Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 1736. 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 18-Feb-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=H:\3rd year lab\Comp\Exercise 3\Chelo\TS\Final.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity gfprint integral= grid=ultrafine pop=full ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,24=100,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=3,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=1/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.98036 -0.60478 0.05407 C -1.96962 -2.07311 0.07964 C -3.10891 -2.7734 -0.51007 C -4.15522 -2.10065 -1.04059 C -4.16707 -0.64919 -1.06415 C -3.13179 0.05733 -0.55679 C -0.86535 0.09677 0.40902 C -0.84284 -2.7442 0.45912 H -3.08313 -3.86296 -0.49013 H -5.01319 -2.61963 -1.46693 H -5.03357 -0.15842 -1.50636 H -3.12385 1.14722 -0.572 H -0.76617 1.15399 0.19078 H -0.72756 -3.80705 0.27825 H -0.12214 -2.38172 1.18591 H -0.13061 -0.2321 1.13684 S 0.48556 -1.36022 -0.98308 O 0.08006 -1.39948 -2.34561 O 1.79164 -1.34844 -0.4154 Add virtual bond connecting atoms S17 and C7 Dist= 4.58D+00. Add virtual bond connecting atoms S17 and C8 Dist= 4.54D+00. Add virtual bond connecting atoms S17 and H15 Dist= 4.67D+00. Add virtual bond connecting atoms S17 and H16 Dist= 4.69D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4686 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.462 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.3643 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4616 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.3653 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.3523 calculate D2E/DX2 analytically ! ! R7 R(3,9) 1.09 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4517 calculate D2E/DX2 analytically ! ! R9 R(4,10) 1.0896 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3522 calculate D2E/DX2 analytically ! ! R11 R(5,11) 1.0896 calculate D2E/DX2 analytically ! ! R12 R(6,12) 1.09 calculate D2E/DX2 analytically ! ! R13 R(7,13) 1.0841 calculate D2E/DX2 analytically ! ! R14 R(7,16) 1.0852 calculate D2E/DX2 analytically ! ! R15 R(7,17) 2.4261 calculate D2E/DX2 analytically ! ! R16 R(8,14) 1.0843 calculate D2E/DX2 analytically ! ! R17 R(8,15) 1.0858 calculate D2E/DX2 analytically ! ! R18 R(8,17) 2.4 calculate D2E/DX2 analytically ! ! R19 R(15,17) 2.4733 calculate D2E/DX2 analytically ! ! R20 R(16,17) 2.4792 calculate D2E/DX2 analytically ! ! R21 R(17,18) 1.4221 calculate D2E/DX2 analytically ! ! R22 R(17,19) 1.4242 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 117.7651 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 120.2386 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 121.2982 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 117.7961 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 120.1545 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 121.3295 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 121.5357 calculate D2E/DX2 analytically ! ! A8 A(2,3,9) 116.9432 calculate D2E/DX2 analytically ! ! A9 A(4,3,9) 121.5158 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 120.6692 calculate D2E/DX2 analytically ! ! A11 A(3,4,10) 121.7206 calculate D2E/DX2 analytically ! ! A12 A(5,4,10) 117.6098 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 120.6691 calculate D2E/DX2 analytically ! ! A14 A(4,5,11) 117.6082 calculate D2E/DX2 analytically ! ! A15 A(6,5,11) 121.7222 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 121.5437 calculate D2E/DX2 analytically ! ! A17 A(1,6,12) 116.9317 calculate D2E/DX2 analytically ! ! A18 A(5,6,12) 121.5192 calculate D2E/DX2 analytically ! ! A19 A(1,7,13) 121.5924 calculate D2E/DX2 analytically ! ! A20 A(1,7,16) 124.8879 calculate D2E/DX2 analytically ! ! A21 A(1,7,17) 89.8272 calculate D2E/DX2 analytically ! ! A22 A(13,7,16) 111.6297 calculate D2E/DX2 analytically ! ! A23 A(13,7,17) 114.7857 calculate D2E/DX2 analytically ! ! A24 A(2,8,14) 121.5481 calculate D2E/DX2 analytically ! ! A25 A(2,8,15) 124.7319 calculate D2E/DX2 analytically ! ! A26 A(2,8,17) 90.3627 calculate D2E/DX2 analytically ! ! A27 A(14,8,15) 111.6117 calculate D2E/DX2 analytically ! ! A28 A(14,8,17) 113.9644 calculate D2E/DX2 analytically ! ! A29 A(7,17,8) 72.139 calculate D2E/DX2 analytically ! ! A30 A(7,17,15) 66.9215 calculate D2E/DX2 analytically ! ! A31 A(7,17,18) 114.0523 calculate D2E/DX2 analytically ! ! A32 A(7,17,19) 106.0796 calculate D2E/DX2 analytically ! ! A33 A(8,17,16) 67.1075 calculate D2E/DX2 analytically ! ! A34 A(8,17,18) 113.7028 calculate D2E/DX2 analytically ! ! A35 A(8,17,19) 105.8338 calculate D2E/DX2 analytically ! ! A36 A(15,17,16) 51.4639 calculate D2E/DX2 analytically ! ! A37 A(15,17,18) 139.3536 calculate D2E/DX2 analytically ! ! A38 A(15,17,19) 83.061 calculate D2E/DX2 analytically ! ! A39 A(16,17,18) 139.5474 calculate D2E/DX2 analytically ! ! A40 A(16,17,19) 83.2998 calculate D2E/DX2 analytically ! ! A41 A(18,17,19) 130.0624 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.1454 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) 170.5546 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) -170.406 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) 0.0032 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 1.0662 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,12) -179.7622 calculate D2E/DX2 analytically ! ! D7 D(7,1,6,5) 171.5119 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,12) -9.3164 calculate D2E/DX2 analytically ! ! D9 D(2,1,7,13) 166.014 calculate D2E/DX2 analytically ! ! D10 D(2,1,7,16) -30.9658 calculate D2E/DX2 analytically ! ! D11 D(2,1,7,17) 46.6528 calculate D2E/DX2 analytically ! ! D12 D(6,1,7,13) -4.1981 calculate D2E/DX2 analytically ! ! D13 D(6,1,7,16) 158.8221 calculate D2E/DX2 analytically ! ! D14 D(6,1,7,17) -123.5593 calculate D2E/DX2 analytically ! ! D15 D(1,2,3,4) -1.2719 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,9) 179.5618 calculate D2E/DX2 analytically ! ! D17 D(8,2,3,4) -171.5622 calculate D2E/DX2 analytically ! ! D18 D(8,2,3,9) 9.2715 calculate D2E/DX2 analytically ! ! D19 D(1,2,8,14) -166.0394 calculate D2E/DX2 analytically ! ! D20 D(1,2,8,15) 31.8745 calculate D2E/DX2 analytically ! ! D21 D(1,2,8,17) -47.3208 calculate D2E/DX2 analytically ! ! D22 D(3,2,8,14) 4.0248 calculate D2E/DX2 analytically ! ! D23 D(3,2,8,15) -158.0613 calculate D2E/DX2 analytically ! ! D24 D(3,2,8,17) 122.7434 calculate D2E/DX2 analytically ! ! D25 D(2,3,4,5) 1.2123 calculate D2E/DX2 analytically ! ! D26 D(2,3,4,10) -179.0267 calculate D2E/DX2 analytically ! ! D27 D(9,3,4,5) -179.6595 calculate D2E/DX2 analytically ! ! D28 D(9,3,4,10) 0.1015 calculate D2E/DX2 analytically ! ! D29 D(3,4,5,6) 0.0393 calculate D2E/DX2 analytically ! ! D30 D(3,4,5,11) 179.8057 calculate D2E/DX2 analytically ! ! D31 D(10,4,5,6) -179.7313 calculate D2E/DX2 analytically ! ! D32 D(10,4,5,11) 0.0351 calculate D2E/DX2 analytically ! ! D33 D(4,5,6,1) -1.1926 calculate D2E/DX2 analytically ! ! D34 D(4,5,6,12) 179.6737 calculate D2E/DX2 analytically ! ! D35 D(11,5,6,1) 179.0508 calculate D2E/DX2 analytically ! ! D36 D(11,5,6,12) -0.0829 calculate D2E/DX2 analytically ! ! D37 D(1,7,17,8) -51.4268 calculate D2E/DX2 analytically ! ! D38 D(1,7,17,15) -78.3225 calculate D2E/DX2 analytically ! ! D39 D(1,7,17,18) 57.1565 calculate D2E/DX2 analytically ! ! D40 D(1,7,17,19) -153.2826 calculate D2E/DX2 analytically ! ! D41 D(13,7,17,8) -176.571 calculate D2E/DX2 analytically ! ! D42 D(13,7,17,15) 156.5333 calculate D2E/DX2 analytically ! ! D43 D(13,7,17,18) -67.9878 calculate D2E/DX2 analytically ! ! D44 D(13,7,17,19) 81.5731 calculate D2E/DX2 analytically ! ! D45 D(2,8,17,7) 51.4364 calculate D2E/DX2 analytically ! ! D46 D(2,8,17,16) 78.1829 calculate D2E/DX2 analytically ! ! D47 D(2,8,17,18) -57.6011 calculate D2E/DX2 analytically ! ! D48 D(2,8,17,19) 153.6223 calculate D2E/DX2 analytically ! ! D49 D(14,8,17,7) 176.5638 calculate D2E/DX2 analytically ! ! D50 D(14,8,17,16) -156.6897 calculate D2E/DX2 analytically ! ! D51 D(14,8,17,18) 67.5263 calculate D2E/DX2 analytically ! ! D52 D(14,8,17,19) -81.2503 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 -1.980362 -0.604777 0.054075 2 6 0 -1.969615 -2.073105 0.079643 3 6 0 -3.108914 -2.773402 -0.510074 4 6 0 -4.155217 -2.100648 -1.040594 5 6 0 -4.167074 -0.649192 -1.064154 6 6 0 -3.131794 0.057335 -0.556793 7 6 0 -0.865353 0.096766 0.409022 8 6 0 -0.842841 -2.744198 0.459124 9 1 0 -3.083130 -3.862959 -0.490132 10 1 0 -5.013191 -2.619632 -1.466931 11 1 0 -5.033566 -0.158424 -1.506355 12 1 0 -3.123854 1.147224 -0.572003 13 1 0 -0.766168 1.153992 0.190781 14 1 0 -0.727555 -3.807046 0.278254 15 1 0 -0.122140 -2.381718 1.185908 16 1 0 -0.130613 -0.232099 1.136843 17 16 0 0.485562 -1.360223 -0.983082 18 8 0 0.080061 -1.399482 -2.345611 19 8 0 1.791645 -1.348443 -0.415401 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.468590 0.000000 3 C 2.508950 1.461569 0.000000 4 C 2.857608 2.456124 1.352331 0.000000 5 C 2.456444 2.857381 2.437001 1.451696 0.000000 6 C 1.461967 2.508881 2.831215 2.436873 1.352184 7 C 1.364330 2.456873 3.757149 4.213457 3.691621 8 C 2.456652 1.365281 2.464809 3.692580 4.214256 9 H 3.482529 2.183606 1.090044 2.134975 3.439874 10 H 3.946030 3.457447 2.136701 1.089599 2.181921 11 H 3.457778 3.945781 3.396317 2.181895 1.089589 12 H 2.183817 3.482446 3.921144 3.439762 2.134861 13 H 2.141547 3.445982 4.626454 4.857429 4.048765 14 H 3.445912 2.142128 2.713071 4.049694 4.858435 15 H 2.809191 2.175368 3.456963 4.615411 4.942258 16 H 2.175511 2.808719 4.247450 4.942686 4.616424 17 S 2.779780 2.768660 3.891153 4.699826 4.707352 18 O 3.261195 3.246043 3.927647 4.486901 4.499247 19 O 3.873175 3.862290 5.104405 6.026761 6.034581 6 7 8 9 10 6 C 0.000000 7 C 2.463962 0.000000 8 C 3.757656 2.841495 0.000000 9 H 3.921163 4.626709 2.677986 0.000000 10 H 3.396198 5.301186 4.595326 2.495022 0.000000 11 H 2.136576 4.594322 5.302029 4.308189 2.461608 12 H 1.090024 2.677069 4.627030 5.011017 4.308096 13 H 2.712510 1.084063 3.908167 5.567922 5.918230 14 H 4.627214 3.908431 1.084274 2.478362 4.777269 15 H 4.247823 2.701629 1.085825 3.710882 5.569249 16 H 3.458217 1.085227 2.697631 4.954548 6.026568 17 S 3.908511 2.426055 2.400000 4.386599 5.661846 18 O 3.954516 3.274228 3.244464 4.417839 5.310561 19 O 5.122153 3.134955 3.106999 5.485600 7.001959 11 12 13 14 15 11 H 0.000000 12 H 2.494941 0.000000 13 H 4.776337 2.478017 0.000000 14 H 5.919375 5.568660 4.961959 0.000000 15 H 6.026062 4.955196 3.729115 1.794972 0.000000 16 H 5.570536 3.712436 1.794495 3.724750 2.150196 17 S 5.672646 4.414087 3.044020 3.008249 2.473312 18 O 5.328579 4.460546 3.697245 3.651476 3.671144 19 O 7.013546 5.514980 3.629331 3.587792 2.700819 16 17 18 19 16 H 0.000000 17 S 2.479197 0.000000 18 O 3.678947 1.422131 0.000000 19 O 2.711229 1.424168 2.580278 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.655537 0.750393 -0.645888 2 6 0 0.644790 -0.717935 -0.671456 3 6 0 1.784089 -1.418232 -0.081739 4 6 0 2.830392 -0.745478 0.448781 5 6 0 2.842249 0.705978 0.472341 6 6 0 1.806969 1.412505 -0.035020 7 6 0 -0.459472 1.451936 -1.000835 8 6 0 -0.481984 -1.389028 -1.050937 9 1 0 1.758305 -2.507789 -0.101681 10 1 0 3.688366 -1.264462 0.875118 11 1 0 3.708741 1.196746 0.914542 12 1 0 1.799029 2.502394 -0.019810 13 1 0 -0.558657 2.509162 -0.782594 14 1 0 -0.597270 -2.451876 -0.870067 15 1 0 -1.202685 -1.026548 -1.777721 16 1 0 -1.194212 1.123071 -1.728656 17 16 0 -1.810387 -0.005053 0.391269 18 8 0 -1.404886 -0.044312 1.753798 19 8 0 -3.116470 0.006727 -0.176412 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9668742 0.7024722 0.6583236 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 1.238785443388 1.418037194490 -1.220551539888 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 1.218476597745 -1.356700599058 -1.268868057654 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 3.371439710821 -2.680070108844 -0.154464431747 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 5.348665814003 -1.408749264748 0.848073076272 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C5 Shell 5 SP 6 bf 17 - 20 5.371072256126 1.334105069517 0.892595023963 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C6 Shell 6 SP 6 bf 21 - 24 3.414676565492 2.669247576023 -0.066178316544 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C7 Shell 7 SP 6 bf 25 - 28 -0.868276221955 2.743761303717 -1.891304161577 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C8 Shell 8 SP 6 bf 29 - 32 -0.910817657123 -2.624882610300 -1.985983220287 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H9 Shell 9 S 6 bf 33 - 33 3.322715042714 -4.739034445734 -0.192149350289 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H10 Shell 10 S 6 bf 34 - 34 6.970001717669 -2.389486868078 1.653733246588 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H11 Shell 11 S 6 bf 35 - 35 7.008504818723 2.261522208560 1.728233809651 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H12 Shell 12 S 6 bf 36 - 36 3.399672109485 4.728839301045 -0.037435582063 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H13 Shell 13 S 6 bf 37 - 37 -1.055708738043 4.741628901507 -1.478888440610 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H14 Shell 14 S 6 bf 38 - 38 -1.128676594323 -4.633374254413 -1.644188454632 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H15 Shell 15 S 6 bf 39 - 39 -2.272745180968 -1.939894701828 -3.359405938050 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H16 Shell 16 S 6 bf 40 - 40 -2.256733591625 2.122296498456 -3.266686525340 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom S17 Shell 17 SPD 6 bf 41 - 49 -3.421135559972 -0.009548922730 0.739391146917 0.1312982083D+02 -0.9737395526D-02 -0.8104943356D-02 0.6633434386D-02 0.3780719926D+01 -0.7265876782D-01 -0.1715478915D-01 0.5958177963D-01 0.1487051804D+01 -0.1716155198D+00 0.7369785762D-01 0.2401949582D+00 0.6796332161D+00 0.1289776243D+00 0.3965149986D+00 0.4648114679D+00 0.3382303503D+00 0.7288614510D+00 0.4978084880D+00 0.3434092326D+00 0.1737022754D+00 0.3013317422D+00 0.1174825823D+00 0.5389056980D-01 Atom O18 Shell 18 SP 6 bf 50 - 53 -2.654849722262 -0.083737669628 3.314197805032 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom O19 Shell 19 SP 6 bf 54 - 57 -5.889274737120 0.012712014551 -0.333370473925 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.4547214358 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Nonelectrostatic core Hamiltonian diagonalized for initial guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.342265567815E-02 A.U. after 19 cycles NFock= 18 Conv=0.64D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.94D-03 Max=7.25D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.58D-03 Max=2.37D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.75D-04 Max=4.00D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.64D-05 Max=5.88D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.71D-05 Max=1.73D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.14D-06 Max=4.31D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.19D-06 Max=1.29D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.54D-07 Max=2.57D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 41 RMS=7.24D-08 Max=6.26D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=1.69D-08 Max=1.61D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.12D-09 Max=3.35D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.17772 -1.10867 -1.09340 -1.03210 -0.99912 Alpha occ. eigenvalues -- -0.91205 -0.85725 -0.78165 -0.73623 -0.73050 Alpha occ. eigenvalues -- -0.64135 -0.62073 -0.60282 -0.55263 -0.55186 Alpha occ. eigenvalues -- -0.54187 -0.53782 -0.53223 -0.52032 -0.51022 Alpha occ. eigenvalues -- -0.48265 -0.46626 -0.44246 -0.43324 -0.43020 Alpha occ. eigenvalues -- -0.41471 -0.40211 -0.33110 -0.32927 Alpha virt. eigenvalues -- -0.05206 -0.01481 0.01800 0.02739 0.04231 Alpha virt. eigenvalues -- 0.08160 0.10415 0.12888 0.13296 0.14579 Alpha virt. eigenvalues -- 0.15824 0.17130 0.17769 0.18409 0.19725 Alpha virt. eigenvalues -- 0.19777 0.20283 0.20418 0.20850 0.21371 Alpha virt. eigenvalues -- 0.21487 0.21490 0.22108 0.29395 0.29887 Alpha virt. eigenvalues -- 0.30516 0.30910 0.34253 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17772 -1.10867 -1.09340 -1.03210 -0.99912 1 1 C 1S 0.05817 0.41219 -0.06002 -0.25050 -0.30430 2 1PX -0.02421 0.02716 -0.00085 0.18426 0.00118 3 1PY -0.00958 -0.05803 0.00499 0.02187 -0.20434 4 1PZ 0.00289 0.03070 0.00501 0.06951 -0.01999 5 2 C 1S 0.05925 0.41239 -0.05942 -0.25146 0.30263 6 1PX -0.02484 0.02792 -0.00103 0.18414 -0.00366 7 1PY 0.00912 0.05645 -0.00554 -0.02642 -0.20481 8 1PZ 0.00339 0.03289 0.00501 0.06870 0.01345 9 3 C 1S 0.01780 0.32727 -0.04560 0.17528 0.37898 10 1PX -0.00939 -0.01567 0.00051 0.15245 -0.03727 11 1PY 0.00695 0.11571 -0.01539 0.06203 0.00401 12 1PZ -0.00268 -0.00597 0.00181 0.07310 -0.01798 13 4 C 1S 0.00833 0.29703 -0.04340 0.38830 0.17198 14 1PX -0.00554 -0.09787 0.01302 -0.03747 -0.07624 15 1PY 0.00159 0.04546 -0.00669 0.06427 -0.11704 16 1PZ -0.00227 -0.04850 0.00699 -0.01957 -0.03949 17 5 C 1S 0.00828 0.29702 -0.04356 0.38871 -0.17039 18 1PX -0.00549 -0.09860 0.01324 -0.03874 0.07436 19 1PY -0.00148 -0.04226 0.00613 -0.06269 -0.11983 20 1PZ -0.00230 -0.04987 0.00723 -0.02170 0.03555 21 6 C 1S 0.01736 0.32715 -0.04612 0.17635 -0.37866 22 1PX -0.00917 -0.01744 0.00095 0.15125 0.03814 23 1PY -0.00672 -0.11513 0.01532 -0.06686 0.00253 24 1PZ -0.00282 -0.00967 0.00233 0.07085 0.01834 25 7 C 1S 0.06248 0.20261 -0.05275 -0.31563 -0.30719 26 1PX -0.00700 0.08789 -0.00032 -0.05366 -0.10141 27 1PY -0.02564 -0.06740 0.01415 0.08085 0.00185 28 1PZ 0.01618 0.03043 0.00525 -0.00970 -0.03720 29 8 C 1S 0.06527 0.20271 -0.05275 -0.31723 0.30566 30 1PX -0.00752 0.08904 0.00017 -0.05530 0.10078 31 1PY 0.02551 0.06487 -0.01433 -0.07959 -0.00146 32 1PZ 0.01828 0.03277 0.00526 -0.01261 0.03707 33 9 H 1S 0.00607 0.10031 -0.01445 0.04565 0.17318 34 10 H 1S 0.00149 0.08437 -0.01276 0.14440 0.06903 35 11 H 1S 0.00148 0.08437 -0.01281 0.14456 -0.06838 36 12 H 1S 0.00583 0.10029 -0.01468 0.04615 -0.17320 37 13 H 1S 0.02083 0.06598 -0.01771 -0.10563 -0.14160 38 14 H 1S 0.02216 0.06602 -0.01769 -0.10633 0.14110 39 15 H 1S 0.03840 0.07069 -0.03774 -0.14302 0.09312 40 16 H 1S 0.03742 0.07072 -0.03738 -0.14261 -0.09351 41 17 S 1S 0.63482 -0.02785 -0.00729 -0.01881 0.00008 42 1PX -0.15126 0.11688 0.30435 -0.09332 0.00107 43 1PY -0.00579 -0.00058 -0.00957 -0.00061 -0.04546 44 1PZ 0.14263 0.00183 0.36887 0.06788 -0.00243 45 1D 0 0.04245 0.00529 0.07484 0.00298 -0.00006 46 1D+1 0.07655 -0.01492 -0.00906 0.01542 -0.00035 47 1D-1 -0.00340 0.00011 -0.00267 -0.00048 0.00340 48 1D+2 0.05260 -0.01209 -0.04262 0.00717 -0.00003 49 1D-2 -0.00195 0.00023 -0.00004 -0.00022 -0.00398 50 18 O 1S 0.44659 0.02193 0.58737 0.05652 -0.00182 51 1PX -0.10008 0.01829 -0.03169 -0.02480 0.00046 52 1PY 0.00669 0.00012 0.00529 0.00044 -0.01082 53 1PZ -0.24342 -0.00876 -0.17993 -0.00408 -0.00006 54 19 O 1S 0.42951 -0.15348 -0.57031 0.08836 -0.00090 55 1PX 0.22499 -0.04604 -0.17713 0.00900 -0.00002 56 1PY -0.00312 0.00059 0.00079 -0.00042 -0.01097 57 1PZ 0.12646 -0.03182 -0.04633 0.03010 -0.00065 6 7 8 9 10 O O O O O Eigenvalues -- -0.91205 -0.85725 -0.78165 -0.73623 -0.73050 1 1 C 1S -0.13343 -0.19452 0.20880 0.20749 -0.04044 2 1PX 0.15704 -0.21434 -0.04077 0.13871 0.02046 3 1PY -0.08909 0.07316 -0.30988 0.11807 -0.05067 4 1PZ 0.06007 -0.08562 -0.03680 0.07016 0.05250 5 2 C 1S 0.13137 -0.19637 0.20909 -0.21045 -0.01932 6 1PX -0.15881 -0.21467 -0.03607 -0.13261 0.03644 7 1PY -0.08461 -0.06571 0.31133 0.12772 0.03608 8 1PZ -0.06338 -0.08795 -0.02618 -0.05984 0.06248 9 3 C 1S -0.28609 -0.19075 -0.28727 -0.12621 0.04691 10 1PX -0.16646 0.14928 -0.01857 0.25869 -0.00264 11 1PY -0.01098 -0.01851 0.19962 0.00917 0.00833 12 1PZ -0.07984 0.08153 -0.01096 0.13449 0.00911 13 4 C 1S -0.28263 0.29481 0.10000 0.24037 -0.04509 14 1PX 0.06636 0.15561 0.10738 0.06385 -0.05827 15 1PY 0.18623 0.11413 0.20087 -0.15132 -0.02311 16 1PZ 0.03650 0.08147 0.05438 0.03144 -0.02476 17 5 C 1S 0.28429 0.29301 0.10041 -0.24423 -0.01927 18 1PX -0.06285 0.15388 0.10414 -0.07244 -0.04987 19 1PY 0.18796 -0.12041 -0.20401 -0.14575 0.04052 20 1PZ -0.03011 0.07769 0.04773 -0.03876 -0.01972 21 6 C 1S 0.28548 -0.19150 -0.28719 0.13057 0.03227 22 1PX 0.16738 0.14804 -0.02140 -0.25770 0.02469 23 1PY -0.01620 0.01342 -0.19889 0.01637 -0.01039 24 1PZ 0.07984 0.08118 -0.01737 -0.13232 0.02269 25 7 C 1S -0.35495 0.28071 -0.17040 -0.25076 -0.06653 26 1PX -0.03208 -0.10663 0.05951 0.19725 -0.07684 27 1PY 0.00015 0.01145 -0.17709 -0.07390 -0.04468 28 1PZ -0.00452 -0.05026 0.01078 0.09047 0.03456 29 8 C 1S 0.35527 0.27895 -0.17053 0.24052 -0.09579 30 1PX 0.03126 -0.10737 0.06255 -0.20453 -0.05666 31 1PY -0.00079 -0.00799 0.17573 -0.06252 0.05305 32 1PZ 0.00416 -0.05083 0.01724 -0.08866 0.04882 33 9 H 1S -0.11818 -0.07570 -0.24903 -0.06780 0.01505 34 10 H 1S -0.13834 0.18973 0.05161 0.19060 -0.04823 35 11 H 1S 0.13925 0.18871 0.05188 -0.19504 -0.02727 36 12 H 1S 0.11796 -0.07603 -0.24906 0.06885 0.00734 37 13 H 1S -0.16066 0.13486 -0.18330 -0.16336 -0.04838 38 14 H 1S 0.16091 0.13400 -0.18337 0.15635 -0.06738 39 15 H 1S 0.14477 0.19359 -0.08316 0.20702 -0.02521 40 16 H 1S -0.14420 0.19449 -0.08289 -0.20987 -0.00052 41 17 S 1S 0.00113 0.08592 -0.00183 0.02778 0.50620 42 1PX 0.00176 0.07430 0.00597 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1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 1PX 1.65437 52 1PY 0.00000 1.61918 53 1PZ 0.00000 0.00000 1.47989 54 19 O 1S 0.00000 0.00000 0.00000 1.87398 55 1PX 0.00000 0.00000 0.00000 0.00000 1.52759 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 56 1PY 1.62830 57 1PZ 0.00000 1.62692 Gross orbital populations: 1 1 1 C 1S 1.09065 2 1PX 0.94284 3 1PY 0.95218 4 1PZ 0.95761 5 2 C 1S 1.09082 6 1PX 0.94179 7 1PY 0.95210 8 1PZ 0.95662 9 3 C 1S 1.11120 10 1PX 0.98519 11 1PY 1.07216 12 1PZ 1.00577 13 4 C 1S 1.10842 14 1PX 1.03326 15 1PY 0.99151 16 1PZ 0.99026 17 5 C 1S 1.10837 18 1PX 1.03461 19 1PY 0.98947 20 1PZ 0.99217 21 6 C 1S 1.11124 22 1PX 0.98475 23 1PY 1.07246 24 1PZ 1.00494 25 7 C 1S 1.13202 26 1PX 1.05960 27 1PY 1.12997 28 1PZ 1.08054 29 8 C 1S 1.13221 30 1PX 1.05905 31 1PY 1.13460 32 1PZ 1.07990 33 9 H 1S 0.84401 34 10 H 1S 0.84963 35 11 H 1S 0.84956 36 12 H 1S 0.84418 37 13 H 1S 0.83457 38 14 H 1S 0.83414 39 15 H 1S 0.82314 40 16 H 1S 0.82397 41 17 S 1S 1.83861 42 1PX 0.82367 43 1PY 0.75730 44 1PZ 0.81427 45 1D 0 0.10886 46 1D+1 0.21218 47 1D-1 0.05377 48 1D+2 0.07047 49 1D-2 0.04475 50 18 O 1S 1.87439 51 1PX 1.65437 52 1PY 1.61918 53 1PZ 1.47989 54 19 O 1S 1.87398 55 1PX 1.52759 56 1PY 1.62830 57 1PZ 1.62692 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.943270 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.941342 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.174317 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.123457 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.124632 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.173389 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 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 C 4.402131 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.405757 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.844012 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.849627 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.849560 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.844183 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.834567 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.834145 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.823142 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.823970 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.723878 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.627831 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 C 0.000000 8 C 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 S 0.000000 18 O 0.000000 19 O 6.656791 Mulliken charges: 1 1 C 0.056730 2 C 0.058658 3 C -0.174317 4 C -0.123457 5 C -0.124632 6 C -0.173389 7 C -0.402131 8 C -0.405757 9 H 0.155988 10 H 0.150373 11 H 0.150440 12 H 0.155817 13 H 0.165433 14 H 0.165855 15 H 0.176858 16 H 0.176030 17 S 1.276122 18 O -0.627831 19 O -0.656791 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.056730 2 C 0.058658 3 C -0.018329 4 C 0.026916 5 C 0.025808 6 C -0.017572 7 C -0.060668 8 C -0.063043 17 S 1.276122 18 O -0.627831 19 O -0.656791 APT charges: 1 1 C 0.056730 2 C 0.058658 3 C -0.174317 4 C -0.123457 5 C -0.124632 6 C -0.173389 7 C -0.402131 8 C -0.405757 9 H 0.155988 10 H 0.150373 11 H 0.150440 12 H 0.155817 13 H 0.165433 14 H 0.165855 15 H 0.176858 16 H 0.176030 17 S 1.276122 18 O -0.627831 19 O -0.656791 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.056730 2 C 0.058658 3 C -0.018329 4 C 0.026916 5 C 0.025808 6 C -0.017572 7 C -0.060668 8 C -0.063043 17 S 1.276122 18 O -0.627831 19 O -0.656791 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.2761 Y= 0.0691 Z= -1.8997 Tot= 3.7877 N-N= 3.374547214358D+02 E-N=-6.030220319775D+02 KE=-3.433542783386D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.177719 -0.910221 2 O -1.108670 -1.100474 3 O -1.093403 -0.873347 4 O -1.032099 -1.025085 5 O -0.999119 -1.003750 6 O -0.912054 -0.910849 7 O -0.857247 -0.858530 8 O -0.781653 -0.776665 9 O -0.736231 -0.735377 10 O -0.730504 -0.606355 11 O -0.641351 -0.624094 12 O -0.620734 -0.577126 13 O -0.602823 -0.608341 14 O -0.552635 -0.419678 15 O -0.551859 -0.452178 16 O -0.541866 -0.438016 17 O -0.537821 -0.519562 18 O -0.532234 -0.417507 19 O -0.520325 -0.530425 20 O -0.510216 -0.481370 21 O -0.482652 -0.441417 22 O -0.466260 -0.448601 23 O -0.442460 -0.437864 24 O -0.433245 -0.269552 25 O -0.430202 -0.270011 26 O -0.414707 -0.387666 27 O -0.402112 -0.407519 28 O -0.331097 -0.322397 29 O -0.329272 -0.313734 30 V -0.052064 -0.299595 31 V -0.014813 -0.164655 32 V 0.017996 -0.259528 33 V 0.027392 -0.239288 34 V 0.042308 -0.101157 35 V 0.081600 -0.238711 36 V 0.104153 -0.032963 37 V 0.128883 -0.216469 38 V 0.132960 -0.209229 39 V 0.145786 -0.230209 40 V 0.158237 -0.196629 41 V 0.171297 -0.215001 42 V 0.177691 -0.197607 43 V 0.184095 -0.208885 44 V 0.197250 -0.235271 45 V 0.197767 -0.220864 46 V 0.202830 -0.239692 47 V 0.204182 -0.241881 48 V 0.208499 -0.268322 49 V 0.213713 -0.224338 50 V 0.214865 -0.230364 51 V 0.214898 -0.230486 52 V 0.221081 -0.232649 53 V 0.293951 -0.068902 54 V 0.298873 -0.124016 55 V 0.305160 -0.091815 56 V 0.309104 -0.106123 57 V 0.342528 -0.038724 Total kinetic energy from orbitals=-3.433542783386D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 123.965 -0.787 79.410 32.257 -0.164 56.405 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000040736 0.000038769 -0.000022265 2 6 -0.000029833 -0.000072074 -0.000019184 3 6 -0.000013087 0.000039922 -0.000003124 4 6 0.000034064 -0.000048597 0.000018106 5 6 -0.000009212 0.000010269 -0.000003124 6 6 0.000025579 -0.000004808 0.000015186 7 6 -0.003140710 0.003513802 0.003323999 8 6 -0.003535549 -0.003721418 0.003843298 9 1 -0.000005571 0.000015602 -0.000002505 10 1 -0.000003145 -0.000002993 -0.000001444 11 1 -0.000009933 0.000001337 -0.000005997 12 1 -0.000000289 -0.000009143 -0.000001482 13 1 -0.000018075 0.000003489 0.000001796 14 1 -0.000023317 -0.000001423 0.000000704 15 1 0.000001147 0.000019367 0.000009658 16 1 0.000004111 -0.000016316 0.000013223 17 16 0.006776727 0.000200920 -0.007184838 18 8 -0.000004690 0.000002449 0.000017354 19 8 -0.000007481 0.000030844 0.000000640 ------------------------------------------------------------------- Cartesian Forces: Max 0.007184838 RMS 0.001737041 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004691883 RMS 0.000688827 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 --- -0.01919 0.00488 0.00569 0.00681 0.00814 Eigenvalues --- 0.00855 0.01049 0.01308 0.01492 0.01588 Eigenvalues --- 0.01705 0.01956 0.02005 0.02224 0.02298 Eigenvalues --- 0.02547 0.02864 0.03011 0.03168 0.03482 Eigenvalues --- 0.03527 0.04198 0.06490 0.07906 0.10124 Eigenvalues --- 0.10361 0.10913 0.11041 0.11055 0.11412 Eigenvalues --- 0.14739 0.14835 0.15976 0.22864 0.23491 Eigenvalues --- 0.25889 0.26180 0.27002 0.27111 0.27496 Eigenvalues --- 0.27972 0.30189 0.36923 0.38568 0.42213 Eigenvalues --- 0.49979 0.52622 0.57736 0.61952 0.64562 Eigenvalues --- 0.70879 Eigenvectors required to have negative eigenvalues: R15 R18 D20 D10 D23 1 0.51269 0.50974 -0.30910 0.30600 -0.24357 D13 R20 R19 A29 A41 1 0.24202 0.13352 0.13140 -0.10293 0.08701 RFO step: Lambda0=1.846912910D-03 Lambda=-4.32677543D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03104765 RMS(Int)= 0.00111696 Iteration 2 RMS(Cart)= 0.00100074 RMS(Int)= 0.00037441 Iteration 3 RMS(Cart)= 0.00000178 RMS(Int)= 0.00037441 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00037441 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77523 0.00083 0.00000 -0.01833 -0.01872 2.75651 R2 2.76272 -0.00004 0.00000 -0.00933 -0.00938 2.75334 R3 2.57821 0.00049 0.00000 0.01992 0.01989 2.59810 R4 2.76197 -0.00005 0.00000 -0.00884 -0.00891 2.75305 R5 2.58001 0.00042 0.00000 0.01872 0.01848 2.59849 R6 2.55554 -0.00002 0.00000 0.00514 0.00520 2.56074 R7 2.05989 -0.00002 0.00000 -0.00032 -0.00032 2.05957 R8 2.74331 0.00007 0.00000 -0.00732 -0.00719 2.73612 R9 2.05904 0.00000 0.00000 -0.00012 -0.00012 2.05892 R10 2.55526 0.00005 0.00000 0.00536 0.00544 2.56069 R11 2.05902 0.00001 0.00000 -0.00007 -0.00007 2.05895 R12 2.05985 -0.00001 0.00000 -0.00028 -0.00028 2.05957 R13 2.04858 0.00000 0.00000 0.00021 0.00021 2.04879 R14 2.05078 -0.00004 0.00000 0.00109 0.00150 2.05228 R15 4.58458 0.00422 0.00000 -0.14059 -0.14098 4.44360 R16 2.04898 0.00000 0.00000 0.00002 0.00002 2.04900 R17 2.05191 -0.00006 0.00000 0.00031 0.00046 2.05237 R18 4.53534 0.00469 0.00000 -0.09371 -0.09391 4.44143 R19 4.67388 0.00121 0.00000 -0.00321 -0.00292 4.67096 R20 4.68500 0.00108 0.00000 -0.01262 -0.01229 4.67271 R21 2.68744 -0.00002 0.00000 0.00522 0.00522 2.69266 R22 2.69129 -0.00001 0.00000 0.00442 0.00442 2.69570 A1 2.05539 -0.00009 0.00000 0.00398 0.00408 2.05947 A2 2.09856 0.00011 0.00000 -0.00946 -0.01039 2.08817 A3 2.11705 0.00002 0.00000 0.00205 0.00266 2.11971 A4 2.05593 -0.00006 0.00000 0.00371 0.00392 2.05985 A5 2.09709 0.00007 0.00000 -0.00855 -0.00969 2.08740 A6 2.11760 0.00003 0.00000 0.00165 0.00240 2.12000 A7 2.12120 0.00001 0.00000 -0.00251 -0.00271 2.11849 A8 2.04104 0.00000 0.00000 0.00382 0.00392 2.04496 A9 2.12085 -0.00001 0.00000 -0.00135 -0.00125 2.11960 A10 2.10608 0.00008 0.00000 -0.00142 -0.00141 2.10466 A11 2.12443 -0.00004 0.00000 -0.00178 -0.00178 2.12265 A12 2.05268 -0.00004 0.00000 0.00319 0.00319 2.05587 A13 2.10607 0.00007 0.00000 -0.00134 -0.00132 2.10475 A14 2.05265 -0.00004 0.00000 0.00318 0.00317 2.05582 A15 2.12445 -0.00003 0.00000 -0.00185 -0.00186 2.12260 A16 2.12134 0.00000 0.00000 -0.00262 -0.00279 2.11855 A17 2.04084 0.00000 0.00000 0.00395 0.00403 2.04487 A18 2.12091 0.00000 0.00000 -0.00137 -0.00129 2.11962 A19 2.12219 0.00011 0.00000 -0.00817 -0.00816 2.11402 A20 2.17970 0.00006 0.00000 -0.01134 -0.01291 2.16679 A21 1.56778 0.00085 0.00000 0.03384 0.03435 1.60213 A22 1.94831 0.00001 0.00000 0.00191 0.00107 1.94937 A23 2.00339 -0.00028 0.00000 -0.03336 -0.03356 1.96983 A24 2.12141 0.00010 0.00000 -0.00790 -0.00782 2.11359 A25 2.17698 0.00010 0.00000 -0.00978 -0.01095 2.16604 A26 1.57713 0.00080 0.00000 0.02588 0.02622 1.60334 A27 1.94799 0.00002 0.00000 0.00201 0.00135 1.94935 A28 1.98905 -0.00018 0.00000 -0.01699 -0.01723 1.97182 A29 1.25906 -0.00097 0.00000 0.02691 0.02625 1.28531 A30 1.16800 -0.00053 0.00000 0.02547 0.02548 1.19348 A31 1.99059 0.00005 0.00000 -0.01440 -0.01427 1.97632 A32 1.85144 0.00021 0.00000 0.02730 0.02678 1.87822 A33 1.17125 -0.00055 0.00000 0.02190 0.02248 1.19373 A34 1.98449 0.00005 0.00000 -0.00475 -0.00449 1.98000 A35 1.84715 0.00026 0.00000 0.03289 0.03251 1.87966 A36 0.89821 -0.00010 0.00000 0.01923 0.02058 0.91879 A37 2.43218 -0.00022 0.00000 -0.00115 -0.00130 2.43088 A38 1.44969 0.00033 0.00000 0.03342 0.03328 1.48296 A39 2.43556 -0.00019 0.00000 -0.00811 -0.00872 2.42684 A40 1.45386 0.00029 0.00000 0.02827 0.02817 1.48202 A41 2.27002 -0.00004 0.00000 -0.03464 -0.03476 2.23526 D1 0.00254 0.00001 0.00000 -0.00394 -0.00395 -0.00141 D2 2.97674 0.00023 0.00000 -0.02481 -0.02452 2.95222 D3 -2.97415 -0.00024 0.00000 0.01887 0.01861 -2.95554 D4 0.00006 -0.00001 0.00000 -0.00200 -0.00196 -0.00191 D5 0.01861 -0.00008 0.00000 0.00861 0.00863 0.02724 D6 -3.13744 -0.00008 0.00000 0.00493 0.00496 -3.13249 D7 2.99345 0.00018 0.00000 -0.01560 -0.01565 2.97780 D8 -0.16260 0.00018 0.00000 -0.01928 -0.01933 -0.18193 D9 2.89749 0.00027 0.00000 -0.04903 -0.04884 2.84865 D10 -0.54045 0.00107 0.00000 -0.12607 -0.12544 -0.66589 D11 0.81425 -0.00002 0.00000 -0.02925 -0.02910 0.78515 D12 -0.07327 0.00003 0.00000 -0.02553 -0.02556 -0.09883 D13 2.77197 0.00082 0.00000 -0.10257 -0.10216 2.66981 D14 -2.15652 -0.00027 0.00000 -0.00575 -0.00581 -2.16233 D15 -0.02220 0.00007 0.00000 -0.00306 -0.00309 -0.02529 D16 3.13394 0.00007 0.00000 0.00035 0.00034 3.13428 D17 -2.99433 -0.00017 0.00000 0.01909 0.01911 -2.97522 D18 0.16182 -0.00017 0.00000 0.02251 0.02253 0.18435 D19 -2.89793 -0.00022 0.00000 0.04825 0.04802 -2.84992 D20 0.55632 -0.00117 0.00000 0.11292 0.11241 0.66872 D21 -0.82590 0.00015 0.00000 0.04297 0.04262 -0.78328 D22 0.07025 0.00001 0.00000 0.02678 0.02680 0.09705 D23 -2.75869 -0.00094 0.00000 0.09145 0.09120 -2.66749 D24 2.14228 0.00038 0.00000 0.02150 0.02141 2.16369 D25 0.02116 -0.00007 0.00000 0.00574 0.00574 0.02690 D26 -3.12460 -0.00002 0.00000 0.00483 0.00483 -3.11977 D27 -3.13565 -0.00007 0.00000 0.00221 0.00221 -3.13344 D28 0.00177 -0.00002 0.00000 0.00130 0.00130 0.00307 D29 0.00069 0.00000 0.00000 -0.00116 -0.00115 -0.00046 D30 3.13820 0.00005 0.00000 -0.00192 -0.00192 3.13628 D31 -3.13690 -0.00005 0.00000 -0.00027 -0.00026 -3.13716 D32 0.00061 0.00000 0.00000 -0.00103 -0.00103 -0.00042 D33 -0.02082 0.00007 0.00000 -0.00615 -0.00615 -0.02697 D34 3.13590 0.00007 0.00000 -0.00235 -0.00237 3.13353 D35 3.12503 0.00003 0.00000 -0.00537 -0.00536 3.11966 D36 -0.00145 0.00002 0.00000 -0.00157 -0.00158 -0.00302 D37 -0.89757 0.00063 0.00000 0.02323 0.02325 -0.87431 D38 -1.36699 0.00068 0.00000 0.02432 0.02437 -1.34261 D39 0.99757 0.00032 0.00000 0.03044 0.03019 1.02776 D40 -2.67529 0.00063 0.00000 -0.01089 -0.01136 -2.68665 D41 -3.08175 0.00011 0.00000 0.02429 0.02469 -3.05706 D42 2.73202 0.00016 0.00000 0.02539 0.02581 2.75783 D43 -1.18661 -0.00019 0.00000 0.03151 0.03162 -1.15499 D44 1.42372 0.00011 0.00000 -0.00983 -0.00993 1.41379 D45 0.89773 -0.00059 0.00000 -0.02359 -0.02382 0.87391 D46 1.36455 -0.00063 0.00000 -0.02196 -0.02253 1.34201 D47 -1.00533 -0.00030 0.00000 -0.01803 -0.01819 -1.02351 D48 2.68122 -0.00064 0.00000 0.00283 0.00317 2.68438 D49 3.08162 -0.00009 0.00000 -0.02386 -0.02413 3.05749 D50 -2.73475 -0.00013 0.00000 -0.02223 -0.02284 -2.75759 D51 1.17856 0.00020 0.00000 -0.01830 -0.01849 1.16007 D52 -1.41808 -0.00015 0.00000 0.00255 0.00286 -1.41522 Item Value Threshold Converged? Maximum Force 0.004692 0.000450 NO RMS Force 0.000689 0.000300 NO Maximum Displacement 0.148234 0.001800 NO RMS Displacement 0.031048 0.001200 NO Predicted change in Energy= 7.837062D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.986066 -0.613839 0.045588 2 6 0 -1.978756 -2.072230 0.073759 3 6 0 -3.117540 -2.773652 -0.503818 4 6 0 -4.170203 -2.099452 -1.026895 5 6 0 -4.177053 -0.651870 -1.056006 6 6 0 -3.131228 0.052847 -0.560213 7 6 0 -0.844955 0.078391 0.375611 8 6 0 -0.829512 -2.738951 0.428045 9 1 0 -3.094416 -3.863058 -0.481615 10 1 0 -5.032805 -2.620003 -1.441656 11 1 0 -5.044316 -0.156641 -1.491575 12 1 0 -3.118523 1.142436 -0.581778 13 1 0 -0.727631 1.123550 0.112339 14 1 0 -0.702257 -3.792623 0.206123 15 1 0 -0.148796 -2.407715 1.206796 16 1 0 -0.160609 -0.215725 1.165930 17 16 0 0.488314 -1.348829 -0.933876 18 8 0 0.106169 -1.372682 -2.306363 19 8 0 1.806059 -1.329989 -0.387882 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.458682 0.000000 3 C 2.499375 1.456852 0.000000 4 C 2.850915 2.452472 1.355084 0.000000 5 C 2.452627 2.850667 2.435043 1.447891 0.000000 6 C 1.457004 2.499213 2.827095 2.435088 1.355060 7 C 1.374857 2.449856 3.751292 4.215127 3.699417 8 C 2.449488 1.375062 2.470758 3.699462 4.214777 9 H 3.473299 2.181789 1.089877 2.136574 3.437114 10 H 3.939442 3.453079 2.138080 1.089533 2.180501 11 H 3.453229 3.939215 3.396597 2.180486 1.089549 12 H 2.181869 3.473166 3.916864 3.437150 2.136566 13 H 2.146308 3.432174 4.612971 4.851484 4.051624 14 H 3.431997 2.146327 2.715863 4.051396 4.850928 15 H 2.818148 2.178320 3.445803 4.610436 4.942684 16 H 2.178521 2.818706 4.251410 4.943050 4.610753 17 S 2.760819 2.761354 3.900931 4.719520 4.718720 18 O 3.238050 3.240565 3.950213 4.522454 4.519840 19 O 3.883424 3.884438 5.132196 6.059382 6.058371 6 7 8 9 10 6 C 0.000000 7 C 2.470518 0.000000 8 C 3.750824 2.817872 0.000000 9 H 3.916866 4.618434 2.687171 0.000000 10 H 3.396625 5.303007 4.601913 2.494838 0.000000 11 H 2.138043 4.601766 5.302625 4.308092 2.463895 12 H 1.089877 2.686615 4.617844 5.006554 4.308110 13 H 2.715881 1.084174 3.876721 5.551641 5.913004 14 H 4.612462 3.877350 1.084282 2.490055 4.779526 15 H 4.251069 2.712238 1.086069 3.693973 5.559938 16 H 3.446197 1.086020 2.712669 4.962324 6.026471 17 S 3.899411 2.351450 2.350305 4.400210 5.688276 18 O 3.944859 3.194250 3.196744 4.446957 5.358413 19 O 5.130179 3.097472 3.097926 5.517235 7.038795 11 12 13 14 15 11 H 0.000000 12 H 2.494796 0.000000 13 H 4.779665 2.489683 0.000000 14 H 5.912362 5.551031 4.917133 0.000000 15 H 6.026165 4.962042 3.742021 1.796005 0.000000 16 H 5.560253 3.694366 1.795892 3.742834 2.192403 17 S 5.687032 4.397687 2.947159 2.947743 2.471767 18 O 5.354450 4.438317 3.574425 3.580817 3.671320 19 O 7.037224 5.513800 3.562255 3.564976 2.743347 16 17 18 19 16 H 0.000000 17 S 2.472693 0.000000 18 O 3.669678 1.424894 0.000000 19 O 2.742937 1.426505 2.563594 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.655954 0.727492 -0.646601 2 6 0 0.657060 -0.731186 -0.643358 3 6 0 1.803446 -1.413436 -0.057907 4 6 0 2.855280 -0.722077 0.444009 5 6 0 2.853783 0.725812 0.441941 6 6 0 1.800832 1.413654 -0.062395 7 6 0 -0.491199 1.405873 -0.984347 8 6 0 -0.490370 -1.411987 -0.976086 9 1 0 1.786603 -2.503182 -0.056533 10 1 0 3.723439 -1.228599 0.864508 11 1 0 3.720746 1.235293 0.861370 12 1 0 1.781842 2.503364 -0.064187 13 1 0 -0.613073 2.455767 -0.742889 14 1 0 -0.610067 -2.461350 -0.730772 15 1 0 -1.177746 -1.101528 -1.757543 16 1 0 -1.178593 1.090866 -1.763898 17 16 0 -1.808055 -0.000460 0.363776 18 8 0 -1.417440 0.007456 1.734060 19 8 0 -3.129183 -0.000972 -0.174311 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0179229 0.7019947 0.6546782 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 337.9027241542 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\3rd year lab\Comp\Exercise 3\Chelo\TS\Final.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999928 0.011838 -0.000415 -0.001873 Ang= 1.37 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.393699990934E-02 A.U. after 17 cycles NFock= 16 Conv=0.56D-08 -V/T= 1.0001 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002652255 -0.002042933 -0.001077869 2 6 -0.002431717 0.001988422 -0.001144112 3 6 0.000850307 0.000052658 0.000702335 4 6 -0.000465314 0.000985671 -0.000205418 5 6 -0.000467329 -0.001001796 -0.000176471 6 6 0.000879646 -0.000025865 0.000767443 7 6 0.003801896 0.000226304 -0.000968799 8 6 0.003547017 -0.000311090 -0.000783250 9 1 0.000013581 0.000018735 -0.000015830 10 1 0.000023835 0.000014566 -0.000015304 11 1 0.000026349 -0.000015248 -0.000016431 12 1 0.000011370 -0.000017504 -0.000015376 13 1 -0.000140563 0.000123284 0.000122279 14 1 -0.000079891 -0.000047086 0.000059677 15 1 -0.000287220 -0.000121970 0.000495307 16 1 -0.000344417 0.000133753 0.000529181 17 16 -0.002164362 0.000151680 0.001479507 18 8 0.000170937 -0.000061197 0.000276441 19 8 -0.000291869 -0.000050383 -0.000013310 ------------------------------------------------------------------- Cartesian Forces: Max 0.003801896 RMS 0.001070057 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002449969 RMS 0.000443403 Search for a saddle point. Step number 2 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.03133 0.00490 0.00570 0.00682 0.00814 Eigenvalues --- 0.00860 0.01049 0.01307 0.01575 0.01609 Eigenvalues --- 0.01714 0.01956 0.02037 0.02224 0.02298 Eigenvalues --- 0.02546 0.02864 0.03011 0.03158 0.03481 Eigenvalues --- 0.03548 0.04258 0.06476 0.07881 0.10103 Eigenvalues --- 0.10360 0.10913 0.11040 0.11054 0.11403 Eigenvalues --- 0.14739 0.14833 0.15967 0.22850 0.23478 Eigenvalues --- 0.25886 0.26179 0.26993 0.27107 0.27495 Eigenvalues --- 0.27972 0.30171 0.36784 0.38566 0.42209 Eigenvalues --- 0.49979 0.52617 0.57728 0.61782 0.64560 Eigenvalues --- 0.70872 Eigenvectors required to have negative eigenvalues: R15 R18 D10 D20 D13 1 0.52596 0.51457 0.30286 -0.30101 0.24874 D23 R20 R19 A29 R1 1 -0.24677 0.11605 0.11288 -0.10696 0.08222 RFO step: Lambda0=2.531561242D-04 Lambda=-8.59111349D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00846953 RMS(Int)= 0.00007439 Iteration 2 RMS(Cart)= 0.00007853 RMS(Int)= 0.00002805 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002805 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75651 -0.00123 0.00000 0.00293 0.00290 2.75941 R2 2.75334 -0.00067 0.00000 0.00090 0.00090 2.75424 R3 2.59810 0.00245 0.00000 -0.00181 -0.00181 2.59629 R4 2.75305 -0.00063 0.00000 0.00114 0.00114 2.75419 R5 2.59849 0.00235 0.00000 -0.00200 -0.00202 2.59647 R6 2.56074 0.00049 0.00000 -0.00049 -0.00049 2.56025 R7 2.05957 -0.00002 0.00000 0.00005 0.00005 2.05962 R8 2.73612 -0.00085 0.00000 0.00032 0.00033 2.73644 R9 2.05892 -0.00002 0.00000 0.00000 0.00000 2.05892 R10 2.56069 0.00050 0.00000 -0.00046 -0.00046 2.56024 R11 2.05895 -0.00002 0.00000 -0.00003 -0.00003 2.05892 R12 2.05957 -0.00002 0.00000 0.00004 0.00004 2.05961 R13 2.04879 0.00007 0.00000 -0.00039 -0.00039 2.04840 R14 2.05228 0.00005 0.00000 -0.00039 -0.00037 2.05191 R15 4.44360 -0.00139 0.00000 0.04112 0.04112 4.48472 R16 2.04900 0.00002 0.00000 -0.00058 -0.00058 2.04842 R17 2.05237 0.00006 0.00000 -0.00038 -0.00037 2.05201 R18 4.44143 -0.00137 0.00000 0.04022 0.04022 4.48165 R19 4.67096 -0.00004 0.00000 0.01790 0.01791 4.68888 R20 4.67271 -0.00003 0.00000 0.01652 0.01653 4.68924 R21 2.69266 -0.00031 0.00000 -0.00228 -0.00228 2.69037 R22 2.69570 -0.00028 0.00000 -0.00184 -0.00184 2.69387 A1 2.05947 0.00017 0.00000 -0.00059 -0.00058 2.05888 A2 2.08817 -0.00014 0.00000 0.00401 0.00394 2.09210 A3 2.11971 -0.00003 0.00000 -0.00164 -0.00162 2.11810 A4 2.05985 0.00013 0.00000 -0.00095 -0.00095 2.05891 A5 2.08740 -0.00008 0.00000 0.00473 0.00465 2.09205 A6 2.12000 -0.00005 0.00000 -0.00191 -0.00188 2.11812 A7 2.11849 0.00003 0.00000 0.00076 0.00075 2.11923 A8 2.04496 -0.00002 0.00000 -0.00059 -0.00059 2.04437 A9 2.11960 -0.00001 0.00000 -0.00015 -0.00015 2.11945 A10 2.10466 -0.00017 0.00000 0.00012 0.00011 2.10478 A11 2.12265 0.00009 0.00000 0.00014 0.00014 2.12279 A12 2.05587 0.00008 0.00000 -0.00026 -0.00026 2.05561 A13 2.10475 -0.00018 0.00000 0.00002 0.00002 2.10477 A14 2.05582 0.00008 0.00000 -0.00022 -0.00022 2.05561 A15 2.12260 0.00009 0.00000 0.00020 0.00020 2.12279 A16 2.11855 0.00002 0.00000 0.00070 0.00069 2.11924 A17 2.04487 -0.00001 0.00000 -0.00052 -0.00051 2.04436 A18 2.11962 -0.00001 0.00000 -0.00017 -0.00016 2.11946 A19 2.11402 -0.00005 0.00000 0.00150 0.00152 2.11555 A20 2.16679 -0.00038 0.00000 0.00043 0.00036 2.16716 A21 1.60213 -0.00035 0.00000 -0.01001 -0.00999 1.59214 A22 1.94937 0.00023 0.00000 0.00188 0.00186 1.95123 A23 1.96983 0.00031 0.00000 0.01036 0.01033 1.98016 A24 2.11359 -0.00003 0.00000 0.00194 0.00195 2.11555 A25 2.16604 -0.00034 0.00000 0.00100 0.00092 2.16695 A26 1.60334 -0.00036 0.00000 -0.01074 -0.01071 1.59263 A27 1.94935 0.00019 0.00000 0.00190 0.00186 1.95121 A28 1.97182 0.00025 0.00000 0.00726 0.00724 1.97906 A29 1.28531 0.00065 0.00000 -0.00786 -0.00790 1.27741 A30 1.19348 0.00030 0.00000 -0.00862 -0.00859 1.18489 A31 1.97632 0.00006 0.00000 0.00902 0.00901 1.98533 A32 1.87822 -0.00023 0.00000 -0.01187 -0.01193 1.86629 A33 1.19373 0.00029 0.00000 -0.00868 -0.00864 1.18509 A34 1.98000 0.00000 0.00000 0.00332 0.00334 1.98333 A35 1.87966 -0.00027 0.00000 -0.01378 -0.01383 1.86583 A36 0.91879 0.00004 0.00000 -0.00779 -0.00771 0.91108 A37 2.43088 0.00007 0.00000 0.00078 0.00078 2.43166 A38 1.48296 -0.00019 0.00000 -0.01277 -0.01281 1.47015 A39 2.42684 0.00012 0.00000 0.00679 0.00676 2.43359 A40 1.48202 -0.00015 0.00000 -0.01147 -0.01151 1.47051 A41 2.23526 0.00004 0.00000 0.01126 0.01125 2.24651 D1 -0.00141 0.00001 0.00000 0.00170 0.00171 0.00029 D2 2.95222 0.00000 0.00000 0.01243 0.01246 2.96468 D3 -2.95554 0.00003 0.00000 -0.00858 -0.00861 -2.96414 D4 -0.00191 0.00002 0.00000 0.00214 0.00215 0.00024 D5 0.02724 0.00000 0.00000 -0.00224 -0.00223 0.02500 D6 -3.13249 0.00002 0.00000 -0.00115 -0.00114 -3.13363 D7 2.97780 -0.00003 0.00000 0.00888 0.00887 2.98667 D8 -0.18193 -0.00001 0.00000 0.00998 0.00996 -0.17196 D9 2.84865 0.00005 0.00000 0.01585 0.01588 2.86452 D10 -0.66589 -0.00060 0.00000 0.02921 0.02923 -0.63666 D11 0.78515 -0.00007 0.00000 0.00968 0.00971 0.79486 D12 -0.09883 0.00005 0.00000 0.00506 0.00506 -0.09377 D13 2.66981 -0.00060 0.00000 0.01842 0.01842 2.68823 D14 -2.16233 -0.00007 0.00000 -0.00111 -0.00110 -2.16343 D15 -0.02529 -0.00002 0.00000 -0.00012 -0.00013 -0.02542 D16 3.13428 -0.00002 0.00000 -0.00106 -0.00107 3.13322 D17 -2.97522 0.00000 0.00000 -0.01181 -0.01180 -2.98702 D18 0.18435 -0.00001 0.00000 -0.01275 -0.01273 0.17162 D19 -2.84992 0.00001 0.00000 -0.01459 -0.01461 -2.86453 D20 0.66872 0.00055 0.00000 -0.03122 -0.03125 0.63748 D21 -0.78328 0.00005 0.00000 -0.01256 -0.01259 -0.79587 D22 0.09705 0.00002 0.00000 -0.00335 -0.00335 0.09371 D23 -2.66749 0.00056 0.00000 -0.01998 -0.01998 -2.68747 D24 2.16369 0.00006 0.00000 -0.00132 -0.00132 2.16237 D25 0.02690 0.00000 0.00000 -0.00102 -0.00101 0.02589 D26 -3.11977 -0.00002 0.00000 -0.00103 -0.00102 -3.12080 D27 -3.13344 0.00001 0.00000 -0.00005 -0.00004 -3.13348 D28 0.00307 -0.00001 0.00000 -0.00005 -0.00005 0.00302 D29 -0.00046 0.00000 0.00000 0.00054 0.00054 0.00008 D30 3.13628 -0.00002 0.00000 0.00049 0.00049 3.13677 D31 -3.13716 0.00002 0.00000 0.00055 0.00055 -3.13661 D32 -0.00042 0.00000 0.00000 0.00050 0.00050 0.00007 D33 -0.02697 0.00000 0.00000 0.00112 0.00112 -0.02585 D34 3.13353 -0.00003 0.00000 -0.00001 -0.00002 3.13351 D35 3.11966 0.00002 0.00000 0.00118 0.00118 3.12084 D36 -0.00302 0.00000 0.00000 0.00004 0.00004 -0.00298 D37 -0.87431 -0.00029 0.00000 -0.00660 -0.00657 -0.88088 D38 -1.34261 -0.00020 0.00000 -0.00510 -0.00509 -1.34770 D39 1.02776 -0.00007 0.00000 -0.00719 -0.00721 1.02055 D40 -2.68665 -0.00022 0.00000 0.00753 0.00746 -2.67919 D41 -3.05706 -0.00015 0.00000 -0.00639 -0.00633 -3.06339 D42 2.75783 -0.00005 0.00000 -0.00489 -0.00486 2.75297 D43 -1.15499 0.00008 0.00000 -0.00698 -0.00697 -1.16196 D44 1.41379 -0.00008 0.00000 0.00774 0.00770 1.42149 D45 0.87391 0.00030 0.00000 0.00708 0.00704 0.88095 D46 1.34201 0.00020 0.00000 0.00566 0.00564 1.34765 D47 -1.02351 0.00000 0.00000 0.00049 0.00048 -1.02303 D48 2.68438 0.00028 0.00000 -0.00459 -0.00452 2.67986 D49 3.05749 0.00015 0.00000 0.00592 0.00587 3.06336 D50 -2.75759 0.00005 0.00000 0.00450 0.00447 -2.75312 D51 1.16007 -0.00014 0.00000 -0.00066 -0.00069 1.15938 D52 -1.41522 0.00013 0.00000 -0.00575 -0.00569 -1.42092 Item Value Threshold Converged? Maximum Force 0.002450 0.000450 NO RMS Force 0.000443 0.000300 NO Maximum Displacement 0.039714 0.001800 NO RMS Displacement 0.008472 0.001200 NO Predicted change in Energy= 8.453875D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.983513 -0.612374 0.043808 2 6 0 -1.975479 -2.072303 0.071600 3 6 0 -3.115125 -2.773199 -0.506437 4 6 0 -4.167992 -2.099263 -1.028772 5 6 0 -4.176084 -0.651479 -1.056126 6 6 0 -3.130887 0.053420 -0.559928 7 6 0 -0.849032 0.084670 0.382448 8 6 0 -0.833441 -2.743408 0.436593 9 1 0 -3.091339 -3.862644 -0.485645 10 1 0 -5.030178 -2.619805 -1.444409 11 1 0 -5.043978 -0.156678 -1.490883 12 1 0 -3.119286 1.143069 -0.580276 13 1 0 -0.738837 1.133741 0.132862 14 1 0 -0.711553 -3.799948 0.227139 15 1 0 -0.144680 -2.402365 1.203679 16 1 0 -0.156043 -0.219483 1.161083 17 16 0 0.491517 -1.349434 -0.951122 18 8 0 0.109599 -1.380309 -2.322277 19 8 0 1.802208 -1.332243 -0.390821 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.460216 0.000000 3 C 2.500496 1.457455 0.000000 4 C 2.851879 2.453296 1.354826 0.000000 5 C 2.453315 2.851871 2.435054 1.448064 0.000000 6 C 1.457479 2.500499 2.827169 2.435045 1.354818 7 C 1.373898 2.453170 3.754026 4.216231 3.698741 8 C 2.453213 1.373992 2.469064 3.698845 4.216354 9 H 3.474457 2.181969 1.089903 2.136278 3.437106 10 H 3.940399 3.453872 2.137932 1.089534 2.180493 11 H 3.453894 3.940388 3.396439 2.180490 1.089533 12 H 2.181981 3.474457 3.916966 3.437099 2.136272 13 H 2.146175 3.436823 4.617318 4.853948 4.051589 14 H 3.436877 2.146267 2.714684 4.051743 4.854133 15 H 2.816145 2.177698 3.447544 4.611155 4.942119 16 H 2.177686 2.816073 4.249501 4.942143 4.611222 17 S 2.767475 2.766690 3.902912 4.720096 4.720664 18 O 3.251030 3.249161 3.954271 4.526349 4.527848 19 O 3.877989 3.877169 5.125416 6.052982 6.053598 6 7 8 9 10 6 C 0.000000 7 C 2.468990 0.000000 8 C 3.754139 2.828639 0.000000 9 H 3.916968 4.621993 2.683527 0.000000 10 H 3.396432 5.304110 4.600658 2.494589 0.000000 11 H 2.137928 4.600564 5.304240 4.307840 2.463605 12 H 1.089901 2.683487 4.622101 5.006685 4.307837 13 H 2.714582 1.083967 3.890178 5.557039 5.915446 14 H 4.617478 3.890152 1.083977 2.485031 4.778843 15 H 4.249544 2.712172 1.085874 3.697166 5.561272 16 H 3.447615 1.085825 2.711817 4.959869 6.025557 17 S 3.904208 2.373212 2.371589 4.401109 5.687381 18 O 3.957549 3.221905 3.218497 4.447607 5.359507 19 O 5.126801 3.103975 3.102039 5.509876 7.032025 11 12 13 14 15 11 H 0.000000 12 H 2.494591 0.000000 13 H 4.778699 2.484993 0.000000 14 H 5.915651 5.557204 4.934665 0.000000 15 H 6.025521 4.959927 3.742154 1.796724 0.000000 16 H 5.561365 3.697255 1.796692 3.741734 2.183327 17 S 5.688209 4.403180 2.975726 2.973331 2.481246 18 O 5.361702 4.452830 3.614968 3.609496 3.679894 19 O 7.032948 5.512184 3.579417 3.576372 2.734587 16 17 18 19 16 H 0.000000 17 S 2.481438 0.000000 18 O 3.681287 1.423685 0.000000 19 O 2.735212 1.425533 2.568610 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.656428 0.731722 -0.644033 2 6 0 0.655526 -0.728491 -0.646676 3 6 0 1.800644 -1.413747 -0.060755 4 6 0 2.851983 -0.725775 0.446132 5 6 0 2.853002 0.722287 0.448545 6 6 0 1.802597 1.413417 -0.055957 7 6 0 -0.482668 1.417274 -0.990547 8 6 0 -0.484445 -1.411359 -0.995975 9 1 0 1.782181 -2.503492 -0.062717 10 1 0 3.718185 -1.234860 0.867569 11 1 0 3.719951 1.228741 0.871612 12 1 0 1.785673 2.503185 -0.054316 13 1 0 -0.597182 2.469936 -0.758652 14 1 0 -0.600367 -2.464720 -0.767940 15 1 0 -1.177566 -1.086949 -1.766341 16 1 0 -1.176863 1.096372 -1.761346 17 16 0 -1.811425 -0.000190 0.372294 18 8 0 -1.424563 -0.005580 1.742399 19 8 0 -3.124138 0.000939 -0.183520 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0017943 0.7008540 0.6546088 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 337.6588762623 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\3rd year lab\Comp\Exercise 3\Chelo\TS\Final.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.002439 0.000641 0.000294 Ang= -0.29 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.399748054951E-02 A.U. after 16 cycles NFock= 15 Conv=0.45D-08 -V/T= 1.0001 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000463680 0.000390586 0.000184397 2 6 0.000481852 -0.000401807 0.000217704 3 6 -0.000175894 -0.000021374 -0.000146101 4 6 0.000091100 -0.000195855 0.000037083 5 6 0.000085936 0.000198818 0.000029939 6 6 -0.000176076 0.000014534 -0.000152879 7 6 -0.000781221 0.000031495 0.000267676 8 6 -0.000799198 -0.000011182 0.000267575 9 1 -0.000001426 -0.000003336 0.000002806 10 1 -0.000005498 -0.000002343 0.000002457 11 1 -0.000005273 0.000002041 0.000003093 12 1 -0.000001694 0.000003200 0.000002605 13 1 0.000035792 -0.000020387 -0.000021424 14 1 0.000025879 0.000017770 -0.000015358 15 1 0.000089016 0.000035975 -0.000133625 16 1 0.000098570 -0.000043064 -0.000129634 17 16 0.000557625 -0.000034457 -0.000360124 18 8 -0.000055852 0.000023711 -0.000047007 19 8 0.000072683 0.000015676 -0.000009183 ------------------------------------------------------------------- Cartesian Forces: Max 0.000799198 RMS 0.000227551 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000441130 RMS 0.000092598 Search for a saddle point. Step number 3 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 ITU= 0 0 0 Eigenvalues --- -0.04067 0.00494 0.00572 0.00689 0.00822 Eigenvalues --- 0.00856 0.01049 0.01311 0.01564 0.01596 Eigenvalues --- 0.01727 0.01956 0.02143 0.02224 0.02300 Eigenvalues --- 0.02547 0.02864 0.03023 0.03184 0.03484 Eigenvalues --- 0.03566 0.04310 0.06482 0.07892 0.10157 Eigenvalues --- 0.10361 0.10913 0.11041 0.11055 0.11408 Eigenvalues --- 0.14739 0.14835 0.15973 0.22856 0.23482 Eigenvalues --- 0.25887 0.26180 0.26996 0.27109 0.27496 Eigenvalues --- 0.27972 0.30173 0.36787 0.38567 0.42209 Eigenvalues --- 0.49979 0.52616 0.57732 0.61770 0.64561 Eigenvalues --- 0.70872 Eigenvectors required to have negative eigenvalues: R15 R18 D20 D10 D23 1 0.52600 0.52288 -0.29939 0.29836 -0.24572 D13 R19 R20 A29 R5 1 0.24496 0.11146 0.11118 -0.11066 -0.08970 RFO step: Lambda0=1.187447591D-05 Lambda=-3.86450915D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00177568 RMS(Int)= 0.00000300 Iteration 2 RMS(Cart)= 0.00000301 RMS(Int)= 0.00000121 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000121 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75941 0.00026 0.00000 -0.00067 -0.00067 2.75874 R2 2.75424 0.00014 0.00000 -0.00030 -0.00030 2.75393 R3 2.59629 -0.00041 0.00000 0.00068 0.00068 2.59697 R4 2.75419 0.00014 0.00000 -0.00027 -0.00027 2.75392 R5 2.59647 -0.00044 0.00000 0.00054 0.00054 2.59701 R6 2.56025 -0.00009 0.00000 0.00015 0.00015 2.56040 R7 2.05962 0.00000 0.00000 -0.00002 -0.00002 2.05960 R8 2.73644 0.00018 0.00000 -0.00014 -0.00014 2.73630 R9 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R10 2.56024 -0.00009 0.00000 0.00016 0.00016 2.56040 R11 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R12 2.05961 0.00000 0.00000 -0.00002 -0.00002 2.05960 R13 2.04840 -0.00001 0.00000 0.00006 0.00006 2.04846 R14 2.05191 0.00000 0.00000 0.00011 0.00011 2.05203 R15 4.48472 0.00034 0.00000 -0.00928 -0.00928 4.47544 R16 2.04842 -0.00001 0.00000 0.00006 0.00006 2.04847 R17 2.05201 0.00000 0.00000 0.00004 0.00004 2.05204 R18 4.48165 0.00037 0.00000 -0.00656 -0.00656 4.47509 R19 4.68888 0.00000 0.00000 -0.00348 -0.00348 4.68540 R20 4.68924 0.00000 0.00000 -0.00381 -0.00381 4.68543 R21 2.69037 0.00006 0.00000 0.00044 0.00044 2.69082 R22 2.69387 0.00006 0.00000 0.00032 0.00032 2.69419 A1 2.05888 -0.00003 0.00000 0.00019 0.00019 2.05908 A2 2.09210 0.00001 0.00000 -0.00088 -0.00088 2.09123 A3 2.11810 0.00002 0.00000 0.00038 0.00038 2.11848 A4 2.05891 -0.00003 0.00000 0.00019 0.00019 2.05909 A5 2.09205 0.00002 0.00000 -0.00086 -0.00086 2.09119 A6 2.11812 0.00001 0.00000 0.00037 0.00038 2.11850 A7 2.11923 -0.00001 0.00000 -0.00018 -0.00018 2.11905 A8 2.04437 0.00000 0.00000 0.00015 0.00015 2.04452 A9 2.11945 0.00000 0.00000 0.00003 0.00003 2.11948 A10 2.10478 0.00004 0.00000 -0.00001 -0.00001 2.10476 A11 2.12279 -0.00002 0.00000 -0.00005 -0.00005 2.12274 A12 2.05561 -0.00002 0.00000 0.00006 0.00006 2.05568 A13 2.10477 0.00004 0.00000 -0.00001 -0.00001 2.10477 A14 2.05561 -0.00002 0.00000 0.00007 0.00007 2.05567 A15 2.12279 -0.00002 0.00000 -0.00006 -0.00006 2.12273 A16 2.11924 -0.00001 0.00000 -0.00018 -0.00018 2.11906 A17 2.04436 0.00000 0.00000 0.00015 0.00015 2.04451 A18 2.11946 0.00000 0.00000 0.00003 0.00003 2.11948 A19 2.11555 0.00001 0.00000 -0.00032 -0.00032 2.11523 A20 2.16716 0.00009 0.00000 -0.00022 -0.00022 2.16693 A21 1.59214 0.00009 0.00000 0.00212 0.00212 1.59426 A22 1.95123 -0.00005 0.00000 -0.00030 -0.00030 1.95093 A23 1.98016 -0.00007 0.00000 -0.00213 -0.00213 1.97802 A24 2.11555 0.00000 0.00000 -0.00033 -0.00033 2.11522 A25 2.16695 0.00009 0.00000 -0.00008 -0.00008 2.16687 A26 1.59263 0.00009 0.00000 0.00171 0.00171 1.59434 A27 1.95121 -0.00004 0.00000 -0.00027 -0.00027 1.95093 A28 1.97906 -0.00006 0.00000 -0.00107 -0.00107 1.97799 A29 1.27741 -0.00014 0.00000 0.00152 0.00152 1.27893 A30 1.18489 -0.00006 0.00000 0.00165 0.00165 1.18654 A31 1.98533 -0.00003 0.00000 -0.00299 -0.00299 1.98235 A32 1.86629 0.00006 0.00000 0.00301 0.00300 1.86929 A33 1.18509 -0.00006 0.00000 0.00148 0.00149 1.18657 A34 1.98333 -0.00001 0.00000 -0.00077 -0.00077 1.98256 A35 1.86583 0.00007 0.00000 0.00342 0.00342 1.86925 A36 0.91108 0.00000 0.00000 0.00130 0.00130 0.91238 A37 2.43166 -0.00002 0.00000 -0.00027 -0.00027 2.43139 A38 1.47015 0.00005 0.00000 0.00335 0.00335 1.47351 A39 2.43359 -0.00004 0.00000 -0.00244 -0.00245 2.43115 A40 1.47051 0.00004 0.00000 0.00303 0.00302 1.47354 A41 2.24651 -0.00001 0.00000 -0.00217 -0.00218 2.24434 D1 0.00029 0.00000 0.00000 -0.00030 -0.00030 -0.00001 D2 2.96468 0.00000 0.00000 -0.00212 -0.00212 2.96256 D3 -2.96414 -0.00001 0.00000 0.00155 0.00155 -2.96259 D4 0.00024 0.00000 0.00000 -0.00027 -0.00027 -0.00003 D5 0.02500 0.00000 0.00000 0.00035 0.00035 0.02535 D6 -3.13363 -0.00001 0.00000 0.00024 0.00024 -3.13339 D7 2.98667 0.00001 0.00000 -0.00167 -0.00167 2.98500 D8 -0.17196 0.00000 0.00000 -0.00178 -0.00178 -0.17375 D9 2.86452 -0.00001 0.00000 -0.00280 -0.00280 2.86172 D10 -0.63666 0.00015 0.00000 -0.00584 -0.00584 -0.64250 D11 0.79486 0.00001 0.00000 -0.00157 -0.00157 0.79329 D12 -0.09377 -0.00001 0.00000 -0.00086 -0.00086 -0.09463 D13 2.68823 0.00015 0.00000 -0.00390 -0.00389 2.68434 D14 -2.16343 0.00001 0.00000 0.00037 0.00037 -2.16306 D15 -0.02542 0.00000 0.00000 0.00008 0.00008 -0.02534 D16 3.13322 0.00000 0.00000 0.00018 0.00018 3.13340 D17 -2.98702 0.00000 0.00000 0.00206 0.00206 -2.98496 D18 0.17162 0.00000 0.00000 0.00217 0.00217 0.17378 D19 -2.86453 0.00000 0.00000 0.00276 0.00275 -2.86178 D20 0.63748 -0.00015 0.00000 0.00521 0.00521 0.64269 D21 -0.79587 0.00000 0.00000 0.00253 0.00253 -0.79334 D22 0.09371 0.00000 0.00000 0.00085 0.00085 0.09455 D23 -2.68747 -0.00015 0.00000 0.00330 0.00330 -2.68417 D24 2.16237 0.00000 0.00000 0.00062 0.00062 2.16299 D25 0.02589 0.00000 0.00000 0.00012 0.00012 0.02601 D26 -3.12080 0.00000 0.00000 0.00012 0.00012 -3.12068 D27 -3.13348 0.00000 0.00000 0.00001 0.00001 -3.13347 D28 0.00302 0.00000 0.00000 0.00001 0.00001 0.00303 D29 0.00008 0.00000 0.00000 -0.00009 -0.00009 -0.00001 D30 3.13677 0.00001 0.00000 -0.00008 -0.00008 3.13669 D31 -3.13661 0.00000 0.00000 -0.00008 -0.00008 -3.13670 D32 0.00007 0.00000 0.00000 -0.00008 -0.00008 0.00000 D33 -0.02585 0.00000 0.00000 -0.00015 -0.00015 -0.02600 D34 3.13351 0.00000 0.00000 -0.00004 -0.00004 3.13348 D35 3.12084 0.00000 0.00000 -0.00016 -0.00016 3.12068 D36 -0.00298 0.00000 0.00000 -0.00004 -0.00004 -0.00302 D37 -0.88088 0.00007 0.00000 0.00111 0.00111 -0.87977 D38 -1.34770 0.00005 0.00000 0.00087 0.00087 -1.34683 D39 1.02055 0.00001 0.00000 0.00131 0.00131 1.02186 D40 -2.67919 0.00004 0.00000 -0.00220 -0.00221 -2.68139 D41 -3.06339 0.00003 0.00000 0.00103 0.00103 -3.06236 D42 2.75297 0.00001 0.00000 0.00079 0.00079 2.75376 D43 -1.16196 -0.00002 0.00000 0.00123 0.00123 -1.16073 D44 1.42149 0.00001 0.00000 -0.00229 -0.00229 1.41920 D45 0.88095 -0.00006 0.00000 -0.00118 -0.00119 0.87977 D46 1.34765 -0.00004 0.00000 -0.00083 -0.00084 1.34682 D47 -1.02303 0.00002 0.00000 0.00144 0.00144 -1.02159 D48 2.67986 -0.00006 0.00000 0.00159 0.00159 2.68145 D49 3.06336 -0.00003 0.00000 -0.00098 -0.00099 3.06238 D50 -2.75312 -0.00001 0.00000 -0.00064 -0.00064 -2.75376 D51 1.15938 0.00005 0.00000 0.00164 0.00164 1.16102 D52 -1.42092 -0.00003 0.00000 0.00179 0.00179 -1.41912 Item Value Threshold Converged? Maximum Force 0.000441 0.000450 YES RMS Force 0.000093 0.000300 YES Maximum Displacement 0.007426 0.001800 NO RMS Displacement 0.001776 0.001200 NO Predicted change in Energy= 4.006692D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.983964 -0.612862 0.043954 2 6 0 -1.976209 -2.072433 0.072028 3 6 0 -3.115720 -2.773397 -0.505826 4 6 0 -4.168453 -2.099330 -1.028473 5 6 0 -4.176148 -0.651631 -1.056331 6 6 0 -3.130752 0.053198 -0.560214 7 6 0 -0.847954 0.083147 0.381053 8 6 0 -0.832886 -2.742823 0.435388 9 1 0 -3.092185 -3.862829 -0.484639 10 1 0 -5.030733 -2.619843 -1.443951 11 1 0 -5.043826 -0.156681 -1.491355 12 1 0 -3.118805 1.142827 -0.580955 13 1 0 -0.736248 1.131486 0.128932 14 1 0 -0.710002 -3.798851 0.223791 15 1 0 -0.145433 -2.403312 1.204353 16 1 0 -0.156982 -0.219222 1.162256 17 16 0 0.490942 -1.348963 -0.947583 18 8 0 0.107737 -1.377171 -2.318678 19 8 0 1.803497 -1.331347 -0.391237 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459862 0.000000 3 C 2.500208 1.457309 0.000000 4 C 2.851610 2.453113 1.354907 0.000000 5 C 2.453121 2.851598 2.435048 1.447988 0.000000 6 C 1.457318 2.500201 2.827157 2.435049 1.354906 7 C 1.374257 2.452546 3.753553 4.216122 3.699034 8 C 2.452537 1.374278 2.469443 3.699051 4.216126 9 H 3.474169 2.181925 1.089892 2.136361 3.437092 10 H 3.940132 3.453689 2.137974 1.089533 2.180464 11 H 3.453698 3.940121 3.396478 2.180463 1.089534 12 H 2.181930 3.474163 3.916945 3.437093 2.136360 13 H 2.146338 3.435963 4.616591 4.853636 4.051823 14 H 3.435964 2.146352 2.715028 4.051842 4.853646 15 H 2.816458 2.177930 3.447358 4.611140 4.942242 16 H 2.177938 2.816482 4.249757 4.942266 4.611161 17 S 2.765891 2.765837 3.902842 4.720123 4.720152 18 O 3.246754 3.246798 3.953043 4.524593 4.524555 19 O 3.879494 3.879433 5.127507 6.054754 6.054793 6 7 8 9 10 6 C 0.000000 7 C 2.469422 0.000000 8 C 3.753550 2.826532 0.000000 9 H 3.916945 4.621333 2.684268 0.000000 10 H 3.396478 5.304002 4.600974 2.494647 0.000000 11 H 2.137972 4.600953 5.304006 4.307889 2.463653 12 H 1.089892 2.684240 4.621326 5.006653 4.307890 13 H 2.715010 1.084001 3.887611 5.556085 5.915153 14 H 4.616597 3.887630 1.084006 2.486114 4.779136 15 H 4.249737 2.711796 1.085894 3.696786 5.561165 16 H 3.447379 1.085885 2.711779 4.960196 6.025674 17 S 3.902919 2.368302 2.368116 4.401436 5.687743 18 O 3.952969 3.214720 3.214756 4.447661 5.358475 19 O 5.127605 3.102808 3.102593 5.512243 7.033856 11 12 13 14 15 11 H 0.000000 12 H 2.494645 0.000000 13 H 4.779114 2.486090 0.000000 14 H 5.915163 5.556089 4.931319 0.000000 15 H 6.025649 4.960178 3.741710 1.796599 0.000000 16 H 5.561187 3.696803 1.796585 3.741696 2.184526 17 S 5.687784 4.401557 2.969429 2.969231 2.479406 18 O 5.358420 4.447543 3.605061 3.605187 3.678153 19 O 7.033913 5.512403 3.575812 3.575543 2.737397 16 17 18 19 16 H 0.000000 17 S 2.479423 0.000000 18 O 3.678019 1.423919 0.000000 19 O 2.737452 1.425703 2.567631 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.656051 0.729927 -0.645257 2 6 0 0.656018 -0.729935 -0.645222 3 6 0 1.801610 -1.413605 -0.058735 4 6 0 2.852820 -0.724040 0.446470 5 6 0 2.852856 0.723947 0.446448 6 6 0 1.801687 1.413553 -0.058784 7 6 0 -0.485036 1.413297 -0.990954 8 6 0 -0.485153 -1.413235 -0.990864 9 1 0 1.783838 -2.503352 -0.058867 10 1 0 3.719559 -1.231889 0.868294 11 1 0 3.719621 1.231764 0.868260 12 1 0 1.783975 2.503301 -0.058953 13 1 0 -0.601345 2.465691 -0.758580 14 1 0 -0.601507 -2.465628 -0.758486 15 1 0 -1.177531 -1.092234 -1.763352 16 1 0 -1.177537 1.092292 -1.763317 17 16 0 -1.810827 -0.000026 0.370535 18 8 0 -1.421919 0.000198 1.740314 19 8 0 -3.125702 -0.000070 -0.180585 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0051654 0.7011082 0.6546297 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 337.7096254020 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\3rd year lab\Comp\Exercise 3\Chelo\TS\Final.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001132 -0.000178 -0.000136 Ang= 0.13 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.400172749460E-02 A.U. after 15 cycles NFock= 14 Conv=0.41D-08 -V/T= 1.0001 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000015022 0.000017745 0.000008945 2 6 0.000029142 -0.000021139 0.000013233 3 6 -0.000009198 -0.000002081 -0.000009459 4 6 0.000004583 -0.000010246 0.000001558 5 6 0.000003640 0.000010096 0.000000906 6 6 -0.000008250 0.000001313 -0.000007772 7 6 -0.000029977 0.000000696 0.000015356 8 6 -0.000047492 -0.000000867 0.000019990 9 1 -0.000000189 -0.000000213 0.000000406 10 1 -0.000000408 -0.000000148 0.000000224 11 1 -0.000000305 0.000000124 0.000000159 12 1 -0.000000201 0.000000284 0.000000210 13 1 0.000001664 0.000000143 -0.000000650 14 1 0.000003142 0.000002796 -0.000002563 15 1 0.000005272 0.000001070 -0.000009437 16 1 0.000003390 -0.000001644 -0.000005217 17 16 0.000026037 0.000006106 -0.000020304 18 8 -0.000001201 -0.000003291 -0.000005483 19 8 0.000005329 -0.000000743 -0.000000103 ------------------------------------------------------------------- Cartesian Forces: Max 0.000047492 RMS 0.000011714 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000025250 RMS 0.000004860 Search for a saddle point. Step number 4 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.03784 0.00494 0.00572 0.00682 0.00821 Eigenvalues --- 0.00841 0.01049 0.01312 0.01499 0.01587 Eigenvalues --- 0.01727 0.01956 0.02172 0.02224 0.02301 Eigenvalues --- 0.02548 0.02864 0.03027 0.03199 0.03485 Eigenvalues --- 0.03565 0.04298 0.06479 0.07891 0.10188 Eigenvalues --- 0.10361 0.10913 0.11041 0.11056 0.11408 Eigenvalues --- 0.14739 0.14835 0.15973 0.22855 0.23485 Eigenvalues --- 0.25888 0.26179 0.26999 0.27109 0.27496 Eigenvalues --- 0.27972 0.30182 0.36861 0.38567 0.42211 Eigenvalues --- 0.49979 0.52620 0.57735 0.61825 0.64561 Eigenvalues --- 0.70873 Eigenvectors required to have negative eigenvalues: R18 R15 D20 D10 D23 1 0.52722 0.52177 -0.29935 0.29537 -0.24130 D13 R19 R20 A29 R5 1 0.23852 0.12189 0.11761 -0.10924 -0.08643 RFO step: Lambda0=3.406952733D-08 Lambda=-1.41977438D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00010628 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75874 0.00001 0.00000 -0.00004 -0.00004 2.75870 R2 2.75393 0.00001 0.00000 -0.00002 -0.00002 2.75391 R3 2.59697 -0.00001 0.00000 0.00005 0.00005 2.59702 R4 2.75392 0.00001 0.00000 -0.00001 -0.00001 2.75391 R5 2.59701 -0.00003 0.00000 0.00002 0.00002 2.59703 R6 2.56040 0.00000 0.00000 0.00001 0.00001 2.56041 R7 2.05960 0.00000 0.00000 0.00000 0.00000 2.05960 R8 2.73630 0.00001 0.00000 -0.00001 -0.00001 2.73629 R9 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R10 2.56040 0.00000 0.00000 0.00001 0.00001 2.56041 R11 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R12 2.05960 0.00000 0.00000 0.00000 0.00000 2.05960 R13 2.04846 0.00000 0.00000 0.00001 0.00001 2.04847 R14 2.05203 0.00000 0.00000 0.00001 0.00001 2.05203 R15 4.47544 0.00002 0.00000 -0.00055 -0.00055 4.47490 R16 2.04847 0.00000 0.00000 0.00000 0.00000 2.04847 R17 2.05204 0.00000 0.00000 -0.00001 -0.00001 2.05204 R18 4.47509 0.00002 0.00000 -0.00031 -0.00031 4.47478 R19 4.68540 0.00000 0.00000 -0.00014 -0.00014 4.68525 R20 4.68543 0.00000 0.00000 -0.00015 -0.00015 4.68528 R21 2.69082 0.00001 0.00000 0.00003 0.00003 2.69085 R22 2.69419 0.00000 0.00000 0.00003 0.00003 2.69422 A1 2.05908 0.00000 0.00000 0.00002 0.00002 2.05910 A2 2.09123 0.00000 0.00000 -0.00008 -0.00008 2.09115 A3 2.11848 0.00000 0.00000 0.00003 0.00003 2.11851 A4 2.05909 0.00000 0.00000 0.00000 0.00000 2.05910 A5 2.09119 0.00000 0.00000 -0.00004 -0.00004 2.09114 A6 2.11850 0.00000 0.00000 0.00002 0.00002 2.11851 A7 2.11905 0.00000 0.00000 -0.00001 -0.00001 2.11904 A8 2.04452 0.00000 0.00000 0.00001 0.00001 2.04453 A9 2.11948 0.00000 0.00000 0.00000 0.00000 2.11949 A10 2.10476 0.00000 0.00000 0.00000 0.00000 2.10477 A11 2.12274 0.00000 0.00000 0.00000 0.00000 2.12273 A12 2.05568 0.00000 0.00000 0.00000 0.00000 2.05568 A13 2.10477 0.00000 0.00000 0.00000 0.00000 2.10477 A14 2.05567 0.00000 0.00000 0.00000 0.00000 2.05568 A15 2.12273 0.00000 0.00000 0.00000 0.00000 2.12273 A16 2.11906 0.00000 0.00000 -0.00001 -0.00001 2.11904 A17 2.04451 0.00000 0.00000 0.00001 0.00001 2.04453 A18 2.11948 0.00000 0.00000 0.00000 0.00000 2.11949 A19 2.11523 0.00000 0.00000 -0.00002 -0.00002 2.11521 A20 2.16693 0.00000 0.00000 -0.00003 -0.00003 2.16690 A21 1.59426 0.00000 0.00000 0.00014 0.00014 1.59440 A22 1.95093 0.00000 0.00000 -0.00001 -0.00001 1.95092 A23 1.97802 0.00000 0.00000 -0.00014 -0.00014 1.97789 A24 2.11522 0.00000 0.00000 -0.00001 -0.00001 2.11521 A25 2.16687 0.00001 0.00000 0.00002 0.00002 2.16689 A26 1.59434 0.00001 0.00000 0.00008 0.00008 1.59442 A27 1.95093 0.00000 0.00000 -0.00002 -0.00002 1.95092 A28 1.97799 -0.00001 0.00000 -0.00013 -0.00013 1.97786 A29 1.27893 -0.00001 0.00000 0.00007 0.00007 1.27900 A30 1.18654 0.00000 0.00000 0.00008 0.00008 1.18662 A31 1.98235 0.00000 0.00000 0.00013 0.00013 1.98248 A32 1.86929 0.00000 0.00000 0.00012 0.00012 1.86941 A33 1.18657 0.00000 0.00000 0.00005 0.00005 1.18662 A34 1.98256 0.00000 0.00000 -0.00020 -0.00020 1.98236 A35 1.86925 0.00000 0.00000 0.00015 0.00015 1.86940 A36 0.91238 0.00000 0.00000 0.00005 0.00005 0.91243 A37 2.43139 0.00000 0.00000 -0.00019 -0.00019 2.43120 A38 1.47351 0.00000 0.00000 0.00015 0.00015 1.47365 A39 2.43115 0.00000 0.00000 0.00017 0.00017 2.43132 A40 1.47354 0.00000 0.00000 0.00013 0.00013 1.47366 A41 2.24434 0.00000 0.00000 -0.00015 -0.00015 2.24418 D1 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D2 2.96256 0.00000 0.00000 -0.00012 -0.00012 2.96243 D3 -2.96259 0.00000 0.00000 0.00016 0.00016 -2.96243 D4 -0.00003 0.00000 0.00000 0.00003 0.00003 0.00000 D5 0.02535 0.00000 0.00000 -0.00001 -0.00001 0.02534 D6 -3.13339 0.00000 0.00000 -0.00002 -0.00002 -3.13341 D7 2.98500 0.00000 0.00000 -0.00018 -0.00018 2.98482 D8 -0.17375 0.00000 0.00000 -0.00019 -0.00019 -0.17393 D9 2.86172 0.00000 0.00000 -0.00017 -0.00017 2.86155 D10 -0.64250 0.00001 0.00000 -0.00040 -0.00040 -0.64289 D11 0.79329 0.00000 0.00000 -0.00009 -0.00009 0.79321 D12 -0.09463 0.00000 0.00000 -0.00001 -0.00001 -0.09464 D13 2.68434 0.00001 0.00000 -0.00024 -0.00024 2.68410 D14 -2.16306 0.00000 0.00000 0.00007 0.00007 -2.16299 D15 -0.02534 0.00000 0.00000 0.00000 0.00000 -0.02534 D16 3.13340 0.00000 0.00000 0.00001 0.00001 3.13341 D17 -2.98496 0.00000 0.00000 0.00014 0.00014 -2.98482 D18 0.17378 0.00000 0.00000 0.00015 0.00015 0.17393 D19 -2.86178 0.00000 0.00000 0.00022 0.00022 -2.86156 D20 0.64269 -0.00001 0.00000 0.00025 0.00025 0.64294 D21 -0.79334 0.00000 0.00000 0.00011 0.00011 -0.79323 D22 0.09455 0.00000 0.00000 0.00008 0.00008 0.09463 D23 -2.68417 -0.00001 0.00000 0.00011 0.00011 -2.68406 D24 2.16299 0.00000 0.00000 -0.00003 -0.00003 2.16296 D25 0.02601 0.00000 0.00000 -0.00001 -0.00001 0.02600 D26 -3.12068 0.00000 0.00000 0.00000 0.00000 -3.12068 D27 -3.13347 0.00000 0.00000 -0.00002 -0.00002 -3.13349 D28 0.00303 0.00000 0.00000 -0.00001 -0.00001 0.00302 D29 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D30 3.13669 0.00000 0.00000 0.00001 0.00001 3.13670 D31 -3.13670 0.00000 0.00000 0.00000 0.00000 -3.13670 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 -0.02600 0.00000 0.00000 0.00000 0.00000 -0.02600 D34 3.13348 0.00000 0.00000 0.00001 0.00001 3.13349 D35 3.12068 0.00000 0.00000 0.00000 0.00000 3.12068 D36 -0.00302 0.00000 0.00000 0.00001 0.00001 -0.00302 D37 -0.87977 0.00000 0.00000 0.00005 0.00005 -0.87973 D38 -1.34683 0.00000 0.00000 0.00004 0.00004 -1.34680 D39 1.02186 0.00000 0.00000 -0.00017 -0.00017 1.02169 D40 -2.68139 0.00000 0.00000 -0.00011 -0.00011 -2.68150 D41 -3.06236 0.00000 0.00000 0.00004 0.00004 -3.06232 D42 2.75376 0.00000 0.00000 0.00003 0.00003 2.75379 D43 -1.16073 0.00000 0.00000 -0.00018 -0.00018 -1.16091 D44 1.41920 0.00000 0.00000 -0.00011 -0.00011 1.41909 D45 0.87977 0.00000 0.00000 -0.00004 -0.00004 0.87972 D46 1.34682 0.00000 0.00000 -0.00003 -0.00003 1.34679 D47 -1.02159 0.00000 0.00000 -0.00025 -0.00025 -1.02184 D48 2.68145 0.00000 0.00000 0.00006 0.00006 2.68152 D49 3.06238 0.00000 0.00000 -0.00005 -0.00005 3.06232 D50 -2.75376 0.00000 0.00000 -0.00004 -0.00004 -2.75380 D51 1.16102 0.00000 0.00000 -0.00026 -0.00026 1.16076 D52 -1.41912 0.00000 0.00000 0.00005 0.00005 -1.41907 Item Value Threshold Converged? Maximum Force 0.000025 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000493 0.001800 YES RMS Displacement 0.000106 0.001200 YES Predicted change in Energy= 9.935905D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4599 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4573 -DE/DX = 0.0 ! ! R3 R(1,7) 1.3743 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4573 -DE/DX = 0.0 ! ! R5 R(2,8) 1.3743 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3549 -DE/DX = 0.0 ! ! R7 R(3,9) 1.0899 -DE/DX = 0.0 ! ! R8 R(4,5) 1.448 -DE/DX = 0.0 ! ! R9 R(4,10) 1.0895 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3549 -DE/DX = 0.0 ! ! R11 R(5,11) 1.0895 -DE/DX = 0.0 ! ! R12 R(6,12) 1.0899 -DE/DX = 0.0 ! ! R13 R(7,13) 1.084 -DE/DX = 0.0 ! ! R14 R(7,16) 1.0859 -DE/DX = 0.0 ! ! R15 R(7,17) 2.3683 -DE/DX = 0.0 ! ! R16 R(8,14) 1.084 -DE/DX = 0.0 ! ! R17 R(8,15) 1.0859 -DE/DX = 0.0 ! ! R18 R(8,17) 2.3681 -DE/DX = 0.0 ! ! R19 R(15,17) 2.4794 -DE/DX = 0.0 ! ! R20 R(16,17) 2.4794 -DE/DX = 0.0 ! ! R21 R(17,18) 1.4239 -DE/DX = 0.0 ! ! R22 R(17,19) 1.4257 -DE/DX = 0.0 ! ! A1 A(2,1,6) 117.9763 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.8184 -DE/DX = 0.0 ! ! A3 A(6,1,7) 121.38 -DE/DX = 0.0 ! ! A4 A(1,2,3) 117.9774 -DE/DX = 0.0 ! ! A5 A(1,2,8) 119.8162 -DE/DX = 0.0 ! ! A6 A(3,2,8) 121.3808 -DE/DX = 0.0 ! ! A7 A(2,3,4) 121.4128 -DE/DX = 0.0 ! ! A8 A(2,3,9) 117.1423 -DE/DX = 0.0 ! ! A9 A(4,3,9) 121.4374 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.5941 -DE/DX = 0.0 ! ! A11 A(3,4,10) 121.6238 -DE/DX = 0.0 ! ! A12 A(5,4,10) 117.7816 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.5943 -DE/DX = 0.0 ! ! A14 A(4,5,11) 117.7814 -DE/DX = 0.0 ! ! A15 A(6,5,11) 121.6237 -DE/DX = 0.0 ! ! A16 A(1,6,5) 121.4129 -DE/DX = 0.0 ! ! A17 A(1,6,12) 117.142 -DE/DX = 0.0 ! ! A18 A(5,6,12) 121.4375 -DE/DX = 0.0 ! ! A19 A(1,7,13) 121.1937 -DE/DX = 0.0 ! ! A20 A(1,7,16) 124.1561 -DE/DX = 0.0 ! ! A21 A(1,7,17) 91.3443 -DE/DX = 0.0 ! ! A22 A(13,7,16) 111.7801 -DE/DX = 0.0 ! ! A23 A(13,7,17) 113.3325 -DE/DX = 0.0 ! ! A24 A(2,8,14) 121.1929 -DE/DX = 0.0 ! ! A25 A(2,8,15) 124.1526 -DE/DX = 0.0 ! ! A26 A(2,8,17) 91.349 -DE/DX = 0.0 ! ! A27 A(14,8,15) 111.7803 -DE/DX = 0.0 ! ! A28 A(14,8,17) 113.3306 -DE/DX = 0.0 ! ! A29 A(7,17,8) 73.2772 -DE/DX = 0.0 ! ! A30 A(7,17,15) 67.9837 -DE/DX = 0.0 ! ! A31 A(7,17,18) 113.5801 -DE/DX = 0.0 ! ! A32 A(7,17,19) 107.1025 -DE/DX = 0.0 ! ! A33 A(8,17,16) 67.9857 -DE/DX = 0.0 ! ! A34 A(8,17,18) 113.5924 -DE/DX = 0.0 ! ! A35 A(8,17,19) 107.0998 -DE/DX = 0.0 ! ! A36 A(15,17,16) 52.2757 -DE/DX = 0.0 ! ! A37 A(15,17,18) 139.3083 -DE/DX = 0.0 ! ! A38 A(15,17,19) 84.4256 -DE/DX = 0.0 ! ! A39 A(16,17,18) 139.2945 -DE/DX = 0.0 ! ! A40 A(16,17,19) 84.4274 -DE/DX = 0.0 ! ! A41 A(18,17,19) 128.5909 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.0005 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 169.7419 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -169.7442 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) -0.0017 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 1.4525 -DE/DX = 0.0 ! ! D6 D(2,1,6,12) -179.5301 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) 171.0277 -DE/DX = 0.0 ! ! D8 D(7,1,6,12) -9.9549 -DE/DX = 0.0 ! ! D9 D(2,1,7,13) 163.9644 -DE/DX = 0.0 ! ! D10 D(2,1,7,16) -36.8123 -DE/DX = 0.0 ! ! D11 D(2,1,7,17) 45.4524 -DE/DX = 0.0 ! ! D12 D(6,1,7,13) -5.4219 -DE/DX = 0.0 ! ! D13 D(6,1,7,16) 153.8013 -DE/DX = 0.0 ! ! D14 D(6,1,7,17) -123.9339 -DE/DX = 0.0 ! ! D15 D(1,2,3,4) -1.4519 -DE/DX = 0.0 ! ! D16 D(1,2,3,9) 179.5306 -DE/DX = 0.0 ! ! D17 D(8,2,3,4) -171.0255 -DE/DX = 0.0 ! ! D18 D(8,2,3,9) 9.957 -DE/DX = 0.0 ! ! D19 D(1,2,8,14) -163.9677 -DE/DX = 0.0 ! ! D20 D(1,2,8,15) 36.8232 -DE/DX = 0.0 ! ! D21 D(1,2,8,17) -45.4549 -DE/DX = 0.0 ! ! D22 D(3,2,8,14) 5.4174 -DE/DX = 0.0 ! ! D23 D(3,2,8,15) -153.7917 -DE/DX = 0.0 ! ! D24 D(3,2,8,17) 123.9301 -DE/DX = 0.0 ! ! D25 D(2,3,4,5) 1.49 -DE/DX = 0.0 ! ! D26 D(2,3,4,10) -178.8018 -DE/DX = 0.0 ! ! D27 D(9,3,4,5) -179.5347 -DE/DX = 0.0 ! ! D28 D(9,3,4,10) 0.1734 -DE/DX = 0.0 ! ! D29 D(3,4,5,6) -0.0003 -DE/DX = 0.0 ! ! D30 D(3,4,5,11) 179.7188 -DE/DX = 0.0 ! ! D31 D(10,4,5,6) -179.7194 -DE/DX = 0.0 ! ! D32 D(10,4,5,11) -0.0002 -DE/DX = 0.0 ! ! D33 D(4,5,6,1) -1.4898 -DE/DX = 0.0 ! ! D34 D(4,5,6,12) 179.535 -DE/DX = 0.0 ! ! D35 D(11,5,6,1) 178.802 -DE/DX = 0.0 ! ! D36 D(11,5,6,12) -0.1732 -DE/DX = 0.0 ! ! D37 D(1,7,17,8) -50.4072 -DE/DX = 0.0 ! ! D38 D(1,7,17,15) -77.1678 -DE/DX = 0.0 ! ! D39 D(1,7,17,18) 58.5484 -DE/DX = 0.0 ! ! D40 D(1,7,17,19) -153.6326 -DE/DX = 0.0 ! ! D41 D(13,7,17,8) -175.4605 -DE/DX = 0.0 ! ! D42 D(13,7,17,15) 157.7789 -DE/DX = 0.0 ! ! D43 D(13,7,17,18) -66.5049 -DE/DX = 0.0 ! ! D44 D(13,7,17,19) 81.3141 -DE/DX = 0.0 ! ! D45 D(2,8,17,7) 50.407 -DE/DX = 0.0 ! ! D46 D(2,8,17,16) 77.1669 -DE/DX = 0.0 ! ! D47 D(2,8,17,18) -58.533 -DE/DX = 0.0 ! ! D48 D(2,8,17,19) 153.6359 -DE/DX = 0.0 ! ! D49 D(14,8,17,7) 175.4614 -DE/DX = 0.0 ! ! D50 D(14,8,17,16) -157.7788 -DE/DX = 0.0 ! ! D51 D(14,8,17,18) 66.5214 -DE/DX = 0.0 ! ! D52 D(14,8,17,19) -81.3097 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.983964 -0.612862 0.043954 2 6 0 -1.976209 -2.072433 0.072028 3 6 0 -3.115720 -2.773397 -0.505826 4 6 0 -4.168453 -2.099330 -1.028473 5 6 0 -4.176148 -0.651631 -1.056331 6 6 0 -3.130752 0.053198 -0.560214 7 6 0 -0.847954 0.083147 0.381053 8 6 0 -0.832886 -2.742823 0.435388 9 1 0 -3.092185 -3.862829 -0.484639 10 1 0 -5.030733 -2.619843 -1.443951 11 1 0 -5.043826 -0.156681 -1.491355 12 1 0 -3.118805 1.142827 -0.580955 13 1 0 -0.736248 1.131486 0.128932 14 1 0 -0.710002 -3.798851 0.223791 15 1 0 -0.145433 -2.403312 1.204353 16 1 0 -0.156982 -0.219222 1.162256 17 16 0 0.490942 -1.348963 -0.947583 18 8 0 0.107737 -1.377171 -2.318678 19 8 0 1.803497 -1.331347 -0.391237 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459862 0.000000 3 C 2.500208 1.457309 0.000000 4 C 2.851610 2.453113 1.354907 0.000000 5 C 2.453121 2.851598 2.435048 1.447988 0.000000 6 C 1.457318 2.500201 2.827157 2.435049 1.354906 7 C 1.374257 2.452546 3.753553 4.216122 3.699034 8 C 2.452537 1.374278 2.469443 3.699051 4.216126 9 H 3.474169 2.181925 1.089892 2.136361 3.437092 10 H 3.940132 3.453689 2.137974 1.089533 2.180464 11 H 3.453698 3.940121 3.396478 2.180463 1.089534 12 H 2.181930 3.474163 3.916945 3.437093 2.136360 13 H 2.146338 3.435963 4.616591 4.853636 4.051823 14 H 3.435964 2.146352 2.715028 4.051842 4.853646 15 H 2.816458 2.177930 3.447358 4.611140 4.942242 16 H 2.177938 2.816482 4.249757 4.942266 4.611161 17 S 2.765891 2.765837 3.902842 4.720123 4.720152 18 O 3.246754 3.246798 3.953043 4.524593 4.524555 19 O 3.879494 3.879433 5.127507 6.054754 6.054793 6 7 8 9 10 6 C 0.000000 7 C 2.469422 0.000000 8 C 3.753550 2.826532 0.000000 9 H 3.916945 4.621333 2.684268 0.000000 10 H 3.396478 5.304002 4.600974 2.494647 0.000000 11 H 2.137972 4.600953 5.304006 4.307889 2.463653 12 H 1.089892 2.684240 4.621326 5.006653 4.307890 13 H 2.715010 1.084001 3.887611 5.556085 5.915153 14 H 4.616597 3.887630 1.084006 2.486114 4.779136 15 H 4.249737 2.711796 1.085894 3.696786 5.561165 16 H 3.447379 1.085885 2.711779 4.960196 6.025674 17 S 3.902919 2.368302 2.368116 4.401436 5.687743 18 O 3.952969 3.214720 3.214756 4.447661 5.358475 19 O 5.127605 3.102808 3.102593 5.512243 7.033856 11 12 13 14 15 11 H 0.000000 12 H 2.494645 0.000000 13 H 4.779114 2.486090 0.000000 14 H 5.915163 5.556089 4.931319 0.000000 15 H 6.025649 4.960178 3.741710 1.796599 0.000000 16 H 5.561187 3.696803 1.796585 3.741696 2.184526 17 S 5.687784 4.401557 2.969429 2.969231 2.479406 18 O 5.358420 4.447543 3.605061 3.605187 3.678153 19 O 7.033913 5.512403 3.575812 3.575543 2.737397 16 17 18 19 16 H 0.000000 17 S 2.479423 0.000000 18 O 3.678019 1.423919 0.000000 19 O 2.737452 1.425703 2.567631 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.656051 0.729927 -0.645257 2 6 0 0.656018 -0.729935 -0.645222 3 6 0 1.801610 -1.413605 -0.058735 4 6 0 2.852820 -0.724040 0.446470 5 6 0 2.852856 0.723947 0.446448 6 6 0 1.801687 1.413553 -0.058784 7 6 0 -0.485036 1.413297 -0.990954 8 6 0 -0.485153 -1.413235 -0.990864 9 1 0 1.783838 -2.503352 -0.058867 10 1 0 3.719559 -1.231889 0.868294 11 1 0 3.719621 1.231764 0.868260 12 1 0 1.783975 2.503301 -0.058953 13 1 0 -0.601345 2.465691 -0.758580 14 1 0 -0.601507 -2.465628 -0.758486 15 1 0 -1.177531 -1.092234 -1.763352 16 1 0 -1.177537 1.092292 -1.763317 17 16 0 -1.810827 -0.000026 0.370535 18 8 0 -1.421919 0.000198 1.740314 19 8 0 -3.125702 -0.000070 -0.180585 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0051654 0.7011082 0.6546297 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.17909 -1.10952 -1.09180 -1.03167 -0.99734 Alpha occ. eigenvalues -- -0.91015 -0.85896 -0.78218 -0.73673 -0.73125 Alpha occ. eigenvalues -- -0.64087 -0.61989 -0.60120 -0.55494 -0.55254 Alpha occ. eigenvalues -- -0.54159 -0.53718 -0.53271 -0.52192 -0.51225 Alpha occ. eigenvalues -- -0.48192 -0.46679 -0.44362 -0.43513 -0.43165 Alpha occ. eigenvalues -- -0.41521 -0.39891 -0.32945 -0.32942 Alpha virt. eigenvalues -- -0.05483 -0.01558 0.01626 0.02778 0.04672 Alpha virt. eigenvalues -- 0.08205 0.10206 0.13076 0.13406 0.14855 Alpha virt. eigenvalues -- 0.15965 0.16994 0.17580 0.18357 0.19662 Alpha virt. eigenvalues -- 0.19752 0.20192 0.20424 0.20817 0.21388 Alpha virt. eigenvalues -- 0.21510 0.21532 0.22060 0.28956 0.29297 Alpha virt. eigenvalues -- 0.30125 0.30215 0.33745 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17909 -1.10952 -1.09180 -1.03167 -0.99734 1 1 C 1S 0.06065 0.41302 -0.05959 -0.25030 0.30074 2 1PX -0.02542 0.02946 -0.00346 0.18555 0.00027 3 1PY -0.01003 -0.06033 0.00581 0.02706 0.20440 4 1PZ 0.00349 0.03334 0.00417 0.06585 0.01896 5 2 C 1S 0.06065 0.41302 -0.05959 -0.25029 -0.30074 6 1PX -0.02542 0.02947 -0.00346 0.18555 -0.00026 7 1PY 0.01003 0.06034 -0.00581 -0.02707 0.20439 8 1PZ 0.00349 0.03334 0.00417 0.06585 -0.01897 9 3 C 1S 0.01806 0.32675 -0.04900 0.17463 -0.38233 10 1PX -0.00965 -0.01726 -0.00022 0.15220 0.03734 11 1PY 0.00713 0.11650 -0.01664 0.06354 -0.00331 12 1PZ -0.00276 -0.00815 0.00171 0.06943 0.01755 13 4 C 1S 0.00847 0.29619 -0.04781 0.38777 -0.17279 14 1PX -0.00569 -0.09897 0.01416 -0.03796 0.07633 15 1PY 0.00161 0.04477 -0.00723 0.06444 0.11990 16 1PZ -0.00227 -0.04783 0.00738 -0.01980 0.03666 17 5 C 1S 0.00847 0.29620 -0.04781 0.38777 0.17280 18 1PX -0.00569 -0.09897 0.01416 -0.03796 -0.07632 19 1PY -0.00161 -0.04477 0.00723 -0.06444 0.11990 20 1PZ -0.00227 -0.04783 0.00738 -0.01980 -0.03667 21 6 C 1S 0.01806 0.32675 -0.04899 0.17461 0.38234 22 1PX -0.00965 -0.01726 -0.00023 0.15220 -0.03734 23 1PY -0.00712 -0.11650 0.01664 -0.06355 -0.00331 24 1PZ -0.00276 -0.00814 0.00171 0.06944 -0.01755 25 7 C 1S 0.06746 0.19935 -0.05040 -0.31641 0.30272 26 1PX -0.00850 0.08852 0.00021 -0.05478 0.09979 27 1PY -0.02722 -0.06519 0.01343 0.07969 0.00183 28 1PZ 0.01847 0.02935 0.00667 -0.00871 0.03429 29 8 C 1S 0.06747 0.19935 -0.05042 -0.31641 -0.30273 30 1PX -0.00850 0.08852 0.00022 -0.05478 -0.09979 31 1PY 0.02722 0.06518 -0.01343 -0.07968 0.00183 32 1PZ 0.01848 0.02934 0.00667 -0.00870 -0.03428 33 9 H 1S 0.00608 0.09961 -0.01538 0.04584 -0.17473 34 10 H 1S 0.00150 0.08382 -0.01417 0.14412 -0.06974 35 11 H 1S 0.00150 0.08382 -0.01417 0.14412 0.06974 36 12 H 1S 0.00608 0.09961 -0.01538 0.04583 0.17473 37 13 H 1S 0.02307 0.06507 -0.01685 -0.10629 0.14077 38 14 H 1S 0.02307 0.06507 -0.01686 -0.10629 -0.14077 39 15 H 1S 0.03843 0.06964 -0.03631 -0.14306 -0.09384 40 16 H 1S 0.03843 0.06964 -0.03630 -0.14306 0.09383 41 17 S 1S 0.63389 -0.02777 -0.00743 -0.02249 -0.00001 42 1PX 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0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.834117 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.834121 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.824294 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.824296 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.659876 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.643837 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 C 0.000000 8 C 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 S 0.000000 18 O 0.000000 19 O 6.672805 Mulliken charges: 1 1 C 0.051253 2 C 0.051196 3 C -0.172172 4 C -0.125513 5 C -0.125505 6 C -0.172182 7 C -0.412596 8 C -0.412564 9 H 0.155486 10 H 0.150228 11 H 0.150228 12 H 0.155488 13 H 0.165883 14 H 0.165879 15 H 0.175706 16 H 0.175704 17 S 1.340124 18 O -0.643837 19 O -0.672805 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.051253 2 C 0.051196 3 C -0.016686 4 C 0.024715 5 C 0.024723 6 C -0.016694 7 C -0.071009 8 C -0.070979 17 S 1.340124 18 O -0.643837 19 O -0.672805 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.2228 Y= -0.0006 Z= -1.9526 Tot= 3.7682 N-N= 3.377096254020D+02 E-N=-6.035182761991D+02 KE=-3.434120975824D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.179089 -0.911273 2 O -1.109516 -1.101021 3 O -1.091800 -0.871282 4 O -1.031670 -1.024891 5 O -0.997336 -1.002866 6 O -0.910148 -0.910249 7 O -0.858964 -0.859472 8 O -0.782180 -0.777059 9 O -0.736730 -0.735604 10 O -0.731245 -0.607853 11 O -0.640869 -0.624417 12 O -0.619890 -0.575838 13 O -0.601200 -0.606872 14 O -0.554944 -0.472061 15 O -0.552545 -0.403007 16 O -0.541593 -0.426835 17 O -0.537176 -0.519992 18 O -0.532714 -0.426728 19 O -0.521921 -0.533822 20 O -0.512249 -0.481292 21 O -0.481919 -0.442146 22 O -0.466788 -0.448288 23 O -0.443616 -0.438850 24 O -0.435133 -0.269254 25 O -0.431652 -0.268674 26 O -0.415210 -0.381840 27 O -0.398911 -0.404889 28 O -0.329455 -0.295831 29 O -0.329420 -0.348400 30 V -0.054835 -0.293539 31 V -0.015580 -0.176786 32 V 0.016255 -0.263513 33 V 0.027781 -0.230615 34 V 0.046723 -0.097475 35 V 0.082051 -0.238587 36 V 0.102056 -0.037309 37 V 0.130764 -0.214239 38 V 0.134062 -0.206937 39 V 0.148550 -0.229277 40 V 0.159652 -0.195995 41 V 0.169941 -0.217916 42 V 0.175803 -0.197582 43 V 0.183567 -0.207582 44 V 0.196621 -0.235352 45 V 0.197517 -0.222736 46 V 0.201918 -0.240597 47 V 0.204241 -0.244144 48 V 0.208173 -0.268420 49 V 0.213879 -0.230384 50 V 0.215100 -0.230320 51 V 0.215316 -0.232407 52 V 0.220599 -0.224970 53 V 0.289561 -0.077344 54 V 0.292973 -0.123734 55 V 0.301250 -0.085626 56 V 0.302150 -0.106759 57 V 0.337450 -0.036246 Total kinetic energy from orbitals=-3.434120975824D+01 1|1| IMPERIAL COLLEGE-CHWS-279|FTS|RPM6|ZDO|C8H8O2S1|SJH115|18-Feb-201 8|0||# opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity gfprint inte gral=grid=ultrafine pop=full||Title Card Required||0,1|C,-1.9839640168 ,-0.6128616996,0.0439540083|C,-1.9762087659,-2.0724332156,0.0720284949 |C,-3.1157197672,-2.7733966869,-0.5058255369|C,-4.1684529707,-2.099329 6343,-1.0284730422|C,-4.1761484514,-0.6516305046,-1.0563313699|C,-3.13 07519637,0.0531975489,-0.5602139237|C,-0.8479539779,0.0831472055,0.381 0529176|C,-0.8328857385,-2.7428226869,0.4353878756|H,-3.0921847454,-3. 862828581,-0.4846386367|H,-5.0307331292,-2.6198430417,-1.4439510048|H, -5.0438262818,-0.1566811728,-1.4913545659|H,-3.118804761,1.1428266393, -0.5809550599|H,-0.7362481485,1.1314860816,0.1289319202|H,-0.710001637 6,-3.798850511,0.2237907941|H,-0.145432799,-2.4033119386,1.2043532473| H,-0.1569822901,-0.2192216896,1.1622558076|S,0.4909423913,-1.348962630 2,-0.947582748|O,0.1077368179,-1.3771712846,-2.3186780135|O,1.80349686 54,-1.331347378,-0.3912368643||Version=EM64W-G09RevD.01|State=1-A|HF=0 .0040017|RMSD=4.131e-009|RMSF=1.171e-005|Dipole=-1.2711219,0.007735,0. 7629364|PG=C01 [X(C8H8O2S1)]||@ HONESTY IN A LAWYER IS LIKE A HEN'S HIND LEGS. -- MAGNUS OLESON, LAKE WOBEGON PATRIARCH, C.1875 Job cpu time: 0 days 0 hours 0 minutes 9.0 seconds. File lengths (MBytes): RWF= 29 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sun Feb 18 18:25:51 2018. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,24=100,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "H:\3rd year lab\Comp\Exercise 3\Chelo\TS\Final.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.9839640168,-0.6128616996,0.0439540083 C,0,-1.9762087659,-2.0724332156,0.0720284949 C,0,-3.1157197672,-2.7733966869,-0.5058255369 C,0,-4.1684529707,-2.0993296343,-1.0284730422 C,0,-4.1761484514,-0.6516305046,-1.0563313699 C,0,-3.1307519637,0.0531975489,-0.5602139237 C,0,-0.8479539779,0.0831472055,0.3810529176 C,0,-0.8328857385,-2.7428226869,0.4353878756 H,0,-3.0921847454,-3.862828581,-0.4846386367 H,0,-5.0307331292,-2.6198430417,-1.4439510048 H,0,-5.0438262818,-0.1566811728,-1.4913545659 H,0,-3.118804761,1.1428266393,-0.5809550599 H,0,-0.7362481485,1.1314860816,0.1289319202 H,0,-0.7100016376,-3.798850511,0.2237907941 H,0,-0.145432799,-2.4033119386,1.2043532473 H,0,-0.1569822901,-0.2192216896,1.1622558076 S,0,0.4909423913,-1.3489626302,-0.947582748 O,0,0.1077368179,-1.3771712846,-2.3186780135 O,0,1.8034968654,-1.331347378,-0.3912368643 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4599 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4573 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.3743 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4573 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.3743 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.3549 calculate D2E/DX2 analytically ! ! R7 R(3,9) 1.0899 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.448 calculate D2E/DX2 analytically ! ! R9 R(4,10) 1.0895 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3549 calculate D2E/DX2 analytically ! ! R11 R(5,11) 1.0895 calculate D2E/DX2 analytically ! ! R12 R(6,12) 1.0899 calculate D2E/DX2 analytically ! ! R13 R(7,13) 1.084 calculate D2E/DX2 analytically ! ! R14 R(7,16) 1.0859 calculate D2E/DX2 analytically ! ! R15 R(7,17) 2.3683 calculate D2E/DX2 analytically ! ! R16 R(8,14) 1.084 calculate D2E/DX2 analytically ! ! R17 R(8,15) 1.0859 calculate D2E/DX2 analytically ! ! R18 R(8,17) 2.3681 calculate D2E/DX2 analytically ! ! R19 R(15,17) 2.4794 calculate D2E/DX2 analytically ! ! R20 R(16,17) 2.4794 calculate D2E/DX2 analytically ! ! R21 R(17,18) 1.4239 calculate D2E/DX2 analytically ! ! R22 R(17,19) 1.4257 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 117.9763 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 119.8184 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 121.38 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 117.9774 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 119.8162 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 121.3808 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 121.4128 calculate D2E/DX2 analytically ! ! A8 A(2,3,9) 117.1423 calculate D2E/DX2 analytically ! ! A9 A(4,3,9) 121.4374 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 120.5941 calculate D2E/DX2 analytically ! ! A11 A(3,4,10) 121.6238 calculate D2E/DX2 analytically ! ! A12 A(5,4,10) 117.7816 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 120.5943 calculate D2E/DX2 analytically ! ! A14 A(4,5,11) 117.7814 calculate D2E/DX2 analytically ! ! A15 A(6,5,11) 121.6237 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 121.4129 calculate D2E/DX2 analytically ! ! A17 A(1,6,12) 117.142 calculate D2E/DX2 analytically ! ! A18 A(5,6,12) 121.4375 calculate D2E/DX2 analytically ! ! A19 A(1,7,13) 121.1937 calculate D2E/DX2 analytically ! ! A20 A(1,7,16) 124.1561 calculate D2E/DX2 analytically ! ! A21 A(1,7,17) 91.3443 calculate D2E/DX2 analytically ! ! A22 A(13,7,16) 111.7801 calculate D2E/DX2 analytically ! ! A23 A(13,7,17) 113.3325 calculate D2E/DX2 analytically ! ! A24 A(2,8,14) 121.1929 calculate D2E/DX2 analytically ! ! A25 A(2,8,15) 124.1526 calculate D2E/DX2 analytically ! ! A26 A(2,8,17) 91.349 calculate D2E/DX2 analytically ! ! A27 A(14,8,15) 111.7803 calculate D2E/DX2 analytically ! ! A28 A(14,8,17) 113.3306 calculate D2E/DX2 analytically ! ! A29 A(7,17,8) 73.2772 calculate D2E/DX2 analytically ! ! A30 A(7,17,15) 67.9837 calculate D2E/DX2 analytically ! ! A31 A(7,17,18) 113.5801 calculate D2E/DX2 analytically ! ! A32 A(7,17,19) 107.1025 calculate D2E/DX2 analytically ! ! A33 A(8,17,16) 67.9857 calculate D2E/DX2 analytically ! ! A34 A(8,17,18) 113.5924 calculate D2E/DX2 analytically ! ! A35 A(8,17,19) 107.0998 calculate D2E/DX2 analytically ! ! A36 A(15,17,16) 52.2757 calculate D2E/DX2 analytically ! ! A37 A(15,17,18) 139.3083 calculate D2E/DX2 analytically ! ! A38 A(15,17,19) 84.4256 calculate D2E/DX2 analytically ! ! A39 A(16,17,18) 139.2945 calculate D2E/DX2 analytically ! ! A40 A(16,17,19) 84.4274 calculate D2E/DX2 analytically ! ! A41 A(18,17,19) 128.5909 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -0.0005 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) 169.7419 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) -169.7442 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) -0.0017 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 1.4525 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,12) -179.5301 calculate D2E/DX2 analytically ! ! D7 D(7,1,6,5) 171.0277 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,12) -9.9549 calculate D2E/DX2 analytically ! ! D9 D(2,1,7,13) 163.9644 calculate D2E/DX2 analytically ! ! D10 D(2,1,7,16) -36.8123 calculate D2E/DX2 analytically ! ! D11 D(2,1,7,17) 45.4524 calculate D2E/DX2 analytically ! ! D12 D(6,1,7,13) -5.4219 calculate D2E/DX2 analytically ! ! D13 D(6,1,7,16) 153.8013 calculate D2E/DX2 analytically ! ! D14 D(6,1,7,17) -123.9339 calculate D2E/DX2 analytically ! ! D15 D(1,2,3,4) -1.4519 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,9) 179.5306 calculate D2E/DX2 analytically ! ! D17 D(8,2,3,4) -171.0255 calculate D2E/DX2 analytically ! ! D18 D(8,2,3,9) 9.957 calculate D2E/DX2 analytically ! ! D19 D(1,2,8,14) -163.9677 calculate D2E/DX2 analytically ! ! D20 D(1,2,8,15) 36.8232 calculate D2E/DX2 analytically ! ! D21 D(1,2,8,17) -45.4549 calculate D2E/DX2 analytically ! ! D22 D(3,2,8,14) 5.4174 calculate D2E/DX2 analytically ! ! D23 D(3,2,8,15) -153.7917 calculate D2E/DX2 analytically ! ! D24 D(3,2,8,17) 123.9301 calculate D2E/DX2 analytically ! ! D25 D(2,3,4,5) 1.49 calculate D2E/DX2 analytically ! ! D26 D(2,3,4,10) -178.8018 calculate D2E/DX2 analytically ! ! D27 D(9,3,4,5) -179.5347 calculate D2E/DX2 analytically ! ! D28 D(9,3,4,10) 0.1734 calculate D2E/DX2 analytically ! ! D29 D(3,4,5,6) -0.0003 calculate D2E/DX2 analytically ! ! D30 D(3,4,5,11) 179.7188 calculate D2E/DX2 analytically ! ! D31 D(10,4,5,6) -179.7194 calculate D2E/DX2 analytically ! ! D32 D(10,4,5,11) -0.0002 calculate D2E/DX2 analytically ! ! D33 D(4,5,6,1) -1.4898 calculate D2E/DX2 analytically ! ! D34 D(4,5,6,12) 179.535 calculate D2E/DX2 analytically ! ! D35 D(11,5,6,1) 178.802 calculate D2E/DX2 analytically ! ! D36 D(11,5,6,12) -0.1732 calculate D2E/DX2 analytically ! ! D37 D(1,7,17,8) -50.4072 calculate D2E/DX2 analytically ! ! D38 D(1,7,17,15) -77.1678 calculate D2E/DX2 analytically ! ! D39 D(1,7,17,18) 58.5484 calculate D2E/DX2 analytically ! ! D40 D(1,7,17,19) -153.6326 calculate D2E/DX2 analytically ! ! D41 D(13,7,17,8) -175.4605 calculate D2E/DX2 analytically ! ! D42 D(13,7,17,15) 157.7789 calculate D2E/DX2 analytically ! ! D43 D(13,7,17,18) -66.5049 calculate D2E/DX2 analytically ! ! D44 D(13,7,17,19) 81.3141 calculate D2E/DX2 analytically ! ! D45 D(2,8,17,7) 50.407 calculate D2E/DX2 analytically ! ! D46 D(2,8,17,16) 77.1669 calculate D2E/DX2 analytically ! ! D47 D(2,8,17,18) -58.533 calculate D2E/DX2 analytically ! ! D48 D(2,8,17,19) 153.6359 calculate D2E/DX2 analytically ! ! D49 D(14,8,17,7) 175.4614 calculate D2E/DX2 analytically ! ! D50 D(14,8,17,16) -157.7788 calculate D2E/DX2 analytically ! ! D51 D(14,8,17,18) 66.5214 calculate D2E/DX2 analytically ! ! D52 D(14,8,17,19) -81.3097 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 -1.983964 -0.612862 0.043954 2 6 0 -1.976209 -2.072433 0.072028 3 6 0 -3.115720 -2.773397 -0.505826 4 6 0 -4.168453 -2.099330 -1.028473 5 6 0 -4.176148 -0.651631 -1.056331 6 6 0 -3.130752 0.053198 -0.560214 7 6 0 -0.847954 0.083147 0.381053 8 6 0 -0.832886 -2.742823 0.435388 9 1 0 -3.092185 -3.862829 -0.484639 10 1 0 -5.030733 -2.619843 -1.443951 11 1 0 -5.043826 -0.156681 -1.491355 12 1 0 -3.118805 1.142827 -0.580955 13 1 0 -0.736248 1.131486 0.128932 14 1 0 -0.710002 -3.798851 0.223791 15 1 0 -0.145433 -2.403312 1.204353 16 1 0 -0.156982 -0.219222 1.162256 17 16 0 0.490942 -1.348963 -0.947583 18 8 0 0.107737 -1.377171 -2.318678 19 8 0 1.803497 -1.331347 -0.391237 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459862 0.000000 3 C 2.500208 1.457309 0.000000 4 C 2.851610 2.453113 1.354907 0.000000 5 C 2.453121 2.851598 2.435048 1.447988 0.000000 6 C 1.457318 2.500201 2.827157 2.435049 1.354906 7 C 1.374257 2.452546 3.753553 4.216122 3.699034 8 C 2.452537 1.374278 2.469443 3.699051 4.216126 9 H 3.474169 2.181925 1.089892 2.136361 3.437092 10 H 3.940132 3.453689 2.137974 1.089533 2.180464 11 H 3.453698 3.940121 3.396478 2.180463 1.089534 12 H 2.181930 3.474163 3.916945 3.437093 2.136360 13 H 2.146338 3.435963 4.616591 4.853636 4.051823 14 H 3.435964 2.146352 2.715028 4.051842 4.853646 15 H 2.816458 2.177930 3.447358 4.611140 4.942242 16 H 2.177938 2.816482 4.249757 4.942266 4.611161 17 S 2.765891 2.765837 3.902842 4.720123 4.720152 18 O 3.246754 3.246798 3.953043 4.524593 4.524555 19 O 3.879494 3.879433 5.127507 6.054754 6.054793 6 7 8 9 10 6 C 0.000000 7 C 2.469422 0.000000 8 C 3.753550 2.826532 0.000000 9 H 3.916945 4.621333 2.684268 0.000000 10 H 3.396478 5.304002 4.600974 2.494647 0.000000 11 H 2.137972 4.600953 5.304006 4.307889 2.463653 12 H 1.089892 2.684240 4.621326 5.006653 4.307890 13 H 2.715010 1.084001 3.887611 5.556085 5.915153 14 H 4.616597 3.887630 1.084006 2.486114 4.779136 15 H 4.249737 2.711796 1.085894 3.696786 5.561165 16 H 3.447379 1.085885 2.711779 4.960196 6.025674 17 S 3.902919 2.368302 2.368116 4.401436 5.687743 18 O 3.952969 3.214720 3.214756 4.447661 5.358475 19 O 5.127605 3.102808 3.102593 5.512243 7.033856 11 12 13 14 15 11 H 0.000000 12 H 2.494645 0.000000 13 H 4.779114 2.486090 0.000000 14 H 5.915163 5.556089 4.931319 0.000000 15 H 6.025649 4.960178 3.741710 1.796599 0.000000 16 H 5.561187 3.696803 1.796585 3.741696 2.184526 17 S 5.687784 4.401557 2.969429 2.969231 2.479406 18 O 5.358420 4.447543 3.605061 3.605187 3.678153 19 O 7.033913 5.512403 3.575812 3.575543 2.737397 16 17 18 19 16 H 0.000000 17 S 2.479423 0.000000 18 O 3.678019 1.423919 0.000000 19 O 2.737452 1.425703 2.567631 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.656051 0.729927 -0.645257 2 6 0 0.656018 -0.729935 -0.645222 3 6 0 1.801610 -1.413605 -0.058735 4 6 0 2.852820 -0.724040 0.446470 5 6 0 2.852856 0.723947 0.446448 6 6 0 1.801687 1.413553 -0.058784 7 6 0 -0.485036 1.413297 -0.990954 8 6 0 -0.485153 -1.413235 -0.990864 9 1 0 1.783838 -2.503352 -0.058867 10 1 0 3.719559 -1.231889 0.868294 11 1 0 3.719621 1.231764 0.868260 12 1 0 1.783975 2.503301 -0.058953 13 1 0 -0.601345 2.465691 -0.758580 14 1 0 -0.601507 -2.465628 -0.758486 15 1 0 -1.177531 -1.092234 -1.763352 16 1 0 -1.177537 1.092292 -1.763317 17 16 0 -1.810827 -0.000026 0.370535 18 8 0 -1.421919 0.000198 1.740314 19 8 0 -3.125702 -0.000070 -0.180585 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0051654 0.7011082 0.6546297 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 1.239757503050 1.379362212382 -1.219358242156 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 1.239695001129 -1.379377333931 -1.219292150225 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 3.404549200261 -2.671325918683 -0.110993660368 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 5.391047909612 -1.368237646012 0.843706220410 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C5 Shell 5 SP 6 bf 17 - 20 5.391116255691 1.368062352335 0.843663696815 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C6 Shell 6 SP 6 bf 21 - 24 3.404695790299 2.671227323537 -0.111084791379 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C7 Shell 7 SP 6 bf 25 - 28 -0.916585925428 2.670745063476 -1.872631003285 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C8 Shell 8 SP 6 bf 29 - 32 -0.916806549925 -2.670626992233 -1.872461334658 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H9 Shell 9 S 6 bf 33 - 33 3.370965577825 -4.730649527911 -0.111243153100 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H10 Shell 10 S 6 bf 34 - 34 7.028948689000 -2.327932427148 1.640837401981 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H11 Shell 11 S 6 bf 35 - 35 7.029064658603 2.327696573443 1.640773566466 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H12 Shell 12 S 6 bf 36 - 36 3.371223827026 4.730552611562 -0.111405913437 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H13 Shell 13 S 6 bf 37 - 37 -1.136378253151 4.659480589105 -1.433507783517 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H14 Shell 14 S 6 bf 38 - 38 -1.136683647782 -4.659361581478 -1.433331569864 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H15 Shell 15 S 6 bf 39 - 39 -2.225211551345 -2.064024009387 -3.332252559105 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H16 Shell 16 S 6 bf 40 - 40 -2.225222044793 2.064132706415 -3.332186611551 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom S17 Shell 17 SPD 6 bf 41 - 49 -3.421966414483 -0.000050024118 0.700209153770 0.1312982083D+02 -0.9737395526D-02 -0.8104943356D-02 0.6633434386D-02 0.3780719926D+01 -0.7265876782D-01 -0.1715478915D-01 0.5958177963D-01 0.1487051804D+01 -0.1716155198D+00 0.7369785762D-01 0.2401949582D+00 0.6796332161D+00 0.1289776243D+00 0.3965149986D+00 0.4648114679D+00 0.3382303503D+00 0.7288614510D+00 0.4978084880D+00 0.3434092326D+00 0.1737022754D+00 0.3013317422D+00 0.1174825823D+00 0.5389056980D-01 Atom O18 Shell 18 SP 6 bf 50 - 53 -2.687036966139 0.000373452504 3.288716700313 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom O19 Shell 19 SP 6 bf 54 - 57 -5.906720500334 -0.000132066748 -0.341256981453 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.7096254020 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\3rd year lab\Comp\Exercise 3\Chelo\TS\Final.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.400172749602E-02 A.U. after 2 cycles NFock= 1 Conv=0.31D-09 -V/T= 1.0001 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 60 RMS=3.33D-01 Max=5.66D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=7.36D-02 Max=9.92D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=2.29D-02 Max=1.75D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=6.93D-03 Max=8.14D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.30D-03 Max=1.34D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=2.83D-04 Max=2.73D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=1.08D-04 Max=8.99D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=2.58D-05 Max=2.70D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 60 RMS=4.67D-06 Max=3.75D-05 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=7.87D-07 Max=6.52D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 13 RMS=1.30D-07 Max=1.28D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 2 RMS=3.10D-08 Max=3.37D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=5.18D-09 Max=4.01D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. Isotropic polarizability for W= 0.000000 109.96 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.17909 -1.10952 -1.09180 -1.03167 -0.99734 Alpha occ. eigenvalues -- -0.91015 -0.85896 -0.78218 -0.73673 -0.73125 Alpha occ. eigenvalues -- -0.64087 -0.61989 -0.60120 -0.55494 -0.55254 Alpha occ. eigenvalues -- -0.54159 -0.53718 -0.53271 -0.52192 -0.51225 Alpha occ. eigenvalues -- -0.48192 -0.46679 -0.44362 -0.43513 -0.43165 Alpha occ. eigenvalues -- -0.41521 -0.39891 -0.32945 -0.32942 Alpha virt. eigenvalues -- -0.05483 -0.01558 0.01626 0.02778 0.04672 Alpha virt. eigenvalues -- 0.08205 0.10206 0.13076 0.13406 0.14855 Alpha virt. eigenvalues -- 0.15965 0.16994 0.17580 0.18357 0.19662 Alpha virt. eigenvalues -- 0.19752 0.20192 0.20424 0.20817 0.21388 Alpha virt. eigenvalues -- 0.21510 0.21532 0.22060 0.28956 0.29297 Alpha virt. eigenvalues -- 0.30125 0.30215 0.33745 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17909 -1.10952 -1.09180 -1.03167 -0.99734 1 1 C 1S 0.06065 0.41302 -0.05959 -0.25030 0.30074 2 1PX -0.02542 0.02946 -0.00346 0.18555 0.00027 3 1PY -0.01003 -0.06033 0.00581 0.02706 0.20440 4 1PZ 0.00349 0.03334 0.00417 0.06585 0.01896 5 2 C 1S 0.06065 0.41302 -0.05959 -0.25029 -0.30074 6 1PX -0.02542 0.02947 -0.00346 0.18555 -0.00026 7 1PY 0.01003 0.06034 -0.00581 -0.02707 0.20439 8 1PZ 0.00349 0.03334 0.00417 0.06585 -0.01897 9 3 C 1S 0.01806 0.32675 -0.04900 0.17463 -0.38233 10 1PX -0.00965 -0.01726 -0.00022 0.15220 0.03734 11 1PY 0.00713 0.11650 -0.01664 0.06354 -0.00331 12 1PZ -0.00276 -0.00815 0.00171 0.06943 0.01755 13 4 C 1S 0.00847 0.29619 -0.04781 0.38777 -0.17279 14 1PX -0.00569 -0.09897 0.01416 -0.03796 0.07633 15 1PY 0.00161 0.04477 -0.00723 0.06444 0.11990 16 1PZ -0.00227 -0.04783 0.00738 -0.01980 0.03666 17 5 C 1S 0.00847 0.29620 -0.04781 0.38777 0.17280 18 1PX -0.00569 -0.09897 0.01416 -0.03796 -0.07632 19 1PY -0.00161 -0.04477 0.00723 -0.06444 0.11990 20 1PZ -0.00227 -0.04783 0.00738 -0.01980 -0.03667 21 6 C 1S 0.01806 0.32675 -0.04899 0.17461 0.38234 22 1PX -0.00965 -0.01726 -0.00023 0.15220 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0.01173 -0.01225 24 1PZ 0.07694 0.07984 -0.01354 -0.13104 0.01562 25 7 C 1S -0.35977 0.28081 -0.16839 -0.24346 -0.08817 26 1PX -0.03078 -0.10639 0.06141 0.20052 -0.07001 27 1PY -0.00313 0.01004 -0.17414 -0.06884 -0.05491 28 1PZ -0.00224 -0.04934 0.01184 0.08767 0.04774 29 8 C 1S 0.35978 0.28079 -0.16839 0.24337 -0.08839 30 1PX 0.03078 -0.10639 0.06142 -0.20057 -0.06985 31 1PY -0.00314 -0.01003 0.17414 -0.06879 0.05500 32 1PZ 0.00223 -0.04935 0.01184 -0.08762 0.04784 33 9 H 1S -0.11676 -0.07305 -0.24977 -0.06684 0.00929 34 10 H 1S -0.13797 0.18817 0.05354 0.19399 -0.04005 35 11 H 1S 0.13798 0.18816 0.05353 -0.19402 -0.03988 36 12 H 1S 0.11676 -0.07305 -0.24977 0.06686 0.00923 37 13 H 1S -0.16440 0.13490 -0.18090 -0.15853 -0.06259 38 14 H 1S 0.16441 0.13489 -0.18090 0.15847 -0.06274 39 15 H 1S 0.14828 0.19272 -0.08304 0.20662 -0.02095 40 16 H 1S -0.14827 0.19273 -0.08304 -0.20666 -0.02075 41 17 S 1S 0.00002 0.09475 -0.00695 0.00022 0.50449 42 1PX 0.00002 0.08005 0.00410 0.00004 0.06769 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0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.834117 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.834121 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.824294 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.824296 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.659876 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.643837 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 C 0.000000 8 C 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 S 0.000000 18 O 0.000000 19 O 6.672805 Mulliken charges: 1 1 C 0.051253 2 C 0.051196 3 C -0.172172 4 C -0.125513 5 C -0.125505 6 C -0.172182 7 C -0.412596 8 C -0.412564 9 H 0.155486 10 H 0.150228 11 H 0.150228 12 H 0.155488 13 H 0.165883 14 H 0.165879 15 H 0.175706 16 H 0.175704 17 S 1.340124 18 O -0.643837 19 O -0.672805 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.051253 2 C 0.051196 3 C -0.016686 4 C 0.024715 5 C 0.024723 6 C -0.016694 7 C -0.071009 8 C -0.070979 17 S 1.340124 18 O -0.643837 19 O -0.672805 APT charges: 1 1 C -0.081764 2 C -0.081951 3 C -0.166499 4 C -0.161553 5 C -0.161500 6 C -0.166535 7 C -0.264991 8 C -0.264871 9 H 0.179001 10 H 0.190463 11 H 0.190459 12 H 0.179007 13 H 0.220302 14 H 0.220302 15 H 0.123308 16 H 0.123311 17 S 1.671317 18 O -0.792270 19 O -0.955597 Sum of APT charges = -0.00006 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.081764 2 C -0.081951 3 C 0.012502 4 C 0.028910 5 C 0.028959 6 C 0.012472 7 C 0.078622 8 C 0.078738 17 S 1.671317 18 O -0.792270 19 O -0.955597 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.2228 Y= -0.0006 Z= -1.9526 Tot= 3.7682 N-N= 3.377096254020D+02 E-N=-6.035182761965D+02 KE=-3.434120975832D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.179089 -0.911273 2 O -1.109516 -1.101021 3 O -1.091800 -0.871282 4 O -1.031670 -1.024891 5 O -0.997336 -1.002866 6 O -0.910148 -0.910249 7 O -0.858964 -0.859472 8 O -0.782180 -0.777059 9 O -0.736730 -0.735604 10 O -0.731245 -0.607853 11 O -0.640869 -0.624417 12 O -0.619890 -0.575838 13 O -0.601200 -0.606872 14 O -0.554944 -0.472061 15 O -0.552545 -0.403007 16 O -0.541593 -0.426835 17 O -0.537176 -0.519992 18 O -0.532714 -0.426728 19 O -0.521921 -0.533822 20 O -0.512249 -0.481292 21 O -0.481919 -0.442146 22 O -0.466788 -0.448288 23 O -0.443616 -0.438850 24 O -0.435133 -0.269254 25 O -0.431652 -0.268674 26 O -0.415210 -0.381840 27 O -0.398911 -0.404889 28 O -0.329455 -0.295831 29 O -0.329420 -0.348400 30 V -0.054835 -0.293539 31 V -0.015580 -0.176786 32 V 0.016255 -0.263513 33 V 0.027781 -0.230615 34 V 0.046723 -0.097475 35 V 0.082051 -0.238587 36 V 0.102056 -0.037309 37 V 0.130764 -0.214239 38 V 0.134062 -0.206937 39 V 0.148551 -0.229277 40 V 0.159652 -0.195995 41 V 0.169941 -0.217916 42 V 0.175803 -0.197582 43 V 0.183567 -0.207582 44 V 0.196621 -0.235352 45 V 0.197517 -0.222736 46 V 0.201918 -0.240597 47 V 0.204241 -0.244144 48 V 0.208173 -0.268420 49 V 0.213879 -0.230384 50 V 0.215100 -0.230320 51 V 0.215316 -0.232407 52 V 0.220599 -0.224970 53 V 0.289561 -0.077344 54 V 0.292973 -0.123734 55 V 0.301250 -0.085626 56 V 0.302150 -0.106759 57 V 0.337450 -0.036246 Total kinetic energy from orbitals=-3.434120975832D+01 Exact polarizability: 160.757 0.007 107.376 19.776 -0.002 61.757 Approx polarizability: 131.045 0.002 83.324 27.299 0.001 56.606 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -486.1323 -2.5395 -1.7416 -0.1393 -0.0181 0.6977 Low frequencies --- 1.7938 73.6094 77.6739 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 39.2151390 77.7472591 29.4631424 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -486.1323 73.6094 77.6739 Red. masses -- 5.9696 7.6314 6.2045 Frc consts -- 0.8312 0.0244 0.0221 IR Inten -- 10.1518 3.4681 1.6003 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.05 -0.04 -0.03 0.00 -0.11 0.03 0.04 -0.06 2 6 -0.04 -0.05 -0.04 -0.03 0.00 -0.11 -0.03 0.04 0.06 3 6 0.02 -0.01 0.03 -0.10 0.00 0.02 -0.11 0.05 0.21 4 6 -0.01 -0.02 0.01 -0.19 0.00 0.21 -0.07 0.04 0.13 5 6 -0.01 0.02 0.01 -0.19 0.00 0.21 0.07 0.04 -0.13 6 6 0.02 0.01 0.03 -0.10 0.00 0.02 0.11 0.05 -0.21 7 6 0.23 0.16 -0.24 -0.03 -0.01 -0.15 0.05 0.07 -0.05 8 6 0.23 -0.16 -0.24 -0.03 0.01 -0.15 -0.05 0.07 0.05 9 1 0.02 -0.02 0.02 -0.09 0.00 -0.01 -0.20 0.05 0.39 10 1 0.01 0.01 0.01 -0.26 0.00 0.35 -0.12 0.04 0.24 11 1 0.01 -0.01 0.01 -0.26 0.00 0.35 0.12 0.04 -0.24 12 1 0.02 0.02 0.02 -0.09 0.00 -0.01 0.20 0.05 -0.39 13 1 0.27 0.20 -0.38 -0.04 -0.01 -0.17 0.10 0.08 -0.10 14 1 0.27 -0.20 -0.38 -0.04 0.01 -0.17 -0.10 0.08 0.10 15 1 -0.16 0.06 0.21 -0.01 0.03 -0.16 0.04 0.04 -0.05 16 1 -0.16 -0.06 0.21 -0.01 -0.03 -0.16 -0.04 0.04 0.05 17 16 -0.16 0.00 0.17 0.10 0.00 -0.04 0.00 -0.03 0.00 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 -0.03 0.00 0.25 0.00 0.16 0.00 4 5 6 A A A Frequencies -- 97.9256 149.8697 165.3214 Red. masses -- 6.5287 10.1567 4.0981 Frc consts -- 0.0369 0.1344 0.0660 IR Inten -- 4.4857 4.9847 16.5551 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.10 0.01 0.04 0.00 0.17 -0.03 -0.02 0.05 2 6 0.05 -0.10 -0.01 0.04 0.00 0.17 0.03 -0.02 -0.05 3 6 0.15 -0.01 -0.08 0.07 0.00 0.12 -0.03 0.00 0.11 4 6 0.08 0.08 -0.06 0.18 0.00 -0.10 -0.04 0.01 0.10 5 6 -0.08 0.08 0.06 0.18 0.00 -0.10 0.04 0.01 -0.10 6 6 -0.15 -0.01 0.08 0.07 0.00 0.12 0.03 0.00 -0.11 7 6 -0.09 -0.18 -0.04 0.08 0.00 0.04 -0.12 -0.05 0.25 8 6 0.09 -0.18 0.04 0.08 0.00 0.04 0.12 -0.05 -0.25 9 1 0.28 -0.01 -0.16 0.03 0.00 0.21 -0.08 0.00 0.23 10 1 0.16 0.14 -0.13 0.25 0.00 -0.25 -0.10 0.02 0.25 11 1 -0.16 0.14 0.13 0.25 0.00 -0.25 0.10 0.02 -0.25 12 1 -0.28 -0.01 0.16 0.03 0.00 0.21 0.08 0.00 -0.23 13 1 -0.17 -0.18 -0.07 0.06 0.00 0.03 -0.14 -0.08 0.40 14 1 0.17 -0.18 0.07 0.06 0.00 0.03 0.14 -0.08 -0.40 15 1 0.01 -0.22 0.10 0.17 0.00 -0.03 0.11 0.07 -0.19 16 1 -0.01 -0.22 -0.10 0.17 0.00 -0.03 -0.11 0.07 0.19 17 16 0.00 0.01 0.00 -0.21 0.00 -0.17 0.00 -0.08 0.00 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 -- 227.5821 241.3359 287.6309 Red. masses -- 5.2901 13.1959 3.8468 Frc consts -- 0.1614 0.4528 0.1875 IR Inten -- 5.2516 83.6890 24.9553 Atom AN X Y Z X Y Z X Y Z 1 6 -0.13 0.01 0.15 0.04 0.11 -0.03 0.03 -0.01 0.01 2 6 -0.13 -0.01 0.15 -0.04 0.11 0.03 0.03 0.01 0.01 3 6 -0.14 -0.01 0.18 -0.06 0.04 -0.04 -0.04 -0.01 0.11 4 6 0.01 0.00 -0.15 -0.01 -0.02 -0.06 0.03 0.00 -0.05 5 6 0.01 0.00 -0.15 0.01 -0.02 0.06 0.03 0.00 -0.05 6 6 -0.14 0.01 0.18 0.06 0.04 0.04 -0.04 0.01 0.11 7 6 -0.04 0.05 -0.03 0.15 0.15 -0.19 0.01 -0.13 -0.18 8 6 -0.04 -0.05 -0.03 -0.15 0.15 0.19 0.01 0.13 -0.18 9 1 -0.24 0.00 0.37 -0.09 0.04 -0.10 -0.12 -0.01 0.26 10 1 0.09 0.00 -0.32 0.01 -0.07 -0.15 0.06 0.00 -0.11 11 1 0.09 0.00 -0.32 -0.01 -0.07 0.15 0.06 0.00 -0.11 12 1 -0.24 0.00 0.37 0.09 0.04 0.10 -0.12 0.01 0.26 13 1 -0.02 0.07 -0.11 0.17 0.17 -0.30 -0.11 -0.11 -0.33 14 1 -0.02 -0.07 -0.11 -0.17 0.17 0.30 -0.11 0.11 -0.33 15 1 -0.02 -0.01 -0.03 0.02 0.05 -0.03 0.15 0.28 -0.25 16 1 -0.02 0.01 -0.03 -0.02 0.05 0.03 0.15 -0.28 -0.25 17 16 0.06 0.00 0.01 0.00 -0.50 0.00 0.08 0.00 -0.02 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 -- 366.1643 410.2237 442.4855 Red. masses -- 3.6328 2.5419 2.6367 Frc consts -- 0.2870 0.2520 0.3042 IR Inten -- 43.4780 0.5066 0.9964 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.00 -0.04 -0.03 0.14 0.06 -0.01 -0.10 0.08 2 6 -0.05 0.00 -0.04 0.03 0.14 -0.06 0.01 -0.10 -0.08 3 6 -0.06 0.02 0.03 -0.03 0.02 -0.08 0.08 -0.01 -0.10 4 6 -0.03 0.00 -0.03 -0.06 -0.08 0.09 -0.07 0.07 0.14 5 6 -0.03 0.00 -0.03 0.06 -0.08 -0.09 0.07 0.07 -0.14 6 6 -0.06 -0.02 0.03 0.03 0.02 0.08 -0.08 -0.01 0.10 7 6 0.07 0.22 0.04 -0.11 -0.04 -0.07 0.11 0.03 -0.02 8 6 0.07 -0.22 0.04 0.11 -0.04 0.07 -0.11 0.03 0.02 9 1 -0.10 0.02 0.12 -0.12 0.02 -0.15 0.20 -0.01 -0.14 10 1 -0.03 0.00 -0.04 -0.19 -0.14 0.29 -0.22 0.10 0.49 11 1 -0.03 0.00 -0.04 0.19 -0.14 -0.29 0.22 0.10 -0.49 12 1 -0.10 -0.02 0.12 0.12 0.02 0.15 -0.20 -0.01 0.14 13 1 0.27 0.21 0.21 -0.35 -0.06 -0.18 0.21 0.03 0.03 14 1 0.27 -0.21 0.21 0.35 -0.06 0.18 -0.21 0.03 -0.03 15 1 -0.05 -0.46 0.06 -0.06 -0.26 0.14 -0.10 0.13 0.04 16 1 -0.05 0.46 0.06 0.06 -0.26 -0.14 0.10 0.13 -0.04 17 16 0.11 0.00 -0.09 0.00 0.00 0.00 0.00 -0.01 0.00 18 8 -0.14 0.00 -0.01 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 -- 449.2421 486.3183 558.3613 Red. masses -- 2.9824 4.8315 6.7789 Frc consts -- 0.3546 0.6732 1.2452 IR Inten -- 47.0819 0.3604 1.1511 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 0.01 0.23 0.18 -0.02 0.09 -0.16 -0.02 -0.05 2 6 -0.10 -0.01 0.23 -0.18 -0.02 -0.09 -0.16 0.02 -0.05 3 6 0.05 -0.03 -0.11 -0.16 0.11 -0.05 0.05 0.35 0.01 4 6 -0.04 0.00 0.03 -0.14 0.13 -0.10 0.25 0.02 0.12 5 6 -0.04 0.00 0.03 0.14 0.13 0.10 0.25 -0.02 0.12 6 6 0.05 0.03 -0.11 0.16 0.11 0.05 0.05 -0.35 0.01 7 6 0.00 0.03 -0.04 0.12 -0.17 0.06 -0.14 0.05 -0.08 8 6 0.00 -0.03 -0.04 -0.12 -0.17 -0.06 -0.14 -0.05 -0.08 9 1 0.24 -0.03 -0.49 -0.08 0.10 0.02 0.06 0.33 -0.03 10 1 0.01 0.01 -0.06 -0.17 -0.02 -0.19 0.14 -0.20 0.05 11 1 0.01 -0.01 -0.05 0.17 -0.02 0.19 0.14 0.20 0.05 12 1 0.24 0.03 -0.49 0.08 0.10 -0.02 0.06 -0.33 -0.03 13 1 0.05 0.09 -0.30 -0.09 -0.19 0.00 -0.12 0.06 -0.10 14 1 0.05 -0.09 -0.30 0.09 -0.19 0.00 -0.12 -0.06 -0.10 15 1 0.02 0.09 -0.01 -0.28 -0.35 0.03 -0.15 -0.06 -0.08 16 1 0.02 -0.09 -0.01 0.28 -0.35 -0.03 -0.15 0.06 -0.08 17 16 0.05 0.00 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 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 -- 708.2434 729.3559 741.2549 Red. masses -- 3.1348 1.1332 1.0747 Frc consts -- 0.9265 0.3552 0.3479 IR Inten -- 0.0285 3.3474 0.0046 Atom AN X Y Z X Y Z X Y Z 1 6 -0.12 -0.03 0.26 0.00 0.00 0.01 -0.01 0.00 0.02 2 6 0.12 -0.03 -0.26 0.00 0.00 0.01 0.01 0.00 -0.02 3 6 0.00 -0.02 0.04 -0.02 0.01 0.02 -0.01 0.00 -0.01 4 6 0.04 0.00 -0.06 -0.01 0.00 0.01 -0.02 0.01 0.00 5 6 -0.04 0.00 0.06 -0.01 0.00 0.01 0.02 0.01 0.00 6 6 0.00 -0.02 -0.04 -0.02 -0.01 0.02 0.01 0.00 0.01 7 6 0.02 0.04 -0.03 0.02 0.02 -0.05 -0.02 -0.01 0.04 8 6 -0.02 0.04 0.03 0.02 -0.02 -0.05 0.02 -0.01 -0.04 9 1 -0.20 -0.01 0.53 0.09 0.00 -0.22 0.02 0.00 -0.06 10 1 0.06 0.03 -0.07 0.09 0.00 -0.21 -0.02 -0.01 -0.01 11 1 -0.06 0.03 0.07 0.09 0.00 -0.21 0.02 -0.01 0.01 12 1 0.20 -0.01 -0.53 0.09 0.00 -0.22 -0.02 0.00 0.06 13 1 -0.02 0.06 -0.17 -0.19 -0.10 0.38 0.22 0.13 -0.45 14 1 0.02 0.06 0.17 -0.19 0.10 0.38 -0.22 0.13 0.45 15 1 -0.16 -0.06 0.12 0.27 -0.15 -0.31 0.28 -0.17 -0.34 16 1 0.16 -0.06 -0.12 0.27 0.15 -0.32 -0.28 -0.17 0.34 17 16 0.00 0.00 0.00 -0.02 0.00 0.02 0.00 0.01 0.00 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 -- 813.0121 820.6247 859.5107 Red. masses -- 1.2593 5.6168 2.7389 Frc consts -- 0.4904 2.2286 1.1921 IR Inten -- 73.9657 2.3851 6.3421 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 -0.05 0.11 0.01 0.05 0.03 -0.13 0.05 2 6 0.02 0.00 -0.05 -0.11 0.01 -0.05 0.03 0.13 0.05 3 6 -0.03 0.00 0.06 0.06 0.22 0.03 -0.09 0.14 -0.05 4 6 -0.02 0.00 0.05 0.27 -0.16 0.13 -0.05 0.03 -0.03 5 6 -0.02 0.00 0.05 -0.27 -0.16 -0.13 -0.05 -0.03 -0.03 6 6 -0.03 0.00 0.06 -0.06 0.22 -0.03 -0.09 -0.14 -0.05 7 6 0.00 -0.03 0.02 0.14 -0.05 0.08 0.10 -0.10 0.03 8 6 0.00 0.03 0.02 -0.14 -0.05 -0.08 0.10 0.10 0.03 9 1 0.12 0.00 -0.26 -0.06 0.20 -0.09 -0.20 0.14 -0.09 10 1 0.24 0.00 -0.49 0.29 -0.05 0.14 -0.14 -0.10 0.00 11 1 0.24 0.00 -0.49 -0.29 -0.05 -0.14 -0.14 0.10 0.00 12 1 0.12 0.00 -0.26 0.06 0.20 0.09 -0.20 -0.14 -0.09 13 1 0.13 0.02 -0.11 0.06 -0.03 -0.09 0.53 -0.03 -0.04 14 1 0.13 -0.02 -0.11 -0.06 -0.03 0.09 0.53 0.03 -0.04 15 1 -0.20 0.04 0.20 -0.22 -0.25 -0.07 0.13 -0.14 -0.07 16 1 -0.20 -0.04 0.20 0.22 -0.25 0.07 0.13 0.14 -0.07 17 16 0.01 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 0.01 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 -0.01 0.00 -0.01 22 23 24 A A A Frequencies -- 894.3095 944.5426 955.8830 Red. masses -- 1.4650 1.5137 1.6193 Frc consts -- 0.6904 0.7957 0.8717 IR Inten -- 1.1297 5.6570 7.1849 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 0.06 0.02 0.01 -0.01 0.04 0.02 -0.05 2 6 0.03 0.00 -0.06 0.02 -0.01 -0.01 -0.04 0.02 0.05 3 6 -0.03 -0.03 0.10 -0.02 0.06 -0.05 0.04 -0.09 0.00 4 6 -0.03 0.01 0.06 -0.04 0.02 0.02 0.02 0.02 -0.03 5 6 0.03 0.01 -0.06 -0.04 -0.02 0.02 -0.02 0.02 0.03 6 6 0.03 -0.03 -0.10 -0.02 -0.06 -0.05 -0.04 -0.09 0.00 7 6 0.01 0.03 0.01 0.05 0.07 0.07 0.04 0.07 0.07 8 6 -0.01 0.03 -0.01 0.05 -0.07 0.07 -0.04 0.07 -0.07 9 1 0.27 -0.03 -0.48 -0.13 0.06 0.15 0.05 -0.08 0.11 10 1 0.16 0.03 -0.31 0.04 -0.04 -0.22 -0.03 0.14 0.20 11 1 -0.16 0.03 0.31 0.04 0.04 -0.22 0.02 0.14 -0.20 12 1 -0.27 -0.03 0.48 -0.13 -0.06 0.15 -0.05 -0.08 -0.12 13 1 -0.11 0.02 -0.06 -0.31 0.05 -0.20 -0.33 0.06 -0.21 14 1 0.11 0.02 0.06 -0.31 -0.05 -0.20 0.33 0.06 0.21 15 1 -0.14 -0.08 0.08 0.30 0.39 -0.01 -0.30 -0.39 0.01 16 1 0.14 -0.08 -0.08 0.30 -0.39 -0.01 0.30 -0.39 -0.01 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 -- 956.6800 976.2142 985.6462 Red. masses -- 1.6687 2.9083 1.6946 Frc consts -- 0.8998 1.6330 0.9700 IR Inten -- 21.2668 194.9659 0.0189 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.01 0.03 0.02 -0.05 -0.01 0.00 0.03 2 6 -0.01 0.01 0.01 0.03 -0.02 -0.05 0.01 0.00 -0.03 3 6 0.06 -0.04 -0.08 -0.04 0.00 0.07 -0.05 0.01 0.08 4 6 -0.02 -0.01 0.07 0.02 0.01 -0.04 0.06 0.00 -0.13 5 6 -0.02 0.01 0.07 0.02 -0.01 -0.04 -0.06 0.00 0.13 6 6 0.06 0.04 -0.08 -0.04 0.00 0.07 0.05 0.01 -0.08 7 6 -0.04 0.00 -0.02 -0.03 0.05 0.06 -0.01 -0.01 -0.01 8 6 -0.04 0.00 -0.02 -0.03 -0.05 0.06 0.01 -0.01 0.01 9 1 -0.17 -0.03 0.43 0.19 -0.01 -0.30 0.15 0.01 -0.33 10 1 0.19 0.03 -0.32 -0.08 0.01 0.17 -0.26 -0.03 0.51 11 1 0.19 -0.03 -0.32 -0.08 -0.01 0.17 0.26 -0.03 -0.51 12 1 -0.17 0.03 0.43 0.19 0.01 -0.30 -0.15 0.01 0.33 13 1 0.18 0.05 -0.07 0.02 0.15 -0.39 0.06 0.00 0.02 14 1 0.18 -0.05 -0.07 0.02 -0.15 -0.39 -0.06 0.00 -0.02 15 1 0.03 -0.22 -0.16 0.25 0.06 -0.17 0.02 0.07 0.03 16 1 0.04 0.21 -0.16 0.25 -0.06 -0.17 -0.02 0.07 -0.03 17 16 0.01 0.00 -0.01 0.05 0.00 -0.04 0.00 0.00 0.00 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 -0.10 0.00 0.00 0.00 28 29 30 A A A Frequencies -- 1025.1681 1049.1251 1103.5241 Red. masses -- 1.7297 1.1967 1.8017 Frc consts -- 1.0711 0.7760 1.2927 IR Inten -- 38.2543 2.1940 3.3044 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.03 0.00 0.00 -0.03 0.01 0.04 0.01 2 6 -0.01 0.00 0.03 0.00 0.00 0.03 0.01 -0.04 0.01 3 6 -0.01 0.03 -0.02 0.00 0.01 -0.01 0.02 0.06 0.01 4 6 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.08 0.15 -0.03 5 6 -0.01 0.00 0.00 0.00 0.00 0.00 -0.08 -0.15 -0.03 6 6 -0.01 -0.03 -0.02 0.00 0.01 0.01 0.02 -0.06 0.01 7 6 0.07 -0.02 -0.04 -0.06 -0.02 0.06 0.00 -0.01 -0.01 8 6 0.07 0.02 -0.04 0.06 -0.02 -0.06 0.00 0.01 -0.01 9 1 -0.09 0.03 0.05 -0.03 0.01 0.01 0.53 0.06 0.27 10 1 -0.02 -0.05 -0.03 -0.01 -0.03 -0.02 0.02 0.31 0.01 11 1 -0.02 0.05 -0.03 0.01 -0.03 0.02 0.02 -0.31 0.01 12 1 -0.09 -0.03 0.05 0.03 0.01 -0.01 0.53 -0.06 0.27 13 1 -0.25 -0.14 0.36 0.29 0.11 -0.31 0.04 -0.01 0.03 14 1 -0.25 0.14 0.35 -0.29 0.11 0.31 0.04 0.01 0.03 15 1 -0.30 0.19 0.35 -0.32 0.22 0.38 -0.05 -0.03 0.02 16 1 -0.30 -0.19 0.35 0.32 0.22 -0.38 -0.05 0.03 0.02 17 16 0.06 0.00 -0.04 0.00 -0.01 0.00 0.00 0.00 0.00 18 8 0.03 0.00 0.08 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 -- 1165.0166 1193.3643 1223.2325 Red. masses -- 1.3488 1.0583 17.7477 Frc consts -- 1.0786 0.8880 15.6462 IR Inten -- 11.2438 1.5635 220.8431 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.07 0.03 -0.02 -0.04 -0.01 0.00 0.00 0.01 2 6 -0.04 0.07 -0.03 -0.02 0.04 -0.01 0.00 0.00 0.01 3 6 0.00 -0.07 0.00 0.02 0.01 0.01 0.00 -0.01 0.00 4 6 0.01 0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.00 5 6 -0.01 0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.00 6 6 0.00 -0.07 0.00 0.02 -0.01 0.01 0.00 0.01 0.00 7 6 0.01 -0.05 -0.01 0.01 0.00 0.00 -0.02 0.01 -0.01 8 6 -0.01 -0.05 0.01 0.01 0.00 0.00 -0.02 -0.01 -0.01 9 1 -0.30 -0.06 -0.15 -0.26 0.02 -0.13 0.00 -0.01 0.02 10 1 0.24 0.51 0.11 0.26 0.57 0.13 -0.01 -0.02 0.01 11 1 -0.24 0.51 -0.11 0.26 -0.57 0.13 -0.01 0.02 0.01 12 1 0.30 -0.06 0.15 -0.26 -0.02 -0.13 0.00 0.01 0.02 13 1 0.17 -0.03 0.06 -0.03 0.00 0.00 0.05 0.02 -0.02 14 1 -0.17 -0.03 -0.06 -0.03 0.00 0.00 0.05 -0.02 -0.02 15 1 0.03 0.05 -0.01 0.01 0.04 0.01 0.13 -0.13 -0.19 16 1 -0.03 0.05 0.01 0.01 -0.04 0.01 0.13 0.13 -0.19 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.32 0.00 0.38 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 -- 1268.8182 1304.7158 1314.1398 Red. masses -- 1.3218 1.1456 1.1767 Frc consts -- 1.2537 1.1490 1.1973 IR Inten -- 0.0139 13.4083 55.9804 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.08 -0.03 0.02 -0.05 0.00 -0.06 -0.01 -0.03 2 6 0.05 -0.08 0.03 -0.02 -0.05 0.00 -0.06 0.01 -0.03 3 6 0.01 0.03 0.00 -0.04 0.03 -0.02 -0.01 -0.02 0.00 4 6 0.00 0.03 0.00 0.00 -0.02 0.00 0.01 -0.05 0.01 5 6 0.00 0.03 0.00 0.00 -0.02 0.00 0.01 0.05 0.01 6 6 -0.01 0.03 0.00 0.04 0.03 0.02 -0.01 0.02 0.00 7 6 0.00 0.03 0.01 0.01 0.00 0.01 -0.02 0.01 0.00 8 6 0.00 0.03 -0.01 -0.01 0.00 -0.01 -0.02 -0.01 0.00 9 1 -0.61 0.04 -0.29 0.00 0.02 0.00 0.18 -0.02 0.09 10 1 -0.05 -0.07 -0.02 0.10 0.20 0.05 0.05 0.03 0.02 11 1 0.05 -0.07 0.02 -0.10 0.20 -0.05 0.05 -0.03 0.02 12 1 0.61 0.04 0.29 0.00 0.02 0.00 0.18 0.02 0.09 13 1 -0.07 0.01 0.00 -0.43 0.01 -0.28 0.38 -0.01 0.26 14 1 0.07 0.01 0.00 0.43 0.01 0.28 0.38 0.01 0.26 15 1 -0.05 -0.12 0.00 0.15 0.39 0.02 0.19 0.45 0.00 16 1 0.05 -0.12 0.00 -0.15 0.39 -0.02 0.19 -0.45 0.00 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 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 -- 1354.7695 1381.9578 1449.3343 Red. masses -- 2.0051 1.9510 6.6488 Frc consts -- 2.1683 2.1953 8.2286 IR Inten -- 0.1100 1.8970 28.9297 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.08 0.04 0.05 0.07 0.02 0.17 0.36 0.08 2 6 -0.06 0.08 -0.04 0.05 -0.07 0.02 0.17 -0.36 0.08 3 6 0.10 -0.08 0.05 0.06 0.00 0.03 -0.19 0.11 -0.10 4 6 0.04 0.07 0.02 -0.02 0.15 -0.01 0.03 -0.17 0.02 5 6 -0.04 0.07 -0.02 -0.02 -0.15 -0.01 0.03 0.17 0.02 6 6 -0.10 -0.08 -0.05 0.06 0.00 0.03 -0.19 -0.11 -0.10 7 6 0.06 -0.06 0.01 -0.07 0.04 -0.03 -0.04 -0.02 -0.02 8 6 -0.06 -0.06 -0.01 -0.07 -0.04 -0.03 -0.04 0.02 -0.02 9 1 -0.19 -0.05 -0.09 -0.47 0.02 -0.23 -0.02 0.04 0.00 10 1 -0.20 -0.45 -0.10 -0.13 -0.14 -0.06 0.22 0.31 0.11 11 1 0.20 -0.45 0.10 -0.13 0.14 -0.06 0.22 -0.31 0.11 12 1 0.19 -0.05 0.09 -0.47 -0.02 -0.23 -0.02 -0.04 0.00 13 1 -0.17 -0.04 -0.14 0.26 0.04 0.17 0.26 0.03 0.10 14 1 0.17 -0.04 0.14 0.26 -0.04 0.17 0.26 -0.03 0.10 15 1 0.10 0.31 -0.02 0.01 0.21 0.01 -0.02 -0.07 -0.02 16 1 -0.10 0.31 0.02 0.01 -0.21 0.01 -0.02 0.07 -0.02 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 -- 1532.5428 1640.6658 1652.0747 Red. masses -- 7.0195 9.5789 9.8629 Frc consts -- 9.7137 15.1917 15.8604 IR Inten -- 73.2580 3.5641 2.3279 Atom AN X Y Z X Y Z X Y Z 1 6 0.28 -0.26 0.09 0.43 -0.17 0.16 0.14 -0.07 0.05 2 6 0.28 0.26 0.09 -0.43 -0.17 -0.16 0.14 0.06 0.05 3 6 -0.16 -0.05 -0.07 0.00 -0.05 -0.01 0.29 0.21 0.14 4 6 0.08 0.02 0.04 0.09 0.05 0.04 -0.28 -0.32 -0.14 5 6 0.08 -0.02 0.04 -0.08 0.05 -0.04 -0.28 0.32 -0.14 6 6 -0.16 0.05 -0.07 0.00 -0.05 0.01 0.29 -0.21 0.14 7 6 -0.17 0.19 -0.11 -0.31 0.19 -0.11 -0.13 0.07 -0.05 8 6 -0.17 -0.19 -0.11 0.31 0.19 0.11 -0.13 -0.07 -0.05 9 1 0.24 -0.04 0.09 -0.09 -0.03 -0.03 0.04 0.18 0.01 10 1 0.10 0.08 0.04 0.00 -0.12 0.01 -0.19 -0.04 -0.10 11 1 0.10 -0.08 0.04 0.00 -0.12 -0.01 -0.19 0.04 -0.10 12 1 0.24 0.04 0.09 0.09 -0.03 0.03 0.04 -0.18 0.01 13 1 -0.09 0.12 0.06 0.06 0.17 0.06 0.01 0.07 0.03 14 1 -0.09 -0.12 0.06 -0.06 0.17 -0.06 0.01 -0.06 0.03 15 1 -0.24 0.21 0.14 0.18 -0.11 0.07 -0.08 0.04 -0.04 16 1 -0.24 -0.21 0.14 -0.18 -0.11 -0.07 -0.08 -0.04 -0.04 17 16 -0.02 0.00 0.02 0.00 -0.01 0.00 0.00 0.00 0.00 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 -- 1729.2992 2698.7273 2702.1289 Red. masses -- 9.5878 1.0940 1.0953 Frc consts -- 16.8931 4.6943 4.7117 IR Inten -- 0.4876 17.2348 90.0227 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 0.00 0.04 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.10 0.00 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.37 0.16 0.18 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.33 -0.22 -0.16 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.33 -0.22 0.16 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.37 0.16 -0.18 0.00 0.00 0.00 0.00 0.00 0.00 7 6 -0.01 0.02 -0.01 0.03 0.04 0.04 -0.03 -0.04 -0.04 8 6 0.01 0.02 0.01 -0.03 0.04 -0.04 -0.03 0.04 -0.04 9 1 -0.08 0.17 -0.03 0.00 0.03 0.00 0.00 0.02 0.00 10 1 -0.03 0.27 -0.02 0.01 -0.01 0.00 0.00 0.00 0.00 11 1 0.03 0.27 0.02 -0.01 -0.01 0.00 0.00 0.00 0.00 12 1 0.08 0.17 0.03 0.00 0.03 0.00 0.00 -0.03 0.00 13 1 0.01 0.02 0.00 0.07 -0.36 -0.06 -0.07 0.38 0.07 14 1 -0.01 0.02 0.00 -0.07 -0.36 0.07 -0.07 -0.38 0.07 15 1 0.01 0.00 -0.02 0.39 -0.15 0.43 0.38 -0.14 0.41 16 1 -0.01 0.00 0.02 -0.39 -0.15 -0.42 0.38 0.14 0.42 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 -- 2744.0350 2748.4182 2753.7099 Red. masses -- 1.0696 1.0690 1.0716 Frc consts -- 4.7450 4.7575 4.7877 IR Inten -- 43.5096 53.1366 58.8839 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 -0.03 0.00 0.00 -0.04 0.00 0.00 -0.04 0.00 4 6 -0.03 0.02 -0.02 -0.03 0.01 -0.01 0.03 -0.02 0.01 5 6 0.03 0.02 0.02 -0.03 -0.01 -0.01 -0.03 -0.02 -0.01 6 6 0.00 -0.03 0.00 0.00 0.04 0.00 0.00 -0.04 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 9 1 0.01 0.46 0.00 0.01 0.57 0.00 0.01 0.51 0.00 10 1 0.42 -0.24 0.21 0.33 -0.19 0.16 -0.36 0.20 -0.17 11 1 -0.42 -0.24 -0.21 0.33 0.19 0.16 0.36 0.20 0.17 12 1 -0.01 0.46 0.00 0.01 -0.57 0.00 -0.01 0.51 0.00 13 1 0.00 0.01 0.00 0.00 0.03 0.01 0.02 -0.16 -0.04 14 1 0.00 0.01 0.00 0.00 -0.03 0.01 -0.02 -0.16 0.04 15 1 -0.02 0.01 -0.02 -0.03 0.01 -0.03 -0.08 0.04 -0.09 16 1 0.02 0.01 0.02 -0.03 -0.01 -0.03 0.08 0.04 0.09 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 -- 2761.0119 2761.6553 2770.5865 Red. masses -- 1.0554 1.0757 1.0578 Frc consts -- 4.7403 4.8335 4.7838 IR Inten -- 421.1385 249.4427 21.1275 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 -0.01 0.00 0.00 0.03 0.00 0.00 0.02 0.00 4 6 0.01 -0.01 0.00 -0.04 0.02 -0.02 -0.01 0.01 -0.01 5 6 -0.01 -0.01 0.00 -0.04 -0.02 -0.02 -0.01 -0.01 -0.01 6 6 0.00 -0.01 0.00 0.00 -0.03 0.00 0.00 -0.02 0.00 7 6 0.02 -0.03 0.01 -0.01 0.01 -0.01 0.02 -0.03 0.01 8 6 -0.02 -0.03 -0.01 -0.01 -0.01 -0.01 0.02 0.03 0.01 9 1 0.00 0.15 0.00 -0.01 -0.36 0.00 0.00 -0.20 0.00 10 1 -0.10 0.06 -0.05 0.43 -0.25 0.21 0.16 -0.09 0.08 11 1 0.10 0.06 0.05 0.43 0.25 0.21 0.16 0.09 0.08 12 1 0.00 0.15 0.00 -0.01 0.35 0.00 0.00 0.20 0.00 13 1 -0.07 0.55 0.12 0.03 -0.23 -0.05 -0.06 0.52 0.12 14 1 0.07 0.56 -0.12 0.03 0.22 -0.05 -0.06 -0.52 0.12 15 1 0.23 -0.11 0.26 0.11 -0.05 0.12 -0.23 0.11 -0.26 16 1 -0.23 -0.11 -0.25 0.11 0.05 0.12 -0.23 -0.11 -0.26 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 6 and mass 12.00000 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 16 and mass 31.97207 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 -- 900.046052574.126672756.88864 X 0.99977 0.00000 0.02126 Y 0.00000 1.00000 -0.00001 Z -0.02126 0.00001 0.99977 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09623 0.03365 0.03142 Rotational constants (GHZ): 2.00517 0.70111 0.65463 1 imaginary frequencies ignored. Zero-point vibrational energy 345404.0 (Joules/Mol) 82.55354 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 105.91 111.76 140.89 215.63 237.86 (Kelvin) 327.44 347.23 413.84 526.83 590.22 636.64 646.36 699.70 803.36 1019.00 1049.38 1066.50 1169.74 1180.69 1236.64 1286.71 1358.98 1375.30 1376.45 1404.55 1418.12 1474.99 1509.46 1587.72 1676.20 1716.98 1759.96 1825.54 1877.19 1890.75 1949.21 1988.33 2085.27 2204.98 2360.55 2376.96 2488.07 3882.86 3887.76 3948.05 3954.36 3961.97 3972.48 3973.40 3986.25 Zero-point correction= 0.131557 (Hartree/Particle) Thermal correction to Energy= 0.141999 Thermal correction to Enthalpy= 0.142943 Thermal correction to Gibbs Free Energy= 0.095057 Sum of electronic and zero-point Energies= 0.135559 Sum of electronic and thermal Energies= 0.146000 Sum of electronic and thermal Enthalpies= 0.146945 Sum of electronic and thermal Free Energies= 0.099059 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 89.106 38.334 100.784 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 30.236 Vibrational 87.328 32.372 29.283 Vibration 1 0.599 1.966 4.054 Vibration 2 0.599 1.964 3.949 Vibration 3 0.603 1.951 3.495 Vibration 4 0.618 1.903 2.674 Vibration 5 0.624 1.885 2.488 Vibration 6 0.651 1.799 1.898 Vibration 7 0.658 1.777 1.793 Vibration 8 0.685 1.697 1.488 Vibration 9 0.739 1.542 1.096 Vibration 10 0.774 1.448 0.926 Vibration 11 0.802 1.377 0.819 Vibration 12 0.808 1.363 0.798 Vibration 13 0.842 1.280 0.693 Vibration 14 0.914 1.121 0.527 Q Log10(Q) Ln(Q) Total Bot 0.189143D-43 -43.723210 -100.676411 Total V=0 0.615013D+17 16.788885 38.657835 Vib (Bot) 0.244215D-57 -57.612227 -132.657055 Vib (Bot) 1 0.280045D+01 0.447228 1.029781 Vib (Bot) 2 0.265233D+01 0.423628 0.975439 Vib (Bot) 3 0.209658D+01 0.321512 0.740310 Vib (Bot) 4 0.135302D+01 0.131304 0.302338 Vib (Bot) 5 0.122083D+01 0.086656 0.199533 Vib (Bot) 6 0.866350D+00 -0.062306 -0.143466 Vib (Bot) 7 0.811985D+00 -0.090452 -0.208273 Vib (Bot) 8 0.665713D+00 -0.176713 -0.406897 Vib (Bot) 9 0.498503D+00 -0.302332 -0.696145 Vib (Bot) 10 0.431210D+00 -0.365311 -0.841160 Vib (Bot) 11 0.389908D+00 -0.409038 -0.941844 Vib (Bot) 12 0.381961D+00 -0.417982 -0.962438 Vib (Bot) 13 0.342035D+00 -0.465929 -1.072842 Vib (Bot) 14 0.278799D+00 -0.554709 -1.277265 Vib (V=0) 0.794085D+03 2.899867 6.677191 Vib (V=0) 1 0.334474D+01 0.524362 1.207388 Vib (V=0) 2 0.319905D+01 0.505021 1.162853 Vib (V=0) 3 0.265538D+01 0.424127 0.976588 Vib (V=0) 4 0.194245D+01 0.288350 0.663950 Vib (V=0) 5 0.181925D+01 0.259893 0.598427 Vib (V=0) 6 0.150028D+01 0.176173 0.405653 Vib (V=0) 7 0.145358D+01 0.162440 0.374032 Vib (V=0) 8 0.133257D+01 0.124690 0.287110 Vib (V=0) 9 0.120605D+01 0.081365 0.187350 Vib (V=0) 10 0.116026D+01 0.064555 0.148643 Vib (V=0) 11 0.113406D+01 0.054635 0.125801 Vib (V=0) 12 0.112920D+01 0.052771 0.121510 Vib (V=0) 13 0.110580D+01 0.043675 0.100565 Vib (V=0) 14 0.107248D+01 0.030388 0.069970 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.904697D+06 5.956503 13.715356 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000015022 0.000017744 0.000008944 2 6 0.000029143 -0.000021138 0.000013232 3 6 -0.000009198 -0.000002081 -0.000009459 4 6 0.000004583 -0.000010247 0.000001558 5 6 0.000003640 0.000010097 0.000000906 6 6 -0.000008250 0.000001313 -0.000007772 7 6 -0.000029977 0.000000696 0.000015356 8 6 -0.000047492 -0.000000867 0.000019991 9 1 -0.000000189 -0.000000214 0.000000406 10 1 -0.000000408 -0.000000148 0.000000224 11 1 -0.000000305 0.000000124 0.000000159 12 1 -0.000000201 0.000000284 0.000000210 13 1 0.000001664 0.000000143 -0.000000650 14 1 0.000003142 0.000002796 -0.000002563 15 1 0.000005272 0.000001070 -0.000009437 16 1 0.000003390 -0.000001644 -0.000005217 17 16 0.000026036 0.000006106 -0.000020303 18 8 -0.000001202 -0.000003291 -0.000005483 19 8 0.000005330 -0.000000743 -0.000000103 ------------------------------------------------------------------- Cartesian Forces: Max 0.000047492 RMS 0.000011714 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000025250 RMS 0.000004860 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 --- -0.04093 0.00609 0.00667 0.00730 0.00844 Eigenvalues --- 0.00852 0.01084 0.01490 0.01654 0.01702 Eigenvalues --- 0.01806 0.01998 0.02112 0.02234 0.02322 Eigenvalues --- 0.02566 0.02862 0.03017 0.03282 0.03589 Eigenvalues --- 0.03694 0.04567 0.06616 0.07903 0.10307 Eigenvalues --- 0.10512 0.10922 0.11043 0.11050 0.11629 Eigenvalues --- 0.14792 0.14917 0.15919 0.22738 0.23391 Eigenvalues --- 0.25951 0.26188 0.26916 0.27074 0.27523 Eigenvalues --- 0.27988 0.30574 0.35683 0.38931 0.42780 Eigenvalues --- 0.49751 0.52280 0.55783 0.59529 0.63733 Eigenvalues --- 0.70388 Eigenvectors required to have negative eigenvalues: R18 R15 D20 D10 D23 1 0.52912 0.52906 -0.29150 0.29148 -0.24290 D13 R19 R20 A29 R5 1 0.24288 0.11458 0.11457 -0.10807 -0.09872 Angle between quadratic step and forces= 109.74 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00009680 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75874 0.00001 0.00000 -0.00004 -0.00004 2.75870 R2 2.75393 0.00001 0.00000 -0.00003 -0.00003 2.75391 R3 2.59697 -0.00001 0.00000 0.00006 0.00006 2.59703 R4 2.75392 0.00001 0.00000 -0.00001 -0.00001 2.75391 R5 2.59701 -0.00003 0.00000 0.00002 0.00002 2.59703 R6 2.56040 0.00000 0.00000 0.00001 0.00001 2.56041 R7 2.05960 0.00000 0.00000 0.00000 0.00000 2.05960 R8 2.73630 0.00001 0.00000 -0.00001 -0.00001 2.73629 R9 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R10 2.56040 0.00000 0.00000 0.00001 0.00001 2.56041 R11 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R12 2.05960 0.00000 0.00000 0.00000 0.00000 2.05960 R13 2.04846 0.00000 0.00000 0.00001 0.00001 2.04847 R14 2.05203 0.00000 0.00000 0.00001 0.00001 2.05203 R15 4.47544 0.00002 0.00000 -0.00061 -0.00061 4.47484 R16 2.04847 0.00000 0.00000 0.00000 0.00000 2.04847 R17 2.05204 0.00000 0.00000 -0.00001 -0.00001 2.05203 R18 4.47509 0.00002 0.00000 -0.00025 -0.00025 4.47484 R19 4.68540 0.00000 0.00000 -0.00013 -0.00013 4.68526 R20 4.68543 0.00000 0.00000 -0.00017 -0.00017 4.68526 R21 2.69082 0.00001 0.00000 0.00003 0.00003 2.69085 R22 2.69419 0.00000 0.00000 0.00002 0.00002 2.69421 A1 2.05908 0.00000 0.00000 0.00002 0.00002 2.05910 A2 2.09123 0.00000 0.00000 -0.00008 -0.00008 2.09115 A3 2.11848 0.00000 0.00000 0.00003 0.00003 2.11851 A4 2.05909 0.00000 0.00000 0.00000 0.00000 2.05910 A5 2.09119 0.00000 0.00000 -0.00004 -0.00004 2.09115 A6 2.11850 0.00000 0.00000 0.00002 0.00002 2.11851 A7 2.11905 0.00000 0.00000 -0.00001 -0.00001 2.11904 A8 2.04452 0.00000 0.00000 0.00001 0.00001 2.04453 A9 2.11948 0.00000 0.00000 0.00000 0.00000 2.11949 A10 2.10476 0.00000 0.00000 0.00000 0.00000 2.10477 A11 2.12274 0.00000 0.00000 0.00000 0.00000 2.12273 A12 2.05568 0.00000 0.00000 0.00000 0.00000 2.05568 A13 2.10477 0.00000 0.00000 0.00000 0.00000 2.10477 A14 2.05567 0.00000 0.00000 0.00000 0.00000 2.05568 A15 2.12273 0.00000 0.00000 0.00000 0.00000 2.12273 A16 2.11906 0.00000 0.00000 -0.00001 -0.00001 2.11904 A17 2.04451 0.00000 0.00000 0.00001 0.00001 2.04453 A18 2.11948 0.00000 0.00000 0.00000 0.00000 2.11949 A19 2.11523 0.00000 0.00000 -0.00002 -0.00002 2.11521 A20 2.16693 0.00000 0.00000 -0.00004 -0.00004 2.16689 A21 1.59426 0.00000 0.00000 0.00014 0.00014 1.59440 A22 1.95093 0.00000 0.00000 -0.00001 -0.00001 1.95092 A23 1.97802 0.00000 0.00000 -0.00014 -0.00014 1.97789 A24 2.11522 0.00000 0.00000 -0.00001 -0.00001 2.11521 A25 2.16687 0.00001 0.00000 0.00002 0.00002 2.16689 A26 1.59434 0.00001 0.00000 0.00006 0.00006 1.59440 A27 1.95093 0.00000 0.00000 -0.00002 -0.00002 1.95092 A28 1.97799 -0.00001 0.00000 -0.00011 -0.00011 1.97789 A29 1.27893 -0.00001 0.00000 0.00007 0.00007 1.27900 A30 1.18654 0.00000 0.00000 0.00008 0.00008 1.18662 A31 1.98235 0.00000 0.00000 0.00007 0.00007 1.98242 A32 1.86929 0.00000 0.00000 0.00011 0.00011 1.86940 A33 1.18657 0.00000 0.00000 0.00004 0.00004 1.18662 A34 1.98256 0.00000 0.00000 -0.00015 -0.00015 1.98242 A35 1.86925 0.00000 0.00000 0.00016 0.00016 1.86940 A36 0.91238 0.00000 0.00000 0.00004 0.00004 0.91243 A37 2.43139 0.00000 0.00000 -0.00014 -0.00014 2.43125 A38 1.47351 0.00000 0.00000 0.00015 0.00015 1.47366 A39 2.43115 0.00000 0.00000 0.00010 0.00010 2.43125 A40 1.47354 0.00000 0.00000 0.00012 0.00012 1.47366 A41 2.24434 0.00000 0.00000 -0.00015 -0.00015 2.24419 D1 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D2 2.96256 0.00000 0.00000 -0.00011 -0.00011 2.96244 D3 -2.96259 0.00000 0.00000 0.00015 0.00015 -2.96244 D4 -0.00003 0.00000 0.00000 0.00003 0.00003 0.00000 D5 0.02535 0.00000 0.00000 -0.00001 -0.00001 0.02534 D6 -3.13339 0.00000 0.00000 -0.00001 -0.00001 -3.13341 D7 2.98500 0.00000 0.00000 -0.00017 -0.00017 2.98483 D8 -0.17375 0.00000 0.00000 -0.00017 -0.00017 -0.17392 D9 2.86172 0.00000 0.00000 -0.00015 -0.00015 2.86157 D10 -0.64250 0.00001 0.00000 -0.00041 -0.00041 -0.64290 D11 0.79329 0.00000 0.00000 -0.00007 -0.00007 0.79322 D12 -0.09463 0.00000 0.00000 0.00000 0.00000 -0.09463 D13 2.68434 0.00001 0.00000 -0.00026 -0.00026 2.68408 D14 -2.16306 0.00000 0.00000 0.00008 0.00008 -2.16298 D15 -0.02534 0.00000 0.00000 0.00000 0.00000 -0.02534 D16 3.13340 0.00000 0.00000 0.00001 0.00001 3.13341 D17 -2.98496 0.00000 0.00000 0.00013 0.00013 -2.98483 D18 0.17378 0.00000 0.00000 0.00014 0.00014 0.17392 D19 -2.86178 0.00000 0.00000 0.00020 0.00020 -2.86157 D20 0.64269 -0.00001 0.00000 0.00022 0.00022 0.64290 D21 -0.79334 0.00000 0.00000 0.00012 0.00012 -0.79322 D22 0.09455 0.00000 0.00000 0.00008 0.00008 0.09463 D23 -2.68417 -0.00001 0.00000 0.00009 0.00009 -2.68408 D24 2.16299 0.00000 0.00000 -0.00001 -0.00001 2.16298 D25 0.02601 0.00000 0.00000 0.00000 0.00000 0.02600 D26 -3.12068 0.00000 0.00000 0.00000 0.00000 -3.12068 D27 -3.13347 0.00000 0.00000 -0.00001 -0.00001 -3.13348 D28 0.00303 0.00000 0.00000 -0.00001 -0.00001 0.00302 D29 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D30 3.13669 0.00000 0.00000 0.00001 0.00001 3.13670 D31 -3.13670 0.00000 0.00000 0.00000 0.00000 -3.13670 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 -0.02600 0.00000 0.00000 0.00000 0.00000 -0.02600 D34 3.13348 0.00000 0.00000 0.00001 0.00001 3.13348 D35 3.12068 0.00000 0.00000 0.00000 0.00000 3.12068 D36 -0.00302 0.00000 0.00000 0.00000 0.00000 -0.00302 D37 -0.87977 0.00000 0.00000 0.00004 0.00004 -0.87973 D38 -1.34683 0.00000 0.00000 0.00003 0.00003 -1.34680 D39 1.02186 0.00000 0.00000 -0.00011 -0.00011 1.02176 D40 -2.68139 0.00000 0.00000 -0.00012 -0.00012 -2.68151 D41 -3.06236 0.00000 0.00000 0.00003 0.00003 -3.06233 D42 2.75376 0.00000 0.00000 0.00003 0.00003 2.75379 D43 -1.16073 0.00000 0.00000 -0.00012 -0.00012 -1.16084 D44 1.41920 0.00000 0.00000 -0.00013 -0.00013 1.41907 D45 0.87977 0.00000 0.00000 -0.00004 -0.00004 0.87973 D46 1.34682 0.00000 0.00000 -0.00002 -0.00002 1.34680 D47 -1.02159 0.00000 0.00000 -0.00016 -0.00016 -1.02176 D48 2.68145 0.00000 0.00000 0.00006 0.00006 2.68151 D49 3.06238 0.00000 0.00000 -0.00005 -0.00005 3.06233 D50 -2.75376 0.00000 0.00000 -0.00003 -0.00003 -2.75379 D51 1.16102 0.00000 0.00000 -0.00017 -0.00017 1.16084 D52 -1.41912 0.00000 0.00000 0.00005 0.00005 -1.41907 Item Value Threshold Converged? Maximum Force 0.000025 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000371 0.001800 YES RMS Displacement 0.000097 0.001200 YES Predicted change in Energy= 1.026323D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4599 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4573 -DE/DX = 0.0 ! ! R3 R(1,7) 1.3743 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4573 -DE/DX = 0.0 ! ! R5 R(2,8) 1.3743 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3549 -DE/DX = 0.0 ! ! R7 R(3,9) 1.0899 -DE/DX = 0.0 ! ! R8 R(4,5) 1.448 -DE/DX = 0.0 ! ! R9 R(4,10) 1.0895 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3549 -DE/DX = 0.0 ! ! R11 R(5,11) 1.0895 -DE/DX = 0.0 ! ! R12 R(6,12) 1.0899 -DE/DX = 0.0 ! ! R13 R(7,13) 1.084 -DE/DX = 0.0 ! ! R14 R(7,16) 1.0859 -DE/DX = 0.0 ! ! R15 R(7,17) 2.3683 -DE/DX = 0.0 ! ! R16 R(8,14) 1.084 -DE/DX = 0.0 ! ! R17 R(8,15) 1.0859 -DE/DX = 0.0 ! ! R18 R(8,17) 2.3681 -DE/DX = 0.0 ! ! R19 R(15,17) 2.4794 -DE/DX = 0.0 ! ! R20 R(16,17) 2.4794 -DE/DX = 0.0 ! ! R21 R(17,18) 1.4239 -DE/DX = 0.0 ! ! R22 R(17,19) 1.4257 -DE/DX = 0.0 ! ! A1 A(2,1,6) 117.9763 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.8184 -DE/DX = 0.0 ! ! A3 A(6,1,7) 121.38 -DE/DX = 0.0 ! ! A4 A(1,2,3) 117.9774 -DE/DX = 0.0 ! ! A5 A(1,2,8) 119.8162 -DE/DX = 0.0 ! ! A6 A(3,2,8) 121.3808 -DE/DX = 0.0 ! ! A7 A(2,3,4) 121.4128 -DE/DX = 0.0 ! ! A8 A(2,3,9) 117.1423 -DE/DX = 0.0 ! ! A9 A(4,3,9) 121.4374 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.5941 -DE/DX = 0.0 ! ! A11 A(3,4,10) 121.6238 -DE/DX = 0.0 ! ! A12 A(5,4,10) 117.7816 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.5943 -DE/DX = 0.0 ! ! A14 A(4,5,11) 117.7814 -DE/DX = 0.0 ! ! A15 A(6,5,11) 121.6237 -DE/DX = 0.0 ! ! A16 A(1,6,5) 121.4129 -DE/DX = 0.0 ! ! A17 A(1,6,12) 117.142 -DE/DX = 0.0 ! ! A18 A(5,6,12) 121.4375 -DE/DX = 0.0 ! ! A19 A(1,7,13) 121.1937 -DE/DX = 0.0 ! ! A20 A(1,7,16) 124.1561 -DE/DX = 0.0 ! ! A21 A(1,7,17) 91.3443 -DE/DX = 0.0 ! ! A22 A(13,7,16) 111.7801 -DE/DX = 0.0 ! ! A23 A(13,7,17) 113.3325 -DE/DX = 0.0 ! ! A24 A(2,8,14) 121.1929 -DE/DX = 0.0 ! ! A25 A(2,8,15) 124.1526 -DE/DX = 0.0 ! ! A26 A(2,8,17) 91.349 -DE/DX = 0.0 ! ! A27 A(14,8,15) 111.7803 -DE/DX = 0.0 ! ! A28 A(14,8,17) 113.3306 -DE/DX = 0.0 ! ! A29 A(7,17,8) 73.2772 -DE/DX = 0.0 ! ! A30 A(7,17,15) 67.9837 -DE/DX = 0.0 ! ! A31 A(7,17,18) 113.5801 -DE/DX = 0.0 ! ! A32 A(7,17,19) 107.1025 -DE/DX = 0.0 ! ! A33 A(8,17,16) 67.9857 -DE/DX = 0.0 ! ! A34 A(8,17,18) 113.5924 -DE/DX = 0.0 ! ! A35 A(8,17,19) 107.0998 -DE/DX = 0.0 ! ! A36 A(15,17,16) 52.2757 -DE/DX = 0.0 ! ! A37 A(15,17,18) 139.3083 -DE/DX = 0.0 ! ! A38 A(15,17,19) 84.4256 -DE/DX = 0.0 ! ! A39 A(16,17,18) 139.2945 -DE/DX = 0.0 ! ! A40 A(16,17,19) 84.4274 -DE/DX = 0.0 ! ! A41 A(18,17,19) 128.5909 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.0005 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 169.7419 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -169.7442 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) -0.0017 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 1.4525 -DE/DX = 0.0 ! ! D6 D(2,1,6,12) -179.5301 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) 171.0277 -DE/DX = 0.0 ! ! D8 D(7,1,6,12) -9.9549 -DE/DX = 0.0 ! ! D9 D(2,1,7,13) 163.9644 -DE/DX = 0.0 ! ! D10 D(2,1,7,16) -36.8123 -DE/DX = 0.0 ! ! D11 D(2,1,7,17) 45.4524 -DE/DX = 0.0 ! ! D12 D(6,1,7,13) -5.4219 -DE/DX = 0.0 ! ! D13 D(6,1,7,16) 153.8013 -DE/DX = 0.0 ! ! D14 D(6,1,7,17) -123.9339 -DE/DX = 0.0 ! ! D15 D(1,2,3,4) -1.4519 -DE/DX = 0.0 ! ! D16 D(1,2,3,9) 179.5306 -DE/DX = 0.0 ! ! D17 D(8,2,3,4) -171.0255 -DE/DX = 0.0 ! ! D18 D(8,2,3,9) 9.957 -DE/DX = 0.0 ! ! D19 D(1,2,8,14) -163.9677 -DE/DX = 0.0 ! ! D20 D(1,2,8,15) 36.8232 -DE/DX = 0.0 ! ! D21 D(1,2,8,17) -45.4549 -DE/DX = 0.0 ! ! D22 D(3,2,8,14) 5.4174 -DE/DX = 0.0 ! ! D23 D(3,2,8,15) -153.7917 -DE/DX = 0.0 ! ! D24 D(3,2,8,17) 123.9301 -DE/DX = 0.0 ! ! D25 D(2,3,4,5) 1.49 -DE/DX = 0.0 ! ! D26 D(2,3,4,10) -178.8018 -DE/DX = 0.0 ! ! D27 D(9,3,4,5) -179.5347 -DE/DX = 0.0 ! ! D28 D(9,3,4,10) 0.1734 -DE/DX = 0.0 ! ! D29 D(3,4,5,6) -0.0003 -DE/DX = 0.0 ! ! D30 D(3,4,5,11) 179.7188 -DE/DX = 0.0 ! ! D31 D(10,4,5,6) -179.7194 -DE/DX = 0.0 ! ! D32 D(10,4,5,11) -0.0002 -DE/DX = 0.0 ! ! D33 D(4,5,6,1) -1.4898 -DE/DX = 0.0 ! ! D34 D(4,5,6,12) 179.535 -DE/DX = 0.0 ! ! D35 D(11,5,6,1) 178.802 -DE/DX = 0.0 ! ! D36 D(11,5,6,12) -0.1732 -DE/DX = 0.0 ! ! D37 D(1,7,17,8) -50.4072 -DE/DX = 0.0 ! ! D38 D(1,7,17,15) -77.1678 -DE/DX = 0.0 ! ! D39 D(1,7,17,18) 58.5484 -DE/DX = 0.0 ! ! D40 D(1,7,17,19) -153.6326 -DE/DX = 0.0 ! ! D41 D(13,7,17,8) -175.4605 -DE/DX = 0.0 ! ! D42 D(13,7,17,15) 157.7789 -DE/DX = 0.0 ! ! D43 D(13,7,17,18) -66.5049 -DE/DX = 0.0 ! ! D44 D(13,7,17,19) 81.3141 -DE/DX = 0.0 ! ! D45 D(2,8,17,7) 50.407 -DE/DX = 0.0 ! ! D46 D(2,8,17,16) 77.1669 -DE/DX = 0.0 ! ! D47 D(2,8,17,18) -58.533 -DE/DX = 0.0 ! ! D48 D(2,8,17,19) 153.6359 -DE/DX = 0.0 ! ! D49 D(14,8,17,7) 175.4614 -DE/DX = 0.0 ! ! D50 D(14,8,17,16) -157.7788 -DE/DX = 0.0 ! ! D51 D(14,8,17,18) 66.5214 -DE/DX = 0.0 ! ! 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File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sun Feb 18 18:25:55 2018.