Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 10964. 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 19-Oct-2017 ****************************************** %chk=H:\Computational lab\Y3 Transition States\chel_TS_optfreq_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 0.65241 0.74323 -0.65299 C 0.64703 -0.72607 -0.66661 C 1.78924 -1.41695 -0.07062 C 2.83211 -0.73607 0.45572 C 2.83807 0.71584 0.46834 C 1.80072 1.41427 -0.04565 C -0.46378 1.43783 -1.01623 C -0.47506 -1.40494 -1.04289 H 1.76806 -2.50675 -0.08242 H 3.69187 -1.24815 0.88679 H 3.70211 1.21326 0.90793 H 1.7885 2.50424 -0.03863 H -0.56621 2.49712 -0.80983 H -0.58557 -2.4672 -0.85636 S -1.81055 -0.00296 0.39316 O -1.40366 -0.02406 1.75545 O -3.11576 0.00424 -0.17614 H -1.20163 -1.04815 -1.76643 H -1.1975 1.09865 -1.74057 Add virtual bond connecting atoms S15 and C7 Dist= 4.58D+00. Add virtual bond connecting atoms S15 and C8 Dist= 4.56D+00. Add virtual bond connecting atoms S15 and H18 Dist= 4.68D+00. Add virtual bond connecting atoms S15 and H19 Dist= 4.68D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4694 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4621 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.3639 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4619 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.3644 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.3521 calculate D2E/DX2 analytically ! ! R7 R(3,9) 1.0901 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.452 calculate D2E/DX2 analytically ! ! R9 R(4,10) 1.0896 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3521 calculate D2E/DX2 analytically ! ! R11 R(5,11) 1.0896 calculate D2E/DX2 analytically ! ! R12 R(6,12) 1.0901 calculate D2E/DX2 analytically ! ! R13 R(7,13) 1.0841 calculate D2E/DX2 analytically ! ! R14 R(7,15) 2.4241 calculate D2E/DX2 analytically ! ! R15 R(7,19) 1.0854 calculate D2E/DX2 analytically ! ! R16 R(8,14) 1.0842 calculate D2E/DX2 analytically ! ! R17 R(8,15) 2.4107 calculate D2E/DX2 analytically ! ! R18 R(8,18) 1.0857 calculate D2E/DX2 analytically ! ! R19 R(15,16) 1.4219 calculate D2E/DX2 analytically ! ! R20 R(15,17) 1.424 calculate D2E/DX2 analytically ! ! R21 R(15,18) 2.4753 calculate D2E/DX2 analytically ! ! R22 R(15,19) 2.4783 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 117.7528 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 120.2499 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 121.307 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 117.7699 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 120.2059 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 121.323 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 121.5568 calculate D2E/DX2 analytically ! ! A8 A(2,3,9) 116.9284 calculate D2E/DX2 analytically ! ! A9 A(4,3,9) 121.5095 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 120.6698 calculate D2E/DX2 analytically ! ! A11 A(3,4,10) 121.7313 calculate D2E/DX2 analytically ! ! A12 A(5,4,10) 117.5985 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 120.6698 calculate D2E/DX2 analytically ! ! A14 A(4,5,11) 117.5971 calculate D2E/DX2 analytically ! ! A15 A(6,5,11) 121.7327 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 121.5603 calculate D2E/DX2 analytically ! ! A17 A(1,6,12) 116.9223 calculate D2E/DX2 analytically ! ! A18 A(5,6,12) 121.5121 calculate D2E/DX2 analytically ! ! A19 A(1,7,13) 121.6175 calculate D2E/DX2 analytically ! ! A20 A(1,7,15) 89.8358 calculate D2E/DX2 analytically ! ! A21 A(1,7,19) 124.8759 calculate D2E/DX2 analytically ! ! A22 A(13,7,15) 114.6831 calculate D2E/DX2 analytically ! ! A23 A(13,7,19) 111.6261 calculate D2E/DX2 analytically ! ! A24 A(2,8,14) 121.5936 calculate D2E/DX2 analytically ! ! A25 A(2,8,15) 90.1119 calculate D2E/DX2 analytically ! ! A26 A(2,8,18) 124.7966 calculate D2E/DX2 analytically ! ! A27 A(14,8,15) 114.2591 calculate D2E/DX2 analytically ! ! A28 A(14,8,18) 111.6196 calculate D2E/DX2 analytically ! ! A29 A(7,15,8) 72.0328 calculate D2E/DX2 analytically ! ! A30 A(7,15,16) 114.0086 calculate D2E/DX2 analytically ! ! A31 A(7,15,17) 105.8899 calculate D2E/DX2 analytically ! ! A32 A(7,15,18) 66.861 calculate D2E/DX2 analytically ! ! A33 A(8,15,16) 113.8017 calculate D2E/DX2 analytically ! ! A34 A(8,15,17) 105.817 calculate D2E/DX2 analytically ! ! A35 A(8,15,19) 66.9581 calculate D2E/DX2 analytically ! ! A36 A(16,15,17) 130.195 calculate D2E/DX2 analytically ! ! A37 A(16,15,18) 139.3955 calculate D2E/DX2 analytically ! ! A38 A(16,15,19) 139.5226 calculate D2E/DX2 analytically ! ! A39 A(17,15,18) 83.0393 calculate D2E/DX2 analytically ! ! A40 A(17,15,19) 83.124 calculate D2E/DX2 analytically ! ! A41 A(18,15,19) 51.3684 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.073 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) 170.6052 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) -170.5314 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) 0.0008 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 1.1039 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,12) -179.7169 calculate D2E/DX2 analytically ! ! D7 D(7,1,6,5) 171.6036 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,12) -9.2172 calculate D2E/DX2 analytically ! ! D9 D(2,1,7,13) 166.213 calculate D2E/DX2 analytically ! ! D10 D(2,1,7,15) 46.9626 calculate D2E/DX2 analytically ! ! D11 D(2,1,7,19) -30.7253 calculate D2E/DX2 analytically ! ! D12 D(6,1,7,13) -4.0521 calculate D2E/DX2 analytically ! ! D13 D(6,1,7,15) -123.3024 calculate D2E/DX2 analytically ! ! D14 D(6,1,7,19) 159.0097 calculate D2E/DX2 analytically ! ! D15 D(1,2,3,4) -1.2076 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,9) 179.6163 calculate D2E/DX2 analytically ! ! D17 D(8,2,3,4) -171.6282 calculate D2E/DX2 analytically ! ! D18 D(8,2,3,9) 9.1957 calculate D2E/DX2 analytically ! ! D19 D(1,2,8,14) -166.2234 calculate D2E/DX2 analytically ! ! D20 D(1,2,8,15) -47.3054 calculate D2E/DX2 analytically ! ! D21 D(1,2,8,18) 31.1918 calculate D2E/DX2 analytically ! ! D22 D(3,2,8,14) 3.9666 calculate D2E/DX2 analytically ! ! D23 D(3,2,8,15) 122.8846 calculate D2E/DX2 analytically ! ! D24 D(3,2,8,18) -158.6183 calculate D2E/DX2 analytically ! ! D25 D(2,3,4,5) 1.1943 calculate D2E/DX2 analytically ! ! D26 D(2,3,4,10) -179.0413 calculate D2E/DX2 analytically ! ! D27 D(9,3,4,5) -179.6672 calculate D2E/DX2 analytically ! ! D28 D(9,3,4,10) 0.0972 calculate D2E/DX2 analytically ! ! D29 D(3,4,5,6) 0.0193 calculate D2E/DX2 analytically ! ! D30 D(3,4,5,11) 179.791 calculate D2E/DX2 analytically ! ! D31 D(10,4,5,6) -179.7546 calculate D2E/DX2 analytically ! ! D32 D(10,4,5,11) 0.0171 calculate D2E/DX2 analytically ! ! D33 D(4,5,6,1) -1.1837 calculate D2E/DX2 analytically ! ! D34 D(4,5,6,12) 179.6747 calculate D2E/DX2 analytically ! ! D35 D(11,5,6,1) 179.0541 calculate D2E/DX2 analytically ! ! D36 D(11,5,6,12) -0.0874 calculate D2E/DX2 analytically ! ! D37 D(1,7,15,8) -51.5291 calculate D2E/DX2 analytically ! ! D38 D(1,7,15,16) 57.1341 calculate D2E/DX2 analytically ! ! D39 D(1,7,15,17) -153.3943 calculate D2E/DX2 analytically ! ! D40 D(1,7,15,18) -78.3858 calculate D2E/DX2 analytically ! ! D41 D(13,7,15,8) -176.6741 calculate D2E/DX2 analytically ! ! D42 D(13,7,15,16) -68.0109 calculate D2E/DX2 analytically ! ! D43 D(13,7,15,17) 81.4607 calculate D2E/DX2 analytically ! ! D44 D(13,7,15,18) 156.4692 calculate D2E/DX2 analytically ! ! D45 D(2,8,15,7) 51.5343 calculate D2E/DX2 analytically ! ! D46 D(2,8,15,16) -57.3983 calculate D2E/DX2 analytically ! ! D47 D(2,8,15,17) 153.4976 calculate D2E/DX2 analytically ! ! D48 D(2,8,15,19) 78.3136 calculate D2E/DX2 analytically ! ! D49 D(14,8,15,7) 176.6699 calculate D2E/DX2 analytically ! ! D50 D(14,8,15,16) 67.7372 calculate D2E/DX2 analytically ! ! D51 D(14,8,15,17) -81.3668 calculate D2E/DX2 analytically ! ! D52 D(14,8,15,19) -156.5508 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 0.652414 0.743232 -0.652987 2 6 0 0.647032 -0.726072 -0.666610 3 6 0 1.789241 -1.416946 -0.070623 4 6 0 2.832109 -0.736069 0.455724 5 6 0 2.838067 0.715841 0.468340 6 6 0 1.800721 1.414271 -0.045653 7 6 0 -0.463780 1.437833 -1.016229 8 6 0 -0.475060 -1.404939 -1.042890 9 1 0 1.768059 -2.506749 -0.082418 10 1 0 3.691868 -1.248149 0.886792 11 1 0 3.702108 1.213257 0.907927 12 1 0 1.788495 2.504244 -0.038632 13 1 0 -0.566208 2.497119 -0.809831 14 1 0 -0.585567 -2.467200 -0.856355 15 16 0 -1.810545 -0.002962 0.393162 16 8 0 -1.403657 -0.024060 1.755450 17 8 0 -3.115764 0.004242 -0.176138 18 1 0 -1.201634 -1.048147 -1.766427 19 1 0 -1.197499 1.098650 -1.740574 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.469377 0.000000 3 C 2.509560 1.461899 0.000000 4 C 2.858084 2.456480 1.352113 0.000000 5 C 2.456665 2.857947 2.437067 1.451977 0.000000 6 C 1.462107 2.509513 2.831350 2.437027 1.352065 7 C 1.363930 2.457361 3.757664 4.213713 3.691532 8 C 2.457206 1.364382 2.464246 3.691964 4.214064 9 H 3.483187 2.183756 1.090073 2.134738 3.439962 10 H 3.946492 3.457839 2.136615 1.089601 2.182048 11 H 3.458035 3.946347 3.396261 2.182031 1.089599 12 H 2.183867 3.483136 3.921321 3.439934 2.134715 13 H 2.141439 3.446944 4.627577 4.858363 4.049168 14 H 3.446858 2.141689 2.712954 4.049552 4.858790 15 S 2.778021 2.772308 3.895242 4.700595 4.704458 16 O 3.258333 3.250311 3.933099 4.487534 4.494033 17 O 3.869452 3.864266 5.107835 6.026981 6.030740 18 H 2.808252 2.175062 3.457904 4.615889 4.942168 19 H 2.175166 2.808078 4.247067 4.942435 4.616453 6 7 8 9 10 6 C 0.000000 7 C 2.463846 0.000000 8 C 3.757873 2.842919 0.000000 9 H 3.921328 4.627401 2.677326 0.000000 10 H 3.396229 5.301452 4.594730 2.494891 0.000000 11 H 2.136585 4.594283 5.301827 4.308106 2.461518 12 H 1.090064 2.676877 4.627518 5.011226 4.308096 13 H 2.712726 1.084056 3.910074 5.569257 5.919187 14 H 4.627896 3.910201 1.084161 2.477922 4.777143 15 S 3.904145 2.424056 2.410665 4.393351 5.663101 16 O 3.947253 3.271499 3.255737 4.427334 5.311999 17 O 5.116350 3.129530 3.116146 5.492321 7.003011 18 H 4.247199 2.699504 1.085687 3.712477 5.570093 19 H 3.458569 1.085387 2.697525 4.954081 6.026311 11 12 13 14 15 11 H 0.000000 12 H 2.494902 0.000000 13 H 4.776768 2.477786 0.000000 14 H 5.919680 5.569569 4.964575 0.000000 15 S 5.668643 4.407450 3.040719 3.022306 0.000000 16 O 5.321474 4.449819 3.693011 3.668750 1.421911 17 O 7.008587 5.506421 3.621635 3.601752 1.423991 18 H 6.026011 4.954355 3.726628 1.794848 2.475280 19 H 5.570803 3.713282 1.794583 3.724458 2.478347 16 17 18 19 16 O 0.000000 17 O 2.581307 0.000000 18 H 3.673307 2.701932 0.000000 19 H 3.677657 2.706461 2.146957 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.652414 0.743232 -0.652987 2 6 0 0.647032 -0.726072 -0.666610 3 6 0 1.789241 -1.416946 -0.070623 4 6 0 2.832109 -0.736069 0.455724 5 6 0 2.838067 0.715841 0.468340 6 6 0 1.800721 1.414271 -0.045653 7 6 0 -0.463780 1.437833 -1.016229 8 6 0 -0.475060 -1.404939 -1.042890 9 1 0 1.768059 -2.506749 -0.082418 10 1 0 3.691868 -1.248149 0.886792 11 1 0 3.702108 1.213257 0.907927 12 1 0 1.788495 2.504244 -0.038632 13 1 0 -0.566208 2.497119 -0.809831 14 1 0 -0.585567 -2.467200 -0.856355 15 16 0 -1.810545 -0.002962 0.393162 16 8 0 -1.403657 -0.024060 1.755450 17 8 0 -3.115764 0.004242 -0.176138 18 1 0 -1.201634 -1.048147 -1.766427 19 1 0 -1.197499 1.098650 -1.740574 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9634556 0.7024803 0.6586134 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 1.232883889672 1.404504986615 -1.233966641283 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 1.222713262118 -1.372077178893 -1.259710380391 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 3.381175401502 -2.677639925681 -0.133458171631 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 5.351910370558 -1.390968951742 0.861193509235 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C5 Shell 5 SP 6 bf 17 - 20 5.363169478926 1.352743317363 0.885034294127 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 3.402869691640 2.672584826139 -0.086271710093 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 C7 Shell 7 SP 6 bf 25 - 28 -0.876417024057 2.717110740549 -1.920394541245 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 C8 Shell 8 SP 6 bf 29 - 32 -0.897733369924 -2.654949796754 -1.970776529673 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 H9 Shell 9 S 6 bf 33 - 33 3.341147132432 -4.737069132727 -0.155747491368 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H10 Shell 10 S 6 bf 34 - 34 6.976619378495 -2.358659980970 1.675793973886 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 H11 Shell 11 S 6 bf 35 - 35 6.995970377646 2.292723260025 1.715733335704 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 H12 Shell 12 S 6 bf 36 - 36 3.379765990076 4.732335289390 -0.073003942914 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H13 Shell 13 S 6 bf 37 - 37 -1.069977804797 4.718871185420 -1.530358846869 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H14 Shell 14 S 6 bf 38 - 38 -1.106561423536 -4.662332159260 -1.618276465476 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom S15 Shell 15 SPD 6 bf 39 - 47 -3.421434158562 -0.005597111709 0.742968462909 0.1312982083D+02 -0.9737395526D-02 -0.8104943356D-02 0.6633434386D-02 0.3780719926D+01 -0.7265876782D-01 -0.1715478915D-01 0.5958177963D-01 0.1487051804D+01 -0.1716155198D+00 0.7369785762D-01 0.2401949582D+00 0.6796332161D+00 0.1289776243D+00 0.3965149986D+00 0.4648114679D+00 0.3382303503D+00 0.7288614510D+00 0.4978084880D+00 0.3434092326D+00 0.1737022754D+00 0.3013317422D+00 0.1174825823D+00 0.5389056980D-01 Atom O16 Shell 16 SP 6 bf 48 - 51 -2.652527273549 -0.045466587309 3.317319697026 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom O17 Shell 17 SP 6 bf 52 - 55 -5.887940611405 0.008016583290 -0.332852624543 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 -2.270759215694 -1.980710570264 -3.338063306683 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 -2.262945020601 2.076147822295 -3.289208216970 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 337.4243171471 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Nonelectrostatic core Hamiltonian diagonalized for initial guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.331356713440E-02 A.U. after 21 cycles NFock= 20 Conv=0.56D-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=1.56D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.96D-03 Max=7.37D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.57D-03 Max=2.38D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.71D-04 Max=4.00D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.53D-05 Max=5.99D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.67D-05 Max=1.47D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.44D-06 Max=3.50D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.26D-06 Max=1.36D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=2.78D-07 Max=2.30D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 40 RMS=6.57D-08 Max=6.28D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=1.42D-08 Max=1.24D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.39D-09 Max=2.67D-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 -- -1.17765 -1.10856 -1.09362 -1.03207 -0.99922 Alpha occ. eigenvalues -- -0.91216 -0.85709 -0.78156 -0.73615 -0.73048 Alpha occ. eigenvalues -- -0.64136 -0.62077 -0.60290 -0.55250 -0.55177 Alpha occ. eigenvalues -- -0.54191 -0.53785 -0.53219 -0.52019 -0.51004 Alpha occ. eigenvalues -- -0.48274 -0.46620 -0.44233 -0.43314 -0.43014 Alpha occ. eigenvalues -- -0.41464 -0.40235 -0.33073 -0.32979 Alpha virt. eigenvalues -- -0.05182 -0.01474 0.01816 0.02736 0.04193 Alpha virt. eigenvalues -- 0.08159 0.10435 0.12875 0.13292 0.14560 Alpha virt. eigenvalues -- 0.15816 0.17142 0.17784 0.18416 0.19733 Alpha virt. eigenvalues -- 0.19780 0.20294 0.20419 0.20856 0.21372 Alpha virt. eigenvalues -- 0.21486 0.21489 0.22116 0.29433 0.29936 Alpha virt. eigenvalues -- 0.30550 0.30968 0.34295 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17765 -1.10856 -1.09362 -1.03207 -0.99922 1 1 C 1S 0.05809 0.41203 -0.06034 -0.25095 -0.30416 2 1PX -0.02424 0.02731 -0.00075 0.18404 0.00194 3 1PY -0.00939 -0.05740 0.00512 0.02277 -0.20446 4 1PZ 0.00297 0.03110 0.00504 0.06965 -0.01827 5 2 C 1S 0.05864 0.41218 -0.05998 -0.25150 0.30320 6 1PX -0.02456 0.02768 -0.00086 0.18401 -0.00317 7 1PY 0.00915 0.05654 -0.00544 -0.02509 -0.20473 8 1PZ 0.00324 0.03226 0.00503 0.06923 0.01477 9 3 C 1S 0.01758 0.32736 -0.04586 0.17546 0.37869 10 1PX -0.00928 -0.01602 0.00070 0.15217 -0.03749 11 1PY 0.00685 0.11551 -0.01541 0.06321 0.00363 12 1PZ -0.00270 -0.00681 0.00197 0.07284 -0.01813 13 4 C 1S 0.00826 0.29718 -0.04346 0.38836 0.17150 14 1PX -0.00549 -0.09801 0.01311 -0.03775 -0.07570 15 1PY 0.00155 0.04464 -0.00655 0.06382 -0.11763 16 1PZ -0.00227 -0.04895 0.00708 -0.02011 -0.03866 17 5 C 1S 0.00823 0.29715 -0.04355 0.38856 -0.17067 18 1PX -0.00547 -0.09837 0.01322 -0.03839 0.07477 19 1PY -0.00149 -0.04299 0.00625 -0.06301 -0.11908 20 1PZ -0.00228 -0.04968 0.00721 -0.02125 0.03655 21 6 C 1S 0.01736 0.32725 -0.04615 0.17602 -0.37854 22 1PX -0.00917 -0.01690 0.00093 0.15154 0.03796 23 1PY -0.00673 -0.11521 0.01537 -0.06572 0.00288 24 1PZ -0.00278 -0.00879 0.00225 0.07162 0.01833 25 7 C 1S 0.06270 0.20270 -0.05313 -0.31607 -0.30705 26 1PX -0.00704 0.08811 -0.00032 -0.05406 -0.10134 27 1PY -0.02544 -0.06682 0.01432 0.08062 0.00123 28 1PZ 0.01656 0.03120 0.00507 -0.01064 -0.03746 29 8 C 1S 0.06410 0.20281 -0.05304 -0.31697 0.30622 30 1PX -0.00730 0.08871 -0.00009 -0.05490 0.10100 31 1PY 0.02536 0.06552 -0.01440 -0.07998 -0.00050 32 1PZ 0.01764 0.03245 0.00509 -0.01219 0.03739 33 9 H 1S 0.00598 0.10039 -0.01455 0.04573 0.17309 34 10 H 1S 0.00148 0.08444 -0.01277 0.14445 0.06881 35 11 H 1S 0.00147 0.08443 -0.01279 0.14452 -0.06847 36 12 H 1S 0.00586 0.10035 -0.01469 0.04599 -0.17311 37 13 H 1S 0.02097 0.06600 -0.01784 -0.10580 -0.14150 38 14 H 1S 0.02164 0.06605 -0.01779 -0.10620 0.14123 39 15 S 1S 0.63488 -0.02769 -0.00734 -0.01860 0.00005 40 1PX -0.15123 0.11676 0.30444 -0.09298 0.00050 41 1PY -0.00294 -0.00036 -0.00531 -0.00031 -0.04518 42 1PZ 0.14272 0.00239 0.36911 0.06727 -0.00128 43 1D 0 0.04261 0.00536 0.07470 0.00290 -0.00003 44 1D+1 0.07688 -0.01487 -0.00905 0.01534 -0.00018 45 1D-1 -0.00187 0.00006 -0.00141 -0.00026 0.00337 46 1D+2 0.05268 -0.01208 -0.04249 0.00715 -0.00001 47 1D-2 -0.00111 0.00014 0.00004 -0.00013 -0.00394 48 16 O 1S 0.44680 0.02279 0.58720 0.05565 -0.00097 49 1PX -0.10037 0.01813 -0.03194 -0.02465 0.00023 50 1PY 0.00362 0.00006 0.00282 0.00023 -0.01075 51 1PZ -0.24331 -0.00903 -0.17974 -0.00390 -0.00003 52 17 O 1S 0.42958 -0.15351 -0.57027 0.08823 -0.00038 53 1PX 0.22473 -0.04594 -0.17693 0.00897 0.00000 54 1PY -0.00181 0.00035 0.00054 -0.00025 -0.01093 55 1PZ 0.12676 -0.03182 -0.04660 0.03004 -0.00033 56 18 H 1S 0.03801 0.07074 -0.03775 -0.14297 0.09313 57 19 H 1S 0.03753 0.07073 -0.03761 -0.14272 -0.09335 6 7 8 9 10 O O O O O Eigenvalues -- -0.91216 -0.85709 -0.78156 -0.73615 -0.73048 1 1 C 1S -0.13309 -0.19466 0.20910 0.20821 -0.03545 2 1PX 0.15741 -0.21450 -0.03932 0.13760 0.02390 3 1PY -0.08807 0.07122 -0.31030 0.12030 -0.04687 4 1PZ 0.06118 -0.08665 -0.03410 0.06812 0.05485 5 2 C 1S 0.13200 -0.19562 0.20926 -0.20974 -0.02446 6 1PX -0.15829 -0.21466 -0.03696 -0.13450 0.03221 7 1PY -0.08575 -0.06736 0.31105 0.12532 0.03927 8 1PZ -0.06293 -0.08789 -0.02843 -0.06271 0.06006 9 3 C 1S -0.28615 -0.19132 -0.28690 -0.12758 0.04345 10 1PX -0.16667 0.14891 -0.01948 0.25851 0.00393 11 1PY -0.01225 -0.01714 0.19963 0.01097 0.00833 12 1PZ -0.08011 0.08158 -0.01253 0.13435 0.01241 13 4 C 1S -0.28321 0.29432 0.09990 0.24144 -0.03878 14 1PX 0.06552 0.15533 0.10628 0.06610 -0.05609 15 1PY 0.18677 0.11577 0.20163 -0.15006 -0.02744 16 1PZ 0.03513 0.08088 0.05286 0.03334 -0.02361 17 5 C 1S 0.28413 0.29339 0.10010 -0.24344 -0.02534 18 1PX -0.06375 0.15446 0.10465 -0.07051 -0.05172 19 1PY 0.18765 -0.11903 -0.20326 -0.14714 0.03648 20 1PZ -0.03171 0.07885 0.04930 -0.03722 -0.02096 21 6 C 1S 0.28585 -0.19170 -0.28688 0.12985 0.03583 22 1PX 0.16717 0.14826 -0.02090 -0.25798 0.01815 23 1PY -0.01498 0.01451 -0.19924 0.01473 -0.00941 24 1PZ 0.08012 0.08140 -0.01596 -0.13321 0.01950 25 7 C 1S -0.35474 0.28025 -0.17064 -0.24886 -0.07300 26 1PX -0.03198 -0.10676 0.06020 0.19909 -0.07174 27 1PY 0.00014 0.01055 -0.17696 -0.07122 -0.04635 28 1PZ -0.00464 -0.05053 0.01254 0.09045 0.03744 29 8 C 1S 0.35487 0.27935 -0.17071 0.24356 -0.08821 30 1PX 0.03155 -0.10716 0.06174 -0.20286 -0.06125 31 1PY -0.00035 -0.00876 0.17628 -0.06532 0.05066 32 1PZ 0.00445 -0.05084 0.01598 -0.08958 0.04486 33 9 H 1S -0.11821 -0.07602 -0.24897 -0.06822 0.01343 34 10 H 1S -0.13860 0.18957 0.05148 0.19185 -0.04301 35 11 H 1S 0.13909 0.18905 0.05162 -0.19414 -0.03210 36 12 H 1S 0.11809 -0.07619 -0.24900 0.06878 0.00942 37 13 H 1S -0.16049 0.13464 -0.18353 -0.16205 -0.05255 38 14 H 1S 0.16061 0.13419 -0.18358 0.15841 -0.06243 39 15 S 1S 0.00059 0.08514 -0.00132 0.01447 0.50697 40 1PX 0.00086 0.07376 0.00617 0.00230 0.06530 41 1PY -0.06275 0.00019 0.00075 -0.08368 0.00324 42 1PZ -0.00166 -0.06629 0.00198 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1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 1PZ 1.48102 52 17 O 1S 0.00000 1.87395 53 1PX 0.00000 0.00000 1.52857 54 1PY 0.00000 0.00000 0.00000 1.62705 55 1PZ 0.00000 0.00000 0.00000 0.00000 1.62589 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 56 18 H 1S 0.82333 57 19 H 1S 0.00000 0.82373 Gross orbital populations: 1 1 1 C 1S 1.09078 2 1PX 0.94255 3 1PY 0.95208 4 1PZ 0.95690 5 2 C 1S 1.09086 6 1PX 0.94203 7 1PY 0.95204 8 1PZ 0.95641 9 3 C 1S 1.11123 10 1PX 0.98510 11 1PY 1.07231 12 1PZ 1.00559 13 4 C 1S 1.10843 14 1PX 1.03352 15 1PY 0.99099 16 1PZ 0.99071 17 5 C 1S 1.10842 18 1PX 1.03419 19 1PY 0.98992 20 1PZ 0.99170 21 6 C 1S 1.11126 22 1PX 0.98489 23 1PY 1.07247 24 1PZ 1.00517 25 7 C 1S 1.13200 26 1PX 1.05957 27 1PY 1.13113 28 1PZ 1.07977 29 8 C 1S 1.13208 30 1PX 1.05929 31 1PY 1.13353 32 1PZ 1.07938 33 9 H 1S 0.84403 34 10 H 1S 0.84960 35 11 H 1S 0.84957 36 12 H 1S 0.84412 37 13 H 1S 0.83449 38 14 H 1S 0.83428 39 15 S 1S 1.84128 40 1PX 0.82418 41 1PY 0.75736 42 1PZ 0.81478 43 1D 0 0.10908 44 1D+1 0.21309 45 1D-1 0.05361 46 1D+2 0.07066 47 1D-2 0.04452 48 16 O 1S 1.87433 49 1PX 1.65322 50 1PY 1.61794 51 1PZ 1.48102 52 17 O 1S 1.87395 53 1PX 1.52857 54 1PY 1.62705 55 1PZ 1.62589 56 18 H 1S 0.82333 57 19 H 1S 0.82373 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.942311 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.941341 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.174222 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.123659 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.124228 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.173782 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.402469 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.404284 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.844034 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.849601 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.849570 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.844119 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 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 0.834488 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.834280 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.728575 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.626517 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.655460 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.823330 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 C 0.000000 8 C 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.823732 Mulliken charges: 1 1 C 0.057689 2 C 0.058659 3 C -0.174222 4 C -0.123659 5 C -0.124228 6 C -0.173782 7 C -0.402469 8 C -0.404284 9 H 0.155966 10 H 0.150399 11 H 0.150430 12 H 0.155881 13 H 0.165512 14 H 0.165720 15 S 1.271425 16 O -0.626517 17 O -0.655460 18 H 0.176670 19 H 0.176268 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.057689 2 C 0.058659 3 C -0.018256 4 C 0.026740 5 C 0.026203 6 C -0.017900 7 C -0.060689 8 C -0.061894 15 S 1.271425 16 O -0.626517 17 O -0.655460 APT charges: 1 1 C 0.057689 2 C 0.058659 3 C -0.174222 4 C -0.123659 5 C -0.124228 6 C -0.173782 7 C -0.402469 8 C -0.404284 9 H 0.155966 10 H 0.150399 11 H 0.150430 12 H 0.155881 13 H 0.165512 14 H 0.165720 15 S 1.271425 16 O -0.626517 17 O -0.655460 18 H 0.176670 19 H 0.176268 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.057689 2 C 0.058659 3 C -0.018256 4 C 0.026740 5 C 0.026203 6 C -0.017900 7 C -0.060689 8 C -0.061894 15 S 1.271425 16 O -0.626517 17 O -0.655460 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.2768 Y= 0.0348 Z= -1.8939 Tot= 3.7849 N-N= 3.374243171471D+02 E-N=-6.029630041486D+02 KE=-3.433483224700D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.177653 -0.910106 2 O -1.108562 -1.100366 3 O -1.093615 -0.873620 4 O -1.032074 -1.025086 5 O -0.999216 -1.003805 6 O -0.912156 -0.910881 7 O -0.857086 -0.858459 8 O -0.781562 -0.776612 9 O -0.736151 -0.735658 10 O -0.730476 -0.605904 11 O -0.641359 -0.624075 12 O -0.620773 -0.577233 13 O -0.602899 -0.608438 14 O -0.552503 -0.407042 15 O -0.551766 -0.464145 16 O -0.541908 -0.438718 17 O -0.537848 -0.519689 18 O -0.532193 -0.417051 19 O -0.520188 -0.530153 20 O -0.510038 -0.481403 21 O -0.482737 -0.441447 22 O -0.466196 -0.448624 23 O -0.442335 -0.437716 24 O -0.433144 -0.269582 25 O -0.430135 -0.270177 26 O -0.414644 -0.388160 27 O -0.402355 -0.407752 28 O -0.330726 -0.323052 29 O -0.329786 -0.312462 30 V -0.051816 -0.300109 31 V -0.014741 -0.163567 32 V 0.018160 -0.259150 33 V 0.027359 -0.240071 34 V 0.041928 -0.101485 35 V 0.081591 -0.238730 36 V 0.104351 -0.032573 37 V 0.128750 -0.216676 38 V 0.132916 -0.209368 39 V 0.145602 -0.230231 40 V 0.158162 -0.196701 41 V 0.171423 -0.214790 42 V 0.177840 -0.197605 43 V 0.184156 -0.209013 44 V 0.197328 -0.235262 45 V 0.197803 -0.220719 46 V 0.202940 -0.239630 47 V 0.204191 -0.241731 48 V 0.208559 -0.268259 49 V 0.213722 -0.223871 50 V 0.214862 -0.230581 51 V 0.214888 -0.230099 52 V 0.221161 -0.233259 53 V 0.294327 -0.068230 54 V 0.299360 -0.124035 55 V 0.305504 -0.092266 56 V 0.309683 -0.106056 57 V 0.342950 -0.038922 Total kinetic energy from orbitals=-3.433483224700D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 123.345 -0.437 79.108 32.692 -0.094 56.401 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 -0.000034667 -0.000016810 0.000001728 2 6 -0.000024304 0.000022023 0.000004419 3 6 0.000047682 -0.000026843 0.000014777 4 6 -0.000027481 -0.000001602 -0.000015882 5 6 -0.000027613 0.000001426 -0.000016488 6 6 0.000046787 0.000026687 0.000014369 7 6 0.003493732 0.003704241 -0.003668947 8 6 0.003668151 -0.003824188 -0.003960725 9 1 -0.000005752 0.000016504 -0.000002477 10 1 -0.000001235 -0.000002238 0.000003448 11 1 -0.000001146 0.000002236 0.000003878 12 1 -0.000006346 -0.000016292 -0.000002508 13 1 0.000017092 0.000016302 0.000005705 14 1 0.000015723 -0.000017155 0.000006178 15 16 -0.007180340 0.000108582 0.007590964 16 8 0.000012988 0.000000544 0.000009562 17 8 0.000007238 0.000006117 -0.000007921 18 1 -0.000000789 -0.000004292 0.000010074 19 1 0.000000280 0.000004756 0.000009848 ------------------------------------------------------------------- Cartesian Forces: Max 0.007590964 RMS 0.001837051 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004837734 RMS 0.000727895 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 --- -0.01773 0.00478 0.00560 0.00675 0.00811 Eigenvalues --- 0.00848 0.01046 0.01283 0.01491 0.01583 Eigenvalues --- 0.01693 0.01953 0.02000 0.02223 0.02296 Eigenvalues --- 0.02546 0.02864 0.03010 0.03158 0.03476 Eigenvalues --- 0.03507 0.04170 0.06479 0.07908 0.10093 Eigenvalues --- 0.10363 0.10912 0.11041 0.11057 0.11395 Eigenvalues --- 0.14736 0.14828 0.15981 0.22876 0.23496 Eigenvalues --- 0.25882 0.26179 0.27010 0.27116 0.27494 Eigenvalues --- 0.27971 0.30151 0.37016 0.38551 0.42172 Eigenvalues --- 0.50007 0.52660 0.57879 0.62130 0.64616 Eigenvalues --- 0.70912 Eigenvectors required to have negative eigenvalues: R14 R17 D21 D11 D24 1 -0.50980 -0.50811 0.30944 -0.30780 0.24275 D14 R22 R21 A29 A36 1 -0.24192 -0.13517 -0.13395 0.10260 -0.08808 RFO step: Lambda0=2.176367165D-03 Lambda=-4.89122491D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03354881 RMS(Int)= 0.00133173 Iteration 2 RMS(Cart)= 0.00120619 RMS(Int)= 0.00044096 Iteration 3 RMS(Cart)= 0.00000247 RMS(Int)= 0.00044096 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00044096 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77672 0.00081 0.00000 -0.01997 -0.02047 2.75625 R2 2.76298 -0.00001 0.00000 -0.00970 -0.00977 2.75321 R3 2.57745 0.00043 0.00000 0.02093 0.02082 2.59828 R4 2.76259 -0.00001 0.00000 -0.00945 -0.00953 2.75306 R5 2.57831 0.00043 0.00000 0.02040 0.02017 2.59848 R6 2.55512 0.00000 0.00000 0.00555 0.00563 2.56075 R7 2.05994 -0.00002 0.00000 -0.00037 -0.00037 2.05957 R8 2.74384 0.00006 0.00000 -0.00786 -0.00771 2.73613 R9 2.05905 0.00000 0.00000 -0.00012 -0.00012 2.05893 R10 2.55503 0.00000 0.00000 0.00561 0.00569 2.56072 R11 2.05904 0.00000 0.00000 -0.00010 -0.00010 2.05895 R12 2.05992 -0.00002 0.00000 -0.00035 -0.00035 2.05957 R13 2.04857 0.00002 0.00000 0.00036 0.00036 2.04893 R14 4.58080 0.00460 0.00000 -0.14279 -0.14317 4.43763 R15 2.05108 -0.00006 0.00000 0.00085 0.00124 2.05233 R16 2.04877 0.00002 0.00000 0.00027 0.00027 2.04904 R17 4.55550 0.00484 0.00000 -0.11860 -0.11887 4.43663 R18 2.05165 -0.00008 0.00000 0.00047 0.00072 2.05237 R19 2.68702 0.00001 0.00000 0.00599 0.00599 2.69301 R20 2.69095 0.00000 0.00000 0.00504 0.00504 2.69599 R21 4.67760 0.00124 0.00000 -0.00928 -0.00893 4.66867 R22 4.68340 0.00117 0.00000 -0.01426 -0.01389 4.66951 A1 2.05517 -0.00007 0.00000 0.00429 0.00445 2.05962 A2 2.09876 0.00011 0.00000 -0.01009 -0.01131 2.08744 A3 2.11721 0.00000 0.00000 0.00199 0.00277 2.11998 A4 2.05547 -0.00007 0.00000 0.00414 0.00437 2.05984 A5 2.09799 0.00009 0.00000 -0.00962 -0.01097 2.08702 A6 2.11749 0.00001 0.00000 0.00178 0.00265 2.12014 A7 2.12157 -0.00002 0.00000 -0.00291 -0.00314 2.11843 A8 2.04078 0.00000 0.00000 0.00409 0.00420 2.04498 A9 2.12074 0.00002 0.00000 -0.00123 -0.00112 2.11962 A10 2.10608 0.00009 0.00000 -0.00141 -0.00141 2.10468 A11 2.12461 -0.00005 0.00000 -0.00199 -0.00199 2.12262 A12 2.05248 -0.00004 0.00000 0.00340 0.00339 2.05587 A13 2.10609 0.00009 0.00000 -0.00137 -0.00136 2.10473 A14 2.05246 -0.00004 0.00000 0.00340 0.00339 2.05585 A15 2.12464 -0.00005 0.00000 -0.00203 -0.00204 2.12259 A16 2.12163 -0.00002 0.00000 -0.00295 -0.00317 2.11846 A17 2.04068 0.00000 0.00000 0.00416 0.00426 2.04494 A18 2.12079 0.00002 0.00000 -0.00125 -0.00115 2.11964 A19 2.12263 0.00011 0.00000 -0.00896 -0.00891 2.11372 A20 1.56793 0.00090 0.00000 0.03575 0.03629 1.60422 A21 2.17950 0.00009 0.00000 -0.01118 -0.01293 2.16657 A22 2.00160 -0.00028 0.00000 -0.03255 -0.03280 1.96880 A23 1.94824 0.00000 0.00000 0.00177 0.00083 1.94908 A24 2.12221 0.00012 0.00000 -0.00883 -0.00874 2.11347 A25 1.57275 0.00086 0.00000 0.03167 0.03210 1.60485 A26 2.17811 0.00011 0.00000 -0.01043 -0.01195 2.16616 A27 1.99420 -0.00023 0.00000 -0.02397 -0.02424 1.96996 A28 1.94813 0.00000 0.00000 0.00176 0.00092 1.94906 A29 1.25721 -0.00104 0.00000 0.02996 0.02916 1.28637 A30 1.98983 0.00006 0.00000 -0.01403 -0.01384 1.97598 A31 1.84813 0.00025 0.00000 0.03316 0.03260 1.88073 A32 1.16694 -0.00057 0.00000 0.02776 0.02797 1.19491 A33 1.98621 0.00006 0.00000 -0.00828 -0.00801 1.97821 A34 1.84686 0.00026 0.00000 0.03494 0.03442 1.88128 A35 1.16864 -0.00058 0.00000 0.02587 0.02640 1.19504 A36 2.27233 -0.00004 0.00000 -0.03864 -0.03871 2.23362 A37 2.43291 -0.00022 0.00000 -0.00327 -0.00357 2.42934 A38 2.43513 -0.00021 0.00000 -0.00763 -0.00820 2.42693 A39 1.44931 0.00033 0.00000 0.03546 0.03527 1.48458 A40 1.45079 0.00032 0.00000 0.03360 0.03343 1.48422 A41 0.89655 -0.00010 0.00000 0.02202 0.02362 0.92017 D1 0.00127 0.00000 0.00000 -0.00205 -0.00206 -0.00079 D2 2.97762 0.00025 0.00000 -0.02664 -0.02630 2.95132 D3 -2.97633 -0.00025 0.00000 0.02350 0.02317 -2.95316 D4 0.00001 0.00000 0.00000 -0.00109 -0.00107 -0.00105 D5 0.01927 -0.00008 0.00000 0.00763 0.00766 0.02692 D6 -3.13665 -0.00008 0.00000 0.00368 0.00371 -3.13294 D7 2.99505 0.00018 0.00000 -0.01940 -0.01946 2.97559 D8 -0.16087 0.00019 0.00000 -0.02334 -0.02340 -0.18427 D9 2.90096 0.00028 0.00000 -0.05471 -0.05447 2.84649 D10 0.81965 -0.00005 0.00000 -0.03700 -0.03676 0.78289 D11 -0.53626 0.00116 0.00000 -0.13537 -0.13466 -0.67092 D12 -0.07072 0.00002 0.00000 -0.02840 -0.02844 -0.09916 D13 -2.15203 -0.00031 0.00000 -0.01069 -0.01073 -2.16276 D14 2.77524 0.00090 0.00000 -0.10906 -0.10863 2.66662 D15 -0.02108 0.00008 0.00000 -0.00473 -0.00476 -0.02584 D16 3.13490 0.00008 0.00000 -0.00093 -0.00095 3.13394 D17 -2.99548 -0.00018 0.00000 0.02127 0.02131 -2.97417 D18 0.16049 -0.00018 0.00000 0.02508 0.02512 0.18562 D19 -2.90115 -0.00025 0.00000 0.05422 0.05395 -2.84719 D20 -0.82564 0.00012 0.00000 0.04417 0.04381 -0.78182 D21 0.54440 -0.00121 0.00000 0.12872 0.12807 0.67247 D22 0.06923 0.00000 0.00000 0.02892 0.02895 0.09818 D23 2.14474 0.00037 0.00000 0.01887 0.01882 2.16356 D24 -2.76841 -0.00096 0.00000 0.10342 0.10308 -2.66533 D25 0.02084 -0.00008 0.00000 0.00618 0.00619 0.02704 D26 -3.12486 -0.00003 0.00000 0.00528 0.00529 -3.11957 D27 -3.13578 -0.00008 0.00000 0.00225 0.00226 -3.13352 D28 0.00170 -0.00003 0.00000 0.00135 0.00136 0.00305 D29 0.00034 0.00000 0.00000 -0.00060 -0.00059 -0.00026 D30 3.13795 0.00005 0.00000 -0.00141 -0.00142 3.13653 D31 -3.13731 -0.00005 0.00000 0.00028 0.00029 -3.13702 D32 0.00030 0.00000 0.00000 -0.00054 -0.00053 -0.00024 D33 -0.02066 0.00008 0.00000 -0.00641 -0.00642 -0.02708 D34 3.13592 0.00008 0.00000 -0.00233 -0.00235 3.13357 D35 3.12508 0.00003 0.00000 -0.00557 -0.00557 3.11951 D36 -0.00153 0.00003 0.00000 -0.00149 -0.00150 -0.00303 D37 -0.89935 0.00066 0.00000 0.02639 0.02651 -0.87285 D38 0.99718 0.00034 0.00000 0.03068 0.03051 1.02769 D39 -2.67724 0.00068 0.00000 -0.00882 -0.00940 -2.68663 D40 -1.36809 0.00071 0.00000 0.02654 0.02675 -1.34134 D41 -3.08354 0.00012 0.00000 0.02706 0.02753 -3.05602 D42 -1.18701 -0.00021 0.00000 0.03135 0.03153 -1.15548 D43 1.42176 0.00014 0.00000 -0.00815 -0.00838 1.41338 D44 2.73090 0.00017 0.00000 0.02721 0.02777 2.75867 D45 0.89944 -0.00065 0.00000 -0.02658 -0.02682 0.87263 D46 -1.00179 -0.00033 0.00000 -0.02323 -0.02331 -1.02510 D47 2.67904 -0.00068 0.00000 0.00618 0.00666 2.68570 D48 1.36683 -0.00069 0.00000 -0.02529 -0.02580 1.34103 D49 3.08347 -0.00011 0.00000 -0.02683 -0.02722 3.05626 D50 1.18224 0.00021 0.00000 -0.02348 -0.02371 1.15853 D51 -1.42012 -0.00015 0.00000 0.00593 0.00627 -1.41385 D52 -2.73233 -0.00015 0.00000 -0.02554 -0.02620 -2.75853 Item Value Threshold Converged? Maximum Force 0.004838 0.000450 NO RMS Force 0.000728 0.000300 NO Maximum Displacement 0.162213 0.001800 NO RMS Displacement 0.033539 0.001200 NO Predicted change in Energy= 9.571162D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.659972 0.735713 -0.644920 2 6 0 0.656333 -0.722751 -0.659916 3 6 0 1.796340 -1.416048 -0.074981 4 6 0 2.847073 -0.734435 0.442347 5 6 0 2.850459 0.713378 0.457873 6 6 0 1.803124 1.410892 -0.044916 7 6 0 -0.483921 1.421228 -0.979679 8 6 0 -0.491670 -1.395076 -1.007538 9 1 0 1.775848 -2.505666 -0.087045 10 1 0 3.710694 -1.249017 0.862421 11 1 0 3.716373 1.214768 0.889055 12 1 0 1.787787 2.500602 -0.033635 13 1 0 -0.604781 2.467939 -0.723992 14 1 0 -0.617434 -2.446407 -0.773864 15 16 0 -1.813603 0.003112 0.337656 16 8 0 -1.432255 -0.009201 1.710709 17 8 0 -3.132072 0.012668 -0.207224 18 1 0 -1.171900 -1.074178 -1.791029 19 1 0 -1.165968 1.119875 -1.769294 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.458545 0.000000 3 C 2.499247 1.456855 0.000000 4 C 2.850771 2.452440 1.355089 0.000000 5 C 2.452526 2.850633 2.435068 1.447900 0.000000 6 C 1.456938 2.499157 2.827108 2.435094 1.355077 7 C 1.374949 2.449300 3.750761 4.214803 3.699419 8 C 2.449088 1.375054 2.470848 3.699435 4.214598 9 H 3.473174 2.181807 1.089877 2.136595 3.437145 10 H 3.939306 3.453054 2.138077 1.089540 2.180517 11 H 3.453138 3.939179 3.396629 2.180509 1.089549 12 H 2.181851 3.473099 3.916878 3.437166 2.136592 13 H 2.146266 3.431474 4.612153 4.850860 4.051416 14 H 3.431367 2.146266 2.715949 4.051275 4.850536 15 S 2.760568 2.760908 3.900765 4.719834 4.719365 16 O 3.237484 3.239016 3.948637 4.521876 4.520328 17 O 3.885096 3.885587 5.133026 6.060551 6.060035 18 H 2.818692 2.178383 3.445597 4.610373 4.942903 19 H 2.178499 2.819002 4.251691 4.943109 4.610554 6 7 8 9 10 6 C 0.000000 7 C 2.470721 0.000000 8 C 3.750490 2.816452 0.000000 9 H 3.916879 4.617775 2.687444 0.000000 10 H 3.396645 5.302672 4.601950 2.494851 0.000000 11 H 2.138057 4.601876 5.302450 4.308136 2.463935 12 H 1.089877 2.687137 4.617436 5.006567 4.308147 13 H 2.715971 1.084245 3.875058 5.550661 5.912342 14 H 4.611857 3.875408 1.084305 2.490589 4.779525 15 S 3.899861 2.348293 2.347761 4.399829 5.688678 16 O 3.945449 3.191184 3.192839 4.444793 5.357860 17 O 5.132011 3.097327 3.097413 5.517620 7.039846 18 H 4.251500 2.712684 1.086069 3.693499 5.559774 19 H 3.445821 1.086046 2.712919 4.962741 6.026559 11 12 13 14 15 11 H 0.000000 12 H 2.494829 0.000000 13 H 4.779616 2.490390 0.000000 14 H 5.911970 5.550309 4.914615 0.000000 15 S 5.687950 4.398332 2.943420 2.943881 0.000000 16 O 5.355520 4.439654 3.570533 3.574494 1.425080 17 O 7.039039 5.515883 3.561265 3.562517 1.426656 18 H 6.026386 4.962584 3.742564 1.795847 2.470554 19 H 5.559954 3.693724 1.795791 3.743012 2.470998 16 17 18 19 16 O 0.000000 17 O 2.562874 0.000000 18 H 3.669350 2.744439 0.000000 19 H 3.668262 2.744364 2.194169 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.656490 0.728141 -0.645895 2 6 0 0.657111 -0.730403 -0.643904 3 6 0 1.803224 -1.413518 -0.058922 4 6 0 2.855483 -0.722868 0.443095 5 6 0 2.854645 0.725031 0.441759 6 6 0 1.801758 1.413589 -0.061781 7 6 0 -0.491748 1.406377 -0.980607 8 6 0 -0.491264 -1.410071 -0.975658 9 1 0 1.785909 -2.503257 -0.058170 10 1 0 3.723538 -1.230005 0.863083 11 1 0 3.722030 1.233929 0.861023 12 1 0 1.783240 2.503307 -0.063066 13 1 0 -0.613960 2.455639 -0.736271 14 1 0 -0.612255 -2.458970 -0.728901 15 16 0 -1.807994 -0.000162 0.362385 16 8 0 -1.417079 0.004632 1.732792 17 8 0 -3.130241 -0.000792 -0.173348 18 1 0 -1.177879 -1.100305 -1.758057 19 1 0 -1.178362 1.093861 -1.761881 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0203303 0.7020064 0.6545346 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 337.9276668463 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational lab\Y3 Transition States\chel_TS_optfreq_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999979 0.006414 -0.000491 -0.000950 Ang= 0.75 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.391446964301E-02 A.U. after 17 cycles NFock= 16 Conv=0.64D-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 0.003094327 -0.002440879 0.001323582 2 6 0.002974580 0.002410824 0.001368222 3 6 -0.001022835 0.000060119 -0.000855860 4 6 0.000555278 0.001179192 0.000234815 5 6 0.000555478 -0.001188308 0.000215411 6 6 -0.001039243 -0.000043180 -0.000892777 7 6 -0.004459990 0.000321689 0.001054871 8 6 -0.004319502 -0.000373051 0.000952884 9 1 -0.000016551 0.000022552 0.000019230 10 1 -0.000029766 0.000018171 0.000019268 11 1 -0.000031237 -0.000018598 0.000019797 12 1 -0.000015214 -0.000021888 0.000018927 13 1 0.000153370 0.000124740 -0.000131803 14 1 0.000118273 -0.000081584 -0.000097435 15 16 0.002576919 0.000080959 -0.001685469 16 8 -0.000208644 -0.000035046 -0.000339959 17 8 0.000369060 -0.000025271 0.000006686 18 1 0.000355700 -0.000147418 -0.000605246 19 1 0.000389997 0.000156979 -0.000625146 ------------------------------------------------------------------- Cartesian Forces: Max 0.004459990 RMS 0.001275762 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002899542 RMS 0.000529980 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 --- -0.03090 0.00479 0.00561 0.00675 0.00812 Eigenvalues --- 0.00849 0.01046 0.01283 0.01576 0.01596 Eigenvalues --- 0.01710 0.01953 0.02039 0.02223 0.02296 Eigenvalues --- 0.02545 0.02864 0.03010 0.03149 0.03473 Eigenvalues --- 0.03528 0.04238 0.06463 0.07878 0.10069 Eigenvalues --- 0.10362 0.10911 0.11040 0.11056 0.11384 Eigenvalues --- 0.14735 0.14826 0.15969 0.22859 0.23481 Eigenvalues --- 0.25879 0.26178 0.27001 0.27112 0.27493 Eigenvalues --- 0.27971 0.30131 0.36867 0.38549 0.42168 Eigenvalues --- 0.50007 0.52654 0.57869 0.61943 0.64614 Eigenvalues --- 0.70904 Eigenvectors required to have negative eigenvalues: R14 R17 D11 D21 D14 1 -0.52282 -0.51719 -0.30268 0.30179 -0.24828 D24 R22 R21 A29 R1 1 0.24732 -0.11525 -0.11368 0.10721 -0.08147 RFO step: Lambda0=3.549515021D-04 Lambda=-1.25173854D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00997903 RMS(Int)= 0.00010582 Iteration 2 RMS(Cart)= 0.00011318 RMS(Int)= 0.00004002 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00004002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75625 -0.00147 0.00000 0.00336 0.00332 2.75957 R2 2.75321 -0.00079 0.00000 0.00110 0.00110 2.75431 R3 2.59828 0.00290 0.00000 -0.00209 -0.00211 2.59617 R4 2.75306 -0.00076 0.00000 0.00123 0.00123 2.75428 R5 2.59848 0.00285 0.00000 -0.00218 -0.00220 2.59627 R6 2.56075 0.00059 0.00000 -0.00055 -0.00054 2.56020 R7 2.05957 -0.00002 0.00000 0.00005 0.00005 2.05962 R8 2.73613 -0.00102 0.00000 0.00034 0.00035 2.73648 R9 2.05893 -0.00002 0.00000 -0.00001 -0.00001 2.05892 R10 2.56072 0.00059 0.00000 -0.00053 -0.00053 2.56019 R11 2.05895 -0.00003 0.00000 -0.00003 -0.00003 2.05892 R12 2.05957 -0.00002 0.00000 0.00005 0.00005 2.05962 R13 2.04893 0.00007 0.00000 -0.00053 -0.00053 2.04840 R14 4.43763 -0.00164 0.00000 0.04852 0.04852 4.48615 R15 2.05233 0.00006 0.00000 -0.00044 -0.00042 2.05191 R16 2.04904 0.00004 0.00000 -0.00063 -0.00063 2.04840 R17 4.43663 -0.00163 0.00000 0.04781 0.04780 4.48443 R18 2.05237 0.00007 0.00000 -0.00043 -0.00041 2.05196 R19 2.69301 -0.00038 0.00000 -0.00276 -0.00276 2.69025 R20 2.69599 -0.00034 0.00000 -0.00221 -0.00221 2.69378 R21 4.66867 -0.00003 0.00000 0.02139 0.02141 4.69008 R22 4.66951 -0.00002 0.00000 0.02078 0.02080 4.69031 A1 2.05962 0.00019 0.00000 -0.00079 -0.00079 2.05884 A2 2.08744 -0.00014 0.00000 0.00502 0.00491 2.09235 A3 2.11998 -0.00005 0.00000 -0.00204 -0.00200 2.11797 A4 2.05984 0.00017 0.00000 -0.00100 -0.00099 2.05885 A5 2.08702 -0.00011 0.00000 0.00543 0.00530 2.09232 A6 2.12014 -0.00006 0.00000 -0.00219 -0.00215 2.11798 A7 2.11843 0.00003 0.00000 0.00087 0.00086 2.11929 A8 2.04498 -0.00002 0.00000 -0.00066 -0.00066 2.04432 A9 2.11962 -0.00001 0.00000 -0.00019 -0.00018 2.11944 A10 2.10468 -0.00021 0.00000 0.00010 0.00009 2.10477 A11 2.12262 0.00011 0.00000 0.00018 0.00018 2.12281 A12 2.05587 0.00010 0.00000 -0.00028 -0.00028 2.05560 A13 2.10473 -0.00021 0.00000 0.00004 0.00004 2.10477 A14 2.05585 0.00010 0.00000 -0.00026 -0.00026 2.05559 A15 2.12259 0.00011 0.00000 0.00021 0.00021 2.12281 A16 2.11846 0.00003 0.00000 0.00084 0.00083 2.11929 A17 2.04494 -0.00002 0.00000 -0.00062 -0.00062 2.04432 A18 2.11964 -0.00001 0.00000 -0.00020 -0.00019 2.11944 A19 2.11372 -0.00006 0.00000 0.00185 0.00188 2.11560 A20 1.60422 -0.00044 0.00000 -0.01251 -0.01248 1.59174 A21 2.16657 -0.00044 0.00000 0.00070 0.00059 2.16716 A22 1.96880 0.00036 0.00000 0.01153 0.01150 1.98030 A23 1.94908 0.00026 0.00000 0.00229 0.00225 1.95132 A24 2.11347 -0.00004 0.00000 0.00210 0.00213 2.11560 A25 1.60485 -0.00044 0.00000 -0.01288 -0.01284 1.59201 A26 2.16616 -0.00042 0.00000 0.00100 0.00088 2.16704 A27 1.96996 0.00032 0.00000 0.00976 0.00973 1.97969 A28 1.94906 0.00024 0.00000 0.00230 0.00225 1.95130 A29 1.28637 0.00078 0.00000 -0.00927 -0.00933 1.27704 A30 1.97598 0.00006 0.00000 0.00950 0.00949 1.98548 A31 1.88073 -0.00030 0.00000 -0.01538 -0.01546 1.86527 A32 1.19491 0.00036 0.00000 -0.01037 -0.01034 1.18458 A33 1.97821 0.00003 0.00000 0.00607 0.00608 1.98428 A34 1.88128 -0.00032 0.00000 -0.01616 -0.01623 1.86505 A35 1.19504 0.00035 0.00000 -0.01040 -0.01035 1.18469 A36 2.23362 0.00006 0.00000 0.01344 0.01345 2.24707 A37 2.42934 0.00010 0.00000 0.00311 0.00310 2.43244 A38 2.42693 0.00013 0.00000 0.00670 0.00667 2.43360 A39 1.48458 -0.00022 0.00000 -0.01517 -0.01523 1.46935 A40 1.48422 -0.00020 0.00000 -0.01463 -0.01470 1.46952 A41 0.92017 0.00005 0.00000 -0.00946 -0.00935 0.91082 D1 -0.00079 0.00001 0.00000 0.00094 0.00094 0.00015 D2 2.95132 -0.00001 0.00000 0.01365 0.01369 2.96502 D3 -2.95316 0.00002 0.00000 -0.01153 -0.01157 -2.96474 D4 -0.00105 0.00001 0.00000 0.00118 0.00118 0.00013 D5 0.02692 0.00000 0.00000 -0.00187 -0.00187 0.02506 D6 -3.13294 0.00003 0.00000 -0.00063 -0.00062 -3.13356 D7 2.97559 -0.00003 0.00000 0.01165 0.01163 2.98722 D8 -0.18427 0.00000 0.00000 0.01289 0.01287 -0.17140 D9 2.84649 0.00005 0.00000 0.01863 0.01866 2.86516 D10 0.78289 -0.00007 0.00000 0.01266 0.01270 0.79559 D11 -0.67092 -0.00068 0.00000 0.03536 0.03540 -0.63552 D12 -0.09916 0.00004 0.00000 0.00555 0.00555 -0.09361 D13 -2.16276 -0.00007 0.00000 -0.00043 -0.00042 -2.16317 D14 2.66662 -0.00069 0.00000 0.02228 0.02228 2.68890 D15 -0.02584 -0.00001 0.00000 0.00057 0.00057 -0.02527 D16 3.13394 -0.00003 0.00000 -0.00059 -0.00060 3.13335 D17 -2.97417 0.00001 0.00000 -0.01326 -0.01324 -2.98741 D18 0.18562 -0.00001 0.00000 -0.01442 -0.01440 0.17122 D19 -2.84719 -0.00001 0.00000 -0.01793 -0.01797 -2.86516 D20 -0.78182 0.00006 0.00000 -0.01429 -0.01433 -0.79615 D21 0.67247 0.00066 0.00000 -0.03646 -0.03650 0.63597 D22 0.09818 0.00000 0.00000 -0.00460 -0.00460 0.09358 D23 2.16356 0.00007 0.00000 -0.00096 -0.00096 2.16259 D24 -2.66533 0.00067 0.00000 -0.02313 -0.02314 -2.68847 D25 0.02704 0.00000 0.00000 -0.00121 -0.00120 0.02583 D26 -3.11957 -0.00002 0.00000 -0.00127 -0.00127 -3.12084 D27 -3.13352 0.00002 0.00000 -0.00001 0.00000 -3.13352 D28 0.00305 -0.00001 0.00000 -0.00006 -0.00006 0.00299 D29 -0.00026 0.00000 0.00000 0.00030 0.00030 0.00004 D30 3.13653 -0.00003 0.00000 0.00022 0.00021 3.13674 D31 -3.13702 0.00003 0.00000 0.00035 0.00036 -3.13666 D32 -0.00024 0.00000 0.00000 0.00027 0.00027 0.00004 D33 -0.02708 0.00000 0.00000 0.00127 0.00126 -0.02581 D34 3.13357 -0.00002 0.00000 -0.00002 -0.00003 3.13354 D35 3.11951 0.00003 0.00000 0.00135 0.00135 3.12086 D36 -0.00303 0.00000 0.00000 0.00006 0.00006 -0.00297 D37 -0.87285 -0.00036 0.00000 -0.00835 -0.00831 -0.88115 D38 1.02769 -0.00006 0.00000 -0.00650 -0.00651 1.02118 D39 -2.68663 -0.00028 0.00000 0.00796 0.00786 -2.67878 D40 -1.34134 -0.00024 0.00000 -0.00653 -0.00651 -1.34785 D41 -3.05602 -0.00018 0.00000 -0.00760 -0.00752 -3.06354 D42 -1.15548 0.00011 0.00000 -0.00574 -0.00573 -1.16121 D43 1.41338 -0.00010 0.00000 0.00871 0.00864 1.42202 D44 2.75867 -0.00006 0.00000 -0.00578 -0.00573 2.75295 D45 0.87263 0.00036 0.00000 0.00861 0.00856 0.88119 D46 -1.02510 0.00003 0.00000 0.00244 0.00244 -1.02266 D47 2.68570 0.00031 0.00000 -0.00671 -0.00660 2.67910 D48 1.34103 0.00024 0.00000 0.00682 0.00679 1.34782 D49 3.05626 0.00018 0.00000 0.00736 0.00728 3.06353 D50 1.15853 -0.00015 0.00000 0.00118 0.00115 1.15968 D51 -1.41385 0.00013 0.00000 -0.00797 -0.00789 -1.42174 D52 -2.75853 0.00006 0.00000 0.00556 0.00550 -2.75302 Item Value Threshold Converged? Maximum Force 0.002900 0.000450 NO RMS Force 0.000530 0.000300 NO Maximum Displacement 0.047389 0.001800 NO RMS Displacement 0.009985 0.001200 NO Predicted change in Energy= 1.167029D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.656610 0.736981 -0.642664 2 6 0 0.652564 -0.723240 -0.657426 3 6 0 1.793982 -1.415786 -0.072735 4 6 0 2.844727 -0.734353 0.444056 5 6 0 2.848803 0.713652 0.458588 6 6 0 1.801923 1.411220 -0.044318 7 6 0 -0.479220 1.428148 -0.988497 8 6 0 -0.487076 -1.400959 -1.017265 9 1 0 1.773242 -2.505436 -0.083917 10 1 0 3.708170 -1.248790 0.864653 11 1 0 3.715122 1.214672 0.889346 12 1 0 1.787322 2.500974 -0.033642 13 1 0 -0.592050 2.479251 -0.748850 14 1 0 -0.605807 -2.456055 -0.798941 15 16 0 -1.816888 0.002691 0.358515 16 8 0 -1.436026 -0.013805 1.730146 17 8 0 -3.126804 0.011660 -0.203672 18 1 0 -1.176945 -1.068291 -1.786995 19 1 0 -1.171251 1.114860 -1.764353 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.460301 0.000000 3 C 2.500568 1.457504 0.000000 4 C 2.851953 2.453357 1.354801 0.000000 5 C 2.453368 2.851949 2.435048 1.448084 0.000000 6 C 1.457518 2.500569 2.827160 2.435043 1.354797 7 C 1.373834 2.453367 3.754201 4.216306 3.698689 8 C 2.453392 1.373887 2.468923 3.698747 4.216374 9 H 3.474527 2.181984 1.089905 2.136251 3.437102 10 H 3.940471 3.453934 2.137919 1.089533 2.180500 11 H 3.453946 3.940466 3.396423 2.180498 1.089533 12 H 2.181992 3.474527 3.916960 3.437098 2.136248 13 H 2.146143 3.437058 4.617531 4.854041 4.051508 14 H 3.437091 2.146199 2.714502 4.051602 4.854148 15 S 2.767622 2.767184 3.903388 4.720297 4.720610 16 O 3.251619 3.250540 3.955867 4.527479 4.528335 17 O 3.877244 3.876802 5.125318 6.052707 6.053038 18 H 2.816101 2.177634 3.447586 4.611176 4.942126 19 H 2.177626 2.816061 4.249511 4.942138 4.611211 6 7 8 9 10 6 C 0.000000 7 C 2.468881 0.000000 8 C 3.754263 2.829264 0.000000 9 H 3.916962 4.622221 2.683290 0.000000 10 H 3.396419 5.304187 4.600528 2.494572 0.000000 11 H 2.137917 4.600475 5.304259 4.307824 2.463596 12 H 1.089904 2.683265 4.622281 5.006682 4.307821 13 H 2.714436 1.083965 3.890899 5.557324 5.915537 14 H 4.617622 3.890885 1.083969 2.484667 4.778643 15 S 3.904104 2.373968 2.373058 4.401759 5.687588 16 O 3.957744 3.222689 3.220709 4.449545 5.360693 17 O 5.126062 3.103561 3.102513 5.510042 7.031851 18 H 4.249535 2.712310 1.085851 3.697224 5.561310 19 H 3.447624 1.085822 2.712117 4.959883 6.025551 11 12 13 14 15 11 H 0.000000 12 H 2.494573 0.000000 13 H 4.778554 2.484633 0.000000 14 H 5.915655 5.557416 4.935579 0.000000 15 S 5.688042 4.402901 2.976548 2.975207 0.000000 16 O 5.361943 4.452531 3.615667 3.612496 1.423621 17 O 7.032345 5.511282 3.579275 3.577623 1.425487 18 H 6.025532 4.959916 3.742312 1.796757 2.481883 19 H 5.561360 3.697272 1.796743 3.742082 2.482003 16 17 18 19 16 O 0.000000 17 O 2.568857 0.000000 18 H 3.680943 2.734073 0.000000 19 H 3.681781 2.734404 2.183275 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.656216 0.731075 -0.644626 2 6 0 0.655713 -0.729225 -0.646145 3 6 0 1.801082 -1.413665 -0.059637 4 6 0 2.852129 -0.725023 0.446879 5 6 0 2.852692 0.723060 0.448279 6 6 0 1.802164 1.413493 -0.056861 7 6 0 -0.482640 1.416315 -0.992296 8 6 0 -0.483633 -1.412947 -0.995405 9 1 0 1.782985 -2.503419 -0.060868 10 1 0 3.718455 -1.233525 0.868765 11 1 0 3.719429 1.230069 0.871116 12 1 0 1.784917 2.503260 -0.056000 13 1 0 -0.597135 2.469271 -0.761745 14 1 0 -0.598919 -2.466305 -0.767074 15 16 0 -1.811584 -0.000115 0.372753 16 8 0 -1.425394 -0.003247 1.742988 17 8 0 -3.123677 0.000573 -0.184406 18 1 0 -1.177284 -1.088949 -1.765435 19 1 0 -1.176884 1.094324 -1.762592 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0008820 0.7007830 0.6545989 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 337.6448153331 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational lab\Y3 Transition States\chel_TS_optfreq_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001459 0.000743 0.000165 Ang= -0.19 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.399508569893E-02 A.U. after 16 cycles NFock= 15 Conv=0.73D-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 -0.000578746 0.000492167 -0.000238158 2 6 -0.000589486 -0.000498192 -0.000259025 3 6 0.000217446 -0.000024701 0.000183329 4 6 -0.000110702 -0.000243197 -0.000044064 5 6 -0.000107750 0.000245055 -0.000039233 6 6 0.000217792 0.000020177 0.000187164 7 6 0.000977892 0.000030291 -0.000329623 8 6 0.000986992 -0.000017280 -0.000330434 9 1 0.000001595 -0.000004169 -0.000002725 10 1 0.000006710 -0.000002825 -0.000003143 11 1 0.000006612 0.000002650 -0.000003546 12 1 0.000001815 0.000004071 -0.000002749 13 1 -0.000042799 -0.000024524 0.000021627 14 1 -0.000036591 0.000023053 0.000018640 15 16 -0.000692031 -0.000020311 0.000438464 16 8 0.000072203 0.000013805 0.000058256 17 8 -0.000092112 0.000008594 0.000010795 18 1 -0.000116432 0.000049542 0.000168324 19 1 -0.000122408 -0.000054208 0.000166104 ------------------------------------------------------------------- Cartesian Forces: Max 0.000986992 RMS 0.000282261 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000537195 RMS 0.000114811 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 --- -0.04069 0.00480 0.00561 0.00686 0.00820 Eigenvalues --- 0.00848 0.01046 0.01284 0.01560 0.01586 Eigenvalues --- 0.01724 0.01953 0.02153 0.02223 0.02298 Eigenvalues --- 0.02545 0.02864 0.03024 0.03179 0.03475 Eigenvalues --- 0.03548 0.04299 0.06470 0.07893 0.10133 Eigenvalues --- 0.10362 0.10912 0.11041 0.11057 0.11390 Eigenvalues --- 0.14736 0.14827 0.15978 0.22867 0.23487 Eigenvalues --- 0.25880 0.26179 0.27004 0.27114 0.27493 Eigenvalues --- 0.27971 0.30135 0.36876 0.38550 0.42168 Eigenvalues --- 0.50007 0.52653 0.57875 0.61936 0.64615 Eigenvalues --- 0.70905 Eigenvectors required to have negative eigenvalues: R14 R17 D21 D11 D24 1 -0.52507 -0.52345 0.29945 -0.29891 0.24533 D14 R21 R22 A29 R5 1 -0.24494 -0.11149 -0.11136 0.11112 0.08847 RFO step: Lambda0=1.818154456D-05 Lambda=-5.78686184D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00204990 RMS(Int)= 0.00000438 Iteration 2 RMS(Cart)= 0.00000448 RMS(Int)= 0.00000182 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000182 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75957 0.00032 0.00000 -0.00081 -0.00081 2.75876 R2 2.75431 0.00017 0.00000 -0.00037 -0.00037 2.75394 R3 2.59617 -0.00052 0.00000 0.00079 0.00078 2.59696 R4 2.75428 0.00017 0.00000 -0.00035 -0.00035 2.75393 R5 2.59627 -0.00054 0.00000 0.00071 0.00071 2.59698 R6 2.56020 -0.00011 0.00000 0.00019 0.00019 2.56040 R7 2.05962 0.00000 0.00000 -0.00002 -0.00002 2.05960 R8 2.73648 0.00022 0.00000 -0.00018 -0.00018 2.73631 R9 2.05892 0.00001 0.00000 0.00000 0.00000 2.05892 R10 2.56019 -0.00011 0.00000 0.00020 0.00020 2.56039 R11 2.05892 0.00001 0.00000 0.00000 0.00000 2.05892 R12 2.05962 0.00000 0.00000 -0.00002 -0.00002 2.05960 R13 2.04840 -0.00001 0.00000 0.00007 0.00007 2.04847 R14 4.48615 0.00043 0.00000 -0.01059 -0.01059 4.47556 R15 2.05191 0.00000 0.00000 0.00012 0.00012 2.05203 R16 2.04840 -0.00001 0.00000 0.00007 0.00007 2.04847 R17 4.48443 0.00045 0.00000 -0.00907 -0.00906 4.47537 R18 2.05196 0.00000 0.00000 0.00008 0.00008 2.05204 R19 2.69025 0.00008 0.00000 0.00055 0.00055 2.69081 R20 2.69378 0.00008 0.00000 0.00040 0.00040 2.69418 R21 4.69008 0.00000 0.00000 -0.00459 -0.00459 4.68549 R22 4.69031 0.00000 0.00000 -0.00480 -0.00480 4.68550 A1 2.05884 -0.00004 0.00000 0.00023 0.00024 2.05907 A2 2.09235 0.00002 0.00000 -0.00110 -0.00110 2.09125 A3 2.11797 0.00002 0.00000 0.00049 0.00049 2.11846 A4 2.05885 -0.00004 0.00000 0.00023 0.00023 2.05908 A5 2.09232 0.00002 0.00000 -0.00109 -0.00109 2.09123 A6 2.11798 0.00002 0.00000 0.00049 0.00049 2.11847 A7 2.11929 -0.00001 0.00000 -0.00023 -0.00023 2.11906 A8 2.04432 0.00000 0.00000 0.00019 0.00019 2.04451 A9 2.11944 0.00000 0.00000 0.00004 0.00004 2.11948 A10 2.10477 0.00005 0.00000 -0.00001 -0.00001 2.10476 A11 2.12281 -0.00002 0.00000 -0.00007 -0.00007 2.12274 A12 2.05560 -0.00002 0.00000 0.00008 0.00008 2.05567 A13 2.10477 0.00005 0.00000 -0.00001 -0.00001 2.10477 A14 2.05559 -0.00002 0.00000 0.00008 0.00008 2.05567 A15 2.12281 -0.00002 0.00000 -0.00007 -0.00007 2.12274 A16 2.11929 -0.00001 0.00000 -0.00023 -0.00023 2.11906 A17 2.04432 0.00000 0.00000 0.00019 0.00019 2.04451 A18 2.11944 0.00000 0.00000 0.00004 0.00004 2.11948 A19 2.11560 0.00001 0.00000 -0.00037 -0.00037 2.11522 A20 1.59174 0.00011 0.00000 0.00251 0.00251 1.59425 A21 2.16716 0.00011 0.00000 -0.00022 -0.00023 2.16693 A22 1.98030 -0.00008 0.00000 -0.00225 -0.00225 1.97805 A23 1.95132 -0.00006 0.00000 -0.00038 -0.00038 1.95094 A24 2.11560 0.00000 0.00000 -0.00039 -0.00038 2.11522 A25 1.59201 0.00012 0.00000 0.00228 0.00228 1.59430 A26 2.16704 0.00011 0.00000 -0.00015 -0.00015 2.16689 A27 1.97969 -0.00008 0.00000 -0.00165 -0.00165 1.97803 A28 1.95130 -0.00005 0.00000 -0.00036 -0.00036 1.95094 A29 1.27704 -0.00018 0.00000 0.00187 0.00187 1.27891 A30 1.98548 -0.00003 0.00000 -0.00307 -0.00308 1.98240 A31 1.86527 0.00007 0.00000 0.00396 0.00396 1.86923 A32 1.18458 -0.00008 0.00000 0.00196 0.00196 1.18654 A33 1.98428 -0.00002 0.00000 -0.00174 -0.00174 1.98254 A34 1.86505 0.00008 0.00000 0.00416 0.00415 1.86920 A35 1.18469 -0.00008 0.00000 0.00187 0.00188 1.18656 A36 2.24707 -0.00001 0.00000 -0.00269 -0.00269 2.24439 A37 2.43244 -0.00003 0.00000 -0.00109 -0.00109 2.43135 A38 2.43360 -0.00004 0.00000 -0.00240 -0.00240 2.43120 A39 1.46935 0.00006 0.00000 0.00411 0.00411 1.47346 A40 1.46952 0.00005 0.00000 0.00395 0.00395 1.47347 A41 0.91082 -0.00001 0.00000 0.00157 0.00158 0.91240 D1 0.00015 0.00000 0.00000 -0.00016 -0.00016 -0.00001 D2 2.96502 0.00001 0.00000 -0.00242 -0.00242 2.96260 D3 -2.96474 -0.00001 0.00000 0.00211 0.00211 -2.96263 D4 0.00013 0.00000 0.00000 -0.00015 -0.00015 -0.00002 D5 0.02506 0.00000 0.00000 0.00029 0.00029 0.02535 D6 -3.13356 -0.00001 0.00000 0.00016 0.00016 -3.13340 D7 2.98722 0.00001 0.00000 -0.00219 -0.00219 2.98503 D8 -0.17140 0.00000 0.00000 -0.00231 -0.00231 -0.17371 D9 2.86516 -0.00001 0.00000 -0.00339 -0.00339 2.86177 D10 0.79559 0.00001 0.00000 -0.00227 -0.00227 0.79332 D11 -0.63552 0.00019 0.00000 -0.00693 -0.00693 -0.64244 D12 -0.09361 -0.00001 0.00000 -0.00101 -0.00101 -0.09462 D13 -2.16317 0.00001 0.00000 0.00011 0.00011 -2.16307 D14 2.68890 0.00018 0.00000 -0.00454 -0.00454 2.68436 D15 -0.02527 0.00000 0.00000 -0.00006 -0.00006 -0.02533 D16 3.13335 0.00001 0.00000 0.00006 0.00006 3.13341 D17 -2.98741 0.00000 0.00000 0.00240 0.00240 -2.98500 D18 0.17122 0.00000 0.00000 0.00252 0.00252 0.17374 D19 -2.86516 0.00000 0.00000 0.00336 0.00336 -2.86180 D20 -0.79615 -0.00001 0.00000 0.00281 0.00281 -0.79334 D21 0.63597 -0.00019 0.00000 0.00659 0.00659 0.64255 D22 0.09358 0.00001 0.00000 0.00099 0.00099 0.09458 D23 2.16259 0.00000 0.00000 0.00044 0.00044 2.16303 D24 -2.68847 -0.00018 0.00000 0.00422 0.00422 -2.68426 D25 0.02583 0.00000 0.00000 0.00016 0.00017 0.02600 D26 -3.12084 0.00000 0.00000 0.00015 0.00015 -3.12068 D27 -3.13352 0.00000 0.00000 0.00004 0.00004 -3.13348 D28 0.00299 0.00000 0.00000 0.00003 0.00003 0.00302 D29 0.00004 0.00000 0.00000 -0.00005 -0.00005 -0.00001 D30 3.13674 0.00001 0.00000 -0.00005 -0.00005 3.13669 D31 -3.13666 -0.00001 0.00000 -0.00003 -0.00003 -3.13670 D32 0.00004 0.00000 0.00000 -0.00004 -0.00004 0.00000 D33 -0.02581 0.00000 0.00000 -0.00018 -0.00018 -0.02600 D34 3.13354 0.00001 0.00000 -0.00005 -0.00005 3.13348 D35 3.12086 0.00000 0.00000 -0.00018 -0.00018 3.12069 D36 -0.00297 0.00000 0.00000 -0.00005 -0.00005 -0.00302 D37 -0.88115 0.00008 0.00000 0.00140 0.00140 -0.87976 D38 1.02118 0.00001 0.00000 0.00067 0.00066 1.02184 D39 -2.67878 0.00006 0.00000 -0.00256 -0.00257 -2.68134 D40 -1.34785 0.00005 0.00000 0.00104 0.00104 -1.34681 D41 -3.06354 0.00004 0.00000 0.00119 0.00120 -3.06234 D42 -1.16121 -0.00004 0.00000 0.00046 0.00046 -1.16075 D43 1.42202 0.00001 0.00000 -0.00276 -0.00277 1.41925 D44 2.75295 0.00001 0.00000 0.00084 0.00084 2.75379 D45 0.88119 -0.00008 0.00000 -0.00143 -0.00144 0.87975 D46 -1.02266 0.00001 0.00000 0.00100 0.00100 -1.02167 D47 2.67910 -0.00006 0.00000 0.00226 0.00227 2.68137 D48 1.34782 -0.00005 0.00000 -0.00102 -0.00102 1.34680 D49 3.06353 -0.00004 0.00000 -0.00118 -0.00118 3.06236 D50 1.15968 0.00005 0.00000 0.00126 0.00125 1.16094 D51 -1.42174 -0.00002 0.00000 0.00252 0.00253 -1.41921 D52 -2.75302 -0.00001 0.00000 -0.00076 -0.00076 -2.75379 Item Value Threshold Converged? Maximum Force 0.000537 0.000450 NO RMS Force 0.000115 0.000300 YES Maximum Displacement 0.008714 0.001800 NO RMS Displacement 0.002050 0.001200 NO Predicted change in Energy= 6.201353D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.657274 0.736592 -0.642918 2 6 0 0.653387 -0.723199 -0.657846 3 6 0 1.794483 -1.415901 -0.073175 4 6 0 2.845173 -0.734370 0.443862 5 6 0 2.849028 0.713540 0.458679 6 6 0 1.802015 1.411096 -0.044250 7 6 0 -0.480373 1.426557 -0.986822 8 6 0 -0.487931 -1.399899 -1.015709 9 1 0 1.773843 -2.505539 -0.084565 10 1 0 3.708627 -1.248833 0.864409 11 1 0 3.715185 1.214682 0.889623 12 1 0 1.787181 2.500833 -0.033339 13 1 0 -0.594925 2.476840 -0.744239 14 1 0 -0.608086 -2.454306 -0.794675 15 16 0 -1.816211 0.002953 0.354086 16 8 0 -1.433653 -0.011954 1.725567 17 8 0 -3.128484 0.012116 -0.203119 18 1 0 -1.175960 -1.069143 -1.787963 19 1 0 -1.170173 1.115331 -1.765578 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459873 0.000000 3 C 2.500216 1.457318 0.000000 4 C 2.851618 2.453122 1.354903 0.000000 5 C 2.453128 2.851611 2.435047 1.447991 0.000000 6 C 1.457323 2.500212 2.827155 2.435048 1.354902 7 C 1.374249 2.452568 3.753570 4.216126 3.699024 8 C 2.452562 1.374262 2.469420 3.699034 4.216128 9 H 3.474176 2.181928 1.089893 2.136357 3.437092 10 H 3.940140 3.453699 2.137972 1.089534 2.180466 11 H 3.453704 3.940133 3.396476 2.180465 1.089534 12 H 2.181930 3.474173 3.916943 3.437093 2.136356 13 H 2.146329 3.435985 4.616604 4.853631 4.051796 14 H 3.435986 2.146339 2.714992 4.051809 4.853636 15 S 2.765930 2.765903 3.902923 4.720191 4.720204 16 O 3.246847 3.246885 3.953151 4.524710 4.524677 17 O 3.879465 3.879435 5.127545 6.054783 6.054801 18 H 2.816479 2.177924 3.447356 4.611142 4.942255 19 H 2.177928 2.816494 4.249771 4.942270 4.611154 6 7 8 9 10 6 C 0.000000 7 C 2.469408 0.000000 8 C 3.753568 2.826614 0.000000 9 H 3.916943 4.621357 2.684230 0.000000 10 H 3.396476 5.304007 4.600952 2.494644 0.000000 11 H 2.137971 4.600940 5.304009 4.307887 2.463652 12 H 1.089893 2.684212 4.621351 5.006651 4.307888 13 H 2.714980 1.084003 3.887705 5.556108 5.915145 14 H 4.616607 3.887716 1.084006 2.486055 4.779094 15 S 3.902960 2.368364 2.368261 4.401526 5.687814 16 O 3.953083 3.214827 3.214868 4.447760 5.358592 17 O 5.127592 3.102794 3.102678 5.512300 7.033896 18 H 4.249759 2.711861 1.085891 3.696774 5.561165 19 H 3.447368 1.085885 2.711852 4.960216 6.025678 11 12 13 14 15 11 H 0.000000 12 H 2.494643 0.000000 13 H 4.779079 2.486037 0.000000 14 H 5.915151 5.556108 4.931421 0.000000 15 S 5.687832 4.401583 2.969507 2.969401 0.000000 16 O 5.358542 4.447652 3.605204 3.605311 1.423914 17 O 7.033922 5.512376 3.575835 3.575693 1.425700 18 H 6.025664 4.960205 3.741785 1.796601 2.479452 19 H 5.561177 3.696784 1.796594 3.741778 2.479461 16 17 18 19 16 O 0.000000 17 O 2.567656 0.000000 18 H 3.678171 2.737371 0.000000 19 H 3.678082 2.737397 2.184597 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.656050 0.729923 -0.645247 2 6 0 0.656036 -0.729950 -0.645209 3 6 0 1.801652 -1.413592 -0.058718 4 6 0 2.852847 -0.724011 0.446487 5 6 0 2.852860 0.723980 0.446459 6 6 0 1.801684 1.413563 -0.058777 7 6 0 -0.485012 1.413306 -0.990974 8 6 0 -0.485071 -1.413308 -0.990883 9 1 0 1.783903 -2.503340 -0.058855 10 1 0 3.719596 -1.231843 0.868312 11 1 0 3.719618 1.231810 0.868269 12 1 0 1.783958 2.503312 -0.058957 13 1 0 -0.601292 2.465713 -0.758636 14 1 0 -0.601370 -2.465709 -0.758515 15 16 0 -1.810872 -0.000015 0.370556 16 8 0 -1.422023 0.000154 1.740348 17 8 0 -3.125693 -0.000046 -0.180685 18 1 0 -1.177507 -1.092313 -1.763317 19 1 0 -1.177515 1.092284 -1.763329 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0051053 0.7010927 0.6546165 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 337.7078015830 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational lab\Y3 Transition States\chel_TS_optfreq_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000660 -0.000225 -0.000076 Ang= 0.08 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.400171370444E-02 A.U. after 15 cycles NFock= 14 Conv=0.52D-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 -0.000024971 0.000024252 -0.000012265 2 6 -0.000033604 -0.000026333 -0.000014915 3 6 0.000011715 -0.000002553 0.000012165 4 6 -0.000005473 -0.000013366 -0.000001881 5 6 -0.000004928 0.000013265 -0.000001405 6 6 0.000011187 0.000002037 0.000011123 7 6 0.000048123 0.000002424 -0.000024515 8 6 0.000058588 -0.000002279 -0.000027423 9 1 0.000000136 -0.000000283 -0.000000234 10 1 0.000000478 -0.000000146 -0.000000267 11 1 0.000000430 0.000000133 -0.000000246 12 1 0.000000162 0.000000320 -0.000000164 13 1 -0.000003192 -0.000001120 0.000000717 14 1 -0.000003976 0.000002868 0.000001937 15 16 -0.000037049 0.000003864 0.000030310 16 8 0.000001719 -0.000002144 0.000005486 17 8 -0.000005649 -0.000000589 0.000000329 18 1 -0.000007396 0.000002598 0.000011979 19 1 -0.000006301 -0.000002949 0.000009267 ------------------------------------------------------------------- Cartesian Forces: Max 0.000058588 RMS 0.000015803 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000029085 RMS 0.000006420 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 --- -0.03736 0.00480 0.00561 0.00676 0.00820 Eigenvalues --- 0.00845 0.01046 0.01284 0.01490 0.01583 Eigenvalues --- 0.01722 0.01953 0.02184 0.02223 0.02300 Eigenvalues --- 0.02545 0.02864 0.03029 0.03196 0.03475 Eigenvalues --- 0.03549 0.04291 0.06466 0.07890 0.10170 Eigenvalues --- 0.10364 0.10912 0.11041 0.11058 0.11389 Eigenvalues --- 0.14736 0.14828 0.15977 0.22865 0.23490 Eigenvalues --- 0.25881 0.26179 0.27007 0.27113 0.27494 Eigenvalues --- 0.27971 0.30145 0.36961 0.38550 0.42170 Eigenvalues --- 0.50007 0.52657 0.57875 0.62000 0.64615 Eigenvalues --- 0.70906 Eigenvectors required to have negative eigenvalues: R17 R14 D21 D11 D24 1 -0.52511 -0.52280 0.29870 -0.29684 0.24008 D14 R21 R22 A29 R5 1 -0.23881 -0.12153 -0.11944 0.10938 0.08494 RFO step: Lambda0=6.750254432D-08 Lambda=-1.89487380D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00013245 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75876 0.00002 0.00000 -0.00006 -0.00006 2.75870 R2 2.75394 0.00001 0.00000 -0.00003 -0.00003 2.75391 R3 2.59696 -0.00002 0.00000 0.00007 0.00007 2.59702 R4 2.75393 0.00001 0.00000 -0.00002 -0.00002 2.75391 R5 2.59698 -0.00003 0.00000 0.00005 0.00005 2.59703 R6 2.56040 -0.00001 0.00000 0.00002 0.00002 2.56041 R7 2.05960 0.00000 0.00000 0.00000 0.00000 2.05960 R8 2.73631 0.00001 0.00000 -0.00001 -0.00001 2.73629 R9 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R10 2.56039 0.00000 0.00000 0.00002 0.00002 2.56041 R11 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R12 2.05960 0.00000 0.00000 0.00000 0.00000 2.05960 R13 2.04847 0.00000 0.00000 0.00000 0.00000 2.04847 R14 4.47556 0.00003 0.00000 -0.00069 -0.00069 4.47487 R15 2.05203 0.00000 0.00000 0.00001 0.00001 2.05203 R16 2.04847 0.00000 0.00000 0.00000 0.00000 2.04847 R17 4.47537 0.00003 0.00000 -0.00058 -0.00058 4.47478 R18 2.05204 0.00000 0.00000 0.00000 0.00000 2.05204 R19 2.69081 0.00001 0.00000 0.00004 0.00004 2.69085 R20 2.69418 0.00001 0.00000 0.00003 0.00003 2.69422 R21 4.68549 0.00000 0.00000 -0.00023 -0.00023 4.68526 R22 4.68550 0.00000 0.00000 -0.00023 -0.00023 4.68527 A1 2.05907 0.00000 0.00000 0.00002 0.00002 2.05910 A2 2.09125 0.00000 0.00000 -0.00011 -0.00011 2.09115 A3 2.11846 0.00000 0.00000 0.00005 0.00005 2.11851 A4 2.05908 0.00000 0.00000 0.00001 0.00001 2.05910 A5 2.09123 0.00000 0.00000 -0.00009 -0.00009 2.09114 A6 2.11847 0.00000 0.00000 0.00004 0.00004 2.11851 A7 2.11906 0.00000 0.00000 -0.00002 -0.00002 2.11904 A8 2.04451 0.00000 0.00000 0.00001 0.00001 2.04453 A9 2.11948 0.00000 0.00000 0.00000 0.00000 2.11949 A10 2.10476 0.00000 0.00000 0.00000 0.00000 2.10477 A11 2.12274 0.00000 0.00000 -0.00001 -0.00001 2.12273 A12 2.05567 0.00000 0.00000 0.00000 0.00000 2.05568 A13 2.10477 0.00000 0.00000 0.00000 0.00000 2.10477 A14 2.05567 0.00000 0.00000 0.00001 0.00001 2.05568 A15 2.12274 0.00000 0.00000 -0.00001 -0.00001 2.12273 A16 2.11906 0.00000 0.00000 -0.00002 -0.00002 2.11904 A17 2.04451 0.00000 0.00000 0.00002 0.00002 2.04453 A18 2.11948 0.00000 0.00000 0.00000 0.00000 2.11949 A19 2.11522 0.00000 0.00000 -0.00002 -0.00002 2.11521 A20 1.59425 0.00001 0.00000 0.00015 0.00015 1.59441 A21 2.16693 0.00001 0.00000 -0.00003 -0.00003 2.16690 A22 1.97805 -0.00001 0.00000 -0.00017 -0.00017 1.97788 A23 1.95094 0.00000 0.00000 -0.00003 -0.00003 1.95092 A24 2.11522 0.00000 0.00000 -0.00001 -0.00001 2.11521 A25 1.59430 0.00001 0.00000 0.00012 0.00012 1.59442 A26 2.16689 0.00001 0.00000 0.00000 0.00000 2.16689 A27 1.97803 -0.00001 0.00000 -0.00018 -0.00018 1.97786 A28 1.95094 0.00000 0.00000 -0.00003 -0.00003 1.95092 A29 1.27891 -0.00001 0.00000 0.00009 0.00009 1.27900 A30 1.98240 0.00000 0.00000 0.00007 0.00007 1.98247 A31 1.86923 0.00000 0.00000 0.00019 0.00019 1.86941 A32 1.18654 -0.00001 0.00000 0.00008 0.00008 1.18662 A33 1.98254 0.00000 0.00000 -0.00017 -0.00017 1.98238 A34 1.86920 0.00000 0.00000 0.00020 0.00020 1.86940 A35 1.18656 -0.00001 0.00000 0.00007 0.00007 1.18663 A36 2.24439 0.00000 0.00000 -0.00021 -0.00021 2.24418 A37 2.43135 0.00000 0.00000 -0.00014 -0.00014 2.43121 A38 2.43120 0.00000 0.00000 0.00011 0.00011 2.43130 A39 1.47346 0.00000 0.00000 0.00020 0.00020 1.47365 A40 1.47347 0.00000 0.00000 0.00019 0.00019 1.47366 A41 0.91240 0.00000 0.00000 0.00004 0.00004 0.91244 D1 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D2 2.96260 0.00000 0.00000 -0.00017 -0.00017 2.96243 D3 -2.96263 0.00000 0.00000 0.00020 0.00020 -2.96243 D4 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D5 0.02535 0.00000 0.00000 -0.00001 -0.00001 0.02534 D6 -3.13340 0.00000 0.00000 -0.00002 -0.00002 -3.13342 D7 2.98503 0.00000 0.00000 -0.00022 -0.00022 2.98481 D8 -0.17371 0.00000 0.00000 -0.00023 -0.00023 -0.17394 D9 2.86177 0.00000 0.00000 -0.00022 -0.00022 2.86154 D10 0.79332 0.00000 0.00000 -0.00012 -0.00012 0.79320 D11 -0.64244 0.00001 0.00000 -0.00047 -0.00047 -0.64291 D12 -0.09462 0.00000 0.00000 -0.00002 -0.00002 -0.09464 D13 -2.16307 0.00000 0.00000 0.00008 0.00008 -2.16298 D14 2.68436 0.00001 0.00000 -0.00027 -0.00027 2.68409 D15 -0.02533 0.00000 0.00000 -0.00001 -0.00001 -0.02534 D16 3.13341 0.00000 0.00000 0.00000 0.00000 3.13341 D17 -2.98500 0.00000 0.00000 0.00019 0.00019 -2.98481 D18 0.17374 0.00000 0.00000 0.00020 0.00020 0.17394 D19 -2.86180 0.00000 0.00000 0.00025 0.00025 -2.86155 D20 -0.79334 0.00000 0.00000 0.00012 0.00012 -0.79322 D21 0.64255 -0.00001 0.00000 0.00039 0.00039 0.64294 D22 0.09458 0.00000 0.00000 0.00006 0.00006 0.09463 D23 2.16303 0.00000 0.00000 -0.00007 -0.00007 2.16296 D24 -2.68426 -0.00001 0.00000 0.00019 0.00019 -2.68406 D25 0.02600 0.00000 0.00000 0.00000 0.00000 0.02600 D26 -3.12068 0.00000 0.00000 0.00000 0.00000 -3.12068 D27 -3.13348 0.00000 0.00000 -0.00001 -0.00001 -3.13349 D28 0.00302 0.00000 0.00000 -0.00001 -0.00001 0.00302 D29 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D30 3.13669 0.00000 0.00000 0.00001 0.00001 3.13670 D31 -3.13670 0.00000 0.00000 0.00000 0.00000 -3.13670 D32 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 D33 -0.02600 0.00000 0.00000 0.00000 0.00000 -0.02600 D34 3.13348 0.00000 0.00000 0.00001 0.00001 3.13349 D35 3.12069 0.00000 0.00000 0.00000 0.00000 3.12068 D36 -0.00302 0.00000 0.00000 0.00000 0.00000 -0.00301 D37 -0.87976 0.00000 0.00000 0.00003 0.00003 -0.87972 D38 1.02184 0.00000 0.00000 -0.00013 -0.00013 1.02171 D39 -2.68134 0.00000 0.00000 -0.00015 -0.00015 -2.68150 D40 -1.34681 0.00000 0.00000 0.00002 0.00002 -1.34679 D41 -3.06234 0.00000 0.00000 0.00002 0.00002 -3.06232 D42 -1.16075 0.00000 0.00000 -0.00014 -0.00014 -1.16089 D43 1.41925 0.00000 0.00000 -0.00016 -0.00016 1.41909 D44 2.75379 0.00000 0.00000 0.00001 0.00001 2.75380 D45 0.87975 0.00000 0.00000 -0.00003 -0.00003 0.87972 D46 -1.02167 0.00000 0.00000 -0.00017 -0.00017 -1.02183 D47 2.68137 0.00000 0.00000 0.00014 0.00014 2.68151 D48 1.34680 0.00000 0.00000 -0.00001 -0.00001 1.34679 D49 3.06236 0.00000 0.00000 -0.00004 -0.00004 3.06232 D50 1.16094 0.00000 0.00000 -0.00017 -0.00017 1.16077 D51 -1.41921 0.00000 0.00000 0.00014 0.00014 -1.41907 D52 -2.75379 0.00000 0.00000 -0.00001 -0.00001 -2.75380 Item Value Threshold Converged? Maximum Force 0.000029 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000501 0.001800 YES RMS Displacement 0.000132 0.001200 YES Predicted change in Energy= 2.427696D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4599 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4573 -DE/DX = 0.0 ! ! R3 R(1,7) 1.3742 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4573 -DE/DX = 0.0 ! ! R5 R(2,8) 1.3743 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3549 -DE/DX = 0.0 ! ! R7 R(3,9) 1.0899 -DE/DX = 0.0 ! ! R8 R(4,5) 1.448 -DE/DX = 0.0 ! ! R9 R(4,10) 1.0895 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3549 -DE/DX = 0.0 ! ! R11 R(5,11) 1.0895 -DE/DX = 0.0 ! ! R12 R(6,12) 1.0899 -DE/DX = 0.0 ! ! R13 R(7,13) 1.084 -DE/DX = 0.0 ! ! R14 R(7,15) 2.3684 -DE/DX = 0.0 ! ! R15 R(7,19) 1.0859 -DE/DX = 0.0 ! ! R16 R(8,14) 1.084 -DE/DX = 0.0 ! ! R17 R(8,15) 2.3683 -DE/DX = 0.0 ! ! R18 R(8,18) 1.0859 -DE/DX = 0.0 ! ! R19 R(15,16) 1.4239 -DE/DX = 0.0 ! ! R20 R(15,17) 1.4257 -DE/DX = 0.0 ! ! R21 R(15,18) 2.4795 -DE/DX = 0.0 ! ! R22 R(15,19) 2.4795 -DE/DX = 0.0 ! ! A1 A(2,1,6) 117.9761 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.8199 -DE/DX = 0.0 ! ! A3 A(6,1,7) 121.379 -DE/DX = 0.0 ! ! A4 A(1,2,3) 117.9768 -DE/DX = 0.0 ! ! A5 A(1,2,8) 119.8186 -DE/DX = 0.0 ! ! A6 A(3,2,8) 121.3795 -DE/DX = 0.0 ! ! A7 A(2,3,4) 121.4133 -DE/DX = 0.0 ! ! A8 A(2,3,9) 117.1419 -DE/DX = 0.0 ! ! A9 A(4,3,9) 121.4374 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.5941 -DE/DX = 0.0 ! ! A11 A(3,4,10) 121.6239 -DE/DX = 0.0 ! ! A12 A(5,4,10) 117.7814 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.5942 -DE/DX = 0.0 ! ! A14 A(4,5,11) 117.7813 -DE/DX = 0.0 ! ! A15 A(6,5,11) 121.6238 -DE/DX = 0.0 ! ! A16 A(1,6,5) 121.4134 -DE/DX = 0.0 ! ! A17 A(1,6,12) 117.1417 -DE/DX = 0.0 ! ! A18 A(5,6,12) 121.4374 -DE/DX = 0.0 ! ! A19 A(1,7,13) 121.1934 -DE/DX = 0.0 ! ! A20 A(1,7,15) 91.3438 -DE/DX = 0.0 ! ! A21 A(1,7,19) 124.1558 -DE/DX = 0.0 ! ! A22 A(13,7,15) 113.3338 -DE/DX = 0.0 ! ! A23 A(13,7,19) 111.7807 -DE/DX = 0.0 ! ! A24 A(2,8,14) 121.193 -DE/DX = 0.0 ! ! A25 A(2,8,15) 91.3465 -DE/DX = 0.0 ! ! A26 A(2,8,18) 124.1537 -DE/DX = 0.0 ! ! A27 A(14,8,15) 113.333 -DE/DX = 0.0 ! ! A28 A(14,8,18) 111.7808 -DE/DX = 0.0 ! ! A29 A(7,15,8) 73.276 -DE/DX = 0.0 ! ! A30 A(7,15,16) 113.5833 -DE/DX = 0.0 ! ! A31 A(7,15,17) 107.0988 -DE/DX = 0.0 ! ! A32 A(7,15,18) 67.9838 -DE/DX = 0.0 ! ! A33 A(8,15,16) 113.5914 -DE/DX = 0.0 ! ! A34 A(8,15,17) 107.0975 -DE/DX = 0.0 ! ! A35 A(8,15,19) 67.985 -DE/DX = 0.0 ! ! A36 A(16,15,17) 128.5939 -DE/DX = 0.0 ! ! A37 A(16,15,18) 139.3062 -DE/DX = 0.0 ! ! A38 A(16,15,19) 139.2973 -DE/DX = 0.0 ! ! A39 A(17,15,18) 84.4228 -DE/DX = 0.0 ! ! A40 A(17,15,19) 84.4236 -DE/DX = 0.0 ! ! A41 A(18,15,19) 52.2766 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.0005 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 169.7445 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -169.7462 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) -0.0012 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 1.4522 -DE/DX = 0.0 ! ! D6 D(2,1,6,12) -179.5305 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) 171.0296 -DE/DX = 0.0 ! ! D8 D(7,1,6,12) -9.953 -DE/DX = 0.0 ! ! D9 D(2,1,7,13) 163.9672 -DE/DX = 0.0 ! ! D10 D(2,1,7,15) 45.454 -DE/DX = 0.0 ! ! D11 D(2,1,7,19) -36.8092 -DE/DX = 0.0 ! ! D12 D(6,1,7,13) -5.4213 -DE/DX = 0.0 ! ! D13 D(6,1,7,15) -123.9345 -DE/DX = 0.0 ! ! D14 D(6,1,7,19) 153.8023 -DE/DX = 0.0 ! ! D15 D(1,2,3,4) -1.4515 -DE/DX = 0.0 ! ! D16 D(1,2,3,9) 179.5311 -DE/DX = 0.0 ! ! D17 D(8,2,3,4) -171.0281 -DE/DX = 0.0 ! ! D18 D(8,2,3,9) 9.9546 -DE/DX = 0.0 ! ! D19 D(1,2,8,14) -163.969 -DE/DX = 0.0 ! ! D20 D(1,2,8,15) -45.4551 -DE/DX = 0.0 ! ! D21 D(1,2,8,18) 36.8156 -DE/DX = 0.0 ! ! D22 D(3,2,8,14) 5.4188 -DE/DX = 0.0 ! ! D23 D(3,2,8,15) 123.9327 -DE/DX = 0.0 ! ! D24 D(3,2,8,18) -153.7966 -DE/DX = 0.0 ! ! D25 D(2,3,4,5) 1.4896 -DE/DX = 0.0 ! ! D26 D(2,3,4,10) -178.802 -DE/DX = 0.0 ! ! D27 D(9,3,4,5) -179.5353 -DE/DX = 0.0 ! ! D28 D(9,3,4,10) 0.1731 -DE/DX = 0.0 ! ! D29 D(3,4,5,6) -0.0003 -DE/DX = 0.0 ! ! D30 D(3,4,5,11) 179.719 -DE/DX = 0.0 ! ! D31 D(10,4,5,6) -179.7196 -DE/DX = 0.0 ! ! D32 D(10,4,5,11) -0.0003 -DE/DX = 0.0 ! ! D33 D(4,5,6,1) -1.4895 -DE/DX = 0.0 ! ! D34 D(4,5,6,12) 179.5354 -DE/DX = 0.0 ! ! D35 D(11,5,6,1) 178.8021 -DE/DX = 0.0 ! ! D36 D(11,5,6,12) -0.173 -DE/DX = 0.0 ! ! D37 D(1,7,15,8) -50.4063 -DE/DX = 0.0 ! ! D38 D(1,7,15,16) 58.5472 -DE/DX = 0.0 ! ! D39 D(1,7,15,17) -153.6297 -DE/DX = 0.0 ! ! D40 D(1,7,15,18) -77.1663 -DE/DX = 0.0 ! ! D41 D(13,7,15,8) -175.4594 -DE/DX = 0.0 ! ! D42 D(13,7,15,16) -66.5059 -DE/DX = 0.0 ! ! D43 D(13,7,15,17) 81.3171 -DE/DX = 0.0 ! ! D44 D(13,7,15,18) 157.7806 -DE/DX = 0.0 ! ! D45 D(2,8,15,7) 50.4061 -DE/DX = 0.0 ! ! D46 D(2,8,15,16) -58.5371 -DE/DX = 0.0 ! ! D47 D(2,8,15,17) 153.6312 -DE/DX = 0.0 ! ! D48 D(2,8,15,19) 77.1657 -DE/DX = 0.0 ! ! D49 D(14,8,15,7) 175.46 -DE/DX = 0.0 ! ! D50 D(14,8,15,16) 66.5168 -DE/DX = 0.0 ! ! D51 D(14,8,15,17) -81.3149 -DE/DX = 0.0 ! ! D52 D(14,8,15,19) -157.7804 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.657274 0.736592 -0.642918 2 6 0 0.653387 -0.723199 -0.657846 3 6 0 1.794483 -1.415901 -0.073175 4 6 0 2.845173 -0.734370 0.443862 5 6 0 2.849028 0.713540 0.458679 6 6 0 1.802015 1.411096 -0.044250 7 6 0 -0.480373 1.426557 -0.986822 8 6 0 -0.487931 -1.399899 -1.015709 9 1 0 1.773843 -2.505539 -0.084565 10 1 0 3.708627 -1.248833 0.864409 11 1 0 3.715185 1.214682 0.889623 12 1 0 1.787181 2.500833 -0.033339 13 1 0 -0.594925 2.476840 -0.744239 14 1 0 -0.608086 -2.454306 -0.794675 15 16 0 -1.816211 0.002953 0.354086 16 8 0 -1.433653 -0.011954 1.725567 17 8 0 -3.128484 0.012116 -0.203119 18 1 0 -1.175960 -1.069143 -1.787963 19 1 0 -1.170173 1.115331 -1.765578 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459873 0.000000 3 C 2.500216 1.457318 0.000000 4 C 2.851618 2.453122 1.354903 0.000000 5 C 2.453128 2.851611 2.435047 1.447991 0.000000 6 C 1.457323 2.500212 2.827155 2.435048 1.354902 7 C 1.374249 2.452568 3.753570 4.216126 3.699024 8 C 2.452562 1.374262 2.469420 3.699034 4.216128 9 H 3.474176 2.181928 1.089893 2.136357 3.437092 10 H 3.940140 3.453699 2.137972 1.089534 2.180466 11 H 3.453704 3.940133 3.396476 2.180465 1.089534 12 H 2.181930 3.474173 3.916943 3.437093 2.136356 13 H 2.146329 3.435985 4.616604 4.853631 4.051796 14 H 3.435986 2.146339 2.714992 4.051809 4.853636 15 S 2.765930 2.765903 3.902923 4.720191 4.720204 16 O 3.246847 3.246885 3.953151 4.524710 4.524677 17 O 3.879465 3.879435 5.127545 6.054783 6.054801 18 H 2.816479 2.177924 3.447356 4.611142 4.942255 19 H 2.177928 2.816494 4.249771 4.942270 4.611154 6 7 8 9 10 6 C 0.000000 7 C 2.469408 0.000000 8 C 3.753568 2.826614 0.000000 9 H 3.916943 4.621357 2.684230 0.000000 10 H 3.396476 5.304007 4.600952 2.494644 0.000000 11 H 2.137971 4.600940 5.304009 4.307887 2.463652 12 H 1.089893 2.684212 4.621351 5.006651 4.307888 13 H 2.714980 1.084003 3.887705 5.556108 5.915145 14 H 4.616607 3.887716 1.084006 2.486055 4.779094 15 S 3.902960 2.368364 2.368261 4.401526 5.687814 16 O 3.953083 3.214827 3.214868 4.447760 5.358592 17 O 5.127592 3.102794 3.102678 5.512300 7.033896 18 H 4.249759 2.711861 1.085891 3.696774 5.561165 19 H 3.447368 1.085885 2.711852 4.960216 6.025678 11 12 13 14 15 11 H 0.000000 12 H 2.494643 0.000000 13 H 4.779079 2.486037 0.000000 14 H 5.915151 5.556108 4.931421 0.000000 15 S 5.687832 4.401583 2.969507 2.969401 0.000000 16 O 5.358542 4.447652 3.605204 3.605311 1.423914 17 O 7.033922 5.512376 3.575835 3.575693 1.425700 18 H 6.025664 4.960205 3.741785 1.796601 2.479452 19 H 5.561177 3.696784 1.796594 3.741778 2.479461 16 17 18 19 16 O 0.000000 17 O 2.567656 0.000000 18 H 3.678171 2.737371 0.000000 19 H 3.678082 2.737397 2.184597 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.656050 0.729923 -0.645247 2 6 0 0.656036 -0.729950 -0.645209 3 6 0 1.801652 -1.413592 -0.058718 4 6 0 2.852847 -0.724011 0.446487 5 6 0 2.852860 0.723980 0.446459 6 6 0 1.801684 1.413563 -0.058777 7 6 0 -0.485012 1.413306 -0.990974 8 6 0 -0.485071 -1.413308 -0.990883 9 1 0 1.783903 -2.503340 -0.058855 10 1 0 3.719596 -1.231843 0.868312 11 1 0 3.719618 1.231810 0.868269 12 1 0 1.783958 2.503312 -0.058957 13 1 0 -0.601292 2.465713 -0.758636 14 1 0 -0.601370 -2.465709 -0.758515 15 16 0 -1.810872 -0.000015 0.370556 16 8 0 -1.422023 0.000154 1.740348 17 8 0 -3.125693 -0.000046 -0.180685 18 1 0 -1.177507 -1.092313 -1.763317 19 1 0 -1.177515 1.092284 -1.763329 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0051053 0.7010927 0.6546165 ********************************************************************** 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 -1.10951 -1.09180 -1.03167 -0.99734 Alpha occ. eigenvalues -- -0.91015 -0.85896 -0.78218 -0.73673 -0.73124 Alpha occ. eigenvalues -- -0.64087 -0.61989 -0.60120 -0.55494 -0.55254 Alpha occ. eigenvalues -- -0.54159 -0.53718 -0.53271 -0.52192 -0.51225 Alpha occ. eigenvalues -- -0.48192 -0.46679 -0.44362 -0.43513 -0.43165 Alpha occ. eigenvalues -- -0.41521 -0.39892 -0.32945 -0.32942 Alpha virt. eigenvalues -- -0.05483 -0.01558 0.01626 0.02778 0.04671 Alpha virt. eigenvalues -- 0.08205 0.10206 0.13076 0.13406 0.14855 Alpha virt. eigenvalues -- 0.15965 0.16994 0.17581 0.18357 0.19662 Alpha virt. eigenvalues -- 0.19752 0.20192 0.20424 0.20817 0.21388 Alpha virt. eigenvalues -- 0.21510 0.21531 0.22060 0.28957 0.29299 Alpha virt. eigenvalues -- 0.30126 0.30216 0.33746 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17909 -1.10951 -1.09180 -1.03167 -0.99734 1 1 C 1S 0.06063 0.41301 -0.05957 -0.25032 0.30074 2 1PX -0.02542 0.02947 -0.00345 0.18554 0.00027 3 1PY -0.01003 -0.06033 0.00581 0.02706 0.20440 4 1PZ 0.00349 0.03334 0.00417 0.06585 0.01896 5 2 C 1S 0.06063 0.41301 -0.05958 -0.25031 -0.30075 6 1PX -0.02542 0.02947 -0.00345 0.18554 -0.00026 7 1PY 0.01003 0.06033 -0.00580 -0.02706 0.20440 8 1PZ 0.00349 0.03333 0.00417 0.06585 -0.01897 9 3 C 1S 0.01805 0.32676 -0.04898 0.17461 -0.38233 10 1PX -0.00965 -0.01726 -0.00022 0.15221 0.03734 11 1PY 0.00712 0.11650 -0.01663 0.06354 -0.00331 12 1PZ -0.00276 -0.00814 0.00171 0.06944 0.01755 13 4 C 1S 0.00847 0.29621 -0.04779 0.38777 -0.17278 14 1PX -0.00569 -0.09897 0.01416 -0.03796 0.07633 15 1PY 0.00161 0.04477 -0.00722 0.06444 0.11990 16 1PZ -0.00227 -0.04783 0.00738 -0.01980 0.03666 17 5 C 1S 0.00847 0.29621 -0.04779 0.38776 0.17279 18 1PX -0.00569 -0.09898 0.01416 -0.03796 -0.07632 19 1PY -0.00161 -0.04477 0.00722 -0.06444 0.11990 20 1PZ -0.00227 -0.04783 0.00738 -0.01980 -0.03667 21 6 C 1S 0.01805 0.32676 -0.04898 0.17460 0.38233 22 1PX -0.00965 -0.01726 -0.00022 0.15221 -0.03734 23 1PY -0.00712 -0.11650 0.01663 -0.06354 -0.00331 24 1PZ -0.00276 -0.00814 0.00171 0.06944 -0.01755 25 7 C 1S 0.06745 0.19935 -0.05040 -0.31641 0.30273 26 1PX -0.00850 0.08852 0.00021 -0.05478 0.09979 27 1PY -0.02721 -0.06519 0.01343 0.07969 0.00182 28 1PZ 0.01847 0.02935 0.00667 -0.00871 0.03429 29 8 C 1S 0.06745 0.19934 -0.05041 -0.31641 -0.30274 30 1PX -0.00850 0.08852 0.00022 -0.05479 -0.09979 31 1PY 0.02722 0.06518 -0.01343 -0.07968 0.00182 32 1PZ 0.01847 0.02934 0.00667 -0.00870 -0.03428 33 9 H 1S 0.00608 0.09961 -0.01538 0.04583 -0.17473 34 10 H 1S 0.00150 0.08383 -0.01416 0.14412 -0.06973 35 11 H 1S 0.00150 0.08383 -0.01416 0.14412 0.06974 36 12 H 1S 0.00608 0.09961 -0.01537 0.04583 0.17473 37 13 H 1S 0.02306 0.06507 -0.01685 -0.10629 0.14077 38 14 H 1S 0.02306 0.06507 -0.01686 -0.10629 -0.14078 39 15 S 1S 0.63390 -0.02776 -0.00744 -0.02249 -0.00001 40 1PX -0.15144 0.12071 0.30232 -0.09624 -0.00001 41 1PY 0.00002 0.00000 0.00004 0.00001 0.04851 42 1PZ 0.14319 0.00141 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0.84977 35 11 H 1S 0.84977 36 12 H 1S 0.84451 37 13 H 1S 0.83412 38 14 H 1S 0.83412 39 15 S 1S 1.80202 40 1PX 0.81617 41 1PY 0.75529 42 1PZ 0.80755 43 1D 0 0.10739 44 1D+1 0.20235 45 1D-1 0.05506 46 1D+2 0.06770 47 1D-2 0.04648 48 16 O 1S 1.87480 49 1PX 1.66805 50 1PY 1.63607 51 1PZ 1.46489 52 17 O 1S 1.87419 53 1PX 1.51531 54 1PY 1.64431 55 1PZ 1.63897 56 18 H 1S 0.82429 57 19 H 1S 0.82429 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.948745 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.948783 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.172178 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.125510 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.125504 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.172185 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 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0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 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 0.834119 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.834122 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.660011 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.643803 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.672771 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.824293 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 C 0.000000 8 C 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.824294 Mulliken charges: 1 1 C 0.051255 2 C 0.051217 3 C -0.172178 4 C -0.125510 5 C -0.125504 6 C -0.172185 7 C -0.412568 8 C -0.412545 9 H 0.155487 10 H 0.150228 11 H 0.150228 12 H 0.155489 13 H 0.165881 14 H 0.165878 15 S 1.339989 16 O -0.643803 17 O -0.672771 18 H 0.175707 19 H 0.175706 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.051255 2 C 0.051217 3 C -0.016691 4 C 0.024718 5 C 0.024724 6 C -0.016697 7 C -0.070981 8 C -0.070960 15 S 1.339989 16 O -0.643803 17 O -0.672771 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.2232 Y= -0.0004 Z= -1.9525 Tot= 3.7685 N-N= 3.377078015830D+02 E-N=-6.035147072979D+02 KE=-3.434116508981D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.179085 -0.911267 2 O -1.109514 -1.101024 3 O -1.091803 -0.871283 4 O -1.031668 -1.024888 5 O -0.997341 -1.002869 6 O -0.910151 -0.910249 7 O -0.858959 -0.859468 8 O -0.782180 -0.777059 9 O -0.736728 -0.735604 10 O -0.731243 -0.607847 11 O -0.640869 -0.624417 12 O -0.619890 -0.575836 13 O -0.601202 -0.606874 14 O -0.554938 -0.472056 15 O -0.552544 -0.403007 16 O -0.541591 -0.426846 17 O -0.537177 -0.519990 18 O -0.532713 -0.426713 19 O -0.521921 -0.533821 20 O -0.512248 -0.481289 21 O -0.481920 -0.442149 22 O -0.466788 -0.448288 23 O -0.443616 -0.438851 24 O -0.435129 -0.269254 25 O -0.431649 -0.268673 26 O -0.415207 -0.381851 27 O -0.398915 -0.404894 28 O -0.329454 -0.291628 29 O -0.329422 -0.352586 30 V -0.054832 -0.293553 31 V -0.015579 -0.176763 32 V 0.016257 -0.263508 33 V 0.027779 -0.230631 34 V 0.046714 -0.097479 35 V 0.082050 -0.238587 36 V 0.102061 -0.037300 37 V 0.130762 -0.214241 38 V 0.134059 -0.206940 39 V 0.148546 -0.229279 40 V 0.159649 -0.195994 41 V 0.169943 -0.217910 42 V 0.175805 -0.197582 43 V 0.183567 -0.207581 44 V 0.196624 -0.235355 45 V 0.197517 -0.222734 46 V 0.201921 -0.240595 47 V 0.204241 -0.244137 48 V 0.208174 -0.268422 49 V 0.213878 -0.230369 50 V 0.215099 -0.230320 51 V 0.215315 -0.232405 52 V 0.220599 -0.224987 53 V 0.289570 -0.077327 54 V 0.292985 -0.123734 55 V 0.301258 -0.085637 56 V 0.302165 -0.106757 57 V 0.337460 -0.036250 Total kinetic energy from orbitals=-3.434116508981D+01 1|1| IMPERIAL COLLEGE-CHWS-281|FTS|RPM6|ZDO|C8H8O2S1|ST4215|19-Oct-201 7|0||# opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=gri d=ultrafine pop=full gfprint||Title Card Required||0,1|C,0.6572738459, 0.7365923397,-0.6429179635|C,0.6533872534,-0.7231990731,-0.6578458216| C,1.7944825496,-1.4159013618,-0.0731754985|C,2.8451728909,-0.734370460 8,0.4438622976|C,2.8490281026,0.7135395023,0.458679249|C,1.8020147205, 1.4110957309,-0.0442501115|C,-0.480372703,1.4265574083,-0.9868222142|C ,-0.4879305217,-1.3998988304,-1.0157093272|H,1.7738431388,-2.505538929 5,-0.0845646213|H,3.708626968,-1.2488327697,0.864408654|H,3.7151853155 ,1.2146818702,0.8896231495|H,1.7871806349,2.5008326628,-0.0333385098|H ,-0.5949249092,2.4768398516,-0.7442391623|H,-0.6080864315,-2.454306087 3,-0.7946754468|S,-1.816210874,0.0029530755,0.3540859156|O,-1.43365269 99,-0.0119535873,1.7255666868|O,-3.1284838032,0.0121161157,-0.20311873 11|H,-1.1759602058,-1.0691428879,-1.7879625181|H,-1.170173272,1.115331 431,-1.7655780267||Version=EM64W-G09RevD.01|State=1-A|HF=0.0040017|RMS D=5.245e-009|RMSF=1.580e-005|Dipole=1.2716235,0.0042698,-0.762322|PG=C 01 [X(C8H8O2S1)]||@ IN THE WOODS WE RETURN TO REASON AND FAITH. -- EMERSON Job cpu time: 0 days 0 hours 2 minutes 18.0 seconds. File lengths (MBytes): RWF= 29 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Oct 19 15:01:46 2017. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,24=100,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "H:\Computational lab\Y3 Transition States\chel_TS_optfreq_PM6.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.6572738459,0.7365923397,-0.6429179635 C,0,0.6533872534,-0.7231990731,-0.6578458216 C,0,1.7944825496,-1.4159013618,-0.0731754985 C,0,2.8451728909,-0.7343704608,0.4438622976 C,0,2.8490281026,0.7135395023,0.458679249 C,0,1.8020147205,1.4110957309,-0.0442501115 C,0,-0.480372703,1.4265574083,-0.9868222142 C,0,-0.4879305217,-1.3998988304,-1.0157093272 H,0,1.7738431388,-2.5055389295,-0.0845646213 H,0,3.708626968,-1.2488327697,0.864408654 H,0,3.7151853155,1.2146818702,0.8896231495 H,0,1.7871806349,2.5008326628,-0.0333385098 H,0,-0.5949249092,2.4768398516,-0.7442391623 H,0,-0.6080864315,-2.4543060873,-0.7946754468 S,0,-1.816210874,0.0029530755,0.3540859156 O,0,-1.4336526999,-0.0119535873,1.7255666868 O,0,-3.1284838032,0.0121161157,-0.2031187311 H,0,-1.1759602058,-1.0691428879,-1.7879625181 H,0,-1.170173272,1.115331431,-1.7655780267 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4599 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4573 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.3742 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4573 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.3743 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.3549 calculate D2E/DX2 analytically ! ! R7 R(3,9) 1.0899 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.448 calculate D2E/DX2 analytically ! ! R9 R(4,10) 1.0895 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3549 calculate D2E/DX2 analytically ! ! R11 R(5,11) 1.0895 calculate D2E/DX2 analytically ! ! R12 R(6,12) 1.0899 calculate D2E/DX2 analytically ! ! R13 R(7,13) 1.084 calculate D2E/DX2 analytically ! ! R14 R(7,15) 2.3684 calculate D2E/DX2 analytically ! ! R15 R(7,19) 1.0859 calculate D2E/DX2 analytically ! ! R16 R(8,14) 1.084 calculate D2E/DX2 analytically ! ! R17 R(8,15) 2.3683 calculate D2E/DX2 analytically ! ! R18 R(8,18) 1.0859 calculate D2E/DX2 analytically ! ! R19 R(15,16) 1.4239 calculate D2E/DX2 analytically ! ! R20 R(15,17) 1.4257 calculate D2E/DX2 analytically ! ! R21 R(15,18) 2.4795 calculate D2E/DX2 analytically ! ! R22 R(15,19) 2.4795 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 117.9761 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 119.8199 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 121.379 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 117.9768 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 119.8186 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 121.3795 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 121.4133 calculate D2E/DX2 analytically ! ! A8 A(2,3,9) 117.1419 calculate D2E/DX2 analytically ! ! A9 A(4,3,9) 121.4374 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 120.5941 calculate D2E/DX2 analytically ! ! A11 A(3,4,10) 121.6239 calculate D2E/DX2 analytically ! ! A12 A(5,4,10) 117.7814 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 120.5942 calculate D2E/DX2 analytically ! ! A14 A(4,5,11) 117.7813 calculate D2E/DX2 analytically ! ! A15 A(6,5,11) 121.6238 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 121.4134 calculate D2E/DX2 analytically ! ! A17 A(1,6,12) 117.1417 calculate D2E/DX2 analytically ! ! A18 A(5,6,12) 121.4374 calculate D2E/DX2 analytically ! ! A19 A(1,7,13) 121.1934 calculate D2E/DX2 analytically ! ! A20 A(1,7,15) 91.3438 calculate D2E/DX2 analytically ! ! A21 A(1,7,19) 124.1558 calculate D2E/DX2 analytically ! ! A22 A(13,7,15) 113.3338 calculate D2E/DX2 analytically ! ! A23 A(13,7,19) 111.7807 calculate D2E/DX2 analytically ! ! A24 A(2,8,14) 121.193 calculate D2E/DX2 analytically ! ! A25 A(2,8,15) 91.3465 calculate D2E/DX2 analytically ! ! A26 A(2,8,18) 124.1537 calculate D2E/DX2 analytically ! ! A27 A(14,8,15) 113.333 calculate D2E/DX2 analytically ! ! A28 A(14,8,18) 111.7808 calculate D2E/DX2 analytically ! ! A29 A(7,15,8) 73.276 calculate D2E/DX2 analytically ! ! A30 A(7,15,16) 113.5833 calculate D2E/DX2 analytically ! ! A31 A(7,15,17) 107.0988 calculate D2E/DX2 analytically ! ! A32 A(7,15,18) 67.9838 calculate D2E/DX2 analytically ! ! A33 A(8,15,16) 113.5914 calculate D2E/DX2 analytically ! ! A34 A(8,15,17) 107.0975 calculate D2E/DX2 analytically ! ! A35 A(8,15,19) 67.985 calculate D2E/DX2 analytically ! ! A36 A(16,15,17) 128.5939 calculate D2E/DX2 analytically ! ! A37 A(16,15,18) 139.3062 calculate D2E/DX2 analytically ! ! A38 A(16,15,19) 139.2973 calculate D2E/DX2 analytically ! ! A39 A(17,15,18) 84.4228 calculate D2E/DX2 analytically ! ! A40 A(17,15,19) 84.4236 calculate D2E/DX2 analytically ! ! A41 A(18,15,19) 52.2766 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -0.0005 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) 169.7445 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) -169.7462 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) -0.0012 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 1.4522 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,12) -179.5305 calculate D2E/DX2 analytically ! ! D7 D(7,1,6,5) 171.0296 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,12) -9.953 calculate D2E/DX2 analytically ! ! D9 D(2,1,7,13) 163.9672 calculate D2E/DX2 analytically ! ! D10 D(2,1,7,15) 45.454 calculate D2E/DX2 analytically ! ! D11 D(2,1,7,19) -36.8092 calculate D2E/DX2 analytically ! ! D12 D(6,1,7,13) -5.4213 calculate D2E/DX2 analytically ! ! D13 D(6,1,7,15) -123.9345 calculate D2E/DX2 analytically ! ! D14 D(6,1,7,19) 153.8023 calculate D2E/DX2 analytically ! ! D15 D(1,2,3,4) -1.4515 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,9) 179.5311 calculate D2E/DX2 analytically ! ! D17 D(8,2,3,4) -171.0281 calculate D2E/DX2 analytically ! ! D18 D(8,2,3,9) 9.9546 calculate D2E/DX2 analytically ! ! D19 D(1,2,8,14) -163.969 calculate D2E/DX2 analytically ! ! D20 D(1,2,8,15) -45.4551 calculate D2E/DX2 analytically ! ! D21 D(1,2,8,18) 36.8156 calculate D2E/DX2 analytically ! ! D22 D(3,2,8,14) 5.4188 calculate D2E/DX2 analytically ! ! D23 D(3,2,8,15) 123.9327 calculate D2E/DX2 analytically ! ! D24 D(3,2,8,18) -153.7966 calculate D2E/DX2 analytically ! ! D25 D(2,3,4,5) 1.4896 calculate D2E/DX2 analytically ! ! D26 D(2,3,4,10) -178.802 calculate D2E/DX2 analytically ! ! D27 D(9,3,4,5) -179.5353 calculate D2E/DX2 analytically ! ! D28 D(9,3,4,10) 0.1731 calculate D2E/DX2 analytically ! ! D29 D(3,4,5,6) -0.0003 calculate D2E/DX2 analytically ! ! D30 D(3,4,5,11) 179.719 calculate D2E/DX2 analytically ! ! D31 D(10,4,5,6) -179.7196 calculate D2E/DX2 analytically ! ! D32 D(10,4,5,11) -0.0003 calculate D2E/DX2 analytically ! ! D33 D(4,5,6,1) -1.4895 calculate D2E/DX2 analytically ! ! D34 D(4,5,6,12) 179.5354 calculate D2E/DX2 analytically ! ! D35 D(11,5,6,1) 178.8021 calculate D2E/DX2 analytically ! ! D36 D(11,5,6,12) -0.173 calculate D2E/DX2 analytically ! ! D37 D(1,7,15,8) -50.4063 calculate D2E/DX2 analytically ! ! D38 D(1,7,15,16) 58.5472 calculate D2E/DX2 analytically ! ! D39 D(1,7,15,17) -153.6297 calculate D2E/DX2 analytically ! ! D40 D(1,7,15,18) -77.1663 calculate D2E/DX2 analytically ! ! D41 D(13,7,15,8) -175.4594 calculate D2E/DX2 analytically ! ! D42 D(13,7,15,16) -66.5059 calculate D2E/DX2 analytically ! ! D43 D(13,7,15,17) 81.3171 calculate D2E/DX2 analytically ! ! D44 D(13,7,15,18) 157.7806 calculate D2E/DX2 analytically ! ! D45 D(2,8,15,7) 50.4061 calculate D2E/DX2 analytically ! ! D46 D(2,8,15,16) -58.5371 calculate D2E/DX2 analytically ! ! D47 D(2,8,15,17) 153.6312 calculate D2E/DX2 analytically ! ! D48 D(2,8,15,19) 77.1657 calculate D2E/DX2 analytically ! ! D49 D(14,8,15,7) 175.46 calculate D2E/DX2 analytically ! ! D50 D(14,8,15,16) 66.5168 calculate D2E/DX2 analytically ! ! D51 D(14,8,15,17) -81.3149 calculate D2E/DX2 analytically ! ! D52 D(14,8,15,19) -157.7804 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.657274 0.736592 -0.642918 2 6 0 0.653387 -0.723199 -0.657846 3 6 0 1.794483 -1.415901 -0.073175 4 6 0 2.845173 -0.734370 0.443862 5 6 0 2.849028 0.713540 0.458679 6 6 0 1.802015 1.411096 -0.044250 7 6 0 -0.480373 1.426557 -0.986822 8 6 0 -0.487931 -1.399899 -1.015709 9 1 0 1.773843 -2.505539 -0.084565 10 1 0 3.708627 -1.248833 0.864409 11 1 0 3.715185 1.214682 0.889623 12 1 0 1.787181 2.500833 -0.033339 13 1 0 -0.594925 2.476840 -0.744239 14 1 0 -0.608086 -2.454306 -0.794675 15 16 0 -1.816211 0.002953 0.354086 16 8 0 -1.433653 -0.011954 1.725567 17 8 0 -3.128484 0.012116 -0.203119 18 1 0 -1.175960 -1.069143 -1.787963 19 1 0 -1.170173 1.115331 -1.765578 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459873 0.000000 3 C 2.500216 1.457318 0.000000 4 C 2.851618 2.453122 1.354903 0.000000 5 C 2.453128 2.851611 2.435047 1.447991 0.000000 6 C 1.457323 2.500212 2.827155 2.435048 1.354902 7 C 1.374249 2.452568 3.753570 4.216126 3.699024 8 C 2.452562 1.374262 2.469420 3.699034 4.216128 9 H 3.474176 2.181928 1.089893 2.136357 3.437092 10 H 3.940140 3.453699 2.137972 1.089534 2.180466 11 H 3.453704 3.940133 3.396476 2.180465 1.089534 12 H 2.181930 3.474173 3.916943 3.437093 2.136356 13 H 2.146329 3.435985 4.616604 4.853631 4.051796 14 H 3.435986 2.146339 2.714992 4.051809 4.853636 15 S 2.765930 2.765903 3.902923 4.720191 4.720204 16 O 3.246847 3.246885 3.953151 4.524710 4.524677 17 O 3.879465 3.879435 5.127545 6.054783 6.054801 18 H 2.816479 2.177924 3.447356 4.611142 4.942255 19 H 2.177928 2.816494 4.249771 4.942270 4.611154 6 7 8 9 10 6 C 0.000000 7 C 2.469408 0.000000 8 C 3.753568 2.826614 0.000000 9 H 3.916943 4.621357 2.684230 0.000000 10 H 3.396476 5.304007 4.600952 2.494644 0.000000 11 H 2.137971 4.600940 5.304009 4.307887 2.463652 12 H 1.089893 2.684212 4.621351 5.006651 4.307888 13 H 2.714980 1.084003 3.887705 5.556108 5.915145 14 H 4.616607 3.887716 1.084006 2.486055 4.779094 15 S 3.902960 2.368364 2.368261 4.401526 5.687814 16 O 3.953083 3.214827 3.214868 4.447760 5.358592 17 O 5.127592 3.102794 3.102678 5.512300 7.033896 18 H 4.249759 2.711861 1.085891 3.696774 5.561165 19 H 3.447368 1.085885 2.711852 4.960216 6.025678 11 12 13 14 15 11 H 0.000000 12 H 2.494643 0.000000 13 H 4.779079 2.486037 0.000000 14 H 5.915151 5.556108 4.931421 0.000000 15 S 5.687832 4.401583 2.969507 2.969401 0.000000 16 O 5.358542 4.447652 3.605204 3.605311 1.423914 17 O 7.033922 5.512376 3.575835 3.575693 1.425700 18 H 6.025664 4.960205 3.741785 1.796601 2.479452 19 H 5.561177 3.696784 1.796594 3.741778 2.479461 16 17 18 19 16 O 0.000000 17 O 2.567656 0.000000 18 H 3.678171 2.737371 0.000000 19 H 3.678082 2.737397 2.184597 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.656050 0.729923 -0.645247 2 6 0 0.656036 -0.729950 -0.645209 3 6 0 1.801652 -1.413592 -0.058718 4 6 0 2.852847 -0.724011 0.446487 5 6 0 2.852860 0.723980 0.446459 6 6 0 1.801684 1.413563 -0.058777 7 6 0 -0.485012 1.413306 -0.990974 8 6 0 -0.485071 -1.413308 -0.990883 9 1 0 1.783903 -2.503340 -0.058855 10 1 0 3.719596 -1.231843 0.868312 11 1 0 3.719618 1.231810 0.868269 12 1 0 1.783958 2.503312 -0.058957 13 1 0 -0.601292 2.465713 -0.758636 14 1 0 -0.601370 -2.465709 -0.758515 15 16 0 -1.810872 -0.000015 0.370556 16 8 0 -1.422023 0.000154 1.740348 17 8 0 -3.125693 -0.000046 -0.180685 18 1 0 -1.177507 -1.092313 -1.763317 19 1 0 -1.177515 1.092284 -1.763329 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0051053 0.7010927 0.6546165 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 1.239754493325 1.379355228652 -1.219340803017 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 1.239728727303 -1.379404760226 -1.219267668206 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 3.404629774394 -2.671301548775 -0.110961757481 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 5.391098720800 -1.368183054096 0.843737557552 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C5 Shell 5 SP 6 bf 17 - 20 5.391124846053 1.368123201952 0.843685032801 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 3.404690186620 2.671247328784 -0.111072343677 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 C7 Shell 7 SP 6 bf 25 - 28 -0.916540119516 2.670761436320 -1.872670359582 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 C8 Shell 8 SP 6 bf 29 - 32 -0.916651427594 -2.670764819528 -1.872497693513 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 H9 Shell 9 S 6 bf 33 - 33 3.371088308090 -4.730626791256 -0.111219069247 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H10 Shell 10 S 6 bf 34 - 34 7.029017217781 -2.327845450206 1.640872290244 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 H11 Shell 11 S 6 bf 35 - 35 7.029059783440 2.327782877551 1.640791470431 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 H12 Shell 12 S 6 bf 36 - 36 3.371192778387 4.730573248440 -0.111411666444 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H13 Shell 13 S 6 bf 37 - 37 -1.136276555255 4.659521704921 -1.433613474292 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H14 Shell 14 S 6 bf 38 - 38 -1.136425457590 -4.659514238774 -1.433385569727 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom S15 Shell 15 SPD 6 bf 39 - 47 -3.422051709954 -0.000028891078 0.700250220925 0.1312982083D+02 -0.9737395526D-02 -0.8104943356D-02 0.6633434386D-02 0.3780719926D+01 -0.7265876782D-01 -0.1715478915D-01 0.5958177963D-01 0.1487051804D+01 -0.1716155198D+00 0.7369785762D-01 0.2401949582D+00 0.6796332161D+00 0.1289776243D+00 0.3965149986D+00 0.4648114679D+00 0.3382303503D+00 0.7288614510D+00 0.4978084880D+00 0.3434092326D+00 0.1737022754D+00 0.3013317422D+00 0.1174825823D+00 0.5389056980D-01 Atom O16 Shell 16 SP 6 bf 48 - 51 -2.687233643135 0.000291109457 3.288781128684 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom O17 Shell 17 SP 6 bf 52 - 55 -5.906703103825 -0.000087686288 -0.341445346783 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 -2.225164978258 -2.064171985748 -3.332186656478 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 -2.225180969955 2.064117428466 -3.332208903760 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 337.7078015830 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational lab\Y3 Transition States\chel_TS_optfreq_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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.400171370529E-02 A.U. after 2 cycles NFock= 1 Conv=0.41D-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=5.86D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=7.36D-02 Max=1.03D+00 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=2.29D-02 Max=1.81D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=6.93D-03 Max=8.42D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.30D-03 Max=1.39D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=2.83D-04 Max=2.73D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=1.08D-04 Max=8.98D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=2.58D-05 Max=2.79D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 60 RMS=4.67D-06 Max=3.88D-05 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=7.87D-07 Max=6.52D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 13 RMS=1.30D-07 Max=1.28D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 2 RMS=3.09D-08 Max=3.40D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=5.02D-09 Max=4.01D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. Isotropic polarizability for W= 0.000000 109.96 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 -1.10951 -1.09180 -1.03167 -0.99734 Alpha occ. eigenvalues -- -0.91015 -0.85896 -0.78218 -0.73673 -0.73124 Alpha occ. eigenvalues -- -0.64087 -0.61989 -0.60120 -0.55494 -0.55254 Alpha occ. eigenvalues -- -0.54159 -0.53718 -0.53271 -0.52192 -0.51225 Alpha occ. eigenvalues -- -0.48192 -0.46679 -0.44362 -0.43513 -0.43165 Alpha occ. eigenvalues -- -0.41521 -0.39892 -0.32945 -0.32942 Alpha virt. eigenvalues -- -0.05483 -0.01558 0.01626 0.02778 0.04671 Alpha virt. eigenvalues -- 0.08205 0.10206 0.13076 0.13406 0.14855 Alpha virt. eigenvalues -- 0.15965 0.16994 0.17581 0.18357 0.19662 Alpha virt. eigenvalues -- 0.19752 0.20192 0.20424 0.20817 0.21388 Alpha virt. eigenvalues -- 0.21510 0.21531 0.22060 0.28957 0.29299 Alpha virt. eigenvalues -- 0.30126 0.30216 0.33746 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17909 -1.10951 -1.09180 -1.03167 -0.99734 1 1 C 1S 0.06063 0.41301 -0.05957 -0.25032 0.30074 2 1PX -0.02542 0.02947 -0.00345 0.18554 0.00027 3 1PY -0.01003 -0.06033 0.00581 0.02706 0.20440 4 1PZ 0.00349 0.03334 0.00417 0.06585 0.01896 5 2 C 1S 0.06063 0.41301 -0.05958 -0.25031 -0.30075 6 1PX -0.02542 0.02947 -0.00345 0.18554 -0.00026 7 1PY 0.01003 0.06033 -0.00580 -0.02706 0.20440 8 1PZ 0.00349 0.03333 0.00417 0.06585 -0.01897 9 3 C 1S 0.01805 0.32676 -0.04898 0.17461 -0.38233 10 1PX -0.00965 -0.01726 -0.00022 0.15221 0.03734 11 1PY 0.00712 0.11650 -0.01663 0.06354 -0.00331 12 1PZ -0.00276 -0.00814 0.00171 0.06944 0.01755 13 4 C 1S 0.00847 0.29621 -0.04779 0.38777 -0.17278 14 1PX -0.00569 -0.09897 0.01416 -0.03796 0.07633 15 1PY 0.00161 0.04477 -0.00722 0.06444 0.11990 16 1PZ -0.00227 -0.04783 0.00738 -0.01980 0.03666 17 5 C 1S 0.00847 0.29621 -0.04779 0.38776 0.17279 18 1PX -0.00569 -0.09898 0.01416 -0.03796 -0.07632 19 1PY -0.00161 -0.04477 0.00722 -0.06444 0.11990 20 1PZ -0.00227 -0.04783 0.00738 -0.01980 -0.03667 21 6 C 1S 0.01805 0.32676 -0.04898 0.17460 0.38233 22 1PX -0.00965 -0.01726 -0.00022 0.15221 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0.84977 35 11 H 1S 0.84977 36 12 H 1S 0.84451 37 13 H 1S 0.83412 38 14 H 1S 0.83412 39 15 S 1S 1.80202 40 1PX 0.81617 41 1PY 0.75529 42 1PZ 0.80755 43 1D 0 0.10739 44 1D+1 0.20235 45 1D-1 0.05506 46 1D+2 0.06770 47 1D-2 0.04648 48 16 O 1S 1.87480 49 1PX 1.66805 50 1PY 1.63607 51 1PZ 1.46489 52 17 O 1S 1.87419 53 1PX 1.51531 54 1PY 1.64431 55 1PZ 1.63897 56 18 H 1S 0.82429 57 19 H 1S 0.82429 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.948745 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.948783 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.172178 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.125510 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.125504 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.172185 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 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0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 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 0.834119 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.834122 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.660011 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.643803 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.672771 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.824293 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 C 0.000000 8 C 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.824294 Mulliken charges: 1 1 C 0.051255 2 C 0.051217 3 C -0.172178 4 C -0.125510 5 C -0.125504 6 C -0.172185 7 C -0.412568 8 C -0.412545 9 H 0.155487 10 H 0.150228 11 H 0.150228 12 H 0.155489 13 H 0.165881 14 H 0.165878 15 S 1.339989 16 O -0.643803 17 O -0.672771 18 H 0.175707 19 H 0.175706 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.051255 2 C 0.051217 3 C -0.016691 4 C 0.024718 5 C 0.024724 6 C -0.016697 7 C -0.070981 8 C -0.070960 15 S 1.339989 16 O -0.643803 17 O -0.672771 APT charges: 1 1 C -0.081719 2 C -0.081841 3 C -0.166536 4 C -0.161524 5 C -0.161488 6 C -0.166561 7 C -0.265112 8 C -0.265028 9 H 0.179002 10 H 0.190461 11 H 0.190459 12 H 0.179006 13 H 0.220311 14 H 0.220310 15 S 1.671214 16 O -0.792216 17 O -0.955475 18 H 0.123336 19 H 0.123340 Sum of APT charges = -0.00006 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.081719 2 C -0.081841 3 C 0.012466 4 C 0.028937 5 C 0.028971 6 C 0.012445 7 C 0.078539 8 C 0.078618 15 S 1.671214 16 O -0.792216 17 O -0.955475 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.2232 Y= -0.0004 Z= -1.9525 Tot= 3.7685 N-N= 3.377078015830D+02 E-N=-6.035147072961D+02 KE=-3.434116508955D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.179085 -0.911267 2 O -1.109514 -1.101024 3 O -1.091803 -0.871283 4 O -1.031668 -1.024888 5 O -0.997341 -1.002869 6 O -0.910151 -0.910249 7 O -0.858959 -0.859468 8 O -0.782180 -0.777059 9 O -0.736728 -0.735604 10 O -0.731243 -0.607847 11 O -0.640869 -0.624417 12 O -0.619890 -0.575836 13 O -0.601202 -0.606874 14 O -0.554938 -0.472056 15 O -0.552544 -0.403007 16 O -0.541591 -0.426846 17 O -0.537177 -0.519990 18 O -0.532713 -0.426713 19 O -0.521921 -0.533821 20 O -0.512248 -0.481289 21 O -0.481920 -0.442149 22 O -0.466788 -0.448288 23 O -0.443616 -0.438851 24 O -0.435129 -0.269254 25 O -0.431649 -0.268673 26 O -0.415207 -0.381851 27 O -0.398915 -0.404894 28 O -0.329454 -0.291628 29 O -0.329422 -0.352585 30 V -0.054832 -0.293553 31 V -0.015579 -0.176763 32 V 0.016257 -0.263508 33 V 0.027779 -0.230631 34 V 0.046714 -0.097479 35 V 0.082050 -0.238587 36 V 0.102061 -0.037300 37 V 0.130762 -0.214241 38 V 0.134059 -0.206940 39 V 0.148546 -0.229279 40 V 0.159649 -0.195994 41 V 0.169943 -0.217910 42 V 0.175805 -0.197582 43 V 0.183567 -0.207581 44 V 0.196624 -0.235355 45 V 0.197517 -0.222734 46 V 0.201921 -0.240595 47 V 0.204241 -0.244137 48 V 0.208174 -0.268422 49 V 0.213878 -0.230369 50 V 0.215099 -0.230320 51 V 0.215315 -0.232405 52 V 0.220599 -0.224987 53 V 0.289570 -0.077327 54 V 0.292985 -0.123734 55 V 0.301258 -0.085637 56 V 0.302165 -0.106757 57 V 0.337460 -0.036250 Total kinetic energy from orbitals=-3.434116508955D+01 Exact polarizability: 160.744 0.004 107.377 19.786 -0.001 61.755 Approx polarizability: 131.033 0.002 83.319 27.307 0.001 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 --- -485.8643 -2.7991 -1.8369 -0.1535 -0.0181 0.6622 Low frequencies --- 1.7098 73.5990 77.6480 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 39.2162827 77.7782536 29.4628821 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 -- -485.8643 73.5990 77.6480 Red. masses -- 5.9689 7.6315 6.2037 Frc consts -- 0.8302 0.0244 0.0220 IR Inten -- 10.1215 3.4676 1.6021 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.05 -0.04 -0.03 0.00 -0.11 0.03 0.04 -0.06 2 6 -0.04 -0.05 -0.04 -0.03 0.00 -0.11 -0.03 0.04 0.06 3 6 0.02 -0.01 0.03 -0.10 0.00 0.02 -0.11 0.05 0.21 4 6 -0.01 -0.02 0.01 -0.19 0.00 0.21 -0.07 0.04 0.13 5 6 -0.01 0.02 0.01 -0.19 0.00 0.21 0.07 0.04 -0.13 6 6 0.02 0.01 0.03 -0.10 0.00 0.02 0.11 0.05 -0.21 7 6 0.23 0.16 -0.24 -0.03 -0.01 -0.15 0.05 0.07 -0.05 8 6 0.23 -0.16 -0.24 -0.03 0.01 -0.15 -0.05 0.07 0.05 9 1 0.02 -0.02 0.02 -0.09 0.00 -0.01 -0.20 0.05 0.39 10 1 0.01 0.01 0.01 -0.26 0.00 0.35 -0.12 0.04 0.24 11 1 0.01 -0.01 0.01 -0.26 0.00 0.35 0.12 0.04 -0.24 12 1 0.02 0.02 0.02 -0.09 0.00 -0.01 0.20 0.05 -0.39 13 1 0.27 0.20 -0.38 -0.04 -0.01 -0.17 0.10 0.08 -0.10 14 1 0.27 -0.20 -0.38 -0.04 0.01 -0.17 -0.10 0.08 0.10 15 16 -0.16 0.00 0.17 0.10 0.00 -0.04 0.00 -0.03 0.00 16 8 0.02 0.00 0.08 0.40 0.00 -0.12 0.00 -0.42 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 -0.16 -0.06 0.21 -0.01 -0.03 -0.16 -0.04 0.04 0.05 4 5 6 A A A Frequencies -- 97.9046 149.8396 165.2976 Red. masses -- 6.5292 10.1588 4.0990 Frc consts -- 0.0369 0.1344 0.0660 IR Inten -- 4.4850 4.9819 16.5818 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.10 0.01 -0.04 0.00 -0.17 -0.03 -0.02 0.05 2 6 0.05 -0.10 -0.01 -0.04 0.00 -0.17 0.03 -0.02 -0.05 3 6 0.15 -0.01 -0.08 -0.07 0.00 -0.12 -0.03 0.00 0.11 4 6 0.08 0.08 -0.06 -0.18 0.00 0.10 -0.04 0.01 0.10 5 6 -0.08 0.08 0.06 -0.18 0.00 0.10 0.04 0.01 -0.10 6 6 -0.15 -0.01 0.08 -0.07 0.00 -0.12 0.03 0.00 -0.11 7 6 -0.09 -0.18 -0.04 -0.08 0.00 -0.04 -0.12 -0.05 0.25 8 6 0.09 -0.18 0.04 -0.08 0.00 -0.04 0.12 -0.05 -0.25 9 1 0.28 -0.01 -0.16 -0.03 0.00 -0.21 -0.08 0.00 0.23 10 1 0.16 0.14 -0.13 -0.25 0.00 0.25 -0.10 0.02 0.25 11 1 -0.16 0.14 0.13 -0.25 0.00 0.25 0.10 0.02 -0.25 12 1 -0.28 -0.01 0.16 -0.03 0.00 -0.21 0.08 0.00 -0.23 13 1 -0.17 -0.18 -0.07 -0.06 0.00 -0.03 -0.14 -0.08 0.40 14 1 0.17 -0.18 0.07 -0.06 0.00 -0.03 0.14 -0.08 -0.40 15 16 0.00 0.01 0.00 0.21 0.00 0.17 0.00 -0.08 0.00 16 8 0.00 -0.12 0.00 -0.17 0.00 0.27 0.00 0.15 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 -0.01 -0.22 -0.10 -0.17 0.00 0.03 -0.11 0.07 0.19 7 8 9 A A A Frequencies -- 227.5585 241.2936 287.6091 Red. masses -- 5.2901 13.1861 3.8471 Frc consts -- 0.1614 0.4523 0.1875 IR Inten -- 5.2516 83.6243 24.9643 Atom AN X Y Z X Y Z X Y Z 1 6 -0.13 0.01 0.15 -0.04 -0.11 0.03 -0.03 0.01 -0.01 2 6 -0.13 -0.01 0.15 0.04 -0.11 -0.03 -0.03 -0.01 -0.01 3 6 -0.14 -0.01 0.18 0.06 -0.04 0.04 0.04 0.01 -0.11 4 6 0.01 0.00 -0.15 0.01 0.02 0.06 -0.03 0.00 0.05 5 6 0.01 0.00 -0.15 -0.01 0.02 -0.06 -0.03 0.00 0.05 6 6 -0.14 0.01 0.18 -0.06 -0.04 -0.04 0.04 -0.01 -0.11 7 6 -0.04 0.05 -0.03 -0.15 -0.15 0.19 -0.01 0.13 0.18 8 6 -0.04 -0.05 -0.03 0.15 -0.15 -0.19 -0.01 -0.13 0.18 9 1 -0.24 0.00 0.37 0.09 -0.04 0.10 0.12 0.01 -0.26 10 1 0.09 0.00 -0.32 -0.01 0.07 0.15 -0.06 0.00 0.11 11 1 0.09 0.00 -0.32 0.01 0.07 -0.15 -0.06 0.00 0.11 12 1 -0.24 0.00 0.37 -0.09 -0.04 -0.10 0.12 -0.01 -0.26 13 1 -0.02 0.07 -0.11 -0.17 -0.17 0.30 0.11 0.11 0.33 14 1 -0.02 -0.07 -0.11 0.17 -0.17 -0.30 0.11 -0.11 0.33 15 16 0.06 0.00 0.01 0.00 0.50 0.00 -0.08 0.00 0.02 16 8 0.20 0.00 -0.04 0.00 -0.28 0.00 0.20 0.00 -0.08 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 0.01 -0.03 0.02 -0.05 -0.03 -0.15 0.28 0.25 10 11 12 A A A Frequencies -- 366.1362 410.2240 442.4748 Red. masses -- 3.6329 2.5418 2.6368 Frc consts -- 0.2869 0.2520 0.3042 IR Inten -- 43.4771 0.5067 0.9971 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.00 -0.04 -0.03 0.14 0.06 -0.01 -0.10 0.08 2 6 -0.05 0.00 -0.04 0.03 0.14 -0.06 0.01 -0.10 -0.08 3 6 -0.06 0.02 0.03 -0.03 0.02 -0.08 0.08 -0.01 -0.10 4 6 -0.03 0.00 -0.03 -0.06 -0.08 0.09 -0.07 0.07 0.14 5 6 -0.03 0.00 -0.03 0.06 -0.08 -0.09 0.07 0.07 -0.14 6 6 -0.06 -0.02 0.03 0.03 0.02 0.08 -0.08 -0.01 0.10 7 6 0.07 0.22 0.04 -0.11 -0.04 -0.07 0.11 0.03 -0.02 8 6 0.07 -0.22 0.04 0.11 -0.04 0.07 -0.11 0.03 0.02 9 1 -0.10 0.02 0.12 -0.12 0.02 -0.15 0.20 -0.01 -0.14 10 1 -0.03 0.00 -0.04 -0.19 -0.14 0.29 -0.22 0.10 0.49 11 1 -0.03 0.00 -0.04 0.19 -0.14 -0.29 0.22 0.10 -0.49 12 1 -0.10 -0.02 0.12 0.12 0.02 0.15 -0.20 -0.01 0.14 13 1 0.27 0.21 0.21 -0.35 -0.06 -0.18 0.21 0.03 0.03 14 1 0.27 -0.21 0.21 0.35 -0.06 0.18 -0.21 0.03 -0.03 15 16 0.11 0.00 -0.09 0.00 0.00 0.00 0.00 -0.01 0.00 16 8 -0.14 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 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 -0.05 0.46 0.06 0.06 -0.26 -0.14 0.10 0.13 -0.04 13 14 15 A A A Frequencies -- 449.2264 486.3075 558.3594 Red. masses -- 2.9820 4.8313 6.7790 Frc consts -- 0.3546 0.6732 1.2452 IR Inten -- 47.0699 0.3601 1.1510 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 0.01 0.23 0.18 -0.02 0.09 -0.16 -0.02 -0.05 2 6 -0.10 -0.01 0.23 -0.18 -0.02 -0.09 -0.16 0.02 -0.05 3 6 0.05 -0.03 -0.11 -0.16 0.11 -0.05 0.05 0.35 0.01 4 6 -0.04 0.00 0.03 -0.14 0.13 -0.10 0.25 0.02 0.12 5 6 -0.04 0.00 0.03 0.14 0.13 0.10 0.25 -0.02 0.12 6 6 0.05 0.03 -0.11 0.16 0.11 0.05 0.05 -0.35 0.01 7 6 0.00 0.03 -0.04 0.12 -0.17 0.06 -0.14 0.05 -0.08 8 6 0.00 -0.03 -0.04 -0.12 -0.17 -0.06 -0.14 -0.05 -0.08 9 1 0.24 -0.03 -0.49 -0.08 0.10 0.02 0.06 0.33 -0.03 10 1 0.01 0.01 -0.06 -0.17 -0.02 -0.19 0.14 -0.20 0.05 11 1 0.01 -0.01 -0.05 0.17 -0.02 0.19 0.14 0.20 0.05 12 1 0.24 0.03 -0.49 0.08 0.10 -0.02 0.06 -0.33 -0.03 13 1 0.05 0.09 -0.30 -0.09 -0.19 0.00 -0.12 0.06 -0.10 14 1 0.05 -0.09 -0.30 0.09 -0.19 0.00 -0.12 -0.06 -0.10 15 16 0.05 0.00 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 16 8 -0.04 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 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 0.02 -0.09 -0.01 0.28 -0.35 -0.03 -0.15 0.06 -0.08 16 17 18 A A A Frequencies -- 708.2398 729.3190 741.2244 Red. masses -- 3.1346 1.1332 1.0748 Frc consts -- 0.9264 0.3551 0.3479 IR Inten -- 0.0284 3.3481 0.0046 Atom AN X Y Z X Y Z X Y Z 1 6 -0.12 -0.03 0.26 0.00 0.00 -0.01 -0.01 0.00 0.02 2 6 0.12 -0.03 -0.26 0.00 0.00 -0.01 0.01 0.00 -0.02 3 6 0.00 -0.02 0.04 0.02 -0.01 -0.02 -0.01 0.00 -0.01 4 6 0.04 0.00 -0.06 0.01 0.00 -0.01 -0.02 0.01 0.00 5 6 -0.04 0.00 0.06 0.01 0.00 -0.01 0.02 0.01 0.00 6 6 0.00 -0.02 -0.04 0.02 0.01 -0.02 0.01 0.00 0.01 7 6 0.02 0.04 -0.03 -0.02 -0.02 0.05 -0.02 -0.01 0.04 8 6 -0.02 0.04 0.03 -0.02 0.02 0.05 0.02 -0.01 -0.04 9 1 -0.20 -0.01 0.53 -0.09 0.00 0.22 0.02 0.00 -0.06 10 1 0.06 0.03 -0.07 -0.09 0.00 0.21 -0.02 -0.01 -0.01 11 1 -0.06 0.03 0.07 -0.09 0.00 0.21 0.02 -0.01 0.01 12 1 0.20 -0.01 -0.53 -0.09 0.00 0.22 -0.02 0.00 0.06 13 1 -0.02 0.06 -0.17 0.19 0.10 -0.38 0.22 0.13 -0.45 14 1 0.02 0.06 0.17 0.19 -0.10 -0.38 -0.22 0.13 0.45 15 16 0.00 0.00 0.00 0.02 0.00 -0.02 0.00 0.01 0.00 16 8 0.00 0.00 0.00 -0.01 0.00 -0.03 0.00 0.00 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 0.16 -0.06 -0.12 -0.27 -0.15 0.32 -0.28 -0.17 0.34 19 20 21 A A A Frequencies -- 813.0098 820.6225 859.5022 Red. masses -- 1.2593 5.6168 2.7393 Frc consts -- 0.4904 2.2286 1.1923 IR Inten -- 73.9578 2.3856 6.3412 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 -0.05 0.11 0.01 0.05 0.03 -0.13 0.05 2 6 0.02 0.00 -0.05 -0.11 0.01 -0.05 0.03 0.13 0.05 3 6 -0.03 0.00 0.06 0.06 0.22 0.03 -0.09 0.14 -0.05 4 6 -0.02 0.00 0.05 0.27 -0.16 0.13 -0.05 0.03 -0.03 5 6 -0.02 0.00 0.05 -0.27 -0.16 -0.13 -0.05 -0.03 -0.03 6 6 -0.03 0.00 0.06 -0.06 0.22 -0.03 -0.09 -0.14 -0.05 7 6 0.00 -0.03 0.02 0.14 -0.05 0.08 0.10 -0.10 0.03 8 6 0.00 0.03 0.02 -0.14 -0.05 -0.08 0.10 0.10 0.03 9 1 0.12 0.00 -0.26 -0.06 0.20 -0.09 -0.20 0.14 -0.09 10 1 0.24 0.00 -0.49 0.29 -0.05 0.14 -0.14 -0.10 0.00 11 1 0.24 0.00 -0.49 -0.29 -0.05 -0.14 -0.14 0.10 0.00 12 1 0.12 0.00 -0.26 0.06 0.20 0.09 -0.20 -0.14 -0.09 13 1 0.13 0.02 -0.11 0.06 -0.03 -0.09 0.53 -0.03 -0.04 14 1 0.13 -0.02 -0.11 -0.06 -0.03 0.09 0.53 0.03 -0.04 15 16 0.01 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 0.01 16 8 -0.01 0.00 -0.02 0.00 0.00 0.00 0.01 0.00 0.02 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 -0.20 -0.04 0.20 0.22 -0.25 0.07 0.13 0.14 -0.07 22 23 24 A A A Frequencies -- 894.3089 944.5481 955.8804 Red. masses -- 1.4651 1.5137 1.6193 Frc consts -- 0.6904 0.7957 0.8717 IR Inten -- 1.1294 5.6556 7.1830 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 0.06 0.02 0.01 -0.01 0.04 0.02 -0.05 2 6 0.03 0.00 -0.06 0.02 -0.01 -0.01 -0.04 0.02 0.05 3 6 -0.03 -0.03 0.10 -0.02 0.06 -0.05 0.04 -0.09 0.00 4 6 -0.03 0.01 0.06 -0.04 0.02 0.02 0.02 0.02 -0.03 5 6 0.03 0.01 -0.06 -0.04 -0.02 0.02 -0.02 0.02 0.03 6 6 0.03 -0.03 -0.10 -0.02 -0.06 -0.05 -0.04 -0.09 0.00 7 6 0.01 0.03 0.01 0.05 0.07 0.07 0.04 0.07 0.07 8 6 -0.01 0.03 -0.01 0.05 -0.07 0.07 -0.04 0.07 -0.07 9 1 0.27 -0.03 -0.48 -0.13 0.06 0.15 0.05 -0.08 0.11 10 1 0.16 0.03 -0.31 0.04 -0.04 -0.22 -0.03 0.14 0.20 11 1 -0.16 0.03 0.31 0.04 0.04 -0.22 0.02 0.14 -0.20 12 1 -0.27 -0.03 0.48 -0.13 -0.06 0.15 -0.05 -0.08 -0.11 13 1 -0.11 0.02 -0.06 -0.31 0.05 -0.20 -0.33 0.06 -0.21 14 1 0.11 0.02 0.06 -0.31 -0.05 -0.20 0.33 0.06 0.21 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 -0.01 0.00 -0.03 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 0.14 -0.08 -0.08 0.30 -0.39 -0.01 0.30 -0.39 -0.01 25 26 27 A A A Frequencies -- 956.6863 976.2192 985.6464 Red. masses -- 1.6686 2.9102 1.6946 Frc consts -- 0.8998 1.6341 0.9700 IR Inten -- 21.2392 194.9938 0.0190 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.01 0.03 0.02 -0.05 -0.01 0.00 0.03 2 6 -0.01 0.01 0.01 0.03 -0.02 -0.05 0.01 0.00 -0.03 3 6 0.06 -0.04 -0.08 -0.04 0.00 0.07 -0.05 0.01 0.08 4 6 -0.02 -0.01 0.07 0.02 0.01 -0.04 0.06 0.00 -0.13 5 6 -0.02 0.01 0.07 0.02 -0.01 -0.04 -0.06 0.00 0.13 6 6 0.06 0.04 -0.08 -0.04 0.00 0.07 0.05 0.01 -0.08 7 6 -0.04 0.00 -0.02 -0.03 0.05 0.06 -0.01 -0.01 -0.01 8 6 -0.04 0.00 -0.02 -0.03 -0.05 0.06 0.01 -0.01 0.01 9 1 -0.17 -0.03 0.43 0.19 -0.01 -0.30 0.15 0.01 -0.33 10 1 0.19 0.03 -0.32 -0.08 0.01 0.17 -0.26 -0.03 0.51 11 1 0.19 -0.03 -0.32 -0.08 -0.01 0.17 0.26 -0.03 -0.51 12 1 -0.17 0.03 0.43 0.19 0.01 -0.30 -0.15 0.01 0.33 13 1 0.18 0.05 -0.07 0.02 0.15 -0.39 0.06 0.00 0.02 14 1 0.18 -0.05 -0.07 0.02 -0.15 -0.39 -0.06 0.00 -0.02 15 16 0.01 0.00 -0.01 0.05 0.00 -0.04 0.00 0.00 0.00 16 8 0.03 0.00 0.09 0.07 0.00 0.20 0.00 0.00 0.00 17 8 -0.07 0.00 -0.04 -0.19 0.00 -0.10 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 0.03 0.21 -0.16 0.25 -0.06 -0.17 -0.02 0.07 -0.03 28 29 30 A A A Frequencies -- 1025.1824 1049.1225 1103.5271 Red. masses -- 1.7290 1.1967 1.8017 Frc consts -- 1.0707 0.7761 1.2927 IR Inten -- 38.2010 2.1944 3.3030 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.03 0.00 0.00 0.03 0.01 0.04 0.01 2 6 -0.01 0.00 0.03 0.00 0.00 -0.03 0.01 -0.04 0.01 3 6 -0.01 0.03 -0.02 0.00 -0.01 0.01 0.02 0.06 0.01 4 6 -0.01 0.00 0.00 0.01 0.00 0.00 -0.08 0.15 -0.03 5 6 -0.01 0.00 0.00 0.00 0.00 0.00 -0.08 -0.15 -0.03 6 6 -0.01 -0.03 -0.02 0.00 -0.01 -0.01 0.02 -0.06 0.01 7 6 0.07 -0.02 -0.04 0.06 0.02 -0.06 0.00 -0.01 -0.01 8 6 0.07 0.02 -0.04 -0.06 0.02 0.06 0.00 0.01 -0.01 9 1 -0.09 0.03 0.05 0.03 -0.01 -0.01 0.53 0.06 0.27 10 1 -0.02 -0.05 -0.03 0.01 0.03 0.02 0.02 0.31 0.01 11 1 -0.02 0.05 -0.03 -0.01 0.03 -0.02 0.02 -0.31 0.01 12 1 -0.09 -0.03 0.05 -0.03 -0.01 0.01 0.53 -0.06 0.27 13 1 -0.25 -0.14 0.36 -0.29 -0.11 0.31 0.04 -0.01 0.03 14 1 -0.25 0.14 0.35 0.29 -0.11 -0.31 0.04 0.01 0.03 15 16 0.06 0.00 -0.04 0.00 0.01 0.00 0.00 0.00 0.00 16 8 0.03 0.00 0.08 0.00 0.00 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 -0.30 -0.19 0.35 -0.32 -0.22 0.38 -0.05 0.03 0.02 31 32 33 A A A Frequencies -- 1165.0167 1193.3658 1223.2441 Red. masses -- 1.3488 1.0583 17.7476 Frc consts -- 1.0786 0.8880 15.6465 IR Inten -- 11.2448 1.5646 220.8417 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.07 0.03 -0.02 -0.04 -0.01 0.00 0.00 0.01 2 6 -0.04 0.07 -0.03 -0.02 0.04 -0.01 0.00 0.00 0.01 3 6 0.00 -0.07 0.00 0.02 0.01 0.01 0.00 -0.01 0.00 4 6 0.01 0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.00 5 6 -0.01 0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.00 6 6 0.00 -0.07 0.00 0.02 -0.01 0.01 0.00 0.01 0.00 7 6 0.01 -0.05 -0.01 0.01 0.00 0.00 -0.02 0.01 -0.01 8 6 -0.01 -0.05 0.01 0.01 0.00 0.00 -0.02 -0.01 -0.01 9 1 -0.30 -0.06 -0.15 -0.26 0.02 -0.13 0.00 -0.01 0.02 10 1 0.24 0.51 0.11 0.26 0.57 0.13 -0.01 -0.02 0.01 11 1 -0.24 0.51 -0.11 0.26 -0.57 0.13 -0.01 0.02 0.01 12 1 0.30 -0.06 0.15 -0.26 -0.02 -0.13 0.00 0.01 0.02 13 1 0.17 -0.03 0.06 -0.03 0.00 0.00 0.05 0.02 -0.02 14 1 -0.17 -0.03 -0.06 -0.03 0.00 0.00 0.05 -0.02 -0.02 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.32 0.00 0.38 16 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.15 0.00 -0.54 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 -0.03 0.05 0.01 0.01 -0.04 0.01 0.13 0.13 -0.19 34 35 36 A A A Frequencies -- 1268.8199 1304.7212 1314.1488 Red. masses -- 1.3218 1.1457 1.1767 Frc consts -- 1.2537 1.1491 1.1973 IR Inten -- 0.0140 13.4068 55.9527 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.08 -0.03 0.02 -0.05 0.00 -0.06 -0.01 -0.03 2 6 0.05 -0.08 0.03 -0.02 -0.05 0.00 -0.06 0.01 -0.03 3 6 0.01 0.03 0.00 -0.04 0.03 -0.02 -0.01 -0.02 0.00 4 6 0.00 0.03 0.00 0.00 -0.02 0.00 0.01 -0.05 0.01 5 6 0.00 0.03 0.00 0.00 -0.02 0.00 0.01 0.05 0.01 6 6 -0.01 0.03 0.00 0.04 0.03 0.02 -0.01 0.02 0.00 7 6 0.00 0.03 0.01 0.01 0.00 0.01 -0.02 0.01 0.00 8 6 0.00 0.03 -0.01 -0.01 0.00 -0.01 -0.02 -0.01 0.00 9 1 -0.61 0.04 -0.29 0.00 0.02 0.00 0.18 -0.02 0.09 10 1 -0.05 -0.07 -0.02 0.10 0.20 0.05 0.05 0.03 0.02 11 1 0.05 -0.07 0.02 -0.10 0.20 -0.05 0.05 -0.03 0.02 12 1 0.61 0.04 0.29 0.00 0.02 0.00 0.18 0.02 0.09 13 1 -0.07 0.01 0.00 -0.43 0.01 -0.28 0.38 -0.01 0.26 14 1 0.07 0.01 0.00 0.43 0.01 0.28 0.38 0.01 0.26 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 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 0.05 -0.12 0.00 -0.15 0.39 -0.02 0.19 -0.45 0.00 37 38 39 A A A Frequencies -- 1354.7658 1381.9639 1449.3303 Red. masses -- 2.0050 1.9509 6.6489 Frc consts -- 2.1681 2.1952 8.2287 IR Inten -- 0.1099 1.8919 28.9423 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.08 0.04 0.05 0.07 0.02 0.17 0.36 0.08 2 6 -0.06 0.08 -0.04 0.05 -0.07 0.02 0.17 -0.36 0.08 3 6 0.10 -0.08 0.05 0.06 0.00 0.03 -0.19 0.11 -0.10 4 6 0.04 0.07 0.02 -0.02 0.15 -0.01 0.03 -0.17 0.02 5 6 -0.04 0.07 -0.02 -0.02 -0.15 -0.01 0.03 0.17 0.02 6 6 -0.10 -0.08 -0.05 0.06 0.00 0.03 -0.19 -0.11 -0.10 7 6 0.06 -0.06 0.01 -0.07 0.04 -0.03 -0.04 -0.02 -0.02 8 6 -0.06 -0.06 -0.01 -0.07 -0.04 -0.03 -0.04 0.02 -0.02 9 1 -0.19 -0.05 -0.09 -0.47 0.02 -0.23 -0.02 0.04 0.00 10 1 -0.20 -0.45 -0.10 -0.13 -0.14 -0.06 0.22 0.31 0.11 11 1 0.20 -0.45 0.10 -0.13 0.14 -0.06 0.22 -0.31 0.11 12 1 0.19 -0.05 0.09 -0.47 -0.02 -0.23 -0.02 -0.04 0.00 13 1 -0.17 -0.04 -0.14 0.26 0.04 0.17 0.26 0.03 0.10 14 1 0.17 -0.04 0.14 0.26 -0.04 0.17 0.26 -0.03 0.10 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.10 0.31 -0.02 0.01 0.21 0.01 -0.02 -0.07 -0.02 19 1 -0.10 0.31 0.02 0.01 -0.21 0.01 -0.02 0.07 -0.02 40 41 42 A A A Frequencies -- 1532.6194 1640.6990 1652.1138 Red. masses -- 7.0221 9.5790 9.8629 Frc consts -- 9.7181 15.1925 15.8611 IR Inten -- 73.2030 3.5632 2.3252 Atom AN X Y Z X Y Z X Y Z 1 6 0.28 -0.26 0.09 0.43 -0.17 0.16 0.14 -0.07 0.05 2 6 0.28 0.26 0.09 -0.43 -0.17 -0.16 0.14 0.06 0.05 3 6 -0.16 -0.05 -0.07 0.00 -0.05 -0.01 0.29 0.21 0.14 4 6 0.08 0.02 0.04 0.09 0.05 0.04 -0.28 -0.32 -0.14 5 6 0.08 -0.03 0.04 -0.08 0.05 -0.04 -0.28 0.32 -0.14 6 6 -0.16 0.05 -0.07 0.00 -0.05 0.01 0.29 -0.21 0.14 7 6 -0.17 0.19 -0.11 -0.31 0.19 -0.11 -0.13 0.07 -0.05 8 6 -0.17 -0.19 -0.11 0.31 0.19 0.11 -0.13 -0.07 -0.05 9 1 0.24 -0.04 0.09 -0.09 -0.03 -0.03 0.04 0.18 0.01 10 1 0.10 0.08 0.04 0.00 -0.12 0.01 -0.19 -0.04 -0.10 11 1 0.10 -0.08 0.04 0.00 -0.12 -0.01 -0.19 0.04 -0.10 12 1 0.24 0.04 0.09 0.09 -0.03 0.03 0.04 -0.18 0.01 13 1 -0.09 0.12 0.06 0.06 0.17 0.06 0.01 0.06 0.03 14 1 -0.09 -0.12 0.06 -0.06 0.17 -0.06 0.01 -0.06 0.03 15 16 -0.02 0.00 0.02 0.00 -0.01 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.24 0.21 0.14 0.18 -0.11 0.07 -0.08 0.04 -0.04 19 1 -0.24 -0.21 0.14 -0.18 -0.11 -0.07 -0.08 -0.04 -0.04 43 44 45 A A A Frequencies -- 1729.3127 2698.7304 2702.1328 Red. masses -- 9.5878 1.0940 1.0953 Frc consts -- 16.8934 4.6943 4.7117 IR Inten -- 0.4876 17.2377 90.0078 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 0.00 0.04 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.10 0.00 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.37 0.16 0.18 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.33 -0.22 -0.16 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.33 -0.22 0.16 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.37 0.16 -0.18 0.00 0.00 0.00 0.00 0.00 0.00 7 6 -0.01 0.02 -0.01 -0.03 -0.04 -0.04 0.03 0.04 0.04 8 6 0.01 0.02 0.01 0.03 -0.04 0.04 0.03 -0.04 0.04 9 1 -0.08 0.17 -0.03 0.00 -0.03 0.00 0.00 -0.02 0.00 10 1 -0.03 0.27 -0.02 -0.01 0.01 0.00 0.00 0.00 0.00 11 1 0.03 0.27 0.02 0.01 0.01 0.00 0.00 0.00 0.00 12 1 0.08 0.17 0.03 0.00 -0.03 0.00 0.00 0.03 0.00 13 1 0.01 0.02 0.00 -0.07 0.36 0.07 0.07 -0.38 -0.07 14 1 -0.01 0.02 0.00 0.07 0.36 -0.07 0.07 0.38 -0.07 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.01 0.00 -0.02 -0.39 0.15 -0.43 -0.38 0.14 -0.41 19 1 -0.01 0.00 0.02 0.39 0.15 0.42 -0.38 -0.14 -0.42 46 47 48 A A A Frequencies -- 2744.0342 2748.4169 2753.7090 Red. masses -- 1.0696 1.0690 1.0716 Frc consts -- 4.7450 4.7575 4.7877 IR Inten -- 43.5286 53.1280 58.8597 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 -0.03 0.00 0.00 -0.04 0.00 0.00 -0.04 0.00 4 6 -0.03 0.02 -0.02 -0.03 0.01 -0.01 0.03 -0.02 0.01 5 6 0.03 0.02 0.02 -0.03 -0.01 -0.01 -0.03 -0.02 -0.01 6 6 0.00 -0.03 0.00 0.00 0.04 0.00 0.00 -0.04 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 9 1 0.01 0.46 0.00 0.01 0.57 0.00 0.01 0.51 0.00 10 1 0.42 -0.24 0.21 0.33 -0.19 0.16 -0.36 0.20 -0.17 11 1 -0.42 -0.24 -0.21 0.33 0.19 0.16 0.36 0.20 0.17 12 1 -0.01 0.46 0.00 0.01 -0.57 0.00 -0.01 0.51 0.00 13 1 0.00 0.01 0.00 0.00 0.03 0.01 0.02 -0.16 -0.04 14 1 0.00 0.01 0.00 0.00 -0.03 0.01 -0.02 -0.16 0.04 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.02 0.01 -0.02 -0.03 0.01 -0.03 -0.08 0.04 -0.09 19 1 0.02 0.01 0.02 -0.03 -0.01 -0.03 0.08 0.04 0.09 49 50 51 A A A Frequencies -- 2761.0104 2761.6546 2770.5863 Red. masses -- 1.0554 1.0757 1.0578 Frc consts -- 4.7403 4.8335 4.7838 IR Inten -- 421.1506 249.4666 21.1286 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 -0.01 0.00 0.00 0.03 0.00 0.00 0.02 0.00 4 6 0.01 -0.01 0.00 -0.04 0.02 -0.02 -0.01 0.01 -0.01 5 6 -0.01 -0.01 0.00 -0.04 -0.02 -0.02 -0.01 -0.01 -0.01 6 6 0.00 -0.01 0.00 0.00 -0.03 0.00 0.00 -0.02 0.00 7 6 0.02 -0.03 0.01 -0.01 0.01 -0.01 0.02 -0.03 0.01 8 6 -0.02 -0.03 -0.01 -0.01 -0.01 -0.01 0.02 0.03 0.01 9 1 0.00 0.15 0.00 -0.01 -0.36 0.00 0.00 -0.20 0.00 10 1 -0.10 0.06 -0.05 0.43 -0.25 0.21 0.16 -0.09 0.08 11 1 0.10 0.06 0.05 0.43 0.25 0.21 0.16 0.09 0.08 12 1 0.00 0.15 0.00 -0.01 0.35 0.00 0.00 0.20 0.00 13 1 -0.07 0.55 0.12 0.03 -0.23 -0.05 -0.06 0.52 0.12 14 1 0.07 0.56 -0.12 0.03 0.22 -0.05 -0.06 -0.52 0.12 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.23 -0.11 0.26 0.11 -0.05 0.12 -0.23 0.11 -0.26 19 1 -0.23 -0.11 -0.26 0.11 0.05 0.12 -0.23 -0.11 -0.26 ------------------- - 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 6 and mass 12.00000 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 16 and mass 31.97207 Atom 16 has atomic number 8 and mass 15.99491 Atom 17 has atomic number 8 and mass 15.99491 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 900.073042574.183602756.94425 X 0.99977 0.00000 0.02126 Y 0.00000 1.00000 -0.00001 Z -0.02126 0.00001 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) 0.09623 0.03365 0.03142 Rotational constants (GHZ): 2.00511 0.70109 0.65462 1 imaginary frequencies ignored. Zero-point vibrational energy 345403.2 (Joules/Mol) 82.55336 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 105.89 111.72 140.86 215.59 237.83 (Kelvin) 327.41 347.17 413.80 526.79 590.22 636.62 646.34 699.69 803.35 1019.00 1049.33 1066.46 1169.74 1180.69 1236.63 1286.71 1358.99 1375.30 1376.46 1404.56 1418.12 1475.01 1509.45 1587.73 1676.20 1716.99 1759.97 1825.55 1877.20 1890.76 1949.20 1988.34 2085.26 2205.09 2360.60 2377.02 2488.09 3882.87 3887.76 3948.05 3954.35 3961.97 3972.47 3973.40 3986.25 Zero-point correction= 0.131557 (Hartree/Particle) Thermal correction to Energy= 0.141999 Thermal correction to Enthalpy= 0.142943 Thermal correction to Gibbs Free Energy= 0.095056 Sum of electronic and zero-point Energies= 0.135559 Sum of electronic and thermal Energies= 0.146001 Sum of electronic and thermal Enthalpies= 0.146945 Sum of electronic and thermal Free Energies= 0.099058 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 89.106 38.334 100.787 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 30.236 Vibrational 87.328 32.373 29.286 Vibration 1 0.599 1.966 4.055 Vibration 2 0.599 1.964 3.949 Vibration 3 0.603 1.951 3.496 Vibration 4 0.618 1.903 2.674 Vibration 5 0.624 1.885 2.488 Vibration 6 0.651 1.799 1.898 Vibration 7 0.658 1.777 1.793 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 0.189405D-43 -43.722608 -100.675026 Total V=0 0.615673D+17 16.789350 38.658907 Vib (Bot) 0.244545D-57 -57.611642 -132.655707 Vib (Bot) 1 0.280085D+01 0.447290 1.029923 Vib (Bot) 2 0.265322D+01 0.423774 0.975775 Vib (Bot) 3 0.209704D+01 0.321607 0.740528 Vib (Bot) 4 0.135330D+01 0.131395 0.302548 Vib (Bot) 5 0.122102D+01 0.086722 0.199685 Vib (Bot) 6 0.866449D+00 -0.062257 -0.143352 Vib (Bot) 7 0.812143D+00 -0.090367 -0.208078 Vib (Bot) 8 0.665771D+00 -0.176675 -0.406809 Vib (Bot) 9 0.498551D+00 -0.302290 -0.696050 Vib (Bot) 10 0.431210D+00 -0.365312 -0.841161 Vib (Bot) 11 0.389921D+00 -0.409024 -0.941812 Vib (Bot) 12 0.381979D+00 -0.417961 -0.962391 Vib (Bot) 13 0.342046D+00 -0.465916 -1.072811 Vib (Bot) 14 0.278800D+00 -0.554707 -1.277260 Vib (V=0) 0.794908D+03 2.900317 6.678226 Vib (V=0) 1 0.334513D+01 0.524413 1.207505 Vib (V=0) 2 0.319992D+01 0.505140 1.163127 Vib (V=0) 3 0.265583D+01 0.424200 0.976756 Vib (V=0) 4 0.194272D+01 0.288409 0.664087 Vib (V=0) 5 0.181943D+01 0.259934 0.598521 Vib (V=0) 6 0.150037D+01 0.176197 0.405710 Vib (V=0) 7 0.145372D+01 0.162480 0.374124 Vib (V=0) 8 0.133262D+01 0.124705 0.287145 Vib (V=0) 9 0.120608D+01 0.081377 0.187378 Vib (V=0) 10 0.116026D+01 0.064555 0.148643 Vib (V=0) 11 0.113406D+01 0.054638 0.125808 Vib (V=0) 12 0.112921D+01 0.052775 0.121520 Vib (V=0) 13 0.110580D+01 0.043677 0.100570 Vib (V=0) 14 0.107248D+01 0.030388 0.069971 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.904730D+06 5.956519 13.715392 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000024972 0.000024251 -0.000012265 2 6 -0.000033605 -0.000026332 -0.000014913 3 6 0.000011716 -0.000002553 0.000012164 4 6 -0.000005474 -0.000013367 -0.000001881 5 6 -0.000004929 0.000013266 -0.000001405 6 6 0.000011189 0.000002037 0.000011124 7 6 0.000048124 0.000002424 -0.000024515 8 6 0.000058588 -0.000002279 -0.000027423 9 1 0.000000136 -0.000000283 -0.000000234 10 1 0.000000478 -0.000000146 -0.000000267 11 1 0.000000430 0.000000133 -0.000000246 12 1 0.000000163 0.000000320 -0.000000164 13 1 -0.000003192 -0.000001120 0.000000717 14 1 -0.000003976 0.000002868 0.000001937 15 16 -0.000037049 0.000003864 0.000030308 16 8 0.000001720 -0.000002144 0.000005486 17 8 -0.000005650 -0.000000589 0.000000330 18 1 -0.000007396 0.000002598 0.000011979 19 1 -0.000006301 -0.000002948 0.000009267 ------------------------------------------------------------------- Cartesian Forces: Max 0.000058588 RMS 0.000015803 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000029086 RMS 0.000006420 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 --- -0.04089 0.00609 0.00667 0.00730 0.00844 Eigenvalues --- 0.00852 0.01084 0.01490 0.01654 0.01702 Eigenvalues --- 0.01806 0.01998 0.02111 0.02234 0.02322 Eigenvalues --- 0.02566 0.02862 0.03017 0.03281 0.03589 Eigenvalues --- 0.03693 0.04566 0.06615 0.07903 0.10307 Eigenvalues --- 0.10511 0.10922 0.11043 0.11050 0.11629 Eigenvalues --- 0.14792 0.14917 0.15920 0.22738 0.23391 Eigenvalues --- 0.25951 0.26188 0.26916 0.27074 0.27523 Eigenvalues --- 0.27988 0.30574 0.35686 0.38931 0.42780 Eigenvalues --- 0.49751 0.52281 0.55787 0.59531 0.63734 Eigenvalues --- 0.70389 Eigenvectors required to have negative eigenvalues: R17 R14 D21 D11 D24 1 -0.52910 -0.52906 0.29152 -0.29151 0.24289 D14 R21 R22 A29 R5 1 -0.24288 -0.11460 -0.11460 0.10807 0.09866 Angle between quadratic step and forces= 118.25 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00012410 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75876 0.00002 0.00000 -0.00006 -0.00006 2.75870 R2 2.75394 0.00001 0.00000 -0.00003 -0.00003 2.75391 R3 2.59696 -0.00002 0.00000 0.00007 0.00007 2.59703 R4 2.75393 0.00001 0.00000 -0.00002 -0.00002 2.75391 R5 2.59698 -0.00003 0.00000 0.00005 0.00005 2.59703 R6 2.56040 -0.00001 0.00000 0.00002 0.00002 2.56041 R7 2.05960 0.00000 0.00000 0.00000 0.00000 2.05960 R8 2.73631 0.00001 0.00000 -0.00001 -0.00001 2.73629 R9 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R10 2.56039 0.00000 0.00000 0.00002 0.00002 2.56041 R11 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R12 2.05960 0.00000 0.00000 0.00000 0.00000 2.05960 R13 2.04847 0.00000 0.00000 0.00000 0.00000 2.04847 R14 4.47556 0.00003 0.00000 -0.00072 -0.00072 4.47484 R15 2.05203 0.00000 0.00000 0.00001 0.00001 2.05203 R16 2.04847 0.00000 0.00000 0.00000 0.00000 2.04847 R17 4.47537 0.00003 0.00000 -0.00053 -0.00053 4.47484 R18 2.05204 0.00000 0.00000 0.00000 0.00000 2.05203 R19 2.69081 0.00001 0.00000 0.00004 0.00004 2.69085 R20 2.69418 0.00001 0.00000 0.00003 0.00003 2.69421 R21 4.68549 0.00000 0.00000 -0.00022 -0.00022 4.68526 R22 4.68550 0.00000 0.00000 -0.00024 -0.00024 4.68526 A1 2.05907 0.00000 0.00000 0.00003 0.00003 2.05910 A2 2.09125 0.00000 0.00000 -0.00011 -0.00011 2.09115 A3 2.11846 0.00000 0.00000 0.00005 0.00005 2.11851 A4 2.05908 0.00000 0.00000 0.00001 0.00001 2.05910 A5 2.09123 0.00000 0.00000 -0.00008 -0.00008 2.09115 A6 2.11847 0.00000 0.00000 0.00004 0.00004 2.11851 A7 2.11906 0.00000 0.00000 -0.00002 -0.00002 2.11904 A8 2.04451 0.00000 0.00000 0.00001 0.00001 2.04453 A9 2.11948 0.00000 0.00000 0.00000 0.00000 2.11949 A10 2.10476 0.00000 0.00000 0.00000 0.00000 2.10477 A11 2.12274 0.00000 0.00000 -0.00001 -0.00001 2.12273 A12 2.05567 0.00000 0.00000 0.00000 0.00000 2.05568 A13 2.10477 0.00000 0.00000 0.00000 0.00000 2.10477 A14 2.05567 0.00000 0.00000 0.00001 0.00001 2.05568 A15 2.12274 0.00000 0.00000 -0.00001 -0.00001 2.12273 A16 2.11906 0.00000 0.00000 -0.00002 -0.00002 2.11904 A17 2.04451 0.00000 0.00000 0.00002 0.00002 2.04453 A18 2.11948 0.00000 0.00000 0.00000 0.00000 2.11949 A19 2.11522 0.00000 0.00000 -0.00002 -0.00002 2.11521 A20 1.59425 0.00001 0.00000 0.00015 0.00015 1.59440 A21 2.16693 0.00001 0.00000 -0.00003 -0.00003 2.16689 A22 1.97805 -0.00001 0.00000 -0.00016 -0.00016 1.97789 A23 1.95094 0.00000 0.00000 -0.00003 -0.00003 1.95092 A24 2.11522 0.00000 0.00000 -0.00001 -0.00001 2.11521 A25 1.59430 0.00001 0.00000 0.00011 0.00011 1.59440 A26 2.16689 0.00001 0.00000 0.00000 0.00000 2.16689 A27 1.97803 -0.00001 0.00000 -0.00015 -0.00015 1.97789 A28 1.95094 0.00000 0.00000 -0.00003 -0.00003 1.95092 A29 1.27891 -0.00001 0.00000 0.00009 0.00009 1.27900 A30 1.98240 0.00000 0.00000 0.00001 0.00001 1.98242 A31 1.86923 0.00000 0.00000 0.00018 0.00018 1.86940 A32 1.18654 -0.00001 0.00000 0.00008 0.00008 1.18662 A33 1.98254 0.00000 0.00000 -0.00013 -0.00013 1.98242 A34 1.86920 0.00000 0.00000 0.00020 0.00020 1.86940 A35 1.18656 -0.00001 0.00000 0.00006 0.00006 1.18662 A36 2.24439 0.00000 0.00000 -0.00020 -0.00020 2.24419 A37 2.43135 0.00000 0.00000 -0.00010 -0.00010 2.43125 A38 2.43120 0.00000 0.00000 0.00006 0.00006 2.43125 A39 1.47346 0.00000 0.00000 0.00020 0.00020 1.47366 A40 1.47347 0.00000 0.00000 0.00019 0.00019 1.47366 A41 0.91240 0.00000 0.00000 0.00003 0.00003 0.91243 D1 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D2 2.96260 0.00000 0.00000 -0.00016 -0.00016 2.96244 D3 -2.96263 0.00000 0.00000 0.00019 0.00019 -2.96244 D4 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D5 0.02535 0.00000 0.00000 0.00000 0.00000 0.02534 D6 -3.13340 0.00000 0.00000 -0.00001 -0.00001 -3.13341 D7 2.98503 0.00000 0.00000 -0.00020 -0.00020 2.98483 D8 -0.17371 0.00000 0.00000 -0.00021 -0.00021 -0.17392 D9 2.86177 0.00000 0.00000 -0.00020 -0.00020 2.86157 D10 0.79332 0.00000 0.00000 -0.00010 -0.00010 0.79322 D11 -0.64244 0.00001 0.00000 -0.00046 -0.00046 -0.64290 D12 -0.09462 0.00000 0.00000 -0.00001 -0.00001 -0.09463 D13 -2.16307 0.00000 0.00000 0.00009 0.00009 -2.16298 D14 2.68436 0.00001 0.00000 -0.00027 -0.00027 2.68408 D15 -0.02533 0.00000 0.00000 -0.00001 -0.00001 -0.02534 D16 3.13341 0.00000 0.00000 0.00000 0.00000 3.13341 D17 -2.98500 0.00000 0.00000 0.00017 0.00017 -2.98483 D18 0.17374 0.00000 0.00000 0.00018 0.00018 0.17392 D19 -2.86180 0.00000 0.00000 0.00023 0.00023 -2.86157 D20 -0.79334 0.00000 0.00000 0.00012 0.00012 -0.79322 D21 0.64255 -0.00001 0.00000 0.00035 0.00035 0.64290 D22 0.09458 0.00000 0.00000 0.00005 0.00005 0.09463 D23 2.16303 0.00000 0.00000 -0.00006 -0.00006 2.16298 D24 -2.68426 -0.00001 0.00000 0.00017 0.00017 -2.68408 D25 0.02600 0.00000 0.00000 0.00000 0.00000 0.02600 D26 -3.12068 0.00000 0.00000 0.00000 0.00000 -3.12068 D27 -3.13348 0.00000 0.00000 0.00000 0.00000 -3.13348 D28 0.00302 0.00000 0.00000 0.00000 0.00000 0.00302 D29 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D30 3.13669 0.00000 0.00000 0.00001 0.00001 3.13670 D31 -3.13670 0.00000 0.00000 0.00000 0.00000 -3.13670 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 -0.02600 0.00000 0.00000 -0.00001 -0.00001 -0.02600 D34 3.13348 0.00000 0.00000 0.00000 0.00000 3.13348 D35 3.12069 0.00000 0.00000 -0.00001 -0.00001 3.12068 D36 -0.00302 0.00000 0.00000 0.00000 0.00000 -0.00302 D37 -0.87976 0.00000 0.00000 0.00002 0.00002 -0.87973 D38 1.02184 0.00000 0.00000 -0.00009 -0.00009 1.02176 D39 -2.68134 0.00000 0.00000 -0.00017 -0.00017 -2.68151 D40 -1.34681 0.00000 0.00000 0.00001 0.00001 -1.34680 D41 -3.06234 0.00000 0.00000 0.00001 0.00001 -3.06233 D42 -1.16075 0.00000 0.00000 -0.00010 -0.00010 -1.16084 D43 1.41925 0.00000 0.00000 -0.00018 -0.00018 1.41907 D44 2.75379 0.00000 0.00000 0.00000 0.00000 2.75379 D45 0.87975 0.00000 0.00000 -0.00002 -0.00002 0.87973 D46 -1.02167 0.00000 0.00000 -0.00009 -0.00009 -1.02176 D47 2.68137 0.00000 0.00000 0.00014 0.00014 2.68151 D48 1.34680 0.00000 0.00000 0.00000 0.00000 1.34680 D49 3.06236 0.00000 0.00000 -0.00002 -0.00002 3.06233 D50 1.16094 0.00000 0.00000 -0.00009 -0.00009 1.16084 D51 -1.41921 0.00000 0.00000 0.00014 0.00014 -1.41907 D52 -2.75379 0.00000 0.00000 0.00000 0.00000 -2.75379 Item Value Threshold Converged? Maximum Force 0.000029 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000422 0.001800 YES RMS Displacement 0.000124 0.001200 YES Predicted change in Energy= 2.406674D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4599 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4573 -DE/DX = 0.0 ! ! R3 R(1,7) 1.3742 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4573 -DE/DX = 0.0 ! ! R5 R(2,8) 1.3743 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3549 -DE/DX = 0.0 ! ! R7 R(3,9) 1.0899 -DE/DX = 0.0 ! ! R8 R(4,5) 1.448 -DE/DX = 0.0 ! ! R9 R(4,10) 1.0895 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3549 -DE/DX = 0.0 ! ! R11 R(5,11) 1.0895 -DE/DX = 0.0 ! ! R12 R(6,12) 1.0899 -DE/DX = 0.0 ! ! R13 R(7,13) 1.084 -DE/DX = 0.0 ! ! R14 R(7,15) 2.3684 -DE/DX = 0.0 ! ! R15 R(7,19) 1.0859 -DE/DX = 0.0 ! ! R16 R(8,14) 1.084 -DE/DX = 0.0 ! ! R17 R(8,15) 2.3683 -DE/DX = 0.0 ! ! R18 R(8,18) 1.0859 -DE/DX = 0.0 ! ! R19 R(15,16) 1.4239 -DE/DX = 0.0 ! ! R20 R(15,17) 1.4257 -DE/DX = 0.0 ! ! R21 R(15,18) 2.4795 -DE/DX = 0.0 ! ! R22 R(15,19) 2.4795 -DE/DX = 0.0 ! ! A1 A(2,1,6) 117.9761 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.8199 -DE/DX = 0.0 ! ! A3 A(6,1,7) 121.379 -DE/DX = 0.0 ! ! A4 A(1,2,3) 117.9768 -DE/DX = 0.0 ! ! A5 A(1,2,8) 119.8186 -DE/DX = 0.0 ! ! A6 A(3,2,8) 121.3795 -DE/DX = 0.0 ! ! A7 A(2,3,4) 121.4133 -DE/DX = 0.0 ! ! A8 A(2,3,9) 117.1419 -DE/DX = 0.0 ! ! A9 A(4,3,9) 121.4374 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.5941 -DE/DX = 0.0 ! ! A11 A(3,4,10) 121.6239 -DE/DX = 0.0 ! ! A12 A(5,4,10) 117.7814 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.5942 -DE/DX = 0.0 ! ! A14 A(4,5,11) 117.7813 -DE/DX = 0.0 ! ! A15 A(6,5,11) 121.6238 -DE/DX = 0.0 ! ! A16 A(1,6,5) 121.4134 -DE/DX = 0.0 ! ! A17 A(1,6,12) 117.1417 -DE/DX = 0.0 ! ! A18 A(5,6,12) 121.4374 -DE/DX = 0.0 ! ! A19 A(1,7,13) 121.1934 -DE/DX = 0.0 ! ! A20 A(1,7,15) 91.3438 -DE/DX = 0.0 ! ! A21 A(1,7,19) 124.1558 -DE/DX = 0.0 ! ! A22 A(13,7,15) 113.3338 -DE/DX = 0.0 ! ! A23 A(13,7,19) 111.7807 -DE/DX = 0.0 ! ! A24 A(2,8,14) 121.193 -DE/DX = 0.0 ! ! A25 A(2,8,15) 91.3465 -DE/DX = 0.0 ! ! A26 A(2,8,18) 124.1537 -DE/DX = 0.0 ! ! A27 A(14,8,15) 113.333 -DE/DX = 0.0 ! ! A28 A(14,8,18) 111.7808 -DE/DX = 0.0 ! ! A29 A(7,15,8) 73.276 -DE/DX = 0.0 ! ! A30 A(7,15,16) 113.5833 -DE/DX = 0.0 ! ! A31 A(7,15,17) 107.0988 -DE/DX = 0.0 ! ! A32 A(7,15,18) 67.9838 -DE/DX = 0.0 ! ! A33 A(8,15,16) 113.5914 -DE/DX = 0.0 ! ! A34 A(8,15,17) 107.0975 -DE/DX = 0.0 ! ! A35 A(8,15,19) 67.985 -DE/DX = 0.0 ! ! A36 A(16,15,17) 128.5939 -DE/DX = 0.0 ! ! A37 A(16,15,18) 139.3062 -DE/DX = 0.0 ! ! A38 A(16,15,19) 139.2973 -DE/DX = 0.0 ! ! A39 A(17,15,18) 84.4228 -DE/DX = 0.0 ! ! A40 A(17,15,19) 84.4236 -DE/DX = 0.0 ! ! A41 A(18,15,19) 52.2766 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.0005 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 169.7445 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -169.7462 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) -0.0012 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 1.4522 -DE/DX = 0.0 ! ! D6 D(2,1,6,12) -179.5305 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) 171.0296 -DE/DX = 0.0 ! ! D8 D(7,1,6,12) -9.953 -DE/DX = 0.0 ! ! D9 D(2,1,7,13) 163.9672 -DE/DX = 0.0 ! ! D10 D(2,1,7,15) 45.454 -DE/DX = 0.0 ! ! D11 D(2,1,7,19) -36.8092 -DE/DX = 0.0 ! ! D12 D(6,1,7,13) -5.4213 -DE/DX = 0.0 ! ! D13 D(6,1,7,15) -123.9345 -DE/DX = 0.0 ! ! D14 D(6,1,7,19) 153.8023 -DE/DX = 0.0 ! ! D15 D(1,2,3,4) -1.4515 -DE/DX = 0.0 ! ! D16 D(1,2,3,9) 179.5311 -DE/DX = 0.0 ! ! D17 D(8,2,3,4) -171.0281 -DE/DX = 0.0 ! ! D18 D(8,2,3,9) 9.9546 -DE/DX = 0.0 ! ! D19 D(1,2,8,14) -163.969 -DE/DX = 0.0 ! ! D20 D(1,2,8,15) -45.4551 -DE/DX = 0.0 ! ! D21 D(1,2,8,18) 36.8156 -DE/DX = 0.0 ! ! D22 D(3,2,8,14) 5.4188 -DE/DX = 0.0 ! ! D23 D(3,2,8,15) 123.9327 -DE/DX = 0.0 ! ! D24 D(3,2,8,18) -153.7966 -DE/DX = 0.0 ! ! D25 D(2,3,4,5) 1.4896 -DE/DX = 0.0 ! ! D26 D(2,3,4,10) -178.802 -DE/DX = 0.0 ! ! D27 D(9,3,4,5) -179.5353 -DE/DX = 0.0 ! ! D28 D(9,3,4,10) 0.1731 -DE/DX = 0.0 ! ! D29 D(3,4,5,6) -0.0003 -DE/DX = 0.0 ! ! D30 D(3,4,5,11) 179.719 -DE/DX = 0.0 ! ! D31 D(10,4,5,6) -179.7196 -DE/DX = 0.0 ! ! D32 D(10,4,5,11) -0.0003 -DE/DX = 0.0 ! ! D33 D(4,5,6,1) -1.4895 -DE/DX = 0.0 ! ! D34 D(4,5,6,12) 179.5354 -DE/DX = 0.0 ! ! D35 D(11,5,6,1) 178.8021 -DE/DX = 0.0 ! ! D36 D(11,5,6,12) -0.173 -DE/DX = 0.0 ! ! D37 D(1,7,15,8) -50.4063 -DE/DX = 0.0 ! ! D38 D(1,7,15,16) 58.5472 -DE/DX = 0.0 ! ! D39 D(1,7,15,17) -153.6297 -DE/DX = 0.0 ! ! D40 D(1,7,15,18) -77.1663 -DE/DX = 0.0 ! ! D41 D(13,7,15,8) -175.4594 -DE/DX = 0.0 ! ! D42 D(13,7,15,16) -66.5059 -DE/DX = 0.0 ! ! D43 D(13,7,15,17) 81.3171 -DE/DX = 0.0 ! ! D44 D(13,7,15,18) 157.7806 -DE/DX = 0.0 ! ! D45 D(2,8,15,7) 50.4061 -DE/DX = 0.0 ! ! D46 D(2,8,15,16) -58.5371 -DE/DX = 0.0 ! ! D47 D(2,8,15,17) 153.6312 -DE/DX = 0.0 ! ! D48 D(2,8,15,19) 77.1657 -DE/DX = 0.0 ! ! D49 D(14,8,15,7) 175.46 -DE/DX = 0.0 ! ! D50 D(14,8,15,16) 66.5168 -DE/DX = 0.0 ! ! D51 D(14,8,15,17) -81.3149 -DE/DX = 0.0 ! ! 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File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Oct 19 15:02:38 2017.