Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 752. 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 22-Mar-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas4.cc.ic.ac.uk\jd2615\Desktop\Uni Third Year\TS\Tasks\Task 3\E\TS_ber ry_extra.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts) freq pm6 geom=connectivity gfprint integral=grid=ult rafine pop=full ---------------------------------------------------------------------- 1/5=1,10=4,14=-1,18=20,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,24=100,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=3,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,14=-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=1,14=-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 3.18338 0.5097 -0.00398 C 1.95029 0.34167 0.76788 C 1.24094 -0.93842 0.63816 C 1.8189 -1.95599 -0.24051 C 2.9729 -1.74513 -0.91122 C 3.66952 -0.47709 -0.78963 H 3.69649 1.46651 0.08935 H 1.27586 -2.89888 -0.32205 H 3.41091 -2.50374 -1.5565 H 4.59325 -0.35386 -1.35559 C 1.43295 1.38217 1.48185 H 0.67278 1.2642 2.24303 H 1.92111 2.34598 1.5281 C 0.02624 -1.13431 1.216 H -0.39131 -0.50418 1.99271 H -0.59124 -2.00827 1.01119 O -1.02289 0.39746 0.09014 S -0.41825 1.70999 -0.08227 O 0.17027 2.30235 -1.229 S -2.96778 -0.68622 -0.45122 O -3.6919 0.51097 -0.20252 O -2.72824 -1.84623 0.33566 Add virtual bond connecting atoms O17 and C14 Dist= 4.10D+00. Add virtual bond connecting atoms O17 and H15 Dist= 4.15D+00. Add virtual bond connecting atoms S20 and O17 Dist= 4.33D+00. Add virtual bond connecting atoms O22 and H16 Dist= 4.25D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4644 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3518 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0897 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4692 calculate D2E/DX2 analytically ! ! R5 R(2,11) 1.3638 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4634 calculate D2E/DX2 analytically ! ! R7 R(3,14) 1.3593 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.3513 calculate D2E/DX2 analytically ! ! R9 R(4,8) 1.0911 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.4519 calculate D2E/DX2 analytically ! ! R11 R(5,9) 1.088 calculate D2E/DX2 analytically ! ! R12 R(6,10) 1.0903 calculate D2E/DX2 analytically ! ! R13 R(11,12) 1.0822 calculate D2E/DX2 analytically ! ! R14 R(11,13) 1.0814 calculate D2E/DX2 analytically ! ! R15 R(14,15) 1.0838 calculate D2E/DX2 analytically ! ! R16 R(14,16) 1.0895 calculate D2E/DX2 analytically ! ! R17 R(14,17) 2.1713 calculate D2E/DX2 analytically ! ! R18 R(15,17) 2.1981 calculate D2E/DX2 analytically ! ! R19 R(16,22) 2.2471 calculate D2E/DX2 analytically ! ! R20 R(17,18) 1.4553 calculate D2E/DX2 analytically ! ! R21 R(17,20) 2.2913 calculate D2E/DX2 analytically ! ! R22 R(18,19) 1.4185 calculate D2E/DX2 analytically ! ! R23 R(20,21) 1.4211 calculate D2E/DX2 analytically ! ! R24 R(20,22) 1.422 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 121.6945 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 116.878 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 121.4262 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 117.3852 calculate D2E/DX2 analytically ! ! A5 A(1,2,11) 120.5172 calculate D2E/DX2 analytically ! ! A6 A(3,2,11) 121.8563 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 117.9153 calculate D2E/DX2 analytically ! ! A8 A(2,3,14) 121.2961 calculate D2E/DX2 analytically ! ! A9 A(4,3,14) 120.5276 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 121.7889 calculate D2E/DX2 analytically ! ! A11 A(3,4,8) 116.6914 calculate D2E/DX2 analytically ! ! A12 A(5,4,8) 121.518 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 120.2953 calculate D2E/DX2 analytically ! ! A14 A(4,5,9) 121.9635 calculate D2E/DX2 analytically ! ! A15 A(6,5,9) 117.741 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 120.9093 calculate D2E/DX2 analytically ! ! A17 A(1,6,10) 121.5913 calculate D2E/DX2 analytically ! ! A18 A(5,6,10) 117.4993 calculate D2E/DX2 analytically ! ! A19 A(2,11,12) 123.47 calculate D2E/DX2 analytically ! ! A20 A(2,11,13) 122.0816 calculate D2E/DX2 analytically ! ! A21 A(12,11,13) 112.5924 calculate D2E/DX2 analytically ! ! A22 A(3,14,15) 124.4105 calculate D2E/DX2 analytically ! ! A23 A(3,14,16) 122.8297 calculate D2E/DX2 analytically ! ! A24 A(3,14,17) 96.2975 calculate D2E/DX2 analytically ! ! A25 A(15,14,16) 112.5029 calculate D2E/DX2 analytically ! ! A26 A(16,14,17) 101.22 calculate D2E/DX2 analytically ! ! A27 A(14,16,22) 122.5242 calculate D2E/DX2 analytically ! ! A28 A(14,17,18) 119.7964 calculate D2E/DX2 analytically ! ! A29 A(14,17,20) 101.4779 calculate D2E/DX2 analytically ! ! A30 A(15,17,18) 110.6774 calculate D2E/DX2 analytically ! ! A31 A(15,17,20) 104.7374 calculate D2E/DX2 analytically ! ! A32 A(18,17,20) 138.6942 calculate D2E/DX2 analytically ! ! A33 A(17,18,19) 130.1464 calculate D2E/DX2 analytically ! ! A34 A(17,20,21) 89.5838 calculate D2E/DX2 analytically ! ! A35 A(17,20,22) 96.4358 calculate D2E/DX2 analytically ! ! A36 A(21,20,22) 132.5487 calculate D2E/DX2 analytically ! ! A37 A(16,22,20) 112.6666 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -1.1097 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,11) -175.5704 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 179.3036 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,11) 4.8428 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 0.7584 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,10) -179.3602 calculate D2E/DX2 analytically ! ! D7 D(7,1,6,5) -179.6735 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,10) 0.2079 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) 0.4948 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,14) -173.6655 calculate D2E/DX2 analytically ! ! D11 D(11,2,3,4) 174.8764 calculate D2E/DX2 analytically ! ! D12 D(11,2,3,14) 0.7161 calculate D2E/DX2 analytically ! ! D13 D(1,2,11,12) -165.159 calculate D2E/DX2 analytically ! ! D14 D(1,2,11,13) -1.8281 calculate D2E/DX2 analytically ! ! D15 D(3,2,11,12) 20.6325 calculate D2E/DX2 analytically ! ! D16 D(3,2,11,13) -176.0366 calculate D2E/DX2 analytically ! ! D17 D(2,3,4,5) 0.4742 calculate D2E/DX2 analytically ! ! D18 D(2,3,4,8) 179.998 calculate D2E/DX2 analytically ! ! D19 D(14,3,4,5) 174.6814 calculate D2E/DX2 analytically ! ! D20 D(14,3,4,8) -5.7948 calculate D2E/DX2 analytically ! ! D21 D(2,3,14,15) -16.084 calculate D2E/DX2 analytically ! ! D22 D(2,3,14,16) 170.179 calculate D2E/DX2 analytically ! ! D23 D(2,3,14,17) 62.4709 calculate D2E/DX2 analytically ! ! D24 D(4,3,14,15) 169.9071 calculate D2E/DX2 analytically ! ! D25 D(4,3,14,16) -3.8299 calculate D2E/DX2 analytically ! ! D26 D(4,3,14,17) -111.5379 calculate D2E/DX2 analytically ! ! D27 D(3,4,5,6) -0.8728 calculate D2E/DX2 analytically ! ! D28 D(3,4,5,9) 179.3035 calculate D2E/DX2 analytically ! ! D29 D(8,4,5,6) 179.6263 calculate D2E/DX2 analytically ! ! D30 D(8,4,5,9) -0.1974 calculate D2E/DX2 analytically ! ! D31 D(4,5,6,1) 0.257 calculate D2E/DX2 analytically ! ! D32 D(4,5,6,10) -179.6291 calculate D2E/DX2 analytically ! ! D33 D(9,5,6,1) -179.912 calculate D2E/DX2 analytically ! ! D34 D(9,5,6,10) 0.202 calculate D2E/DX2 analytically ! ! D35 D(3,14,16,22) -126.3719 calculate D2E/DX2 analytically ! ! D36 D(15,14,16,22) 59.2187 calculate D2E/DX2 analytically ! ! D37 D(17,14,16,22) -21.2385 calculate D2E/DX2 analytically ! ! D38 D(3,14,17,18) -45.3591 calculate D2E/DX2 analytically ! ! D39 D(3,14,17,20) 136.3145 calculate D2E/DX2 analytically ! ! D40 D(16,14,17,18) -170.6659 calculate D2E/DX2 analytically ! ! D41 D(16,14,17,20) 11.0077 calculate D2E/DX2 analytically ! ! D42 D(14,16,22,20) 31.6864 calculate D2E/DX2 analytically ! ! D43 D(14,17,18,19) 106.9071 calculate D2E/DX2 analytically ! ! D44 D(15,17,18,19) 137.1287 calculate D2E/DX2 analytically ! ! D45 D(20,17,18,19) -75.5782 calculate D2E/DX2 analytically ! ! D46 D(14,17,20,21) 140.0476 calculate D2E/DX2 analytically ! ! D47 D(14,17,20,22) 7.2271 calculate D2E/DX2 analytically ! ! D48 D(15,17,20,21) 110.7325 calculate D2E/DX2 analytically ! ! D49 D(15,17,20,22) -22.088 calculate D2E/DX2 analytically ! ! D50 D(18,17,20,21) -37.7519 calculate D2E/DX2 analytically ! ! D51 D(18,17,20,22) -170.5723 calculate D2E/DX2 analytically ! ! D52 D(17,20,22,16) -14.5958 calculate D2E/DX2 analytically ! ! D53 D(21,20,22,16) -109.9676 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 124 maximum allowed number of steps= 132. 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 3.183384 0.509697 -0.003975 2 6 0 1.950286 0.341671 0.767881 3 6 0 1.240938 -0.938417 0.638160 4 6 0 1.818901 -1.955994 -0.240505 5 6 0 2.972904 -1.745132 -0.911222 6 6 0 3.669518 -0.477094 -0.789628 7 1 0 3.696494 1.466511 0.089352 8 1 0 1.275857 -2.898877 -0.322049 9 1 0 3.410912 -2.503739 -1.556495 10 1 0 4.593249 -0.353858 -1.355588 11 6 0 1.432947 1.382169 1.481853 12 1 0 0.672784 1.264204 2.243025 13 1 0 1.921111 2.345978 1.528096 14 6 0 0.026240 -1.134308 1.215996 15 1 0 -0.391311 -0.504183 1.992706 16 1 0 -0.591244 -2.008266 1.011192 17 8 0 -1.022885 0.397456 0.090138 18 16 0 -0.418252 1.709986 -0.082274 19 8 0 0.170266 2.302353 -1.229001 20 16 0 -2.967777 -0.686219 -0.451215 21 8 0 -3.691902 0.510970 -0.202522 22 8 0 -2.728242 -1.846226 0.335663 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.464420 0.000000 3 C 2.506485 1.469227 0.000000 4 C 2.827966 2.512642 1.463406 0.000000 5 C 2.439601 2.867034 2.459894 1.351313 0.000000 6 C 1.351789 2.460075 2.854715 2.431762 1.451887 7 H 1.089718 2.185157 3.480607 3.917614 3.440840 8 H 3.918955 3.484818 2.183260 1.091135 2.134999 9 H 3.397482 3.953797 3.460568 2.136903 1.087986 10 H 2.135487 3.460944 3.943948 3.392235 2.181427 11 C 2.456201 1.363830 2.476652 3.776084 4.228272 12 H 3.452738 2.158501 2.783870 4.225066 4.929090 13 H 2.704164 2.143834 3.470140 4.652457 4.877881 14 C 3.762797 2.466024 1.359323 2.451570 3.685240 15 H 4.218191 2.774661 2.165084 3.461217 4.614184 16 H 4.649572 3.469983 2.154210 2.716298 4.058087 17 O 4.208819 3.049950 2.685103 3.704565 4.643246 18 S 3.797184 2.864441 3.207176 4.297592 4.911714 19 O 3.713918 3.316667 3.890401 4.672113 4.933346 20 S 6.282278 5.170116 4.354724 4.956714 6.051826 21 O 6.878152 5.727533 5.209643 6.037906 7.071909 22 O 6.372837 5.182888 4.082893 4.584815 5.836781 6 7 8 9 10 6 C 0.000000 7 H 2.133292 0.000000 8 H 3.437045 5.008527 0.000000 9 H 2.182258 4.307349 2.497689 0.000000 10 H 1.090310 2.491137 4.307019 2.461762 0.000000 11 C 3.690357 2.658913 4.648236 5.314526 4.588286 12 H 4.605379 3.717803 4.926920 6.010914 5.562211 13 H 4.049507 2.448557 5.598919 5.937505 4.769179 14 C 4.210455 4.637278 2.653456 4.584545 5.299030 15 H 4.922646 4.921030 3.724527 5.572428 6.006622 16 H 4.872528 5.595405 2.461054 4.780770 5.934449 17 O 4.853604 4.838948 4.039793 5.548593 5.847697 18 S 4.689726 4.125515 4.916209 5.881437 5.567398 19 O 4.490338 3.856290 5.394227 5.805821 5.160839 20 S 6.649206 7.024170 4.787585 6.724039 7.622170 21 O 7.450602 7.455645 6.026605 7.834008 8.409591 22 O 6.638685 7.232712 4.192072 6.457693 7.661052 11 12 13 14 15 11 C 0.000000 12 H 1.082195 0.000000 13 H 1.081374 1.799911 0.000000 14 C 2.895196 2.688060 3.974963 0.000000 15 H 2.673427 2.078978 3.699537 1.083829 0.000000 16 H 3.976672 3.718096 5.053569 1.089511 1.807100 17 O 2.989589 2.874277 3.812030 2.171295 2.198091 18 S 2.445587 2.606932 2.910395 3.158019 3.034602 19 O 3.128871 3.658585 3.266335 4.220118 4.309456 20 S 5.232719 4.931203 6.083841 3.456084 3.555849 21 O 5.464447 5.059501 6.153715 4.306241 4.091878 22 O 5.389970 4.987964 6.372829 2.978084 3.163561 16 17 18 19 20 16 H 0.000000 17 O 2.611925 0.000000 18 S 3.879561 1.455349 0.000000 19 O 4.917296 2.606217 1.418533 0.000000 20 S 3.087775 2.291292 3.518237 4.402707 0.000000 21 O 4.175372 2.687413 3.488393 4.379390 1.421079 22 O 2.247077 2.828893 4.261146 5.297191 1.422030 21 22 21 O 0.000000 22 O 2.602817 0.000000 Stoichiometry C8H8O4S2 Framework group C1[X(C8H8O4S2)] Deg. of freedom 60 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 3.183384 0.509697 -0.003975 2 6 0 1.950286 0.341671 0.767881 3 6 0 1.240938 -0.938417 0.638160 4 6 0 1.818901 -1.955994 -0.240505 5 6 0 2.972904 -1.745132 -0.911222 6 6 0 3.669518 -0.477094 -0.789628 7 1 0 3.696494 1.466511 0.089352 8 1 0 1.275857 -2.898877 -0.322049 9 1 0 3.410912 -2.503739 -1.556495 10 1 0 4.593249 -0.353859 -1.355588 11 6 0 1.432947 1.382169 1.481853 12 1 0 0.672784 1.264204 2.243025 13 1 0 1.921111 2.345978 1.528096 14 6 0 0.026240 -1.134308 1.215996 15 1 0 -0.391311 -0.504183 1.992706 16 1 0 -0.591244 -2.008266 1.011192 17 8 0 -1.022885 0.397456 0.090138 18 16 0 -0.418252 1.709986 -0.082274 19 8 0 0.170266 2.302353 -1.229001 20 16 0 -2.967777 -0.686219 -0.451215 21 8 0 -3.691902 0.510970 -0.202522 22 8 0 -2.728242 -1.846226 0.335663 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9254003 0.3783898 0.3094027 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 6.015724148633 0.963186914916 -0.007511645631 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 3.685506604996 0.645664001804 1.451084808394 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 2.345032933987 -1.773351623332 1.205947644710 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 3.437224545555 -3.696293570927 -0.454488567842 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 5.617974208010 -3.297822335712 -1.721960010513 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 6.934384104390 -0.901577908307 -1.492180651111 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 6.985361687698 2.771303247604 0.168850825173 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 2.411019946802 -5.478084123758 -0.608584395622 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 6.445689242773 -4.731381882829 -2.941349261458 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 8.679982735843 -0.668695775979 -2.561690053278 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 2.707877754413 2.611920351763 2.800296354943 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 1.271377847962 2.388998938012 4.238702974964 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 3.630374186559 4.433255323001 2.887682960506 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 0.049586346447 -2.143531758271 2.297899434432 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 -0.739470582706 -0.952768007645 3.765668619106 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 -1.117289453895 -3.795072924710 1.910875963513 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 O17 Shell 17 SP 6 bf 41 - 44 -1.932972321737 0.751082880690 0.170336149914 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 S18 Shell 18 SPD 6 bf 45 - 53 -0.790381317206 3.231405018871 -0.155475312109 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 O19 Shell 19 SP 6 bf 54 - 57 0.321756627994 4.350816318759 -2.322475291295 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 S20 Shell 20 SPD 6 bf 58 - 66 -5.608285744412 -1.296765754997 -0.852672761302 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 O21 Shell 21 SP 6 bf 67 - 70 -6.976683476413 0.965593707681 -0.382711100137 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 O22 Shell 22 SP 6 bf 71 - 74 -5.155630392811 -3.488861338039 0.634311158691 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 76 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 456 primitive gaussians, 76 cartesian basis functions 38 alpha electrons 38 beta electrons nuclear repulsion energy 510.6632046615 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= 74 RedAO= F EigKep= 0.00D+00 NBF= 74 NBsUse= 74 1.00D-04 EigRej= 0.00D+00 NBFU= 74 Nonelectrostatic core Hamiltonian diagonalized for initial guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1924339. 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) = -0.117857089425 A.U. after 22 cycles NFock= 21 Conv=0.62D-08 -V/T= 0.9973 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 38 NBE= 38 NFC= 0 NFV= 0 NROrb= 74 NOA= 38 NOB= 38 NVA= 36 NVB= 36 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 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=1111111111111111111111 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=1897461. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.12D-02 Max=1.87D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=4.75D-03 Max=1.26D-01 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=9.45D-04 Max=1.03D-02 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=2.76D-04 Max=4.22D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.04D-04 Max=1.27D-03 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=2.90D-05 Max=3.10D-04 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=9.49D-06 Max=1.13D-04 NDo= 69 LinEq1: Iter= 7 NonCon= 66 RMS=2.40D-06 Max=3.03D-05 NDo= 69 LinEq1: Iter= 8 NonCon= 66 RMS=6.67D-07 Max=7.91D-06 NDo= 69 LinEq1: Iter= 9 NonCon= 57 RMS=2.21D-07 Max=2.37D-06 NDo= 69 LinEq1: Iter= 10 NonCon= 25 RMS=6.00D-08 Max=6.40D-07 NDo= 69 LinEq1: Iter= 11 NonCon= 5 RMS=1.44D-08 Max=1.47D-07 NDo= 69 LinEq1: Iter= 12 NonCon= 0 RMS=4.21D-09 Max=5.48D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 12 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.18505 -1.16684 -1.10662 -1.09562 -1.08972 Alpha occ. eigenvalues -- -1.02030 -0.99372 -0.90664 -0.84773 -0.77527 Alpha occ. eigenvalues -- -0.76207 -0.72658 -0.71852 -0.63660 -0.61673 Alpha occ. eigenvalues -- -0.59755 -0.58457 -0.57377 -0.54943 -0.53341 Alpha occ. eigenvalues -- -0.53167 -0.52961 -0.52882 -0.52413 -0.50866 Alpha occ. eigenvalues -- -0.49729 -0.48777 -0.45783 -0.45408 -0.44613 Alpha occ. eigenvalues -- -0.43543 -0.42783 -0.42462 -0.40821 -0.38876 Alpha occ. eigenvalues -- -0.35947 -0.33659 -0.31832 Alpha virt. eigenvalues -- -0.04069 -0.02743 -0.00372 0.01469 0.02846 Alpha virt. eigenvalues -- 0.03256 0.03662 0.08597 0.09044 0.11315 Alpha virt. eigenvalues -- 0.13588 0.13850 0.15229 0.16446 0.17933 Alpha virt. eigenvalues -- 0.18588 0.19138 0.20322 0.20602 0.21129 Alpha virt. eigenvalues -- 0.21304 0.21828 0.21985 0.22122 0.22336 Alpha virt. eigenvalues -- 0.23042 0.26315 0.27281 0.27855 0.28377 Alpha virt. eigenvalues -- 0.30172 0.31220 0.31408 0.31896 0.32444 Alpha virt. eigenvalues -- 0.35352 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.18505 -1.16684 -1.10662 -1.09562 -1.08972 1 1 C 1S 0.02307 0.00176 0.17604 -0.27513 0.11754 2 1PX -0.01361 -0.00103 -0.04258 0.04831 -0.01698 3 1PY -0.00080 -0.00032 -0.04985 0.08162 -0.03549 4 1PZ 0.00484 0.00033 0.00498 0.00548 -0.00479 5 2 C 1S 0.06484 0.00541 0.25250 -0.30229 0.11309 6 1PX -0.02410 -0.00222 -0.01940 -0.01779 0.01534 7 1PY 0.01254 -0.00010 -0.03045 0.04476 -0.01731 8 1PZ -0.00274 -0.00002 -0.01377 0.03809 -0.01851 9 3 C 1S 0.04237 0.00764 0.25384 -0.29094 0.09722 10 1PX -0.00485 -0.00320 0.00976 -0.05414 0.03346 11 1PY 0.02077 0.00069 0.03427 -0.01796 0.00611 12 1PZ 0.00082 0.00049 -0.00749 0.02982 -0.01630 13 4 C 1S 0.01280 0.00304 0.17732 -0.26832 0.10689 14 1PX -0.00130 -0.00101 0.01659 -0.04406 0.02418 15 1PY 0.00830 0.00104 0.05981 -0.08045 0.03129 16 1PZ 0.00292 0.00085 0.01510 -0.00879 -0.00060 17 5 C 1S 0.00796 0.00115 0.15190 -0.25697 0.11194 18 1PX -0.00288 -0.00059 -0.03135 0.04460 -0.01685 19 1PY 0.00382 0.00033 0.04011 -0.06421 0.02793 20 1PZ 0.00307 0.00049 0.03909 -0.05970 0.02442 21 6 C 1S 0.00973 0.00096 0.15437 -0.26328 0.11671 22 1PX -0.00566 -0.00057 -0.05254 0.08129 -0.03415 23 1PY 0.00178 0.00003 0.00009 0.00197 -0.00097 24 1PZ 0.00380 0.00036 0.03517 -0.05377 0.02263 25 7 H 1S 0.00865 0.00056 0.05359 -0.08480 0.03641 26 8 H 1S 0.00338 0.00146 0.05552 -0.08276 0.03122 27 9 H 1S 0.00143 0.00024 0.04208 -0.07470 0.03325 28 10 H 1S 0.00190 0.00018 0.04328 -0.07753 0.03519 29 11 C 1S 0.06640 0.00456 0.14035 -0.13086 0.04239 30 1PX -0.01688 -0.00111 0.00783 -0.03566 0.01700 31 1PY -0.01120 -0.00149 -0.06420 0.05975 -0.02019 32 1PZ -0.02910 -0.00151 -0.03352 0.04290 -0.01591 33 12 H 1S 0.03123 0.00267 0.06357 -0.04010 0.00967 34 13 H 1S 0.02404 0.00136 0.04083 -0.04644 0.01610 35 14 C 1S 0.02579 0.01392 0.15539 -0.12792 0.01657 36 1PX 0.01079 -0.00454 0.05483 -0.07010 0.03129 37 1PY 0.01594 0.00076 0.03574 -0.00325 0.00042 38 1PZ -0.00651 -0.00249 -0.03098 0.02951 -0.00678 39 15 H 1S 0.01707 0.00873 0.07200 -0.03804 -0.00143 40 16 H 1S 0.00463 0.01259 0.04847 -0.04643 -0.00644 41 17 O 1S 0.34824 0.05859 0.51084 0.36273 -0.19410 42 1PX 0.10472 -0.02455 0.07929 0.03182 -0.03209 43 1PY 0.18941 -0.00034 0.13746 0.12373 -0.05195 44 1PZ -0.05398 -0.00737 0.00700 -0.01808 0.00229 45 18 S 1S 0.61250 0.04051 0.04705 0.07362 -0.04509 46 1PX 0.05180 -0.00797 -0.15304 -0.12890 0.05590 47 1PY -0.07450 -0.01390 -0.29744 -0.17806 0.09496 48 1PZ -0.21976 -0.01152 0.19944 0.07982 -0.04331 49 1D 0 0.01101 0.00011 -0.04981 -0.03033 0.01517 50 1D+1 -0.05018 -0.00260 0.02562 0.00859 -0.00411 51 1D-1 -0.06034 -0.00262 0.01855 0.00617 -0.00212 52 1D+2 -0.02955 -0.00068 -0.02911 -0.02221 0.01242 53 1D-2 0.05942 0.00453 0.01798 0.02177 -0.01033 54 19 O 1S 0.53144 0.02553 -0.44730 -0.21831 0.10786 55 1PX -0.12005 -0.00723 0.05412 0.01269 -0.00719 56 1PY -0.14327 -0.00875 0.03382 0.00975 -0.00292 57 1PZ 0.21728 0.01030 -0.11266 -0.05280 0.02409 58 20 S 1S -0.04231 0.62454 -0.01502 -0.00564 -0.00017 59 1PX 0.00815 -0.09198 0.00895 -0.05960 -0.17022 60 1PY 0.01242 0.01447 0.03352 0.18111 0.39908 61 1PZ -0.01620 0.20615 -0.00758 -0.04080 -0.09299 62 1D 0 0.00232 -0.03837 -0.00013 -0.01009 -0.02487 63 1D+1 -0.00124 0.00209 -0.00123 -0.00827 -0.01854 64 1D-1 0.00317 -0.03703 0.00492 0.02713 0.06204 65 1D+2 0.00354 -0.06629 0.00226 0.00491 0.01061 66 1D-2 0.00347 -0.06896 0.00028 -0.01187 -0.03138 67 21 O 1S -0.01972 0.45295 0.01701 0.22276 0.53883 68 1PX -0.00526 0.12706 0.00592 0.04038 0.08830 69 1PY 0.01356 -0.22960 0.00080 -0.05295 -0.13440 70 1PZ -0.00038 -0.01674 -0.00163 -0.02007 -0.04770 71 22 O 1S -0.03881 0.44434 -0.04593 -0.23887 -0.53769 72 1PX 0.00448 -0.05861 0.00742 0.00749 0.01589 73 1PY -0.01845 0.22343 -0.01395 -0.05789 -0.12781 74 1PZ 0.01049 -0.11841 0.01176 0.04770 0.10627 6 7 8 9 10 O O O O O Eigenvalues -- -1.02030 -0.99372 -0.90664 -0.84773 -0.77527 1 1 C 1S 0.13971 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0.000000 0.000000 0.000000 0.000000 0.826847 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 S 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 20 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 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 0.826516 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.141644 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.847086 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.825917 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.676673 0.000000 18 S 0.000000 0.000000 0.000000 0.000000 0.000000 4.772537 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 18 S 0.000000 0.000000 0.000000 0.000000 19 O 6.584580 0.000000 0.000000 0.000000 20 S 0.000000 4.777060 0.000000 0.000000 21 O 0.000000 0.000000 6.632331 0.000000 22 O 0.000000 0.000000 0.000000 6.636149 Mulliken charges: 1 1 C -0.247518 2 C 0.187324 3 C -0.127426 4 C -0.081847 5 C -0.210490 6 C -0.056725 7 H 0.162318 8 H 0.147989 9 H 0.154564 10 H 0.143154 11 C -0.524003 12 H 0.173153 13 H 0.173484 14 C -0.141644 15 H 0.152914 16 H 0.174083 17 O -0.676673 18 S 1.227463 19 O -0.584580 20 S 1.222940 21 O -0.632331 22 O -0.636149 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.085200 2 C 0.187324 3 C -0.127426 4 C 0.066142 5 C -0.055926 6 C 0.086429 11 C -0.177366 14 C 0.185353 17 O -0.676673 18 S 1.227463 19 O -0.584580 20 S 1.222940 21 O -0.632331 22 O -0.636149 APT charges: 1 1 C -0.247518 2 C 0.187324 3 C -0.127426 4 C -0.081847 5 C -0.210490 6 C -0.056725 7 H 0.162318 8 H 0.147989 9 H 0.154564 10 H 0.143154 11 C -0.524003 12 H 0.173153 13 H 0.173484 14 C -0.141644 15 H 0.152914 16 H 0.174083 17 O -0.676673 18 S 1.227463 19 O -0.584580 20 S 1.222940 21 O -0.632331 22 O -0.636149 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.085200 2 C 0.187324 3 C -0.127426 4 C 0.066142 5 C -0.055926 6 C 0.086429 11 C -0.177366 14 C 0.185353 17 O -0.676673 18 S 1.227463 19 O -0.584580 20 S 1.222940 21 O -0.632331 22 O -0.636149 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.9196 Y= -0.2480 Z= 0.1892 Tot= 1.9448 N-N= 5.106632046615D+02 E-N=-9.281626568921D+02 KE=-4.429555268197D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.185049 -0.926657 2 O -1.166840 -0.912030 3 O -1.106625 -0.975833 4 O -1.095617 -1.023091 5 O -1.089717 -0.902027 6 O -1.020296 -1.036415 7 O -0.993722 -1.022945 8 O -0.906640 -0.928044 9 O -0.847730 -0.876643 10 O -0.775269 -0.793458 11 O -0.762072 -0.653754 12 O -0.726579 -0.682203 13 O -0.718521 -0.657617 14 O -0.636603 -0.639763 15 O -0.616734 -0.584009 16 O -0.597552 -0.606077 17 O -0.584566 -0.480528 18 O -0.573770 -0.449697 19 O -0.549432 -0.430244 20 O -0.533409 -0.394882 21 O -0.531666 -0.535090 22 O -0.529608 -0.406692 23 O -0.528823 -0.472126 24 O -0.524129 -0.413288 25 O -0.508660 -0.517233 26 O -0.497287 -0.489007 27 O -0.487774 -0.466427 28 O -0.457830 -0.440759 29 O -0.454084 -0.347444 30 O -0.446133 -0.329487 31 O -0.435426 -0.425578 32 O -0.427829 -0.279357 33 O -0.424619 -0.310341 34 O -0.408209 -0.401776 35 O -0.388760 -0.399887 36 O -0.359467 -0.311973 37 O -0.336588 -0.263681 38 O -0.318325 -0.361716 39 V -0.040690 -0.279238 40 V -0.027433 -0.214893 41 V -0.003724 -0.146247 42 V 0.014690 -0.119336 43 V 0.028463 -0.285999 44 V 0.032557 -0.096579 45 V 0.036622 -0.261649 46 V 0.085973 -0.113499 47 V 0.090437 -0.199246 48 V 0.113154 -0.034783 49 V 0.135878 -0.235870 50 V 0.138502 -0.230357 51 V 0.152293 -0.246944 52 V 0.164456 -0.213923 53 V 0.179334 -0.225371 54 V 0.185880 -0.227099 55 V 0.191381 -0.231260 56 V 0.203217 -0.237557 57 V 0.206019 -0.256268 58 V 0.211286 -0.261877 59 V 0.213042 -0.256875 60 V 0.218275 -0.274457 61 V 0.219852 -0.239055 62 V 0.221224 -0.239203 63 V 0.223359 -0.250961 64 V 0.230423 -0.264569 65 V 0.263147 -0.087697 66 V 0.272814 -0.144761 67 V 0.278555 -0.118596 68 V 0.283771 -0.128627 69 V 0.301718 -0.071080 70 V 0.312198 -0.131332 71 V 0.314075 -0.074228 72 V 0.318960 -0.090615 73 V 0.324442 -0.114020 74 V 0.353517 -0.051204 Total kinetic energy from orbitals=-4.429555268197D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 112.214 1.383 155.598 -29.723 -5.463 71.014 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 0.000000055 0.000000358 0.000000038 2 6 -0.000000364 -0.000002021 -0.000000761 3 6 -0.000000800 0.000002547 0.000001012 4 6 0.000000040 -0.000000444 -0.000000223 5 6 -0.000000066 -0.000000250 -0.000000318 6 6 0.000000066 0.000000009 0.000000278 7 1 -0.000000091 0.000000157 -0.000000142 8 1 0.000000313 0.000000144 0.000000122 9 1 -0.000000021 0.000000090 0.000000103 10 1 0.000000053 0.000000008 -0.000000065 11 6 -0.001356162 0.000238399 -0.001145158 12 1 -0.000000112 0.000000097 0.000000741 13 1 0.000000321 0.000000234 0.000000177 14 6 0.003752390 -0.005479536 0.004026164 15 1 0.000001125 0.000001487 -0.000000368 16 1 -0.000000661 -0.000000405 0.000000386 17 8 -0.003750149 0.005478925 -0.004026907 18 16 0.001354134 -0.000238377 0.001144112 19 8 0.000000221 -0.000000281 0.000000821 20 16 -0.000003429 -0.000001073 0.000002717 21 8 0.000003639 -0.000004385 -0.000000308 22 8 -0.000000502 0.000004317 -0.000002422 ------------------------------------------------------------------- Cartesian Forces: Max 0.005479536 RMS 0.001387285 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004550290 RMS 0.000806090 Search for a saddle point. Step number 1 out of a maximum of 124 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.01319 0.00060 0.00092 0.00370 0.00406 Eigenvalues --- 0.00536 0.00821 0.00983 0.01032 0.01054 Eigenvalues --- 0.01202 0.01424 0.01733 0.01970 0.02038 Eigenvalues --- 0.02105 0.02237 0.02309 0.02411 0.02723 Eigenvalues --- 0.03031 0.03104 0.03147 0.04256 0.04820 Eigenvalues --- 0.07745 0.07817 0.08830 0.10333 0.10541 Eigenvalues --- 0.10735 0.10938 0.11132 0.11225 0.14742 Eigenvalues --- 0.14815 0.16290 0.17017 0.19756 0.23217 Eigenvalues --- 0.25209 0.25353 0.26219 0.26685 0.27023 Eigenvalues --- 0.27597 0.28004 0.28190 0.38944 0.39827 Eigenvalues --- 0.41778 0.44030 0.46028 0.48596 0.52658 Eigenvalues --- 0.54984 0.64830 0.69355 0.70855 0.77015 Eigenvectors required to have negative eigenvalues: R17 D15 D13 D21 R18 1 -0.59822 0.36753 0.27764 -0.27671 -0.22715 D24 A33 D36 R20 A32 1 -0.21667 -0.16010 0.13368 0.12822 -0.12458 RFO step: Lambda0=4.703662687D-04 Lambda=-1.71624208D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07828544 RMS(Int)= 0.00277306 Iteration 2 RMS(Cart)= 0.00293721 RMS(Int)= 0.00088552 Iteration 3 RMS(Cart)= 0.00001769 RMS(Int)= 0.00088537 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00088537 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76735 -0.00006 0.00000 -0.01350 -0.01347 2.75388 R2 2.55451 0.00010 0.00000 0.00666 0.00666 2.56117 R3 2.05927 0.00000 0.00000 0.00053 0.00053 2.05980 R4 2.77644 -0.00072 0.00000 -0.01812 -0.01809 2.75835 R5 2.57726 0.00010 0.00000 0.03080 0.03080 2.60807 R6 2.76544 -0.00009 0.00000 -0.00631 -0.00631 2.75913 R7 2.56875 -0.00069 0.00000 0.01180 0.01180 2.58055 R8 2.55361 0.00007 0.00000 0.00459 0.00456 2.55817 R9 2.06195 0.00000 0.00000 0.00036 0.00036 2.06231 R10 2.74367 0.00017 0.00000 -0.00750 -0.00754 2.73613 R11 2.05599 0.00000 0.00000 0.00036 0.00036 2.05636 R12 2.06039 0.00000 0.00000 0.00119 0.00119 2.06157 R13 2.04505 0.00000 0.00000 0.00789 0.00789 2.05295 R14 2.04350 0.00000 0.00000 0.00548 0.00548 2.04898 R15 2.04814 -0.00009 0.00000 0.00165 0.00173 2.04987 R16 2.05888 -0.00014 0.00000 0.00184 0.00197 2.06084 R17 4.10315 0.00455 0.00000 0.04275 0.04234 4.14550 R18 4.15379 0.00082 0.00000 -0.00942 -0.00939 4.14440 R19 4.24636 0.00069 0.00000 -0.04906 -0.04859 4.19777 R20 2.75021 0.00021 0.00000 0.03787 0.03787 2.78808 R21 4.32991 -0.00024 0.00000 -0.06844 -0.06878 4.26114 R22 2.68064 0.00000 0.00000 0.02046 0.02046 2.70110 R23 2.68545 -0.00001 0.00000 0.00324 0.00324 2.68869 R24 2.68725 0.00096 0.00000 0.00673 0.00695 2.69419 A1 2.12397 -0.00020 0.00000 -0.00372 -0.00367 2.12030 A2 2.03991 0.00010 0.00000 0.00578 0.00575 2.04566 A3 2.11929 0.00010 0.00000 -0.00203 -0.00206 2.11723 A4 2.04876 0.00012 0.00000 0.00542 0.00533 2.05408 A5 2.10342 0.00072 0.00000 0.00220 0.00196 2.10538 A6 2.12679 -0.00090 0.00000 -0.01061 -0.01082 2.11597 A7 2.05801 0.00033 0.00000 0.00343 0.00346 2.06147 A8 2.11702 -0.00184 0.00000 -0.00567 -0.00574 2.11128 A9 2.10360 0.00147 0.00000 0.00079 0.00072 2.10433 A10 2.12562 -0.00027 0.00000 -0.00339 -0.00339 2.12222 A11 2.03665 0.00014 0.00000 0.00382 0.00382 2.04047 A12 2.12089 0.00014 0.00000 -0.00044 -0.00044 2.12045 A13 2.09955 0.00000 0.00000 -0.00190 -0.00194 2.09761 A14 2.12866 0.00000 0.00000 -0.00168 -0.00166 2.12700 A15 2.05497 0.00000 0.00000 0.00357 0.00358 2.05855 A16 2.11026 0.00002 0.00000 0.00012 0.00011 2.11037 A17 2.12217 -0.00001 0.00000 -0.00323 -0.00322 2.11894 A18 2.05075 -0.00001 0.00000 0.00311 0.00311 2.05386 A19 2.15496 0.00000 0.00000 -0.02040 -0.02538 2.12958 A20 2.13073 0.00000 0.00000 -0.01814 -0.02313 2.10759 A21 1.96511 0.00000 0.00000 -0.00561 -0.01112 1.95399 A22 2.17137 -0.00010 0.00000 -0.00043 -0.00083 2.17054 A23 2.14378 0.00032 0.00000 -0.00174 -0.00131 2.14247 A24 1.68071 -0.00128 0.00000 -0.01873 -0.01889 1.66181 A25 1.96355 -0.00004 0.00000 0.00285 0.00279 1.96633 A26 1.76662 0.00122 0.00000 0.03841 0.03828 1.80490 A27 2.13845 -0.00150 0.00000 -0.07322 -0.07307 2.06538 A28 2.09084 -0.00152 0.00000 -0.01292 -0.01277 2.07807 A29 1.77112 -0.00084 0.00000 0.00480 0.00427 1.77539 A30 1.93169 -0.00102 0.00000 -0.00041 -0.00019 1.93150 A31 1.82801 -0.00096 0.00000 -0.00339 -0.00388 1.82414 A32 2.42067 0.00236 0.00000 0.00840 0.00874 2.42941 A33 2.27148 0.00000 0.00000 -0.07044 -0.07044 2.20104 A34 1.56353 -0.00010 0.00000 0.04658 0.04663 1.61016 A35 1.68312 0.00004 0.00000 -0.04011 -0.04012 1.64300 A36 2.31341 -0.00013 0.00000 -0.01900 -0.01836 2.29505 A37 1.96640 0.00120 0.00000 0.07566 0.07650 2.04290 D1 -0.01937 0.00014 0.00000 0.00212 0.00207 -0.01730 D2 -3.06428 0.00079 0.00000 0.03701 0.03714 -3.02714 D3 3.12944 -0.00005 0.00000 -0.00229 -0.00235 3.12709 D4 0.08452 0.00060 0.00000 0.03260 0.03272 0.11724 D5 0.01324 0.00018 0.00000 0.00319 0.00324 0.01647 D6 -3.13043 -0.00005 0.00000 0.00098 0.00101 -3.12942 D7 -3.13589 0.00038 0.00000 0.00783 0.00787 -3.12802 D8 0.00363 0.00015 0.00000 0.00562 0.00564 0.00927 D9 0.00864 -0.00047 0.00000 -0.00921 -0.00922 -0.00059 D10 -3.03103 -0.00006 0.00000 0.00680 0.00677 -3.02426 D11 3.05217 -0.00103 0.00000 -0.04383 -0.04376 3.00841 D12 0.01250 -0.00063 0.00000 -0.02782 -0.02777 -0.01527 D13 -2.88257 -0.00031 0.00000 0.14084 0.13991 -2.74266 D14 -0.03191 -0.00031 0.00000 -0.05413 -0.05305 -0.08496 D15 0.36011 0.00031 0.00000 0.17638 0.17530 0.53540 D16 -3.07242 0.00031 0.00000 -0.01859 -0.01766 -3.09008 D17 0.00828 0.00051 0.00000 0.01179 0.01182 0.02009 D18 3.14156 0.00032 0.00000 0.01052 0.01054 -3.13109 D19 3.04877 -0.00010 0.00000 -0.00449 -0.00451 3.04426 D20 -0.10114 -0.00028 0.00000 -0.00576 -0.00578 -0.10692 D21 -0.28072 0.00012 0.00000 -0.04665 -0.04671 -0.32743 D22 2.97018 -0.00199 0.00000 -0.05500 -0.05502 2.91517 D23 1.09032 -0.00268 0.00000 -0.08844 -0.08829 1.00203 D24 2.96544 0.00061 0.00000 -0.03036 -0.03047 2.93497 D25 -0.06684 -0.00150 0.00000 -0.03871 -0.03878 -0.10562 D26 -1.94670 -0.00219 0.00000 -0.07215 -0.07205 -2.01876 D27 -0.01523 -0.00019 0.00000 -0.00662 -0.00663 -0.02187 D28 3.12944 -0.00017 0.00000 -0.00269 -0.00269 3.12674 D29 3.13507 0.00001 0.00000 -0.00531 -0.00532 3.12975 D30 -0.00345 0.00003 0.00000 -0.00138 -0.00137 -0.00482 D31 0.00449 -0.00016 0.00000 -0.00106 -0.00106 0.00343 D32 -3.13512 0.00006 0.00000 0.00107 0.00110 -3.13402 D33 -3.14006 -0.00019 0.00000 -0.00484 -0.00486 3.13827 D34 0.00352 0.00004 0.00000 -0.00271 -0.00270 0.00083 D35 -2.20561 0.00113 0.00000 0.01727 0.01696 -2.18864 D36 1.03356 -0.00075 0.00000 0.00997 0.00971 1.04327 D37 -0.37068 0.00053 0.00000 0.02094 0.02055 -0.35013 D38 -0.79167 0.00016 0.00000 0.01942 0.01896 -0.77271 D39 2.37914 0.00025 0.00000 0.01174 0.01130 2.39044 D40 -2.97868 -0.00010 0.00000 0.01668 0.01609 -2.96259 D41 0.19212 -0.00001 0.00000 0.00901 0.00844 0.20056 D42 0.55303 -0.00050 0.00000 -0.02173 -0.02127 0.53176 D43 1.86588 0.00026 0.00000 -0.03277 -0.03271 1.83317 D44 2.39335 -0.00027 0.00000 -0.03155 -0.03172 2.36163 D45 -1.31909 0.00001 0.00000 -0.02175 -0.02165 -1.34073 D46 2.44429 -0.00019 0.00000 -0.03175 -0.03201 2.41229 D47 0.12614 -0.00005 0.00000 -0.01560 -0.01572 0.11042 D48 1.93265 0.00025 0.00000 -0.03138 -0.03139 1.90126 D49 -0.38551 0.00039 0.00000 -0.01523 -0.01510 -0.40061 D50 -0.65889 0.00006 0.00000 -0.04120 -0.04157 -0.70047 D51 -2.97705 0.00020 0.00000 -0.02504 -0.02529 -3.00234 D52 -0.25475 -0.00019 0.00000 0.00022 0.00065 -0.25409 D53 -1.91930 -0.00006 0.00000 -0.02250 -0.02253 -1.94182 Item Value Threshold Converged? Maximum Force 0.004550 0.000450 NO RMS Force 0.000806 0.000300 NO Maximum Displacement 0.265899 0.001800 NO RMS Displacement 0.078257 0.001200 NO Predicted change in Energy=-6.939490D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.126794 0.522613 -0.034125 2 6 0 1.902557 0.324241 0.731116 3 6 0 1.245509 -0.975602 0.634722 4 6 0 1.852964 -1.991902 -0.219637 5 6 0 3.005112 -1.757970 -0.890762 6 6 0 3.654194 -0.467263 -0.794956 7 1 0 3.603305 1.500659 0.032678 8 1 0 1.340036 -2.952942 -0.285234 9 1 0 3.468896 -2.516726 -1.517917 10 1 0 4.576812 -0.320964 -1.358444 11 6 0 1.307332 1.379827 1.391573 12 1 0 0.641101 1.228669 2.236258 13 1 0 1.780403 2.355105 1.417846 14 6 0 0.026894 -1.191463 1.211921 15 1 0 -0.398502 -0.571820 1.994068 16 1 0 -0.583111 -2.068307 0.992055 17 8 0 -0.993869 0.422331 0.132086 18 16 0 -0.328414 1.733053 0.005813 19 8 0 0.294636 2.251524 -1.171502 20 16 0 -2.937326 -0.567396 -0.440606 21 8 0 -3.689587 0.597158 -0.120828 22 8 0 -2.671558 -1.754143 0.303462 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.457292 0.000000 3 C 2.496245 1.459656 0.000000 4 C 2.824862 2.504179 1.460068 0.000000 5 C 2.439199 2.860371 2.456706 1.353728 0.000000 6 C 1.355312 2.454304 2.846779 2.428981 1.447898 7 H 1.089999 2.182731 3.471818 3.914759 3.439366 8 H 3.915998 3.476971 2.182918 1.091327 2.137077 9 H 3.399450 3.947489 3.457220 2.138272 1.088178 10 H 2.137287 3.454590 3.936857 3.392383 2.180356 11 C 2.465334 1.380129 2.474811 3.776542 4.235242 12 H 3.439741 2.162108 2.790884 4.227542 4.928165 13 H 2.697964 2.147306 3.463091 4.645760 4.873086 14 C 3.755005 2.458992 1.365568 2.454505 3.689443 15 H 4.211776 2.773598 2.171090 3.462112 4.616685 16 H 4.639969 3.459902 2.159987 2.721856 4.064069 17 O 4.125232 2.959348 2.687316 3.749224 4.668166 18 S 3.661314 2.736429 3.195242 4.322560 4.909530 19 O 3.507688 3.149569 3.818501 4.619643 4.847839 20 S 6.174698 5.058895 4.338095 5.002491 6.077226 21 O 6.817339 5.663247 5.234462 6.118240 7.138517 22 O 6.238467 5.042331 4.007402 4.560862 5.800928 6 7 8 9 10 6 C 0.000000 7 H 2.135482 0.000000 8 H 3.434202 5.005798 0.000000 9 H 2.181125 4.308340 2.498366 0.000000 10 H 1.090938 2.490230 4.307645 2.464606 0.000000 11 C 3.701407 2.670709 4.646034 5.321712 4.598346 12 H 4.598170 3.701944 4.932778 6.009845 5.550951 13 H 4.046399 2.443714 5.591937 5.933334 4.763300 14 C 4.208245 4.629130 2.658689 4.588651 5.297764 15 H 4.920765 4.914944 3.726590 5.574358 6.004666 16 H 4.869446 5.584263 2.472356 4.787463 5.933200 17 O 4.822372 4.722994 4.124770 5.592569 5.814348 18 S 4.619934 3.938672 4.982668 5.899317 5.490120 19 O 4.338228 3.600158 5.381896 5.738653 4.998967 20 S 6.601797 6.876096 4.900081 6.782342 7.573996 21 O 7.451078 7.350248 6.158518 7.930448 8.408804 22 O 6.548108 7.073964 4.228069 6.450126 7.573295 11 12 13 14 15 11 C 0.000000 12 H 1.086372 0.000000 13 H 1.084276 1.799073 0.000000 14 C 2.878077 2.698806 3.961734 0.000000 15 H 2.661164 2.093129 3.694123 1.084745 0.000000 16 H 3.952596 3.730521 5.033296 1.090552 1.810410 17 O 2.792603 2.784035 3.617372 2.193702 2.193120 18 S 2.172732 2.483797 2.613024 3.183352 3.044751 19 O 2.890461 3.574787 2.987132 4.196016 4.297970 20 S 5.016541 4.816284 5.852506 3.450638 3.517568 21 O 5.279122 4.970867 5.947998 4.334468 4.082957 22 O 5.180475 4.858660 6.160173 2.902335 3.069662 16 17 18 19 20 16 H 0.000000 17 O 2.666748 0.000000 18 S 3.935465 1.475387 0.000000 19 O 4.910434 2.589505 1.429362 0.000000 20 S 3.138085 2.254897 3.506819 4.350414 0.000000 21 O 4.241863 2.713195 3.550180 4.440144 1.422794 22 O 2.221366 2.753371 4.211824 5.198000 1.425706 21 22 21 O 0.000000 22 O 2.597118 0.000000 Stoichiometry C8H8O4S2 Framework group C1[X(C8H8O4S2)] Deg. of freedom 60 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 3.093024 0.581721 -0.011504 2 6 0 1.863871 0.357484 0.738563 3 6 0 1.241957 -0.959627 0.643502 4 6 0 1.887148 -1.966265 -0.194476 5 6 0 3.042029 -1.707638 -0.851699 6 6 0 3.656224 -0.399870 -0.757262 7 1 0 3.543185 1.572254 0.054053 8 1 0 1.400131 -2.940732 -0.259457 9 1 0 3.533834 -2.458834 -1.466486 10 1 0 4.582446 -0.233977 -1.309292 11 6 0 1.232566 1.402248 1.382519 12 1 0 0.558866 1.240256 2.219235 13 1 0 1.679919 2.389619 1.407527 14 6 0 0.021468 -1.202618 1.205765 15 1 0 -0.430516 -0.588324 1.977144 16 1 0 -0.562629 -2.096597 0.984550 17 8 0 -1.025582 0.376018 0.099455 18 16 0 -0.392474 1.702545 -0.028094 19 8 0 0.233178 2.228092 -1.200884 20 16 0 -2.934782 -0.667992 -0.491781 21 8 0 -3.721167 0.479068 -0.191456 22 8 0 -2.648785 -1.841819 0.265170 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9478551 0.3868021 0.3144034 Standard basis: VSTO-6G (5D, 7F) There are 76 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 456 primitive gaussians, 76 cartesian basis functions 38 alpha electrons 38 beta electrons nuclear repulsion energy 513.7487887411 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= 74 RedAO= F EigKep= 0.00D+00 NBF= 74 NBsUse= 74 1.00D-04 EigRej= 0.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jd2615\Desktop\Uni Third Year\TS\Tasks\Task 3\E\TS_berry_extra.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999962 -0.002384 0.005837 -0.005956 Ang= -0.99 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1924339. 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) = -0.118094759547 A.U. after 17 cycles NFock= 16 Conv=0.53D-08 -V/T= 0.9973 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 -0.001408742 0.000357203 0.001960852 2 6 0.004572489 -0.006945064 -0.003571216 3 6 0.002992000 0.001371080 -0.001318682 4 6 -0.000849041 0.000303631 0.000924579 5 6 0.001047801 0.000939474 -0.000221504 6 6 -0.000022375 -0.001642445 -0.000722832 7 1 0.000007282 0.000087119 -0.000080654 8 1 -0.000020742 -0.000024005 -0.000026645 9 1 0.000000322 -0.000025108 -0.000047399 10 1 0.000014070 0.000029702 -0.000058502 11 6 -0.002999429 0.005286320 0.001542738 12 1 0.000643792 -0.000682305 0.002185857 13 1 0.002574649 0.000901176 0.001952357 14 6 -0.002476100 0.000587492 0.000324563 15 1 0.000024542 -0.000115314 0.000297494 16 1 -0.000198721 -0.000128872 -0.000193116 17 8 -0.001950804 -0.004857316 0.000671975 18 16 -0.003412587 0.003376467 -0.001253127 19 8 0.000963153 0.000796995 -0.002449316 20 16 0.000202803 0.000516473 -0.000346057 21 8 -0.000099157 -0.000048044 0.000177767 22 8 0.000394795 -0.000084661 0.000250869 ------------------------------------------------------------------- Cartesian Forces: Max 0.006945064 RMS 0.001871237 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007920979 RMS 0.002400963 Search for a saddle point. Step number 2 out of a maximum of 124 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 --- -0.01359 -0.00145 0.00077 0.00188 0.00403 Eigenvalues --- 0.00543 0.00795 0.00880 0.01017 0.01061 Eigenvalues --- 0.01201 0.01290 0.01728 0.01966 0.02041 Eigenvalues --- 0.02161 0.02256 0.02307 0.02444 0.02713 Eigenvalues --- 0.03029 0.03094 0.03146 0.04325 0.04824 Eigenvalues --- 0.07756 0.07866 0.08838 0.10332 0.10535 Eigenvalues --- 0.10734 0.10938 0.11132 0.11224 0.14742 Eigenvalues --- 0.14832 0.16317 0.17056 0.20446 0.23333 Eigenvalues --- 0.25209 0.25638 0.26218 0.26693 0.27104 Eigenvalues --- 0.27609 0.28004 0.28434 0.39191 0.39826 Eigenvalues --- 0.41944 0.44028 0.46168 0.48659 0.52658 Eigenvalues --- 0.55274 0.64829 0.69413 0.70888 0.77676 Eigenvectors required to have negative eigenvalues: R17 D15 D13 D21 D24 1 0.51716 -0.38477 -0.31164 0.24638 0.21609 R19 R18 A33 A32 D14 1 0.19152 0.18861 0.16404 0.14569 0.13211 RFO step: Lambda0=5.270981951D-06 Lambda=-3.81265513D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.434 Iteration 1 RMS(Cart)= 0.07635637 RMS(Int)= 0.00326717 Iteration 2 RMS(Cart)= 0.00406163 RMS(Int)= 0.00088640 Iteration 3 RMS(Cart)= 0.00000562 RMS(Int)= 0.00088638 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00088638 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75388 -0.00116 0.00000 0.00231 0.00231 2.75619 R2 2.56117 0.00071 0.00000 -0.00119 -0.00121 2.55996 R3 2.05980 0.00008 0.00000 0.00018 0.00018 2.05998 R4 2.75835 0.00112 0.00000 0.00801 0.00803 2.76638 R5 2.60807 0.00683 0.00000 -0.00497 -0.00497 2.60309 R6 2.75913 -0.00028 0.00000 0.00573 0.00575 2.76487 R7 2.58055 0.00478 0.00000 -0.00901 -0.00901 2.57154 R8 2.55817 0.00035 0.00000 -0.00182 -0.00182 2.55635 R9 2.06231 0.00003 0.00000 0.00038 0.00038 2.06269 R10 2.73613 -0.00171 0.00000 0.00165 0.00163 2.73776 R11 2.05636 0.00004 0.00000 0.00015 0.00015 2.05651 R12 2.06157 0.00005 0.00000 -0.00015 -0.00015 2.06143 R13 2.05295 0.00140 0.00000 -0.00039 -0.00039 2.05255 R14 2.04898 0.00198 0.00000 0.00298 0.00298 2.05197 R15 2.04987 -0.00009 0.00000 -0.00102 0.00030 2.05018 R16 2.06084 0.00078 0.00000 0.00417 0.00472 2.06557 R17 4.14550 0.00315 0.00000 0.16741 0.16609 4.31159 R18 4.14440 0.00233 0.00000 0.05477 0.05479 4.19918 R19 4.19777 -0.00134 0.00000 -0.17119 -0.17071 4.02706 R20 2.78808 0.00292 0.00000 -0.01302 -0.01302 2.77506 R21 4.26114 -0.00031 0.00000 -0.06396 -0.06440 4.19673 R22 2.70110 0.00273 0.00000 -0.00282 -0.00282 2.69829 R23 2.68869 0.00005 0.00000 0.00252 0.00252 2.69121 R24 2.69419 -0.00208 0.00000 0.00330 0.00394 2.69813 A1 2.12030 0.00079 0.00000 0.00267 0.00267 2.12297 A2 2.04566 -0.00036 0.00000 -0.00107 -0.00107 2.04458 A3 2.11723 -0.00043 0.00000 -0.00160 -0.00160 2.11562 A4 2.05408 -0.00020 0.00000 -0.00140 -0.00139 2.05270 A5 2.10538 -0.00279 0.00000 -0.00470 -0.00474 2.10064 A6 2.11597 0.00326 0.00000 0.00757 0.00753 2.12351 A7 2.06147 -0.00097 0.00000 -0.00351 -0.00358 2.05789 A8 2.11128 0.00680 0.00000 0.01726 0.01711 2.12839 A9 2.10433 -0.00562 0.00000 -0.01059 -0.01078 2.09355 A10 2.12222 0.00098 0.00000 0.00253 0.00257 2.12480 A11 2.04047 -0.00048 0.00000 -0.00192 -0.00195 2.03852 A12 2.12045 -0.00050 0.00000 -0.00058 -0.00060 2.11985 A13 2.09761 -0.00026 0.00000 0.00017 0.00017 2.09778 A14 2.12700 0.00012 0.00000 0.00011 0.00011 2.12711 A15 2.05855 0.00014 0.00000 -0.00028 -0.00027 2.05828 A16 2.11037 -0.00031 0.00000 -0.00030 -0.00033 2.11004 A17 2.11894 0.00015 0.00000 0.00037 0.00038 2.11932 A18 2.05386 0.00017 0.00000 -0.00005 -0.00004 2.05382 A19 2.12958 -0.00096 0.00000 -0.00721 -0.00749 2.12209 A20 2.10759 -0.00095 0.00000 -0.00491 -0.00519 2.10240 A21 1.95399 0.00026 0.00000 -0.00546 -0.00577 1.94821 A22 2.17054 0.00003 0.00000 -0.00046 -0.00064 2.16990 A23 2.14247 -0.00126 0.00000 0.00056 0.00010 2.14258 A24 1.66181 0.00792 0.00000 0.02322 0.02382 1.68563 A25 1.96633 0.00091 0.00000 0.00228 0.00258 1.96891 A26 1.80490 -0.00505 0.00000 -0.00631 -0.00794 1.79696 A27 2.06538 0.00463 0.00000 -0.02447 -0.02598 2.03940 A28 2.07807 0.00536 0.00000 -0.00284 -0.00203 2.07605 A29 1.77539 0.00122 0.00000 -0.01864 -0.02064 1.75475 A30 1.93150 0.00367 0.00000 0.03176 0.03181 1.96331 A31 1.82414 0.00234 0.00000 -0.03414 -0.03541 1.78873 A32 2.42941 -0.00657 0.00000 0.02229 0.02294 2.45235 A33 2.20104 -0.00085 0.00000 0.00035 0.00035 2.20139 A34 1.61016 0.00045 0.00000 0.05274 0.05493 1.66509 A35 1.64300 -0.00007 0.00000 -0.04406 -0.04426 1.59874 A36 2.29505 0.00013 0.00000 -0.01251 -0.01409 2.28096 A37 2.04290 -0.00039 0.00000 0.11976 0.12060 2.16350 D1 -0.01730 -0.00015 0.00000 0.01123 0.01119 -0.00610 D2 -3.02714 -0.00261 0.00000 -0.00182 -0.00183 -3.02897 D3 3.12709 0.00029 0.00000 0.01120 0.01119 3.13827 D4 0.11724 -0.00218 0.00000 -0.00185 -0.00184 0.11541 D5 0.01647 -0.00076 0.00000 -0.00616 -0.00613 0.01035 D6 -3.12942 0.00001 0.00000 -0.00110 -0.00108 -3.13050 D7 -3.12802 -0.00121 0.00000 -0.00613 -0.00612 -3.13414 D8 0.00927 -0.00045 0.00000 -0.00106 -0.00107 0.00819 D9 -0.00059 0.00129 0.00000 -0.00841 -0.00840 -0.00898 D10 -3.02426 -0.00021 0.00000 -0.03803 -0.03823 -3.06250 D11 3.00841 0.00329 0.00000 0.00374 0.00382 3.01223 D12 -0.01527 0.00179 0.00000 -0.02589 -0.02602 -0.04128 D13 -2.74266 0.00278 0.00000 0.02364 0.02360 -2.71906 D14 -0.08496 -0.00124 0.00000 -0.02128 -0.02119 -0.10615 D15 0.53540 0.00051 0.00000 0.01085 0.01076 0.54617 D16 -3.09008 -0.00351 0.00000 -0.03407 -0.03403 -3.12411 D17 0.02009 -0.00162 0.00000 0.00083 0.00088 0.02098 D18 -3.13109 -0.00107 0.00000 0.00368 0.00376 -3.12733 D19 3.04426 0.00075 0.00000 0.03229 0.03206 3.07632 D20 -0.10692 0.00130 0.00000 0.03515 0.03494 -0.07199 D21 -0.32743 0.00190 0.00000 0.05801 0.05794 -0.26949 D22 2.91517 0.00608 0.00000 0.02672 0.02600 2.94117 D23 1.00203 0.00705 0.00000 0.01771 0.01861 1.02064 D24 2.93497 0.00002 0.00000 0.02711 0.02698 2.96194 D25 -0.10562 0.00420 0.00000 -0.00417 -0.00497 -0.11059 D26 -2.01876 0.00517 0.00000 -0.01318 -0.01236 -2.03111 D27 -0.02187 0.00074 0.00000 0.00449 0.00443 -0.01744 D28 3.12674 0.00057 0.00000 0.00317 0.00316 3.12990 D29 3.12975 0.00017 0.00000 0.00151 0.00142 3.13117 D30 -0.00482 0.00000 0.00000 0.00019 0.00015 -0.00467 D31 0.00343 0.00047 0.00000 -0.00191 -0.00190 0.00153 D32 -3.13402 -0.00027 0.00000 -0.00679 -0.00677 -3.14078 D33 3.13827 0.00064 0.00000 -0.00064 -0.00068 3.13760 D34 0.00083 -0.00010 0.00000 -0.00552 -0.00554 -0.00471 D35 -2.18864 -0.00541 0.00000 -0.00321 -0.00328 -2.19192 D36 1.04327 -0.00165 0.00000 -0.03105 -0.03174 1.01153 D37 -0.35013 0.00035 0.00000 0.02171 0.02103 -0.32911 D38 -0.77271 -0.00058 0.00000 0.06849 0.06882 -0.70389 D39 2.39044 -0.00078 0.00000 0.03955 0.03993 2.43037 D40 -2.96259 -0.00065 0.00000 0.06136 0.06242 -2.90017 D41 0.20056 -0.00085 0.00000 0.03243 0.03353 0.23409 D42 0.53176 -0.00001 0.00000 -0.07456 -0.07600 0.45576 D43 1.83317 -0.00011 0.00000 -0.06562 -0.06567 1.76750 D44 2.36163 0.00005 0.00000 -0.06676 -0.06791 2.29372 D45 -1.34073 0.00044 0.00000 -0.02322 -0.02202 -1.36276 D46 2.41229 -0.00010 0.00000 -0.09689 -0.09596 2.31633 D47 0.11042 -0.00029 0.00000 -0.08605 -0.08273 0.02768 D48 1.90126 0.00016 0.00000 -0.08078 -0.07979 1.82147 D49 -0.40061 -0.00002 0.00000 -0.06994 -0.06657 -0.46718 D50 -0.70047 -0.00068 0.00000 -0.13480 -0.13488 -0.83535 D51 -3.00234 -0.00086 0.00000 -0.12397 -0.12166 -3.12400 D52 -0.25409 0.00078 0.00000 0.06698 0.07148 -0.18262 D53 -1.94182 0.00021 0.00000 0.03778 0.03960 -1.90222 Item Value Threshold Converged? Maximum Force 0.007921 0.000450 NO RMS Force 0.002401 0.000300 NO Maximum Displacement 0.363082 0.001800 NO RMS Displacement 0.077541 0.001200 NO Predicted change in Energy=-1.722565D-03 Optimization stopped. -- Wrong number of Negative eigenvalues: Desired= 1 Actual= 2 -- Flag reset to prevent archiving. ---------------------------- ! Non-Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4585 -DE/DX = -0.0012 ! ! R2 R(1,6) 1.3547 -DE/DX = 0.0007 ! ! R3 R(1,7) 1.0901 -DE/DX = 0.0001 ! ! R4 R(2,3) 1.4639 -DE/DX = 0.0011 ! ! R5 R(2,11) 1.3775 -DE/DX = 0.0068 ! ! R6 R(3,4) 1.4631 -DE/DX = -0.0003 ! ! R7 R(3,14) 1.3608 -DE/DX = 0.0048 ! ! R8 R(4,5) 1.3528 -DE/DX = 0.0003 ! ! R9 R(4,8) 1.0915 -DE/DX = 0.0 ! ! R10 R(5,6) 1.4488 -DE/DX = -0.0017 ! ! R11 R(5,9) 1.0883 -DE/DX = 0.0 ! ! R12 R(6,10) 1.0909 -DE/DX = 0.0 ! ! R13 R(11,12) 1.0862 -DE/DX = 0.0014 ! ! R14 R(11,13) 1.0859 -DE/DX = 0.002 ! ! R15 R(14,15) 1.0849 -DE/DX = -0.0001 ! ! R16 R(14,16) 1.0931 -DE/DX = 0.0008 ! ! R17 R(14,17) 2.2816 -DE/DX = 0.0031 ! ! R18 R(15,17) 2.2221 -DE/DX = 0.0023 ! ! R19 R(16,22) 2.131 -DE/DX = -0.0013 ! ! R20 R(17,18) 1.4685 -DE/DX = 0.0029 ! ! R21 R(17,20) 2.2208 -DE/DX = -0.0003 ! ! R22 R(18,19) 1.4279 -DE/DX = 0.0027 ! ! R23 R(20,21) 1.4241 -DE/DX = 0.0001 ! ! R24 R(20,22) 1.4278 -DE/DX = -0.0021 ! ! A1 A(2,1,6) 121.6375 -DE/DX = 0.0008 ! ! A2 A(2,1,7) 117.1461 -DE/DX = -0.0004 ! ! A3 A(6,1,7) 121.2163 -DE/DX = -0.0004 ! ! A4 A(1,2,3) 117.611 -DE/DX = -0.0002 ! ! A5 A(1,2,11) 120.358 -DE/DX = -0.0028 ! ! A6 A(3,2,11) 121.6679 -DE/DX = 0.0033 ! ! A7 A(2,3,4) 117.9081 -DE/DX = -0.001 ! ! A8 A(2,3,14) 121.9479 -DE/DX = 0.0068 ! ! A9 A(4,3,14) 119.9515 -DE/DX = -0.0056 ! ! A10 A(3,4,5) 121.7418 -DE/DX = 0.001 ! ! A11 A(3,4,8) 116.7987 -DE/DX = -0.0005 ! ! A12 A(5,4,8) 121.4583 -DE/DX = -0.0005 ! ! A13 A(4,5,6) 120.1938 -DE/DX = -0.0003 ! ! A14 A(4,5,9) 121.8747 -DE/DX = 0.0001 ! ! A15 A(6,5,9) 117.9307 -DE/DX = 0.0001 ! ! A16 A(1,6,5) 120.8965 -DE/DX = -0.0003 ! ! A17 A(1,6,10) 121.4281 -DE/DX = 0.0001 ! ! A18 A(5,6,10) 117.6753 -DE/DX = 0.0002 ! ! A19 A(2,11,12) 121.5866 -DE/DX = -0.001 ! ! A20 A(2,11,13) 120.4589 -DE/DX = -0.001 ! ! A21 A(12,11,13) 111.6243 -DE/DX = 0.0003 ! ! A22 A(3,14,15) 124.3262 -DE/DX = 0.0 ! ! A23 A(3,14,16) 122.7606 -DE/DX = -0.0013 ! ! A24 A(3,14,17) 96.5797 -DE/DX = 0.0079 ! ! A25 A(15,14,16) 112.8102 -DE/DX = 0.0009 ! ! A26 A(16,14,17) 102.9582 -DE/DX = -0.005 ! ! A27 A(14,16,22) 116.8493 -DE/DX = 0.0046 ! ! A28 A(14,17,18) 118.9486 -DE/DX = 0.0054 ! ! A29 A(14,17,20) 100.54 -DE/DX = 0.0012 ! ! A30 A(15,17,18) 112.4894 -DE/DX = 0.0037 ! ! A31 A(15,17,20) 102.4866 -DE/DX = 0.0023 ! ! A32 A(18,17,20) 140.5093 -DE/DX = -0.0066 ! ! A33 A(17,18,19) 126.1304 -DE/DX = -0.0009 ! ! A34 A(17,20,21) 95.4028 -DE/DX = 0.0005 ! ! A35 A(17,20,22) 91.601 -DE/DX = -0.0001 ! ! A36 A(21,20,22) 130.6894 -DE/DX = 0.0001 ! ! A37 A(16,22,20) 123.9595 -DE/DX = -0.0004 ! ! D1 D(6,1,2,3) -0.3497 -DE/DX = -0.0001 ! ! D2 D(6,1,2,11) -173.5472 -DE/DX = -0.0026 ! ! D3 D(7,1,2,3) 179.8098 -DE/DX = 0.0003 ! ! D4 D(7,1,2,11) 6.6123 -DE/DX = -0.0022 ! ! D5 D(2,1,6,5) 0.5927 -DE/DX = -0.0008 ! ! D6 D(2,1,6,10) -179.3647 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) -179.5732 -DE/DX = -0.0012 ! ! D8 D(7,1,6,10) 0.4694 -DE/DX = -0.0004 ! ! D9 D(1,2,3,4) -0.5148 -DE/DX = 0.0013 ! ! D10 D(1,2,3,14) -175.4682 -DE/DX = -0.0002 ! ! D11 D(11,2,3,4) 172.5881 -DE/DX = 0.0033 ! ! D12 D(11,2,3,14) -2.3654 -DE/DX = 0.0018 ! ! D13 D(1,2,11,12) -155.7907 -DE/DX = 0.0028 ! ! D14 D(1,2,11,13) -6.0819 -DE/DX = -0.0012 ! ! D15 D(3,2,11,12) 31.293 -DE/DX = 0.0005 ! ! D16 D(3,2,11,13) -178.9982 -DE/DX = -0.0035 ! ! D17 D(2,3,4,5) 1.2019 -DE/DX = -0.0016 ! ! D18 D(2,3,4,8) -179.1826 -DE/DX = -0.0011 ! ! D19 D(14,3,4,5) 176.2599 -DE/DX = 0.0008 ! ! D20 D(14,3,4,8) -4.1245 -DE/DX = 0.0013 ! ! D21 D(2,3,14,15) -15.4404 -DE/DX = 0.0019 ! ! D22 D(2,3,14,16) 168.5165 -DE/DX = 0.0061 ! ! D23 D(2,3,14,17) 58.4785 -DE/DX = 0.007 ! ! D24 D(4,3,14,15) 169.7069 -DE/DX = 0.0 ! ! D25 D(4,3,14,16) -6.3362 -DE/DX = 0.0042 ! ! D26 D(4,3,14,17) -116.3743 -DE/DX = 0.0052 ! ! D27 D(3,4,5,6) -0.9992 -DE/DX = 0.0007 ! ! D28 D(3,4,5,9) 179.3301 -DE/DX = 0.0006 ! ! D29 D(8,4,5,6) 179.4031 -DE/DX = 0.0002 ! ! D30 D(8,4,5,9) -0.2676 -DE/DX = 0.0 ! ! D31 D(4,5,6,1) 0.0875 -DE/DX = 0.0005 ! ! D32 D(4,5,6,10) -179.9536 -DE/DX = -0.0003 ! ! D33 D(9,5,6,1) 179.771 -DE/DX = 0.0006 ! ! D34 D(9,5,6,10) -0.2701 -DE/DX = -0.0001 ! ! D35 D(3,14,16,22) -125.5878 -DE/DX = -0.0054 ! ! D36 D(15,14,16,22) 57.9567 -DE/DX = -0.0016 ! ! D37 D(17,14,16,22) -18.8564 -DE/DX = 0.0004 ! ! D38 D(3,14,17,18) -40.3299 -DE/DX = -0.0006 ! ! D39 D(3,14,17,20) 139.25 -DE/DX = -0.0008 ! ! D40 D(16,14,17,18) -166.1677 -DE/DX = -0.0006 ! ! D41 D(16,14,17,20) 13.4122 -DE/DX = -0.0008 ! ! D42 D(14,16,22,20) 26.1129 -DE/DX = 0.0 ! ! D43 D(14,17,18,19) 101.2704 -DE/DX = -0.0001 ! ! D44 D(15,17,18,19) 131.4206 -DE/DX = 0.0 ! ! D45 D(20,17,18,19) -78.0801 -DE/DX = 0.0004 ! ! D46 D(14,17,20,21) 132.716 -DE/DX = -0.0001 ! ! D47 D(14,17,20,22) 1.5862 -DE/DX = -0.0003 ! ! D48 D(15,17,20,21) 104.3625 -DE/DX = 0.0002 ! ! D49 D(15,17,20,22) -26.7673 -DE/DX = 0.0 ! ! D50 D(18,17,20,21) -47.8621 -DE/DX = -0.0007 ! ! D51 D(18,17,20,22) -178.9919 -DE/DX = -0.0009 ! ! D52 D(17,20,22,16) -10.4632 -DE/DX = 0.0008 ! ! D53 D(21,20,22,16) -108.9892 -DE/DX = 0.0002 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.126794 0.522613 -0.034125 2 6 0 1.902557 0.324241 0.731116 3 6 0 1.245509 -0.975602 0.634722 4 6 0 1.852964 -1.991902 -0.219637 5 6 0 3.005112 -1.757970 -0.890762 6 6 0 3.654194 -0.467263 -0.794956 7 1 0 3.603305 1.500659 0.032678 8 1 0 1.340036 -2.952942 -0.285234 9 1 0 3.468896 -2.516726 -1.517917 10 1 0 4.576812 -0.320964 -1.358444 11 6 0 1.307332 1.379827 1.391573 12 1 0 0.641101 1.228669 2.236258 13 1 0 1.780403 2.355105 1.417846 14 6 0 0.026894 -1.191463 1.211921 15 1 0 -0.398502 -0.571820 1.994068 16 1 0 -0.583111 -2.068307 0.992055 17 8 0 -0.993869 0.422331 0.132086 18 16 0 -0.328414 1.733053 0.005813 19 8 0 0.294636 2.251524 -1.171502 20 16 0 -2.937326 -0.567396 -0.440606 21 8 0 -3.689587 0.597158 -0.120828 22 8 0 -2.671558 -1.754143 0.303462 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.457292 0.000000 3 C 2.496245 1.459656 0.000000 4 C 2.824862 2.504179 1.460068 0.000000 5 C 2.439199 2.860371 2.456706 1.353728 0.000000 6 C 1.355312 2.454304 2.846779 2.428981 1.447898 7 H 1.089999 2.182731 3.471818 3.914759 3.439366 8 H 3.915998 3.476971 2.182918 1.091327 2.137077 9 H 3.399450 3.947489 3.457220 2.138272 1.088178 10 H 2.137287 3.454590 3.936857 3.392383 2.180356 11 C 2.465334 1.380129 2.474811 3.776542 4.235242 12 H 3.439741 2.162108 2.790884 4.227542 4.928165 13 H 2.697964 2.147306 3.463091 4.645760 4.873086 14 C 3.755005 2.458992 1.365568 2.454505 3.689443 15 H 4.211776 2.773598 2.171090 3.462112 4.616685 16 H 4.639969 3.459902 2.159987 2.721856 4.064069 17 O 4.125232 2.959348 2.687316 3.749224 4.668166 18 S 3.661314 2.736429 3.195242 4.322560 4.909530 19 O 3.507688 3.149569 3.818501 4.619643 4.847839 20 S 6.174698 5.058895 4.338095 5.002491 6.077226 21 O 6.817339 5.663247 5.234462 6.118240 7.138517 22 O 6.238467 5.042331 4.007402 4.560862 5.800928 6 7 8 9 10 6 C 0.000000 7 H 2.135482 0.000000 8 H 3.434202 5.005798 0.000000 9 H 2.181125 4.308340 2.498366 0.000000 10 H 1.090938 2.490230 4.307645 2.464606 0.000000 11 C 3.701407 2.670709 4.646034 5.321712 4.598346 12 H 4.598170 3.701944 4.932778 6.009845 5.550951 13 H 4.046399 2.443714 5.591937 5.933334 4.763300 14 C 4.208245 4.629130 2.658689 4.588651 5.297764 15 H 4.920765 4.914944 3.726590 5.574358 6.004666 16 H 4.869446 5.584263 2.472356 4.787463 5.933200 17 O 4.822372 4.722994 4.124770 5.592569 5.814348 18 S 4.619934 3.938672 4.982668 5.899317 5.490120 19 O 4.338228 3.600158 5.381896 5.738653 4.998967 20 S 6.601797 6.876096 4.900081 6.782342 7.573996 21 O 7.451078 7.350248 6.158518 7.930448 8.408804 22 O 6.548108 7.073964 4.228069 6.450126 7.573295 11 12 13 14 15 11 C 0.000000 12 H 1.086372 0.000000 13 H 1.084276 1.799073 0.000000 14 C 2.878077 2.698806 3.961734 0.000000 15 H 2.661164 2.093129 3.694123 1.084745 0.000000 16 H 3.952596 3.730521 5.033296 1.090552 1.810410 17 O 2.792603 2.784035 3.617372 2.193702 2.193120 18 S 2.172732 2.483797 2.613024 3.183352 3.044751 19 O 2.890461 3.574787 2.987132 4.196016 4.297970 20 S 5.016541 4.816284 5.852506 3.450638 3.517568 21 O 5.279122 4.970867 5.947998 4.334468 4.082957 22 O 5.180475 4.858660 6.160173 2.902335 3.069662 16 17 18 19 20 16 H 0.000000 17 O 2.666748 0.000000 18 S 3.935465 1.475387 0.000000 19 O 4.910434 2.589505 1.429362 0.000000 20 S 3.138085 2.254897 3.506819 4.350414 0.000000 21 O 4.241863 2.713195 3.550180 4.440144 1.422794 22 O 2.221366 2.753371 4.211824 5.198000 1.425706 21 22 21 O 0.000000 22 O 2.597118 0.000000 Stoichiometry C8H8O4S2 Framework group C1[X(C8H8O4S2)] Deg. of freedom 60 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 3.093024 0.581721 -0.011504 2 6 0 1.863871 0.357484 0.738563 3 6 0 1.241957 -0.959627 0.643502 4 6 0 1.887148 -1.966265 -0.194476 5 6 0 3.042029 -1.707638 -0.851699 6 6 0 3.656224 -0.399870 -0.757262 7 1 0 3.543185 1.572254 0.054053 8 1 0 1.400131 -2.940732 -0.259457 9 1 0 3.533834 -2.458834 -1.466486 10 1 0 4.582446 -0.233977 -1.309292 11 6 0 1.232566 1.402248 1.382519 12 1 0 0.558866 1.240256 2.219235 13 1 0 1.679919 2.389619 1.407527 14 6 0 0.021468 -1.202618 1.205765 15 1 0 -0.430516 -0.588324 1.977144 16 1 0 -0.562629 -2.096597 0.984550 17 8 0 -1.025582 0.376018 0.099455 18 16 0 -0.392474 1.702545 -0.028094 19 8 0 0.233178 2.228092 -1.200884 20 16 0 -2.934782 -0.667992 -0.491781 21 8 0 -3.721167 0.479068 -0.191456 22 8 0 -2.648785 -1.841819 0.265170 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9478551 0.3868021 0.3144034 ********************************************************************** 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.17370 -1.16001 -1.10798 -1.08273 -1.07675 Alpha occ. eigenvalues -- -1.02626 -1.00025 -0.91337 -0.85841 -0.78348 Alpha occ. eigenvalues -- -0.76204 -0.72771 -0.71324 -0.64298 -0.62139 Alpha occ. eigenvalues -- -0.60130 -0.58116 -0.57482 -0.54625 -0.53718 Alpha occ. eigenvalues -- -0.53152 -0.52726 -0.52580 -0.51702 -0.51049 Alpha occ. eigenvalues -- -0.50172 -0.48765 -0.46358 -0.44755 -0.44449 Alpha occ. eigenvalues -- -0.43489 -0.42265 -0.42046 -0.41436 -0.38965 Alpha occ. eigenvalues -- -0.35718 -0.33216 -0.31526 Alpha virt. eigenvalues -- -0.05348 -0.01669 -0.00014 0.02224 0.02420 Alpha virt. eigenvalues -- 0.03639 0.03947 0.08289 0.08783 0.11630 Alpha virt. eigenvalues -- 0.12994 0.13227 0.14683 0.15863 0.16782 Alpha virt. eigenvalues -- 0.17646 0.18369 0.19548 0.19774 0.20478 Alpha virt. eigenvalues -- 0.20597 0.21101 0.21279 0.21578 0.21815 Alpha virt. eigenvalues -- 0.22310 0.26038 0.26917 0.27765 0.27909 Alpha virt. eigenvalues -- 0.30440 0.31191 0.31522 0.32166 0.32691 Alpha virt. eigenvalues -- 0.35648 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17370 -1.16001 -1.10798 -1.08273 -1.07675 1 1 C 1S 0.05117 0.00646 0.32409 0.00798 -0.11830 2 1PX -0.02639 -0.00308 -0.06116 0.00070 -0.00247 3 1PY -0.00445 -0.00102 -0.10088 -0.00310 0.04231 4 1PZ 0.00974 0.00107 0.00268 -0.00181 0.01697 5 2 C 1S 0.12596 0.01548 0.40076 -0.00182 -0.03711 6 1PX -0.03854 -0.00460 0.00538 0.00592 -0.05198 7 1PY 0.02041 0.00088 -0.06239 -0.00236 0.01765 8 1PZ -0.00401 -0.00037 -0.03771 -0.00379 0.03322 9 3 C 1S 0.07986 0.01442 0.39621 0.00559 -0.02202 10 1PX -0.00480 -0.00324 0.04831 0.00136 -0.05715 11 1PY 0.03433 0.00299 0.04105 -0.00661 0.01664 12 1PZ 0.00153 0.00054 -0.02855 -0.00267 0.03164 13 4 C 1S 0.02904 0.00607 0.32225 0.01268 -0.10527 14 1PX -0.00177 -0.00107 0.03735 0.00137 -0.03853 15 1PY 0.01652 0.00252 0.10563 0.00187 -0.02430 16 1PZ 0.00545 0.00126 0.01647 -0.00011 0.01359 17 5 C 1S 0.02004 0.00345 0.29391 0.01166 -0.13613 18 1PX -0.00669 -0.00128 -0.06063 -0.00218 0.01550 19 1PY 0.00833 0.00114 0.07511 0.00200 -0.03127 20 1PZ 0.00686 0.00118 0.06864 0.00223 -0.02273 21 6 C 1S 0.02415 0.00360 0.30050 0.01069 -0.14293 22 1PX -0.01269 -0.00179 -0.09805 -0.00272 0.03475 23 1PY 0.00313 0.00023 -0.00653 -0.00084 0.00614 24 1PZ 0.00835 0.00117 0.06253 0.00145 -0.02100 25 7 H 1S 0.01889 0.00221 0.09754 0.00254 -0.03650 26 8 H 1S 0.00781 0.00226 0.09912 0.00504 -0.03000 27 9 H 1S 0.00407 0.00076 0.08306 0.00372 -0.04339 28 10 H 1S 0.00524 0.00080 0.08621 0.00343 -0.04637 29 11 C 1S 0.13299 0.01430 0.18578 -0.00852 0.03558 30 1PX -0.02411 -0.00226 0.04203 0.00534 -0.03154 31 1PY -0.02175 -0.00338 -0.08986 0.00512 -0.01407 32 1PZ -0.05247 -0.00505 -0.04275 -0.00146 0.00803 33 12 H 1S 0.05484 0.00649 0.07153 -0.00761 0.03489 34 13 H 1S 0.04981 0.00497 0.05855 0.00012 0.00102 35 14 C 1S 0.04674 0.01778 0.20053 0.00989 0.05582 36 1PX 0.01969 -0.00287 0.09120 -0.00410 -0.01230 37 1PY 0.02243 0.00245 0.03059 -0.00922 0.02606 38 1PZ -0.00884 -0.00304 -0.04098 -0.00239 -0.00094 39 15 H 1S 0.02702 0.01109 0.07642 0.00047 0.04327 40 16 H 1S 0.00994 0.01263 0.06449 0.01619 0.02069 41 17 O 1S 0.33411 0.06991 0.05204 -0.17423 0.61175 42 1PX 0.11511 -0.02231 0.02032 -0.01637 0.08858 43 1PY 0.18349 0.00438 -0.01221 -0.06356 0.17180 44 1PZ -0.04093 -0.00927 0.02442 0.00183 0.00643 45 18 S 1S 0.60716 0.06494 -0.07903 -0.01558 0.09004 46 1PX 0.07633 -0.00176 -0.01511 0.06620 -0.19300 47 1PY -0.09011 -0.01597 -0.06858 0.09597 -0.31934 48 1PZ -0.20186 -0.02066 0.11073 -0.06238 0.19290 49 1D 0 0.01254 0.00126 -0.01495 0.01798 -0.05587 50 1D+1 -0.04644 -0.00444 0.01930 -0.00960 0.02757 51 1D-1 -0.04999 -0.00426 0.01304 -0.00649 0.01657 52 1D+2 -0.02149 -0.00070 -0.00145 0.01016 -0.03634 53 1D-2 0.05338 0.00607 -0.00956 -0.00838 0.02771 54 19 O 1S 0.50408 0.04876 -0.21397 0.15258 -0.45608 55 1PX -0.11880 -0.01250 0.04473 -0.01689 0.04844 56 1PY -0.12826 -0.01366 0.02697 -0.00938 0.02029 57 1PZ 0.22037 0.02070 -0.06421 0.04060 -0.11452 58 20 S 1S -0.06922 0.62040 -0.00708 0.01294 -0.00634 59 1PX 0.01254 -0.09614 0.01275 0.18394 0.07643 60 1PY 0.01162 0.00836 -0.01791 -0.41863 -0.10447 61 1PZ -0.02464 0.20784 0.00293 0.08518 0.02488 62 1D 0 0.00423 -0.03953 0.00158 0.02137 0.00727 63 1D+1 -0.00129 0.00000 0.00124 0.02400 0.00662 64 1D-1 0.00400 -0.03103 -0.00233 -0.06653 -0.01805 65 1D+2 0.00559 -0.05896 0.00022 -0.01803 -0.00433 66 1D-2 0.00692 -0.07407 0.00193 0.02952 0.01065 67 21 O 1S -0.04058 0.45849 -0.02968 -0.55141 -0.17109 68 1PX -0.01253 0.13983 -0.00584 -0.09957 -0.02593 69 1PY 0.02310 -0.22295 0.00878 0.12610 0.04413 70 1PZ 0.00154 -0.02685 0.00327 0.05550 0.01734 71 22 O 1S -0.05586 0.43566 0.02007 0.57533 0.15150 72 1PX 0.00813 -0.06710 0.00358 -0.02429 -0.00108 73 1PY -0.02799 0.22185 0.00353 0.14184 0.03547 74 1PZ 0.01459 -0.11047 -0.00214 -0.11172 -0.02708 6 7 8 9 10 O O O O O Eigenvalues -- -1.02626 -1.00025 -0.91337 -0.85841 -0.78348 1 1 C 1S 0.13080 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0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.573325 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.815692 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 S 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 20 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 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 0.817282 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.074158 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.846015 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.824276 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.729703 0.000000 18 S 0.000000 0.000000 0.000000 0.000000 0.000000 4.736917 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 18 S 0.000000 0.000000 0.000000 0.000000 19 O 6.635244 0.000000 0.000000 0.000000 20 S 0.000000 4.762261 0.000000 0.000000 21 O 0.000000 0.000000 6.635499 0.000000 22 O 0.000000 0.000000 0.000000 6.656226 Mulliken charges: 1 1 C -0.267326 2 C 0.233127 3 C -0.164112 4 C -0.059954 5 C -0.224611 6 C -0.029203 7 H 0.168045 8 H 0.148403 9 H 0.158349 10 H 0.143879 11 C -0.573325 12 H 0.184308 13 H 0.182718 14 C -0.074158 15 H 0.153985 16 H 0.175724 17 O -0.729703 18 S 1.263083 19 O -0.635244 20 S 1.237739 21 O -0.635499 22 O -0.656226 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.099281 2 C 0.233127 3 C -0.164112 4 C 0.088449 5 C -0.066262 6 C 0.114676 11 C -0.206299 14 C 0.255552 17 O -0.729703 18 S 1.263083 19 O -0.635244 20 S 1.237739 21 O -0.635499 22 O -0.656226 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.8893 Y= -0.7889 Z= 0.9484 Tot= 3.1416 N-N= 5.137487887411D+02 E-N=-9.343494984027D+02 KE=-4.431486676341D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.173700 -0.940228 2 O -1.160006 -0.911961 3 O -1.107978 -1.108469 4 O -1.082725 -0.881049 5 O -1.076754 -0.902583 6 O -1.026260 -1.025230 7 O -1.000250 -1.021897 8 O -0.913369 -0.928244 9 O -0.858411 -0.878383 10 O -0.783483 -0.794710 11 O -0.762036 -0.685832 12 O -0.727712 -0.691876 13 O -0.713245 -0.625311 14 O -0.642982 -0.640773 15 O -0.621389 -0.592989 16 O -0.601302 -0.621979 17 O -0.581159 -0.469275 18 O -0.574824 -0.467444 19 O -0.546246 -0.485444 20 O -0.537176 -0.541560 21 O -0.531523 -0.437048 22 O -0.527260 -0.437173 23 O -0.525797 -0.414146 24 O -0.517020 -0.390893 25 O -0.510489 -0.482143 26 O -0.501722 -0.476650 27 O -0.487651 -0.460930 28 O -0.463579 -0.461310 29 O -0.447547 -0.345674 30 O -0.444490 -0.435088 31 O -0.434891 -0.316168 32 O -0.422653 -0.279394 33 O -0.420459 -0.290981 34 O -0.414364 -0.377678 35 O -0.389647 -0.396305 36 O -0.357180 -0.343300 37 O -0.332158 -0.271511 38 O -0.315263 -0.325806 39 V -0.053479 -0.301658 40 V -0.016694 -0.206777 41 V -0.000137 -0.182515 42 V 0.022238 -0.281685 43 V 0.024200 -0.142165 44 V 0.036389 -0.187761 45 V 0.039468 -0.109007 46 V 0.082894 -0.229717 47 V 0.087833 -0.093178 48 V 0.116302 -0.038579 49 V 0.129942 -0.233770 50 V 0.132274 -0.227612 51 V 0.146831 -0.249495 52 V 0.158630 -0.213081 53 V 0.167819 -0.222311 54 V 0.176458 -0.233740 55 V 0.183685 -0.225539 56 V 0.195484 -0.242044 57 V 0.197735 -0.258719 58 V 0.204775 -0.268029 59 V 0.205973 -0.257132 60 V 0.211011 -0.284175 61 V 0.212791 -0.233691 62 V 0.215775 -0.244059 63 V 0.218151 -0.251670 64 V 0.223095 -0.261359 65 V 0.260384 -0.098268 66 V 0.269167 -0.143974 67 V 0.277653 -0.118740 68 V 0.279089 -0.132612 69 V 0.304405 -0.073950 70 V 0.311909 -0.063635 71 V 0.315225 -0.131819 72 V 0.321661 -0.098828 73 V 0.326910 -0.115025 74 V 0.356481 -0.050771 Total kinetic energy from orbitals=-4.431486676341D+01 I do not feel obliged to believe that the same God who has endowed us with sense, reason, and intellect has intended us to forgo their use. --Galileo Galilei Error termination request processed by link 9999. Error termination via Lnk1e in C:\G09W\l9999.exe at Thu Mar 22 16:42:01 2018. Job cpu time: 0 days 0 hours 0 minutes 7.0 seconds. File lengths (MBytes): RWF= 55 Int= 0 D2E= 0 Chk= 2 Scr= 1