Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 8020. 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 27-Nov-2016 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 3\cheletropic\ TS.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq pm6 integral=grid=ultrafine pop=full gf print ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=1,38=1/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,24=100,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=3,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=1/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.9125 0.8 0. C 0.23176 0.11348 -0.59468 C 0.2294 -1.35362 -0.5875 C -0.91753 -2.03042 0.01338 C -1.95901 -1.33644 0.5267 C -1.95639 0.11463 0.51989 H -0.89354 1.8898 -0.00724 H -0.9025 -3.12032 0.01627 H -2.82311 -1.83824 0.96112 H -2.81857 0.62361 0.94977 C 1.35825 0.79519 -0.96046 H 2.07808 0.44967 -1.69609 H 1.4693 1.8548 -0.75929 C 1.35326 -2.04276 -0.94652 H 1.4607 -3.10071 -0.73522 H 2.07649 -1.70607 -1.6827 S 2.69146 -0.61386 0.45275 O 3.99972 -0.61891 -0.11068 O 2.28766 -0.6018 1.81667 Add virtual bond connecting atoms S17 and C11 Dist= 4.54D+00. Add virtual bond connecting atoms S17 and H12 Dist= 4.68D+00. Add virtual bond connecting atoms S17 and C14 Dist= 4.55D+00. Add virtual bond connecting atoms S17 and H16 Dist= 4.68D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4609 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3527 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.09 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4671 calculate D2E/DX2 analytically ! ! R5 R(2,11) 1.3666 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.461 calculate D2E/DX2 analytically ! ! R7 R(3,14) 1.3663 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.3527 calculate D2E/DX2 analytically ! ! R9 R(4,8) 1.09 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.4511 calculate D2E/DX2 analytically ! ! R11 R(5,9) 1.0896 calculate D2E/DX2 analytically ! ! R12 R(6,10) 1.0896 calculate D2E/DX2 analytically ! ! R13 R(11,12) 1.0857 calculate D2E/DX2 analytically ! ! R14 R(11,13) 1.0842 calculate D2E/DX2 analytically ! ! R15 R(11,17) 2.4 calculate D2E/DX2 analytically ! ! R16 R(12,17) 2.4748 calculate D2E/DX2 analytically ! ! R17 R(14,15) 1.0842 calculate D2E/DX2 analytically ! ! R18 R(14,16) 1.0855 calculate D2E/DX2 analytically ! ! R19 R(14,17) 2.4063 calculate D2E/DX2 analytically ! ! R20 R(16,17) 2.4761 calculate D2E/DX2 analytically ! ! R21 R(17,18) 1.4244 calculate D2E/DX2 analytically ! ! R22 R(17,19) 1.4225 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 121.5202 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 116.9692 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 121.5048 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 117.818 calculate D2E/DX2 analytically ! ! A5 A(1,2,11) 121.3447 calculate D2E/DX2 analytically ! ! A6 A(3,2,11) 120.0976 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 117.8082 calculate D2E/DX2 analytically ! ! A8 A(2,3,14) 120.116 calculate D2E/DX2 analytically ! ! A9 A(4,3,14) 121.3412 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 121.5217 calculate D2E/DX2 analytically ! ! A11 A(3,4,8) 116.9662 calculate D2E/DX2 analytically ! ! A12 A(5,4,8) 121.5063 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 120.6547 calculate D2E/DX2 analytically ! ! A14 A(4,5,9) 121.7102 calculate D2E/DX2 analytically ! ! A15 A(6,5,9) 117.6347 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 120.6548 calculate D2E/DX2 analytically ! ! A17 A(1,6,10) 121.7089 calculate D2E/DX2 analytically ! ! A18 A(5,6,10) 117.6358 calculate D2E/DX2 analytically ! ! A19 A(2,11,12) 124.6912 calculate D2E/DX2 analytically ! ! A20 A(2,11,13) 121.4851 calculate D2E/DX2 analytically ! ! A21 A(2,11,17) 90.4256 calculate D2E/DX2 analytically ! ! A22 A(12,11,13) 111.6438 calculate D2E/DX2 analytically ! ! A23 A(13,11,17) 114.0554 calculate D2E/DX2 analytically ! ! A24 A(3,14,15) 121.4979 calculate D2E/DX2 analytically ! ! A25 A(3,14,16) 124.7345 calculate D2E/DX2 analytically ! ! A26 A(3,14,17) 90.2941 calculate D2E/DX2 analytically ! ! A27 A(15,14,16) 111.6416 calculate D2E/DX2 analytically ! ! A28 A(15,14,17) 114.2681 calculate D2E/DX2 analytically ! ! A29 A(11,17,14) 72.3801 calculate D2E/DX2 analytically ! ! A30 A(11,17,16) 67.2435 calculate D2E/DX2 analytically ! ! A31 A(11,17,18) 106.2224 calculate D2E/DX2 analytically ! ! A32 A(11,17,19) 113.6988 calculate D2E/DX2 analytically ! ! A33 A(12,17,14) 67.1983 calculate D2E/DX2 analytically ! ! A34 A(12,17,16) 51.6248 calculate D2E/DX2 analytically ! ! A35 A(12,17,18) 83.4378 calculate D2E/DX2 analytically ! ! A36 A(12,17,19) 139.3344 calculate D2E/DX2 analytically ! ! A37 A(14,17,18) 106.1795 calculate D2E/DX2 analytically ! ! A38 A(14,17,19) 113.8736 calculate D2E/DX2 analytically ! ! A39 A(16,17,18) 83.4204 calculate D2E/DX2 analytically ! ! A40 A(16,17,19) 139.4767 calculate D2E/DX2 analytically ! ! A41 A(18,17,19) 129.7919 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -1.2307 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,11) -171.384 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 179.6298 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,11) 9.4766 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 1.2471 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,10) -179.0051 calculate D2E/DX2 analytically ! ! D7 D(7,1,6,5) -179.6525 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,10) 0.0953 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) 0.0285 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,14) -170.2849 calculate D2E/DX2 analytically ! ! D11 D(11,2,3,4) 170.3095 calculate D2E/DX2 analytically ! ! D12 D(11,2,3,14) -0.0039 calculate D2E/DX2 analytically ! ! D13 D(1,2,11,12) -157.4658 calculate D2E/DX2 analytically ! ! D14 D(1,2,11,13) 4.3315 calculate D2E/DX2 analytically ! ! D15 D(1,2,11,17) 123.1838 calculate D2E/DX2 analytically ! ! D16 D(3,2,11,12) 32.6025 calculate D2E/DX2 analytically ! ! D17 D(3,2,11,13) -165.6002 calculate D2E/DX2 analytically ! ! D18 D(3,2,11,17) -46.748 calculate D2E/DX2 analytically ! ! D19 D(2,3,4,5) 1.1897 calculate D2E/DX2 analytically ! ! D20 D(2,3,4,8) -179.6699 calculate D2E/DX2 analytically ! ! D21 D(14,3,4,5) 171.378 calculate D2E/DX2 analytically ! ! D22 D(14,3,4,8) -9.4817 calculate D2E/DX2 analytically ! ! D23 D(2,3,14,15) 165.616 calculate D2E/DX2 analytically ! ! D24 D(2,3,14,16) -32.366 calculate D2E/DX2 analytically ! ! D25 D(2,3,14,17) 46.5916 calculate D2E/DX2 analytically ! ! D26 D(4,3,14,15) -4.3488 calculate D2E/DX2 analytically ! ! D27 D(4,3,14,16) 157.6692 calculate D2E/DX2 analytically ! ! D28 D(4,3,14,17) -123.3732 calculate D2E/DX2 analytically ! ! D29 D(3,4,5,6) -1.2415 calculate D2E/DX2 analytically ! ! D30 D(3,4,5,9) 179.0044 calculate D2E/DX2 analytically ! ! D31 D(8,4,5,6) 179.6572 calculate D2E/DX2 analytically ! ! D32 D(8,4,5,9) -0.0969 calculate D2E/DX2 analytically ! ! D33 D(4,5,6,1) 0.0065 calculate D2E/DX2 analytically ! ! D34 D(4,5,6,10) -179.7513 calculate D2E/DX2 analytically ! ! D35 D(9,5,6,1) 179.7704 calculate D2E/DX2 analytically ! ! D36 D(9,5,6,10) 0.0126 calculate D2E/DX2 analytically ! ! D37 D(2,11,17,14) 51.2348 calculate D2E/DX2 analytically ! ! D38 D(2,11,17,16) 78.0425 calculate D2E/DX2 analytically ! ! D39 D(2,11,17,18) 153.4791 calculate D2E/DX2 analytically ! ! D40 D(2,11,17,19) -57.6909 calculate D2E/DX2 analytically ! ! D41 D(13,11,17,14) 176.354 calculate D2E/DX2 analytically ! ! D42 D(13,11,17,16) -156.8382 calculate D2E/DX2 analytically ! ! D43 D(13,11,17,18) -81.4017 calculate D2E/DX2 analytically ! ! D44 D(13,11,17,19) 67.4284 calculate D2E/DX2 analytically ! ! D45 D(3,14,17,11) -51.234 calculate D2E/DX2 analytically ! ! D46 D(3,14,17,12) -78.0757 calculate D2E/DX2 analytically ! ! D47 D(3,14,17,18) -153.5356 calculate D2E/DX2 analytically ! ! D48 D(3,14,17,19) 57.4655 calculate D2E/DX2 analytically ! ! D49 D(15,14,17,11) -176.3641 calculate D2E/DX2 analytically ! ! D50 D(15,14,17,12) 156.7943 calculate D2E/DX2 analytically ! ! D51 D(15,14,17,18) 81.3343 calculate D2E/DX2 analytically ! ! D52 D(15,14,17,19) -67.6646 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 114 maximum allowed number of steps= 114. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.912500 0.800000 0.000000 2 6 0 0.231757 0.113481 -0.594678 3 6 0 0.229396 -1.353621 -0.587496 4 6 0 -0.917530 -2.030422 0.013377 5 6 0 -1.959006 -1.336443 0.526695 6 6 0 -1.956391 0.114628 0.519895 7 1 0 -0.893536 1.889804 -0.007241 8 1 0 -0.902501 -3.120317 0.016271 9 1 0 -2.823109 -1.838242 0.961119 10 1 0 -2.818567 0.623607 0.949765 11 6 0 1.358254 0.795187 -0.960463 12 1 0 2.078076 0.449671 -1.696089 13 1 0 1.469300 1.854798 -0.759294 14 6 0 1.353259 -2.042758 -0.946518 15 1 0 1.460698 -3.100711 -0.735225 16 1 0 2.076489 -1.706069 -1.682704 17 16 0 2.691457 -0.613858 0.452746 18 8 0 3.999724 -0.618909 -0.110682 19 8 0 2.287660 -0.601801 1.816667 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.460916 0.000000 3 C 2.507421 1.467121 0.000000 4 C 2.830458 2.507370 1.461009 0.000000 5 C 2.436590 2.856431 2.455773 1.352692 0.000000 6 C 1.352676 2.455659 2.856525 2.436603 1.451090 7 H 1.089993 2.183275 3.481016 3.920353 3.439329 8 H 3.920363 3.480983 2.183333 1.090003 2.135167 9 H 3.396248 3.944861 3.457001 2.136909 1.089587 10 H 2.136881 3.456878 3.944956 3.396268 2.181658 11 C 2.465529 1.366572 2.455768 3.756544 4.214226 12 H 3.455864 2.176011 2.810419 4.248151 4.942571 13 H 2.713319 2.142615 3.443955 4.624815 4.857064 14 C 3.756439 2.455794 1.366336 2.465367 3.693283 15 H 4.624735 3.443992 2.142488 2.713280 4.049624 16 H 4.248050 2.810267 2.176110 3.456305 4.615549 17 S 3.897753 2.770603 2.773282 3.901856 4.706846 18 O 5.114245 3.868879 3.870727 5.117337 6.035525 19 O 3.937810 3.248530 3.252950 3.945384 4.498656 6 7 8 9 10 6 C 0.000000 7 H 2.135130 0.000000 8 H 3.439359 5.010184 0.000000 9 H 2.181647 4.308051 2.495032 0.000000 10 H 1.089585 2.494967 4.308095 2.461880 0.000000 11 C 3.693439 2.679062 4.625602 5.302002 4.596112 12 H 4.615166 3.708999 4.955888 6.026352 5.568475 13 H 4.049676 2.479880 5.565852 5.918036 4.777292 14 C 4.214079 4.625513 2.678909 4.595972 5.301842 15 H 4.856977 5.565754 2.479887 4.777281 5.917926 16 H 4.942722 4.955656 3.709582 5.568961 6.026513 17 S 4.705070 4.396827 4.403337 5.671684 5.669101 18 O 6.034153 5.499849 5.504995 7.013315 7.011240 19 O 4.495204 4.433367 4.445389 5.327355 5.322283 11 12 13 14 15 11 C 0.000000 12 H 1.085666 0.000000 13 H 1.084240 1.795154 0.000000 14 C 2.837983 2.701743 3.903775 0.000000 15 H 3.903748 3.729562 4.955576 1.084184 0.000000 16 H 2.700699 2.155782 3.728424 1.085537 1.794977 17 S 2.400000 2.474838 3.009480 2.406339 3.018357 18 O 3.114348 2.710740 3.597634 3.119253 3.605003 19 O 3.244661 3.672734 3.652419 3.253406 3.666139 16 17 18 19 16 H 0.000000 17 S 2.476137 0.000000 18 O 2.711457 1.424444 0.000000 19 O 3.675540 1.422490 2.578009 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.794008 -1.415620 -0.065492 2 6 0 0.649751 -0.729100 -0.660170 3 6 0 0.652112 0.738001 -0.652988 4 6 0 1.799037 1.414802 -0.052115 5 6 0 2.840514 0.720823 0.461203 6 6 0 2.837898 -0.730248 0.454403 7 1 0 1.775043 -2.505424 -0.072733 8 1 0 1.784009 2.504697 -0.049221 9 1 0 3.704617 1.222622 0.895627 10 1 0 3.700074 -1.239227 0.884273 11 6 0 -0.476746 -1.410807 -1.025955 12 1 0 -1.196569 -1.065291 -1.761581 13 1 0 -0.587793 -2.470418 -0.824786 14 6 0 -0.471752 1.427138 -1.012010 15 1 0 -0.579190 2.485091 -0.800717 16 1 0 -1.194982 1.090449 -1.748196 17 16 0 -1.809949 -0.001762 0.387254 18 8 0 -3.118216 0.003289 -0.176174 19 8 0 -1.406153 -0.013819 1.751175 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9747944 0.7024589 0.6578242 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 3.390183173755 -2.675133893213 -0.123761987058 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 1.227850685236 -1.377800186609 -1.247539618344 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 1.232312478530 1.394619026059 -1.233968398943 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 3.399687964603 2.673587790293 -0.098483914263 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 5.367792605951 1.362158824244 0.871547696447 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C6 Shell 6 SP 6 bf 21 - 24 5.362850784410 -1.379969136761 0.858696765059 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H7 Shell 7 S 6 bf 25 - 25 3.354345973687 -4.734565218520 -0.137444681404 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H8 Shell 8 S 6 bf 26 - 26 3.371288157770 4.733191042854 -0.093014120869 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H9 Shell 9 S 6 bf 27 - 27 7.000711004062 2.310421470962 1.692489345007 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 28 - 28 6.992127189819 -2.341800166780 1.671034244871 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 C11 Shell 11 SP 6 bf 29 - 32 -0.900919377794 -2.666038926781 -1.938774792615 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H12 Shell 12 S 6 bf 33 - 33 -2.261186861872 -2.013107689271 -3.328905883031 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 34 - 34 -1.110767322314 -4.668414034497 -1.558618888819 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 C14 Shell 14 SP 6 bf 35 - 38 -0.891481483258 2.696899430984 -1.912421031014 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 H15 Shell 15 S 6 bf 39 - 39 -1.094511070976 4.696142241855 -1.513135127218 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 -2.258188265228 2.060650373259 -3.303611010571 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 -3.420308193130 -0.003329202118 0.731804395338 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 -5.892575004258 0.006216124688 -0.332920428131 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 -2.657243583675 -0.026114669098 3.309241363257 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 337.5293232944 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) = 0.362504816678E-02 A.U. after 21 cycles NFock= 20 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=1.70D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.92D-03 Max=8.28D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.60D-03 Max=2.81D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.85D-04 Max=4.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.94D-05 Max=6.48D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.87D-05 Max=1.52D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.36D-06 Max=5.65D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.66D-06 Max=1.22D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=3.93D-07 Max=3.03D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 41 RMS=6.74D-08 Max=7.41D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=1.40D-08 Max=1.16D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.82D-09 Max=2.90D-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 -- -1.17793 -1.10886 -1.09304 -1.03209 -0.99881 Alpha occ. eigenvalues -- -0.91174 -0.85761 -0.78174 -0.73635 -0.73061 Alpha occ. eigenvalues -- -0.64130 -0.62062 -0.60256 -0.55264 -0.55240 Alpha occ. eigenvalues -- -0.54180 -0.53772 -0.53231 -0.52061 -0.51060 Alpha occ. eigenvalues -- -0.48246 -0.46643 -0.44267 -0.43353 -0.43041 Alpha occ. eigenvalues -- -0.41480 -0.40153 -0.33026 -0.32973 Alpha virt. eigenvalues -- -0.05258 -0.01499 0.01766 0.02747 0.04317 Alpha virt. eigenvalues -- 0.08166 0.10378 0.12919 0.13317 0.14625 Alpha virt. eigenvalues -- 0.15847 0.17102 0.17734 0.18399 0.19710 Alpha virt. eigenvalues -- 0.19771 0.20262 0.20417 0.20840 0.21373 Alpha virt. eigenvalues -- 0.21490 0.21495 0.22094 0.29320 0.29784 Alpha virt. eigenvalues -- 0.30446 0.30787 0.34164 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17793 -1.10886 -1.09304 -1.03209 -0.99881 1 1 C 1S 0.01782 0.32707 -0.04650 0.17571 0.37950 2 1PX -0.00942 -0.01652 0.00047 0.15202 -0.03752 3 1PY 0.00695 0.11566 -0.01565 0.06373 0.00345 4 1PZ -0.00274 -0.00733 0.00191 0.07180 -0.01797 5 2 C 1S 0.05946 0.41247 -0.05968 -0.25071 0.30274 6 1PX -0.02485 0.02785 -0.00149 0.18457 -0.00226 7 1PY 0.00945 0.05759 -0.00549 -0.02525 -0.20461 8 1PZ 0.00330 0.03241 0.00485 0.06832 0.01627 9 3 C 1S 0.05920 0.41238 -0.05996 -0.25051 -0.30319 10 1PX -0.02470 0.02768 -0.00138 0.18457 0.00169 11 1PY -0.00958 -0.05804 0.00526 0.02410 -0.20443 12 1PZ 0.00316 0.03180 0.00485 0.06856 -0.01815 13 4 C 1S 0.01771 0.32697 -0.04671 0.17588 -0.37948 14 1PX -0.00936 -0.01692 0.00061 0.15173 0.03773 15 1PY -0.00690 -0.11551 0.01563 -0.06494 0.00312 16 1PZ -0.00279 -0.00841 0.00208 0.07116 0.01807 17 5 C 1S 0.00838 0.29671 -0.04449 0.38843 -0.17136 18 1PX -0.00557 -0.09842 0.01340 -0.03828 0.07530 19 1PY -0.00154 -0.04361 0.00651 -0.06346 -0.11908 20 1PZ -0.00230 -0.04913 0.00723 -0.02084 0.03682 21 6 C 1S 0.00840 0.29675 -0.04443 0.38839 0.17168 22 1PX -0.00558 -0.09828 0.01334 -0.03802 -0.07571 23 1PY 0.00157 0.04440 -0.00666 0.06382 -0.11839 24 1PZ -0.00229 -0.04874 0.00715 -0.02024 -0.03795 25 7 H 1S 0.00604 0.10016 -0.01472 0.04591 0.17348 26 8 H 1S 0.00598 0.10013 -0.01482 0.04600 -0.17349 27 9 H 1S 0.00150 0.08422 -0.01311 0.14441 -0.06884 28 10 H 1S 0.00150 0.08423 -0.01309 0.14440 0.06897 29 11 C 1S 0.06514 0.20220 -0.05226 -0.31658 0.30557 30 1PX -0.00753 0.08868 0.00001 -0.05470 0.10081 31 1PY 0.02596 0.06568 -0.01411 -0.07996 -0.00064 32 1PZ 0.01778 0.03146 0.00558 -0.01101 0.03652 33 12 H 1S 0.03826 0.07055 -0.03737 -0.14292 0.09337 34 13 H 1S 0.02203 0.06588 -0.01751 -0.10609 0.14119 35 14 C 1S 0.06446 0.20212 -0.05253 -0.31619 -0.30588 36 1PX -0.00740 0.08842 -0.00009 -0.05435 -0.10099 37 1PY -0.02602 -0.06629 0.01408 0.08026 0.00017 38 1PZ 0.01723 0.03080 0.00553 -0.01021 -0.03657 39 15 H 1S 0.02171 0.06584 -0.01764 -0.10592 -0.14129 40 16 H 1S 0.03804 0.07052 -0.03741 -0.14280 -0.09341 41 17 S 1S 0.63468 -0.02807 -0.00718 -0.01941 0.00003 42 1PX -0.15113 0.11796 0.30425 -0.09392 0.00018 43 1PY -0.00147 -0.00024 -0.00322 -0.00019 -0.04616 44 1PZ 0.14285 0.00167 0.36832 0.06945 -0.00073 45 1D 0 0.04219 0.00537 0.07530 0.00322 -0.00003 46 1D+1 0.07593 -0.01501 -0.00891 0.01557 -0.00009 47 1D-1 -0.00110 0.00004 -0.00078 -0.00015 0.00345 48 1D+2 0.05261 -0.01224 -0.04279 0.00720 0.00001 49 1D-2 -0.00070 0.00010 0.00009 -0.00009 -0.00409 50 18 O 1S 0.42932 -0.15490 -0.57010 0.08835 -0.00007 51 1PX 0.22564 -0.04674 -0.17752 0.00900 0.00001 52 1PY -0.00118 0.00025 0.00044 -0.00017 -0.01109 53 1PZ 0.12576 -0.03190 -0.04561 0.03021 -0.00016 54 19 O 1S 0.44625 0.02180 0.58756 0.05870 -0.00060 55 1PX -0.09972 0.01850 -0.03137 -0.02516 0.00012 56 1PY 0.00211 0.00003 0.00159 0.00014 -0.01097 57 1PZ -0.24384 -0.00876 -0.18042 -0.00453 0.00000 6 7 8 9 10 O O O O O Eigenvalues -- -0.91174 -0.85761 -0.78174 -0.73635 -0.73061 1 1 C 1S -0.28514 -0.19025 -0.28783 -0.12766 0.04153 2 1PX -0.16683 0.14911 -0.01939 0.25925 0.00752 3 1PY -0.01281 -0.01684 0.19914 0.01174 0.00959 4 1PZ -0.07930 0.08120 -0.01315 0.13343 0.01413 5 2 C 1S 0.13195 -0.19630 0.20857 -0.20999 -0.02715 6 1PX -0.15833 -0.21440 -0.03845 -0.13473 0.03165 7 1PY -0.08628 -0.06863 0.31075 0.12492 0.04261 8 1PZ -0.06154 -0.08622 -0.03043 -0.06327 0.05932 9 3 C 1S -0.13251 -0.19579 0.20843 0.20926 -0.03260 10 1PX 0.15793 -0.21436 -0.03951 0.13625 0.02756 11 1PY -0.08738 0.07052 -0.31040 0.12238 -0.04642 12 1PZ 0.06064 -0.08559 -0.03343 0.06607 0.05675 13 4 C 1S 0.28501 -0.19046 -0.28786 0.12873 0.03778 14 1PX 0.16708 0.14876 -0.01996 -0.25900 0.01455 15 1PY -0.01415 0.01555 -0.19895 0.01352 -0.01012 16 1PZ 0.07931 0.08112 -0.01497 -0.13288 0.01761 17 5 C 1S 0.28314 0.29390 0.10062 -0.24345 -0.02926 18 1PX -0.06411 0.15426 0.10602 -0.06919 -0.05375 19 1PY 0.18705 -0.11788 -0.20290 -0.14845 0.03404 20 1PZ -0.03214 0.07847 0.05003 -0.03595 -0.02189 21 6 C 1S -0.28263 0.29438 0.10049 0.24246 -0.03591 22 1PX 0.06491 0.15463 0.10673 0.06707 -0.05588 23 1PY 0.18665 0.11628 0.20212 -0.14984 -0.02956 24 1PZ 0.03397 0.07956 0.05194 0.03392 -0.02321 25 7 H 1S -0.11784 -0.07535 -0.24916 -0.06804 0.01177 26 8 H 1S 0.11779 -0.07544 -0.24919 0.06826 0.00979 27 9 H 1S 0.13875 0.18891 0.05212 -0.19380 -0.03563 28 10 H 1S -0.13848 0.18918 0.05203 0.19266 -0.04102 29 11 C 1S 0.35605 0.27958 -0.17012 0.24419 -0.08649 30 1PX 0.03144 -0.10711 0.06164 -0.20205 -0.06498 31 1PY -0.00099 -0.00930 0.17586 -0.06690 0.05139 32 1PZ 0.00387 -0.05040 0.01448 -0.08907 0.04468 33 12 H 1S 0.14525 0.19367 -0.08317 0.20802 -0.01748 34 13 H 1S 0.16150 0.13428 -0.18291 0.15885 -0.06142 35 14 C 1S -0.35596 0.28008 -0.17007 -0.24689 -0.07901 36 1PX -0.03168 -0.10689 0.06091 0.20016 -0.07016 37 1PY -0.00076 0.01017 -0.17618 -0.06985 -0.04934 38 1PZ -0.00397 -0.05025 0.01268 0.08952 0.04101 39 15 H 1S -0.16142 0.13453 -0.18288 -0.16072 -0.05658 40 16 H 1S -0.14508 0.19390 -0.08307 -0.20878 -0.01115 41 17 S 1S 0.00030 0.08765 -0.00295 0.00713 0.50640 42 1PX 0.00037 0.07544 0.00556 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0.84962 29 11 C 1S 1.13235 30 1PX 1.05903 31 1PY 1.13279 32 1PZ 1.08162 33 12 H 1S 0.82357 34 13 H 1S 0.83426 35 14 C 1S 1.13232 36 1PX 1.05911 37 1PY 1.13160 38 1PZ 1.08188 39 15 H 1S 0.83436 40 16 H 1S 0.82373 41 17 S 1S 1.83226 42 1PX 0.82226 43 1PY 0.75683 44 1PZ 0.81335 45 1D 0 0.10844 46 1D+1 0.21050 47 1D-1 0.05385 48 1D+2 0.07017 49 1D-2 0.04505 50 18 O 1S 1.87401 51 1PX 1.52521 52 1PY 1.63119 53 1PZ 1.62936 54 19 O 1S 1.87448 55 1PX 1.65663 56 1PY 1.62231 57 1PZ 1.47738 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.173634 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.943211 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.943660 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.173498 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.124361 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.124158 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 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 H 0.844150 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.844187 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.849615 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.849623 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.405789 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.823574 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.834258 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.404907 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.834361 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.823730 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.712712 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.659769 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 S 0.000000 18 O 0.000000 19 O 6.630801 Mulliken charges: 1 1 C -0.173634 2 C 0.056789 3 C 0.056340 4 C -0.173498 5 C -0.124361 6 C -0.124158 7 H 0.155850 8 H 0.155813 9 H 0.150385 10 H 0.150377 11 C -0.405789 12 H 0.176426 13 H 0.165742 14 C -0.404907 15 H 0.165639 16 H 0.176270 17 S 1.287288 18 O -0.659769 19 O -0.630801 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.017784 2 C 0.056789 3 C 0.056340 4 C -0.017685 5 C 0.026024 6 C 0.026219 11 C -0.063621 14 C -0.062998 17 S 1.287288 18 O -0.659769 19 O -0.630801 APT charges: 1 1 C -0.173634 2 C 0.056789 3 C 0.056340 4 C -0.173498 5 C -0.124361 6 C -0.124158 7 H 0.155850 8 H 0.155813 9 H 0.150385 10 H 0.150377 11 C -0.405789 12 H 0.176426 13 H 0.165742 14 C -0.404907 15 H 0.165639 16 H 0.176270 17 S 1.287288 18 O -0.659769 19 O -0.630801 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.017784 2 C 0.056789 3 C 0.056340 4 C -0.017685 5 C 0.026024 6 C 0.026219 11 C -0.063621 14 C -0.062998 17 S 1.287288 18 O -0.659769 19 O -0.630801 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.2680 Y= 0.0177 Z= -1.9143 Tot= 3.7875 N-N= 3.375293232944D+02 E-N=-6.031680497477D+02 KE=-3.433706888634D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.177933 -0.910495 2 O -1.108857 -1.100526 3 O -1.093043 -0.873006 4 O -1.032093 -1.025085 5 O -0.998806 -1.003586 6 O -0.911744 -0.910755 7 O -0.857608 -0.858722 8 O -0.781743 -0.776725 9 O -0.736348 -0.735703 10 O -0.730607 -0.606398 11 O -0.641296 -0.624140 12 O -0.620616 -0.576924 13 O -0.602559 -0.608070 14 O -0.552635 -0.462531 15 O -0.552400 -0.410303 16 O -0.541800 -0.436399 17 O -0.537719 -0.519565 18 O -0.532307 -0.418663 19 O -0.520611 -0.531112 20 O -0.510597 -0.481332 21 O -0.482463 -0.441419 22 O -0.466427 -0.448599 23 O -0.442669 -0.438061 24 O -0.433533 -0.269506 25 O -0.430413 -0.269760 26 O -0.414797 -0.386534 27 O -0.401529 -0.407014 28 O -0.330256 -0.336965 29 O -0.329730 -0.300634 30 V -0.052577 -0.298524 31 V -0.014991 -0.166979 32 V 0.017661 -0.260333 33 V 0.027471 -0.237595 34 V 0.043167 -0.100415 35 V 0.081658 -0.238686 36 V 0.103783 -0.033760 37 V 0.129190 -0.216064 38 V 0.133166 -0.208844 39 V 0.146249 -0.230052 40 V 0.158468 -0.196552 41 V 0.171018 -0.215553 42 V 0.177345 -0.197562 43 V 0.183991 -0.208618 44 V 0.197099 -0.235282 45 V 0.197710 -0.221201 46 V 0.202622 -0.239858 47 V 0.204170 -0.242323 48 V 0.208397 -0.268396 49 V 0.213726 -0.225430 50 V 0.214897 -0.230038 51 V 0.214946 -0.231215 52 V 0.220941 -0.231212 53 V 0.293197 -0.070493 54 V 0.297839 -0.123983 55 V 0.304463 -0.090680 56 V 0.307875 -0.106260 57 V 0.341639 -0.038293 Total kinetic energy from orbitals=-3.433706888634D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 125.423 -0.240 80.078 31.315 -0.062 56.419 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 0.000048712 0.000019832 -0.000017586 2 6 -0.000028984 -0.000040929 -0.000000319 3 6 -0.000012960 0.000057665 -0.000000448 4 6 0.000011422 -0.000009404 -0.000001425 5 6 0.000006251 -0.000004397 -0.000008861 6 6 -0.000022326 -0.000021334 0.000018100 7 1 -0.000004517 0.000005430 0.000006426 8 1 -0.000006927 0.000003874 0.000006537 9 1 0.000000282 -0.000006915 -0.000000822 10 1 -0.000006028 0.000006016 -0.000003480 11 6 -0.002872667 0.003147605 -0.003064396 12 1 -0.000000529 -0.000022682 -0.000017819 13 1 -0.000014369 -0.000016991 -0.000010202 14 6 -0.002811458 -0.003101633 -0.002942807 15 1 -0.000007125 0.000018763 0.000002711 16 1 -0.000007816 0.000020792 -0.000015991 17 16 0.005670745 -0.000051123 0.006033983 18 8 0.000045352 0.000006525 -0.000002350 19 8 0.000012943 -0.000011092 0.000018751 ------------------------------------------------------------------- Cartesian Forces: Max 0.006033983 RMS 0.001464911 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003819081 RMS 0.000581200 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 --- -0.02287 0.00515 0.00589 0.00693 0.00821 Eigenvalues --- 0.00862 0.01055 0.01372 0.01495 0.01604 Eigenvalues --- 0.01725 0.01964 0.02017 0.02226 0.02302 Eigenvalues --- 0.02550 0.02864 0.03013 0.03189 0.03504 Eigenvalues --- 0.03563 0.04262 0.06518 0.07905 0.10197 Eigenvalues --- 0.10355 0.10915 0.11042 0.11054 0.11452 Eigenvalues --- 0.14749 0.14848 0.15959 0.22839 0.23468 Eigenvalues --- 0.25897 0.26182 0.26984 0.27101 0.27500 Eigenvalues --- 0.27975 0.30237 0.36710 0.38636 0.42303 Eigenvalues --- 0.49938 0.52557 0.57375 0.61504 0.64425 Eigenvalues --- 0.70798 Eigenvectors required to have negative eigenvalues: R19 R15 D16 D24 D13 1 0.51635 0.51583 -0.30525 0.30445 -0.24372 D27 R20 R16 A29 A41 1 0.24329 0.12824 0.12768 -0.10374 0.08461 RFO step: Lambda0=1.175844318D-03 Lambda=-2.79964418D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02311675 RMS(Int)= 0.00065359 Iteration 2 RMS(Cart)= 0.00057845 RMS(Int)= 0.00021608 Iteration 3 RMS(Cart)= 0.00000059 RMS(Int)= 0.00021608 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76073 -0.00003 0.00000 -0.00735 -0.00739 2.75334 R2 2.55619 0.00006 0.00000 0.00443 0.00447 2.56065 R3 2.05979 0.00001 0.00000 -0.00021 -0.00021 2.05957 R4 2.77246 0.00066 0.00000 -0.01513 -0.01536 2.75709 R5 2.58245 0.00038 0.00000 0.01572 0.01562 2.59807 R6 2.76091 -0.00003 0.00000 -0.00747 -0.00751 2.75340 R7 2.58200 0.00038 0.00000 0.01605 0.01599 2.59800 R8 2.55622 0.00001 0.00000 0.00439 0.00443 2.56065 R9 2.05981 0.00000 0.00000 -0.00023 -0.00023 2.05957 R10 2.74216 0.00005 0.00000 -0.00613 -0.00605 2.73611 R11 2.05902 0.00000 0.00000 -0.00009 -0.00009 2.05893 R12 2.05902 0.00001 0.00000 -0.00009 -0.00009 2.05892 R13 2.05161 -0.00005 0.00000 0.00048 0.00063 2.05224 R14 2.04892 -0.00002 0.00000 -0.00016 -0.00016 2.04876 R15 4.53534 0.00382 0.00000 -0.08134 -0.08150 4.45384 R16 4.67677 0.00100 0.00000 0.00018 0.00036 4.67713 R17 2.04881 -0.00002 0.00000 -0.00009 -0.00009 2.04872 R18 2.05137 -0.00005 0.00000 0.00066 0.00086 2.05223 R19 4.54732 0.00371 0.00000 -0.09288 -0.09308 4.45424 R20 4.67922 0.00096 0.00000 -0.00197 -0.00178 4.67744 R21 2.69181 0.00004 0.00000 0.00338 0.00338 2.69518 R22 2.68812 0.00001 0.00000 0.00390 0.00390 2.69202 A1 2.12093 -0.00002 0.00000 -0.00214 -0.00226 2.11867 A2 2.04150 0.00002 0.00000 0.00326 0.00332 2.04482 A3 2.12066 0.00000 0.00000 -0.00116 -0.00110 2.11956 A4 2.05631 -0.00005 0.00000 0.00312 0.00322 2.05954 A5 2.11786 0.00000 0.00000 0.00114 0.00156 2.11943 A6 2.09610 0.00008 0.00000 -0.00659 -0.00721 2.08889 A7 2.05614 -0.00005 0.00000 0.00324 0.00332 2.05946 A8 2.09642 0.00009 0.00000 -0.00682 -0.00739 2.08903 A9 2.11780 -0.00001 0.00000 0.00118 0.00158 2.11938 A10 2.12095 -0.00001 0.00000 -0.00216 -0.00227 2.11868 A11 2.04145 0.00001 0.00000 0.00330 0.00336 2.04480 A12 2.12069 -0.00001 0.00000 -0.00118 -0.00112 2.11956 A13 2.10582 0.00007 0.00000 -0.00110 -0.00110 2.10472 A14 2.12424 -0.00004 0.00000 -0.00159 -0.00160 2.12264 A15 2.05311 -0.00003 0.00000 0.00270 0.00269 2.05581 A16 2.10582 0.00006 0.00000 -0.00112 -0.00112 2.10471 A17 2.12422 -0.00003 0.00000 -0.00156 -0.00157 2.12265 A18 2.05313 -0.00003 0.00000 0.00268 0.00268 2.05581 A19 2.17627 0.00007 0.00000 -0.00902 -0.00980 2.16648 A20 2.12031 0.00010 0.00000 -0.00613 -0.00611 2.11420 A21 1.57822 0.00067 0.00000 0.02110 0.02134 1.59956 A22 1.94855 0.00001 0.00000 0.00184 0.00139 1.94995 A23 1.99064 -0.00018 0.00000 -0.01672 -0.01685 1.97379 A24 2.12054 0.00011 0.00000 -0.00624 -0.00625 2.11429 A25 2.17703 0.00006 0.00000 -0.00956 -0.01042 2.16661 A26 1.57593 0.00069 0.00000 0.02314 0.02341 1.59934 A27 1.94851 0.00001 0.00000 0.00191 0.00143 1.94995 A28 1.99435 -0.00021 0.00000 -0.02082 -0.02094 1.97342 A29 1.26327 -0.00082 0.00000 0.02012 0.01974 1.28301 A30 1.17362 -0.00046 0.00000 0.01706 0.01729 1.19091 A31 1.85393 0.00021 0.00000 0.02150 0.02124 1.87517 A32 1.98442 0.00006 0.00000 -0.00406 -0.00391 1.98051 A33 1.17283 -0.00045 0.00000 0.01792 0.01803 1.19087 A34 0.90102 -0.00008 0.00000 0.01438 0.01517 0.91619 A35 1.45626 0.00027 0.00000 0.02284 0.02278 1.47904 A36 2.43184 -0.00016 0.00000 -0.00112 -0.00130 2.43054 A37 1.85318 0.00021 0.00000 0.02229 0.02204 1.87522 A38 1.98747 0.00005 0.00000 -0.00800 -0.00790 1.97957 A39 1.45596 0.00027 0.00000 0.02317 0.02313 1.47910 A40 2.43433 -0.00017 0.00000 -0.00451 -0.00480 2.42953 A41 2.26530 -0.00005 0.00000 -0.02682 -0.02686 2.23844 D1 -0.02148 0.00006 0.00000 -0.00429 -0.00430 -0.02579 D2 -2.99121 -0.00015 0.00000 0.01176 0.01177 -2.97945 D3 3.13513 0.00006 0.00000 -0.00162 -0.00162 3.13351 D4 0.16540 -0.00015 0.00000 0.01444 0.01445 0.17985 D5 0.02177 -0.00006 0.00000 0.00487 0.00487 0.02664 D6 -3.12423 -0.00002 0.00000 0.00415 0.00415 -3.12008 D7 -3.13553 -0.00006 0.00000 0.00211 0.00211 -3.13342 D8 0.00166 -0.00002 0.00000 0.00139 0.00139 0.00305 D9 0.00050 0.00000 0.00000 -0.00077 -0.00077 -0.00027 D10 -2.97203 -0.00020 0.00000 0.01477 0.01462 -2.95741 D11 2.97246 0.00020 0.00000 -0.01583 -0.01568 2.95679 D12 -0.00007 0.00000 0.00000 -0.00029 -0.00028 -0.00035 D13 -2.74830 -0.00076 0.00000 0.07461 0.07443 -2.67387 D14 0.07560 -0.00001 0.00000 0.02077 0.02078 0.09638 D15 2.14996 0.00028 0.00000 0.01305 0.01303 2.16299 D16 0.56902 -0.00096 0.00000 0.09006 0.08973 0.65875 D17 -2.89027 -0.00020 0.00000 0.03621 0.03609 -2.85418 D18 -0.81591 0.00009 0.00000 0.02850 0.02833 -0.78757 D19 0.02076 -0.00006 0.00000 0.00538 0.00540 0.02616 D20 -3.13583 -0.00006 0.00000 0.00267 0.00268 -3.13316 D21 2.99111 0.00015 0.00000 -0.01117 -0.01119 2.97992 D22 -0.16549 0.00015 0.00000 -0.01389 -0.01391 -0.17939 D23 2.89054 0.00021 0.00000 -0.03672 -0.03660 2.85394 D24 -0.56489 0.00094 0.00000 -0.09369 -0.09334 -0.65823 D25 0.81318 -0.00006 0.00000 -0.02539 -0.02526 0.78791 D26 -0.07590 0.00000 0.00000 -0.02078 -0.02080 -0.09670 D27 2.75185 0.00073 0.00000 -0.07775 -0.07753 2.67432 D28 -2.15327 -0.00026 0.00000 -0.00945 -0.00946 -2.16273 D29 -0.02167 0.00006 0.00000 -0.00498 -0.00498 -0.02665 D30 3.12422 0.00002 0.00000 -0.00416 -0.00416 3.12006 D31 3.13561 0.00006 0.00000 -0.00217 -0.00218 3.13343 D32 -0.00169 0.00002 0.00000 -0.00136 -0.00136 -0.00305 D33 0.00011 0.00000 0.00000 -0.00021 -0.00021 -0.00009 D34 -3.13725 -0.00004 0.00000 0.00049 0.00050 -3.13676 D35 3.13758 0.00004 0.00000 -0.00100 -0.00100 3.13658 D36 0.00022 0.00000 0.00000 -0.00030 -0.00030 -0.00008 D37 0.89422 -0.00052 0.00000 -0.01767 -0.01775 0.87647 D38 1.36210 -0.00055 0.00000 -0.01768 -0.01792 1.34418 D39 2.67871 -0.00053 0.00000 0.00523 0.00544 2.68415 D40 -1.00690 -0.00027 0.00000 -0.01671 -0.01674 -1.02364 D41 3.07796 -0.00009 0.00000 -0.01845 -0.01860 3.05936 D42 -2.73734 -0.00012 0.00000 -0.01845 -0.01877 -2.75611 D43 -1.42073 -0.00010 0.00000 0.00446 0.00459 -1.41614 D44 1.17685 0.00016 0.00000 -0.01748 -0.01759 1.15926 D45 -0.89420 0.00052 0.00000 0.01762 0.01766 -0.87654 D46 -1.36268 0.00056 0.00000 0.01824 0.01839 -1.34429 D47 -2.67970 0.00054 0.00000 -0.00421 -0.00446 -2.68416 D48 1.00296 0.00028 0.00000 0.02184 0.02178 1.02474 D49 -3.07813 0.00009 0.00000 0.01865 0.01884 -3.05929 D50 2.73658 0.00012 0.00000 0.01927 0.01957 2.75615 D51 1.41955 0.00011 0.00000 -0.00317 -0.00327 1.41628 D52 -1.18097 -0.00015 0.00000 0.02288 0.02297 -1.15800 Item Value Threshold Converged? Maximum Force 0.003819 0.000450 NO RMS Force 0.000581 0.000300 NO Maximum Displacement 0.110317 0.001800 NO RMS Displacement 0.023131 0.001200 NO Predicted change in Energy= 4.748842D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.916356 0.798901 -0.001891 2 6 0 0.225894 0.110365 -0.588448 3 6 0 0.224269 -1.348605 -0.580562 4 6 0 -0.919412 -2.028128 0.013738 5 6 0 -1.968424 -1.334597 0.518425 6 6 0 -1.966890 0.113268 0.510375 7 1 0 -0.897307 1.888597 -0.008169 8 1 0 -0.902692 -3.117865 0.019571 9 1 0 -2.834338 -1.839272 0.945730 10 1 0 -2.831758 0.624503 0.931955 11 6 0 1.370450 0.788071 -0.936135 12 1 0 2.055644 0.467276 -1.715233 13 1 0 1.491719 1.839951 -0.703242 14 6 0 1.367066 -2.032727 -0.921250 15 1 0 1.486117 -3.082223 -0.676847 16 1 0 2.053056 -1.721892 -1.703666 17 16 0 2.694420 -0.616646 0.416163 18 8 0 4.010940 -0.621028 -0.132368 19 8 0 2.310532 -0.609923 1.788002 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.457006 0.000000 3 C 2.499533 1.458992 0.000000 4 C 2.827074 2.499501 1.457035 0.000000 5 C 2.435034 2.850985 2.452727 1.355035 0.000000 6 C 1.355039 2.452697 2.851034 2.435043 1.447888 7 H 1.089880 2.181837 3.473477 3.916849 3.437087 8 H 3.916848 3.473450 2.181852 1.089880 2.136512 9 H 3.396557 3.939519 3.453317 2.138041 1.089539 10 H 2.138048 3.453289 3.939564 3.396564 2.180464 11 C 2.470305 1.374838 2.450622 3.751893 4.215393 12 H 3.446491 2.178306 2.817595 4.250570 4.942580 13 H 2.715604 2.146383 3.433420 4.614071 4.852094 14 C 3.751979 2.450687 1.374800 2.470264 3.699397 15 H 4.614170 3.433451 2.146383 2.715620 4.051756 16 H 4.250629 2.817693 2.178341 3.446567 4.610856 17 S 3.900801 2.762500 2.762403 3.900514 4.718901 18 O 5.129471 3.881948 3.881897 5.129294 6.056856 19 O 3.949849 3.242228 3.241641 3.948653 4.521774 6 7 8 9 10 6 C 0.000000 7 H 2.136513 0.000000 8 H 3.437095 5.006541 0.000000 9 H 2.180462 4.308018 2.494760 0.000000 10 H 1.089536 2.494768 4.308023 2.463815 0.000000 11 C 3.699403 2.686074 4.619186 5.303262 4.601637 12 H 4.610796 3.695151 4.961303 6.026012 5.560488 13 H 4.051701 2.488562 5.552981 5.913592 4.779502 14 C 4.215460 4.619294 2.685976 4.601612 5.303334 15 H 4.852207 5.553097 2.488509 4.779541 5.913722 16 H 4.942647 4.961349 3.695231 5.560549 6.026067 17 S 4.719053 4.399636 4.399159 5.687041 5.687278 18 O 6.056960 5.514031 5.513716 7.035926 7.036096 19 O 4.522353 4.445117 4.443189 5.356343 5.357217 11 12 13 14 15 11 C 0.000000 12 H 1.086000 0.000000 13 H 1.084157 1.796211 0.000000 14 C 2.820839 2.711930 3.880811 0.000000 15 H 3.880693 3.741864 4.922247 1.084134 0.000000 16 H 2.712005 2.189200 3.742014 1.085991 1.796184 17 S 2.356870 2.475030 2.955406 2.357081 2.955290 18 O 3.098999 2.740995 3.567743 3.099242 3.567726 19 O 3.202978 3.673960 3.588682 3.202272 3.587117 16 17 18 19 16 H 0.000000 17 S 2.475196 0.000000 18 O 2.741202 1.426230 0.000000 19 O 3.673488 1.424555 2.565021 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.801971 -1.413560 -0.059075 2 6 0 0.656307 -0.729927 -0.644710 3 6 0 0.656138 0.729065 -0.645500 4 6 0 1.801551 1.413514 -0.060258 5 6 0 2.853626 0.724285 0.443947 6 6 0 2.853872 -0.723602 0.444506 7 1 0 1.784261 -2.503296 -0.058795 8 1 0 1.783490 2.503245 -0.060828 9 1 0 3.720765 1.232556 0.864452 10 1 0 3.721213 -1.231260 0.865329 11 6 0 -0.488905 -1.411094 -0.983353 12 1 0 -1.177898 -1.095780 -1.761339 13 1 0 -0.607837 -2.461718 -0.743686 14 6 0 -0.488992 1.409745 -0.985245 15 1 0 -0.608291 2.460528 -0.746564 16 1 0 -1.178004 1.093420 -1.762792 17 16 0 -1.808717 0.000014 0.366354 18 8 0 -3.127624 -0.000482 -0.176429 19 8 0 -1.418832 0.001922 1.736516 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0131716 0.7017684 0.6547747 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 337.8385530310 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: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 3\cheletropic\TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 0.003302 -0.000161 -0.000402 Ang= 0.38 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) = 0.397370019999E-02 A.U. after 17 cycles NFock= 16 Conv=0.44D-08 -V/T= 1.0001 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000526183 -0.000020392 -0.000447020 2 6 -0.001521805 -0.001191167 0.000668142 3 6 -0.001563891 0.001199201 0.000658998 4 6 0.000531433 0.000016610 -0.000458961 5 6 -0.000286805 0.000608671 0.000116584 6 6 -0.000286172 -0.000606738 0.000121888 7 1 0.000006995 -0.000010921 0.000009288 8 1 0.000006538 0.000010661 0.000009194 9 1 0.000015325 0.000008620 0.000009361 10 1 0.000014733 -0.000008462 0.000009158 11 6 0.002221054 0.000148611 0.000572494 12 1 -0.000189926 0.000074455 -0.000305703 13 1 -0.000054866 0.000038929 -0.000043862 14 6 0.002273945 -0.000130220 0.000602652 15 1 -0.000067195 -0.000054001 -0.000054663 16 1 -0.000201549 -0.000076258 -0.000312954 17 16 -0.001344152 -0.000025608 -0.000993473 18 8 -0.000181068 0.000005361 0.000020146 19 8 0.000101223 0.000012648 -0.000181271 ------------------------------------------------------------------- Cartesian Forces: Max 0.002273945 RMS 0.000654315 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001458305 RMS 0.000270785 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 --- -0.03269 0.00515 0.00589 0.00695 0.00820 Eigenvalues --- 0.00862 0.01055 0.01372 0.01597 0.01606 Eigenvalues --- 0.01726 0.01964 0.02036 0.02226 0.02302 Eigenvalues --- 0.02550 0.02864 0.03013 0.03182 0.03503 Eigenvalues --- 0.03583 0.04309 0.06510 0.07890 0.10181 Eigenvalues --- 0.10355 0.10915 0.11042 0.11053 0.11447 Eigenvalues --- 0.14749 0.14846 0.15954 0.22830 0.23460 Eigenvalues --- 0.25895 0.26181 0.26977 0.27099 0.27500 Eigenvalues --- 0.27975 0.30224 0.36594 0.38635 0.42300 Eigenvalues --- 0.49938 0.52553 0.57371 0.61369 0.64424 Eigenvalues --- 0.70793 Eigenvectors required to have negative eigenvalues: R19 R15 D24 D16 D27 1 0.52327 0.52043 0.30074 -0.30022 0.24748 D13 R20 R16 A29 R5 1 -0.24691 0.11480 0.11407 -0.10693 -0.08445 RFO step: Lambda0=9.871205440D-05 Lambda=-2.97149433D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00500108 RMS(Int)= 0.00002751 Iteration 2 RMS(Cart)= 0.00002851 RMS(Int)= 0.00001019 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001019 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75334 -0.00039 0.00000 0.00072 0.00072 2.75406 R2 2.56065 0.00031 0.00000 -0.00033 -0.00033 2.56033 R3 2.05957 -0.00001 0.00000 0.00003 0.00003 2.05961 R4 2.75709 -0.00072 0.00000 0.00199 0.00198 2.75908 R5 2.59807 0.00144 0.00000 -0.00136 -0.00136 2.59670 R6 2.75340 -0.00040 0.00000 0.00067 0.00067 2.75407 R7 2.59800 0.00146 0.00000 -0.00132 -0.00132 2.59667 R8 2.56065 0.00031 0.00000 -0.00032 -0.00032 2.56032 R9 2.05957 -0.00001 0.00000 0.00003 0.00003 2.05961 R10 2.73611 -0.00052 0.00000 0.00026 0.00026 2.73637 R11 2.05893 -0.00001 0.00000 -0.00001 -0.00001 2.05892 R12 2.05892 -0.00001 0.00000 0.00000 0.00000 2.05892 R13 2.05224 0.00004 0.00000 -0.00024 -0.00024 2.05201 R14 2.04876 0.00002 0.00000 -0.00032 -0.00032 2.04844 R15 4.45384 -0.00087 0.00000 0.02509 0.02509 4.47893 R16 4.67713 -0.00004 0.00000 0.00995 0.00995 4.68708 R17 2.04872 0.00003 0.00000 -0.00028 -0.00028 2.04844 R18 2.05223 0.00004 0.00000 -0.00024 -0.00024 2.05199 R19 4.45424 -0.00087 0.00000 0.02526 0.02526 4.47949 R20 4.67744 -0.00004 0.00000 0.00971 0.00972 4.68716 R21 2.69518 -0.00017 0.00000 -0.00116 -0.00116 2.69403 R22 2.69202 -0.00020 0.00000 -0.00142 -0.00142 2.69060 A1 2.11867 0.00001 0.00000 0.00047 0.00047 2.11914 A2 2.04482 -0.00001 0.00000 -0.00037 -0.00037 2.04445 A3 2.11956 0.00000 0.00000 -0.00009 -0.00009 2.11947 A4 2.05954 0.00009 0.00000 -0.00054 -0.00054 2.05900 A5 2.11943 -0.00002 0.00000 -0.00111 -0.00110 2.11832 A6 2.08889 -0.00007 0.00000 0.00275 0.00272 2.09161 A7 2.05946 0.00009 0.00000 -0.00047 -0.00047 2.05899 A8 2.08903 -0.00008 0.00000 0.00262 0.00259 2.09162 A9 2.11938 -0.00002 0.00000 -0.00107 -0.00106 2.11832 A10 2.11868 0.00001 0.00000 0.00046 0.00046 2.11914 A11 2.04480 -0.00001 0.00000 -0.00036 -0.00036 2.04444 A12 2.11956 0.00000 0.00000 -0.00009 -0.00009 2.11947 A13 2.10472 -0.00010 0.00000 0.00005 0.00005 2.10477 A14 2.12264 0.00005 0.00000 0.00012 0.00012 2.12276 A15 2.05581 0.00005 0.00000 -0.00016 -0.00016 2.05564 A16 2.10471 -0.00010 0.00000 0.00007 0.00007 2.10477 A17 2.12265 0.00005 0.00000 0.00010 0.00010 2.12276 A18 2.05581 0.00005 0.00000 -0.00017 -0.00017 2.05564 A19 2.16648 -0.00021 0.00000 0.00051 0.00048 2.16696 A20 2.11420 -0.00002 0.00000 0.00119 0.00120 2.11540 A21 1.59956 -0.00021 0.00000 -0.00616 -0.00615 1.59341 A22 1.94995 0.00012 0.00000 0.00113 0.00112 1.95106 A23 1.97379 0.00016 0.00000 0.00494 0.00494 1.97873 A24 2.11429 -0.00003 0.00000 0.00110 0.00111 2.11540 A25 2.16661 -0.00022 0.00000 0.00041 0.00038 2.16700 A26 1.59934 -0.00021 0.00000 -0.00604 -0.00603 1.59331 A27 1.94995 0.00013 0.00000 0.00113 0.00112 1.95107 A28 1.97342 0.00017 0.00000 0.00551 0.00551 1.97892 A29 1.28301 0.00040 0.00000 -0.00485 -0.00487 1.27814 A30 1.19091 0.00018 0.00000 -0.00517 -0.00516 1.18575 A31 1.87517 -0.00015 0.00000 -0.00741 -0.00743 1.86774 A32 1.98051 0.00001 0.00000 0.00263 0.00264 1.98314 A33 1.19087 0.00019 0.00000 -0.00516 -0.00515 1.18571 A34 0.91619 0.00003 0.00000 -0.00455 -0.00452 0.91167 A35 1.47904 -0.00010 0.00000 -0.00702 -0.00703 1.47201 A36 2.43054 0.00005 0.00000 0.00118 0.00118 2.43172 A37 1.87522 -0.00014 0.00000 -0.00744 -0.00746 1.86776 A38 1.97957 0.00002 0.00000 0.00392 0.00392 1.98350 A39 1.47910 -0.00010 0.00000 -0.00705 -0.00706 1.47204 A40 2.42953 0.00006 0.00000 0.00253 0.00253 2.43206 A41 2.23844 0.00003 0.00000 0.00698 0.00698 2.24542 D1 -0.02579 -0.00001 0.00000 0.00047 0.00047 -0.02531 D2 -2.97945 0.00001 0.00000 -0.00649 -0.00648 -2.98593 D3 3.13351 -0.00002 0.00000 -0.00015 -0.00015 3.13336 D4 0.17985 0.00000 0.00000 -0.00711 -0.00710 0.17275 D5 0.02664 0.00000 0.00000 -0.00070 -0.00070 0.02594 D6 -3.12008 -0.00001 0.00000 -0.00068 -0.00068 -3.12075 D7 -3.13342 0.00001 0.00000 -0.00006 -0.00006 -3.13347 D8 0.00305 0.00000 0.00000 -0.00003 -0.00003 0.00302 D9 -0.00027 0.00000 0.00000 0.00033 0.00033 0.00005 D10 -2.95741 0.00002 0.00000 -0.00603 -0.00604 -2.96345 D11 2.95679 -0.00001 0.00000 0.00674 0.00675 2.96354 D12 -0.00035 0.00000 0.00000 0.00039 0.00039 0.00004 D13 -2.67387 0.00036 0.00000 -0.01219 -0.01219 -2.68606 D14 0.09638 0.00000 0.00000 -0.00229 -0.00229 0.09409 D15 2.16299 0.00004 0.00000 -0.00015 -0.00015 2.16284 D16 0.65875 0.00036 0.00000 -0.01891 -0.01892 0.63984 D17 -2.85418 0.00000 0.00000 -0.00901 -0.00902 -2.86320 D18 -0.78757 0.00004 0.00000 -0.00687 -0.00688 -0.79445 D19 0.02616 0.00000 0.00000 -0.00092 -0.00092 0.02524 D20 -3.13316 0.00001 0.00000 -0.00028 -0.00028 -3.13344 D21 2.97992 -0.00002 0.00000 0.00596 0.00595 2.98587 D22 -0.17939 -0.00001 0.00000 0.00660 0.00659 -0.17280 D23 2.85394 0.00001 0.00000 0.00925 0.00925 2.86319 D24 -0.65823 -0.00037 0.00000 0.01854 0.01855 -0.63968 D25 0.78791 -0.00005 0.00000 0.00635 0.00636 0.79427 D26 -0.09670 0.00001 0.00000 0.00259 0.00259 -0.09411 D27 2.67432 -0.00037 0.00000 0.01188 0.01188 2.68620 D28 -2.16273 -0.00004 0.00000 -0.00031 -0.00031 -2.16303 D29 -0.02665 0.00000 0.00000 0.00071 0.00071 -0.02593 D30 3.12006 0.00001 0.00000 0.00070 0.00070 3.12076 D31 3.13343 -0.00001 0.00000 0.00005 0.00005 3.13348 D32 -0.00305 0.00000 0.00000 0.00004 0.00004 -0.00301 D33 -0.00009 0.00000 0.00000 0.00011 0.00011 0.00002 D34 -3.13676 0.00001 0.00000 0.00008 0.00008 -3.13667 D35 3.13658 -0.00001 0.00000 0.00012 0.00012 3.13670 D36 -0.00008 0.00000 0.00000 0.00010 0.00010 0.00001 D37 0.87647 0.00018 0.00000 0.00392 0.00391 0.88038 D38 1.34418 0.00012 0.00000 0.00311 0.00311 1.34729 D39 2.68415 0.00016 0.00000 -0.00359 -0.00356 2.68059 D40 -1.02364 0.00001 0.00000 0.00177 0.00177 -1.02187 D41 3.05936 0.00009 0.00000 0.00360 0.00358 3.06294 D42 -2.75611 0.00003 0.00000 0.00279 0.00277 -2.75334 D43 -1.41614 0.00007 0.00000 -0.00391 -0.00390 -1.42004 D44 1.15926 -0.00007 0.00000 0.00144 0.00143 1.16069 D45 -0.87654 -0.00017 0.00000 -0.00384 -0.00383 -0.88037 D46 -1.34429 -0.00012 0.00000 -0.00301 -0.00301 -1.34730 D47 -2.68416 -0.00015 0.00000 0.00364 0.00361 -2.68055 D48 1.02474 -0.00003 0.00000 -0.00331 -0.00331 1.02143 D49 -3.05929 -0.00009 0.00000 -0.00367 -0.00365 -3.06294 D50 2.75615 -0.00003 0.00000 -0.00285 -0.00283 2.75331 D51 1.41628 -0.00006 0.00000 0.00380 0.00378 1.42006 D52 -1.15800 0.00006 0.00000 -0.00314 -0.00314 -1.16114 Item Value Threshold Converged? Maximum Force 0.001458 0.000450 NO RMS Force 0.000271 0.000300 YES Maximum Displacement 0.023740 0.001800 NO RMS Displacement 0.005002 0.001200 NO Predicted change in Energy= 3.463536D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.915440 0.798854 -0.000938 2 6 0 0.227689 0.110774 -0.587260 3 6 0 0.225947 -1.349244 -0.579447 4 6 0 -0.918851 -2.028276 0.014135 5 6 0 -1.967619 -1.334737 0.518862 6 6 0 -1.965868 0.113267 0.511150 7 1 0 -0.896400 1.888568 -0.006935 8 1 0 -0.902449 -3.118034 0.019739 9 1 0 -2.833704 -1.839222 0.946033 10 1 0 -2.830719 0.624368 0.932925 11 6 0 1.367877 0.791269 -0.940942 12 1 0 2.058324 0.464431 -1.712683 13 1 0 1.485592 1.845064 -0.715805 14 6 0 1.364494 -2.036211 -0.925761 15 1 0 1.479679 -3.087813 -0.689347 16 1 0 2.055832 -1.719275 -1.700815 17 16 0 2.696811 -0.616511 0.426421 18 8 0 4.009108 -0.621002 -0.130572 19 8 0 2.312629 -0.608243 1.797386 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.457385 0.000000 3 C 2.500352 1.460040 0.000000 4 C 2.827172 2.500353 1.457390 0.000000 5 C 2.435053 2.851734 2.453207 1.354865 0.000000 6 C 1.354867 2.453203 2.851736 2.435052 1.448026 7 H 1.089897 2.181950 3.474314 3.916965 3.437101 8 H 3.916964 3.474314 2.181952 1.089896 2.136320 9 H 3.396460 3.940254 3.453785 2.137952 1.089534 10 H 2.137952 3.453781 3.940256 3.396459 2.180477 11 C 2.469251 1.374116 2.452852 3.753816 4.216215 12 H 3.447489 2.177814 2.816248 4.249596 4.942168 13 H 2.714875 2.146301 3.436409 4.617026 4.853886 14 C 3.753797 2.452846 1.374099 2.469238 3.698917 15 H 4.616999 3.436401 2.146286 2.714858 4.051778 16 H 4.249590 2.816237 2.177813 3.447503 4.611182 17 S 3.903108 2.766416 2.766557 3.903341 4.720308 18 O 5.126789 3.878555 3.878677 5.127001 6.054126 19 O 3.954025 3.248153 3.248486 3.954610 4.525809 6 7 8 9 10 6 C 0.000000 7 H 2.136321 0.000000 8 H 3.437100 5.006677 0.000000 9 H 2.180476 4.307867 2.494620 0.000000 10 H 1.089534 2.494620 4.307866 2.463627 0.000000 11 C 3.698935 2.683912 4.621682 5.304097 4.600809 12 H 4.611169 3.697044 4.959992 6.025573 5.561255 13 H 4.051805 2.485614 5.556628 5.915403 4.779011 14 C 4.216194 4.621664 2.683904 4.600792 5.304075 15 H 4.853854 5.556600 2.485608 4.778987 5.915368 16 H 4.942173 4.959983 3.697061 5.561273 6.025581 17 S 4.720205 4.401634 4.402009 5.687848 5.687698 18 O 6.054032 5.511554 5.511910 7.033293 7.033150 19 O 4.525541 4.448315 4.449248 5.359558 5.359165 11 12 13 14 15 11 C 0.000000 12 H 1.085875 0.000000 13 H 1.083987 1.796645 0.000000 14 C 2.827523 2.711800 3.888836 0.000000 15 H 3.888840 3.741722 4.932951 1.083985 0.000000 16 H 2.711738 2.183740 3.741649 1.085866 1.796639 17 S 2.370146 2.480295 2.971714 2.370446 2.972151 18 O 3.102790 2.736201 3.576606 3.103083 3.577065 19 O 3.217084 3.679115 3.608162 3.217699 3.609144 16 17 18 19 16 H 0.000000 17 S 2.480337 0.000000 18 O 2.736266 1.425617 0.000000 19 O 3.679368 1.423802 2.568117 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.801464 -1.413609 -0.058997 2 6 0 0.655936 -0.729730 -0.645550 3 6 0 0.656087 0.730310 -0.645071 4 6 0 1.801795 1.413563 -0.058126 5 6 0 2.852741 0.723712 0.447125 6 6 0 2.852568 -0.724314 0.446688 7 1 0 1.783612 -2.503360 -0.059470 8 1 0 1.784205 2.503317 -0.057948 9 1 0 3.719463 1.231281 0.869321 10 1 0 3.719163 -1.232345 0.868590 11 6 0 -0.484488 -1.413237 -0.992603 12 1 0 -1.177459 -1.091033 -1.764031 13 1 0 -0.600407 -2.466015 -0.761849 14 6 0 -0.484186 1.414287 -0.991628 15 1 0 -0.599868 2.466936 -0.760173 16 1 0 -1.177345 1.092707 -1.763133 17 16 0 -1.811134 -0.000055 0.371405 18 8 0 -3.124993 0.000206 -0.181911 19 8 0 -1.423098 -0.001018 1.741309 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0035120 0.7009825 0.6546213 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 337.6848111068 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: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 3\cheletropic\TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000525 0.000399 0.000047 Ang= -0.08 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) = 0.400050845843E-02 A.U. after 16 cycles NFock= 15 Conv=0.24D-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 -0.000094197 0.000009895 0.000079140 2 6 0.000255039 0.000211180 -0.000109448 3 6 0.000252246 -0.000209070 -0.000104417 4 6 -0.000094302 -0.000008888 0.000080219 5 6 0.000047284 -0.000105775 -0.000017358 6 6 0.000047875 0.000105371 -0.000018372 7 1 -0.000000917 0.000001757 -0.000001822 8 1 -0.000000907 -0.000001731 -0.000001723 9 1 -0.000002888 -0.000001142 -0.000001562 10 1 -0.000002916 0.000001178 -0.000001500 11 6 -0.000419308 0.000012213 -0.000144996 12 1 0.000046705 -0.000018506 0.000067478 13 1 0.000014951 -0.000010054 0.000011191 14 6 -0.000416523 -0.000015221 -0.000144034 15 1 0.000016625 0.000010643 0.000012112 16 1 0.000048344 0.000019626 0.000067033 17 16 0.000291665 0.000004359 0.000196885 18 8 0.000038799 -0.000001900 0.000002932 19 8 -0.000027575 -0.000003936 0.000028242 ------------------------------------------------------------------- Cartesian Forces: Max 0.000419308 RMS 0.000120793 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000230244 RMS 0.000049119 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 --- -0.04082 0.00516 0.00589 0.00699 0.00828 Eigenvalues --- 0.00862 0.01055 0.01372 0.01585 0.01605 Eigenvalues --- 0.01734 0.01964 0.02119 0.02226 0.02303 Eigenvalues --- 0.02550 0.02864 0.03020 0.03198 0.03503 Eigenvalues --- 0.03599 0.04346 0.06513 0.07896 0.10218 Eigenvalues --- 0.10355 0.10915 0.11042 0.11054 0.11449 Eigenvalues --- 0.14749 0.14847 0.15957 0.22833 0.23462 Eigenvalues --- 0.25895 0.26181 0.26978 0.27099 0.27500 Eigenvalues --- 0.27975 0.30224 0.36585 0.38636 0.42300 Eigenvalues --- 0.49938 0.52551 0.57373 0.61348 0.64424 Eigenvalues --- 0.70793 Eigenvectors required to have negative eigenvalues: R19 R15 D16 D24 D13 1 -0.52579 -0.52513 0.29773 -0.29758 0.24566 D27 R16 R20 A29 R5 1 -0.24554 -0.11088 -0.11074 0.11002 0.09148 RFO step: Lambda0=3.383755400D-06 Lambda=-1.02515096D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00087492 RMS(Int)= 0.00000082 Iteration 2 RMS(Cart)= 0.00000084 RMS(Int)= 0.00000033 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75406 0.00007 0.00000 -0.00015 -0.00015 2.75391 R2 2.56033 -0.00005 0.00000 0.00008 0.00008 2.56041 R3 2.05961 0.00000 0.00000 -0.00001 -0.00001 2.05960 R4 2.75908 0.00014 0.00000 -0.00036 -0.00036 2.75871 R5 2.59670 -0.00023 0.00000 0.00032 0.00032 2.59702 R6 2.75407 0.00007 0.00000 -0.00015 -0.00015 2.75391 R7 2.59667 -0.00023 0.00000 0.00034 0.00034 2.59701 R8 2.56032 -0.00005 0.00000 0.00008 0.00008 2.56041 R9 2.05961 0.00000 0.00000 -0.00001 -0.00001 2.05960 R10 2.73637 0.00009 0.00000 -0.00008 -0.00008 2.73629 R11 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R12 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R13 2.05201 0.00000 0.00000 0.00003 0.00003 2.05204 R14 2.04844 -0.00001 0.00000 0.00003 0.00003 2.04847 R15 4.47893 0.00019 0.00000 -0.00395 -0.00395 4.47497 R16 4.68708 0.00000 0.00000 -0.00177 -0.00177 4.68531 R17 2.04844 -0.00001 0.00000 0.00003 0.00003 2.04847 R18 2.05199 0.00000 0.00000 0.00004 0.00004 2.05203 R19 4.47949 0.00019 0.00000 -0.00447 -0.00447 4.47502 R20 4.68716 0.00000 0.00000 -0.00184 -0.00184 4.68532 R21 2.69403 0.00003 0.00000 0.00018 0.00018 2.69420 R22 2.69060 0.00003 0.00000 0.00024 0.00024 2.69084 A1 2.11914 0.00000 0.00000 -0.00009 -0.00009 2.11905 A2 2.04445 0.00000 0.00000 0.00008 0.00008 2.04452 A3 2.11947 0.00000 0.00000 0.00001 0.00001 2.11949 A4 2.05900 -0.00002 0.00000 0.00010 0.00010 2.05909 A5 2.11832 0.00001 0.00000 0.00018 0.00018 2.11851 A6 2.09161 0.00001 0.00000 -0.00045 -0.00045 2.09116 A7 2.05899 -0.00002 0.00000 0.00010 0.00010 2.05909 A8 2.09162 0.00001 0.00000 -0.00045 -0.00045 2.09117 A9 2.11832 0.00001 0.00000 0.00019 0.00019 2.11851 A10 2.11914 0.00000 0.00000 -0.00009 -0.00009 2.11905 A11 2.04444 0.00000 0.00000 0.00008 0.00008 2.04452 A12 2.11947 0.00000 0.00000 0.00001 0.00001 2.11949 A13 2.10477 0.00002 0.00000 -0.00001 -0.00001 2.10477 A14 2.12276 -0.00001 0.00000 -0.00003 -0.00003 2.12273 A15 2.05564 -0.00001 0.00000 0.00004 0.00004 2.05568 A16 2.10477 0.00002 0.00000 -0.00001 -0.00001 2.10477 A17 2.12276 -0.00001 0.00000 -0.00003 -0.00003 2.12273 A18 2.05564 -0.00001 0.00000 0.00004 0.00004 2.05568 A19 2.16696 0.00005 0.00000 -0.00006 -0.00006 2.16689 A20 2.11540 0.00000 0.00000 -0.00019 -0.00019 2.11521 A21 1.59341 0.00005 0.00000 0.00097 0.00097 1.59438 A22 1.95106 -0.00002 0.00000 -0.00014 -0.00014 1.95092 A23 1.97873 -0.00003 0.00000 -0.00080 -0.00080 1.97793 A24 2.11540 0.00000 0.00000 -0.00019 -0.00019 2.11522 A25 2.16700 0.00004 0.00000 -0.00009 -0.00009 2.16690 A26 1.59331 0.00005 0.00000 0.00105 0.00105 1.59436 A27 1.95107 -0.00002 0.00000 -0.00015 -0.00015 1.95092 A28 1.97892 -0.00003 0.00000 -0.00099 -0.00099 1.97793 A29 1.27814 -0.00007 0.00000 0.00083 0.00083 1.27897 A30 1.18575 -0.00003 0.00000 0.00084 0.00084 1.18659 A31 1.86774 0.00003 0.00000 0.00163 0.00163 1.86937 A32 1.98314 -0.00001 0.00000 -0.00071 -0.00071 1.98243 A33 1.18571 -0.00003 0.00000 0.00087 0.00087 1.18659 A34 0.91167 0.00000 0.00000 0.00073 0.00073 0.91241 A35 1.47201 0.00002 0.00000 0.00161 0.00161 1.47363 A36 2.43172 -0.00001 0.00000 -0.00045 -0.00045 2.43126 A37 1.86776 0.00003 0.00000 0.00161 0.00161 1.86937 A38 1.98350 -0.00001 0.00000 -0.00109 -0.00109 1.98240 A39 1.47204 0.00002 0.00000 0.00159 0.00159 1.47362 A40 2.43206 -0.00002 0.00000 -0.00083 -0.00083 2.43123 A41 2.24542 0.00000 0.00000 -0.00118 -0.00118 2.24424 D1 -0.02531 0.00000 0.00000 -0.00003 -0.00003 -0.02534 D2 -2.98593 0.00000 0.00000 0.00105 0.00105 -2.98488 D3 3.13336 0.00000 0.00000 0.00004 0.00004 3.13340 D4 0.17275 0.00000 0.00000 0.00112 0.00112 0.17387 D5 0.02594 0.00000 0.00000 0.00006 0.00006 0.02600 D6 -3.12075 0.00000 0.00000 0.00007 0.00007 -3.12068 D7 -3.13347 0.00000 0.00000 -0.00001 -0.00001 -3.13348 D8 0.00302 0.00000 0.00000 0.00000 0.00000 0.00302 D9 0.00005 0.00000 0.00000 -0.00006 -0.00006 0.00000 D10 -2.96345 0.00000 0.00000 0.00095 0.00095 -2.96250 D11 2.96354 0.00000 0.00000 -0.00105 -0.00105 2.96249 D12 0.00004 0.00000 0.00000 -0.00004 -0.00004 -0.00001 D13 -2.68606 -0.00008 0.00000 0.00192 0.00192 -2.68414 D14 0.09409 0.00000 0.00000 0.00051 0.00051 0.09460 D15 2.16284 0.00000 0.00000 0.00015 0.00015 2.16299 D16 0.63984 -0.00008 0.00000 0.00296 0.00296 0.64280 D17 -2.86320 0.00000 0.00000 0.00155 0.00155 -2.86165 D18 -0.79445 0.00000 0.00000 0.00119 0.00119 -0.79326 D19 0.02524 0.00000 0.00000 0.00011 0.00011 0.02535 D20 -3.13344 0.00000 0.00000 0.00004 0.00004 -3.13340 D21 2.98587 0.00000 0.00000 -0.00099 -0.00099 2.98489 D22 -0.17280 0.00000 0.00000 -0.00106 -0.00106 -0.17386 D23 2.86319 0.00000 0.00000 -0.00156 -0.00156 2.86164 D24 -0.63968 0.00008 0.00000 -0.00309 -0.00309 -0.64277 D25 0.79427 0.00001 0.00000 -0.00102 -0.00102 0.79326 D26 -0.09411 -0.00001 0.00000 -0.00050 -0.00050 -0.09461 D27 2.68620 0.00008 0.00000 -0.00204 -0.00204 2.68416 D28 -2.16303 0.00000 0.00000 0.00004 0.00004 -2.16299 D29 -0.02593 0.00000 0.00000 -0.00007 -0.00007 -0.02600 D30 3.12076 0.00000 0.00000 -0.00008 -0.00008 3.12068 D31 3.13348 0.00000 0.00000 0.00000 0.00000 3.13348 D32 -0.00301 0.00000 0.00000 -0.00001 -0.00001 -0.00302 D33 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D34 -3.13667 0.00000 0.00000 -0.00002 -0.00002 -3.13669 D35 3.13670 0.00000 0.00000 -0.00001 -0.00001 3.13669 D36 0.00001 0.00000 0.00000 -0.00002 -0.00002 0.00000 D37 0.88038 -0.00003 0.00000 -0.00063 -0.00063 0.87975 D38 1.34729 -0.00002 0.00000 -0.00048 -0.00048 1.34681 D39 2.68059 -0.00003 0.00000 0.00090 0.00090 2.68149 D40 -1.02187 0.00000 0.00000 0.00016 0.00016 -1.02171 D41 3.06294 -0.00002 0.00000 -0.00059 -0.00059 3.06235 D42 -2.75334 -0.00001 0.00000 -0.00043 -0.00043 -2.75377 D43 -1.42004 -0.00001 0.00000 0.00095 0.00095 -1.41909 D44 1.16069 0.00002 0.00000 0.00021 0.00021 1.16089 D45 -0.88037 0.00003 0.00000 0.00062 0.00062 -0.87975 D46 -1.34730 0.00002 0.00000 0.00049 0.00049 -1.34681 D47 -2.68055 0.00003 0.00000 -0.00095 -0.00095 -2.68150 D48 1.02143 0.00000 0.00000 0.00032 0.00032 1.02175 D49 -3.06294 0.00002 0.00000 0.00059 0.00059 -3.06235 D50 2.75331 0.00001 0.00000 0.00046 0.00046 2.75377 D51 1.42006 0.00001 0.00000 -0.00098 -0.00098 1.41909 D52 -1.16114 -0.00001 0.00000 0.00029 0.00029 -1.16085 Item Value Threshold Converged? Maximum Force 0.000230 0.000450 YES RMS Force 0.000049 0.000300 YES Maximum Displacement 0.003941 0.001800 NO RMS Displacement 0.000875 0.001200 YES Predicted change in Energy= 1.179440D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.915626 0.798884 -0.001119 2 6 0 0.227353 0.110731 -0.587452 3 6 0 0.225658 -1.349095 -0.579590 4 6 0 -0.918911 -2.028232 0.014114 5 6 0 -1.967723 -1.334696 0.518873 6 6 0 -1.966042 0.113267 0.511071 7 1 0 -0.896620 1.888593 -0.007203 8 1 0 -0.902437 -3.117984 0.019773 9 1 0 -2.833748 -1.839230 0.946108 10 1 0 -2.830887 0.624387 0.932832 11 6 0 1.368268 0.790806 -0.940249 12 1 0 2.057881 0.464883 -1.713144 13 1 0 1.486597 1.844274 -0.713824 14 6 0 1.364976 -2.035585 -0.925031 15 1 0 1.480863 -3.086822 -0.687262 16 1 0 2.055349 -1.719610 -1.701370 17 16 0 2.696482 -0.616610 0.424560 18 8 0 4.009719 -0.621128 -0.130455 19 8 0 2.311780 -0.608806 1.795515 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.457307 0.000000 3 C 2.500195 1.459849 0.000000 4 C 2.827159 2.500194 1.457308 0.000000 5 C 2.435049 2.851592 2.453110 1.354910 0.000000 6 C 1.354910 2.453108 2.851594 2.435050 1.447985 7 H 1.089892 2.181925 3.474156 3.916947 3.437094 8 H 3.916947 3.474155 2.181926 1.089892 2.136365 9 H 3.396481 3.940115 3.453687 2.137975 1.089534 10 H 2.137975 3.453685 3.940116 3.396481 2.180463 11 C 2.469454 1.374283 2.452511 3.753528 4.216116 12 H 3.447366 2.177943 2.816471 4.249745 4.942254 13 H 2.715044 2.146354 3.435927 4.616565 4.853630 14 C 3.753529 2.452513 1.374280 2.469451 3.699053 15 H 4.616564 3.435927 2.146352 2.715042 4.051846 16 H 4.249748 2.816475 2.177945 3.447369 4.611155 17 S 3.902839 2.765826 2.765832 3.902847 4.720101 18 O 5.127591 3.879530 3.879534 5.127596 6.054802 19 O 3.952927 3.246707 3.246699 3.952913 4.524475 6 7 8 9 10 6 C 0.000000 7 H 2.136365 0.000000 8 H 3.437094 5.006654 0.000000 9 H 2.180463 4.307893 2.494649 0.000000 10 H 1.089534 2.494649 4.307893 2.463654 0.000000 11 C 3.699055 2.684293 4.621297 5.303996 4.600982 12 H 4.611152 3.696791 4.960184 6.025662 5.561177 13 H 4.051848 2.486162 5.556047 5.915147 4.779150 14 C 4.216116 4.621299 2.684289 4.600979 5.303996 15 H 4.853630 5.556047 2.486159 4.779148 5.915147 16 H 4.942258 4.960187 3.696793 5.561180 6.025665 17 S 4.720099 4.401459 4.401471 5.687729 5.687726 18 O 6.054800 5.512354 5.512362 7.033905 7.033902 19 O 4.524483 4.447541 4.447519 5.358348 5.358359 11 12 13 14 15 11 C 0.000000 12 H 1.085891 0.000000 13 H 1.084005 1.796587 0.000000 14 C 2.826434 2.711749 3.887507 0.000000 15 H 3.887503 3.741657 4.931172 1.084004 0.000000 16 H 2.711748 2.184527 3.741657 1.085889 1.796585 17 S 2.368054 2.479358 2.969123 2.368079 2.969146 18 O 3.102674 2.737516 3.575566 3.102693 3.575584 19 O 3.214582 3.678038 3.604901 3.214578 3.604881 16 17 18 19 16 H 0.000000 17 S 2.479363 0.000000 18 O 2.737517 1.425712 0.000000 19 O 3.678022 1.423929 2.567589 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.801644 -1.413582 -0.058774 2 6 0 0.656045 -0.729926 -0.645256 3 6 0 0.656047 0.729922 -0.645262 4 6 0 1.801648 1.413578 -0.058781 5 6 0 2.852835 0.723990 0.446449 6 6 0 2.852833 -0.723995 0.446452 7 1 0 1.783902 -2.503329 -0.058929 8 1 0 1.783909 2.503325 -0.058941 9 1 0 3.719584 1.231825 0.868271 10 1 0 3.719582 -1.231830 0.868275 11 6 0 -0.485155 -1.413216 -0.990842 12 1 0 -1.177543 -1.092265 -1.763337 13 1 0 -0.601543 -2.465585 -0.758378 14 6 0 -0.485144 1.413217 -0.990860 15 1 0 -0.601531 2.465586 -0.758398 16 1 0 -1.177545 1.092262 -1.763338 17 16 0 -1.810792 -0.000006 0.370482 18 8 0 -3.125746 -0.000004 -0.180471 19 8 0 -1.421836 0.000027 1.740259 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0052602 0.7011177 0.6546352 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 337.7113113559 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: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 3\cheletropic\TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000205 -0.000089 -0.000024 Ang= 0.03 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) = 0.400173610774E-02 A.U. after 14 cycles NFock= 13 Conv=0.91D-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 -0.000003517 0.000000685 0.000003424 2 6 0.000010168 0.000008106 -0.000004400 3 6 0.000008093 -0.000007598 -0.000003816 4 6 -0.000003376 -0.000000588 0.000003130 5 6 0.000001567 -0.000003959 -0.000000512 6 6 0.000001697 0.000003976 -0.000000594 7 1 -0.000000070 0.000000077 -0.000000143 8 1 -0.000000071 -0.000000090 -0.000000114 9 1 -0.000000115 -0.000000048 -0.000000058 10 1 -0.000000134 0.000000053 -0.000000070 11 6 -0.000015750 0.000000594 -0.000007129 12 1 0.000001548 -0.000000326 0.000002845 13 1 0.000000965 -0.000000819 0.000000923 14 6 -0.000013250 -0.000000515 -0.000006238 15 1 0.000000687 0.000000330 0.000000583 16 1 0.000001293 0.000000447 0.000002295 17 16 0.000008934 -0.000001050 0.000008281 18 8 0.000001485 0.000000243 -0.000000197 19 8 -0.000000154 0.000000484 0.000001791 ------------------------------------------------------------------- Cartesian Forces: Max 0.000015750 RMS 0.000004393 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000008748 RMS 0.000001793 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 --- -0.03888 0.00515 0.00589 0.00694 0.00829 Eigenvalues --- 0.00861 0.01055 0.01372 0.01504 0.01604 Eigenvalues --- 0.01735 0.01964 0.02141 0.02226 0.02304 Eigenvalues --- 0.02550 0.02864 0.03023 0.03207 0.03503 Eigenvalues --- 0.03595 0.04325 0.06511 0.07895 0.10234 Eigenvalues --- 0.10355 0.10915 0.11042 0.11055 0.11449 Eigenvalues --- 0.14749 0.14848 0.15957 0.22833 0.23464 Eigenvalues --- 0.25896 0.26181 0.26981 0.27099 0.27500 Eigenvalues --- 0.27975 0.30228 0.36626 0.38636 0.42300 Eigenvalues --- 0.49938 0.52552 0.57372 0.61380 0.64424 Eigenvalues --- 0.70793 Eigenvectors required to have negative eigenvalues: R15 R19 D16 D24 D13 1 0.52723 0.52553 -0.29651 0.29549 -0.24160 D27 R16 R20 A29 R5 1 0.24083 0.11756 0.11659 -0.10936 -0.08940 RFO step: Lambda0=4.651885592D-09 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00003339 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75391 0.00000 0.00000 0.00000 0.00000 2.75391 R2 2.56041 0.00000 0.00000 0.00000 0.00000 2.56041 R3 2.05960 0.00000 0.00000 0.00000 0.00000 2.05960 R4 2.75871 0.00001 0.00000 -0.00001 -0.00001 2.75870 R5 2.59702 -0.00001 0.00000 0.00001 0.00001 2.59703 R6 2.75391 0.00000 0.00000 -0.00001 -0.00001 2.75391 R7 2.59701 -0.00001 0.00000 0.00002 0.00002 2.59703 R8 2.56041 0.00000 0.00000 0.00000 0.00000 2.56041 R9 2.05960 0.00000 0.00000 0.00000 0.00000 2.05960 R10 2.73629 0.00000 0.00000 0.00000 0.00000 2.73629 R11 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R12 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R13 2.05204 0.00000 0.00000 0.00000 0.00000 2.05203 R14 2.04847 0.00000 0.00000 0.00000 0.00000 2.04847 R15 4.47497 0.00001 0.00000 -0.00014 -0.00014 4.47483 R16 4.68531 0.00000 0.00000 -0.00004 -0.00004 4.68527 R17 2.04847 0.00000 0.00000 0.00000 0.00000 2.04847 R18 2.05203 0.00000 0.00000 0.00000 0.00000 2.05203 R19 4.47502 0.00001 0.00000 -0.00018 -0.00018 4.47484 R20 4.68532 0.00000 0.00000 -0.00005 -0.00005 4.68527 R21 2.69420 0.00000 0.00000 0.00001 0.00001 2.69421 R22 2.69084 0.00000 0.00000 0.00001 0.00001 2.69085 A1 2.11905 0.00000 0.00000 0.00000 0.00000 2.11904 A2 2.04452 0.00000 0.00000 0.00000 0.00000 2.04453 A3 2.11949 0.00000 0.00000 0.00000 0.00000 2.11949 A4 2.05909 0.00000 0.00000 0.00000 0.00000 2.05910 A5 2.11851 0.00000 0.00000 0.00001 0.00001 2.11851 A6 2.09116 0.00000 0.00000 -0.00002 -0.00002 2.09115 A7 2.05909 0.00000 0.00000 0.00001 0.00001 2.05910 A8 2.09117 0.00000 0.00000 -0.00002 -0.00002 2.09115 A9 2.11851 0.00000 0.00000 0.00001 0.00001 2.11851 A10 2.11905 0.00000 0.00000 0.00000 0.00000 2.11904 A11 2.04452 0.00000 0.00000 0.00000 0.00000 2.04453 A12 2.11949 0.00000 0.00000 0.00000 0.00000 2.11949 A13 2.10477 0.00000 0.00000 0.00000 0.00000 2.10477 A14 2.12273 0.00000 0.00000 0.00000 0.00000 2.12273 A15 2.05568 0.00000 0.00000 0.00000 0.00000 2.05568 A16 2.10477 0.00000 0.00000 0.00000 0.00000 2.10477 A17 2.12273 0.00000 0.00000 0.00000 0.00000 2.12273 A18 2.05568 0.00000 0.00000 0.00000 0.00000 2.05568 A19 2.16689 0.00000 0.00000 0.00000 0.00000 2.16689 A20 2.11521 0.00000 0.00000 -0.00001 -0.00001 2.11521 A21 1.59438 0.00000 0.00000 0.00003 0.00003 1.59441 A22 1.95092 0.00000 0.00000 -0.00001 -0.00001 1.95092 A23 1.97793 0.00000 0.00000 -0.00005 -0.00005 1.97788 A24 2.11522 0.00000 0.00000 -0.00001 -0.00001 2.11521 A25 2.16690 0.00000 0.00000 -0.00001 -0.00001 2.16690 A26 1.59436 0.00000 0.00000 0.00004 0.00004 1.59440 A27 1.95092 0.00000 0.00000 0.00000 0.00000 1.95092 A28 1.97793 0.00000 0.00000 -0.00005 -0.00005 1.97788 A29 1.27897 0.00000 0.00000 0.00003 0.00003 1.27900 A30 1.18659 0.00000 0.00000 0.00003 0.00003 1.18662 A31 1.86937 0.00000 0.00000 0.00003 0.00003 1.86940 A32 1.98243 0.00000 0.00000 -0.00002 -0.00002 1.98241 A33 1.18659 0.00000 0.00000 0.00003 0.00003 1.18662 A34 0.91241 0.00000 0.00000 0.00002 0.00002 0.91243 A35 1.47363 0.00000 0.00000 0.00003 0.00003 1.47365 A36 2.43126 0.00000 0.00000 -0.00001 -0.00001 2.43125 A37 1.86937 0.00000 0.00000 0.00003 0.00003 1.86940 A38 1.98240 0.00000 0.00000 0.00002 0.00002 1.98243 A39 1.47362 0.00000 0.00000 0.00003 0.00003 1.47366 A40 2.43123 0.00000 0.00000 0.00003 0.00003 2.43126 A41 2.24424 0.00000 0.00000 -0.00005 -0.00005 2.24419 D1 -0.02534 0.00000 0.00000 0.00000 0.00000 -0.02534 D2 -2.98488 0.00000 0.00000 0.00005 0.00005 -2.98483 D3 3.13340 0.00000 0.00000 0.00000 0.00000 3.13341 D4 0.17387 0.00000 0.00000 0.00005 0.00005 0.17392 D5 0.02600 0.00000 0.00000 0.00000 0.00000 0.02600 D6 -3.12068 0.00000 0.00000 0.00000 0.00000 -3.12068 D7 -3.13348 0.00000 0.00000 -0.00001 -0.00001 -3.13349 D8 0.00302 0.00000 0.00000 0.00000 0.00000 0.00302 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 -2.96250 0.00000 0.00000 0.00005 0.00005 -2.96244 D11 2.96249 0.00000 0.00000 -0.00004 -0.00004 2.96244 D12 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D13 -2.68414 0.00000 0.00000 0.00006 0.00006 -2.68408 D14 0.09460 0.00000 0.00000 0.00003 0.00003 0.09463 D15 2.16299 0.00000 0.00000 -0.00001 -0.00001 2.16297 D16 0.64280 0.00000 0.00000 0.00011 0.00011 0.64291 D17 -2.86165 0.00000 0.00000 0.00008 0.00008 -2.86157 D18 -0.79326 0.00000 0.00000 0.00004 0.00004 -0.79322 D19 0.02535 0.00000 0.00000 0.00000 0.00000 0.02534 D20 -3.13340 0.00000 0.00000 -0.00001 -0.00001 -3.13341 D21 2.98489 0.00000 0.00000 -0.00006 -0.00006 2.98483 D22 -0.17386 0.00000 0.00000 -0.00006 -0.00006 -0.17392 D23 2.86164 0.00000 0.00000 -0.00007 -0.00007 2.86157 D24 -0.64277 0.00000 0.00000 -0.00013 -0.00013 -0.64290 D25 0.79326 0.00000 0.00000 -0.00004 -0.00004 0.79322 D26 -0.09461 0.00000 0.00000 -0.00002 -0.00002 -0.09463 D27 2.68416 0.00000 0.00000 -0.00008 -0.00008 2.68408 D28 -2.16299 0.00000 0.00000 0.00002 0.00002 -2.16298 D29 -0.02600 0.00000 0.00000 0.00000 0.00000 -0.02600 D30 3.12068 0.00000 0.00000 0.00000 0.00000 3.12068 D31 3.13348 0.00000 0.00000 0.00000 0.00000 3.13349 D32 -0.00302 0.00000 0.00000 0.00000 0.00000 -0.00302 D33 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D34 -3.13669 0.00000 0.00000 0.00000 0.00000 -3.13670 D35 3.13669 0.00000 0.00000 0.00000 0.00000 3.13670 D36 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D37 0.87975 0.00000 0.00000 -0.00002 -0.00002 0.87973 D38 1.34681 0.00000 0.00000 -0.00001 -0.00001 1.34680 D39 2.68149 0.00000 0.00000 0.00002 0.00002 2.68151 D40 -1.02171 0.00000 0.00000 -0.00006 -0.00006 -1.02177 D41 3.06235 0.00000 0.00000 -0.00002 -0.00002 3.06233 D42 -2.75377 0.00000 0.00000 -0.00002 -0.00002 -2.75379 D43 -1.41909 0.00000 0.00000 0.00001 0.00001 -1.41907 D44 1.16089 0.00000 0.00000 -0.00006 -0.00006 1.16083 D45 -0.87975 0.00000 0.00000 0.00002 0.00002 -0.87973 D46 -1.34681 0.00000 0.00000 0.00001 0.00001 -1.34680 D47 -2.68150 0.00000 0.00000 -0.00001 -0.00001 -2.68151 D48 1.02175 0.00000 0.00000 0.00000 0.00000 1.02175 D49 -3.06235 0.00000 0.00000 0.00002 0.00002 -3.06233 D50 2.75377 0.00000 0.00000 0.00002 0.00002 2.75379 D51 1.41909 0.00000 0.00000 -0.00001 -0.00001 1.41908 D52 -1.16085 0.00000 0.00000 0.00001 0.00001 -1.16085 Item Value Threshold Converged? Maximum Force 0.000009 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000161 0.001800 YES RMS Displacement 0.000033 0.001200 YES Predicted change in Energy= 1.639694D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4573 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3549 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0899 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4598 -DE/DX = 0.0 ! ! R5 R(2,11) 1.3743 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4573 -DE/DX = 0.0 ! ! R7 R(3,14) 1.3743 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3549 -DE/DX = 0.0 ! ! R9 R(4,8) 1.0899 -DE/DX = 0.0 ! ! R10 R(5,6) 1.448 -DE/DX = 0.0 ! ! R11 R(5,9) 1.0895 -DE/DX = 0.0 ! ! R12 R(6,10) 1.0895 -DE/DX = 0.0 ! ! R13 R(11,12) 1.0859 -DE/DX = 0.0 ! ! R14 R(11,13) 1.084 -DE/DX = 0.0 ! ! R15 R(11,17) 2.3681 -DE/DX = 0.0 ! ! R16 R(12,17) 2.4794 -DE/DX = 0.0 ! ! R17 R(14,15) 1.084 -DE/DX = 0.0 ! ! R18 R(14,16) 1.0859 -DE/DX = 0.0 ! ! R19 R(14,17) 2.3681 -DE/DX = 0.0 ! ! R20 R(16,17) 2.4794 -DE/DX = 0.0 ! ! R21 R(17,18) 1.4257 -DE/DX = 0.0 ! ! R22 R(17,19) 1.4239 -DE/DX = 0.0 ! ! A1 A(2,1,6) 121.4123 -DE/DX = 0.0 ! ! A2 A(2,1,7) 117.1426 -DE/DX = 0.0 ! ! A3 A(6,1,7) 121.4376 -DE/DX = 0.0 ! ! A4 A(1,2,3) 117.9774 -DE/DX = 0.0 ! ! A5 A(1,2,11) 121.3816 -DE/DX = 0.0 ! ! A6 A(3,2,11) 119.8148 -DE/DX = 0.0 ! ! A7 A(2,3,4) 117.9772 -DE/DX = 0.0 ! ! A8 A(2,3,14) 119.8151 -DE/DX = 0.0 ! ! A9 A(4,3,14) 121.3814 -DE/DX = 0.0 ! ! A10 A(3,4,5) 121.4124 -DE/DX = 0.0 ! ! A11 A(3,4,8) 117.1425 -DE/DX = 0.0 ! ! A12 A(5,4,8) 121.4376 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.5942 -DE/DX = 0.0 ! ! A14 A(4,5,9) 121.6236 -DE/DX = 0.0 ! ! A15 A(6,5,9) 117.7816 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.5942 -DE/DX = 0.0 ! ! A17 A(1,6,10) 121.6236 -DE/DX = 0.0 ! ! A18 A(5,6,10) 117.7816 -DE/DX = 0.0 ! ! A19 A(2,11,12) 124.1538 -DE/DX = 0.0 ! ! A20 A(2,11,13) 121.1928 -DE/DX = 0.0 ! ! A21 A(2,11,17) 91.351 -DE/DX = 0.0 ! ! A22 A(12,11,13) 111.7796 -DE/DX = 0.0 ! ! A23 A(13,11,17) 113.3271 -DE/DX = 0.0 ! ! A24 A(3,14,15) 121.1929 -DE/DX = 0.0 ! ! A25 A(3,14,16) 124.1543 -DE/DX = 0.0 ! ! A26 A(3,14,17) 91.3503 -DE/DX = 0.0 ! ! A27 A(15,14,16) 111.7795 -DE/DX = 0.0 ! ! A28 A(15,14,17) 113.3271 -DE/DX = 0.0 ! ! A29 A(11,17,14) 73.2794 -DE/DX = 0.0 ! ! A30 A(11,17,16) 67.9868 -DE/DX = 0.0 ! ! A31 A(11,17,18) 107.1071 -DE/DX = 0.0 ! ! A32 A(11,17,19) 113.585 -DE/DX = 0.0 ! ! A33 A(12,17,14) 67.9865 -DE/DX = 0.0 ! ! A34 A(12,17,16) 52.277 -DE/DX = 0.0 ! ! A35 A(12,17,18) 84.4326 -DE/DX = 0.0 ! ! A36 A(12,17,19) 139.3011 -DE/DX = 0.0 ! ! A37 A(14,17,18) 107.1069 -DE/DX = 0.0 ! ! A38 A(14,17,19) 113.5833 -DE/DX = 0.0 ! ! A39 A(16,17,18) 84.4325 -DE/DX = 0.0 ! ! A40 A(16,17,19) 139.2993 -DE/DX = 0.0 ! ! A41 A(18,17,19) 128.5854 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -1.452 -DE/DX = 0.0 ! ! D2 D(6,1,2,11) -171.0209 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 179.5308 -DE/DX = 0.0 ! ! D4 D(7,1,2,11) 9.9618 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 1.4898 -DE/DX = 0.0 ! ! D6 D(2,1,6,10) -178.8019 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) -179.5352 -DE/DX = 0.0 ! ! D8 D(7,1,6,10) 0.1732 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -0.0002 -DE/DX = 0.0 ! ! D10 D(1,2,3,14) -169.7385 -DE/DX = 0.0 ! ! D11 D(11,2,3,4) 169.7379 -DE/DX = 0.0 ! ! D12 D(11,2,3,14) -0.0004 -DE/DX = 0.0 ! ! D13 D(1,2,11,12) -153.7899 -DE/DX = 0.0 ! ! D14 D(1,2,11,13) 5.4202 -DE/DX = 0.0 ! ! D15 D(1,2,11,17) 123.9301 -DE/DX = 0.0 ! ! D16 D(3,2,11,12) 36.8296 -DE/DX = 0.0 ! ! D17 D(3,2,11,13) -163.9603 -DE/DX = 0.0 ! ! D18 D(3,2,11,17) -45.4504 -DE/DX = 0.0 ! ! D19 D(2,3,4,5) 1.4522 -DE/DX = 0.0 ! ! D20 D(2,3,4,8) -179.5306 -DE/DX = 0.0 ! ! D21 D(14,3,4,5) 171.0214 -DE/DX = 0.0 ! ! D22 D(14,3,4,8) -9.9614 -DE/DX = 0.0 ! ! D23 D(2,3,14,15) 163.9597 -DE/DX = 0.0 ! ! D24 D(2,3,14,16) -36.8281 -DE/DX = 0.0 ! ! D25 D(2,3,14,17) 45.4503 -DE/DX = 0.0 ! ! D26 D(4,3,14,15) -5.421 -DE/DX = 0.0 ! ! D27 D(4,3,14,16) 153.7912 -DE/DX = 0.0 ! ! D28 D(4,3,14,17) -123.9304 -DE/DX = 0.0 ! ! D29 D(3,4,5,6) -1.4898 -DE/DX = 0.0 ! ! D30 D(3,4,5,9) 178.8019 -DE/DX = 0.0 ! ! D31 D(8,4,5,6) 179.5352 -DE/DX = 0.0 ! ! D32 D(8,4,5,9) -0.1731 -DE/DX = 0.0 ! ! D33 D(4,5,6,1) -0.0001 -DE/DX = 0.0 ! ! D34 D(4,5,6,10) -179.7194 -DE/DX = 0.0 ! ! D35 D(9,5,6,1) 179.7192 -DE/DX = 0.0 ! ! D36 D(9,5,6,10) -0.0001 -DE/DX = 0.0 ! ! D37 D(2,11,17,14) 50.4058 -DE/DX = 0.0 ! ! D38 D(2,11,17,16) 77.1664 -DE/DX = 0.0 ! ! D39 D(2,11,17,18) 153.6382 -DE/DX = 0.0 ! ! D40 D(2,11,17,19) -58.5399 -DE/DX = 0.0 ! ! D41 D(13,11,17,14) 175.4599 -DE/DX = 0.0 ! ! D42 D(13,11,17,16) -157.7795 -DE/DX = 0.0 ! ! D43 D(13,11,17,18) -81.3077 -DE/DX = 0.0 ! ! D44 D(13,11,17,19) 66.5143 -DE/DX = 0.0 ! ! D45 D(3,14,17,11) -50.4058 -DE/DX = 0.0 ! ! D46 D(3,14,17,12) -77.1666 -DE/DX = 0.0 ! ! D47 D(3,14,17,18) -153.6385 -DE/DX = 0.0 ! ! D48 D(3,14,17,19) 58.5419 -DE/DX = 0.0 ! ! D49 D(15,14,17,11) -175.4597 -DE/DX = 0.0 ! ! D50 D(15,14,17,12) 157.7795 -DE/DX = 0.0 ! ! D51 D(15,14,17,18) 81.3076 -DE/DX = 0.0 ! ! D52 D(15,14,17,19) -66.512 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.915626 0.798884 -0.001119 2 6 0 0.227353 0.110731 -0.587452 3 6 0 0.225658 -1.349095 -0.579590 4 6 0 -0.918911 -2.028232 0.014114 5 6 0 -1.967723 -1.334696 0.518873 6 6 0 -1.966042 0.113267 0.511071 7 1 0 -0.896620 1.888593 -0.007203 8 1 0 -0.902437 -3.117984 0.019773 9 1 0 -2.833748 -1.839230 0.946108 10 1 0 -2.830887 0.624387 0.932832 11 6 0 1.368268 0.790806 -0.940249 12 1 0 2.057881 0.464883 -1.713144 13 1 0 1.486597 1.844274 -0.713824 14 6 0 1.364976 -2.035585 -0.925031 15 1 0 1.480863 -3.086822 -0.687262 16 1 0 2.055349 -1.719610 -1.701370 17 16 0 2.696482 -0.616610 0.424560 18 8 0 4.009719 -0.621128 -0.130455 19 8 0 2.311780 -0.608806 1.795515 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.457307 0.000000 3 C 2.500195 1.459849 0.000000 4 C 2.827159 2.500194 1.457308 0.000000 5 C 2.435049 2.851592 2.453110 1.354910 0.000000 6 C 1.354910 2.453108 2.851594 2.435050 1.447985 7 H 1.089892 2.181925 3.474156 3.916947 3.437094 8 H 3.916947 3.474155 2.181926 1.089892 2.136365 9 H 3.396481 3.940115 3.453687 2.137975 1.089534 10 H 2.137975 3.453685 3.940116 3.396481 2.180463 11 C 2.469454 1.374283 2.452511 3.753528 4.216116 12 H 3.447366 2.177943 2.816471 4.249745 4.942254 13 H 2.715044 2.146354 3.435927 4.616565 4.853630 14 C 3.753529 2.452513 1.374280 2.469451 3.699053 15 H 4.616564 3.435927 2.146352 2.715042 4.051846 16 H 4.249748 2.816475 2.177945 3.447369 4.611155 17 S 3.902839 2.765826 2.765832 3.902847 4.720101 18 O 5.127591 3.879530 3.879534 5.127596 6.054802 19 O 3.952927 3.246707 3.246699 3.952913 4.524475 6 7 8 9 10 6 C 0.000000 7 H 2.136365 0.000000 8 H 3.437094 5.006654 0.000000 9 H 2.180463 4.307893 2.494649 0.000000 10 H 1.089534 2.494649 4.307893 2.463654 0.000000 11 C 3.699055 2.684293 4.621297 5.303996 4.600982 12 H 4.611152 3.696791 4.960184 6.025662 5.561177 13 H 4.051848 2.486162 5.556047 5.915147 4.779150 14 C 4.216116 4.621299 2.684289 4.600979 5.303996 15 H 4.853630 5.556047 2.486159 4.779148 5.915147 16 H 4.942258 4.960187 3.696793 5.561180 6.025665 17 S 4.720099 4.401459 4.401471 5.687729 5.687726 18 O 6.054800 5.512354 5.512362 7.033905 7.033902 19 O 4.524483 4.447541 4.447519 5.358348 5.358359 11 12 13 14 15 11 C 0.000000 12 H 1.085891 0.000000 13 H 1.084005 1.796587 0.000000 14 C 2.826434 2.711749 3.887507 0.000000 15 H 3.887503 3.741657 4.931172 1.084004 0.000000 16 H 2.711748 2.184527 3.741657 1.085889 1.796585 17 S 2.368054 2.479358 2.969123 2.368079 2.969146 18 O 3.102674 2.737516 3.575566 3.102693 3.575584 19 O 3.214582 3.678038 3.604901 3.214578 3.604881 16 17 18 19 16 H 0.000000 17 S 2.479363 0.000000 18 O 2.737517 1.425712 0.000000 19 O 3.678022 1.423929 2.567589 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.801644 -1.413582 -0.058774 2 6 0 0.656045 -0.729926 -0.645256 3 6 0 0.656047 0.729922 -0.645262 4 6 0 1.801648 1.413578 -0.058781 5 6 0 2.852835 0.723990 0.446449 6 6 0 2.852833 -0.723995 0.446452 7 1 0 1.783902 -2.503329 -0.058929 8 1 0 1.783909 2.503325 -0.058941 9 1 0 3.719584 1.231825 0.868271 10 1 0 3.719582 -1.231830 0.868275 11 6 0 -0.485155 -1.413216 -0.990842 12 1 0 -1.177543 -1.092265 -1.763337 13 1 0 -0.601543 -2.465585 -0.758378 14 6 0 -0.485144 1.413217 -0.990860 15 1 0 -0.601531 2.465586 -0.758398 16 1 0 -1.177545 1.092262 -1.763338 17 16 0 -1.810792 -0.000006 0.370482 18 8 0 -3.125746 -0.000004 -0.180471 19 8 0 -1.421836 0.000027 1.740259 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0052602 0.7011177 0.6546352 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.17909 -1.10952 -1.09179 -1.03167 -0.99733 Alpha occ. eigenvalues -- -0.91015 -0.85897 -0.78218 -0.73673 -0.73125 Alpha occ. eigenvalues -- -0.64087 -0.61989 -0.60120 -0.55495 -0.55254 Alpha occ. eigenvalues -- -0.54159 -0.53717 -0.53272 -0.52192 -0.51225 Alpha occ. eigenvalues -- -0.48192 -0.46679 -0.44362 -0.43514 -0.43166 Alpha occ. eigenvalues -- -0.41521 -0.39890 -0.32945 -0.32943 Alpha virt. eigenvalues -- -0.05484 -0.01558 0.01625 0.02778 0.04674 Alpha virt. eigenvalues -- 0.08205 0.10205 0.13077 0.13406 0.14856 Alpha virt. eigenvalues -- 0.15965 0.16994 0.17580 0.18357 0.19662 Alpha virt. eigenvalues -- 0.19752 0.20191 0.20424 0.20817 0.21388 Alpha virt. eigenvalues -- 0.21510 0.21532 0.22060 0.28954 0.29295 Alpha virt. eigenvalues -- 0.30123 0.30212 0.33743 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17909 -1.10952 -1.09179 -1.03167 -0.99733 1 1 C 1S 0.01806 0.32673 -0.04902 0.17464 0.38234 2 1PX -0.00965 -0.01727 -0.00023 0.15220 -0.03734 3 1PY 0.00713 0.11650 -0.01664 0.06355 0.00331 4 1PZ -0.00276 -0.00815 0.00171 0.06943 -0.01755 5 2 C 1S 0.06066 0.41303 -0.05960 -0.25026 0.30073 6 1PX -0.02543 0.02945 -0.00347 0.18556 0.00027 7 1PY 0.01004 0.06034 -0.00581 -0.02707 -0.20439 8 1PZ 0.00349 0.03334 0.00416 0.06584 0.01898 9 3 C 1S 0.06066 0.41303 -0.05960 -0.25027 -0.30073 10 1PX -0.02543 0.02945 -0.00347 0.18556 -0.00027 11 1PY -0.01004 -0.06034 0.00581 0.02707 -0.20439 12 1PZ 0.00349 0.03334 0.00416 0.06584 -0.01898 13 4 C 1S 0.01806 0.32673 -0.04902 0.17464 -0.38234 14 1PX -0.00965 -0.01727 -0.00023 0.15220 0.03734 15 1PY -0.00713 -0.11650 0.01664 -0.06355 0.00331 16 1PZ -0.00276 -0.00815 0.00171 0.06943 0.01755 17 5 C 1S 0.00847 0.29618 -0.04784 0.38777 -0.17280 18 1PX -0.00569 -0.09897 0.01417 -0.03797 0.07633 19 1PY -0.00161 -0.04477 0.00723 -0.06444 -0.11991 20 1PZ -0.00227 -0.04783 0.00738 -0.01981 0.03667 21 6 C 1S 0.00847 0.29618 -0.04784 0.38777 0.17280 22 1PX -0.00569 -0.09897 0.01417 -0.03797 -0.07633 23 1PY 0.00161 0.04477 -0.00723 0.06444 -0.11991 24 1PZ -0.00227 -0.04783 0.00738 -0.01981 -0.03667 25 7 H 1S 0.00608 0.09960 -0.01539 0.04585 0.17473 26 8 H 1S 0.00608 0.09960 -0.01539 0.04584 -0.17473 27 9 H 1S 0.00150 0.08381 -0.01417 0.14412 -0.06974 28 10 H 1S 0.00150 0.08381 -0.01417 0.14412 0.06974 29 11 C 1S 0.06748 0.19936 -0.05041 -0.31641 0.30272 30 1PX -0.00850 0.08852 0.00021 -0.05477 0.09979 31 1PY 0.02723 0.06519 -0.01343 -0.07968 -0.00184 32 1PZ 0.01848 0.02934 0.00667 -0.00869 0.03428 33 12 H 1S 0.03844 0.06965 -0.03631 -0.14306 0.09384 34 13 H 1S 0.02308 0.06507 -0.01686 -0.10629 0.14077 35 14 C 1S 0.06748 0.19936 -0.05041 -0.31641 -0.30272 36 1PX -0.00850 0.08852 0.00021 -0.05477 -0.09979 37 1PY -0.02723 -0.06519 0.01343 0.07968 -0.00184 38 1PZ 0.01848 0.02934 0.00667 -0.00869 -0.03428 39 15 H 1S 0.02308 0.06507 -0.01686 -0.10629 -0.14077 40 16 H 1S 0.03844 0.06965 -0.03631 -0.14306 -0.09384 41 17 S 1S 0.63389 -0.02777 -0.00743 -0.02250 0.00000 42 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0.82430 41 17 S 1S 1.80182 42 1PX 0.81611 43 1PY 0.75529 44 1PZ 0.80753 45 1D 0 0.10735 46 1D+1 0.20230 47 1D-1 0.05505 48 1D+2 0.06771 49 1D-2 0.04650 50 18 O 1S 1.87419 51 1PX 1.51519 52 1PY 1.64439 53 1PZ 1.63909 54 19 O 1S 1.87481 55 1PX 1.66809 56 1PY 1.63616 57 1PZ 1.46484 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.172171 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.948792 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.948783 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.172173 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.125510 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.125512 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 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0.051208 3 C 0.051217 4 C -0.172173 5 C -0.125510 6 C -0.125512 7 H 0.155486 8 H 0.155487 9 H 0.150227 10 H 0.150227 11 C -0.412616 12 H 0.175703 13 H 0.165883 14 C -0.412622 15 H 0.165884 16 H 0.175703 17 S 1.340322 18 O -0.672855 19 O -0.643889 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.016685 2 C 0.051208 3 C 0.051217 4 C -0.016686 5 C 0.024717 6 C 0.024715 11 C -0.071030 14 C -0.071035 17 S 1.340322 18 O -0.672855 19 O -0.643889 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.2224 Y= -0.0001 Z= -1.9529 Tot= 3.7680 N-N= 3.377113113559D+02 E-N=-6.035215641469D+02 KE=-3.434124304533D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.179092 -0.911278 2 O -1.109518 -1.101019 3 O -1.091792 -0.871276 4 O -1.031673 -1.024893 5 O -0.997331 -1.002863 6 O -0.910145 -0.910249 7 O -0.858970 -0.859475 8 O -0.782179 -0.777059 9 O -0.736732 -0.735604 10 O -0.731249 -0.607861 11 O -0.640870 -0.624416 12 O -0.619889 -0.575839 13 O -0.601198 -0.606868 14 O -0.554953 -0.472069 15 O -0.552545 -0.403008 16 O -0.541594 -0.426813 17 O -0.537174 -0.519992 18 O -0.532716 -0.426751 19 O -0.521923 -0.533826 20 O -0.512252 -0.481293 21 O -0.481916 -0.442143 22 O -0.466790 -0.448289 23 O -0.443617 -0.438849 24 O -0.435138 -0.269253 25 O -0.431656 -0.268672 26 O -0.415214 -0.381824 27 O -0.398904 -0.404882 28 O -0.329451 -0.289428 29 O -0.329426 -0.354829 30 V -0.054838 -0.293518 31 V -0.015583 -0.176820 32 V 0.016252 -0.263520 33 V 0.027783 -0.230594 34 V 0.046737 -0.097468 35 V 0.082053 -0.238586 36 V 0.102046 -0.037327 37 V 0.130767 -0.214236 38 V 0.134064 -0.206934 39 V 0.148556 -0.229274 40 V 0.159655 -0.195997 41 V 0.169938 -0.217923 42 V 0.175800 -0.197582 43 V 0.183567 -0.207582 44 V 0.196617 -0.235348 45 V 0.197517 -0.222738 46 V 0.201914 -0.240599 47 V 0.204241 -0.244153 48 V 0.208172 -0.268417 49 V 0.213879 -0.230407 50 V 0.215101 -0.230319 51 V 0.215317 -0.232410 52 V 0.220598 -0.224944 53 V 0.289543 -0.077367 54 V 0.292951 -0.123734 55 V 0.301234 -0.085612 56 V 0.302125 -0.106762 57 V 0.337431 -0.036239 Total kinetic energy from orbitals=-3.434124304533D+01 1|1| IMPERIAL COLLEGE-CHWS-294|FTS|RPM6|ZDO|C8H8O2S1|KS5214|27-Nov-201 6|0||# opt=(calcfc,ts,noeigen) freq pm6 integral=grid=ultrafine pop=fu ll gfprint||Title Card Required||0,1|C,-0.9156260197,0.7988843593,-0.0 01118871|C,0.227353414,0.1107311731,-0.5874524897|C,0.2256576492,-1.34 90952619,-0.5795895461|C,-0.9189108936,-2.0282320968,0.0141138027|C,-1 .9677233034,-1.33469596,0.5188729554|C,-1.966041573,0.1132668229,0.511 0706366|H,-0.8966196404,1.8885932135,-0.0072028242|H,-0.9024366912,-3. 1179844511,0.0197731228|H,-2.8337484247,-1.8392303149,0.9461081476|H,- 2.8308872602,0.6243865778,0.9328319467|C,1.36826778,0.7908060713,-0.94 02494389|H,2.0578814179,0.4648832407,-1.7131437743|H,1.4865973567,1.84 42743,-0.7138237617|C,1.3649762556,-2.0355850033,-0.9250314862|H,1.480 8628211,-3.0868223514,-0.6872618617|H,2.0553488551,-1.7196102932,-1.70 13698262|S,2.6964823382,-0.616609973,0.424560425|O,4.0097192452,-0.621 1275776,-0.1304553813|O,2.3117796733,-0.6088063353,1.7955154847||Versi on=EM64W-G09RevD.01|State=1-A|HF=0.0040017|RMSD=9.111e-009|RMSF=4.393e -006|Dipole=-1.2701681,-0.0026034,-0.7643795|PG=C01 [X(C8H8O2S1)]||@ MY DESCRIPTION OF EXPERIENCE IS NOT WHAT HAPPENS TO A MAN. EXPERIENCE IS WHAT A MAN DOES WITH WHAT HAPPENS TO HIM. - CHUCK KNOX, SEATTLE SEAHAWKS, 1985 Job cpu time: 0 days 0 hours 0 minutes 18.0 seconds. File lengths (MBytes): RWF= 29 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sun Nov 27 15:32:52 2016. 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: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 3\cheletropic\TS.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.9156260197,0.7988843593,-0.001118871 C,0,0.227353414,0.1107311731,-0.5874524897 C,0,0.2256576492,-1.3490952619,-0.5795895461 C,0,-0.9189108936,-2.0282320968,0.0141138027 C,0,-1.9677233034,-1.33469596,0.5188729554 C,0,-1.966041573,0.1132668229,0.5110706366 H,0,-0.8966196404,1.8885932135,-0.0072028242 H,0,-0.9024366912,-3.1179844511,0.0197731228 H,0,-2.8337484247,-1.8392303149,0.9461081476 H,0,-2.8308872602,0.6243865778,0.9328319467 C,0,1.36826778,0.7908060713,-0.9402494389 H,0,2.0578814179,0.4648832407,-1.7131437743 H,0,1.4865973567,1.8442743,-0.7138237617 C,0,1.3649762556,-2.0355850033,-0.9250314862 H,0,1.4808628211,-3.0868223514,-0.6872618617 H,0,2.0553488551,-1.7196102932,-1.7013698262 S,0,2.6964823382,-0.616609973,0.424560425 O,0,4.0097192452,-0.6211275776,-0.1304553813 O,0,2.3117796733,-0.6088063353,1.7955154847 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4573 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3549 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0899 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4598 calculate D2E/DX2 analytically ! ! R5 R(2,11) 1.3743 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4573 calculate D2E/DX2 analytically ! ! R7 R(3,14) 1.3743 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.3549 calculate D2E/DX2 analytically ! ! R9 R(4,8) 1.0899 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.448 calculate D2E/DX2 analytically ! ! R11 R(5,9) 1.0895 calculate D2E/DX2 analytically ! ! R12 R(6,10) 1.0895 calculate D2E/DX2 analytically ! ! R13 R(11,12) 1.0859 calculate D2E/DX2 analytically ! ! R14 R(11,13) 1.084 calculate D2E/DX2 analytically ! ! R15 R(11,17) 2.3681 calculate D2E/DX2 analytically ! ! R16 R(12,17) 2.4794 calculate D2E/DX2 analytically ! ! R17 R(14,15) 1.084 calculate D2E/DX2 analytically ! ! R18 R(14,16) 1.0859 calculate D2E/DX2 analytically ! ! R19 R(14,17) 2.3681 calculate D2E/DX2 analytically ! ! R20 R(16,17) 2.4794 calculate D2E/DX2 analytically ! ! R21 R(17,18) 1.4257 calculate D2E/DX2 analytically ! ! R22 R(17,19) 1.4239 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 121.4123 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 117.1426 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 121.4376 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 117.9774 calculate D2E/DX2 analytically ! ! A5 A(1,2,11) 121.3816 calculate D2E/DX2 analytically ! ! A6 A(3,2,11) 119.8148 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 117.9772 calculate D2E/DX2 analytically ! ! A8 A(2,3,14) 119.8151 calculate D2E/DX2 analytically ! ! A9 A(4,3,14) 121.3814 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 121.4124 calculate D2E/DX2 analytically ! ! A11 A(3,4,8) 117.1425 calculate D2E/DX2 analytically ! ! A12 A(5,4,8) 121.4376 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 120.5942 calculate D2E/DX2 analytically ! ! A14 A(4,5,9) 121.6236 calculate D2E/DX2 analytically ! ! A15 A(6,5,9) 117.7816 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 120.5942 calculate D2E/DX2 analytically ! ! A17 A(1,6,10) 121.6236 calculate D2E/DX2 analytically ! ! A18 A(5,6,10) 117.7816 calculate D2E/DX2 analytically ! ! A19 A(2,11,12) 124.1538 calculate D2E/DX2 analytically ! ! A20 A(2,11,13) 121.1928 calculate D2E/DX2 analytically ! ! A21 A(2,11,17) 91.351 calculate D2E/DX2 analytically ! ! A22 A(12,11,13) 111.7796 calculate D2E/DX2 analytically ! ! A23 A(13,11,17) 113.3271 calculate D2E/DX2 analytically ! ! A24 A(3,14,15) 121.1929 calculate D2E/DX2 analytically ! ! A25 A(3,14,16) 124.1543 calculate D2E/DX2 analytically ! ! A26 A(3,14,17) 91.3503 calculate D2E/DX2 analytically ! ! A27 A(15,14,16) 111.7795 calculate D2E/DX2 analytically ! ! A28 A(15,14,17) 113.3271 calculate D2E/DX2 analytically ! ! A29 A(11,17,14) 73.2794 calculate D2E/DX2 analytically ! ! A30 A(11,17,16) 67.9868 calculate D2E/DX2 analytically ! ! A31 A(11,17,18) 107.1071 calculate D2E/DX2 analytically ! ! A32 A(11,17,19) 113.585 calculate D2E/DX2 analytically ! ! A33 A(12,17,14) 67.9865 calculate D2E/DX2 analytically ! ! A34 A(12,17,16) 52.277 calculate D2E/DX2 analytically ! ! A35 A(12,17,18) 84.4326 calculate D2E/DX2 analytically ! ! A36 A(12,17,19) 139.3011 calculate D2E/DX2 analytically ! ! A37 A(14,17,18) 107.1069 calculate D2E/DX2 analytically ! ! A38 A(14,17,19) 113.5833 calculate D2E/DX2 analytically ! ! A39 A(16,17,18) 84.4325 calculate D2E/DX2 analytically ! ! A40 A(16,17,19) 139.2993 calculate D2E/DX2 analytically ! ! A41 A(18,17,19) 128.5854 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -1.452 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,11) -171.0209 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 179.5308 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,11) 9.9618 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 1.4898 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,10) -178.8019 calculate D2E/DX2 analytically ! ! D7 D(7,1,6,5) -179.5352 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,10) 0.1732 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) -0.0002 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,14) -169.7385 calculate D2E/DX2 analytically ! ! D11 D(11,2,3,4) 169.7379 calculate D2E/DX2 analytically ! ! D12 D(11,2,3,14) -0.0004 calculate D2E/DX2 analytically ! ! D13 D(1,2,11,12) -153.7899 calculate D2E/DX2 analytically ! ! D14 D(1,2,11,13) 5.4202 calculate D2E/DX2 analytically ! ! D15 D(1,2,11,17) 123.9301 calculate D2E/DX2 analytically ! ! D16 D(3,2,11,12) 36.8296 calculate D2E/DX2 analytically ! ! D17 D(3,2,11,13) -163.9603 calculate D2E/DX2 analytically ! ! D18 D(3,2,11,17) -45.4504 calculate D2E/DX2 analytically ! ! D19 D(2,3,4,5) 1.4522 calculate D2E/DX2 analytically ! ! D20 D(2,3,4,8) -179.5306 calculate D2E/DX2 analytically ! ! D21 D(14,3,4,5) 171.0214 calculate D2E/DX2 analytically ! ! D22 D(14,3,4,8) -9.9614 calculate D2E/DX2 analytically ! ! D23 D(2,3,14,15) 163.9597 calculate D2E/DX2 analytically ! ! D24 D(2,3,14,16) -36.8281 calculate D2E/DX2 analytically ! ! D25 D(2,3,14,17) 45.4503 calculate D2E/DX2 analytically ! ! D26 D(4,3,14,15) -5.421 calculate D2E/DX2 analytically ! ! D27 D(4,3,14,16) 153.7912 calculate D2E/DX2 analytically ! ! D28 D(4,3,14,17) -123.9304 calculate D2E/DX2 analytically ! ! D29 D(3,4,5,6) -1.4898 calculate D2E/DX2 analytically ! ! D30 D(3,4,5,9) 178.8019 calculate D2E/DX2 analytically ! ! D31 D(8,4,5,6) 179.5352 calculate D2E/DX2 analytically ! ! D32 D(8,4,5,9) -0.1731 calculate D2E/DX2 analytically ! ! D33 D(4,5,6,1) -0.0001 calculate D2E/DX2 analytically ! ! D34 D(4,5,6,10) -179.7194 calculate D2E/DX2 analytically ! ! D35 D(9,5,6,1) 179.7192 calculate D2E/DX2 analytically ! ! D36 D(9,5,6,10) -0.0001 calculate D2E/DX2 analytically ! ! D37 D(2,11,17,14) 50.4058 calculate D2E/DX2 analytically ! ! D38 D(2,11,17,16) 77.1664 calculate D2E/DX2 analytically ! ! D39 D(2,11,17,18) 153.6382 calculate D2E/DX2 analytically ! ! D40 D(2,11,17,19) -58.5399 calculate D2E/DX2 analytically ! ! D41 D(13,11,17,14) 175.4599 calculate D2E/DX2 analytically ! ! D42 D(13,11,17,16) -157.7795 calculate D2E/DX2 analytically ! ! D43 D(13,11,17,18) -81.3077 calculate D2E/DX2 analytically ! ! D44 D(13,11,17,19) 66.5143 calculate D2E/DX2 analytically ! ! D45 D(3,14,17,11) -50.4058 calculate D2E/DX2 analytically ! ! D46 D(3,14,17,12) -77.1666 calculate D2E/DX2 analytically ! ! D47 D(3,14,17,18) -153.6385 calculate D2E/DX2 analytically ! ! D48 D(3,14,17,19) 58.5419 calculate D2E/DX2 analytically ! ! D49 D(15,14,17,11) -175.4597 calculate D2E/DX2 analytically ! ! D50 D(15,14,17,12) 157.7795 calculate D2E/DX2 analytically ! ! D51 D(15,14,17,18) 81.3076 calculate D2E/DX2 analytically ! ! D52 D(15,14,17,19) -66.512 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.915626 0.798884 -0.001119 2 6 0 0.227353 0.110731 -0.587452 3 6 0 0.225658 -1.349095 -0.579590 4 6 0 -0.918911 -2.028232 0.014114 5 6 0 -1.967723 -1.334696 0.518873 6 6 0 -1.966042 0.113267 0.511071 7 1 0 -0.896620 1.888593 -0.007203 8 1 0 -0.902437 -3.117984 0.019773 9 1 0 -2.833748 -1.839230 0.946108 10 1 0 -2.830887 0.624387 0.932832 11 6 0 1.368268 0.790806 -0.940249 12 1 0 2.057881 0.464883 -1.713144 13 1 0 1.486597 1.844274 -0.713824 14 6 0 1.364976 -2.035585 -0.925031 15 1 0 1.480863 -3.086822 -0.687262 16 1 0 2.055349 -1.719610 -1.701370 17 16 0 2.696482 -0.616610 0.424560 18 8 0 4.009719 -0.621128 -0.130455 19 8 0 2.311780 -0.608806 1.795515 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.457307 0.000000 3 C 2.500195 1.459849 0.000000 4 C 2.827159 2.500194 1.457308 0.000000 5 C 2.435049 2.851592 2.453110 1.354910 0.000000 6 C 1.354910 2.453108 2.851594 2.435050 1.447985 7 H 1.089892 2.181925 3.474156 3.916947 3.437094 8 H 3.916947 3.474155 2.181926 1.089892 2.136365 9 H 3.396481 3.940115 3.453687 2.137975 1.089534 10 H 2.137975 3.453685 3.940116 3.396481 2.180463 11 C 2.469454 1.374283 2.452511 3.753528 4.216116 12 H 3.447366 2.177943 2.816471 4.249745 4.942254 13 H 2.715044 2.146354 3.435927 4.616565 4.853630 14 C 3.753529 2.452513 1.374280 2.469451 3.699053 15 H 4.616564 3.435927 2.146352 2.715042 4.051846 16 H 4.249748 2.816475 2.177945 3.447369 4.611155 17 S 3.902839 2.765826 2.765832 3.902847 4.720101 18 O 5.127591 3.879530 3.879534 5.127596 6.054802 19 O 3.952927 3.246707 3.246699 3.952913 4.524475 6 7 8 9 10 6 C 0.000000 7 H 2.136365 0.000000 8 H 3.437094 5.006654 0.000000 9 H 2.180463 4.307893 2.494649 0.000000 10 H 1.089534 2.494649 4.307893 2.463654 0.000000 11 C 3.699055 2.684293 4.621297 5.303996 4.600982 12 H 4.611152 3.696791 4.960184 6.025662 5.561177 13 H 4.051848 2.486162 5.556047 5.915147 4.779150 14 C 4.216116 4.621299 2.684289 4.600979 5.303996 15 H 4.853630 5.556047 2.486159 4.779148 5.915147 16 H 4.942258 4.960187 3.696793 5.561180 6.025665 17 S 4.720099 4.401459 4.401471 5.687729 5.687726 18 O 6.054800 5.512354 5.512362 7.033905 7.033902 19 O 4.524483 4.447541 4.447519 5.358348 5.358359 11 12 13 14 15 11 C 0.000000 12 H 1.085891 0.000000 13 H 1.084005 1.796587 0.000000 14 C 2.826434 2.711749 3.887507 0.000000 15 H 3.887503 3.741657 4.931172 1.084004 0.000000 16 H 2.711748 2.184527 3.741657 1.085889 1.796585 17 S 2.368054 2.479358 2.969123 2.368079 2.969146 18 O 3.102674 2.737516 3.575566 3.102693 3.575584 19 O 3.214582 3.678038 3.604901 3.214578 3.604881 16 17 18 19 16 H 0.000000 17 S 2.479363 0.000000 18 O 2.737517 1.425712 0.000000 19 O 3.678022 1.423929 2.567589 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.801644 -1.413582 -0.058774 2 6 0 0.656045 -0.729926 -0.645256 3 6 0 0.656047 0.729922 -0.645262 4 6 0 1.801648 1.413578 -0.058781 5 6 0 2.852835 0.723990 0.446449 6 6 0 2.852833 -0.723995 0.446452 7 1 0 1.783902 -2.503329 -0.058929 8 1 0 1.783909 2.503325 -0.058941 9 1 0 3.719584 1.231825 0.868271 10 1 0 3.719582 -1.231830 0.868275 11 6 0 -0.485155 -1.413216 -0.990842 12 1 0 -1.177543 -1.092265 -1.763337 13 1 0 -0.601543 -2.465585 -0.758378 14 6 0 -0.485144 1.413217 -0.990860 15 1 0 -0.601531 2.465586 -0.758398 16 1 0 -1.177545 1.092262 -1.763338 17 16 0 -1.810792 -0.000006 0.370482 18 8 0 -3.125746 -0.000004 -0.180471 19 8 0 -1.421836 0.000027 1.740259 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0052602 0.7011177 0.6546352 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 3.404614127156 -2.671282608696 -0.111066564738 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 1.239745316456 -1.379360586056 -1.219357026856 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 1.239748462225 1.379353454889 -1.219369235235 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 3.404621830755 2.671274394022 -0.111080371405 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 5.391076258174 1.368142749135 0.843666739865 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C6 Shell 6 SP 6 bf 21 - 24 5.391073597328 -1.368151930925 0.843672658045 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H7 Shell 7 S 6 bf 25 - 25 3.371085924867 -4.730606256929 -0.111358827294 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H8 Shell 8 S 6 bf 26 - 26 3.371099236685 4.730598112318 -0.111382888995 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H9 Shell 9 S 6 bf 27 - 27 7.028995812551 2.327811250898 1.640793488309 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 28 - 28 7.028991644325 -2.327820711183 1.640801572337 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 C11 Shell 11 SP 6 bf 29 - 32 -0.916810604324 -2.670592131643 -1.872419451515 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H12 Shell 12 S 6 bf 33 - 33 -2.225233067834 -2.064082106022 -3.332223227503 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 34 - 34 -1.136751175649 -4.659281272065 -1.433127091286 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 C14 Shell 14 SP 6 bf 35 - 38 -0.916788805703 2.670593984130 -1.872453730858 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 H15 Shell 15 S 6 bf 39 - 39 -1.136728309757 4.659282423671 -1.433164705540 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 -2.225237745380 2.064075145969 -3.332226747328 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 -3.421901267888 -0.000011489542 0.700110055114 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 -5.906804258985 -0.000008189470 -0.341041638192 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 -2.686881131766 0.000051101579 3.288612818398 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 337.7113113559 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: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 3\cheletropic\TS.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) = 0.400173610950E-02 A.U. after 2 cycles NFock= 1 Conv=0.88D-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=5.96D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=7.36D-02 Max=1.04D+00 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=2.29D-02 Max=1.84D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=6.93D-03 Max=8.57D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.30D-03 Max=1.41D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=2.83D-04 Max=2.73D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=1.09D-04 Max=8.99D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=2.58D-05 Max=2.84D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 60 RMS=4.67D-06 Max=3.95D-05 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=7.86D-07 Max=6.53D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 16 RMS=1.30D-07 Max=1.28D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 2 RMS=3.09D-08 Max=3.48D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=4.95D-09 Max=4.02D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. Isotropic polarizability for W= 0.000000 109.97 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.17909 -1.10952 -1.09179 -1.03167 -0.99733 Alpha occ. eigenvalues -- -0.91015 -0.85897 -0.78218 -0.73673 -0.73125 Alpha occ. eigenvalues -- -0.64087 -0.61989 -0.60120 -0.55495 -0.55254 Alpha occ. eigenvalues -- -0.54159 -0.53717 -0.53272 -0.52192 -0.51225 Alpha occ. eigenvalues -- -0.48192 -0.46679 -0.44362 -0.43514 -0.43166 Alpha occ. eigenvalues -- -0.41521 -0.39890 -0.32945 -0.32943 Alpha virt. eigenvalues -- -0.05484 -0.01558 0.01625 0.02778 0.04674 Alpha virt. eigenvalues -- 0.08205 0.10205 0.13077 0.13406 0.14856 Alpha virt. eigenvalues -- 0.15965 0.16994 0.17580 0.18357 0.19662 Alpha virt. eigenvalues -- 0.19752 0.20191 0.20424 0.20817 0.21388 Alpha virt. eigenvalues -- 0.21510 0.21532 0.22060 0.28954 0.29295 Alpha virt. eigenvalues -- 0.30123 0.30212 0.33743 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17909 -1.10952 -1.09179 -1.03167 -0.99733 1 1 C 1S 0.01806 0.32673 -0.04902 0.17464 0.38234 2 1PX -0.00965 -0.01727 -0.00023 0.15220 -0.03734 3 1PY 0.00713 0.11650 -0.01664 0.06355 0.00331 4 1PZ -0.00276 -0.00815 0.00171 0.06943 -0.01755 5 2 C 1S 0.06066 0.41303 -0.05960 -0.25026 0.30073 6 1PX -0.02543 0.02945 -0.00347 0.18556 0.00027 7 1PY 0.01004 0.06034 -0.00581 -0.02707 -0.20439 8 1PZ 0.00349 0.03334 0.00416 0.06584 0.01898 9 3 C 1S 0.06066 0.41303 -0.05960 -0.25027 -0.30073 10 1PX -0.02543 0.02945 -0.00347 0.18556 -0.00027 11 1PY -0.01004 -0.06034 0.00581 0.02707 -0.20439 12 1PZ 0.00349 0.03334 0.00416 0.06584 -0.01898 13 4 C 1S 0.01806 0.32673 -0.04902 0.17464 -0.38234 14 1PX -0.00965 -0.01727 -0.00023 0.15220 0.03734 15 1PY -0.00713 -0.11650 0.01664 -0.06355 0.00331 16 1PZ -0.00276 -0.00815 0.00171 0.06943 0.01755 17 5 C 1S 0.00847 0.29618 -0.04784 0.38777 -0.17280 18 1PX -0.00569 -0.09897 0.01417 -0.03797 0.07633 19 1PY -0.00161 -0.04477 0.00723 -0.06444 -0.11991 20 1PZ -0.00227 -0.04783 0.00738 -0.01981 0.03667 21 6 C 1S 0.00847 0.29618 -0.04784 0.38777 0.17280 22 1PX -0.00569 -0.09897 0.01417 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0.82430 41 17 S 1S 1.80182 42 1PX 0.81611 43 1PY 0.75529 44 1PZ 0.80753 45 1D 0 0.10735 46 1D+1 0.20230 47 1D-1 0.05505 48 1D+2 0.06771 49 1D-2 0.04650 50 18 O 1S 1.87419 51 1PX 1.51519 52 1PY 1.64439 53 1PZ 1.63909 54 19 O 1S 1.87481 55 1PX 1.66809 56 1PY 1.63616 57 1PZ 1.46484 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.172171 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.948792 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.948783 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.172173 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.125510 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.125512 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 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0.000000 0.849773 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.412616 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.824297 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.834117 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.412622 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.834116 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.824297 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.659678 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.672854 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 S 0.000000 18 O 0.000000 19 O 6.643889 Mulliken charges: 1 1 C -0.172171 2 C 0.051208 3 C 0.051217 4 C -0.172173 5 C -0.125510 6 C -0.125512 7 H 0.155486 8 H 0.155487 9 H 0.150227 10 H 0.150227 11 C -0.412616 12 H 0.175703 13 H 0.165883 14 C -0.412622 15 H 0.165884 16 H 0.175703 17 S 1.340322 18 O -0.672854 19 O -0.643889 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.016685 2 C 0.051208 3 C 0.051217 4 C -0.016686 5 C 0.024717 6 C 0.024715 11 C -0.071030 14 C -0.071035 17 S 1.340322 18 O -0.672854 19 O -0.643889 APT charges: 1 1 C -0.166473 2 C -0.081969 3 C -0.081939 4 C -0.166480 5 C -0.161538 6 C -0.161560 7 H 0.179004 8 H 0.179005 9 H 0.190462 10 H 0.190463 11 C -0.264722 12 H 0.123273 13 H 0.220286 14 C -0.264743 15 H 0.220286 16 H 0.123274 17 S 1.671484 18 O -0.955780 19 O -0.792343 Sum of APT charges = -0.00001 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.012531 2 C -0.081969 3 C -0.081939 4 C 0.012525 5 C 0.028925 6 C 0.028903 11 C 0.078836 14 C 0.078817 17 S 1.671484 18 O -0.955780 19 O -0.792343 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.2224 Y= -0.0001 Z= -1.9529 Tot= 3.7680 N-N= 3.377113113559D+02 E-N=-6.035215641491D+02 KE=-3.434124304460D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.179092 -0.911278 2 O -1.109518 -1.101019 3 O -1.091792 -0.871276 4 O -1.031673 -1.024893 5 O -0.997331 -1.002863 6 O -0.910145 -0.910249 7 O -0.858970 -0.859475 8 O -0.782179 -0.777059 9 O -0.736732 -0.735604 10 O -0.731249 -0.607861 11 O -0.640870 -0.624416 12 O -0.619889 -0.575839 13 O -0.601198 -0.606868 14 O -0.554953 -0.472069 15 O -0.552545 -0.403008 16 O -0.541594 -0.426813 17 O -0.537174 -0.519992 18 O -0.532716 -0.426751 19 O -0.521923 -0.533826 20 O -0.512252 -0.481293 21 O -0.481916 -0.442143 22 O -0.466790 -0.448289 23 O -0.443617 -0.438849 24 O -0.435138 -0.269253 25 O -0.431656 -0.268672 26 O -0.415214 -0.381824 27 O -0.398904 -0.404882 28 O -0.329451 -0.289428 29 O -0.329426 -0.354829 30 V -0.054838 -0.293518 31 V -0.015583 -0.176820 32 V 0.016252 -0.263520 33 V 0.027783 -0.230594 34 V 0.046737 -0.097468 35 V 0.082053 -0.238586 36 V 0.102046 -0.037327 37 V 0.130767 -0.214236 38 V 0.134064 -0.206934 39 V 0.148556 -0.229274 40 V 0.159655 -0.195997 41 V 0.169938 -0.217923 42 V 0.175800 -0.197582 43 V 0.183567 -0.207582 44 V 0.196617 -0.235348 45 V 0.197517 -0.222738 46 V 0.201914 -0.240599 47 V 0.204241 -0.244153 48 V 0.208172 -0.268417 49 V 0.213879 -0.230407 50 V 0.215101 -0.230319 51 V 0.215317 -0.232410 52 V 0.220598 -0.224944 53 V 0.289543 -0.077367 54 V 0.292951 -0.123734 55 V 0.301234 -0.085612 56 V 0.302125 -0.106762 57 V 0.337431 -0.036239 Total kinetic energy from orbitals=-3.434124304460D+01 Exact polarizability: 160.776 0.001 107.373 19.762 0.000 61.760 Approx polarizability: 131.063 0.000 83.332 27.285 0.000 56.605 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 --- -486.5057 -1.8361 -1.5559 -0.0823 -0.0181 0.7834 Low frequencies --- 1.5868 73.6272 77.7269 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 39.2123043 77.6858120 29.4635493 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 -- -486.5057 73.6272 77.7269 Red. masses -- 5.9706 7.6310 6.2038 Frc consts -- 0.8326 0.0244 0.0221 IR Inten -- 10.1942 3.4687 1.5970 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.01 0.03 -0.10 0.00 0.02 -0.11 0.05 0.21 2 6 -0.04 -0.05 -0.04 -0.03 0.00 -0.11 -0.03 0.04 0.06 3 6 -0.04 0.05 -0.04 -0.03 0.00 -0.11 0.03 0.04 -0.06 4 6 0.02 0.01 0.03 -0.10 0.00 0.02 0.11 0.05 -0.21 5 6 -0.01 0.02 0.01 -0.19 0.00 0.21 0.07 0.04 -0.13 6 6 -0.01 -0.02 0.01 -0.19 0.00 0.21 -0.07 0.04 0.13 7 1 0.02 -0.02 0.02 -0.09 0.00 -0.01 -0.20 0.05 0.39 8 1 0.02 0.02 0.02 -0.09 0.00 -0.01 0.20 0.05 -0.39 9 1 0.01 -0.01 0.01 -0.26 0.00 0.35 0.12 0.04 -0.24 10 1 0.01 0.01 0.01 -0.26 0.00 0.35 -0.12 0.04 0.24 11 6 0.23 -0.16 -0.24 -0.03 0.01 -0.15 -0.05 0.07 0.05 12 1 -0.16 0.06 0.21 -0.01 0.03 -0.16 0.04 0.04 -0.05 13 1 0.27 -0.20 -0.38 -0.04 0.01 -0.17 -0.10 0.08 0.10 14 6 0.23 0.16 -0.24 -0.03 -0.01 -0.15 0.05 0.07 -0.05 15 1 0.27 0.20 -0.38 -0.04 -0.01 -0.17 0.10 0.08 -0.10 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 -0.04 0.00 -0.03 -0.03 0.00 0.25 0.00 0.16 0.00 19 8 0.02 0.00 0.08 0.40 0.00 -0.12 0.00 -0.42 0.00 4 5 6 A A A Frequencies -- 97.9541 149.9130 165.3567 Red. masses -- 6.5298 10.1538 4.0967 Frc consts -- 0.0369 0.1344 0.0660 IR Inten -- 4.4861 4.9897 16.5088 Atom AN X Y Z X Y Z X Y Z 1 6 0.15 -0.01 -0.08 0.07 0.00 0.12 0.03 0.00 -0.11 2 6 0.05 -0.10 -0.01 0.04 0.00 0.17 -0.03 0.02 0.05 3 6 -0.05 -0.10 0.01 0.04 0.00 0.17 0.03 0.02 -0.05 4 6 -0.15 -0.01 0.08 0.07 0.00 0.12 -0.03 0.00 0.11 5 6 -0.08 0.08 0.06 0.18 0.00 -0.10 -0.04 -0.01 0.10 6 6 0.08 0.08 -0.06 0.18 0.00 -0.10 0.04 -0.01 -0.10 7 1 0.28 -0.01 -0.16 0.03 0.00 0.21 0.08 0.00 -0.23 8 1 -0.28 -0.01 0.16 0.03 0.00 0.21 -0.08 0.00 0.23 9 1 -0.16 0.14 0.13 0.25 0.00 -0.25 -0.10 -0.02 0.25 10 1 0.16 0.14 -0.13 0.25 0.00 -0.25 0.10 -0.02 -0.25 11 6 0.09 -0.18 0.04 0.08 0.00 0.04 -0.12 0.05 0.25 12 1 0.01 -0.22 0.10 0.17 0.00 -0.03 -0.11 -0.07 0.19 13 1 0.17 -0.18 0.07 0.06 0.00 0.03 -0.14 0.08 0.40 14 6 -0.09 -0.18 -0.04 0.08 0.00 0.04 0.12 0.05 -0.25 15 1 -0.17 -0.18 -0.07 0.06 0.00 0.03 0.14 0.08 -0.40 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 0.45 0.00 -0.38 0.00 0.25 0.00 -0.11 0.00 19 8 0.00 -0.12 0.00 0.17 0.00 -0.27 0.00 -0.15 0.00 7 8 9 A A A Frequencies -- 227.6145 241.4126 287.6588 Red. masses -- 5.2896 13.2127 3.8464 Frc consts -- 0.1615 0.4537 0.1875 IR Inten -- 5.2497 83.7891 24.9389 Atom AN X Y Z X Y Z X Y Z 1 6 -0.14 -0.01 0.18 -0.06 0.04 -0.04 -0.04 -0.01 0.11 2 6 -0.13 -0.01 0.15 -0.04 0.11 0.03 0.03 0.01 0.01 3 6 -0.13 0.01 0.15 0.04 0.11 -0.03 0.03 -0.01 0.01 4 6 -0.14 0.01 0.18 0.06 0.04 0.04 -0.04 0.01 0.11 5 6 0.01 0.00 -0.15 0.01 -0.02 0.06 0.03 0.00 -0.05 6 6 0.01 0.00 -0.15 -0.01 -0.02 -0.06 0.03 0.00 -0.05 7 1 -0.24 0.00 0.37 -0.09 0.04 -0.10 -0.12 -0.01 0.26 8 1 -0.24 0.00 0.37 0.09 0.04 0.10 -0.12 0.01 0.26 9 1 0.09 0.00 -0.32 -0.01 -0.07 0.15 0.06 0.00 -0.11 10 1 0.09 0.00 -0.32 0.01 -0.07 -0.15 0.06 0.00 -0.11 11 6 -0.04 -0.05 -0.03 -0.15 0.15 0.19 0.01 0.13 -0.18 12 1 -0.02 -0.01 -0.03 0.02 0.05 -0.03 0.15 0.28 -0.25 13 1 -0.02 -0.07 -0.11 -0.17 0.17 0.30 -0.11 0.11 -0.33 14 6 -0.04 0.05 -0.03 0.15 0.15 -0.19 0.01 -0.13 -0.18 15 1 -0.02 0.07 -0.11 0.17 0.17 -0.30 -0.11 -0.11 -0.33 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 0.16 0.00 -0.19 0.00 0.27 0.00 -0.01 0.00 0.17 19 8 0.20 0.00 -0.04 0.00 0.28 0.00 -0.20 0.00 0.08 10 11 12 A A A Frequencies -- 366.2002 410.2191 442.5026 Red. masses -- 3.6329 2.5420 2.6365 Frc consts -- 0.2870 0.2520 0.3042 IR Inten -- 43.4864 0.5065 0.9953 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.02 -0.03 -0.03 0.02 -0.08 -0.08 0.01 0.10 2 6 0.05 0.00 0.04 0.03 0.14 -0.06 -0.01 0.10 0.08 3 6 0.05 0.00 0.04 -0.03 0.14 0.06 0.01 0.10 -0.08 4 6 0.06 0.02 -0.03 0.03 0.02 0.08 0.08 0.01 -0.10 5 6 0.03 0.00 0.03 0.06 -0.08 -0.09 -0.07 -0.07 0.14 6 6 0.03 0.00 0.03 -0.06 -0.08 0.09 0.07 -0.07 -0.14 7 1 0.10 -0.02 -0.13 -0.12 0.02 -0.15 -0.20 0.01 0.14 8 1 0.10 0.02 -0.13 0.12 0.02 0.15 0.20 0.01 -0.14 9 1 0.03 0.00 0.04 0.19 -0.14 -0.29 -0.22 -0.10 0.49 10 1 0.03 0.00 0.04 -0.19 -0.14 0.29 0.22 -0.10 -0.49 11 6 -0.07 0.22 -0.04 0.11 -0.04 0.07 0.11 -0.03 -0.02 12 1 0.05 0.46 -0.06 -0.06 -0.26 0.14 0.10 -0.13 -0.04 13 1 -0.27 0.21 -0.21 0.35 -0.06 0.18 0.21 -0.03 0.03 14 6 -0.07 -0.22 -0.04 -0.11 -0.04 -0.07 -0.11 -0.03 0.02 15 1 -0.27 -0.21 -0.21 -0.35 -0.06 -0.18 -0.21 -0.03 -0.03 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 0.00 0.00 -0.14 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.14 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 13 14 15 A A A Frequencies -- 449.2631 486.3329 558.3635 Red. masses -- 2.9829 4.8318 6.7789 Frc consts -- 0.3547 0.6733 1.2452 IR Inten -- 47.0977 0.3608 1.1511 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.03 -0.11 -0.16 0.11 -0.05 0.05 0.35 0.01 2 6 -0.10 -0.01 0.23 -0.18 -0.02 -0.09 -0.16 0.02 -0.05 3 6 -0.10 0.01 0.23 0.18 -0.02 0.09 -0.16 -0.02 -0.05 4 6 0.05 0.03 -0.11 0.16 0.11 0.05 0.05 -0.35 0.01 5 6 -0.04 0.00 0.03 0.14 0.13 0.10 0.25 -0.02 0.12 6 6 -0.04 0.00 0.03 -0.14 0.13 -0.10 0.25 0.02 0.12 7 1 0.24 -0.03 -0.49 -0.08 0.10 0.02 0.06 0.33 -0.03 8 1 0.24 0.03 -0.49 0.08 0.10 -0.02 0.06 -0.33 -0.03 9 1 0.01 -0.01 -0.06 0.17 -0.02 0.19 0.14 0.20 0.05 10 1 0.01 0.01 -0.06 -0.17 -0.02 -0.19 0.14 -0.20 0.05 11 6 0.00 -0.03 -0.04 -0.12 -0.17 -0.06 -0.14 -0.05 -0.08 12 1 0.02 0.09 -0.01 -0.28 -0.35 0.03 -0.15 -0.06 -0.08 13 1 0.05 -0.09 -0.30 0.09 -0.19 0.00 -0.12 -0.06 -0.10 14 6 0.00 0.03 -0.04 0.12 -0.17 0.06 -0.14 0.05 -0.08 15 1 0.05 0.09 -0.30 -0.09 -0.19 0.00 -0.12 0.06 -0.10 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 0.02 0.00 0.04 0.00 0.00 0.00 0.01 0.00 0.00 19 8 -0.04 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 16 17 18 A A A Frequencies -- 708.2462 729.4089 741.3004 Red. masses -- 3.1352 1.1332 1.0747 Frc consts -- 0.9266 0.3552 0.3480 IR Inten -- 0.0285 3.3458 0.0047 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 -0.04 -0.02 0.01 0.02 0.01 0.00 0.01 2 6 -0.12 0.03 0.26 0.00 0.00 0.01 -0.01 0.00 0.02 3 6 0.12 0.03 -0.26 0.00 0.00 0.01 0.01 0.00 -0.02 4 6 0.00 0.02 0.04 -0.02 -0.01 0.02 -0.01 0.00 -0.01 5 6 0.04 0.00 -0.06 -0.01 0.00 0.01 -0.02 -0.01 0.00 6 6 -0.04 0.00 0.06 -0.01 0.00 0.01 0.02 -0.01 0.00 7 1 0.20 0.01 -0.53 0.09 0.00 -0.22 -0.02 0.00 0.06 8 1 -0.20 0.01 0.53 0.09 0.00 -0.22 0.02 0.00 -0.06 9 1 0.06 -0.03 -0.07 0.09 0.00 -0.21 -0.02 0.01 -0.01 10 1 -0.06 -0.03 0.07 0.09 0.00 -0.21 0.02 0.01 0.01 11 6 0.02 -0.04 -0.03 0.02 -0.02 -0.05 -0.02 0.01 0.04 12 1 0.16 0.06 -0.12 0.27 -0.15 -0.32 -0.28 0.17 0.34 13 1 -0.02 -0.06 -0.17 -0.19 0.10 0.38 0.22 -0.13 -0.45 14 6 -0.02 -0.04 0.03 0.02 0.02 -0.05 0.02 0.01 -0.04 15 1 0.02 -0.06 0.17 -0.19 -0.10 0.38 -0.22 -0.13 0.45 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 0.00 0.00 -0.01 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.01 0.00 0.03 0.00 0.00 0.00 19 20 21 A A A Frequencies -- 813.0145 820.6270 859.5233 Red. masses -- 1.2593 5.6166 2.7383 Frc consts -- 0.4904 2.2285 1.1919 IR Inten -- 73.9769 2.3848 6.3431 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 0.06 -0.06 -0.22 -0.03 -0.09 0.14 -0.05 2 6 0.02 0.00 -0.05 0.11 -0.01 0.05 0.03 0.13 0.05 3 6 0.02 0.00 -0.05 -0.11 -0.01 -0.05 0.03 -0.13 0.05 4 6 -0.03 0.00 0.06 0.06 -0.22 0.03 -0.09 -0.14 -0.05 5 6 -0.02 0.00 0.05 0.27 0.16 0.13 -0.05 -0.03 -0.03 6 6 -0.02 0.00 0.05 -0.27 0.16 -0.13 -0.05 0.03 -0.03 7 1 0.12 0.00 -0.26 0.06 -0.20 0.09 -0.20 0.14 -0.09 8 1 0.12 0.00 -0.26 -0.06 -0.20 -0.09 -0.20 -0.14 -0.09 9 1 0.24 0.00 -0.49 0.29 0.05 0.14 -0.14 0.10 0.00 10 1 0.24 0.00 -0.49 -0.29 0.05 -0.14 -0.14 -0.10 0.00 11 6 0.00 0.03 0.02 0.14 0.05 0.08 0.10 0.10 0.03 12 1 -0.20 0.04 0.20 0.22 0.25 0.07 0.13 -0.14 -0.07 13 1 0.13 -0.02 -0.11 0.06 0.03 -0.09 0.53 0.03 -0.04 14 6 0.00 -0.03 0.02 -0.14 0.05 -0.08 0.10 -0.10 0.03 15 1 0.13 0.02 -0.11 -0.06 0.03 0.09 0.53 -0.03 -0.04 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 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 19 8 -0.01 0.00 -0.02 0.00 0.00 0.00 0.01 0.00 0.02 22 23 24 A A A Frequencies -- 894.3095 944.5347 955.8835 Red. masses -- 1.4650 1.5137 1.6193 Frc consts -- 0.6903 0.7957 0.8718 IR Inten -- 1.1302 5.6564 7.1859 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.03 -0.10 0.02 -0.06 0.05 -0.04 0.09 0.00 2 6 -0.03 0.00 0.06 -0.02 0.01 0.01 0.04 -0.02 -0.05 3 6 0.03 0.00 -0.06 -0.02 -0.01 0.01 -0.04 -0.02 0.05 4 6 -0.03 0.03 0.10 0.02 0.06 0.05 0.04 0.09 0.00 5 6 -0.03 -0.01 0.06 0.04 0.02 -0.02 0.02 -0.02 -0.03 6 6 0.03 -0.01 -0.06 0.04 -0.02 -0.02 -0.02 -0.02 0.03 7 1 -0.27 0.03 0.48 0.13 -0.06 -0.15 -0.05 0.08 -0.11 8 1 0.27 0.03 -0.48 0.13 0.06 -0.15 0.05 0.08 0.11 9 1 0.16 -0.03 -0.31 -0.04 -0.04 0.22 -0.03 -0.14 0.20 10 1 -0.16 -0.03 0.31 -0.04 0.04 0.22 0.03 -0.14 -0.20 11 6 0.01 -0.03 0.01 -0.05 0.07 -0.07 0.04 -0.07 0.07 12 1 0.14 0.08 -0.08 -0.30 -0.39 0.01 0.30 0.39 -0.01 13 1 -0.11 -0.02 -0.06 0.31 0.05 0.20 -0.33 -0.06 -0.21 14 6 -0.01 -0.03 -0.01 -0.05 -0.07 -0.07 -0.04 -0.07 -0.07 15 1 0.11 -0.02 0.06 0.31 -0.05 0.20 0.33 -0.06 0.21 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 -0.02 0.00 -0.01 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.01 0.00 0.03 0.00 0.00 0.00 25 26 27 A A A Frequencies -- 956.6696 976.2060 985.6466 Red. masses -- 1.6688 2.9053 1.6946 Frc consts -- 0.8999 1.6313 0.9700 IR Inten -- 21.3194 194.9249 0.0189 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.04 -0.08 0.04 0.00 -0.07 0.05 -0.01 -0.08 2 6 -0.01 0.00 0.01 -0.03 0.02 0.05 -0.01 0.00 0.03 3 6 -0.01 0.00 0.01 -0.03 -0.02 0.05 0.01 0.00 -0.03 4 6 0.06 0.04 -0.08 0.04 0.00 -0.07 -0.05 -0.01 0.08 5 6 -0.02 0.01 0.07 -0.02 0.01 0.04 0.06 0.00 -0.13 6 6 -0.02 -0.01 0.07 -0.02 -0.01 0.04 -0.06 0.00 0.13 7 1 -0.17 -0.03 0.43 -0.19 0.01 0.30 -0.15 -0.01 0.33 8 1 -0.17 0.03 0.43 -0.19 -0.01 0.30 0.15 -0.01 -0.33 9 1 0.19 -0.03 -0.32 0.08 0.01 -0.17 -0.26 0.03 0.51 10 1 0.19 0.03 -0.32 0.08 -0.01 -0.17 0.26 0.03 -0.51 11 6 -0.04 0.00 -0.02 0.03 0.05 -0.06 -0.01 0.01 -0.01 12 1 0.03 -0.21 -0.16 -0.25 -0.06 0.17 -0.02 -0.07 -0.03 13 1 0.18 -0.05 -0.07 -0.02 0.15 0.39 0.06 0.00 0.02 14 6 -0.04 0.00 -0.02 0.03 -0.05 -0.06 0.01 0.01 0.01 15 1 0.18 0.05 -0.07 -0.02 -0.15 0.39 -0.06 0.00 -0.02 16 1 0.03 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 -0.07 0.00 -0.04 0.19 0.00 0.09 0.00 0.00 0.00 19 8 0.03 0.00 0.09 -0.07 0.00 -0.20 0.00 0.00 0.00 28 29 30 A A A Frequencies -- 1025.1463 1049.1254 1103.5176 Red. masses -- 1.7307 1.1966 1.8017 Frc consts -- 1.0716 0.7760 1.2927 IR Inten -- 38.3306 2.1929 3.3076 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.03 0.02 0.00 0.01 -0.01 -0.02 -0.06 -0.01 2 6 0.01 0.00 -0.03 0.00 0.00 0.03 -0.01 0.04 -0.01 3 6 0.01 0.00 -0.03 0.00 0.00 -0.03 -0.01 -0.04 -0.01 4 6 0.01 0.03 0.02 0.00 0.01 0.01 -0.02 0.06 -0.01 5 6 0.01 0.00 0.00 0.01 0.00 0.00 0.08 0.15 0.03 6 6 0.01 0.00 0.00 -0.01 0.00 0.00 0.08 -0.15 0.03 7 1 0.09 -0.03 -0.05 -0.03 0.01 0.01 -0.53 -0.06 -0.27 8 1 0.09 0.03 -0.05 0.03 0.01 -0.01 -0.53 0.06 -0.27 9 1 0.02 -0.05 0.03 0.01 -0.03 0.02 -0.02 0.31 -0.01 10 1 0.02 0.05 0.03 -0.01 -0.03 -0.02 -0.02 -0.31 -0.01 11 6 -0.07 -0.02 0.04 0.06 -0.02 -0.06 0.00 -0.01 0.01 12 1 0.30 -0.19 -0.35 -0.32 0.22 0.38 0.05 0.03 -0.02 13 1 0.25 -0.15 -0.35 -0.29 0.11 0.31 -0.04 -0.01 -0.03 14 6 -0.07 0.02 0.04 -0.06 -0.02 0.06 0.00 0.01 0.01 15 1 0.25 0.15 -0.35 0.29 0.11 -0.31 -0.04 0.01 -0.03 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 0.11 0.00 0.05 0.00 0.00 0.00 0.00 0.00 0.00 19 8 -0.03 0.00 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 31 32 33 A A A Frequencies -- 1165.0158 1193.3618 1223.2040 Red. masses -- 1.3488 1.0583 17.7482 Frc consts -- 1.0786 0.8880 15.6460 IR Inten -- 11.2421 1.5618 220.8428 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.07 0.00 -0.02 -0.01 -0.01 0.00 -0.01 0.00 2 6 -0.04 0.07 -0.03 0.02 -0.04 0.01 0.00 0.00 0.01 3 6 0.04 0.07 0.03 0.02 0.04 0.01 0.00 0.00 0.01 4 6 0.00 -0.07 0.00 -0.02 0.01 -0.01 0.00 0.01 0.00 5 6 -0.01 0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.00 6 6 0.01 0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.00 7 1 -0.30 -0.06 -0.15 0.26 -0.02 0.13 0.00 -0.01 0.02 8 1 0.30 -0.06 0.15 0.26 0.02 0.13 0.00 0.01 0.02 9 1 -0.24 0.51 -0.11 -0.26 0.57 -0.13 -0.01 0.02 0.01 10 1 0.24 0.51 0.11 -0.26 -0.57 -0.13 -0.01 -0.02 0.01 11 6 -0.01 -0.05 0.01 -0.01 0.00 0.00 -0.02 -0.01 -0.01 12 1 0.03 0.05 -0.01 -0.01 -0.04 -0.01 0.13 -0.13 -0.19 13 1 -0.17 -0.03 -0.06 0.03 0.00 0.00 0.05 -0.02 -0.02 14 6 0.01 -0.05 -0.01 -0.01 0.00 0.00 -0.02 0.01 -0.01 15 1 0.17 -0.03 0.06 0.03 0.00 0.00 0.05 0.02 -0.02 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 -0.49 0.00 -0.20 19 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.15 0.00 -0.54 34 35 36 A A A Frequencies -- 1268.8151 1304.7078 1314.1256 Red. masses -- 1.3218 1.1456 1.1768 Frc consts -- 1.2537 1.1490 1.1974 IR Inten -- 0.0139 13.4110 56.0163 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.03 0.00 -0.04 0.03 -0.02 -0.01 -0.02 0.00 2 6 0.05 -0.08 0.03 -0.02 -0.05 0.00 -0.06 0.01 -0.03 3 6 -0.05 -0.08 -0.03 0.02 -0.05 0.00 -0.06 -0.01 -0.03 4 6 -0.01 0.03 0.00 0.04 0.03 0.02 -0.01 0.02 0.00 5 6 0.00 0.03 0.00 0.00 -0.02 0.00 0.01 0.05 0.01 6 6 0.00 0.03 0.00 0.00 -0.02 0.00 0.01 -0.05 0.01 7 1 -0.61 0.04 -0.29 0.00 0.02 0.00 0.18 -0.02 0.09 8 1 0.61 0.04 0.29 0.00 0.02 0.00 0.18 0.02 0.09 9 1 0.05 -0.07 0.02 -0.10 0.20 -0.05 0.05 -0.03 0.02 10 1 -0.05 -0.07 -0.02 0.10 0.20 0.05 0.05 0.03 0.02 11 6 0.00 0.03 -0.01 -0.01 0.00 -0.01 -0.02 -0.01 0.00 12 1 -0.05 -0.12 0.00 0.15 0.39 0.02 0.19 0.45 0.00 13 1 0.07 0.01 0.00 0.43 0.01 0.28 0.38 0.01 0.26 14 6 0.00 0.03 0.01 0.01 0.00 0.01 -0.02 0.01 0.00 15 1 -0.07 0.01 0.00 -0.43 0.01 -0.28 0.38 -0.01 0.26 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 -- 1354.7705 1381.9478 1449.3293 Red. masses -- 2.0053 1.9510 6.6482 Frc consts -- 2.1685 2.1952 8.2279 IR Inten -- 0.1101 1.9033 28.9144 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 -0.08 0.05 -0.06 0.00 -0.03 0.19 -0.11 0.10 2 6 -0.06 0.08 -0.04 -0.05 0.07 -0.02 -0.17 0.36 -0.08 3 6 0.06 0.08 0.04 -0.05 -0.07 -0.02 -0.17 -0.36 -0.08 4 6 -0.10 -0.08 -0.05 -0.06 0.00 -0.03 0.19 0.11 0.10 5 6 -0.04 0.07 -0.02 0.02 0.15 0.01 -0.03 -0.17 -0.02 6 6 0.04 0.07 0.02 0.02 -0.15 0.01 -0.03 0.17 -0.02 7 1 -0.19 -0.05 -0.09 0.47 -0.02 0.23 0.02 -0.04 0.00 8 1 0.19 -0.05 0.09 0.47 0.02 0.23 0.02 0.04 0.00 9 1 0.20 -0.45 0.10 0.13 -0.14 0.06 -0.22 0.31 -0.11 10 1 -0.20 -0.45 -0.10 0.13 0.14 0.06 -0.22 -0.31 -0.11 11 6 -0.06 -0.06 -0.01 0.07 0.04 0.03 0.04 -0.02 0.02 12 1 0.10 0.31 -0.02 -0.01 -0.21 -0.01 0.02 0.07 0.02 13 1 0.17 -0.04 0.14 -0.26 0.04 -0.17 -0.26 0.03 -0.10 14 6 0.06 -0.06 0.01 0.07 -0.04 0.03 0.04 0.02 0.02 15 1 -0.17 -0.04 -0.14 -0.26 -0.04 -0.17 -0.26 -0.03 -0.10 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 -- 1532.4423 1640.6281 1652.0259 Red. masses -- 7.0161 9.5787 9.8629 Frc consts -- 9.7076 15.1907 15.8594 IR Inten -- 73.3297 3.5653 2.3309 Atom AN X Y Z X Y Z X Y Z 1 6 -0.16 -0.05 -0.07 0.00 0.05 0.01 0.29 0.21 0.14 2 6 0.28 0.26 0.09 0.43 0.17 0.16 0.14 0.06 0.05 3 6 0.28 -0.26 0.09 -0.43 0.17 -0.16 0.14 -0.06 0.05 4 6 -0.16 0.05 -0.07 0.00 0.05 -0.01 0.29 -0.21 0.14 5 6 0.08 -0.02 0.04 0.08 -0.05 0.04 -0.28 0.32 -0.14 6 6 0.08 0.02 0.04 -0.08 -0.05 -0.04 -0.28 -0.32 -0.14 7 1 0.24 -0.04 0.09 0.09 0.03 0.03 0.04 0.18 0.01 8 1 0.24 0.04 0.09 -0.09 0.03 -0.03 0.04 -0.18 0.01 9 1 0.10 -0.08 0.04 0.00 0.12 0.01 -0.19 0.04 -0.10 10 1 0.10 0.08 0.04 0.00 0.12 -0.01 -0.19 -0.04 -0.10 11 6 -0.17 -0.19 -0.11 -0.31 -0.19 -0.11 -0.13 -0.07 -0.05 12 1 -0.24 0.21 0.14 -0.18 0.11 -0.07 -0.08 0.04 -0.04 13 1 -0.09 -0.12 0.06 0.06 -0.17 0.06 0.01 -0.06 0.03 14 6 -0.17 0.19 -0.11 0.31 -0.19 0.11 -0.13 0.07 -0.05 15 1 -0.09 0.12 0.06 -0.06 -0.17 -0.06 0.01 0.06 0.03 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 0.01 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 43 44 45 A A A Frequencies -- 1729.2856 2698.7274 2702.1285 Red. masses -- 9.5878 1.0940 1.0953 Frc consts -- 16.8928 4.6943 4.7117 IR Inten -- 0.4877 17.2368 90.0361 Atom AN X Y Z X Y Z X Y Z 1 6 0.37 0.16 0.18 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.10 0.00 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.10 0.00 0.04 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.37 0.16 -0.18 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.33 -0.22 0.16 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.33 -0.22 -0.16 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.08 0.17 -0.03 0.00 0.03 0.00 0.00 0.02 0.00 8 1 0.08 0.17 0.03 0.00 0.03 0.00 0.00 -0.02 0.00 9 1 0.03 0.27 0.02 -0.01 -0.01 0.00 0.00 0.00 0.00 10 1 -0.03 0.27 -0.02 0.01 -0.01 0.00 0.00 0.00 0.00 11 6 0.01 0.02 0.01 -0.03 0.04 -0.04 -0.03 0.04 -0.04 12 1 0.01 0.00 -0.02 0.39 -0.15 0.42 0.38 -0.14 0.41 13 1 -0.01 0.02 0.00 -0.07 -0.36 0.07 -0.07 -0.38 0.07 14 6 -0.01 0.02 -0.01 0.03 0.04 0.04 -0.03 -0.04 -0.04 15 1 0.01 0.02 0.00 0.07 -0.36 -0.07 -0.07 0.38 0.07 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 -- 2744.0353 2748.4191 2753.7103 Red. masses -- 1.0696 1.0690 1.0716 Frc consts -- 4.7450 4.7575 4.7877 IR Inten -- 43.4874 53.1452 58.9157 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 0.00 0.00 -0.04 0.00 0.00 -0.04 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 -0.03 0.00 0.00 0.04 0.00 0.00 -0.04 0.00 5 6 0.03 0.02 0.02 -0.03 -0.01 -0.01 -0.03 -0.02 -0.01 6 6 -0.03 0.02 -0.02 -0.03 0.01 -0.01 0.03 -0.02 0.01 7 1 0.01 0.46 0.00 0.01 0.57 0.00 0.01 0.51 0.00 8 1 -0.01 0.46 0.00 0.01 -0.57 0.00 -0.01 0.51 0.00 9 1 -0.42 -0.24 -0.21 0.33 0.19 0.16 0.36 0.20 0.17 10 1 0.42 -0.24 0.21 0.33 -0.19 0.16 -0.36 0.20 -0.17 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 12 1 -0.02 0.01 -0.02 -0.03 0.01 -0.03 -0.08 0.04 -0.09 13 1 0.00 0.01 0.00 0.00 -0.03 0.01 -0.02 -0.16 0.04 14 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 15 1 0.00 0.01 0.00 0.00 0.03 0.01 0.02 -0.16 -0.04 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 -- 2761.0130 2761.6555 2770.5861 Red. masses -- 1.0554 1.0757 1.0577 Frc consts -- 4.7403 4.8335 4.7838 IR Inten -- 421.1186 249.4045 21.1307 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 0.00 0.03 0.00 0.00 -0.02 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 -0.01 0.00 0.00 -0.03 0.00 0.00 0.02 0.00 5 6 -0.01 -0.01 0.00 -0.04 -0.02 -0.02 0.01 0.01 0.01 6 6 0.01 -0.01 0.00 -0.04 0.02 -0.02 0.01 -0.01 0.01 7 1 0.00 0.15 0.00 -0.01 -0.36 0.00 0.00 0.20 0.00 8 1 0.00 0.15 0.00 -0.01 0.36 0.00 0.00 -0.20 0.00 9 1 0.10 0.06 0.05 0.43 0.25 0.21 -0.16 -0.09 -0.08 10 1 -0.10 0.06 -0.05 0.43 -0.25 0.21 -0.16 0.09 -0.08 11 6 -0.02 -0.03 -0.01 -0.01 -0.01 -0.01 -0.02 -0.03 -0.01 12 1 0.23 -0.11 0.26 0.11 -0.05 0.12 0.23 -0.11 0.26 13 1 0.07 0.56 -0.12 0.03 0.23 -0.05 0.06 0.52 -0.12 14 6 0.02 -0.03 0.01 -0.01 0.01 -0.01 -0.02 0.03 -0.01 15 1 -0.07 0.56 0.12 0.03 -0.23 -0.05 0.06 -0.52 -0.12 16 1 -0.23 -0.11 -0.26 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 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 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 -- 900.003502574.091562756.86552 X 0.99977 0.00000 0.02126 Y 0.00000 1.00000 0.00000 Z -0.02126 0.00000 0.99977 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09624 0.03365 0.03142 Rotational constants (GHZ): 2.00526 0.70112 0.65464 1 imaginary frequencies ignored. Zero-point vibrational energy 345405.2 (Joules/Mol) 82.55382 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 105.93 111.83 140.93 215.69 237.91 (Kelvin) 327.49 347.34 413.88 526.88 590.21 636.66 646.39 699.72 803.36 1019.01 1049.46 1066.56 1169.75 1180.70 1236.66 1286.71 1358.97 1375.30 1376.43 1404.54 1418.12 1474.96 1509.46 1587.71 1676.20 1716.98 1759.92 1825.54 1877.18 1890.73 1949.21 1988.31 2085.26 2204.84 2360.49 2376.89 2488.05 3882.86 3887.76 3948.05 3954.36 3961.97 3972.48 3973.40 3986.25 Zero-point correction= 0.131558 (Hartree/Particle) Thermal correction to Energy= 0.141999 Thermal correction to Enthalpy= 0.142943 Thermal correction to Gibbs Free Energy= 0.095059 Sum of electronic and zero-point Energies= 0.135560 Sum of electronic and thermal Energies= 0.146000 Sum of electronic and thermal Enthalpies= 0.146944 Sum of electronic and thermal Free Energies= 0.099061 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 89.105 38.333 100.779 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 30.236 Vibrational 87.328 32.372 29.278 Vibration 1 0.599 1.966 4.054 Vibration 2 0.599 1.964 3.947 Vibration 3 0.603 1.951 3.495 Vibration 4 0.618 1.903 2.673 Vibration 5 0.624 1.885 2.488 Vibration 6 0.651 1.799 1.898 Vibration 7 0.658 1.777 1.792 Vibration 8 0.685 1.697 1.488 Vibration 9 0.739 1.542 1.096 Vibration 10 0.774 1.448 0.926 Vibration 11 0.802 1.377 0.819 Vibration 12 0.808 1.363 0.798 Vibration 13 0.842 1.280 0.693 Vibration 14 0.914 1.121 0.527 Q Log10(Q) Ln(Q) Total Bot 0.188726D-43 -43.724168 -100.678618 Total V=0 0.613949D+17 16.788132 38.656103 Vib (Bot) 0.243685D-57 -57.613171 -132.659228 Vib (Bot) 1 0.279976D+01 0.447121 1.029535 Vib (Bot) 2 0.265050D+01 0.423328 0.974748 Vib (Bot) 3 0.209596D+01 0.321383 0.740012 Vib (Bot) 4 0.135261D+01 0.131173 0.302037 Vib (Bot) 5 0.122056D+01 0.086558 0.199308 Vib (Bot) 6 0.866215D+00 -0.062375 -0.143623 Vib (Bot) 7 0.811699D+00 -0.090605 -0.208626 Vib (Bot) 8 0.665638D+00 -0.176762 -0.407009 Vib (Bot) 9 0.498442D+00 -0.302385 -0.696267 Vib (Bot) 10 0.431216D+00 -0.365305 -0.841145 Vib (Bot) 11 0.389888D+00 -0.409060 -0.941896 Vib (Bot) 12 0.381936D+00 -0.418009 -0.962502 Vib (Bot) 13 0.342020D+00 -0.465948 -1.072885 Vib (Bot) 14 0.278797D+00 -0.554712 -1.277271 Vib (V=0) 0.792738D+03 2.899130 6.675493 Vib (V=0) 1 0.334406D+01 0.524274 1.207186 Vib (V=0) 2 0.319725D+01 0.504776 1.162290 Vib (V=0) 3 0.265477D+01 0.424028 0.976360 Vib (V=0) 4 0.194207D+01 0.288264 0.663753 Vib (V=0) 5 0.181900D+01 0.259833 0.598287 Vib (V=0) 6 0.150016D+01 0.176139 0.405574 Vib (V=0) 7 0.145334D+01 0.162367 0.373864 Vib (V=0) 8 0.133251D+01 0.124671 0.287065 Vib (V=0) 9 0.120601D+01 0.081350 0.187314 Vib (V=0) 10 0.116026D+01 0.064557 0.148647 Vib (V=0) 11 0.113404D+01 0.054630 0.125790 Vib (V=0) 12 0.112919D+01 0.052766 0.121497 Vib (V=0) 13 0.110579D+01 0.043671 0.100557 Vib (V=0) 14 0.107248D+01 0.030387 0.069969 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.904666D+06 5.956488 13.715321 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000003519 0.000000685 0.000003424 2 6 0.000010170 0.000008104 -0.000004398 3 6 0.000008095 -0.000007596 -0.000003814 4 6 -0.000003378 -0.000000588 0.000003131 5 6 0.000001569 -0.000003962 -0.000000512 6 6 0.000001697 0.000003978 -0.000000594 7 1 -0.000000070 0.000000077 -0.000000144 8 1 -0.000000071 -0.000000090 -0.000000114 9 1 -0.000000115 -0.000000048 -0.000000058 10 1 -0.000000134 0.000000053 -0.000000070 11 6 -0.000015751 0.000000594 -0.000007130 12 1 0.000001548 -0.000000326 0.000002845 13 1 0.000000965 -0.000000819 0.000000923 14 6 -0.000013251 -0.000000515 -0.000006240 15 1 0.000000686 0.000000330 0.000000583 16 1 0.000001293 0.000000446 0.000002295 17 16 0.000008935 -0.000001049 0.000008278 18 8 0.000001486 0.000000242 -0.000000195 19 8 -0.000000156 0.000000484 0.000001792 ------------------------------------------------------------------- Cartesian Forces: Max 0.000015751 RMS 0.000004394 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000008748 RMS 0.000001793 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.04099 0.00609 0.00667 0.00731 0.00844 Eigenvalues --- 0.00852 0.01085 0.01490 0.01655 0.01704 Eigenvalues --- 0.01806 0.01998 0.02112 0.02234 0.02322 Eigenvalues --- 0.02566 0.02862 0.03017 0.03282 0.03590 Eigenvalues --- 0.03694 0.04569 0.06616 0.07902 0.10307 Eigenvalues --- 0.10514 0.10922 0.11043 0.11050 0.11630 Eigenvalues --- 0.14792 0.14917 0.15919 0.22737 0.23391 Eigenvalues --- 0.25951 0.26188 0.26916 0.27074 0.27523 Eigenvalues --- 0.27988 0.30574 0.35680 0.38931 0.42780 Eigenvalues --- 0.49749 0.52279 0.55780 0.59525 0.63731 Eigenvalues --- 0.70387 Eigenvectors required to have negative eigenvalues: R15 R19 D16 D24 D13 1 0.52912 0.52911 -0.29146 0.29145 -0.24289 D27 R16 R20 A29 R5 1 0.24289 0.11452 0.11452 -0.10809 -0.09879 Angle between quadratic step and forces= 116.04 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00003235 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75391 0.00000 0.00000 0.00000 0.00000 2.75391 R2 2.56041 0.00000 0.00000 0.00000 0.00000 2.56041 R3 2.05960 0.00000 0.00000 0.00000 0.00000 2.05960 R4 2.75871 0.00001 0.00000 -0.00001 -0.00001 2.75870 R5 2.59702 -0.00001 0.00000 0.00001 0.00001 2.59703 R6 2.75391 0.00000 0.00000 -0.00001 -0.00001 2.75391 R7 2.59701 -0.00001 0.00000 0.00002 0.00002 2.59703 R8 2.56041 0.00000 0.00000 0.00000 0.00000 2.56041 R9 2.05960 0.00000 0.00000 0.00000 0.00000 2.05960 R10 2.73629 0.00000 0.00000 0.00000 0.00000 2.73629 R11 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R12 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R13 2.05204 0.00000 0.00000 0.00000 0.00000 2.05203 R14 2.04847 0.00000 0.00000 0.00000 0.00000 2.04847 R15 4.47497 0.00001 0.00000 -0.00014 -0.00014 4.47484 R16 4.68531 0.00000 0.00000 -0.00004 -0.00004 4.68526 R17 2.04847 0.00000 0.00000 0.00000 0.00000 2.04847 R18 2.05203 0.00000 0.00000 0.00000 0.00000 2.05203 R19 4.47502 0.00001 0.00000 -0.00018 -0.00018 4.47484 R20 4.68532 0.00000 0.00000 -0.00005 -0.00005 4.68526 R21 2.69420 0.00000 0.00000 0.00001 0.00001 2.69421 R22 2.69084 0.00000 0.00000 0.00001 0.00001 2.69085 A1 2.11905 0.00000 0.00000 0.00000 0.00000 2.11904 A2 2.04452 0.00000 0.00000 0.00000 0.00000 2.04453 A3 2.11949 0.00000 0.00000 0.00000 0.00000 2.11949 A4 2.05909 0.00000 0.00000 0.00000 0.00000 2.05910 A5 2.11851 0.00000 0.00000 0.00001 0.00001 2.11851 A6 2.09116 0.00000 0.00000 -0.00002 -0.00002 2.09115 A7 2.05909 0.00000 0.00000 0.00001 0.00001 2.05910 A8 2.09117 0.00000 0.00000 -0.00002 -0.00002 2.09115 A9 2.11851 0.00000 0.00000 0.00001 0.00001 2.11851 A10 2.11905 0.00000 0.00000 0.00000 0.00000 2.11904 A11 2.04452 0.00000 0.00000 0.00000 0.00000 2.04453 A12 2.11949 0.00000 0.00000 0.00000 0.00000 2.11949 A13 2.10477 0.00000 0.00000 0.00000 0.00000 2.10477 A14 2.12273 0.00000 0.00000 0.00000 0.00000 2.12273 A15 2.05568 0.00000 0.00000 0.00000 0.00000 2.05568 A16 2.10477 0.00000 0.00000 0.00000 0.00000 2.10477 A17 2.12273 0.00000 0.00000 0.00000 0.00000 2.12273 A18 2.05568 0.00000 0.00000 0.00000 0.00000 2.05568 A19 2.16689 0.00000 0.00000 0.00000 0.00000 2.16689 A20 2.11521 0.00000 0.00000 -0.00001 -0.00001 2.11521 A21 1.59438 0.00000 0.00000 0.00003 0.00003 1.59440 A22 1.95092 0.00000 0.00000 -0.00001 -0.00001 1.95092 A23 1.97793 0.00000 0.00000 -0.00005 -0.00005 1.97789 A24 2.11522 0.00000 0.00000 -0.00001 -0.00001 2.11521 A25 2.16690 0.00000 0.00000 -0.00001 -0.00001 2.16689 A26 1.59436 0.00000 0.00000 0.00004 0.00004 1.59440 A27 1.95092 0.00000 0.00000 0.00000 0.00000 1.95092 A28 1.97793 0.00000 0.00000 -0.00005 -0.00005 1.97789 A29 1.27897 0.00000 0.00000 0.00003 0.00003 1.27900 A30 1.18659 0.00000 0.00000 0.00003 0.00003 1.18662 A31 1.86937 0.00000 0.00000 0.00003 0.00003 1.86940 A32 1.98243 0.00000 0.00000 -0.00002 -0.00002 1.98242 A33 1.18659 0.00000 0.00000 0.00003 0.00003 1.18662 A34 0.91241 0.00000 0.00000 0.00002 0.00002 0.91243 A35 1.47363 0.00000 0.00000 0.00003 0.00003 1.47366 A36 2.43126 0.00000 0.00000 -0.00001 -0.00001 2.43125 A37 1.86937 0.00000 0.00000 0.00004 0.00004 1.86940 A38 1.98240 0.00000 0.00000 0.00001 0.00001 1.98242 A39 1.47362 0.00000 0.00000 0.00003 0.00003 1.47366 A40 2.43123 0.00000 0.00000 0.00002 0.00002 2.43125 A41 2.24424 0.00000 0.00000 -0.00005 -0.00005 2.24419 D1 -0.02534 0.00000 0.00000 0.00000 0.00000 -0.02534 D2 -2.98488 0.00000 0.00000 0.00005 0.00005 -2.98483 D3 3.13340 0.00000 0.00000 0.00000 0.00000 3.13341 D4 0.17387 0.00000 0.00000 0.00005 0.00005 0.17392 D5 0.02600 0.00000 0.00000 0.00000 0.00000 0.02600 D6 -3.12068 0.00000 0.00000 0.00000 0.00000 -3.12068 D7 -3.13348 0.00000 0.00000 0.00000 0.00000 -3.13348 D8 0.00302 0.00000 0.00000 0.00000 0.00000 0.00302 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 -2.96250 0.00000 0.00000 0.00005 0.00005 -2.96244 D11 2.96249 0.00000 0.00000 -0.00004 -0.00004 2.96244 D12 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D13 -2.68414 0.00000 0.00000 0.00006 0.00006 -2.68408 D14 0.09460 0.00000 0.00000 0.00003 0.00003 0.09463 D15 2.16299 0.00000 0.00000 -0.00001 -0.00001 2.16298 D16 0.64280 0.00000 0.00000 0.00011 0.00011 0.64290 D17 -2.86165 0.00000 0.00000 0.00008 0.00008 -2.86157 D18 -0.79326 0.00000 0.00000 0.00004 0.00004 -0.79322 D19 0.02535 0.00000 0.00000 0.00000 0.00000 0.02534 D20 -3.13340 0.00000 0.00000 -0.00001 -0.00001 -3.13341 D21 2.98489 0.00000 0.00000 -0.00006 -0.00006 2.98483 D22 -0.17386 0.00000 0.00000 -0.00006 -0.00006 -0.17392 D23 2.86164 0.00000 0.00000 -0.00007 -0.00007 2.86157 D24 -0.64277 0.00000 0.00000 -0.00013 -0.00013 -0.64290 D25 0.79326 0.00000 0.00000 -0.00003 -0.00003 0.79322 D26 -0.09461 0.00000 0.00000 -0.00001 -0.00001 -0.09463 D27 2.68416 0.00000 0.00000 -0.00008 -0.00008 2.68408 D28 -2.16299 0.00000 0.00000 0.00002 0.00002 -2.16298 D29 -0.02600 0.00000 0.00000 0.00000 0.00000 -0.02600 D30 3.12068 0.00000 0.00000 0.00000 0.00000 3.12068 D31 3.13348 0.00000 0.00000 0.00000 0.00000 3.13348 D32 -0.00302 0.00000 0.00000 0.00000 0.00000 -0.00302 D33 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D34 -3.13669 0.00000 0.00000 0.00000 0.00000 -3.13670 D35 3.13669 0.00000 0.00000 0.00000 0.00000 3.13670 D36 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D37 0.87975 0.00000 0.00000 -0.00002 -0.00002 0.87973 D38 1.34681 0.00000 0.00000 -0.00001 -0.00001 1.34680 D39 2.68149 0.00000 0.00000 0.00002 0.00002 2.68151 D40 -1.02171 0.00000 0.00000 -0.00004 -0.00004 -1.02176 D41 3.06235 0.00000 0.00000 -0.00002 -0.00002 3.06233 D42 -2.75377 0.00000 0.00000 -0.00002 -0.00002 -2.75379 D43 -1.41909 0.00000 0.00000 0.00002 0.00002 -1.41907 D44 1.16089 0.00000 0.00000 -0.00005 -0.00005 1.16084 D45 -0.87975 0.00000 0.00000 0.00002 0.00002 -0.87973 D46 -1.34681 0.00000 0.00000 0.00001 0.00001 -1.34680 D47 -2.68150 0.00000 0.00000 -0.00002 -0.00002 -2.68151 D48 1.02175 0.00000 0.00000 0.00001 0.00001 1.02176 D49 -3.06235 0.00000 0.00000 0.00002 0.00002 -3.06233 D50 2.75377 0.00000 0.00000 0.00002 0.00002 2.75379 D51 1.41909 0.00000 0.00000 -0.00001 -0.00001 1.41907 D52 -1.16085 0.00000 0.00000 0.00001 0.00001 -1.16084 Item Value Threshold Converged? Maximum Force 0.000009 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000155 0.001800 YES RMS Displacement 0.000032 0.001200 YES Predicted change in Energy= 1.646199D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4573 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3549 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0899 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4598 -DE/DX = 0.0 ! ! R5 R(2,11) 1.3743 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4573 -DE/DX = 0.0 ! ! R7 R(3,14) 1.3743 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3549 -DE/DX = 0.0 ! ! R9 R(4,8) 1.0899 -DE/DX = 0.0 ! ! R10 R(5,6) 1.448 -DE/DX = 0.0 ! ! R11 R(5,9) 1.0895 -DE/DX = 0.0 ! ! R12 R(6,10) 1.0895 -DE/DX = 0.0 ! ! R13 R(11,12) 1.0859 -DE/DX = 0.0 ! ! R14 R(11,13) 1.084 -DE/DX = 0.0 ! ! R15 R(11,17) 2.3681 -DE/DX = 0.0 ! ! R16 R(12,17) 2.4794 -DE/DX = 0.0 ! ! R17 R(14,15) 1.084 -DE/DX = 0.0 ! ! R18 R(14,16) 1.0859 -DE/DX = 0.0 ! ! R19 R(14,17) 2.3681 -DE/DX = 0.0 ! ! R20 R(16,17) 2.4794 -DE/DX = 0.0 ! ! R21 R(17,18) 1.4257 -DE/DX = 0.0 ! ! R22 R(17,19) 1.4239 -DE/DX = 0.0 ! ! A1 A(2,1,6) 121.4123 -DE/DX = 0.0 ! ! A2 A(2,1,7) 117.1426 -DE/DX = 0.0 ! ! A3 A(6,1,7) 121.4376 -DE/DX = 0.0 ! ! A4 A(1,2,3) 117.9774 -DE/DX = 0.0 ! ! A5 A(1,2,11) 121.3816 -DE/DX = 0.0 ! ! A6 A(3,2,11) 119.8148 -DE/DX = 0.0 ! ! A7 A(2,3,4) 117.9772 -DE/DX = 0.0 ! ! A8 A(2,3,14) 119.8151 -DE/DX = 0.0 ! ! A9 A(4,3,14) 121.3814 -DE/DX = 0.0 ! ! A10 A(3,4,5) 121.4124 -DE/DX = 0.0 ! ! A11 A(3,4,8) 117.1425 -DE/DX = 0.0 ! ! A12 A(5,4,8) 121.4376 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.5942 -DE/DX = 0.0 ! ! A14 A(4,5,9) 121.6236 -DE/DX = 0.0 ! ! A15 A(6,5,9) 117.7816 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.5942 -DE/DX = 0.0 ! ! A17 A(1,6,10) 121.6236 -DE/DX = 0.0 ! ! A18 A(5,6,10) 117.7816 -DE/DX = 0.0 ! ! A19 A(2,11,12) 124.1538 -DE/DX = 0.0 ! ! A20 A(2,11,13) 121.1928 -DE/DX = 0.0 ! ! A21 A(2,11,17) 91.351 -DE/DX = 0.0 ! ! A22 A(12,11,13) 111.7796 -DE/DX = 0.0 ! ! A23 A(13,11,17) 113.3271 -DE/DX = 0.0 ! ! A24 A(3,14,15) 121.1929 -DE/DX = 0.0 ! ! A25 A(3,14,16) 124.1543 -DE/DX = 0.0 ! ! A26 A(3,14,17) 91.3503 -DE/DX = 0.0 ! ! A27 A(15,14,16) 111.7795 -DE/DX = 0.0 ! ! A28 A(15,14,17) 113.3271 -DE/DX = 0.0 ! ! A29 A(11,17,14) 73.2794 -DE/DX = 0.0 ! ! A30 A(11,17,16) 67.9868 -DE/DX = 0.0 ! ! A31 A(11,17,18) 107.1071 -DE/DX = 0.0 ! ! A32 A(11,17,19) 113.585 -DE/DX = 0.0 ! ! A33 A(12,17,14) 67.9865 -DE/DX = 0.0 ! ! A34 A(12,17,16) 52.277 -DE/DX = 0.0 ! ! A35 A(12,17,18) 84.4326 -DE/DX = 0.0 ! ! A36 A(12,17,19) 139.3011 -DE/DX = 0.0 ! ! A37 A(14,17,18) 107.1069 -DE/DX = 0.0 ! ! A38 A(14,17,19) 113.5833 -DE/DX = 0.0 ! ! A39 A(16,17,18) 84.4325 -DE/DX = 0.0 ! ! A40 A(16,17,19) 139.2993 -DE/DX = 0.0 ! ! A41 A(18,17,19) 128.5854 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -1.452 -DE/DX = 0.0 ! ! D2 D(6,1,2,11) -171.0209 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 179.5308 -DE/DX = 0.0 ! ! D4 D(7,1,2,11) 9.9618 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 1.4898 -DE/DX = 0.0 ! ! D6 D(2,1,6,10) -178.8019 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) -179.5352 -DE/DX = 0.0 ! ! D8 D(7,1,6,10) 0.1732 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -0.0002 -DE/DX = 0.0 ! ! D10 D(1,2,3,14) -169.7385 -DE/DX = 0.0 ! ! D11 D(11,2,3,4) 169.7379 -DE/DX = 0.0 ! ! D12 D(11,2,3,14) -0.0004 -DE/DX = 0.0 ! ! D13 D(1,2,11,12) -153.7899 -DE/DX = 0.0 ! ! D14 D(1,2,11,13) 5.4202 -DE/DX = 0.0 ! ! D15 D(1,2,11,17) 123.9301 -DE/DX = 0.0 ! ! D16 D(3,2,11,12) 36.8296 -DE/DX = 0.0 ! ! D17 D(3,2,11,13) -163.9603 -DE/DX = 0.0 ! ! D18 D(3,2,11,17) -45.4504 -DE/DX = 0.0 ! ! D19 D(2,3,4,5) 1.4522 -DE/DX = 0.0 ! ! D20 D(2,3,4,8) -179.5306 -DE/DX = 0.0 ! ! D21 D(14,3,4,5) 171.0214 -DE/DX = 0.0 ! ! D22 D(14,3,4,8) -9.9614 -DE/DX = 0.0 ! ! D23 D(2,3,14,15) 163.9597 -DE/DX = 0.0 ! ! D24 D(2,3,14,16) -36.8281 -DE/DX = 0.0 ! ! D25 D(2,3,14,17) 45.4503 -DE/DX = 0.0 ! ! D26 D(4,3,14,15) -5.421 -DE/DX = 0.0 ! ! D27 D(4,3,14,16) 153.7912 -DE/DX = 0.0 ! ! D28 D(4,3,14,17) -123.9304 -DE/DX = 0.0 ! ! D29 D(3,4,5,6) -1.4898 -DE/DX = 0.0 ! ! D30 D(3,4,5,9) 178.8019 -DE/DX = 0.0 ! ! D31 D(8,4,5,6) 179.5352 -DE/DX = 0.0 ! ! D32 D(8,4,5,9) -0.1731 -DE/DX = 0.0 ! ! D33 D(4,5,6,1) -0.0001 -DE/DX = 0.0 ! ! D34 D(4,5,6,10) -179.7194 -DE/DX = 0.0 ! ! D35 D(9,5,6,1) 179.7192 -DE/DX = 0.0 ! ! D36 D(9,5,6,10) -0.0001 -DE/DX = 0.0 ! ! D37 D(2,11,17,14) 50.4058 -DE/DX = 0.0 ! ! D38 D(2,11,17,16) 77.1664 -DE/DX = 0.0 ! ! D39 D(2,11,17,18) 153.6382 -DE/DX = 0.0 ! ! D40 D(2,11,17,19) -58.5399 -DE/DX = 0.0 ! ! D41 D(13,11,17,14) 175.4599 -DE/DX = 0.0 ! ! D42 D(13,11,17,16) -157.7795 -DE/DX = 0.0 ! ! D43 D(13,11,17,18) -81.3077 -DE/DX = 0.0 ! ! D44 D(13,11,17,19) 66.5143 -DE/DX = 0.0 ! ! D45 D(3,14,17,11) -50.4058 -DE/DX = 0.0 ! ! D46 D(3,14,17,12) -77.1666 -DE/DX = 0.0 ! ! D47 D(3,14,17,18) -153.6385 -DE/DX = 0.0 ! ! D48 D(3,14,17,19) 58.5419 -DE/DX = 0.0 ! ! D49 D(15,14,17,11) -175.4597 -DE/DX = 0.0 ! ! D50 D(15,14,17,12) 157.7795 -DE/DX = 0.0 ! ! D51 D(15,14,17,18) 81.3076 -DE/DX = 0.0 ! ! 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