Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7960. 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 13-Dec-2017 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\ksg115\Desktop\Y3 Comp Lab\Exercise 3\chelotropic\chel o opt pm6 TS berny.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity gfprint integral= grid=ultrafine pop=full ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,24=100,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=3,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=1/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.82566 0.7087 -0.0002 C -0.82619 -0.70891 -0.00017 C -2.0654 -1.38616 -0.00025 C -3.27618 -0.699 -0.00037 C -3.2759 0.69925 -0.00039 C -2.06497 1.38621 -0.0003 C 0.35531 1.5636 -0.00012 C 0.35512 -1.56339 -0.00005 H -2.07027 -2.47675 -0.00023 H -4.21607 -1.24786 -0.00044 H -4.2157 1.24825 -0.00048 H -2.06984 2.47668 -0.00032 H 0.5929 2.09126 -0.91084 H 0.5924 -2.0911 -0.91097 S 2.17607 0.00001 0.00034 O 2.82078 -0.0002 -1.26709 O 2.82021 -0.00014 1.26805 H 0.59261 2.09149 0.91055 H 0.59211 -2.09123 0.91087 Add virtual bond connecting atoms S15 and C7 Dist= 4.54D+00. Add virtual bond connecting atoms S15 and C8 Dist= 4.54D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4176 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4124 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.4579 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4122 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.4579 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.3922 calculate D2E/DX2 analytically ! ! R7 R(3,9) 1.0906 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.3983 calculate D2E/DX2 analytically ! ! R9 R(4,10) 1.0884 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3922 calculate D2E/DX2 analytically ! ! R11 R(5,11) 1.0884 calculate D2E/DX2 analytically ! ! R12 R(6,12) 1.0905 calculate D2E/DX2 analytically ! ! R13 R(7,13) 1.079 calculate D2E/DX2 analytically ! ! R14 R(7,15) 2.4 calculate D2E/DX2 analytically ! ! R15 R(7,18) 1.079 calculate D2E/DX2 analytically ! ! R16 R(8,14) 1.0791 calculate D2E/DX2 analytically ! ! R17 R(8,15) 2.4 calculate D2E/DX2 analytically ! ! R18 R(8,19) 1.0791 calculate D2E/DX2 analytically ! ! R19 R(15,16) 1.422 calculate D2E/DX2 analytically ! ! R20 R(15,17) 1.422 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 118.6436 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 125.9218 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 115.4346 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 118.6785 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 125.8583 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 115.4632 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 121.7665 calculate D2E/DX2 analytically ! ! A8 A(2,3,9) 118.9134 calculate D2E/DX2 analytically ! ! A9 A(4,3,9) 119.3201 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 119.5649 calculate D2E/DX2 analytically ! ! A11 A(3,4,10) 120.1408 calculate D2E/DX2 analytically ! ! A12 A(5,4,10) 120.2943 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 119.5775 calculate D2E/DX2 analytically ! ! A14 A(4,5,11) 120.2806 calculate D2E/DX2 analytically ! ! A15 A(6,5,11) 120.1419 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 121.769 calculate D2E/DX2 analytically ! ! A17 A(1,6,12) 118.9207 calculate D2E/DX2 analytically ! ! A18 A(5,6,12) 119.3103 calculate D2E/DX2 analytically ! ! A19 A(1,7,13) 117.7147 calculate D2E/DX2 analytically ! ! A20 A(1,7,15) 103.445 calculate D2E/DX2 analytically ! ! A21 A(1,7,18) 117.7144 calculate D2E/DX2 analytically ! ! A22 A(13,7,15) 98.7256 calculate D2E/DX2 analytically ! ! A23 A(13,7,18) 115.1297 calculate D2E/DX2 analytically ! ! A24 A(15,7,18) 98.7267 calculate D2E/DX2 analytically ! ! A25 A(2,8,14) 117.6903 calculate D2E/DX2 analytically ! ! A26 A(2,8,15) 103.4724 calculate D2E/DX2 analytically ! ! A27 A(2,8,19) 117.6898 calculate D2E/DX2 analytically ! ! A28 A(14,8,15) 98.734 calculate D2E/DX2 analytically ! ! A29 A(14,8,19) 115.1534 calculate D2E/DX2 analytically ! ! A30 A(15,8,19) 98.7348 calculate D2E/DX2 analytically ! ! A31 A(7,15,8) 81.3025 calculate D2E/DX2 analytically ! ! A32 A(7,15,16) 110.1139 calculate D2E/DX2 analytically ! ! A33 A(7,15,17) 110.1144 calculate D2E/DX2 analytically ! ! A34 A(8,15,16) 110.106 calculate D2E/DX2 analytically ! ! A35 A(8,15,17) 110.1067 calculate D2E/DX2 analytically ! ! A36 A(16,15,17) 126.1034 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.0002 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -179.9992 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 179.9999 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) 0.0004 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -0.0006 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,12) 179.9998 calculate D2E/DX2 analytically ! ! D7 D(7,1,6,5) 179.9997 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,12) 0.0002 calculate D2E/DX2 analytically ! ! D9 D(2,1,7,13) 107.5578 calculate D2E/DX2 analytically ! ! D10 D(2,1,7,15) -0.0068 calculate D2E/DX2 analytically ! ! D11 D(2,1,7,18) -107.5726 calculate D2E/DX2 analytically ! ! D12 D(6,1,7,13) -72.4426 calculate D2E/DX2 analytically ! ! D13 D(6,1,7,15) 179.9928 calculate D2E/DX2 analytically ! ! D14 D(6,1,7,18) 72.4271 calculate D2E/DX2 analytically ! ! D15 D(1,2,3,4) 0.0003 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,9) 180.0 calculate D2E/DX2 analytically ! ! D17 D(8,2,3,4) 179.9997 calculate D2E/DX2 analytically ! ! D18 D(8,2,3,9) -0.0005 calculate D2E/DX2 analytically ! ! D19 D(1,2,8,14) -107.5754 calculate D2E/DX2 analytically ! ! D20 D(1,2,8,15) 0.0063 calculate D2E/DX2 analytically ! ! D21 D(1,2,8,19) 107.5887 calculate D2E/DX2 analytically ! ! D22 D(3,2,8,14) 72.4252 calculate D2E/DX2 analytically ! ! D23 D(3,2,8,15) -179.9932 calculate D2E/DX2 analytically ! ! D24 D(3,2,8,19) -72.4107 calculate D2E/DX2 analytically ! ! D25 D(2,3,4,5) -0.0004 calculate D2E/DX2 analytically ! ! D26 D(2,3,4,10) 179.9995 calculate D2E/DX2 analytically ! ! D27 D(9,3,4,5) 179.9999 calculate D2E/DX2 analytically ! ! D28 D(9,3,4,10) -0.0002 calculate D2E/DX2 analytically ! ! D29 D(3,4,5,6) 0.0 calculate D2E/DX2 analytically ! ! D30 D(3,4,5,11) 180.0 calculate D2E/DX2 analytically ! ! D31 D(10,4,5,6) -179.9999 calculate D2E/DX2 analytically ! ! D32 D(10,4,5,11) 0.0001 calculate D2E/DX2 analytically ! ! D33 D(4,5,6,1) 0.0005 calculate D2E/DX2 analytically ! ! D34 D(4,5,6,12) -179.9999 calculate D2E/DX2 analytically ! ! D35 D(11,5,6,1) -179.9995 calculate D2E/DX2 analytically ! ! D36 D(11,5,6,12) 0.0001 calculate D2E/DX2 analytically ! ! D37 D(1,7,15,8) 0.0071 calculate D2E/DX2 analytically ! ! D38 D(1,7,15,16) 108.3269 calculate D2E/DX2 analytically ! ! D39 D(1,7,15,17) -108.3134 calculate D2E/DX2 analytically ! ! D40 D(13,7,15,8) -121.3564 calculate D2E/DX2 analytically ! ! D41 D(13,7,15,16) -13.0366 calculate D2E/DX2 analytically ! ! D42 D(13,7,15,17) 130.3231 calculate D2E/DX2 analytically ! ! D43 D(18,7,15,8) 121.3706 calculate D2E/DX2 analytically ! ! D44 D(18,7,15,16) -130.3096 calculate D2E/DX2 analytically ! ! D45 D(18,7,15,17) 13.0501 calculate D2E/DX2 analytically ! ! D46 D(2,8,15,7) -0.0069 calculate D2E/DX2 analytically ! ! D47 D(2,8,15,16) -108.3355 calculate D2E/DX2 analytically ! ! D48 D(2,8,15,17) 108.3221 calculate D2E/DX2 analytically ! ! D49 D(14,8,15,7) 121.3422 calculate D2E/DX2 analytically ! ! D50 D(14,8,15,16) 13.0136 calculate D2E/DX2 analytically ! ! D51 D(14,8,15,17) -130.3288 calculate D2E/DX2 analytically ! ! D52 D(19,8,15,7) -121.3558 calculate D2E/DX2 analytically ! ! D53 D(19,8,15,16) 130.3156 calculate D2E/DX2 analytically ! ! D54 D(19,8,15,17) -13.0268 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 -0.825664 0.708701 -0.000199 2 6 0 -0.826189 -0.708913 -0.000171 3 6 0 -2.065395 -1.386159 -0.000254 4 6 0 -3.276178 -0.699003 -0.000367 5 6 0 -3.275902 0.699249 -0.000392 6 6 0 -2.064967 1.386211 -0.000304 7 6 0 0.355309 1.563600 -0.000121 8 6 0 0.355115 -1.563391 -0.000050 9 1 0 -2.070270 -2.476750 -0.000233 10 1 0 -4.216066 -1.247855 -0.000437 11 1 0 -4.215700 1.248245 -0.000480 12 1 0 -2.069837 2.476675 -0.000323 13 1 0 0.592903 2.091261 -0.910842 14 1 0 0.592403 -2.091100 -0.910965 15 16 0 2.176074 0.000010 0.000335 16 8 0 2.820778 -0.000197 -1.267090 17 8 0 2.820209 -0.000135 1.268049 18 1 0 0.592613 2.091485 0.910545 19 1 0 0.592111 -2.091232 0.910865 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.417614 0.000000 3 C 2.434209 1.412195 0.000000 4 C 2.826066 2.450009 1.392185 0.000000 5 C 2.450256 2.825600 2.411276 1.398252 0.000000 6 C 1.412406 2.433951 2.772370 2.411462 1.392221 7 C 1.457926 2.561299 3.815873 4.278676 3.732666 8 C 2.560594 1.457948 2.426990 3.732754 4.278297 9 H 3.419962 2.161709 1.090602 2.148162 3.397134 10 H 3.914452 3.432452 2.155113 1.088406 2.162203 11 H 3.432703 3.913982 3.400573 2.162054 1.088401 12 H 2.161874 3.419741 3.862837 3.397085 2.147984 13 H 2.180155 3.268657 4.470813 4.856370 4.211208 14 H 3.267919 2.179998 2.896589 4.211062 4.855819 15 S 3.084262 3.084827 4.462233 5.496878 5.496633 16 O 3.924804 3.925268 5.234544 6.266242 6.266040 17 O 3.924703 3.925171 5.234385 6.266038 6.265832 18 H 2.180150 3.268735 4.470858 4.856349 4.211120 19 H 3.267988 2.179993 2.896481 4.210974 4.855790 6 7 8 9 10 6 C 0.000000 7 C 2.426768 0.000000 8 C 3.815357 3.126991 0.000000 9 H 3.862965 4.712522 2.591663 0.000000 10 H 3.400813 5.366726 4.582058 2.472776 0.000000 11 H 2.155154 4.581874 5.366344 4.298658 2.496100 12 H 1.090475 2.591339 4.711956 4.953425 4.298654 13 H 2.896627 1.079023 3.773932 5.365484 5.924923 14 H 4.470191 3.773948 1.079142 2.840420 4.966034 15 S 4.461836 2.400000 2.400024 4.915870 6.512804 16 O 5.234250 3.182642 3.182524 5.626775 7.257977 17 O 5.234082 3.182649 3.182536 5.626628 7.257756 18 H 2.896513 1.079022 3.774084 5.365560 5.924903 19 H 4.470224 3.774092 1.079143 2.840246 4.965916 11 12 13 14 15 11 H 0.000000 12 H 2.472604 0.000000 13 H 4.966095 2.840383 0.000000 14 H 5.924362 5.364826 4.182361 0.000000 15 S 6.512516 4.915448 2.776690 2.776909 0.000000 16 O 7.257750 5.626518 3.076449 3.076419 1.421974 17 O 7.257523 5.626358 3.752652 3.752780 1.421974 18 H 4.965974 2.840192 1.821387 4.562008 2.776706 19 H 5.924331 5.364886 4.562002 1.821830 2.776922 16 17 18 19 16 O 0.000000 17 O 2.535139 0.000000 18 H 3.752592 3.076502 0.000000 19 H 3.752715 3.076473 4.182717 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.825664 0.708701 -0.000199 2 6 0 -0.826189 -0.708913 -0.000171 3 6 0 -2.065395 -1.386159 -0.000254 4 6 0 -3.276178 -0.699003 -0.000367 5 6 0 -3.275902 0.699249 -0.000392 6 6 0 -2.064967 1.386211 -0.000304 7 6 0 0.355309 1.563600 -0.000121 8 6 0 0.355115 -1.563391 -0.000050 9 1 0 -2.070270 -2.476750 -0.000233 10 1 0 -4.216066 -1.247855 -0.000437 11 1 0 -4.215700 1.248245 -0.000480 12 1 0 -2.069837 2.476675 -0.000323 13 1 0 0.592903 2.091261 -0.910842 14 1 0 0.592403 -2.091100 -0.910965 15 16 0 2.176074 0.000010 0.000335 16 8 0 2.820778 -0.000197 -1.267090 17 8 0 2.820209 -0.000135 1.268049 18 1 0 0.592613 2.091485 0.910545 19 1 0 0.592111 -2.091232 0.910865 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3348451 0.5708934 0.5093486 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -1.560278983174 1.339250841494 -0.000376356139 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 -1.561271271070 -1.339651380583 -0.000323443807 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 -3.903031320092 -2.619460686364 -0.000480291076 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 -6.191079508382 -1.320923880625 -0.000693830129 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 -6.190557764775 1.321389464099 -0.000741073282 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C6 Shell 6 SP 6 bf 21 - 24 -3.902222162010 2.619559352610 -0.000574777383 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C7 Shell 7 SP 6 bf 25 - 28 0.671436666719 2.954775671422 -0.000228957500 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C8 Shell 8 SP 6 bf 29 - 32 0.671069659105 -2.954380938551 -0.000094786945 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H9 Shell 9 S 6 bf 33 - 33 -3.912243874756 -4.680378998729 -0.000440606827 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H10 Shell 10 S 6 bf 34 - 34 -7.967210494307 -2.358103727659 -0.000826110958 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H11 Shell 11 S 6 bf 35 - 35 -7.966518534651 2.358841672590 -0.000907369182 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H12 Shell 12 S 6 bf 36 - 36 -3.911424988528 4.680237671005 -0.000610682179 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H13 Shell 13 S 6 bf 37 - 37 1.120424325159 3.951910421978 -1.721242230968 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H14 Shell 14 S 6 bf 38 - 38 1.119478926096 -3.951606456820 -1.721474667282 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom S15 Shell 15 SPD 6 bf 39 - 47 4.112183668678 0.000018553961 0.000632757616 0.1312982083D+02 -0.9737395526D-02 -0.8104943356D-02 0.6633434386D-02 0.3780719926D+01 -0.7265876782D-01 -0.1715478915D-01 0.5958177963D-01 0.1487051804D+01 -0.1716155198D+00 0.7369785762D-01 0.2401949582D+00 0.6796332161D+00 0.1289776243D+00 0.3965149986D+00 0.4648114679D+00 0.3382303503D+00 0.7288614510D+00 0.4978084880D+00 0.3434092326D+00 0.1737022754D+00 0.3013317422D+00 0.1174825823D+00 0.5389056980D-01 Atom O16 Shell 16 SP 6 bf 48 - 51 5.330497665428 -0.000372701971 -2.394453386356 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom O17 Shell 17 SP 6 bf 52 - 55 5.329422411266 -0.000255538878 2.396265032441 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom H18 Shell 18 S 6 bf 56 - 56 1.119876304609 3.952333720669 1.720680381030 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H19 Shell 19 S 6 bf 57 - 57 1.118927126049 -3.951855900632 1.721285093393 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.3946190588 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Nonelectrostatic core Hamiltonian diagonalized for initial guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.434010655520E-01 A.U. after 23 cycles NFock= 22 Conv=0.81D-08 -V/T= 1.0013 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=1.42D-02 Max=1.65D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.69D-03 Max=8.35D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.31D-03 Max=2.41D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.88D-04 Max=4.65D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.50D-05 Max=1.07D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.26D-05 Max=1.70D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=2.82D-06 Max=3.25D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 53 RMS=9.26D-07 Max=9.23D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 45 RMS=2.45D-07 Max=2.43D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=6.56D-08 Max=1.17D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=1.37D-08 Max=1.75D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.16D-09 Max=3.13D-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 -- -1.19586 -1.10811 -1.10325 -0.99724 -0.98874 Alpha occ. eigenvalues -- -0.88750 -0.85248 -0.77979 -0.74363 -0.73130 Alpha occ. eigenvalues -- -0.63008 -0.58324 -0.58203 -0.57840 -0.55794 Alpha occ. eigenvalues -- -0.55404 -0.54567 -0.54019 -0.52436 -0.52266 Alpha occ. eigenvalues -- -0.46978 -0.45965 -0.45835 -0.45335 -0.45032 Alpha occ. eigenvalues -- -0.39032 -0.35837 -0.34792 -0.31813 Alpha virt. eigenvalues -- -0.07728 0.00481 0.00511 0.00563 0.05332 Alpha virt. eigenvalues -- 0.08911 0.09644 0.13632 0.15036 0.16248 Alpha virt. eigenvalues -- 0.17592 0.17781 0.17823 0.18431 0.20216 Alpha virt. eigenvalues -- 0.20477 0.20631 0.21083 0.21808 0.21901 Alpha virt. eigenvalues -- 0.22108 0.22259 0.22823 0.26168 0.26568 Alpha virt. eigenvalues -- 0.26805 0.28454 0.30956 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.19586 -1.10811 -1.10325 -0.99724 -0.98874 1 1 C 1S 0.01580 -0.00002 0.38979 -0.33456 0.29447 2 1PX 0.01196 0.00000 -0.09702 -0.13824 -0.02962 3 1PY -0.00211 0.00000 -0.06119 0.03291 0.21495 4 1PZ 0.00000 -0.00356 -0.00001 -0.00001 -0.00001 5 2 C 1S 0.01578 -0.00002 0.38994 -0.33368 -0.29545 6 1PX 0.01196 0.00000 -0.09700 -0.13844 0.02930 7 1PY 0.00212 0.00000 0.06116 -0.03350 0.21477 8 1PZ 0.00000 -0.00356 -0.00001 -0.00001 0.00000 9 3 C 1S 0.00126 -0.00002 0.36064 0.07246 -0.38680 10 1PX 0.00303 0.00000 0.01330 -0.20004 -0.05983 11 1PY 0.00060 -0.00001 0.13174 0.03778 0.00165 12 1PZ 0.00000 -0.00069 0.00000 -0.00002 0.00000 13 4 C 1S -0.00101 -0.00002 0.34308 0.38454 -0.15465 14 1PX 0.00024 -0.00001 0.11808 -0.00036 -0.07899 15 1PY 0.00000 0.00000 0.06484 0.08741 0.11349 16 1PZ 0.00000 -0.00013 0.00001 0.00000 -0.00001 17 5 C 1S -0.00101 -0.00002 0.34305 0.38407 0.15598 18 1PX 0.00024 -0.00001 0.11802 -0.00065 0.07901 19 1PY 0.00000 0.00000 -0.06490 -0.08775 0.11319 20 1PZ 0.00000 -0.00013 0.00001 0.00000 0.00000 21 6 C 1S 0.00126 -0.00002 0.36051 0.07131 0.38711 22 1PX 0.00304 0.00000 0.01324 -0.20020 0.05916 23 1PY -0.00060 0.00001 -0.13170 -0.03772 0.00155 24 1PZ 0.00000 -0.00069 0.00000 -0.00002 0.00000 25 7 C 1S 0.03787 -0.00001 0.13212 -0.30796 0.29905 26 1PX 0.02253 0.00001 -0.07348 0.07223 -0.09617 27 1PY -0.01777 0.00000 -0.04633 0.06607 -0.00711 28 1PZ 0.00001 -0.01296 -0.00001 0.00001 -0.00001 29 8 C 1S 0.03786 -0.00001 0.13218 -0.30711 -0.29969 30 1PX 0.02253 0.00001 -0.07353 0.07202 0.09640 31 1PY 0.01777 0.00000 0.04633 -0.06605 -0.00727 32 1PZ 0.00000 -0.01296 -0.00001 0.00001 0.00001 33 9 H 1S 0.00069 -0.00001 0.10735 0.01266 -0.17863 34 10 H 1S -0.00044 0.00000 0.09788 0.15372 -0.06574 35 11 H 1S -0.00044 0.00000 0.09788 0.15354 0.06628 36 12 H 1S 0.00069 -0.00001 0.10733 0.01215 0.17875 37 13 H 1S 0.01827 0.00747 0.04711 -0.12169 0.12884 38 14 H 1S 0.01826 0.00747 0.04713 -0.12131 -0.12908 39 15 S 1S 0.62471 0.00000 0.00543 -0.04338 -0.00004 40 1PX 0.21659 0.00011 -0.03274 0.09233 0.00010 41 1PY -0.00006 -0.00001 0.00000 -0.00008 0.04167 42 1PZ 0.00005 -0.47155 -0.00003 0.00002 0.00000 43 1D 0 0.09073 -0.00004 -0.00408 0.01238 0.00001 44 1D+1 -0.00003 -0.09772 0.00000 0.00000 0.00000 45 1D-1 0.00000 0.00002 0.00000 0.00000 0.00000 46 1D+2 0.02109 0.00002 0.00011 0.00079 0.00000 47 1D-2 -0.00001 0.00000 0.00000 0.00001 -0.00447 48 16 O 1S 0.44750 0.58785 -0.01736 0.05517 0.00005 49 1PX -0.09817 -0.11279 -0.00271 0.01437 0.00002 50 1PY 0.00003 0.00004 0.00000 -0.00002 0.01033 51 1PZ 0.25267 0.15959 -0.00693 0.01297 0.00001 52 17 O 1S 0.44750 -0.58784 -0.01743 0.05517 0.00005 53 1PX -0.09806 0.11272 -0.00270 0.01437 0.00002 54 1PY 0.00002 -0.00003 0.00000 -0.00002 0.01033 55 1PZ -0.25272 0.15964 0.00694 -0.01297 -0.00001 56 18 H 1S 0.01827 -0.00747 0.04711 -0.12169 0.12884 57 19 H 1S 0.01826 -0.00747 0.04713 -0.12131 -0.12908 6 7 8 9 10 O O O O O Eigenvalues -- -0.88750 -0.85248 -0.77979 -0.74363 -0.73130 1 1 C 1S 0.10075 -0.15063 -0.21377 -0.02068 -0.21743 2 1PX 0.15556 0.22591 -0.10144 -0.06883 0.13236 3 1PY 0.07832 0.11116 0.31365 -0.04635 -0.13142 4 1PZ 0.00001 0.00002 -0.00001 0.00000 0.00001 5 2 C 1S -0.10111 -0.15031 -0.21328 -0.02068 0.21769 6 1PX -0.15528 0.22614 -0.10170 -0.06888 -0.13249 7 1PY 0.07787 -0.11150 -0.31391 0.04637 -0.13100 8 1PZ -0.00001 0.00002 0.00000 0.00000 -0.00001 9 3 C 1S 0.28127 -0.15438 0.31994 0.05679 0.11575 10 1PX -0.17908 -0.12387 -0.02163 -0.01406 0.29649 11 1PY 0.00669 -0.04261 -0.19238 0.01484 0.00238 12 1PZ -0.00002 -0.00001 0.00000 0.00000 0.00002 13 4 C 1S 0.27377 0.25410 -0.11258 -0.04501 -0.25450 14 1PX 0.06727 -0.15340 0.14174 0.07337 0.06873 15 1PY -0.19039 0.10294 -0.20658 -0.03906 0.16899 16 1PZ 0.00001 -0.00001 0.00002 0.00001 0.00000 17 5 C 1S -0.27340 0.25457 -0.11213 -0.04499 0.25455 18 1PX -0.06749 -0.15337 0.14175 0.07338 -0.06879 19 1PY -0.19050 -0.10257 0.20684 0.03905 0.16857 20 1PZ 0.00000 -0.00001 0.00001 0.00001 -0.00001 21 6 C 1S -0.28140 -0.15406 0.31989 0.05678 -0.11622 22 1PX 0.17890 -0.12425 -0.02215 -0.01408 -0.29630 23 1PY 0.00678 0.04261 0.19244 -0.01483 0.00197 24 1PZ 0.00001 -0.00001 0.00000 0.00000 -0.00002 25 7 C 1S 0.36444 0.35895 0.11990 -0.10109 0.23716 26 1PX -0.01352 0.07069 0.02618 0.07524 0.18219 27 1PY 0.01432 0.04164 0.15086 -0.05742 0.11326 28 1PZ 0.00000 0.00000 0.00000 0.00002 0.00000 29 8 C 1S -0.36368 0.35974 0.11980 -0.10109 -0.23739 30 1PX 0.01373 0.07052 0.02597 0.07528 -0.18206 31 1PY 0.01418 -0.04164 -0.15077 0.05740 0.11328 32 1PZ 0.00000 0.00000 0.00001 0.00002 -0.00001 33 9 H 1S 0.12213 -0.04188 0.25901 0.01569 0.04905 34 10 H 1S 0.14383 0.16089 -0.06084 -0.04699 -0.20429 35 11 H 1S -0.14361 0.16118 -0.06054 -0.04699 0.20422 36 12 H 1S -0.12215 -0.04175 0.25905 0.01570 -0.04952 37 13 H 1S 0.17403 0.18997 0.10331 -0.05526 0.17411 38 14 H 1S -0.17359 0.19030 0.10320 -0.05525 -0.17417 39 15 S 1S 0.00013 0.14356 -0.01868 0.49393 0.00000 40 1PX -0.00013 -0.13352 0.01363 -0.08803 0.00003 41 1PY 0.07957 -0.00005 0.00004 0.00003 0.12793 42 1PZ 0.00000 -0.00003 0.00000 -0.00002 0.00000 43 1D 0 -0.00002 -0.01815 0.00010 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0.00000 46 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 48 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 1PY 0.78651 42 1PZ 0.00000 0.70220 43 1D 0 0.00000 0.00000 0.19428 44 1D+1 0.00000 0.00000 0.00000 0.11247 45 1D-1 0.00000 0.00000 0.00000 0.00000 0.08564 46 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 48 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 1D+2 0.00845 47 1D-2 0.00000 0.03341 48 16 O 1S 0.00000 0.00000 1.87334 49 1PX 0.00000 0.00000 0.00000 1.71008 50 1PY 0.00000 0.00000 0.00000 0.00000 1.72591 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 1PZ 1.40338 52 17 O 1S 0.00000 1.87334 53 1PX 0.00000 0.00000 1.71020 54 1PY 0.00000 0.00000 0.00000 1.72591 55 1PZ 0.00000 0.00000 0.00000 0.00000 1.40325 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 56 18 H 1S 0.83251 57 19 H 1S 0.00000 0.83248 Gross orbital populations: 1 1 1 C 1S 1.08297 2 1PX 0.94875 3 1PY 0.94555 4 1PZ 0.99611 5 2 C 1S 1.08294 6 1PX 0.94874 7 1PY 0.94550 8 1PZ 0.99599 9 3 C 1S 1.10852 10 1PX 0.96892 11 1PY 1.07102 12 1PZ 1.01857 13 4 C 1S 1.10433 14 1PX 1.03931 15 1PY 0.99823 16 1PZ 1.00151 17 5 C 1S 1.10433 18 1PX 1.03931 19 1PY 0.99827 20 1PZ 1.00161 21 6 C 1S 1.10856 22 1PX 0.96888 23 1PY 1.07098 24 1PZ 1.01846 25 7 C 1S 1.14876 26 1PX 1.07172 27 1PY 1.10359 28 1PZ 1.15842 29 8 C 1S 1.14883 30 1PX 1.07183 31 1PY 1.10368 32 1PZ 1.15839 33 9 H 1S 0.84827 34 10 H 1S 0.85225 35 11 H 1S 0.85226 36 12 H 1S 0.84832 37 13 H 1S 0.83250 38 14 H 1S 0.83248 39 15 S 1S 1.57632 40 1PX 0.81163 41 1PY 0.78651 42 1PZ 0.70220 43 1D 0 0.19428 44 1D+1 0.11247 45 1D-1 0.08564 46 1D+2 0.00845 47 1D-2 0.03341 48 16 O 1S 1.87334 49 1PX 1.71008 50 1PY 1.72591 51 1PZ 1.40338 52 17 O 1S 1.87334 53 1PX 1.71020 54 1PY 1.72591 55 1PZ 1.40325 56 18 H 1S 0.83251 57 19 H 1S 0.83248 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.973388 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.973167 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.167037 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.143371 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.143514 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.166886 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.482493 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.482727 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.848274 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.852253 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.852256 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.848325 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.832504 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.832479 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.310918 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.712710 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.712707 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.832507 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 C 0.000000 8 C 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.832482 Mulliken charges: 1 1 C 0.026612 2 C 0.026833 3 C -0.167037 4 C -0.143371 5 C -0.143514 6 C -0.166886 7 C -0.482493 8 C -0.482727 9 H 0.151726 10 H 0.147747 11 H 0.147744 12 H 0.151675 13 H 0.167496 14 H 0.167521 15 S 1.689082 16 O -0.712710 17 O -0.712707 18 H 0.167493 19 H 0.167518 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.026612 2 C 0.026833 3 C -0.015311 4 C 0.004376 5 C 0.004230 6 C -0.015210 7 C -0.147505 8 C -0.147689 15 S 1.689082 16 O -0.712710 17 O -0.712707 APT charges: 1 1 C 0.026612 2 C 0.026833 3 C -0.167037 4 C -0.143371 5 C -0.143514 6 C -0.166886 7 C -0.482493 8 C -0.482727 9 H 0.151726 10 H 0.147747 11 H 0.147744 12 H 0.151675 13 H 0.167496 14 H 0.167521 15 S 1.689082 16 O -0.712710 17 O -0.712707 18 H 0.167493 19 H 0.167518 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.026612 2 C 0.026833 3 C -0.015311 4 C 0.004376 5 C 0.004230 6 C -0.015210 7 C -0.147505 8 C -0.147689 15 S 1.689082 16 O -0.712710 17 O -0.712707 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.0412 Y= 0.0016 Z= -0.0006 Tot= 3.0412 N-N= 3.293946190588D+02 E-N=-5.871485796988D+02 KE=-3.412848415380D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.195864 -0.901984 2 O -1.108105 -0.858023 3 O -1.103248 -1.109273 4 O -0.997243 -1.004589 5 O -0.988745 -1.003698 6 O -0.887503 -0.902238 7 O -0.852475 -0.855326 8 O -0.779788 -0.775835 9 O -0.743630 -0.605229 10 O -0.731298 -0.731762 11 O -0.630075 -0.624103 12 O -0.583242 -0.578051 13 O -0.582028 -0.491494 14 O -0.578399 -0.553608 15 O -0.557937 -0.411674 16 O -0.554036 -0.395305 17 O -0.545667 -0.565433 18 O -0.540188 -0.393181 19 O -0.524356 -0.500340 20 O -0.522659 -0.511305 21 O -0.469777 -0.467131 22 O -0.459651 -0.443616 23 O -0.458354 -0.264787 24 O -0.453354 -0.264293 25 O -0.450323 -0.441654 26 O -0.390321 -0.299536 27 O -0.358370 -0.393626 28 O -0.347921 -0.392024 29 O -0.318126 -0.325123 30 V -0.077277 -0.268273 31 V 0.004811 -0.286531 32 V 0.005109 -0.283756 33 V 0.005634 -0.140457 34 V 0.053316 -0.082816 35 V 0.089114 -0.242196 36 V 0.096435 -0.045707 37 V 0.136317 -0.200100 38 V 0.150364 -0.197787 39 V 0.162482 -0.238064 40 V 0.175917 -0.171874 41 V 0.177807 -0.209693 42 V 0.178226 -0.183384 43 V 0.184314 -0.199020 44 V 0.202159 -0.245426 45 V 0.204767 -0.247400 46 V 0.206313 -0.244177 47 V 0.210834 -0.247820 48 V 0.218081 -0.268691 49 V 0.219006 -0.251784 50 V 0.221079 -0.230552 51 V 0.222591 -0.221577 52 V 0.228228 -0.205227 53 V 0.261680 -0.117999 54 V 0.265681 -0.101053 55 V 0.268052 -0.101893 56 V 0.284536 -0.055214 57 V 0.309560 -0.020583 Total kinetic energy from orbitals=-3.412848415380D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 128.965 -0.004 129.250 0.010 -0.002 44.601 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 -0.000029664 -0.000088971 -0.000000652 2 6 0.000314933 0.000246456 -0.000000556 3 6 -0.000460684 -0.000046167 0.000001221 4 6 0.000318578 -0.000307980 -0.000000092 5 6 0.000315286 0.000319470 0.000000136 6 6 -0.000397228 -0.000090005 0.000000948 7 6 0.052480930 -0.044998423 0.000012431 8 6 0.052430532 0.044863237 0.000010761 9 1 0.000063341 0.000150510 -0.000000020 10 1 -0.000069424 0.000050086 -0.000000048 11 1 -0.000068157 -0.000031286 -0.000000082 12 1 0.000079109 -0.000093978 -0.000000001 13 1 -0.000085780 -0.000000942 0.000088440 14 1 -0.000062507 0.000017609 0.000158076 15 16 -0.104752476 -0.000017802 -0.000023201 16 8 0.000036991 0.000005777 0.000121469 17 8 0.000037091 0.000005690 -0.000121740 18 1 -0.000086971 0.000000952 -0.000088535 19 1 -0.000063899 0.000015766 -0.000158556 ------------------------------------------------------------------- Cartesian Forces: Max 0.104752476 RMS 0.018971346 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.065528368 RMS 0.009064116 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 --- -0.03709 -0.00424 -0.00368 0.00416 0.00937 Eigenvalues --- 0.01065 0.01144 0.01240 0.01749 0.02196 Eigenvalues --- 0.02217 0.02648 0.02705 0.02788 0.02948 Eigenvalues --- 0.03351 0.03411 0.03576 0.04214 0.04491 Eigenvalues --- 0.05038 0.05138 0.05176 0.06162 0.08695 Eigenvalues --- 0.10906 0.10970 0.11278 0.11283 0.13154 Eigenvalues --- 0.15042 0.15299 0.16491 0.23030 0.25696 Eigenvalues --- 0.25764 0.26200 0.26507 0.27076 0.27157 Eigenvalues --- 0.27761 0.28126 0.39323 0.40272 0.47260 Eigenvalues --- 0.50017 0.51286 0.52679 0.53566 0.54197 Eigenvalues --- 0.68208 Eigenvectors required to have negative eigenvalues: R17 R14 A31 A28 A22 1 0.64708 0.64684 -0.18466 -0.09649 -0.09649 A30 A24 D12 D9 D22 1 -0.09646 -0.09646 -0.07819 -0.07819 0.07818 RFO step: Lambda0=7.264263314D-02 Lambda=-1.45873927D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.289 Iteration 1 RMS(Cart)= 0.03588807 RMS(Int)= 0.00554533 Iteration 2 RMS(Cart)= 0.00778938 RMS(Int)= 0.00085028 Iteration 3 RMS(Cart)= 0.00002171 RMS(Int)= 0.00085016 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00085016 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67890 -0.00625 0.00000 0.00129 0.00114 2.68004 R2 2.66906 -0.00032 0.00000 0.00255 0.00254 2.67160 R3 2.75508 -0.00317 0.00000 -0.00755 -0.00739 2.74769 R4 2.66866 -0.00020 0.00000 0.00259 0.00255 2.67121 R5 2.75512 -0.00314 0.00000 -0.01778 -0.01806 2.73706 R6 2.63085 0.00010 0.00000 -0.00144 -0.00143 2.62942 R7 2.06094 -0.00015 0.00000 0.00021 0.00021 2.06115 R8 2.64231 0.00087 0.00000 0.00055 0.00060 2.64291 R9 2.05679 0.00003 0.00000 0.00004 0.00004 2.05683 R10 2.63092 0.00006 0.00000 -0.00131 -0.00127 2.62965 R11 2.05678 0.00004 0.00000 0.00005 0.00005 2.05683 R12 2.06070 -0.00009 0.00000 0.00030 0.00030 2.06100 R13 2.03906 -0.00009 0.00000 -0.00058 -0.00058 2.03848 R14 4.53534 -0.06550 0.00000 -0.01537 -0.01508 4.52026 R15 2.03906 -0.00009 0.00000 -0.00004 -0.00004 2.03902 R16 2.03928 -0.00016 0.00000 -0.00836 -0.00836 2.03093 R17 4.53539 -0.06553 0.00000 0.25815 0.25800 4.79339 R18 2.03928 -0.00016 0.00000 -0.00781 -0.00781 2.03147 R19 2.68714 -0.00009 0.00000 -0.00160 -0.00160 2.68554 R20 2.68714 -0.00009 0.00000 -0.00203 -0.00203 2.68511 A1 2.07072 0.00149 0.00000 -0.00282 -0.00286 2.06786 A2 2.19775 -0.00670 0.00000 0.01060 0.01049 2.20824 A3 2.01471 0.00520 0.00000 -0.00778 -0.00764 2.00708 A4 2.07133 0.00139 0.00000 -0.00072 -0.00056 2.07077 A5 2.19664 -0.00655 0.00000 0.00299 0.00239 2.19903 A6 2.01521 0.00517 0.00000 -0.00226 -0.00184 2.01337 A7 2.12523 -0.00129 0.00000 0.00218 0.00208 2.12730 A8 2.07543 0.00058 0.00000 -0.00255 -0.00250 2.07293 A9 2.08253 0.00071 0.00000 0.00037 0.00042 2.08295 A10 2.08680 -0.00014 0.00000 -0.00105 -0.00106 2.08574 A11 2.09685 0.00015 0.00000 0.00080 0.00081 2.09766 A12 2.09953 -0.00001 0.00000 0.00024 0.00025 2.09978 A13 2.08702 -0.00017 0.00000 -0.00058 -0.00056 2.08646 A14 2.09929 0.00002 0.00000 0.00010 0.00009 2.09938 A15 2.09687 0.00015 0.00000 0.00048 0.00047 2.09734 A16 2.12527 -0.00128 0.00000 0.00299 0.00295 2.12822 A17 2.07556 0.00056 0.00000 -0.00162 -0.00160 2.07395 A18 2.08236 0.00072 0.00000 -0.00137 -0.00135 2.08101 A19 2.05451 -0.00002 0.00000 0.00926 0.00965 2.06416 A20 1.80546 0.00000 0.00000 0.04574 0.04622 1.85168 A21 2.05450 -0.00003 0.00000 0.00357 0.00401 2.05852 A22 1.72309 0.00005 0.00000 -0.05447 -0.05431 1.66878 A23 2.00939 -0.00001 0.00000 0.01540 0.01346 2.02285 A24 1.72311 0.00005 0.00000 -0.04093 -0.04176 1.68134 A25 2.05408 0.00000 0.00000 0.03189 0.02827 2.08235 A26 1.80593 -0.00007 0.00000 -0.01824 -0.01839 1.78755 A27 2.05407 0.00000 0.00000 0.02620 0.02325 2.07733 A28 1.72323 0.00006 0.00000 -0.07482 -0.07423 1.64900 A29 2.00981 -0.00004 0.00000 0.03306 0.02713 2.03693 A30 1.72325 0.00006 0.00000 -0.06128 -0.06041 1.66284 A31 1.41900 0.01332 0.00000 -0.04109 -0.04131 1.37769 A32 1.92185 -0.00290 0.00000 -0.00953 -0.00957 1.91228 A33 1.92186 -0.00289 0.00000 0.00098 0.00084 1.92269 A34 1.92171 -0.00289 0.00000 -0.00323 -0.00356 1.91815 A35 1.92172 -0.00289 0.00000 0.00727 0.00695 1.92868 A36 2.20092 0.00222 0.00000 0.02108 0.02104 2.22196 D1 0.00000 0.00000 0.00000 0.00000 -0.00022 -0.00022 D2 -3.14158 0.00000 0.00000 0.00529 0.00481 -3.13677 D3 3.14159 0.00000 0.00000 -0.00528 -0.00556 3.13603 D4 0.00001 0.00000 0.00000 0.00001 -0.00053 -0.00052 D5 -0.00001 0.00000 0.00000 -0.00299 -0.00280 -0.00281 D6 3.14159 0.00000 0.00000 -0.00086 -0.00079 3.14080 D7 3.14159 0.00000 0.00000 0.00175 0.00193 -3.13966 D8 0.00000 0.00000 0.00000 0.00387 0.00394 0.00394 D9 1.87724 0.00005 0.00000 -0.05703 -0.05717 1.82007 D10 -0.00012 0.00000 0.00000 -0.02397 -0.02477 -0.02489 D11 -1.87750 -0.00005 0.00000 -0.00483 -0.00513 -1.88263 D12 -1.26436 0.00005 0.00000 -0.06216 -0.06235 -1.32671 D13 3.14147 0.00000 0.00000 -0.02910 -0.02995 3.11152 D14 1.26409 -0.00005 0.00000 -0.00996 -0.01031 1.25378 D15 0.00000 0.00000 0.00000 0.00298 0.00310 0.00310 D16 3.14159 0.00000 0.00000 0.00086 0.00086 -3.14073 D17 3.14159 0.00000 0.00000 -0.00176 -0.00141 3.14018 D18 -0.00001 0.00000 0.00000 -0.00388 -0.00364 -0.00365 D19 -1.87755 -0.00003 0.00000 0.11216 0.11342 -1.76413 D20 0.00011 0.00000 0.00000 0.02395 0.02363 0.02374 D21 1.87778 0.00003 0.00000 -0.05032 -0.05136 1.82641 D22 1.26406 -0.00003 0.00000 0.11729 0.11830 1.38236 D23 -3.14147 0.00000 0.00000 0.02909 0.02851 -3.11296 D24 -1.26381 0.00003 0.00000 -0.04519 -0.04648 -1.31029 D25 -0.00001 0.00000 0.00000 -0.00301 -0.00297 -0.00297 D26 3.14158 0.00000 0.00000 -0.00313 -0.00317 3.13841 D27 3.14159 0.00000 0.00000 -0.00088 -0.00072 3.14087 D28 0.00000 0.00000 0.00000 -0.00100 -0.00092 -0.00093 D29 0.00000 0.00000 0.00000 0.00000 -0.00008 -0.00008 D30 3.14159 0.00000 0.00000 -0.00012 -0.00017 3.14143 D31 -3.14159 0.00000 0.00000 0.00012 0.00012 -3.14147 D32 0.00000 0.00000 0.00000 0.00000 0.00004 0.00004 D33 0.00001 0.00000 0.00000 0.00301 0.00298 0.00299 D34 -3.14159 0.00000 0.00000 0.00088 0.00097 -3.14063 D35 -3.14158 0.00000 0.00000 0.00313 0.00307 -3.13852 D36 0.00000 0.00000 0.00000 0.00100 0.00105 0.00105 D37 0.00012 0.00000 0.00000 0.02558 0.02533 0.02545 D38 1.89066 0.00150 0.00000 0.00874 0.00883 1.89949 D39 -1.89043 -0.00150 0.00000 0.03165 0.03155 -1.85888 D40 -2.11807 0.00001 0.00000 0.02105 0.02160 -2.09647 D41 -0.22753 0.00151 0.00000 0.00422 0.00510 -0.22243 D42 2.27457 -0.00149 0.00000 0.02712 0.02782 2.30238 D43 2.11832 -0.00001 0.00000 0.02902 0.02800 2.14632 D44 -2.27433 0.00149 0.00000 0.01219 0.01150 -2.26283 D45 0.22777 -0.00151 0.00000 0.03509 0.03422 0.26199 D46 -0.00012 0.00000 0.00000 -0.02559 -0.02525 -0.02537 D47 -1.89081 -0.00149 0.00000 -0.00180 -0.00178 -1.89260 D48 1.89058 0.00149 0.00000 -0.03860 -0.03853 1.85204 D49 2.11782 0.00000 0.00000 -0.02513 -0.02548 2.09234 D50 0.22713 -0.00149 0.00000 -0.00134 -0.00201 0.22512 D51 -2.27467 0.00150 0.00000 -0.03814 -0.03876 -2.31343 D52 -2.11806 0.00000 0.00000 -0.02498 -0.02403 -2.14209 D53 2.27444 -0.00150 0.00000 -0.00119 -0.00057 2.27387 D54 -0.22736 0.00149 0.00000 -0.03800 -0.03732 -0.26468 Item Value Threshold Converged? Maximum Force 0.065528 0.000450 NO RMS Force 0.009064 0.000300 NO Maximum Displacement 0.138015 0.001800 NO RMS Displacement 0.040701 0.001200 NO Predicted change in Energy= 1.608065D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.829001 0.683013 -0.012439 2 6 0 -0.849456 -0.735056 -0.012594 3 6 0 -2.099529 -1.394755 0.002089 4 6 0 -3.300907 -0.692865 0.012912 5 6 0 -3.281628 0.705570 0.012890 6 6 0 -2.061732 1.375008 0.002149 7 6 0 0.351813 1.531414 -0.019747 8 6 0 0.309959 -1.603115 -0.020722 9 1 0 -2.117603 -2.485319 0.002819 10 1 0 -4.248016 -1.229144 0.021134 11 1 0 -4.213817 1.267382 0.021133 12 1 0 -2.052638 2.465605 0.003104 13 1 0 0.624111 2.020034 -0.942098 14 1 0 0.616893 -2.062368 -0.942624 15 16 0 2.231232 0.052391 0.025256 16 8 0 2.882916 0.072380 -1.237482 17 8 0 2.839964 0.072899 1.308995 18 1 0 0.597554 2.063763 0.886046 19 1 0 0.591232 -2.106137 0.886745 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.418217 0.000000 3 C 2.435482 1.413542 0.000000 4 C 2.829135 2.451947 1.391429 0.000000 5 C 2.452862 2.826927 2.410153 1.398567 0.000000 6 C 1.413752 2.433557 2.770020 2.410761 1.391549 7 C 1.454015 2.565148 3.817332 4.276780 3.726256 8 C 2.554150 1.448391 2.418588 3.723982 4.269737 9 H 3.420388 2.161447 1.090714 2.147837 3.396590 10 H 3.917542 3.434453 2.154944 1.088429 2.162658 11 H 3.435054 3.915332 3.399639 2.162415 1.088429 12 H 2.162213 3.419375 3.860645 3.396204 2.146681 13 H 2.182528 3.259739 4.468835 4.865967 4.230203 14 H 3.239285 2.185610 2.952480 4.258843 4.875751 15 S 3.124760 3.179959 4.566208 5.582125 5.551434 16 O 3.956253 4.010350 5.339830 6.355215 6.321864 17 O 3.947117 4.001401 5.316071 6.322700 6.289201 18 H 2.179175 3.276397 4.474034 4.853799 4.201803 19 H 3.256524 2.182717 2.920424 4.231982 4.865014 6 7 8 9 10 6 C 0.000000 7 C 2.418707 0.000000 8 C 3.807185 3.134809 0.000000 9 H 3.860731 4.715153 2.583001 0.000000 10 H 3.400265 5.364772 4.573482 2.473251 0.000000 11 H 2.154858 4.573441 5.357803 4.298513 2.496760 12 H 1.090636 2.579655 4.704989 4.951350 4.297811 13 H 2.919146 1.078716 3.751645 5.357991 5.934862 14 H 4.459055 3.719844 1.074721 2.924075 5.028959 15 S 4.492147 2.392017 2.536554 5.035160 6.604770 16 O 5.261470 3.165145 3.302711 5.751987 7.357192 17 O 5.237362 3.175487 3.313321 5.729576 7.320749 18 H 2.885734 1.079002 3.788263 5.370876 5.922065 19 H 4.465321 3.756438 1.075008 2.874524 4.993667 11 12 13 14 15 11 H 0.000000 12 H 2.471186 0.000000 13 H 4.989975 2.873487 0.000000 14 H 5.945739 5.340724 4.082408 0.000000 15 S 6.558572 4.916872 2.718497 2.831093 0.000000 16 O 7.305872 5.623725 2.997133 3.127131 1.421127 17 O 7.269196 5.600710 3.710628 3.817224 1.420901 18 H 4.952938 2.822159 1.828860 4.513243 2.730472 19 H 5.934510 5.354595 4.513428 1.830073 2.844470 16 17 18 19 16 O 0.000000 17 O 2.546839 0.000000 18 H 3.701062 3.028338 0.000000 19 H 3.809212 3.159635 4.169905 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.825197 0.684678 -0.018525 2 6 0 -0.870804 -0.732805 -0.017212 3 6 0 -2.132333 -1.370207 0.001900 4 6 0 -3.321033 -0.647103 0.015656 5 6 0 -3.276950 0.750769 0.014190 6 6 0 -2.045409 1.398448 -0.000900 7 6 0 0.370453 1.511988 -0.030241 8 6 0 0.272999 -1.621305 -0.027982 9 1 0 -2.169748 -2.460277 0.003766 10 1 0 -4.277476 -1.166485 0.027271 11 1 0 -4.198997 1.329039 0.024692 12 1 0 -2.016967 2.488713 -0.001053 13 1 0 0.648573 1.994834 -0.953894 14 1 0 0.568936 -2.086795 -0.950352 15 16 0 2.223467 -0.000104 0.010551 16 8 0 2.871565 0.007135 -1.254170 17 8 0 2.836365 0.010804 1.292424 18 1 0 0.628350 2.040742 0.874278 19 1 0 0.548059 -2.128387 0.879129 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3312753 0.5580509 0.4994778 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 328.3732876783 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\ksg115\Desktop\Y3 Comp Lab\Exercise 3\chelotropic\chelo opt pm6 TS berny.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999986 0.000505 0.000737 0.005214 Ang= 0.61 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.593204288877E-01 A.U. after 19 cycles NFock= 18 Conv=0.67D-08 -V/T= 1.0017 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 -0.000808762 0.001261157 -0.000207065 2 6 -0.001154008 -0.000462480 -0.000186434 3 6 -0.000445305 -0.000021966 0.000385316 4 6 0.000292243 -0.000157413 0.000001266 5 6 0.000317759 0.000152191 0.000006982 6 6 -0.000403843 -0.000085745 0.000366150 7 6 0.051483877 -0.039522359 0.001182248 8 6 0.048006878 0.039863151 0.001087390 9 1 0.000055491 0.000133797 -0.000008705 10 1 -0.000052090 0.000048266 -0.000027086 11 1 -0.000059330 -0.000029565 -0.000029082 12 1 0.000084382 -0.000089664 -0.000015964 13 1 -0.001185126 0.000786116 -0.000044306 14 1 -0.000602800 -0.000648368 -0.000376646 15 16 -0.094373436 -0.001727713 -0.002083378 16 8 0.000682053 0.000233815 0.000307175 17 8 0.000561318 0.000252943 -0.000205450 18 1 -0.001406871 0.001318815 -0.000262195 19 1 -0.000992431 -0.001304980 0.000109782 ------------------------------------------------------------------- Cartesian Forces: Max 0.094373436 RMS 0.017289010 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.057977609 RMS 0.007901316 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 --- -0.04145 -0.00445 -0.00375 0.00416 0.00935 Eigenvalues --- 0.01065 0.01144 0.01240 0.01749 0.02195 Eigenvalues --- 0.02216 0.02648 0.02704 0.02788 0.02948 Eigenvalues --- 0.03372 0.03409 0.03573 0.04205 0.04488 Eigenvalues --- 0.05033 0.05139 0.05164 0.06168 0.08690 Eigenvalues --- 0.10906 0.10933 0.11277 0.11280 0.13143 Eigenvalues --- 0.15042 0.15299 0.16490 0.23024 0.25696 Eigenvalues --- 0.25764 0.26200 0.26507 0.27069 0.27153 Eigenvalues --- 0.27760 0.28126 0.39322 0.40243 0.47247 Eigenvalues --- 0.50017 0.51286 0.52671 0.53565 0.54197 Eigenvalues --- 0.68206 Eigenvectors required to have negative eigenvalues: R17 R14 A31 A28 A22 1 -0.67683 -0.61846 0.18077 0.10219 0.09780 D22 D19 A24 A30 D12 1 -0.09646 -0.09500 0.09436 0.09425 0.08072 RFO step: Lambda0=6.073885520D-02 Lambda=-1.28554957D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.324 Iteration 1 RMS(Cart)= 0.04191656 RMS(Int)= 0.00598028 Iteration 2 RMS(Cart)= 0.00842416 RMS(Int)= 0.00077386 Iteration 3 RMS(Cart)= 0.00002603 RMS(Int)= 0.00077368 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00077368 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68004 -0.00416 0.00000 0.00291 0.00277 2.68282 R2 2.67160 -0.00029 0.00000 0.00230 0.00229 2.67389 R3 2.74769 -0.00203 0.00000 -0.00727 -0.00709 2.74060 R4 2.67121 -0.00018 0.00000 0.00179 0.00175 2.67296 R5 2.73706 -0.00133 0.00000 -0.01620 -0.01647 2.72059 R6 2.62942 0.00007 0.00000 -0.00120 -0.00119 2.62823 R7 2.06115 -0.00013 0.00000 0.00016 0.00016 2.06131 R8 2.64291 0.00067 0.00000 0.00029 0.00035 2.64326 R9 2.05683 0.00002 0.00000 0.00002 0.00002 2.05685 R10 2.62965 0.00004 0.00000 -0.00110 -0.00106 2.62859 R11 2.05683 0.00004 0.00000 0.00013 0.00013 2.05696 R12 2.06100 -0.00009 0.00000 0.00034 0.00034 2.06134 R13 2.03848 0.00009 0.00000 -0.00058 -0.00058 2.03790 R14 4.52026 -0.05798 0.00000 -0.01394 -0.01364 4.50662 R15 2.03902 0.00011 0.00000 0.00056 0.00056 2.03958 R16 2.03093 0.00043 0.00000 -0.00628 -0.00628 2.02465 R17 4.79339 -0.05635 0.00000 0.26299 0.26281 5.05621 R18 2.03147 0.00044 0.00000 -0.00514 -0.00514 2.02633 R19 2.68554 0.00004 0.00000 -0.00133 -0.00133 2.68421 R20 2.68511 0.00006 0.00000 -0.00204 -0.00204 2.68307 A1 2.06786 0.00107 0.00000 -0.00391 -0.00394 2.06392 A2 2.20824 -0.00539 0.00000 0.01015 0.00998 2.21822 A3 2.00708 0.00432 0.00000 -0.00628 -0.00612 2.00096 A4 2.07077 0.00109 0.00000 0.00013 0.00030 2.07107 A5 2.19903 -0.00553 0.00000 -0.00018 -0.00084 2.19819 A6 2.01337 0.00444 0.00000 0.00000 0.00047 2.01384 A7 2.12730 -0.00109 0.00000 0.00182 0.00170 2.12901 A8 2.07293 0.00049 0.00000 -0.00209 -0.00203 2.07090 A9 2.08295 0.00060 0.00000 0.00026 0.00031 2.08326 A10 2.08574 -0.00001 0.00000 -0.00108 -0.00109 2.08466 A11 2.09766 0.00008 0.00000 0.00072 0.00072 2.09838 A12 2.09978 -0.00006 0.00000 0.00036 0.00036 2.10015 A13 2.08646 -0.00001 0.00000 -0.00029 -0.00027 2.08619 A14 2.09938 -0.00005 0.00000 0.00004 0.00002 2.09941 A15 2.09734 0.00006 0.00000 0.00026 0.00025 2.09759 A16 2.12822 -0.00104 0.00000 0.00330 0.00325 2.13147 A17 2.07395 0.00043 0.00000 -0.00190 -0.00188 2.07208 A18 2.08101 0.00061 0.00000 -0.00141 -0.00138 2.07962 A19 2.06416 -0.00038 0.00000 0.00991 0.01043 2.07460 A20 1.85168 -0.00017 0.00000 0.04883 0.04912 1.90079 A21 2.05852 -0.00057 0.00000 -0.00153 -0.00115 2.05737 A22 1.66878 0.00097 0.00000 -0.05477 -0.05433 1.61445 A23 2.02285 -0.00012 0.00000 0.01128 0.00973 2.03259 A24 1.68134 0.00121 0.00000 -0.03217 -0.03298 1.64837 A25 2.08235 -0.00008 0.00000 0.02722 0.02350 2.10585 A26 1.78755 -0.00070 0.00000 -0.01738 -0.01776 1.76979 A27 2.07733 -0.00033 0.00000 0.01633 0.01399 2.09132 A28 1.64900 0.00077 0.00000 -0.07831 -0.07774 1.57127 A29 2.03693 -0.00011 0.00000 0.01824 0.01320 2.05014 A30 1.66284 0.00116 0.00000 -0.04633 -0.04533 1.61751 A31 1.37769 0.01178 0.00000 -0.04310 -0.04335 1.33434 A32 1.91228 -0.00248 0.00000 -0.01552 -0.01549 1.89679 A33 1.92269 -0.00236 0.00000 0.00370 0.00367 1.92637 A34 1.91815 -0.00225 0.00000 -0.00581 -0.00637 1.91178 A35 1.92868 -0.00209 0.00000 0.01611 0.01580 1.94447 A36 2.22196 0.00143 0.00000 0.01840 0.01828 2.24025 D1 -0.00022 0.00000 0.00000 -0.00068 -0.00099 -0.00121 D2 -3.13677 0.00007 0.00000 0.00922 0.00856 -3.12821 D3 3.13603 -0.00006 0.00000 -0.01081 -0.01124 3.12479 D4 -0.00052 0.00001 0.00000 -0.00091 -0.00170 -0.00222 D5 -0.00281 -0.00005 0.00000 -0.00526 -0.00501 -0.00782 D6 3.14080 -0.00002 0.00000 -0.00125 -0.00115 3.13964 D7 -3.13966 0.00004 0.00000 0.00367 0.00394 -3.13572 D8 0.00394 0.00007 0.00000 0.00769 0.00780 0.01174 D9 1.82007 0.00087 0.00000 -0.06734 -0.06747 1.75260 D10 -0.02489 -0.00003 0.00000 -0.03614 -0.03720 -0.06210 D11 -1.88263 -0.00115 0.00000 -0.02732 -0.02767 -1.91030 D12 -1.32671 0.00080 0.00000 -0.07716 -0.07740 -1.40411 D13 3.11152 -0.00010 0.00000 -0.04596 -0.04714 3.06438 D14 1.25378 -0.00122 0.00000 -0.03714 -0.03760 1.21618 D15 0.00310 0.00005 0.00000 0.00620 0.00637 0.00947 D16 -3.14073 0.00002 0.00000 0.00173 0.00173 -3.13900 D17 3.14018 -0.00005 0.00000 -0.00266 -0.00219 3.13799 D18 -0.00365 -0.00007 0.00000 -0.00714 -0.00682 -0.01048 D19 -1.76413 -0.00046 0.00000 0.12809 0.12901 -1.63511 D20 0.02374 -0.00001 0.00000 0.03288 0.03232 0.05606 D21 1.82641 0.00084 0.00000 -0.02761 -0.02821 1.79820 D22 1.38236 -0.00038 0.00000 0.13770 0.13828 1.52064 D23 -3.11296 0.00007 0.00000 0.04249 0.04159 -3.07137 D24 -1.31029 0.00091 0.00000 -0.01800 -0.01894 -1.32923 D25 -0.00297 -0.00005 0.00000 -0.00580 -0.00575 -0.00873 D26 3.13841 -0.00004 0.00000 -0.00632 -0.00637 3.13204 D27 3.14087 -0.00002 0.00000 -0.00130 -0.00108 3.13979 D28 -0.00093 -0.00001 0.00000 -0.00181 -0.00170 -0.00263 D29 -0.00008 0.00000 0.00000 -0.00021 -0.00032 -0.00040 D30 3.14143 0.00000 0.00000 -0.00053 -0.00059 3.14084 D31 -3.14147 0.00000 0.00000 0.00031 0.00030 -3.14117 D32 0.00004 0.00000 0.00000 -0.00002 0.00003 0.00007 D33 0.00299 0.00005 0.00000 0.00577 0.00574 0.00873 D34 -3.14063 0.00001 0.00000 0.00174 0.00187 -3.13876 D35 -3.13852 0.00004 0.00000 0.00609 0.00601 -3.13251 D36 0.00105 0.00001 0.00000 0.00206 0.00214 0.00319 D37 0.02545 0.00024 0.00000 0.03573 0.03544 0.06090 D38 1.89949 0.00174 0.00000 0.01758 0.01772 1.91721 D39 -1.85888 -0.00153 0.00000 0.03274 0.03267 -1.82621 D40 -2.09647 0.00032 0.00000 0.03258 0.03298 -2.06348 D41 -0.22243 0.00182 0.00000 0.01443 0.01526 -0.20717 D42 2.30238 -0.00145 0.00000 0.02959 0.03021 2.33260 D43 2.14632 0.00007 0.00000 0.03599 0.03502 2.18134 D44 -2.26283 0.00157 0.00000 0.01783 0.01730 -2.24553 D45 0.26199 -0.00170 0.00000 0.03300 0.03224 0.29423 D46 -0.02537 -0.00023 0.00000 -0.03536 -0.03486 -0.06023 D47 -1.89260 -0.00156 0.00000 -0.00559 -0.00564 -1.89823 D48 1.85204 0.00131 0.00000 -0.04703 -0.04709 1.80495 D49 2.09234 -0.00024 0.00000 -0.03466 -0.03463 2.05771 D50 0.22512 -0.00157 0.00000 -0.00490 -0.00541 0.21971 D51 -2.31343 0.00130 0.00000 -0.04633 -0.04687 -2.36029 D52 -2.14209 -0.00009 0.00000 -0.03380 -0.03266 -2.17475 D53 2.27387 -0.00141 0.00000 -0.00403 -0.00343 2.27044 D54 -0.26468 0.00145 0.00000 -0.04547 -0.04489 -0.30957 Item Value Threshold Converged? Maximum Force 0.057978 0.000450 NO RMS Force 0.007901 0.000300 NO Maximum Displacement 0.157216 0.001800 NO RMS Displacement 0.046790 0.001200 NO Predicted change in Energy= 1.404008D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.831251 0.655764 -0.032206 2 6 0 -0.873879 -0.763281 -0.032928 3 6 0 -2.134216 -1.404217 0.005416 4 6 0 -3.325174 -0.686429 0.032388 5 6 0 -3.285409 0.711756 0.032168 6 6 0 -2.056402 1.362661 0.005487 7 6 0 0.351163 1.495344 -0.048387 8 6 0 0.265559 -1.643026 -0.052698 9 1 0 -2.166706 -2.494529 0.007335 10 1 0 -4.279671 -1.209133 0.052702 11 1 0 -4.209130 1.287218 0.052385 12 1 0 -2.032490 2.453209 0.008172 13 1 0 0.663451 1.936839 -0.981405 14 1 0 0.646491 -2.022817 -0.979272 15 16 0 2.286651 0.106516 0.062548 16 8 0 2.949909 0.149459 -1.192782 17 8 0 2.856313 0.155472 1.362156 18 1 0 0.591639 2.045722 0.848354 19 1 0 0.574500 -2.135827 0.848134 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419685 0.000000 3 C 2.437756 1.414468 0.000000 4 C 2.832897 2.453369 1.390801 0.000000 5 C 2.455641 2.827622 2.409005 1.398751 0.000000 6 C 1.414963 2.432995 2.767973 2.410245 1.390988 7 C 1.450262 2.569505 3.819353 4.275759 3.720908 8 C 2.547124 1.439674 2.412328 3.716945 4.261640 9 H 3.421892 2.161074 1.090797 2.147534 3.395936 10 H 3.921307 3.435918 2.154825 1.088438 2.163052 11 H 3.437435 3.916085 3.398720 2.162652 1.088497 12 H 2.162271 3.419047 3.858769 3.395431 2.145470 13 H 2.185467 3.248636 4.468043 4.880414 4.256954 14 H 3.202414 2.189412 3.014069 4.310860 4.894972 15 S 3.167328 3.279423 4.672221 5.667650 5.604917 16 O 3.987537 4.098745 5.449580 6.447978 6.379332 17 O 3.973998 4.087138 5.401736 6.378703 6.308650 18 H 2.175313 3.288602 4.476931 4.844778 4.180566 19 H 3.247170 2.181274 2.929602 4.239535 4.865535 6 7 8 9 10 6 C 0.000000 7 C 2.411819 0.000000 8 C 3.798558 3.139540 0.000000 9 H 3.858767 4.718247 2.577707 0.000000 10 H 3.399895 5.363678 4.567109 2.473645 0.000000 11 H 2.154560 4.566151 5.349786 4.298272 2.497348 12 H 1.090814 2.569534 4.697220 4.949558 4.297041 13 H 2.949786 1.078408 3.719710 5.350179 5.949872 14 H 4.442617 3.651195 1.071397 3.018275 5.098444 15 S 4.521423 2.384799 2.675629 5.157603 6.696837 16 O 5.288748 3.142376 3.423234 5.883086 7.460820 17 O 5.237615 3.171855 3.456648 5.838558 7.382349 18 H 2.861663 1.079301 3.811179 5.378630 5.912428 19 H 4.457703 3.746870 1.072286 2.889605 5.005442 11 12 13 14 15 11 H 0.000000 12 H 2.469666 0.000000 13 H 5.023224 2.917876 0.000000 14 H 5.966382 5.309125 3.959693 0.000000 15 S 6.602222 4.915782 2.659830 2.882633 0.000000 16 O 7.355051 5.619062 2.909862 3.173343 1.420425 17 O 7.274395 5.568955 3.670720 3.887228 1.419821 18 H 4.925066 2.785320 1.834402 4.460520 2.692782 19 H 5.935788 5.344267 4.465616 1.832312 2.928602 16 17 18 19 16 O 0.000000 17 O 2.556659 0.000000 18 H 3.650135 2.994291 0.000000 19 H 3.876911 3.274285 4.181584 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.825087 0.658946 -0.048301 2 6 0 -0.919273 -0.757593 -0.041210 3 6 0 -2.201753 -1.352043 0.009700 4 6 0 -3.365598 -0.591268 0.041550 5 6 0 -3.275038 0.804526 0.033647 6 6 0 -2.023417 1.410137 -0.005425 7 6 0 0.386910 1.454854 -0.077533 8 6 0 0.187254 -1.678305 -0.064626 9 1 0 -2.273839 -2.440427 0.017621 10 1 0 -4.338286 -1.078785 0.071578 11 1 0 -4.177054 1.413313 0.057548 12 1 0 -1.959860 2.499092 -0.008681 13 1 0 0.708062 1.880004 -1.015121 14 1 0 0.547197 -2.076352 -0.991929 15 16 0 2.271411 -0.002908 0.026645 16 8 0 2.926395 0.009571 -1.233691 17 8 0 2.852168 0.031809 1.321793 18 1 0 0.653926 2.000610 0.814511 19 1 0 0.484799 -2.177494 0.836525 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3267038 0.5452132 0.4895726 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 327.3621401235 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\ksg115\Desktop\Y3 Comp Lab\Exercise 3\chelotropic\chelo opt pm6 TS berny.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999982 0.002307 0.000875 0.005430 Ang= 0.68 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.730191397548E-01 A.U. after 20 cycles NFock= 19 Conv=0.41D-08 -V/T= 1.0021 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 -0.000406446 0.003029910 -0.001020257 2 6 -0.001657338 -0.001391297 -0.000801243 3 6 -0.001115990 0.000051714 0.001529396 4 6 0.000540079 -0.000587006 0.000012770 5 6 0.000614983 0.000530989 0.000038686 6 6 -0.001046557 -0.000092262 0.001444039 7 6 0.047062522 -0.033856723 0.002585561 8 6 0.040780721 0.033976204 0.002162382 9 1 0.000041896 0.000114188 -0.000043057 10 1 -0.000045402 0.000044687 -0.000115456 11 1 -0.000061923 -0.000021890 -0.000125527 12 1 0.000081648 -0.000078181 -0.000068348 13 1 -0.001633986 0.000781807 -0.000377113 14 1 -0.000183406 -0.000344448 -0.001192642 15 16 -0.080180104 -0.002973815 -0.004004168 16 8 0.001032220 0.000504581 0.000371314 17 8 0.000719952 0.000602353 -0.000102827 18 1 -0.002575372 0.002708826 -0.000665488 19 1 -0.001967498 -0.002999638 0.000371977 ------------------------------------------------------------------- Cartesian Forces: Max 0.080180104 RMS 0.014928085 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.049064139 RMS 0.006570226 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 2 3 ITU= 0 0 0 Eigenvalues --- -0.04820 -0.00492 -0.00336 0.00416 0.00916 Eigenvalues --- 0.01064 0.01144 0.01240 0.01748 0.02193 Eigenvalues --- 0.02212 0.02648 0.02701 0.02786 0.02947 Eigenvalues --- 0.03397 0.03405 0.03564 0.04187 0.04476 Eigenvalues --- 0.05014 0.05075 0.05164 0.06167 0.08682 Eigenvalues --- 0.10839 0.10906 0.11274 0.11276 0.13109 Eigenvalues --- 0.15042 0.15296 0.16486 0.22993 0.25696 Eigenvalues --- 0.25763 0.26199 0.26504 0.27047 0.27146 Eigenvalues --- 0.27758 0.28126 0.39297 0.40176 0.47213 Eigenvalues --- 0.50016 0.51285 0.52653 0.53563 0.54196 Eigenvalues --- 0.68197 Eigenvectors required to have negative eigenvalues: R17 R14 A31 D22 D19 1 -0.68697 -0.60170 0.17806 -0.12732 -0.12134 A28 A22 D12 D9 A24 1 0.11509 0.10379 0.09801 0.09260 0.08839 RFO step: Lambda0=4.526827133D-02 Lambda=-1.70577733D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.393 Iteration 1 RMS(Cart)= 0.05195723 RMS(Int)= 0.00565399 Iteration 2 RMS(Cart)= 0.00789000 RMS(Int)= 0.00066899 Iteration 3 RMS(Cart)= 0.00002404 RMS(Int)= 0.00066882 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00066882 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68282 -0.00211 0.00000 0.00480 0.00465 2.68747 R2 2.67389 0.00016 0.00000 0.00440 0.00439 2.67828 R3 2.74060 -0.00186 0.00000 -0.01035 -0.01013 2.73047 R4 2.67296 0.00029 0.00000 0.00321 0.00315 2.67611 R5 2.72059 -0.00020 0.00000 -0.01535 -0.01568 2.70491 R6 2.62823 -0.00029 0.00000 -0.00323 -0.00321 2.62503 R7 2.06131 -0.00012 0.00000 0.00005 0.00005 2.06136 R8 2.64326 0.00087 0.00000 0.00238 0.00245 2.64571 R9 2.05685 0.00002 0.00000 0.00001 0.00001 2.05686 R10 2.62859 -0.00028 0.00000 -0.00315 -0.00310 2.62549 R11 2.05696 0.00004 0.00000 0.00029 0.00029 2.05725 R12 2.06134 -0.00008 0.00000 0.00036 0.00036 2.06170 R13 2.03790 0.00017 0.00000 -0.00072 -0.00072 2.03717 R14 4.50662 -0.04906 0.00000 -0.01099 -0.01062 4.49600 R15 2.03958 0.00025 0.00000 0.00183 0.00183 2.04141 R16 2.02465 0.00109 0.00000 -0.00202 -0.00202 2.02263 R17 5.05621 -0.04575 0.00000 0.25863 0.25840 5.31461 R18 2.02633 0.00112 0.00000 0.00013 0.00013 2.02645 R19 2.68421 0.00017 0.00000 -0.00092 -0.00092 2.68330 R20 2.68307 0.00022 0.00000 -0.00219 -0.00219 2.68088 A1 2.06392 0.00061 0.00000 -0.00550 -0.00555 2.05837 A2 2.21822 -0.00416 0.00000 0.00740 0.00712 2.22534 A3 2.00096 0.00355 0.00000 -0.00214 -0.00198 1.99898 A4 2.07107 0.00073 0.00000 0.00100 0.00117 2.07224 A5 2.19819 -0.00456 0.00000 -0.00575 -0.00666 2.19153 A6 2.01384 0.00382 0.00000 0.00453 0.00512 2.01896 A7 2.12901 -0.00086 0.00000 0.00134 0.00117 2.13018 A8 2.07090 0.00039 0.00000 -0.00246 -0.00240 2.06850 A9 2.08326 0.00047 0.00000 0.00107 0.00113 2.08439 A10 2.08466 0.00013 0.00000 -0.00094 -0.00096 2.08370 A11 2.09838 0.00000 0.00000 0.00150 0.00151 2.09989 A12 2.10015 -0.00013 0.00000 -0.00056 -0.00055 2.09959 A13 2.08619 0.00017 0.00000 0.00032 0.00033 2.08652 A14 2.09941 -0.00014 0.00000 -0.00111 -0.00111 2.09829 A15 2.09759 -0.00003 0.00000 0.00079 0.00078 2.09837 A16 2.13147 -0.00078 0.00000 0.00362 0.00354 2.13501 A17 2.07208 0.00030 0.00000 -0.00327 -0.00325 2.06883 A18 2.07962 0.00048 0.00000 -0.00039 -0.00037 2.07925 A19 2.07460 -0.00056 0.00000 0.01365 0.01449 2.08909 A20 1.90079 0.00008 0.00000 0.05329 0.05337 1.95416 A21 2.05737 -0.00109 0.00000 -0.01056 -0.01056 2.04681 A22 1.61445 0.00131 0.00000 -0.05881 -0.05821 1.55624 A23 2.03259 -0.00004 0.00000 0.00644 0.00547 2.03805 A24 1.64837 0.00205 0.00000 -0.01511 -0.01578 1.63259 A25 2.10585 0.00005 0.00000 0.02560 0.02184 2.12769 A26 1.76979 -0.00100 0.00000 -0.01341 -0.01398 1.75581 A27 2.09132 -0.00062 0.00000 0.00403 0.00298 2.09430 A28 1.57127 0.00074 0.00000 -0.09315 -0.09263 1.47863 A29 2.05014 0.00004 0.00000 0.00401 0.00089 2.05102 A30 1.61751 0.00219 0.00000 -0.01220 -0.01111 1.60639 A31 1.33434 0.00960 0.00000 -0.04690 -0.04722 1.28712 A32 1.89679 -0.00210 0.00000 -0.02693 -0.02700 1.86979 A33 1.92637 -0.00181 0.00000 0.01009 0.01028 1.93665 A34 1.91178 -0.00169 0.00000 -0.01471 -0.01587 1.89592 A35 1.94447 -0.00116 0.00000 0.03280 0.03259 1.97706 A36 2.24025 0.00081 0.00000 0.01599 0.01576 2.25600 D1 -0.00121 0.00001 0.00000 -0.00095 -0.00133 -0.00253 D2 -3.12821 0.00022 0.00000 0.01866 0.01781 -3.11040 D3 3.12479 -0.00018 0.00000 -0.02113 -0.02175 3.10304 D4 -0.00222 0.00003 0.00000 -0.00153 -0.00261 -0.00483 D5 -0.00782 -0.00017 0.00000 -0.01101 -0.01072 -0.01854 D6 3.13964 -0.00003 0.00000 -0.00214 -0.00205 3.13759 D7 -3.13572 0.00007 0.00000 0.00661 0.00700 -3.12872 D8 0.01174 0.00021 0.00000 0.01548 0.01567 0.02741 D9 1.75260 0.00111 0.00000 -0.08299 -0.08301 1.66959 D10 -0.06210 -0.00029 0.00000 -0.05142 -0.05267 -0.11477 D11 -1.91030 -0.00233 0.00000 -0.06185 -0.06203 -1.97233 D12 -1.40411 0.00090 0.00000 -0.10259 -0.10287 -1.50698 D13 3.06438 -0.00050 0.00000 -0.07102 -0.07254 2.99184 D14 1.21618 -0.00254 0.00000 -0.08144 -0.08190 1.13428 D15 0.00947 0.00015 0.00000 0.01235 0.01257 0.02204 D16 -3.13900 0.00004 0.00000 0.00286 0.00291 -3.13609 D17 3.13799 -0.00011 0.00000 -0.00530 -0.00480 3.13320 D18 -0.01048 -0.00022 0.00000 -0.01478 -0.01446 -0.02493 D19 -1.63511 -0.00016 0.00000 0.15454 0.15522 -1.47990 D20 0.05606 0.00011 0.00000 0.04197 0.04107 0.09713 D21 1.79820 0.00191 0.00000 0.02039 0.02012 1.81833 D22 1.52064 0.00006 0.00000 0.17360 0.17386 1.69451 D23 -3.07137 0.00034 0.00000 0.06103 0.05971 -3.01166 D24 -1.32923 0.00214 0.00000 0.03945 0.03877 -1.29046 D25 -0.00873 -0.00016 0.00000 -0.01185 -0.01181 -0.02053 D26 3.13204 -0.00016 0.00000 -0.01323 -0.01331 3.11873 D27 3.13979 -0.00005 0.00000 -0.00229 -0.00205 3.13774 D28 -0.00263 -0.00005 0.00000 -0.00367 -0.00355 -0.00618 D29 -0.00040 0.00001 0.00000 -0.00022 -0.00036 -0.00076 D30 3.14084 -0.00001 0.00000 -0.00150 -0.00155 3.13928 D31 -3.14117 0.00001 0.00000 0.00116 0.00114 -3.14002 D32 0.00007 -0.00001 0.00000 -0.00012 -0.00005 0.00002 D33 0.00873 0.00015 0.00000 0.01175 0.01175 0.02048 D34 -3.13876 0.00002 0.00000 0.00283 0.00301 -3.13575 D35 -3.13251 0.00017 0.00000 0.01303 0.01294 -3.11956 D36 0.00319 0.00004 0.00000 0.00411 0.00421 0.00740 D37 0.06090 0.00066 0.00000 0.04759 0.04731 0.10821 D38 1.91721 0.00188 0.00000 0.02278 0.02306 1.94028 D39 -1.82621 -0.00133 0.00000 0.02829 0.02826 -1.79795 D40 -2.06348 0.00068 0.00000 0.04396 0.04423 -2.01925 D41 -0.20717 0.00191 0.00000 0.01916 0.01998 -0.18719 D42 2.33260 -0.00130 0.00000 0.02467 0.02517 2.35777 D43 2.18134 0.00040 0.00000 0.04523 0.04453 2.22587 D44 -2.24553 0.00163 0.00000 0.02043 0.02028 -2.22525 D45 0.29423 -0.00158 0.00000 0.02593 0.02547 0.31970 D46 -0.06023 -0.00061 0.00000 -0.04606 -0.04535 -0.10558 D47 -1.89823 -0.00151 0.00000 -0.00528 -0.00562 -1.90385 D48 1.80495 0.00082 0.00000 -0.05529 -0.05569 1.74926 D49 2.05771 -0.00050 0.00000 -0.04343 -0.04246 2.01525 D50 0.21971 -0.00140 0.00000 -0.00265 -0.00272 0.21699 D51 -2.36029 0.00092 0.00000 -0.05266 -0.05279 -2.41309 D52 -2.17475 -0.00036 0.00000 -0.04465 -0.04332 -2.21807 D53 2.27044 -0.00126 0.00000 -0.00387 -0.00359 2.26685 D54 -0.30957 0.00106 0.00000 -0.05388 -0.05366 -0.36323 Item Value Threshold Converged? Maximum Force 0.049064 0.000450 NO RMS Force 0.006570 0.000300 NO Maximum Displacement 0.191232 0.001800 NO RMS Displacement 0.055948 0.001200 NO Predicted change in Energy= 9.678930D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.832307 0.628015 -0.063367 2 6 0 -0.899240 -0.792555 -0.065143 3 6 0 -2.169363 -1.414287 0.010214 4 6 0 -3.347645 -0.680236 0.059557 5 6 0 -3.286216 0.718463 0.059526 6 6 0 -2.049638 1.349989 0.011138 7 6 0 0.353805 1.452790 -0.088461 8 6 0 0.224197 -1.678908 -0.098415 9 1 0 -2.216320 -2.504095 0.013864 10 1 0 -4.309918 -1.187617 0.095707 11 1 0 -4.201240 1.307174 0.095701 12 1 0 -2.009451 2.440236 0.016998 13 1 0 0.718285 1.835643 -1.027991 14 1 0 0.694305 -1.962152 -1.017314 15 16 0 2.340875 0.160415 0.116028 16 8 0 3.012951 0.226132 -1.133060 17 8 0 2.873185 0.252107 1.427837 18 1 0 0.566152 2.041425 0.792106 19 1 0 0.528932 -2.191837 0.792640 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.422147 0.000000 3 C 2.442157 1.416137 0.000000 4 C 2.837878 2.454150 1.389105 0.000000 5 C 2.458648 2.827786 2.407989 1.400047 0.000000 6 C 1.417284 2.433050 2.766868 2.410182 1.389349 7 C 1.444903 2.571427 3.820503 4.274627 3.716300 8 C 2.537582 1.431376 2.410592 3.712190 4.253860 9 H 3.425137 2.161090 1.090825 2.146729 3.395827 10 H 3.926270 3.437248 2.154219 1.088445 2.163889 11 H 3.440388 3.916369 3.397379 2.163269 1.088651 12 H 2.162469 3.419102 3.857845 3.395574 2.143931 13 H 2.189338 3.232783 4.469723 4.903487 4.297302 14 H 3.154286 2.194076 3.091369 4.374964 4.918315 15 S 3.212463 3.382206 4.778403 5.750577 5.654977 16 O 4.011454 4.181316 5.554676 6.534601 6.429942 17 O 4.011940 4.189450 5.496710 6.437404 6.326767 18 H 2.164544 3.303588 4.476198 4.823056 4.138555 19 H 3.246118 2.175650 2.915060 4.224949 4.854138 6 7 8 9 10 6 C 0.000000 7 C 2.407702 0.000000 8 C 3.789003 3.134394 0.000000 9 H 3.857687 4.719422 2.578694 0.000000 10 H 3.399332 5.362459 4.564783 2.474462 0.000000 11 H 2.153689 4.561092 5.342178 4.297951 2.497157 12 H 1.091004 2.563426 4.687201 4.948658 4.296471 13 H 2.996172 1.078026 3.668828 5.341413 5.973744 14 H 4.422354 3.555353 1.070329 3.135086 5.184685 15 S 4.550021 2.379180 2.812369 5.279969 6.786063 16 O 5.310561 3.109170 3.532253 6.009563 7.558635 17 O 5.238947 3.176173 3.615992 5.958106 7.446095 18 H 2.816088 1.080269 3.840682 5.386052 5.889629 19 H 4.450202 3.753706 1.072352 2.870611 4.990856 11 12 13 14 15 11 H 0.000000 12 H 2.468596 0.000000 13 H 5.073824 2.982964 0.000000 14 H 5.991132 5.268882 3.797886 0.000000 15 S 6.641893 4.912507 2.597685 2.915639 0.000000 16 O 7.397504 5.607978 2.804828 3.190314 1.419939 17 O 7.275661 5.533399 3.630740 3.953382 1.418662 18 H 4.873616 2.719113 1.838000 4.395345 2.672999 19 H 5.924807 5.338643 4.423928 1.831948 3.045329 16 17 18 19 16 O 0.000000 17 O 2.564839 0.000000 18 H 3.603939 2.988012 0.000000 19 H 3.965506 3.445556 4.233425 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.825628 0.631595 -0.094634 2 6 0 -0.971162 -0.782924 -0.073256 3 6 0 -2.272608 -1.331884 0.028364 4 6 0 -3.407622 -0.532804 0.081515 5 6 0 -3.268819 0.860159 0.058745 6 6 0 -1.999949 1.421164 -0.015629 7 6 0 0.403887 1.388683 -0.148094 8 6 0 0.100884 -1.730764 -0.107237 9 1 0 -2.379803 -2.417219 0.049719 10 1 0 -4.395929 -0.985304 0.138137 11 1 0 -4.149240 1.499307 0.097585 12 1 0 -1.899356 2.507457 -0.027395 13 1 0 0.775954 1.736601 -1.098178 14 1 0 0.541797 -2.053403 -1.027619 15 16 0 2.318964 -0.008969 0.050768 16 8 0 2.976268 0.000613 -1.207837 17 8 0 2.873669 0.072574 1.353939 18 1 0 0.660699 1.977691 0.720293 19 1 0 0.389063 -2.246472 0.787713 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3202494 0.5326732 0.4800457 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 326.3909657001 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\ksg115\Desktop\Y3 Comp Lab\Exercise 3\chelotropic\chelo opt pm6 TS berny.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999968 0.005731 0.000702 0.005499 Ang= 0.91 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.821847622648E-01 A.U. after 21 cycles NFock= 20 Conv=0.50D-08 -V/T= 1.0024 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 0.002882768 0.005071131 -0.003348451 2 6 0.002205544 -0.003622609 -0.002547522 3 6 -0.004312501 0.000096493 0.004341310 4 6 0.001861631 -0.003292364 0.000017784 5 6 0.002104408 0.003009961 0.000081285 6 6 -0.003926173 0.000154808 0.004140077 7 6 0.036576118 -0.027174991 0.003882941 8 6 0.029768021 0.028006726 0.003074802 9 1 0.000050682 0.000053463 -0.000136946 10 1 -0.000076821 0.000036669 -0.000313254 11 1 -0.000096783 -0.000004574 -0.000348850 12 1 0.000061220 -0.000034210 -0.000178020 13 1 -0.000781574 -0.000805287 -0.000761144 14 1 0.001391045 0.001993457 -0.001195493 15 16 -0.062268299 -0.003897166 -0.005002331 16 8 0.001231016 0.000573414 0.000217735 17 8 0.000510158 0.000904174 0.000243856 18 1 -0.003430125 0.004468007 -0.001661307 19 1 -0.003750334 -0.005537103 -0.000506473 ------------------------------------------------------------------- Cartesian Forces: Max 0.062268299 RMS 0.011808717 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.037909192 RMS 0.005117178 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 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.05472 -0.00859 -0.00051 0.00416 0.00885 Eigenvalues --- 0.01063 0.01143 0.01240 0.01747 0.02188 Eigenvalues --- 0.02205 0.02648 0.02693 0.02783 0.02946 Eigenvalues --- 0.03393 0.03425 0.03548 0.04168 0.04455 Eigenvalues --- 0.04963 0.05014 0.05148 0.06160 0.08664 Eigenvalues --- 0.10727 0.10906 0.11268 0.11272 0.13035 Eigenvalues --- 0.15040 0.15292 0.16474 0.22886 0.25695 Eigenvalues --- 0.25762 0.26198 0.26497 0.27031 0.27143 Eigenvalues --- 0.27758 0.28126 0.39108 0.40094 0.47165 Eigenvalues --- 0.50016 0.51282 0.52631 0.53552 0.54192 Eigenvalues --- 0.68178 Eigenvectors required to have negative eigenvalues: R17 R14 A31 D22 D19 1 -0.66254 -0.60078 0.17174 -0.16648 -0.15405 A28 D12 D9 A22 A24 1 0.13372 0.12934 0.11709 0.11384 0.07804 RFO step: Lambda0=2.669088369D-02 Lambda=-2.61635473D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.524 Iteration 1 RMS(Cart)= 0.06494094 RMS(Int)= 0.00409916 Iteration 2 RMS(Cart)= 0.00423423 RMS(Int)= 0.00077259 Iteration 3 RMS(Cart)= 0.00002785 RMS(Int)= 0.00077208 Iteration 4 RMS(Cart)= 0.00000006 RMS(Int)= 0.00077208 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68747 0.00033 0.00000 0.00339 0.00331 2.69078 R2 2.67828 0.00211 0.00000 0.01914 0.01914 2.69742 R3 2.73047 -0.00358 0.00000 -0.02221 -0.02180 2.70867 R4 2.67611 0.00245 0.00000 0.01892 0.01887 2.69498 R5 2.70491 -0.00219 0.00000 -0.02529 -0.02573 2.67917 R6 2.62503 -0.00192 0.00000 -0.01725 -0.01723 2.60780 R7 2.06136 -0.00006 0.00000 0.00011 0.00011 2.06147 R8 2.64571 0.00275 0.00000 0.01689 0.01694 2.66265 R9 2.05686 0.00004 0.00000 0.00026 0.00026 2.05712 R10 2.62549 -0.00178 0.00000 -0.01665 -0.01661 2.60888 R11 2.05725 0.00007 0.00000 0.00062 0.00062 2.05787 R12 2.06170 -0.00003 0.00000 0.00042 0.00042 2.06211 R13 2.03717 0.00011 0.00000 -0.00021 -0.00021 2.03696 R14 4.49600 -0.03791 0.00000 -0.02480 -0.02431 4.47169 R15 2.04141 0.00041 0.00000 0.00466 0.00466 2.04608 R16 2.02263 0.00111 0.00000 0.00218 0.00218 2.02480 R17 5.31461 -0.03436 0.00000 0.22233 0.22195 5.53655 R18 2.02645 0.00116 0.00000 0.00512 0.00512 2.03158 R19 2.68330 0.00042 0.00000 0.00050 0.00050 2.68380 R20 2.68088 0.00048 0.00000 -0.00158 -0.00158 2.67930 A1 2.05837 0.00011 0.00000 -0.00676 -0.00689 2.05148 A2 2.22534 -0.00291 0.00000 0.00382 0.00349 2.22883 A3 1.99898 0.00278 0.00000 0.00199 0.00197 2.00095 A4 2.07224 0.00013 0.00000 -0.00058 -0.00040 2.07184 A5 2.19153 -0.00305 0.00000 -0.00729 -0.00857 2.18297 A6 2.01896 0.00291 0.00000 0.00701 0.00772 2.02668 A7 2.13018 -0.00062 0.00000 0.00141 0.00119 2.13137 A8 2.06850 0.00025 0.00000 -0.00790 -0.00784 2.06066 A9 2.08439 0.00037 0.00000 0.00627 0.00631 2.09070 A10 2.08370 0.00044 0.00000 0.00010 0.00005 2.08375 A11 2.09989 -0.00016 0.00000 0.00616 0.00619 2.10608 A12 2.09959 -0.00028 0.00000 -0.00627 -0.00625 2.09335 A13 2.08652 0.00050 0.00000 0.00160 0.00158 2.08810 A14 2.09829 -0.00030 0.00000 -0.00678 -0.00677 2.09152 A15 2.09837 -0.00020 0.00000 0.00517 0.00518 2.10356 A16 2.13501 -0.00058 0.00000 0.00355 0.00344 2.13846 A17 2.06883 0.00021 0.00000 -0.00859 -0.00860 2.06023 A18 2.07925 0.00036 0.00000 0.00483 0.00483 2.08408 A19 2.08909 -0.00035 0.00000 0.02214 0.02325 2.11234 A20 1.95416 0.00005 0.00000 0.05059 0.05044 2.00460 A21 2.04681 -0.00137 0.00000 -0.01965 -0.02050 2.02631 A22 1.55624 0.00091 0.00000 -0.06706 -0.06635 1.48989 A23 2.03805 0.00001 0.00000 -0.00140 -0.00153 2.03652 A24 1.63259 0.00269 0.00000 0.01250 0.01202 1.64462 A25 2.12769 0.00031 0.00000 0.02552 0.02070 2.14839 A26 1.75581 -0.00115 0.00000 -0.01406 -0.01442 1.74138 A27 2.09430 -0.00090 0.00000 -0.00704 -0.00716 2.08714 A28 1.47863 -0.00029 0.00000 -0.12216 -0.12161 1.35703 A29 2.05102 0.00028 0.00000 -0.00506 -0.00454 2.04649 A30 1.60639 0.00363 0.00000 0.04892 0.04995 1.65634 A31 1.28712 0.00688 0.00000 -0.04446 -0.04518 1.24194 A32 1.86979 -0.00178 0.00000 -0.04040 -0.04075 1.82904 A33 1.93665 -0.00114 0.00000 0.01986 0.02021 1.95686 A34 1.89592 -0.00141 0.00000 -0.03215 -0.03385 1.86207 A35 1.97706 -0.00011 0.00000 0.05239 0.05246 2.02952 A36 2.25600 0.00038 0.00000 0.01305 0.01284 2.26884 D1 -0.00253 0.00009 0.00000 0.00173 0.00131 -0.00123 D2 -3.11040 0.00058 0.00000 0.03367 0.03269 -3.07771 D3 3.10304 -0.00042 0.00000 -0.03256 -0.03332 3.06972 D4 -0.00483 0.00007 0.00000 -0.00062 -0.00193 -0.00677 D5 -0.01854 -0.00044 0.00000 -0.02101 -0.02070 -0.03925 D6 3.13759 -0.00007 0.00000 -0.00399 -0.00395 3.13364 D7 -3.12872 0.00012 0.00000 0.00883 0.00937 -3.11935 D8 0.02741 0.00049 0.00000 0.02585 0.02612 0.05354 D9 1.66959 0.00004 0.00000 -0.10612 -0.10599 1.56360 D10 -0.11477 -0.00096 0.00000 -0.06677 -0.06804 -0.18281 D11 -1.97233 -0.00360 0.00000 -0.10451 -0.10430 -2.07663 D12 -1.50698 -0.00050 0.00000 -0.13958 -0.13993 -1.64691 D13 2.99184 -0.00149 0.00000 -0.10023 -0.10198 2.88987 D14 1.13428 -0.00414 0.00000 -0.13797 -0.13823 0.99605 D15 0.02204 0.00031 0.00000 0.01859 0.01885 0.04088 D16 -3.13609 0.00004 0.00000 0.00267 0.00279 -3.13330 D17 3.13320 -0.00024 0.00000 -0.01050 -0.01006 3.12314 D18 -0.02493 -0.00051 0.00000 -0.02642 -0.02612 -0.05105 D19 -1.47990 0.00148 0.00000 0.19693 0.19750 -1.28240 D20 0.09713 0.00048 0.00000 0.04725 0.04607 0.14320 D21 1.81833 0.00383 0.00000 0.09479 0.09447 1.91279 D22 1.69451 0.00200 0.00000 0.22812 0.22829 1.92279 D23 -3.01166 0.00100 0.00000 0.07845 0.07687 -2.93479 D24 -1.29046 0.00435 0.00000 0.12598 0.12526 -1.16520 D25 -0.02053 -0.00038 0.00000 -0.01997 -0.01997 -0.04050 D26 3.11873 -0.00040 0.00000 -0.02247 -0.02258 3.09615 D27 3.13774 -0.00010 0.00000 -0.00378 -0.00351 3.13423 D28 -0.00618 -0.00013 0.00000 -0.00628 -0.00613 -0.01231 D29 -0.00076 0.00003 0.00000 0.00060 0.00046 -0.00030 D30 3.13928 -0.00005 0.00000 -0.00285 -0.00287 3.13641 D31 -3.14002 0.00006 0.00000 0.00308 0.00304 -3.13698 D32 0.00002 -0.00002 0.00000 -0.00037 -0.00029 -0.00028 D33 0.02048 0.00038 0.00000 0.02016 0.02022 0.04069 D34 -3.13575 0.00001 0.00000 0.00294 0.00314 -3.13261 D35 -3.11956 0.00046 0.00000 0.02363 0.02358 -3.09598 D36 0.00740 0.00009 0.00000 0.00640 0.00651 0.01390 D37 0.10821 0.00130 0.00000 0.05813 0.05798 0.16619 D38 1.94028 0.00184 0.00000 0.02190 0.02232 1.96260 D39 -1.79795 -0.00087 0.00000 0.01829 0.01826 -1.77969 D40 -2.01925 0.00126 0.00000 0.05313 0.05323 -1.96602 D41 -0.18719 0.00179 0.00000 0.01690 0.01757 -0.16962 D42 2.35777 -0.00091 0.00000 0.01328 0.01352 2.37128 D43 2.22587 0.00115 0.00000 0.05850 0.05846 2.28432 D44 -2.22525 0.00169 0.00000 0.02227 0.02280 -2.20245 D45 0.31970 -0.00102 0.00000 0.01865 0.01874 0.33845 D46 -0.10558 -0.00117 0.00000 -0.05404 -0.05320 -0.15878 D47 -1.90385 -0.00148 0.00000 -0.00521 -0.00611 -1.90996 D48 1.74926 0.00009 0.00000 -0.05760 -0.05843 1.69082 D49 2.01525 -0.00091 0.00000 -0.04806 -0.04516 1.97009 D50 0.21699 -0.00122 0.00000 0.00077 0.00193 0.21892 D51 -2.41309 0.00035 0.00000 -0.05162 -0.05040 -2.46349 D52 -2.21807 -0.00094 0.00000 -0.05636 -0.05553 -2.27360 D53 2.26685 -0.00125 0.00000 -0.00753 -0.00844 2.25841 D54 -0.36323 0.00032 0.00000 -0.05992 -0.06077 -0.42399 Item Value Threshold Converged? Maximum Force 0.037909 0.000450 NO RMS Force 0.005117 0.000300 NO Maximum Displacement 0.229173 0.001800 NO RMS Displacement 0.066959 0.001200 NO Predicted change in Energy=-1.165190D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.827150 0.601497 -0.107107 2 6 0 -0.917203 -0.819549 -0.110205 3 6 0 -2.202311 -1.424790 0.016306 4 6 0 -3.360450 -0.678384 0.093505 5 6 0 -3.277677 0.728193 0.096295 6 6 0 -2.042072 1.339548 0.022302 7 6 0 0.359568 1.404720 -0.139939 8 6 0 0.188443 -1.705859 -0.155365 9 1 0 -2.258386 -2.514223 0.020624 10 1 0 -4.332459 -1.165534 0.147320 11 1 0 -4.187288 1.324326 0.152077 12 1 0 -1.981781 2.429050 0.033261 13 1 0 0.795193 1.714370 -1.076019 14 1 0 0.772219 -1.868422 -1.039021 15 16 0 2.377310 0.211787 0.184239 16 8 0 3.049110 0.289251 -1.064627 17 8 0 2.881121 0.362744 1.500906 18 1 0 0.515972 2.058350 0.708958 19 1 0 0.439188 -2.286372 0.714056 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.423899 0.000000 3 C 2.451966 1.426122 0.000000 4 C 2.845338 2.455785 1.379988 0.000000 5 C 2.462216 2.830192 2.407934 1.409013 0.000000 6 C 1.427411 2.438152 2.768985 2.411481 1.380561 7 C 1.433368 2.564839 3.820179 4.269936 3.707162 8 C 2.521438 1.417758 2.413333 3.703009 4.242868 9 H 3.431103 2.165135 1.090884 2.142466 3.399698 10 H 3.933741 3.442382 2.149862 1.088583 2.168264 11 H 3.446765 3.918985 3.393554 2.167474 1.088980 12 H 2.166293 3.421594 3.860182 3.400075 2.139214 13 H 2.193005 3.207154 4.475771 4.935831 4.351452 14 H 3.086575 2.194763 3.187217 4.447219 4.942976 15 S 3.241190 3.464702 4.866160 5.807109 5.679197 16 O 4.004963 4.227528 5.628834 6.584834 6.447374 17 O 4.048948 4.291941 5.589329 6.482433 6.327502 18 H 2.142978 3.317727 4.472257 4.784886 4.066502 19 H 3.258483 2.161197 2.864733 4.172284 4.825383 6 7 8 9 10 6 C 0.000000 7 C 2.407997 0.000000 8 C 3.779056 3.115321 0.000000 9 H 3.859838 4.715674 2.582905 0.000000 10 H 3.396606 5.357596 4.563126 2.477255 0.000000 11 H 2.149191 4.556933 5.331375 4.297954 2.494093 12 H 1.091224 2.561477 4.673642 4.951023 4.296479 13 H 3.065433 1.077914 3.593566 5.329913 6.006931 14 H 4.397467 3.419370 1.071480 3.274824 5.287645 15 S 4.563881 2.366318 2.929818 5.380295 6.849771 16 O 5.310807 3.054988 3.604252 6.099733 7.620549 17 O 5.232423 3.183758 3.777946 6.073114 7.496904 18 H 2.744405 1.082737 3.876028 5.392521 5.849456 19 H 4.447749 3.789434 1.075064 2.794579 4.934175 11 12 13 14 15 11 H 0.000000 12 H 2.469573 0.000000 13 H 5.146403 3.074550 0.000000 14 H 6.017397 5.215609 3.583057 0.000000 15 S 6.658282 4.892926 2.519742 2.898267 0.000000 16 O 7.410614 5.576196 2.666690 3.136947 1.420205 17 O 7.259916 5.483741 3.580297 3.984571 1.417824 18 H 4.792656 2.613953 1.839138 4.305883 2.673893 19 H 5.895527 5.344135 4.397391 1.832722 3.205904 16 17 18 19 16 O 0.000000 17 O 2.572077 0.000000 18 H 3.562597 3.015989 0.000000 19 H 4.075443 3.687817 4.345403 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.819161 0.602024 -0.159618 2 6 0 -1.014115 -0.807625 -0.110917 3 6 0 -2.337407 -1.310611 0.061508 4 6 0 -3.435212 -0.477636 0.134600 5 6 0 -3.248594 0.918127 0.086241 6 6 0 -1.973062 1.432672 -0.032973 7 6 0 0.422716 1.312830 -0.243525 8 6 0 0.021703 -1.775035 -0.146059 9 1 0 -2.473796 -2.392050 0.105283 10 1 0 -4.439185 -0.888756 0.224212 11 1 0 -4.110191 1.582056 0.138452 12 1 0 -1.832131 2.514380 -0.061566 13 1 0 0.859558 1.557360 -1.198131 14 1 0 0.572472 -2.010427 -1.034492 15 16 0 2.353282 -0.015828 0.083652 16 8 0 3.001610 -0.030881 -1.179845 17 8 0 2.895436 0.141383 1.384259 18 1 0 0.645486 1.981197 0.578654 19 1 0 0.247703 -2.343015 0.738297 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3078682 0.5241967 0.4739685 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 325.7916383307 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\ksg115\Desktop\Y3 Comp Lab\Exercise 3\chelotropic\chelo opt pm6 TS berny.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999925 0.011003 0.000395 0.005312 Ang= 1.40 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.808054456235E-01 A.U. after 21 cycles NFock= 20 Conv=0.34D-08 -V/T= 1.0024 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 0.012516414 0.010980988 -0.007860925 2 6 0.013395723 -0.011265216 -0.006251035 3 6 -0.011485009 -0.000237113 0.009402579 4 6 0.004485392 -0.010084209 -0.000117257 5 6 0.005371402 0.009249424 -0.000013636 6 6 -0.010391466 0.001244128 0.009318444 7 6 0.014347930 -0.018880591 0.003752796 8 6 0.012185750 0.023701101 0.003548741 9 1 0.000140608 -0.000092335 -0.000257496 10 1 -0.000208697 0.000092981 -0.000537072 11 1 -0.000240004 -0.000036427 -0.000636348 12 1 0.000097361 0.000087619 -0.000287322 13 1 0.002007587 -0.004604707 -0.000568150 14 1 0.004553312 0.006297200 0.001043913 15 16 -0.037906924 -0.005375540 -0.003400414 16 8 0.001340463 0.000374220 -0.000260290 17 8 -0.000109523 0.001231873 0.000743880 18 1 -0.003833159 0.006956726 -0.003808638 19 1 -0.006267162 -0.009640122 -0.003811769 ------------------------------------------------------------------- Cartesian Forces: Max 0.037906924 RMS 0.008816376 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021688915 RMS 0.004068727 Search for a saddle point. Step number 5 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 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.06706 -0.01162 0.00368 0.00423 0.00891 Eigenvalues --- 0.01062 0.01142 0.01240 0.01746 0.02181 Eigenvalues --- 0.02200 0.02647 0.02683 0.02779 0.02946 Eigenvalues --- 0.03377 0.03448 0.03543 0.04147 0.04421 Eigenvalues --- 0.04876 0.04979 0.05112 0.06152 0.08650 Eigenvalues --- 0.10581 0.10905 0.11255 0.11265 0.12879 Eigenvalues --- 0.15034 0.15285 0.16433 0.22779 0.25694 Eigenvalues --- 0.25761 0.26195 0.26489 0.27012 0.27137 Eigenvalues --- 0.27757 0.28125 0.38763 0.39936 0.47096 Eigenvalues --- 0.50016 0.51279 0.52583 0.53521 0.54183 Eigenvalues --- 0.68137 Eigenvectors required to have negative eigenvalues: R17 R14 D22 D19 D12 1 -0.61309 -0.58146 -0.21560 -0.19553 0.16753 A31 A28 D9 A22 D54 1 0.15888 0.15631 0.14634 0.12285 0.07559 RFO step: Lambda0=4.482066499D-03 Lambda=-3.74421686D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.663 Iteration 1 RMS(Cart)= 0.07897531 RMS(Int)= 0.00764684 Iteration 2 RMS(Cart)= 0.00759050 RMS(Int)= 0.00094994 Iteration 3 RMS(Cart)= 0.00009777 RMS(Int)= 0.00094518 Iteration 4 RMS(Cart)= 0.00000019 RMS(Int)= 0.00094518 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69078 0.00638 0.00000 0.00753 0.00721 2.69799 R2 2.69742 0.00686 0.00000 0.04620 0.04616 2.74358 R3 2.70867 -0.00972 0.00000 -0.04821 -0.04835 2.66033 R4 2.69498 0.00762 0.00000 0.04995 0.04990 2.74488 R5 2.67917 -0.00961 0.00000 -0.04389 -0.04402 2.63516 R6 2.60780 -0.00509 0.00000 -0.04208 -0.04203 2.56577 R7 2.06147 0.00008 0.00000 0.00028 0.00028 2.06175 R8 2.66265 0.00809 0.00000 0.04641 0.04651 2.70916 R9 2.05712 0.00012 0.00000 0.00073 0.00073 2.05785 R10 2.60888 -0.00468 0.00000 -0.04063 -0.04058 2.56830 R11 2.05787 0.00015 0.00000 0.00094 0.00094 2.05881 R12 2.06211 0.00009 0.00000 0.00033 0.00033 2.06245 R13 2.03696 -0.00002 0.00000 0.00147 0.00147 2.03843 R14 4.47169 -0.02159 0.00000 -0.06124 -0.06113 4.41056 R15 2.04608 0.00066 0.00000 0.00830 0.00830 2.05438 R16 2.02480 0.00066 0.00000 0.00962 0.00962 2.03442 R17 5.53655 -0.02169 0.00000 -0.11938 -0.11923 5.41733 R18 2.03158 0.00066 0.00000 0.01189 0.01189 2.04347 R19 2.68380 0.00088 0.00000 0.00462 0.00462 2.68841 R20 2.67930 0.00078 0.00000 0.00128 0.00128 2.68058 A1 2.05148 -0.00069 0.00000 -0.00451 -0.00447 2.04701 A2 2.22883 -0.00150 0.00000 -0.01186 -0.01328 2.21555 A3 2.00095 0.00212 0.00000 0.01394 0.01453 2.01547 A4 2.07184 -0.00099 0.00000 -0.00708 -0.00699 2.06486 A5 2.18297 -0.00053 0.00000 -0.00022 -0.00162 2.18134 A6 2.02668 0.00147 0.00000 0.00518 0.00581 2.03249 A7 2.13137 -0.00046 0.00000 0.00109 0.00085 2.13221 A8 2.06066 0.00004 0.00000 -0.01650 -0.01644 2.04422 A9 2.09070 0.00041 0.00000 0.01495 0.01501 2.10571 A10 2.08375 0.00127 0.00000 0.00413 0.00406 2.08781 A11 2.10608 -0.00048 0.00000 0.01304 0.01307 2.11915 A12 2.09335 -0.00080 0.00000 -0.01717 -0.01714 2.07621 A13 2.08810 0.00135 0.00000 0.00452 0.00444 2.09254 A14 2.09152 -0.00082 0.00000 -0.01697 -0.01694 2.07459 A15 2.10356 -0.00053 0.00000 0.01244 0.01247 2.11603 A16 2.13846 -0.00053 0.00000 0.00020 -0.00008 2.13838 A17 2.06023 0.00013 0.00000 -0.01590 -0.01586 2.04437 A18 2.08408 0.00038 0.00000 0.01510 0.01514 2.09922 A19 2.11234 0.00040 0.00000 0.03194 0.03106 2.14340 A20 2.00460 -0.00106 0.00000 -0.01554 -0.01633 1.98827 A21 2.02631 -0.00110 0.00000 -0.01750 -0.01745 2.00886 A22 1.48989 -0.00034 0.00000 -0.05606 -0.05537 1.43452 A23 2.03652 -0.00021 0.00000 -0.01051 -0.00943 2.02709 A24 1.64462 0.00343 0.00000 0.06389 0.06457 1.70919 A25 2.14839 0.00059 0.00000 0.02025 0.01754 2.16592 A26 1.74138 -0.00137 0.00000 -0.00486 -0.00526 1.73612 A27 2.08714 -0.00094 0.00000 -0.01656 -0.01904 2.06810 A28 1.35703 -0.00248 0.00000 -0.11138 -0.10995 1.24707 A29 2.04649 0.00026 0.00000 -0.00466 0.00042 2.04690 A30 1.65634 0.00593 0.00000 0.13872 0.13869 1.79503 A31 1.24194 0.00388 0.00000 0.00946 0.00800 1.24994 A32 1.82904 -0.00165 0.00000 -0.04844 -0.04864 1.78040 A33 1.95686 -0.00032 0.00000 0.02685 0.02629 1.98315 A34 1.86207 -0.00164 0.00000 -0.05302 -0.05310 1.80898 A35 2.02952 0.00103 0.00000 0.05678 0.05660 2.08612 A36 2.26884 0.00021 0.00000 0.00424 0.00451 2.27335 D1 -0.00123 0.00034 0.00000 0.00841 0.00840 0.00717 D2 -3.07771 0.00130 0.00000 0.04898 0.04892 -3.02879 D3 3.06972 -0.00070 0.00000 -0.03565 -0.03538 3.03434 D4 -0.00677 0.00025 0.00000 0.00492 0.00514 -0.00162 D5 -0.03925 -0.00088 0.00000 -0.02996 -0.03000 -0.06925 D6 3.13364 -0.00018 0.00000 -0.00812 -0.00837 3.12527 D7 -3.11935 0.00016 0.00000 0.00933 0.00977 -3.10958 D8 0.05354 0.00086 0.00000 0.03117 0.03140 0.08493 D9 1.56360 -0.00307 0.00000 -0.15246 -0.15283 1.41078 D10 -0.18281 -0.00213 0.00000 -0.08713 -0.08654 -0.26935 D11 -2.07663 -0.00512 0.00000 -0.14774 -0.14728 -2.22391 D12 -1.64691 -0.00418 0.00000 -0.19605 -0.19655 -1.84346 D13 2.88987 -0.00323 0.00000 -0.13072 -0.13026 2.75960 D14 0.99605 -0.00623 0.00000 -0.19133 -0.19100 0.80505 D15 0.04088 0.00041 0.00000 0.01802 0.01802 0.05890 D16 -3.13330 -0.00001 0.00000 0.00188 0.00201 -3.13129 D17 3.12314 -0.00053 0.00000 -0.01911 -0.01928 3.10385 D18 -0.05105 -0.00095 0.00000 -0.03524 -0.03528 -0.08633 D19 -1.28240 0.00497 0.00000 0.19547 0.19573 -1.08667 D20 0.14320 0.00119 0.00000 0.06074 0.06078 0.20398 D21 1.91279 0.00711 0.00000 0.21747 0.21642 2.12922 D22 1.92279 0.00598 0.00000 0.23550 0.23600 2.15879 D23 -2.93479 0.00220 0.00000 0.10078 0.10105 -2.83374 D24 -1.16520 0.00812 0.00000 0.25751 0.25669 -0.90851 D25 -0.04050 -0.00068 0.00000 -0.02397 -0.02410 -0.06460 D26 3.09615 -0.00068 0.00000 -0.02507 -0.02517 3.07098 D27 3.13423 -0.00025 0.00000 -0.00699 -0.00697 3.12726 D28 -0.01231 -0.00025 0.00000 -0.00809 -0.00803 -0.02034 D29 -0.00030 0.00010 0.00000 0.00230 0.00228 0.00198 D30 3.13641 -0.00006 0.00000 -0.00181 -0.00173 3.13468 D31 -3.13698 0.00009 0.00000 0.00330 0.00324 -3.13375 D32 -0.00028 -0.00006 0.00000 -0.00080 -0.00077 -0.00105 D33 0.04069 0.00072 0.00000 0.02518 0.02534 0.06604 D34 -3.13261 0.00001 0.00000 0.00252 0.00251 -3.13009 D35 -3.09598 0.00088 0.00000 0.02940 0.02954 -3.06645 D36 0.01390 0.00016 0.00000 0.00673 0.00671 0.02061 D37 0.16619 0.00210 0.00000 0.07775 0.07818 0.24437 D38 1.96260 0.00157 0.00000 0.03665 0.03710 1.99970 D39 -1.77969 -0.00028 0.00000 0.01803 0.01821 -1.76148 D40 -1.96602 0.00203 0.00000 0.07286 0.07218 -1.89384 D41 -0.16962 0.00150 0.00000 0.03176 0.03110 -0.13851 D42 2.37128 -0.00035 0.00000 0.01315 0.01221 2.38349 D43 2.28432 0.00245 0.00000 0.08922 0.08979 2.37412 D44 -2.20245 0.00191 0.00000 0.04812 0.04872 -2.15374 D45 0.33845 0.00007 0.00000 0.02951 0.02982 0.36827 D46 -0.15878 -0.00188 0.00000 -0.07146 -0.07184 -0.23062 D47 -1.90996 -0.00151 0.00000 -0.03673 -0.03691 -1.94687 D48 1.69082 -0.00085 0.00000 -0.04915 -0.04897 1.64185 D49 1.97009 -0.00124 0.00000 -0.05749 -0.05529 1.91480 D50 0.21892 -0.00087 0.00000 -0.02276 -0.02036 0.19855 D51 -2.46349 -0.00021 0.00000 -0.03519 -0.03242 -2.49591 D52 -2.27360 -0.00212 0.00000 -0.08845 -0.09129 -2.36489 D53 2.25841 -0.00176 0.00000 -0.05372 -0.05636 2.20205 D54 -0.42399 -0.00109 0.00000 -0.06615 -0.06842 -0.49241 Item Value Threshold Converged? Maximum Force 0.021689 0.000450 NO RMS Force 0.004069 0.000300 NO Maximum Displacement 0.267618 0.001800 NO RMS Displacement 0.083016 0.001200 NO Predicted change in Energy=-2.300385D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.810156 0.610869 -0.163883 2 6 0 -0.894316 -0.814363 -0.163844 3 6 0 -2.197006 -1.427429 0.028479 4 6 0 -3.332848 -0.691835 0.139089 5 6 0 -3.252297 0.739509 0.145756 6 6 0 -2.042912 1.350378 0.039271 7 6 0 0.361859 1.389215 -0.213056 8 6 0 0.197934 -1.679721 -0.215583 9 1 0 -2.237608 -2.517686 0.035018 10 1 0 -4.310347 -1.165272 0.217849 11 1 0 -4.171998 1.317663 0.228526 12 1 0 -1.973304 2.439451 0.054455 13 1 0 0.889188 1.594265 -1.131453 14 1 0 0.892255 -1.726805 -1.036988 15 16 0 2.310241 0.197313 0.267141 16 8 0 3.002896 0.249754 -0.974393 17 8 0 2.784044 0.391579 1.589988 18 1 0 0.449484 2.140659 0.567652 19 1 0 0.326236 -2.396842 0.583544 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.427715 0.000000 3 C 2.472856 1.452529 0.000000 4 C 2.855312 2.460329 1.357745 0.000000 5 C 2.465051 2.840853 2.413093 1.433625 0.000000 6 C 1.451838 2.458989 2.782099 2.417547 1.359084 7 C 1.407785 2.536957 3.813085 4.255072 3.689578 8 C 2.503143 1.394465 2.420528 3.683495 4.229343 9 H 3.444567 2.178369 1.091032 2.131693 3.413382 10 H 3.943568 3.455154 2.137942 1.088967 2.180105 11 H 3.457676 3.929718 3.387645 2.179507 1.089478 12 H 2.178141 3.434993 3.873433 3.414744 2.129310 13 H 2.188842 3.149388 4.472212 4.966500 4.417439 14 H 3.020800 2.187868 3.281521 4.506198 4.965773 15 S 3.177056 3.387982 4.797085 5.714144 5.590218 16 O 3.914932 4.120388 5.554969 6.501391 6.373542 17 O 4.005300 4.249772 5.527926 6.379284 6.216452 18 H 2.112366 3.327617 4.475027 4.744757 3.980502 19 H 3.300964 2.133678 2.759459 4.061218 4.778521 6 7 8 9 10 6 C 0.000000 7 C 2.418285 0.000000 8 C 3.777280 3.073312 0.000000 9 H 3.872963 4.699218 2.587828 0.000000 10 H 3.391407 5.342339 4.558192 2.481672 0.000000 11 H 2.137731 4.555872 5.317692 4.299908 2.486809 12 H 1.091401 2.574402 4.664202 4.964217 4.299127 13 H 3.166590 1.078691 3.469241 5.295815 6.039108 14 H 4.386638 3.266460 1.076570 3.401578 5.381171 15 S 4.509038 2.333969 2.866726 5.301701 6.759530 16 O 5.262991 2.975413 3.488048 6.011699 7.543690 17 O 5.159799 3.180130 3.773372 6.008224 7.391680 18 H 2.667540 1.087130 3.907945 5.404104 5.805818 19 H 4.466627 3.869117 1.081355 2.624649 4.811278 11 12 13 14 15 11 H 0.000000 12 H 2.474462 0.000000 13 H 5.248014 3.211632 0.000000 14 H 6.042927 5.173042 3.322415 0.000000 15 S 6.578457 4.839543 2.434529 2.722805 0.000000 16 O 7.352996 5.533161 2.510008 2.892319 1.422648 17 O 7.148268 5.402222 3.527489 3.868775 1.418504 18 H 4.706423 2.494504 1.838164 4.210486 2.707271 19 H 5.844459 5.381223 4.380305 1.842675 3.281162 16 17 18 19 16 O 0.000000 17 O 2.577607 0.000000 18 H 3.531761 3.091055 0.000000 19 H 4.073837 3.850849 4.539202 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.789216 0.602719 -0.242835 2 6 0 -0.976477 -0.810510 -0.164811 3 6 0 -2.313803 -1.314870 0.094067 4 6 0 -3.389453 -0.492554 0.195285 5 6 0 -3.205144 0.927372 0.123725 6 6 0 -1.958405 1.440832 -0.046893 7 6 0 0.434143 1.288672 -0.364162 8 6 0 0.048081 -1.755830 -0.199215 9 1 0 -2.433152 -2.397372 0.159625 10 1 0 -4.395891 -0.887716 0.324814 11 1 0 -4.077578 1.575468 0.199830 12 1 0 -1.809572 2.521119 -0.091467 13 1 0 0.947017 1.406950 -1.305727 14 1 0 0.712069 -1.896067 -1.034952 15 16 0 2.304548 -0.018047 0.127251 16 8 0 2.961424 -0.080502 -1.133123 17 8 0 2.830872 0.207955 1.424964 18 1 0 0.599540 2.070473 0.372916 19 1 0 0.148079 -2.438714 0.633251 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2847654 0.5385150 0.4869348 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 327.1065269131 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\ksg115\Desktop\Y3 Comp Lab\Exercise 3\chelotropic\chelo opt pm6 TS berny.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999949 0.009924 0.001585 -0.000533 Ang= 1.15 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.600273076527E-01 A.U. after 19 cycles NFock= 18 Conv=0.23D-08 -V/T= 1.0018 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 0.009885347 0.015597964 -0.007554301 2 6 0.011833207 -0.018681199 -0.006642831 3 6 -0.001912049 -0.002480412 0.009211528 4 6 -0.001430915 -0.003037825 0.000326621 5 6 -0.001048405 0.003249973 0.000136030 6 6 -0.001346377 0.002481379 0.009513197 7 6 -0.000035713 -0.008647960 0.003063969 8 6 0.002364243 0.017434373 0.003166053 9 1 0.000378082 -0.000138641 -0.000233830 10 1 -0.000375365 0.000408483 -0.000208995 11 1 -0.000394247 -0.000365946 -0.000290511 12 1 0.000326519 0.000116267 -0.000099640 13 1 0.003362423 -0.005842712 -0.000224000 14 1 0.004783665 0.006945999 0.005119824 15 16 -0.021233131 -0.006282163 -0.000491176 16 8 0.002009510 -0.000428395 0.000183050 17 8 -0.000536258 0.001157364 0.000295525 18 1 -0.002037526 0.008162233 -0.006460855 19 1 -0.004593010 -0.009648782 -0.008809658 ------------------------------------------------------------------- Cartesian Forces: Max 0.021233131 RMS 0.006617251 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013660390 RMS 0.003428186 Search for a saddle point. Step number 6 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 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.06873 -0.00470 0.00417 0.00861 0.00891 Eigenvalues --- 0.01089 0.01153 0.01243 0.01745 0.02175 Eigenvalues --- 0.02199 0.02647 0.02676 0.02776 0.02952 Eigenvalues --- 0.03373 0.03473 0.03554 0.04150 0.04408 Eigenvalues --- 0.04855 0.05006 0.05105 0.06172 0.08645 Eigenvalues --- 0.10500 0.10905 0.11223 0.11265 0.12600 Eigenvalues --- 0.15021 0.15292 0.16343 0.23044 0.25694 Eigenvalues --- 0.25760 0.26190 0.26489 0.27020 0.27141 Eigenvalues --- 0.27756 0.28123 0.39025 0.39698 0.47056 Eigenvalues --- 0.50017 0.51279 0.52495 0.53522 0.54164 Eigenvalues --- 0.68303 Eigenvectors required to have negative eigenvalues: R17 R14 D22 D19 D12 1 -0.59316 -0.57765 -0.22839 -0.20691 0.17916 A31 A28 D9 A22 D24 1 0.15811 0.15792 0.15705 0.12002 -0.08577 RFO step: Lambda0=1.343841784D-04 Lambda=-3.06744759D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.485 Iteration 1 RMS(Cart)= 0.06757239 RMS(Int)= 0.00550963 Iteration 2 RMS(Cart)= 0.00719217 RMS(Int)= 0.00061115 Iteration 3 RMS(Cart)= 0.00001535 RMS(Int)= 0.00061103 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00061103 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69799 0.01269 0.00000 0.03497 0.03458 2.73257 R2 2.74358 0.00403 0.00000 0.00935 0.00932 2.75289 R3 2.66033 -0.00812 0.00000 -0.03192 -0.03207 2.62826 R4 2.74488 0.00428 0.00000 0.01219 0.01213 2.75701 R5 2.63516 -0.01075 0.00000 -0.02934 -0.02952 2.60564 R6 2.56577 0.00239 0.00000 -0.00024 -0.00023 2.56554 R7 2.06175 0.00012 0.00000 -0.00001 -0.00001 2.06175 R8 2.70916 0.00459 0.00000 0.01037 0.01047 2.71963 R9 2.05785 0.00014 0.00000 0.00000 0.00000 2.05784 R10 2.56830 0.00225 0.00000 -0.00040 -0.00032 2.56797 R11 2.05881 0.00012 0.00000 -0.00010 -0.00010 2.05872 R12 2.06245 0.00014 0.00000 -0.00008 -0.00008 2.06237 R13 2.03843 0.00072 0.00000 0.00377 0.00377 2.04220 R14 4.41056 -0.00833 0.00000 -0.00719 -0.00724 4.40333 R15 2.05438 0.00084 0.00000 0.00437 0.00437 2.05875 R16 2.03442 -0.00112 0.00000 0.00271 0.00271 2.03713 R17 5.41733 -0.01366 0.00000 -0.24647 -0.24610 5.17122 R18 2.04347 -0.00066 0.00000 0.00601 0.00601 2.04947 R19 2.68841 0.00080 0.00000 0.00444 0.00444 2.69286 R20 2.68058 0.00025 0.00000 0.00139 0.00139 2.68197 A1 2.04701 -0.00061 0.00000 -0.00108 -0.00109 2.04592 A2 2.21555 -0.00049 0.00000 -0.01430 -0.01524 2.20031 A3 2.01547 0.00101 0.00000 0.01373 0.01455 2.03002 A4 2.06486 -0.00122 0.00000 -0.00851 -0.00826 2.05660 A5 2.18134 0.00103 0.00000 0.00346 0.00254 2.18389 A6 2.03249 0.00009 0.00000 0.00300 0.00338 2.03587 A7 2.13221 -0.00021 0.00000 0.00295 0.00280 2.13501 A8 2.04422 -0.00034 0.00000 -0.00427 -0.00420 2.04002 A9 2.10571 0.00054 0.00000 0.00128 0.00137 2.10709 A10 2.08781 0.00119 0.00000 0.00306 0.00301 2.09083 A11 2.11915 -0.00006 0.00000 0.00220 0.00222 2.12137 A12 2.07621 -0.00113 0.00000 -0.00525 -0.00522 2.07098 A13 2.09254 0.00116 0.00000 0.00223 0.00225 2.09479 A14 2.07459 -0.00110 0.00000 -0.00481 -0.00482 2.06976 A15 2.11603 -0.00006 0.00000 0.00259 0.00258 2.11861 A16 2.13838 -0.00036 0.00000 0.00046 0.00030 2.13868 A17 2.04437 -0.00017 0.00000 -0.00335 -0.00328 2.04109 A18 2.09922 0.00052 0.00000 0.00259 0.00265 2.10187 A19 2.14340 0.00046 0.00000 0.01425 0.01350 2.15691 A20 1.98827 -0.00411 0.00000 -0.06036 -0.06046 1.92781 A21 2.00886 0.00055 0.00000 0.01146 0.01211 2.02096 A22 1.43452 0.00049 0.00000 -0.00823 -0.00895 1.42558 A23 2.02709 -0.00108 0.00000 -0.01746 -0.01747 2.00962 A24 1.70919 0.00379 0.00000 0.05096 0.05245 1.76164 A25 2.16592 0.00096 0.00000 0.01971 0.01921 2.18514 A26 1.73612 -0.00179 0.00000 0.00464 0.00337 1.73949 A27 2.06810 -0.00045 0.00000 -0.01166 -0.01363 2.05447 A28 1.24707 -0.00282 0.00000 -0.04427 -0.04266 1.20441 A29 2.04690 -0.00058 0.00000 -0.01166 -0.01051 2.03639 A30 1.79503 0.00590 0.00000 0.09361 0.09346 1.88848 A31 1.24994 0.00413 0.00000 0.03844 0.03755 1.28749 A32 1.78040 -0.00147 0.00000 -0.02004 -0.01977 1.76062 A33 1.98315 -0.00021 0.00000 0.01293 0.01233 1.99548 A34 1.80898 -0.00214 0.00000 -0.03868 -0.03871 1.77027 A35 2.08612 0.00139 0.00000 0.03214 0.03194 2.11806 A36 2.27335 0.00003 0.00000 -0.00564 -0.00557 2.26778 D1 0.00717 0.00047 0.00000 0.00869 0.00916 0.01633 D2 -3.02879 0.00166 0.00000 0.03257 0.03348 -2.99531 D3 3.03434 -0.00051 0.00000 -0.00864 -0.00786 3.02648 D4 -0.00162 0.00068 0.00000 0.01524 0.01646 0.01484 D5 -0.06925 -0.00077 0.00000 -0.01369 -0.01411 -0.08336 D6 3.12527 -0.00033 0.00000 -0.00728 -0.00747 3.11780 D7 -3.10958 0.00019 0.00000 0.00338 0.00310 -3.10649 D8 0.08493 0.00062 0.00000 0.00980 0.00974 0.09467 D9 1.41078 -0.00498 0.00000 -0.11391 -0.11376 1.29702 D10 -0.26935 -0.00299 0.00000 -0.06852 -0.06673 -0.33608 D11 -2.22391 -0.00543 0.00000 -0.10061 -0.10006 -2.32397 D12 -1.84346 -0.00604 0.00000 -0.13177 -0.13151 -1.97496 D13 2.75960 -0.00405 0.00000 -0.08637 -0.08447 2.67513 D14 0.80505 -0.00649 0.00000 -0.11847 -0.11781 0.68724 D15 0.05890 0.00009 0.00000 0.00129 0.00104 0.05994 D16 -3.13129 0.00003 0.00000 0.00024 0.00023 -3.13106 D17 3.10385 -0.00093 0.00000 -0.02045 -0.02118 3.08268 D18 -0.08633 -0.00099 0.00000 -0.02150 -0.02199 -0.10832 D19 -1.08667 0.00650 0.00000 0.09924 0.09952 -0.98715 D20 0.20398 0.00190 0.00000 0.04840 0.04910 0.25308 D21 2.12922 0.00765 0.00000 0.15921 0.15850 2.28772 D22 2.15879 0.00774 0.00000 0.12335 0.12421 2.28300 D23 -2.83374 0.00314 0.00000 0.07251 0.07379 -2.75995 D24 -0.90851 0.00889 0.00000 0.18332 0.18320 -0.72531 D25 -0.06460 -0.00048 0.00000 -0.00736 -0.00746 -0.07206 D26 3.07098 -0.00031 0.00000 -0.00377 -0.00366 3.06732 D27 3.12726 -0.00039 0.00000 -0.00612 -0.00646 3.12080 D28 -0.02034 -0.00021 0.00000 -0.00253 -0.00267 -0.02301 D29 0.00198 0.00012 0.00000 0.00229 0.00248 0.00447 D30 3.13468 0.00012 0.00000 0.00344 0.00357 3.13825 D31 -3.13375 -0.00005 0.00000 -0.00124 -0.00123 -3.13497 D32 -0.00105 -0.00005 0.00000 -0.00009 -0.00014 -0.00119 D33 0.06604 0.00056 0.00000 0.00848 0.00858 0.07462 D34 -3.13009 0.00008 0.00000 0.00170 0.00154 -3.12855 D35 -3.06645 0.00056 0.00000 0.00734 0.00750 -3.05894 D36 0.02061 0.00008 0.00000 0.00055 0.00046 0.02107 D37 0.24437 0.00275 0.00000 0.06427 0.06506 0.30944 D38 1.99970 0.00155 0.00000 0.03498 0.03536 2.03506 D39 -1.76148 -0.00017 0.00000 0.01831 0.01858 -1.74289 D40 -1.89384 0.00252 0.00000 0.05944 0.05958 -1.83427 D41 -0.13851 0.00132 0.00000 0.03016 0.02987 -0.10864 D42 2.38349 -0.00040 0.00000 0.01348 0.01310 2.39659 D43 2.37412 0.00390 0.00000 0.08222 0.08256 2.45668 D44 -2.15374 0.00269 0.00000 0.05294 0.05286 -2.10088 D45 0.36827 0.00098 0.00000 0.03626 0.03608 0.40435 D46 -0.23062 -0.00271 0.00000 -0.05951 -0.06039 -0.29101 D47 -1.94687 -0.00259 0.00000 -0.05721 -0.05706 -2.00393 D48 1.64185 -0.00116 0.00000 -0.03119 -0.03092 1.61094 D49 1.91480 -0.00112 0.00000 -0.03926 -0.03950 1.87530 D50 0.19855 -0.00100 0.00000 -0.03696 -0.03617 0.16239 D51 -2.49591 0.00042 0.00000 -0.01093 -0.01003 -2.50594 D52 -2.36489 -0.00356 0.00000 -0.08061 -0.08238 -2.44726 D53 2.20205 -0.00344 0.00000 -0.07831 -0.07905 2.12301 D54 -0.49241 -0.00202 0.00000 -0.05228 -0.05290 -0.54532 Item Value Threshold Converged? Maximum Force 0.013660 0.000450 NO RMS Force 0.003428 0.000300 NO Maximum Displacement 0.243957 0.001800 NO RMS Displacement 0.070591 0.001200 NO Predicted change in Energy=-1.645431D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.801195 0.644868 -0.201076 2 6 0 -0.864586 -0.799750 -0.197849 3 6 0 -2.162780 -1.424133 0.033173 4 6 0 -3.302250 -0.699493 0.173359 5 6 0 -3.238682 0.738230 0.183935 6 6 0 -2.041550 1.366897 0.048661 7 6 0 0.355550 1.413578 -0.274503 8 6 0 0.225919 -1.641869 -0.251193 9 1 0 -2.191022 -2.514757 0.042479 10 1 0 -4.273903 -1.180075 0.277158 11 1 0 -4.165404 1.300225 0.294388 12 1 0 -1.984181 2.456576 0.067935 13 1 0 0.931727 1.541588 -1.179773 14 1 0 0.977515 -1.637055 -1.023962 15 16 0 2.215506 0.145610 0.327472 16 8 0 2.952116 0.152890 -0.892355 17 8 0 2.657831 0.352462 1.660063 18 1 0 0.425370 2.234285 0.438556 19 1 0 0.275367 -2.449376 0.471097 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.446011 0.000000 3 C 2.487881 1.458949 0.000000 4 C 2.864050 2.467802 1.357625 0.000000 5 C 2.469472 2.854378 2.419940 1.439167 0.000000 6 C 1.456768 2.477977 2.793705 2.423815 1.358914 7 C 1.390815 2.528523 3.806476 4.247958 3.685752 8 C 2.507318 1.378845 2.415400 3.676451 4.225834 9 H 3.460371 2.181384 1.091029 2.132402 3.420458 10 H 3.952066 3.463195 2.139143 1.088964 2.181803 11 H 3.463073 3.943043 3.391292 2.181411 1.089427 12 H 2.180392 3.453663 3.884972 3.421869 2.130714 13 H 2.182882 3.110109 4.454517 4.977948 4.460650 14 H 3.008010 2.185608 3.320290 4.541914 4.987717 15 S 3.103081 3.264451 4.660483 5.584226 5.488167 16 O 3.848019 3.994631 5.431921 6.401515 6.310864 17 O 3.938808 4.145703 5.389003 6.232131 6.090701 18 H 2.107093 3.357732 4.499654 4.751056 3.965891 19 H 3.344420 2.113823 2.680944 3.993755 4.753087 6 7 8 9 10 6 C 0.000000 7 C 2.419236 0.000000 8 C 3.779418 3.058285 0.000000 9 H 3.884536 4.692262 2.586460 0.000000 10 H 3.394507 5.335091 4.554207 2.484924 0.000000 11 H 2.139061 4.558016 5.313877 4.302991 2.482731 12 H 1.091358 2.584463 4.667294 4.975699 4.302538 13 H 3.221792 1.080685 3.390402 5.263021 6.052163 14 H 4.391924 3.202326 1.078004 3.456484 5.429469 15 S 4.437545 2.330140 2.736493 5.155217 6.623625 16 O 5.224559 2.951818 3.326319 5.868741 7.440424 17 O 5.070491 3.188889 3.680279 5.860793 7.232567 18 H 2.643875 1.089444 3.942094 5.436523 5.810944 19 H 4.484472 3.935068 1.084535 2.504209 4.727007 11 12 13 14 15 11 H 0.000000 12 H 2.479146 0.000000 13 H 5.311511 3.300984 0.000000 14 H 6.067559 5.169303 3.182789 0.000000 15 S 6.484616 4.800551 2.422525 2.556734 0.000000 16 O 7.306423 5.531378 2.468413 2.668384 1.425000 17 O 7.022810 5.339517 3.529607 3.739736 1.419239 18 H 4.687052 2.448001 1.831724 4.175056 2.753087 19 H 5.814738 5.416314 4.368521 1.840674 3.243258 16 17 18 19 16 O 0.000000 17 O 2.577066 0.000000 18 H 3.533832 3.164999 0.000000 19 H 3.974390 3.865238 4.686175 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.767840 0.631415 -0.298828 2 6 0 -0.913750 -0.804450 -0.209656 3 6 0 -2.236449 -1.336867 0.099426 4 6 0 -3.326750 -0.539256 0.234364 5 6 0 -3.180563 0.890501 0.159359 6 6 0 -1.955008 1.438544 -0.051141 7 6 0 0.427667 1.324896 -0.454434 8 6 0 0.124087 -1.711378 -0.249528 9 1 0 -2.326787 -2.421660 0.172961 10 1 0 -4.319987 -0.954835 0.397511 11 1 0 -4.068991 1.511733 0.267140 12 1 0 -1.834637 2.522272 -0.097056 13 1 0 0.977335 1.367579 -1.383909 14 1 0 0.846473 -1.794447 -1.045360 15 16 0 2.232335 -0.015317 0.159206 16 8 0 2.923849 -0.120106 -1.082347 17 8 0 2.733378 0.239346 1.462410 18 1 0 0.569974 2.178709 0.207109 19 1 0 0.153100 -2.478626 0.516438 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2549500 0.5589169 0.5044541 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 328.6232030562 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\ksg115\Desktop\Y3 Comp Lab\Exercise 3\chelotropic\chelo opt pm6 TS berny.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999984 0.002538 0.002350 -0.004546 Ang= 0.65 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.450533259152E-01 A.U. after 18 cycles NFock= 17 Conv=0.50D-08 -V/T= 1.0013 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 0.002549185 0.003181566 -0.004734301 2 6 0.004585658 -0.005214133 -0.004828077 3 6 -0.003857084 0.000640253 0.007843139 4 6 0.001810614 -0.003168883 0.000106042 5 6 0.001927162 0.003044856 -0.000267710 6 6 -0.003164009 -0.000317740 0.008200470 7 6 0.002513802 -0.003069600 0.001858759 8 6 0.004854565 0.010816019 0.002540109 9 1 0.000113945 0.000016358 -0.000343129 10 1 -0.000172594 0.000325291 -0.000074554 11 1 -0.000168941 -0.000319136 -0.000091509 12 1 0.000210510 -0.000047281 -0.000006509 13 1 0.003424248 -0.005575521 0.000421056 14 1 0.003009777 0.004789119 0.004379231 15 16 -0.016780600 -0.003867982 0.000314558 16 8 0.002199410 -0.000921557 0.000998097 17 8 -0.000686421 0.000707740 -0.000026038 18 1 -0.001056192 0.006566405 -0.007084019 19 1 -0.001313036 -0.007585775 -0.009205614 ------------------------------------------------------------------- Cartesian Forces: Max 0.016780600 RMS 0.004382306 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010526420 RMS 0.002501941 Search for a saddle point. Step number 7 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 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.06870 0.00064 0.00425 0.00828 0.01056 Eigenvalues --- 0.01113 0.01235 0.01315 0.01745 0.02195 Eigenvalues --- 0.02203 0.02646 0.02703 0.02788 0.02955 Eigenvalues --- 0.03388 0.03493 0.03568 0.04171 0.04416 Eigenvalues --- 0.04859 0.05031 0.05131 0.06189 0.08710 Eigenvalues --- 0.10460 0.10905 0.11192 0.11263 0.12380 Eigenvalues --- 0.15013 0.15296 0.16285 0.23117 0.25696 Eigenvalues --- 0.25760 0.26187 0.26489 0.27064 0.27133 Eigenvalues --- 0.27763 0.28123 0.39250 0.39507 0.47098 Eigenvalues --- 0.50017 0.51284 0.52427 0.53576 0.54154 Eigenvalues --- 0.68400 Eigenvectors required to have negative eigenvalues: R17 R14 D22 D19 D12 1 -0.60021 -0.57459 -0.22589 -0.20592 0.17756 A31 D9 A28 A22 D54 1 0.16573 0.15737 0.15275 0.11646 0.08810 RFO step: Lambda0=9.402705734D-05 Lambda=-2.20357081D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.729 Iteration 1 RMS(Cart)= 0.08948145 RMS(Int)= 0.00581045 Iteration 2 RMS(Cart)= 0.00725938 RMS(Int)= 0.00088711 Iteration 3 RMS(Cart)= 0.00002028 RMS(Int)= 0.00088696 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00088696 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.73257 0.00364 0.00000 0.01051 0.00953 2.74209 R2 2.75289 0.00252 0.00000 0.02306 0.02294 2.77583 R3 2.62826 -0.00111 0.00000 -0.01779 -0.01809 2.61017 R4 2.75701 0.00306 0.00000 0.02710 0.02690 2.78392 R5 2.60564 -0.00259 0.00000 -0.01939 -0.01981 2.58583 R6 2.56554 -0.00180 0.00000 -0.01916 -0.01906 2.54648 R7 2.06175 -0.00002 0.00000 0.00018 0.00018 2.06192 R8 2.71963 0.00211 0.00000 0.02262 0.02295 2.74258 R9 2.05784 0.00000 0.00000 0.00046 0.00046 2.05831 R10 2.56797 -0.00183 0.00000 -0.01896 -0.01873 2.54924 R11 2.05872 -0.00003 0.00000 0.00008 0.00008 2.05880 R12 2.06237 -0.00004 0.00000 0.00002 0.00002 2.06239 R13 2.04220 0.00081 0.00000 0.00535 0.00535 2.04755 R14 4.40333 -0.00613 0.00000 -0.04127 -0.04132 4.36200 R15 2.05875 0.00024 0.00000 0.00288 0.00288 2.06163 R16 2.03713 -0.00102 0.00000 -0.00189 -0.00189 2.03524 R17 5.17122 -0.01053 0.00000 -0.23245 -0.23166 4.93956 R18 2.04947 -0.00054 0.00000 0.00392 0.00392 2.05340 R19 2.69286 0.00028 0.00000 0.00506 0.00506 2.69792 R20 2.68197 -0.00014 0.00000 0.00141 0.00141 2.68338 A1 2.04592 -0.00032 0.00000 0.00099 0.00114 2.04707 A2 2.20031 -0.00012 0.00000 -0.00756 -0.00993 2.19038 A3 2.03002 0.00036 0.00000 0.00518 0.00734 2.03736 A4 2.05660 -0.00101 0.00000 -0.00865 -0.00806 2.04854 A5 2.18389 0.00065 0.00000 0.00568 0.00330 2.18719 A6 2.03587 0.00026 0.00000 0.00095 0.00250 2.03837 A7 2.13501 0.00010 0.00000 0.00268 0.00220 2.13721 A8 2.04002 -0.00024 0.00000 -0.00853 -0.00830 2.03172 A9 2.10709 0.00013 0.00000 0.00593 0.00620 2.11328 A10 2.09083 0.00065 0.00000 0.00345 0.00342 2.09424 A11 2.12137 0.00005 0.00000 0.00739 0.00741 2.12878 A12 2.07098 -0.00070 0.00000 -0.01084 -0.01082 2.06016 A13 2.09479 0.00056 0.00000 0.00176 0.00187 2.09666 A14 2.06976 -0.00065 0.00000 -0.00996 -0.01002 2.05975 A15 2.11861 0.00008 0.00000 0.00822 0.00816 2.12677 A16 2.13868 -0.00002 0.00000 -0.00041 -0.00082 2.13786 A17 2.04109 -0.00022 0.00000 -0.00745 -0.00724 2.03385 A18 2.10187 0.00023 0.00000 0.00780 0.00798 2.10986 A19 2.15691 0.00070 0.00000 0.01730 0.01654 2.17345 A20 1.92781 -0.00380 0.00000 -0.07740 -0.07846 1.84935 A21 2.02096 0.00064 0.00000 0.01350 0.01476 2.03572 A22 1.42558 0.00039 0.00000 0.00068 0.00021 1.42579 A23 2.00962 -0.00117 0.00000 -0.02410 -0.02446 1.98516 A24 1.76164 0.00313 0.00000 0.06394 0.06642 1.82805 A25 2.18514 0.00093 0.00000 0.02872 0.02810 2.21324 A26 1.73949 -0.00197 0.00000 -0.02111 -0.02342 1.71607 A27 2.05447 0.00017 0.00000 -0.00169 -0.00174 2.05273 A28 1.20441 -0.00102 0.00000 -0.00982 -0.00735 1.19706 A29 2.03639 -0.00120 0.00000 -0.03255 -0.03264 2.00375 A30 1.88848 0.00398 0.00000 0.07954 0.07990 1.96838 A31 1.28749 0.00342 0.00000 0.04354 0.04128 1.32876 A32 1.76062 -0.00117 0.00000 -0.01723 -0.01646 1.74416 A33 1.99548 0.00025 0.00000 0.01976 0.01880 2.01428 A34 1.77027 -0.00211 0.00000 -0.04954 -0.04954 1.72073 A35 2.11806 0.00139 0.00000 0.04103 0.04059 2.15865 A36 2.26778 -0.00026 0.00000 -0.01302 -0.01296 2.25482 D1 0.01633 0.00033 0.00000 0.00969 0.01035 0.02668 D2 -2.99531 0.00124 0.00000 0.02877 0.03003 -2.96528 D3 3.02648 -0.00043 0.00000 -0.00292 -0.00200 3.02449 D4 0.01484 0.00048 0.00000 0.01616 0.01768 0.03252 D5 -0.08336 -0.00045 0.00000 -0.00747 -0.00811 -0.09146 D6 3.11780 -0.00029 0.00000 -0.00669 -0.00700 3.11080 D7 -3.10649 0.00027 0.00000 0.00484 0.00442 -3.10206 D8 0.09467 0.00043 0.00000 0.00562 0.00553 0.10020 D9 1.29702 -0.00498 0.00000 -0.14848 -0.14843 1.14859 D10 -0.33608 -0.00316 0.00000 -0.10323 -0.10047 -0.43655 D11 -2.32397 -0.00490 0.00000 -0.13932 -0.13842 -2.46239 D12 -1.97496 -0.00579 0.00000 -0.16125 -0.16112 -2.13608 D13 2.67513 -0.00396 0.00000 -0.11600 -0.11316 2.56197 D14 0.68724 -0.00570 0.00000 -0.15210 -0.15111 0.53613 D15 0.05994 -0.00004 0.00000 -0.00689 -0.00720 0.05274 D16 -3.13106 -0.00005 0.00000 -0.00475 -0.00473 -3.13579 D17 3.08268 -0.00084 0.00000 -0.02391 -0.02504 3.05764 D18 -0.10832 -0.00084 0.00000 -0.02177 -0.02256 -0.13089 D19 -0.98715 0.00510 0.00000 0.10823 0.10883 -0.87832 D20 0.25308 0.00244 0.00000 0.07990 0.08036 0.33344 D21 2.28772 0.00604 0.00000 0.16175 0.16120 2.44892 D22 2.28300 0.00608 0.00000 0.12776 0.12912 2.41212 D23 -2.75995 0.00343 0.00000 0.09943 0.10064 -2.65931 D24 -0.72531 0.00703 0.00000 0.18128 0.18148 -0.54383 D25 -0.07206 -0.00021 0.00000 0.00073 0.00058 -0.07148 D26 3.06732 -0.00011 0.00000 0.00352 0.00367 3.07099 D27 3.12080 -0.00020 0.00000 -0.00109 -0.00161 3.11920 D28 -0.02301 -0.00009 0.00000 0.00170 0.00149 -0.02152 D29 0.00447 0.00006 0.00000 0.00166 0.00194 0.00641 D30 3.13825 0.00012 0.00000 0.00392 0.00409 -3.14085 D31 -3.13497 -0.00004 0.00000 -0.00108 -0.00105 -3.13603 D32 -0.00119 0.00001 0.00000 0.00118 0.00109 -0.00010 D33 0.07462 0.00030 0.00000 0.00180 0.00192 0.07653 D34 -3.12855 0.00012 0.00000 0.00048 0.00024 -3.12831 D35 -3.05894 0.00025 0.00000 -0.00044 -0.00023 -3.05917 D36 0.02107 0.00006 0.00000 -0.00176 -0.00190 0.01917 D37 0.30944 0.00317 0.00000 0.10011 0.10113 0.41056 D38 2.03506 0.00177 0.00000 0.05904 0.05950 2.09456 D39 -1.74289 0.00043 0.00000 0.04115 0.04150 -1.70139 D40 -1.83427 0.00254 0.00000 0.08653 0.08682 -1.74744 D41 -0.10864 0.00114 0.00000 0.04546 0.04520 -0.06344 D42 2.39659 -0.00020 0.00000 0.02757 0.02720 2.42378 D43 2.45668 0.00390 0.00000 0.11575 0.11598 2.57266 D44 -2.10088 0.00251 0.00000 0.07467 0.07435 -2.02653 D45 0.40435 0.00117 0.00000 0.05678 0.05635 0.46070 D46 -0.29101 -0.00319 0.00000 -0.09608 -0.09751 -0.38852 D47 -2.00393 -0.00308 0.00000 -0.09813 -0.09828 -2.10220 D48 1.61094 -0.00118 0.00000 -0.05319 -0.05331 1.55763 D49 1.87530 -0.00145 0.00000 -0.05740 -0.05818 1.81712 D50 0.16239 -0.00134 0.00000 -0.05945 -0.05895 0.10344 D51 -2.50594 0.00056 0.00000 -0.01451 -0.01398 -2.51991 D52 -2.44726 -0.00407 0.00000 -0.11704 -0.11794 -2.56521 D53 2.12301 -0.00396 0.00000 -0.11909 -0.11871 2.00430 D54 -0.54532 -0.00206 0.00000 -0.07416 -0.07374 -0.61906 Item Value Threshold Converged? Maximum Force 0.010526 0.000450 NO RMS Force 0.002502 0.000300 NO Maximum Displacement 0.371102 0.001800 NO RMS Displacement 0.091805 0.001200 NO Predicted change in Energy=-1.475126D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.788232 0.666036 -0.248087 2 6 0 -0.833921 -0.784288 -0.243137 3 6 0 -2.132931 -1.420085 0.037242 4 6 0 -3.261419 -0.707647 0.223824 5 6 0 -3.209444 0.742643 0.239938 6 6 0 -2.034111 1.380126 0.061021 7 6 0 0.355659 1.432103 -0.359819 8 6 0 0.254826 -1.610261 -0.312470 9 1 0 -2.148159 -2.511089 0.042604 10 1 0 -4.229063 -1.186912 0.366475 11 1 0 -4.140878 1.286396 0.393927 12 1 0 -1.978794 2.469868 0.083103 13 1 0 0.987242 1.468086 -1.239490 14 1 0 1.056963 -1.561768 -1.029516 15 16 0 2.082534 0.110946 0.415146 16 8 0 2.899329 0.062037 -0.754779 17 8 0 2.461452 0.333709 1.765386 18 1 0 0.401302 2.334961 0.250900 19 1 0 0.248991 -2.504159 0.305298 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.451052 0.000000 3 C 2.498306 1.473186 0.000000 4 C 2.868164 2.473191 1.347541 0.000000 5 C 2.471094 2.864959 2.424327 1.451311 0.000000 6 C 1.468906 2.493523 2.802055 2.427260 1.349001 7 C 1.381242 2.518155 3.806010 4.242927 3.680357 8 C 2.504725 1.368360 2.420712 3.669646 4.224036 9 H 3.468145 2.188769 1.091123 2.127108 3.428125 10 H 3.956062 3.472855 2.134604 1.089210 2.186051 11 H 3.469476 3.953422 3.388822 2.185999 1.089472 12 H 2.186535 3.465068 3.893275 3.429509 2.126594 13 H 2.185971 3.063094 4.439263 4.992618 4.508564 14 H 2.996413 2.190505 3.366522 4.576987 5.012390 15 S 2.998216 3.120976 4.500779 5.409671 5.332427 16 O 3.770896 3.862021 5.305434 6.285293 6.226540 17 O 3.837312 4.017906 5.212546 6.017649 5.886704 18 H 2.109334 3.391101 4.535235 4.761694 3.946274 19 H 3.381154 2.105097 2.630707 3.944245 4.744130 6 7 8 9 10 6 C 0.000000 7 C 2.427099 0.000000 8 C 3.784329 3.044403 0.000000 9 H 3.892929 4.688263 2.590734 0.000000 10 H 3.391284 5.329768 4.554717 2.487669 0.000000 11 H 2.134966 4.561602 5.311481 4.302935 2.475032 12 H 1.091368 2.592838 4.668296 4.984000 4.303028 13 H 3.290538 1.083519 3.297275 5.225738 6.069430 14 H 4.404401 3.146996 1.077001 3.510479 5.480089 15 S 4.322382 2.308273 2.613904 4.991254 6.443839 16 O 5.171239 2.916047 3.160003 5.721358 7.323323 17 O 4.920360 3.187057 3.600793 5.684133 7.002302 18 H 2.622784 1.090970 3.987935 5.479721 5.818696 19 H 4.512194 3.993484 1.086611 2.411510 4.668174 11 12 13 14 15 11 H 0.000000 12 H 2.484315 0.000000 13 H 5.385042 3.398557 0.000000 14 H 6.095554 5.167962 3.037921 0.000000 15 S 6.333482 4.708413 2.404020 2.436558 0.000000 16 O 7.237617 5.504160 2.422395 2.471141 1.427680 17 O 6.810233 5.206634 3.534033 3.657445 1.419983 18 H 4.663833 2.389814 1.821006 4.153776 2.792806 19 H 5.800612 5.454662 4.325519 1.822813 3.195735 16 17 18 19 16 O 0.000000 17 O 2.572309 0.000000 18 H 3.523878 3.246983 0.000000 19 H 3.838413 3.883341 4.841822 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.734686 0.641722 -0.377330 2 6 0 -0.845646 -0.800993 -0.268632 3 6 0 -2.158287 -1.352824 0.109167 4 6 0 -3.243965 -0.575752 0.291728 5 6 0 -3.125795 0.868063 0.203767 6 6 0 -1.931981 1.434458 -0.067915 7 6 0 0.436558 1.342350 -0.589782 8 6 0 0.200464 -1.681288 -0.324716 9 1 0 -2.222580 -2.438914 0.191776 10 1 0 -4.224970 -0.996967 0.507565 11 1 0 -4.023897 1.465318 0.357547 12 1 0 -1.826514 2.519231 -0.124739 13 1 0 1.029283 1.287743 -1.495160 14 1 0 0.971213 -1.720554 -1.075939 15 16 0 2.134750 -0.004547 0.204030 16 8 0 2.895536 -0.172481 -0.992328 17 8 0 2.583162 0.291304 1.518469 18 1 0 0.550158 2.281524 -0.046401 19 1 0 0.181755 -2.529628 0.354027 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2047953 0.5871749 0.5293342 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 330.6024609602 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\ksg115\Desktop\Y3 Comp Lab\Exercise 3\chelotropic\chelo opt pm6 TS berny.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999961 0.006496 0.004413 -0.004024 Ang= 1.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.311201633820E-01 A.U. after 18 cycles NFock= 17 Conv=0.42D-08 -V/T= 1.0009 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 -0.004537302 0.001745360 -0.001297730 2 6 -0.005871975 -0.001033912 -0.001391136 3 6 0.007566546 -0.000826806 0.003521694 4 6 -0.004142382 0.005845399 0.001090741 5 6 -0.004443826 -0.005308948 0.000535822 6 6 0.007491437 0.000303394 0.003853756 7 6 0.003542218 -0.000639964 0.000934602 8 6 0.006500336 0.005010213 0.003204319 9 1 0.000157830 0.000073179 -0.000318222 10 1 -0.000094443 0.000277515 0.000088934 11 1 -0.000082772 -0.000284635 0.000152047 12 1 0.000255926 -0.000090564 0.000103973 13 1 0.001809232 -0.004463843 0.000323940 14 1 0.001226180 0.002734192 0.000651121 15 16 -0.012061746 -0.001606466 0.001113381 16 8 0.003117024 -0.000942804 0.001382718 17 8 -0.000995585 0.000322951 0.000206441 18 1 -0.000058688 0.004070128 -0.006492895 19 1 0.000621989 -0.005184388 -0.007663505 ------------------------------------------------------------------- Cartesian Forces: Max 0.012061746 RMS 0.003596313 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006405166 RMS 0.002064062 Search for a saddle point. Step number 8 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 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06836 0.00020 0.00424 0.00740 0.01072 Eigenvalues --- 0.01124 0.01241 0.01493 0.01745 0.02200 Eigenvalues --- 0.02238 0.02646 0.02707 0.02790 0.02960 Eigenvalues --- 0.03389 0.03501 0.03567 0.04187 0.04415 Eigenvalues --- 0.04871 0.05049 0.05146 0.06212 0.08772 Eigenvalues --- 0.10405 0.10904 0.11124 0.11267 0.12098 Eigenvalues --- 0.15007 0.15288 0.16238 0.23386 0.25695 Eigenvalues --- 0.25760 0.26182 0.26500 0.27060 0.27118 Eigenvalues --- 0.27766 0.28122 0.39060 0.39490 0.47050 Eigenvalues --- 0.50017 0.51285 0.52345 0.53573 0.54151 Eigenvalues --- 0.68363 Eigenvectors required to have negative eigenvalues: R17 R14 D22 D19 A31 1 -0.61607 -0.57346 -0.21880 -0.20179 0.17642 D12 D9 A28 A22 D54 1 0.16845 0.15102 0.14708 0.11122 0.08718 RFO step: Lambda0=2.022868496D-04 Lambda=-1.69484972D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.939 Iteration 1 RMS(Cart)= 0.13206366 RMS(Int)= 0.00846176 Iteration 2 RMS(Cart)= 0.01094407 RMS(Int)= 0.00208330 Iteration 3 RMS(Cart)= 0.00004942 RMS(Int)= 0.00208303 Iteration 4 RMS(Cart)= 0.00000010 RMS(Int)= 0.00208303 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74209 0.00081 0.00000 0.02699 0.02524 2.76733 R2 2.77583 -0.00278 0.00000 -0.01807 -0.01832 2.75751 R3 2.61017 0.00157 0.00000 -0.00785 -0.00786 2.60231 R4 2.78392 -0.00286 0.00000 -0.01644 -0.01692 2.76699 R5 2.58583 0.00326 0.00000 0.00542 0.00442 2.59025 R6 2.54648 0.00521 0.00000 0.02905 0.02927 2.57576 R7 2.06192 -0.00008 0.00000 -0.00076 -0.00076 2.06117 R8 2.74258 -0.00358 0.00000 -0.01699 -0.01621 2.72637 R9 2.05831 -0.00003 0.00000 -0.00055 -0.00055 2.05776 R10 2.54924 0.00483 0.00000 0.02788 0.02842 2.57767 R11 2.05880 -0.00005 0.00000 -0.00095 -0.00095 2.05786 R12 2.06239 -0.00008 0.00000 -0.00078 -0.00078 2.06160 R13 2.04755 0.00064 0.00000 0.00365 0.00365 2.05120 R14 4.36200 -0.00371 0.00000 0.03106 0.03041 4.39241 R15 2.06163 -0.00027 0.00000 -0.00139 -0.00139 2.06024 R16 2.03524 0.00060 0.00000 0.00384 0.00384 2.03908 R17 4.93956 -0.00641 0.00000 -0.21441 -0.21267 4.72689 R18 2.05340 -0.00010 0.00000 0.00450 0.00450 2.05790 R19 2.69792 0.00068 0.00000 0.00764 0.00764 2.70556 R20 2.68338 -0.00002 0.00000 0.00241 0.00241 2.68579 A1 2.04707 0.00048 0.00000 0.00436 0.00444 2.05150 A2 2.19038 -0.00026 0.00000 -0.02008 -0.02491 2.16547 A3 2.03736 -0.00031 0.00000 0.01445 0.01908 2.05644 A4 2.04854 0.00014 0.00000 -0.00387 -0.00240 2.04614 A5 2.18719 0.00005 0.00000 -0.00555 -0.01123 2.17595 A6 2.03837 -0.00027 0.00000 0.00816 0.01208 2.05045 A7 2.13721 0.00008 0.00000 0.00120 0.00001 2.13722 A8 2.03172 -0.00027 0.00000 0.00796 0.00851 2.04022 A9 2.11328 0.00019 0.00000 -0.00877 -0.00816 2.10513 A10 2.09424 -0.00033 0.00000 0.00133 0.00130 2.09554 A11 2.12878 0.00047 0.00000 -0.00664 -0.00663 2.12215 A12 2.06016 -0.00014 0.00000 0.00531 0.00532 2.06548 A13 2.09666 -0.00044 0.00000 -0.00083 -0.00052 2.09614 A14 2.05975 -0.00009 0.00000 0.00609 0.00593 2.06568 A15 2.12677 0.00053 0.00000 -0.00524 -0.00540 2.12137 A16 2.13786 0.00006 0.00000 -0.00120 -0.00205 2.13580 A17 2.03385 -0.00027 0.00000 0.00800 0.00840 2.04225 A18 2.10986 0.00022 0.00000 -0.00624 -0.00587 2.10399 A19 2.17345 0.00059 0.00000 0.02079 0.02128 2.19473 A20 1.84935 -0.00280 0.00000 -0.09825 -0.10269 1.74666 A21 2.03572 0.00030 0.00000 0.01860 0.01948 2.05520 A22 1.42579 0.00097 0.00000 0.02832 0.02758 1.45336 A23 1.98516 -0.00086 0.00000 -0.02612 -0.02725 1.95791 A24 1.82805 0.00198 0.00000 0.04662 0.05257 1.88062 A25 2.21324 0.00056 0.00000 0.03808 0.03759 2.25083 A26 1.71607 -0.00221 0.00000 -0.03200 -0.03896 1.67712 A27 2.05273 0.00040 0.00000 -0.00031 0.00147 2.05419 A28 1.19706 0.00139 0.00000 0.07006 0.07335 1.27041 A29 2.00375 -0.00117 0.00000 -0.05097 -0.05442 1.94933 A30 1.96838 0.00238 0.00000 0.04797 0.05042 2.01880 A31 1.32876 0.00263 0.00000 0.02734 0.01986 1.34862 A32 1.74416 -0.00056 0.00000 0.00091 0.00171 1.74587 A33 2.01428 0.00039 0.00000 0.02943 0.03072 2.04500 A34 1.72073 -0.00159 0.00000 -0.04117 -0.04133 1.67940 A35 2.15865 0.00112 0.00000 0.03893 0.04020 2.19885 A36 2.25482 -0.00068 0.00000 -0.02986 -0.03070 2.22412 D1 0.02668 0.00019 0.00000 0.01003 0.01143 0.03812 D2 -2.96528 0.00086 0.00000 0.01962 0.02246 -2.94283 D3 3.02449 -0.00054 0.00000 0.00053 0.00189 3.02638 D4 0.03252 0.00013 0.00000 0.01012 0.01291 0.04544 D5 -0.09146 -0.00017 0.00000 0.00214 0.00074 -0.09072 D6 3.11080 -0.00034 0.00000 -0.00805 -0.00882 3.10198 D7 -3.10206 0.00050 0.00000 0.01363 0.01329 -3.08877 D8 0.10020 0.00033 0.00000 0.00343 0.00373 0.10393 D9 1.14859 -0.00354 0.00000 -0.18250 -0.18205 0.96653 D10 -0.43655 -0.00299 0.00000 -0.15603 -0.14901 -0.58556 D11 -2.46239 -0.00369 0.00000 -0.15631 -0.15339 -2.61578 D12 -2.13608 -0.00421 0.00000 -0.19267 -0.19271 -2.32879 D13 2.56197 -0.00366 0.00000 -0.16620 -0.15967 2.40230 D14 0.53613 -0.00436 0.00000 -0.16649 -0.16405 0.37208 D15 0.05274 -0.00011 0.00000 -0.01711 -0.01754 0.03520 D16 -3.13579 0.00000 0.00000 -0.00822 -0.00792 3.13947 D17 3.05764 -0.00070 0.00000 -0.02697 -0.02969 3.02796 D18 -0.13089 -0.00059 0.00000 -0.01808 -0.02007 -0.15096 D19 -0.87832 0.00269 0.00000 0.08721 0.08811 -0.79021 D20 0.33344 0.00272 0.00000 0.14657 0.14623 0.47967 D21 2.44892 0.00428 0.00000 0.18299 0.18155 2.63047 D22 2.41212 0.00333 0.00000 0.09766 0.10028 2.51239 D23 -2.65931 0.00336 0.00000 0.15703 0.15840 -2.50091 D24 -0.54383 0.00492 0.00000 0.19344 0.19372 -0.35011 D25 -0.07148 0.00003 0.00000 0.01152 0.01104 -0.06044 D26 3.07099 0.00012 0.00000 0.01538 0.01558 3.08657 D27 3.11920 -0.00007 0.00000 0.00178 0.00063 3.11983 D28 -0.02152 0.00001 0.00000 0.00563 0.00517 -0.01635 D29 0.00641 0.00002 0.00000 0.00139 0.00196 0.00837 D30 -3.14085 0.00015 0.00000 0.00710 0.00762 -3.13322 D31 -3.13603 -0.00006 0.00000 -0.00232 -0.00244 -3.13846 D32 -0.00010 0.00007 0.00000 0.00339 0.00323 0.00312 D33 0.07653 0.00003 0.00000 -0.00835 -0.00789 0.06864 D34 -3.12831 0.00020 0.00000 0.00277 0.00249 -3.12582 D35 -3.05917 -0.00010 0.00000 -0.01432 -0.01378 -3.07295 D36 0.01917 0.00006 0.00000 -0.00320 -0.00340 0.01577 D37 0.41056 0.00349 0.00000 0.16635 0.16760 0.57816 D38 2.09456 0.00236 0.00000 0.12735 0.12735 2.22191 D39 -1.70139 0.00118 0.00000 0.11223 0.11299 -1.58840 D40 -1.74744 0.00269 0.00000 0.13921 0.14033 -1.60712 D41 -0.06344 0.00155 0.00000 0.10021 0.10008 0.03664 D42 2.42378 0.00038 0.00000 0.08509 0.08572 2.50951 D43 2.57266 0.00345 0.00000 0.16219 0.16288 2.73553 D44 -2.02653 0.00232 0.00000 0.12319 0.12263 -1.90390 D45 0.46070 0.00114 0.00000 0.10807 0.10827 0.56897 D46 -0.38852 -0.00338 0.00000 -0.16509 -0.16597 -0.55449 D47 -2.10220 -0.00348 0.00000 -0.17861 -0.17871 -2.28091 D48 1.55763 -0.00129 0.00000 -0.11291 -0.11394 1.44369 D49 1.81712 -0.00209 0.00000 -0.11935 -0.12059 1.69654 D50 0.10344 -0.00218 0.00000 -0.13287 -0.13332 -0.02988 D51 -2.51991 0.00001 0.00000 -0.06717 -0.06855 -2.58846 D52 -2.56521 -0.00361 0.00000 -0.16762 -0.16647 -2.73167 D53 2.00430 -0.00371 0.00000 -0.18114 -0.17920 1.82509 D54 -0.61906 -0.00151 0.00000 -0.11544 -0.11443 -0.73349 Item Value Threshold Converged? Maximum Force 0.006405 0.000450 NO RMS Force 0.002064 0.000300 NO Maximum Displacement 0.601978 0.001800 NO RMS Displacement 0.135078 0.001200 NO Predicted change in Energy=-1.445549D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.788581 0.696836 -0.318839 2 6 0 -0.814148 -0.767292 -0.306164 3 6 0 -2.081302 -1.412365 0.043369 4 6 0 -3.214408 -0.702872 0.308977 5 6 0 -3.177182 0.739295 0.324687 6 6 0 -2.010549 1.396367 0.064229 7 6 0 0.352218 1.447007 -0.498212 8 6 0 0.292936 -1.567534 -0.419298 9 1 0 -2.094666 -2.502991 0.049115 10 1 0 -4.161524 -1.197871 0.517996 11 1 0 -4.096885 1.277989 0.547871 12 1 0 -1.970648 2.486319 0.088577 13 1 0 1.037598 1.368467 -1.336235 14 1 0 1.119872 -1.488361 -1.107935 15 16 0 1.909197 0.076638 0.550868 16 8 0 2.886049 -0.033335 -0.490039 17 8 0 2.142899 0.300802 1.934745 18 1 0 0.396215 2.426213 -0.020896 19 1 0 0.264256 -2.542611 0.064752 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.464407 0.000000 3 C 2.500211 1.464231 0.000000 4 C 2.870187 2.478668 1.363032 0.000000 5 C 2.474135 2.872578 2.430994 1.442734 0.000000 6 C 1.459209 2.499998 2.809701 2.432280 1.364043 7 C 1.377081 2.510062 3.793592 4.241975 3.692517 8 C 2.511402 1.370701 2.423869 3.685035 4.232811 9 H 3.475650 2.186001 1.090723 2.135831 3.429314 10 H 3.958151 3.474128 2.144435 1.088918 2.181493 11 H 3.468978 3.960923 3.399280 2.181662 1.088971 12 H 2.183007 3.475529 3.900516 3.430227 2.136250 13 H 2.195702 3.008567 4.400440 5.007666 4.573717 14 H 3.006651 2.214320 3.402763 4.627161 5.047725 15 S 2.901558 2.977135 4.289379 5.188205 5.134347 16 O 3.750382 3.776767 5.182743 6.188884 6.166320 17 O 3.718744 3.860911 4.935192 5.687814 5.575646 18 H 2.117369 3.427073 4.569125 4.789216 3.966646 19 H 3.427773 2.110046 2.603758 3.942764 4.762559 6 7 8 9 10 6 C 0.000000 7 C 2.429315 0.000000 8 C 3.784778 3.016156 0.000000 9 H 3.900294 4.678599 2.606748 0.000000 10 H 3.400393 5.329346 4.566989 2.488994 0.000000 11 H 2.144929 4.573552 5.320051 4.307371 2.476884 12 H 1.090954 2.611551 4.670703 4.991007 4.307853 13 H 3.354591 1.085448 3.164711 5.168990 6.087293 14 H 4.415333 3.094744 1.079034 3.563916 5.533642 15 S 4.164482 2.324363 2.501364 4.789276 6.203153 16 O 5.131076 2.934584 3.013803 5.585465 7.213915 17 O 4.685107 3.231038 3.529102 5.419762 6.633171 18 H 2.619225 1.090234 4.014897 5.523263 5.847852 19 H 4.548658 4.030102 1.088992 2.359307 4.647719 11 12 13 14 15 11 H 0.000000 12 H 2.488352 0.000000 13 H 5.470005 3.511300 0.000000 14 H 6.132613 5.175040 2.867116 0.000000 15 S 6.125054 4.590586 2.447379 2.413272 0.000000 16 O 7.180404 5.501906 2.469386 2.370290 1.431720 17 O 6.466315 5.010598 3.613988 3.674996 1.421261 18 H 4.672244 2.370156 1.805635 4.126647 2.852461 19 H 5.818071 5.503227 4.225796 1.794079 3.130911 16 17 18 19 16 O 0.000000 17 O 2.558027 0.000000 18 H 3.531112 3.375324 0.000000 19 H 3.671247 3.887309 4.971313 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.712618 0.655203 -0.493832 2 6 0 -0.779011 -0.801774 -0.362319 3 6 0 -2.041159 -1.375237 0.108950 4 6 0 -3.135986 -0.610060 0.380452 5 6 0 -3.056909 0.826878 0.278289 6 6 0 -1.889469 1.422603 -0.099610 7 6 0 0.436475 1.350903 -0.797046 8 6 0 0.296267 -1.644551 -0.473332 9 1 0 -2.085164 -2.461013 0.202914 10 1 0 -4.082809 -1.055585 0.681744 11 1 0 -3.946152 1.411500 0.509204 12 1 0 -1.817228 2.509193 -0.165074 13 1 0 1.068699 1.184276 -1.663489 14 1 0 1.083043 -1.646995 -1.211770 15 16 0 2.013053 0.016372 0.268830 16 8 0 2.923258 -0.207115 -0.813483 17 8 0 2.334287 0.340555 1.614823 18 1 0 0.536384 2.362543 -0.403076 19 1 0 0.268489 -2.577175 0.088224 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1151624 0.6215815 0.5633138 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 332.4615143907 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\ksg115\Desktop\Y3 Comp Lab\Exercise 3\chelotropic\chelo opt pm6 TS berny.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999930 0.004767 0.008704 -0.006480 Ang= 1.36 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.183990566769E-01 A.U. after 17 cycles NFock= 16 Conv=0.60D-08 -V/T= 1.0005 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 -0.001374682 -0.007337178 -0.000579398 2 6 -0.000898970 0.005892296 -0.001067785 3 6 -0.008452175 0.005927860 0.004814282 4 6 0.009208518 -0.005457618 -0.001801562 5 6 0.009343194 0.005067470 -0.001924355 6 6 -0.009266440 -0.005154127 0.004961752 7 6 0.004014453 -0.000955119 0.001346297 8 6 0.001783596 0.002751987 0.003378838 9 1 -0.000054273 0.000334589 -0.000279763 10 1 0.000244554 0.000061578 -0.000050926 11 1 0.000258175 -0.000069810 0.000065832 12 1 0.000003223 -0.000342425 0.000009384 13 1 0.000566334 -0.004827368 0.001259641 14 1 -0.001083508 0.003889048 -0.001708951 15 16 -0.005630065 0.000121069 -0.002707335 16 8 0.001804361 0.000142740 0.002295558 17 8 -0.002520847 0.000017016 0.000785289 18 1 0.000586011 0.001857765 -0.004581444 19 1 0.001468541 -0.001919772 -0.004215353 ------------------------------------------------------------------- Cartesian Forces: Max 0.009343194 RMS 0.003706062 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011075427 RMS 0.002130015 Search for a saddle point. Step number 9 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 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06782 0.00188 0.00432 0.00650 0.01088 Eigenvalues --- 0.01133 0.01244 0.01513 0.01746 0.02199 Eigenvalues --- 0.02242 0.02646 0.02714 0.02793 0.02960 Eigenvalues --- 0.03385 0.03486 0.03555 0.04196 0.04434 Eigenvalues --- 0.04860 0.05067 0.05163 0.06209 0.08844 Eigenvalues --- 0.10396 0.10890 0.10923 0.11278 0.11768 Eigenvalues --- 0.15003 0.15291 0.16201 0.23681 0.25695 Eigenvalues --- 0.25757 0.26176 0.26511 0.27054 0.27102 Eigenvalues --- 0.27770 0.28123 0.38524 0.39450 0.46834 Eigenvalues --- 0.50018 0.51284 0.52236 0.53565 0.54154 Eigenvalues --- 0.68544 Eigenvectors required to have negative eigenvalues: R17 R14 D22 D19 A31 1 -0.62315 -0.56655 -0.21735 -0.20385 0.18190 D12 D9 A28 A22 D54 1 0.16521 0.15139 0.14283 0.10438 0.08691 RFO step: Lambda0=7.782452051D-05 Lambda=-1.28415096D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.14050008 RMS(Int)= 0.00834568 Iteration 2 RMS(Cart)= 0.01058368 RMS(Int)= 0.00215124 Iteration 3 RMS(Cart)= 0.00004789 RMS(Int)= 0.00215096 Iteration 4 RMS(Cart)= 0.00000008 RMS(Int)= 0.00215096 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76733 -0.00762 0.00000 -0.04043 -0.04220 2.72513 R2 2.75751 0.00025 0.00000 0.03632 0.03584 2.79335 R3 2.60231 0.00125 0.00000 -0.00650 -0.00782 2.59449 R4 2.76699 -0.00047 0.00000 0.03471 0.03439 2.80138 R5 2.59025 -0.00043 0.00000 -0.01508 -0.01476 2.57549 R6 2.57576 -0.01098 0.00000 -0.05406 -0.05352 2.52223 R7 2.06117 -0.00034 0.00000 0.00031 0.00031 2.06148 R8 2.72637 -0.00005 0.00000 0.03893 0.03980 2.76617 R9 2.05776 -0.00025 0.00000 0.00154 0.00154 2.05930 R10 2.57767 -0.01108 0.00000 -0.05401 -0.05366 2.52401 R11 2.05786 -0.00024 0.00000 0.00126 0.00126 2.05911 R12 2.06160 -0.00034 0.00000 0.00008 0.00008 2.06169 R13 2.05120 -0.00027 0.00000 0.00392 0.00392 2.05512 R14 4.39241 -0.00515 0.00000 -0.13182 -0.13060 4.26181 R15 2.06024 -0.00031 0.00000 0.00070 0.00070 2.06095 R16 2.03908 0.00055 0.00000 0.00601 0.00601 2.04509 R17 4.72689 -0.00382 0.00000 -0.06619 -0.06623 4.66066 R18 2.05790 -0.00019 0.00000 -0.00082 -0.00082 2.05707 R19 2.70556 -0.00045 0.00000 0.00408 0.00408 2.70963 R20 2.68579 0.00035 0.00000 0.00413 0.00413 2.68992 A1 2.05150 -0.00032 0.00000 0.00385 0.00509 2.05659 A2 2.16547 -0.00001 0.00000 -0.01743 -0.02383 2.14165 A3 2.05644 0.00029 0.00000 0.01322 0.01815 2.07459 A4 2.04614 -0.00033 0.00000 0.00175 0.00198 2.04812 A5 2.17595 -0.00020 0.00000 -0.02032 -0.02541 2.15055 A6 2.05045 0.00051 0.00000 0.02029 0.02491 2.07536 A7 2.13722 -0.00001 0.00000 -0.00622 -0.00713 2.13009 A8 2.04022 -0.00001 0.00000 -0.01278 -0.01234 2.02788 A9 2.10513 0.00002 0.00000 0.01922 0.01967 2.12480 A10 2.09554 0.00048 0.00000 0.00538 0.00566 2.10120 A11 2.12215 -0.00030 0.00000 0.01342 0.01328 2.13543 A12 2.06548 -0.00018 0.00000 -0.01878 -0.01893 2.04655 A13 2.09614 0.00032 0.00000 0.00410 0.00419 2.10033 A14 2.06568 -0.00010 0.00000 -0.01830 -0.01835 2.04733 A15 2.12137 -0.00022 0.00000 0.01420 0.01415 2.13552 A16 2.13580 -0.00012 0.00000 -0.00688 -0.00809 2.12771 A17 2.04225 0.00005 0.00000 -0.01202 -0.01150 2.03075 A18 2.10399 0.00009 0.00000 0.01965 0.02023 2.12422 A19 2.19473 0.00005 0.00000 0.00344 0.00256 2.19729 A20 1.74666 -0.00097 0.00000 -0.07274 -0.07982 1.66684 A21 2.05520 0.00011 0.00000 0.01012 0.01326 2.06846 A22 1.45336 -0.00014 0.00000 0.02248 0.02419 1.47755 A23 1.95791 0.00003 0.00000 -0.01079 -0.01221 1.94571 A24 1.88062 0.00075 0.00000 0.05153 0.05553 1.93615 A25 2.25083 -0.00075 0.00000 -0.00756 -0.00632 2.24450 A26 1.67712 -0.00084 0.00000 -0.07923 -0.08628 1.59084 A27 2.05419 0.00044 0.00000 0.02610 0.02700 2.08119 A28 1.27041 0.00122 0.00000 0.08834 0.08872 1.35913 A29 1.94933 0.00011 0.00000 -0.02388 -0.02544 1.92389 A30 2.01880 0.00023 0.00000 0.01665 0.02274 2.04154 A31 1.34862 -0.00059 0.00000 -0.00366 -0.01184 1.33678 A32 1.74587 -0.00053 0.00000 -0.00697 -0.00699 1.73888 A33 2.04500 0.00118 0.00000 0.03507 0.03886 2.08385 A34 1.67940 -0.00006 0.00000 0.00331 0.00470 1.68410 A35 2.19885 0.00039 0.00000 0.00803 0.00947 2.20832 A36 2.22412 -0.00052 0.00000 -0.02720 -0.02853 2.19559 D1 0.03812 -0.00016 0.00000 -0.00270 -0.00320 0.03492 D2 -2.94283 -0.00007 0.00000 -0.01761 -0.01702 -2.95985 D3 3.02638 -0.00051 0.00000 -0.00427 -0.00589 3.02049 D4 0.04544 -0.00042 0.00000 -0.01919 -0.01972 0.02572 D5 -0.09072 0.00024 0.00000 0.01920 0.01899 -0.07173 D6 3.10198 -0.00005 0.00000 0.00179 0.00146 3.10343 D7 -3.08877 0.00059 0.00000 0.02338 0.02531 -3.06346 D8 0.10393 0.00030 0.00000 0.00597 0.00778 0.11170 D9 0.96653 -0.00297 0.00000 -0.17498 -0.17515 0.79138 D10 -0.58556 -0.00211 0.00000 -0.15135 -0.14810 -0.73365 D11 -2.61578 -0.00242 0.00000 -0.16974 -0.16759 -2.78337 D12 -2.32879 -0.00337 0.00000 -0.17733 -0.17898 -2.50777 D13 2.40230 -0.00251 0.00000 -0.15370 -0.15192 2.25038 D14 0.37208 -0.00282 0.00000 -0.17209 -0.17142 0.20066 D15 0.03520 -0.00006 0.00000 -0.01583 -0.01491 0.02029 D16 3.13947 -0.00008 0.00000 -0.00869 -0.00811 3.13136 D17 3.02796 -0.00020 0.00000 -0.00572 -0.00635 3.02161 D18 -0.15096 -0.00023 0.00000 0.00142 0.00045 -0.15051 D19 -0.79021 0.00121 0.00000 0.10144 0.10123 -0.68898 D20 0.47967 0.00220 0.00000 0.15230 0.14650 0.62617 D21 2.63047 0.00211 0.00000 0.12973 0.12642 2.75689 D22 2.51239 0.00137 0.00000 0.08805 0.08922 2.60161 D23 -2.50091 0.00236 0.00000 0.13892 0.13448 -2.36643 D24 -0.35011 0.00227 0.00000 0.11635 0.11441 -0.23570 D25 -0.06044 0.00012 0.00000 0.01824 0.01771 -0.04273 D26 3.08657 0.00004 0.00000 0.01589 0.01557 3.10214 D27 3.11983 0.00014 0.00000 0.01153 0.01125 3.13107 D28 -0.01635 0.00007 0.00000 0.00918 0.00911 -0.00724 D29 0.00837 -0.00006 0.00000 -0.00168 -0.00189 0.00649 D30 -3.13322 0.00002 0.00000 0.00169 0.00199 -3.13123 D31 -3.13846 0.00002 0.00000 0.00070 0.00024 -3.13822 D32 0.00312 0.00009 0.00000 0.00407 0.00412 0.00725 D33 0.06864 -0.00014 0.00000 -0.01756 -0.01701 0.05163 D34 -3.12582 0.00017 0.00000 -0.00049 0.00050 -3.12532 D35 -3.07295 -0.00021 0.00000 -0.02104 -0.02109 -3.09404 D36 0.01577 0.00010 0.00000 -0.00397 -0.00358 0.01219 D37 0.57816 0.00199 0.00000 0.16626 0.16528 0.74344 D38 2.22191 0.00195 0.00000 0.17060 0.16984 2.39175 D39 -1.58840 0.00173 0.00000 0.15629 0.15696 -1.43144 D40 -1.60712 0.00195 0.00000 0.15837 0.15786 -1.44926 D41 0.03664 0.00190 0.00000 0.16271 0.16242 0.19905 D42 2.50951 0.00169 0.00000 0.14840 0.14954 2.65904 D43 2.73553 0.00196 0.00000 0.16313 0.16147 2.89700 D44 -1.90390 0.00191 0.00000 0.16747 0.16603 -1.73788 D45 0.56897 0.00170 0.00000 0.15316 0.15315 0.72212 D46 -0.55449 -0.00246 0.00000 -0.17641 -0.17711 -0.73160 D47 -2.28091 -0.00189 0.00000 -0.16827 -0.16798 -2.44889 D48 1.44369 -0.00138 0.00000 -0.13485 -0.13620 1.30749 D49 1.69654 -0.00313 0.00000 -0.16966 -0.17069 1.52584 D50 -0.02988 -0.00256 0.00000 -0.16151 -0.16156 -0.19144 D51 -2.58846 -0.00205 0.00000 -0.12810 -0.12978 -2.71825 D52 -2.73167 -0.00255 0.00000 -0.16330 -0.16325 -2.89492 D53 1.82509 -0.00197 0.00000 -0.15516 -0.15412 1.67098 D54 -0.73349 -0.00146 0.00000 -0.12174 -0.12234 -0.85583 Item Value Threshold Converged? Maximum Force 0.011075 0.000450 NO RMS Force 0.002130 0.000300 NO Maximum Displacement 0.749586 0.001800 NO RMS Displacement 0.143855 0.001200 NO Predicted change in Energy=-1.133275D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.770811 0.680266 -0.373795 2 6 0 -0.799744 -0.761438 -0.358334 3 6 0 -2.062900 -1.412778 0.063307 4 6 0 -3.146501 -0.707954 0.395689 5 6 0 -3.104119 0.755198 0.404767 6 6 0 -1.982248 1.399730 0.073195 7 6 0 0.376241 1.396774 -0.610142 8 6 0 0.308120 -1.532499 -0.546935 9 1 0 -2.067008 -2.503647 0.058552 10 1 0 -4.088269 -1.181715 0.671627 11 1 0 -4.014465 1.279816 0.693473 12 1 0 -1.921298 2.488940 0.086795 13 1 0 1.102402 1.197251 -1.394733 14 1 0 1.127298 -1.380004 -1.237498 15 16 0 1.709163 0.097236 0.662924 16 8 0 2.849475 0.003876 -0.201353 17 8 0 1.746236 0.302182 2.071050 18 1 0 0.417585 2.436225 -0.282645 19 1 0 0.312191 -2.556757 -0.178376 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.442077 0.000000 3 C 2.498277 1.482426 0.000000 4 C 2.857125 2.465498 1.334708 0.000000 5 C 2.460914 2.862281 2.429167 1.463794 0.000000 6 C 1.478177 2.501036 2.813682 2.429366 1.335648 7 C 1.372943 2.470673 3.781074 4.225078 3.681653 8 C 2.467873 1.362890 2.451217 3.674619 4.216950 9 H 3.464730 2.194321 1.090888 2.122141 3.437374 10 H 3.945302 3.471577 2.127337 1.089733 2.188926 11 H 3.466960 3.950626 3.384638 2.189352 1.089635 12 H 2.192501 3.467128 3.904357 3.437538 2.122742 13 H 2.195112 2.920402 4.353995 4.988848 4.596568 14 H 2.931470 2.206592 3.445364 4.624318 5.016076 15 S 2.750451 2.841637 4.107084 4.929221 4.864899 16 O 3.686965 3.731909 5.119412 6.067527 6.031347 17 O 3.529269 3.676304 4.634829 5.269353 5.148560 18 H 2.122259 3.422378 4.592093 4.800907 3.962422 19 H 3.418977 2.119423 2.647292 3.963607 4.793775 6 7 8 9 10 6 C 0.000000 7 C 2.455490 0.000000 8 C 3.772044 2.930746 0.000000 9 H 3.904325 4.650796 2.636470 0.000000 10 H 3.384864 5.312569 4.575607 2.491759 0.000000 11 H 2.128152 4.581637 5.304005 4.302361 2.462733 12 H 1.090999 2.637657 4.641539 4.994793 4.302499 13 H 3.422116 1.087521 2.966679 5.084668 6.072264 14 H 4.371970 2.944174 1.082213 3.625729 5.557537 15 S 3.958634 2.255255 2.466316 4.624859 5.936835 16 O 5.036797 2.867779 2.989709 5.525127 7.092250 17 O 4.370084 3.203718 3.505435 5.144284 6.180759 18 H 2.638209 1.090607 3.979020 5.540032 5.856863 19 H 4.580560 3.977553 1.088557 2.391557 4.687995 11 12 13 14 15 11 H 0.000000 12 H 2.492266 0.000000 13 H 5.527184 3.606404 0.000000 14 H 6.102543 5.100630 2.582168 0.000000 15 S 5.844600 4.385478 2.410839 2.476370 0.000000 16 O 7.038637 5.386914 2.429107 2.440208 1.433877 17 O 6.003263 4.708501 3.636939 3.762888 1.423446 18 H 4.683286 2.368468 1.800214 3.997380 2.834280 19 H 5.848023 5.524296 4.024492 1.780698 3.114963 16 17 18 19 16 O 0.000000 17 O 2.543608 0.000000 18 H 3.440496 3.443738 0.000000 19 H 3.604883 3.910235 4.995183 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.648870 0.608171 -0.608412 2 6 0 -0.725032 -0.820990 -0.431530 3 6 0 -1.977948 -1.370798 0.138996 4 6 0 -3.012365 -0.590544 0.459360 5 6 0 -2.920415 0.862030 0.303585 6 6 0 -1.802524 1.420591 -0.167886 7 6 0 0.502978 1.247514 -0.995010 8 6 0 0.341071 -1.652447 -0.603491 9 1 0 -2.018955 -2.454683 0.255387 10 1 0 -3.948697 -0.992849 0.845302 11 1 0 -3.791065 1.451496 0.589596 12 1 0 -1.704295 2.501470 -0.278929 13 1 0 1.167369 0.934741 -1.797171 14 1 0 1.116373 -1.609173 -1.357294 15 16 0 1.874528 0.040310 0.326992 16 8 0 2.950066 -0.192523 -0.592252 17 8 0 2.013507 0.394918 1.698537 18 1 0 0.601196 2.313773 -0.787968 19 1 0 0.335677 -2.630059 -0.124740 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0427019 0.6663066 0.6104578 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 335.4795248470 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\ksg115\Desktop\Y3 Comp Lab\Exercise 3\chelotropic\chelo opt pm6 TS berny.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999796 0.015310 0.013128 -0.000632 Ang= 2.31 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.111696101633E-01 A.U. after 16 cycles NFock= 15 Conv=0.75D-08 -V/T= 1.0003 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 -0.014821028 0.009617261 0.000818208 2 6 -0.015473870 -0.006832603 0.001749766 3 6 0.023691892 -0.006691088 -0.005626073 4 6 -0.015363279 0.017677891 0.004845518 5 6 -0.016042030 -0.016695949 0.005055099 6 6 0.023227167 0.004948284 -0.006370475 7 6 0.003847126 0.004258877 0.002047120 8 6 0.007198838 -0.004543984 0.003074565 9 1 0.000366345 0.000001405 -0.000087953 10 1 -0.000204722 0.000184995 0.000103175 11 1 -0.000194947 -0.000175240 0.000193134 12 1 0.000284298 -0.000013547 -0.000185797 13 1 -0.001189720 -0.002208999 -0.001398303 14 1 -0.000705476 0.004451337 -0.000432413 15 16 0.005935591 -0.003606447 -0.001690239 16 8 0.001730898 -0.000307043 0.001598734 17 8 -0.004418879 0.000157677 0.000762086 18 1 0.001450655 0.000437632 -0.002519534 19 1 0.000681142 -0.000660458 -0.001936618 ------------------------------------------------------------------- Cartesian Forces: Max 0.023691892 RMS 0.007511865 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019233405 RMS 0.003298220 Search for a saddle point. Step number 10 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 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06723 -0.00194 0.00435 0.00869 0.01105 Eigenvalues --- 0.01131 0.01245 0.01588 0.01741 0.02204 Eigenvalues --- 0.02275 0.02645 0.02706 0.02787 0.02962 Eigenvalues --- 0.03372 0.03443 0.03565 0.04200 0.04411 Eigenvalues --- 0.04831 0.05063 0.05195 0.06200 0.09343 Eigenvalues --- 0.10389 0.10510 0.10906 0.11299 0.11596 Eigenvalues --- 0.15004 0.15292 0.16210 0.24661 0.25694 Eigenvalues --- 0.25753 0.26169 0.26592 0.27030 0.27095 Eigenvalues --- 0.27791 0.28124 0.37849 0.39582 0.46584 Eigenvalues --- 0.50018 0.51285 0.52130 0.53568 0.54164 Eigenvalues --- 0.68639 Eigenvectors required to have negative eigenvalues: R17 R14 D22 D19 A31 1 -0.62072 -0.56829 -0.21559 -0.20579 0.18368 D12 D9 A28 A22 D54 1 0.16298 0.15218 0.13950 0.09709 0.08644 RFO step: Lambda0=2.856405700D-05 Lambda=-1.33978041D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.652 Iteration 1 RMS(Cart)= 0.09342135 RMS(Int)= 0.00396443 Iteration 2 RMS(Cart)= 0.00461681 RMS(Int)= 0.00113819 Iteration 3 RMS(Cart)= 0.00000596 RMS(Int)= 0.00113818 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00113818 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72513 0.00624 0.00000 0.03949 0.03937 2.76450 R2 2.79335 -0.00843 0.00000 -0.05886 -0.05878 2.73457 R3 2.59449 0.00638 0.00000 0.01850 0.01970 2.61419 R4 2.80138 -0.00871 0.00000 -0.05958 -0.05979 2.74159 R5 2.57549 0.00745 0.00000 0.03173 0.03059 2.60608 R6 2.52223 0.01923 0.00000 0.06484 0.06475 2.58698 R7 2.06148 0.00000 0.00000 -0.00211 -0.00211 2.05937 R8 2.76617 -0.00797 0.00000 -0.04896 -0.04882 2.71735 R9 2.05930 0.00012 0.00000 -0.00117 -0.00117 2.05812 R10 2.52401 0.01909 0.00000 0.06429 0.06452 2.58853 R11 2.05911 0.00013 0.00000 -0.00113 -0.00113 2.05798 R12 2.06169 0.00000 0.00000 -0.00222 -0.00222 2.05947 R13 2.05512 0.00062 0.00000 -0.00016 -0.00016 2.05496 R14 4.26181 0.00373 0.00000 0.13747 0.13612 4.39794 R15 2.06095 -0.00028 0.00000 -0.00927 -0.00927 2.05167 R16 2.04509 0.00037 0.00000 0.00559 0.00559 2.05067 R17 4.66066 -0.00150 0.00000 -0.16266 -0.16138 4.49928 R18 2.05707 -0.00003 0.00000 -0.00229 -0.00229 2.05479 R19 2.70963 0.00043 0.00000 0.00023 0.00023 2.70987 R20 2.68992 0.00066 0.00000 0.00226 0.00226 2.69218 A1 2.05659 0.00139 0.00000 0.00718 0.00650 2.06310 A2 2.14165 -0.00245 0.00000 -0.04643 -0.04670 2.09495 A3 2.07459 0.00093 0.00000 0.03841 0.03934 2.11393 A4 2.04812 0.00187 0.00000 0.00713 0.00824 2.05637 A5 2.15055 -0.00166 0.00000 -0.03168 -0.03402 2.11653 A6 2.07536 -0.00033 0.00000 0.02456 0.02567 2.10103 A7 2.13009 -0.00056 0.00000 -0.00755 -0.00808 2.12201 A8 2.02788 -0.00011 0.00000 0.02228 0.02252 2.05040 A9 2.12480 0.00068 0.00000 -0.01443 -0.01418 2.11062 A10 2.10120 -0.00119 0.00000 0.00098 0.00076 2.10196 A11 2.13543 0.00087 0.00000 -0.01803 -0.01793 2.11750 A12 2.04655 0.00032 0.00000 0.01705 0.01715 2.06371 A13 2.10033 -0.00111 0.00000 0.00071 0.00084 2.10116 A14 2.04733 0.00028 0.00000 0.01703 0.01696 2.06430 A15 2.13552 0.00083 0.00000 -0.01774 -0.01781 2.11771 A16 2.12771 -0.00041 0.00000 -0.00734 -0.00735 2.12036 A17 2.03075 -0.00014 0.00000 0.02056 0.02054 2.05129 A18 2.12422 0.00056 0.00000 -0.01285 -0.01289 2.11132 A19 2.19729 -0.00022 0.00000 -0.01103 -0.01087 2.18642 A20 1.66684 0.00097 0.00000 -0.05054 -0.05119 1.61565 A21 2.06846 -0.00036 0.00000 0.02017 0.01952 2.08798 A22 1.47755 -0.00049 0.00000 0.01269 0.01027 1.48782 A23 1.94571 0.00017 0.00000 0.00314 0.00322 1.94893 A24 1.93615 0.00046 0.00000 0.00854 0.01146 1.94761 A25 2.24450 -0.00068 0.00000 -0.02464 -0.02646 2.21805 A26 1.59084 0.00178 0.00000 0.00823 0.00507 1.59591 A27 2.08119 -0.00066 0.00000 -0.00039 0.00075 2.08194 A28 1.35913 -0.00174 0.00000 0.04851 0.05184 1.41097 A29 1.92389 0.00128 0.00000 0.01371 0.01358 1.93747 A30 2.04154 -0.00016 0.00000 -0.02656 -0.02621 2.01533 A31 1.33678 0.00106 0.00000 -0.02119 -0.02524 1.31154 A32 1.73888 0.00060 0.00000 0.04096 0.04180 1.78068 A33 2.08385 -0.00106 0.00000 -0.00428 -0.00441 2.07944 A34 1.68410 -0.00003 0.00000 0.03905 0.03932 1.72342 A35 2.20832 -0.00083 0.00000 -0.03649 -0.03505 2.17327 A36 2.19559 0.00058 0.00000 -0.01047 -0.01118 2.18441 D1 0.03492 0.00014 0.00000 -0.00193 -0.00085 0.03407 D2 -2.95985 0.00112 0.00000 -0.00431 -0.00238 -2.96223 D3 3.02049 -0.00075 0.00000 -0.00457 -0.00329 3.01720 D4 0.02572 0.00024 0.00000 -0.00694 -0.00481 0.02090 D5 -0.07173 -0.00018 0.00000 0.01543 0.01452 -0.05721 D6 3.10343 -0.00035 0.00000 0.00307 0.00258 3.10601 D7 -3.06346 0.00099 0.00000 0.02566 0.02492 -3.03854 D8 0.11170 0.00082 0.00000 0.01330 0.01298 0.12468 D9 0.79138 0.00088 0.00000 -0.06793 -0.06685 0.72453 D10 -0.73365 0.00081 0.00000 -0.04653 -0.04269 -0.77634 D11 -2.78337 -0.00025 0.00000 -0.03122 -0.02973 -2.81310 D12 -2.50777 0.00002 0.00000 -0.07336 -0.07245 -2.58022 D13 2.25038 -0.00006 0.00000 -0.05195 -0.04828 2.20210 D14 0.20066 -0.00111 0.00000 -0.03664 -0.03533 0.16533 D15 0.02029 0.00013 0.00000 -0.01066 -0.01128 0.00901 D16 3.13136 0.00033 0.00000 -0.00003 0.00001 3.13136 D17 3.02161 -0.00094 0.00000 -0.01324 -0.01495 3.00666 D18 -0.15051 -0.00074 0.00000 -0.00261 -0.00367 -0.15418 D19 -0.68898 0.00051 0.00000 0.02731 0.02814 -0.66084 D20 0.62617 -0.00016 0.00000 0.10143 0.10222 0.72839 D21 2.75689 0.00060 0.00000 0.07480 0.07434 2.83124 D22 2.60161 0.00134 0.00000 0.02639 0.02813 2.62974 D23 -2.36643 0.00067 0.00000 0.10051 0.10221 -2.26422 D24 -0.23570 0.00143 0.00000 0.07388 0.07433 -0.16137 D25 -0.04273 -0.00014 0.00000 0.01158 0.01136 -0.03137 D26 3.10214 0.00008 0.00000 0.01492 0.01507 3.11721 D27 3.13107 -0.00033 0.00000 -0.00027 -0.00095 3.13012 D28 -0.00724 -0.00011 0.00000 0.00306 0.00276 -0.00448 D29 0.00649 0.00011 0.00000 0.00197 0.00240 0.00889 D30 -3.13123 0.00023 0.00000 0.00422 0.00448 -3.12675 D31 -3.13822 -0.00010 0.00000 -0.00127 -0.00127 -3.13949 D32 0.00725 0.00001 0.00000 0.00098 0.00082 0.00806 D33 0.05163 0.00004 0.00000 -0.01552 -0.01534 0.03629 D34 -3.12532 0.00021 0.00000 -0.00185 -0.00235 -3.12767 D35 -3.09404 -0.00008 0.00000 -0.01780 -0.01741 -3.11145 D36 0.01219 0.00008 0.00000 -0.00413 -0.00442 0.00778 D37 0.74344 0.00133 0.00000 0.09803 0.09892 0.84236 D38 2.39175 0.00133 0.00000 0.12614 0.12591 2.51767 D39 -1.43144 0.00184 0.00000 0.15151 0.15221 -1.27923 D40 -1.44926 0.00163 0.00000 0.10615 0.10661 -1.34265 D41 0.19905 0.00162 0.00000 0.13426 0.13361 0.33266 D42 2.65904 0.00214 0.00000 0.15963 0.15990 2.81894 D43 2.89700 0.00160 0.00000 0.09764 0.09858 2.99557 D44 -1.73788 0.00160 0.00000 0.12575 0.12557 -1.61231 D45 0.72212 0.00211 0.00000 0.15112 0.15186 0.87398 D46 -0.73160 -0.00073 0.00000 -0.09771 -0.09754 -0.82914 D47 -2.44889 -0.00144 0.00000 -0.12950 -0.12928 -2.57817 D48 1.30749 -0.00139 0.00000 -0.12201 -0.12236 1.18513 D49 1.52584 -0.00164 0.00000 -0.13263 -0.13201 1.39384 D50 -0.19144 -0.00235 0.00000 -0.16442 -0.16375 -0.35519 D51 -2.71825 -0.00230 0.00000 -0.15692 -0.15683 -2.87508 D52 -2.89492 -0.00101 0.00000 -0.09266 -0.09214 -2.98707 D53 1.67098 -0.00172 0.00000 -0.12445 -0.12388 1.54709 D54 -0.85583 -0.00167 0.00000 -0.11696 -0.11696 -0.97279 Item Value Threshold Converged? Maximum Force 0.019233 0.000450 NO RMS Force 0.003298 0.000300 NO Maximum Displacement 0.471721 0.001800 NO RMS Displacement 0.094113 0.001200 NO Predicted change in Energy=-9.052892D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.796778 0.715839 -0.412336 2 6 0 -0.805794 -0.746626 -0.377399 3 6 0 -2.014817 -1.405563 0.079599 4 6 0 -3.120633 -0.692737 0.457933 5 6 0 -3.098905 0.745026 0.448109 6 6 0 -1.974403 1.418317 0.049981 7 6 0 0.374504 1.394364 -0.697658 8 6 0 0.343695 -1.475067 -0.600795 9 1 0 -2.018847 -2.495232 0.094112 10 1 0 -4.033680 -1.192174 0.778984 11 1 0 -3.993430 1.276698 0.769281 12 1 0 -1.943125 2.507693 0.051102 13 1 0 1.094675 1.110346 -1.461340 14 1 0 1.131455 -1.252328 -1.313126 15 16 0 1.628913 0.036088 0.715784 16 8 0 2.872754 -0.062547 0.009043 17 8 0 1.496612 0.192266 2.125646 18 1 0 0.466554 2.442496 -0.429913 19 1 0 0.382599 -2.516157 -0.289440 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.462911 0.000000 3 C 2.495189 1.450786 0.000000 4 C 2.853377 2.461537 1.368973 0.000000 5 C 2.457846 2.857420 2.436407 1.437961 0.000000 6 C 1.447070 2.497054 2.824324 2.436558 1.369792 7 C 1.383368 2.465666 3.761990 4.231709 3.714700 8 C 2.477149 1.379078 2.455676 3.706010 4.228535 9 H 3.472884 2.179781 1.089773 2.143662 3.433819 10 H 3.941737 3.457597 2.147203 1.089112 2.176241 11 H 3.453891 3.945851 3.403688 2.176553 1.089037 12 H 2.177067 3.473863 3.914016 3.434354 2.144863 13 H 2.198554 2.869679 4.286401 4.970266 4.622291 14 H 2.898825 2.210035 3.444153 4.640048 4.998732 15 S 2.760198 2.781275 3.969869 4.812054 4.788164 16 O 3.774773 3.761519 5.069223 6.043123 6.041992 17 O 3.460508 3.528148 4.366864 4.988331 4.923256 18 H 2.139547 3.433967 4.606991 4.846222 4.045346 19 H 3.442649 2.133367 2.667810 4.019460 4.827024 6 7 8 9 10 6 C 0.000000 7 C 2.465138 0.000000 8 C 3.764141 2.871230 0.000000 9 H 3.914050 4.635082 2.665565 0.000000 10 H 3.403928 5.320031 4.598394 2.495307 0.000000 11 H 2.148003 4.609187 5.316010 4.310717 2.469219 12 H 1.089825 2.677974 4.638630 5.003683 4.311525 13 H 3.434848 1.087438 2.826459 5.011352 6.051502 14 H 4.317031 2.820772 1.085170 3.667361 5.573074 15 S 3.916343 2.327289 2.380915 4.483326 5.794616 16 O 5.068488 2.977124 2.960280 5.463787 7.040433 17 O 4.226054 3.267294 3.397454 4.869109 5.857841 18 H 2.690263 1.085699 3.923212 5.552745 5.909684 19 H 4.598994 3.931778 1.087347 2.431973 4.732650 11 12 13 14 15 11 H 0.000000 12 H 2.496975 0.000000 13 H 5.558071 3.669916 0.000000 14 H 6.082502 5.044989 2.367604 0.000000 15 S 5.757840 4.394324 2.485821 2.454375 0.000000 16 O 7.036763 5.458992 2.588294 2.489143 1.433999 17 O 5.758149 4.636456 3.724364 3.747711 1.424642 18 H 4.763256 2.458084 1.798055 3.856668 2.907663 19 H 5.886957 5.546532 3.877103 1.790525 3.012927 16 17 18 19 16 O 0.000000 17 O 2.537460 0.000000 18 H 3.501103 3.557448 0.000000 19 H 3.508585 3.795947 4.961353 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.671895 0.672057 -0.636335 2 6 0 -0.687819 -0.786114 -0.519754 3 6 0 -1.865777 -1.406460 0.056758 4 6 0 -2.937526 -0.662569 0.471566 5 6 0 -2.907309 0.772185 0.380478 6 6 0 -1.809412 1.410967 -0.132271 7 6 0 0.480661 1.321775 -1.040300 8 6 0 0.438330 -1.537540 -0.782440 9 1 0 -1.875774 -2.493590 0.131962 10 1 0 -3.828824 -1.134182 0.883071 11 1 0 -3.773497 1.329887 0.733588 12 1 0 -1.771133 2.498381 -0.193797 13 1 0 1.143290 0.988845 -1.835663 14 1 0 1.175259 -1.362383 -1.559518 15 16 0 1.822958 0.030276 0.354886 16 8 0 3.013151 -0.119836 -0.430774 17 8 0 1.791511 0.264976 1.759711 18 1 0 0.598113 2.382020 -0.838243 19 1 0 0.492425 -2.560313 -0.417292 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0063536 0.6816122 0.6329399 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 336.2090263003 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\ksg115\Desktop\Y3 Comp Lab\Exercise 3\chelotropic\chelo opt pm6 TS berny.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999406 -0.031759 0.008830 -0.010028 Ang= -3.95 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.677790675991E-02 A.U. after 18 cycles NFock= 17 Conv=0.38D-08 -V/T= 1.0002 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 0.005434370 -0.006891725 -0.003850389 2 6 0.001418651 0.005458893 -0.004562723 3 6 -0.011815457 0.005660263 0.005586425 4 6 0.010378141 -0.008601913 -0.003348538 5 6 0.010928427 0.008399607 -0.003556775 6 6 -0.012660876 -0.004802575 0.005520855 7 6 -0.000622404 -0.002999327 0.006393100 8 6 -0.000525168 0.002621375 0.006121905 9 1 -0.000281706 0.000230274 -0.000031351 10 1 0.000217093 -0.000187560 -0.000238951 11 1 0.000250574 0.000192086 -0.000210368 12 1 -0.000367192 -0.000181875 -0.000138607 13 1 -0.001390242 -0.001895806 0.000994828 14 1 -0.002288266 0.002077449 -0.000881051 15 16 0.005278442 -0.000079760 -0.006614383 16 8 -0.000726562 0.000548726 0.001133458 17 8 -0.005000226 -0.000311687 -0.000289132 18 1 0.000586226 0.000482831 -0.001308472 19 1 0.001186173 0.000280722 -0.000719831 ------------------------------------------------------------------- Cartesian Forces: Max 0.012660876 RMS 0.004534973 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013233510 RMS 0.002170268 Search for a saddle point. Step number 11 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 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06697 -0.00095 0.00435 0.00864 0.01112 Eigenvalues --- 0.01142 0.01247 0.01597 0.01734 0.02203 Eigenvalues --- 0.02314 0.02647 0.02715 0.02794 0.02962 Eigenvalues --- 0.03384 0.03437 0.03557 0.04202 0.04430 Eigenvalues --- 0.04847 0.05058 0.05197 0.06240 0.09728 Eigenvalues --- 0.10246 0.10509 0.10906 0.11340 0.11551 Eigenvalues --- 0.14998 0.15304 0.16188 0.25691 0.25729 Eigenvalues --- 0.25924 0.26164 0.26929 0.27020 0.27265 Eigenvalues --- 0.27977 0.28125 0.37474 0.39821 0.46605 Eigenvalues --- 0.50020 0.51288 0.52070 0.53577 0.54168 Eigenvalues --- 0.69262 Eigenvectors required to have negative eigenvalues: R17 R14 D22 D19 A31 1 -0.62972 -0.56035 -0.21445 -0.20590 0.17931 D12 D9 A28 A22 D13 1 0.16039 0.15137 0.14246 0.09288 0.08159 RFO step: Lambda0=8.047110826D-05 Lambda=-7.16477864D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.794 Iteration 1 RMS(Cart)= 0.10675258 RMS(Int)= 0.01002022 Iteration 2 RMS(Cart)= 0.01022894 RMS(Int)= 0.00153245 Iteration 3 RMS(Cart)= 0.00011916 RMS(Int)= 0.00152777 Iteration 4 RMS(Cart)= 0.00000035 RMS(Int)= 0.00152777 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76450 -0.00686 0.00000 -0.04135 -0.04245 2.72205 R2 2.73457 0.00263 0.00000 0.03447 0.03437 2.76893 R3 2.61419 -0.00323 0.00000 -0.01072 -0.01017 2.60401 R4 2.74159 0.00202 0.00000 0.02700 0.02672 2.76831 R5 2.60608 -0.00214 0.00000 -0.00408 -0.00534 2.60074 R6 2.58698 -0.01289 0.00000 -0.05450 -0.05439 2.53260 R7 2.05937 -0.00023 0.00000 -0.00013 -0.00013 2.05924 R8 2.71735 0.00247 0.00000 0.03361 0.03402 2.75137 R9 2.05812 -0.00017 0.00000 0.00158 0.00158 2.05970 R10 2.58853 -0.01323 0.00000 -0.05548 -0.05518 2.53335 R11 2.05798 -0.00017 0.00000 0.00173 0.00173 2.05971 R12 2.05947 -0.00019 0.00000 0.00014 0.00014 2.05961 R13 2.05496 -0.00112 0.00000 -0.00336 -0.00336 2.05161 R14 4.39794 -0.00443 0.00000 0.06631 0.06595 4.46389 R15 2.05167 0.00019 0.00000 -0.00543 -0.00543 2.04624 R16 2.05067 -0.00066 0.00000 0.00562 0.00562 2.05630 R17 4.49928 -0.00310 0.00000 -0.10328 -0.10207 4.39720 R18 2.05479 -0.00043 0.00000 -0.00625 -0.00625 2.04854 R19 2.70987 -0.00123 0.00000 -0.00778 -0.00778 2.70209 R20 2.69218 0.00014 0.00000 0.00053 0.00053 2.69271 A1 2.06310 -0.00082 0.00000 -0.00243 -0.00286 2.06024 A2 2.09495 0.00121 0.00000 -0.00631 -0.00794 2.08701 A3 2.11393 -0.00047 0.00000 0.00528 0.00714 2.12107 A4 2.05637 -0.00043 0.00000 0.00786 0.00879 2.06516 A5 2.11653 -0.00088 0.00000 -0.03361 -0.03672 2.07981 A6 2.10103 0.00123 0.00000 0.02340 0.02541 2.12644 A7 2.12201 -0.00010 0.00000 -0.00854 -0.00920 2.11280 A8 2.05040 0.00031 0.00000 -0.00827 -0.00794 2.04246 A9 2.11062 -0.00021 0.00000 0.01680 0.01714 2.12776 A10 2.10196 0.00066 0.00000 0.00421 0.00419 2.10615 A11 2.11750 -0.00063 0.00000 0.00956 0.00957 2.12707 A12 2.06371 -0.00003 0.00000 -0.01376 -0.01375 2.04995 A13 2.10116 0.00070 0.00000 0.00554 0.00572 2.10688 A14 2.06430 -0.00003 0.00000 -0.01454 -0.01464 2.04966 A15 2.11771 -0.00068 0.00000 0.00900 0.00891 2.12662 A16 2.12036 -0.00001 0.00000 -0.00557 -0.00592 2.11444 A17 2.05129 0.00030 0.00000 -0.00967 -0.00950 2.04179 A18 2.11132 -0.00029 0.00000 0.01538 0.01554 2.12686 A19 2.18642 -0.00085 0.00000 -0.03466 -0.03580 2.15063 A20 1.61565 0.00120 0.00000 -0.03984 -0.03965 1.57599 A21 2.08798 0.00016 0.00000 0.03564 0.03554 2.12353 A22 1.48782 -0.00115 0.00000 -0.02028 -0.02224 1.46558 A23 1.94893 0.00054 0.00000 0.01473 0.01492 1.96385 A24 1.94761 0.00006 0.00000 0.01083 0.01170 1.95931 A25 2.21805 -0.00135 0.00000 -0.05687 -0.05841 2.15964 A26 1.59591 0.00127 0.00000 -0.00733 -0.00871 1.58720 A27 2.08194 0.00045 0.00000 0.03484 0.03568 2.11762 A28 1.41097 -0.00041 0.00000 0.06014 0.06367 1.47463 A29 1.93747 0.00067 0.00000 0.01287 0.01346 1.95093 A30 2.01533 -0.00074 0.00000 -0.04506 -0.04511 1.97023 A31 1.31154 -0.00120 0.00000 -0.03247 -0.03638 1.27516 A32 1.78068 0.00062 0.00000 0.07410 0.07514 1.85582 A33 2.07944 -0.00084 0.00000 -0.05324 -0.06204 2.01740 A34 1.72342 0.00158 0.00000 0.11794 0.11844 1.84186 A35 2.17327 -0.00207 0.00000 -0.12712 -0.13053 2.04274 A36 2.18441 0.00118 0.00000 0.02056 0.02420 2.20861 D1 0.03407 -0.00038 0.00000 -0.02877 -0.02810 0.00597 D2 -2.96223 0.00012 0.00000 -0.01258 -0.01218 -2.97441 D3 3.01720 -0.00094 0.00000 -0.05257 -0.05115 2.96605 D4 0.02090 -0.00044 0.00000 -0.03638 -0.03523 -0.01432 D5 -0.05721 0.00014 0.00000 0.02603 0.02547 -0.03174 D6 3.10601 0.00014 0.00000 0.01799 0.01788 3.12389 D7 -3.03854 0.00054 0.00000 0.05121 0.05045 -2.98809 D8 0.12468 0.00054 0.00000 0.04317 0.04285 0.16754 D9 0.72453 -0.00004 0.00000 -0.07037 -0.06969 0.65485 D10 -0.77634 0.00052 0.00000 -0.01757 -0.01717 -0.79351 D11 -2.81310 -0.00040 0.00000 -0.01626 -0.01607 -2.82917 D12 -2.58022 -0.00064 0.00000 -0.09563 -0.09455 -2.67476 D13 2.20210 -0.00008 0.00000 -0.04282 -0.04203 2.16007 D14 0.16533 -0.00100 0.00000 -0.04152 -0.04093 0.12440 D15 0.00901 0.00037 0.00000 0.01516 0.01485 0.02386 D16 3.13136 0.00019 0.00000 0.01529 0.01537 -3.13645 D17 3.00666 -0.00031 0.00000 -0.00583 -0.00695 2.99971 D18 -0.15418 -0.00049 0.00000 -0.00570 -0.00643 -0.16061 D19 -0.66084 -0.00090 0.00000 0.02075 0.02207 -0.63877 D20 0.72839 -0.00029 0.00000 0.09729 0.09893 0.82732 D21 2.83124 -0.00018 0.00000 0.05078 0.05089 2.88212 D22 2.62974 -0.00024 0.00000 0.03880 0.04018 2.66992 D23 -2.26422 0.00036 0.00000 0.11534 0.11705 -2.14717 D24 -0.16137 0.00048 0.00000 0.06883 0.06901 -0.09237 D25 -0.03137 -0.00018 0.00000 0.00250 0.00248 -0.02890 D26 3.11721 -0.00024 0.00000 0.00094 0.00116 3.11837 D27 3.13012 -0.00001 0.00000 0.00265 0.00222 3.13234 D28 -0.00448 -0.00006 0.00000 0.00109 0.00090 -0.00357 D29 0.00889 -0.00008 0.00000 -0.00655 -0.00620 0.00269 D30 -3.12675 -0.00005 0.00000 -0.00528 -0.00510 -3.13185 D31 -3.13949 -0.00003 0.00000 -0.00495 -0.00485 3.13885 D32 0.00806 0.00000 0.00000 -0.00367 -0.00375 0.00431 D33 0.03629 0.00011 0.00000 -0.00823 -0.00818 0.02811 D34 -3.12767 0.00012 0.00000 -0.00024 -0.00054 -3.12821 D35 -3.11145 0.00008 0.00000 -0.00963 -0.00941 -3.12085 D36 0.00778 0.00008 0.00000 -0.00164 -0.00176 0.00601 D37 0.84236 -0.00142 0.00000 0.05628 0.05761 0.89998 D38 2.51767 -0.00013 0.00000 0.15610 0.15694 2.67461 D39 -1.27923 0.00157 0.00000 0.21950 0.21746 -1.06177 D40 -1.34265 -0.00048 0.00000 0.08819 0.08900 -1.25364 D41 0.33266 0.00080 0.00000 0.18801 0.18833 0.52099 D42 2.81894 0.00250 0.00000 0.25141 0.24885 3.06779 D43 2.99557 -0.00062 0.00000 0.07956 0.08101 3.07658 D44 -1.61231 0.00067 0.00000 0.17938 0.18034 -1.43197 D45 0.87398 0.00237 0.00000 0.24278 0.24085 1.11483 D46 -0.82914 0.00081 0.00000 -0.07759 -0.07893 -0.90807 D47 -2.57817 0.00067 0.00000 -0.12263 -0.12295 -2.70112 D48 1.18513 -0.00104 0.00000 -0.16706 -0.16328 1.02185 D49 1.39384 -0.00076 0.00000 -0.13958 -0.14098 1.25286 D50 -0.35519 -0.00090 0.00000 -0.18462 -0.18501 -0.54020 D51 -2.87508 -0.00261 0.00000 -0.22906 -0.22534 -3.10041 D52 -2.98707 -0.00020 0.00000 -0.09807 -0.10002 -3.08708 D53 1.54709 -0.00033 0.00000 -0.14311 -0.14404 1.40305 D54 -0.97279 -0.00205 0.00000 -0.18754 -0.18437 -1.15716 Item Value Threshold Converged? Maximum Force 0.013234 0.000450 NO RMS Force 0.002170 0.000300 NO Maximum Displacement 0.682504 0.001800 NO RMS Displacement 0.112159 0.001200 NO Predicted change in Energy=-5.747593D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.795923 0.709788 -0.463680 2 6 0 -0.803305 -0.729579 -0.408436 3 6 0 -1.991502 -1.398522 0.127026 4 6 0 -3.058184 -0.694712 0.530705 5 6 0 -3.050216 0.760371 0.480717 6 6 0 -1.977349 1.424074 0.027239 7 6 0 0.374258 1.372961 -0.763212 8 6 0 0.359167 -1.416889 -0.673643 9 1 0 -1.972398 -2.487444 0.163635 10 1 0 -3.957146 -1.179520 0.911244 11 1 0 -3.942245 1.279799 0.830681 12 1 0 -1.946521 2.513006 -0.006821 13 1 0 1.095897 1.008317 -1.487736 14 1 0 1.085545 -1.109262 -1.423178 15 16 0 1.558174 -0.011214 0.740897 16 8 0 2.907626 -0.054724 0.270100 17 8 0 1.135446 0.053922 2.100111 18 1 0 0.504259 2.424881 -0.541693 19 1 0 0.465763 -2.464552 -0.416388 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.440446 0.000000 3 C 2.494657 1.464928 0.000000 4 C 2.842402 2.442883 1.340193 0.000000 5 C 2.444644 2.838865 2.430389 1.455962 0.000000 6 C 1.465256 2.491267 2.824395 2.431241 1.340593 7 C 1.377983 2.435815 3.751061 4.210836 3.694543 8 C 2.429213 1.376253 2.483355 3.694629 4.206769 9 H 3.464089 2.187266 1.089705 2.127807 3.436646 10 H 3.931060 3.448292 2.127608 1.089946 2.184274 11 H 3.449584 3.927589 3.387319 2.184088 1.089952 12 H 2.187280 3.461589 3.914076 3.437177 2.127809 13 H 2.171817 2.791441 4.234662 4.922479 4.596361 14 H 2.787382 2.177525 3.457604 4.600000 4.921876 15 S 2.740916 2.722792 3.860266 4.671414 4.679775 16 O 3.852166 3.832343 5.082098 6.005696 6.017028 17 O 3.276182 3.265798 3.972462 4.539826 4.543267 18 H 2.153626 3.417324 4.614587 4.855193 4.055886 19 H 3.416215 2.149588 2.733106 4.055554 4.854589 6 7 8 9 10 6 C 0.000000 7 C 2.481427 0.000000 8 C 3.744545 2.791328 0.000000 9 H 3.913899 4.611785 2.698762 0.000000 10 H 3.388180 5.299058 4.604212 2.491749 0.000000 11 H 2.127711 4.602322 5.295023 4.303181 2.460683 12 H 1.089901 2.694038 4.604881 5.003422 4.303511 13 H 3.451499 1.085663 2.662169 4.935768 6.006245 14 H 4.231173 2.665129 1.088147 3.710576 5.557266 15 S 3.881917 2.362189 2.326900 4.350849 5.640276 16 O 5.109678 3.086093 3.039867 5.453815 6.985795 17 O 3.982914 3.243129 3.234132 4.457261 5.373014 18 H 2.735631 1.082824 3.846773 5.546373 5.916660 19 H 4.613785 3.854240 1.084039 2.506307 4.793333 11 12 13 14 15 11 H 0.000000 12 H 2.491009 0.000000 13 H 5.552624 3.703175 0.000000 14 H 6.005512 4.931563 2.118588 0.000000 15 S 5.650609 4.383338 2.493982 2.472308 0.000000 16 O 7.001139 5.498424 2.739052 2.701707 1.429883 17 O 5.375609 4.470434 3.712827 3.710667 1.424923 18 H 4.792288 2.510015 1.803243 3.688506 2.947936 19 H 5.916577 5.546436 3.688588 1.798491 2.924302 16 17 18 19 16 O 0.000000 17 O 2.549778 0.000000 18 H 3.547340 3.605408 0.000000 19 H 3.498748 3.622700 4.891190 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.656720 0.729791 -0.642048 2 6 0 -0.643561 -0.710589 -0.646125 3 6 0 -1.785463 -1.417776 -0.061352 4 6 0 -2.830985 -0.746384 0.440876 5 6 0 -2.843394 0.709491 0.450805 6 6 0 -1.811023 1.406455 -0.044815 7 6 0 0.483021 1.421383 -0.990657 8 6 0 0.506580 -1.369731 -1.015963 9 1 0 -1.751221 -2.506898 -0.071240 10 1 0 -3.696812 -1.259150 0.859680 11 1 0 -3.716093 1.201371 0.880279 12 1 0 -1.795277 2.496203 -0.035692 13 1 0 1.158912 1.096880 -1.775854 14 1 0 1.177665 -1.021503 -1.798551 15 16 0 1.780795 -0.005442 0.373121 16 8 0 3.096234 -0.010343 -0.187381 17 8 0 1.448993 -0.001603 1.758869 18 1 0 0.615203 2.465217 -0.734835 19 1 0 0.642356 -2.425321 -0.809961 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0047154 0.7068558 0.6628535 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 338.3410147365 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\ksg115\Desktop\Y3 Comp Lab\Exercise 3\chelotropic\chelo opt pm6 TS berny.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998449 -0.053500 0.013963 -0.006510 Ang= -6.38 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.510610011111E-02 A.U. after 18 cycles NFock= 17 Conv=0.76D-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 -0.005009409 0.013313696 0.001333820 2 6 -0.006902625 -0.011098353 -0.001103354 3 6 0.017292673 -0.006682839 -0.006834852 4 6 -0.013837081 0.011741062 0.005203063 5 6 -0.013504867 -0.010880822 0.005901771 6 6 0.016709529 0.006130141 -0.006786253 7 6 0.001683858 -0.001606818 0.004818009 8 6 0.003216127 -0.002157972 0.003435425 9 1 0.000444328 -0.000309960 -0.000125795 10 1 -0.000405583 0.000256814 0.000197110 11 1 -0.000435533 -0.000230156 0.000127909 12 1 0.000334604 0.000241522 -0.000323902 13 1 0.000734799 0.001042116 -0.000473556 14 1 -0.000397714 -0.000832643 -0.000368472 15 16 0.004804877 0.001113643 -0.003882571 16 8 -0.001569023 0.000053040 0.000056949 17 8 -0.002317102 -0.000334618 -0.000222588 18 1 -0.000755524 0.000318509 -0.001027735 19 1 -0.000086334 -0.000076362 0.000075022 ------------------------------------------------------------------- Cartesian Forces: Max 0.017292673 RMS 0.005818816 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017684660 RMS 0.002755297 Search for a saddle point. Step number 12 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 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06661 0.00217 0.00474 0.00908 0.01121 Eigenvalues --- 0.01157 0.01249 0.01593 0.01729 0.02200 Eigenvalues --- 0.02313 0.02647 0.02712 0.02792 0.02960 Eigenvalues --- 0.03332 0.03409 0.03560 0.04197 0.04434 Eigenvalues --- 0.04880 0.05046 0.05198 0.06239 0.09744 Eigenvalues --- 0.10107 0.10605 0.10906 0.11360 0.11523 Eigenvalues --- 0.14977 0.15309 0.16101 0.25692 0.25743 Eigenvalues --- 0.26140 0.26162 0.26982 0.27005 0.27537 Eigenvalues --- 0.28125 0.28504 0.37133 0.39859 0.46520 Eigenvalues --- 0.50021 0.51288 0.51987 0.53568 0.54167 Eigenvalues --- 0.69831 Eigenvectors required to have negative eigenvalues: R17 R14 D22 D19 A31 1 0.63727 0.55457 0.21194 0.20597 -0.17487 D12 D9 A28 A22 D13 1 -0.15601 -0.14941 -0.14757 -0.08779 -0.08326 RFO step: Lambda0=1.848236000D-04 Lambda=-4.01538271D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04041540 RMS(Int)= 0.00168199 Iteration 2 RMS(Cart)= 0.00155037 RMS(Int)= 0.00060419 Iteration 3 RMS(Cart)= 0.00000229 RMS(Int)= 0.00060419 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00060419 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72205 0.01078 0.00000 0.06079 0.06064 2.78269 R2 2.76893 -0.00372 0.00000 -0.03474 -0.03472 2.73421 R3 2.60401 0.00105 0.00000 -0.00683 -0.00650 2.59751 R4 2.76831 -0.00412 0.00000 -0.03614 -0.03615 2.73216 R5 2.60074 0.00328 0.00000 0.00140 0.00091 2.60165 R6 2.53260 0.01768 0.00000 0.05218 0.05216 2.58475 R7 2.05924 0.00031 0.00000 -0.00042 -0.00042 2.05883 R8 2.75137 -0.00320 0.00000 -0.03349 -0.03350 2.71787 R9 2.05970 0.00029 0.00000 -0.00127 -0.00127 2.05843 R10 2.53335 0.01701 0.00000 0.05029 0.05030 2.58366 R11 2.05971 0.00029 0.00000 -0.00112 -0.00112 2.05860 R12 2.05961 0.00026 0.00000 -0.00075 -0.00075 2.05887 R13 2.05161 0.00045 0.00000 0.00569 0.00569 2.05730 R14 4.46389 -0.00096 0.00000 -0.06515 -0.06518 4.39871 R15 2.04624 0.00001 0.00000 0.00183 0.00183 2.04807 R16 2.05630 -0.00025 0.00000 -0.00097 -0.00097 2.05533 R17 4.39720 0.00023 0.00000 0.13272 0.13294 4.53014 R18 2.04854 0.00008 0.00000 -0.00337 -0.00337 2.04516 R19 2.70209 -0.00150 0.00000 -0.00823 -0.00823 2.69385 R20 2.69271 0.00046 0.00000 -0.00029 -0.00029 2.69243 A1 2.06024 0.00099 0.00000 -0.00152 -0.00170 2.05854 A2 2.08701 -0.00079 0.00000 -0.00703 -0.00667 2.08034 A3 2.12107 -0.00029 0.00000 0.00672 0.00652 2.12759 A4 2.06516 0.00050 0.00000 -0.00523 -0.00521 2.05995 A5 2.07981 -0.00042 0.00000 -0.00716 -0.00788 2.07193 A6 2.12644 -0.00022 0.00000 0.00567 0.00544 2.13188 A7 2.11280 0.00017 0.00000 0.00586 0.00585 2.11866 A8 2.04246 -0.00056 0.00000 0.00772 0.00772 2.05018 A9 2.12776 0.00039 0.00000 -0.01362 -0.01362 2.11414 A10 2.10615 -0.00082 0.00000 -0.00164 -0.00165 2.10449 A11 2.12707 0.00085 0.00000 -0.00998 -0.00998 2.11710 A12 2.04995 -0.00003 0.00000 0.01161 0.01162 2.06157 A13 2.10688 -0.00092 0.00000 -0.00207 -0.00206 2.10483 A14 2.04966 0.00003 0.00000 0.01171 0.01170 2.06135 A15 2.12662 0.00089 0.00000 -0.00964 -0.00965 2.11697 A16 2.11444 0.00007 0.00000 0.00458 0.00462 2.11906 A17 2.04179 -0.00048 0.00000 0.00896 0.00895 2.05074 A18 2.12686 0.00040 0.00000 -0.01357 -0.01359 2.11327 A19 2.15063 0.00084 0.00000 -0.00477 -0.00450 2.14613 A20 1.57599 0.00097 0.00000 0.03771 0.03780 1.61380 A21 2.12353 -0.00095 0.00000 0.00350 0.00176 2.12528 A22 1.46558 -0.00099 0.00000 -0.02472 -0.02451 1.44108 A23 1.96385 -0.00024 0.00000 -0.01392 -0.01375 1.95010 A24 1.95931 0.00131 0.00000 0.02925 0.02849 1.98780 A25 2.15964 -0.00013 0.00000 -0.01604 -0.01630 2.14333 A26 1.58720 0.00016 0.00000 0.00414 0.00448 1.59168 A27 2.11762 -0.00001 0.00000 0.01727 0.01745 2.13507 A28 1.47463 -0.00073 0.00000 -0.01981 -0.01964 1.45500 A29 1.95093 -0.00005 0.00000 0.00144 0.00142 1.95235 A30 1.97023 0.00105 0.00000 0.00175 0.00101 1.97124 A31 1.27516 0.00298 0.00000 -0.00363 -0.00456 1.27060 A32 1.85582 0.00016 0.00000 0.04189 0.04141 1.89723 A33 2.01740 -0.00215 0.00000 -0.06056 -0.06344 1.95396 A34 1.84186 0.00001 0.00000 0.08000 0.07937 1.92123 A35 2.04274 -0.00222 0.00000 -0.09778 -0.09925 1.94350 A36 2.20861 0.00168 0.00000 0.02947 0.03151 2.24013 D1 0.00597 -0.00021 0.00000 -0.01813 -0.01802 -0.01205 D2 -2.97441 0.00076 0.00000 0.02700 0.02666 -2.94775 D3 2.96605 -0.00077 0.00000 -0.02848 -0.02816 2.93789 D4 -0.01432 0.00021 0.00000 0.01665 0.01652 0.00219 D5 -0.03174 -0.00006 0.00000 0.01092 0.01085 -0.02089 D6 3.12389 -0.00005 0.00000 0.01310 0.01309 3.13698 D7 -2.98809 0.00055 0.00000 0.02301 0.02276 -2.96533 D8 0.16754 0.00056 0.00000 0.02519 0.02500 0.19253 D9 0.65485 0.00109 0.00000 -0.02829 -0.02843 0.62642 D10 -0.79351 0.00170 0.00000 -0.02390 -0.02411 -0.81762 D11 -2.82917 -0.00027 0.00000 -0.08671 -0.08687 -2.91604 D12 -2.67476 0.00065 0.00000 -0.03996 -0.03994 -2.71471 D13 2.16007 0.00126 0.00000 -0.03557 -0.03562 2.12444 D14 0.12440 -0.00071 0.00000 -0.09838 -0.09839 0.02602 D15 0.02386 0.00036 0.00000 0.01558 0.01543 0.03929 D16 -3.13645 0.00039 0.00000 0.01309 0.01297 -3.12348 D17 2.99971 -0.00066 0.00000 -0.03210 -0.03221 2.96750 D18 -0.16061 -0.00063 0.00000 -0.03459 -0.03467 -0.19527 D19 -0.63877 -0.00155 0.00000 -0.02405 -0.02389 -0.66266 D20 0.82732 -0.00231 0.00000 -0.04426 -0.04353 0.78379 D21 2.88212 -0.00093 0.00000 -0.03340 -0.03296 2.84916 D22 2.66992 -0.00061 0.00000 0.02383 0.02381 2.69373 D23 -2.14717 -0.00137 0.00000 0.00362 0.00416 -2.14301 D24 -0.09237 0.00001 0.00000 0.01448 0.01473 -0.07763 D25 -0.02890 -0.00020 0.00000 -0.00485 -0.00489 -0.03378 D26 3.11837 -0.00008 0.00000 -0.00293 -0.00295 3.11542 D27 3.13234 -0.00021 0.00000 -0.00248 -0.00258 3.12976 D28 -0.00357 -0.00009 0.00000 -0.00056 -0.00065 -0.00422 D29 0.00269 -0.00007 0.00000 -0.00310 -0.00312 -0.00043 D30 -3.13185 0.00005 0.00000 -0.00177 -0.00181 -3.13366 D31 3.13885 -0.00019 0.00000 -0.00501 -0.00506 3.13380 D32 0.00431 -0.00006 0.00000 -0.00368 -0.00375 0.00056 D33 0.02811 0.00018 0.00000 -0.00009 -0.00017 0.02794 D34 -3.12821 0.00017 0.00000 -0.00218 -0.00230 -3.13051 D35 -3.12085 0.00005 0.00000 -0.00139 -0.00143 -3.12228 D36 0.00601 0.00003 0.00000 -0.00348 -0.00356 0.00246 D37 0.89998 -0.00024 0.00000 -0.00536 -0.00488 0.89510 D38 2.67461 0.00044 0.00000 0.06902 0.06947 2.74409 D39 -1.06177 0.00079 0.00000 0.09725 0.09582 -0.96596 D40 -1.25364 -0.00103 0.00000 0.00252 0.00320 -1.25044 D41 0.52099 -0.00035 0.00000 0.07690 0.07756 0.59855 D42 3.06779 0.00000 0.00000 0.10513 0.10390 -3.11150 D43 3.07658 -0.00044 0.00000 0.02595 0.02713 3.10372 D44 -1.43197 0.00024 0.00000 0.10034 0.10149 -1.33048 D45 1.11483 0.00059 0.00000 0.12856 0.12783 1.24266 D46 -0.90807 0.00095 0.00000 0.01247 0.01247 -0.89559 D47 -2.70112 0.00013 0.00000 -0.01150 -0.01202 -2.71314 D48 1.02185 0.00010 0.00000 -0.04448 -0.04281 0.97904 D49 1.25286 0.00083 0.00000 -0.00321 -0.00352 1.24934 D50 -0.54020 0.00001 0.00000 -0.02718 -0.02801 -0.56821 D51 -3.10041 -0.00002 0.00000 -0.06016 -0.05880 3.12397 D52 -3.08708 0.00054 0.00000 -0.00977 -0.01002 -3.09710 D53 1.40305 -0.00027 0.00000 -0.03374 -0.03451 1.36854 D54 -1.15716 -0.00030 0.00000 -0.06672 -0.06530 -1.22246 Item Value Threshold Converged? Maximum Force 0.017685 0.000450 NO RMS Force 0.002755 0.000300 NO Maximum Displacement 0.193471 0.001800 NO RMS Displacement 0.040458 0.001200 NO Predicted change in Energy=-2.242504D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.795403 0.713631 -0.469219 2 6 0 -0.820567 -0.758375 -0.438780 3 6 0 -1.991573 -1.406643 0.107872 4 6 0 -3.068165 -0.683859 0.543059 5 6 0 -3.047451 0.753755 0.506227 6 6 0 -1.951297 1.422139 0.036144 7 6 0 0.384966 1.358301 -0.752948 8 6 0 0.344961 -1.445225 -0.694091 9 1 0 -1.993280 -2.495594 0.141891 10 1 0 -3.959303 -1.174655 0.932306 11 1 0 -3.923765 1.289135 0.869754 12 1 0 -1.923107 2.511061 0.014243 13 1 0 1.113602 0.973960 -1.464695 14 1 0 1.066579 -1.123889 -1.441725 15 16 0 1.585122 0.028322 0.733305 16 8 0 2.958250 0.039626 0.350535 17 8 0 1.033065 0.065126 2.046261 18 1 0 0.508063 2.422321 -0.587679 19 1 0 0.470649 -2.488438 -0.434894 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.472536 0.000000 3 C 2.501883 1.445799 0.000000 4 C 2.853617 2.453825 1.367792 0.000000 5 C 2.454552 2.852821 2.437393 1.438234 0.000000 6 C 1.446881 2.501749 2.829978 2.437126 1.367212 7 C 1.374545 2.456080 3.746180 4.215942 3.705737 8 C 2.451868 1.376736 2.470632 3.709399 4.217195 9 H 3.479582 2.174940 1.089483 2.144457 3.435445 10 H 3.942101 3.450338 2.146037 1.089276 2.175266 11 H 3.451188 3.941370 3.403094 2.175198 1.089362 12 H 2.176282 3.479947 3.919420 3.434867 2.143436 13 H 2.168651 2.791863 4.216913 4.926116 4.609489 14 H 2.790918 2.168136 3.439984 4.607504 4.923952 15 S 2.753654 2.789267 3.904233 4.711313 4.694523 16 O 3.900793 3.941989 5.162492 6.072740 6.050013 17 O 3.176711 3.207731 3.882253 4.431781 4.415488 18 H 2.152366 3.450254 4.625250 4.869941 4.077061 19 H 3.443445 2.158790 2.743613 4.090978 4.875915 6 7 8 9 10 6 C 0.000000 7 C 2.466753 0.000000 8 C 3.745373 2.804430 0.000000 9 H 3.919385 4.616200 2.696203 0.000000 10 H 3.402725 5.303643 4.609237 2.496975 0.000000 11 H 2.145513 4.604683 5.305125 4.310537 2.464840 12 H 1.089506 2.691587 4.614983 5.008773 4.309690 13 H 3.441946 1.088675 2.652753 4.926626 6.008039 14 H 4.215914 2.664634 1.087633 3.708389 5.558605 15 S 3.864585 2.327696 2.397248 4.418696 5.676919 16 O 5.110170 3.094894 3.182028 5.566733 7.047374 17 O 3.845579 3.150858 3.203775 4.398031 5.263240 18 H 2.727265 1.083792 3.872446 5.565508 5.933461 19 H 4.623885 3.860816 1.082254 2.530549 4.818687 11 12 13 14 15 11 H 0.000000 12 H 2.495522 0.000000 13 H 5.560940 3.711003 0.000000 14 H 6.005759 4.926553 2.098502 0.000000 15 S 5.652972 4.357604 2.438805 2.515399 0.000000 16 O 7.013771 5.481672 2.751502 2.853837 1.425525 17 O 5.239516 4.341734 3.627573 3.685231 1.424772 18 H 4.800971 2.506148 1.798217 3.690114 2.938756 19 H 5.939953 5.561185 3.669071 1.797452 2.990120 16 17 18 19 16 O 0.000000 17 O 2.565633 0.000000 18 H 3.544135 3.573463 0.000000 19 H 3.632653 3.604599 4.913278 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.642056 0.705809 -0.680528 2 6 0 -0.674606 -0.765951 -0.645550 3 6 0 -1.812579 -1.405721 -0.024224 4 6 0 -2.854690 -0.675263 0.477065 5 6 0 -2.827207 0.762124 0.436059 6 6 0 -1.758935 1.422620 -0.104134 7 6 0 0.521960 1.342349 -1.040052 8 6 0 0.467928 -1.460760 -0.973055 9 1 0 -1.819053 -2.494581 0.012055 10 1 0 -3.722376 -1.159636 0.923188 11 1 0 -3.675200 1.303767 0.853481 12 1 0 -1.725263 2.511298 -0.130002 13 1 0 1.201393 0.952132 -1.795905 14 1 0 1.142568 -1.145328 -1.765715 15 16 0 1.805716 0.007039 0.369588 16 8 0 3.151764 0.008816 -0.099742 17 8 0 1.338524 0.049561 1.714913 18 1 0 0.662091 2.405816 -0.885114 19 1 0 0.603201 -2.504342 -0.720249 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0100359 0.7054435 0.6592433 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 338.0629431743 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\ksg115\Desktop\Y3 Comp Lab\Exercise 3\chelotropic\chelo opt pm6 TS berny.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999736 0.021934 0.003795 0.005761 Ang= 2.64 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.498817036322E-02 A.U. after 18 cycles NFock= 17 Conv=0.50D-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 0.000229424 -0.010057399 0.000024731 2 6 0.007438495 0.009071069 0.001562295 3 6 -0.013189064 0.003742348 0.004292477 4 6 0.009108585 -0.009707921 -0.003546950 5 6 0.008830700 0.008849930 -0.003813615 6 6 -0.012339888 -0.003237043 0.004176895 7 6 0.002672612 0.000092877 -0.002953021 8 6 0.000355671 0.002320614 -0.001447502 9 1 -0.000260886 -0.000004140 0.000150562 10 1 0.000258617 -0.000231121 -0.000013692 11 1 0.000223860 0.000206927 -0.000096811 12 1 -0.000206045 0.000006331 0.000109754 13 1 -0.000359337 0.001901841 -0.001386562 14 1 0.000532818 -0.000687511 0.001321264 15 16 -0.002649794 -0.001930941 -0.000274623 16 8 -0.000504519 -0.000133873 -0.000484207 17 8 0.000882602 0.000100178 0.000410536 18 1 0.000059396 -0.000510758 0.001476381 19 1 -0.001083248 0.000208592 0.000492089 ------------------------------------------------------------------- Cartesian Forces: Max 0.013189064 RMS 0.004264682 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011724292 RMS 0.001912220 Search for a saddle point. Step number 13 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 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06667 0.00121 0.00479 0.00929 0.01115 Eigenvalues --- 0.01167 0.01251 0.01613 0.01728 0.02204 Eigenvalues --- 0.02279 0.02648 0.02736 0.02853 0.02961 Eigenvalues --- 0.03362 0.03496 0.03548 0.04196 0.04560 Eigenvalues --- 0.04882 0.05120 0.05195 0.06256 0.09825 Eigenvalues --- 0.10300 0.10625 0.10905 0.11401 0.11515 Eigenvalues --- 0.14942 0.15323 0.15984 0.25696 0.25750 Eigenvalues --- 0.26152 0.26285 0.26983 0.27010 0.27653 Eigenvalues --- 0.28125 0.30391 0.37279 0.39891 0.46997 Eigenvalues --- 0.50021 0.51289 0.51968 0.53555 0.54161 Eigenvalues --- 0.70620 Eigenvectors required to have negative eigenvalues: R17 R14 D22 D19 A31 1 -0.63467 -0.55710 -0.21375 -0.20815 0.17457 D12 A28 D9 D13 D50 1 0.15395 0.14814 0.14729 0.08463 -0.08419 RFO step: Lambda0=2.028242458D-06 Lambda=-1.82573060D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03888501 RMS(Int)= 0.00106347 Iteration 2 RMS(Cart)= 0.00106899 RMS(Int)= 0.00019139 Iteration 3 RMS(Cart)= 0.00000044 RMS(Int)= 0.00019139 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78269 -0.00680 0.00000 -0.02342 -0.02349 2.75920 R2 2.73421 0.00390 0.00000 0.01588 0.01587 2.75008 R3 2.59751 0.00269 0.00000 0.00446 0.00442 2.60193 R4 2.73216 0.00456 0.00000 0.01823 0.01823 2.75040 R5 2.60165 -0.00150 0.00000 -0.00029 -0.00031 2.60135 R6 2.58475 -0.01172 0.00000 -0.02061 -0.02060 2.56415 R7 2.05883 0.00001 0.00000 0.00056 0.00056 2.05939 R8 2.71787 0.00399 0.00000 0.01432 0.01432 2.73219 R9 2.05843 -0.00011 0.00000 0.00041 0.00041 2.05884 R10 2.58366 -0.01101 0.00000 -0.01943 -0.01944 2.56422 R11 2.05860 -0.00011 0.00000 0.00031 0.00031 2.05891 R12 2.05887 0.00000 0.00000 0.00055 0.00055 2.05942 R13 2.05730 -0.00001 0.00000 -0.00403 -0.00403 2.05326 R14 4.39871 0.00041 0.00000 0.05690 0.05704 4.45575 R15 2.04807 -0.00027 0.00000 -0.00023 -0.00023 2.04784 R16 2.05533 -0.00076 0.00000 -0.00165 -0.00165 2.05368 R17 4.53014 -0.00286 0.00000 -0.04766 -0.04773 4.48241 R18 2.04516 -0.00021 0.00000 0.00229 0.00229 2.04746 R19 2.69385 -0.00036 0.00000 0.00279 0.00279 2.69664 R20 2.69243 0.00004 0.00000 -0.00035 -0.00035 2.69208 A1 2.05854 -0.00038 0.00000 0.00063 0.00070 2.05924 A2 2.08034 -0.00028 0.00000 0.00882 0.00872 2.08906 A3 2.12759 0.00072 0.00000 -0.00945 -0.00941 2.11818 A4 2.05995 -0.00063 0.00000 -0.00038 -0.00045 2.05950 A5 2.07193 0.00165 0.00000 0.01814 0.01800 2.08993 A6 2.13188 -0.00089 0.00000 -0.01342 -0.01344 2.11844 A7 2.11866 0.00007 0.00000 0.00022 0.00022 2.11888 A8 2.05018 0.00028 0.00000 -0.00481 -0.00481 2.04537 A9 2.11414 -0.00034 0.00000 0.00460 0.00460 2.11874 A10 2.10449 0.00053 0.00000 -0.00014 -0.00013 2.10436 A11 2.11710 -0.00059 0.00000 0.00501 0.00501 2.12211 A12 2.06157 0.00006 0.00000 -0.00487 -0.00487 2.05670 A13 2.10483 0.00050 0.00000 -0.00026 -0.00028 2.10455 A14 2.06135 0.00006 0.00000 -0.00472 -0.00471 2.05665 A15 2.11697 -0.00056 0.00000 0.00499 0.00499 2.12197 A16 2.11906 -0.00007 0.00000 -0.00001 -0.00005 2.11901 A17 2.05074 0.00028 0.00000 -0.00539 -0.00537 2.04536 A18 2.11327 -0.00021 0.00000 0.00537 0.00539 2.11866 A19 2.14613 0.00018 0.00000 0.01462 0.01460 2.16073 A20 1.61380 -0.00144 0.00000 -0.00740 -0.00759 1.60620 A21 2.12528 0.00042 0.00000 -0.00910 -0.00942 2.11587 A22 1.44108 0.00188 0.00000 0.01333 0.01357 1.45464 A23 1.95010 -0.00057 0.00000 0.00260 0.00265 1.95275 A24 1.98780 -0.00030 0.00000 -0.02176 -0.02211 1.96569 A25 2.14333 0.00064 0.00000 0.01382 0.01379 2.15712 A26 1.59168 -0.00050 0.00000 0.00617 0.00636 1.59804 A27 2.13507 -0.00046 0.00000 -0.01383 -0.01386 2.12121 A28 1.45500 0.00017 0.00000 -0.01512 -0.01520 1.43980 A29 1.95235 -0.00001 0.00000 0.00134 0.00140 1.95375 A30 1.97124 0.00008 0.00000 0.00856 0.00860 1.97984 A31 1.27060 -0.00044 0.00000 0.01006 0.00965 1.28025 A32 1.89723 -0.00003 0.00000 -0.02512 -0.02518 1.87205 A33 1.95396 0.00034 0.00000 0.02922 0.02825 1.98221 A34 1.92123 -0.00012 0.00000 -0.05280 -0.05286 1.86837 A35 1.94350 0.00040 0.00000 0.05802 0.05757 2.00106 A36 2.24013 -0.00023 0.00000 -0.01027 -0.00966 2.23046 D1 -0.01205 0.00042 0.00000 0.01135 0.01128 -0.00077 D2 -2.94775 -0.00015 0.00000 -0.00970 -0.01007 -2.95782 D3 2.93789 0.00083 0.00000 0.01028 0.01023 2.94813 D4 0.00219 0.00027 0.00000 -0.01077 -0.01112 -0.00893 D5 -0.02089 -0.00004 0.00000 -0.00926 -0.00926 -0.03014 D6 3.13698 0.00000 0.00000 -0.00733 -0.00733 3.12965 D7 -2.96533 -0.00034 0.00000 -0.01032 -0.01032 -2.97566 D8 0.19253 -0.00031 0.00000 -0.00839 -0.00840 0.18413 D9 0.62642 0.00084 0.00000 0.04386 0.04376 0.67017 D10 -0.81762 -0.00045 0.00000 0.03334 0.03310 -0.78452 D11 -2.91604 0.00082 0.00000 0.06968 0.06955 -2.84649 D12 -2.71471 0.00115 0.00000 0.04400 0.04392 -2.67079 D13 2.12444 -0.00015 0.00000 0.03348 0.03326 2.15770 D14 0.02602 0.00112 0.00000 0.06982 0.06971 0.09573 D15 0.03929 -0.00054 0.00000 -0.00792 -0.00787 0.03143 D16 -3.12348 -0.00036 0.00000 -0.00734 -0.00730 -3.13078 D17 2.96750 0.00036 0.00000 0.01791 0.01781 2.98531 D18 -0.19527 0.00055 0.00000 0.01849 0.01838 -0.17689 D19 -0.66266 0.00104 0.00000 0.02054 0.02053 -0.64213 D20 0.78379 0.00087 0.00000 0.00570 0.00566 0.78945 D21 2.84916 0.00044 0.00000 0.01576 0.01578 2.86494 D22 2.69373 0.00040 0.00000 -0.00325 -0.00334 2.69039 D23 -2.14301 0.00023 0.00000 -0.01809 -0.01821 -2.16122 D24 -0.07763 -0.00020 0.00000 -0.00803 -0.00809 -0.08573 D25 -0.03378 0.00029 0.00000 0.00191 0.00187 -0.03191 D26 3.11542 0.00023 0.00000 0.00061 0.00058 3.11600 D27 3.12976 0.00009 0.00000 0.00143 0.00140 3.13116 D28 -0.00422 0.00003 0.00000 0.00014 0.00011 -0.00411 D29 -0.00043 0.00008 0.00000 0.00063 0.00061 0.00018 D30 -3.13366 -0.00007 0.00000 -0.00102 -0.00103 -3.13469 D31 3.13380 0.00014 0.00000 0.00193 0.00189 3.13569 D32 0.00056 -0.00001 0.00000 0.00027 0.00025 0.00082 D33 0.02794 -0.00019 0.00000 0.00330 0.00330 0.03124 D34 -3.13051 -0.00022 0.00000 0.00119 0.00119 -3.12932 D35 -3.12228 -0.00003 0.00000 0.00496 0.00495 -3.11733 D36 0.00246 -0.00005 0.00000 0.00286 0.00284 0.00530 D37 0.89510 0.00001 0.00000 -0.02237 -0.02233 0.87277 D38 2.74409 -0.00023 0.00000 -0.07105 -0.07096 2.67313 D39 -0.96596 -0.00022 0.00000 -0.08340 -0.08381 -1.04977 D40 -1.25044 -0.00030 0.00000 -0.03761 -0.03751 -1.28795 D41 0.59855 -0.00054 0.00000 -0.08630 -0.08613 0.51241 D42 -3.11150 -0.00052 0.00000 -0.09865 -0.09899 3.07270 D43 3.10372 -0.00046 0.00000 -0.04553 -0.04532 3.05840 D44 -1.33048 -0.00070 0.00000 -0.09422 -0.09394 -1.42443 D45 1.24266 -0.00069 0.00000 -0.10657 -0.10680 1.13586 D46 -0.89559 -0.00024 0.00000 0.02053 0.02037 -0.87523 D47 -2.71314 -0.00010 0.00000 0.03288 0.03275 -2.68039 D48 0.97904 -0.00008 0.00000 0.04389 0.04440 1.02344 D49 1.24934 0.00047 0.00000 0.03444 0.03424 1.28358 D50 -0.56821 0.00060 0.00000 0.04679 0.04662 -0.52159 D51 3.12397 0.00062 0.00000 0.05781 0.05827 -3.10094 D52 -3.09710 0.00053 0.00000 0.03004 0.02977 -3.06732 D53 1.36854 0.00066 0.00000 0.04239 0.04215 1.41070 D54 -1.22246 0.00068 0.00000 0.05341 0.05381 -1.16865 Item Value Threshold Converged? Maximum Force 0.011724 0.000450 NO RMS Force 0.001912 0.000300 NO Maximum Displacement 0.216898 0.001800 NO RMS Displacement 0.038919 0.001200 NO Predicted change in Energy=-1.008268D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.798592 0.714705 -0.465206 2 6 0 -0.811219 -0.744660 -0.420486 3 6 0 -1.994583 -1.401674 0.114595 4 6 0 -3.073101 -0.689205 0.527318 5 6 0 -3.060723 0.755867 0.482660 6 6 0 -1.970559 1.423170 0.027139 7 6 0 0.374868 1.378387 -0.745078 8 6 0 0.347231 -1.445591 -0.668765 9 1 0 -1.985729 -2.490796 0.151423 10 1 0 -3.969496 -1.178876 0.906385 11 1 0 -3.948163 1.283262 0.831046 12 1 0 -1.942677 2.512232 -0.001650 13 1 0 1.105241 1.034360 -1.472245 14 1 0 1.086783 -1.143290 -1.405464 15 16 0 1.600950 0.004853 0.727922 16 8 0 2.948147 -0.023121 0.258239 17 8 0 1.147843 0.069183 2.076999 18 1 0 0.490111 2.433157 -0.524800 19 1 0 0.445014 -2.491260 -0.402465 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.460105 0.000000 3 C 2.499125 1.455448 0.000000 4 C 2.851221 2.453063 1.356891 0.000000 5 C 2.453035 2.850880 2.434565 1.445815 0.000000 6 C 1.455278 2.498784 2.826300 2.434729 1.356927 7 C 1.376884 2.453465 3.752609 4.216921 3.701102 8 C 2.453819 1.376574 2.469752 3.701541 4.217387 9 H 3.473437 2.180721 1.089780 2.137616 3.436007 10 H 3.939740 3.453092 2.139358 1.089493 2.179138 11 H 3.453017 3.939444 3.396861 2.179131 1.089527 12 H 2.180577 3.473178 3.915976 3.436112 2.137616 13 H 2.177358 2.818497 4.249851 4.942415 4.610256 14 H 2.809069 2.175201 3.445600 4.609390 4.936964 15 S 2.772227 2.774738 3.909264 4.729557 4.728146 16 O 3.886620 3.887689 5.133384 6.063951 6.063308 17 O 3.266207 3.276842 3.986137 4.559937 4.552524 18 H 2.148809 3.435529 4.613942 4.853099 4.054220 19 H 3.439289 2.151525 2.721430 4.060669 4.859781 6 7 8 9 10 6 C 0.000000 7 C 2.469687 0.000000 8 C 3.753162 2.825144 0.000000 9 H 3.915968 4.620250 2.684747 0.000000 10 H 3.396979 5.304755 4.602866 2.495282 0.000000 11 H 2.139336 4.602371 5.305327 4.307731 2.463383 12 H 1.089799 2.685015 4.620940 5.005554 4.307761 13 H 3.443816 1.086541 2.714833 4.961564 6.025716 14 H 4.241039 2.702181 1.086761 3.698649 5.559845 15 S 3.906200 2.357880 2.371990 4.407366 5.697625 16 O 5.132138 3.097198 3.106046 5.517605 7.043412 17 O 3.969841 3.205561 3.236470 4.481138 5.395845 18 H 2.716543 1.083671 3.884048 5.552690 5.914657 19 H 4.619774 3.885418 1.083467 2.493051 4.787832 11 12 13 14 15 11 H 0.000000 12 H 2.495140 0.000000 13 H 5.559136 3.692771 0.000000 14 H 6.020035 4.950875 2.178752 0.000000 15 S 5.695403 4.401876 2.479183 2.476678 0.000000 16 O 7.042290 5.515045 2.740282 2.736304 1.426999 17 O 5.384762 4.454277 3.678385 3.688003 1.424589 18 H 4.781093 2.489658 1.797963 3.731294 2.949565 19 H 5.921872 5.558476 3.743037 1.798583 2.973978 16 17 18 19 16 O 0.000000 17 O 2.560763 0.000000 18 H 3.562077 3.576359 0.000000 19 H 3.576858 3.632847 4.926143 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.661915 0.719579 -0.655618 2 6 0 -0.665285 -0.740390 -0.636013 3 6 0 -1.808383 -1.413071 -0.036716 4 6 0 -2.860764 -0.713796 0.457918 5 6 0 -2.857577 0.731880 0.438137 6 6 0 -1.802336 1.412955 -0.075530 7 6 0 0.487914 1.394436 -0.999525 8 6 0 0.477531 -1.430551 -0.971578 9 1 0 -1.792434 -2.502604 -0.019828 10 1 0 -3.728405 -1.214880 0.885830 11 1 0 -3.722684 1.248276 0.852859 12 1 0 -1.781104 2.502490 -0.086790 13 1 0 1.170794 1.067103 -1.778690 14 1 0 1.166153 -1.111447 -1.749409 15 16 0 1.813373 0.002234 0.365953 16 8 0 3.127183 -0.010200 -0.190891 17 8 0 1.448931 0.040622 1.742601 18 1 0 0.612710 2.445832 -0.768583 19 1 0 0.596995 -2.480140 -0.730764 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0072261 0.6981966 0.6520991 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 337.5170922690 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\ksg115\Desktop\Y3 Comp Lab\Exercise 3\chelotropic\chelo opt pm6 TS berny.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999940 -0.009438 -0.004542 -0.003310 Ang= -1.26 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.405448010781E-02 A.U. after 17 cycles NFock= 16 Conv=0.84D-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 0.001632000 -0.000840960 0.001086043 2 6 0.001814051 0.000206214 0.000121095 3 6 -0.001872245 0.000501164 0.000109256 4 6 0.001241047 -0.001537564 -0.000412070 5 6 0.001217875 0.001481301 -0.000476232 6 6 -0.001753795 -0.000446826 0.000353208 7 6 0.000101583 -0.001428212 0.000279620 8 6 -0.000180965 0.002250898 0.000185473 9 1 -0.000046325 -0.000028699 0.000042572 10 1 0.000060379 -0.000073628 0.000049042 11 1 0.000046175 0.000071214 -0.000001413 12 1 -0.000081208 0.000034736 -0.000018434 13 1 -0.000050890 0.000177745 0.000127280 14 1 -0.000087420 -0.000641854 0.000000937 15 16 -0.000377287 0.000182696 -0.000883098 16 8 -0.000650842 -0.000042834 -0.000272858 17 8 -0.000602966 -0.000208758 -0.000402863 18 1 -0.000191367 0.000098383 -0.000144214 19 1 -0.000217799 0.000244983 0.000256655 ------------------------------------------------------------------- Cartesian Forces: Max 0.002250898 RMS 0.000761739 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001568586 RMS 0.000396299 Search for a saddle point. Step number 14 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 12 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06239 0.00411 0.00527 0.00839 0.01056 Eigenvalues --- 0.01152 0.01248 0.01625 0.01723 0.02207 Eigenvalues --- 0.02256 0.02651 0.02736 0.02871 0.02957 Eigenvalues --- 0.03406 0.03484 0.03540 0.04197 0.04539 Eigenvalues --- 0.04815 0.05117 0.05162 0.06187 0.09953 Eigenvalues --- 0.10400 0.10596 0.10906 0.11415 0.11526 Eigenvalues --- 0.14961 0.15326 0.16039 0.25697 0.25751 Eigenvalues --- 0.26156 0.26303 0.26992 0.27030 0.27666 Eigenvalues --- 0.28125 0.31064 0.37388 0.40256 0.47087 Eigenvalues --- 0.50021 0.51300 0.52005 0.53604 0.54163 Eigenvalues --- 0.70924 Eigenvectors required to have negative eigenvalues: R17 R14 D22 D19 A31 1 0.62389 0.55154 0.21466 0.21010 -0.18030 D9 D12 A28 D10 D13 1 -0.17172 -0.17052 -0.13641 -0.09334 -0.09214 RFO step: Lambda0=2.767701559D-05 Lambda=-1.18191359D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01158621 RMS(Int)= 0.00006552 Iteration 2 RMS(Cart)= 0.00007384 RMS(Int)= 0.00001838 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001838 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75920 -0.00089 0.00000 -0.00381 -0.00381 2.75539 R2 2.75008 0.00058 0.00000 0.00476 0.00476 2.75484 R3 2.60193 -0.00087 0.00000 -0.00406 -0.00406 2.59787 R4 2.75040 0.00056 0.00000 0.00555 0.00555 2.75595 R5 2.60135 -0.00155 0.00000 -0.00494 -0.00493 2.59641 R6 2.56415 -0.00157 0.00000 -0.00536 -0.00536 2.55879 R7 2.05939 0.00003 0.00000 0.00030 0.00030 2.05968 R8 2.73219 0.00082 0.00000 0.00501 0.00502 2.73721 R9 2.05884 0.00000 0.00000 0.00005 0.00005 2.05889 R10 2.56422 -0.00153 0.00000 -0.00545 -0.00544 2.55878 R11 2.05891 0.00000 0.00000 0.00002 0.00002 2.05893 R12 2.05942 0.00003 0.00000 0.00029 0.00029 2.05971 R13 2.05326 -0.00018 0.00000 -0.00043 -0.00043 2.05284 R14 4.45575 -0.00137 0.00000 -0.00689 -0.00690 4.44885 R15 2.04784 0.00005 0.00000 0.00106 0.00106 2.04891 R16 2.05368 -0.00024 0.00000 -0.00240 -0.00240 2.05128 R17 4.48241 -0.00142 0.00000 0.02013 0.02013 4.50254 R18 2.04746 -0.00019 0.00000 0.00105 0.00105 2.04851 R19 2.69664 -0.00052 0.00000 -0.00172 -0.00172 2.69491 R20 2.69208 -0.00020 0.00000 -0.00105 -0.00105 2.69103 A1 2.05924 -0.00005 0.00000 0.00073 0.00074 2.05997 A2 2.08906 0.00017 0.00000 0.00072 0.00064 2.08970 A3 2.11818 -0.00008 0.00000 0.00030 0.00033 2.11850 A4 2.05950 -0.00005 0.00000 -0.00143 -0.00143 2.05807 A5 2.08993 0.00013 0.00000 0.00220 0.00214 2.09206 A6 2.11844 -0.00006 0.00000 -0.00231 -0.00229 2.11616 A7 2.11888 0.00002 0.00000 0.00083 0.00082 2.11970 A8 2.04537 0.00005 0.00000 -0.00145 -0.00144 2.04393 A9 2.11874 -0.00007 0.00000 0.00065 0.00066 2.11940 A10 2.10436 0.00005 0.00000 0.00013 0.00013 2.10449 A11 2.12211 -0.00011 0.00000 0.00068 0.00068 2.12279 A12 2.05670 0.00006 0.00000 -0.00081 -0.00081 2.05589 A13 2.10455 0.00003 0.00000 -0.00020 -0.00021 2.10435 A14 2.05665 0.00007 0.00000 -0.00060 -0.00060 2.05605 A15 2.12197 -0.00010 0.00000 0.00082 0.00082 2.12279 A16 2.11901 0.00001 0.00000 0.00016 0.00015 2.11916 A17 2.04536 0.00007 0.00000 -0.00089 -0.00088 2.04448 A18 2.11866 -0.00008 0.00000 0.00069 0.00070 2.11936 A19 2.16073 0.00013 0.00000 0.00378 0.00375 2.16448 A20 1.60620 -0.00048 0.00000 -0.00312 -0.00315 1.60305 A21 2.11587 -0.00005 0.00000 -0.00074 -0.00071 2.11516 A22 1.45464 0.00027 0.00000 0.00209 0.00211 1.45675 A23 1.95275 -0.00007 0.00000 -0.00443 -0.00444 1.94831 A24 1.96569 0.00029 0.00000 0.00636 0.00637 1.97206 A25 2.15712 0.00037 0.00000 0.01345 0.01341 2.17054 A26 1.59804 -0.00027 0.00000 -0.00152 -0.00154 1.59650 A27 2.12121 -0.00023 0.00000 -0.00849 -0.00849 2.11272 A28 1.43980 0.00037 0.00000 -0.00525 -0.00517 1.43462 A29 1.95375 -0.00013 0.00000 -0.00115 -0.00118 1.95257 A30 1.97984 0.00004 0.00000 -0.00032 -0.00036 1.97948 A31 1.28025 0.00007 0.00000 -0.00275 -0.00278 1.27746 A32 1.87205 -0.00011 0.00000 -0.00420 -0.00418 1.86787 A33 1.98221 -0.00023 0.00000 -0.00291 -0.00296 1.97925 A34 1.86837 -0.00013 0.00000 0.00181 0.00183 1.87020 A35 2.00106 -0.00038 0.00000 -0.00967 -0.00969 1.99137 A36 2.23046 0.00053 0.00000 0.01085 0.01086 2.24132 D1 -0.00077 -0.00004 0.00000 0.00305 0.00305 0.00228 D2 -2.95782 -0.00017 0.00000 0.01248 0.01248 -2.94534 D3 2.94813 0.00021 0.00000 0.01306 0.01308 2.96120 D4 -0.00893 0.00008 0.00000 0.02249 0.02251 0.01358 D5 -0.03014 0.00015 0.00000 0.00222 0.00222 -0.02792 D6 3.12965 0.00012 0.00000 0.00420 0.00420 3.13385 D7 -2.97566 -0.00013 0.00000 -0.00801 -0.00801 -2.98367 D8 0.18413 -0.00017 0.00000 -0.00603 -0.00604 0.17810 D9 0.67017 -0.00023 0.00000 -0.01971 -0.01973 0.65045 D10 -0.78452 -0.00022 0.00000 -0.01998 -0.01999 -0.80451 D11 -2.84649 -0.00022 0.00000 -0.02530 -0.02531 -2.87180 D12 -2.67079 0.00003 0.00000 -0.00931 -0.00931 -2.68010 D13 2.15770 0.00004 0.00000 -0.00957 -0.00957 2.14813 D14 0.09573 0.00004 0.00000 -0.01489 -0.01489 0.08084 D15 0.03143 -0.00010 0.00000 -0.00596 -0.00597 0.02546 D16 -3.13078 -0.00002 0.00000 -0.00364 -0.00365 -3.13443 D17 2.98531 0.00005 0.00000 -0.01505 -0.01504 2.97027 D18 -0.17689 0.00013 0.00000 -0.01273 -0.01272 -0.18962 D19 -0.64213 -0.00010 0.00000 -0.00598 -0.00595 -0.64807 D20 0.78945 0.00013 0.00000 -0.01419 -0.01419 0.77526 D21 2.86494 -0.00009 0.00000 -0.01882 -0.01881 2.84614 D22 2.69039 -0.00024 0.00000 0.00366 0.00369 2.69408 D23 -2.16122 0.00000 0.00000 -0.00455 -0.00455 -2.16577 D24 -0.08573 -0.00023 0.00000 -0.00918 -0.00917 -0.09490 D25 -0.03191 0.00013 0.00000 0.00358 0.00359 -0.02832 D26 3.11600 0.00010 0.00000 0.00374 0.00374 3.11974 D27 3.13116 0.00005 0.00000 0.00119 0.00119 3.13235 D28 -0.00411 0.00001 0.00000 0.00134 0.00134 -0.00277 D29 0.00018 -0.00002 0.00000 0.00190 0.00190 0.00208 D30 -3.13469 -0.00006 0.00000 -0.00062 -0.00063 -3.13532 D31 3.13569 0.00002 0.00000 0.00175 0.00176 3.13744 D32 0.00082 -0.00003 0.00000 -0.00077 -0.00077 0.00005 D33 0.03124 -0.00013 0.00000 -0.00480 -0.00481 0.02643 D34 -3.12932 -0.00009 0.00000 -0.00688 -0.00688 -3.13620 D35 -3.11733 -0.00008 0.00000 -0.00219 -0.00219 -3.11952 D36 0.00530 -0.00004 0.00000 -0.00427 -0.00427 0.00103 D37 0.87277 0.00007 0.00000 0.00510 0.00506 0.87783 D38 2.67313 -0.00003 0.00000 0.00734 0.00732 2.68046 D39 -1.04977 0.00043 0.00000 0.01627 0.01624 -1.03352 D40 -1.28795 -0.00011 0.00000 0.00100 0.00099 -1.28696 D41 0.51241 -0.00021 0.00000 0.00325 0.00326 0.51567 D42 3.07270 0.00025 0.00000 0.01218 0.01218 3.08487 D43 3.05840 -0.00015 0.00000 0.00474 0.00471 3.06311 D44 -1.42443 -0.00025 0.00000 0.00698 0.00698 -1.41744 D45 1.13586 0.00021 0.00000 0.01591 0.01590 1.15176 D46 -0.87523 -0.00022 0.00000 0.00256 0.00257 -0.87265 D47 -2.68039 -0.00014 0.00000 0.00816 0.00817 -2.67222 D48 1.02344 -0.00038 0.00000 -0.00019 -0.00017 1.02328 D49 1.28358 0.00018 0.00000 0.01666 0.01666 1.30023 D50 -0.52159 0.00025 0.00000 0.02226 0.02226 -0.49933 D51 -3.10094 0.00001 0.00000 0.01391 0.01392 -3.08702 D52 -3.06732 0.00019 0.00000 0.01322 0.01323 -3.05409 D53 1.41070 0.00026 0.00000 0.01882 0.01883 1.42953 D54 -1.16865 0.00002 0.00000 0.01047 0.01049 -1.15817 Item Value Threshold Converged? Maximum Force 0.001569 0.000450 NO RMS Force 0.000396 0.000300 NO Maximum Displacement 0.044779 0.001800 NO RMS Displacement 0.011589 0.001200 NO Predicted change in Energy=-4.576381D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.794588 0.712234 -0.462608 2 6 0 -0.810596 -0.745369 -0.428571 3 6 0 -1.999224 -1.402997 0.102065 4 6 0 -3.071154 -0.691562 0.524307 5 6 0 -3.053368 0.756453 0.492669 6 6 0 -1.965352 1.422030 0.038062 7 6 0 0.374928 1.374643 -0.751299 8 6 0 0.345293 -1.448112 -0.669083 9 1 0 -1.994295 -2.492622 0.127727 10 1 0 -3.968367 -1.180473 0.902500 11 1 0 -3.938027 1.283450 0.848686 12 1 0 -1.934919 2.511264 0.012729 13 1 0 1.106251 1.028704 -1.476262 14 1 0 1.098295 -1.158839 -1.395446 15 16 0 1.599554 0.016069 0.730914 16 8 0 2.946231 -0.004833 0.262143 17 8 0 1.131047 0.079138 2.074191 18 1 0 0.486137 2.433328 -0.545427 19 1 0 0.433501 -2.491803 -0.389732 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.458088 0.000000 3 C 2.498841 1.458385 0.000000 4 C 2.850859 2.453772 1.354054 0.000000 5 C 2.452875 2.852048 2.434546 1.448469 0.000000 6 C 1.457796 2.499765 2.825955 2.434442 1.354046 7 C 1.374735 2.450321 3.752348 4.215669 3.699032 8 C 2.451337 1.373962 2.468495 3.697115 4.214341 9 H 3.472592 2.182545 1.089938 2.135584 3.436758 10 H 3.939382 3.454357 2.137226 1.089520 2.181024 11 H 3.453548 3.940598 3.396085 2.181137 1.089539 12 H 2.182386 3.473399 3.915808 3.436689 2.135564 13 H 2.177346 2.814124 4.248325 4.940881 4.610124 14 H 2.820302 2.179374 3.449171 4.613904 4.946679 15 S 2.764246 2.780830 3.919235 4.728525 4.717479 16 O 3.877264 3.890916 5.141791 6.062116 6.052098 17 O 3.247188 3.273165 3.985549 4.544735 4.524301 18 H 2.146923 3.435009 4.616672 4.854234 4.051870 19 H 3.432108 2.144602 2.710262 4.044620 4.846448 6 7 8 9 10 6 C 0.000000 7 C 2.470273 0.000000 8 C 3.751912 2.824107 0.000000 9 H 3.915786 4.619702 2.683204 0.000000 10 H 3.395931 5.303573 4.598822 2.493785 0.000000 11 H 2.137233 4.601071 5.302064 4.307736 2.464697 12 H 1.089953 2.685338 4.619620 5.005559 4.307612 13 H 3.447119 1.086314 2.713892 4.958418 6.024178 14 H 4.254617 2.712326 1.085493 3.696370 5.563460 15 S 3.894268 2.354228 2.382643 4.424151 5.697622 16 O 5.119551 3.088951 3.116908 5.533169 7.043000 17 O 3.941683 3.198976 3.236580 4.491150 5.381775 18 H 2.715323 1.084235 3.885962 5.556137 5.915966 19 H 4.610379 3.883757 1.084025 2.482330 4.771362 11 12 13 14 15 11 H 0.000000 12 H 2.493751 0.000000 13 H 5.560128 3.696457 0.000000 14 H 6.030377 4.965179 2.189049 0.000000 15 S 5.681983 4.385691 2.477984 2.480540 0.000000 16 O 7.028280 5.497143 2.734187 2.737553 1.426087 17 O 5.352359 4.423235 3.675324 3.684025 1.424032 18 H 4.779017 2.485785 1.795540 3.741782 2.951590 19 H 5.907324 5.549961 3.745278 1.797277 2.984116 16 17 18 19 16 O 0.000000 17 O 2.566215 0.000000 18 H 3.556524 3.580575 0.000000 19 H 3.594964 3.628666 4.927872 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.652966 0.707235 -0.664402 2 6 0 -0.667381 -0.750464 -0.633968 3 6 0 -1.819539 -1.409484 -0.029725 4 6 0 -2.861646 -0.699133 0.463101 5 6 0 -2.845307 0.748970 0.434916 6 6 0 -1.788635 1.415723 -0.086933 7 6 0 0.495750 1.370278 -1.025957 8 6 0 0.470252 -1.452715 -0.950841 9 1 0 -1.813440 -2.499185 -0.007848 10 1 0 -3.732770 -1.189024 0.896925 11 1 0 -3.704892 1.275048 0.848982 12 1 0 -1.759426 2.505024 -0.110766 13 1 0 1.178567 1.026456 -1.797725 14 1 0 1.174891 -1.161329 -1.723416 15 16 0 1.812963 0.006749 0.369796 16 8 0 3.126540 -0.012991 -0.185046 17 8 0 1.432228 0.065690 1.740720 18 1 0 0.620487 2.428282 -0.824382 19 1 0 0.575864 -2.497303 -0.681041 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0047492 0.6998061 0.6537016 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 337.6316349646 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\ksg115\Desktop\Y3 Comp Lab\Exercise 3\chelotropic\chelo opt pm6 TS berny.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999972 0.007261 0.000657 0.001526 Ang= 0.85 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.403873401314E-02 A.U. after 15 cycles NFock= 14 Conv=0.94D-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 -0.000126042 0.001086154 -0.000068472 2 6 0.000365006 -0.000995060 0.001731966 3 6 0.000660954 -0.000429482 -0.000722568 4 6 -0.000548510 0.000567851 0.000349138 5 6 -0.000749099 -0.000625364 0.000229721 6 6 0.000807943 0.000391782 -0.000810855 7 6 -0.000058037 0.000624125 -0.000641781 8 6 0.000118314 -0.000053430 0.000065143 9 1 0.000031515 -0.000002435 -0.000018625 10 1 -0.000041075 0.000049235 0.000021897 11 1 -0.000030510 -0.000055474 0.000052484 12 1 0.000113584 0.000000255 0.000085303 13 1 0.000029172 -0.000102305 0.000050286 14 1 -0.000138443 0.000030681 -0.000025124 15 16 -0.000188818 -0.000159412 -0.000139112 16 8 -0.000233984 -0.000056480 -0.000032475 17 8 -0.000141536 -0.000102554 -0.000138926 18 1 0.000051696 -0.000086136 0.000299470 19 1 0.000077872 -0.000081950 -0.000287468 ------------------------------------------------------------------- Cartesian Forces: Max 0.001731966 RMS 0.000438470 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001159461 RMS 0.000216703 Search for a saddle point. Step number 15 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 12 13 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05965 0.00327 0.00516 0.01008 0.01063 Eigenvalues --- 0.01157 0.01247 0.01625 0.01915 0.02253 Eigenvalues --- 0.02463 0.02674 0.02745 0.02945 0.02963 Eigenvalues --- 0.03383 0.03478 0.03566 0.04190 0.04520 Eigenvalues --- 0.04681 0.05119 0.05166 0.06074 0.09948 Eigenvalues --- 0.10406 0.10623 0.10906 0.11417 0.11526 Eigenvalues --- 0.14959 0.15325 0.16044 0.25697 0.25752 Eigenvalues --- 0.26156 0.26319 0.26993 0.27029 0.27672 Eigenvalues --- 0.28125 0.31493 0.37371 0.40278 0.47083 Eigenvalues --- 0.50020 0.51302 0.52006 0.53607 0.54168 Eigenvalues --- 0.71085 Eigenvectors required to have negative eigenvalues: R17 R14 D19 D22 D12 1 -0.60293 -0.56908 -0.22742 -0.21362 0.17709 A31 D9 A28 A22 D13 1 0.17692 0.17415 0.12775 0.09093 0.08463 RFO step: Lambda0=2.956704775D-06 Lambda=-4.76472139D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00489354 RMS(Int)= 0.00001337 Iteration 2 RMS(Cart)= 0.00001409 RMS(Int)= 0.00000675 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000675 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75539 0.00116 0.00000 0.00237 0.00238 2.75776 R2 2.75484 -0.00032 0.00000 -0.00152 -0.00152 2.75332 R3 2.59787 -0.00001 0.00000 0.00008 0.00008 2.59796 R4 2.75595 -0.00023 0.00000 -0.00177 -0.00177 2.75418 R5 2.59641 -0.00006 0.00000 -0.00025 -0.00025 2.59617 R6 2.55879 0.00082 0.00000 0.00192 0.00192 2.56071 R7 2.05968 0.00000 0.00000 -0.00001 -0.00001 2.05967 R8 2.73721 -0.00016 0.00000 -0.00137 -0.00137 2.73584 R9 2.05889 0.00002 0.00000 0.00001 0.00001 2.05890 R10 2.55878 0.00098 0.00000 0.00224 0.00223 2.56101 R11 2.05893 0.00002 0.00000 -0.00003 -0.00003 2.05890 R12 2.05971 0.00000 0.00000 -0.00001 -0.00001 2.05970 R13 2.05284 0.00002 0.00000 -0.00056 -0.00056 2.05227 R14 4.44885 0.00005 0.00000 0.01580 0.01580 4.46465 R15 2.04891 -0.00002 0.00000 -0.00066 -0.00066 2.04825 R16 2.05128 -0.00007 0.00000 0.00017 0.00017 2.05145 R17 4.50254 -0.00042 0.00000 -0.01034 -0.01035 4.49219 R18 2.04851 0.00001 0.00000 0.00009 0.00009 2.04860 R19 2.69491 -0.00021 0.00000 -0.00038 -0.00038 2.69454 R20 2.69103 -0.00009 0.00000 -0.00030 -0.00030 2.69073 A1 2.05997 -0.00003 0.00000 -0.00065 -0.00065 2.05932 A2 2.08970 0.00010 0.00000 0.00122 0.00122 2.09092 A3 2.11850 -0.00007 0.00000 -0.00080 -0.00080 2.11770 A4 2.05807 0.00003 0.00000 0.00059 0.00058 2.05865 A5 2.09206 0.00010 0.00000 0.00020 0.00018 2.09224 A6 2.11616 -0.00008 0.00000 0.00100 0.00099 2.11714 A7 2.11970 -0.00003 0.00000 -0.00008 -0.00008 2.11962 A8 2.04393 -0.00002 0.00000 0.00030 0.00030 2.04424 A9 2.11940 0.00005 0.00000 -0.00021 -0.00021 2.11919 A10 2.10449 0.00003 0.00000 -0.00007 -0.00007 2.10441 A11 2.12279 0.00005 0.00000 0.00006 0.00006 2.12285 A12 2.05589 -0.00008 0.00000 0.00002 0.00002 2.05591 A13 2.10435 0.00004 0.00000 0.00004 0.00004 2.10439 A14 2.05605 -0.00009 0.00000 -0.00005 -0.00005 2.05600 A15 2.12279 0.00006 0.00000 0.00001 0.00001 2.12279 A16 2.11916 -0.00003 0.00000 0.00027 0.00027 2.11943 A17 2.04448 -0.00006 0.00000 -0.00009 -0.00009 2.04439 A18 2.11936 0.00009 0.00000 -0.00015 -0.00015 2.11921 A19 2.16448 0.00001 0.00000 -0.00103 -0.00108 2.16340 A20 1.60305 -0.00044 0.00000 -0.00410 -0.00410 1.59895 A21 2.11516 0.00006 0.00000 0.00067 0.00066 2.11582 A22 1.45675 0.00001 0.00000 -0.00757 -0.00758 1.44918 A23 1.94831 0.00004 0.00000 0.00451 0.00450 1.95281 A24 1.97206 0.00015 0.00000 -0.00018 -0.00018 1.97187 A25 2.17054 -0.00005 0.00000 -0.00136 -0.00137 2.16917 A26 1.59650 -0.00040 0.00000 -0.00154 -0.00155 1.59495 A27 2.11272 0.00012 0.00000 0.00155 0.00156 2.11428 A28 1.43462 0.00020 0.00000 0.00213 0.00213 1.43675 A29 1.95257 -0.00007 0.00000 -0.00089 -0.00089 1.95168 A30 1.97948 0.00025 0.00000 0.00129 0.00129 1.98077 A31 1.27746 0.00050 0.00000 0.00064 0.00063 1.27809 A32 1.86787 -0.00021 0.00000 -0.00499 -0.00498 1.86288 A33 1.97925 -0.00004 0.00000 0.00407 0.00408 1.98333 A34 1.87020 -0.00016 0.00000 -0.00168 -0.00168 1.86852 A35 1.99137 -0.00020 0.00000 -0.00186 -0.00186 1.98951 A36 2.24132 0.00022 0.00000 0.00260 0.00260 2.24392 D1 0.00228 0.00009 0.00000 0.00249 0.00249 0.00477 D2 -2.94534 -0.00017 0.00000 -0.00780 -0.00780 -2.95314 D3 2.96120 0.00006 0.00000 0.00099 0.00099 2.96219 D4 0.01358 -0.00020 0.00000 -0.00929 -0.00930 0.00428 D5 -0.02792 0.00000 0.00000 -0.00026 -0.00026 -0.02818 D6 3.13385 -0.00008 0.00000 -0.00199 -0.00199 3.13186 D7 -2.98367 0.00001 0.00000 0.00104 0.00104 -2.98263 D8 0.17810 -0.00007 0.00000 -0.00069 -0.00069 0.17741 D9 0.65045 -0.00007 0.00000 -0.00462 -0.00462 0.64583 D10 -0.80451 0.00022 0.00000 0.00725 0.00724 -0.79727 D11 -2.87180 0.00033 0.00000 0.01012 0.01012 -2.86168 D12 -2.68010 -0.00010 0.00000 -0.00614 -0.00614 -2.68624 D13 2.14813 0.00019 0.00000 0.00573 0.00572 2.15385 D14 0.08084 0.00030 0.00000 0.00859 0.00859 0.08943 D15 0.02546 -0.00014 0.00000 -0.00413 -0.00413 0.02133 D16 -3.13443 -0.00010 0.00000 -0.00342 -0.00342 -3.13784 D17 2.97027 0.00015 0.00000 0.00621 0.00621 2.97648 D18 -0.18962 0.00019 0.00000 0.00692 0.00693 -0.18269 D19 -0.64807 0.00018 0.00000 0.00871 0.00872 -0.63936 D20 0.77526 0.00015 0.00000 0.01034 0.01034 0.78560 D21 2.84614 0.00022 0.00000 0.01139 0.01139 2.85753 D22 2.69408 -0.00010 0.00000 -0.00187 -0.00187 2.69221 D23 -2.16577 -0.00013 0.00000 -0.00024 -0.00024 -2.16602 D24 -0.09490 -0.00007 0.00000 0.00081 0.00081 -0.09409 D25 -0.02832 0.00010 0.00000 0.00342 0.00342 -0.02491 D26 3.11974 0.00006 0.00000 0.00187 0.00187 3.12161 D27 3.13235 0.00006 0.00000 0.00267 0.00267 3.13502 D28 -0.00277 0.00002 0.00000 0.00111 0.00112 -0.00166 D29 0.00208 -0.00001 0.00000 -0.00102 -0.00102 0.00106 D30 -3.13532 0.00000 0.00000 -0.00076 -0.00076 -3.13607 D31 3.13744 0.00003 0.00000 0.00047 0.00047 3.13792 D32 0.00005 0.00004 0.00000 0.00073 0.00073 0.00078 D33 0.02643 -0.00004 0.00000 -0.00056 -0.00056 0.02588 D34 -3.13620 0.00004 0.00000 0.00125 0.00125 -3.13495 D35 -3.11952 -0.00005 0.00000 -0.00083 -0.00083 -3.12035 D36 0.00103 0.00003 0.00000 0.00098 0.00098 0.00201 D37 0.87783 0.00007 0.00000 -0.00014 -0.00013 0.87769 D38 2.68046 0.00008 0.00000 -0.00060 -0.00060 2.67986 D39 -1.03352 0.00011 0.00000 0.00236 0.00237 -1.03115 D40 -1.28696 0.00001 0.00000 0.00013 0.00012 -1.28684 D41 0.51567 0.00002 0.00000 -0.00033 -0.00034 0.51533 D42 3.08487 0.00005 0.00000 0.00264 0.00263 3.08750 D43 3.06311 -0.00004 0.00000 -0.00166 -0.00166 3.06145 D44 -1.41744 -0.00004 0.00000 -0.00212 -0.00212 -1.41957 D45 1.15176 -0.00001 0.00000 0.00084 0.00084 1.15261 D46 -0.87265 -0.00016 0.00000 -0.00346 -0.00345 -0.87610 D47 -2.67222 -0.00009 0.00000 0.00134 0.00134 -2.67088 D48 1.02328 0.00001 0.00000 0.00160 0.00160 1.02488 D49 1.30023 -0.00016 0.00000 -0.00475 -0.00474 1.29549 D50 -0.49933 -0.00009 0.00000 0.00005 0.00005 -0.49928 D51 -3.08702 0.00001 0.00000 0.00032 0.00031 -3.08671 D52 -3.05409 -0.00016 0.00000 -0.00482 -0.00481 -3.05891 D53 1.42953 -0.00009 0.00000 -0.00002 -0.00002 1.42950 D54 -1.15817 0.00001 0.00000 0.00024 0.00024 -1.15793 Item Value Threshold Converged? Maximum Force 0.001159 0.000450 NO RMS Force 0.000217 0.000300 YES Maximum Displacement 0.028042 0.001800 NO RMS Displacement 0.004892 0.001200 NO Predicted change in Energy=-2.238541D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.794919 0.714369 -0.463829 2 6 0 -0.808340 -0.744344 -0.422994 3 6 0 -1.996203 -1.402033 0.106708 4 6 0 -3.069976 -0.690469 0.527304 5 6 0 -3.054836 0.756718 0.490115 6 6 0 -1.966967 1.423161 0.032906 7 6 0 0.373196 1.379063 -0.753155 8 6 0 0.346660 -1.446499 -0.668691 9 1 0 -1.990367 -2.491599 0.134312 10 1 0 -3.966584 -1.179594 0.906667 11 1 0 -3.940487 1.283412 0.844056 12 1 0 -1.938268 2.512362 0.004543 13 1 0 1.108057 1.029208 -1.472190 14 1 0 1.096874 -1.154121 -1.396824 15 16 0 1.598416 0.010016 0.732233 16 8 0 2.943401 -0.008167 0.259118 17 8 0 1.130757 0.064298 2.076022 18 1 0 0.484698 2.436611 -0.543470 19 1 0 0.436236 -2.491689 -0.395265 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459346 0.000000 3 C 2.499551 1.457450 0.000000 4 C 2.851631 2.453766 1.355069 0.000000 5 C 2.453370 2.851964 2.434730 1.447744 0.000000 6 C 1.456992 2.499667 2.826309 2.434849 1.355229 7 C 1.374780 2.452323 3.753387 4.216393 3.699247 8 C 2.452452 1.373832 2.468244 3.698025 4.215112 9 H 3.473485 2.181898 1.089931 2.136368 3.436751 10 H 3.940154 3.454265 2.138180 1.089525 2.180391 11 H 3.453834 3.940501 3.396400 2.180441 1.089522 12 H 2.181605 3.473566 3.916157 3.436883 2.136537 13 H 2.176519 2.814050 4.247386 4.940772 4.610268 14 H 2.817910 2.178556 3.448072 4.613013 4.944547 15 S 2.766718 2.774181 3.912346 4.725099 4.718997 16 O 3.875532 3.883658 5.134762 6.057901 6.051219 17 O 3.252946 3.264825 3.975702 4.540304 4.529209 18 H 2.147063 3.435831 4.616578 4.853957 4.051992 19 H 3.435004 2.145450 2.712211 4.048340 4.850117 6 7 8 9 10 6 C 0.000000 7 C 2.469047 0.000000 8 C 3.752339 2.826948 0.000000 9 H 3.916143 4.621261 2.683048 0.000000 10 H 3.396507 5.304283 4.599681 2.494659 0.000000 11 H 2.138288 4.600879 5.302871 4.307831 2.463939 12 H 1.089948 2.683531 4.620251 5.005915 4.307950 13 H 3.446198 1.086016 2.711911 4.957536 6.024097 14 H 4.251310 2.712018 1.085580 3.696523 5.562853 15 S 3.898460 2.362590 2.377165 4.415309 5.693401 16 O 5.119725 3.091126 3.110095 5.524951 7.038427 17 O 3.951800 3.210412 3.229670 4.477082 5.375643 18 H 2.714765 1.083886 3.887580 5.556311 5.915551 19 H 4.613542 3.887773 1.084071 2.483718 4.775086 11 12 13 14 15 11 H 0.000000 12 H 2.494791 0.000000 13 H 5.560342 3.696022 0.000000 14 H 6.028111 4.961756 2.184659 0.000000 15 S 5.684495 4.393109 2.477637 2.477830 0.000000 16 O 7.028388 5.499870 2.728015 2.732219 1.425887 17 O 5.359243 4.438801 3.677142 3.680537 1.423875 18 H 4.778845 2.485321 1.797743 3.741167 2.959079 19 H 5.911261 5.553256 3.742704 1.796845 2.980007 16 17 18 19 16 O 0.000000 17 O 2.567503 0.000000 18 H 3.558976 3.592631 0.000000 19 H 3.589147 3.622525 4.930767 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.654790 0.718083 -0.656718 2 6 0 -0.662531 -0.741130 -0.638621 3 6 0 -1.812416 -1.410870 -0.044170 4 6 0 -2.858316 -0.709442 0.456136 5 6 0 -2.848600 0.738194 0.441380 6 6 0 -1.793846 1.415219 -0.074156 7 6 0 0.490868 1.390931 -1.009938 8 6 0 0.475681 -1.435687 -0.969494 9 1 0 -1.802557 -2.500714 -0.034565 10 1 0 -3.727591 -1.207337 0.884535 11 1 0 -3.710683 1.256423 0.860079 12 1 0 -1.769290 2.504818 -0.086749 13 1 0 1.178576 1.054874 -1.780362 14 1 0 1.176794 -1.129405 -1.739634 15 16 0 1.812117 0.002175 0.371180 16 8 0 3.123844 -0.004284 -0.187823 17 8 0 1.431938 0.033563 1.743003 18 1 0 0.613465 2.445341 -0.790853 19 1 0 0.584859 -2.484823 -0.719288 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0030800 0.7001721 0.6540667 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 337.6391034632 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\ksg115\Desktop\Y3 Comp Lab\Exercise 3\chelotropic\chelo opt pm6 TS berny.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999976 -0.006921 0.000052 -0.000851 Ang= -0.80 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.401171785785E-02 A.U. after 16 cycles NFock= 15 Conv=0.26D-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 0.000673480 0.000655635 0.000224091 2 6 0.000355191 -0.000391617 0.000396084 3 6 -0.000419899 -0.000033469 0.000036148 4 6 0.000231476 -0.000300014 -0.000102542 5 6 0.000312017 0.000349649 -0.000134643 6 6 -0.000604736 0.000019473 -0.000038637 7 6 -0.000553839 -0.000246343 -0.000212895 8 6 -0.000085661 -0.000110555 -0.000059528 9 1 0.000005648 0.000012651 0.000038789 10 1 0.000008263 -0.000008212 -0.000008439 11 1 0.000018453 0.000007618 0.000010947 12 1 -0.000002298 -0.000011194 0.000047287 13 1 0.000117976 0.000145730 -0.000056751 14 1 -0.000057199 -0.000008213 -0.000105590 15 16 0.000137562 0.000065399 0.000179453 16 8 -0.000087756 -0.000100530 0.000042875 17 8 -0.000103802 -0.000077815 -0.000116689 18 1 0.000002576 0.000018473 -0.000040484 19 1 0.000052549 0.000013336 -0.000099476 ------------------------------------------------------------------- Cartesian Forces: Max 0.000673480 RMS 0.000226415 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000531661 RMS 0.000109067 Search for a saddle point. Step number 16 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 12 13 14 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06261 0.00453 0.00535 0.00938 0.01059 Eigenvalues --- 0.01181 0.01247 0.01502 0.01880 0.02248 Eigenvalues --- 0.02268 0.02627 0.02736 0.02866 0.02956 Eigenvalues --- 0.03351 0.03482 0.03745 0.04127 0.04406 Eigenvalues --- 0.04626 0.05119 0.05166 0.06092 0.09938 Eigenvalues --- 0.10231 0.10500 0.10906 0.11420 0.11526 Eigenvalues --- 0.14964 0.15325 0.16064 0.25697 0.25755 Eigenvalues --- 0.26157 0.26322 0.26994 0.27028 0.27680 Eigenvalues --- 0.28125 0.31963 0.37358 0.40119 0.47046 Eigenvalues --- 0.50020 0.51288 0.52014 0.53593 0.54172 Eigenvalues --- 0.71304 Eigenvectors required to have negative eigenvalues: R17 R14 D19 D22 D9 1 -0.59007 -0.58607 -0.23202 -0.20388 0.17255 A31 D12 A28 D20 A22 1 0.17133 0.16985 0.11775 -0.09379 0.09180 RFO step: Lambda0=4.550453199D-07 Lambda=-1.75742659D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00541849 RMS(Int)= 0.00001753 Iteration 2 RMS(Cart)= 0.00001853 RMS(Int)= 0.00000349 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000349 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75776 0.00053 0.00000 0.00040 0.00040 2.75817 R2 2.75332 0.00025 0.00000 0.00046 0.00046 2.75378 R3 2.59796 -0.00042 0.00000 -0.00115 -0.00114 2.59682 R4 2.75418 0.00017 0.00000 -0.00012 -0.00012 2.75406 R5 2.59617 -0.00008 0.00000 0.00154 0.00153 2.59770 R6 2.56071 -0.00026 0.00000 -0.00045 -0.00045 2.56026 R7 2.05967 -0.00001 0.00000 -0.00004 -0.00004 2.05963 R8 2.73584 0.00024 0.00000 0.00040 0.00040 2.73624 R9 2.05890 -0.00001 0.00000 0.00000 0.00000 2.05890 R10 2.56101 -0.00036 0.00000 -0.00085 -0.00085 2.56016 R11 2.05890 -0.00001 0.00000 0.00002 0.00002 2.05892 R12 2.05970 -0.00001 0.00000 -0.00007 -0.00007 2.05964 R13 2.05227 0.00007 0.00000 -0.00004 -0.00004 2.05223 R14 4.46465 0.00018 0.00000 0.01253 0.01253 4.47718 R15 2.04825 0.00001 0.00000 0.00003 0.00003 2.04828 R16 2.05145 0.00003 0.00000 0.00040 0.00040 2.05185 R17 4.49219 -0.00001 0.00000 -0.01380 -0.01380 4.47839 R18 2.04860 -0.00003 0.00000 -0.00011 -0.00011 2.04849 R19 2.69454 -0.00010 0.00000 -0.00055 -0.00055 2.69399 R20 2.69073 -0.00008 0.00000 -0.00027 -0.00027 2.69046 A1 2.05932 -0.00008 0.00000 -0.00003 -0.00003 2.05929 A2 2.09092 0.00007 0.00000 -0.00016 -0.00016 2.09076 A3 2.11770 0.00001 0.00000 0.00095 0.00094 2.11864 A4 2.05865 -0.00007 0.00000 0.00015 0.00015 2.05880 A5 2.09224 0.00007 0.00000 0.00034 0.00033 2.09257 A6 2.11714 0.00001 0.00000 0.00040 0.00039 2.11754 A7 2.11962 -0.00004 0.00000 -0.00030 -0.00029 2.11933 A8 2.04424 0.00003 0.00000 0.00016 0.00016 2.04440 A9 2.11919 0.00001 0.00000 0.00014 0.00014 2.11933 A10 2.10441 0.00011 0.00000 0.00026 0.00026 2.10467 A11 2.12285 -0.00007 0.00000 -0.00009 -0.00009 2.12276 A12 2.05591 -0.00004 0.00000 -0.00016 -0.00016 2.05575 A13 2.10439 0.00010 0.00000 0.00024 0.00024 2.10463 A14 2.05600 -0.00004 0.00000 -0.00023 -0.00023 2.05577 A15 2.12279 -0.00006 0.00000 -0.00001 -0.00001 2.12278 A16 2.11943 -0.00003 0.00000 -0.00024 -0.00024 2.11919 A17 2.04439 0.00003 0.00000 0.00001 0.00001 2.04440 A18 2.11921 -0.00001 0.00000 0.00026 0.00026 2.11947 A19 2.16340 0.00013 0.00000 0.00342 0.00342 2.16682 A20 1.59895 -0.00019 0.00000 -0.00430 -0.00430 1.59466 A21 2.11582 -0.00003 0.00000 0.00018 0.00017 2.11599 A22 1.44918 0.00009 0.00000 -0.00111 -0.00110 1.44807 A23 1.95281 -0.00009 0.00000 -0.00226 -0.00227 1.95055 A24 1.97187 0.00013 0.00000 0.00267 0.00267 1.97455 A25 2.16917 -0.00002 0.00000 -0.00171 -0.00172 2.16744 A26 1.59495 -0.00024 0.00000 -0.00082 -0.00082 1.59413 A27 2.11428 0.00007 0.00000 0.00096 0.00097 2.11525 A28 1.43675 0.00018 0.00000 0.00720 0.00721 1.44396 A29 1.95168 -0.00005 0.00000 -0.00078 -0.00078 1.95090 A30 1.98077 0.00009 0.00000 -0.00202 -0.00202 1.97875 A31 1.27809 0.00014 0.00000 0.00051 0.00050 1.27858 A32 1.86288 0.00001 0.00000 0.00099 0.00099 1.86387 A33 1.98333 -0.00005 0.00000 0.00004 0.00004 1.98337 A34 1.86852 -0.00005 0.00000 0.00453 0.00453 1.87305 A35 1.98951 -0.00011 0.00000 -0.00901 -0.00901 1.98051 A36 2.24392 0.00008 0.00000 0.00225 0.00224 2.24617 D1 0.00477 -0.00002 0.00000 -0.00183 -0.00182 0.00295 D2 -2.95314 -0.00011 0.00000 -0.00716 -0.00716 -2.96030 D3 2.96219 0.00006 0.00000 0.00282 0.00282 2.96501 D4 0.00428 -0.00004 0.00000 -0.00251 -0.00251 0.00177 D5 -0.02818 0.00004 0.00000 0.00294 0.00294 -0.02524 D6 3.13186 0.00001 0.00000 0.00123 0.00123 3.13309 D7 -2.98263 -0.00004 0.00000 -0.00166 -0.00166 -2.98429 D8 0.17741 -0.00008 0.00000 -0.00337 -0.00337 0.17404 D9 0.64583 -0.00003 0.00000 -0.00162 -0.00162 0.64420 D10 -0.79727 0.00000 0.00000 0.00283 0.00284 -0.79443 D11 -2.86168 0.00000 0.00000 0.00253 0.00253 -2.85915 D12 -2.68624 0.00004 0.00000 0.00308 0.00308 -2.68316 D13 2.15385 0.00007 0.00000 0.00753 0.00754 2.16139 D14 0.08943 0.00007 0.00000 0.00723 0.00723 0.09666 D15 0.02133 -0.00002 0.00000 -0.00036 -0.00036 0.02097 D16 -3.13784 -0.00001 0.00000 0.00033 0.00033 -3.13752 D17 2.97648 0.00009 0.00000 0.00505 0.00505 2.98153 D18 -0.18269 0.00010 0.00000 0.00574 0.00574 -0.17695 D19 -0.63936 0.00004 0.00000 -0.00197 -0.00196 -0.64132 D20 0.78560 0.00009 0.00000 0.00633 0.00634 0.79194 D21 2.85753 0.00005 0.00000 0.00364 0.00364 2.86117 D22 2.69221 -0.00005 0.00000 -0.00746 -0.00746 2.68475 D23 -2.16602 0.00000 0.00000 0.00084 0.00085 -2.16517 D24 -0.09409 -0.00004 0.00000 -0.00186 -0.00186 -0.09595 D25 -0.02491 0.00002 0.00000 0.00155 0.00155 -0.02335 D26 3.12161 0.00001 0.00000 0.00089 0.00089 3.12250 D27 3.13502 0.00001 0.00000 0.00084 0.00084 3.13586 D28 -0.00166 0.00000 0.00000 0.00018 0.00018 -0.00148 D29 0.00106 0.00000 0.00000 -0.00048 -0.00048 0.00058 D30 -3.13607 0.00000 0.00000 -0.00081 -0.00081 -3.13689 D31 3.13792 0.00001 0.00000 0.00016 0.00016 3.13808 D32 0.00078 0.00001 0.00000 -0.00017 -0.00017 0.00061 D33 0.02588 -0.00003 0.00000 -0.00182 -0.00182 0.02405 D34 -3.13495 0.00000 0.00000 -0.00004 -0.00004 -3.13499 D35 -3.12035 -0.00003 0.00000 -0.00147 -0.00147 -3.12182 D36 0.00201 0.00001 0.00000 0.00031 0.00031 0.00232 D37 0.87769 0.00010 0.00000 0.00216 0.00217 0.87986 D38 2.67986 0.00007 0.00000 0.00690 0.00691 2.68676 D39 -1.03115 0.00016 0.00000 0.01194 0.01194 -1.01921 D40 -1.28684 -0.00006 0.00000 -0.00190 -0.00190 -1.28873 D41 0.51533 -0.00008 0.00000 0.00284 0.00284 0.51817 D42 3.08750 0.00000 0.00000 0.00788 0.00788 3.09538 D43 3.06145 0.00000 0.00000 0.00093 0.00094 3.06239 D44 -1.41957 -0.00003 0.00000 0.00568 0.00567 -1.41389 D45 1.15261 0.00006 0.00000 0.01071 0.01071 1.16332 D46 -0.87610 -0.00004 0.00000 -0.00233 -0.00232 -0.87843 D47 -2.67088 -0.00009 0.00000 -0.00243 -0.00243 -2.67330 D48 1.02488 -0.00002 0.00000 -0.00060 -0.00060 1.02428 D49 1.29549 -0.00003 0.00000 -0.00439 -0.00439 1.29111 D50 -0.49928 -0.00009 0.00000 -0.00449 -0.00449 -0.50377 D51 -3.08671 -0.00001 0.00000 -0.00266 -0.00266 -3.08937 D52 -3.05891 -0.00001 0.00000 -0.00230 -0.00230 -3.06121 D53 1.42950 -0.00007 0.00000 -0.00240 -0.00241 1.42710 D54 -1.15793 0.00001 0.00000 -0.00057 -0.00058 -1.15850 Item Value Threshold Converged? Maximum Force 0.000532 0.000450 NO RMS Force 0.000109 0.000300 YES Maximum Displacement 0.035197 0.001800 NO RMS Displacement 0.005418 0.001200 NO Predicted change in Energy=-8.578110D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.794464 0.716549 -0.462336 2 6 0 -0.806007 -0.742310 -0.418632 3 6 0 -1.993265 -1.400676 0.111417 4 6 0 -3.067841 -0.689633 0.530061 5 6 0 -3.055259 0.757680 0.488709 6 6 0 -1.968971 1.424797 0.030066 7 6 0 0.371822 1.381631 -0.755264 8 6 0 0.349128 -1.444409 -0.668358 9 1 0 -1.985914 -2.490146 0.141468 10 1 0 -3.963811 -1.179103 0.910485 11 1 0 -3.942177 1.283596 0.840666 12 1 0 -1.942195 2.513925 -0.001466 13 1 0 1.108345 1.033388 -1.473345 14 1 0 1.094037 -1.152252 -1.402320 15 16 0 1.597745 0.003607 0.731803 16 8 0 2.944412 -0.010995 0.264256 17 8 0 1.121540 0.045673 2.072873 18 1 0 0.483620 2.439215 -0.545836 19 1 0 0.440603 -2.489833 -0.396680 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459559 0.000000 3 C 2.499792 1.457387 0.000000 4 C 2.851393 2.453301 1.354829 0.000000 5 C 2.453033 2.851731 2.434889 1.447958 0.000000 6 C 1.457237 2.500034 2.826749 2.434815 1.354777 7 C 1.374177 2.451883 3.753133 4.215860 3.698874 8 C 2.453566 1.374643 2.469163 3.698862 4.216379 9 H 3.473762 2.181930 1.089909 2.136217 3.436924 10 H 3.939910 3.453848 2.137910 1.089525 2.180479 11 H 3.453614 3.940265 3.396377 2.180497 1.089534 12 H 2.181800 3.473905 3.916562 3.436914 2.136254 13 H 2.177891 2.816073 4.249250 4.941960 4.610994 14 H 2.818231 2.178500 3.447397 4.611870 4.943733 15 S 2.767113 2.767295 3.905412 4.721120 4.719975 16 O 3.877686 3.881598 5.131786 6.056269 6.052875 17 O 3.247835 3.247146 3.954902 4.524584 4.523514 18 H 2.146636 3.435319 4.616460 4.853876 4.052346 19 H 3.436653 2.146707 2.714431 4.050771 4.852968 6 7 8 9 10 6 C 0.000000 7 C 2.469396 0.000000 8 C 3.754161 2.827467 0.000000 9 H 3.916564 4.621006 2.683618 0.000000 10 H 3.396295 5.303752 4.600498 2.494454 0.000000 11 H 2.137885 4.600781 5.304193 4.307780 2.463783 12 H 1.089913 2.684209 4.622047 5.006303 4.307788 13 H 3.447219 1.085993 2.713650 4.959571 6.025324 14 H 4.251462 2.713087 1.085792 3.695854 5.561620 15 S 3.903034 2.369220 2.369862 4.405668 5.688729 16 O 5.124224 3.097910 3.108045 5.519907 7.036024 17 O 3.953012 3.216399 3.214236 4.451626 5.358360 18 H 2.715862 1.083901 3.887883 5.556040 5.915466 19 H 4.616544 3.888643 1.084014 2.485475 4.777610 11 12 13 14 15 11 H 0.000000 12 H 2.494559 0.000000 13 H 5.561027 3.696514 0.000000 14 H 6.027254 4.962051 2.186841 0.000000 15 S 5.686911 4.401199 2.482467 2.478752 0.000000 16 O 7.030883 5.506792 2.735166 2.739312 1.425597 17 O 5.356493 4.447654 3.681226 3.675969 1.423731 18 H 4.779699 2.487267 1.796358 3.742300 2.967460 19 H 5.914266 5.556214 3.744085 1.796499 2.971480 16 17 18 19 16 O 0.000000 17 O 2.568496 0.000000 18 H 3.565848 3.604667 0.000000 19 H 3.584764 3.604325 4.931491 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.655577 0.729362 -0.646107 2 6 0 -0.657132 -0.730196 -0.645326 3 6 0 -1.804804 -1.411973 -0.060511 4 6 0 -2.853882 -0.720915 0.446869 5 6 0 -2.851083 0.727040 0.448023 6 6 0 -1.799648 1.414771 -0.058861 7 6 0 0.486301 1.410718 -0.992851 8 6 0 0.483101 -1.416745 -0.989079 9 1 0 -1.790192 -2.501779 -0.063528 10 1 0 -3.721267 -1.227477 0.868891 11 1 0 -3.716245 1.236299 0.871383 12 1 0 -1.780296 2.504512 -0.059509 13 1 0 1.177086 1.088819 -1.766529 14 1 0 1.178091 -1.098012 -1.760015 15 16 0 1.811591 -0.002160 0.371182 16 8 0 3.125649 0.006200 -0.181546 17 8 0 1.421942 -0.002889 1.740555 18 1 0 0.606068 2.462406 -0.759504 19 1 0 0.596902 -2.469075 -0.755120 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0044001 0.7009496 0.6545433 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 337.6930498110 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\ksg115\Desktop\Y3 Comp Lab\Exercise 3\chelotropic\chelo opt pm6 TS berny.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999971 -0.007560 0.000457 -0.000948 Ang= -0.87 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.400475546104E-02 A.U. after 15 cycles NFock= 14 Conv=0.82D-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 0.000331378 0.000162418 -0.000046001 2 6 0.000346846 -0.000681954 -0.000203822 3 6 0.000018006 -0.000086598 0.000101997 4 6 -0.000051953 -0.000052218 -0.000025154 5 6 -0.000092712 0.000013178 0.000021002 6 6 0.000034344 0.000148290 0.000063644 7 6 -0.000030356 0.000057669 -0.000036539 8 6 -0.000450408 0.000310226 -0.000015757 9 1 0.000018983 -0.000001110 0.000038487 10 1 -0.000011491 0.000001120 -0.000012296 11 1 -0.000010154 -0.000002406 -0.000003451 12 1 0.000004947 0.000004154 0.000003881 13 1 0.000014651 -0.000071789 0.000151395 14 1 -0.000027232 0.000036644 -0.000009884 15 16 -0.000043623 0.000195575 -0.000124546 16 8 0.000025561 -0.000123047 0.000066339 17 8 0.000040052 -0.000007560 0.000092539 18 1 -0.000078008 0.000061401 -0.000058245 19 1 -0.000038831 0.000036006 -0.000003587 ------------------------------------------------------------------- Cartesian Forces: Max 0.000681954 RMS 0.000149020 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000574571 RMS 0.000076969 Search for a saddle point. Step number 17 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 12 13 14 15 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06476 0.00412 0.00541 0.00786 0.01121 Eigenvalues --- 0.01190 0.01245 0.01615 0.01876 0.02193 Eigenvalues --- 0.02303 0.02639 0.02744 0.02951 0.03008 Eigenvalues --- 0.03293 0.03484 0.03791 0.03987 0.04398 Eigenvalues --- 0.04610 0.05113 0.05178 0.06180 0.10026 Eigenvalues --- 0.10280 0.10519 0.10906 0.11424 0.11532 Eigenvalues --- 0.14969 0.15323 0.16086 0.25701 0.25757 Eigenvalues --- 0.26159 0.26320 0.27003 0.27030 0.27682 Eigenvalues --- 0.28125 0.32050 0.37366 0.40253 0.47129 Eigenvalues --- 0.50020 0.51293 0.52030 0.53600 0.54173 Eigenvalues --- 0.71370 Eigenvectors required to have negative eigenvalues: R14 R17 D19 D22 D9 1 -0.59779 -0.57715 -0.22885 -0.19378 0.17968 D12 A31 A28 A22 D20 1 0.17050 0.16985 0.11121 0.09971 -0.09941 RFO step: Lambda0=2.760853770D-07 Lambda=-4.93045992D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00189108 RMS(Int)= 0.00000218 Iteration 2 RMS(Cart)= 0.00000247 RMS(Int)= 0.00000100 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000100 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75817 0.00028 0.00000 0.00082 0.00082 2.75899 R2 2.75378 0.00011 0.00000 -0.00006 -0.00006 2.75372 R3 2.59682 -0.00012 0.00000 0.00020 0.00020 2.59702 R4 2.75406 0.00007 0.00000 -0.00031 -0.00031 2.75375 R5 2.59770 -0.00057 0.00000 -0.00138 -0.00138 2.59632 R6 2.56026 0.00007 0.00000 0.00036 0.00036 2.56062 R7 2.05963 0.00000 0.00000 -0.00004 -0.00004 2.05959 R8 2.73624 0.00011 0.00000 -0.00017 -0.00017 2.73607 R9 2.05890 0.00000 0.00000 0.00001 0.00001 2.05892 R10 2.56016 0.00014 0.00000 0.00050 0.00050 2.56066 R11 2.05892 0.00001 0.00000 -0.00001 -0.00001 2.05892 R12 2.05964 0.00000 0.00000 -0.00004 -0.00004 2.05959 R13 2.05223 -0.00007 0.00000 -0.00021 -0.00021 2.05202 R14 4.47718 -0.00004 0.00000 -0.00024 -0.00024 4.47693 R15 2.04828 0.00004 0.00000 0.00009 0.00009 2.04837 R16 2.05185 0.00000 0.00000 0.00009 0.00009 2.05194 R17 4.47839 0.00009 0.00000 -0.00407 -0.00407 4.47432 R18 2.04849 -0.00004 0.00000 0.00012 0.00012 2.04861 R19 2.69399 0.00000 0.00000 0.00015 0.00015 2.69413 R20 2.69046 0.00007 0.00000 0.00023 0.00023 2.69070 A1 2.05929 -0.00003 0.00000 -0.00020 -0.00020 2.05909 A2 2.09076 0.00005 0.00000 0.00081 0.00081 2.09157 A3 2.11864 -0.00002 0.00000 -0.00044 -0.00044 2.11821 A4 2.05880 0.00002 0.00000 0.00022 0.00022 2.05902 A5 2.09257 -0.00006 0.00000 -0.00145 -0.00145 2.09112 A6 2.11754 0.00004 0.00000 0.00124 0.00124 2.11878 A7 2.11933 -0.00002 0.00000 -0.00018 -0.00018 2.11914 A8 2.04440 0.00001 0.00000 0.00006 0.00007 2.04446 A9 2.11933 0.00001 0.00000 0.00011 0.00011 2.11945 A10 2.10467 0.00003 0.00000 0.00008 0.00008 2.10475 A11 2.12276 -0.00001 0.00000 -0.00006 -0.00006 2.12270 A12 2.05575 -0.00002 0.00000 -0.00002 -0.00002 2.05573 A13 2.10463 0.00003 0.00000 0.00011 0.00011 2.10474 A14 2.05577 -0.00002 0.00000 -0.00002 -0.00002 2.05575 A15 2.12278 -0.00001 0.00000 -0.00009 -0.00009 2.12269 A16 2.11919 -0.00003 0.00000 -0.00009 -0.00009 2.11910 A17 2.04440 0.00001 0.00000 0.00016 0.00016 2.04456 A18 2.11947 0.00002 0.00000 -0.00007 -0.00007 2.11940 A19 2.16682 -0.00006 0.00000 -0.00105 -0.00105 2.16576 A20 1.59466 -0.00005 0.00000 -0.00107 -0.00107 1.59358 A21 2.11599 0.00003 0.00000 0.00001 0.00001 2.11600 A22 1.44807 -0.00005 0.00000 -0.00356 -0.00356 1.44451 A23 1.95055 0.00003 0.00000 0.00145 0.00146 1.95200 A24 1.97455 0.00007 0.00000 0.00327 0.00327 1.97781 A25 2.16744 0.00004 0.00000 0.00106 0.00106 2.16851 A26 1.59413 0.00006 0.00000 0.00049 0.00049 1.59462 A27 2.11525 -0.00008 0.00000 -0.00114 -0.00114 2.11411 A28 1.44396 -0.00001 0.00000 0.00205 0.00205 1.44602 A29 1.95090 0.00003 0.00000 -0.00037 -0.00037 1.95053 A30 1.97875 -0.00002 0.00000 -0.00085 -0.00085 1.97790 A31 1.27858 -0.00003 0.00000 0.00038 0.00038 1.27897 A32 1.86387 0.00004 0.00000 0.00057 0.00057 1.86444 A33 1.98337 0.00007 0.00000 0.00201 0.00201 1.98538 A34 1.87305 0.00001 0.00000 -0.00130 -0.00130 1.87175 A35 1.98051 0.00000 0.00000 0.00034 0.00034 1.98084 A36 2.24617 -0.00007 0.00000 -0.00120 -0.00120 2.24496 D1 0.00295 -0.00004 0.00000 -0.00189 -0.00189 0.00105 D2 -2.96030 -0.00003 0.00000 -0.00213 -0.00213 -2.96243 D3 2.96501 -0.00002 0.00000 -0.00086 -0.00086 2.96416 D4 0.00177 -0.00001 0.00000 -0.00110 -0.00110 0.00067 D5 -0.02524 0.00000 0.00000 -0.00020 -0.00020 -0.02544 D6 3.13309 0.00001 0.00000 0.00001 0.00001 3.13310 D7 -2.98429 -0.00002 0.00000 -0.00139 -0.00139 -2.98568 D8 0.17404 -0.00001 0.00000 -0.00117 -0.00117 0.17286 D9 0.64420 -0.00011 0.00000 -0.00402 -0.00402 0.64018 D10 -0.79443 -0.00002 0.00000 0.00095 0.00095 -0.79348 D11 -2.85915 -0.00008 0.00000 -0.00229 -0.00229 -2.86144 D12 -2.68316 -0.00010 0.00000 -0.00292 -0.00292 -2.68608 D13 2.16139 0.00000 0.00000 0.00205 0.00205 2.16344 D14 0.09666 -0.00006 0.00000 -0.00119 -0.00119 0.09547 D15 0.02097 0.00006 0.00000 0.00298 0.00298 0.02395 D16 -3.13752 0.00004 0.00000 0.00285 0.00285 -3.13467 D17 2.98153 0.00004 0.00000 0.00293 0.00293 2.98447 D18 -0.17695 0.00002 0.00000 0.00280 0.00280 -0.17416 D19 -0.64132 -0.00001 0.00000 -0.00143 -0.00143 -0.64275 D20 0.79194 0.00001 0.00000 0.00132 0.00132 0.79326 D21 2.86117 0.00001 0.00000 0.00022 0.00022 2.86139 D22 2.68475 0.00000 0.00000 -0.00156 -0.00156 2.68320 D23 -2.16517 0.00002 0.00000 0.00119 0.00119 -2.16398 D24 -0.09595 0.00002 0.00000 0.00009 0.00009 -0.09586 D25 -0.02335 -0.00004 0.00000 -0.00192 -0.00192 -0.02527 D26 3.12250 -0.00003 0.00000 -0.00173 -0.00173 3.12077 D27 3.13586 -0.00001 0.00000 -0.00177 -0.00177 3.13409 D28 -0.00148 -0.00001 0.00000 -0.00159 -0.00159 -0.00306 D29 0.00058 -0.00001 0.00000 -0.00030 -0.00030 0.00028 D30 -3.13689 0.00000 0.00000 -0.00012 -0.00012 -3.13700 D31 3.13808 -0.00001 0.00000 -0.00048 -0.00048 3.13760 D32 0.00061 0.00000 0.00000 -0.00030 -0.00030 0.00031 D33 0.02405 0.00002 0.00000 0.00135 0.00135 0.02541 D34 -3.13499 0.00001 0.00000 0.00113 0.00113 -3.13386 D35 -3.12182 0.00001 0.00000 0.00116 0.00116 -3.12066 D36 0.00232 0.00000 0.00000 0.00094 0.00094 0.00326 D37 0.87986 -0.00007 0.00000 -0.00017 -0.00017 0.87969 D38 2.68676 -0.00007 0.00000 -0.00161 -0.00161 2.68515 D39 -1.01921 -0.00004 0.00000 -0.00035 -0.00034 -1.01955 D40 -1.28873 -0.00002 0.00000 0.00055 0.00054 -1.28819 D41 0.51817 -0.00003 0.00000 -0.00090 -0.00090 0.51727 D42 3.09538 0.00000 0.00000 0.00037 0.00037 3.09575 D43 3.06239 -0.00004 0.00000 0.00033 0.00033 3.06272 D44 -1.41389 -0.00004 0.00000 -0.00111 -0.00111 -1.41500 D45 1.16332 -0.00001 0.00000 0.00016 0.00016 1.16348 D46 -0.87843 -0.00008 0.00000 -0.00139 -0.00139 -0.87982 D47 -2.67330 -0.00012 0.00000 -0.00241 -0.00241 -2.67571 D48 1.02428 -0.00002 0.00000 0.00091 0.00091 1.02519 D49 1.29111 -0.00005 0.00000 -0.00050 -0.00050 1.29060 D50 -0.50377 -0.00008 0.00000 -0.00152 -0.00152 -0.50529 D51 -3.08937 0.00002 0.00000 0.00179 0.00179 -3.08758 D52 -3.06121 -0.00002 0.00000 -0.00008 -0.00008 -3.06129 D53 1.42710 -0.00005 0.00000 -0.00110 -0.00110 1.42600 D54 -1.15850 0.00004 0.00000 0.00222 0.00222 -1.15628 Item Value Threshold Converged? Maximum Force 0.000575 0.000450 NO RMS Force 0.000077 0.000300 YES Maximum Displacement 0.008669 0.001800 NO RMS Displacement 0.001891 0.001200 NO Predicted change in Energy=-2.327914D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.794063 0.716900 -0.461516 2 6 0 -0.805800 -0.742387 -0.417682 3 6 0 -1.992370 -1.400738 0.113467 4 6 0 -3.067936 -0.689591 0.530010 5 6 0 -3.055938 0.757598 0.487327 6 6 0 -1.969044 1.425042 0.029809 7 6 0 0.371833 1.382832 -0.754567 8 6 0 0.349276 -1.442614 -0.668913 9 1 0 -1.983918 -2.490107 0.146055 10 1 0 -3.964158 -1.179087 0.909828 11 1 0 -3.943621 1.283422 0.837478 12 1 0 -1.942497 2.514155 -0.001648 13 1 0 1.109454 1.032454 -1.470312 14 1 0 1.092953 -1.150940 -1.404387 15 16 0 1.597091 0.002815 0.730994 16 8 0 2.943616 -0.013980 0.262879 17 8 0 1.123062 0.042048 2.073052 18 1 0 0.482231 2.440972 -0.546967 19 1 0 0.441176 -2.488091 -0.397340 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459992 0.000000 3 C 2.500188 1.457222 0.000000 4 C 2.851639 2.453196 1.355021 0.000000 5 C 2.453170 2.851687 2.435028 1.447868 0.000000 6 C 1.457205 2.500227 2.827115 2.435044 1.355044 7 C 1.374284 2.452930 3.753825 4.216289 3.699032 8 C 2.452292 1.373912 2.469247 3.698892 4.215840 9 H 3.474161 2.181808 1.089889 2.136440 3.437045 10 H 3.940159 3.453725 2.138052 1.089532 2.180394 11 H 3.453701 3.940210 3.396511 2.180400 1.089531 12 H 2.181859 3.474224 3.916903 3.437043 2.136432 13 H 2.177297 2.815366 4.248541 4.941389 4.610683 14 H 2.817563 2.178478 3.447536 4.611696 4.943117 15 S 2.765793 2.765622 3.903272 4.720413 4.720143 16 O 3.876748 3.879673 5.129267 6.055293 6.053129 17 O 3.248819 3.246476 3.953166 4.525566 4.526652 18 H 2.146777 3.436497 4.617203 4.854276 4.052426 19 H 3.435390 2.145425 2.713929 4.050735 4.852520 6 7 8 9 10 6 C 0.000000 7 C 2.469156 0.000000 8 C 3.753168 2.826833 0.000000 9 H 3.916903 4.621725 2.684252 0.000000 10 H 3.396528 5.304193 4.600824 2.494689 0.000000 11 H 2.138070 4.600830 5.303720 4.307902 2.463657 12 H 1.089891 2.683823 4.620983 5.006613 4.307893 13 H 3.446975 1.085882 2.710364 4.958834 6.024743 14 H 4.250698 2.713353 1.085841 3.696536 5.561543 15 S 3.902782 2.369091 2.367709 4.402321 5.688265 16 O 5.124386 3.098443 3.104808 5.515926 7.035152 17 O 3.955836 3.218303 3.212684 4.447297 5.359484 18 H 2.715425 1.083950 3.887774 5.556772 5.915865 19 H 4.615651 3.887990 1.084076 2.485229 4.777986 11 12 13 14 15 11 H 0.000000 12 H 2.494661 0.000000 13 H 5.560796 3.696866 0.000000 14 H 6.026538 4.961307 2.184452 0.000000 15 S 5.687775 4.401395 2.478647 2.478943 0.000000 16 O 7.031889 5.507772 2.731872 2.738139 1.425674 17 O 5.360871 4.451219 3.679200 3.676508 1.423855 18 H 4.779621 2.486369 1.797192 3.742992 2.969968 19 H 5.914012 5.555263 3.740602 1.796366 2.968820 16 17 18 19 16 O 0.000000 17 O 2.567933 0.000000 18 H 3.569462 3.609710 0.000000 19 H 3.580408 3.601307 4.931505 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.655475 0.731487 -0.643307 2 6 0 -0.656290 -0.728502 -0.646356 3 6 0 -1.802865 -1.412602 -0.062516 4 6 0 -2.853581 -0.723421 0.444541 5 6 0 -2.852366 0.724441 0.448326 6 6 0 -1.800612 1.414503 -0.055433 7 6 0 0.485623 1.415353 -0.988095 8 6 0 0.484263 -1.411476 -0.993226 9 1 0 -1.786303 -2.502359 -0.066020 10 1 0 -3.721001 -1.231682 0.864463 11 1 0 -3.718794 1.231964 0.871173 12 1 0 -1.782174 2.504236 -0.053036 13 1 0 1.177988 1.093788 -1.760343 14 1 0 1.177849 -1.090659 -1.764632 15 16 0 1.810846 -0.002328 0.370786 16 8 0 3.124819 0.006185 -0.182340 17 8 0 1.423236 -0.009862 1.740846 18 1 0 0.603171 2.467084 -0.753595 19 1 0 0.599113 -2.464412 -0.762236 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0049718 0.7010957 0.6546203 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 337.7098900530 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\ksg115\Desktop\Y3 Comp Lab\Exercise 3\chelotropic\chelo opt pm6 TS berny.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001520 -0.000006 -0.000190 Ang= -0.18 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.400329520647E-02 A.U. after 15 cycles NFock= 14 Conv=0.42D-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 0.000101832 0.000139453 -0.000053130 2 6 -0.000175227 0.000304642 -0.000113926 3 6 -0.000140073 0.000023216 0.000129673 4 6 0.000094897 -0.000148963 -0.000073686 5 6 0.000119270 0.000157387 -0.000080961 6 6 -0.000203460 -0.000036620 0.000127367 7 6 -0.000166931 -0.000223295 0.000064791 8 6 0.000191710 -0.000367812 -0.000042117 9 1 -0.000006653 -0.000003066 0.000011753 10 1 0.000006811 -0.000004153 0.000008452 11 1 0.000006897 0.000003899 0.000010465 12 1 -0.000006168 0.000000711 -0.000004088 13 1 0.000049713 0.000106195 -0.000040657 14 1 -0.000039164 0.000076918 -0.000007481 15 16 0.000104258 0.000108126 0.000081267 16 8 0.000038566 -0.000088796 0.000029970 17 8 -0.000003790 0.000015131 0.000021890 18 1 -0.000023280 -0.000020033 -0.000044316 19 1 0.000050792 -0.000042937 -0.000025268 ------------------------------------------------------------------- Cartesian Forces: Max 0.000367812 RMS 0.000108786 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000323488 RMS 0.000052050 Search for a saddle point. Step number 18 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 12 13 14 15 16 17 18 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06359 0.00035 0.00499 0.00669 0.01179 Eigenvalues --- 0.01189 0.01261 0.01613 0.01901 0.02110 Eigenvalues --- 0.02288 0.02647 0.02743 0.02934 0.02968 Eigenvalues --- 0.03284 0.03505 0.03813 0.04013 0.04411 Eigenvalues --- 0.04786 0.05116 0.05218 0.06188 0.10267 Eigenvalues --- 0.10411 0.10561 0.10906 0.11424 0.11556 Eigenvalues --- 0.14984 0.15331 0.16133 0.25725 0.25761 Eigenvalues --- 0.26178 0.26324 0.27026 0.27038 0.27683 Eigenvalues --- 0.28125 0.32243 0.37748 0.40501 0.47334 Eigenvalues --- 0.50021 0.51292 0.52092 0.53645 0.54173 Eigenvalues --- 0.71416 Eigenvectors required to have negative eigenvalues: R14 R17 D19 D9 D12 1 -0.62787 -0.52470 -0.21513 0.21273 0.18952 D22 A31 A22 D20 D21 1 -0.17250 0.16690 0.13354 -0.11846 -0.09653 RFO step: Lambda0=2.721810113D-07 Lambda=-8.66606367D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02058826 RMS(Int)= 0.00018664 Iteration 2 RMS(Cart)= 0.00022533 RMS(Int)= 0.00006746 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00006746 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75899 -0.00001 0.00000 -0.00261 -0.00255 2.75643 R2 2.75372 0.00010 0.00000 0.00088 0.00089 2.75461 R3 2.59702 -0.00012 0.00000 -0.00116 -0.00110 2.59592 R4 2.75375 0.00008 0.00000 -0.00071 -0.00073 2.75302 R5 2.59632 0.00032 0.00000 0.01053 0.01053 2.60685 R6 2.56062 -0.00013 0.00000 -0.00093 -0.00094 2.55967 R7 2.05959 0.00000 0.00000 -0.00004 -0.00004 2.05955 R8 2.73607 0.00009 0.00000 0.00069 0.00071 2.73678 R9 2.05892 0.00000 0.00000 0.00006 0.00006 2.05898 R10 2.56066 -0.00016 0.00000 -0.00166 -0.00164 2.55902 R11 2.05892 0.00000 0.00000 0.00008 0.00008 2.05899 R12 2.05959 0.00000 0.00000 -0.00025 -0.00025 2.05935 R13 2.05202 0.00003 0.00000 -0.00054 -0.00054 2.05148 R14 4.47693 0.00011 0.00000 0.03566 0.03559 4.51253 R15 2.04837 -0.00003 0.00000 -0.00111 -0.00111 2.04726 R16 2.05194 0.00000 0.00000 0.00115 0.00115 2.05309 R17 4.47432 0.00012 0.00000 -0.05887 -0.05888 4.41544 R18 2.04861 0.00004 0.00000 0.00015 0.00015 2.04876 R19 2.69413 0.00003 0.00000 0.00075 0.00075 2.69488 R20 2.69070 0.00002 0.00000 0.00134 0.00134 2.69204 A1 2.05909 -0.00001 0.00000 0.00095 0.00086 2.05995 A2 2.09157 -0.00003 0.00000 -0.00375 -0.00371 2.08786 A3 2.11821 0.00004 0.00000 0.00429 0.00431 2.12251 A4 2.05902 -0.00001 0.00000 0.00064 0.00058 2.05960 A5 2.09112 0.00003 0.00000 -0.00109 -0.00108 2.09004 A6 2.11878 -0.00002 0.00000 -0.00040 -0.00037 2.11841 A7 2.11914 -0.00001 0.00000 -0.00147 -0.00155 2.11759 A8 2.04446 0.00001 0.00000 0.00116 0.00120 2.04566 A9 2.11945 -0.00001 0.00000 0.00035 0.00039 2.11984 A10 2.10475 0.00002 0.00000 0.00057 0.00052 2.10526 A11 2.12270 -0.00001 0.00000 -0.00007 -0.00005 2.12264 A12 2.05573 0.00000 0.00000 -0.00052 -0.00049 2.05524 A13 2.10474 0.00001 0.00000 0.00031 0.00029 2.10503 A14 2.05575 0.00000 0.00000 -0.00054 -0.00054 2.05521 A15 2.12269 -0.00001 0.00000 0.00022 0.00023 2.12292 A16 2.11910 0.00000 0.00000 -0.00162 -0.00164 2.11746 A17 2.04456 0.00001 0.00000 0.00018 0.00019 2.04475 A18 2.11940 0.00000 0.00000 0.00142 0.00143 2.12083 A19 2.16576 0.00008 0.00000 0.00535 0.00518 2.17094 A20 1.59358 0.00007 0.00000 -0.00721 -0.00715 1.58643 A21 2.11600 -0.00006 0.00000 -0.00095 -0.00095 2.11505 A22 1.44451 0.00001 0.00000 -0.01736 -0.01729 1.42722 A23 1.95200 -0.00004 0.00000 -0.00181 -0.00169 1.95031 A24 1.97781 -0.00001 0.00000 0.01880 0.01879 1.99660 A25 2.16851 -0.00007 0.00000 -0.01180 -0.01214 2.15636 A26 1.59462 -0.00005 0.00000 0.00656 0.00658 1.60120 A27 2.11411 0.00006 0.00000 0.00205 0.00206 2.11617 A28 1.44602 0.00001 0.00000 0.02601 0.02628 1.47229 A29 1.95053 0.00001 0.00000 0.00219 0.00222 1.95275 A30 1.97790 0.00001 0.00000 -0.01323 -0.01327 1.96463 A31 1.27897 -0.00002 0.00000 0.00139 0.00130 1.28027 A32 1.86444 0.00007 0.00000 0.01853 0.01855 1.88299 A33 1.98538 -0.00002 0.00000 0.00123 0.00117 1.98655 A34 1.87175 -0.00003 0.00000 -0.00004 -0.00009 1.87166 A35 1.98084 0.00002 0.00000 -0.01017 -0.01021 1.97063 A36 2.24496 -0.00002 0.00000 -0.00638 -0.00661 2.23835 D1 0.00105 -0.00001 0.00000 -0.01717 -0.01715 -0.01609 D2 -2.96243 0.00001 0.00000 -0.01186 -0.01185 -2.97428 D3 2.96416 -0.00001 0.00000 -0.00751 -0.00748 2.95668 D4 0.00067 0.00001 0.00000 -0.00220 -0.00218 -0.00150 D5 -0.02544 -0.00001 0.00000 -0.00222 -0.00223 -0.02767 D6 3.13310 0.00000 0.00000 -0.00112 -0.00111 3.13199 D7 -2.98568 0.00000 0.00000 -0.01116 -0.01123 -2.99691 D8 0.17286 0.00001 0.00000 -0.01006 -0.01011 0.16275 D9 0.64018 0.00005 0.00000 -0.01482 -0.01483 0.62535 D10 -0.79348 -0.00001 0.00000 0.01145 0.01147 -0.78202 D11 -2.86144 -0.00003 0.00000 -0.00612 -0.00614 -2.86758 D12 -2.68608 0.00004 0.00000 -0.00521 -0.00520 -2.69129 D13 2.16344 -0.00002 0.00000 0.02106 0.02109 2.18453 D14 0.09547 -0.00004 0.00000 0.00348 0.00349 0.09896 D15 0.02395 0.00002 0.00000 0.02739 0.02736 0.05131 D16 -3.13467 0.00001 0.00000 0.02983 0.02982 -3.10485 D17 2.98447 0.00000 0.00000 0.02192 0.02189 3.00636 D18 -0.17416 0.00000 0.00000 0.02436 0.02435 -0.14980 D19 -0.64275 0.00001 0.00000 -0.02374 -0.02363 -0.66638 D20 0.79326 -0.00001 0.00000 0.01307 0.01311 0.80637 D21 2.86139 -0.00001 0.00000 0.00223 0.00225 2.86363 D22 2.68320 0.00003 0.00000 -0.01835 -0.01824 2.66495 D23 -2.16398 0.00001 0.00000 0.01846 0.01850 -2.14548 D24 -0.09586 0.00001 0.00000 0.00762 0.00764 -0.08822 D25 -0.02527 -0.00001 0.00000 -0.01766 -0.01765 -0.04292 D26 3.12077 0.00000 0.00000 -0.01268 -0.01267 3.10810 D27 3.13409 -0.00001 0.00000 -0.02022 -0.02023 3.11386 D28 -0.00306 0.00000 0.00000 -0.01524 -0.01524 -0.01831 D29 0.00028 0.00000 0.00000 -0.00284 -0.00282 -0.00254 D30 -3.13700 0.00001 0.00000 0.00030 0.00030 -3.13670 D31 3.13760 -0.00001 0.00000 -0.00763 -0.00762 3.12998 D32 0.00031 0.00000 0.00000 -0.00449 -0.00450 -0.00418 D33 0.02541 0.00001 0.00000 0.01270 0.01269 0.03809 D34 -3.13386 0.00001 0.00000 0.01154 0.01151 -3.12236 D35 -3.12066 0.00000 0.00000 0.00944 0.00944 -3.11122 D36 0.00326 -0.00001 0.00000 0.00828 0.00826 0.01152 D37 0.87969 0.00006 0.00000 0.00451 0.00451 0.88420 D38 2.68515 0.00001 0.00000 0.00041 0.00040 2.68555 D39 -1.01955 0.00003 0.00000 0.01545 0.01553 -1.00403 D40 -1.28819 -0.00001 0.00000 -0.00290 -0.00301 -1.29120 D41 0.51727 -0.00006 0.00000 -0.00700 -0.00712 0.51015 D42 3.09575 -0.00003 0.00000 0.00804 0.00800 3.10375 D43 3.06272 0.00003 0.00000 0.00573 0.00575 3.06847 D44 -1.41500 -0.00002 0.00000 0.00163 0.00164 -1.41337 D45 1.16348 0.00000 0.00000 0.01667 0.01676 1.18023 D46 -0.87982 0.00007 0.00000 -0.00202 -0.00203 -0.88185 D47 -2.67571 -0.00001 0.00000 -0.02227 -0.02227 -2.69799 D48 1.02519 0.00003 0.00000 0.00152 0.00142 1.02661 D49 1.29060 0.00001 0.00000 -0.01630 -0.01615 1.27445 D50 -0.50529 -0.00007 0.00000 -0.03655 -0.03640 -0.54169 D51 -3.08758 -0.00003 0.00000 -0.01276 -0.01270 -3.10028 D52 -3.06129 0.00002 0.00000 -0.00354 -0.00352 -3.06481 D53 1.42600 -0.00006 0.00000 -0.02380 -0.02376 1.40223 D54 -1.15628 -0.00002 0.00000 0.00000 -0.00007 -1.15635 Item Value Threshold Converged? Maximum Force 0.000323 0.000450 YES RMS Force 0.000052 0.000300 YES Maximum Displacement 0.091238 0.001800 NO RMS Displacement 0.020592 0.001200 NO Predicted change in Energy=-4.338004D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.797532 0.726508 -0.457102 2 6 0 -0.802960 -0.731400 -0.411144 3 6 0 -1.980352 -1.394278 0.133565 4 6 0 -3.065507 -0.687878 0.531268 5 6 0 -3.065075 0.759254 0.474590 6 6 0 -1.978564 1.431405 0.025701 7 6 0 0.366485 1.392172 -0.755457 8 6 0 0.359001 -1.428738 -0.669106 9 1 0 -1.956316 -2.482186 0.194336 10 1 0 -3.960235 -1.180574 0.910566 11 1 0 -3.961017 1.280466 0.810435 12 1 0 -1.955641 2.520446 -0.006554 13 1 0 1.111142 1.038639 -1.461874 14 1 0 1.079716 -1.135192 -1.427244 15 16 0 1.597788 -0.020602 0.724460 16 8 0 2.949106 -0.058824 0.270423 17 8 0 1.118199 -0.005985 2.065791 18 1 0 0.473902 2.451507 -0.555598 19 1 0 0.459207 -2.474040 -0.399489 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.458642 0.000000 3 C 2.499136 1.456834 0.000000 4 C 2.849749 2.451357 1.354522 0.000000 5 C 2.451708 2.850217 2.435287 1.448242 0.000000 6 C 1.457675 2.500121 2.827741 2.434831 1.354176 7 C 1.373704 2.448615 3.749975 4.214361 3.699893 8 C 2.455116 1.379485 2.473468 3.703650 4.221332 9 H 3.473163 2.182220 1.089869 2.136204 3.437270 10 H 3.938295 3.452109 2.137600 1.089567 2.180441 11 H 3.452703 3.938678 3.396386 2.180424 1.089571 12 H 2.182298 3.473740 3.917309 3.437208 2.136385 13 H 2.179456 2.810847 4.245214 4.939420 4.611804 14 H 2.816232 2.177149 3.444890 4.606380 4.938137 15 S 2.773412 2.749258 3.878044 4.714753 4.734226 16 O 3.896580 3.872324 5.108985 6.053042 6.072998 17 O 3.251393 3.217497 3.906645 4.508119 4.540627 18 H 2.145197 3.432513 4.613932 4.854321 4.055782 19 H 3.438926 2.151742 2.720566 4.059592 4.861972 6 7 8 9 10 6 C 0.000000 7 C 2.472045 0.000000 8 C 3.758641 2.822241 0.000000 9 H 3.917285 4.616076 2.686257 0.000000 10 H 3.395945 5.302374 4.605730 2.494568 0.000000 11 H 2.137454 4.603453 5.309556 4.307662 2.463076 12 H 1.089760 2.688146 4.625213 5.006664 4.307791 13 H 3.451583 1.085598 2.698545 4.954648 6.022644 14 H 4.248711 2.710639 1.086449 3.696134 5.555945 15 S 3.922611 2.387926 2.336550 4.355695 5.680826 16 O 5.153892 3.134924 3.077015 5.471894 7.029018 17 O 3.977184 3.237183 3.174944 4.368816 5.338979 18 H 2.719027 1.083362 3.883605 5.550647 5.916352 19 H 4.623420 3.883672 1.084155 2.487457 4.787563 11 12 13 14 15 11 H 0.000000 12 H 2.495307 0.000000 13 H 5.563152 3.703898 0.000000 14 H 6.020930 4.959379 2.174334 0.000000 15 S 5.709683 4.429239 2.477675 2.478011 0.000000 16 O 7.059399 5.548503 2.753796 2.745042 1.426069 17 O 5.387885 4.486197 3.679091 3.671224 1.424566 18 H 4.786010 2.491762 1.795441 3.740480 3.002164 19 H 5.924408 5.561545 3.727277 1.798284 2.928991 16 17 18 19 16 O 0.000000 17 O 2.564831 0.000000 18 H 3.620871 3.650488 0.000000 19 H 3.532937 3.550095 4.928042 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.667859 0.764335 -0.609524 2 6 0 -0.643272 -0.692964 -0.667068 3 6 0 -1.771397 -1.419135 -0.099286 4 6 0 -2.842220 -0.767350 0.413787 5 6 0 -2.872268 0.679836 0.460200 6 6 0 -1.828950 1.406478 -0.005923 7 6 0 0.462423 1.475786 -0.931024 8 6 0 0.512845 -1.343697 -1.045113 9 1 0 -1.723352 -2.507791 -0.117598 10 1 0 -3.701901 -1.305757 0.811557 11 1 0 -3.754752 1.155601 0.886857 12 1 0 -1.828357 2.495355 0.037963 13 1 0 1.167435 1.189627 -1.705359 14 1 0 1.178673 -0.981467 -1.823466 15 16 0 1.810757 -0.008128 0.365967 16 8 0 3.131188 0.016510 -0.172108 17 8 0 1.416626 -0.098179 1.731961 18 1 0 0.562534 2.520782 -0.663375 19 1 0 0.649288 -2.402684 -0.857175 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0139108 0.7012083 0.6538823 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 337.7750378752 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\ksg115\Desktop\Y3 Comp Lab\Exercise 3\chelotropic\chelo opt pm6 TS berny.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999762 -0.021422 0.000518 -0.004201 Ang= -2.50 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.407318296766E-02 A.U. after 17 cycles NFock= 16 Conv=0.28D-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 -0.000450304 -0.000942289 -0.000500530 2 6 0.001436092 -0.001981796 0.000373164 3 6 0.001193142 -0.000203084 -0.000639423 4 6 -0.000775234 0.000801562 0.000462793 5 6 -0.000920273 -0.000822369 0.000252974 6 6 0.001304556 0.000216807 -0.000564722 7 6 0.001334144 -0.000055673 0.000796609 8 6 -0.002097005 0.002195965 0.000871869 9 1 -0.000134019 -0.000034558 -0.000404774 10 1 0.000039838 0.000012414 0.000141297 11 1 0.000033542 -0.000001134 0.000126344 12 1 -0.000036652 0.000020291 -0.000125426 13 1 -0.000321413 0.000177154 -0.000247033 14 1 0.000155014 -0.000236054 -0.000039150 15 16 -0.000586801 0.000093428 -0.000545770 16 8 -0.000158691 0.000189604 -0.000153858 17 8 0.000039611 0.000148412 -0.000103930 18 1 0.000151039 0.000184050 0.000245116 19 1 -0.000206586 0.000237270 0.000054451 ------------------------------------------------------------------- Cartesian Forces: Max 0.002195965 RMS 0.000705359 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002662771 RMS 0.000365650 Search for a saddle point. Step number 19 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 12 13 14 15 16 17 18 19 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06185 0.00420 0.00563 0.00707 0.01099 Eigenvalues --- 0.01191 0.01264 0.01626 0.01895 0.02117 Eigenvalues --- 0.02288 0.02642 0.02742 0.02892 0.02961 Eigenvalues --- 0.03198 0.03525 0.03784 0.03974 0.04426 Eigenvalues --- 0.04759 0.05100 0.05218 0.06152 0.10277 Eigenvalues --- 0.10474 0.10652 0.10907 0.11426 0.11577 Eigenvalues --- 0.14993 0.15331 0.16137 0.25732 0.25762 Eigenvalues --- 0.26183 0.26325 0.27026 0.27060 0.27685 Eigenvalues --- 0.28125 0.32296 0.37875 0.40644 0.47470 Eigenvalues --- 0.50021 0.51291 0.52115 0.53668 0.54167 Eigenvalues --- 0.71394 Eigenvectors required to have negative eigenvalues: R14 R17 D19 D22 D9 1 -0.58067 -0.58039 -0.23628 -0.19309 0.18898 D12 A31 A22 D20 A28 1 0.18129 0.17020 0.11170 -0.10998 0.10866 RFO step: Lambda0=1.381410871D-05 Lambda=-1.53342349D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01938837 RMS(Int)= 0.00016425 Iteration 2 RMS(Cart)= 0.00019726 RMS(Int)= 0.00006386 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00006386 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75643 -0.00013 0.00000 0.00197 0.00203 2.75846 R2 2.75461 -0.00048 0.00000 -0.00073 -0.00072 2.75389 R3 2.59592 0.00055 0.00000 0.00113 0.00119 2.59712 R4 2.75302 -0.00053 0.00000 0.00086 0.00084 2.75386 R5 2.60685 -0.00266 0.00000 -0.00945 -0.00945 2.59740 R6 2.55967 0.00096 0.00000 0.00070 0.00069 2.56036 R7 2.05955 0.00001 0.00000 0.00004 0.00004 2.05960 R8 2.73678 -0.00040 0.00000 -0.00051 -0.00050 2.73628 R9 2.05898 0.00001 0.00000 -0.00006 -0.00006 2.05892 R10 2.55902 0.00107 0.00000 0.00131 0.00133 2.56035 R11 2.05899 0.00001 0.00000 -0.00007 -0.00007 2.05892 R12 2.05935 0.00002 0.00000 0.00023 0.00023 2.05958 R13 2.05148 -0.00012 0.00000 0.00065 0.00065 2.05213 R14 4.51253 -0.00112 0.00000 -0.03747 -0.03753 4.47500 R15 2.04726 0.00024 0.00000 0.00115 0.00115 2.04841 R16 2.05309 0.00007 0.00000 -0.00101 -0.00101 2.05208 R17 4.41544 -0.00028 0.00000 0.05775 0.05773 4.47317 R18 2.04876 -0.00023 0.00000 -0.00032 -0.00032 2.04844 R19 2.69488 -0.00011 0.00000 -0.00061 -0.00061 2.69427 R20 2.69204 -0.00011 0.00000 -0.00114 -0.00114 2.69090 A1 2.05995 0.00000 0.00000 -0.00072 -0.00080 2.05916 A2 2.08786 0.00026 0.00000 0.00277 0.00280 2.09066 A3 2.12251 -0.00027 0.00000 -0.00367 -0.00367 2.11884 A4 2.05960 0.00022 0.00000 -0.00043 -0.00048 2.05912 A5 2.09004 -0.00020 0.00000 0.00088 0.00089 2.09094 A6 2.11841 -0.00001 0.00000 0.00024 0.00027 2.11868 A7 2.11759 0.00004 0.00000 0.00147 0.00140 2.11899 A8 2.04566 -0.00005 0.00000 -0.00110 -0.00107 2.04459 A9 2.11984 0.00001 0.00000 -0.00040 -0.00037 2.11947 A10 2.10526 -0.00019 0.00000 -0.00045 -0.00050 2.10477 A11 2.12264 0.00011 0.00000 0.00001 0.00003 2.12268 A12 2.05524 0.00008 0.00000 0.00047 0.00049 2.05573 A13 2.10503 -0.00014 0.00000 -0.00025 -0.00026 2.10477 A14 2.05521 0.00006 0.00000 0.00051 0.00052 2.05573 A15 2.12292 0.00008 0.00000 -0.00025 -0.00024 2.12267 A16 2.11746 0.00008 0.00000 0.00152 0.00151 2.11897 A17 2.04475 -0.00005 0.00000 -0.00017 -0.00017 2.04458 A18 2.12083 -0.00002 0.00000 -0.00133 -0.00133 2.11950 A19 2.17094 -0.00035 0.00000 -0.00404 -0.00424 2.16670 A20 1.58643 -0.00033 0.00000 0.00831 0.00837 1.59480 A21 2.11505 0.00040 0.00000 0.00033 0.00034 2.11539 A22 1.42722 0.00039 0.00000 0.01841 0.01847 1.44569 A23 1.95031 -0.00006 0.00000 0.00043 0.00055 1.95086 A24 1.99660 -0.00011 0.00000 -0.01855 -0.01857 1.97804 A25 2.15636 0.00034 0.00000 0.01018 0.00986 2.16623 A26 1.60120 0.00041 0.00000 -0.00670 -0.00668 1.59452 A27 2.11617 -0.00040 0.00000 -0.00076 -0.00075 2.11542 A28 1.47229 -0.00018 0.00000 -0.02581 -0.02558 1.44671 A29 1.95275 0.00001 0.00000 -0.00166 -0.00162 1.95113 A30 1.96463 -0.00004 0.00000 0.01317 0.01314 1.97777 A31 1.28027 -0.00006 0.00000 -0.00137 -0.00146 1.27881 A32 1.88299 -0.00027 0.00000 -0.01499 -0.01497 1.86802 A33 1.98655 0.00011 0.00000 -0.00321 -0.00325 1.98330 A34 1.87166 0.00021 0.00000 0.00038 0.00035 1.87201 A35 1.97063 -0.00014 0.00000 0.01035 0.01032 1.98095 A36 2.23835 0.00008 0.00000 0.00573 0.00551 2.24386 D1 -0.01609 0.00010 0.00000 0.01515 0.01517 -0.00093 D2 -2.97428 0.00008 0.00000 0.01096 0.01097 -2.96331 D3 2.95668 0.00000 0.00000 0.00422 0.00424 2.96092 D4 -0.00150 -0.00002 0.00000 0.00003 0.00004 -0.00146 D5 -0.02767 0.00006 0.00000 0.00241 0.00240 -0.02527 D6 3.13199 0.00002 0.00000 0.00147 0.00148 3.13347 D7 -2.99691 0.00010 0.00000 0.01290 0.01284 -2.98407 D8 0.16275 0.00006 0.00000 0.01197 0.01192 0.17467 D9 0.62535 0.00022 0.00000 0.01829 0.01828 0.64363 D10 -0.78202 -0.00006 0.00000 -0.01022 -0.01021 -0.79223 D11 -2.86758 0.00016 0.00000 0.00650 0.00648 -2.86110 D12 -2.69129 0.00015 0.00000 0.00728 0.00729 -2.68400 D13 2.18453 -0.00013 0.00000 -0.02123 -0.02121 2.16333 D14 0.09896 0.00009 0.00000 -0.00451 -0.00451 0.09445 D15 0.05131 -0.00022 0.00000 -0.02472 -0.02474 0.02657 D16 -3.10485 -0.00022 0.00000 -0.02736 -0.02737 -3.13222 D17 3.00636 -0.00022 0.00000 -0.02038 -0.02041 2.98595 D18 -0.14980 -0.00021 0.00000 -0.02302 -0.02303 -0.17283 D19 -0.66638 -0.00013 0.00000 0.02383 0.02391 -0.64247 D20 0.80637 -0.00009 0.00000 -0.01195 -0.01191 0.79446 D21 2.86363 0.00001 0.00000 -0.00083 -0.00081 2.86282 D22 2.66495 -0.00018 0.00000 0.01956 0.01964 2.68459 D23 -2.14548 -0.00014 0.00000 -0.01622 -0.01618 -2.16166 D24 -0.08822 -0.00003 0.00000 -0.00510 -0.00508 -0.09330 D25 -0.04292 0.00019 0.00000 0.01629 0.01629 -0.02663 D26 3.10810 0.00016 0.00000 0.01195 0.01196 3.12006 D27 3.11386 0.00018 0.00000 0.01904 0.01904 3.13289 D28 -0.01831 0.00015 0.00000 0.01471 0.01471 -0.00360 D29 -0.00254 -0.00001 0.00000 0.00224 0.00225 -0.00028 D30 -3.13670 0.00000 0.00000 -0.00026 -0.00026 -3.13697 D31 3.12998 0.00002 0.00000 0.00641 0.00642 3.13640 D32 -0.00418 0.00003 0.00000 0.00391 0.00390 -0.00028 D33 0.03809 -0.00012 0.00000 -0.01153 -0.01154 0.02655 D34 -3.12236 -0.00007 0.00000 -0.01054 -0.01057 -3.13292 D35 -3.11122 -0.00012 0.00000 -0.00893 -0.00893 -3.12014 D36 0.01152 -0.00008 0.00000 -0.00794 -0.00795 0.00357 D37 0.88420 -0.00052 0.00000 -0.00434 -0.00432 0.87988 D38 2.68555 -0.00025 0.00000 -0.00082 -0.00082 2.68473 D39 -1.00403 -0.00033 0.00000 -0.01583 -0.01574 -1.01977 D40 -1.29120 -0.00019 0.00000 0.00261 0.00249 -1.28871 D41 0.51015 0.00009 0.00000 0.00613 0.00600 0.51614 D42 3.10375 0.00001 0.00000 -0.00888 -0.00893 3.09482 D43 3.06847 -0.00028 0.00000 -0.00554 -0.00552 3.06295 D44 -1.41337 -0.00001 0.00000 -0.00201 -0.00201 -1.41538 D45 1.18023 -0.00009 0.00000 -0.01702 -0.01694 1.16330 D46 -0.88185 -0.00040 0.00000 0.00168 0.00167 -0.88018 D47 -2.69799 -0.00004 0.00000 0.01817 0.01817 -2.67982 D48 1.02661 -0.00027 0.00000 -0.00406 -0.00416 1.02245 D49 1.27445 -0.00009 0.00000 0.01332 0.01346 1.28791 D50 -0.54169 0.00027 0.00000 0.02981 0.02997 -0.51173 D51 -3.10028 0.00004 0.00000 0.00758 0.00764 -3.09264 D52 -3.06481 -0.00015 0.00000 0.00175 0.00177 -3.06305 D53 1.40223 0.00020 0.00000 0.01824 0.01827 1.42050 D54 -1.15635 -0.00003 0.00000 -0.00399 -0.00406 -1.16041 Item Value Threshold Converged? Maximum Force 0.002663 0.000450 NO RMS Force 0.000366 0.000300 NO Maximum Displacement 0.091732 0.001800 NO RMS Displacement 0.019398 0.001200 NO Predicted change in Energy=-7.101197D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.794559 0.717096 -0.462092 2 6 0 -0.806087 -0.741911 -0.418125 3 6 0 -1.991617 -1.400486 0.115219 4 6 0 -3.067527 -0.689558 0.530806 5 6 0 -3.056393 0.757696 0.486471 6 6 0 -1.969760 1.425244 0.028967 7 6 0 0.372273 1.382136 -0.753672 8 6 0 0.349503 -1.442091 -0.670250 9 1 0 -1.982092 -2.489780 0.150076 10 1 0 -3.963260 -1.179141 0.911664 11 1 0 -3.944423 1.283373 0.835980 12 1 0 -1.943462 2.514344 -0.002940 13 1 0 1.109852 1.033361 -1.470334 14 1 0 1.091368 -1.148097 -1.406736 15 16 0 1.596815 0.001857 0.730600 16 8 0 2.944614 -0.018323 0.266068 17 8 0 1.120737 0.042558 2.072003 18 1 0 0.482611 2.440233 -0.545714 19 1 0 0.442755 -2.487809 -0.400426 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459715 0.000000 3 C 2.500078 1.457278 0.000000 4 C 2.851475 2.453023 1.354885 0.000000 5 C 2.453022 2.851490 2.435021 1.447976 0.000000 6 C 1.457296 2.500118 2.827131 2.435020 1.354881 7 C 1.374334 2.452081 3.753123 4.215926 3.699140 8 C 2.452405 1.374484 2.469723 3.699316 4.216301 9 H 3.474052 2.181945 1.089893 2.136334 3.437060 10 H 3.939999 3.453586 2.137919 1.089533 2.180489 11 H 3.453593 3.940014 3.396475 2.180489 1.089536 12 H 2.181949 3.474075 3.916908 3.437062 2.136341 13 H 2.177925 2.815947 4.249318 4.942015 4.611147 14 H 2.815673 2.177768 3.447441 4.610937 4.941680 15 S 2.766360 2.765267 3.901551 4.719541 4.720513 16 O 3.879751 3.880652 5.128304 6.055286 6.054987 17 O 3.247306 3.244808 3.949446 4.522481 4.524792 18 H 2.146476 3.435559 4.616250 4.853656 4.052270 19 H 3.436010 2.146644 2.715571 4.052528 4.854269 6 7 8 9 10 6 C 0.000000 7 C 2.469717 0.000000 8 C 3.753597 2.825550 0.000000 9 H 3.916916 4.620771 2.684571 0.000000 10 H 3.396471 5.303804 4.601252 2.494558 0.000000 11 H 2.137917 4.601153 5.304213 4.307886 2.463748 12 H 1.089884 2.684795 4.621295 5.006611 4.307890 13 H 3.447534 1.085942 2.710374 4.959675 6.025409 14 H 4.248980 2.710289 1.085914 3.697288 5.561045 15 S 3.903688 2.368066 2.367098 4.399300 5.687001 16 O 5.127492 3.101305 3.104579 5.513074 7.034417 17 O 3.954363 3.215448 3.212310 4.442306 5.355928 18 H 2.715619 1.083970 3.886601 5.555530 5.915200 19 H 4.616989 3.886673 1.083987 2.486552 4.779871 11 12 13 14 15 11 H 0.000000 12 H 2.494578 0.000000 13 H 5.561231 3.697199 0.000000 14 H 6.025032 4.959265 2.182463 0.000000 15 S 5.688471 4.402753 2.478960 2.479128 0.000000 16 O 7.034063 5.511811 2.736327 2.740289 1.425748 17 O 5.359404 4.450217 3.678310 3.676976 1.423963 18 H 4.779752 2.487152 1.796564 3.740061 2.969193 19 H 5.915897 5.556398 3.740102 1.796716 2.968082 16 17 18 19 16 O 0.000000 17 O 2.567418 0.000000 18 H 3.572807 3.606729 0.000000 19 H 3.577971 3.602128 4.930345 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.656359 0.731902 -0.643629 2 6 0 -0.655952 -0.727809 -0.647109 3 6 0 -1.800876 -1.413209 -0.061418 4 6 0 -2.852471 -0.725139 0.444963 5 6 0 -2.853222 0.722834 0.447713 6 6 0 -1.802205 1.413916 -0.055746 7 6 0 0.485301 1.415755 -0.986775 8 6 0 0.485528 -1.409782 -0.995162 9 1 0 -1.782348 -2.502943 -0.063143 10 1 0 -3.718986 -1.234276 0.865692 11 1 0 -3.720387 1.229468 0.870131 12 1 0 -1.784795 2.503658 -0.053364 13 1 0 1.177779 1.096597 -1.760004 14 1 0 1.177006 -1.085854 -1.767262 15 16 0 1.810705 -0.001759 0.370316 16 8 0 3.126193 0.004384 -0.179423 17 8 0 1.421002 -0.008614 1.739898 18 1 0 0.602087 2.467423 -0.751511 19 1 0 0.602342 -2.462900 -0.766414 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0057521 0.7011388 0.6546706 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 337.7197245631 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\ksg115\Desktop\Y3 Comp Lab\Exercise 3\chelotropic\chelo opt pm6 TS berny.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999766 0.021277 -0.000419 0.003993 Ang= 2.48 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.400220003382E-02 A.U. after 17 cycles NFock= 16 Conv=0.29D-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 0.000027053 0.000008053 0.000095628 2 6 0.000042615 -0.000124718 -0.000013756 3 6 0.000057029 -0.000034888 -0.000059949 4 6 -0.000049585 0.000034396 0.000012879 5 6 -0.000051860 -0.000032704 0.000010382 6 6 0.000069400 0.000025486 -0.000041958 7 6 0.000045596 0.000005271 0.000007225 8 6 -0.000047730 0.000078139 0.000027470 9 1 0.000000696 -0.000000978 -0.000011650 10 1 0.000000634 0.000005758 0.000013754 11 1 -0.000000327 -0.000005166 0.000012635 12 1 0.000003302 0.000001592 -0.000010163 13 1 -0.000015281 0.000027949 -0.000001778 14 1 0.000000692 -0.000039122 -0.000024025 15 16 -0.000048660 0.000070414 -0.000042690 16 8 -0.000026574 -0.000049672 -0.000002790 17 8 0.000006066 0.000004478 -0.000003119 18 1 -0.000010313 0.000007307 0.000004069 19 1 -0.000002753 0.000018405 0.000027834 ------------------------------------------------------------------- Cartesian Forces: Max 0.000124718 RMS 0.000037286 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000096204 RMS 0.000021040 Search for a saddle point. Step number 20 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 12 13 14 15 16 17 18 19 20 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06337 0.00486 0.00595 0.00747 0.01153 Eigenvalues --- 0.01199 0.01274 0.01653 0.01934 0.02107 Eigenvalues --- 0.02290 0.02624 0.02744 0.02822 0.02970 Eigenvalues --- 0.03238 0.03520 0.03753 0.03992 0.04417 Eigenvalues --- 0.04724 0.05106 0.05209 0.06126 0.10269 Eigenvalues --- 0.10492 0.10698 0.10907 0.11427 0.11586 Eigenvalues --- 0.14987 0.15336 0.16140 0.25733 0.25764 Eigenvalues --- 0.26187 0.26326 0.27029 0.27066 0.27686 Eigenvalues --- 0.28125 0.32393 0.37979 0.40712 0.47583 Eigenvalues --- 0.50020 0.51292 0.52144 0.53692 0.54174 Eigenvalues --- 0.71413 Eigenvectors required to have negative eigenvalues: R14 R17 D19 D9 D12 1 -0.59683 -0.56861 -0.22879 0.20191 0.18554 D22 A31 A22 A28 D20 1 -0.18256 0.16539 0.12170 0.10574 -0.10408 RFO step: Lambda0=9.120304903D-08 Lambda=-6.51106934D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00100319 RMS(Int)= 0.00000065 Iteration 2 RMS(Cart)= 0.00000068 RMS(Int)= 0.00000011 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75846 0.00006 0.00000 0.00015 0.00015 2.75861 R2 2.75389 -0.00003 0.00000 -0.00003 -0.00003 2.75386 R3 2.59712 0.00001 0.00000 -0.00014 -0.00014 2.59698 R4 2.75386 -0.00002 0.00000 0.00002 0.00002 2.75388 R5 2.59740 -0.00010 0.00000 -0.00033 -0.00033 2.59707 R6 2.56036 0.00006 0.00000 0.00009 0.00009 2.56045 R7 2.05960 0.00000 0.00000 0.00001 0.00001 2.05961 R8 2.73628 -0.00001 0.00000 -0.00002 -0.00002 2.73626 R9 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R10 2.56035 0.00007 0.00000 0.00009 0.00009 2.56044 R11 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R12 2.05958 0.00000 0.00000 0.00002 0.00002 2.05960 R13 2.05213 -0.00002 0.00000 -0.00010 -0.00010 2.05203 R14 4.47500 -0.00005 0.00000 0.00017 0.00016 4.47516 R15 2.04841 0.00001 0.00000 0.00005 0.00005 2.04846 R16 2.05208 0.00001 0.00000 -0.00005 -0.00005 2.05203 R17 4.47317 -0.00002 0.00000 0.00214 0.00214 4.47530 R18 2.04844 -0.00001 0.00000 0.00003 0.00003 2.04847 R19 2.69427 -0.00002 0.00000 -0.00005 -0.00005 2.69422 R20 2.69090 0.00000 0.00000 -0.00008 -0.00008 2.69082 A1 2.05916 0.00000 0.00000 -0.00001 -0.00001 2.05915 A2 2.09066 0.00002 0.00000 0.00045 0.00045 2.09111 A3 2.11884 -0.00002 0.00000 -0.00032 -0.00032 2.11852 A4 2.05912 0.00001 0.00000 -0.00007 -0.00007 2.05906 A5 2.09094 0.00001 0.00000 0.00028 0.00028 2.09122 A6 2.11868 -0.00002 0.00000 -0.00019 -0.00019 2.11849 A7 2.11899 0.00000 0.00000 0.00008 0.00008 2.11907 A8 2.04459 0.00000 0.00000 -0.00008 -0.00008 2.04452 A9 2.11947 0.00001 0.00000 0.00000 0.00000 2.11947 A10 2.10477 0.00000 0.00000 -0.00002 -0.00002 2.10475 A11 2.12268 0.00001 0.00000 0.00006 0.00006 2.12274 A12 2.05573 -0.00001 0.00000 -0.00004 -0.00004 2.05569 A13 2.10477 0.00000 0.00000 -0.00003 -0.00003 2.10474 A14 2.05573 -0.00001 0.00000 -0.00004 -0.00004 2.05569 A15 2.12267 0.00001 0.00000 0.00007 0.00007 2.12274 A16 2.11897 0.00000 0.00000 0.00007 0.00007 2.11904 A17 2.04458 -0.00001 0.00000 -0.00005 -0.00005 2.04453 A18 2.11950 0.00001 0.00000 -0.00002 -0.00002 2.11948 A19 2.16670 -0.00001 0.00000 0.00001 0.00001 2.16671 A20 1.59480 -0.00005 0.00000 -0.00027 -0.00027 1.59453 A21 2.11539 0.00002 0.00000 -0.00002 -0.00002 2.11537 A22 1.44569 0.00003 0.00000 0.00009 0.00009 1.44578 A23 1.95086 -0.00001 0.00000 0.00017 0.00017 1.95103 A24 1.97804 0.00002 0.00000 -0.00025 -0.00025 1.97778 A25 2.16623 0.00003 0.00000 0.00076 0.00076 2.16698 A26 1.59452 -0.00002 0.00000 -0.00017 -0.00017 1.59435 A27 2.11542 -0.00002 0.00000 -0.00028 -0.00028 2.11514 A28 1.44671 0.00002 0.00000 -0.00070 -0.00070 1.44601 A29 1.95113 -0.00001 0.00000 -0.00020 -0.00020 1.95093 A30 1.97777 0.00001 0.00000 0.00023 0.00023 1.97800 A31 1.27881 0.00004 0.00000 0.00006 0.00006 1.27886 A32 1.86802 0.00001 0.00000 -0.00006 -0.00006 1.86796 A33 1.98330 -0.00001 0.00000 -0.00014 -0.00014 1.98315 A34 1.87201 -0.00002 0.00000 -0.00171 -0.00171 1.87030 A35 1.98095 -0.00001 0.00000 0.00121 0.00121 1.98216 A36 2.24386 0.00001 0.00000 0.00041 0.00041 2.24427 D1 -0.00093 0.00000 0.00000 0.00057 0.00057 -0.00036 D2 -2.96331 0.00001 0.00000 0.00044 0.00044 -2.96288 D3 2.96092 0.00001 0.00000 0.00130 0.00130 2.96222 D4 -0.00146 0.00002 0.00000 0.00117 0.00117 -0.00029 D5 -0.02527 0.00001 0.00000 0.00012 0.00012 -0.02515 D6 3.13347 0.00001 0.00000 0.00015 0.00015 3.13362 D7 -2.98407 -0.00001 0.00000 -0.00071 -0.00071 -2.98478 D8 0.17467 -0.00001 0.00000 -0.00068 -0.00068 0.17400 D9 0.64363 0.00000 0.00000 -0.00095 -0.00095 0.64268 D10 -0.79223 -0.00001 0.00000 -0.00088 -0.00088 -0.79311 D11 -2.86110 -0.00001 0.00000 -0.00037 -0.00037 -2.86147 D12 -2.68400 0.00001 0.00000 -0.00016 -0.00016 -2.68416 D13 2.16333 0.00000 0.00000 -0.00008 -0.00008 2.16324 D14 0.09445 0.00001 0.00000 0.00043 0.00043 0.09488 D15 0.02657 -0.00001 0.00000 -0.00092 -0.00092 0.02564 D16 -3.13222 0.00000 0.00000 -0.00078 -0.00078 -3.13300 D17 2.98595 -0.00001 0.00000 -0.00074 -0.00074 2.98521 D18 -0.17283 -0.00001 0.00000 -0.00060 -0.00060 -0.17343 D19 -0.64247 -0.00003 0.00000 -0.00001 -0.00001 -0.64248 D20 0.79446 -0.00002 0.00000 -0.00103 -0.00102 0.79343 D21 2.86282 -0.00003 0.00000 -0.00096 -0.00096 2.86186 D22 2.68459 -0.00002 0.00000 -0.00016 -0.00016 2.68443 D23 -2.16166 -0.00001 0.00000 -0.00118 -0.00118 -2.16284 D24 -0.09330 -0.00002 0.00000 -0.00111 -0.00111 -0.09441 D25 -0.02663 0.00001 0.00000 0.00058 0.00058 -0.02605 D26 3.12006 0.00001 0.00000 0.00061 0.00061 3.12067 D27 3.13289 0.00000 0.00000 0.00043 0.00043 3.13332 D28 -0.00360 0.00001 0.00000 0.00046 0.00046 -0.00314 D29 -0.00028 0.00000 0.00000 0.00014 0.00014 -0.00014 D30 -3.13697 0.00000 0.00000 0.00010 0.00010 -3.13687 D31 3.13640 0.00000 0.00000 0.00011 0.00011 3.13651 D32 -0.00028 0.00000 0.00000 0.00007 0.00007 -0.00021 D33 0.02655 -0.00001 0.00000 -0.00049 -0.00049 0.02606 D34 -3.13292 -0.00001 0.00000 -0.00053 -0.00053 -3.13345 D35 -3.12014 -0.00001 0.00000 -0.00044 -0.00044 -3.12058 D36 0.00357 -0.00001 0.00000 -0.00048 -0.00048 0.00309 D37 0.87988 -0.00001 0.00000 -0.00018 -0.00018 0.87970 D38 2.68473 -0.00003 0.00000 -0.00198 -0.00198 2.68275 D39 -1.01977 -0.00002 0.00000 -0.00156 -0.00156 -1.02133 D40 -1.28871 0.00000 0.00000 -0.00022 -0.00022 -1.28893 D41 0.51614 -0.00002 0.00000 -0.00202 -0.00202 0.51412 D42 3.09482 -0.00001 0.00000 -0.00160 -0.00160 3.09322 D43 3.06295 -0.00001 0.00000 -0.00043 -0.00043 3.06252 D44 -1.41538 -0.00003 0.00000 -0.00223 -0.00223 -1.41761 D45 1.16330 -0.00001 0.00000 -0.00181 -0.00181 1.16149 D46 -0.88018 -0.00001 0.00000 0.00045 0.00045 -0.87973 D47 -2.67982 -0.00004 0.00000 0.00010 0.00010 -2.67972 D48 1.02245 -0.00001 0.00000 0.00012 0.00012 1.02257 D49 1.28791 0.00001 0.00000 0.00128 0.00128 1.28919 D50 -0.51173 -0.00001 0.00000 0.00093 0.00093 -0.51080 D51 -3.09264 0.00002 0.00000 0.00094 0.00094 -3.09170 D52 -3.06305 0.00001 0.00000 0.00078 0.00078 -3.06227 D53 1.42050 -0.00001 0.00000 0.00043 0.00043 1.42093 D54 -1.16041 0.00002 0.00000 0.00044 0.00044 -1.15997 Item Value Threshold Converged? Maximum Force 0.000096 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.005419 0.001800 NO RMS Displacement 0.001003 0.001200 YES Predicted change in Energy=-2.799550D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.794313 0.716946 -0.461715 2 6 0 -0.806024 -0.742151 -0.418217 3 6 0 -1.992029 -1.400687 0.114154 4 6 0 -3.067771 -0.689720 0.530259 5 6 0 -3.056248 0.757549 0.486802 6 6 0 -1.969466 1.425060 0.029458 7 6 0 0.372071 1.382423 -0.753752 8 6 0 0.349287 -1.442622 -0.669866 9 1 0 -1.982931 -2.490021 0.147971 10 1 0 -3.963623 -1.179247 0.910909 11 1 0 -3.944094 1.283221 0.836780 12 1 0 -1.943046 2.514173 -0.002251 13 1 0 1.109655 1.033768 -1.470384 14 1 0 1.092092 -1.149394 -1.405672 15 16 0 1.597127 0.002829 0.730873 16 8 0 2.944293 -0.019191 0.264681 17 8 0 1.122239 0.045426 2.072595 18 1 0 0.482095 2.440564 -0.545709 19 1 0 0.442031 -2.488223 -0.399350 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459792 0.000000 3 C 2.500104 1.457291 0.000000 4 C 2.851550 2.453132 1.354932 0.000000 5 C 2.453097 2.851608 2.435038 1.447967 0.000000 6 C 1.457280 2.500163 2.827106 2.435029 1.354928 7 C 1.374262 2.452408 3.753389 4.216038 3.699029 8 C 2.452525 1.374311 2.469455 3.699115 4.216195 9 H 3.474070 2.181909 1.089896 2.136377 3.437081 10 H 3.940073 3.453702 2.137998 1.089533 2.180453 11 H 3.453676 3.940131 3.396485 2.180456 1.089534 12 H 2.181908 3.474118 3.916896 3.437077 2.136380 13 H 2.177816 2.816162 4.249444 4.942052 4.611033 14 H 2.816523 2.178017 3.447437 4.611247 4.942329 15 S 2.766083 2.765961 3.902850 4.720291 4.720495 16 O 3.879011 3.879936 5.128203 6.055168 6.054681 17 O 3.247589 3.246940 3.952897 4.524978 4.525661 18 H 2.146423 3.435867 4.616483 4.853652 4.051974 19 H 3.435919 2.146337 2.714971 4.051851 4.853685 6 7 8 9 10 6 C 0.000000 7 C 2.469420 0.000000 8 C 3.753568 2.826382 0.000000 9 H 3.916897 4.621143 2.684240 0.000000 10 H 3.396473 5.303913 4.601022 2.494663 0.000000 11 H 2.137999 4.600969 5.304085 4.307896 2.463661 12 H 1.089895 2.684284 4.621334 5.006607 4.307893 13 H 3.447264 1.085888 2.711364 4.959864 6.025458 14 H 4.249771 2.711739 1.085888 3.696871 5.561267 15 S 3.903244 2.368153 2.368228 4.401237 5.687852 16 O 5.127009 3.101298 3.103803 5.513271 7.034390 17 O 3.954294 3.215361 3.214472 4.446880 5.358669 18 H 2.715183 1.083998 3.887440 5.555917 5.915165 19 H 4.616598 3.887466 1.084002 2.485961 4.779119 11 12 13 14 15 11 H 0.000000 12 H 2.494676 0.000000 13 H 5.561080 3.696756 0.000000 14 H 6.025726 4.960180 2.184192 0.000000 15 S 5.688211 4.401948 2.479111 2.479416 0.000000 16 O 7.033737 5.511377 2.735885 2.738264 1.425719 17 O 5.359767 4.449232 3.678271 3.677886 1.423921 18 H 4.779317 2.486378 1.796645 3.741582 2.969092 19 H 5.915225 5.556100 3.741291 1.796588 2.969342 16 17 18 19 16 O 0.000000 17 O 2.567607 0.000000 18 H 3.573450 3.605826 0.000000 19 H 3.577482 3.604520 4.931122 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.656063 0.730406 -0.644632 2 6 0 -0.656257 -0.729386 -0.645715 3 6 0 -1.801860 -1.413269 -0.059546 4 6 0 -2.853037 -0.723905 0.446066 5 6 0 -2.852957 0.724062 0.446836 6 6 0 -1.801631 1.413836 -0.057896 7 6 0 0.485278 1.413729 -0.989604 8 6 0 0.484772 -1.412651 -0.992026 9 1 0 -1.784114 -2.503021 -0.060152 10 1 0 -3.719791 -1.231926 0.867650 11 1 0 -3.719744 1.231734 0.868776 12 1 0 -1.783796 2.503585 -0.057456 13 1 0 1.177624 1.092993 -1.762221 14 1 0 1.177270 -1.091198 -1.764210 15 16 0 1.810927 -0.000802 0.370508 16 8 0 3.125653 0.002122 -0.181003 17 8 0 1.422512 -0.002981 1.740427 18 1 0 0.602052 2.465862 -0.756299 19 1 0 0.600857 -2.465258 -0.760500 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0052467 0.7010412 0.6545799 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 337.7070660566 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\ksg115\Desktop\Y3 Comp Lab\Exercise 3\chelotropic\chelo opt pm6 TS berny.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001084 -0.000073 0.000089 Ang= 0.12 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.400183448073E-02 A.U. after 13 cycles NFock= 12 Conv=0.92D-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 0.000028955 0.000047683 -0.000002140 2 6 0.000054933 -0.000070539 -0.000017708 3 6 -0.000033602 -0.000007884 0.000019937 4 6 0.000022275 -0.000028837 -0.000005895 5 6 0.000015909 0.000025204 -0.000011712 6 6 -0.000039410 0.000006691 0.000022199 7 6 -0.000014957 0.000001470 -0.000006602 8 6 -0.000050183 0.000003818 -0.000006599 9 1 -0.000004362 0.000001031 -0.000004889 10 1 0.000001131 -0.000001317 -0.000001115 11 1 0.000002016 0.000000882 0.000001549 12 1 -0.000000286 -0.000001250 0.000000548 13 1 0.000013205 0.000014959 -0.000006246 14 1 -0.000006722 0.000005170 0.000003511 15 16 0.000021939 0.000035061 0.000015046 16 8 -0.000003484 -0.000030339 0.000005261 17 8 -0.000005370 -0.000000846 -0.000002173 18 1 -0.000006592 -0.000001939 -0.000007598 19 1 0.000004607 0.000000983 0.000004625 ------------------------------------------------------------------- Cartesian Forces: Max 0.000070539 RMS 0.000020518 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000057142 RMS 0.000010713 Search for a saddle point. Step number 21 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 12 13 14 15 16 17 18 19 20 21 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 Eigenvalues --- -0.06350 0.00508 0.00642 0.00727 0.01065 Eigenvalues --- 0.01200 0.01249 0.01652 0.01945 0.02070 Eigenvalues --- 0.02244 0.02589 0.02697 0.02749 0.02971 Eigenvalues --- 0.03223 0.03511 0.03605 0.03964 0.04427 Eigenvalues --- 0.04693 0.05100 0.05202 0.06102 0.10182 Eigenvalues --- 0.10498 0.10757 0.10908 0.11426 0.11600 Eigenvalues --- 0.14989 0.15338 0.16148 0.25737 0.25767 Eigenvalues --- 0.26189 0.26326 0.27030 0.27070 0.27687 Eigenvalues --- 0.28125 0.32487 0.38015 0.40685 0.47574 Eigenvalues --- 0.50019 0.51290 0.52153 0.53693 0.54174 Eigenvalues --- 0.71430 Eigenvectors required to have negative eigenvalues: R14 R17 D19 D9 D12 1 -0.58708 -0.58638 -0.22867 0.20066 0.18215 D22 A31 A22 A28 D20 1 -0.18114 0.16230 0.11775 0.11051 -0.09602 RFO step: Lambda0=1.246736962D-08 Lambda=-2.17587891D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00058021 RMS(Int)= 0.00000050 Iteration 2 RMS(Cart)= 0.00000050 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75861 0.00006 0.00000 0.00011 0.00011 2.75872 R2 2.75386 0.00003 0.00000 0.00004 0.00004 2.75390 R3 2.59698 0.00000 0.00000 0.00008 0.00008 2.59706 R4 2.75388 0.00002 0.00000 0.00004 0.00004 2.75392 R5 2.59707 -0.00005 0.00000 -0.00021 -0.00021 2.59686 R6 2.56045 -0.00002 0.00000 -0.00004 -0.00004 2.56041 R7 2.05961 0.00000 0.00000 0.00000 0.00000 2.05960 R8 2.73626 0.00002 0.00000 0.00002 0.00002 2.73628 R9 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R10 2.56044 -0.00002 0.00000 -0.00003 -0.00003 2.56042 R11 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R12 2.05960 0.00000 0.00000 0.00000 0.00000 2.05960 R13 2.05203 0.00001 0.00000 -0.00002 -0.00002 2.05201 R14 4.47516 0.00002 0.00000 -0.00027 -0.00027 4.47489 R15 2.04846 0.00000 0.00000 0.00003 0.00003 2.04849 R16 2.05203 -0.00001 0.00000 0.00000 0.00000 2.05203 R17 4.47530 0.00002 0.00000 0.00005 0.00005 4.47536 R18 2.04847 0.00000 0.00000 0.00000 0.00000 2.04847 R19 2.69422 0.00000 0.00000 -0.00002 -0.00002 2.69420 R20 2.69082 0.00000 0.00000 0.00000 0.00000 2.69082 A1 2.05915 -0.00001 0.00000 -0.00005 -0.00005 2.05909 A2 2.09111 0.00000 0.00000 0.00014 0.00014 2.09125 A3 2.11852 0.00001 0.00000 -0.00010 -0.00010 2.11842 A4 2.05906 0.00000 0.00000 0.00000 0.00000 2.05906 A5 2.09122 0.00001 0.00000 0.00001 0.00001 2.09123 A6 2.11849 -0.00001 0.00000 -0.00004 -0.00004 2.11845 A7 2.11907 0.00000 0.00000 0.00000 0.00000 2.11908 A8 2.04452 0.00000 0.00000 -0.00001 -0.00001 2.04451 A9 2.11947 0.00000 0.00000 0.00000 0.00000 2.11947 A10 2.10475 0.00001 0.00000 0.00001 0.00001 2.10475 A11 2.12274 -0.00001 0.00000 0.00000 0.00000 2.12274 A12 2.05569 0.00000 0.00000 0.00000 0.00000 2.05568 A13 2.10474 0.00001 0.00000 0.00001 0.00001 2.10475 A14 2.05569 0.00000 0.00000 -0.00001 -0.00001 2.05569 A15 2.12274 -0.00001 0.00000 -0.00001 -0.00001 2.12274 A16 2.11904 0.00000 0.00000 0.00003 0.00003 2.11907 A17 2.04453 0.00000 0.00000 -0.00002 -0.00002 2.04451 A18 2.11948 0.00000 0.00000 -0.00001 -0.00001 2.11947 A19 2.16671 0.00000 0.00000 0.00026 0.00026 2.16697 A20 1.59453 -0.00002 0.00000 -0.00009 -0.00009 1.59444 A21 2.11537 0.00000 0.00000 -0.00018 -0.00018 2.11519 A22 1.44578 0.00001 0.00000 0.00033 0.00033 1.44610 A23 1.95103 -0.00001 0.00000 -0.00016 -0.00016 1.95087 A24 1.97778 0.00001 0.00000 0.00010 0.00010 1.97788 A25 2.16698 0.00000 0.00000 0.00000 0.00000 2.16698 A26 1.59435 -0.00001 0.00000 0.00001 0.00001 1.59436 A27 2.11514 0.00000 0.00000 0.00005 0.00005 2.11519 A28 1.44601 0.00000 0.00000 -0.00011 -0.00011 1.44590 A29 1.95093 0.00000 0.00000 0.00001 0.00001 1.95094 A30 1.97800 0.00000 0.00000 -0.00009 -0.00009 1.97792 A31 1.27886 0.00001 0.00000 0.00014 0.00014 1.27900 A32 1.86796 0.00001 0.00000 0.00131 0.00131 1.86927 A33 1.98315 0.00000 0.00000 -0.00091 -0.00091 1.98224 A34 1.87030 -0.00001 0.00000 -0.00100 -0.00100 1.86930 A35 1.98216 -0.00001 0.00000 0.00043 0.00043 1.98259 A36 2.24427 0.00000 0.00000 0.00007 0.00007 2.24434 D1 -0.00036 0.00000 0.00000 0.00007 0.00007 -0.00029 D2 -2.96288 0.00000 0.00000 0.00022 0.00022 -2.96266 D3 2.96222 0.00000 0.00000 -0.00001 -0.00001 2.96221 D4 -0.00029 0.00001 0.00000 0.00013 0.00013 -0.00016 D5 -0.02515 0.00000 0.00000 -0.00004 -0.00004 -0.02519 D6 3.13362 0.00000 0.00000 0.00003 0.00003 3.13366 D7 -2.98478 0.00000 0.00000 0.00002 0.00002 -2.98476 D8 0.17400 0.00000 0.00000 0.00010 0.00010 0.17409 D9 0.64268 0.00000 0.00000 0.00031 0.00031 0.64298 D10 -0.79311 0.00000 0.00000 -0.00001 -0.00001 -0.79312 D11 -2.86147 0.00000 0.00000 -0.00001 -0.00001 -2.86148 D12 -2.68416 0.00000 0.00000 0.00022 0.00022 -2.68394 D13 2.16324 0.00000 0.00000 -0.00009 -0.00009 2.16315 D14 0.09488 0.00000 0.00000 -0.00009 -0.00009 0.09479 D15 0.02564 0.00000 0.00000 -0.00009 -0.00009 0.02555 D16 -3.13300 0.00000 0.00000 -0.00014 -0.00014 -3.13314 D17 2.98521 0.00000 0.00000 -0.00023 -0.00023 2.98498 D18 -0.17343 0.00000 0.00000 -0.00028 -0.00028 -0.17371 D19 -0.64248 0.00000 0.00000 -0.00009 -0.00009 -0.64258 D20 0.79343 0.00000 0.00000 -0.00022 -0.00022 0.79321 D21 2.86186 -0.00001 0.00000 -0.00031 -0.00031 2.86156 D22 2.68443 0.00000 0.00000 0.00005 0.00005 2.68448 D23 -2.16284 0.00000 0.00000 -0.00008 -0.00008 -2.16292 D24 -0.09441 -0.00001 0.00000 -0.00016 -0.00016 -0.09457 D25 -0.02605 0.00000 0.00000 0.00007 0.00007 -0.02598 D26 3.12067 0.00000 0.00000 0.00011 0.00011 3.12078 D27 3.13332 0.00000 0.00000 0.00012 0.00012 3.13345 D28 -0.00314 0.00000 0.00000 0.00017 0.00017 -0.00297 D29 -0.00014 0.00000 0.00000 -0.00003 -0.00003 -0.00017 D30 -3.13687 0.00000 0.00000 0.00003 0.00003 -3.13684 D31 3.13651 0.00000 0.00000 -0.00007 -0.00007 3.13644 D32 -0.00021 0.00000 0.00000 -0.00002 -0.00002 -0.00023 D33 0.02606 0.00000 0.00000 0.00002 0.00002 0.02608 D34 -3.13345 0.00000 0.00000 -0.00006 -0.00006 -3.13351 D35 -3.12058 0.00000 0.00000 -0.00004 -0.00004 -3.12062 D36 0.00309 0.00000 0.00000 -0.00012 -0.00012 0.00297 D37 0.87970 0.00000 0.00000 -0.00015 -0.00015 0.87955 D38 2.68275 -0.00001 0.00000 -0.00150 -0.00150 2.68126 D39 -1.02133 0.00000 0.00000 -0.00083 -0.00083 -1.02216 D40 -1.28893 -0.00001 0.00000 -0.00041 -0.00041 -1.28934 D41 0.51412 -0.00002 0.00000 -0.00175 -0.00175 0.51237 D42 3.09322 0.00000 0.00000 -0.00108 -0.00108 3.09214 D43 3.06252 0.00000 0.00000 -0.00037 -0.00037 3.06215 D44 -1.41761 -0.00001 0.00000 -0.00172 -0.00172 -1.41933 D45 1.16149 0.00000 0.00000 -0.00105 -0.00105 1.16044 D46 -0.87973 0.00000 0.00000 0.00008 0.00008 -0.87965 D47 -2.67972 -0.00002 0.00000 -0.00160 -0.00160 -2.68132 D48 1.02257 0.00000 0.00000 -0.00095 -0.00095 1.02162 D49 1.28919 0.00000 0.00000 0.00009 0.00009 1.28928 D50 -0.51080 -0.00002 0.00000 -0.00159 -0.00159 -0.51239 D51 -3.09170 0.00000 0.00000 -0.00094 -0.00094 -3.09264 D52 -3.06227 0.00000 0.00000 0.00005 0.00005 -3.06222 D53 1.42093 -0.00001 0.00000 -0.00163 -0.00163 1.41930 D54 -1.15997 0.00000 0.00000 -0.00098 -0.00098 -1.16095 Item Value Threshold Converged? Maximum Force 0.000057 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.004466 0.001800 NO RMS Displacement 0.000580 0.001200 YES Predicted change in Energy=-1.025542D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.794259 0.716956 -0.461769 2 6 0 -0.805973 -0.742201 -0.418344 3 6 0 -1.991992 -1.400778 0.114007 4 6 0 -3.067679 -0.689847 0.530244 5 6 0 -3.056160 0.757435 0.486899 6 6 0 -1.969422 1.424991 0.029558 7 6 0 0.372071 1.382635 -0.753755 8 6 0 0.349270 -1.442614 -0.669846 9 1 0 -1.982938 -2.490115 0.147636 10 1 0 -3.963487 -1.179400 0.910966 11 1 0 -3.943970 1.283074 0.837012 12 1 0 -1.943048 2.514105 -0.002112 13 1 0 1.109730 1.034509 -1.470555 14 1 0 1.092139 -1.149406 -1.405593 15 16 0 1.597060 0.003082 0.730734 16 8 0 2.944290 -0.021554 0.264888 17 8 0 1.121830 0.047186 2.072286 18 1 0 0.481768 2.440797 -0.545555 19 1 0 0.442116 -2.488154 -0.399132 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459850 0.000000 3 C 2.500175 1.457313 0.000000 4 C 2.851600 2.453135 1.354909 0.000000 5 C 2.453122 2.851616 2.435033 1.447977 0.000000 6 C 1.457300 2.500190 2.827120 2.435035 1.354914 7 C 1.374304 2.452594 3.753557 4.216126 3.699036 8 C 2.452488 1.374198 2.469349 3.698975 4.216068 9 H 3.474138 2.181922 1.089894 2.136356 3.437076 10 H 3.940123 3.453708 2.137976 1.089533 2.180459 11 H 3.453694 3.940137 3.396471 2.180461 1.089533 12 H 2.181913 3.474149 3.916910 3.437077 2.136361 13 H 2.177995 2.816694 4.249957 4.942403 4.611186 14 H 2.816488 2.177914 3.447352 4.611154 4.942262 15 S 2.765879 2.765935 3.902880 4.720184 4.720272 16 O 3.879456 3.879513 5.127564 6.054817 6.054876 17 O 3.246756 3.246967 3.953144 4.524721 4.524767 18 H 2.146368 3.435977 4.616515 4.853540 4.051741 19 H 3.435880 2.146263 2.714881 4.051704 4.853538 6 7 8 9 10 6 C 0.000000 7 C 2.469406 0.000000 8 C 3.753486 2.826587 0.000000 9 H 3.916910 4.621338 2.684162 0.000000 10 H 3.396472 5.303997 4.600882 2.494638 0.000000 11 H 2.137982 4.600942 5.303952 4.307881 2.463661 12 H 1.089893 2.684207 4.621278 5.006618 4.307883 13 H 3.447317 1.085879 2.712116 4.960454 6.025824 14 H 4.249745 2.711941 1.085886 3.696771 5.561177 15 S 3.902982 2.368010 2.368257 4.401411 5.687744 16 O 5.127616 3.102530 3.102785 5.512270 7.033876 17 O 3.953090 3.214354 3.214909 4.447669 5.358510 18 H 2.714949 1.084015 3.887658 5.556004 5.915029 19 H 4.616491 3.887630 1.084002 2.485929 4.778967 11 12 13 14 15 11 H 0.000000 12 H 2.494645 0.000000 13 H 5.561164 3.696618 0.000000 14 H 6.025665 4.960185 2.184951 0.000000 15 S 5.687943 4.401666 2.479315 2.479327 0.000000 16 O 7.034026 5.512434 2.737268 2.737338 1.425710 17 O 5.358699 4.447728 3.677862 3.678091 1.423921 18 H 4.779014 2.486049 1.796554 3.741895 2.969047 19 H 5.915062 5.556008 3.742032 1.796591 2.969301 16 17 18 19 16 O 0.000000 17 O 2.567640 0.000000 18 H 3.575472 3.604461 0.000000 19 H 3.575740 3.605256 4.931284 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.656035 0.729835 -0.645278 2 6 0 -0.656095 -0.730014 -0.645224 3 6 0 -1.801666 -1.413563 -0.058548 4 6 0 -2.852862 -0.723922 0.446584 5 6 0 -2.852922 0.724055 0.446264 6 6 0 -1.801689 1.413557 -0.058996 7 6 0 0.485199 1.413184 -0.990719 8 6 0 0.484954 -1.413402 -0.990779 9 1 0 -1.783870 -2.503312 -0.058435 10 1 0 -3.719532 -1.231705 0.868629 11 1 0 -3.719728 1.231955 0.867887 12 1 0 -1.784004 2.503307 -0.059417 13 1 0 1.177663 1.092408 -1.763202 14 1 0 1.177514 -1.092543 -1.763151 15 16 0 1.810865 -0.000046 0.370480 16 8 0 3.125710 -0.000076 -0.180727 17 8 0 1.422043 0.000384 1.740286 18 1 0 0.601546 2.465535 -0.758105 19 1 0 0.601248 -2.465750 -0.758184 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0052565 0.7010984 0.6546101 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 337.7099475515 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\ksg115\Desktop\Y3 Comp Lab\Exercise 3\chelotropic\chelo opt pm6 TS berny.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000491 0.000021 -0.000022 Ang= 0.06 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.400174890160E-02 A.U. after 12 cycles NFock= 11 Conv=0.51D-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 0.000039782 0.000036448 -0.000013862 2 6 -0.000031511 0.000026024 0.000013561 3 6 -0.000018794 -0.000006591 0.000007731 4 6 0.000007072 -0.000012988 0.000002887 5 6 0.000008903 0.000014619 -0.000001328 6 6 -0.000021282 0.000003757 0.000004400 7 6 -0.000041782 -0.000011661 -0.000010809 8 6 0.000039837 -0.000035291 -0.000022494 9 1 -0.000001612 -0.000000309 -0.000002384 10 1 -0.000001693 -0.000000612 -0.000003491 11 1 -0.000000086 0.000000572 0.000000214 12 1 0.000000877 0.000000648 0.000003508 13 1 0.000001680 -0.000008676 0.000002768 14 1 0.000000329 0.000000580 -0.000001145 15 16 0.000013683 0.000009516 0.000017520 16 8 0.000001107 -0.000001834 0.000003544 17 8 0.000001426 -0.000004191 0.000004168 18 1 -0.000002760 -0.000003838 -0.000001402 19 1 0.000004826 -0.000006175 -0.000003389 ------------------------------------------------------------------- Cartesian Forces: Max 0.000041782 RMS 0.000014880 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000054592 RMS 0.000008067 Search for a saddle point. Step number 22 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 12 13 14 15 16 17 18 19 20 21 22 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 Eigenvalues --- -0.06345 0.00459 0.00563 0.00725 0.00921 Eigenvalues --- 0.01201 0.01245 0.01682 0.01944 0.02085 Eigenvalues --- 0.02274 0.02597 0.02677 0.02750 0.02974 Eigenvalues --- 0.03250 0.03467 0.03584 0.03971 0.04461 Eigenvalues --- 0.04684 0.05104 0.05202 0.06118 0.10152 Eigenvalues --- 0.10503 0.10806 0.10909 0.11428 0.11613 Eigenvalues --- 0.14990 0.15341 0.16156 0.25738 0.25767 Eigenvalues --- 0.26192 0.26325 0.27028 0.27078 0.27686 Eigenvalues --- 0.28125 0.32533 0.38127 0.40679 0.47680 Eigenvalues --- 0.50018 0.51287 0.52184 0.53702 0.54175 Eigenvalues --- 0.71445 Eigenvectors required to have negative eigenvalues: R17 R14 D19 D9 D12 1 -0.59105 -0.58365 -0.22886 0.20001 0.18011 D22 A31 A22 A28 D20 1 -0.17808 0.16034 0.11596 0.10804 -0.09713 RFO step: Lambda0=9.573537699D-09 Lambda=-3.28231120D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00014793 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75872 0.00001 0.00000 0.00000 0.00000 2.75872 R2 2.75390 0.00002 0.00000 0.00000 0.00000 2.75390 R3 2.59706 -0.00004 0.00000 -0.00006 -0.00006 2.59700 R4 2.75392 0.00002 0.00000 -0.00002 -0.00002 2.75390 R5 2.59686 0.00005 0.00000 0.00020 0.00020 2.59706 R6 2.56041 -0.00001 0.00000 0.00002 0.00002 2.56043 R7 2.05960 0.00000 0.00000 0.00000 0.00000 2.05960 R8 2.73628 0.00001 0.00000 0.00000 0.00000 2.73628 R9 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R10 2.56042 -0.00001 0.00000 0.00001 0.00001 2.56043 R11 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R12 2.05960 0.00000 0.00000 0.00000 0.00000 2.05960 R13 2.05201 0.00000 0.00000 0.00002 0.00002 2.05204 R14 4.47489 0.00002 0.00000 -0.00015 -0.00015 4.47474 R15 2.04849 0.00000 0.00000 -0.00001 -0.00001 2.04848 R16 2.05203 0.00000 0.00000 0.00000 0.00000 2.05202 R17 4.47536 0.00002 0.00000 -0.00031 -0.00031 4.47505 R18 2.04847 0.00001 0.00000 0.00000 0.00000 2.04847 R19 2.69420 0.00000 0.00000 0.00001 0.00001 2.69421 R20 2.69082 0.00000 0.00000 0.00002 0.00002 2.69084 A1 2.05909 0.00000 0.00000 0.00001 0.00001 2.05910 A2 2.09125 0.00000 0.00000 -0.00010 -0.00010 2.09115 A3 2.11842 0.00000 0.00000 0.00010 0.00010 2.11852 A4 2.05906 0.00000 0.00000 0.00003 0.00003 2.05909 A5 2.09123 -0.00001 0.00000 -0.00005 -0.00005 2.09118 A6 2.11845 0.00001 0.00000 0.00004 0.00004 2.11849 A7 2.11908 0.00000 0.00000 -0.00003 -0.00003 2.11904 A8 2.04451 0.00000 0.00000 0.00002 0.00002 2.04452 A9 2.11947 0.00000 0.00000 0.00002 0.00002 2.11949 A10 2.10475 0.00000 0.00000 0.00001 0.00001 2.10477 A11 2.12274 0.00000 0.00000 0.00000 0.00000 2.12273 A12 2.05568 0.00000 0.00000 -0.00001 -0.00001 2.05568 A13 2.10475 0.00000 0.00000 0.00002 0.00002 2.10477 A14 2.05569 0.00000 0.00000 -0.00001 -0.00001 2.05568 A15 2.12274 0.00000 0.00000 -0.00001 -0.00001 2.12273 A16 2.11907 0.00000 0.00000 -0.00003 -0.00003 2.11904 A17 2.04451 0.00000 0.00000 0.00001 0.00001 2.04452 A18 2.11947 0.00000 0.00000 0.00002 0.00002 2.11949 A19 2.16697 0.00001 0.00000 0.00000 0.00000 2.16696 A20 1.59444 0.00001 0.00000 -0.00004 -0.00004 1.59440 A21 2.11519 -0.00001 0.00000 -0.00004 -0.00004 2.11515 A22 1.44610 -0.00001 0.00000 0.00001 0.00001 1.44611 A23 1.95087 0.00000 0.00000 0.00005 0.00005 1.95092 A24 1.97788 0.00000 0.00000 0.00004 0.00004 1.97792 A25 2.16698 0.00000 0.00000 -0.00007 -0.00007 2.16692 A26 1.59436 -0.00001 0.00000 -0.00004 -0.00004 1.59432 A27 2.11519 0.00001 0.00000 0.00002 0.00002 2.11521 A28 1.44590 0.00000 0.00000 0.00019 0.00019 1.44608 A29 1.95094 0.00000 0.00000 0.00000 0.00000 1.95093 A30 1.97792 0.00000 0.00000 0.00001 0.00001 1.97793 A31 1.27900 0.00000 0.00000 0.00000 0.00000 1.27901 A32 1.86927 0.00000 0.00000 0.00002 0.00002 1.86930 A33 1.98224 0.00000 0.00000 0.00012 0.00012 1.98236 A34 1.86930 -0.00001 0.00000 -0.00006 -0.00006 1.86925 A35 1.98259 0.00001 0.00000 0.00008 0.00008 1.98267 A36 2.24434 0.00000 0.00000 -0.00011 -0.00011 2.24423 D1 -0.00029 0.00000 0.00000 0.00022 0.00022 -0.00007 D2 -2.96266 0.00000 0.00000 0.00009 0.00009 -2.96256 D3 2.96221 0.00000 0.00000 0.00027 0.00027 2.96248 D4 -0.00016 0.00000 0.00000 0.00015 0.00015 -0.00002 D5 -0.02519 0.00000 0.00000 -0.00009 -0.00009 -0.02528 D6 3.13366 0.00000 0.00000 -0.00016 -0.00016 3.13349 D7 -2.98476 0.00000 0.00000 -0.00012 -0.00012 -2.98488 D8 0.17409 0.00000 0.00000 -0.00019 -0.00019 0.17390 D9 0.64298 0.00000 0.00000 -0.00017 -0.00017 0.64281 D10 -0.79312 0.00000 0.00000 -0.00015 -0.00015 -0.79327 D11 -2.86148 0.00000 0.00000 -0.00016 -0.00016 -2.86163 D12 -2.68394 0.00000 0.00000 -0.00013 -0.00013 -2.68406 D13 2.16315 0.00000 0.00000 -0.00011 -0.00011 2.16304 D14 0.09479 0.00000 0.00000 -0.00011 -0.00011 0.09467 D15 0.02555 0.00000 0.00000 -0.00020 -0.00020 0.02536 D16 -3.13314 0.00000 0.00000 -0.00022 -0.00022 -3.13336 D17 2.98498 0.00000 0.00000 -0.00008 -0.00008 2.98490 D18 -0.17371 0.00000 0.00000 -0.00010 -0.00010 -0.17381 D19 -0.64258 0.00000 0.00000 -0.00020 -0.00020 -0.64278 D20 0.79321 0.00000 0.00000 0.00001 0.00001 0.79322 D21 2.86156 0.00000 0.00000 0.00000 0.00000 2.86156 D22 2.68448 0.00000 0.00000 -0.00033 -0.00033 2.68415 D23 -2.16292 0.00000 0.00000 -0.00012 -0.00012 -2.16304 D24 -0.09457 0.00000 0.00000 -0.00013 -0.00013 -0.09470 D25 -0.02598 0.00000 0.00000 0.00003 0.00003 -0.02595 D26 3.12078 0.00000 0.00000 -0.00005 -0.00005 3.12074 D27 3.13345 0.00000 0.00000 0.00006 0.00006 3.13350 D28 -0.00297 0.00000 0.00000 -0.00002 -0.00002 -0.00299 D29 -0.00017 0.00000 0.00000 0.00011 0.00011 -0.00006 D30 -3.13684 0.00000 0.00000 0.00008 0.00008 -3.13676 D31 3.13644 0.00000 0.00000 0.00018 0.00018 3.13663 D32 -0.00023 0.00000 0.00000 0.00016 0.00016 -0.00007 D33 0.02608 0.00000 0.00000 -0.00008 -0.00008 0.02600 D34 -3.13351 0.00000 0.00000 0.00000 0.00000 -3.13351 D35 -3.12062 0.00000 0.00000 -0.00005 -0.00005 -3.12067 D36 0.00297 0.00000 0.00000 0.00003 0.00003 0.00300 D37 0.87955 0.00001 0.00000 0.00021 0.00021 0.87975 D38 2.68126 0.00001 0.00000 0.00014 0.00014 2.68140 D39 -1.02216 0.00001 0.00000 0.00014 0.00014 -1.02202 D40 -1.28934 0.00001 0.00000 0.00021 0.00021 -1.28913 D41 0.51237 0.00000 0.00000 0.00014 0.00014 0.51251 D42 3.09214 0.00000 0.00000 0.00014 0.00014 3.09228 D43 3.06215 0.00001 0.00000 0.00015 0.00015 3.06230 D44 -1.41933 0.00000 0.00000 0.00008 0.00008 -1.41925 D45 1.16044 0.00000 0.00000 0.00008 0.00008 1.16052 D46 -0.87965 0.00001 0.00000 -0.00008 -0.00008 -0.87973 D47 -2.68132 0.00000 0.00000 -0.00012 -0.00012 -2.68144 D48 1.02162 0.00000 0.00000 0.00003 0.00003 1.02165 D49 1.28928 0.00000 0.00000 -0.00016 -0.00016 1.28912 D50 -0.51239 0.00000 0.00000 -0.00020 -0.00020 -0.51259 D51 -3.09264 0.00000 0.00000 -0.00004 -0.00004 -3.09268 D52 -3.06222 0.00000 0.00000 -0.00008 -0.00008 -3.06230 D53 1.41930 0.00000 0.00000 -0.00012 -0.00012 1.41918 D54 -1.16095 0.00000 0.00000 0.00003 0.00003 -1.16091 Item Value Threshold Converged? Maximum Force 0.000055 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.000593 0.001800 YES RMS Displacement 0.000148 0.001200 YES Predicted change in Energy=-1.162518D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4598 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4573 -DE/DX = 0.0 ! ! R3 R(1,7) 1.3743 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4573 -DE/DX = 0.0 ! ! R5 R(2,8) 1.3742 -DE/DX = 0.0001 ! ! R6 R(3,4) 1.3549 -DE/DX = 0.0 ! ! R7 R(3,9) 1.0899 -DE/DX = 0.0 ! ! R8 R(4,5) 1.448 -DE/DX = 0.0 ! ! R9 R(4,10) 1.0895 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3549 -DE/DX = 0.0 ! ! R11 R(5,11) 1.0895 -DE/DX = 0.0 ! ! R12 R(6,12) 1.0899 -DE/DX = 0.0 ! ! R13 R(7,13) 1.0859 -DE/DX = 0.0 ! ! R14 R(7,15) 2.368 -DE/DX = 0.0 ! ! R15 R(7,18) 1.084 -DE/DX = 0.0 ! ! R16 R(8,14) 1.0859 -DE/DX = 0.0 ! ! R17 R(8,15) 2.3683 -DE/DX = 0.0 ! ! R18 R(8,19) 1.084 -DE/DX = 0.0 ! ! R19 R(15,16) 1.4257 -DE/DX = 0.0 ! ! R20 R(15,17) 1.4239 -DE/DX = 0.0 ! ! A1 A(2,1,6) 117.9774 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.8199 -DE/DX = 0.0 ! ! A3 A(6,1,7) 121.3765 -DE/DX = 0.0 ! ! A4 A(1,2,3) 117.9755 -DE/DX = 0.0 ! ! A5 A(1,2,8) 119.8187 -DE/DX = 0.0 ! ! A6 A(3,2,8) 121.3785 -DE/DX = 0.0 ! ! A7 A(2,3,4) 121.4143 -DE/DX = 0.0 ! ! A8 A(2,3,9) 117.1416 -DE/DX = 0.0 ! ! A9 A(4,3,9) 121.4367 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.5935 -DE/DX = 0.0 ! ! A11 A(3,4,10) 121.6239 -DE/DX = 0.0 ! ! A12 A(5,4,10) 117.782 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.5933 -DE/DX = 0.0 ! ! A14 A(4,5,11) 117.7821 -DE/DX = 0.0 ! ! A15 A(6,5,11) 121.6239 -DE/DX = 0.0 ! ! A16 A(1,6,5) 121.4137 -DE/DX = 0.0 ! ! A17 A(1,6,12) 117.1419 -DE/DX = 0.0 ! ! A18 A(5,6,12) 121.4368 -DE/DX = 0.0 ! ! A19 A(1,7,13) 124.1581 -DE/DX = 0.0 ! ! A20 A(1,7,15) 91.3549 -DE/DX = 0.0 ! ! A21 A(1,7,18) 121.1914 -DE/DX = 0.0 ! ! A22 A(13,7,15) 82.8556 -DE/DX = 0.0 ! ! A23 A(13,7,18) 111.7765 -DE/DX = 0.0 ! ! A24 A(15,7,18) 113.3241 -DE/DX = 0.0 ! ! A25 A(2,8,14) 124.159 -DE/DX = 0.0 ! ! A26 A(2,8,15) 91.3499 -DE/DX = 0.0 ! ! A27 A(2,8,19) 121.1917 -DE/DX = 0.0 ! ! A28 A(14,8,15) 82.8438 -DE/DX = 0.0 ! ! A29 A(14,8,19) 111.7805 -DE/DX = 0.0 ! ! A30 A(15,8,19) 113.3263 -DE/DX = 0.0 ! ! A31 A(7,15,8) 73.2816 -DE/DX = 0.0 ! ! A32 A(7,15,16) 107.1014 -DE/DX = 0.0 ! ! A33 A(7,15,17) 113.5741 -DE/DX = 0.0 ! ! A34 A(8,15,16) 107.1032 -DE/DX = 0.0 ! ! A35 A(8,15,17) 113.5938 -DE/DX = 0.0 ! ! A36 A(16,15,17) 128.591 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.0165 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -169.7479 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 169.7221 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) -0.0093 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -1.4435 -DE/DX = 0.0 ! ! D6 D(2,1,6,12) 179.5453 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) -171.014 -DE/DX = 0.0 ! ! D8 D(7,1,6,12) 9.9748 -DE/DX = 0.0 ! ! D9 D(2,1,7,13) 36.8402 -DE/DX = 0.0 ! ! D10 D(2,1,7,15) -45.4422 -DE/DX = 0.0 ! ! D11 D(2,1,7,18) -163.9506 -DE/DX = 0.0 ! ! D12 D(6,1,7,13) -153.7783 -DE/DX = 0.0 ! ! D13 D(6,1,7,15) 123.9394 -DE/DX = 0.0 ! ! D14 D(6,1,7,18) 5.4309 -DE/DX = 0.0 ! ! D15 D(1,2,3,4) 1.4641 -DE/DX = 0.0 ! ! D16 D(1,2,3,9) -179.5158 -DE/DX = 0.0 ! ! D17 D(8,2,3,4) 171.027 -DE/DX = 0.0 ! ! D18 D(8,2,3,9) -9.9529 -DE/DX = 0.0 ! ! D19 D(1,2,8,14) -36.817 -DE/DX = 0.0 ! ! D20 D(1,2,8,15) 45.4476 -DE/DX = 0.0 ! ! D21 D(1,2,8,19) 163.9552 -DE/DX = 0.0 ! ! D22 D(3,2,8,14) 153.8093 -DE/DX = 0.0 ! ! D23 D(3,2,8,15) -123.9261 -DE/DX = 0.0 ! ! D24 D(3,2,8,19) -5.4185 -DE/DX = 0.0 ! ! D25 D(2,3,4,5) -1.4887 -DE/DX = 0.0 ! ! D26 D(2,3,4,10) 178.8077 -DE/DX = 0.0 ! ! D27 D(9,3,4,5) 179.5332 -DE/DX = 0.0 ! ! D28 D(9,3,4,10) -0.1704 -DE/DX = 0.0 ! ! D29 D(3,4,5,6) -0.0097 -DE/DX = 0.0 ! ! D30 D(3,4,5,11) -179.7278 -DE/DX = 0.0 ! ! D31 D(10,4,5,6) 179.705 -DE/DX = 0.0 ! ! D32 D(10,4,5,11) -0.0131 -DE/DX = 0.0 ! ! D33 D(4,5,6,1) 1.4944 -DE/DX = 0.0 ! ! D34 D(4,5,6,12) -179.5369 -DE/DX = 0.0 ! ! D35 D(11,5,6,1) -178.7986 -DE/DX = 0.0 ! ! D36 D(11,5,6,12) 0.1701 -DE/DX = 0.0 ! ! D37 D(1,7,15,8) 50.3943 -DE/DX = 0.0 ! ! D38 D(1,7,15,16) 153.6246 -DE/DX = 0.0 ! ! D39 D(1,7,15,17) -58.5654 -DE/DX = 0.0 ! ! D40 D(13,7,15,8) -73.8737 -DE/DX = 0.0 ! ! D41 D(13,7,15,16) 29.3566 -DE/DX = 0.0 ! ! D42 D(13,7,15,17) 177.1665 -DE/DX = 0.0 ! ! D43 D(18,7,15,8) 175.448 -DE/DX = 0.0 ! ! D44 D(18,7,15,16) -81.3217 -DE/DX = 0.0 ! ! D45 D(18,7,15,17) 66.4883 -DE/DX = 0.0 ! ! D46 D(2,8,15,7) -50.4002 -DE/DX = 0.0 ! ! D47 D(2,8,15,16) -153.6282 -DE/DX = 0.0 ! ! D48 D(2,8,15,17) 58.5345 -DE/DX = 0.0 ! ! D49 D(14,8,15,7) 73.8701 -DE/DX = 0.0 ! ! D50 D(14,8,15,16) -29.3578 -DE/DX = 0.0 ! ! D51 D(14,8,15,17) -177.1951 -DE/DX = 0.0 ! ! D52 D(19,8,15,7) -175.4521 -DE/DX = 0.0 ! ! D53 D(19,8,15,16) 81.3199 -DE/DX = 0.0 ! ! D54 D(19,8,15,17) -66.5174 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.794259 0.716956 -0.461769 2 6 0 -0.805973 -0.742201 -0.418344 3 6 0 -1.991992 -1.400778 0.114007 4 6 0 -3.067679 -0.689847 0.530244 5 6 0 -3.056160 0.757435 0.486899 6 6 0 -1.969422 1.424991 0.029558 7 6 0 0.372071 1.382635 -0.753755 8 6 0 0.349270 -1.442614 -0.669846 9 1 0 -1.982938 -2.490115 0.147636 10 1 0 -3.963487 -1.179400 0.910966 11 1 0 -3.943970 1.283074 0.837012 12 1 0 -1.943048 2.514105 -0.002112 13 1 0 1.109730 1.034509 -1.470555 14 1 0 1.092139 -1.149406 -1.405593 15 16 0 1.597060 0.003082 0.730734 16 8 0 2.944290 -0.021554 0.264888 17 8 0 1.121830 0.047186 2.072286 18 1 0 0.481768 2.440797 -0.545555 19 1 0 0.442116 -2.488154 -0.399132 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459850 0.000000 3 C 2.500175 1.457313 0.000000 4 C 2.851600 2.453135 1.354909 0.000000 5 C 2.453122 2.851616 2.435033 1.447977 0.000000 6 C 1.457300 2.500190 2.827120 2.435035 1.354914 7 C 1.374304 2.452594 3.753557 4.216126 3.699036 8 C 2.452488 1.374198 2.469349 3.698975 4.216068 9 H 3.474138 2.181922 1.089894 2.136356 3.437076 10 H 3.940123 3.453708 2.137976 1.089533 2.180459 11 H 3.453694 3.940137 3.396471 2.180461 1.089533 12 H 2.181913 3.474149 3.916910 3.437077 2.136361 13 H 2.177995 2.816694 4.249957 4.942403 4.611186 14 H 2.816488 2.177914 3.447352 4.611154 4.942262 15 S 2.765879 2.765935 3.902880 4.720184 4.720272 16 O 3.879456 3.879513 5.127564 6.054817 6.054876 17 O 3.246756 3.246967 3.953144 4.524721 4.524767 18 H 2.146368 3.435977 4.616515 4.853540 4.051741 19 H 3.435880 2.146263 2.714881 4.051704 4.853538 6 7 8 9 10 6 C 0.000000 7 C 2.469406 0.000000 8 C 3.753486 2.826587 0.000000 9 H 3.916910 4.621338 2.684162 0.000000 10 H 3.396472 5.303997 4.600882 2.494638 0.000000 11 H 2.137982 4.600942 5.303952 4.307881 2.463661 12 H 1.089893 2.684207 4.621278 5.006618 4.307883 13 H 3.447317 1.085879 2.712116 4.960454 6.025824 14 H 4.249745 2.711941 1.085886 3.696771 5.561177 15 S 3.902982 2.368010 2.368257 4.401411 5.687744 16 O 5.127616 3.102530 3.102785 5.512270 7.033876 17 O 3.953090 3.214354 3.214909 4.447669 5.358510 18 H 2.714949 1.084015 3.887658 5.556004 5.915029 19 H 4.616491 3.887630 1.084002 2.485929 4.778967 11 12 13 14 15 11 H 0.000000 12 H 2.494645 0.000000 13 H 5.561164 3.696618 0.000000 14 H 6.025665 4.960185 2.184951 0.000000 15 S 5.687943 4.401666 2.479315 2.479327 0.000000 16 O 7.034026 5.512434 2.737268 2.737338 1.425710 17 O 5.358699 4.447728 3.677862 3.678091 1.423921 18 H 4.779014 2.486049 1.796554 3.741895 2.969047 19 H 5.915062 5.556008 3.742032 1.796591 2.969301 16 17 18 19 16 O 0.000000 17 O 2.567640 0.000000 18 H 3.575472 3.604461 0.000000 19 H 3.575740 3.605256 4.931284 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.656035 0.729835 -0.645278 2 6 0 -0.656095 -0.730014 -0.645224 3 6 0 -1.801666 -1.413563 -0.058548 4 6 0 -2.852862 -0.723922 0.446584 5 6 0 -2.852922 0.724055 0.446264 6 6 0 -1.801689 1.413557 -0.058996 7 6 0 0.485199 1.413184 -0.990719 8 6 0 0.484954 -1.413402 -0.990779 9 1 0 -1.783870 -2.503312 -0.058435 10 1 0 -3.719532 -1.231705 0.868629 11 1 0 -3.719728 1.231955 0.867887 12 1 0 -1.784004 2.503307 -0.059417 13 1 0 1.177663 1.092408 -1.763202 14 1 0 1.177514 -1.092543 -1.763151 15 16 0 1.810865 -0.000046 0.370480 16 8 0 3.125710 -0.000076 -0.180727 17 8 0 1.422043 0.000384 1.740286 18 1 0 0.601546 2.465535 -0.758105 19 1 0 0.601248 -2.465750 -0.758184 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0052565 0.7010984 0.6546101 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.17909 -1.10952 -1.09180 -1.03167 -0.99735 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 -0.52193 -0.51225 Alpha occ. eigenvalues -- -0.48191 -0.46679 -0.44362 -0.43514 -0.43166 Alpha occ. eigenvalues -- -0.41521 -0.39891 -0.32946 -0.32942 Alpha virt. eigenvalues -- -0.05484 -0.01558 0.01625 0.02778 0.04673 Alpha virt. eigenvalues -- 0.08205 0.10205 0.13077 0.13406 0.14856 Alpha virt. eigenvalues -- 0.15965 0.16994 0.17581 0.18357 0.19662 Alpha virt. eigenvalues -- 0.19752 0.20192 0.20424 0.20817 0.21388 Alpha virt. eigenvalues -- 0.21510 0.21532 0.22060 0.28955 0.29296 Alpha virt. eigenvalues -- 0.30124 0.30214 0.33744 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17909 -1.10952 -1.09180 -1.03167 -0.99735 1 1 C 1S 0.06066 0.41300 -0.05955 -0.25017 -0.30088 2 1PX 0.02543 -0.02948 0.00346 -0.18553 0.00020 3 1PY -0.01003 -0.06035 0.00581 0.02714 -0.20439 4 1PZ 0.00350 0.03335 0.00417 0.06582 -0.01894 5 2 C 1S 0.06066 0.41306 -0.05958 -0.25040 0.30062 6 1PX 0.02542 -0.02945 0.00345 -0.18557 -0.00030 7 1PY 0.01003 0.06032 -0.00580 -0.02697 -0.20443 8 1PZ 0.00349 0.03335 0.00417 0.06584 0.01901 9 3 C 1S 0.01806 0.32677 -0.04898 0.17452 0.38233 10 1PX 0.00965 0.01728 0.00022 -0.15223 0.03730 11 1PY 0.00713 0.11650 -0.01663 0.06356 0.00331 12 1PZ -0.00276 -0.00817 0.00172 0.06944 -0.01754 13 4 C 1S 0.00848 0.29619 -0.04779 0.38775 0.17287 14 1PX 0.00569 0.09897 -0.01416 0.03794 0.07632 15 1PY 0.00161 0.04476 -0.00722 0.06447 -0.11987 16 1PZ -0.00227 -0.04784 0.00738 -0.01981 -0.03664 17 5 C 1S 0.00847 0.29618 -0.04778 0.38782 -0.17265 18 1PX 0.00569 0.09897 -0.01415 0.03799 -0.07632 19 1PY -0.00162 -0.04478 0.00723 -0.06442 -0.11990 20 1PZ -0.00227 -0.04781 0.00737 -0.01979 0.03668 21 6 C 1S 0.01806 0.32673 -0.04897 0.17472 -0.38228 22 1PX 0.00965 0.01726 0.00023 -0.15219 -0.03742 23 1PY -0.00713 -0.11650 0.01663 -0.06354 0.00330 24 1PZ -0.00276 -0.00813 0.00171 0.06942 0.01758 25 7 C 1S 0.06749 0.19931 -0.05038 -0.31626 -0.30288 26 1PX 0.00851 -0.08852 -0.00022 0.05474 0.09982 27 1PY -0.02723 -0.06518 0.01343 0.07967 -0.00179 28 1PZ 0.01848 0.02933 0.00668 -0.00868 -0.03427 29 8 C 1S 0.06747 0.19940 -0.05042 -0.31654 0.30264 30 1PX 0.00849 -0.08854 -0.00022 0.05481 -0.09977 31 1PY 0.02722 0.06520 -0.01343 -0.07969 -0.00186 32 1PZ 0.01847 0.02935 0.00667 -0.00872 0.03429 33 9 H 1S 0.00608 0.09962 -0.01538 0.04579 0.17473 34 10 H 1S 0.00150 0.08382 -0.01416 0.14411 0.06977 35 11 H 1S 0.00150 0.08382 -0.01416 0.14414 -0.06968 36 12 H 1S 0.00608 0.09960 -0.01537 0.04588 -0.17471 37 13 H 1S 0.03844 0.06962 -0.03630 -0.14299 -0.09392 38 14 H 1S 0.03843 0.06965 -0.03631 -0.14309 0.09379 39 15 S 1S 0.63390 -0.02778 -0.00744 -0.02249 -0.00001 40 1PX 0.15143 -0.12073 -0.30231 0.09625 0.00004 41 1PY 0.00008 0.00000 0.00009 0.00002 -0.04853 42 1PZ 0.14318 0.00138 0.36670 0.07494 0.00005 43 1D 0 0.04156 0.00557 0.07699 0.00422 0.00000 44 1D+1 -0.07307 0.01519 0.00933 -0.01605 -0.00001 45 1D-1 0.00003 0.00000 0.00003 0.00000 0.00366 46 1D+2 0.05203 -0.01259 -0.04377 0.00717 0.00000 47 1D-2 -0.00001 0.00000 -0.00001 0.00000 0.00447 48 16 O 1S 0.42850 -0.15829 -0.57018 0.08783 0.00003 49 1PX -0.22780 0.04861 0.17943 -0.00867 0.00000 50 1PY 0.00002 0.00000 0.00001 0.00000 -0.01147 51 1PZ 0.12379 -0.03187 -0.04362 0.03046 0.00002 52 17 O 1S 0.44565 0.02135 0.58784 0.06685 0.00006 53 1PX 0.09693 -0.01912 0.02873 0.02636 0.00002 54 1PY -0.00007 0.00000 -0.00006 0.00000 -0.01147 55 1PZ -0.24613 -0.00874 -0.18222 -0.00623 0.00000 56 18 H 1S 0.02308 0.06505 -0.01685 -0.10623 -0.14083 57 19 H 1S 0.02307 0.06509 -0.01686 -0.10635 0.14075 6 7 8 9 10 O O O O O Eigenvalues -- -0.91015 -0.85897 -0.78218 -0.73673 -0.73125 1 1 C 1S 0.13121 -0.19803 0.20642 0.21134 -0.02942 2 1PX 0.15858 0.21373 0.04183 -0.13355 -0.03363 3 1PY 0.08662 0.07074 -0.31044 0.12608 -0.04745 4 1PZ -0.05863 -0.08260 -0.03362 0.06267 0.05930 5 2 C 1S -0.13113 -0.19803 0.20640 -0.21132 -0.02968 6 1PX -0.15857 0.21371 0.04185 0.13360 -0.03345 7 1PY 0.08667 -0.07076 0.31045 0.12598 0.04761 8 1PZ 0.05867 -0.08263 -0.03367 -0.06283 0.05922 9 3 C 1S 0.28207 -0.18682 -0.29077 -0.12659 0.03956 10 1PX -0.16700 -0.14967 0.01805 -0.26164 -0.01103 11 1PY 0.01300 -0.01753 0.19787 0.01173 0.01228 12 1PZ 0.07694 0.07986 -0.01357 0.13105 0.01564 13 4 C 1S 0.28036 0.29488 0.10221 0.24445 -0.03369 14 1PX 0.06411 -0.15315 -0.10913 -0.06758 0.05672 15 1PY -0.18576 0.11617 0.20261 -0.15083 -0.03135 16 1PZ -0.03181 0.07637 0.05051 0.03391 -0.02279 17 5 C 1S -0.28043 0.29487 0.10218 -0.24441 -0.03399 18 1PX -0.06407 -0.15314 -0.10913 0.06754 0.05681 19 1PY -0.18573 -0.11616 -0.20261 -0.15085 0.03116 20 1PZ 0.03187 0.07641 0.05058 -0.03380 -0.02284 21 6 C 1S -0.28205 -0.18683 -0.29077 0.12657 0.03972 22 1PX 0.16706 -0.14966 0.01809 0.26165 -0.01072 23 1PY 0.01297 0.01756 -0.19787 0.01173 -0.01226 24 1PZ -0.07693 0.07984 -0.01351 -0.13103 0.01548 25 7 C 1S 0.35977 0.28083 -0.16838 -0.24334 -0.08847 26 1PX -0.03076 0.10640 -0.06142 -0.20061 0.06981 27 1PY 0.00312 0.01004 -0.17413 -0.06878 -0.05503 28 1PZ 0.00223 -0.04932 0.01182 0.08757 0.04786 29 8 C 1S -0.35972 0.28079 -0.16836 0.24347 -0.08812 30 1PX 0.03076 0.10641 -0.06140 0.20054 0.07007 31 1PY 0.00314 -0.01005 0.17416 -0.06886 0.05491 32 1PZ -0.00223 -0.04933 0.01179 -0.08768 0.04771 33 9 H 1S 0.11678 -0.07304 -0.24978 -0.06683 0.00920 34 10 H 1S 0.13796 0.18816 0.05355 0.19402 -0.03986 35 11 H 1S -0.13800 0.18815 0.05353 -0.19397 -0.04010 36 12 H 1S -0.11677 -0.07304 -0.24977 0.06685 0.00929 37 13 H 1S 0.14829 0.19274 -0.08305 -0.20664 -0.02100 38 14 H 1S -0.14825 0.19272 -0.08301 0.20669 -0.02070 39 15 S 1S 0.00001 0.09477 -0.00696 -0.00032 0.50448 40 1PX -0.00002 -0.08008 -0.00409 0.00006 -0.06769 41 1PY 0.06995 0.00002 -0.00001 -0.09162 -0.00009 42 1PZ -0.00004 -0.07202 0.00408 0.00006 -0.05750 43 1D 0 0.00000 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1PY 1.13170 32 1PZ 1.08877 33 9 H 1S 0.84452 34 10 H 1S 0.84977 35 11 H 1S 0.84977 36 12 H 1S 0.84451 37 13 H 1S 0.82429 38 14 H 1S 0.82429 39 15 S 1S 1.80189 40 1PX 0.81614 41 1PY 0.75529 42 1PZ 0.80752 43 1D 0 0.10738 44 1D+1 0.20232 45 1D-1 0.05506 46 1D+2 0.06769 47 1D-2 0.04649 48 16 O 1S 1.87419 49 1PX 1.51526 50 1PY 1.64437 51 1PZ 1.63901 52 17 O 1S 1.87480 53 1PX 1.66808 54 1PY 1.63612 55 1PZ 1.46485 56 18 H 1S 0.83411 57 19 H 1S 0.83412 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.948716 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.948823 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.172155 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.125534 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.125489 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.172202 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 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0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.412546 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.844518 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.849770 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.849774 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.844511 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.824288 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.824292 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.659795 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.672829 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.643856 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.834112 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 C 0.000000 8 C 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.834122 Mulliken charges: 1 1 C 0.051284 2 C 0.051177 3 C -0.172155 4 C -0.125534 5 C -0.125489 6 C -0.172202 7 C -0.412667 8 C -0.412546 9 H 0.155482 10 H 0.150230 11 H 0.150226 12 H 0.155489 13 H 0.175712 14 H 0.175708 15 S 1.340205 16 O -0.672829 17 O -0.643856 18 H 0.165888 19 H 0.165878 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.051284 2 C 0.051177 3 C -0.016673 4 C 0.024696 5 C 0.024736 6 C -0.016713 7 C -0.071067 8 C -0.070961 15 S 1.340205 16 O -0.672829 17 O -0.643856 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.2226 Y= -0.0012 Z= -1.9521 Tot= 3.7678 N-N= 3.377099475515D+02 E-N=-6.035187646928D+02 KE=-3.434125354289D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.179089 -0.911275 2 O -1.109521 -1.101029 3 O -1.091801 -0.871275 4 O -1.031670 -1.024889 5 O -0.997345 -1.002876 6 O -0.910151 -0.910252 7 O -0.858966 -0.859471 8 O -0.782184 -0.777061 9 O -0.736734 -0.735606 10 O -0.731248 -0.607856 11 O -0.640870 -0.624415 12 O -0.619888 -0.575830 13 O -0.601204 -0.606870 14 O -0.554948 -0.472062 15 O -0.552545 -0.403017 16 O -0.541594 -0.426838 17 O -0.537172 -0.519985 18 O -0.532717 -0.426731 19 O -0.521928 -0.533830 20 O -0.512251 -0.481281 21 O -0.481914 -0.442150 22 O -0.466790 -0.448289 23 O -0.443618 -0.438848 24 O -0.435137 -0.269254 25 O -0.431655 -0.268676 26 O -0.415212 -0.381835 27 O -0.398907 -0.404885 28 O -0.329457 -0.296969 29 O -0.329420 -0.347272 30 V -0.054835 -0.293527 31 V -0.015583 -0.176800 32 V 0.016254 -0.263509 33 V 0.027783 -0.230606 34 V 0.046726 -0.097482 35 V 0.082052 -0.238586 36 V 0.102054 -0.037311 37 V 0.130767 -0.214238 38 V 0.134063 -0.206935 39 V 0.148556 -0.229269 40 V 0.159655 -0.195991 41 V 0.169943 -0.217918 42 V 0.175806 -0.197587 43 V 0.183569 -0.207575 44 V 0.196622 -0.235354 45 V 0.197517 -0.222735 46 V 0.201915 -0.240597 47 V 0.204243 -0.244142 48 V 0.208174 -0.268423 49 V 0.213879 -0.230401 50 V 0.215101 -0.230318 51 V 0.215316 -0.232409 52 V 0.220598 -0.224952 53 V 0.289555 -0.077353 54 V 0.292965 -0.123734 55 V 0.301244 -0.085619 56 V 0.302142 -0.106759 57 V 0.337442 -0.036246 Total kinetic energy from orbitals=-3.434125354289D+01 1|1| IMPERIAL COLLEGE-CHWS-275|FTS|RPM6|ZDO|C8H8O2S1|KSG115|13-Dec-201 7|0||# opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity gfprint inte gral=grid=ultrafine pop=full||Title Card Required||0,1|C,-0.7942588368 ,0.7169557612,-0.4617691437|C,-0.8059734548,-0.7422008796,-0.418344061 2|C,-1.9919919581,-1.4007775678,0.1140069487|C,-3.0676789132,-0.689846 9919,0.5302436301|C,-3.0561604631,0.7574352805,0.4868985464|C,-1.96942 18428,1.4249912029,0.0295579463|C,0.3720712326,1.3826350628,-0.7537554 526|C,0.3492697716,-1.4426140221,-0.6698464137|H,-1.982937969,-2.49011 49615,0.1476355219|H,-3.9634866118,-1.1793995713,0.9109656326|H,-3.943 9704113,1.2830735957,0.8370123061|H,-1.9430482075,2.5141045501,-0.0021 115426|H,1.1097303524,1.0345086126,-1.4705547354|H,1.0921391817,-1.149 4060017,-1.4055928072|S,1.5970602569,0.0030820066,0.7307336078|O,2.944 2904745,-0.0215536826,0.2648876612|O,1.1218302311,0.0471863815,2.07228 5626|H,0.4817684333,2.4407969211,-0.5455548488|H,0.4421157342,-2.48815 36965,-0.3991324218||Version=EM64W-G09RevD.01|State=1-A|HF=0.0040017|R MSD=5.082e-009|RMSF=1.488e-005|Dipole=-1.2163804,-0.0159344,-0.8470856 |PG=C01 [X(C8H8O2S1)]||@ TOWERING GENIUS DISDAINS A BEATEN PATH. IT SEEKS REGIONS HITHERTO UNEXPLORED. -- ABRAHAM LINCOLN Job cpu time: 0 days 0 hours 2 minutes 45.0 seconds. File lengths (MBytes): RWF= 29 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Dec 13 17:28:59 2017. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,24=100,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ksg115\Desktop\Y3 Comp Lab\Exercise 3\chelotropic\chelo opt pm6 TS berny.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.7942588368,0.7169557612,-0.4617691437 C,0,-0.8059734548,-0.7422008796,-0.4183440612 C,0,-1.9919919581,-1.4007775678,0.1140069487 C,0,-3.0676789132,-0.6898469919,0.5302436301 C,0,-3.0561604631,0.7574352805,0.4868985464 C,0,-1.9694218428,1.4249912029,0.0295579463 C,0,0.3720712326,1.3826350628,-0.7537554526 C,0,0.3492697716,-1.4426140221,-0.6698464137 H,0,-1.982937969,-2.4901149615,0.1476355219 H,0,-3.9634866118,-1.1793995713,0.9109656326 H,0,-3.9439704113,1.2830735957,0.8370123061 H,0,-1.9430482075,2.5141045501,-0.0021115426 H,0,1.1097303524,1.0345086126,-1.4705547354 H,0,1.0921391817,-1.1494060017,-1.4055928072 S,0,1.5970602569,0.0030820066,0.7307336078 O,0,2.9442904745,-0.0215536826,0.2648876612 O,0,1.1218302311,0.0471863815,2.072285626 H,0,0.4817684333,2.4407969211,-0.5455548488 H,0,0.4421157342,-2.4881536965,-0.3991324218 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4598 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4573 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.3743 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4573 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.3742 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.3549 calculate D2E/DX2 analytically ! ! R7 R(3,9) 1.0899 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.448 calculate D2E/DX2 analytically ! ! R9 R(4,10) 1.0895 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3549 calculate D2E/DX2 analytically ! ! R11 R(5,11) 1.0895 calculate D2E/DX2 analytically ! ! R12 R(6,12) 1.0899 calculate D2E/DX2 analytically ! ! R13 R(7,13) 1.0859 calculate D2E/DX2 analytically ! ! R14 R(7,15) 2.368 calculate D2E/DX2 analytically ! ! R15 R(7,18) 1.084 calculate D2E/DX2 analytically ! ! R16 R(8,14) 1.0859 calculate D2E/DX2 analytically ! ! R17 R(8,15) 2.3683 calculate D2E/DX2 analytically ! ! R18 R(8,19) 1.084 calculate D2E/DX2 analytically ! ! R19 R(15,16) 1.4257 calculate D2E/DX2 analytically ! ! R20 R(15,17) 1.4239 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 117.9774 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 119.8199 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 121.3765 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 117.9755 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 119.8187 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 121.3785 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 121.4143 calculate D2E/DX2 analytically ! ! A8 A(2,3,9) 117.1416 calculate D2E/DX2 analytically ! ! A9 A(4,3,9) 121.4367 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 120.5935 calculate D2E/DX2 analytically ! ! A11 A(3,4,10) 121.6239 calculate D2E/DX2 analytically ! ! A12 A(5,4,10) 117.782 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 120.5933 calculate D2E/DX2 analytically ! ! A14 A(4,5,11) 117.7821 calculate D2E/DX2 analytically ! ! A15 A(6,5,11) 121.6239 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 121.4137 calculate D2E/DX2 analytically ! ! A17 A(1,6,12) 117.1419 calculate D2E/DX2 analytically ! ! A18 A(5,6,12) 121.4368 calculate D2E/DX2 analytically ! ! A19 A(1,7,13) 124.1581 calculate D2E/DX2 analytically ! ! A20 A(1,7,15) 91.3549 calculate D2E/DX2 analytically ! ! A21 A(1,7,18) 121.1914 calculate D2E/DX2 analytically ! ! A22 A(13,7,15) 82.8556 calculate D2E/DX2 analytically ! ! A23 A(13,7,18) 111.7765 calculate D2E/DX2 analytically ! ! A24 A(15,7,18) 113.3241 calculate D2E/DX2 analytically ! ! A25 A(2,8,14) 124.159 calculate D2E/DX2 analytically ! ! A26 A(2,8,15) 91.3499 calculate D2E/DX2 analytically ! ! A27 A(2,8,19) 121.1917 calculate D2E/DX2 analytically ! ! A28 A(14,8,15) 82.8438 calculate D2E/DX2 analytically ! ! A29 A(14,8,19) 111.7805 calculate D2E/DX2 analytically ! ! A30 A(15,8,19) 113.3263 calculate D2E/DX2 analytically ! ! A31 A(7,15,8) 73.2816 calculate D2E/DX2 analytically ! ! A32 A(7,15,16) 107.1014 calculate D2E/DX2 analytically ! ! A33 A(7,15,17) 113.5741 calculate D2E/DX2 analytically ! ! A34 A(8,15,16) 107.1032 calculate D2E/DX2 analytically ! ! A35 A(8,15,17) 113.5938 calculate D2E/DX2 analytically ! ! A36 A(16,15,17) 128.591 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -0.0165 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -169.7479 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 169.7221 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) -0.0093 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -1.4435 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,12) 179.5453 calculate D2E/DX2 analytically ! ! D7 D(7,1,6,5) -171.014 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,12) 9.9748 calculate D2E/DX2 analytically ! ! D9 D(2,1,7,13) 36.8402 calculate D2E/DX2 analytically ! ! D10 D(2,1,7,15) -45.4422 calculate D2E/DX2 analytically ! ! D11 D(2,1,7,18) -163.9506 calculate D2E/DX2 analytically ! ! D12 D(6,1,7,13) -153.7783 calculate D2E/DX2 analytically ! ! D13 D(6,1,7,15) 123.9394 calculate D2E/DX2 analytically ! ! D14 D(6,1,7,18) 5.4309 calculate D2E/DX2 analytically ! ! D15 D(1,2,3,4) 1.4641 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,9) -179.5158 calculate D2E/DX2 analytically ! ! D17 D(8,2,3,4) 171.027 calculate D2E/DX2 analytically ! ! D18 D(8,2,3,9) -9.9529 calculate D2E/DX2 analytically ! ! D19 D(1,2,8,14) -36.817 calculate D2E/DX2 analytically ! ! D20 D(1,2,8,15) 45.4476 calculate D2E/DX2 analytically ! ! D21 D(1,2,8,19) 163.9552 calculate D2E/DX2 analytically ! ! D22 D(3,2,8,14) 153.8093 calculate D2E/DX2 analytically ! ! D23 D(3,2,8,15) -123.9261 calculate D2E/DX2 analytically ! ! D24 D(3,2,8,19) -5.4185 calculate D2E/DX2 analytically ! ! D25 D(2,3,4,5) -1.4887 calculate D2E/DX2 analytically ! ! D26 D(2,3,4,10) 178.8077 calculate D2E/DX2 analytically ! ! D27 D(9,3,4,5) 179.5332 calculate D2E/DX2 analytically ! ! D28 D(9,3,4,10) -0.1704 calculate D2E/DX2 analytically ! ! D29 D(3,4,5,6) -0.0097 calculate D2E/DX2 analytically ! ! D30 D(3,4,5,11) -179.7278 calculate D2E/DX2 analytically ! ! D31 D(10,4,5,6) 179.705 calculate D2E/DX2 analytically ! ! D32 D(10,4,5,11) -0.0131 calculate D2E/DX2 analytically ! ! D33 D(4,5,6,1) 1.4944 calculate D2E/DX2 analytically ! ! D34 D(4,5,6,12) -179.5369 calculate D2E/DX2 analytically ! ! D35 D(11,5,6,1) -178.7986 calculate D2E/DX2 analytically ! ! D36 D(11,5,6,12) 0.1701 calculate D2E/DX2 analytically ! ! D37 D(1,7,15,8) 50.3943 calculate D2E/DX2 analytically ! ! D38 D(1,7,15,16) 153.6246 calculate D2E/DX2 analytically ! ! D39 D(1,7,15,17) -58.5654 calculate D2E/DX2 analytically ! ! D40 D(13,7,15,8) -73.8737 calculate D2E/DX2 analytically ! ! D41 D(13,7,15,16) 29.3566 calculate D2E/DX2 analytically ! ! D42 D(13,7,15,17) 177.1665 calculate D2E/DX2 analytically ! ! D43 D(18,7,15,8) 175.448 calculate D2E/DX2 analytically ! ! D44 D(18,7,15,16) -81.3217 calculate D2E/DX2 analytically ! ! D45 D(18,7,15,17) 66.4883 calculate D2E/DX2 analytically ! ! D46 D(2,8,15,7) -50.4002 calculate D2E/DX2 analytically ! ! D47 D(2,8,15,16) -153.6282 calculate D2E/DX2 analytically ! ! D48 D(2,8,15,17) 58.5345 calculate D2E/DX2 analytically ! ! D49 D(14,8,15,7) 73.8701 calculate D2E/DX2 analytically ! ! D50 D(14,8,15,16) -29.3578 calculate D2E/DX2 analytically ! ! D51 D(14,8,15,17) -177.1951 calculate D2E/DX2 analytically ! ! D52 D(19,8,15,7) -175.4521 calculate D2E/DX2 analytically ! ! D53 D(19,8,15,16) 81.3199 calculate D2E/DX2 analytically ! ! D54 D(19,8,15,17) -66.5174 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 -0.794259 0.716956 -0.461769 2 6 0 -0.805973 -0.742201 -0.418344 3 6 0 -1.991992 -1.400778 0.114007 4 6 0 -3.067679 -0.689847 0.530244 5 6 0 -3.056160 0.757435 0.486899 6 6 0 -1.969422 1.424991 0.029558 7 6 0 0.372071 1.382635 -0.753755 8 6 0 0.349270 -1.442614 -0.669846 9 1 0 -1.982938 -2.490115 0.147636 10 1 0 -3.963487 -1.179400 0.910966 11 1 0 -3.943970 1.283074 0.837012 12 1 0 -1.943048 2.514105 -0.002112 13 1 0 1.109730 1.034509 -1.470555 14 1 0 1.092139 -1.149406 -1.405593 15 16 0 1.597060 0.003082 0.730734 16 8 0 2.944290 -0.021554 0.264888 17 8 0 1.121830 0.047186 2.072286 18 1 0 0.481768 2.440797 -0.545555 19 1 0 0.442116 -2.488154 -0.399132 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459850 0.000000 3 C 2.500175 1.457313 0.000000 4 C 2.851600 2.453135 1.354909 0.000000 5 C 2.453122 2.851616 2.435033 1.447977 0.000000 6 C 1.457300 2.500190 2.827120 2.435035 1.354914 7 C 1.374304 2.452594 3.753557 4.216126 3.699036 8 C 2.452488 1.374198 2.469349 3.698975 4.216068 9 H 3.474138 2.181922 1.089894 2.136356 3.437076 10 H 3.940123 3.453708 2.137976 1.089533 2.180459 11 H 3.453694 3.940137 3.396471 2.180461 1.089533 12 H 2.181913 3.474149 3.916910 3.437077 2.136361 13 H 2.177995 2.816694 4.249957 4.942403 4.611186 14 H 2.816488 2.177914 3.447352 4.611154 4.942262 15 S 2.765879 2.765935 3.902880 4.720184 4.720272 16 O 3.879456 3.879513 5.127564 6.054817 6.054876 17 O 3.246756 3.246967 3.953144 4.524721 4.524767 18 H 2.146368 3.435977 4.616515 4.853540 4.051741 19 H 3.435880 2.146263 2.714881 4.051704 4.853538 6 7 8 9 10 6 C 0.000000 7 C 2.469406 0.000000 8 C 3.753486 2.826587 0.000000 9 H 3.916910 4.621338 2.684162 0.000000 10 H 3.396472 5.303997 4.600882 2.494638 0.000000 11 H 2.137982 4.600942 5.303952 4.307881 2.463661 12 H 1.089893 2.684207 4.621278 5.006618 4.307883 13 H 3.447317 1.085879 2.712116 4.960454 6.025824 14 H 4.249745 2.711941 1.085886 3.696771 5.561177 15 S 3.902982 2.368010 2.368257 4.401411 5.687744 16 O 5.127616 3.102530 3.102785 5.512270 7.033876 17 O 3.953090 3.214354 3.214909 4.447669 5.358510 18 H 2.714949 1.084015 3.887658 5.556004 5.915029 19 H 4.616491 3.887630 1.084002 2.485929 4.778967 11 12 13 14 15 11 H 0.000000 12 H 2.494645 0.000000 13 H 5.561164 3.696618 0.000000 14 H 6.025665 4.960185 2.184951 0.000000 15 S 5.687943 4.401666 2.479315 2.479327 0.000000 16 O 7.034026 5.512434 2.737268 2.737338 1.425710 17 O 5.358699 4.447728 3.677862 3.678091 1.423921 18 H 4.779014 2.486049 1.796554 3.741895 2.969047 19 H 5.915062 5.556008 3.742032 1.796591 2.969301 16 17 18 19 16 O 0.000000 17 O 2.567640 0.000000 18 H 3.575472 3.604461 0.000000 19 H 3.575740 3.605256 4.931284 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.656035 0.729835 -0.645278 2 6 0 -0.656095 -0.730014 -0.645224 3 6 0 -1.801666 -1.413563 -0.058548 4 6 0 -2.852862 -0.723922 0.446584 5 6 0 -2.852922 0.724055 0.446264 6 6 0 -1.801689 1.413557 -0.058996 7 6 0 0.485199 1.413184 -0.990719 8 6 0 0.484954 -1.413402 -0.990779 9 1 0 -1.783870 -2.503312 -0.058435 10 1 0 -3.719532 -1.231705 0.868629 11 1 0 -3.719728 1.231955 0.867887 12 1 0 -1.784004 2.503307 -0.059417 13 1 0 1.177663 1.092408 -1.763202 14 1 0 1.177514 -1.092543 -1.763151 15 16 0 1.810865 -0.000046 0.370480 16 8 0 3.125710 -0.000076 -0.180727 17 8 0 1.422043 0.000384 1.740286 18 1 0 0.601546 2.465535 -0.758105 19 1 0 0.601248 -2.465750 -0.758184 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0052565 0.7010984 0.6546101 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -1.239726925673 1.379188829447 -1.219398271783 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 -1.239839079972 -1.379527246711 -1.219297483700 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 -3.404654378333 -2.671247169926 -0.110639865177 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 -5.391128773154 -1.368014759469 0.843920733361 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 -5.391240693252 1.368265184042 0.843317554445 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C6 Shell 6 SP 6 bf 21 - 24 -3.404698817107 2.671236208350 -0.111486489237 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C7 Shell 7 SP 6 bf 25 - 28 0.916892991243 2.670531350729 -1.872187422821 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C8 Shell 8 SP 6 bf 29 - 32 0.916430009129 -2.670943600066 -1.872301192120 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H9 Shell 9 S 6 bf 33 - 33 -3.371025115849 -4.730573661849 -0.110426312099 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H10 Shell 10 S 6 bf 34 - 34 -7.028897748520 -2.327585608866 1.641469994595 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H11 Shell 11 S 6 bf 35 - 35 -7.029267106553 2.328058184551 1.640069033044 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H12 Shell 12 S 6 bf 36 - 36 -3.371278481269 4.730563873663 -0.112282357214 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H13 Shell 13 S 6 bf 37 - 37 2.225460252536 2.064352407964 -3.331969449981 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H14 Shell 14 S 6 bf 38 - 38 2.225179228789 -2.064607308046 -3.331872403040 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom S15 Shell 15 SPD 6 bf 39 - 47 3.422038081449 -0.000086972962 0.700106083723 0.1312982083D+02 -0.9737395526D-02 -0.8104943356D-02 0.6633434386D-02 0.3780719926D+01 -0.7265876782D-01 -0.1715478915D-01 0.5958177963D-01 0.1487051804D+01 -0.1716155198D+00 0.7369785762D-01 0.2401949582D+00 0.6796332161D+00 0.1289776243D+00 0.3965149986D+00 0.4648114679D+00 0.3382303503D+00 0.7288614510D+00 0.4978084880D+00 0.3434092326D+00 0.1737022754D+00 0.3013317422D+00 0.1174825823D+00 0.5389056980D-01 Atom O16 Shell 16 SP 6 bf 48 - 51 5.906736571975 -0.000142735269 -0.341524114883 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom O17 Shell 17 SP 6 bf 52 - 55 2.687271159774 0.000724891611 3.288663900925 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom H18 Shell 18 S 6 bf 56 - 56 1.136758055760 4.659185337138 -1.432610012628 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H19 Shell 19 S 6 bf 57 - 57 1.136193760645 -4.659591686274 -1.432759498388 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.7099475515 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\ksg115\Desktop\Y3 Comp Lab\Exercise 3\chelotropic\chelo opt pm6 TS berny.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.400174890308E-02 A.U. after 2 cycles NFock= 1 Conv=0.96D-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=5.61D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=7.36D-02 Max=9.82D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=2.29D-02 Max=1.73D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=6.93D-03 Max=8.06D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.30D-03 Max=1.33D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=2.83D-04 Max=2.73D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=1.08D-04 Max=8.99D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=2.58D-05 Max=2.67D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 60 RMS=4.67D-06 Max=3.72D-05 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=7.87D-07 Max=6.52D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 13 RMS=1.31D-07 Max=1.28D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 2 RMS=3.12D-08 Max=3.37D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=5.44D-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 -1.09180 -1.03167 -0.99735 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 -0.52193 -0.51225 Alpha occ. eigenvalues -- -0.48191 -0.46679 -0.44362 -0.43514 -0.43166 Alpha occ. eigenvalues -- -0.41521 -0.39891 -0.32946 -0.32942 Alpha virt. eigenvalues -- -0.05484 -0.01558 0.01625 0.02778 0.04673 Alpha virt. eigenvalues -- 0.08205 0.10205 0.13077 0.13406 0.14856 Alpha virt. eigenvalues -- 0.15965 0.16994 0.17581 0.18357 0.19662 Alpha virt. eigenvalues -- 0.19752 0.20192 0.20424 0.20817 0.21388 Alpha virt. eigenvalues -- 0.21510 0.21532 0.22060 0.28955 0.29296 Alpha virt. eigenvalues -- 0.30124 0.30214 0.33744 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17909 -1.10952 -1.09180 -1.03167 -0.99735 1 1 C 1S 0.06066 0.41300 -0.05955 -0.25017 -0.30088 2 1PX 0.02543 -0.02948 0.00346 -0.18553 0.00020 3 1PY -0.01003 -0.06035 0.00581 0.02714 -0.20439 4 1PZ 0.00350 0.03335 0.00417 0.06582 -0.01894 5 2 C 1S 0.06066 0.41306 -0.05958 -0.25040 0.30062 6 1PX 0.02542 -0.02945 0.00345 -0.18557 -0.00030 7 1PY 0.01003 0.06032 -0.00580 -0.02697 -0.20443 8 1PZ 0.00349 0.03335 0.00417 0.06584 0.01901 9 3 C 1S 0.01806 0.32677 -0.04898 0.17452 0.38233 10 1PX 0.00965 0.01728 0.00022 -0.15223 0.03730 11 1PY 0.00713 0.11650 -0.01663 0.06356 0.00331 12 1PZ -0.00276 -0.00817 0.00172 0.06944 -0.01754 13 4 C 1S 0.00848 0.29619 -0.04779 0.38775 0.17287 14 1PX 0.00569 0.09897 -0.01416 0.03794 0.07632 15 1PY 0.00161 0.04476 -0.00722 0.06447 -0.11987 16 1PZ -0.00227 -0.04784 0.00738 -0.01981 -0.03664 17 5 C 1S 0.00847 0.29618 -0.04778 0.38782 -0.17265 18 1PX 0.00569 0.09897 -0.01415 0.03799 -0.07632 19 1PY -0.00162 -0.04478 0.00723 -0.06442 -0.11990 20 1PZ -0.00227 -0.04781 0.00737 -0.01979 0.03668 21 6 C 1S 0.01806 0.32673 -0.04897 0.17472 -0.38228 22 1PX 0.00965 0.01726 0.00023 -0.15219 -0.03742 23 1PY -0.00713 -0.11650 0.01663 -0.06354 0.00330 24 1PZ -0.00276 -0.00813 0.00171 0.06942 0.01758 25 7 C 1S 0.06749 0.19931 -0.05038 -0.31626 -0.30288 26 1PX 0.00851 -0.08852 -0.00022 0.05474 0.09982 27 1PY -0.02723 -0.06518 0.01343 0.07967 -0.00179 28 1PZ 0.01848 0.02933 0.00668 -0.00868 -0.03427 29 8 C 1S 0.06747 0.19940 -0.05042 -0.31654 0.30264 30 1PX 0.00849 -0.08854 -0.00022 0.05481 -0.09977 31 1PY 0.02722 0.06520 -0.01343 -0.07969 -0.00186 32 1PZ 0.01847 0.02935 0.00667 -0.00872 0.03429 33 9 H 1S 0.00608 0.09962 -0.01538 0.04579 0.17473 34 10 H 1S 0.00150 0.08382 -0.01416 0.14411 0.06977 35 11 H 1S 0.00150 0.08382 -0.01416 0.14414 -0.06968 36 12 H 1S 0.00608 0.09960 -0.01537 0.04588 -0.17471 37 13 H 1S 0.03844 0.06962 -0.03630 -0.14299 -0.09392 38 14 H 1S 0.03843 0.06965 -0.03631 -0.14309 0.09379 39 15 S 1S 0.63390 -0.02778 -0.00744 -0.02249 -0.00001 40 1PX 0.15143 -0.12073 -0.30231 0.09625 0.00004 41 1PY 0.00008 0.00000 0.00009 0.00002 -0.04853 42 1PZ 0.14318 0.00138 0.36670 0.07494 0.00005 43 1D 0 0.04156 0.00557 0.07699 0.00422 0.00000 44 1D+1 -0.07307 0.01519 0.00933 -0.01605 -0.00001 45 1D-1 0.00003 0.00000 0.00003 0.00000 0.00366 46 1D+2 0.05203 -0.01259 -0.04377 0.00717 0.00000 47 1D-2 -0.00001 0.00000 -0.00001 0.00000 0.00447 48 16 O 1S 0.42850 -0.15829 -0.57018 0.08783 0.00003 49 1PX -0.22780 0.04861 0.17943 -0.00867 0.00000 50 1PY 0.00002 0.00000 0.00001 0.00000 -0.01147 51 1PZ 0.12379 -0.03187 -0.04362 0.03046 0.00002 52 17 O 1S 0.44565 0.02135 0.58784 0.06685 0.00006 53 1PX 0.09693 -0.01912 0.02873 0.02636 0.00002 54 1PY -0.00007 0.00000 -0.00006 0.00000 -0.01147 55 1PZ -0.24613 -0.00874 -0.18222 -0.00623 0.00000 56 18 H 1S 0.02308 0.06505 -0.01685 -0.10623 -0.14083 57 19 H 1S 0.02307 0.06509 -0.01686 -0.10635 0.14075 6 7 8 9 10 O O O O O Eigenvalues -- -0.91015 -0.85897 -0.78218 -0.73673 -0.73125 1 1 C 1S 0.13121 -0.19803 0.20642 0.21134 -0.02942 2 1PX 0.15858 0.21373 0.04183 -0.13355 -0.03363 3 1PY 0.08662 0.07074 -0.31044 0.12608 -0.04745 4 1PZ -0.05863 -0.08260 -0.03362 0.06267 0.05930 5 2 C 1S -0.13113 -0.19803 0.20640 -0.21132 -0.02968 6 1PX -0.15857 0.21371 0.04185 0.13360 -0.03345 7 1PY 0.08667 -0.07076 0.31045 0.12598 0.04761 8 1PZ 0.05867 -0.08263 -0.03367 -0.06283 0.05922 9 3 C 1S 0.28207 -0.18682 -0.29077 -0.12659 0.03956 10 1PX -0.16700 -0.14967 0.01805 -0.26164 -0.01103 11 1PY 0.01300 -0.01753 0.19787 0.01173 0.01228 12 1PZ 0.07694 0.07986 -0.01357 0.13105 0.01564 13 4 C 1S 0.28036 0.29488 0.10221 0.24445 -0.03369 14 1PX 0.06411 -0.15315 -0.10913 -0.06758 0.05672 15 1PY -0.18576 0.11617 0.20261 -0.15083 -0.03135 16 1PZ -0.03181 0.07637 0.05051 0.03391 -0.02279 17 5 C 1S -0.28043 0.29487 0.10218 -0.24441 -0.03399 18 1PX -0.06407 -0.15314 -0.10913 0.06754 0.05681 19 1PY -0.18573 -0.11616 -0.20261 -0.15085 0.03116 20 1PZ 0.03187 0.07641 0.05058 -0.03380 -0.02284 21 6 C 1S -0.28205 -0.18683 -0.29077 0.12657 0.03972 22 1PX 0.16706 -0.14966 0.01809 0.26165 -0.01072 23 1PY 0.01297 0.01756 -0.19787 0.01173 -0.01226 24 1PZ -0.07693 0.07984 -0.01351 -0.13103 0.01548 25 7 C 1S 0.35977 0.28083 -0.16838 -0.24334 -0.08847 26 1PX -0.03076 0.10640 -0.06142 -0.20061 0.06981 27 1PY 0.00312 0.01004 -0.17413 -0.06878 -0.05503 28 1PZ 0.00223 -0.04932 0.01182 0.08757 0.04786 29 8 C 1S -0.35972 0.28079 -0.16836 0.24347 -0.08812 30 1PX 0.03076 0.10641 -0.06140 0.20054 0.07007 31 1PY 0.00314 -0.01005 0.17416 -0.06886 0.05491 32 1PZ -0.00223 -0.04933 0.01179 -0.08768 0.04771 33 9 H 1S 0.11678 -0.07304 -0.24978 -0.06683 0.00920 34 10 H 1S 0.13796 0.18816 0.05355 0.19402 -0.03986 35 11 H 1S -0.13800 0.18815 0.05353 -0.19397 -0.04010 36 12 H 1S -0.11677 -0.07304 -0.24977 0.06685 0.00929 37 13 H 1S 0.14829 0.19274 -0.08305 -0.20664 -0.02100 38 14 H 1S -0.14825 0.19272 -0.08301 0.20669 -0.02070 39 15 S 1S 0.00001 0.09477 -0.00696 -0.00032 0.50448 40 1PX -0.00002 -0.08008 -0.00409 0.00006 -0.06769 41 1PY 0.06995 0.00002 -0.00001 -0.09162 -0.00009 42 1PZ -0.00004 -0.07202 0.00408 0.00006 -0.05750 43 1D 0 0.00000 0.00158 -0.00217 0.00001 -0.00670 44 1D+1 0.00001 0.01224 -0.00061 -0.00001 0.00939 45 1D-1 -0.00591 0.00000 0.00000 0.00685 0.00000 46 1D+2 0.00000 -0.01093 0.00656 0.00001 -0.00919 47 1D-2 -0.00545 0.00000 0.00000 0.00140 0.00000 48 16 O 1S -0.00002 -0.12084 0.02811 0.00032 -0.49638 49 1PX 0.00000 -0.02793 0.00613 0.00017 -0.26850 50 1PY 0.02048 0.00001 -0.00001 -0.04506 -0.00003 51 1PZ -0.00001 -0.02671 0.00337 -0.00005 0.09328 52 17 O 1S -0.00004 -0.06138 -0.00524 0.00034 -0.49785 53 1PX -0.00001 -0.01718 -0.00462 -0.00003 0.05773 54 1PY 0.01825 0.00001 -0.00001 -0.03524 -0.00012 55 1PZ -0.00001 -0.02297 -0.00207 0.00019 -0.28197 56 18 H 1S 0.16439 0.13491 -0.18089 -0.15845 -0.06279 57 19 H 1S -0.16438 0.13489 -0.18090 0.15853 -0.06256 11 12 13 14 15 O O O O O Eigenvalues -- -0.64087 -0.61989 -0.60120 -0.55495 -0.55254 1 1 C 1S -0.09118 0.03619 0.20625 0.06027 0.03540 2 1PX -0.15948 -0.11669 0.15312 -0.21482 -0.01724 3 1PY -0.08588 0.24198 0.08104 -0.06333 -0.00566 4 1PZ 0.04433 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0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 1PZ 1.63901 52 17 O 1S 0.00000 1.87480 53 1PX 0.00000 0.00000 1.66808 54 1PY 0.00000 0.00000 0.00000 1.63612 55 1PZ 0.00000 0.00000 0.00000 0.00000 1.46485 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 56 18 H 1S 0.83411 57 19 H 1S 0.00000 0.83412 Gross orbital populations: 1 1 1 C 1S 1.08974 2 1PX 0.94266 3 1PY 0.95304 4 1PZ 0.96328 5 2 C 1S 1.08972 6 1PX 0.94270 7 1PY 0.95306 8 1PZ 0.96334 9 3 C 1S 1.11069 10 1PX 0.98470 11 1PY 1.07192 12 1PZ 1.00484 13 4 C 1S 1.10810 14 1PX 1.03477 15 1PY 0.99098 16 1PZ 0.99169 17 5 C 1S 1.10810 18 1PX 1.03476 19 1PY 0.99098 20 1PZ 0.99164 21 6 C 1S 1.11069 22 1PX 0.98471 23 1PY 1.07193 24 1PZ 1.00487 25 7 C 1S 1.13338 26 1PX 1.05874 27 1PY 1.13173 28 1PZ 1.08882 29 8 C 1S 1.13336 30 1PX 1.05872 31 1PY 1.13170 32 1PZ 1.08877 33 9 H 1S 0.84452 34 10 H 1S 0.84977 35 11 H 1S 0.84977 36 12 H 1S 0.84451 37 13 H 1S 0.82429 38 14 H 1S 0.82429 39 15 S 1S 1.80189 40 1PX 0.81614 41 1PY 0.75529 42 1PZ 0.80752 43 1D 0 0.10738 44 1D+1 0.20232 45 1D-1 0.05506 46 1D+2 0.06769 47 1D-2 0.04649 48 16 O 1S 1.87419 49 1PX 1.51526 50 1PY 1.64437 51 1PZ 1.63901 52 17 O 1S 1.87480 53 1PX 1.66808 54 1PY 1.63612 55 1PZ 1.46485 56 18 H 1S 0.83411 57 19 H 1S 0.83412 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.948716 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.948823 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.172155 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.125534 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.125489 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.172202 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.412667 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.412546 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.844518 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.849770 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.849774 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.844511 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.824288 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.824292 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.659795 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.672829 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.643856 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.834112 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 C 0.000000 8 C 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.834122 Mulliken charges: 1 1 C 0.051284 2 C 0.051177 3 C -0.172155 4 C -0.125534 5 C -0.125489 6 C -0.172202 7 C -0.412667 8 C -0.412546 9 H 0.155482 10 H 0.150230 11 H 0.150226 12 H 0.155489 13 H 0.175712 14 H 0.175708 15 S 1.340205 16 O -0.672829 17 O -0.643856 18 H 0.165888 19 H 0.165878 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.051284 2 C 0.051177 3 C -0.016673 4 C 0.024696 5 C 0.024736 6 C -0.016713 7 C -0.071067 8 C -0.070961 15 S 1.340205 16 O -0.672829 17 O -0.643856 APT charges: 1 1 C -0.081778 2 C -0.081982 3 C -0.166451 4 C -0.161608 5 C -0.161472 6 C -0.166554 7 C -0.265046 8 C -0.264722 9 H 0.178999 10 H 0.190461 11 H 0.190464 12 H 0.179005 13 H 0.123331 14 H 0.123296 15 S 1.671409 16 O -0.955678 17 O -0.792314 18 H 0.220302 19 H 0.220276 Sum of APT charges = -0.00006 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.081778 2 C -0.081982 3 C 0.012547 4 C 0.028853 5 C 0.028993 6 C 0.012451 7 C 0.078587 8 C 0.078850 15 S 1.671409 16 O -0.955678 17 O -0.792314 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.2226 Y= -0.0012 Z= -1.9521 Tot= 3.7678 N-N= 3.377099475515D+02 E-N=-6.035187647258D+02 KE=-3.434125354412D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.179089 -0.911275 2 O -1.109521 -1.101029 3 O -1.091801 -0.871275 4 O -1.031670 -1.024889 5 O -0.997345 -1.002876 6 O -0.910151 -0.910252 7 O -0.858966 -0.859471 8 O -0.782184 -0.777061 9 O -0.736734 -0.735606 10 O -0.731248 -0.607856 11 O -0.640870 -0.624415 12 O -0.619888 -0.575830 13 O -0.601204 -0.606870 14 O -0.554948 -0.472062 15 O -0.552545 -0.403017 16 O -0.541594 -0.426838 17 O -0.537172 -0.519985 18 O -0.532717 -0.426731 19 O -0.521928 -0.533830 20 O -0.512251 -0.481281 21 O -0.481914 -0.442150 22 O -0.466790 -0.448289 23 O -0.443618 -0.438848 24 O -0.435137 -0.269254 25 O -0.431655 -0.268676 26 O -0.415212 -0.381835 27 O -0.398907 -0.404885 28 O -0.329457 -0.296969 29 O -0.329420 -0.347273 30 V -0.054835 -0.293527 31 V -0.015583 -0.176800 32 V 0.016254 -0.263509 33 V 0.027783 -0.230606 34 V 0.046726 -0.097482 35 V 0.082052 -0.238586 36 V 0.102054 -0.037311 37 V 0.130767 -0.214238 38 V 0.134063 -0.206935 39 V 0.148556 -0.229269 40 V 0.159654 -0.195991 41 V 0.169943 -0.217918 42 V 0.175806 -0.197587 43 V 0.183569 -0.207575 44 V 0.196622 -0.235354 45 V 0.197517 -0.222735 46 V 0.201915 -0.240597 47 V 0.204243 -0.244142 48 V 0.208174 -0.268423 49 V 0.213879 -0.230401 50 V 0.215101 -0.230318 51 V 0.215316 -0.232409 52 V 0.220598 -0.224952 53 V 0.289555 -0.077353 54 V 0.292965 -0.123734 55 V 0.301244 -0.085619 56 V 0.302142 -0.106759 57 V 0.337442 -0.036246 Total kinetic energy from orbitals=-3.434125354412D+01 Exact polarizability: 160.767 0.007 107.376 -19.768 0.005 61.757 Approx polarizability: 131.053 -0.004 83.328 -27.290 0.003 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 --- -486.2967 -2.9647 -1.7304 -0.3204 -0.0181 0.6062 Low frequencies --- 1.0244 73.6179 77.6808 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 39.2166692 77.7305756 29.4618766 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 -- -486.2967 73.6179 77.6807 Red. masses -- 5.9695 7.6311 6.1999 Frc consts -- 0.8317 0.0244 0.0220 IR Inten -- 10.1625 3.4685 1.6030 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.05 0.04 0.03 0.00 -0.11 -0.03 0.04 -0.06 2 6 -0.04 0.05 0.04 0.03 0.00 -0.11 0.03 0.04 0.06 3 6 0.02 0.01 -0.03 0.10 0.00 0.02 0.11 0.05 0.21 4 6 -0.01 0.02 -0.01 0.19 0.00 0.21 0.06 0.04 0.12 5 6 -0.01 -0.02 -0.01 0.19 0.00 0.21 -0.07 0.04 -0.13 6 6 0.02 -0.01 -0.03 0.10 0.00 0.02 -0.11 0.05 -0.21 7 6 0.23 -0.16 0.24 0.03 -0.01 -0.15 -0.05 0.07 -0.05 8 6 0.23 0.16 0.24 0.03 0.01 -0.15 0.05 0.07 0.05 9 1 0.02 0.02 -0.02 0.09 0.00 0.00 0.20 0.05 0.39 10 1 0.01 -0.01 -0.01 0.26 0.00 0.35 0.12 0.04 0.24 11 1 0.01 0.01 -0.01 0.26 0.00 0.35 -0.13 0.04 -0.24 12 1 0.02 -0.02 -0.02 0.08 0.00 -0.01 -0.20 0.05 -0.39 13 1 -0.16 0.06 -0.21 0.01 -0.03 -0.16 0.04 0.04 0.05 14 1 -0.16 -0.06 -0.21 0.01 0.03 -0.16 -0.04 0.04 -0.04 15 16 -0.16 0.00 -0.17 -0.10 0.00 -0.04 0.00 -0.03 0.00 16 8 -0.04 0.00 0.03 0.03 0.00 0.25 0.00 0.16 0.00 17 8 0.02 0.00 -0.08 -0.40 0.00 -0.12 0.00 -0.42 0.00 18 1 0.27 -0.20 0.38 0.04 -0.01 -0.17 -0.10 0.08 -0.10 19 1 0.27 0.20 0.38 0.05 0.01 -0.17 0.10 0.08 0.10 4 5 6 A A A Frequencies -- 97.9411 149.8895 165.3136 Red. masses -- 6.5322 10.1553 4.0983 Frc consts -- 0.0369 0.1344 0.0660 IR Inten -- 4.4775 4.9876 16.5465 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.10 0.01 0.04 0.00 -0.17 -0.03 0.02 -0.05 2 6 -0.05 -0.10 -0.01 0.04 0.00 -0.17 0.03 0.02 0.05 3 6 -0.15 -0.01 -0.08 0.07 0.00 -0.12 -0.03 0.00 -0.11 4 6 -0.08 0.08 -0.06 0.18 0.00 0.10 -0.04 -0.01 -0.10 5 6 0.08 0.08 0.06 0.18 0.00 0.10 0.04 -0.01 0.10 6 6 0.15 -0.01 0.08 0.07 0.00 -0.12 0.03 0.00 0.11 7 6 0.09 -0.18 -0.04 0.08 0.00 -0.04 -0.12 0.05 -0.25 8 6 -0.09 -0.18 0.04 0.08 0.00 -0.04 0.12 0.05 0.25 9 1 -0.28 -0.01 -0.16 0.03 0.00 -0.21 -0.08 0.00 -0.23 10 1 -0.16 0.14 -0.13 0.25 0.00 0.25 -0.10 -0.02 -0.25 11 1 0.16 0.14 0.13 0.25 0.00 0.25 0.10 -0.02 0.25 12 1 0.28 -0.01 0.16 0.03 0.00 -0.21 0.08 0.00 0.23 13 1 0.01 -0.22 -0.10 0.17 0.00 0.03 -0.11 -0.07 -0.19 14 1 -0.01 -0.22 0.10 0.17 0.00 0.03 0.11 -0.07 0.19 15 16 0.00 0.01 0.00 -0.21 0.00 0.17 0.00 0.08 0.00 16 8 0.00 0.45 0.00 -0.38 0.00 -0.25 0.00 -0.11 0.00 17 8 0.00 -0.12 0.00 0.17 0.00 0.27 0.00 -0.15 0.00 18 1 0.17 -0.18 -0.07 0.06 0.00 -0.03 -0.14 0.08 -0.40 19 1 -0.17 -0.18 0.07 0.06 0.00 -0.03 0.14 0.08 0.40 7 8 9 A A A Frequencies -- 227.5861 241.3735 287.6085 Red. masses -- 5.2899 13.2007 3.8458 Frc consts -- 0.1614 0.4531 0.1874 IR Inten -- 5.2498 83.7299 24.9320 Atom AN X Y Z X Y Z X Y Z 1 6 0.13 0.01 0.15 0.04 -0.11 0.03 0.03 0.01 -0.01 2 6 0.13 -0.01 0.15 -0.04 -0.11 -0.03 0.03 -0.01 -0.01 3 6 0.14 -0.01 0.18 -0.06 -0.04 0.04 -0.04 0.01 -0.11 4 6 -0.01 0.00 -0.15 -0.01 0.02 0.06 0.03 0.00 0.05 5 6 -0.01 0.00 -0.15 0.01 0.02 -0.06 0.03 0.00 0.05 6 6 0.14 0.01 0.18 0.06 -0.04 -0.04 -0.04 -0.01 -0.11 7 6 0.04 0.05 -0.03 0.15 -0.15 0.19 0.01 0.13 0.18 8 6 0.04 -0.05 -0.03 -0.15 -0.15 -0.19 0.01 -0.13 0.18 9 1 0.24 0.00 0.37 -0.09 -0.04 0.10 -0.12 0.01 -0.26 10 1 -0.09 0.00 -0.32 0.01 0.07 0.15 0.06 0.00 0.11 11 1 -0.09 0.00 -0.32 -0.01 0.07 -0.15 0.06 0.00 0.11 12 1 0.24 0.00 0.38 0.09 -0.04 -0.10 -0.12 -0.01 -0.26 13 1 0.02 0.01 -0.03 -0.02 -0.05 -0.03 0.15 0.28 0.25 14 1 0.02 -0.01 -0.03 0.02 -0.05 0.03 0.15 -0.28 0.25 15 16 -0.06 0.00 0.01 0.00 0.50 0.00 0.08 0.00 0.02 16 8 -0.16 0.00 -0.19 0.00 -0.27 0.00 -0.01 0.00 -0.17 17 8 -0.20 0.00 -0.04 0.00 -0.28 0.00 -0.20 0.00 -0.08 18 1 0.02 0.07 -0.11 0.17 -0.17 0.30 -0.11 0.11 0.33 19 1 0.02 -0.07 -0.11 -0.17 -0.17 -0.30 -0.11 -0.11 0.33 10 11 12 A A A Frequencies -- 366.1508 410.2101 442.4956 Red. masses -- 3.6339 2.5418 2.6367 Frc consts -- 0.2870 0.2520 0.3042 IR Inten -- 43.4968 0.5069 0.9956 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.00 -0.04 0.03 0.14 0.06 0.01 -0.10 0.07 2 6 0.05 0.00 -0.04 -0.03 0.14 -0.06 -0.01 -0.10 -0.08 3 6 0.06 0.02 0.03 0.03 0.02 -0.08 -0.08 -0.01 -0.10 4 6 0.03 0.00 -0.03 0.06 -0.08 0.09 0.07 0.07 0.14 5 6 0.03 0.00 -0.03 -0.06 -0.08 -0.09 -0.07 0.07 -0.14 6 6 0.06 -0.02 0.03 -0.03 0.02 0.08 0.08 -0.01 0.10 7 6 -0.07 0.22 0.04 0.11 -0.04 -0.07 -0.11 0.03 -0.02 8 6 -0.07 -0.22 0.04 -0.11 -0.04 0.07 0.11 0.03 0.02 9 1 0.10 0.02 0.12 0.12 0.02 -0.15 -0.20 -0.01 -0.14 10 1 0.03 0.00 -0.04 0.19 -0.14 0.29 0.22 0.10 0.49 11 1 0.03 0.00 -0.04 -0.19 -0.14 -0.29 -0.22 0.10 -0.49 12 1 0.10 -0.02 0.13 -0.12 0.02 0.15 0.20 -0.01 0.14 13 1 0.05 0.46 0.06 -0.06 -0.26 -0.14 -0.10 0.13 -0.04 14 1 0.05 -0.46 0.06 0.06 -0.26 0.14 0.10 0.13 0.04 15 16 -0.11 0.00 -0.09 0.00 0.00 0.00 0.00 -0.01 0.00 16 8 0.00 0.00 0.14 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.14 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 18 1 -0.27 0.21 0.21 0.35 -0.06 -0.18 -0.21 0.03 0.03 19 1 -0.27 -0.21 0.21 -0.35 -0.06 0.18 0.21 0.03 -0.03 13 14 15 A A A Frequencies -- 449.2276 486.3163 558.3673 Red. masses -- 2.9825 4.8319 6.7790 Frc consts -- 0.3546 0.6733 1.2452 IR Inten -- 47.0802 0.3607 1.1514 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 0.00 0.23 -0.18 -0.02 0.09 0.16 -0.02 -0.05 2 6 0.10 -0.01 0.23 0.18 -0.02 -0.09 0.16 0.02 -0.05 3 6 -0.05 -0.03 -0.11 0.16 0.11 -0.05 -0.05 0.35 0.01 4 6 0.04 0.00 0.03 0.14 0.13 -0.10 -0.25 0.02 0.12 5 6 0.04 0.00 0.03 -0.14 0.13 0.10 -0.25 -0.02 0.12 6 6 -0.05 0.03 -0.11 -0.16 0.11 0.05 -0.05 -0.35 0.01 7 6 0.00 0.03 -0.04 -0.12 -0.17 0.06 0.14 0.05 -0.08 8 6 0.00 -0.03 -0.04 0.12 -0.17 -0.06 0.14 -0.05 -0.08 9 1 -0.24 -0.03 -0.49 0.08 0.10 0.02 -0.06 0.33 -0.03 10 1 -0.01 0.01 -0.05 0.17 -0.02 -0.19 -0.14 -0.20 0.05 11 1 -0.02 -0.01 -0.06 -0.17 -0.02 0.19 -0.14 0.20 0.05 12 1 -0.24 0.03 -0.49 -0.08 0.10 -0.02 -0.06 -0.33 -0.03 13 1 -0.02 -0.09 -0.01 -0.28 -0.35 -0.03 0.15 0.06 -0.08 14 1 -0.02 0.09 -0.01 0.28 -0.35 0.03 0.15 -0.06 -0.08 15 16 -0.05 0.00 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 16 8 -0.02 0.00 0.04 0.00 0.00 0.00 -0.01 0.00 0.00 17 8 0.04 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 18 1 -0.06 0.09 -0.30 0.09 -0.19 0.00 0.12 0.06 -0.10 19 1 -0.05 -0.09 -0.30 -0.09 -0.19 0.00 0.12 -0.06 -0.10 16 17 18 A A A Frequencies -- 708.2273 729.3814 741.2861 Red. masses -- 3.1353 1.1332 1.0747 Frc consts -- 0.9266 0.3552 0.3479 IR Inten -- 0.0286 3.3474 0.0046 Atom AN X Y Z X Y Z X Y Z 1 6 0.12 -0.03 0.26 0.00 0.00 -0.01 -0.01 0.00 -0.02 2 6 -0.12 -0.03 -0.26 0.00 0.00 -0.01 0.01 0.00 0.02 3 6 0.00 -0.02 0.04 -0.02 -0.01 -0.02 -0.01 0.00 0.01 4 6 -0.04 0.00 -0.06 -0.01 0.00 -0.01 -0.02 -0.01 0.00 5 6 0.04 0.00 0.06 -0.01 0.00 -0.01 0.02 -0.01 0.00 6 6 0.00 -0.02 -0.04 -0.02 0.01 -0.02 0.01 0.00 -0.01 7 6 -0.02 0.04 -0.03 0.02 -0.02 0.05 -0.02 0.01 -0.04 8 6 0.02 0.04 0.03 0.02 0.02 0.05 0.02 0.01 0.04 9 1 0.20 -0.01 0.53 0.09 0.00 0.22 0.02 0.00 0.06 10 1 -0.06 0.03 -0.07 0.09 0.00 0.21 -0.02 0.01 0.01 11 1 0.06 0.03 0.07 0.09 0.00 0.21 0.02 0.01 -0.01 12 1 -0.20 -0.01 -0.53 0.09 0.00 0.22 -0.02 0.00 -0.06 13 1 -0.16 -0.06 -0.12 0.27 -0.15 0.31 -0.28 0.17 -0.34 14 1 0.16 -0.06 0.12 0.27 0.15 0.32 0.28 0.17 0.34 15 16 0.00 0.00 0.00 -0.02 0.00 -0.02 0.00 -0.01 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.01 0.00 -0.03 0.00 0.00 0.00 18 1 0.02 0.06 -0.17 -0.19 0.10 -0.38 0.22 -0.13 0.45 19 1 -0.02 0.06 0.17 -0.19 -0.10 -0.38 -0.22 -0.13 -0.45 19 20 21 A A A Frequencies -- 813.0113 820.6286 859.5399 Red. masses -- 1.2593 5.6163 2.7387 Frc consts -- 0.4904 2.2284 1.1922 IR Inten -- 73.9697 2.3855 6.3403 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 -0.05 0.11 -0.01 -0.05 -0.03 -0.13 0.05 2 6 -0.02 0.00 -0.05 -0.11 -0.01 0.05 -0.03 0.13 0.05 3 6 0.03 0.00 0.06 0.06 -0.22 -0.03 0.09 0.14 -0.05 4 6 0.02 0.00 0.05 0.27 0.16 -0.13 0.05 0.03 -0.03 5 6 0.02 0.00 0.05 -0.27 0.16 0.13 0.05 -0.03 -0.03 6 6 0.03 0.00 0.06 -0.06 -0.22 0.03 0.09 -0.14 -0.05 7 6 0.00 -0.03 0.02 0.14 0.05 -0.08 -0.10 -0.10 0.03 8 6 0.00 0.03 0.02 -0.14 0.05 0.08 -0.10 0.10 0.03 9 1 -0.12 0.00 -0.26 -0.06 -0.20 0.09 0.20 0.14 -0.09 10 1 -0.24 0.00 -0.49 0.29 0.05 -0.14 0.14 -0.10 0.00 11 1 -0.24 0.00 -0.49 -0.29 0.05 0.14 0.14 0.10 0.00 12 1 -0.12 0.00 -0.26 0.06 -0.20 -0.09 0.20 -0.14 -0.09 13 1 0.20 -0.04 0.20 0.22 0.25 -0.07 -0.13 0.14 -0.07 14 1 0.20 0.04 0.20 -0.22 0.25 0.07 -0.13 -0.14 -0.07 15 16 -0.01 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 0.01 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 17 8 0.01 0.00 -0.02 0.00 0.00 0.00 -0.01 0.00 0.02 18 1 -0.13 0.02 -0.11 0.06 0.03 0.09 -0.53 -0.03 -0.04 19 1 -0.13 -0.02 -0.11 -0.06 0.03 -0.09 -0.53 0.03 -0.04 22 23 24 A A A Frequencies -- 894.3043 944.5383 955.8658 Red. masses -- 1.4650 1.5137 1.6194 Frc consts -- 0.6903 0.7957 0.8718 IR Inten -- 1.1306 5.6602 7.1847 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 0.06 0.02 -0.01 0.01 -0.04 0.02 -0.05 2 6 -0.03 0.00 -0.06 0.02 0.01 0.01 0.04 0.02 0.05 3 6 0.03 -0.03 0.10 -0.02 -0.06 0.05 -0.04 -0.09 0.00 4 6 0.03 0.01 0.06 -0.04 -0.02 -0.02 -0.02 0.02 -0.04 5 6 -0.03 0.01 -0.06 -0.04 0.02 -0.02 0.02 0.02 0.03 6 6 -0.03 -0.03 -0.10 -0.02 0.06 0.05 0.04 -0.09 0.00 7 6 -0.01 0.03 0.01 0.05 -0.07 -0.07 -0.04 0.07 0.07 8 6 0.01 0.03 -0.01 0.05 0.07 -0.07 0.04 0.07 -0.07 9 1 -0.27 -0.03 -0.48 -0.13 -0.06 -0.15 -0.05 -0.08 0.11 10 1 -0.16 0.03 -0.31 0.04 0.04 0.22 0.03 0.14 0.20 11 1 0.16 0.03 0.31 0.04 -0.04 0.22 -0.02 0.14 -0.20 12 1 0.27 -0.03 0.48 -0.13 0.06 -0.15 0.05 -0.08 -0.12 13 1 -0.14 -0.08 -0.08 0.30 0.39 0.01 -0.30 -0.39 -0.01 14 1 0.14 -0.08 0.08 0.30 -0.39 0.01 0.30 -0.39 0.02 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.02 0.00 -0.01 0.00 0.00 0.00 17 8 0.00 0.00 0.00 -0.01 0.00 0.03 0.00 0.00 0.00 18 1 0.11 0.02 -0.06 -0.31 -0.05 0.20 0.33 0.06 -0.21 19 1 -0.11 0.02 0.06 -0.31 0.05 0.20 -0.33 0.06 0.21 25 26 27 A A A Frequencies -- 956.6740 976.2055 985.6452 Red. masses -- 1.6689 2.9074 1.6946 Frc consts -- 0.8999 1.6325 0.9700 IR Inten -- 21.3094 194.9464 0.0190 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.01 -0.03 0.02 -0.05 0.01 0.00 0.03 2 6 0.01 0.01 0.01 -0.03 -0.02 -0.05 -0.01 0.00 -0.03 3 6 -0.06 -0.04 -0.08 0.04 0.00 0.07 0.05 0.01 0.08 4 6 0.02 -0.01 0.07 -0.02 0.01 -0.04 -0.06 0.00 -0.13 5 6 0.02 0.01 0.07 -0.02 -0.01 -0.04 0.06 0.00 0.13 6 6 -0.06 0.04 -0.08 0.04 0.00 0.07 -0.05 0.01 -0.08 7 6 0.04 0.00 -0.02 0.03 0.05 0.06 0.01 -0.01 -0.01 8 6 0.04 0.00 -0.02 0.03 -0.05 0.06 -0.01 -0.01 0.01 9 1 0.17 -0.03 0.43 -0.19 -0.01 -0.30 -0.15 0.01 -0.33 10 1 -0.19 0.03 -0.32 0.08 0.01 0.17 0.26 -0.03 0.51 11 1 -0.19 -0.03 -0.32 0.08 -0.01 0.17 -0.26 -0.03 -0.51 12 1 0.17 0.03 0.43 -0.19 0.01 -0.30 0.15 0.01 0.33 13 1 -0.04 0.21 -0.16 -0.25 -0.06 -0.17 0.02 0.07 -0.03 14 1 -0.03 -0.22 -0.16 -0.25 0.06 -0.17 -0.02 0.07 0.03 15 16 -0.01 0.00 -0.01 -0.05 0.00 -0.04 0.00 0.00 0.00 16 8 0.07 0.00 -0.04 0.19 0.00 -0.10 0.00 0.00 0.00 17 8 -0.03 0.00 0.09 -0.07 0.00 0.20 0.00 0.00 0.00 18 1 -0.18 0.05 -0.08 -0.02 0.15 -0.39 -0.06 0.00 0.02 19 1 -0.18 -0.05 -0.07 -0.02 -0.15 -0.39 0.06 0.00 -0.02 28 29 30 A A A Frequencies -- 1025.1646 1049.1308 1103.5437 Red. masses -- 1.7297 1.1966 1.8016 Frc consts -- 1.0711 0.7760 1.2927 IR Inten -- 38.2923 2.1890 3.3052 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.03 0.00 0.00 0.03 -0.01 0.04 0.01 2 6 -0.01 0.00 -0.03 0.00 0.00 -0.03 -0.01 -0.04 0.01 3 6 -0.01 -0.03 0.02 0.00 -0.01 0.01 -0.02 0.06 0.01 4 6 -0.01 0.00 0.00 -0.01 0.00 0.00 0.08 0.15 -0.04 5 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.08 -0.15 -0.03 6 6 -0.01 0.03 0.02 0.00 -0.01 -0.01 -0.02 -0.06 0.01 7 6 0.07 0.02 0.04 -0.06 0.02 -0.06 0.00 -0.01 -0.01 8 6 0.07 -0.02 0.04 0.06 0.02 0.06 0.00 0.01 -0.01 9 1 -0.09 -0.03 -0.05 -0.03 -0.01 -0.01 -0.53 0.06 0.27 10 1 -0.02 0.05 0.03 -0.01 0.03 0.02 -0.02 0.31 0.01 11 1 -0.02 -0.05 0.03 0.01 0.03 -0.02 -0.02 -0.31 0.01 12 1 -0.09 0.03 -0.05 0.03 -0.01 0.01 -0.53 -0.06 0.27 13 1 -0.30 0.19 -0.35 0.32 -0.22 0.38 0.05 0.03 0.02 14 1 -0.30 -0.19 -0.35 -0.32 -0.22 -0.38 0.05 -0.03 0.02 15 16 0.06 0.00 0.04 0.00 0.01 0.00 0.00 0.00 0.00 16 8 -0.11 0.00 0.05 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.03 0.00 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.25 0.15 -0.36 0.29 -0.11 0.31 -0.04 -0.01 0.03 19 1 -0.25 -0.14 -0.35 -0.29 -0.11 -0.31 -0.04 0.01 0.03 31 32 33 A A A Frequencies -- 1165.0190 1193.3641 1223.2235 Red. masses -- 1.3488 1.0583 17.7472 Frc consts -- 1.0786 0.8880 15.6456 IR Inten -- 11.2449 1.5614 220.8508 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.07 0.03 0.02 -0.04 -0.01 0.00 0.00 0.01 2 6 0.04 0.07 -0.03 0.02 0.04 -0.01 0.00 0.00 0.01 3 6 0.00 -0.07 0.00 -0.02 0.01 0.01 0.00 -0.01 0.00 4 6 -0.01 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 5 6 0.01 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 6 6 0.00 -0.07 0.00 -0.02 -0.01 0.01 0.00 0.01 0.00 7 6 -0.01 -0.05 -0.01 -0.01 0.00 0.00 0.02 0.01 -0.01 8 6 0.01 -0.05 0.01 -0.01 0.00 0.00 0.02 -0.01 -0.01 9 1 0.30 -0.06 -0.15 0.26 0.02 -0.13 0.00 -0.01 0.02 10 1 -0.24 0.51 0.11 -0.26 0.57 0.13 0.01 -0.02 0.01 11 1 0.24 0.51 -0.11 -0.26 -0.57 0.13 0.01 0.02 0.01 12 1 -0.30 -0.05 0.15 0.26 -0.02 -0.13 0.00 0.01 0.02 13 1 0.03 0.05 0.01 -0.01 -0.04 0.01 -0.13 0.13 -0.19 14 1 -0.03 0.05 -0.01 -0.01 0.04 0.01 -0.13 -0.13 -0.19 15 16 0.00 0.00 0.00 0.00 0.00 0.00 -0.32 0.00 0.38 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.49 0.00 -0.20 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.15 0.00 -0.54 18 1 -0.17 -0.03 0.06 0.03 0.00 0.00 -0.05 0.02 -0.02 19 1 0.17 -0.03 -0.06 0.03 0.00 0.00 -0.05 -0.02 -0.02 34 35 36 A A A Frequencies -- 1268.8273 1304.7142 1314.1328 Red. masses -- 1.3217 1.1456 1.1768 Frc consts -- 1.2537 1.1490 1.1973 IR Inten -- 0.0137 13.4143 55.9849 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.08 0.03 -0.02 -0.05 0.00 -0.06 0.01 0.03 2 6 0.05 0.08 -0.03 0.01 -0.05 0.00 -0.06 -0.01 0.03 3 6 0.01 -0.03 0.00 0.04 0.03 -0.02 -0.01 0.02 0.00 4 6 0.00 -0.03 0.00 0.00 -0.02 0.00 0.01 0.05 -0.01 5 6 0.00 -0.03 0.00 0.00 -0.02 0.00 0.01 -0.05 -0.01 6 6 -0.01 -0.03 0.00 -0.04 0.03 0.02 -0.01 -0.02 0.00 7 6 0.00 -0.03 -0.01 -0.01 0.00 0.01 -0.02 -0.01 0.00 8 6 0.00 -0.03 0.01 0.01 0.00 -0.01 -0.02 0.01 0.00 9 1 -0.61 -0.04 0.29 0.00 0.02 0.00 0.18 0.02 -0.09 10 1 -0.05 0.07 0.02 -0.10 0.20 0.05 0.05 -0.03 -0.02 11 1 0.05 0.07 -0.02 0.10 0.20 -0.05 0.05 0.03 -0.02 12 1 0.61 -0.04 -0.29 0.00 0.02 0.00 0.18 -0.02 -0.09 13 1 0.05 0.12 0.00 0.15 0.39 -0.02 0.19 0.45 0.00 14 1 -0.05 0.12 0.00 -0.15 0.39 0.02 0.19 -0.45 0.00 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.07 -0.01 0.00 0.43 0.01 -0.28 0.38 0.01 -0.26 19 1 0.07 -0.01 0.00 -0.43 0.01 0.28 0.38 -0.01 -0.26 37 38 39 A A A Frequencies -- 1354.7750 1381.9726 1449.3473 Red. masses -- 2.0056 1.9510 6.6483 Frc consts -- 2.1688 2.1954 8.2282 IR Inten -- 0.1103 1.8968 28.9246 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.08 0.04 -0.05 0.07 0.02 -0.17 0.36 0.08 2 6 0.06 0.08 -0.04 -0.05 -0.07 0.02 -0.17 -0.36 0.08 3 6 -0.10 -0.08 0.05 -0.06 0.00 0.03 0.19 0.11 -0.10 4 6 -0.04 0.07 0.02 0.02 0.15 -0.01 -0.03 -0.17 0.02 5 6 0.04 0.07 -0.02 0.02 -0.15 -0.01 -0.03 0.17 0.02 6 6 0.10 -0.08 -0.05 -0.06 0.00 0.03 0.19 -0.11 -0.10 7 6 -0.06 -0.06 0.01 0.07 0.04 -0.03 0.04 -0.02 -0.02 8 6 0.06 -0.06 -0.01 0.07 -0.04 -0.03 0.04 0.02 -0.02 9 1 0.19 -0.05 -0.09 0.47 0.02 -0.23 0.02 0.04 0.00 10 1 0.20 -0.45 -0.10 0.13 -0.14 -0.06 -0.22 0.31 0.11 11 1 -0.20 -0.45 0.10 0.13 0.14 -0.06 -0.22 -0.31 0.11 12 1 -0.19 -0.05 0.09 0.47 -0.02 -0.23 0.02 -0.04 0.00 13 1 0.10 0.31 0.02 -0.01 -0.21 0.01 0.02 0.07 -0.02 14 1 -0.10 0.31 -0.02 -0.01 0.21 0.01 0.02 -0.07 -0.02 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.17 -0.04 -0.14 -0.26 0.04 0.17 -0.26 0.03 0.10 19 1 -0.17 -0.04 0.14 -0.26 -0.04 0.17 -0.26 -0.03 0.10 40 41 42 A A A Frequencies -- 1532.5791 1640.7265 1652.0570 Red. masses -- 7.0191 9.5786 9.8628 Frc consts -- 9.7135 15.1924 15.8599 IR Inten -- 73.2882 3.5661 2.3249 Atom AN X Y Z X Y Z X Y Z 1 6 0.28 0.26 -0.09 0.43 0.17 -0.16 -0.14 -0.06 0.05 2 6 0.28 -0.26 -0.09 -0.43 0.17 0.16 -0.15 0.07 0.05 3 6 -0.16 0.05 0.07 0.00 0.05 0.00 -0.29 0.21 0.14 4 6 0.08 -0.03 -0.04 0.08 -0.05 -0.04 0.28 -0.32 -0.14 5 6 0.08 0.02 -0.04 -0.09 -0.05 0.04 0.28 0.32 -0.14 6 6 -0.16 -0.05 0.07 0.00 0.05 -0.01 -0.29 -0.21 0.14 7 6 -0.17 -0.19 0.11 -0.31 -0.19 0.11 0.13 0.07 -0.05 8 6 -0.17 0.19 0.11 0.30 -0.19 -0.11 0.13 -0.08 -0.05 9 1 0.24 0.04 -0.09 -0.09 0.03 0.03 -0.04 0.18 0.01 10 1 0.10 -0.08 -0.04 0.00 0.12 -0.01 0.19 -0.04 -0.10 11 1 0.10 0.08 -0.04 0.00 0.12 0.01 0.19 0.04 -0.10 12 1 0.24 -0.04 -0.09 0.09 0.03 -0.03 -0.04 -0.18 0.01 13 1 -0.24 0.21 -0.14 -0.18 0.11 0.07 0.08 -0.04 -0.04 14 1 -0.24 -0.21 -0.14 0.18 0.12 -0.07 0.08 0.04 -0.04 15 16 -0.02 0.00 -0.02 0.00 0.01 0.00 0.00 0.00 0.00 16 8 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.09 -0.12 -0.06 0.06 -0.17 -0.06 -0.01 0.06 0.03 19 1 -0.09 0.12 -0.06 -0.06 -0.17 0.06 -0.01 -0.07 0.03 43 44 45 A A A Frequencies -- 1729.2872 2698.7374 2702.1424 Red. masses -- 9.5880 1.0940 1.0953 Frc consts -- 16.8932 4.6943 4.7117 IR Inten -- 0.4878 17.2523 90.0184 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 0.00 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.10 0.00 0.04 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.37 -0.16 -0.18 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.33 0.22 0.16 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.33 0.22 -0.16 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.37 -0.16 0.18 0.00 0.00 0.00 0.00 0.00 0.00 7 6 -0.01 -0.02 0.01 -0.03 0.04 0.04 0.03 -0.04 -0.04 8 6 0.02 -0.02 -0.01 0.03 0.04 -0.04 0.03 0.04 -0.04 9 1 -0.08 -0.17 0.03 0.00 0.03 0.00 0.00 0.03 0.00 10 1 -0.03 -0.27 0.02 -0.01 -0.01 0.00 0.00 0.00 0.00 11 1 0.03 -0.27 -0.02 0.01 -0.01 0.00 0.00 0.00 0.00 12 1 0.08 -0.17 -0.03 0.00 0.03 0.00 0.00 -0.02 0.00 13 1 -0.01 0.00 -0.02 0.39 -0.15 -0.43 -0.38 0.14 0.41 14 1 0.01 0.00 0.02 -0.39 -0.15 0.42 -0.38 -0.14 0.42 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.01 -0.02 0.00 -0.07 -0.36 -0.07 0.07 0.38 0.07 19 1 -0.01 -0.02 0.00 0.07 -0.36 0.06 0.07 -0.38 0.07 46 47 48 A A A Frequencies -- 2744.0355 2748.4178 2753.7105 Red. masses -- 1.0696 1.0690 1.0716 Frc consts -- 4.7450 4.7575 4.7877 IR Inten -- 43.5469 53.1078 58.9816 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 -0.03 0.00 0.00 -0.04 0.00 0.00 -0.04 0.00 4 6 0.03 0.02 -0.02 0.03 0.01 -0.01 -0.03 -0.02 0.01 5 6 -0.03 0.02 0.02 0.03 -0.01 -0.01 0.03 -0.02 -0.01 6 6 0.00 -0.03 0.00 0.00 0.04 0.00 0.00 -0.04 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 9 1 -0.01 0.46 0.00 -0.01 0.57 0.00 -0.01 0.51 0.00 10 1 -0.42 -0.24 0.21 -0.32 -0.19 0.16 0.36 0.20 -0.17 11 1 0.42 -0.24 -0.21 -0.33 0.19 0.16 -0.36 0.20 0.17 12 1 0.01 0.46 0.00 -0.01 -0.57 0.00 0.01 0.51 0.00 13 1 -0.02 0.01 0.02 0.03 -0.01 -0.03 -0.08 0.04 0.09 14 1 0.02 0.01 -0.02 0.03 0.01 -0.03 0.08 0.04 -0.09 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.01 0.00 0.00 0.03 0.01 -0.02 -0.16 -0.04 19 1 0.00 0.01 0.00 0.00 -0.03 0.01 0.02 -0.16 0.04 49 50 51 A A A Frequencies -- 2761.0198 2761.6585 2770.5960 Red. masses -- 1.0554 1.0757 1.0577 Frc consts -- 4.7404 4.8336 4.7838 IR Inten -- 420.9674 249.4403 21.1776 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.01 0.00 0.00 -0.03 0.00 0.00 0.02 0.00 4 6 0.01 0.01 0.00 -0.04 -0.02 0.02 0.01 0.01 -0.01 5 6 -0.01 0.01 0.00 -0.04 0.02 0.02 0.01 -0.01 -0.01 6 6 0.00 0.01 0.00 0.00 0.03 0.00 0.00 -0.02 0.00 7 6 0.02 0.03 -0.01 -0.01 -0.01 0.01 -0.02 -0.03 0.01 8 6 -0.02 0.03 0.01 -0.01 0.01 0.01 -0.02 0.03 0.01 9 1 0.00 -0.16 0.00 -0.01 0.35 0.00 0.00 -0.20 0.00 10 1 -0.11 -0.06 0.05 0.43 0.25 -0.21 -0.16 -0.09 0.08 11 1 0.10 -0.06 -0.05 0.43 -0.25 -0.21 -0.16 0.09 0.08 12 1 0.00 -0.15 0.00 -0.01 -0.36 0.00 0.00 0.20 0.00 13 1 -0.23 0.11 0.26 0.11 -0.05 -0.12 0.23 -0.11 -0.26 14 1 0.23 0.11 -0.25 0.11 0.05 -0.12 0.23 0.11 -0.26 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.07 -0.56 -0.12 0.03 0.22 0.05 0.06 0.52 0.12 19 1 0.07 -0.55 0.12 0.03 -0.23 0.05 0.06 -0.52 0.12 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 16 and mass 31.97207 Atom 16 has atomic number 8 and mass 15.99491 Atom 17 has atomic number 8 and mass 15.99491 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 900.005172574.162422756.97101 X 0.99977 0.00000 -0.02125 Y 0.00000 1.00000 -0.00005 Z 0.02125 0.00005 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 0.70110 0.65461 1 imaginary frequencies ignored. Zero-point vibrational energy 345405.4 (Joules/Mol) 82.55387 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 105.92 111.77 140.92 215.66 237.85 (Kelvin) 327.45 347.28 413.80 526.81 590.20 636.65 646.34 699.70 803.36 1018.98 1049.42 1066.54 1169.74 1180.70 1236.68 1286.70 1358.98 1375.28 1376.44 1404.54 1418.12 1474.98 1509.46 1587.75 1676.20 1716.98 1759.94 1825.56 1877.19 1890.74 1949.22 1988.35 2085.28 2205.04 2360.64 2376.94 2488.06 3882.88 3887.78 3948.05 3954.36 3961.97 3972.49 3973.41 3986.26 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= 0.095058 Sum of electronic and zero-point Energies= 0.135560 Sum of electronic and thermal Energies= 0.146001 Sum of electronic and thermal Enthalpies= 0.146945 Sum of electronic and thermal Free Energies= 0.099060 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 89.106 38.334 100.783 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 29.282 Vibration 1 0.599 1.966 4.054 Vibration 2 0.599 1.964 3.949 Vibration 3 0.603 1.951 3.495 Vibration 4 0.618 1.903 2.674 Vibration 5 0.624 1.885 2.488 Vibration 6 0.651 1.799 1.898 Vibration 7 0.658 1.777 1.793 Vibration 8 0.685 1.697 1.488 Vibration 9 0.739 1.542 1.096 Vibration 10 0.774 1.448 0.926 Vibration 11 0.802 1.377 0.819 Vibration 12 0.808 1.363 0.798 Vibration 13 0.842 1.280 0.693 Vibration 14 0.914 1.121 0.527 Q Log10(Q) Ln(Q) Total Bot 0.188966D-43 -43.723617 -100.677349 Total V=0 0.614772D+17 16.788714 38.657443 Vib (Bot) 0.243987D-57 -57.612634 -132.657992 Vib (Bot) 1 0.280012D+01 0.447177 1.029663 Vib (Bot) 2 0.265209D+01 0.423589 0.975349 Vib (Bot) 3 0.209624D+01 0.321442 0.740148 Vib (Bot) 4 0.135283D+01 0.131244 0.302201 Vib (Bot) 5 0.122089D+01 0.086678 0.199582 Vib (Bot) 6 0.866333D+00 -0.062315 -0.143485 Vib (Bot) 7 0.811845D+00 -0.090527 -0.208446 Vib (Bot) 8 0.665773D+00 -0.176674 -0.406807 Vib (Bot) 9 0.498526D+00 -0.302312 -0.696099 Vib (Bot) 10 0.431229D+00 -0.365292 -0.841117 Vib (Bot) 11 0.389896D+00 -0.409051 -0.941875 Vib (Bot) 12 0.381977D+00 -0.417962 -0.962394 Vib (Bot) 13 0.342037D+00 -0.465927 -1.072837 Vib (Bot) 14 0.278794D+00 -0.554716 -1.277282 Vib (V=0) 0.793775D+03 2.899697 6.676800 Vib (V=0) 1 0.334441D+01 0.524320 1.207291 Vib (V=0) 2 0.319881D+01 0.504989 1.162780 Vib (V=0) 3 0.265505D+01 0.424073 0.976464 Vib (V=0) 4 0.194228D+01 0.288311 0.663860 Vib (V=0) 5 0.181931D+01 0.259907 0.598457 Vib (V=0) 6 0.150027D+01 0.176168 0.405643 Vib (V=0) 7 0.145346D+01 0.162404 0.373949 Vib (V=0) 8 0.133262D+01 0.124706 0.287146 Vib (V=0) 9 0.120607D+01 0.081371 0.187363 Vib (V=0) 10 0.116027D+01 0.064560 0.148654 Vib (V=0) 11 0.113405D+01 0.054632 0.125795 Vib (V=0) 12 0.112921D+01 0.052775 0.121519 Vib (V=0) 13 0.110580D+01 0.043675 0.100566 Vib (V=0) 14 0.107247D+01 0.030387 0.069968 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.904697D+06 5.956503 13.715355 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000039784 0.000036447 -0.000013862 2 6 -0.000031513 0.000026023 0.000013563 3 6 -0.000018792 -0.000006591 0.000007730 4 6 0.000007071 -0.000012986 0.000002888 5 6 0.000008902 0.000014618 -0.000001328 6 6 -0.000021282 0.000003757 0.000004401 7 6 -0.000041783 -0.000011661 -0.000010809 8 6 0.000039837 -0.000035291 -0.000022495 9 1 -0.000001612 -0.000000308 -0.000002384 10 1 -0.000001694 -0.000000612 -0.000003491 11 1 -0.000000085 0.000000573 0.000000214 12 1 0.000000877 0.000000648 0.000003508 13 1 0.000001679 -0.000008676 0.000002768 14 1 0.000000329 0.000000580 -0.000001145 15 16 0.000013688 0.000009517 0.000017518 16 8 0.000001103 -0.000001834 0.000003544 17 8 0.000001426 -0.000004191 0.000004170 18 1 -0.000002759 -0.000003838 -0.000001402 19 1 0.000004826 -0.000006175 -0.000003388 ------------------------------------------------------------------- Cartesian Forces: Max 0.000041783 RMS 0.000014880 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000054592 RMS 0.000008067 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 --- -0.04190 0.00526 0.00664 0.00668 0.00752 Eigenvalues --- 0.00852 0.01093 0.01479 0.01736 0.01964 Eigenvalues --- 0.02183 0.02273 0.02384 0.02408 0.02884 Eigenvalues --- 0.03021 0.03191 0.03766 0.04068 0.04336 Eigenvalues --- 0.04548 0.04989 0.04998 0.05698 0.10315 Eigenvalues --- 0.10930 0.11042 0.11053 0.12192 0.12765 Eigenvalues --- 0.14794 0.14944 0.16012 0.25635 0.25677 Eigenvalues --- 0.26054 0.26206 0.27066 0.27392 0.27710 Eigenvalues --- 0.27990 0.31691 0.35724 0.39206 0.42880 Eigenvalues --- 0.49760 0.52290 0.57026 0.60781 0.63732 Eigenvalues --- 0.70469 Eigenvectors required to have negative eigenvalues: R14 R17 D9 D19 D12 1 -0.56792 -0.56786 0.24237 -0.24229 0.19994 D22 A31 A22 A28 R3 1 -0.19987 0.12035 0.10390 0.10381 0.09784 Angle between quadratic step and forces= 80.97 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00019355 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75872 0.00001 0.00000 -0.00001 -0.00001 2.75870 R2 2.75390 0.00002 0.00000 0.00001 0.00001 2.75391 R3 2.59706 -0.00004 0.00000 -0.00003 -0.00003 2.59703 R4 2.75392 0.00002 0.00000 -0.00002 -0.00002 2.75391 R5 2.59686 0.00005 0.00000 0.00017 0.00017 2.59703 R6 2.56041 -0.00001 0.00000 0.00001 0.00001 2.56041 R7 2.05960 0.00000 0.00000 0.00000 0.00000 2.05960 R8 2.73628 0.00001 0.00000 0.00001 0.00001 2.73629 R9 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R10 2.56042 -0.00001 0.00000 0.00000 0.00000 2.56041 R11 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R12 2.05960 0.00000 0.00000 0.00000 0.00000 2.05960 R13 2.05201 0.00000 0.00000 0.00002 0.00002 2.05203 R14 4.47489 0.00002 0.00000 -0.00005 -0.00005 4.47484 R15 2.04849 0.00000 0.00000 -0.00002 -0.00002 2.04847 R16 2.05203 0.00000 0.00000 0.00001 0.00001 2.05203 R17 4.47536 0.00002 0.00000 -0.00052 -0.00052 4.47484 R18 2.04847 0.00001 0.00000 0.00001 0.00001 2.04847 R19 2.69420 0.00000 0.00000 0.00001 0.00001 2.69421 R20 2.69082 0.00000 0.00000 0.00003 0.00003 2.69085 A1 2.05909 0.00000 0.00000 0.00000 0.00000 2.05910 A2 2.09125 0.00000 0.00000 -0.00011 -0.00011 2.09115 A3 2.11842 0.00000 0.00000 0.00009 0.00009 2.11851 A4 2.05906 0.00000 0.00000 0.00004 0.00004 2.05910 A5 2.09123 -0.00001 0.00000 -0.00008 -0.00008 2.09115 A6 2.11845 0.00001 0.00000 0.00006 0.00006 2.11851 A7 2.11908 0.00000 0.00000 -0.00004 -0.00004 2.11904 A8 2.04451 0.00000 0.00000 0.00002 0.00002 2.04453 A9 2.11947 0.00000 0.00000 0.00002 0.00002 2.11949 A10 2.10475 0.00000 0.00000 0.00001 0.00001 2.10477 A11 2.12274 0.00000 0.00000 -0.00001 -0.00001 2.12273 A12 2.05568 0.00000 0.00000 -0.00001 -0.00001 2.05568 A13 2.10475 0.00000 0.00000 0.00002 0.00002 2.10477 A14 2.05569 0.00000 0.00000 -0.00001 -0.00001 2.05568 A15 2.12274 0.00000 0.00000 -0.00001 -0.00001 2.12273 A16 2.11907 0.00000 0.00000 -0.00003 -0.00003 2.11904 A17 2.04451 0.00000 0.00000 0.00001 0.00001 2.04453 A18 2.11947 0.00000 0.00000 0.00002 0.00002 2.11949 A19 2.16697 0.00001 0.00000 -0.00007 -0.00007 2.16689 A20 1.59444 0.00001 0.00000 -0.00004 -0.00004 1.59440 A21 2.11519 -0.00001 0.00000 0.00002 0.00002 2.11521 A22 1.44610 -0.00001 0.00000 0.00004 0.00004 1.44614 A23 1.95087 0.00000 0.00000 0.00005 0.00005 1.95092 A24 1.97788 0.00000 0.00000 0.00001 0.00001 1.97789 A25 2.16698 0.00000 0.00000 -0.00009 -0.00009 2.16689 A26 1.59436 -0.00001 0.00000 0.00005 0.00005 1.59440 A27 2.11519 0.00001 0.00000 0.00001 0.00001 2.11521 A28 1.44590 0.00000 0.00000 0.00025 0.00025 1.44614 A29 1.95094 0.00000 0.00000 -0.00002 -0.00002 1.95092 A30 1.97792 0.00000 0.00000 -0.00003 -0.00003 1.97789 A31 1.27900 0.00000 0.00000 -0.00001 -0.00001 1.27900 A32 1.86927 0.00000 0.00000 0.00013 0.00013 1.86940 A33 1.98224 0.00000 0.00000 0.00017 0.00017 1.98242 A34 1.86930 -0.00001 0.00000 0.00010 0.00010 1.86940 A35 1.98259 0.00001 0.00000 -0.00017 -0.00017 1.98242 A36 2.24434 0.00000 0.00000 -0.00015 -0.00015 2.24419 D1 -0.00029 0.00000 0.00000 0.00029 0.00029 0.00000 D2 -2.96266 0.00000 0.00000 0.00022 0.00022 -2.96244 D3 2.96221 0.00000 0.00000 0.00023 0.00023 2.96244 D4 -0.00016 0.00000 0.00000 0.00016 0.00016 0.00000 D5 -0.02519 0.00000 0.00000 -0.00015 -0.00015 -0.02534 D6 3.13366 0.00000 0.00000 -0.00025 -0.00025 3.13341 D7 -2.98476 0.00000 0.00000 -0.00007 -0.00007 -2.98483 D8 0.17409 0.00000 0.00000 -0.00017 -0.00017 0.17392 D9 0.64298 0.00000 0.00000 -0.00008 -0.00008 0.64290 D10 -0.79312 0.00000 0.00000 -0.00011 -0.00011 -0.79322 D11 -2.86148 0.00000 0.00000 -0.00009 -0.00009 -2.86157 D12 -2.68394 0.00000 0.00000 -0.00015 -0.00015 -2.68408 D13 2.16315 0.00000 0.00000 -0.00017 -0.00017 2.16298 D14 0.09479 0.00000 0.00000 -0.00016 -0.00016 0.09463 D15 0.02555 0.00000 0.00000 -0.00021 -0.00021 0.02534 D16 -3.13314 0.00000 0.00000 -0.00026 -0.00026 -3.13341 D17 2.98498 0.00000 0.00000 -0.00015 -0.00015 2.98483 D18 -0.17371 0.00000 0.00000 -0.00021 -0.00021 -0.17392 D19 -0.64258 0.00000 0.00000 -0.00033 -0.00033 -0.64290 D20 0.79321 0.00000 0.00000 0.00001 0.00001 0.79322 D21 2.86156 0.00000 0.00000 0.00001 0.00001 2.86157 D22 2.68448 0.00000 0.00000 -0.00040 -0.00040 2.68408 D23 -2.16292 0.00000 0.00000 -0.00006 -0.00006 -2.16298 D24 -0.09457 0.00000 0.00000 -0.00006 -0.00006 -0.09463 D25 -0.02598 0.00000 0.00000 -0.00002 -0.00002 -0.02600 D26 3.12078 0.00000 0.00000 -0.00010 -0.00010 3.12068 D27 3.13345 0.00000 0.00000 0.00004 0.00004 3.13348 D28 -0.00297 0.00000 0.00000 -0.00005 -0.00005 -0.00302 D29 -0.00017 0.00000 0.00000 0.00017 0.00017 0.00000 D30 -3.13684 0.00000 0.00000 0.00015 0.00015 -3.13670 D31 3.13644 0.00000 0.00000 0.00025 0.00025 3.13670 D32 -0.00023 0.00000 0.00000 0.00023 0.00023 0.00000 D33 0.02608 0.00000 0.00000 -0.00008 -0.00008 0.02600 D34 -3.13351 0.00000 0.00000 0.00003 0.00003 -3.13348 D35 -3.12062 0.00000 0.00000 -0.00006 -0.00006 -3.12068 D36 0.00297 0.00000 0.00000 0.00005 0.00005 0.00302 D37 0.87955 0.00001 0.00000 0.00018 0.00018 0.87973 D38 2.68126 0.00001 0.00000 0.00026 0.00026 2.68151 D39 -1.02216 0.00001 0.00000 0.00040 0.00040 -1.02176 D40 -1.28934 0.00001 0.00000 0.00025 0.00025 -1.28909 D41 0.51237 0.00000 0.00000 0.00033 0.00033 0.51270 D42 3.09214 0.00000 0.00000 0.00047 0.00047 3.09261 D43 3.06215 0.00001 0.00000 0.00019 0.00019 3.06233 D44 -1.41933 0.00000 0.00000 0.00026 0.00026 -1.41907 D45 1.16044 0.00000 0.00000 0.00041 0.00041 1.16084 D46 -0.87965 0.00001 0.00000 -0.00008 -0.00008 -0.87973 D47 -2.68132 0.00000 0.00000 -0.00020 -0.00020 -2.68151 D48 1.02162 0.00000 0.00000 0.00014 0.00014 1.02176 D49 1.28928 0.00000 0.00000 -0.00019 -0.00019 1.28909 D50 -0.51239 0.00000 0.00000 -0.00031 -0.00031 -0.51270 D51 -3.09264 0.00000 0.00000 0.00003 0.00003 -3.09261 D52 -3.06222 0.00000 0.00000 -0.00011 -0.00011 -3.06233 D53 1.41930 0.00000 0.00000 -0.00023 -0.00023 1.41907 D54 -1.16095 0.00000 0.00000 0.00010 0.00010 -1.16084 Item Value Threshold Converged? Maximum Force 0.000055 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.000772 0.001800 YES RMS Displacement 0.000194 0.001200 YES Predicted change in Energy=-1.114252D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4598 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4573 -DE/DX = 0.0 ! ! R3 R(1,7) 1.3743 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4573 -DE/DX = 0.0 ! ! R5 R(2,8) 1.3742 -DE/DX = 0.0001 ! ! R6 R(3,4) 1.3549 -DE/DX = 0.0 ! ! R7 R(3,9) 1.0899 -DE/DX = 0.0 ! ! R8 R(4,5) 1.448 -DE/DX = 0.0 ! ! R9 R(4,10) 1.0895 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3549 -DE/DX = 0.0 ! ! R11 R(5,11) 1.0895 -DE/DX = 0.0 ! ! R12 R(6,12) 1.0899 -DE/DX = 0.0 ! ! R13 R(7,13) 1.0859 -DE/DX = 0.0 ! ! R14 R(7,15) 2.368 -DE/DX = 0.0 ! ! R15 R(7,18) 1.084 -DE/DX = 0.0 ! ! R16 R(8,14) 1.0859 -DE/DX = 0.0 ! ! R17 R(8,15) 2.3683 -DE/DX = 0.0 ! ! R18 R(8,19) 1.084 -DE/DX = 0.0 ! ! R19 R(15,16) 1.4257 -DE/DX = 0.0 ! ! R20 R(15,17) 1.4239 -DE/DX = 0.0 ! ! A1 A(2,1,6) 117.9774 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.8199 -DE/DX = 0.0 ! ! A3 A(6,1,7) 121.3765 -DE/DX = 0.0 ! ! A4 A(1,2,3) 117.9755 -DE/DX = 0.0 ! ! A5 A(1,2,8) 119.8187 -DE/DX = 0.0 ! ! A6 A(3,2,8) 121.3785 -DE/DX = 0.0 ! ! A7 A(2,3,4) 121.4143 -DE/DX = 0.0 ! ! A8 A(2,3,9) 117.1416 -DE/DX = 0.0 ! ! A9 A(4,3,9) 121.4367 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.5935 -DE/DX = 0.0 ! ! A11 A(3,4,10) 121.6239 -DE/DX = 0.0 ! ! A12 A(5,4,10) 117.782 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.5933 -DE/DX = 0.0 ! ! A14 A(4,5,11) 117.7821 -DE/DX = 0.0 ! ! A15 A(6,5,11) 121.6239 -DE/DX = 0.0 ! ! A16 A(1,6,5) 121.4137 -DE/DX = 0.0 ! ! A17 A(1,6,12) 117.1419 -DE/DX = 0.0 ! ! A18 A(5,6,12) 121.4368 -DE/DX = 0.0 ! ! A19 A(1,7,13) 124.1581 -DE/DX = 0.0 ! ! A20 A(1,7,15) 91.3549 -DE/DX = 0.0 ! ! A21 A(1,7,18) 121.1914 -DE/DX = 0.0 ! ! A22 A(13,7,15) 82.8556 -DE/DX = 0.0 ! ! A23 A(13,7,18) 111.7765 -DE/DX = 0.0 ! ! A24 A(15,7,18) 113.3241 -DE/DX = 0.0 ! ! A25 A(2,8,14) 124.159 -DE/DX = 0.0 ! ! A26 A(2,8,15) 91.3499 -DE/DX = 0.0 ! ! A27 A(2,8,19) 121.1917 -DE/DX = 0.0 ! ! A28 A(14,8,15) 82.8438 -DE/DX = 0.0 ! ! A29 A(14,8,19) 111.7805 -DE/DX = 0.0 ! ! A30 A(15,8,19) 113.3263 -DE/DX = 0.0 ! ! A31 A(7,15,8) 73.2816 -DE/DX = 0.0 ! ! A32 A(7,15,16) 107.1014 -DE/DX = 0.0 ! ! A33 A(7,15,17) 113.5741 -DE/DX = 0.0 ! ! A34 A(8,15,16) 107.1032 -DE/DX = 0.0 ! ! A35 A(8,15,17) 113.5938 -DE/DX = 0.0 ! ! A36 A(16,15,17) 128.591 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.0165 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -169.7479 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 169.7221 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) -0.0093 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -1.4435 -DE/DX = 0.0 ! ! D6 D(2,1,6,12) 179.5453 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) -171.014 -DE/DX = 0.0 ! ! D8 D(7,1,6,12) 9.9748 -DE/DX = 0.0 ! ! D9 D(2,1,7,13) 36.8402 -DE/DX = 0.0 ! ! D10 D(2,1,7,15) -45.4422 -DE/DX = 0.0 ! ! D11 D(2,1,7,18) -163.9506 -DE/DX = 0.0 ! ! D12 D(6,1,7,13) -153.7783 -DE/DX = 0.0 ! ! D13 D(6,1,7,15) 123.9394 -DE/DX = 0.0 ! ! D14 D(6,1,7,18) 5.4309 -DE/DX = 0.0 ! ! D15 D(1,2,3,4) 1.4641 -DE/DX = 0.0 ! ! D16 D(1,2,3,9) -179.5158 -DE/DX = 0.0 ! ! D17 D(8,2,3,4) 171.027 -DE/DX = 0.0 ! ! D18 D(8,2,3,9) -9.9529 -DE/DX = 0.0 ! ! D19 D(1,2,8,14) -36.817 -DE/DX = 0.0 ! ! D20 D(1,2,8,15) 45.4476 -DE/DX = 0.0 ! ! D21 D(1,2,8,19) 163.9552 -DE/DX = 0.0 ! ! D22 D(3,2,8,14) 153.8093 -DE/DX = 0.0 ! ! D23 D(3,2,8,15) -123.9261 -DE/DX = 0.0 ! ! D24 D(3,2,8,19) -5.4185 -DE/DX = 0.0 ! ! D25 D(2,3,4,5) -1.4887 -DE/DX = 0.0 ! ! D26 D(2,3,4,10) 178.8077 -DE/DX = 0.0 ! ! D27 D(9,3,4,5) 179.5332 -DE/DX = 0.0 ! ! D28 D(9,3,4,10) -0.1704 -DE/DX = 0.0 ! ! D29 D(3,4,5,6) -0.0097 -DE/DX = 0.0 ! ! D30 D(3,4,5,11) -179.7278 -DE/DX = 0.0 ! ! D31 D(10,4,5,6) 179.705 -DE/DX = 0.0 ! ! D32 D(10,4,5,11) -0.0131 -DE/DX = 0.0 ! ! D33 D(4,5,6,1) 1.4944 -DE/DX = 0.0 ! ! D34 D(4,5,6,12) -179.5369 -DE/DX = 0.0 ! ! D35 D(11,5,6,1) -178.7986 -DE/DX = 0.0 ! ! D36 D(11,5,6,12) 0.1701 -DE/DX = 0.0 ! ! D37 D(1,7,15,8) 50.3943 -DE/DX = 0.0 ! ! D38 D(1,7,15,16) 153.6246 -DE/DX = 0.0 ! ! D39 D(1,7,15,17) -58.5654 -DE/DX = 0.0 ! ! D40 D(13,7,15,8) -73.8737 -DE/DX = 0.0 ! ! D41 D(13,7,15,16) 29.3566 -DE/DX = 0.0 ! ! D42 D(13,7,15,17) 177.1665 -DE/DX = 0.0 ! ! D43 D(18,7,15,8) 175.448 -DE/DX = 0.0 ! ! D44 D(18,7,15,16) -81.3217 -DE/DX = 0.0 ! ! D45 D(18,7,15,17) 66.4883 -DE/DX = 0.0 ! ! D46 D(2,8,15,7) -50.4002 -DE/DX = 0.0 ! ! D47 D(2,8,15,16) -153.6282 -DE/DX = 0.0 ! ! D48 D(2,8,15,17) 58.5345 -DE/DX = 0.0 ! ! D49 D(14,8,15,7) 73.8701 -DE/DX = 0.0 ! ! D50 D(14,8,15,16) -29.3578 -DE/DX = 0.0 ! ! D51 D(14,8,15,17) -177.1951 -DE/DX = 0.0 ! ! D52 D(19,8,15,7) -175.4521 -DE/DX = 0.0 ! ! D53 D(19,8,15,16) 81.3199 -DE/DX = 0.0 ! ! 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IT SEEKS REGIONS HITHERTO UNEXPLORED. -- ABRAHAM LINCOLN Job cpu time: 0 days 0 hours 0 minutes 4.0 seconds. File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Dec 13 17:29:03 2017.