Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 11712. 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 02-Nov-2017 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\ja1915\ChelatropicTSOptPM6.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcall,ts,noeigen) freq pm6 geom=connectivity integral=grid=ul trafine ---------------------------------------------------------------------- 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=1,25=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=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=1/3(3); 2/9=110/2; 7/8=1,9=1,25=1,44=-1/16; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,135=20,140=1/1,2,3; 4/5=5,16=3,35=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=1/2; 7/10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=1/3(-8); 2/9=110/2; 6/7=2,8=2,9=2,10=2,18=1,19=2,28=1/1; 7/8=1,9=1,25=1,44=-1/16; 99//99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.80549 1.41313 -0.03744 C -0.65453 0.74867 -0.64646 C -0.64559 -0.7195 -0.66972 C -1.78586 -1.41759 -0.0795 C -2.83159 -0.74287 0.44952 C -2.8418 0.70864 0.47067 H -1.79636 2.50302 -0.0241 H -1.76132 -2.50719 -0.09772 H -3.6903 -1.26021 0.87638 H -3.70794 1.20113 0.91168 C 0.46185 1.44821 -1.00214 H 1.19508 1.11869 -1.73126 H 0.56212 2.5055 -0.78452 C 0.48091 -1.39209 -1.04823 H 1.20098 -1.03198 -1.77681 S 1.81018 -0.00571 0.39085 H 0.59537 -2.45462 -0.86495 O 1.40507 -0.0409 1.75373 O 3.11643 0.00808 -0.17654 Add virtual bond connecting atoms S16 and C11 Dist= 4.58D+00. Add virtual bond connecting atoms S16 and H12 Dist= 4.68D+00. Add virtual bond connecting atoms S16 and C14 Dist= 4.54D+00. Add virtual bond connecting atoms S16 and H15 Dist= 4.68D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4619 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3522 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.09 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4684 calculate D2E/DX2 analytically ! ! R5 R(2,11) 1.3646 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4615 calculate D2E/DX2 analytically ! ! R7 R(3,14) 1.3655 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.3523 calculate D2E/DX2 analytically ! ! R9 R(4,8) 1.09 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.4517 calculate D2E/DX2 analytically ! ! R11 R(5,9) 1.0896 calculate D2E/DX2 analytically ! ! R12 R(6,10) 1.0896 calculate D2E/DX2 analytically ! ! R13 R(11,12) 1.0853 calculate D2E/DX2 analytically ! ! R14 R(11,13) 1.0841 calculate D2E/DX2 analytically ! ! R15 R(11,16) 2.4233 calculate D2E/DX2 analytically ! ! R16 R(12,16) 2.4791 calculate D2E/DX2 analytically ! ! R17 R(14,15) 1.0858 calculate D2E/DX2 analytically ! ! R18 R(14,16) 2.4 calculate D2E/DX2 analytically ! ! R19 R(14,17) 1.0843 calculate D2E/DX2 analytically ! ! R20 R(15,16) 2.4745 calculate D2E/DX2 analytically ! ! R21 R(16,18) 1.4222 calculate D2E/DX2 analytically ! ! R22 R(16,19) 1.4242 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 121.5421 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 116.9349 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 121.5178 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 117.7653 calculate D2E/DX2 analytically ! ! A5 A(1,2,11) 121.3104 calculate D2E/DX2 analytically ! ! A6 A(3,2,11) 120.2283 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 117.8039 calculate D2E/DX2 analytically ! ! A8 A(2,3,14) 120.1256 calculate D2E/DX2 analytically ! ! A9 A(4,3,14) 121.3534 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 121.5344 calculate D2E/DX2 analytically ! ! A11 A(3,4,8) 116.9469 calculate D2E/DX2 analytically ! ! A12 A(5,4,8) 121.5134 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 120.6655 calculate D2E/DX2 analytically ! ! A14 A(4,5,9) 121.7225 calculate D2E/DX2 analytically ! ! A15 A(6,5,9) 117.6117 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 120.6682 calculate D2E/DX2 analytically ! ! A17 A(1,6,10) 121.7233 calculate D2E/DX2 analytically ! ! A18 A(5,6,10) 117.6081 calculate D2E/DX2 analytically ! ! A19 A(2,11,12) 124.9023 calculate D2E/DX2 analytically ! ! A20 A(2,11,13) 121.5536 calculate D2E/DX2 analytically ! ! A21 A(2,11,16) 89.8736 calculate D2E/DX2 analytically ! ! A22 A(12,11,13) 111.6227 calculate D2E/DX2 analytically ! ! A23 A(13,11,16) 114.7262 calculate D2E/DX2 analytically ! ! A24 A(3,14,15) 124.7301 calculate D2E/DX2 analytically ! ! A25 A(3,14,16) 90.3539 calculate D2E/DX2 analytically ! ! A26 A(3,14,17) 121.5271 calculate D2E/DX2 analytically ! ! A27 A(15,14,17) 111.6182 calculate D2E/DX2 analytically ! ! A28 A(16,14,17) 113.9693 calculate D2E/DX2 analytically ! ! A29 A(11,16,14) 72.1652 calculate D2E/DX2 analytically ! ! A30 A(11,16,15) 66.9392 calculate D2E/DX2 analytically ! ! A31 A(11,16,18) 114.0289 calculate D2E/DX2 analytically ! ! A32 A(11,16,19) 105.9919 calculate D2E/DX2 analytically ! ! A33 A(12,16,14) 67.1266 calculate D2E/DX2 analytically ! ! A34 A(12,16,15) 51.4766 calculate D2E/DX2 analytically ! ! A35 A(12,16,18) 139.5358 calculate D2E/DX2 analytically ! ! A36 A(12,16,19) 83.2321 calculate D2E/DX2 analytically ! ! A37 A(14,16,18) 113.7367 calculate D2E/DX2 analytically ! ! A38 A(14,16,19) 105.9437 calculate D2E/DX2 analytically ! ! A39 A(15,16,18) 139.3802 calculate D2E/DX2 analytically ! ! A40 A(15,16,19) 83.1555 calculate D2E/DX2 analytically ! ! A41 A(18,16,19) 130.0342 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -1.0461 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,11) -171.5047 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 179.7758 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,11) 9.3173 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 1.1806 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,10) -179.0614 calculate D2E/DX2 analytically ! ! D7 D(7,1,6,5) -179.6789 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,10) 0.0791 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) -0.1594 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,14) -170.5893 calculate D2E/DX2 analytically ! ! D11 D(11,2,3,4) 170.4068 calculate D2E/DX2 analytically ! ! D12 D(11,2,3,14) -0.0231 calculate D2E/DX2 analytically ! ! D13 D(1,2,11,12) -158.6177 calculate D2E/DX2 analytically ! ! D14 D(1,2,11,13) 4.2636 calculate D2E/DX2 analytically ! ! D15 D(1,2,11,16) 123.5714 calculate D2E/DX2 analytically ! ! D16 D(3,2,11,12) 31.1561 calculate D2E/DX2 analytically ! ! D17 D(3,2,11,13) -165.9627 calculate D2E/DX2 analytically ! ! D18 D(3,2,11,16) -46.6548 calculate D2E/DX2 analytically ! ! D19 D(2,3,4,5) 1.2723 calculate D2E/DX2 analytically ! ! D20 D(2,3,4,8) -179.5587 calculate D2E/DX2 analytically ! ! D21 D(14,3,4,5) 171.5783 calculate D2E/DX2 analytically ! ! D22 D(14,3,4,8) -9.2527 calculate D2E/DX2 analytically ! ! D23 D(2,3,14,15) -31.9924 calculate D2E/DX2 analytically ! ! D24 D(2,3,14,16) 47.2766 calculate D2E/DX2 analytically ! ! D25 D(2,3,14,17) 165.9877 calculate D2E/DX2 analytically ! ! D26 D(4,3,14,15) 157.9237 calculate D2E/DX2 analytically ! ! D27 D(4,3,14,16) -122.8072 calculate D2E/DX2 analytically ! ! D28 D(4,3,14,17) -4.0961 calculate D2E/DX2 analytically ! ! D29 D(3,4,5,6) -1.2039 calculate D2E/DX2 analytically ! ! D30 D(3,4,5,9) 179.0347 calculate D2E/DX2 analytically ! ! D31 D(8,4,5,6) 179.665 calculate D2E/DX2 analytically ! ! D32 D(8,4,5,9) -0.0964 calculate D2E/DX2 analytically ! ! D33 D(4,5,6,1) -0.0419 calculate D2E/DX2 analytically ! ! D34 D(4,5,6,10) -179.8096 calculate D2E/DX2 analytically ! ! D35 D(9,5,6,1) 179.729 calculate D2E/DX2 analytically ! ! D36 D(9,5,6,10) -0.0386 calculate D2E/DX2 analytically ! ! D37 D(2,11,16,14) 51.4211 calculate D2E/DX2 analytically ! ! D38 D(2,11,16,15) 78.3019 calculate D2E/DX2 analytically ! ! D39 D(2,11,16,18) -57.2138 calculate D2E/DX2 analytically ! ! D40 D(2,11,16,19) 153.4246 calculate D2E/DX2 analytically ! ! D41 D(13,11,16,14) 176.5279 calculate D2E/DX2 analytically ! ! D42 D(13,11,16,15) -156.5913 calculate D2E/DX2 analytically ! ! D43 D(13,11,16,18) 67.893 calculate D2E/DX2 analytically ! ! D44 D(13,11,16,19) -81.4687 calculate D2E/DX2 analytically ! ! D45 D(3,14,16,11) -51.4449 calculate D2E/DX2 analytically ! ! D46 D(3,14,16,12) -78.2002 calculate D2E/DX2 analytically ! ! D47 D(3,14,16,18) 57.5695 calculate D2E/DX2 analytically ! ! D48 D(3,14,16,19) -153.5129 calculate D2E/DX2 analytically ! ! D49 D(17,14,16,11) -176.545 calculate D2E/DX2 analytically ! ! D50 D(17,14,16,12) 156.6996 calculate D2E/DX2 analytically ! ! D51 D(17,14,16,18) -67.5306 calculate D2E/DX2 analytically ! ! D52 D(17,14,16,19) 81.3869 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 -1.805490 1.413132 -0.037441 2 6 0 -0.654528 0.748669 -0.646456 3 6 0 -0.645590 -0.719498 -0.669724 4 6 0 -1.785857 -1.417592 -0.079498 5 6 0 -2.831589 -0.742874 0.449517 6 6 0 -2.841803 0.708637 0.470668 7 1 0 -1.796363 2.503022 -0.024104 8 1 0 -1.761322 -2.507190 -0.097716 9 1 0 -3.690300 -1.260208 0.876383 10 1 0 -3.707944 1.201128 0.911683 11 6 0 0.461849 1.448211 -1.002140 12 1 0 1.195079 1.118692 -1.731255 13 1 0 0.562120 2.505504 -0.784515 14 6 0 0.480912 -1.392094 -1.048234 15 1 0 1.200979 -1.031979 -1.776808 16 16 0 1.810184 -0.005709 0.390854 17 1 0 0.595370 -2.454618 -0.864949 18 8 0 1.405072 -0.040897 1.753725 19 8 0 3.116431 0.008077 -0.176542 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461891 0.000000 3 C 2.508637 1.468379 0.000000 4 C 2.831104 2.508791 1.461476 0.000000 5 C 2.436877 2.857525 2.455980 1.352278 0.000000 6 C 1.352195 2.456367 2.857169 2.436915 1.451701 7 H 1.090010 2.183773 3.482203 3.921019 3.439746 8 H 3.921034 3.482345 2.183551 1.090026 2.134888 9 H 3.396223 3.945952 3.457322 2.136675 1.089603 10 H 2.136613 3.457725 3.945588 3.396256 2.181912 11 C 2.464285 1.364613 2.456804 3.757163 4.213656 12 H 3.458195 2.175949 2.809600 4.248178 4.943202 13 H 2.712374 2.141439 3.445632 4.626092 4.857165 14 C 3.757476 2.456322 1.365526 2.465226 3.692886 15 H 4.247684 2.809147 2.175568 3.456985 4.615377 16 S 3.907639 2.778471 2.768600 3.891806 4.700310 17 H 4.626920 3.445436 2.142134 2.713411 4.049930 18 O 3.953503 3.259791 3.246355 3.929125 4.488098 19 O 5.120433 3.871618 3.863340 5.106308 6.027837 6 7 8 9 10 6 C 0.000000 7 H 2.134845 0.000000 8 H 3.439774 5.010875 0.000000 9 H 2.181949 4.308106 2.494953 0.000000 10 H 1.089606 2.494948 4.308114 2.461652 0.000000 11 C 3.691917 2.677443 4.626626 5.301389 4.594665 12 H 4.616603 3.712069 4.955379 6.027095 5.570597 13 H 4.048569 2.478038 5.567511 5.917960 4.776184 14 C 4.214329 4.626743 2.678533 4.595710 5.302131 15 H 4.942163 4.955024 3.710906 5.569212 6.025967 16 S 4.707191 4.412834 4.387683 5.662582 5.672518 17 H 4.858417 5.568267 2.478993 4.777637 5.919410 18 O 4.499331 4.458855 4.420010 5.312181 5.328658 19 O 6.034088 5.512126 5.488648 7.003484 7.012824 11 12 13 14 15 11 C 0.000000 12 H 1.085273 0.000000 13 H 1.084105 1.794492 0.000000 14 C 2.840743 2.698258 3.907354 0.000000 15 H 2.701438 2.151161 3.729152 1.085817 0.000000 16 S 2.423288 2.479108 3.040616 2.400000 2.474494 17 H 3.907521 3.725410 4.960886 1.084275 1.795035 18 O 3.271376 3.678835 3.692883 3.245116 3.672678 19 O 3.130879 2.709648 3.623710 3.109065 2.703983 16 17 18 19 16 S 0.000000 17 H 3.008317 0.000000 18 O 1.422242 3.652276 0.000000 19 O 1.424222 3.590894 2.580132 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.805490 1.413132 -0.037441 2 6 0 -0.654528 0.748669 -0.646456 3 6 0 -0.645590 -0.719498 -0.669724 4 6 0 -1.785857 -1.417592 -0.079498 5 6 0 -2.831589 -0.742874 0.449517 6 6 0 -2.841803 0.708637 0.470668 7 1 0 -1.796363 2.503022 -0.024104 8 1 0 -1.761322 -2.507190 -0.097716 9 1 0 -3.690300 -1.260208 0.876383 10 1 0 -3.707944 1.201128 0.911683 11 6 0 0.461849 1.448211 -1.002140 12 1 0 1.195079 1.118692 -1.731255 13 1 0 0.562120 2.505504 -0.784515 14 6 0 0.480912 -1.392094 -1.048234 15 1 0 1.200979 -1.031979 -1.776808 16 16 0 1.810184 -0.005709 0.390854 17 1 0 0.595370 -2.454618 -0.864949 18 8 0 1.405072 -0.040897 1.753725 19 8 0 3.116431 0.008077 -0.176542 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9678482 0.7024951 0.6583052 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 337.4651264336 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) = 0.345270460127E-02 A.U. after 21 cycles NFock= 20 Conv=0.65D-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 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=3.19D-01 Max=4.02D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=7.67D-02 Max=8.36D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=2.31D-02 Max=1.47D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=6.26D-03 Max=5.57D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.13D-03 Max=9.44D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=2.49D-04 Max=2.56D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=9.76D-05 Max=7.64D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=2.48D-05 Max=2.17D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 59 RMS=5.11D-06 Max=3.39D-05 NDo= 60 LinEq1: Iter= 9 NonCon= 44 RMS=1.41D-06 Max=1.58D-05 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=3.36D-07 Max=2.07D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=7.75D-08 Max=5.78D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 1 RMS=1.33D-08 Max=9.89D-08 NDo= 60 LinEq1: Iter= 13 NonCon= 0 RMS=2.15D-09 Max=1.49D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 13 iterations. Isotropic polarizability for W= 0.000000 106.38 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.17769 -1.10869 -1.09333 -1.03209 -0.99906 Alpha occ. eigenvalues -- -0.91202 -0.85728 -0.78166 -0.73624 -0.73052 Alpha occ. eigenvalues -- -0.64135 -0.62071 -0.60278 -0.55258 -0.55197 Alpha occ. eigenvalues -- -0.54185 -0.53782 -0.53224 -0.52034 -0.51026 Alpha occ. eigenvalues -- -0.48262 -0.46630 -0.44247 -0.43327 -0.43022 Alpha occ. eigenvalues -- -0.41470 -0.40203 -0.33102 -0.32929 Alpha virt. eigenvalues -- -0.05213 -0.01484 0.01795 0.02740 0.04242 Alpha virt. eigenvalues -- 0.08161 0.10412 0.12892 0.13300 0.14584 Alpha virt. eigenvalues -- 0.15826 0.17124 0.17765 0.18409 0.19723 Alpha virt. eigenvalues -- 0.19777 0.20280 0.20418 0.20849 0.21371 Alpha virt. eigenvalues -- 0.21488 0.21490 0.22106 0.29385 0.29873 Alpha virt. eigenvalues -- 0.30506 0.30894 0.34240 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.173555 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.943024 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.941979 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.174073 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.123675 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.124465 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.844169 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.844052 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.849613 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.849575 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.402803 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.823841 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.834522 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.405385 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.823229 0.000000 0.000000 0.000000 16 S 0.000000 0.000000 0.000000 4.722375 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.834234 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.628242 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 C 0.000000 15 H 0.000000 16 S 0.000000 17 H 0.000000 18 O 0.000000 19 O 6.657189 Mulliken charges: 1 1 C -0.173555 2 C 0.056976 3 C 0.058021 4 C -0.174073 5 C -0.123675 6 C -0.124465 7 H 0.155831 8 H 0.155948 9 H 0.150387 10 H 0.150425 11 C -0.402803 12 H 0.176159 13 H 0.165478 14 C -0.405385 15 H 0.176771 16 S 1.277625 17 H 0.165766 18 O -0.628242 19 O -0.657189 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.017724 2 C 0.056976 3 C 0.058021 4 C -0.018125 5 C 0.026712 6 C 0.025960 11 C -0.061166 14 C -0.062848 16 S 1.277625 18 O -0.628242 19 O -0.657189 APT charges: 1 1 C -0.183026 2 C -0.036941 3 C -0.038503 4 C -0.184246 5 C -0.149849 6 C -0.150629 7 H 0.179313 8 H 0.179030 9 H 0.189309 10 H 0.189218 11 C -0.338516 12 H 0.137624 13 H 0.224252 14 C -0.344711 15 H 0.138946 16 S 1.619862 17 H 0.224930 18 O -0.757944 19 O -0.898132 Sum of APT charges = -0.00002 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.003714 2 C -0.036941 3 C -0.038503 4 C -0.005217 5 C 0.039460 6 C 0.038589 11 C 0.023359 14 C 0.019165 16 S 1.619862 18 O -0.757944 19 O -0.898132 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.2756 Y= 0.0530 Z= -1.9021 Tot= 3.7882 N-N= 3.374651264336D+02 E-N=-6.030430190096D+02 KE=-3.433550656232D+01 Exact polarizability: 152.341 0.006 106.326 -25.234 -0.084 60.468 Approx polarizability: 124.156 0.741 79.493 -32.136 -0.160 56.425 Calling FoFJK, ICntrl= 100127 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 0.000115677 0.000016572 -0.000004952 2 6 -0.000098777 0.000020485 -0.000049059 3 6 0.000030200 -0.000048943 -0.000073542 4 6 0.000121406 -0.000025488 -0.000020370 5 6 -0.000058292 0.000071273 0.000031613 6 6 -0.000057611 -0.000067732 0.000025760 7 1 0.000000337 -0.000000740 0.000000757 8 1 0.000000604 0.000001730 -0.000002147 9 1 -0.000004495 0.000000823 -0.000004262 10 1 -0.000003928 -0.000001119 -0.000004282 11 6 -0.003134581 0.003496988 -0.003214558 12 1 -0.000017347 -0.000046059 0.000013318 13 1 0.000002663 0.000007000 -0.000012511 14 6 -0.003533224 -0.003677964 -0.003691697 15 1 0.000008117 0.000043155 0.000037867 16 16 0.006635029 0.000230914 0.007025471 17 1 -0.000011983 -0.000001314 -0.000003952 18 8 0.000020569 -0.000011618 -0.000076244 19 8 -0.000014365 -0.000007962 0.000022790 ------------------------------------------------------------------- Cartesian Forces: Max 0.007025471 RMS 0.001704196 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004581147 RMS 0.000675657 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 --- -0.01970 0.00491 0.00572 0.00683 0.00815 Eigenvalues --- 0.00856 0.01050 0.01316 0.01493 0.01590 Eigenvalues --- 0.01708 0.01957 0.02007 0.02224 0.02299 Eigenvalues --- 0.02548 0.02864 0.03011 0.03170 0.03484 Eigenvalues --- 0.03534 0.04206 0.06496 0.07905 0.10136 Eigenvalues --- 0.10360 0.10913 0.11041 0.11055 0.11418 Eigenvalues --- 0.14741 0.14836 0.15975 0.22859 0.23487 Eigenvalues --- 0.25889 0.26181 0.26999 0.27109 0.27498 Eigenvalues --- 0.27972 0.30194 0.36891 0.38572 0.42212 Eigenvalues --- 0.49966 0.52601 0.57672 0.61878 0.64567 Eigenvalues --- 0.70888 Eigenvectors required to have negative eigenvalues: R15 R18 D23 D16 D26 1 0.51274 0.51082 0.30867 -0.30575 0.24367 D13 R16 R20 A29 A41 1 -0.24220 0.13301 0.13145 -0.10298 0.08671 RFO step: Lambda0=1.746015706D-03 Lambda=-4.11618437D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02978971 RMS(Int)= 0.00103899 Iteration 2 RMS(Cart)= 0.00093017 RMS(Int)= 0.00034885 Iteration 3 RMS(Cart)= 0.00000153 RMS(Int)= 0.00034885 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00034885 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76257 -0.00007 0.00000 -0.00917 -0.00922 2.75335 R2 2.55528 0.00010 0.00000 0.00533 0.00540 2.56068 R3 2.05982 0.00000 0.00000 -0.00025 -0.00025 2.05957 R4 2.77483 0.00081 0.00000 -0.01787 -0.01824 2.75659 R5 2.57874 0.00046 0.00000 0.01936 0.01933 2.59808 R6 2.76179 -0.00008 0.00000 -0.00863 -0.00869 2.75310 R7 2.58047 0.00034 0.00000 0.01819 0.01797 2.59844 R8 2.55544 0.00011 0.00000 0.00523 0.00528 2.56072 R9 2.05985 0.00000 0.00000 -0.00028 -0.00028 2.05957 R10 2.74332 0.00002 0.00000 -0.00732 -0.00720 2.73612 R11 2.05905 0.00000 0.00000 -0.00013 -0.00013 2.05892 R12 2.05906 0.00000 0.00000 -0.00011 -0.00011 2.05895 R13 2.05087 -0.00005 0.00000 0.00102 0.00138 2.05225 R14 2.04866 0.00000 0.00000 0.00011 0.00011 2.04878 R15 4.57935 0.00416 0.00000 -0.13329 -0.13367 4.44568 R16 4.68484 0.00105 0.00000 -0.01170 -0.01137 4.67347 R17 2.05190 -0.00007 0.00000 0.00032 0.00046 2.05236 R18 4.53534 0.00458 0.00000 -0.09200 -0.09219 4.44315 R19 2.04898 0.00000 0.00000 -0.00002 -0.00002 2.04896 R20 4.67612 0.00115 0.00000 -0.00458 -0.00431 4.67181 R21 2.68765 -0.00008 0.00000 0.00492 0.00492 2.69257 R22 2.69139 -0.00002 0.00000 0.00423 0.00423 2.69562 A1 2.12131 -0.00001 0.00000 -0.00259 -0.00275 2.11856 A2 2.04090 0.00001 0.00000 0.00389 0.00396 2.04486 A3 2.12089 0.00000 0.00000 -0.00135 -0.00127 2.11961 A4 2.05539 -0.00006 0.00000 0.00398 0.00408 2.05947 A5 2.11727 0.00000 0.00000 0.00183 0.00240 2.11967 A6 2.09838 0.00009 0.00000 -0.00920 -0.01008 2.08830 A7 2.05607 -0.00006 0.00000 0.00355 0.00374 2.05980 A8 2.09659 0.00011 0.00000 -0.00788 -0.00895 2.08764 A9 2.11802 -0.00002 0.00000 0.00119 0.00190 2.11992 A10 2.12117 -0.00001 0.00000 -0.00248 -0.00266 2.11851 A11 2.04111 0.00000 0.00000 0.00374 0.00383 2.04494 A12 2.12081 0.00001 0.00000 -0.00131 -0.00122 2.11959 A13 2.10601 0.00007 0.00000 -0.00134 -0.00134 2.10467 A14 2.12446 -0.00003 0.00000 -0.00181 -0.00181 2.12265 A15 2.05271 -0.00004 0.00000 0.00315 0.00315 2.05586 A16 2.10606 0.00007 0.00000 -0.00132 -0.00131 2.10475 A17 2.12447 -0.00003 0.00000 -0.00186 -0.00187 2.12261 A18 2.05265 -0.00004 0.00000 0.00318 0.00317 2.05582 A19 2.17996 0.00002 0.00000 -0.01171 -0.01316 2.16679 A20 2.12151 0.00013 0.00000 -0.00745 -0.00744 2.11407 A21 1.56859 0.00083 0.00000 0.03260 0.03308 1.60167 A22 1.94818 0.00003 0.00000 0.00207 0.00128 1.94946 A23 2.00235 -0.00028 0.00000 -0.03168 -0.03187 1.97048 A24 2.17695 0.00008 0.00000 -0.00977 -0.01086 2.16609 A25 1.57697 0.00078 0.00000 0.02555 0.02586 1.60284 A26 2.12105 0.00012 0.00000 -0.00744 -0.00736 2.11369 A27 1.94811 0.00002 0.00000 0.00194 0.00132 1.94943 A28 1.98914 -0.00019 0.00000 -0.01686 -0.01707 1.97207 A29 1.25952 -0.00095 0.00000 0.02602 0.02540 1.28492 A30 1.16831 -0.00052 0.00000 0.02470 0.02473 1.19304 A31 1.99018 0.00005 0.00000 -0.01328 -0.01314 1.97704 A32 1.84991 0.00024 0.00000 0.02885 0.02843 1.87834 A33 1.17158 -0.00054 0.00000 0.02118 0.02170 1.19328 A34 0.89844 -0.00010 0.00000 0.01869 0.01993 0.91837 A35 2.43536 -0.00019 0.00000 -0.00735 -0.00789 2.42747 A36 1.45267 0.00031 0.00000 0.02945 0.02937 1.48204 A37 1.98508 0.00004 0.00000 -0.00568 -0.00546 1.97962 A38 1.84907 0.00024 0.00000 0.02998 0.02958 1.87865 A39 2.43264 -0.00022 0.00000 -0.00211 -0.00226 2.43038 A40 1.45134 0.00032 0.00000 0.03100 0.03084 1.48218 A41 2.26952 -0.00005 0.00000 -0.03370 -0.03377 2.23576 D1 -0.01826 0.00006 0.00000 -0.00876 -0.00878 -0.02704 D2 -2.99332 -0.00017 0.00000 0.01514 0.01519 -2.97813 D3 3.13768 0.00007 0.00000 -0.00505 -0.00507 3.13261 D4 0.16262 -0.00016 0.00000 0.01885 0.01890 0.18152 D5 0.02061 -0.00006 0.00000 0.00629 0.00629 0.02690 D6 -3.12521 -0.00002 0.00000 0.00547 0.00547 -3.11974 D7 -3.13599 -0.00007 0.00000 0.00245 0.00247 -3.13352 D8 0.00138 -0.00002 0.00000 0.00163 0.00164 0.00302 D9 -0.00278 0.00000 0.00000 0.00399 0.00400 0.00121 D10 -2.97734 -0.00021 0.00000 0.02462 0.02435 -2.95299 D11 2.97416 0.00022 0.00000 -0.01856 -0.01832 2.95584 D12 -0.00040 0.00001 0.00000 0.00207 0.00204 0.00164 D13 -2.76840 -0.00083 0.00000 0.09818 0.09778 -2.67062 D14 0.07441 -0.00003 0.00000 0.02408 0.02411 0.09852 D15 2.15673 0.00026 0.00000 0.00572 0.00579 2.16252 D16 0.54378 -0.00105 0.00000 0.12139 0.12078 0.66456 D17 -2.89660 -0.00026 0.00000 0.04729 0.04711 -2.84948 D18 -0.81428 0.00003 0.00000 0.02893 0.02879 -0.78549 D19 0.02221 -0.00006 0.00000 0.00313 0.00316 0.02536 D20 -3.13389 -0.00007 0.00000 -0.00028 -0.00026 -3.13415 D21 2.99461 0.00016 0.00000 -0.01868 -0.01869 2.97592 D22 -0.16149 0.00016 0.00000 -0.02209 -0.02211 -0.18360 D23 -0.55837 0.00115 0.00000 -0.10929 -0.10881 -0.66718 D24 0.82513 -0.00015 0.00000 -0.04139 -0.04109 0.78404 D25 2.89703 0.00021 0.00000 -0.04659 -0.04637 2.85066 D26 2.75629 0.00094 0.00000 -0.08810 -0.08786 2.66843 D27 -2.14339 -0.00036 0.00000 -0.02020 -0.02014 -2.16353 D28 -0.07149 0.00000 0.00000 -0.02540 -0.02543 -0.09692 D29 -0.02101 0.00006 0.00000 -0.00583 -0.00583 -0.02684 D30 3.12474 0.00001 0.00000 -0.00490 -0.00491 3.11983 D31 3.13575 0.00007 0.00000 -0.00230 -0.00231 3.13344 D32 -0.00168 0.00002 0.00000 -0.00138 -0.00139 -0.00307 D33 -0.00073 0.00000 0.00000 0.00114 0.00113 0.00040 D34 -3.13827 -0.00005 0.00000 0.00194 0.00194 -3.13633 D35 3.13686 0.00005 0.00000 0.00024 0.00023 3.13710 D36 -0.00067 0.00000 0.00000 0.00104 0.00104 0.00037 D37 0.89747 -0.00063 0.00000 -0.02278 -0.02282 0.87464 D38 1.36663 -0.00068 0.00000 -0.02368 -0.02375 1.34288 D39 -0.99857 -0.00032 0.00000 -0.02840 -0.02819 -1.02676 D40 2.67776 -0.00064 0.00000 0.00754 0.00801 2.68577 D41 3.08099 -0.00010 0.00000 -0.02319 -0.02357 3.05742 D42 -2.73303 -0.00015 0.00000 -0.02409 -0.02450 -2.75753 D43 1.18496 0.00020 0.00000 -0.02881 -0.02894 1.15602 D44 -1.42190 -0.00012 0.00000 0.00712 0.00726 -1.41464 D45 -0.89788 0.00060 0.00000 0.02336 0.02358 -0.87430 D46 -1.36485 0.00064 0.00000 0.02200 0.02252 -1.34233 D47 1.00478 0.00032 0.00000 0.01893 0.01907 1.02385 D48 -2.67931 0.00062 0.00000 -0.00540 -0.00571 -2.68502 D49 -3.08129 0.00010 0.00000 0.02325 0.02350 -3.05779 D50 2.73492 0.00013 0.00000 0.02188 0.02243 2.75736 D51 -1.17863 -0.00019 0.00000 0.01881 0.01898 -1.15965 D52 1.42047 0.00011 0.00000 -0.00552 -0.00580 1.41467 Item Value Threshold Converged? Maximum Force 0.004581 0.000450 NO RMS Force 0.000676 0.000300 NO Maximum Displacement 0.141808 0.001800 NO RMS Displacement 0.029792 0.001200 NO Predicted change in Energy= 7.343054D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.805511 1.409091 -0.034378 2 6 0 -0.660605 0.740542 -0.638622 3 6 0 -0.654231 -0.717947 -0.664108 4 6 0 -1.793570 -1.417518 -0.085316 5 6 0 -2.845862 -0.741656 0.436335 6 6 0 -2.851840 0.705985 0.462620 7 1 0 -1.792146 2.498712 -0.014928 8 1 0 -1.771116 -2.506980 -0.105385 9 1 0 -3.708823 -1.260864 0.852033 10 1 0 -3.718868 1.202582 0.897094 11 6 0 0.480779 1.431581 -0.970132 12 1 0 1.165421 1.135035 -1.759262 13 1 0 0.598424 2.477350 -0.709473 14 6 0 0.494245 -1.386317 -1.017677 15 1 0 1.175606 -1.056470 -1.796444 16 16 0 1.813236 0.005292 0.343166 17 1 0 0.620517 -2.439815 -0.794456 18 8 0 1.430703 -0.017147 1.715518 19 8 0 3.130849 0.020957 -0.203138 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.457011 0.000000 3 C 2.499260 1.458726 0.000000 4 C 2.827094 2.499396 1.456877 0.000000 5 C 2.435080 2.850928 2.452505 1.355075 0.000000 6 C 1.355053 2.452639 2.850716 2.435043 1.447892 7 H 1.089877 2.181867 3.473209 3.916863 3.437142 8 H 3.916866 3.473323 2.181798 1.089878 2.136564 9 H 3.396613 3.939456 3.453110 2.138073 1.089534 10 H 2.138041 3.453242 3.939262 3.396591 2.180482 11 C 2.470479 1.374842 2.449974 3.751390 4.215168 12 H 3.446269 2.178492 2.818518 4.251265 4.942975 13 H 2.715849 2.146317 3.432365 4.613156 4.851595 14 C 3.751008 2.449671 1.375037 2.470702 3.699466 15 H 4.250992 2.818062 2.178322 3.445914 4.610489 16 S 3.899811 2.761229 2.761534 3.900901 4.719513 17 H 4.612745 3.432233 2.146346 2.715840 4.051465 18 O 3.945805 3.238771 3.240477 3.949681 4.522193 19 O 5.130599 3.883628 3.883981 5.131568 6.059007 6 7 8 9 10 6 C 0.000000 7 H 2.136557 0.000000 8 H 3.437112 5.006554 0.000000 9 H 2.180495 4.308096 2.494827 0.000000 10 H 1.089548 2.494794 4.308080 2.463879 0.000000 11 C 3.699407 2.686516 4.618559 5.303047 4.601740 12 H 4.610773 3.694525 4.962140 6.026396 5.560312 13 H 4.051649 2.489513 5.551864 5.913115 4.779655 14 C 4.214889 4.618067 2.687010 4.601883 5.302741 15 H 4.942665 4.961922 3.694162 5.560023 6.026138 16 S 4.718916 4.398199 4.400033 5.688166 5.687224 17 H 4.851140 5.551365 2.489827 4.779543 5.912585 18 O 4.520271 4.439679 4.445965 5.357907 5.354964 19 O 6.058470 5.514578 5.516274 7.038292 7.037426 11 12 13 14 15 11 C 0.000000 12 H 1.086002 0.000000 13 H 1.084166 1.795926 0.000000 14 C 2.818332 2.712498 3.877340 0.000000 15 H 2.712191 2.191845 3.741995 1.086062 0.000000 16 S 2.352550 2.473093 2.948709 2.351214 2.472214 17 H 3.877899 3.742636 4.917949 1.084265 1.796036 18 O 3.195917 3.670422 3.577119 3.197176 3.671395 19 O 3.098550 2.743283 3.564185 3.097672 2.742708 16 17 18 19 16 S 0.000000 17 H 2.948781 0.000000 18 O 1.424845 3.581298 0.000000 19 O 1.426463 3.564663 2.563823 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.801320 1.413521 -0.061486 2 6 0 -0.656186 0.728129 -0.646111 3 6 0 -0.656803 -0.730595 -0.643850 4 6 0 -1.802917 -1.413571 -0.058651 5 6 0 -2.854920 -0.722882 0.443809 6 6 0 -2.853966 0.725009 0.442556 7 1 0 -1.782735 2.503238 -0.062658 8 1 0 -1.785679 -2.503313 -0.057888 9 1 0 -3.722828 -1.229955 0.864163 10 1 0 -3.721078 1.233922 0.862362 11 6 0 0.490485 1.407270 -0.983903 12 1 0 1.178269 1.092495 -1.763178 13 1 0 0.611722 2.457233 -0.742462 14 6 0 0.490435 -1.411055 -0.977832 15 1 0 1.177945 -1.099346 -1.758664 16 16 0 1.808243 -0.000134 0.364140 17 1 0 0.610242 -2.460708 -0.733895 18 8 0 1.417588 0.005369 1.734375 19 8 0 3.129088 -0.001166 -0.174527 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0172248 0.7019353 0.6546682 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 337.8913022484 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: "\\icnas3.cc.ic.ac.uk\ja1915\ChelatropicTSOptPM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999944 0.010475 0.000368 0.001548 Ang= 1.21 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) = 0.394408138067E-02 A.U. after 17 cycles NFock= 16 Conv=0.53D-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 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=3.37D-01 Max=6.04D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=7.26D-02 Max=1.02D+00 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=2.27D-02 Max=1.84D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=7.06D-03 Max=8.66D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.32D-03 Max=1.41D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=3.06D-04 Max=2.69D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=1.12D-04 Max=9.26D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=2.60D-05 Max=2.79D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 60 RMS=4.72D-06 Max=3.91D-05 NDo= 60 LinEq1: Iter= 9 NonCon= 46 RMS=8.20D-07 Max=7.15D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 15 RMS=1.30D-07 Max=1.22D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=3.47D-08 Max=3.59D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 1 RMS=9.87D-09 Max=1.07D-07 NDo= 60 LinEq1: Iter= 13 NonCon= 0 RMS=2.24D-09 Max=1.96D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 13 iterations. Isotropic polarizability for W= 0.000000 110.61 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. Calling FoFJK, ICntrl= 100127 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 0.000824930 -0.000024060 -0.000715155 2 6 -0.002467945 -0.001899243 0.001009927 3 6 -0.002275259 0.001851328 0.001062956 4 6 0.000800055 0.000045797 -0.000661102 5 6 -0.000436838 0.000925268 0.000192055 6 6 -0.000440286 -0.000936950 0.000167996 7 1 0.000010213 -0.000016330 0.000014171 8 1 0.000012913 0.000017501 0.000014857 9 1 0.000021970 0.000013354 0.000014335 10 1 0.000024675 -0.000014322 0.000014754 11 6 0.003552447 0.000216632 0.000909838 12 1 -0.000319585 0.000121458 -0.000497565 13 1 -0.000129439 0.000112642 -0.000110086 14 6 0.003323392 -0.000282615 0.000745881 15 1 -0.000273166 -0.000116201 -0.000465094 16 16 -0.002035146 0.000092263 -0.001390389 17 1 -0.000075849 -0.000044193 -0.000056921 18 8 0.000162975 -0.000037920 -0.000263629 19 8 -0.000280057 -0.000024409 0.000013173 ------------------------------------------------------------------- Cartesian Forces: Max 0.003552447 RMS 0.001000596 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002282680 RMS 0.000414733 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. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 Eigenvalues --- -0.04777 0.00646 0.00699 0.00750 0.00855 Eigenvalues --- 0.00863 0.01096 0.01499 0.01697 0.01824 Eigenvalues --- 0.01836 0.02040 0.02176 0.02239 0.02328 Eigenvalues --- 0.02578 0.02861 0.03018 0.03328 0.03635 Eigenvalues --- 0.03744 0.04719 0.06632 0.07886 0.10291 Eigenvalues --- 0.10645 0.10922 0.11039 0.11042 0.11681 Eigenvalues --- 0.14793 0.14922 0.15873 0.22703 0.23367 Eigenvalues --- 0.25945 0.26187 0.26900 0.27070 0.27524 Eigenvalues --- 0.27988 0.30534 0.35320 0.38965 0.42787 Eigenvalues --- 0.49608 0.52109 0.55652 0.59400 0.63687 Eigenvalues --- 0.70365 Eigenvectors required to have negative eigenvalues: R18 R15 D23 D16 D26 1 0.53194 0.53050 0.28780 -0.28749 0.24299 D13 A29 R16 R20 R7 1 -0.24260 -0.10995 0.10890 0.10864 -0.10703 RFO step: Lambda0=1.746827698D-04 Lambda=-6.36776058D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00592233 RMS(Int)= 0.00003771 Iteration 2 RMS(Cart)= 0.00003992 RMS(Int)= 0.00001376 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001376 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75335 -0.00063 0.00000 0.00050 0.00050 2.75385 R2 2.56068 0.00047 0.00000 -0.00024 -0.00024 2.56044 R3 2.05957 -0.00002 0.00000 0.00002 0.00002 2.05959 R4 2.75659 -0.00114 0.00000 0.00197 0.00195 2.75854 R5 2.59808 0.00228 0.00000 -0.00091 -0.00092 2.59716 R6 2.75310 -0.00059 0.00000 0.00076 0.00076 2.75386 R7 2.59844 0.00219 0.00000 -0.00130 -0.00131 2.59713 R8 2.56072 0.00047 0.00000 -0.00028 -0.00028 2.56044 R9 2.05957 -0.00002 0.00000 0.00002 0.00002 2.05959 R10 2.73612 -0.00080 0.00000 0.00014 0.00014 2.73626 R11 2.05892 -0.00002 0.00000 0.00000 0.00000 2.05892 R12 2.05895 -0.00002 0.00000 -0.00003 -0.00003 2.05892 R13 2.05225 0.00005 0.00000 -0.00021 -0.00020 2.05205 R14 2.04878 0.00007 0.00000 -0.00029 -0.00029 2.04849 R15 4.44568 -0.00130 0.00000 0.02732 0.02732 4.47299 R16 4.67347 -0.00003 0.00000 0.01109 0.01109 4.68456 R17 2.05236 0.00006 0.00000 -0.00034 -0.00033 2.05203 R18 4.44315 -0.00129 0.00000 0.03026 0.03026 4.47341 R19 2.04896 0.00002 0.00000 -0.00048 -0.00048 2.04848 R20 4.67181 -0.00004 0.00000 0.01267 0.01268 4.68448 R21 2.69257 -0.00030 0.00000 -0.00162 -0.00162 2.69095 R22 2.69562 -0.00026 0.00000 -0.00134 -0.00134 2.69428 A1 2.11856 0.00002 0.00000 0.00045 0.00044 2.11901 A2 2.04486 -0.00001 0.00000 -0.00031 -0.00031 2.04455 A3 2.11961 -0.00001 0.00000 -0.00012 -0.00012 2.11949 A4 2.05947 0.00016 0.00000 -0.00034 -0.00033 2.05914 A5 2.11967 -0.00003 0.00000 -0.00110 -0.00108 2.11858 A6 2.08830 -0.00013 0.00000 0.00270 0.00266 2.09096 A7 2.05980 0.00012 0.00000 -0.00067 -0.00067 2.05913 A8 2.08764 -0.00007 0.00000 0.00338 0.00334 2.09098 A9 2.11992 -0.00005 0.00000 -0.00135 -0.00134 2.11857 A10 2.11851 0.00002 0.00000 0.00050 0.00050 2.11901 A11 2.04494 -0.00002 0.00000 -0.00039 -0.00039 2.04455 A12 2.11959 -0.00001 0.00000 -0.00010 -0.00010 2.11949 A13 2.10467 -0.00016 0.00000 0.00009 0.00009 2.10476 A14 2.12265 0.00008 0.00000 0.00008 0.00008 2.12272 A15 2.05586 0.00007 0.00000 -0.00017 -0.00017 2.05569 A16 2.10475 -0.00016 0.00000 0.00001 0.00001 2.10476 A17 2.12261 0.00009 0.00000 0.00012 0.00012 2.12272 A18 2.05582 0.00008 0.00000 -0.00013 -0.00013 2.05569 A19 2.16679 -0.00035 0.00000 0.00009 0.00005 2.16685 A20 2.11407 -0.00005 0.00000 0.00104 0.00106 2.11513 A21 1.60167 -0.00033 0.00000 -0.00683 -0.00682 1.59485 A22 1.94946 0.00021 0.00000 0.00142 0.00141 1.95087 A23 1.97048 0.00029 0.00000 0.00694 0.00693 1.97740 A24 2.16609 -0.00032 0.00000 0.00086 0.00081 2.16691 A25 1.60284 -0.00034 0.00000 -0.00805 -0.00804 1.59480 A26 2.11369 -0.00003 0.00000 0.00144 0.00145 2.11513 A27 1.94943 0.00018 0.00000 0.00145 0.00143 1.95086 A28 1.97207 0.00023 0.00000 0.00549 0.00548 1.97755 A29 1.28492 0.00061 0.00000 -0.00559 -0.00561 1.27931 A30 1.19304 0.00029 0.00000 -0.00607 -0.00606 1.18698 A31 1.97704 0.00004 0.00000 0.00480 0.00480 1.98184 A32 1.87834 -0.00023 0.00000 -0.00817 -0.00820 1.87014 A33 1.19328 0.00027 0.00000 -0.00636 -0.00635 1.18693 A34 0.91837 0.00004 0.00000 -0.00568 -0.00564 0.91273 A35 2.42747 0.00011 0.00000 0.00333 0.00332 2.43079 A36 1.48204 -0.00015 0.00000 -0.00761 -0.00763 1.47441 A37 1.97962 0.00001 0.00000 0.00246 0.00247 1.98209 A38 1.87865 -0.00024 0.00000 -0.00842 -0.00845 1.87020 A39 2.43038 0.00007 0.00000 0.00065 0.00065 2.43103 A40 1.48218 -0.00017 0.00000 -0.00771 -0.00773 1.47445 A41 2.23576 0.00004 0.00000 0.00793 0.00793 2.24368 D1 -0.02704 0.00000 0.00000 0.00164 0.00163 -0.02540 D2 -2.97813 0.00003 0.00000 -0.00627 -0.00627 -2.98440 D3 3.13261 -0.00002 0.00000 0.00077 0.00077 3.13338 D4 0.18152 0.00001 0.00000 -0.00714 -0.00713 0.17438 D5 0.02690 0.00000 0.00000 -0.00089 -0.00089 0.02601 D6 -3.11974 -0.00002 0.00000 -0.00091 -0.00091 -3.12065 D7 -3.13352 0.00002 0.00000 0.00001 0.00001 -3.13351 D8 0.00302 0.00000 0.00000 -0.00001 -0.00001 0.00301 D9 0.00121 -0.00001 0.00000 -0.00114 -0.00114 0.00007 D10 -2.95299 0.00000 0.00000 -0.00891 -0.00893 -2.96192 D11 2.95584 -0.00003 0.00000 0.00620 0.00622 2.96206 D12 0.00164 -0.00002 0.00000 -0.00157 -0.00157 0.00006 D13 -2.67062 0.00056 0.00000 -0.01268 -0.01268 -2.68331 D14 0.09852 -0.00004 0.00000 -0.00372 -0.00372 0.09480 D15 2.16252 0.00006 0.00000 0.00034 0.00034 2.16285 D16 0.66456 0.00056 0.00000 -0.02038 -0.02040 0.64416 D17 -2.84948 -0.00004 0.00000 -0.01142 -0.01143 -2.86092 D18 -0.78549 0.00006 0.00000 -0.00736 -0.00738 -0.79287 D19 0.02536 0.00001 0.00000 -0.00007 -0.00006 0.02530 D20 -3.13415 0.00002 0.00000 0.00067 0.00067 -3.13348 D21 2.97592 0.00000 0.00000 0.00839 0.00839 2.98431 D22 -0.18360 0.00001 0.00000 0.00913 0.00912 -0.17448 D23 -0.66718 -0.00052 0.00000 0.02315 0.02316 -0.64402 D24 0.78404 -0.00005 0.00000 0.00864 0.00865 0.79269 D25 2.85066 -0.00001 0.00000 0.01021 0.01022 2.86088 D26 2.66843 -0.00052 0.00000 0.01500 0.01500 2.68344 D27 -2.16353 -0.00005 0.00000 0.00049 0.00049 -2.16304 D28 -0.09692 -0.00001 0.00000 0.00206 0.00206 -0.09485 D29 -0.02684 0.00000 0.00000 0.00084 0.00084 -0.02601 D30 3.11983 0.00002 0.00000 0.00083 0.00083 3.12066 D31 3.13344 -0.00001 0.00000 0.00008 0.00008 3.13352 D32 -0.00307 0.00001 0.00000 0.00007 0.00006 -0.00300 D33 0.00040 0.00000 0.00000 -0.00038 -0.00038 0.00002 D34 -3.13633 0.00002 0.00000 -0.00036 -0.00036 -3.13669 D35 3.13710 -0.00002 0.00000 -0.00036 -0.00036 3.13673 D36 0.00037 0.00000 0.00000 -0.00034 -0.00034 0.00002 D37 0.87464 0.00027 0.00000 0.00485 0.00483 0.87948 D38 1.34288 0.00018 0.00000 0.00373 0.00372 1.34660 D39 -1.02676 0.00005 0.00000 0.00490 0.00490 -1.02186 D40 2.68577 0.00022 0.00000 -0.00378 -0.00375 2.68202 D41 3.05742 0.00014 0.00000 0.00468 0.00465 3.06207 D42 -2.75753 0.00005 0.00000 0.00356 0.00355 -2.75399 D43 1.15602 -0.00008 0.00000 0.00473 0.00472 1.16074 D44 -1.41464 0.00008 0.00000 -0.00395 -0.00393 -1.41857 D45 -0.87430 -0.00028 0.00000 -0.00517 -0.00516 -0.87946 D46 -1.34233 -0.00019 0.00000 -0.00426 -0.00425 -1.34659 D47 1.02385 -0.00001 0.00000 -0.00228 -0.00228 1.02157 D48 -2.68502 -0.00025 0.00000 0.00313 0.00310 -2.68191 D49 -3.05779 -0.00014 0.00000 -0.00430 -0.00428 -3.06207 D50 2.75736 -0.00005 0.00000 -0.00339 -0.00338 2.75398 D51 -1.15965 0.00013 0.00000 -0.00141 -0.00140 -1.16105 D52 1.41467 -0.00011 0.00000 0.00400 0.00398 1.41865 Item Value Threshold Converged? Maximum Force 0.002283 0.000450 NO RMS Force 0.000415 0.000300 NO Maximum Displacement 0.029560 0.001800 NO RMS Displacement 0.005924 0.001200 NO Predicted change in Energy= 5.577672D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.804887 1.409305 -0.034219 2 6 0 -0.658708 0.741232 -0.637213 3 6 0 -0.652108 -0.718288 -0.662757 4 6 0 -1.792156 -1.417381 -0.083773 5 6 0 -2.844371 -0.741559 0.437701 6 6 0 -2.850886 0.706171 0.463092 7 1 0 -1.792049 2.498956 -0.015366 8 1 0 -1.769514 -2.506863 -0.103148 9 1 0 -3.707091 -1.260675 0.854016 10 1 0 -3.718166 1.202586 0.897239 11 6 0 0.478315 1.435483 -0.974932 12 1 0 1.168597 1.131690 -1.756209 13 1 0 0.591195 2.483980 -0.723941 14 6 0 0.491092 -1.389999 -1.024304 15 1 0 1.178625 -1.052827 -1.794216 16 16 0 1.815479 0.005269 0.355180 17 1 0 0.613473 -2.445564 -0.810098 18 8 0 1.431698 -0.020113 1.726242 19 8 0 3.128672 0.021011 -0.199845 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.457274 0.000000 3 C 2.500122 1.459759 0.000000 4 C 2.827149 2.500123 1.457280 0.000000 5 C 2.435047 2.851532 2.453073 1.354927 0.000000 6 C 1.354928 2.453069 2.851534 2.435046 1.447968 7 H 1.089890 2.181914 3.474081 3.916935 3.437090 8 H 3.916934 3.474081 2.181917 1.089889 2.136383 9 H 3.396488 3.940055 3.453651 2.137985 1.089534 10 H 2.137986 3.453646 3.940058 3.396487 2.180457 11 C 2.469542 1.374358 2.452354 3.753404 4.216075 12 H 3.447307 2.177993 2.816562 4.249808 4.942289 13 H 2.715115 2.146380 3.435704 4.616362 4.853517 14 C 3.753384 2.452351 1.374342 2.469528 3.699087 15 H 4.249826 2.816575 2.178003 3.447325 4.611164 16 S 3.902563 2.765518 2.765631 3.902774 4.720039 17 H 4.616326 3.435695 2.146366 2.715098 4.051829 18 O 3.951954 3.245823 3.246077 3.952435 4.523891 19 O 5.127844 3.879981 3.880096 5.128059 6.055181 6 7 8 9 10 6 C 0.000000 7 H 2.136383 0.000000 8 H 3.437089 5.006639 0.000000 9 H 2.180456 4.307903 2.494665 0.000000 10 H 1.089534 2.494664 4.307903 2.463664 0.000000 11 C 3.699107 2.684454 4.621129 5.303955 4.601056 12 H 4.611140 3.696671 4.960260 6.025697 5.561139 13 H 4.051860 2.486394 5.555793 5.915035 4.779203 14 C 4.216052 4.621110 2.684446 4.601038 5.303930 15 H 4.942314 4.960279 3.696681 5.561164 6.025726 16 S 4.719945 4.401141 4.401482 5.687727 5.687585 17 H 4.853476 5.555755 2.486396 4.779175 5.914989 18 O 4.523667 4.446511 4.447285 5.357884 5.357549 19 O 6.055084 5.512507 5.512868 7.034273 7.034123 11 12 13 14 15 11 C 0.000000 12 H 1.085898 0.000000 13 H 1.084013 1.796568 0.000000 14 C 2.825943 2.711755 3.886895 0.000000 15 H 2.711706 2.184871 3.741600 1.085887 0.000000 16 S 2.367007 2.478961 2.967724 2.367224 2.478922 17 H 3.886896 3.741662 4.930347 1.084010 1.796551 18 O 3.213105 3.677410 3.602822 3.213539 3.677522 19 O 3.102560 2.738206 3.574868 3.102823 2.738217 16 17 18 19 16 S 0.000000 17 H 2.968042 0.000000 18 O 1.423989 3.603516 0.000000 19 O 1.425754 3.575280 2.567338 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.801497 1.413600 -0.059202 2 6 0 -0.656012 0.729654 -0.645489 3 6 0 -0.656139 -0.730104 -0.645119 4 6 0 -1.801794 -1.413549 -0.058569 5 6 0 -2.852949 -0.723736 0.446462 6 6 0 -2.852792 0.724232 0.446150 7 1 0 -1.783637 2.503343 -0.059622 8 1 0 -1.784173 -2.503296 -0.058528 9 1 0 -3.719777 -1.231399 0.868330 10 1 0 -3.719499 1.232265 0.867820 11 6 0 0.485613 1.412555 -0.990739 12 1 0 1.177641 1.091764 -1.763633 13 1 0 0.602376 2.464811 -0.757914 14 6 0 0.485367 -1.413388 -0.989946 15 1 0 1.177599 -1.093108 -1.762853 16 16 0 1.810643 0.000032 0.370068 17 1 0 0.601934 -2.465536 -0.756549 18 8 0 1.421167 0.000762 1.739759 19 8 0 3.126143 -0.000130 -0.179689 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0060133 0.7011798 0.6546469 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 337.7231160569 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: "\\icnas3.cc.ic.ac.uk\ja1915\ChelatropicTSOptPM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000749 -0.000392 -0.000061 Ang= -0.10 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.400158294457E-02 A.U. after 16 cycles NFock= 15 Conv=0.30D-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 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=4.97D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=7.36D-02 Max=8.68D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=2.29D-02 Max=1.53D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=6.94D-03 Max=7.14D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.30D-03 Max=1.18D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=2.85D-04 Max=2.73D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=1.09D-04 Max=9.01D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=2.58D-05 Max=2.36D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 60 RMS=4.67D-06 Max=3.42D-05 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=7.86D-07 Max=6.57D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 13 RMS=1.30D-07 Max=1.27D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=3.09D-08 Max=3.34D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=5.20D-09 Max=4.07D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. Isotropic polarizability for W= 0.000000 110.01 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. Calling FoFJK, ICntrl= 100127 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 0.000035804 -0.000001477 -0.000033074 2 6 -0.000096991 -0.000075186 0.000042794 3 6 -0.000102908 0.000075938 0.000048240 4 6 0.000036391 0.000003385 -0.000032290 5 6 -0.000019834 0.000039965 0.000007342 6 6 -0.000018896 -0.000040599 0.000006242 7 1 0.000000446 -0.000000611 0.000001063 8 1 0.000000508 0.000000573 0.000001407 9 1 0.000001373 0.000000331 0.000000780 10 1 0.000001249 -0.000000290 0.000000784 11 6 0.000163901 -0.000002517 0.000053162 12 1 -0.000018494 0.000008325 -0.000026517 13 1 -0.000006834 0.000004773 -0.000006247 14 6 0.000170095 -0.000000943 0.000055462 15 1 -0.000018580 -0.000006577 -0.000031012 16 16 -0.000114712 0.000005634 -0.000065910 17 1 -0.000006801 -0.000005778 -0.000006099 18 8 0.000011527 -0.000002867 -0.000011072 19 8 -0.000017244 -0.000002078 -0.000005057 ------------------------------------------------------------------- Cartesian Forces: Max 0.000170095 RMS 0.000047193 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000095281 RMS 0.000019369 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. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 0 Eigenvalues --- -0.04139 0.00612 0.00669 0.00732 0.00844 Eigenvalues --- 0.00852 0.01085 0.01491 0.01657 0.01711 Eigenvalues --- 0.01808 0.02000 0.02116 0.02234 0.02323 Eigenvalues --- 0.02566 0.02862 0.03017 0.03285 0.03592 Eigenvalues --- 0.03697 0.04578 0.06617 0.07901 0.10306 Eigenvalues --- 0.10521 0.10922 0.11042 0.11049 0.11633 Eigenvalues --- 0.14792 0.14918 0.15916 0.22735 0.23389 Eigenvalues --- 0.25951 0.26188 0.26915 0.27074 0.27523 Eigenvalues --- 0.27988 0.30574 0.35658 0.38934 0.42783 Eigenvalues --- 0.49741 0.52269 0.55765 0.59510 0.63726 Eigenvalues --- 0.70384 Eigenvectors required to have negative eigenvalues: R18 R15 D16 D23 D26 1 0.52930 0.52927 -0.29123 0.29122 0.24289 D13 R16 R20 A29 R5 1 -0.24289 0.11413 0.11412 -0.10821 -0.09931 RFO step: Lambda0=5.091805263D-07 Lambda=-2.00169256D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00037746 RMS(Int)= 0.00000015 Iteration 2 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75385 -0.00003 0.00000 0.00006 0.00006 2.75391 R2 2.56044 0.00002 0.00000 -0.00003 -0.00003 2.56041 R3 2.05959 0.00000 0.00000 0.00000 0.00000 2.05960 R4 2.75854 -0.00005 0.00000 0.00016 0.00016 2.75870 R5 2.59716 0.00009 0.00000 -0.00013 -0.00013 2.59703 R6 2.75386 -0.00003 0.00000 0.00005 0.00005 2.75391 R7 2.59713 0.00010 0.00000 -0.00010 -0.00010 2.59703 R8 2.56044 0.00002 0.00000 -0.00003 -0.00003 2.56041 R9 2.05959 0.00000 0.00000 0.00000 0.00000 2.05960 R10 2.73626 -0.00003 0.00000 0.00003 0.00003 2.73629 R11 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R12 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R13 2.05205 0.00000 0.00000 -0.00001 -0.00001 2.05203 R14 2.04849 0.00000 0.00000 -0.00002 -0.00002 2.04847 R15 4.47299 -0.00007 0.00000 0.00184 0.00184 4.47483 R16 4.68456 0.00000 0.00000 0.00070 0.00070 4.68526 R17 2.05203 0.00000 0.00000 0.00001 0.00001 2.05203 R18 4.47341 -0.00007 0.00000 0.00143 0.00143 4.47483 R19 2.04848 0.00000 0.00000 -0.00001 -0.00001 2.04847 R20 4.68448 0.00000 0.00000 0.00078 0.00078 4.68526 R21 2.69095 -0.00001 0.00000 -0.00010 -0.00010 2.69085 R22 2.69428 -0.00001 0.00000 -0.00007 -0.00007 2.69421 A1 2.11901 0.00000 0.00000 0.00003 0.00003 2.11904 A2 2.04455 0.00000 0.00000 -0.00003 -0.00003 2.04453 A3 2.11949 0.00000 0.00000 -0.00001 -0.00001 2.11949 A4 2.05914 0.00001 0.00000 -0.00004 -0.00004 2.05910 A5 2.11858 0.00000 0.00000 -0.00007 -0.00007 2.11851 A6 2.09096 0.00000 0.00000 0.00019 0.00019 2.09115 A7 2.05913 0.00001 0.00000 -0.00004 -0.00004 2.05910 A8 2.09098 0.00000 0.00000 0.00017 0.00017 2.09115 A9 2.11857 0.00000 0.00000 -0.00006 -0.00006 2.11851 A10 2.11901 0.00000 0.00000 0.00003 0.00003 2.11904 A11 2.04455 0.00000 0.00000 -0.00002 -0.00002 2.04453 A12 2.11949 0.00000 0.00000 -0.00001 -0.00001 2.11949 A13 2.10476 -0.00001 0.00000 0.00000 0.00000 2.10477 A14 2.12272 0.00000 0.00000 0.00001 0.00001 2.12273 A15 2.05569 0.00000 0.00000 -0.00001 -0.00001 2.05568 A16 2.10476 -0.00001 0.00000 0.00000 0.00000 2.10477 A17 2.12272 0.00000 0.00000 0.00001 0.00001 2.12273 A18 2.05569 0.00000 0.00000 -0.00001 -0.00001 2.05568 A19 2.16685 -0.00002 0.00000 0.00005 0.00005 2.16689 A20 2.11513 0.00000 0.00000 0.00008 0.00008 2.11521 A21 1.59485 -0.00002 0.00000 -0.00045 -0.00045 1.59441 A22 1.95087 0.00001 0.00000 0.00005 0.00005 1.95092 A23 1.97740 0.00002 0.00000 0.00048 0.00048 1.97788 A24 2.16691 -0.00002 0.00000 -0.00001 -0.00001 2.16689 A25 1.59480 -0.00002 0.00000 -0.00039 -0.00039 1.59441 A26 2.11513 0.00000 0.00000 0.00007 0.00007 2.11521 A27 1.95086 0.00001 0.00000 0.00006 0.00006 1.95092 A28 1.97755 0.00001 0.00000 0.00034 0.00034 1.97788 A29 1.27931 0.00003 0.00000 -0.00031 -0.00031 1.27900 A30 1.18698 0.00001 0.00000 -0.00036 -0.00036 1.18662 A31 1.98184 0.00001 0.00000 0.00057 0.00057 1.98241 A32 1.87014 -0.00001 0.00000 -0.00073 -0.00073 1.86941 A33 1.18693 0.00001 0.00000 -0.00031 -0.00031 1.18662 A34 0.91273 0.00000 0.00000 -0.00030 -0.00030 0.91243 A35 2.43079 0.00001 0.00000 0.00046 0.00046 2.43125 A36 1.47441 -0.00001 0.00000 -0.00075 -0.00075 1.47366 A37 1.98209 0.00000 0.00000 0.00033 0.00033 1.98241 A38 1.87020 -0.00002 0.00000 -0.00080 -0.00080 1.86941 A39 2.43103 0.00001 0.00000 0.00022 0.00022 2.43125 A40 1.47445 -0.00001 0.00000 -0.00079 -0.00079 1.47366 A41 2.24368 0.00000 0.00000 0.00050 0.00050 2.24419 D1 -0.02540 0.00000 0.00000 0.00006 0.00006 -0.02534 D2 -2.98440 0.00000 0.00000 -0.00043 -0.00043 -2.98483 D3 3.13338 0.00000 0.00000 0.00003 0.00003 3.13341 D4 0.17438 0.00000 0.00000 -0.00047 -0.00047 0.17392 D5 0.02601 0.00000 0.00000 -0.00001 -0.00001 0.02600 D6 -3.12065 0.00000 0.00000 -0.00003 -0.00003 -3.12068 D7 -3.13351 0.00000 0.00000 0.00002 0.00002 -3.13348 D8 0.00301 0.00000 0.00000 0.00001 0.00001 0.00302 D9 0.00007 0.00000 0.00000 -0.00007 -0.00007 0.00000 D10 -2.96192 0.00000 0.00000 -0.00052 -0.00052 -2.96244 D11 2.96206 0.00000 0.00000 0.00038 0.00038 2.96244 D12 0.00006 0.00000 0.00000 -0.00006 -0.00006 0.00000 D13 -2.68331 0.00003 0.00000 -0.00078 -0.00078 -2.68408 D14 0.09480 0.00000 0.00000 -0.00018 -0.00018 0.09463 D15 2.16285 0.00000 0.00000 0.00012 0.00012 2.16298 D16 0.64416 0.00003 0.00000 -0.00125 -0.00125 0.64291 D17 -2.86092 0.00000 0.00000 -0.00065 -0.00065 -2.86157 D18 -0.79287 0.00000 0.00000 -0.00036 -0.00036 -0.79322 D19 0.02530 0.00000 0.00000 0.00004 0.00004 0.02534 D20 -3.13348 0.00000 0.00000 0.00008 0.00008 -3.13341 D21 2.98431 0.00000 0.00000 0.00052 0.00052 2.98483 D22 -0.17448 0.00000 0.00000 0.00056 0.00056 -0.17392 D23 -0.64402 -0.00003 0.00000 0.00111 0.00111 -0.64291 D24 0.79269 0.00000 0.00000 0.00053 0.00053 0.79322 D25 2.86088 0.00000 0.00000 0.00069 0.00069 2.86157 D26 2.68344 -0.00003 0.00000 0.00065 0.00065 2.68408 D27 -2.16304 0.00000 0.00000 0.00006 0.00006 -2.16298 D28 -0.09485 0.00000 0.00000 0.00022 0.00022 -0.09463 D29 -0.02601 0.00000 0.00000 0.00000 0.00000 -0.02600 D30 3.12066 0.00000 0.00000 0.00002 0.00002 3.12068 D31 3.13352 0.00000 0.00000 -0.00003 -0.00003 3.13348 D32 -0.00300 0.00000 0.00000 -0.00002 -0.00002 -0.00302 D33 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D34 -3.13669 0.00000 0.00000 -0.00001 -0.00001 -3.13670 D35 3.13673 0.00000 0.00000 -0.00004 -0.00004 3.13670 D36 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D37 0.87948 0.00002 0.00000 0.00025 0.00025 0.87973 D38 1.34660 0.00001 0.00000 0.00020 0.00020 1.34680 D39 -1.02186 0.00000 0.00000 0.00010 0.00010 -1.02176 D40 2.68202 0.00001 0.00000 -0.00050 -0.00050 2.68152 D41 3.06207 0.00001 0.00000 0.00026 0.00026 3.06233 D42 -2.75399 0.00000 0.00000 0.00020 0.00020 -2.75379 D43 1.16074 -0.00001 0.00000 0.00010 0.00010 1.16084 D44 -1.41857 0.00000 0.00000 -0.00050 -0.00050 -1.41907 D45 -0.87946 -0.00001 0.00000 -0.00028 -0.00027 -0.87973 D46 -1.34659 -0.00001 0.00000 -0.00021 -0.00021 -1.34680 D47 1.02157 0.00000 0.00000 0.00019 0.00019 1.02175 D48 -2.68191 -0.00001 0.00000 0.00040 0.00040 -2.68152 D49 -3.06207 -0.00001 0.00000 -0.00026 -0.00026 -3.06233 D50 2.75398 0.00000 0.00000 -0.00019 -0.00019 2.75379 D51 -1.16105 0.00001 0.00000 0.00020 0.00020 -1.16085 D52 1.41865 0.00000 0.00000 0.00042 0.00042 1.41907 Item Value Threshold Converged? Maximum Force 0.000095 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.001545 0.001800 YES RMS Displacement 0.000377 0.001200 YES Predicted change in Energy= 1.545088D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4573 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3549 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0899 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4598 -DE/DX = 0.0 ! ! R5 R(2,11) 1.3744 -DE/DX = 0.0001 ! ! R6 R(3,4) 1.4573 -DE/DX = 0.0 ! ! R7 R(3,14) 1.3743 -DE/DX = 0.0001 ! ! R8 R(4,5) 1.3549 -DE/DX = 0.0 ! ! R9 R(4,8) 1.0899 -DE/DX = 0.0 ! ! R10 R(5,6) 1.448 -DE/DX = 0.0 ! ! R11 R(5,9) 1.0895 -DE/DX = 0.0 ! ! R12 R(6,10) 1.0895 -DE/DX = 0.0 ! ! R13 R(11,12) 1.0859 -DE/DX = 0.0 ! ! R14 R(11,13) 1.084 -DE/DX = 0.0 ! ! R15 R(11,16) 2.367 -DE/DX = -0.0001 ! ! R16 R(12,16) 2.479 -DE/DX = 0.0 ! ! R17 R(14,15) 1.0859 -DE/DX = 0.0 ! ! R18 R(14,16) 2.3672 -DE/DX = -0.0001 ! ! R19 R(14,17) 1.084 -DE/DX = 0.0 ! ! R20 R(15,16) 2.4789 -DE/DX = 0.0 ! ! R21 R(16,18) 1.424 -DE/DX = 0.0 ! ! R22 R(16,19) 1.4258 -DE/DX = 0.0 ! ! A1 A(2,1,6) 121.4102 -DE/DX = 0.0 ! ! A2 A(2,1,7) 117.1443 -DE/DX = 0.0 ! ! A3 A(6,1,7) 121.438 -DE/DX = 0.0 ! ! A4 A(1,2,3) 117.9799 -DE/DX = 0.0 ! ! A5 A(1,2,11) 121.3858 -DE/DX = 0.0 ! ! A6 A(3,2,11) 119.8032 -DE/DX = 0.0 ! ! A7 A(2,3,4) 117.9796 -DE/DX = 0.0 ! ! A8 A(2,3,14) 119.8041 -DE/DX = 0.0 ! ! A9 A(4,3,14) 121.3854 -DE/DX = 0.0 ! ! A10 A(3,4,5) 121.4102 -DE/DX = 0.0 ! ! A11 A(3,4,8) 117.1441 -DE/DX = 0.0 ! ! A12 A(5,4,8) 121.4381 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.5939 -DE/DX = 0.0 ! ! A14 A(4,5,9) 121.6231 -DE/DX = 0.0 ! ! A15 A(6,5,9) 117.7824 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.5939 -DE/DX = 0.0 ! ! A17 A(1,6,10) 121.623 -DE/DX = 0.0 ! ! A18 A(5,6,10) 117.7824 -DE/DX = 0.0 ! ! A19 A(2,11,12) 124.1513 -DE/DX = 0.0 ! ! A20 A(2,11,13) 121.1881 -DE/DX = 0.0 ! ! A21 A(2,11,16) 91.3784 -DE/DX = 0.0 ! ! A22 A(12,11,13) 111.7766 -DE/DX = 0.0 ! ! A23 A(13,11,16) 113.297 -DE/DX = 0.0 ! ! A24 A(3,14,15) 124.1546 -DE/DX = 0.0 ! ! A25 A(3,14,16) 91.3751 -DE/DX = 0.0 ! ! A26 A(3,14,17) 121.1883 -DE/DX = 0.0 ! ! A27 A(15,14,17) 111.776 -DE/DX = 0.0 ! ! A28 A(16,14,17) 113.3052 -DE/DX = 0.0 ! ! A29 A(11,16,14) 73.2988 -DE/DX = 0.0 ! ! A30 A(11,16,15) 68.0088 -DE/DX = 0.0 ! ! A31 A(11,16,18) 113.5513 -DE/DX = 0.0 ! ! A32 A(11,16,19) 107.1511 -DE/DX = 0.0 ! ! A33 A(12,16,14) 68.0063 -DE/DX = 0.0 ! ! A34 A(12,16,15) 52.2954 -DE/DX = 0.0 ! ! A35 A(12,16,18) 139.2739 -DE/DX = 0.0 ! ! A36 A(12,16,19) 84.4777 -DE/DX = 0.0 ! ! A37 A(14,16,18) 113.5653 -DE/DX = 0.0 ! ! A38 A(14,16,19) 107.1548 -DE/DX = 0.0 ! ! A39 A(15,16,18) 139.2877 -DE/DX = 0.0 ! ! A40 A(15,16,19) 84.4797 -DE/DX = 0.0 ! ! A41 A(18,16,19) 128.5536 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -1.4556 -DE/DX = 0.0 ! ! D2 D(6,1,2,11) -170.9934 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 179.5293 -DE/DX = 0.0 ! ! D4 D(7,1,2,11) 9.9915 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 1.4904 -DE/DX = 0.0 ! ! D6 D(2,1,6,10) -178.8003 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) -179.5368 -DE/DX = 0.0 ! ! D8 D(7,1,6,10) 0.1725 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.0043 -DE/DX = 0.0 ! ! D10 D(1,2,3,14) -169.7056 -DE/DX = 0.0 ! ! D11 D(11,2,3,4) 169.7135 -DE/DX = 0.0 ! ! D12 D(11,2,3,14) 0.0036 -DE/DX = 0.0 ! ! D13 D(1,2,11,12) -153.7421 -DE/DX = 0.0 ! ! D14 D(1,2,11,13) 5.4319 -DE/DX = 0.0 ! ! D15 D(1,2,11,16) 123.9224 -DE/DX = 0.0 ! ! D16 D(3,2,11,12) 36.9076 -DE/DX = 0.0 ! ! D17 D(3,2,11,13) -163.9184 -DE/DX = 0.0 ! ! D18 D(3,2,11,16) -45.4279 -DE/DX = 0.0 ! ! D19 D(2,3,4,5) 1.4496 -DE/DX = 0.0 ! ! D20 D(2,3,4,8) -179.5354 -DE/DX = 0.0 ! ! D21 D(14,3,4,5) 170.9882 -DE/DX = 0.0 ! ! D22 D(14,3,4,8) -9.9968 -DE/DX = 0.0 ! ! D23 D(2,3,14,15) -36.8995 -DE/DX = 0.0 ! ! D24 D(2,3,14,16) 45.418 -DE/DX = 0.0 ! ! D25 D(2,3,14,17) 163.9163 -DE/DX = 0.0 ! ! D26 D(4,3,14,15) 153.7495 -DE/DX = 0.0 ! ! D27 D(4,3,14,16) -123.9331 -DE/DX = 0.0 ! ! D28 D(4,3,14,17) -5.4347 -DE/DX = 0.0 ! ! D29 D(3,4,5,6) -1.49 -DE/DX = 0.0 ! ! D30 D(3,4,5,9) 178.8006 -DE/DX = 0.0 ! ! D31 D(8,4,5,6) 179.5373 -DE/DX = 0.0 ! ! D32 D(8,4,5,9) -0.1721 -DE/DX = 0.0 ! ! D33 D(4,5,6,1) 0.0013 -DE/DX = 0.0 ! ! D34 D(4,5,6,10) -179.7189 -DE/DX = 0.0 ! ! D35 D(9,5,6,1) 179.7215 -DE/DX = 0.0 ! ! D36 D(9,5,6,10) 0.0014 -DE/DX = 0.0 ! ! D37 D(2,11,16,14) 50.3903 -DE/DX = 0.0 ! ! D38 D(2,11,16,15) 77.1545 -DE/DX = 0.0 ! ! D39 D(2,11,16,18) -58.5481 -DE/DX = 0.0 ! ! D40 D(2,11,16,19) 153.6685 -DE/DX = 0.0 ! ! D41 D(13,11,16,14) 175.4439 -DE/DX = 0.0 ! ! D42 D(13,11,16,15) -157.7918 -DE/DX = 0.0 ! ! D43 D(13,11,16,18) 66.5056 -DE/DX = 0.0 ! ! D44 D(13,11,16,19) -81.2779 -DE/DX = 0.0 ! ! D45 D(3,14,16,11) -50.3891 -DE/DX = 0.0 ! ! D46 D(3,14,16,12) -77.1537 -DE/DX = 0.0 ! ! D47 D(3,14,16,18) 58.5315 -DE/DX = 0.0 ! ! D48 D(3,14,16,19) -153.6624 -DE/DX = 0.0 ! ! D49 D(17,14,16,11) -175.4439 -DE/DX = 0.0 ! ! D50 D(17,14,16,12) 157.7915 -DE/DX = 0.0 ! ! D51 D(17,14,16,18) -66.5233 -DE/DX = 0.0 ! ! D52 D(17,14,16,19) 81.2828 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.804887 1.409305 -0.034219 2 6 0 -0.658708 0.741232 -0.637213 3 6 0 -0.652108 -0.718288 -0.662757 4 6 0 -1.792156 -1.417381 -0.083773 5 6 0 -2.844371 -0.741559 0.437701 6 6 0 -2.850886 0.706171 0.463092 7 1 0 -1.792049 2.498956 -0.015366 8 1 0 -1.769514 -2.506863 -0.103148 9 1 0 -3.707091 -1.260675 0.854016 10 1 0 -3.718166 1.202586 0.897239 11 6 0 0.478315 1.435483 -0.974932 12 1 0 1.168597 1.131690 -1.756209 13 1 0 0.591195 2.483980 -0.723941 14 6 0 0.491092 -1.389999 -1.024304 15 1 0 1.178625 -1.052827 -1.794216 16 16 0 1.815479 0.005269 0.355180 17 1 0 0.613473 -2.445564 -0.810098 18 8 0 1.431698 -0.020113 1.726242 19 8 0 3.128672 0.021011 -0.199845 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.457274 0.000000 3 C 2.500122 1.459759 0.000000 4 C 2.827149 2.500123 1.457280 0.000000 5 C 2.435047 2.851532 2.453073 1.354927 0.000000 6 C 1.354928 2.453069 2.851534 2.435046 1.447968 7 H 1.089890 2.181914 3.474081 3.916935 3.437090 8 H 3.916934 3.474081 2.181917 1.089889 2.136383 9 H 3.396488 3.940055 3.453651 2.137985 1.089534 10 H 2.137986 3.453646 3.940058 3.396487 2.180457 11 C 2.469542 1.374358 2.452354 3.753404 4.216075 12 H 3.447307 2.177993 2.816562 4.249808 4.942289 13 H 2.715115 2.146380 3.435704 4.616362 4.853517 14 C 3.753384 2.452351 1.374342 2.469528 3.699087 15 H 4.249826 2.816575 2.178003 3.447325 4.611164 16 S 3.902563 2.765518 2.765631 3.902774 4.720039 17 H 4.616326 3.435695 2.146366 2.715098 4.051829 18 O 3.951954 3.245823 3.246077 3.952435 4.523891 19 O 5.127844 3.879981 3.880096 5.128059 6.055181 6 7 8 9 10 6 C 0.000000 7 H 2.136383 0.000000 8 H 3.437089 5.006639 0.000000 9 H 2.180456 4.307903 2.494665 0.000000 10 H 1.089534 2.494664 4.307903 2.463664 0.000000 11 C 3.699107 2.684454 4.621129 5.303955 4.601056 12 H 4.611140 3.696671 4.960260 6.025697 5.561139 13 H 4.051860 2.486394 5.555793 5.915035 4.779203 14 C 4.216052 4.621110 2.684446 4.601038 5.303930 15 H 4.942314 4.960279 3.696681 5.561164 6.025726 16 S 4.719945 4.401141 4.401482 5.687727 5.687585 17 H 4.853476 5.555755 2.486396 4.779175 5.914989 18 O 4.523667 4.446511 4.447285 5.357884 5.357549 19 O 6.055084 5.512507 5.512868 7.034273 7.034123 11 12 13 14 15 11 C 0.000000 12 H 1.085898 0.000000 13 H 1.084013 1.796568 0.000000 14 C 2.825943 2.711755 3.886895 0.000000 15 H 2.711706 2.184871 3.741600 1.085887 0.000000 16 S 2.367007 2.478961 2.967724 2.367224 2.478922 17 H 3.886896 3.741662 4.930347 1.084010 1.796551 18 O 3.213105 3.677410 3.602822 3.213539 3.677522 19 O 3.102560 2.738206 3.574868 3.102823 2.738217 16 17 18 19 16 S 0.000000 17 H 2.968042 0.000000 18 O 1.423989 3.603516 0.000000 19 O 1.425754 3.575280 2.567338 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.801497 1.413600 -0.059202 2 6 0 -0.656012 0.729654 -0.645489 3 6 0 -0.656139 -0.730104 -0.645119 4 6 0 -1.801794 -1.413549 -0.058569 5 6 0 -2.852949 -0.723736 0.446462 6 6 0 -2.852792 0.724232 0.446150 7 1 0 -1.783637 2.503343 -0.059622 8 1 0 -1.784173 -2.503296 -0.058528 9 1 0 -3.719777 -1.231399 0.868330 10 1 0 -3.719499 1.232265 0.867820 11 6 0 0.485613 1.412555 -0.990739 12 1 0 1.177641 1.091764 -1.763633 13 1 0 0.602376 2.464811 -0.757914 14 6 0 0.485367 -1.413388 -0.989946 15 1 0 1.177599 -1.093108 -1.762853 16 16 0 1.810643 0.000032 0.370068 17 1 0 0.601934 -2.465536 -0.756549 18 8 0 1.421167 0.000762 1.739759 19 8 0 3.126143 -0.000130 -0.179689 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0060133 0.7011798 0.6546469 ********************************************************************** 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 -- -1.17912 -1.10953 -1.09175 -1.03169 -0.99731 Alpha occ. eigenvalues -- -0.91013 -0.85901 -0.78218 -0.73674 -0.73127 Alpha occ. eigenvalues -- -0.64087 -0.61988 -0.60119 -0.55501 -0.55255 Alpha occ. eigenvalues -- -0.54160 -0.53716 -0.53273 -0.52195 -0.51227 Alpha occ. eigenvalues -- -0.48190 -0.46680 -0.44362 -0.43517 -0.43168 Alpha occ. eigenvalues -- -0.41524 -0.39886 -0.32945 -0.32944 Alpha virt. eigenvalues -- -0.05486 -0.01560 0.01623 0.02780 0.04683 Alpha virt. eigenvalues -- 0.08206 0.10199 0.13079 0.13408 0.14859 Alpha virt. eigenvalues -- 0.15967 0.16992 0.17579 0.18357 0.19659 Alpha virt. eigenvalues -- 0.19752 0.20189 0.20425 0.20816 0.21388 Alpha virt. eigenvalues -- 0.21511 0.21533 0.22059 0.28944 0.29282 Alpha virt. eigenvalues -- 0.30115 0.30197 0.33732 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.172145 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.948824 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.948888 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.172125 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.125542 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.125517 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.844519 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.844524 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.849776 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.849778 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.412921 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.824307 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.834090 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.412843 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.824317 0.000000 0.000000 0.000000 16 S 0.000000 0.000000 0.000000 4.658391 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.834100 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.644228 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 C 0.000000 15 H 0.000000 16 S 0.000000 17 H 0.000000 18 O 0.000000 19 O 6.673166 Mulliken charges: 1 1 C -0.172145 2 C 0.051176 3 C 0.051112 4 C -0.172125 5 C -0.125542 6 C -0.125517 7 H 0.155481 8 H 0.155476 9 H 0.150224 10 H 0.150222 11 C -0.412921 12 H 0.175693 13 H 0.165910 14 C -0.412843 15 H 0.175683 16 S 1.341609 17 H 0.165900 18 O -0.644228 19 O -0.673166 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.016664 2 C 0.051176 3 C 0.051112 4 C -0.016648 5 C 0.024681 6 C 0.024705 11 C -0.071318 14 C -0.071259 16 S 1.341609 18 O -0.644228 19 O -0.673166 APT charges: 1 1 C -0.166231 2 C -0.082513 3 C -0.082650 4 C -0.166168 5 C -0.161781 6 C -0.161716 7 H 0.179000 8 H 0.179001 9 H 0.190475 10 H 0.190474 11 C -0.263682 12 H 0.123058 13 H 0.220196 14 C -0.263467 15 H 0.123025 16 S 1.672539 17 H 0.220183 18 O -0.792807 19 O -0.956999 Sum of APT charges = -0.00006 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.012769 2 C -0.082513 3 C -0.082650 4 C 0.012833 5 C 0.028694 6 C 0.028758 11 C 0.079572 14 C 0.079741 16 S 1.672539 18 O -0.792807 19 O -0.956999 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.2191 Y= -0.0016 Z= -1.9547 Tot= 3.7661 N-N= 3.377231160569D+02 E-N=-6.035445418429D+02 KE=-3.434153410429D+01 Exact polarizability: 160.908 0.000 107.357 -19.668 0.001 61.769 Approx polarizability: 131.181 -0.010 83.382 -27.197 0.003 56.593 Rotating derivatives to standard orientation. Full mass-weighted force constant matrix: Low frequencies --- -488.9849 -0.9312 -0.1834 -0.0181 1.3160 2.0808 Low frequencies --- 3.6616 73.7292 78.0079 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 39.1840082 77.3569559 29.4770331 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 -- -488.9849 73.7291 78.0079 Red. masses -- 5.9757 7.6282 6.2053 Frc consts -- 0.8418 0.0244 0.0222 IR Inten -- 10.4702 3.4708 1.5789 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.01 -0.03 0.10 0.00 0.02 0.11 -0.05 0.21 2 6 -0.04 -0.05 0.04 0.03 0.00 -0.11 0.03 -0.04 0.06 3 6 -0.04 0.05 0.04 0.03 0.00 -0.11 -0.03 -0.04 -0.06 4 6 0.02 0.01 -0.03 0.10 0.00 0.02 -0.11 -0.05 -0.21 5 6 -0.01 0.02 -0.01 0.19 0.00 0.21 -0.06 -0.04 -0.13 6 6 -0.01 -0.02 -0.01 0.19 0.00 0.21 0.07 -0.04 0.13 7 1 0.02 -0.02 -0.02 0.08 0.00 -0.01 0.20 -0.05 0.39 8 1 0.02 0.02 -0.02 0.09 0.00 0.00 -0.20 -0.05 -0.39 9 1 0.01 -0.01 -0.01 0.26 0.00 0.35 -0.12 -0.04 -0.24 10 1 0.01 0.01 -0.01 0.26 0.00 0.35 0.12 -0.04 0.24 11 6 0.23 -0.16 0.24 0.03 -0.01 -0.15 0.05 -0.07 0.05 12 1 -0.16 0.06 -0.21 0.01 -0.03 -0.16 -0.04 -0.04 -0.05 13 1 0.27 -0.20 0.38 0.04 -0.01 -0.17 0.10 -0.08 0.10 14 6 0.23 0.16 0.24 0.03 0.01 -0.15 -0.05 -0.07 -0.05 15 1 -0.16 -0.06 -0.21 0.01 0.03 -0.16 0.04 -0.04 0.04 16 16 -0.16 0.00 -0.17 -0.10 0.00 -0.04 0.00 0.03 0.00 17 1 0.27 0.20 0.38 0.05 0.01 -0.17 -0.10 -0.08 -0.10 18 8 0.02 0.00 -0.08 -0.40 0.00 -0.12 0.00 0.42 0.00 19 8 -0.04 0.00 0.03 0.02 0.00 0.25 0.00 -0.16 0.00 4 5 6 A A A Frequencies -- 98.1338 150.1834 165.5618 Red. masses -- 6.5299 10.1332 4.0887 Frc consts -- 0.0371 0.1347 0.0660 IR Inten -- 4.4839 5.0240 16.2496 Atom AN X Y Z X Y Z X Y Z 1 6 0.15 -0.01 0.08 0.07 0.00 -0.12 0.03 0.00 0.11 2 6 0.05 -0.10 0.01 0.04 0.00 -0.17 -0.03 0.02 -0.05 3 6 -0.05 -0.10 -0.01 0.04 0.00 -0.17 0.03 0.02 0.05 4 6 -0.15 -0.01 -0.08 0.07 0.00 -0.12 -0.03 0.00 -0.11 5 6 -0.08 0.08 -0.06 0.18 0.00 0.10 -0.04 -0.01 -0.10 6 6 0.08 0.08 0.06 0.18 0.00 0.10 0.04 -0.01 0.10 7 1 0.28 -0.01 0.16 0.03 0.00 -0.21 0.08 0.00 0.23 8 1 -0.28 -0.01 -0.16 0.03 0.00 -0.21 -0.08 0.00 -0.23 9 1 -0.16 0.14 -0.13 0.25 0.00 0.25 -0.10 -0.02 -0.25 10 1 0.16 0.14 0.13 0.25 0.00 0.25 0.10 -0.02 0.25 11 6 0.09 -0.18 -0.04 0.08 0.00 -0.04 -0.12 0.05 -0.25 12 1 0.01 -0.22 -0.10 0.17 0.00 0.03 -0.11 -0.07 -0.18 13 1 0.17 -0.18 -0.07 0.06 0.00 -0.03 -0.14 0.08 -0.40 14 6 -0.09 -0.18 0.04 0.08 0.00 -0.04 0.12 0.05 0.25 15 1 -0.01 -0.22 0.10 0.17 0.00 0.03 0.11 -0.07 0.18 16 16 0.00 0.01 0.00 -0.21 0.00 0.17 0.00 0.08 0.00 17 1 -0.17 -0.18 0.07 0.06 0.00 -0.03 0.14 0.08 0.40 18 8 0.00 -0.12 0.00 0.17 0.00 0.27 0.00 -0.15 0.00 19 8 0.00 0.45 0.00 -0.38 0.00 -0.25 0.00 -0.11 0.00 7 8 9 A A A Frequencies -- 227.8055 241.8490 287.7982 Red. masses -- 5.2871 13.3082 3.8433 Frc consts -- 0.1617 0.4586 0.1876 IR Inten -- 5.2368 84.4188 24.8178 Atom AN X Y Z X Y Z X Y Z 1 6 0.14 0.01 0.18 0.06 -0.04 -0.04 -0.04 -0.01 -0.11 2 6 0.13 0.01 0.15 0.04 -0.11 0.03 0.03 0.01 -0.01 3 6 0.13 -0.01 0.15 -0.04 -0.11 -0.03 0.03 -0.01 -0.01 4 6 0.14 -0.01 0.18 -0.06 -0.04 0.04 -0.04 0.01 -0.11 5 6 -0.01 0.00 -0.15 -0.01 0.02 0.06 0.03 0.00 0.05 6 6 -0.01 0.00 -0.15 0.01 0.02 -0.06 0.03 0.00 0.05 7 1 0.24 0.00 0.38 0.09 -0.04 -0.10 -0.12 -0.01 -0.26 8 1 0.24 0.00 0.37 -0.09 -0.04 0.10 -0.12 0.01 -0.26 9 1 -0.09 0.00 -0.32 0.01 0.07 0.15 0.06 0.00 0.11 10 1 -0.09 0.00 -0.32 -0.01 0.07 -0.15 0.06 0.00 0.11 11 6 0.04 0.05 -0.03 0.14 -0.15 0.19 0.01 0.13 0.18 12 1 0.02 0.01 -0.03 -0.02 -0.05 -0.04 0.15 0.28 0.25 13 1 0.02 0.07 -0.11 0.17 -0.17 0.30 -0.11 0.11 0.33 14 6 0.04 -0.04 -0.03 -0.14 -0.15 -0.19 0.01 -0.13 0.18 15 1 0.02 -0.01 -0.03 0.02 -0.05 0.03 0.15 -0.28 0.25 16 16 -0.06 0.00 0.01 0.00 0.50 0.00 0.08 0.00 0.02 17 1 0.02 -0.07 -0.11 -0.17 -0.17 -0.30 -0.11 -0.11 0.33 18 8 -0.20 0.00 -0.04 0.00 -0.28 0.00 -0.20 0.00 -0.08 19 8 -0.16 0.00 -0.19 0.00 -0.27 0.00 -0.01 0.00 -0.17 10 11 12 A A A Frequencies -- 366.4014 410.1868 442.6018 Red. masses -- 3.6353 2.5428 2.6357 Frc consts -- 0.2875 0.2521 0.3042 IR Inten -- 43.5552 0.5051 0.9868 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.02 0.03 -0.03 0.02 0.08 0.08 -0.01 0.10 2 6 0.04 0.00 -0.04 0.03 0.14 0.06 0.01 -0.10 0.08 3 6 0.04 0.00 -0.04 -0.03 0.14 -0.06 -0.01 -0.10 -0.08 4 6 0.06 0.02 0.03 0.03 0.02 -0.08 -0.08 -0.01 -0.10 5 6 0.03 0.00 -0.03 0.06 -0.09 0.09 0.07 0.07 0.14 6 6 0.03 0.00 -0.03 -0.06 -0.09 -0.09 -0.07 0.07 -0.14 7 1 0.10 -0.02 0.13 -0.12 0.02 0.15 0.20 -0.01 0.14 8 1 0.10 0.02 0.13 0.12 0.02 -0.15 -0.20 -0.01 -0.14 9 1 0.03 0.00 -0.04 0.19 -0.14 0.29 0.22 0.09 0.49 10 1 0.02 0.00 -0.04 -0.19 -0.14 -0.29 -0.22 0.09 -0.49 11 6 -0.07 0.22 0.04 0.11 -0.04 -0.07 -0.11 0.03 -0.02 12 1 0.05 0.46 0.06 -0.06 -0.26 -0.14 -0.10 0.13 -0.04 13 1 -0.26 0.21 0.21 0.35 -0.06 -0.18 -0.21 0.03 0.03 14 6 -0.07 -0.22 0.04 -0.11 -0.04 0.07 0.11 0.03 0.02 15 1 0.05 -0.46 0.06 0.06 -0.26 0.14 0.10 0.13 0.04 16 16 -0.11 0.00 -0.09 0.00 0.00 0.00 0.00 -0.01 0.00 17 1 -0.26 -0.21 0.21 -0.35 -0.06 0.18 0.21 0.03 -0.03 18 8 0.14 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.14 0.00 0.00 0.00 0.00 0.00 0.00 13 14 15 A A A Frequencies -- 449.3782 486.4197 558.3808 Red. masses -- 2.9860 4.8343 6.7785 Frc consts -- 0.3553 0.6739 1.2452 IR Inten -- 47.1818 0.3646 1.1536 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.03 -0.11 -0.16 0.11 0.05 0.05 0.35 -0.01 2 6 0.10 0.01 0.23 -0.18 -0.02 0.09 -0.16 0.02 0.05 3 6 0.10 -0.01 0.23 0.18 -0.02 -0.09 -0.16 -0.02 0.05 4 6 -0.05 -0.03 -0.11 0.16 0.11 -0.05 0.05 -0.35 -0.01 5 6 0.04 0.00 0.03 0.14 0.13 -0.10 0.25 -0.02 -0.12 6 6 0.04 0.00 0.03 -0.14 0.13 0.10 0.25 0.02 -0.12 7 1 -0.24 0.03 -0.49 -0.08 0.10 -0.02 0.06 0.33 0.03 8 1 -0.24 -0.03 -0.49 0.08 0.10 0.02 0.06 -0.33 0.03 9 1 -0.01 0.01 -0.05 0.17 -0.02 -0.19 0.14 0.20 -0.05 10 1 -0.01 -0.01 -0.06 -0.17 -0.02 0.19 0.14 -0.20 -0.05 11 6 0.00 0.03 -0.04 -0.12 -0.17 0.06 -0.14 -0.05 0.08 12 1 -0.02 -0.09 -0.01 -0.28 -0.35 -0.03 -0.15 -0.06 0.08 13 1 -0.06 0.09 -0.30 0.09 -0.19 0.00 -0.12 -0.06 0.10 14 6 0.00 -0.03 -0.04 0.12 -0.17 -0.06 -0.14 0.05 0.08 15 1 -0.02 0.09 -0.01 0.28 -0.35 0.03 -0.15 0.06 0.08 16 16 -0.05 0.00 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 17 1 -0.05 -0.09 -0.30 -0.09 -0.19 0.00 -0.12 0.06 0.10 18 8 0.04 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 19 8 -0.02 0.00 0.04 0.00 0.00 0.00 0.01 0.00 0.00 16 17 18 A A A Frequencies -- 708.2522 729.7642 741.6213 Red. masses -- 3.1379 1.1336 1.0745 Frc consts -- 0.9274 0.3557 0.3482 IR Inten -- 0.0293 3.3390 0.0051 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 -0.04 -0.02 0.01 -0.02 -0.01 0.00 0.01 2 6 0.12 -0.03 0.26 0.00 0.00 -0.01 0.01 0.00 0.02 3 6 -0.12 -0.03 -0.26 0.00 0.00 -0.01 -0.01 0.00 -0.02 4 6 0.00 -0.02 0.04 -0.02 -0.01 -0.02 0.01 0.00 -0.01 5 6 -0.04 0.00 -0.06 -0.01 0.00 -0.01 0.02 0.01 0.00 6 6 0.04 0.00 0.06 -0.01 0.00 -0.01 -0.02 0.01 0.00 7 1 -0.20 -0.01 -0.53 0.09 0.00 0.22 0.02 0.00 0.06 8 1 0.20 -0.01 0.53 0.09 0.00 0.22 -0.02 0.00 -0.06 9 1 -0.06 0.03 -0.07 0.09 0.00 0.21 0.02 -0.01 -0.01 10 1 0.06 0.03 0.07 0.09 0.00 0.21 -0.02 -0.01 0.01 11 6 -0.02 0.04 -0.03 0.02 -0.02 0.05 0.02 -0.01 0.04 12 1 -0.16 -0.06 -0.12 0.27 -0.15 0.31 0.28 -0.17 0.34 13 1 0.02 0.06 -0.17 -0.18 0.10 -0.38 -0.22 0.13 -0.45 14 6 0.02 0.04 0.03 0.02 0.02 0.05 -0.02 -0.01 -0.04 15 1 0.16 -0.06 0.12 0.27 0.15 0.32 -0.28 -0.17 -0.34 16 16 0.00 0.00 0.00 -0.02 0.00 -0.02 0.00 0.01 0.00 17 1 -0.02 0.06 0.17 -0.19 -0.10 -0.38 0.22 0.13 0.45 18 8 0.00 0.00 0.00 0.01 0.00 -0.03 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 19 20 21 A A A Frequencies -- 813.0316 820.6427 859.6014 Red. masses -- 1.2593 5.6153 2.7347 Frc consts -- 0.4905 2.2281 1.1906 IR Inten -- 74.0556 2.3794 6.3393 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 0.06 -0.06 -0.22 0.03 -0.09 0.14 0.05 2 6 -0.02 0.00 -0.05 0.11 -0.01 -0.05 0.03 0.13 -0.05 3 6 -0.02 0.00 -0.05 -0.11 -0.01 0.05 0.03 -0.13 -0.05 4 6 0.03 0.00 0.06 0.06 -0.22 -0.03 -0.09 -0.14 0.05 5 6 0.02 0.00 0.05 0.27 0.16 -0.13 -0.05 -0.03 0.03 6 6 0.02 0.00 0.05 -0.27 0.16 0.13 -0.05 0.03 0.03 7 1 -0.12 0.00 -0.26 0.06 -0.20 -0.09 -0.20 0.14 0.09 8 1 -0.12 0.00 -0.26 -0.06 -0.20 0.09 -0.20 -0.14 0.09 9 1 -0.24 0.00 -0.49 0.29 0.05 -0.14 -0.14 0.10 0.01 10 1 -0.24 0.00 -0.49 -0.29 0.05 0.14 -0.14 -0.10 0.01 11 6 0.00 -0.03 0.02 0.14 0.05 -0.08 0.10 0.10 -0.03 12 1 0.20 -0.04 0.20 0.22 0.25 -0.07 0.13 -0.14 0.07 13 1 -0.13 0.02 -0.11 0.06 0.03 0.09 0.53 0.02 0.04 14 6 0.00 0.03 0.02 -0.14 0.05 0.08 0.10 -0.10 -0.03 15 1 0.20 0.04 0.20 -0.22 0.25 0.07 0.13 0.14 0.07 16 16 -0.01 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 -0.01 17 1 -0.13 -0.02 -0.11 -0.06 0.03 -0.09 0.53 -0.02 0.04 18 8 0.01 0.00 -0.02 0.00 0.00 0.00 0.01 0.00 -0.02 19 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.01 22 23 24 A A A Frequencies -- 894.3065 944.4872 955.8811 Red. masses -- 1.4647 1.5138 1.6196 Frc consts -- 0.6902 0.7956 0.8719 IR Inten -- 1.1348 5.6649 7.1997 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.03 -0.10 0.02 -0.06 -0.05 -0.04 0.09 0.00 2 6 0.03 0.00 0.06 -0.02 0.01 -0.01 0.04 -0.02 0.05 3 6 -0.03 0.00 -0.06 -0.02 -0.01 -0.01 -0.04 -0.02 -0.05 4 6 0.03 -0.03 0.10 0.02 0.06 -0.05 0.04 0.09 0.00 5 6 0.03 0.01 0.06 0.04 0.02 0.02 0.02 -0.02 0.03 6 6 -0.03 0.01 -0.06 0.04 -0.02 0.02 -0.02 -0.02 -0.03 7 1 0.27 -0.03 0.48 0.13 -0.06 0.15 -0.05 0.08 0.11 8 1 -0.27 -0.03 -0.48 0.13 0.06 0.15 0.05 0.08 -0.11 9 1 -0.16 0.03 -0.31 -0.04 -0.04 -0.22 -0.03 -0.14 -0.20 10 1 0.16 0.03 0.31 -0.04 0.04 -0.22 0.03 -0.14 0.20 11 6 -0.01 0.03 0.01 -0.05 0.07 0.07 0.04 -0.07 -0.07 12 1 -0.14 -0.08 -0.08 -0.30 -0.39 -0.01 0.30 0.39 0.01 13 1 0.11 0.02 -0.06 0.32 0.05 -0.20 -0.33 -0.06 0.21 14 6 0.01 0.03 -0.01 -0.05 -0.07 0.07 -0.04 -0.07 0.07 15 1 0.14 -0.08 0.08 -0.30 0.39 -0.01 -0.30 0.39 -0.01 16 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 -0.11 0.02 0.06 0.32 -0.05 -0.20 0.33 -0.06 -0.21 18 8 0.00 0.00 0.00 0.01 0.00 -0.03 0.00 0.00 0.00 19 8 0.00 0.00 0.00 -0.02 0.00 0.01 0.00 0.00 0.00 25 26 27 A A A Frequencies -- 956.6015 976.1581 985.6478 Red. masses -- 1.6700 2.8861 1.6946 Frc consts -- 0.9004 1.6203 0.9700 IR Inten -- 21.6610 194.6551 0.0185 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.04 -0.08 -0.04 0.00 -0.07 -0.05 0.01 -0.08 2 6 0.01 0.00 0.01 0.03 -0.02 0.05 0.01 0.00 0.03 3 6 0.01 0.00 0.01 0.03 0.02 0.05 -0.01 0.00 -0.03 4 6 -0.06 -0.04 -0.08 -0.04 0.00 -0.07 0.05 0.01 0.08 5 6 0.02 -0.01 0.07 0.02 -0.01 0.04 -0.06 0.00 -0.13 6 6 0.02 0.01 0.07 0.02 0.01 0.04 0.06 0.00 0.13 7 1 0.17 0.03 0.43 0.19 -0.01 0.31 0.15 0.01 0.33 8 1 0.17 -0.03 0.43 0.19 0.01 0.31 -0.15 0.01 -0.33 9 1 -0.19 0.03 -0.32 -0.08 -0.01 -0.17 0.26 -0.03 0.51 10 1 -0.19 -0.03 -0.32 -0.08 0.01 -0.17 -0.26 -0.03 -0.51 11 6 0.04 0.00 -0.02 -0.03 -0.05 -0.05 0.01 -0.01 -0.01 12 1 -0.04 0.21 -0.16 0.25 0.06 0.17 0.02 0.07 -0.03 13 1 -0.18 0.05 -0.08 0.02 -0.15 0.39 -0.06 0.00 0.02 14 6 0.04 0.00 -0.02 -0.03 0.05 -0.05 -0.01 -0.01 0.01 15 1 -0.04 -0.21 -0.16 0.25 -0.06 0.17 -0.02 0.07 0.03 16 16 -0.01 0.00 -0.01 0.05 0.00 0.04 0.00 0.00 0.00 17 1 -0.18 -0.05 -0.08 0.02 0.15 0.39 0.06 0.00 -0.02 18 8 -0.03 0.00 0.09 0.07 0.00 -0.20 0.00 0.00 0.00 19 8 0.07 0.00 -0.04 -0.19 0.00 0.09 0.00 0.00 0.00 28 29 30 A A A Frequencies -- 1025.0110 1049.1312 1103.4859 Red. masses -- 1.7372 1.1962 1.8019 Frc consts -- 1.0754 0.7757 1.2927 IR Inten -- 38.8343 2.1837 3.3187 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.03 0.02 0.00 -0.01 -0.01 -0.02 -0.06 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 0.00 -0.03 0.00 0.00 -0.03 -0.01 -0.04 0.01 4 6 -0.01 -0.03 0.02 0.00 -0.01 0.01 -0.02 0.06 0.01 5 6 -0.01 0.00 0.00 -0.01 0.00 0.00 0.08 0.15 -0.03 6 6 -0.01 0.00 0.00 0.01 0.00 0.00 0.08 -0.15 -0.03 7 1 -0.09 0.03 -0.05 0.03 -0.01 0.01 -0.53 -0.06 0.27 8 1 -0.09 -0.03 -0.05 -0.03 -0.01 -0.01 -0.53 0.06 0.27 9 1 -0.02 0.05 0.03 -0.01 0.03 0.02 -0.02 0.31 0.01 10 1 -0.02 -0.05 0.03 0.01 0.03 -0.02 -0.02 -0.31 0.01 11 6 0.07 0.02 0.04 -0.06 0.02 -0.06 0.00 -0.01 -0.01 12 1 -0.30 0.19 -0.35 0.32 -0.22 0.38 0.05 0.03 0.02 13 1 -0.25 0.15 -0.35 0.29 -0.11 0.31 -0.04 -0.01 0.03 14 6 0.07 -0.02 0.04 0.06 0.02 0.06 0.00 0.01 -0.01 15 1 -0.30 -0.19 -0.35 -0.32 -0.22 -0.38 0.05 -0.03 0.02 16 16 0.06 0.00 0.04 0.00 0.01 0.00 0.00 0.00 0.00 17 1 -0.25 -0.15 -0.35 -0.29 -0.11 -0.31 -0.04 0.01 0.03 18 8 0.03 0.00 -0.09 0.00 0.00 0.00 0.00 0.00 0.00 19 8 -0.11 0.00 0.05 0.00 0.00 0.00 0.00 0.00 0.00 31 32 33 A A A Frequencies -- 1165.0113 1193.3456 1223.0478 Red. masses -- 1.3487 1.0584 17.7555 Frc consts -- 1.0785 0.8880 15.6484 IR Inten -- 11.2370 1.5523 220.8530 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.07 0.00 -0.02 -0.01 0.01 0.00 0.01 0.00 2 6 -0.04 0.07 0.03 0.02 -0.04 -0.01 0.00 -0.01 0.01 3 6 0.04 0.07 -0.03 0.02 0.04 -0.01 0.00 0.01 0.01 4 6 0.00 -0.07 0.00 -0.02 0.01 0.01 0.00 -0.01 0.00 5 6 -0.01 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 6 6 0.01 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 7 1 -0.30 -0.05 0.15 0.26 -0.02 -0.13 0.00 0.01 0.02 8 1 0.30 -0.06 -0.15 0.26 0.02 -0.13 0.00 -0.01 0.02 9 1 -0.24 0.51 0.11 -0.26 0.57 0.13 0.01 -0.02 0.01 10 1 0.24 0.51 -0.11 -0.26 -0.57 0.13 0.01 0.02 0.01 11 6 -0.01 -0.05 -0.01 -0.01 0.00 0.00 0.02 0.01 -0.01 12 1 0.03 0.05 0.01 -0.01 -0.04 0.01 -0.13 0.13 -0.19 13 1 -0.17 -0.03 0.06 0.03 0.00 0.00 -0.05 0.02 -0.02 14 6 0.01 -0.05 0.01 -0.01 0.00 0.00 0.02 -0.01 -0.01 15 1 -0.03 0.05 -0.01 -0.01 0.04 0.01 -0.13 -0.13 -0.19 16 16 0.00 0.00 0.00 0.00 0.00 0.00 -0.32 0.00 0.38 17 1 0.17 -0.03 -0.06 0.03 0.00 0.00 -0.05 -0.02 -0.02 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.15 0.00 -0.54 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.49 0.00 -0.20 34 35 36 A A A Frequencies -- 1268.8004 1304.6623 1314.0362 Red. masses -- 1.3217 1.1455 1.1772 Frc consts -- 1.2536 1.1488 1.1976 IR Inten -- 0.0134 13.4339 56.2490 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.03 0.00 0.04 -0.03 -0.02 -0.01 -0.02 0.00 2 6 0.05 -0.08 -0.03 0.02 0.05 0.00 -0.06 0.01 0.03 3 6 -0.05 -0.08 0.03 -0.02 0.05 0.00 -0.06 -0.01 0.03 4 6 -0.01 0.03 0.00 -0.04 -0.03 0.02 -0.01 0.02 0.00 5 6 0.00 0.03 0.00 0.00 0.02 0.00 0.01 0.05 -0.01 6 6 0.00 0.03 0.00 0.00 0.02 0.00 0.01 -0.05 -0.01 7 1 -0.61 0.04 0.29 0.00 -0.02 0.00 0.18 -0.02 -0.09 8 1 0.61 0.04 -0.29 0.00 -0.02 0.00 0.18 0.02 -0.09 9 1 0.05 -0.07 -0.02 0.10 -0.20 -0.05 0.05 -0.03 -0.02 10 1 -0.05 -0.07 0.02 -0.10 -0.20 0.05 0.05 0.03 -0.02 11 6 0.00 0.03 0.01 0.01 0.00 -0.01 -0.02 -0.01 0.00 12 1 -0.05 -0.12 0.00 -0.15 -0.39 0.02 0.19 0.45 0.00 13 1 0.07 0.01 0.00 -0.43 -0.01 0.28 0.38 0.01 -0.26 14 6 0.00 0.03 -0.01 -0.01 0.00 0.01 -0.02 0.01 0.00 15 1 0.05 -0.12 0.00 0.15 -0.39 -0.02 0.19 -0.45 0.00 16 16 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 17 1 -0.07 0.01 0.00 0.43 -0.01 -0.28 0.38 -0.01 -0.26 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 38 39 A A A Frequencies -- 1354.7706 1381.8944 1449.2784 Red. masses -- 2.0063 1.9507 6.6440 Frc consts -- 2.1695 2.1948 8.2221 IR Inten -- 0.1104 1.9399 28.8247 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 -0.08 -0.05 -0.06 0.00 0.03 0.19 -0.11 -0.10 2 6 -0.06 0.08 0.04 -0.05 0.07 0.02 -0.17 0.36 0.08 3 6 0.06 0.08 -0.04 -0.05 -0.07 0.02 -0.17 -0.36 0.08 4 6 -0.10 -0.08 0.05 -0.06 0.00 0.03 0.19 0.11 -0.10 5 6 -0.04 0.07 0.02 0.02 0.15 -0.01 -0.03 -0.17 0.02 6 6 0.04 0.07 -0.02 0.02 -0.15 -0.01 -0.03 0.17 0.02 7 1 -0.19 -0.05 0.09 0.47 -0.02 -0.23 0.02 -0.04 0.00 8 1 0.19 -0.05 -0.09 0.47 0.02 -0.23 0.02 0.04 0.00 9 1 0.20 -0.45 -0.10 0.13 -0.14 -0.06 -0.22 0.31 0.11 10 1 -0.20 -0.45 0.10 0.13 0.14 -0.06 -0.22 -0.31 0.11 11 6 -0.06 -0.06 0.01 0.07 0.04 -0.03 0.04 -0.02 -0.02 12 1 0.10 0.31 0.02 -0.01 -0.21 0.01 0.02 0.07 -0.02 13 1 0.17 -0.04 -0.14 -0.26 0.04 0.17 -0.26 0.03 0.10 14 6 0.06 -0.06 -0.01 0.07 -0.04 -0.03 0.04 0.02 -0.02 15 1 -0.10 0.31 -0.02 -0.01 0.21 0.01 0.02 -0.07 -0.02 16 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 -0.17 -0.04 0.14 -0.26 -0.04 0.17 -0.26 -0.03 0.10 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 1531.8876 1640.4596 1651.7493 Red. masses -- 6.9948 9.5777 9.8624 Frc consts -- 9.6712 15.1860 15.8534 IR Inten -- 73.8093 3.5810 2.3489 Atom AN X Y Z X Y Z X Y Z 1 6 -0.16 -0.05 0.07 0.00 0.05 -0.01 0.29 0.21 -0.14 2 6 0.28 0.26 -0.09 0.43 0.17 -0.16 0.14 0.06 -0.05 3 6 0.28 -0.26 -0.09 -0.43 0.17 0.16 0.14 -0.06 -0.05 4 6 -0.16 0.05 0.07 0.00 0.05 0.01 0.29 -0.21 -0.14 5 6 0.08 -0.02 -0.04 0.08 -0.05 -0.04 -0.28 0.32 0.14 6 6 0.08 0.02 -0.04 -0.09 -0.05 0.04 -0.28 -0.32 0.14 7 1 0.24 -0.04 -0.09 0.09 0.03 -0.03 0.04 0.18 -0.01 8 1 0.24 0.04 -0.09 -0.09 0.03 0.03 0.04 -0.18 -0.01 9 1 0.10 -0.08 -0.04 0.00 0.12 -0.01 -0.19 0.04 0.10 10 1 0.10 0.08 -0.04 0.00 0.12 0.01 -0.19 -0.04 0.10 11 6 -0.17 -0.19 0.11 -0.31 -0.19 0.11 -0.13 -0.07 0.05 12 1 -0.24 0.21 -0.14 -0.18 0.12 0.07 -0.08 0.04 0.04 13 1 -0.09 -0.12 -0.06 0.06 -0.17 -0.06 0.01 -0.06 -0.03 14 6 -0.17 0.19 0.11 0.31 -0.19 -0.11 -0.13 0.07 0.05 15 1 -0.24 -0.21 -0.14 0.18 0.12 -0.07 -0.08 -0.04 0.04 16 16 -0.02 0.00 -0.02 0.00 0.01 0.00 0.00 0.00 0.00 17 1 -0.09 0.12 -0.06 -0.06 -0.17 0.06 0.01 0.07 -0.03 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1729.2306 2698.7282 2702.1278 Red. masses -- 9.5876 1.0940 1.0952 Frc consts -- 16.8914 4.6943 4.7117 IR Inten -- 0.4874 17.2514 90.1530 Atom AN X Y Z X Y Z X Y Z 1 6 0.37 0.16 -0.18 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 0.10 0.00 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.37 0.16 0.18 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 -0.33 -0.22 0.16 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.08 0.17 0.03 0.00 -0.03 0.00 0.00 0.02 0.00 8 1 0.08 0.17 -0.03 0.00 -0.03 0.00 0.00 -0.02 0.00 9 1 0.03 0.27 -0.02 0.01 0.01 0.00 0.00 0.00 0.00 10 1 -0.03 0.27 0.02 -0.01 0.01 0.00 0.00 0.00 0.00 11 6 0.01 0.02 -0.01 0.03 -0.04 -0.04 -0.03 0.04 0.04 12 1 0.01 0.00 0.02 -0.39 0.15 0.43 0.38 -0.14 -0.41 13 1 -0.01 0.02 0.00 0.07 0.36 0.07 -0.07 -0.38 -0.07 14 6 -0.01 0.02 0.01 -0.03 -0.04 0.04 -0.03 -0.04 0.04 15 1 -0.01 0.00 -0.02 0.39 0.15 -0.42 0.38 0.14 -0.42 16 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.01 0.02 0.00 -0.07 0.36 -0.07 -0.07 0.38 -0.07 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 2744.0380 2748.4248 2753.7140 Red. masses -- 1.0696 1.0690 1.0716 Frc consts -- 4.7450 4.7575 4.7877 IR Inten -- 43.3529 53.1921 59.0529 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 0.00 0.00 -0.04 0.00 0.00 -0.04 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 -0.03 0.00 0.00 0.04 0.00 0.00 -0.04 0.00 5 6 0.03 0.02 -0.02 -0.03 -0.01 0.01 -0.03 -0.02 0.01 6 6 -0.03 0.02 0.02 -0.03 0.01 0.01 0.03 -0.02 -0.01 7 1 0.01 0.46 0.00 0.01 0.57 0.00 0.01 0.51 0.00 8 1 -0.01 0.46 0.00 0.01 -0.57 0.00 -0.01 0.51 0.00 9 1 -0.42 -0.24 0.21 0.33 0.19 -0.16 0.36 0.20 -0.17 10 1 0.42 -0.24 -0.21 0.33 -0.19 -0.16 -0.36 0.20 0.17 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 12 1 -0.02 0.01 0.02 -0.03 0.01 0.03 -0.08 0.04 0.09 13 1 0.00 0.01 0.00 0.00 -0.03 -0.01 -0.02 -0.16 -0.04 14 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 15 1 0.02 0.01 -0.02 -0.03 -0.01 0.03 0.08 0.04 -0.09 16 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 0.01 0.00 0.00 0.03 -0.01 0.02 -0.16 0.04 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 2761.0165 2761.6584 2770.5828 Red. masses -- 1.0554 1.0757 1.0577 Frc consts -- 4.7403 4.8336 4.7838 IR Inten -- 421.0360 249.1916 21.1312 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 0.00 0.03 0.00 0.00 -0.02 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 -0.01 0.00 0.00 -0.03 0.00 0.00 0.02 0.00 5 6 -0.01 -0.01 0.00 -0.04 -0.02 0.02 0.01 0.01 -0.01 6 6 0.01 -0.01 0.00 -0.04 0.02 0.02 0.01 -0.01 -0.01 7 1 0.00 0.15 0.00 -0.01 -0.36 0.00 0.00 0.20 0.00 8 1 0.00 0.15 0.00 -0.01 0.36 0.00 0.00 -0.20 0.00 9 1 0.10 0.06 -0.05 0.43 0.25 -0.21 -0.16 -0.09 0.08 10 1 -0.10 0.06 0.05 0.43 -0.25 -0.21 -0.16 0.09 0.08 11 6 -0.02 -0.03 0.01 -0.01 -0.01 0.01 -0.02 -0.03 0.01 12 1 0.23 -0.11 -0.26 0.11 -0.05 -0.12 0.23 -0.11 -0.26 13 1 0.07 0.56 0.12 0.03 0.22 0.05 0.06 0.52 0.12 14 6 0.02 -0.03 -0.01 -0.01 0.01 0.01 -0.02 0.03 0.01 15 1 -0.23 -0.11 0.26 0.11 0.05 -0.12 0.23 0.11 -0.26 16 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 -0.07 0.55 -0.12 0.03 -0.23 0.05 0.06 -0.52 0.12 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 16 and mass 31.97207 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 8 and mass 15.99491 Atom 19 has atomic number 8 and mass 15.99491 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 899.665632573.863492756.81630 X 0.99977 -0.00001 -0.02125 Y 0.00001 1.00000 -0.00007 Z 0.02125 0.00007 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) 0.09627 0.03365 0.03142 Rotational constants (GHZ): 2.00601 0.70118 0.65465 1 imaginary frequencies ignored. Zero-point vibrational energy 345412.9 (Joules/Mol) 82.55566 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 106.08 112.24 141.19 216.08 238.21 (Kelvin) 327.76 347.97 414.08 527.17 590.17 636.80 646.55 699.85 803.38 1019.02 1049.97 1067.03 1169.77 1180.72 1236.77 1286.71 1358.90 1375.30 1376.33 1404.47 1418.13 1474.76 1509.46 1587.67 1676.19 1716.96 1759.69 1825.52 1877.12 1890.60 1949.21 1988.24 2085.19 2204.04 2360.25 2376.50 2487.97 3882.86 3887.75 3948.05 3954.37 3961.98 3972.48 3973.41 3986.25 Zero-point correction= 0.131561 (Hartree/Particle) Thermal correction to Energy= 0.141998 Thermal correction to Enthalpy= 0.142942 Thermal correction to Gibbs Free Energy= 0.095072 Sum of electronic and zero-point Energies= 0.135562 Sum of electronic and thermal Energies= 0.145999 Sum of electronic and thermal Enthalpies= 0.146944 Sum of electronic and thermal Free Energies= 0.099073 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 89.105 38.330 100.752 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 30.236 Vibrational 87.328 32.368 29.251 Vibration 1 0.599 1.966 4.051 Vibration 2 0.599 1.964 3.940 Vibration 3 0.604 1.950 3.491 Vibration 4 0.618 1.902 2.670 Vibration 5 0.624 1.885 2.485 Vibration 6 0.651 1.799 1.896 Vibration 7 0.658 1.776 1.789 Vibration 8 0.685 1.696 1.487 Vibration 9 0.739 1.541 1.095 Vibration 10 0.774 1.448 0.926 Vibration 11 0.802 1.377 0.818 Vibration 12 0.808 1.362 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 0.186284D-43 -43.729824 -100.691642 Total V=0 0.607888D+17 16.783824 38.646182 Vib (Bot) 0.240590D-57 -57.618722 -132.672011 Vib (Bot) 1 0.279586D+01 0.446515 1.028138 Vib (Bot) 2 0.264084D+01 0.421742 0.971098 Vib (Bot) 3 0.209205D+01 0.320573 0.738146 Vib (Bot) 4 0.135007D+01 0.130357 0.300157 Vib (Bot) 5 0.121897D+01 0.085992 0.198003 Vib (Bot) 6 0.865417D+00 -0.062775 -0.144544 Vib (Bot) 7 0.810072D+00 -0.091476 -0.210632 Vib (Bot) 8 0.665266D+00 -0.177005 -0.407569 Vib (Bot) 9 0.498101D+00 -0.302683 -0.696953 Vib (Bot) 10 0.431261D+00 -0.365260 -0.841042 Vib (Bot) 11 0.389769D+00 -0.409192 -0.942200 Vib (Bot) 12 0.381803D+00 -0.418161 -0.962851 Vib (Bot) 13 0.341934D+00 -0.466058 -1.073139 Vib (Bot) 14 0.278784D+00 -0.554733 -1.277319 Vib (V=0) 0.785102D+03 2.894926 6.665813 Vib (V=0) 1 0.334021D+01 0.523774 1.206034 Vib (V=0) 2 0.318776D+01 0.503485 1.159318 Vib (V=0) 3 0.265097D+01 0.423405 0.974927 Vib (V=0) 4 0.193968D+01 0.287731 0.662525 Vib (V=0) 5 0.181753D+01 0.259481 0.597477 Vib (V=0) 6 0.149947D+01 0.175939 0.405114 Vib (V=0) 7 0.145195D+01 0.161953 0.372910 Vib (V=0) 8 0.133221D+01 0.124574 0.286841 Vib (V=0) 9 0.120577D+01 0.081263 0.187114 Vib (V=0) 10 0.116029D+01 0.064567 0.148672 Vib (V=0) 11 0.113397D+01 0.054602 0.125726 Vib (V=0) 12 0.112911D+01 0.052734 0.121425 Vib (V=0) 13 0.110574D+01 0.043652 0.100513 Vib (V=0) 14 0.107247D+01 0.030385 0.069963 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.904448D+06 5.956384 13.715080 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000035804 -0.000001477 -0.000033074 2 6 -0.000096991 -0.000075186 0.000042794 3 6 -0.000102908 0.000075938 0.000048240 4 6 0.000036391 0.000003385 -0.000032290 5 6 -0.000019834 0.000039965 0.000007342 6 6 -0.000018896 -0.000040599 0.000006242 7 1 0.000000446 -0.000000611 0.000001063 8 1 0.000000508 0.000000573 0.000001407 9 1 0.000001373 0.000000331 0.000000780 10 1 0.000001249 -0.000000290 0.000000784 11 6 0.000163901 -0.000002517 0.000053162 12 1 -0.000018494 0.000008325 -0.000026517 13 1 -0.000006834 0.000004773 -0.000006247 14 6 0.000170095 -0.000000943 0.000055462 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.00000148,0.00003307,0.00009699,0.00007519,-0.00004279,0.00010291,-0.0 0007594,-0.00004824,-0.00003639,-0.00000338,0.00003229,0.00001983,-0.0 0003997,-0.00000734,0.00001890,0.00004060,-0.00000624,-0.00000045,0.00 000061,-0.00000106,-0.00000051,-0.00000057,-0.00000141,-0.00000137,-0. 00000033,-0.00000078,-0.00000125,0.00000029,-0.00000078,-0.00016390,0. 00000252,-0.00005316,0.00001849,-0.00000832,0.00002652,0.00000683,-0.0 0000477,0.00000625,-0.00017009,0.00000094,-0.00005546,0.00001858,0.000 00658,0.00003101,0.00011471,-0.00000563,0.00006591,0.00000680,0.000005 78,0.00000610,-0.00001153,0.00000287,0.00001107,0.00001724,0.00000208, 0.00000506|||@ I CLAIM NOT TO HAVE CONTROLLED EVENTS, BUT CONFESS PLAINLY THAT EVENTS HAVE CONTROLLED ME. A. LINCOLN Job cpu time: 0 days 0 hours 0 minutes 14.0 seconds. File lengths (MBytes): RWF= 31 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 02 14:13:56 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=1,25=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=2,8=2,9=2,10=2,18=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: "\\icnas3.cc.ic.ac.uk\ja1915\ChelatropicTSOptPM6.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.8048867869,1.4093047142,-0.034219036 C,0,-0.6587080304,0.7412322097,-0.637213278 C,0,-0.6521077189,-0.7182878623,-0.6627574663 C,0,-1.7921556907,-1.4173814057,-0.0837728237 C,0,-2.8443709303,-0.7415593765,0.4377005631 C,0,-2.8508861589,0.7061711732,0.4630924244 H,0,-1.7920494825,2.498955734,-0.0153663454 H,0,-1.7695136667,-2.5068630843,-0.1031482781 H,0,-3.7070909261,-1.260674713,0.8540157772 H,0,-3.7181657478,1.2025855715,0.8972392983 C,0,0.4783150488,1.4354832579,-0.9749318846 H,0,1.1685971284,1.1316904073,-1.7562093018 H,0,0.591194528,2.483979921,-0.7239411449 C,0,0.4910918037,-1.3899991135,-1.0243039355 H,0,1.1786245183,-1.0528273985,-1.7942157057 S,0,1.815479472,0.0052685239,0.3551799714 H,0,0.6134733102,-2.4455636184,-0.8100983893 O,0,1.4316977214,-0.0201134177,1.7262423278 O,0,3.1286716087,0.0210114774,-0.1998447729 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4573 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3549 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0899 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4598 calculate D2E/DX2 analytically ! ! R5 R(2,11) 1.3744 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4573 calculate D2E/DX2 analytically ! ! R7 R(3,14) 1.3743 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.3549 calculate D2E/DX2 analytically ! ! R9 R(4,8) 1.0899 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.448 calculate D2E/DX2 analytically ! ! R11 R(5,9) 1.0895 calculate D2E/DX2 analytically ! ! R12 R(6,10) 1.0895 calculate D2E/DX2 analytically ! ! R13 R(11,12) 1.0859 calculate D2E/DX2 analytically ! ! R14 R(11,13) 1.084 calculate D2E/DX2 analytically ! ! R15 R(11,16) 2.367 calculate D2E/DX2 analytically ! ! R16 R(12,16) 2.479 calculate D2E/DX2 analytically ! ! R17 R(14,15) 1.0859 calculate D2E/DX2 analytically ! ! R18 R(14,16) 2.3672 calculate D2E/DX2 analytically ! ! R19 R(14,17) 1.084 calculate D2E/DX2 analytically ! ! R20 R(15,16) 2.4789 calculate D2E/DX2 analytically ! ! R21 R(16,18) 1.424 calculate D2E/DX2 analytically ! ! R22 R(16,19) 1.4258 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 121.4102 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 117.1443 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 121.438 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 117.9799 calculate D2E/DX2 analytically ! ! A5 A(1,2,11) 121.3858 calculate D2E/DX2 analytically ! ! A6 A(3,2,11) 119.8032 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 117.9796 calculate D2E/DX2 analytically ! ! A8 A(2,3,14) 119.8041 calculate D2E/DX2 analytically ! ! A9 A(4,3,14) 121.3854 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 121.4102 calculate D2E/DX2 analytically ! ! A11 A(3,4,8) 117.1441 calculate D2E/DX2 analytically ! ! A12 A(5,4,8) 121.4381 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 120.5939 calculate D2E/DX2 analytically ! ! A14 A(4,5,9) 121.6231 calculate D2E/DX2 analytically ! ! A15 A(6,5,9) 117.7824 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 120.5939 calculate D2E/DX2 analytically ! ! A17 A(1,6,10) 121.623 calculate D2E/DX2 analytically ! ! A18 A(5,6,10) 117.7824 calculate D2E/DX2 analytically ! ! A19 A(2,11,12) 124.1513 calculate D2E/DX2 analytically ! ! A20 A(2,11,13) 121.1881 calculate D2E/DX2 analytically ! ! A21 A(2,11,16) 91.3784 calculate D2E/DX2 analytically ! ! A22 A(12,11,13) 111.7766 calculate D2E/DX2 analytically ! ! A23 A(13,11,16) 113.297 calculate D2E/DX2 analytically ! ! A24 A(3,14,15) 124.1546 calculate D2E/DX2 analytically ! ! A25 A(3,14,16) 91.3751 calculate D2E/DX2 analytically ! ! A26 A(3,14,17) 121.1883 calculate D2E/DX2 analytically ! ! A27 A(15,14,17) 111.776 calculate D2E/DX2 analytically ! ! A28 A(16,14,17) 113.3052 calculate D2E/DX2 analytically ! ! A29 A(11,16,14) 73.2988 calculate D2E/DX2 analytically ! ! A30 A(11,16,15) 68.0088 calculate D2E/DX2 analytically ! ! A31 A(11,16,18) 113.5513 calculate D2E/DX2 analytically ! ! A32 A(11,16,19) 107.1511 calculate D2E/DX2 analytically ! ! A33 A(12,16,14) 68.0063 calculate D2E/DX2 analytically ! ! A34 A(12,16,15) 52.2954 calculate D2E/DX2 analytically ! ! A35 A(12,16,18) 139.2739 calculate D2E/DX2 analytically ! ! A36 A(12,16,19) 84.4777 calculate D2E/DX2 analytically ! ! A37 A(14,16,18) 113.5653 calculate D2E/DX2 analytically ! ! A38 A(14,16,19) 107.1548 calculate D2E/DX2 analytically ! ! A39 A(15,16,18) 139.2877 calculate D2E/DX2 analytically ! ! A40 A(15,16,19) 84.4797 calculate D2E/DX2 analytically ! ! A41 A(18,16,19) 128.5536 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -1.4556 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,11) -170.9934 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 179.5293 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,11) 9.9915 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 1.4904 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,10) -178.8003 calculate D2E/DX2 analytically ! ! D7 D(7,1,6,5) -179.5368 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,10) 0.1725 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) 0.0043 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,14) -169.7056 calculate D2E/DX2 analytically ! ! D11 D(11,2,3,4) 169.7135 calculate D2E/DX2 analytically ! ! D12 D(11,2,3,14) 0.0036 calculate D2E/DX2 analytically ! ! D13 D(1,2,11,12) -153.7421 calculate D2E/DX2 analytically ! ! D14 D(1,2,11,13) 5.4319 calculate D2E/DX2 analytically ! ! D15 D(1,2,11,16) 123.9224 calculate D2E/DX2 analytically ! ! D16 D(3,2,11,12) 36.9076 calculate D2E/DX2 analytically ! ! D17 D(3,2,11,13) -163.9184 calculate D2E/DX2 analytically ! ! D18 D(3,2,11,16) -45.4279 calculate D2E/DX2 analytically ! ! D19 D(2,3,4,5) 1.4496 calculate D2E/DX2 analytically ! ! D20 D(2,3,4,8) -179.5354 calculate D2E/DX2 analytically ! ! D21 D(14,3,4,5) 170.9882 calculate D2E/DX2 analytically ! ! D22 D(14,3,4,8) -9.9968 calculate D2E/DX2 analytically ! ! D23 D(2,3,14,15) -36.8995 calculate D2E/DX2 analytically ! ! D24 D(2,3,14,16) 45.418 calculate D2E/DX2 analytically ! ! D25 D(2,3,14,17) 163.9163 calculate D2E/DX2 analytically ! ! D26 D(4,3,14,15) 153.7495 calculate D2E/DX2 analytically ! ! D27 D(4,3,14,16) -123.9331 calculate D2E/DX2 analytically ! ! D28 D(4,3,14,17) -5.4347 calculate D2E/DX2 analytically ! ! D29 D(3,4,5,6) -1.49 calculate D2E/DX2 analytically ! ! D30 D(3,4,5,9) 178.8006 calculate D2E/DX2 analytically ! ! D31 D(8,4,5,6) 179.5373 calculate D2E/DX2 analytically ! ! D32 D(8,4,5,9) -0.1721 calculate D2E/DX2 analytically ! ! D33 D(4,5,6,1) 0.0013 calculate D2E/DX2 analytically ! ! D34 D(4,5,6,10) -179.7189 calculate D2E/DX2 analytically ! ! D35 D(9,5,6,1) 179.7215 calculate D2E/DX2 analytically ! ! D36 D(9,5,6,10) 0.0014 calculate D2E/DX2 analytically ! ! D37 D(2,11,16,14) 50.3903 calculate D2E/DX2 analytically ! ! D38 D(2,11,16,15) 77.1545 calculate D2E/DX2 analytically ! ! D39 D(2,11,16,18) -58.5481 calculate D2E/DX2 analytically ! ! D40 D(2,11,16,19) 153.6685 calculate D2E/DX2 analytically ! ! D41 D(13,11,16,14) 175.4439 calculate D2E/DX2 analytically ! ! D42 D(13,11,16,15) -157.7918 calculate D2E/DX2 analytically ! ! D43 D(13,11,16,18) 66.5056 calculate D2E/DX2 analytically ! ! D44 D(13,11,16,19) -81.2779 calculate D2E/DX2 analytically ! ! D45 D(3,14,16,11) -50.3891 calculate D2E/DX2 analytically ! ! D46 D(3,14,16,12) -77.1537 calculate D2E/DX2 analytically ! ! D47 D(3,14,16,18) 58.5315 calculate D2E/DX2 analytically ! ! D48 D(3,14,16,19) -153.6624 calculate D2E/DX2 analytically ! ! D49 D(17,14,16,11) -175.4439 calculate D2E/DX2 analytically ! ! D50 D(17,14,16,12) 157.7915 calculate D2E/DX2 analytically ! ! D51 D(17,14,16,18) -66.5233 calculate D2E/DX2 analytically ! ! D52 D(17,14,16,19) 81.2828 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.804887 1.409305 -0.034219 2 6 0 -0.658708 0.741232 -0.637213 3 6 0 -0.652108 -0.718288 -0.662757 4 6 0 -1.792156 -1.417381 -0.083773 5 6 0 -2.844371 -0.741559 0.437701 6 6 0 -2.850886 0.706171 0.463092 7 1 0 -1.792049 2.498956 -0.015366 8 1 0 -1.769514 -2.506863 -0.103148 9 1 0 -3.707091 -1.260675 0.854016 10 1 0 -3.718166 1.202586 0.897239 11 6 0 0.478315 1.435483 -0.974932 12 1 0 1.168597 1.131690 -1.756209 13 1 0 0.591195 2.483980 -0.723941 14 6 0 0.491092 -1.389999 -1.024304 15 1 0 1.178625 -1.052827 -1.794216 16 16 0 1.815479 0.005269 0.355180 17 1 0 0.613473 -2.445564 -0.810098 18 8 0 1.431698 -0.020113 1.726242 19 8 0 3.128672 0.021011 -0.199845 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.457274 0.000000 3 C 2.500122 1.459759 0.000000 4 C 2.827149 2.500123 1.457280 0.000000 5 C 2.435047 2.851532 2.453073 1.354927 0.000000 6 C 1.354928 2.453069 2.851534 2.435046 1.447968 7 H 1.089890 2.181914 3.474081 3.916935 3.437090 8 H 3.916934 3.474081 2.181917 1.089889 2.136383 9 H 3.396488 3.940055 3.453651 2.137985 1.089534 10 H 2.137986 3.453646 3.940058 3.396487 2.180457 11 C 2.469542 1.374358 2.452354 3.753404 4.216075 12 H 3.447307 2.177993 2.816562 4.249808 4.942289 13 H 2.715115 2.146380 3.435704 4.616362 4.853517 14 C 3.753384 2.452351 1.374342 2.469528 3.699087 15 H 4.249826 2.816575 2.178003 3.447325 4.611164 16 S 3.902563 2.765518 2.765631 3.902774 4.720039 17 H 4.616326 3.435695 2.146366 2.715098 4.051829 18 O 3.951954 3.245823 3.246077 3.952435 4.523891 19 O 5.127844 3.879981 3.880096 5.128059 6.055181 6 7 8 9 10 6 C 0.000000 7 H 2.136383 0.000000 8 H 3.437089 5.006639 0.000000 9 H 2.180456 4.307903 2.494665 0.000000 10 H 1.089534 2.494664 4.307903 2.463664 0.000000 11 C 3.699107 2.684454 4.621129 5.303955 4.601056 12 H 4.611140 3.696671 4.960260 6.025697 5.561139 13 H 4.051860 2.486394 5.555793 5.915035 4.779203 14 C 4.216052 4.621110 2.684446 4.601038 5.303930 15 H 4.942314 4.960279 3.696681 5.561164 6.025726 16 S 4.719945 4.401141 4.401482 5.687727 5.687585 17 H 4.853476 5.555755 2.486396 4.779175 5.914989 18 O 4.523667 4.446511 4.447285 5.357884 5.357549 19 O 6.055084 5.512507 5.512868 7.034273 7.034123 11 12 13 14 15 11 C 0.000000 12 H 1.085898 0.000000 13 H 1.084013 1.796568 0.000000 14 C 2.825943 2.711755 3.886895 0.000000 15 H 2.711706 2.184871 3.741600 1.085887 0.000000 16 S 2.367007 2.478961 2.967724 2.367224 2.478922 17 H 3.886896 3.741662 4.930347 1.084010 1.796551 18 O 3.213105 3.677410 3.602822 3.213539 3.677522 19 O 3.102560 2.738206 3.574868 3.102823 2.738217 16 17 18 19 16 S 0.000000 17 H 2.968042 0.000000 18 O 1.423989 3.603516 0.000000 19 O 1.425754 3.575280 2.567338 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.801497 1.413600 -0.059202 2 6 0 -0.656012 0.729654 -0.645489 3 6 0 -0.656139 -0.730104 -0.645119 4 6 0 -1.801794 -1.413549 -0.058569 5 6 0 -2.852949 -0.723736 0.446462 6 6 0 -2.852792 0.724232 0.446150 7 1 0 -1.783637 2.503343 -0.059622 8 1 0 -1.784173 -2.503296 -0.058528 9 1 0 -3.719777 -1.231399 0.868330 10 1 0 -3.719499 1.232265 0.867820 11 6 0 0.485613 1.412555 -0.990739 12 1 0 1.177641 1.091764 -1.763633 13 1 0 0.602376 2.464811 -0.757914 14 6 0 0.485367 -1.413388 -0.989946 15 1 0 1.177599 -1.093108 -1.762853 16 16 0 1.810643 0.000032 0.370068 17 1 0 0.601934 -2.465536 -0.756549 18 8 0 1.421167 0.000762 1.739759 19 8 0 3.126143 -0.000130 -0.179689 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0060133 0.7011798 0.6546469 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 337.7231160569 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: "\\icnas3.cc.ic.ac.uk\ja1915\ChelatropicTSOptPM6.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) = 0.400158294241E-02 A.U. after 2 cycles NFock= 1 Conv=0.37D-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=4.97D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=7.36D-02 Max=8.68D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=2.29D-02 Max=1.53D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=6.94D-03 Max=7.14D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.30D-03 Max=1.18D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=2.85D-04 Max=2.73D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=1.09D-04 Max=9.01D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=2.58D-05 Max=2.36D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 60 RMS=4.67D-06 Max=3.42D-05 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=7.86D-07 Max=6.57D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 13 RMS=1.30D-07 Max=1.27D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=3.09D-08 Max=3.34D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=5.20D-09 Max=4.07D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. Isotropic polarizability for W= 0.000000 110.01 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 -- -1.17912 -1.10953 -1.09175 -1.03169 -0.99731 Alpha occ. eigenvalues -- -0.91013 -0.85901 -0.78218 -0.73674 -0.73127 Alpha occ. eigenvalues -- -0.64087 -0.61988 -0.60119 -0.55501 -0.55255 Alpha occ. eigenvalues -- -0.54160 -0.53716 -0.53273 -0.52195 -0.51227 Alpha occ. eigenvalues -- -0.48190 -0.46680 -0.44362 -0.43517 -0.43168 Alpha occ. eigenvalues -- -0.41524 -0.39886 -0.32945 -0.32944 Alpha virt. eigenvalues -- -0.05486 -0.01560 0.01623 0.02780 0.04683 Alpha virt. eigenvalues -- 0.08206 0.10199 0.13079 0.13408 0.14859 Alpha virt. eigenvalues -- 0.15967 0.16992 0.17579 0.18357 0.19659 Alpha virt. eigenvalues -- 0.19752 0.20189 0.20425 0.20816 0.21388 Alpha virt. eigenvalues -- 0.21511 0.21533 0.22059 0.28944 0.29282 Alpha virt. eigenvalues -- 0.30115 0.30197 0.33732 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.172145 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.948824 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.948888 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.172125 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.125542 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.125517 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.844519 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.844524 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.849776 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.849778 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.412921 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.824307 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.834090 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.412843 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.824317 0.000000 0.000000 0.000000 16 S 0.000000 0.000000 0.000000 4.658391 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.834100 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.644228 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 C 0.000000 15 H 0.000000 16 S 0.000000 17 H 0.000000 18 O 0.000000 19 O 6.673166 Mulliken charges: 1 1 C -0.172145 2 C 0.051176 3 C 0.051112 4 C -0.172125 5 C -0.125542 6 C -0.125517 7 H 0.155481 8 H 0.155476 9 H 0.150224 10 H 0.150222 11 C -0.412921 12 H 0.175693 13 H 0.165910 14 C -0.412843 15 H 0.175683 16 S 1.341609 17 H 0.165900 18 O -0.644228 19 O -0.673166 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.016664 2 C 0.051176 3 C 0.051112 4 C -0.016648 5 C 0.024681 6 C 0.024705 11 C -0.071318 14 C -0.071259 16 S 1.341609 18 O -0.644228 19 O -0.673166 APT charges: 1 1 C -0.166231 2 C -0.082513 3 C -0.082650 4 C -0.166168 5 C -0.161781 6 C -0.161716 7 H 0.179000 8 H 0.179001 9 H 0.190475 10 H 0.190474 11 C -0.263682 12 H 0.123058 13 H 0.220196 14 C -0.263467 15 H 0.123025 16 S 1.672539 17 H 0.220183 18 O -0.792807 19 O -0.956999 Sum of APT charges = -0.00006 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.012769 2 C -0.082513 3 C -0.082650 4 C 0.012833 5 C 0.028694 6 C 0.028758 11 C 0.079572 14 C 0.079741 16 S 1.672539 18 O -0.792807 19 O -0.956999 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.2191 Y= -0.0016 Z= -1.9547 Tot= 3.7661 N-N= 3.377231160569D+02 E-N=-6.035445418485D+02 KE=-3.434153410375D+01 Exact polarizability: 160.908 0.000 107.357 -19.668 0.001 61.769 Approx polarizability: 131.181 -0.010 83.382 -27.197 0.003 56.593 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 --- -488.9849 -0.9312 -0.1834 -0.0181 1.3160 2.0808 Low frequencies --- 3.6616 73.7292 78.0079 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 39.1840077 77.3569534 29.4770329 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 -- -488.9849 73.7291 78.0079 Red. masses -- 5.9757 7.6282 6.2053 Frc consts -- 0.8418 0.0244 0.0222 IR Inten -- 10.4702 3.4708 1.5789 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.01 -0.03 0.10 0.00 0.02 0.11 -0.05 0.21 2 6 -0.04 -0.05 0.04 0.03 0.00 -0.11 0.03 -0.04 0.06 3 6 -0.04 0.05 0.04 0.03 0.00 -0.11 -0.03 -0.04 -0.06 4 6 0.02 0.01 -0.03 0.10 0.00 0.02 -0.11 -0.05 -0.21 5 6 -0.01 0.02 -0.01 0.19 0.00 0.21 -0.06 -0.04 -0.13 6 6 -0.01 -0.02 -0.01 0.19 0.00 0.21 0.07 -0.04 0.13 7 1 0.02 -0.02 -0.02 0.08 0.00 -0.01 0.20 -0.05 0.39 8 1 0.02 0.02 -0.02 0.09 0.00 0.00 -0.20 -0.05 -0.39 9 1 0.01 -0.01 -0.01 0.26 0.00 0.35 -0.12 -0.04 -0.24 10 1 0.01 0.01 -0.01 0.26 0.00 0.35 0.12 -0.04 0.24 11 6 0.23 -0.16 0.24 0.03 -0.01 -0.15 0.05 -0.07 0.05 12 1 -0.16 0.06 -0.21 0.01 -0.03 -0.16 -0.04 -0.04 -0.05 13 1 0.27 -0.20 0.38 0.04 -0.01 -0.17 0.10 -0.08 0.10 14 6 0.23 0.16 0.24 0.03 0.01 -0.15 -0.05 -0.07 -0.05 15 1 -0.16 -0.06 -0.21 0.01 0.03 -0.16 0.04 -0.04 0.04 16 16 -0.16 0.00 -0.17 -0.10 0.00 -0.04 0.00 0.03 0.00 17 1 0.27 0.20 0.38 0.05 0.01 -0.17 -0.10 -0.08 -0.10 18 8 0.02 0.00 -0.08 -0.40 0.00 -0.12 0.00 0.42 0.00 19 8 -0.04 0.00 0.03 0.02 0.00 0.25 0.00 -0.16 0.00 4 5 6 A A A Frequencies -- 98.1338 150.1834 165.5618 Red. masses -- 6.5299 10.1332 4.0887 Frc consts -- 0.0371 0.1347 0.0660 IR Inten -- 4.4839 5.0240 16.2496 Atom AN X Y Z X Y Z X Y Z 1 6 0.15 -0.01 0.08 0.07 0.00 -0.12 0.03 0.00 0.11 2 6 0.05 -0.10 0.01 0.04 0.00 -0.17 -0.03 0.02 -0.05 3 6 -0.05 -0.10 -0.01 0.04 0.00 -0.17 0.03 0.02 0.05 4 6 -0.15 -0.01 -0.08 0.07 0.00 -0.12 -0.03 0.00 -0.11 5 6 -0.08 0.08 -0.06 0.18 0.00 0.10 -0.04 -0.01 -0.10 6 6 0.08 0.08 0.06 0.18 0.00 0.10 0.04 -0.01 0.10 7 1 0.28 -0.01 0.16 0.03 0.00 -0.21 0.08 0.00 0.23 8 1 -0.28 -0.01 -0.16 0.03 0.00 -0.21 -0.08 0.00 -0.23 9 1 -0.16 0.14 -0.13 0.25 0.00 0.25 -0.10 -0.02 -0.25 10 1 0.16 0.14 0.13 0.25 0.00 0.25 0.10 -0.02 0.25 11 6 0.09 -0.18 -0.04 0.08 0.00 -0.04 -0.12 0.05 -0.25 12 1 0.01 -0.22 -0.10 0.17 0.00 0.03 -0.11 -0.07 -0.18 13 1 0.17 -0.18 -0.07 0.06 0.00 -0.03 -0.14 0.08 -0.40 14 6 -0.09 -0.18 0.04 0.08 0.00 -0.04 0.12 0.05 0.25 15 1 -0.01 -0.22 0.10 0.17 0.00 0.03 0.11 -0.07 0.18 16 16 0.00 0.01 0.00 -0.21 0.00 0.17 0.00 0.08 0.00 17 1 -0.17 -0.18 0.07 0.06 0.00 -0.03 0.14 0.08 0.40 18 8 0.00 -0.12 0.00 0.17 0.00 0.27 0.00 -0.15 0.00 19 8 0.00 0.45 0.00 -0.38 0.00 -0.25 0.00 -0.11 0.00 7 8 9 A A A Frequencies -- 227.8055 241.8490 287.7982 Red. masses -- 5.2871 13.3082 3.8433 Frc consts -- 0.1617 0.4586 0.1876 IR Inten -- 5.2368 84.4188 24.8178 Atom AN X Y Z X Y Z X Y Z 1 6 0.14 0.01 0.18 0.06 -0.04 -0.04 -0.04 -0.01 -0.11 2 6 0.13 0.01 0.15 0.04 -0.11 0.03 0.03 0.01 -0.01 3 6 0.13 -0.01 0.15 -0.04 -0.11 -0.03 0.03 -0.01 -0.01 4 6 0.14 -0.01 0.18 -0.06 -0.04 0.04 -0.04 0.01 -0.11 5 6 -0.01 0.00 -0.15 -0.01 0.02 0.06 0.03 0.00 0.05 6 6 -0.01 0.00 -0.15 0.01 0.02 -0.06 0.03 0.00 0.05 7 1 0.24 0.00 0.38 0.09 -0.04 -0.10 -0.12 -0.01 -0.26 8 1 0.24 0.00 0.37 -0.09 -0.04 0.10 -0.12 0.01 -0.26 9 1 -0.09 0.00 -0.32 0.01 0.07 0.15 0.06 0.00 0.11 10 1 -0.09 0.00 -0.32 -0.01 0.07 -0.15 0.06 0.00 0.11 11 6 0.04 0.05 -0.03 0.14 -0.15 0.19 0.01 0.13 0.18 12 1 0.02 0.01 -0.03 -0.02 -0.05 -0.04 0.15 0.28 0.25 13 1 0.02 0.07 -0.11 0.17 -0.17 0.30 -0.11 0.11 0.33 14 6 0.04 -0.04 -0.03 -0.14 -0.15 -0.19 0.01 -0.13 0.18 15 1 0.02 -0.01 -0.03 0.02 -0.05 0.03 0.15 -0.28 0.25 16 16 -0.06 0.00 0.01 0.00 0.50 0.00 0.08 0.00 0.02 17 1 0.02 -0.07 -0.11 -0.17 -0.17 -0.30 -0.11 -0.11 0.33 18 8 -0.20 0.00 -0.04 0.00 -0.28 0.00 -0.20 0.00 -0.08 19 8 -0.16 0.00 -0.19 0.00 -0.27 0.00 -0.01 0.00 -0.17 10 11 12 A A A Frequencies -- 366.4014 410.1868 442.6018 Red. masses -- 3.6353 2.5428 2.6357 Frc consts -- 0.2875 0.2521 0.3042 IR Inten -- 43.5552 0.5051 0.9868 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.02 0.03 -0.03 0.02 0.08 0.08 -0.01 0.10 2 6 0.04 0.00 -0.04 0.03 0.14 0.06 0.01 -0.10 0.08 3 6 0.04 0.00 -0.04 -0.03 0.14 -0.06 -0.01 -0.10 -0.08 4 6 0.06 0.02 0.03 0.03 0.02 -0.08 -0.08 -0.01 -0.10 5 6 0.03 0.00 -0.03 0.06 -0.09 0.09 0.07 0.07 0.14 6 6 0.03 0.00 -0.03 -0.06 -0.09 -0.09 -0.07 0.07 -0.14 7 1 0.10 -0.02 0.13 -0.12 0.02 0.15 0.20 -0.01 0.14 8 1 0.10 0.02 0.13 0.12 0.02 -0.15 -0.20 -0.01 -0.14 9 1 0.03 0.00 -0.04 0.19 -0.14 0.29 0.22 0.09 0.49 10 1 0.02 0.00 -0.04 -0.19 -0.14 -0.29 -0.22 0.09 -0.49 11 6 -0.07 0.22 0.04 0.11 -0.04 -0.07 -0.11 0.03 -0.02 12 1 0.05 0.46 0.06 -0.06 -0.26 -0.14 -0.10 0.13 -0.04 13 1 -0.26 0.21 0.21 0.35 -0.06 -0.18 -0.21 0.03 0.03 14 6 -0.07 -0.22 0.04 -0.11 -0.04 0.07 0.11 0.03 0.02 15 1 0.05 -0.46 0.06 0.06 -0.26 0.14 0.10 0.13 0.04 16 16 -0.11 0.00 -0.09 0.00 0.00 0.00 0.00 -0.01 0.00 17 1 -0.26 -0.21 0.21 -0.35 -0.06 0.18 0.21 0.03 -0.03 18 8 0.14 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.14 0.00 0.00 0.00 0.00 0.00 0.00 13 14 15 A A A Frequencies -- 449.3782 486.4197 558.3808 Red. masses -- 2.9860 4.8343 6.7785 Frc consts -- 0.3553 0.6739 1.2452 IR Inten -- 47.1818 0.3646 1.1536 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.03 -0.11 -0.16 0.11 0.05 0.05 0.35 -0.01 2 6 0.10 0.01 0.23 -0.18 -0.02 0.09 -0.16 0.02 0.05 3 6 0.10 -0.01 0.23 0.18 -0.02 -0.09 -0.16 -0.02 0.05 4 6 -0.05 -0.03 -0.11 0.16 0.11 -0.05 0.05 -0.35 -0.01 5 6 0.04 0.00 0.03 0.14 0.13 -0.10 0.25 -0.02 -0.12 6 6 0.04 0.00 0.03 -0.14 0.13 0.10 0.25 0.02 -0.12 7 1 -0.24 0.03 -0.49 -0.08 0.10 -0.02 0.06 0.33 0.03 8 1 -0.24 -0.03 -0.49 0.08 0.10 0.02 0.06 -0.33 0.03 9 1 -0.01 0.01 -0.05 0.17 -0.02 -0.19 0.14 0.20 -0.05 10 1 -0.01 -0.01 -0.06 -0.17 -0.02 0.19 0.14 -0.20 -0.05 11 6 0.00 0.03 -0.04 -0.12 -0.17 0.06 -0.14 -0.05 0.08 12 1 -0.02 -0.09 -0.01 -0.28 -0.35 -0.03 -0.15 -0.06 0.08 13 1 -0.06 0.09 -0.30 0.09 -0.19 0.00 -0.12 -0.06 0.10 14 6 0.00 -0.03 -0.04 0.12 -0.17 -0.06 -0.14 0.05 0.08 15 1 -0.02 0.09 -0.01 0.28 -0.35 0.03 -0.15 0.06 0.08 16 16 -0.05 0.00 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 17 1 -0.05 -0.09 -0.30 -0.09 -0.19 0.00 -0.12 0.06 0.10 18 8 0.04 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 19 8 -0.02 0.00 0.04 0.00 0.00 0.00 0.01 0.00 0.00 16 17 18 A A A Frequencies -- 708.2522 729.7642 741.6213 Red. masses -- 3.1379 1.1336 1.0745 Frc consts -- 0.9274 0.3557 0.3482 IR Inten -- 0.0293 3.3390 0.0051 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 -0.04 -0.02 0.01 -0.02 -0.01 0.00 0.01 2 6 0.12 -0.03 0.26 0.00 0.00 -0.01 0.01 0.00 0.02 3 6 -0.12 -0.03 -0.26 0.00 0.00 -0.01 -0.01 0.00 -0.02 4 6 0.00 -0.02 0.04 -0.02 -0.01 -0.02 0.01 0.00 -0.01 5 6 -0.04 0.00 -0.06 -0.01 0.00 -0.01 0.02 0.01 0.00 6 6 0.04 0.00 0.06 -0.01 0.00 -0.01 -0.02 0.01 0.00 7 1 -0.20 -0.01 -0.53 0.09 0.00 0.22 0.02 0.00 0.06 8 1 0.20 -0.01 0.53 0.09 0.00 0.22 -0.02 0.00 -0.06 9 1 -0.06 0.03 -0.07 0.09 0.00 0.21 0.02 -0.01 -0.01 10 1 0.06 0.03 0.07 0.09 0.00 0.21 -0.02 -0.01 0.01 11 6 -0.02 0.04 -0.03 0.02 -0.02 0.05 0.02 -0.01 0.04 12 1 -0.16 -0.06 -0.12 0.27 -0.15 0.31 0.28 -0.17 0.34 13 1 0.02 0.06 -0.17 -0.18 0.10 -0.38 -0.22 0.13 -0.45 14 6 0.02 0.04 0.03 0.02 0.02 0.05 -0.02 -0.01 -0.04 15 1 0.16 -0.06 0.12 0.27 0.15 0.32 -0.28 -0.17 -0.34 16 16 0.00 0.00 0.00 -0.02 0.00 -0.02 0.00 0.01 0.00 17 1 -0.02 0.06 0.17 -0.19 -0.10 -0.38 0.22 0.13 0.45 18 8 0.00 0.00 0.00 0.01 0.00 -0.03 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 19 20 21 A A A Frequencies -- 813.0316 820.6427 859.6014 Red. masses -- 1.2593 5.6153 2.7347 Frc consts -- 0.4905 2.2281 1.1906 IR Inten -- 74.0556 2.3794 6.3393 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 0.06 -0.06 -0.22 0.03 -0.09 0.14 0.05 2 6 -0.02 0.00 -0.05 0.11 -0.01 -0.05 0.03 0.13 -0.05 3 6 -0.02 0.00 -0.05 -0.11 -0.01 0.05 0.03 -0.13 -0.05 4 6 0.03 0.00 0.06 0.06 -0.22 -0.03 -0.09 -0.14 0.05 5 6 0.02 0.00 0.05 0.27 0.16 -0.13 -0.05 -0.03 0.03 6 6 0.02 0.00 0.05 -0.27 0.16 0.13 -0.05 0.03 0.03 7 1 -0.12 0.00 -0.26 0.06 -0.20 -0.09 -0.20 0.14 0.09 8 1 -0.12 0.00 -0.26 -0.06 -0.20 0.09 -0.20 -0.14 0.09 9 1 -0.24 0.00 -0.49 0.29 0.05 -0.14 -0.14 0.10 0.01 10 1 -0.24 0.00 -0.49 -0.29 0.05 0.14 -0.14 -0.10 0.01 11 6 0.00 -0.03 0.02 0.14 0.05 -0.08 0.10 0.10 -0.03 12 1 0.20 -0.04 0.20 0.22 0.25 -0.07 0.13 -0.14 0.07 13 1 -0.13 0.02 -0.11 0.06 0.03 0.09 0.53 0.02 0.04 14 6 0.00 0.03 0.02 -0.14 0.05 0.08 0.10 -0.10 -0.03 15 1 0.20 0.04 0.20 -0.22 0.25 0.07 0.13 0.14 0.07 16 16 -0.01 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 -0.01 17 1 -0.13 -0.02 -0.11 -0.06 0.03 -0.09 0.53 -0.02 0.04 18 8 0.01 0.00 -0.02 0.00 0.00 0.00 0.01 0.00 -0.02 19 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.01 22 23 24 A A A Frequencies -- 894.3065 944.4872 955.8811 Red. masses -- 1.4647 1.5138 1.6196 Frc consts -- 0.6902 0.7956 0.8719 IR Inten -- 1.1348 5.6649 7.1997 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.03 -0.10 0.02 -0.06 -0.05 -0.04 0.09 0.00 2 6 0.03 0.00 0.06 -0.02 0.01 -0.01 0.04 -0.02 0.05 3 6 -0.03 0.00 -0.06 -0.02 -0.01 -0.01 -0.04 -0.02 -0.05 4 6 0.03 -0.03 0.10 0.02 0.06 -0.05 0.04 0.09 0.00 5 6 0.03 0.01 0.06 0.04 0.02 0.02 0.02 -0.02 0.03 6 6 -0.03 0.01 -0.06 0.04 -0.02 0.02 -0.02 -0.02 -0.03 7 1 0.27 -0.03 0.48 0.13 -0.06 0.15 -0.05 0.08 0.11 8 1 -0.27 -0.03 -0.48 0.13 0.06 0.15 0.05 0.08 -0.11 9 1 -0.16 0.03 -0.31 -0.04 -0.04 -0.22 -0.03 -0.14 -0.20 10 1 0.16 0.03 0.31 -0.04 0.04 -0.22 0.03 -0.14 0.20 11 6 -0.01 0.03 0.01 -0.05 0.07 0.07 0.04 -0.07 -0.07 12 1 -0.14 -0.08 -0.08 -0.30 -0.39 -0.01 0.30 0.39 0.01 13 1 0.11 0.02 -0.06 0.32 0.05 -0.20 -0.33 -0.06 0.21 14 6 0.01 0.03 -0.01 -0.05 -0.07 0.07 -0.04 -0.07 0.07 15 1 0.14 -0.08 0.08 -0.30 0.39 -0.01 -0.30 0.39 -0.01 16 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 -0.11 0.02 0.06 0.32 -0.05 -0.20 0.33 -0.06 -0.21 18 8 0.00 0.00 0.00 0.01 0.00 -0.03 0.00 0.00 0.00 19 8 0.00 0.00 0.00 -0.02 0.00 0.01 0.00 0.00 0.00 25 26 27 A A A Frequencies -- 956.6015 976.1581 985.6478 Red. masses -- 1.6700 2.8861 1.6946 Frc consts -- 0.9004 1.6203 0.9700 IR Inten -- 21.6610 194.6551 0.0185 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.04 -0.08 -0.04 0.00 -0.07 -0.05 0.01 -0.08 2 6 0.01 0.00 0.01 0.03 -0.02 0.05 0.01 0.00 0.03 3 6 0.01 0.00 0.01 0.03 0.02 0.05 -0.01 0.00 -0.03 4 6 -0.06 -0.04 -0.08 -0.04 0.00 -0.07 0.05 0.01 0.08 5 6 0.02 -0.01 0.07 0.02 -0.01 0.04 -0.06 0.00 -0.13 6 6 0.02 0.01 0.07 0.02 0.01 0.04 0.06 0.00 0.13 7 1 0.17 0.03 0.43 0.19 -0.01 0.31 0.15 0.01 0.33 8 1 0.17 -0.03 0.43 0.19 0.01 0.31 -0.15 0.01 -0.33 9 1 -0.19 0.03 -0.32 -0.08 -0.01 -0.17 0.26 -0.03 0.51 10 1 -0.19 -0.03 -0.32 -0.08 0.01 -0.17 -0.26 -0.03 -0.51 11 6 0.04 0.00 -0.02 -0.03 -0.05 -0.05 0.01 -0.01 -0.01 12 1 -0.04 0.21 -0.16 0.25 0.06 0.17 0.02 0.07 -0.03 13 1 -0.18 0.05 -0.08 0.02 -0.15 0.39 -0.06 0.00 0.02 14 6 0.04 0.00 -0.02 -0.03 0.05 -0.05 -0.01 -0.01 0.01 15 1 -0.04 -0.21 -0.16 0.25 -0.06 0.17 -0.02 0.07 0.03 16 16 -0.01 0.00 -0.01 0.05 0.00 0.04 0.00 0.00 0.00 17 1 -0.18 -0.05 -0.08 0.02 0.15 0.39 0.06 0.00 -0.02 18 8 -0.03 0.00 0.09 0.07 0.00 -0.20 0.00 0.00 0.00 19 8 0.07 0.00 -0.04 -0.19 0.00 0.09 0.00 0.00 0.00 28 29 30 A A A Frequencies -- 1025.0110 1049.1312 1103.4859 Red. masses -- 1.7372 1.1962 1.8019 Frc consts -- 1.0754 0.7757 1.2927 IR Inten -- 38.8343 2.1837 3.3187 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.03 0.02 0.00 -0.01 -0.01 -0.02 -0.06 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 0.00 -0.03 0.00 0.00 -0.03 -0.01 -0.04 0.01 4 6 -0.01 -0.03 0.02 0.00 -0.01 0.01 -0.02 0.06 0.01 5 6 -0.01 0.00 0.00 -0.01 0.00 0.00 0.08 0.15 -0.03 6 6 -0.01 0.00 0.00 0.01 0.00 0.00 0.08 -0.15 -0.03 7 1 -0.09 0.03 -0.05 0.03 -0.01 0.01 -0.53 -0.06 0.27 8 1 -0.09 -0.03 -0.05 -0.03 -0.01 -0.01 -0.53 0.06 0.27 9 1 -0.02 0.05 0.03 -0.01 0.03 0.02 -0.02 0.31 0.01 10 1 -0.02 -0.05 0.03 0.01 0.03 -0.02 -0.02 -0.31 0.01 11 6 0.07 0.02 0.04 -0.06 0.02 -0.06 0.00 -0.01 -0.01 12 1 -0.30 0.19 -0.35 0.32 -0.22 0.38 0.05 0.03 0.02 13 1 -0.25 0.15 -0.35 0.29 -0.11 0.31 -0.04 -0.01 0.03 14 6 0.07 -0.02 0.04 0.06 0.02 0.06 0.00 0.01 -0.01 15 1 -0.30 -0.19 -0.35 -0.32 -0.22 -0.38 0.05 -0.03 0.02 16 16 0.06 0.00 0.04 0.00 0.01 0.00 0.00 0.00 0.00 17 1 -0.25 -0.15 -0.35 -0.29 -0.11 -0.31 -0.04 0.01 0.03 18 8 0.03 0.00 -0.09 0.00 0.00 0.00 0.00 0.00 0.00 19 8 -0.11 0.00 0.05 0.00 0.00 0.00 0.00 0.00 0.00 31 32 33 A A A Frequencies -- 1165.0113 1193.3456 1223.0478 Red. masses -- 1.3487 1.0584 17.7555 Frc consts -- 1.0785 0.8880 15.6484 IR Inten -- 11.2370 1.5523 220.8530 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.07 0.00 -0.02 -0.01 0.01 0.00 0.01 0.00 2 6 -0.04 0.07 0.03 0.02 -0.04 -0.01 0.00 -0.01 0.01 3 6 0.04 0.07 -0.03 0.02 0.04 -0.01 0.00 0.01 0.01 4 6 0.00 -0.07 0.00 -0.02 0.01 0.01 0.00 -0.01 0.00 5 6 -0.01 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 6 6 0.01 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 7 1 -0.30 -0.05 0.15 0.26 -0.02 -0.13 0.00 0.01 0.02 8 1 0.30 -0.06 -0.15 0.26 0.02 -0.13 0.00 -0.01 0.02 9 1 -0.24 0.51 0.11 -0.26 0.57 0.13 0.01 -0.02 0.01 10 1 0.24 0.51 -0.11 -0.26 -0.57 0.13 0.01 0.02 0.01 11 6 -0.01 -0.05 -0.01 -0.01 0.00 0.00 0.02 0.01 -0.01 12 1 0.03 0.05 0.01 -0.01 -0.04 0.01 -0.13 0.13 -0.19 13 1 -0.17 -0.03 0.06 0.03 0.00 0.00 -0.05 0.02 -0.02 14 6 0.01 -0.05 0.01 -0.01 0.00 0.00 0.02 -0.01 -0.01 15 1 -0.03 0.05 -0.01 -0.01 0.04 0.01 -0.13 -0.13 -0.19 16 16 0.00 0.00 0.00 0.00 0.00 0.00 -0.32 0.00 0.38 17 1 0.17 -0.03 -0.06 0.03 0.00 0.00 -0.05 -0.02 -0.02 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.15 0.00 -0.54 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.49 0.00 -0.20 34 35 36 A A A Frequencies -- 1268.8004 1304.6623 1314.0362 Red. masses -- 1.3217 1.1455 1.1772 Frc consts -- 1.2536 1.1488 1.1976 IR Inten -- 0.0134 13.4339 56.2490 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.03 0.00 0.04 -0.03 -0.02 -0.01 -0.02 0.00 2 6 0.05 -0.08 -0.03 0.02 0.05 0.00 -0.06 0.01 0.03 3 6 -0.05 -0.08 0.03 -0.02 0.05 0.00 -0.06 -0.01 0.03 4 6 -0.01 0.03 0.00 -0.04 -0.03 0.02 -0.01 0.02 0.00 5 6 0.00 0.03 0.00 0.00 0.02 0.00 0.01 0.05 -0.01 6 6 0.00 0.03 0.00 0.00 0.02 0.00 0.01 -0.05 -0.01 7 1 -0.61 0.04 0.29 0.00 -0.02 0.00 0.18 -0.02 -0.09 8 1 0.61 0.04 -0.29 0.00 -0.02 0.00 0.18 0.02 -0.09 9 1 0.05 -0.07 -0.02 0.10 -0.20 -0.05 0.05 -0.03 -0.02 10 1 -0.05 -0.07 0.02 -0.10 -0.20 0.05 0.05 0.03 -0.02 11 6 0.00 0.03 0.01 0.01 0.00 -0.01 -0.02 -0.01 0.00 12 1 -0.05 -0.12 0.00 -0.15 -0.39 0.02 0.19 0.45 0.00 13 1 0.07 0.01 0.00 -0.43 -0.01 0.28 0.38 0.01 -0.26 14 6 0.00 0.03 -0.01 -0.01 0.00 0.01 -0.02 0.01 0.00 15 1 0.05 -0.12 0.00 0.15 -0.39 -0.02 0.19 -0.45 0.00 16 16 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 17 1 -0.07 0.01 0.00 0.43 -0.01 -0.28 0.38 -0.01 -0.26 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 38 39 A A A Frequencies -- 1354.7706 1381.8944 1449.2784 Red. masses -- 2.0063 1.9507 6.6440 Frc consts -- 2.1695 2.1948 8.2221 IR Inten -- 0.1104 1.9399 28.8247 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 -0.08 -0.05 -0.06 0.00 0.03 0.19 -0.11 -0.10 2 6 -0.06 0.08 0.04 -0.05 0.07 0.02 -0.17 0.36 0.08 3 6 0.06 0.08 -0.04 -0.05 -0.07 0.02 -0.17 -0.36 0.08 4 6 -0.10 -0.08 0.05 -0.06 0.00 0.03 0.19 0.11 -0.10 5 6 -0.04 0.07 0.02 0.02 0.15 -0.01 -0.03 -0.17 0.02 6 6 0.04 0.07 -0.02 0.02 -0.15 -0.01 -0.03 0.17 0.02 7 1 -0.19 -0.05 0.09 0.47 -0.02 -0.23 0.02 -0.04 0.00 8 1 0.19 -0.05 -0.09 0.47 0.02 -0.23 0.02 0.04 0.00 9 1 0.20 -0.45 -0.10 0.13 -0.14 -0.06 -0.22 0.31 0.11 10 1 -0.20 -0.45 0.10 0.13 0.14 -0.06 -0.22 -0.31 0.11 11 6 -0.06 -0.06 0.01 0.07 0.04 -0.03 0.04 -0.02 -0.02 12 1 0.10 0.31 0.02 -0.01 -0.21 0.01 0.02 0.07 -0.02 13 1 0.17 -0.04 -0.14 -0.26 0.04 0.17 -0.26 0.03 0.10 14 6 0.06 -0.06 -0.01 0.07 -0.04 -0.03 0.04 0.02 -0.02 15 1 -0.10 0.31 -0.02 -0.01 0.21 0.01 0.02 -0.07 -0.02 16 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 -0.17 -0.04 0.14 -0.26 -0.04 0.17 -0.26 -0.03 0.10 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 1531.8876 1640.4596 1651.7493 Red. masses -- 6.9948 9.5777 9.8624 Frc consts -- 9.6712 15.1860 15.8534 IR Inten -- 73.8093 3.5810 2.3489 Atom AN X Y Z X Y Z X Y Z 1 6 -0.16 -0.05 0.07 0.00 0.05 -0.01 0.29 0.21 -0.14 2 6 0.28 0.26 -0.09 0.43 0.17 -0.16 0.14 0.06 -0.05 3 6 0.28 -0.26 -0.09 -0.43 0.17 0.16 0.14 -0.06 -0.05 4 6 -0.16 0.05 0.07 0.00 0.05 0.01 0.29 -0.21 -0.14 5 6 0.08 -0.02 -0.04 0.08 -0.05 -0.04 -0.28 0.32 0.14 6 6 0.08 0.02 -0.04 -0.09 -0.05 0.04 -0.28 -0.32 0.14 7 1 0.24 -0.04 -0.09 0.09 0.03 -0.03 0.04 0.18 -0.01 8 1 0.24 0.04 -0.09 -0.09 0.03 0.03 0.04 -0.18 -0.01 9 1 0.10 -0.08 -0.04 0.00 0.12 -0.01 -0.19 0.04 0.10 10 1 0.10 0.08 -0.04 0.00 0.12 0.01 -0.19 -0.04 0.10 11 6 -0.17 -0.19 0.11 -0.31 -0.19 0.11 -0.13 -0.07 0.05 12 1 -0.24 0.21 -0.14 -0.18 0.12 0.07 -0.08 0.04 0.04 13 1 -0.09 -0.12 -0.06 0.06 -0.17 -0.06 0.01 -0.06 -0.03 14 6 -0.17 0.19 0.11 0.31 -0.19 -0.11 -0.13 0.07 0.05 15 1 -0.24 -0.21 -0.14 0.18 0.12 -0.07 -0.08 -0.04 0.04 16 16 -0.02 0.00 -0.02 0.00 0.01 0.00 0.00 0.00 0.00 17 1 -0.09 0.12 -0.06 -0.06 -0.17 0.06 0.01 0.07 -0.03 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1729.2306 2698.7282 2702.1278 Red. masses -- 9.5876 1.0940 1.0952 Frc consts -- 16.8914 4.6943 4.7117 IR Inten -- 0.4874 17.2514 90.1530 Atom AN X Y Z X Y Z X Y Z 1 6 0.37 0.16 -0.18 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 0.10 0.00 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.37 0.16 0.18 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 -0.33 -0.22 0.16 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.08 0.17 0.03 0.00 -0.03 0.00 0.00 0.02 0.00 8 1 0.08 0.17 -0.03 0.00 -0.03 0.00 0.00 -0.02 0.00 9 1 0.03 0.27 -0.02 0.01 0.01 0.00 0.00 0.00 0.00 10 1 -0.03 0.27 0.02 -0.01 0.01 0.00 0.00 0.00 0.00 11 6 0.01 0.02 -0.01 0.03 -0.04 -0.04 -0.03 0.04 0.04 12 1 0.01 0.00 0.02 -0.39 0.15 0.43 0.38 -0.14 -0.41 13 1 -0.01 0.02 0.00 0.07 0.36 0.07 -0.07 -0.38 -0.07 14 6 -0.01 0.02 0.01 -0.03 -0.04 0.04 -0.03 -0.04 0.04 15 1 -0.01 0.00 -0.02 0.39 0.15 -0.42 0.38 0.14 -0.42 16 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.01 0.02 0.00 -0.07 0.36 -0.07 -0.07 0.38 -0.07 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 2744.0380 2748.4248 2753.7140 Red. masses -- 1.0696 1.0690 1.0716 Frc consts -- 4.7450 4.7575 4.7877 IR Inten -- 43.3529 53.1921 59.0529 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 0.00 0.00 -0.04 0.00 0.00 -0.04 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 -0.03 0.00 0.00 0.04 0.00 0.00 -0.04 0.00 5 6 0.03 0.02 -0.02 -0.03 -0.01 0.01 -0.03 -0.02 0.01 6 6 -0.03 0.02 0.02 -0.03 0.01 0.01 0.03 -0.02 -0.01 7 1 0.01 0.46 0.00 0.01 0.57 0.00 0.01 0.51 0.00 8 1 -0.01 0.46 0.00 0.01 -0.57 0.00 -0.01 0.51 0.00 9 1 -0.42 -0.24 0.21 0.33 0.19 -0.16 0.36 0.20 -0.17 10 1 0.42 -0.24 -0.21 0.33 -0.19 -0.16 -0.36 0.20 0.17 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 12 1 -0.02 0.01 0.02 -0.03 0.01 0.03 -0.08 0.04 0.09 13 1 0.00 0.01 0.00 0.00 -0.03 -0.01 -0.02 -0.16 -0.04 14 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 15 1 0.02 0.01 -0.02 -0.03 -0.01 0.03 0.08 0.04 -0.09 16 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 0.01 0.00 0.00 0.03 -0.01 0.02 -0.16 0.04 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 2761.0165 2761.6584 2770.5828 Red. masses -- 1.0554 1.0757 1.0577 Frc consts -- 4.7403 4.8336 4.7838 IR Inten -- 421.0360 249.1916 21.1312 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 0.00 0.03 0.00 0.00 -0.02 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 -0.01 0.00 0.00 -0.03 0.00 0.00 0.02 0.00 5 6 -0.01 -0.01 0.00 -0.04 -0.02 0.02 0.01 0.01 -0.01 6 6 0.01 -0.01 0.00 -0.04 0.02 0.02 0.01 -0.01 -0.01 7 1 0.00 0.15 0.00 -0.01 -0.36 0.00 0.00 0.20 0.00 8 1 0.00 0.15 0.00 -0.01 0.36 0.00 0.00 -0.20 0.00 9 1 0.10 0.06 -0.05 0.43 0.25 -0.21 -0.16 -0.09 0.08 10 1 -0.10 0.06 0.05 0.43 -0.25 -0.21 -0.16 0.09 0.08 11 6 -0.02 -0.03 0.01 -0.01 -0.01 0.01 -0.02 -0.03 0.01 12 1 0.23 -0.11 -0.26 0.11 -0.05 -0.12 0.23 -0.11 -0.26 13 1 0.07 0.56 0.12 0.03 0.22 0.05 0.06 0.52 0.12 14 6 0.02 -0.03 -0.01 -0.01 0.01 0.01 -0.02 0.03 0.01 15 1 -0.23 -0.11 0.26 0.11 0.05 -0.12 0.23 0.11 -0.26 16 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 -0.07 0.55 -0.12 0.03 -0.23 0.05 0.06 -0.52 0.12 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 16 and mass 31.97207 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 8 and mass 15.99491 Atom 19 has atomic number 8 and mass 15.99491 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 899.665632573.863492756.81630 X 0.99977 -0.00001 -0.02125 Y 0.00001 1.00000 -0.00007 Z 0.02125 0.00007 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) 0.09627 0.03365 0.03142 Rotational constants (GHZ): 2.00601 0.70118 0.65465 1 imaginary frequencies ignored. Zero-point vibrational energy 345412.9 (Joules/Mol) 82.55566 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 106.08 112.24 141.19 216.08 238.21 (Kelvin) 327.76 347.97 414.08 527.17 590.17 636.80 646.55 699.85 803.38 1019.02 1049.97 1067.03 1169.77 1180.72 1236.77 1286.71 1358.90 1375.30 1376.33 1404.47 1418.13 1474.76 1509.46 1587.67 1676.19 1716.96 1759.69 1825.52 1877.12 1890.60 1949.21 1988.24 2085.19 2204.04 2360.25 2376.50 2487.97 3882.86 3887.75 3948.05 3954.37 3961.98 3972.48 3973.41 3986.25 Zero-point correction= 0.131561 (Hartree/Particle) Thermal correction to Energy= 0.141998 Thermal correction to Enthalpy= 0.142942 Thermal correction to Gibbs Free Energy= 0.095072 Sum of electronic and zero-point Energies= 0.135562 Sum of electronic and thermal Energies= 0.145999 Sum of electronic and thermal Enthalpies= 0.146944 Sum of electronic and thermal Free Energies= 0.099073 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 89.105 38.330 100.752 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 30.236 Vibrational 87.328 32.368 29.251 Vibration 1 0.599 1.966 4.051 Vibration 2 0.599 1.964 3.940 Vibration 3 0.604 1.950 3.491 Vibration 4 0.618 1.902 2.670 Vibration 5 0.624 1.885 2.485 Vibration 6 0.651 1.799 1.896 Vibration 7 0.658 1.776 1.789 Vibration 8 0.685 1.696 1.487 Vibration 9 0.739 1.541 1.095 Vibration 10 0.774 1.448 0.926 Vibration 11 0.802 1.377 0.818 Vibration 12 0.808 1.362 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 0.186284D-43 -43.729824 -100.691642 Total V=0 0.607888D+17 16.783824 38.646182 Vib (Bot) 0.240590D-57 -57.618722 -132.672011 Vib (Bot) 1 0.279586D+01 0.446515 1.028138 Vib (Bot) 2 0.264084D+01 0.421742 0.971097 Vib (Bot) 3 0.209205D+01 0.320573 0.738146 Vib (Bot) 4 0.135007D+01 0.130357 0.300157 Vib (Bot) 5 0.121897D+01 0.085992 0.198003 Vib (Bot) 6 0.865417D+00 -0.062775 -0.144544 Vib (Bot) 7 0.810072D+00 -0.091476 -0.210632 Vib (Bot) 8 0.665266D+00 -0.177005 -0.407569 Vib (Bot) 9 0.498101D+00 -0.302683 -0.696953 Vib (Bot) 10 0.431261D+00 -0.365260 -0.841042 Vib (Bot) 11 0.389769D+00 -0.409192 -0.942200 Vib (Bot) 12 0.381803D+00 -0.418161 -0.962851 Vib (Bot) 13 0.341934D+00 -0.466058 -1.073139 Vib (Bot) 14 0.278784D+00 -0.554733 -1.277319 Vib (V=0) 0.785102D+03 2.894926 6.665813 Vib (V=0) 1 0.334021D+01 0.523774 1.206034 Vib (V=0) 2 0.318776D+01 0.503485 1.159318 Vib (V=0) 3 0.265097D+01 0.423405 0.974927 Vib (V=0) 4 0.193968D+01 0.287731 0.662525 Vib (V=0) 5 0.181753D+01 0.259481 0.597477 Vib (V=0) 6 0.149947D+01 0.175939 0.405114 Vib (V=0) 7 0.145195D+01 0.161953 0.372910 Vib (V=0) 8 0.133221D+01 0.124574 0.286841 Vib (V=0) 9 0.120577D+01 0.081263 0.187114 Vib (V=0) 10 0.116029D+01 0.064567 0.148672 Vib (V=0) 11 0.113397D+01 0.054602 0.125726 Vib (V=0) 12 0.112911D+01 0.052734 0.121425 Vib (V=0) 13 0.110574D+01 0.043652 0.100513 Vib (V=0) 14 0.107247D+01 0.030385 0.069963 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.904448D+06 5.956384 13.715080 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000035805 -0.000001478 -0.000033075 2 6 -0.000096992 -0.000075185 0.000042794 3 6 -0.000102909 0.000075937 0.000048240 4 6 0.000036393 0.000003385 -0.000032290 5 6 -0.000019834 0.000039966 0.000007342 6 6 -0.000018897 -0.000040599 0.000006243 7 1 0.000000446 -0.000000611 0.000001063 8 1 0.000000508 0.000000573 0.000001407 9 1 0.000001373 0.000000331 0.000000780 10 1 0.000001249 -0.000000290 0.000000785 11 6 0.000163902 -0.000002517 0.000053163 12 1 -0.000018494 0.000008325 -0.000026517 13 1 -0.000006834 0.000004773 -0.000006247 14 6 0.000170095 -0.000000943 0.000055462 15 1 -0.000018580 -0.000006577 -0.000031012 16 16 -0.000114710 0.000005634 -0.000065909 17 1 -0.000006801 -0.000005778 -0.000006099 18 8 0.000011526 -0.000002867 -0.000011072 19 8 -0.000017245 -0.000002079 -0.000005058 ------------------------------------------------------------------- Cartesian Forces: Max 0.000170095 RMS 0.000047193 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000095281 RMS 0.000019370 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 --- -0.04139 0.00612 0.00669 0.00732 0.00844 Eigenvalues --- 0.00852 0.01085 0.01491 0.01657 0.01711 Eigenvalues --- 0.01808 0.02000 0.02116 0.02234 0.02323 Eigenvalues --- 0.02566 0.02862 0.03017 0.03285 0.03592 Eigenvalues --- 0.03697 0.04578 0.06617 0.07901 0.10306 Eigenvalues --- 0.10521 0.10922 0.11042 0.11049 0.11633 Eigenvalues --- 0.14792 0.14918 0.15916 0.22735 0.23389 Eigenvalues --- 0.25951 0.26188 0.26915 0.27074 0.27523 Eigenvalues --- 0.27988 0.30574 0.35658 0.38934 0.42783 Eigenvalues --- 0.49741 0.52269 0.55765 0.59510 0.63726 Eigenvalues --- 0.70384 Eigenvectors required to have negative eigenvalues: R18 R15 D16 D23 D26 1 0.52930 0.52927 -0.29123 0.29122 0.24289 D13 R16 R20 A29 R5 1 -0.24289 0.11413 0.11412 -0.10821 -0.09931 Angle between quadratic step and forces= 109.89 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00037747 RMS(Int)= 0.00000015 Iteration 2 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75385 -0.00003 0.00000 0.00006 0.00006 2.75391 R2 2.56044 0.00002 0.00000 -0.00003 -0.00003 2.56041 R3 2.05959 0.00000 0.00000 0.00000 0.00000 2.05960 R4 2.75854 -0.00005 0.00000 0.00016 0.00016 2.75870 R5 2.59716 0.00009 0.00000 -0.00013 -0.00013 2.59703 R6 2.75386 -0.00003 0.00000 0.00005 0.00005 2.75391 R7 2.59713 0.00010 0.00000 -0.00010 -0.00010 2.59703 R8 2.56044 0.00002 0.00000 -0.00003 -0.00003 2.56041 R9 2.05959 0.00000 0.00000 0.00000 0.00000 2.05960 R10 2.73626 -0.00003 0.00000 0.00003 0.00003 2.73629 R11 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R12 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R13 2.05205 0.00000 0.00000 -0.00001 -0.00001 2.05203 R14 2.04849 0.00000 0.00000 -0.00002 -0.00002 2.04847 R15 4.47299 -0.00007 0.00000 0.00184 0.00184 4.47483 R16 4.68456 0.00000 0.00000 0.00070 0.00070 4.68526 R17 2.05203 0.00000 0.00000 0.00001 0.00001 2.05203 R18 4.47341 -0.00007 0.00000 0.00143 0.00143 4.47483 R19 2.04848 0.00000 0.00000 -0.00001 -0.00001 2.04847 R20 4.68448 0.00000 0.00000 0.00078 0.00078 4.68526 R21 2.69095 -0.00001 0.00000 -0.00010 -0.00010 2.69085 R22 2.69428 -0.00001 0.00000 -0.00007 -0.00007 2.69421 A1 2.11901 0.00000 0.00000 0.00003 0.00003 2.11904 A2 2.04455 0.00000 0.00000 -0.00003 -0.00003 2.04453 A3 2.11949 0.00000 0.00000 -0.00001 -0.00001 2.11949 A4 2.05914 0.00001 0.00000 -0.00004 -0.00004 2.05910 A5 2.11858 0.00000 0.00000 -0.00007 -0.00007 2.11851 A6 2.09096 0.00000 0.00000 0.00019 0.00019 2.09115 A7 2.05913 0.00001 0.00000 -0.00004 -0.00004 2.05910 A8 2.09098 0.00000 0.00000 0.00017 0.00017 2.09115 A9 2.11857 0.00000 0.00000 -0.00006 -0.00006 2.11851 A10 2.11901 0.00000 0.00000 0.00003 0.00003 2.11904 A11 2.04455 0.00000 0.00000 -0.00002 -0.00002 2.04453 A12 2.11949 0.00000 0.00000 -0.00001 -0.00001 2.11949 A13 2.10476 -0.00001 0.00000 0.00000 0.00000 2.10477 A14 2.12272 0.00000 0.00000 0.00001 0.00001 2.12273 A15 2.05569 0.00000 0.00000 -0.00001 -0.00001 2.05568 A16 2.10476 -0.00001 0.00000 0.00000 0.00000 2.10477 A17 2.12272 0.00000 0.00000 0.00001 0.00001 2.12273 A18 2.05569 0.00000 0.00000 -0.00001 -0.00001 2.05568 A19 2.16685 -0.00002 0.00000 0.00005 0.00005 2.16689 A20 2.11513 0.00000 0.00000 0.00008 0.00008 2.11521 A21 1.59485 -0.00002 0.00000 -0.00045 -0.00045 1.59441 A22 1.95087 0.00001 0.00000 0.00005 0.00005 1.95092 A23 1.97740 0.00002 0.00000 0.00048 0.00048 1.97788 A24 2.16691 -0.00002 0.00000 -0.00001 -0.00001 2.16689 A25 1.59480 -0.00002 0.00000 -0.00039 -0.00039 1.59441 A26 2.11513 0.00000 0.00000 0.00007 0.00007 2.11521 A27 1.95086 0.00001 0.00000 0.00006 0.00006 1.95092 A28 1.97755 0.00001 0.00000 0.00034 0.00034 1.97788 A29 1.27931 0.00003 0.00000 -0.00031 -0.00031 1.27900 A30 1.18698 0.00001 0.00000 -0.00036 -0.00036 1.18662 A31 1.98184 0.00001 0.00000 0.00057 0.00057 1.98241 A32 1.87014 -0.00001 0.00000 -0.00073 -0.00073 1.86941 A33 1.18693 0.00001 0.00000 -0.00031 -0.00031 1.18662 A34 0.91273 0.00000 0.00000 -0.00030 -0.00030 0.91243 A35 2.43079 0.00001 0.00000 0.00046 0.00046 2.43125 A36 1.47441 -0.00001 0.00000 -0.00075 -0.00075 1.47366 A37 1.98209 0.00000 0.00000 0.00033 0.00033 1.98241 A38 1.87020 -0.00002 0.00000 -0.00080 -0.00080 1.86941 A39 2.43103 0.00001 0.00000 0.00022 0.00022 2.43125 A40 1.47445 -0.00001 0.00000 -0.00079 -0.00079 1.47366 A41 2.24368 0.00000 0.00000 0.00050 0.00050 2.24419 D1 -0.02540 0.00000 0.00000 0.00006 0.00006 -0.02534 D2 -2.98440 0.00000 0.00000 -0.00043 -0.00043 -2.98483 D3 3.13338 0.00000 0.00000 0.00003 0.00003 3.13341 D4 0.17438 0.00000 0.00000 -0.00047 -0.00047 0.17392 D5 0.02601 0.00000 0.00000 -0.00001 -0.00001 0.02600 D6 -3.12065 0.00000 0.00000 -0.00003 -0.00003 -3.12068 D7 -3.13351 0.00000 0.00000 0.00002 0.00002 -3.13348 D8 0.00301 0.00000 0.00000 0.00001 0.00001 0.00302 D9 0.00007 0.00000 0.00000 -0.00007 -0.00007 0.00000 D10 -2.96192 0.00000 0.00000 -0.00052 -0.00052 -2.96244 D11 2.96206 0.00000 0.00000 0.00038 0.00038 2.96244 D12 0.00006 0.00000 0.00000 -0.00006 -0.00006 0.00000 D13 -2.68331 0.00003 0.00000 -0.00078 -0.00078 -2.68408 D14 0.09480 0.00000 0.00000 -0.00018 -0.00018 0.09463 D15 2.16285 0.00000 0.00000 0.00012 0.00012 2.16298 D16 0.64416 0.00003 0.00000 -0.00125 -0.00125 0.64291 D17 -2.86092 0.00000 0.00000 -0.00065 -0.00065 -2.86157 D18 -0.79287 0.00000 0.00000 -0.00036 -0.00036 -0.79322 D19 0.02530 0.00000 0.00000 0.00004 0.00004 0.02534 D20 -3.13348 0.00000 0.00000 0.00008 0.00008 -3.13341 D21 2.98431 0.00000 0.00000 0.00052 0.00052 2.98483 D22 -0.17448 0.00000 0.00000 0.00056 0.00056 -0.17392 D23 -0.64402 -0.00003 0.00000 0.00111 0.00111 -0.64291 D24 0.79269 0.00000 0.00000 0.00053 0.00053 0.79322 D25 2.86088 0.00000 0.00000 0.00069 0.00069 2.86157 D26 2.68344 -0.00003 0.00000 0.00065 0.00065 2.68408 D27 -2.16304 0.00000 0.00000 0.00006 0.00006 -2.16298 D28 -0.09485 0.00000 0.00000 0.00022 0.00022 -0.09463 D29 -0.02601 0.00000 0.00000 0.00000 0.00000 -0.02600 D30 3.12066 0.00000 0.00000 0.00002 0.00002 3.12068 D31 3.13352 0.00000 0.00000 -0.00003 -0.00003 3.13348 D32 -0.00300 0.00000 0.00000 -0.00002 -0.00002 -0.00302 D33 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D34 -3.13669 0.00000 0.00000 -0.00001 -0.00001 -3.13670 D35 3.13673 0.00000 0.00000 -0.00004 -0.00004 3.13670 D36 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D37 0.87948 0.00002 0.00000 0.00025 0.00025 0.87973 D38 1.34660 0.00001 0.00000 0.00020 0.00020 1.34680 D39 -1.02186 0.00000 0.00000 0.00010 0.00010 -1.02176 D40 2.68202 0.00001 0.00000 -0.00050 -0.00050 2.68152 D41 3.06207 0.00001 0.00000 0.00026 0.00026 3.06233 D42 -2.75399 0.00000 0.00000 0.00020 0.00020 -2.75379 D43 1.16074 -0.00001 0.00000 0.00010 0.00010 1.16084 D44 -1.41857 0.00000 0.00000 -0.00050 -0.00050 -1.41907 D45 -0.87946 -0.00001 0.00000 -0.00028 -0.00027 -0.87973 D46 -1.34659 -0.00001 0.00000 -0.00021 -0.00021 -1.34680 D47 1.02157 0.00000 0.00000 0.00019 0.00019 1.02175 D48 -2.68191 -0.00001 0.00000 0.00040 0.00040 -2.68152 D49 -3.06207 -0.00001 0.00000 -0.00026 -0.00026 -3.06233 D50 2.75398 0.00000 0.00000 -0.00019 -0.00019 2.75379 D51 -1.16105 0.00001 0.00000 0.00020 0.00020 -1.16085 D52 1.41865 0.00000 0.00000 0.00042 0.00042 1.41907 Item Value Threshold Converged? Maximum Force 0.000095 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.001545 0.001800 YES RMS Displacement 0.000377 0.001200 YES Predicted change in Energy= 1.545087D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4573 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3549 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0899 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4598 -DE/DX = 0.0 ! ! R5 R(2,11) 1.3744 -DE/DX = 0.0001 ! ! R6 R(3,4) 1.4573 -DE/DX = 0.0 ! ! R7 R(3,14) 1.3743 -DE/DX = 0.0001 ! ! R8 R(4,5) 1.3549 -DE/DX = 0.0 ! ! R9 R(4,8) 1.0899 -DE/DX = 0.0 ! ! R10 R(5,6) 1.448 -DE/DX = 0.0 ! ! R11 R(5,9) 1.0895 -DE/DX = 0.0 ! ! R12 R(6,10) 1.0895 -DE/DX = 0.0 ! ! R13 R(11,12) 1.0859 -DE/DX = 0.0 ! ! R14 R(11,13) 1.084 -DE/DX = 0.0 ! ! R15 R(11,16) 2.367 -DE/DX = -0.0001 ! ! R16 R(12,16) 2.479 -DE/DX = 0.0 ! ! R17 R(14,15) 1.0859 -DE/DX = 0.0 ! ! R18 R(14,16) 2.3672 -DE/DX = -0.0001 ! ! R19 R(14,17) 1.084 -DE/DX = 0.0 ! ! R20 R(15,16) 2.4789 -DE/DX = 0.0 ! ! R21 R(16,18) 1.424 -DE/DX = 0.0 ! ! R22 R(16,19) 1.4258 -DE/DX = 0.0 ! ! A1 A(2,1,6) 121.4102 -DE/DX = 0.0 ! ! A2 A(2,1,7) 117.1443 -DE/DX = 0.0 ! ! A3 A(6,1,7) 121.438 -DE/DX = 0.0 ! ! A4 A(1,2,3) 117.9799 -DE/DX = 0.0 ! ! A5 A(1,2,11) 121.3858 -DE/DX = 0.0 ! ! A6 A(3,2,11) 119.8032 -DE/DX = 0.0 ! ! A7 A(2,3,4) 117.9796 -DE/DX = 0.0 ! ! A8 A(2,3,14) 119.8041 -DE/DX = 0.0 ! ! A9 A(4,3,14) 121.3854 -DE/DX = 0.0 ! ! A10 A(3,4,5) 121.4102 -DE/DX = 0.0 ! ! A11 A(3,4,8) 117.1441 -DE/DX = 0.0 ! ! A12 A(5,4,8) 121.4381 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.5939 -DE/DX = 0.0 ! ! A14 A(4,5,9) 121.6231 -DE/DX = 0.0 ! ! A15 A(6,5,9) 117.7824 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.5939 -DE/DX = 0.0 ! ! A17 A(1,6,10) 121.623 -DE/DX = 0.0 ! ! A18 A(5,6,10) 117.7824 -DE/DX = 0.0 ! ! A19 A(2,11,12) 124.1513 -DE/DX = 0.0 ! ! A20 A(2,11,13) 121.1881 -DE/DX = 0.0 ! ! A21 A(2,11,16) 91.3784 -DE/DX = 0.0 ! ! A22 A(12,11,13) 111.7766 -DE/DX = 0.0 ! ! A23 A(13,11,16) 113.297 -DE/DX = 0.0 ! ! A24 A(3,14,15) 124.1546 -DE/DX = 0.0 ! ! A25 A(3,14,16) 91.3751 -DE/DX = 0.0 ! ! A26 A(3,14,17) 121.1883 -DE/DX = 0.0 ! ! A27 A(15,14,17) 111.776 -DE/DX = 0.0 ! ! A28 A(16,14,17) 113.3052 -DE/DX = 0.0 ! ! A29 A(11,16,14) 73.2988 -DE/DX = 0.0 ! ! A30 A(11,16,15) 68.0088 -DE/DX = 0.0 ! ! A31 A(11,16,18) 113.5513 -DE/DX = 0.0 ! ! A32 A(11,16,19) 107.1511 -DE/DX = 0.0 ! ! A33 A(12,16,14) 68.0063 -DE/DX = 0.0 ! ! A34 A(12,16,15) 52.2954 -DE/DX = 0.0 ! ! A35 A(12,16,18) 139.2739 -DE/DX = 0.0 ! ! A36 A(12,16,19) 84.4777 -DE/DX = 0.0 ! ! A37 A(14,16,18) 113.5653 -DE/DX = 0.0 ! ! A38 A(14,16,19) 107.1548 -DE/DX = 0.0 ! ! A39 A(15,16,18) 139.2877 -DE/DX = 0.0 ! ! A40 A(15,16,19) 84.4797 -DE/DX = 0.0 ! ! A41 A(18,16,19) 128.5536 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -1.4556 -DE/DX = 0.0 ! ! D2 D(6,1,2,11) -170.9934 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 179.5293 -DE/DX = 0.0 ! ! D4 D(7,1,2,11) 9.9915 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 1.4904 -DE/DX = 0.0 ! ! D6 D(2,1,6,10) -178.8003 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) -179.5368 -DE/DX = 0.0 ! ! D8 D(7,1,6,10) 0.1725 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.0043 -DE/DX = 0.0 ! ! D10 D(1,2,3,14) -169.7056 -DE/DX = 0.0 ! ! D11 D(11,2,3,4) 169.7135 -DE/DX = 0.0 ! ! D12 D(11,2,3,14) 0.0036 -DE/DX = 0.0 ! ! D13 D(1,2,11,12) -153.7421 -DE/DX = 0.0 ! ! D14 D(1,2,11,13) 5.4319 -DE/DX = 0.0 ! ! D15 D(1,2,11,16) 123.9224 -DE/DX = 0.0 ! ! D16 D(3,2,11,12) 36.9076 -DE/DX = 0.0 ! ! D17 D(3,2,11,13) -163.9184 -DE/DX = 0.0 ! ! D18 D(3,2,11,16) -45.4279 -DE/DX = 0.0 ! ! D19 D(2,3,4,5) 1.4496 -DE/DX = 0.0 ! ! D20 D(2,3,4,8) -179.5354 -DE/DX = 0.0 ! ! D21 D(14,3,4,5) 170.9882 -DE/DX = 0.0 ! ! D22 D(14,3,4,8) -9.9968 -DE/DX = 0.0 ! ! D23 D(2,3,14,15) -36.8995 -DE/DX = 0.0 ! ! D24 D(2,3,14,16) 45.418 -DE/DX = 0.0 ! ! D25 D(2,3,14,17) 163.9163 -DE/DX = 0.0 ! ! D26 D(4,3,14,15) 153.7495 -DE/DX = 0.0 ! ! D27 D(4,3,14,16) -123.9331 -DE/DX = 0.0 ! ! D28 D(4,3,14,17) -5.4347 -DE/DX = 0.0 ! ! D29 D(3,4,5,6) -1.49 -DE/DX = 0.0 ! ! D30 D(3,4,5,9) 178.8006 -DE/DX = 0.0 ! ! D31 D(8,4,5,6) 179.5373 -DE/DX = 0.0 ! ! D32 D(8,4,5,9) -0.1721 -DE/DX = 0.0 ! ! D33 D(4,5,6,1) 0.0013 -DE/DX = 0.0 ! ! D34 D(4,5,6,10) -179.7189 -DE/DX = 0.0 ! ! D35 D(9,5,6,1) 179.7215 -DE/DX = 0.0 ! ! D36 D(9,5,6,10) 0.0014 -DE/DX = 0.0 ! ! D37 D(2,11,16,14) 50.3903 -DE/DX = 0.0 ! ! D38 D(2,11,16,15) 77.1545 -DE/DX = 0.0 ! ! D39 D(2,11,16,18) -58.5481 -DE/DX = 0.0 ! ! D40 D(2,11,16,19) 153.6685 -DE/DX = 0.0 ! ! D41 D(13,11,16,14) 175.4439 -DE/DX = 0.0 ! ! D42 D(13,11,16,15) -157.7918 -DE/DX = 0.0 ! ! D43 D(13,11,16,18) 66.5056 -DE/DX = 0.0 ! ! D44 D(13,11,16,19) -81.2779 -DE/DX = 0.0 ! ! D45 D(3,14,16,11) -50.3891 -DE/DX = 0.0 ! ! D46 D(3,14,16,12) -77.1537 -DE/DX = 0.0 ! ! D47 D(3,14,16,18) 58.5315 -DE/DX = 0.0 ! ! D48 D(3,14,16,19) -153.6624 -DE/DX = 0.0 ! ! D49 D(17,14,16,11) -175.4439 -DE/DX = 0.0 ! ! D50 D(17,14,16,12) 157.7915 -DE/DX = 0.0 ! ! D51 D(17,14,16,18) -66.5233 -DE/DX = 0.0 ! ! D52 D(17,14,16,19) 81.2828 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-274|Freq|RPM6|ZDO|C8H8O2S1|JA1915|02-Nov-20 17|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||T itle Card Required||0,1|C,-1.8048867869,1.4093047142,-0.034219036|C,-0 .6587080304,0.7412322097,-0.637213278|C,-0.6521077189,-0.7182878623,-0 .6627574663|C,-1.7921556907,-1.4173814057,-0.0837728237|C,-2.844370930 3,-0.7415593765,0.4377005631|C,-2.8508861589,0.7061711732,0.4630924244 |H,-1.7920494825,2.498955734,-0.0153663454|H,-1.7695136667,-2.50686308 43,-0.1031482781|H,-3.7070909261,-1.260674713,0.8540157772|H,-3.718165 7478,1.2025855715,0.8972392983|C,0.4783150488,1.4354832579,-0.97493188 46|H,1.1685971284,1.1316904073,-1.7562093018|H,0.591194528,2.483979921 ,-0.7239411449|C,0.4910918037,-1.3899991135,-1.0243039355|H,1.17862451 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A. LINCOLN Job cpu time: 0 days 0 hours 0 minutes 6.0 seconds. File lengths (MBytes): RWF= 31 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 02 14:14:02 2017.