.11 9 1 -0.19 -0.05 -0.09 -0.47 0.02 -0.23 0.02 -0.04 0.00 10 6 -0.06 -0.06 -0.01 -0.07 -0.04 -0.03 0.04 -0.02 0.02 11 6 0.06 -0.06 0.01 -0.07 0.04 -0.03 0.04 0.02 0.02 12 1 0.19 -0.05 0.09 -0.47 -0.02 -0.23 0.02 0.04 0.00 13 1 0.20 -0.45 0.10 -0.13 0.14 -0.06 -0.22 0.31 -0.11 14 1 -0.10 0.31 0.02 0.01 -0.21 0.01 0.02 -0.07 0.02 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 16 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 0.10 0.31 -0.02 0.01 0.21 0.01 0.02 0.07 0.02 19 1 -0.17 -0.04 -0.14 0.26 0.04 0.17 -0.26 -0.03 -0.10 40 41 42 A A A Frequencies -- 1532.4379 1640.6265 1652.0231 Red. masses -- 7.0159 9.5787 9.8629 Frc consts -- 9.7073 15.1907 15.8593 IR Inten -- 73.3346 3.5657 2.3315 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.02 0.04 -0.09 -0.05 -0.04 0.28 0.32 0.14 2 6 -0.16 -0.05 -0.07 0.00 0.05 0.01 -0.29 -0.21 -0.14 3 6 0.28 0.26 0.09 0.43 0.17 0.16 -0.14 -0.06 -0.05 4 6 0.28 -0.26 0.09 -0.43 0.17 -0.16 -0.14 0.06 -0.05 5 6 -0.16 0.05 -0.07 0.00 0.05 -0.01 -0.29 0.21 -0.14 6 6 0.08 -0.02 0.04 0.08 -0.05 0.04 0.28 -0.32 0.14 7 1 -0.09 -0.12 0.06 0.06 -0.17 0.06 -0.01 0.06 -0.03 8 1 0.10 0.08 0.04 0.00 0.12 -0.01 0.19 0.04 0.10 9 1 0.24 -0.04 0.09 0.09 0.03 0.03 -0.04 -0.18 -0.01 10 6 -0.17 -0.19 -0.11 -0.31 -0.19 -0.11 0.13 0.07 0.05 11 6 -0.17 0.19 -0.11 0.31 -0.19 0.11 0.13 -0.07 0.05 12 1 0.24 0.04 0.09 -0.09 0.03 -0.03 -0.04 0.18 -0.01 13 1 0.10 -0.08 0.04 0.00 0.12 0.01 0.19 -0.04 0.10 14 1 -0.24 -0.21 0.14 0.18 0.11 0.07 0.08 0.04 0.04 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 16 -0.02 0.00 0.02 0.00 0.01 0.00 0.00 0.00 0.00 17 8 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.24 0.21 0.14 -0.18 0.11 -0.07 0.08 -0.04 0.04 19 1 -0.09 0.12 0.06 -0.06 -0.17 -0.06 -0.01 -0.06 -0.03 43 44 45 A A A Frequencies -- 1729.2849 2698.7269 2702.1279 Red. masses -- 9.5878 1.0940 1.0953 Frc consts -- 16.8928 4.6943 4.7117 IR Inten -- 0.4876 17.2368 90.0392 Atom AN X Y Z X Y Z X Y Z 1 6 0.33 0.22 0.16 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.37 -0.16 -0.18 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.10 0.00 0.04 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.10 0.00 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.37 -0.16 0.18 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.33 0.22 -0.16 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.01 -0.02 0.00 0.07 0.36 -0.07 0.07 0.38 -0.07 8 1 0.03 -0.27 0.02 -0.01 0.01 0.00 0.00 0.00 0.00 9 1 0.08 -0.17 0.03 0.00 -0.03 0.00 0.00 -0.02 0.00 10 6 -0.01 -0.02 -0.01 0.03 -0.04 0.04 0.03 -0.04 0.04 11 6 0.01 -0.02 0.01 -0.03 -0.04 -0.04 0.03 0.04 0.04 12 1 -0.08 -0.17 -0.03 0.00 -0.03 0.00 0.00 0.02 0.00 13 1 -0.03 -0.27 -0.02 0.01 0.01 0.00 0.00 0.00 0.00 14 1 0.01 0.00 -0.02 0.39 0.15 0.42 -0.38 -0.14 -0.42 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 16 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 0.00 0.02 -0.39 0.15 -0.42 -0.38 0.14 -0.41 19 1 -0.01 -0.02 0.00 -0.07 0.36 0.07 0.07 -0.38 -0.07 46 47 48 A A A Frequencies -- 2744.0354 2748.4192 2753.7105 Red. masses -- 1.0696 1.0690 1.0716 Frc consts -- 4.7450 4.7575 4.7877 IR Inten -- 43.4857 53.1467 58.9158 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.02 -0.02 -0.03 0.01 -0.01 0.03 -0.02 0.01 2 6 0.00 -0.03 0.00 0.00 -0.04 0.00 0.00 -0.04 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 -0.03 0.00 0.00 0.04 0.00 0.00 -0.04 0.00 6 6 0.03 0.02 0.02 -0.03 -0.01 -0.01 -0.03 -0.02 -0.01 7 1 0.00 0.01 0.00 0.00 -0.03 0.01 -0.02 -0.16 0.04 8 1 0.42 -0.24 0.21 0.33 -0.19 0.16 -0.36 0.20 -0.17 9 1 0.01 0.46 0.00 0.01 0.57 0.00 0.01 0.51 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 12 1 -0.01 0.46 0.00 0.01 -0.57 0.00 -0.01 0.51 0.00 13 1 -0.42 -0.24 -0.21 0.33 0.19 0.16 0.36 0.20 0.17 14 1 0.02 0.01 0.02 -0.03 -0.01 -0.03 0.08 0.04 0.09 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.02 0.01 -0.02 -0.03 0.01 -0.03 -0.08 0.04 -0.09 19 1 0.00 0.01 0.00 0.00 0.03 0.01 0.02 -0.16 -0.04 49 50 51 A A A Frequencies -- 2761.0129 2761.6556 2770.5860 Red. masses -- 1.0554 1.0757 1.0578 Frc consts -- 4.7403 4.8335 4.7838 IR Inten -- 421.1218 249.4005 21.1300 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.00 -0.04 0.02 -0.02 0.01 -0.01 0.01 2 6 0.00 -0.01 0.00 0.00 0.03 0.00 0.00 -0.02 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 -0.01 0.00 0.00 -0.03 0.00 0.00 0.02 0.00 6 6 -0.01 -0.01 0.00 -0.04 -0.02 -0.02 0.01 0.01 0.01 7 1 0.07 0.56 -0.12 0.03 0.23 -0.05 0.06 0.52 -0.12 8 1 -0.10 0.06 -0.05 0.43 -0.25 0.21 -0.16 0.09 -0.08 9 1 0.00 0.15 0.00 -0.01 -0.36 0.00 0.00 0.20 0.00 10 6 -0.02 -0.03 -0.01 -0.01 -0.01 -0.01 -0.02 -0.03 -0.01 11 6 0.02 -0.03 0.01 -0.01 0.01 -0.01 -0.02 0.03 -0.01 12 1 0.00 0.15 0.00 -0.01 0.36 0.00 0.00 -0.20 0.00 13 1 0.10 0.06 0.05 0.43 0.25 0.21 -0.16 -0.09 -0.08 14 1 -0.23 -0.11 -0.26 0.11 0.05 0.12 0.23 0.11 0.26 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 16 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 0.23 -0.11 0.26 0.11 -0.05 0.12 0.23 -0.11 0.26 19 1 -0.07 0.55 0.12 0.03 -0.23 -0.05 0.06 -0.52 -0.12 ------------------- - 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 8 and mass 15.99491 Atom 16 has atomic number 16 and mass 31.97207 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 -- 900.002152574.083582756.85771 X 0.99977 0.00000 0.02126 Y 0.00000 1.00000 0.00000 Z -0.02126 0.00000 0.99977 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09624 0.03365 0.03142 Rotational constants (GHZ): 2.00526 0.70112 0.65464 1 imaginary frequencies ignored. Zero-point vibrational energy 345405.2 (Joules/Mol) 82.55383 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 105.93 111.83 140.94 215.69 237.91 (Kelvin) 327.49 347.34 413.88 526.88 590.21 636.66 646.39 699.72 803.36 1019.01 1049.46 1066.57 1169.75 1180.70 1236.66 1286.71 1358.97 1375.30 1376.43 1404.54 1418.12 1474.95 1509.46 1587.71 1676.20 1716.98 1759.92 1825.54 1877.18 1890.73 1949.21 1988.31 2085.26 2204.83 2360.49 2376.89 2488.05 3882.86 3887.75 3948.05 3954.36 3961.97 3972.48 3973.40 3986.25 Zero-point correction= 0.131558 (Hartree/Particle) Thermal correction to Energy= 0.141999 Thermal correction to Enthalpy= 0.142943 Thermal correction to Gibbs Free Energy= 0.095059 Sum of electronic and zero-point Energies= 0.135560 Sum of electronic and thermal Energies= 0.146000 Sum of electronic and thermal Enthalpies= 0.146944 Sum of electronic and thermal Free Energies= 0.099061 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 89.105 38.333 100.779 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 30.236 Vibrational 87.328 32.372 29.278 Vibration 1 0.599 1.966 4.054 Vibration 2 0.599 1.964 3.948 Vibration 3 0.603 1.951 3.495 Vibration 4 0.618 1.903 2.673 Vibration 5 0.624 1.885 2.488 Vibration 6 0.651 1.799 1.898 Vibration 7 0.658 1.777 1.792 Vibration 8 0.685 1.697 1.488 Vibration 9 0.739 1.542 1.096 Vibration 10 0.774 1.448 0.926 Vibration 11 0.802 1.377 0.819 Vibration 12 0.808 1.363 0.798 Vibration 13 0.842 1.280 0.693 Vibration 14 0.914 1.121 0.527 Q Log10(Q) Ln(Q) Total Bot 0.188719D-43 -43.724185 -100.678657 Total V=0 0.613932D+17 16.788120 38.656075 Vib (Bot) 0.243677D-57 -57.613186 -132.659263 Vib (Bot) 1 0.279974D+01 0.447118 1.029528 Vib (Bot) 2 0.265062D+01 0.423347 0.974792 Vib (Bot) 3 0.209587D+01 0.321364 0.739968 Vib (Bot) 4 0.135259D+01 0.131166 0.302021 Vib (Bot) 5 0.122056D+01 0.086558 0.199307 Vib (Bot) 6 0.866210D+00 -0.062377 -0.143628 Vib (Bot) 7 0.811700D+00 -0.090605 -0.208625 Vib (Bot) 8 0.665634D+00 -0.176764 -0.407015 Vib (Bot) 9 0.498438D+00 -0.302389 -0.696276 Vib (Bot) 10 0.431216D+00 -0.365305 -0.841147 Vib (Bot) 11 0.389887D+00 -0.409062 -0.941899 Vib (Bot) 12 0.381935D+00 -0.418011 -0.962505 Vib (Bot) 13 0.342020D+00 -0.465948 -1.072886 Vib (Bot) 14 0.278797D+00 -0.554712 -1.277272 Vib (V=0) 0.792719D+03 2.899119 6.675469 Vib (V=0) 1 0.334404D+01 0.524272 1.207180 Vib (V=0) 2 0.319736D+01 0.504792 1.162326 Vib (V=0) 3 0.265469D+01 0.424013 0.976326 Vib (V=0) 4 0.194205D+01 0.288260 0.663742 Vib (V=0) 5 0.181900D+01 0.259833 0.598287 Vib (V=0) 6 0.150016D+01 0.176137 0.405571 Vib (V=0) 7 0.145334D+01 0.162367 0.373864 Vib (V=0) 8 0.133251D+01 0.124670 0.287063 Vib (V=0) 9 0.120600D+01 0.081349 0.187312 Vib (V=0) 10 0.116026D+01 0.064556 0.148647 Vib (V=0) 11 0.113404D+01 0.054630 0.125790 Vib (V=0) 12 0.112919D+01 0.052765 0.121497 Vib (V=0) 13 0.110579D+01 0.043671 0.100557 Vib (V=0) 14 0.107248D+01 0.030387 0.069969 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.904663D+06 5.956487 13.715317 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001641 -0.000003699 -0.000000566 2 6 0.000003315 -0.000000715 0.000003364 3 6 -0.000010458 -0.000007794 -0.000004632 4 6 -0.000005963 0.000006685 -0.000003415 5 6 0.000003003 0.000000512 0.000002726 6 6 -0.000001355 0.000003645 -0.000000384 7 1 -0.000001075 0.000001024 0.000001122 8 1 0.000000142 -0.000000056 -0.000000081 9 1 0.000000081 -0.000000073 -0.000000171 10 6 0.000016062 -0.000000390 -0.000006985 11 6 0.000010572 0.000000217 -0.000005082 12 1 0.000000081 0.000000098 -0.000000105 13 1 0.000000102 0.000000048 -0.000000051 14 1 -0.000000959 -0.000000393 0.000001774 15 8 0.000000101 -0.000001078 0.000002013 16 16 -0.000008267 0.000002350 0.000007158 17 8 -0.000001776 -0.000000536 -0.000000040 18 1 -0.000001507 0.000000135 0.000002958 19 1 -0.000000457 0.000000020 0.000000398 ------------------------------------------------------------------- Cartesian Forces: Max 0.000016062 RMS 0.000004088 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000008973 RMS 0.000001697 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 --- -0.04099 0.00609 0.00667 0.00731 0.00844 Eigenvalues --- 0.00852 0.01085 0.01490 0.01655 0.01704 Eigenvalues --- 0.01806 0.01998 0.02112 0.02234 0.02322 Eigenvalues --- 0.02566 0.02862 0.03017 0.03282 0.03590 Eigenvalues --- 0.03694 0.04569 0.06616 0.07903 0.10307 Eigenvalues --- 0.10514 0.10922 0.11043 0.11050 0.11630 Eigenvalues --- 0.14792 0.14917 0.15919 0.22737 0.23391 Eigenvalues --- 0.25951 0.26188 0.26916 0.27074 0.27523 Eigenvalues --- 0.27988 0.30574 0.35679 0.38931 0.42780 Eigenvalues --- 0.49749 0.52279 0.55780 0.59525 0.63731 Eigenvalues --- 0.70387 Eigenvectors required to have negative eigenvalues: R14 R17 D22 D27 D19 1 -0.52913 -0.52911 0.29146 -0.29145 0.24289 D30 R22 R19 A29 R7 1 -0.24288 -0.11452 -0.11452 0.10809 0.09880 Angle between quadratic step and forces= 109.33 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00003190 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56041 0.00000 0.00000 0.00000 0.00000 2.56041 R2 2.73629 0.00000 0.00000 0.00000 0.00000 2.73629 R3 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R4 2.75391 0.00000 0.00000 0.00000 0.00000 2.75391 R5 2.05960 0.00000 0.00000 0.00000 0.00000 2.05960 R6 2.75871 0.00001 0.00000 -0.00001 -0.00001 2.75870 R7 2.59702 -0.00001 0.00000 0.00001 0.00001 2.59703 R8 2.75391 0.00000 0.00000 -0.00001 -0.00001 2.75391 R9 2.59701 -0.00001 0.00000 0.00002 0.00002 2.59703 R10 2.56041 0.00000 0.00000 0.00000 0.00000 2.56041 R11 2.05960 0.00000 0.00000 0.00000 0.00000 2.05960 R12 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R13 2.04847 0.00000 0.00000 0.00000 0.00000 2.04847 R14 4.47493 0.00001 0.00000 -0.00009 -0.00009 4.47484 R15 2.05204 0.00000 0.00000 0.00000 0.00000 2.05203 R16 2.05203 0.00000 0.00000 0.00000 0.00000 2.05203 R17 4.47503 0.00001 0.00000 -0.00019 -0.00019 4.47484 R18 2.04847 0.00000 0.00000 0.00000 0.00000 2.04847 R19 4.68532 0.00000 0.00000 -0.00005 -0.00005 4.68526 R20 2.69084 0.00000 0.00000 0.00001 0.00001 2.69085 R21 2.69420 0.00000 0.00000 0.00001 0.00001 2.69421 R22 4.68530 0.00000 0.00000 -0.00003 -0.00003 4.68526 A1 2.10477 0.00000 0.00000 0.00000 0.00000 2.10477 A2 2.12273 0.00000 0.00000 0.00000 0.00000 2.12273 A3 2.05568 0.00000 0.00000 0.00000 0.00000 2.05568 A4 2.11904 0.00000 0.00000 0.00000 0.00000 2.11904 A5 2.11949 0.00000 0.00000 0.00000 0.00000 2.11949 A6 2.04452 0.00000 0.00000 0.00000 0.00000 2.04453 A7 2.05910 0.00000 0.00000 0.00000 0.00000 2.05910 A8 2.11851 0.00000 0.00000 0.00000 0.00000 2.11851 A9 2.09116 0.00000 0.00000 -0.00001 -0.00001 2.09115 A10 2.05909 0.00000 0.00000 0.00001 0.00001 2.05910 A11 2.09117 0.00000 0.00000 -0.00002 -0.00002 2.09115 A12 2.11851 0.00000 0.00000 0.00001 0.00001 2.11851 A13 2.11905 0.00000 0.00000 0.00000 0.00000 2.11904 A14 2.04452 0.00000 0.00000 0.00000 0.00000 2.04453 A15 2.11949 0.00000 0.00000 0.00000 0.00000 2.11949 A16 2.10477 0.00000 0.00000 0.00000 0.00000 2.10477 A17 2.05568 0.00000 0.00000 0.00000 0.00000 2.05568 A18 2.12273 0.00000 0.00000 0.00000 0.00000 2.12273 A19 2.11521 0.00000 0.00000 0.00000 0.00000 2.11521 A20 1.59438 0.00000 0.00000 0.00002 0.00002 1.59440 A21 2.16689 0.00000 0.00000 0.00001 0.00001 2.16689 A22 1.97793 0.00000 0.00000 -0.00004 -0.00004 1.97789 A23 1.95092 0.00000 0.00000 -0.00001 -0.00001 1.95092 A24 2.16691 0.00000 0.00000 -0.00001 -0.00001 2.16689 A25 1.59436 0.00000 0.00000 0.00005 0.00005 1.59440 A26 2.11522 0.00000 0.00000 -0.00001 -0.00001 2.11521 A27 1.95092 0.00000 0.00000 0.00000 0.00000 1.95092 A28 1.97793 0.00000 0.00000 -0.00005 -0.00005 1.97789 A29 1.27897 0.00000 0.00000 0.00003 0.00003 1.27900 A30 1.18660 0.00000 0.00000 0.00002 0.00002 1.18662 A31 1.98245 0.00000 0.00000 -0.00004 -0.00004 1.98242 A32 1.86937 0.00000 0.00000 0.00003 0.00003 1.86940 A33 1.98239 0.00000 0.00000 0.00003 0.00003 1.98242 A34 1.86936 0.00000 0.00000 0.00004 0.00004 1.86940 A35 1.18659 0.00000 0.00000 0.00003 0.00003 1.18662 A36 2.43121 0.00000 0.00000 0.00004 0.00004 2.43125 A37 1.47362 0.00000 0.00000 0.00004 0.00004 1.47366 A38 0.91241 0.00000 0.00000 0.00002 0.00002 0.91243 A39 2.24424 0.00000 0.00000 -0.00005 -0.00005 2.24419 A40 2.43129 0.00000 0.00000 -0.00003 -0.00003 2.43125 A41 1.47362 0.00000 0.00000 0.00003 0.00003 1.47366 D1 0.02600 0.00000 0.00000 0.00000 0.00000 0.02600 D2 -3.13348 0.00000 0.00000 -0.00001 -0.00001 -3.13348 D3 -3.12068 0.00000 0.00000 0.00000 0.00000 -3.12068 D4 0.00302 0.00000 0.00000 0.00000 0.00000 0.00302 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.13669 0.00000 0.00000 0.00000 0.00000 3.13670 D7 -3.13670 0.00000 0.00000 0.00000 0.00000 -3.13670 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 -0.02534 0.00000 0.00000 0.00000 0.00000 -0.02534 D10 -2.98487 0.00000 0.00000 0.00004 0.00004 -2.98483 D11 3.13340 0.00000 0.00000 0.00000 0.00000 3.13341 D12 0.17387 0.00000 0.00000 0.00005 0.00005 0.17392 D13 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D14 -2.96250 0.00000 0.00000 0.00006 0.00006 -2.96244 D15 2.96248 0.00000 0.00000 -0.00004 -0.00004 2.96244 D16 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D17 0.09459 0.00000 0.00000 0.00003 0.00003 0.09463 D18 2.16298 0.00000 0.00000 -0.00001 -0.00001 2.16298 D19 -2.68412 0.00000 0.00000 0.00004 0.00004 -2.68408 D20 -2.86165 0.00000 0.00000 0.00008 0.00008 -2.86157 D21 -0.79326 0.00000 0.00000 0.00004 0.00004 -0.79322 D22 0.64282 0.00000 0.00000 0.00008 0.00008 0.64290 D23 0.02535 0.00000 0.00000 -0.00001 -0.00001 0.02534 D24 -3.13340 0.00000 0.00000 -0.00001 -0.00001 -3.13341 D25 2.98489 0.00000 0.00000 -0.00006 -0.00006 2.98483 D26 -0.17386 0.00000 0.00000 -0.00006 -0.00006 -0.17392 D27 -0.64276 0.00000 0.00000 -0.00014 -0.00014 -0.64290 D28 0.79325 0.00000 0.00000 -0.00003 -0.00003 0.79322 D29 2.86163 0.00000 0.00000 -0.00006 -0.00006 2.86157 D30 2.68417 0.00000 0.00000 -0.00009 -0.00009 2.68408 D31 -2.16300 0.00000 0.00000 0.00002 0.00002 -2.16298 D32 -0.09462 0.00000 0.00000 -0.00001 -0.00001 -0.09463 D33 -0.02600 0.00000 0.00000 0.00000 0.00000 -0.02600 D34 3.12068 0.00000 0.00000 0.00000 0.00000 3.12068 D35 3.13348 0.00000 0.00000 0.00000 0.00000 3.13348 D36 -0.00302 0.00000 0.00000 0.00000 0.00000 -0.00302 D37 0.87975 0.00000 0.00000 -0.00002 -0.00002 0.87973 D38 1.34681 0.00000 0.00000 -0.00001 -0.00001 1.34680 D39 -1.02169 0.00000 0.00000 -0.00006 -0.00006 -1.02176 D40 2.68149 0.00000 0.00000 0.00002 0.00002 2.68151 D41 3.06235 0.00000 0.00000 -0.00002 -0.00002 3.06233 D42 -2.75377 0.00000 0.00000 -0.00002 -0.00002 -2.75379 D43 1.16091 0.00000 0.00000 -0.00007 -0.00007 1.16084 D44 -1.41909 0.00000 0.00000 0.00002 0.00002 -1.41907 D45 -0.87975 0.00000 0.00000 0.00002 0.00002 -0.87973 D46 1.02177 0.00000 0.00000 -0.00002 -0.00002 1.02176 D47 -2.68150 0.00000 0.00000 -0.00001 -0.00001 -2.68151 D48 -1.34682 0.00000 0.00000 0.00002 0.00002 -1.34680 D49 -3.06235 0.00000 0.00000 0.00002 0.00002 -3.06233 D50 -1.16083 0.00000 0.00000 -0.00002 -0.00002 -1.16084 D51 1.41908 0.00000 0.00000 -0.00001 -0.00001 1.41907 D52 2.75377 0.00000 0.00000 0.00002 0.00002 2.75379 Item Value Threshold Converged? Maximum Force 0.000009 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000151 0.001800 YES RMS Displacement 0.000032 0.001200 YES Predicted change in Energy= 1.180456D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3549 -DE/DX = 0.0 ! ! R2 R(1,6) 1.448 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0895 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4573 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0899 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4598 -DE/DX = 0.0 ! ! R7 R(3,10) 1.3743 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4573 -DE/DX = 0.0 ! ! R9 R(4,11) 1.3743 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3549 -DE/DX = 0.0 ! ! R11 R(5,12) 1.0899 -DE/DX = 0.0 ! ! R12 R(6,13) 1.0895 -DE/DX = 0.0 ! ! R13 R(7,10) 1.084 -DE/DX = 0.0 ! ! R14 R(10,16) 2.368 -DE/DX = 0.0 ! ! R15 R(10,18) 1.0859 -DE/DX = 0.0 ! ! R16 R(11,14) 1.0859 -DE/DX = 0.0 ! ! R17 R(11,16) 2.3681 -DE/DX = 0.0 ! ! R18 R(11,19) 1.084 -DE/DX = 0.0 ! ! R19 R(14,16) 2.4794 -DE/DX = 0.0 ! ! R20 R(15,16) 1.4239 -DE/DX = 0.0 ! ! R21 R(16,17) 1.4257 -DE/DX = 0.0 ! ! R22 R(16,18) 2.4794 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.5942 -DE/DX = 0.0 ! ! A2 A(2,1,8) 121.6236 -DE/DX = 0.0 ! ! A3 A(6,1,8) 117.7816 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.4123 -DE/DX = 0.0 ! ! A5 A(1,2,9) 121.4376 -DE/DX = 0.0 ! ! A6 A(3,2,9) 117.1426 -DE/DX = 0.0 ! ! A7 A(2,3,4) 117.9775 -DE/DX = 0.0 ! ! A8 A(2,3,10) 121.3817 -DE/DX = 0.0 ! ! A9 A(4,3,10) 119.8145 -DE/DX = 0.0 ! ! A10 A(3,4,5) 117.9772 -DE/DX = 0.0 ! ! A11 A(3,4,11) 119.8152 -DE/DX = 0.0 ! ! A12 A(5,4,11) 121.3814 -DE/DX = 0.0 ! ! A13 A(4,5,6) 121.4124 -DE/DX = 0.0 ! ! A14 A(4,5,12) 117.1425 -DE/DX = 0.0 ! ! A15 A(6,5,12) 121.4376 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.5942 -DE/DX = 0.0 ! ! A17 A(1,6,13) 117.7816 -DE/DX = 0.0 ! ! A18 A(5,6,13) 121.6235 -DE/DX = 0.0 ! ! A19 A(3,10,7) 121.1927 -DE/DX = 0.0 ! ! A20 A(3,10,16) 91.3514 -DE/DX = 0.0 ! ! A21 A(3,10,18) 124.1535 -DE/DX = 0.0 ! ! A22 A(7,10,16) 113.327 -DE/DX = 0.0 ! ! A23 A(7,10,18) 111.7796 -DE/DX = 0.0 ! ! A24 A(4,11,14) 124.1545 -DE/DX = 0.0 ! ! A25 A(4,11,16) 91.3499 -DE/DX = 0.0 ! ! A26 A(4,11,19) 121.193 -DE/DX = 0.0 ! ! A27 A(14,11,19) 111.7795 -DE/DX = 0.0 ! ! A28 A(16,11,19) 113.3271 -DE/DX = 0.0 ! ! A29 A(10,16,11) 73.2796 -DE/DX = 0.0 ! ! A30 A(10,16,14) 67.987 -DE/DX = 0.0 ! ! A31 A(10,16,15) 113.5861 -DE/DX = 0.0 ! ! A32 A(10,16,17) 107.107 -DE/DX = 0.0 ! ! A33 A(11,16,15) 113.5824 -DE/DX = 0.0 ! ! A34 A(11,16,17) 107.1066 -DE/DX = 0.0 ! ! A35 A(11,16,18) 67.9864 -DE/DX = 0.0 ! ! A36 A(14,16,15) 139.2983 -DE/DX = 0.0 ! ! A37 A(14,16,17) 84.4322 -DE/DX = 0.0 ! ! A38 A(14,16,18) 52.277 -DE/DX = 0.0 ! ! A39 A(15,16,17) 128.5854 -DE/DX = 0.0 ! ! A40 A(15,16,18) 139.3024 -DE/DX = 0.0 ! ! A41 A(17,16,18) 84.4325 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 1.4899 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) -179.5351 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) -178.8018 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) 0.1732 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -0.0002 -DE/DX = 0.0 ! ! D6 D(2,1,6,13) 179.7191 -DE/DX = 0.0 ! ! D7 D(8,1,6,5) -179.7194 -DE/DX = 0.0 ! ! D8 D(8,1,6,13) -0.0001 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -1.4519 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) -171.0206 -DE/DX = 0.0 ! ! D11 D(9,2,3,4) 179.5308 -DE/DX = 0.0 ! ! D12 D(9,2,3,10) 9.9621 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -0.0004 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) -169.7387 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) 169.7375 -DE/DX = 0.0 ! ! D16 D(10,3,4,11) -0.0008 -DE/DX = 0.0 ! ! D17 D(2,3,10,7) 5.4199 -DE/DX = 0.0 ! ! D18 D(2,3,10,16) 123.9298 -DE/DX = 0.0 ! ! D19 D(2,3,10,18) -153.7889 -DE/DX = 0.0 ! ! D20 D(4,3,10,7) -163.9604 -DE/DX = 0.0 ! ! D21 D(4,3,10,16) -45.4505 -DE/DX = 0.0 ! ! D22 D(4,3,10,18) 36.8308 -DE/DX = 0.0 ! ! D23 D(3,4,5,6) 1.4524 -DE/DX = 0.0 ! ! D24 D(3,4,5,12) -179.5304 -DE/DX = 0.0 ! ! D25 D(11,4,5,6) 171.0216 -DE/DX = 0.0 ! ! D26 D(11,4,5,12) -9.9612 -DE/DX = 0.0 ! ! D27 D(3,4,11,14) -36.8275 -DE/DX = 0.0 ! ! D28 D(3,4,11,16) 45.4502 -DE/DX = 0.0 ! ! D29 D(3,4,11,19) 163.9593 -DE/DX = 0.0 ! ! D30 D(5,4,11,14) 153.7917 -DE/DX = 0.0 ! ! D31 D(5,4,11,16) -123.9306 -DE/DX = 0.0 ! ! D32 D(5,4,11,19) -5.4215 -DE/DX = 0.0 ! ! D33 D(4,5,6,1) -1.4898 -DE/DX = 0.0 ! ! D34 D(4,5,6,13) 178.8018 -DE/DX = 0.0 ! ! D35 D(12,5,6,1) 179.5352 -DE/DX = 0.0 ! ! D36 D(12,5,6,13) -0.1731 -DE/DX = 0.0 ! ! D37 D(3,10,16,11) 50.4058 -DE/DX = 0.0 ! ! D38 D(3,10,16,14) 77.1664 -DE/DX = 0.0 ! ! D39 D(3,10,16,15) -58.5387 -DE/DX = 0.0 ! ! D40 D(3,10,16,17) 153.638 -DE/DX = 0.0 ! ! D41 D(7,10,16,11) 175.46 -DE/DX = 0.0 ! ! D42 D(7,10,16,14) -157.7794 -DE/DX = 0.0 ! ! D43 D(7,10,16,15) 66.5155 -DE/DX = 0.0 ! ! D44 D(7,10,16,17) -81.3078 -DE/DX = 0.0 ! ! D45 D(4,11,16,10) -50.406 -DE/DX = 0.0 ! ! D46 D(4,11,16,15) 58.5432 -DE/DX = 0.0 ! ! D47 D(4,11,16,17) -153.6387 -DE/DX = 0.0 ! ! D48 D(4,11,16,18) -77.1668 -DE/DX = 0.0 ! ! D49 D(19,11,16,10) -175.4597 -DE/DX = 0.0 ! ! D50 D(19,11,16,15) -66.5106 -DE/DX = 0.0 ! ! D51 D(19,11,16,17) 81.3075 -DE/DX = 0.0 ! ! 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IT CAN BE VERY DIFFICULT, IN THESE COMPLEX TIMES, TO UNDERSTAND JUST HOW SCIENTISTS DO WHAT THEY DO. DON MOSER IN THE FEBRUARY 1979 SMITHSONIAN Job cpu time: 0 days 0 hours 0 minutes 3.0 seconds. File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Mar 21 17:15:17 2018.