Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 8148. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 18-Oct-2017 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %chk=\\icnas2.cc.ic.ac.uk\llt15\Desktop\comlab3\Q3\Cheletropic\che_q3_llt15_pm6_ TS.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=grid=ult rafine pop=full gfprint ---------------------------------------------------------------------- 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 0.79499 -0.70793 -0.0002 C 0.79505 0.708 -0.00016 C 2.03081 1.38815 -0.00024 C 3.24104 0.6992 -0.00036 C 3.24099 -0.69934 -0.00039 C 2.0307 -1.38819 -0.00031 H 2.03446 2.47824 -0.00021 H 4.18156 1.24707 -0.00042 H 4.18146 -1.24728 -0.00048 H 2.03426 -2.47827 -0.00034 S -2.10722 -0.00001 0.00033 O -2.76244 -0.00004 1.26371 O -2.76302 0.00002 -1.26276 C -0.40502 -1.54648 -0.00012 H -0.61383 -2.09849 -0.9064 H -0.61354 -2.09872 0.90609 C -0.4049 1.54663 -0.00004 H -0.61345 2.09879 0.9062 H -0.61374 2.09865 -0.90631 Add virtual bond connecting atoms C14 and S11 Dist= 4.35D+00. Add virtual bond connecting atoms C17 and S11 Dist= 4.35D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4159 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4106 calculate D2E/DX2 analytically ! ! R3 R(1,14) 1.464 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4106 calculate D2E/DX2 analytically ! ! R5 R(2,17) 1.464 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.3926 calculate D2E/DX2 analytically ! ! R7 R(3,7) 1.0901 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.3985 calculate D2E/DX2 analytically ! ! R9 R(4,8) 1.0885 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3926 calculate D2E/DX2 analytically ! ! R11 R(5,9) 1.0885 calculate D2E/DX2 analytically ! ! R12 R(6,10) 1.0901 calculate D2E/DX2 analytically ! ! R13 R(11,12) 1.4232 calculate D2E/DX2 analytically ! ! R14 R(11,13) 1.4232 calculate D2E/DX2 analytically ! ! R15 R(11,14) 2.2998 calculate D2E/DX2 analytically ! ! R16 R(11,17) 2.3 calculate D2E/DX2 analytically ! ! R17 R(14,15) 1.0815 calculate D2E/DX2 analytically ! ! R18 R(14,16) 1.0815 calculate D2E/DX2 analytically ! ! R19 R(17,18) 1.0815 calculate D2E/DX2 analytically ! ! R20 R(17,19) 1.0815 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 118.8302 calculate D2E/DX2 analytically ! ! A2 A(2,1,14) 124.9476 calculate D2E/DX2 analytically ! ! A3 A(6,1,14) 116.2222 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 118.8303 calculate D2E/DX2 analytically ! ! A5 A(1,2,17) 124.9471 calculate D2E/DX2 analytically ! ! A6 A(3,2,17) 116.2226 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 121.5206 calculate D2E/DX2 analytically ! ! A8 A(2,3,7) 119.0196 calculate D2E/DX2 analytically ! ! A9 A(4,3,7) 119.4598 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 119.6492 calculate D2E/DX2 analytically ! ! A11 A(3,4,8) 120.1271 calculate D2E/DX2 analytically ! ! A12 A(5,4,8) 120.2237 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 119.6492 calculate D2E/DX2 analytically ! ! A14 A(4,5,9) 120.2237 calculate D2E/DX2 analytically ! ! A15 A(6,5,9) 120.1271 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 121.5206 calculate D2E/DX2 analytically ! ! A17 A(1,6,10) 119.0198 calculate D2E/DX2 analytically ! ! A18 A(5,6,10) 119.4596 calculate D2E/DX2 analytically ! ! A19 A(12,11,13) 125.1494 calculate D2E/DX2 analytically ! ! A20 A(12,11,14) 109.9323 calculate D2E/DX2 analytically ! ! A21 A(12,11,17) 109.9323 calculate D2E/DX2 analytically ! ! A22 A(13,11,14) 109.9318 calculate D2E/DX2 analytically ! ! A23 A(13,11,17) 109.9317 calculate D2E/DX2 analytically ! ! A24 A(14,11,17) 84.5122 calculate D2E/DX2 analytically ! ! A25 A(1,14,11) 102.7991 calculate D2E/DX2 analytically ! ! A26 A(1,14,15) 116.7803 calculate D2E/DX2 analytically ! ! A27 A(1,14,16) 116.78 calculate D2E/DX2 analytically ! ! A28 A(11,14,15) 101.5648 calculate D2E/DX2 analytically ! ! A29 A(11,14,16) 101.5657 calculate D2E/DX2 analytically ! ! A30 A(15,14,16) 113.8478 calculate D2E/DX2 analytically ! ! A31 A(2,17,11) 102.7941 calculate D2E/DX2 analytically ! ! A32 A(2,17,18) 116.7821 calculate D2E/DX2 analytically ! ! A33 A(2,17,19) 116.7824 calculate D2E/DX2 analytically ! ! A34 A(11,17,18) 101.5635 calculate D2E/DX2 analytically ! ! A35 A(11,17,19) 101.5626 calculate D2E/DX2 analytically ! ! A36 A(18,17,19) 113.8499 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -0.0001 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,17) -179.9996 calculate D2E/DX2 analytically ! ! D3 D(14,1,2,3) 179.9996 calculate D2E/DX2 analytically ! ! D4 D(14,1,2,17) 0.0 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -0.0003 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,10) 180.0 calculate D2E/DX2 analytically ! ! D7 D(14,1,6,5) -180.0 calculate D2E/DX2 analytically ! ! D8 D(14,1,6,10) 0.0003 calculate D2E/DX2 analytically ! ! D9 D(2,1,14,11) -0.0067 calculate D2E/DX2 analytically ! ! D10 D(2,1,14,15) 110.1715 calculate D2E/DX2 analytically ! ! D11 D(2,1,14,16) -110.1859 calculate D2E/DX2 analytically ! ! D12 D(6,1,14,11) 179.9929 calculate D2E/DX2 analytically ! ! D13 D(6,1,14,15) -69.8288 calculate D2E/DX2 analytically ! ! D14 D(6,1,14,16) 69.8137 calculate D2E/DX2 analytically ! ! D15 D(1,2,3,4) 0.0003 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,7) -179.9999 calculate D2E/DX2 analytically ! ! D17 D(17,2,3,4) 179.9999 calculate D2E/DX2 analytically ! ! D18 D(17,2,3,7) -0.0003 calculate D2E/DX2 analytically ! ! D19 D(1,2,17,11) 0.0067 calculate D2E/DX2 analytically ! ! D20 D(1,2,17,18) 110.1811 calculate D2E/DX2 analytically ! ! D21 D(1,2,17,19) -110.1668 calculate D2E/DX2 analytically ! ! D22 D(3,2,17,11) -179.9929 calculate D2E/DX2 analytically ! ! D23 D(3,2,17,18) -69.8185 calculate D2E/DX2 analytically ! ! D24 D(3,2,17,19) 69.8337 calculate D2E/DX2 analytically ! ! D25 D(2,3,4,5) -0.0003 calculate D2E/DX2 analytically ! ! D26 D(2,3,4,8) 179.9997 calculate D2E/DX2 analytically ! ! D27 D(7,3,4,5) 179.9999 calculate D2E/DX2 analytically ! ! D28 D(7,3,4,8) -0.0001 calculate D2E/DX2 analytically ! ! D29 D(3,4,5,6) -0.0001 calculate D2E/DX2 analytically ! ! D30 D(3,4,5,9) 180.0 calculate D2E/DX2 analytically ! ! D31 D(8,4,5,6) 180.0 calculate D2E/DX2 analytically ! ! D32 D(8,4,5,9) 0.0 calculate D2E/DX2 analytically ! ! D33 D(4,5,6,1) 0.0004 calculate D2E/DX2 analytically ! ! D34 D(4,5,6,10) -179.9999 calculate D2E/DX2 analytically ! ! D35 D(9,5,6,1) -179.9997 calculate D2E/DX2 analytically ! ! D36 D(9,5,6,10) 0.0001 calculate D2E/DX2 analytically ! ! D37 D(12,11,14,1) -109.2288 calculate D2E/DX2 analytically ! ! D38 D(12,11,14,15) 129.5654 calculate D2E/DX2 analytically ! ! D39 D(12,11,14,16) 11.977 calculate D2E/DX2 analytically ! ! D40 D(13,11,14,1) 109.243 calculate D2E/DX2 analytically ! ! D41 D(13,11,14,15) -11.9628 calculate D2E/DX2 analytically ! ! D42 D(13,11,14,16) -129.5512 calculate D2E/DX2 analytically ! ! D43 D(17,11,14,1) 0.0074 calculate D2E/DX2 analytically ! ! D44 D(17,11,14,15) -121.1984 calculate D2E/DX2 analytically ! ! D45 D(17,11,14,16) 121.2132 calculate D2E/DX2 analytically ! ! D46 D(12,11,17,2) 109.2287 calculate D2E/DX2 analytically ! ! D47 D(12,11,17,18) -11.9766 calculate D2E/DX2 analytically ! ! D48 D(12,11,17,19) -129.5659 calculate D2E/DX2 analytically ! ! D49 D(13,11,17,2) -109.243 calculate D2E/DX2 analytically ! ! D50 D(13,11,17,18) 129.5516 calculate D2E/DX2 analytically ! ! D51 D(13,11,17,19) 11.9623 calculate D2E/DX2 analytically ! ! D52 D(14,11,17,2) -0.0074 calculate D2E/DX2 analytically ! ! D53 D(14,11,17,18) -121.2128 calculate D2E/DX2 analytically ! ! D54 D(14,11,17,19) 121.1979 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 0.794992 -0.707934 -0.000198 2 6 0 0.795050 0.707998 -0.000164 3 6 0 2.030814 1.388149 -0.000242 4 6 0 3.241042 0.699204 -0.000358 5 6 0 3.240985 -0.699339 -0.000393 6 6 0 2.030701 -1.388185 -0.000310 7 1 0 2.034462 2.478238 -0.000214 8 1 0 4.181561 1.247069 -0.000422 9 1 0 4.181459 -1.247280 -0.000484 10 1 0 2.034263 -2.478274 -0.000336 11 16 0 -2.107222 -0.000005 0.000325 12 8 0 -2.762435 -0.000041 1.263709 13 8 0 -2.763019 0.000022 -1.262756 14 6 0 -0.405022 -1.546484 -0.000118 15 1 0 -0.613831 -2.098492 -0.906403 16 1 0 -0.613544 -2.098720 0.906094 17 6 0 -0.404895 1.546632 -0.000043 18 1 0 -0.613451 2.098789 0.906201 19 1 0 -0.613738 2.098649 -0.906306 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.415932 0.000000 3 C 2.433274 1.410574 0.000000 4 C 2.821914 2.446008 1.392586 0.000000 5 C 2.446008 2.821913 2.412907 1.398543 0.000000 6 C 1.410574 2.433273 2.776334 2.412907 1.392586 7 H 3.418768 2.160993 1.090095 2.149604 3.398925 8 H 3.910356 3.429148 2.155369 1.088454 2.161756 9 H 3.429148 3.910355 3.401582 2.161755 1.088453 10 H 2.160994 3.418769 3.866425 3.398924 2.149602 11 S 2.987308 2.987382 4.364667 5.393776 5.393736 12 O 3.841075 3.841145 5.147803 6.174832 6.174789 13 O 3.841184 3.841253 5.147978 6.175051 6.175009 14 C 1.463967 2.553989 3.813839 4.282160 3.743130 15 H 2.177072 3.268425 4.468998 4.848512 4.199773 16 H 2.177068 3.268502 4.469041 4.848491 4.199688 17 C 2.553977 1.463959 2.440860 3.743126 4.282152 18 H 3.268481 2.177079 2.884230 4.199739 4.848516 19 H 3.268403 2.177082 2.884340 4.199823 4.848536 6 7 8 9 10 6 C 0.000000 7 H 3.866425 0.000000 8 H 3.401582 2.475038 0.000000 9 H 2.155369 4.299893 2.494349 0.000000 10 H 1.090095 4.956512 4.299892 2.475035 0.000000 11 S 4.364568 4.826514 6.411239 6.411178 4.826356 12 O 5.147702 5.545231 7.167454 7.167388 5.545066 13 O 5.147877 5.545394 7.167692 7.167626 5.545229 14 C 2.440862 4.706322 5.370352 4.596230 2.611196 15 H 2.884283 5.364801 5.916871 4.953792 2.824463 16 H 2.884174 5.364874 5.916849 4.953674 2.824280 17 C 3.813827 2.611197 4.596229 5.370343 4.706311 18 H 4.469037 2.824361 4.953739 5.916876 5.364858 19 H 4.468993 2.824545 4.953858 5.916897 5.364785 11 12 13 14 15 11 S 0.000000 12 O 1.423181 0.000000 13 O 1.423181 2.526465 0.000000 14 C 2.299800 3.089683 3.089674 0.000000 15 H 2.730571 3.705318 3.024857 1.081511 0.000000 16 H 2.730585 3.024909 3.705249 1.081511 1.812497 17 C 2.300001 3.089864 3.089854 3.093116 3.761924 18 H 2.730732 3.025067 3.705380 3.762030 4.571947 19 H 2.730718 3.705451 3.025013 3.761879 4.197141 16 17 18 19 16 H 0.000000 17 C 3.762075 0.000000 18 H 4.197509 1.081504 0.000000 19 H 4.571947 1.081504 1.812507 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 0.794992 -0.707934 -0.000198 2 6 0 0.795050 0.707998 -0.000164 3 6 0 2.030814 1.388149 -0.000242 4 6 0 3.241042 0.699204 -0.000358 5 6 0 3.240985 -0.699339 -0.000393 6 6 0 2.030701 -1.388185 -0.000310 7 1 0 2.034462 2.478238 -0.000214 8 1 0 4.181561 1.247069 -0.000422 9 1 0 4.181459 -1.247280 -0.000484 10 1 0 2.034263 -2.478274 -0.000336 11 16 0 -2.107222 -0.000005 0.000325 12 8 0 -2.762435 -0.000041 1.263709 13 8 0 -2.763019 0.000022 -1.262756 14 6 0 -0.405022 -1.546484 -0.000118 15 1 0 -0.613831 -2.098492 -0.906403 16 1 0 -0.613544 -2.098720 0.906094 17 6 0 -0.404895 1.546632 -0.000043 18 1 0 -0.613451 2.098789 0.906201 19 1 0 -0.613738 2.098649 -0.906306 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3500951 0.5909441 0.5255963 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 1.502317217908 -1.337801186493 -0.000374122826 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 1.502426744822 1.337922516299 -0.000309872137 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 3.837682232617 2.623221702685 -0.000457270776 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 6.124681748531 1.321304398050 -0.000676479007 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 6.124574110395 -1.321558857017 -0.000742619422 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 3.837468844940 -2.623289210740 -0.000585772153 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H7 Shell 7 S 6 bf 25 - 25 3.844575894115 4.683191373355 -0.000404358444 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H8 Shell 8 S 6 bf 26 - 26 7.902005051435 2.356619257124 -0.000797421480 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H9 Shell 9 S 6 bf 27 - 27 7.901812435370 -2.357017232718 -0.000914584500 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H10 Shell 10 S 6 bf 28 - 28 3.844200108861 -4.683258881017 -0.000634905032 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 S11 Shell 11 SPD 6 bf 29 - 37 -3.982072459717 -0.000009413205 0.000614203942 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 O12 Shell 12 SP 6 bf 38 - 41 -5.220245588422 -0.000077479070 2.388063964611 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 O13 Shell 13 SP 6 bf 42 - 45 -5.221349188487 0.000041573644 -2.386262969710 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 C14 Shell 14 SP 6 bf 46 - 49 -0.765380552000 -2.922431100654 -0.000222944735 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H15 Shell 15 S 6 bf 50 - 50 -1.159972345984 -3.965575055201 -1.712853393078 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H16 Shell 16 S 6 bf 51 - 51 -1.159429994571 -3.966005912743 1.712269553599 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 C17 Shell 17 SP 6 bf 52 - 55 -0.765140725428 2.922711036600 -0.000081215275 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 H18 Shell 18 S 6 bf 56 - 56 -1.159254478904 3.966136537585 1.712471754295 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 -1.159796830297 3.965871975910 -1.712670089643 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 331.2692543003 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Nonelectrostatic core Hamiltonian diagonalized for initial guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.157402862583E-01 A.U. after 20 cycles NFock= 19 Conv=0.53D-08 -V/T= 1.0005 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=1.57D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.36D-03 Max=7.13D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.18D-03 Max=2.11D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.41D-04 Max=3.43D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.00D-05 Max=9.44D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.07D-05 Max=1.26D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=2.54D-06 Max=4.14D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 53 RMS=8.12D-07 Max=8.12D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 45 RMS=1.72D-07 Max=2.46D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 19 RMS=4.73D-08 Max=1.00D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=9.83D-09 Max=1.31D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.14D-09 Max=3.06D-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 -- -1.19327 -1.10481 -1.10396 -0.99928 -0.98810 Alpha occ. eigenvalues -- -0.88815 -0.85599 -0.78090 -0.74154 -0.73249 Alpha occ. eigenvalues -- -0.63020 -0.58482 -0.58336 -0.57938 -0.55684 Alpha occ. eigenvalues -- -0.55270 -0.54478 -0.53908 -0.52380 -0.52310 Alpha occ. eigenvalues -- -0.47014 -0.46060 -0.45880 -0.45325 -0.45031 Alpha occ. eigenvalues -- -0.40025 -0.35866 -0.34838 -0.33387 Alpha virt. eigenvalues -- -0.06728 0.00476 0.00504 0.01848 0.06238 Alpha virt. eigenvalues -- 0.08911 0.09975 0.13460 0.14848 0.16161 Alpha virt. eigenvalues -- 0.17544 0.17662 0.17839 0.18438 0.20193 Alpha virt. eigenvalues -- 0.20216 0.20352 0.21070 0.21851 0.21942 Alpha virt. eigenvalues -- 0.22106 0.22257 0.22831 0.26177 0.26792 Alpha virt. eigenvalues -- 0.26851 0.28753 0.31048 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.19327 -1.10481 -1.10396 -0.99928 -0.98810 1 1 C 1S 0.02274 -0.00016 0.39225 -0.32756 0.29332 2 1PX -0.01562 -0.00004 0.09564 0.14390 0.03025 3 1PY 0.00337 -0.00003 0.06305 -0.03562 -0.21356 4 1PZ 0.00000 -0.00440 -0.00001 -0.00001 -0.00001 5 2 C 1S 0.02274 -0.00016 0.39225 -0.32747 -0.29344 6 1PX -0.01562 -0.00004 0.09563 0.14391 -0.03023 7 1PY -0.00337 0.00003 -0.06306 0.03568 -0.21354 8 1PZ 0.00000 -0.00439 -0.00001 -0.00001 0.00000 9 3 C 1S 0.00263 -0.00015 0.35901 0.07820 -0.38834 10 1PX -0.00427 0.00001 -0.01415 0.19592 0.05837 11 1PY -0.00121 0.00005 -0.13209 -0.03848 -0.00086 12 1PZ 0.00000 -0.00085 0.00000 -0.00002 0.00000 13 4 C 1S -0.00070 -0.00014 0.34072 0.38207 -0.15670 14 1PX -0.00067 0.00005 -0.11780 -0.00212 0.07943 15 1PY -0.00012 0.00003 -0.06442 -0.08619 -0.11435 16 1PZ 0.00000 -0.00016 0.00001 0.00000 -0.00001 17 5 C 1S -0.00070 -0.00014 0.34073 0.38203 0.15682 18 1PX -0.00067 0.00005 -0.11780 -0.00209 -0.07944 19 1PY 0.00012 -0.00003 0.06443 0.08622 -0.11431 20 1PZ 0.00000 -0.00016 0.00001 0.00000 0.00000 21 6 C 1S 0.00263 -0.00015 0.35902 0.07809 0.38836 22 1PX -0.00427 0.00001 -0.01414 0.19594 -0.05830 23 1PY 0.00121 -0.00005 0.13209 0.03847 -0.00085 24 1PZ 0.00000 -0.00085 0.00000 -0.00001 0.00000 25 7 H 1S 0.00118 -0.00004 0.10657 0.01484 -0.17908 26 8 H 1S -0.00045 -0.00004 0.09701 0.15195 -0.06662 27 9 H 1S -0.00045 -0.00004 0.09701 0.15193 0.06667 28 10 H 1S 0.00118 -0.00004 0.10657 0.01478 0.17908 29 11 S 1S 0.62438 0.00000 0.00401 -0.04948 0.00000 30 1PX -0.20972 -0.00013 0.04169 -0.11168 0.00000 31 1PY -0.00001 0.00001 0.00000 0.00002 -0.04991 32 1PZ 0.00005 -0.46903 -0.00020 0.00003 0.00000 33 1D 0 0.08734 -0.00004 -0.00566 0.01571 0.00000 34 1D+1 0.00003 0.09924 0.00004 0.00001 0.00000 35 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 36 1D+2 0.02180 0.00002 0.00001 0.00130 0.00000 37 1D-2 0.00000 0.00000 0.00000 0.00000 -0.00575 38 12 O 1S 0.44626 -0.58781 -0.02486 0.07074 0.00000 39 1PX 0.10227 -0.11617 0.00259 -0.01621 0.00000 40 1PY 0.00001 0.00000 0.00000 0.00000 -0.01235 41 1PZ -0.25275 0.16012 0.01008 -0.01716 0.00000 42 13 O 1S 0.44626 0.58783 -0.02437 0.07074 0.00000 43 1PX 0.10239 0.11624 0.00268 -0.01620 0.00000 44 1PY -0.00001 0.00000 0.00000 0.00000 -0.01235 45 1PZ 0.25270 0.16007 -0.00995 0.01717 0.00000 46 14 C 1S 0.04978 -0.00005 0.13341 -0.30950 0.29731 47 1PX -0.02683 -0.00003 0.07389 -0.07077 0.09543 48 1PY 0.02355 -0.00002 0.04600 -0.06651 0.00338 49 1PZ 0.00001 -0.01587 -0.00001 0.00001 -0.00001 50 15 H 1S 0.02230 0.00856 0.04801 -0.12197 0.12992 51 16 H 1S 0.02230 -0.00860 0.04800 -0.12197 0.12993 52 17 C 1S 0.04976 -0.00005 0.13341 -0.30939 -0.29740 53 1PX -0.02682 -0.00003 0.07388 -0.07073 -0.09545 54 1PY -0.02354 0.00002 -0.04601 0.06652 0.00342 55 1PZ 0.00001 -0.01586 -0.00001 0.00001 0.00001 56 18 H 1S 0.02229 -0.00859 0.04800 -0.12192 -0.12996 57 19 H 1S 0.02229 0.00856 0.04800 -0.12192 -0.12995 6 7 8 9 10 O O O O O Eigenvalues -- -0.88815 -0.85599 -0.78090 -0.74154 -0.73249 1 1 C 1S 0.09863 -0.15775 -0.21139 -0.02805 0.21988 2 1PX -0.15648 -0.22323 0.09801 0.07709 0.13026 3 1PY -0.07586 -0.10396 -0.31662 0.04850 -0.13391 4 1PZ 0.00001 0.00002 -0.00001 0.00000 -0.00001 5 2 C 1S -0.09869 -0.15770 -0.21137 -0.02784 -0.21992 6 1PX 0.15644 -0.22326 0.09804 0.07720 -0.13021 7 1PY -0.07585 0.10401 0.31663 -0.04837 -0.13393 8 1PZ -0.00001 0.00002 0.00000 0.00000 0.00001 9 3 C 1S 0.28033 -0.15527 0.31680 0.06775 -0.11411 10 1PX 0.17612 0.12971 0.02000 0.01860 0.29892 11 1PY -0.00716 0.04000 0.19164 -0.01342 0.00243 12 1PZ -0.00001 -0.00001 0.00000 0.00000 -0.00002 13 4 C 1S 0.27084 0.26100 -0.10958 -0.05100 0.25680 14 1PX -0.06706 0.15227 -0.13758 -0.08474 0.06809 15 1PY 0.18853 -0.10466 0.20342 0.04748 0.17038 16 1PZ 0.00001 -0.00001 0.00002 0.00001 0.00000 17 5 C 1S -0.27077 0.26107 -0.10956 -0.05076 -0.25684 18 1PX 0.06711 0.15227 -0.13759 -0.08469 -0.06815 19 1PY 0.18854 0.10461 -0.20342 -0.04764 0.17034 20 1PZ 0.00000 -0.00001 0.00001 0.00001 0.00001 21 6 C 1S -0.28035 -0.15523 0.31680 0.06766 0.11418 22 1PX -0.17609 0.12977 0.02000 0.01889 -0.29890 23 1PY -0.00716 -0.04001 -0.19165 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47 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 C 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 1PZ 1.40786 42 13 O 1S 0.00000 1.87344 43 1PX 0.00000 0.00000 1.70989 44 1PY 0.00000 0.00000 0.00000 1.74924 45 1PZ 0.00000 0.00000 0.00000 0.00000 1.40800 46 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 C 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 14 C 1S 1.14952 47 1PX 0.00000 1.08549 48 1PY 0.00000 0.00000 1.12024 49 1PZ 0.00000 0.00000 0.00000 1.16846 50 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.82837 51 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 C 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 16 H 1S 0.82837 52 17 C 1S 0.00000 1.14951 53 1PX 0.00000 0.00000 1.08549 54 1PY 0.00000 0.00000 0.00000 1.12023 55 1PZ 0.00000 0.00000 0.00000 0.00000 1.16844 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 0.82838 57 19 H 1S 0.00000 0.82838 Gross orbital populations: 1 1 1 C 1S 1.08328 2 1PX 0.94740 3 1PY 0.94619 4 1PZ 0.99706 5 2 C 1S 1.08328 6 1PX 0.94741 7 1PY 0.94619 8 1PZ 0.99705 9 3 C 1S 1.10833 10 1PX 0.97047 11 1PY 1.07122 12 1PZ 1.01768 13 4 C 1S 1.10443 14 1PX 1.03952 15 1PY 0.99798 16 1PZ 1.00144 17 5 C 1S 1.10443 18 1PX 1.03952 19 1PY 0.99799 20 1PZ 1.00144 21 6 C 1S 1.10833 22 1PX 0.97047 23 1PY 1.07122 24 1PZ 1.01769 25 7 H 1S 0.84822 26 8 H 1S 0.85237 27 9 H 1S 0.85237 28 10 H 1S 0.84822 29 11 S 1S 1.51182 30 1PX 0.78275 31 1PY 0.77859 32 1PZ 0.69054 33 1D 0 0.17872 34 1D+1 0.11138 35 1D-1 0.08325 36 1D+2 0.00910 37 1D-2 0.04061 38 12 O 1S 1.87344 39 1PX 1.71003 40 1PY 1.74924 41 1PZ 1.40786 42 13 O 1S 1.87344 43 1PX 1.70989 44 1PY 1.74924 45 1PZ 1.40800 46 14 C 1S 1.14952 47 1PX 1.08549 48 1PY 1.12024 49 1PZ 1.16846 50 15 H 1S 0.82837 51 16 H 1S 0.82837 52 17 C 1S 1.14951 53 1PX 1.08549 54 1PY 1.12023 55 1PZ 1.16844 56 18 H 1S 0.82838 57 19 H 1S 0.82838 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.973935 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.973928 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.167712 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.143384 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.143386 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.167712 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 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 H 0.848219 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.852368 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.852368 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.848220 0.000000 0.000000 11 S 0.000000 0.000000 0.000000 0.000000 4.186751 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.740569 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 6.740573 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.523703 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.828369 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.828371 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.523678 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.828378 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 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 S 0.000000 12 O 0.000000 13 O 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 C 0.000000 18 H 0.000000 19 H 0.828375 Mulliken charges: 1 1 C 0.026065 2 C 0.026072 3 C -0.167712 4 C -0.143384 5 C -0.143386 6 C -0.167712 7 H 0.151781 8 H 0.147632 9 H 0.147632 10 H 0.151780 11 S 1.813249 12 O -0.740569 13 O -0.740573 14 C -0.523703 15 H 0.171631 16 H 0.171629 17 C -0.523678 18 H 0.171622 19 H 0.171625 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.026065 2 C 0.026072 3 C -0.015930 4 C 0.004248 5 C 0.004246 6 C -0.015933 11 S 1.813249 12 O -0.740569 13 O -0.740573 14 C -0.180443 17 C -0.180431 APT charges: 1 1 C 0.026065 2 C 0.026072 3 C -0.167712 4 C -0.143384 5 C -0.143386 6 C -0.167712 7 H 0.151781 8 H 0.147632 9 H 0.147632 10 H 0.151780 11 S 1.813249 12 O -0.740569 13 O -0.740573 14 C -0.523703 15 H 0.171631 16 H 0.171629 17 C -0.523678 18 H 0.171622 19 H 0.171625 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.026065 2 C 0.026072 3 C -0.015930 4 C 0.004248 5 C 0.004246 6 C -0.015933 11 S 1.813249 12 O -0.740569 13 O -0.740573 14 C -0.180443 17 C -0.180431 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.0623 Y= -0.0002 Z= -0.0006 Tot= 3.0623 N-N= 3.312692543003D+02 E-N=-5.908437546029D+02 KE=-3.418162383165D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.193266 -0.905211 2 O -1.104812 -0.857273 3 O -1.103960 -1.109863 4 O -0.999281 -1.005183 5 O -0.988098 -1.003737 6 O -0.888153 -0.903330 7 O -0.855992 -0.854686 8 O -0.780905 -0.777087 9 O -0.741537 -0.610694 10 O -0.732493 -0.731050 11 O -0.630202 -0.624514 12 O -0.584816 -0.491978 13 O -0.583364 -0.577425 14 O -0.579379 -0.546866 15 O -0.556845 -0.418001 16 O -0.552696 -0.401928 17 O -0.544777 -0.563235 18 O -0.539082 -0.398354 19 O -0.523798 -0.498183 20 O -0.523100 -0.510591 21 O -0.470139 -0.465574 22 O -0.460603 -0.444369 23 O -0.458797 -0.265316 24 O -0.453251 -0.265995 25 O -0.450313 -0.440044 26 O -0.400255 -0.308438 27 O -0.358661 -0.394021 28 O -0.348379 -0.392237 29 O -0.333869 -0.325627 30 V -0.067277 -0.255801 31 V 0.004761 -0.286696 32 V 0.005036 -0.284044 33 V 0.018485 -0.139952 34 V 0.062384 -0.084769 35 V 0.089109 -0.242465 36 V 0.099745 -0.050387 37 V 0.134603 -0.201082 38 V 0.148482 -0.200144 39 V 0.161609 -0.235112 40 V 0.175438 -0.172819 41 V 0.176617 -0.209249 42 V 0.178389 -0.184486 43 V 0.184381 -0.199363 44 V 0.201926 -0.246460 45 V 0.202158 -0.249539 46 V 0.203525 -0.246897 47 V 0.210697 -0.248771 48 V 0.218513 -0.267203 49 V 0.219423 -0.250759 50 V 0.221059 -0.232334 51 V 0.222571 -0.221840 52 V 0.228311 -0.206516 53 V 0.261772 -0.119000 54 V 0.267918 -0.104705 55 V 0.268511 -0.103910 56 V 0.287528 -0.056082 57 V 0.310478 -0.020949 Total kinetic energy from orbitals=-3.418162383165D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 119.202 0.009 114.716 -0.008 0.002 42.248 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 -0.000238710 0.000028671 -0.000000459 2 6 -0.000239090 -0.000028416 -0.000000266 3 6 0.000168131 0.000055418 0.000000649 4 6 -0.000024237 0.000148405 -0.000000082 5 6 -0.000024199 -0.000147879 0.000000104 6 6 0.000167508 -0.000055576 0.000000584 7 1 -0.000028679 -0.000010091 -0.000000027 8 1 0.000050263 -0.000031400 -0.000000028 9 1 0.000050496 0.000031213 -0.000000060 10 1 -0.000028699 0.000009957 0.000000001 11 16 0.113286245 0.000002469 -0.000025996 12 8 -0.000062475 -0.000000040 -0.000162919 13 8 -0.000062531 -0.000000080 0.000162437 14 6 -0.056483951 0.051442297 0.000014541 15 1 -0.000011653 -0.000072294 0.000039771 16 1 -0.000011001 -0.000073442 -0.000040027 17 6 -0.056485009 -0.051444816 0.000012153 18 1 -0.000010849 0.000073337 -0.000040304 19 1 -0.000011559 0.000072269 0.000039929 ------------------------------------------------------------------- Cartesian Forces: Max 0.113286245 RMS 0.020735582 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.072082195 RMS 0.010005622 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 --- -0.01911 -0.00191 0.00378 0.00442 0.01090 Eigenvalues --- 0.01188 0.01201 0.01318 0.01813 0.02278 Eigenvalues --- 0.02373 0.02673 0.02761 0.02951 0.03114 Eigenvalues --- 0.03445 0.03534 0.03953 0.04821 0.05127 Eigenvalues --- 0.05599 0.05672 0.05695 0.06643 0.08826 Eigenvalues --- 0.10911 0.11221 0.11270 0.11774 0.13665 Eigenvalues --- 0.15098 0.15419 0.16513 0.23150 0.25649 Eigenvalues --- 0.25722 0.26214 0.26507 0.27080 0.27183 Eigenvalues --- 0.27787 0.28134 0.39386 0.39856 0.47125 Eigenvalues --- 0.49610 0.51286 0.52619 0.53455 0.54121 Eigenvalues --- 0.68307 Eigenvectors required to have negative eigenvalues: R16 R15 A24 A35 A28 1 0.62891 0.62829 -0.17337 -0.10578 -0.10577 A34 A29 D24 D21 D13 1 -0.10576 -0.10574 0.09884 0.09883 -0.09874 RFO step: Lambda0=8.700193017D-02 Lambda=-2.14864431D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.365 Iteration 1 RMS(Cart)= 0.04473154 RMS(Int)= 0.00229792 Iteration 2 RMS(Cart)= 0.00198229 RMS(Int)= 0.00124906 Iteration 3 RMS(Cart)= 0.00000323 RMS(Int)= 0.00124906 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00124906 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67572 -0.00725 0.00000 -0.00261 -0.00319 2.67254 R2 2.66560 -0.00026 0.00000 0.00620 0.00612 2.67172 R3 2.76650 -0.00372 0.00000 -0.01634 -0.01659 2.74991 R4 2.66560 -0.00026 0.00000 0.00620 0.00612 2.67172 R5 2.76648 -0.00372 0.00000 -0.01638 -0.01662 2.74986 R6 2.63161 0.00046 0.00000 -0.00323 -0.00315 2.62845 R7 2.05998 -0.00001 0.00000 0.00070 0.00070 2.06068 R8 2.64286 0.00100 0.00000 0.00219 0.00235 2.64522 R9 2.05688 0.00003 0.00000 -0.00009 -0.00009 2.05679 R10 2.63161 0.00046 0.00000 -0.00323 -0.00315 2.62845 R11 2.05688 0.00003 0.00000 -0.00009 -0.00009 2.05679 R12 2.05998 -0.00001 0.00000 0.00070 0.00070 2.06068 R13 2.68942 -0.00012 0.00000 -0.00293 -0.00293 2.68650 R14 2.68942 -0.00012 0.00000 -0.00220 -0.00220 2.68722 R15 4.34599 -0.07208 0.00000 0.15566 0.15593 4.50193 R16 4.34637 -0.07208 0.00000 0.15657 0.15684 4.50321 R17 2.04376 0.00001 0.00000 -0.00773 -0.00773 2.03603 R18 2.04376 0.00001 0.00000 -0.00737 -0.00737 2.03639 R19 2.04375 0.00001 0.00000 -0.00740 -0.00740 2.03634 R20 2.04375 0.00001 0.00000 -0.00776 -0.00776 2.03598 A1 2.07398 0.00173 0.00000 -0.00274 -0.00253 2.07144 A2 2.18075 -0.00790 0.00000 0.01824 0.01709 2.19784 A3 2.02846 0.00617 0.00000 -0.01550 -0.01458 2.01389 A4 2.07398 0.00173 0.00000 -0.00274 -0.00253 2.07145 A5 2.18074 -0.00790 0.00000 0.01822 0.01707 2.19781 A6 2.02847 0.00617 0.00000 -0.01548 -0.01456 2.01391 A7 2.12093 -0.00153 0.00000 0.00459 0.00436 2.12529 A8 2.07728 0.00074 0.00000 -0.00374 -0.00363 2.07366 A9 2.08497 0.00080 0.00000 -0.00084 -0.00073 2.08424 A10 2.08827 -0.00019 0.00000 -0.00185 -0.00183 2.08644 A11 2.09661 0.00015 0.00000 0.00183 0.00182 2.09843 A12 2.09830 0.00004 0.00000 0.00002 0.00001 2.09831 A13 2.08827 -0.00019 0.00000 -0.00184 -0.00183 2.08644 A14 2.09830 0.00004 0.00000 0.00002 0.00001 2.09831 A15 2.09661 0.00015 0.00000 0.00182 0.00182 2.09843 A16 2.12094 -0.00153 0.00000 0.00459 0.00436 2.12529 A17 2.07729 0.00074 0.00000 -0.00374 -0.00363 2.07366 A18 2.08496 0.00080 0.00000 -0.00085 -0.00074 2.08423 A19 2.18427 0.00253 0.00000 0.03355 0.03366 2.21793 A20 1.91868 -0.00342 0.00000 0.00198 0.00133 1.92001 A21 1.91868 -0.00342 0.00000 0.00200 0.00135 1.92003 A22 1.91867 -0.00343 0.00000 -0.01022 -0.01040 1.90827 A23 1.91867 -0.00343 0.00000 -0.01021 -0.01039 1.90828 A24 1.47502 0.01543 0.00000 -0.04620 -0.04633 1.42869 A25 1.79418 0.00018 0.00000 0.00497 0.00505 1.79923 A26 2.03820 -0.00002 0.00000 0.03150 0.02859 2.06679 A27 2.03820 -0.00002 0.00000 0.02580 0.02392 2.06212 A28 1.77264 -0.00004 0.00000 -0.08861 -0.08777 1.68487 A29 1.77266 -0.00004 0.00000 -0.07304 -0.07326 1.69939 A30 1.98702 -0.00003 0.00000 0.04766 0.04051 2.02753 A31 1.79409 0.00018 0.00000 0.00476 0.00484 1.79893 A32 2.03823 -0.00002 0.00000 0.02588 0.02399 2.06222 A33 2.03824 -0.00002 0.00000 0.03158 0.02865 2.06689 A34 1.77262 -0.00004 0.00000 -0.07311 -0.07333 1.69929 A35 1.77260 -0.00004 0.00000 -0.08869 -0.08785 1.68476 A36 1.98706 -0.00003 0.00000 0.04772 0.04055 2.02761 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -3.14159 0.00000 0.00000 0.00634 0.00603 -3.13556 D3 3.14159 0.00000 0.00000 -0.00634 -0.00603 3.13555 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.00000 0.00000 0.00000 -0.00354 -0.00343 -0.00343 D6 3.14159 0.00000 0.00000 -0.00105 -0.00093 3.14066 D7 -3.14159 0.00000 0.00000 0.00225 0.00198 -3.13961 D8 0.00001 0.00000 0.00000 0.00474 0.00447 0.00448 D9 -0.00012 0.00000 0.00000 -0.04576 -0.04658 -0.04670 D10 1.92286 0.00005 0.00000 -0.13544 -0.13710 1.78576 D11 -1.92311 -0.00005 0.00000 0.02770 0.02835 -1.89476 D12 3.14147 0.00000 0.00000 -0.05195 -0.05244 3.08903 D13 -1.21874 0.00005 0.00000 -0.14163 -0.14295 -1.36170 D14 1.21848 -0.00005 0.00000 0.02151 0.02249 1.24097 D15 0.00001 0.00000 0.00000 0.00355 0.00343 0.00344 D16 -3.14159 0.00000 0.00000 0.00105 0.00094 -3.14065 D17 3.14159 0.00000 0.00000 -0.00224 -0.00197 3.13962 D18 0.00000 0.00000 0.00000 -0.00474 -0.00447 -0.00447 D19 0.00012 0.00000 0.00000 0.04576 0.04657 0.04668 D20 1.92302 0.00005 0.00000 -0.02788 -0.02854 1.89448 D21 -1.92277 -0.00005 0.00000 0.13563 0.13729 -1.78548 D22 -3.14147 0.00000 0.00000 0.05194 0.05242 -3.08905 D23 -1.21856 0.00005 0.00000 -0.02169 -0.02269 -1.24125 D24 1.21883 -0.00005 0.00000 0.14182 0.14315 1.36198 D25 0.00000 0.00000 0.00000 -0.00357 -0.00346 -0.00346 D26 3.14159 0.00000 0.00000 -0.00360 -0.00357 3.13802 D27 3.14159 0.00000 0.00000 -0.00107 -0.00095 3.14064 D28 0.00000 0.00000 0.00000 -0.00110 -0.00106 -0.00106 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 3.14159 0.00000 0.00000 -0.00003 -0.00011 3.14148 D31 3.14159 0.00000 0.00000 0.00003 0.00011 -3.14149 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 0.00001 0.00000 0.00000 0.00357 0.00346 0.00347 D34 -3.14159 0.00000 0.00000 0.00107 0.00095 -3.14064 D35 -3.14159 0.00000 0.00000 0.00360 0.00357 -3.13802 D36 0.00000 0.00000 0.00000 0.00110 0.00106 0.00106 D37 -1.90640 -0.00168 0.00000 0.06468 0.06438 -1.84202 D38 2.26134 -0.00171 0.00000 0.06292 0.06401 2.32535 D39 0.20904 -0.00165 0.00000 0.06629 0.06480 0.27384 D40 1.90665 0.00168 0.00000 0.02336 0.02337 1.93002 D41 -0.20879 0.00165 0.00000 0.02159 0.02300 -0.18579 D42 -2.26110 0.00171 0.00000 0.02496 0.02379 -2.23730 D43 0.00013 0.00000 0.00000 0.05067 0.04992 0.05005 D44 -2.11531 -0.00003 0.00000 0.04890 0.04954 -2.06577 D45 2.11557 0.00003 0.00000 0.05227 0.05033 2.16590 D46 1.90640 0.00168 0.00000 -0.06470 -0.06440 1.84200 D47 -0.20903 0.00165 0.00000 -0.06630 -0.06481 -0.27384 D48 -2.26135 0.00171 0.00000 -0.06295 -0.06404 -2.32539 D49 -1.90665 -0.00168 0.00000 -0.02334 -0.02336 -1.93001 D50 2.26110 -0.00171 0.00000 -0.02493 -0.02376 2.23734 D51 0.20878 -0.00165 0.00000 -0.02159 -0.02299 0.18579 D52 -0.00013 0.00000 0.00000 -0.05067 -0.04991 -0.05004 D53 -2.11556 -0.00003 0.00000 -0.05226 -0.05032 -2.16589 D54 2.11530 0.00003 0.00000 -0.04891 -0.04955 2.06575 Item Value Threshold Converged? Maximum Force 0.072082 0.000450 NO RMS Force 0.010006 0.000300 NO Maximum Displacement 0.164594 0.001800 NO RMS Displacement 0.045048 0.001200 NO Predicted change in Energy= 2.378511D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.807797 -0.707005 -0.021005 2 6 0 0.807918 0.707240 -0.020971 3 6 0 2.048019 1.385763 0.003982 4 6 0 3.257856 0.699807 0.024230 5 6 0 3.257738 -0.699981 0.024193 6 6 0 2.047785 -1.385734 0.003912 7 1 0 2.050498 2.476224 0.004952 8 1 0 4.198220 1.247619 0.039892 9 1 0 4.198009 -1.247953 0.039827 10 1 0 2.050090 -2.476195 0.004828 11 16 0 -2.168626 -0.000178 0.045469 12 8 0 -2.753329 -0.000284 1.341294 13 8 0 -2.850118 -0.000210 -1.202608 14 6 0 -0.370523 -1.560742 -0.037598 15 1 0 -0.654120 -2.025232 -0.967466 16 1 0 -0.617440 -2.103968 0.859719 17 6 0 -0.370259 1.561126 -0.037529 18 1 0 -0.617331 2.104172 0.859827 19 1 0 -0.654013 2.025526 -0.967366 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.414245 0.000000 3 C 2.432787 1.413813 0.000000 4 C 2.825589 2.450366 1.390918 0.000000 5 C 2.450368 2.825584 2.411256 1.399788 0.000000 6 C 1.413813 2.432782 2.771497 2.411258 1.390918 7 H 3.417298 2.161939 1.090464 2.147963 3.397952 8 H 3.913980 3.433637 2.154933 1.088407 2.162846 9 H 3.433637 3.913974 3.400030 2.162845 1.088406 10 H 2.161943 3.417297 3.861959 3.397950 2.147958 11 S 3.059921 3.060175 4.438767 5.471484 5.471343 12 O 3.877748 3.877994 5.173246 6.193475 6.193323 13 O 3.908464 3.908706 5.231494 6.269171 6.269021 14 C 1.455191 2.555923 3.812213 4.275399 3.729477 15 H 2.184196 3.240341 4.458717 4.869584 4.247623 16 H 2.181394 3.272637 4.473833 4.855627 4.205506 17 C 2.555877 1.455162 2.424984 3.729464 4.275369 18 H 3.272548 2.181413 2.890100 4.205656 4.855690 19 H 3.240249 2.184213 2.941733 4.247766 4.869638 6 7 8 9 10 6 C 0.000000 7 H 3.861959 0.000000 8 H 3.400032 2.474551 0.000000 9 H 2.154933 4.299130 2.495573 0.000000 10 H 1.090464 4.952420 4.299126 2.474542 0.000000 11 S 4.438425 4.892363 6.487971 6.487759 4.891818 12 O 5.172887 5.567375 7.181570 7.181337 5.566787 13 O 5.231140 5.622008 7.264982 7.264751 5.621428 14 C 2.424988 4.707468 5.363424 4.579881 2.588286 15 H 2.941568 5.340755 5.938984 5.016169 2.908861 16 H 2.889929 5.369049 5.924174 4.959186 2.825793 17 C 3.812170 2.588296 4.579878 5.363393 4.707425 18 H 4.473800 2.826048 4.959387 5.924243 5.368978 19 H 4.458676 2.909109 5.016361 5.939043 5.340677 11 12 13 14 15 11 S 0.000000 12 O 1.421633 0.000000 13 O 1.422016 2.545743 0.000000 14 C 2.382317 3.164513 3.152920 0.000000 15 H 2.724080 3.719875 2.996401 1.077419 0.000000 16 H 2.737721 3.036351 3.696464 1.077609 1.829248 17 C 2.382999 3.165150 3.153551 3.121868 3.715821 18 H 2.738245 3.036945 3.696945 3.781254 4.515787 19 H 2.724585 3.720342 2.996969 3.715664 4.050758 16 17 18 19 16 H 0.000000 17 C 3.781411 0.000000 18 H 4.208140 1.077586 0.000000 19 H 4.515784 1.077396 1.829253 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 0.815363 -0.707011 -0.032004 2 6 0 0.815568 0.707234 -0.031993 3 6 0 2.055561 1.385685 -0.000526 4 6 0 3.265234 0.699657 0.026099 5 6 0 3.265033 -0.700131 0.026085 6 6 0 2.055163 -1.385813 -0.000552 7 1 0 2.058099 2.476146 0.000440 8 1 0 4.205535 1.247414 0.046700 9 1 0 4.205176 -1.248159 0.046675 10 1 0 2.057399 -2.476274 0.000393 11 16 0 -2.161326 -0.000007 0.018796 12 8 0 -2.752840 -0.000057 1.311526 13 8 0 -2.836242 -0.000020 -1.232850 14 6 0 -0.362903 -1.560679 -0.054784 15 1 0 -0.641631 -2.025167 -0.986123 16 1 0 -0.614570 -2.103876 0.841231 17 6 0 -0.362456 1.561189 -0.054764 18 1 0 -0.614214 2.104265 0.841271 19 1 0 -0.641286 2.025591 -0.986089 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3359509 0.5768273 0.5147435 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 330.0587700552 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\llt15\Desktop\comlab3\Q3\Cheletropic\che_q3_llt15_pm6_TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000008 -0.001822 0.000018 Ang= 0.21 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.392272018877E-01 A.U. after 17 cycles NFock= 16 Conv=0.47D-08 -V/T= 1.0011 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 0.002014271 -0.002554170 -0.000209292 2 6 0.002016780 0.002551389 -0.000208961 3 6 0.000299096 0.000025082 0.000457807 4 6 -0.000160137 -0.000149899 0.000001829 5 6 -0.000160107 0.000150314 0.000002023 6 6 0.000298614 -0.000025154 0.000457669 7 1 -0.000033098 -0.000054150 -0.000014583 8 1 0.000041874 -0.000025246 -0.000034454 9 1 0.000042054 0.000025115 -0.000034492 10 1 -0.000033191 0.000054055 -0.000014606 11 16 0.104855815 0.000010673 -0.004574267 12 8 -0.001274886 -0.000000781 -0.000414380 13 8 -0.001350070 -0.000000756 0.000617358 14 6 -0.056878069 0.048005662 0.002469519 15 1 0.001576427 -0.001775000 -0.000289852 16 1 0.002020352 -0.002452292 -0.000194220 17 6 -0.056867537 -0.048010998 0.002466583 18 1 0.002018255 0.002452008 -0.000192023 19 1 0.001573559 0.001774149 -0.000291660 ------------------------------------------------------------------- Cartesian Forces: Max 0.104855815 RMS 0.019719134 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.063621798 RMS 0.008833695 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 --- -0.02484 -0.00166 0.00378 0.00442 0.01088 Eigenvalues --- 0.01186 0.01201 0.01317 0.01813 0.02278 Eigenvalues --- 0.02372 0.02673 0.02761 0.02951 0.03112 Eigenvalues --- 0.03471 0.03533 0.03950 0.04819 0.05123 Eigenvalues --- 0.05574 0.05651 0.05667 0.06646 0.08823 Eigenvalues --- 0.10911 0.11219 0.11269 0.11705 0.13642 Eigenvalues --- 0.15097 0.15418 0.16513 0.23142 0.25649 Eigenvalues --- 0.25722 0.26214 0.26506 0.27075 0.27182 Eigenvalues --- 0.27786 0.28134 0.39381 0.39825 0.47107 Eigenvalues --- 0.49610 0.51285 0.52614 0.53453 0.54121 Eigenvalues --- 0.68303 Eigenvectors required to have negative eigenvalues: R16 R15 A24 D24 D13 1 -0.62767 -0.62678 0.17059 -0.12403 0.12385 D21 D10 A35 A28 A34 1 -0.12155 0.12137 0.11333 0.11328 0.10463 RFO step: Lambda0=7.529413188D-02 Lambda=-1.64831619D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.412 Iteration 1 RMS(Cart)= 0.05255151 RMS(Int)= 0.00268671 Iteration 2 RMS(Cart)= 0.00232675 RMS(Int)= 0.00122663 Iteration 3 RMS(Cart)= 0.00000528 RMS(Int)= 0.00122662 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00122662 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67254 -0.00403 0.00000 0.00081 0.00016 2.67270 R2 2.67172 -0.00030 0.00000 0.00500 0.00491 2.67663 R3 2.74991 -0.00157 0.00000 -0.01611 -0.01638 2.73353 R4 2.67172 -0.00030 0.00000 0.00500 0.00491 2.67663 R5 2.74986 -0.00157 0.00000 -0.01618 -0.01646 2.73340 R6 2.62845 0.00033 0.00000 -0.00267 -0.00258 2.62588 R7 2.06068 -0.00005 0.00000 0.00062 0.00062 2.06130 R8 2.64522 0.00071 0.00000 0.00158 0.00177 2.64699 R9 2.05679 0.00002 0.00000 0.00002 0.00002 2.05681 R10 2.62845 0.00033 0.00000 -0.00267 -0.00257 2.62588 R11 2.05679 0.00002 0.00000 0.00002 0.00002 2.05681 R12 2.06068 -0.00005 0.00000 0.00062 0.00062 2.06130 R13 2.68650 0.00015 0.00000 -0.00296 -0.00296 2.68354 R14 2.68722 0.00011 0.00000 -0.00181 -0.00181 2.68542 R15 4.50193 -0.06362 0.00000 0.16184 0.16214 4.66407 R16 4.50321 -0.06362 0.00000 0.16364 0.16393 4.66715 R17 2.03603 0.00060 0.00000 -0.00633 -0.00633 2.02969 R18 2.03639 0.00061 0.00000 -0.00517 -0.00517 2.03122 R19 2.03634 0.00061 0.00000 -0.00522 -0.00522 2.03112 R20 2.03598 0.00060 0.00000 -0.00639 -0.00639 2.02960 A1 2.07144 0.00125 0.00000 -0.00279 -0.00255 2.06890 A2 2.19784 -0.00682 0.00000 0.01346 0.01209 2.20993 A3 2.01389 0.00558 0.00000 -0.01074 -0.00966 2.00422 A4 2.07145 0.00125 0.00000 -0.00277 -0.00253 2.06892 A5 2.19781 -0.00682 0.00000 0.01341 0.01203 2.20984 A6 2.01391 0.00558 0.00000 -0.01070 -0.00962 2.00429 A7 2.12529 -0.00135 0.00000 0.00415 0.00387 2.12916 A8 2.07366 0.00064 0.00000 -0.00334 -0.00321 2.07045 A9 2.08424 0.00071 0.00000 -0.00082 -0.00069 2.08355 A10 2.08644 0.00011 0.00000 -0.00139 -0.00138 2.08506 A11 2.09843 -0.00001 0.00000 0.00137 0.00136 2.09979 A12 2.09831 -0.00010 0.00000 0.00003 0.00002 2.09834 A13 2.08644 0.00011 0.00000 -0.00139 -0.00138 2.08507 A14 2.09831 -0.00010 0.00000 0.00003 0.00002 2.09833 A15 2.09843 -0.00001 0.00000 0.00136 0.00136 2.09979 A16 2.12529 -0.00135 0.00000 0.00415 0.00388 2.12917 A17 2.07366 0.00064 0.00000 -0.00333 -0.00320 2.07046 A18 2.08423 0.00071 0.00000 -0.00083 -0.00070 2.08353 A19 2.21793 0.00113 0.00000 0.02937 0.02951 2.24744 A20 1.92001 -0.00241 0.00000 0.01019 0.00964 1.92965 A21 1.92003 -0.00241 0.00000 0.01024 0.00969 1.92973 A22 1.90827 -0.00270 0.00000 -0.01575 -0.01611 1.89216 A23 1.90828 -0.00270 0.00000 -0.01571 -0.01608 1.89221 A24 1.42869 0.01384 0.00000 -0.05042 -0.05040 1.37829 A25 1.79923 -0.00011 0.00000 0.00927 0.00902 1.80825 A26 2.06679 -0.00039 0.00000 0.03050 0.02757 2.09436 A27 2.06212 -0.00085 0.00000 0.01638 0.01478 2.07690 A28 1.68487 0.00136 0.00000 -0.09439 -0.09318 1.59169 A29 1.69939 0.00193 0.00000 -0.06186 -0.06188 1.63751 A30 2.02753 -0.00040 0.00000 0.02949 0.02263 2.05015 A31 1.79893 -0.00011 0.00000 0.00885 0.00860 1.80753 A32 2.06222 -0.00085 0.00000 0.01651 0.01488 2.07709 A33 2.06689 -0.00039 0.00000 0.03063 0.02765 2.09454 A34 1.69929 0.00193 0.00000 -0.06199 -0.06199 1.63730 A35 1.68476 0.00135 0.00000 -0.09459 -0.09338 1.59137 A36 2.02761 -0.00040 0.00000 0.02956 0.02265 2.05026 D1 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 D2 -3.13556 0.00013 0.00000 0.01339 0.01308 -3.12248 D3 3.13555 -0.00013 0.00000 -0.01341 -0.01311 3.12244 D4 0.00000 0.00000 0.00000 -0.00001 -0.00002 -0.00002 D5 -0.00343 -0.00007 0.00000 -0.00739 -0.00725 -0.01069 D6 3.14066 -0.00004 0.00000 -0.00201 -0.00189 3.13877 D7 -3.13961 0.00008 0.00000 0.00455 0.00426 -3.13536 D8 0.00448 0.00012 0.00000 0.00992 0.00963 0.01410 D9 -0.04670 0.00011 0.00000 -0.05653 -0.05731 -0.10400 D10 1.78576 0.00153 0.00000 -0.15232 -0.15367 1.63209 D11 -1.89476 -0.00180 0.00000 0.00552 0.00576 -1.88900 D12 3.08903 -0.00002 0.00000 -0.06952 -0.06997 3.01907 D13 -1.36170 0.00139 0.00000 -0.16531 -0.16633 -1.52803 D14 1.24097 -0.00193 0.00000 -0.00747 -0.00690 1.23407 D15 0.00344 0.00007 0.00000 0.00740 0.00727 0.01071 D16 -3.14065 0.00004 0.00000 0.00202 0.00189 -3.13876 D17 3.13962 -0.00008 0.00000 -0.00454 -0.00424 3.13538 D18 -0.00447 -0.00012 0.00000 -0.00991 -0.00961 -0.01409 D19 0.04668 -0.00011 0.00000 0.05650 0.05726 0.10394 D20 1.89448 0.00180 0.00000 -0.00592 -0.00617 1.88831 D21 -1.78548 -0.00152 0.00000 0.15275 0.15411 -1.63137 D22 -3.08905 0.00002 0.00000 0.06949 0.06991 -3.01913 D23 -1.24125 0.00193 0.00000 0.00707 0.00648 -1.23477 D24 1.36198 -0.00139 0.00000 0.16574 0.16676 1.52874 D25 -0.00346 -0.00007 0.00000 -0.00746 -0.00733 -0.01079 D26 3.13802 -0.00006 0.00000 -0.00789 -0.00785 3.13017 D27 3.14064 -0.00003 0.00000 -0.00204 -0.00191 3.13873 D28 -0.00106 -0.00002 0.00000 -0.00248 -0.00243 -0.00349 D29 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 D30 3.14148 0.00001 0.00000 -0.00044 -0.00052 3.14096 D31 -3.14149 -0.00001 0.00000 0.00043 0.00052 -3.14097 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 0.00347 0.00007 0.00000 0.00746 0.00733 0.01079 D34 -3.14064 0.00003 0.00000 0.00205 0.00192 -3.13872 D35 -3.13802 0.00006 0.00000 0.00789 0.00785 -3.13017 D36 0.00106 0.00002 0.00000 0.00248 0.00244 0.00350 D37 -1.84202 -0.00174 0.00000 0.06534 0.06510 -1.77692 D38 2.32535 -0.00176 0.00000 0.06259 0.06377 2.38912 D39 0.27384 -0.00200 0.00000 0.06387 0.06228 0.33612 D40 1.93002 0.00213 0.00000 0.02667 0.02681 1.95683 D41 -0.18579 0.00211 0.00000 0.02392 0.02547 -0.16032 D42 -2.23730 0.00187 0.00000 0.02519 0.02398 -2.21332 D43 0.05005 0.00043 0.00000 0.05900 0.05810 0.10815 D44 -2.06577 0.00040 0.00000 0.05625 0.05677 -2.00900 D45 2.16590 0.00016 0.00000 0.05752 0.05528 2.22118 D46 1.84200 0.00174 0.00000 -0.06540 -0.06517 1.77684 D47 -0.27384 0.00200 0.00000 -0.06392 -0.06233 -0.33617 D48 -2.32539 0.00176 0.00000 -0.06267 -0.06385 -2.38924 D49 -1.93001 -0.00213 0.00000 -0.02662 -0.02676 -1.95677 D50 2.23734 -0.00187 0.00000 -0.02514 -0.02393 2.21341 D51 0.18579 -0.00211 0.00000 -0.02389 -0.02545 0.16034 D52 -0.05004 -0.00043 0.00000 -0.05899 -0.05810 -0.10814 D53 -2.16589 -0.00016 0.00000 -0.05751 -0.05526 -2.22115 D54 2.06575 -0.00040 0.00000 -0.05626 -0.05678 2.00897 Item Value Threshold Converged? Maximum Force 0.063622 0.000450 NO RMS Force 0.008834 0.000300 NO Maximum Displacement 0.174486 0.001800 NO RMS Displacement 0.052857 0.001200 NO Predicted change in Energy= 2.258520D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.823139 -0.706869 -0.052745 2 6 0 0.823395 0.707460 -0.052718 3 6 0 2.066304 1.383964 0.008449 4 6 0 3.275100 0.700237 0.055290 5 6 0 3.274854 -0.700488 0.055251 6 6 0 2.065821 -1.383795 0.008379 7 1 0 2.068038 2.474750 0.011259 8 1 0 4.214957 1.247989 0.091138 9 1 0 4.214520 -1.248570 0.091069 10 1 0 2.067200 -2.474581 0.011140 11 16 0 -2.232995 -0.000523 0.104648 12 8 0 -2.748399 -0.000785 1.427882 13 8 0 -2.942452 -0.000672 -1.126646 14 6 0 -0.337492 -1.569506 -0.087607 15 1 0 -0.706532 -1.935472 -1.027553 16 1 0 -0.607053 -2.116365 0.797627 17 6 0 -0.336948 1.570373 -0.087573 18 1 0 -0.606901 2.116836 0.797723 19 1 0 -0.706383 1.936013 -1.027433 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.414330 0.000000 3 C 2.433267 1.416412 0.000000 4 C 2.829086 2.454093 1.389555 0.000000 5 C 2.454100 2.829068 2.409922 1.400725 0.000000 6 C 1.416412 2.433250 2.767759 2.409926 1.389556 7 H 3.417100 2.162531 1.090791 2.146586 3.397127 8 H 3.917474 3.437377 2.154538 1.088416 2.163711 9 H 3.437380 3.917455 3.398807 2.163709 1.088415 10 H 2.162539 3.417092 3.858546 3.397123 2.146574 11 S 3.140646 3.141262 4.517747 5.552712 5.552368 12 O 3.930229 3.930839 5.207080 6.217554 6.217176 13 O 3.978901 3.979494 5.319144 6.367589 6.367222 14 C 1.446521 2.556062 3.809258 4.268837 3.718151 15 H 2.190801 3.205631 4.447536 4.896213 4.306865 16 H 2.180656 3.277691 4.474589 4.853393 4.198218 17 C 2.555944 1.446454 2.412382 3.718122 4.268761 18 H 3.277442 2.180674 2.882028 4.198558 4.853515 19 H 3.205352 2.190806 3.010914 4.307161 4.896283 6 7 8 9 10 6 C 0.000000 7 H 3.858546 0.000000 8 H 3.398811 2.473981 0.000000 9 H 2.154537 4.298472 2.496559 0.000000 10 H 1.090791 4.949331 4.298464 2.473959 0.000000 11 S 4.516916 4.963324 6.567728 6.567211 4.961995 12 O 5.206191 5.597603 7.199628 7.199046 5.596144 13 O 5.318281 5.703293 7.366862 7.366296 5.701877 14 C 2.412388 4.706629 5.356773 4.566808 2.571275 15 H 3.010556 5.312949 5.967156 5.093123 3.010500 16 H 2.881637 5.371482 5.921975 4.949733 2.810430 17 C 3.809149 2.571307 4.566804 5.356697 4.706520 18 H 4.474475 2.811037 4.950199 5.922112 5.371280 19 H 4.447375 3.011067 5.093541 5.967235 5.312696 11 12 13 14 15 11 S 0.000000 12 O 1.420066 0.000000 13 O 1.421061 2.561888 0.000000 14 C 2.468117 3.251163 3.213512 0.000000 15 H 2.712194 3.733818 2.958481 1.074067 0.000000 16 H 2.756935 3.075428 3.692299 1.074875 1.836818 17 C 2.469749 3.252728 3.215044 3.139879 3.648439 18 H 2.758215 3.076920 3.693486 3.800725 4.445533 19 H 2.713361 3.734915 2.959831 3.648016 3.871485 16 17 18 19 16 H 0.000000 17 C 3.801128 0.000000 18 H 4.233201 1.074824 0.000000 19 H 4.445501 1.074016 1.836788 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 0.839814 -0.706889 -0.075592 2 6 0 0.840320 0.707440 -0.075527 3 6 0 2.082511 1.383722 0.000804 4 6 0 3.290525 0.699780 0.062361 5 6 0 3.290031 -0.700945 0.062285 6 6 0 2.081539 -1.384036 0.000660 7 1 0 2.084403 2.474508 0.003662 8 1 0 4.229972 1.247365 0.109677 9 1 0 4.229094 -1.249194 0.109542 10 1 0 2.082691 -2.474823 0.003411 11 16 0 -2.217887 -0.000005 0.044550 12 8 0 -2.749384 -0.000205 1.361402 13 8 0 -2.912280 0.000000 -1.195301 14 6 0 -0.320458 -1.569319 -0.124621 15 1 0 -0.678077 -1.935199 -1.069005 16 1 0 -0.600888 -2.116150 0.757247 17 6 0 -0.319359 1.570560 -0.124504 18 1 0 -0.599988 2.117051 0.757449 19 1 0 -0.677244 1.936286 -1.068789 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3224988 0.5617741 0.5034024 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 328.7926399699 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\llt15\Desktop\comlab3\Q3\Cheletropic\che_q3_llt15_pm6_TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000022 -0.001705 0.000035 Ang= -0.20 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.608330274411E-01 A.U. after 20 cycles NFock= 19 Conv=0.31D-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 0.001922805 -0.005774153 -0.001183716 2 6 0.001936006 0.005763083 -0.001181574 3 6 0.001636675 -0.000023375 0.001951349 4 6 -0.000793712 0.000590012 0.000011215 5 6 -0.000794031 -0.000589146 0.000011543 6 6 0.001635928 0.000023147 0.001950724 7 1 -0.000021652 -0.000085394 -0.000069484 8 1 0.000046109 -0.000016179 -0.000154073 9 1 0.000046359 0.000016041 -0.000154182 10 1 -0.000022024 0.000085305 -0.000069715 11 16 0.088472611 0.000022456 -0.008152537 12 8 -0.001702183 -0.000003929 -0.000538080 13 8 -0.001906998 -0.000003302 0.001150820 14 6 -0.050597397 0.042604101 0.004848256 15 1 0.001725533 -0.001856465 -0.001168047 16 1 0.003636724 -0.004758969 -0.000464445 17 6 -0.050566306 -0.042610521 0.004842362 18 1 0.003631476 0.004762919 -0.000454658 19 1 0.001714078 0.001854370 -0.001175756 ------------------------------------------------------------------- Cartesian Forces: Max 0.088472611 RMS 0.017206842 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.052060369 RMS 0.007274435 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 --- -0.03707 -0.00146 0.00376 0.00442 0.01064 Eigenvalues --- 0.01177 0.01200 0.01317 0.01812 0.02278 Eigenvalues --- 0.02363 0.02672 0.02761 0.02950 0.03108 Eigenvalues --- 0.03504 0.03531 0.03942 0.04813 0.05112 Eigenvalues --- 0.05501 0.05530 0.05647 0.06639 0.08814 Eigenvalues --- 0.10911 0.11209 0.11267 0.11507 0.13562 Eigenvalues --- 0.15096 0.15414 0.16507 0.23096 0.25649 Eigenvalues --- 0.25721 0.26213 0.26502 0.27052 0.27179 Eigenvalues --- 0.27786 0.28134 0.39297 0.39726 0.47057 Eigenvalues --- 0.49610 0.51283 0.52595 0.53452 0.54120 Eigenvalues --- 0.68287 Eigenvectors required to have negative eigenvalues: R16 R15 A24 D24 D13 1 0.61727 0.61598 -0.17046 0.16304 -0.16271 D21 D10 A35 A28 A29 1 0.15387 -0.15355 -0.12930 -0.12916 -0.09244 RFO step: Lambda0=5.427172646D-02 Lambda=-2.16925664D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.514 Iteration 1 RMS(Cart)= 0.06546472 RMS(Int)= 0.00366045 Iteration 2 RMS(Cart)= 0.00348815 RMS(Int)= 0.00096506 Iteration 3 RMS(Cart)= 0.00001653 RMS(Int)= 0.00096491 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00096491 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67270 -0.00074 0.00000 0.00650 0.00574 2.67844 R2 2.67663 0.00051 0.00000 0.00764 0.00754 2.68417 R3 2.73353 -0.00123 0.00000 -0.02151 -0.02184 2.71169 R4 2.67663 0.00051 0.00000 0.00763 0.00753 2.68416 R5 2.73340 -0.00121 0.00000 -0.02158 -0.02191 2.71149 R6 2.62588 -0.00037 0.00000 -0.00613 -0.00603 2.61985 R7 2.06130 -0.00009 0.00000 0.00038 0.00038 2.06167 R8 2.64699 0.00115 0.00000 0.00509 0.00530 2.65229 R9 2.05681 0.00003 0.00000 0.00023 0.00023 2.05704 R10 2.62588 -0.00037 0.00000 -0.00613 -0.00603 2.61985 R11 2.05681 0.00003 0.00000 0.00023 0.00023 2.05704 R12 2.06130 -0.00009 0.00000 0.00038 0.00038 2.06168 R13 2.68354 0.00012 0.00000 -0.00402 -0.00402 2.67952 R14 2.68542 -0.00005 0.00000 -0.00209 -0.00209 2.68333 R15 4.66407 -0.05206 0.00000 0.15570 0.15604 4.82011 R16 4.66715 -0.05205 0.00000 0.15816 0.15850 4.82565 R17 2.02969 0.00106 0.00000 -0.00283 -0.00283 2.02686 R18 2.03122 0.00113 0.00000 -0.00007 -0.00007 2.03115 R19 2.03112 0.00113 0.00000 -0.00010 -0.00010 2.03102 R20 2.02960 0.00107 0.00000 -0.00286 -0.00286 2.02674 A1 2.06890 0.00065 0.00000 -0.00334 -0.00309 2.06581 A2 2.20993 -0.00567 0.00000 0.00187 0.00010 2.21002 A3 2.00422 0.00501 0.00000 0.00103 0.00224 2.00646 A4 2.06892 0.00065 0.00000 -0.00329 -0.00304 2.06588 A5 2.20984 -0.00567 0.00000 0.00177 -0.00002 2.20982 A6 2.00429 0.00502 0.00000 0.00109 0.00230 2.00659 A7 2.12916 -0.00109 0.00000 0.00334 0.00299 2.13215 A8 2.07045 0.00052 0.00000 -0.00453 -0.00439 2.06606 A9 2.08355 0.00057 0.00000 0.00111 0.00125 2.08479 A10 2.08506 0.00044 0.00000 -0.00019 -0.00020 2.08486 A11 2.09979 -0.00019 0.00000 0.00219 0.00220 2.10199 A12 2.09834 -0.00026 0.00000 -0.00200 -0.00200 2.09634 A13 2.08507 0.00044 0.00000 -0.00018 -0.00019 2.08487 A14 2.09833 -0.00026 0.00000 -0.00201 -0.00200 2.09633 A15 2.09979 -0.00019 0.00000 0.00219 0.00219 2.10198 A16 2.12917 -0.00109 0.00000 0.00336 0.00300 2.13218 A17 2.07046 0.00052 0.00000 -0.00453 -0.00439 2.06607 A18 2.08353 0.00057 0.00000 0.00109 0.00123 2.08476 A19 2.24744 0.00006 0.00000 0.02309 0.02339 2.27083 A20 1.92965 -0.00125 0.00000 0.02928 0.02915 1.95880 A21 1.92973 -0.00125 0.00000 0.02945 0.02931 1.95904 A22 1.89216 -0.00197 0.00000 -0.02969 -0.03076 1.86140 A23 1.89221 -0.00196 0.00000 -0.02961 -0.03069 1.86152 A24 1.37829 0.01087 0.00000 -0.05854 -0.05846 1.31983 A25 1.80825 0.00018 0.00000 0.02045 0.01984 1.82809 A26 2.09436 -0.00025 0.00000 0.03580 0.03369 2.12805 A27 2.07690 -0.00140 0.00000 0.00186 0.00109 2.07799 A28 1.59169 0.00154 0.00000 -0.11008 -0.10865 1.48304 A29 1.63751 0.00322 0.00000 -0.02901 -0.02870 1.60881 A30 2.05015 -0.00016 0.00000 0.00573 0.00089 2.05105 A31 1.80753 0.00018 0.00000 0.01986 0.01925 1.82677 A32 2.07709 -0.00139 0.00000 0.00201 0.00121 2.07830 A33 2.09454 -0.00024 0.00000 0.03590 0.03372 2.12826 A34 1.63730 0.00322 0.00000 -0.02905 -0.02873 1.60858 A35 1.59137 0.00154 0.00000 -0.11044 -0.10902 1.48236 A36 2.05026 -0.00016 0.00000 0.00570 0.00082 2.05107 D1 -0.00001 0.00000 0.00000 -0.00002 -0.00002 -0.00004 D2 -3.12248 0.00031 0.00000 0.02909 0.02875 -3.09373 D3 3.12244 -0.00031 0.00000 -0.02913 -0.02880 3.09364 D4 -0.00002 0.00000 0.00000 -0.00002 -0.00004 -0.00006 D5 -0.01069 -0.00022 0.00000 -0.01642 -0.01633 -0.02702 D6 3.13877 -0.00007 0.00000 -0.00379 -0.00372 3.13505 D7 -3.13536 0.00016 0.00000 0.00931 0.00917 -3.12619 D8 0.01410 0.00032 0.00000 0.02194 0.02177 0.03587 D9 -0.10400 -0.00009 0.00000 -0.07080 -0.07121 -0.17521 D10 1.63209 0.00180 0.00000 -0.17833 -0.17929 1.45280 D11 -1.88900 -0.00355 0.00000 -0.04932 -0.04937 -1.93837 D12 3.01907 -0.00043 0.00000 -0.09902 -0.09920 2.91987 D13 -1.52803 0.00146 0.00000 -0.20655 -0.20727 -1.73530 D14 1.23407 -0.00389 0.00000 -0.07754 -0.07735 1.15672 D15 0.01071 0.00022 0.00000 0.01644 0.01636 0.02706 D16 -3.13876 0.00007 0.00000 0.00380 0.00374 -3.13503 D17 3.13538 -0.00016 0.00000 -0.00929 -0.00913 3.12625 D18 -0.01409 -0.00032 0.00000 -0.02193 -0.02175 -0.03584 D19 0.10394 0.00009 0.00000 0.07070 0.07108 0.17502 D20 1.88831 0.00355 0.00000 0.04886 0.04889 1.93720 D21 -1.63137 -0.00179 0.00000 0.17902 0.17999 -1.45138 D22 -3.01913 0.00043 0.00000 0.09892 0.09905 -2.92008 D23 -1.23477 0.00389 0.00000 0.07707 0.07686 -1.15790 D24 1.52874 -0.00145 0.00000 0.20724 0.20797 1.73670 D25 -0.01079 -0.00023 0.00000 -0.01659 -0.01653 -0.02733 D26 3.13017 -0.00022 0.00000 -0.01830 -0.01829 3.11187 D27 3.13873 -0.00007 0.00000 -0.00384 -0.00376 3.13498 D28 -0.00349 -0.00006 0.00000 -0.00555 -0.00552 -0.00901 D29 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 D30 3.14096 0.00001 0.00000 -0.00171 -0.00175 3.13921 D31 -3.14097 -0.00001 0.00000 0.00170 0.00175 -3.13922 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 0.01079 0.00023 0.00000 0.01659 0.01653 0.02733 D34 -3.13872 0.00007 0.00000 0.00385 0.00377 -3.13495 D35 -3.13017 0.00022 0.00000 0.01830 0.01829 -3.11189 D36 0.00350 0.00006 0.00000 0.00555 0.00552 0.00902 D37 -1.77692 -0.00133 0.00000 0.06112 0.06107 -1.71585 D38 2.38912 -0.00156 0.00000 0.05285 0.05375 2.44286 D39 0.33612 -0.00172 0.00000 0.05829 0.05708 0.39320 D40 1.95683 0.00232 0.00000 0.02567 0.02624 1.98307 D41 -0.16032 0.00209 0.00000 0.01740 0.01891 -0.14141 D42 -2.21332 0.00193 0.00000 0.02285 0.02225 -2.19107 D43 0.10815 0.00103 0.00000 0.07086 0.06980 0.17794 D44 -2.00900 0.00081 0.00000 0.06258 0.06247 -1.94653 D45 2.22118 0.00064 0.00000 0.06803 0.06581 2.28699 D46 1.77684 0.00133 0.00000 -0.06131 -0.06126 1.71557 D47 -0.33617 0.00172 0.00000 -0.05850 -0.05729 -0.39346 D48 -2.38924 0.00155 0.00000 -0.05304 -0.05393 -2.44317 D49 -1.95677 -0.00232 0.00000 -0.02556 -0.02613 -1.98290 D50 2.21341 -0.00193 0.00000 -0.02276 -0.02215 2.19126 D51 0.16034 -0.00209 0.00000 -0.01730 -0.01880 0.14154 D52 -0.10814 -0.00103 0.00000 -0.07084 -0.06978 -0.17792 D53 -2.22115 -0.00064 0.00000 -0.06804 -0.06580 -2.28695 D54 2.00897 -0.00080 0.00000 -0.06258 -0.06245 1.94652 Item Value Threshold Converged? Maximum Force 0.052060 0.000450 NO RMS Force 0.007274 0.000300 NO Maximum Displacement 0.225675 0.001800 NO RMS Displacement 0.065996 0.001200 NO Predicted change in Energy= 1.512641D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.841628 -0.708133 -0.102341 2 6 0 0.842093 0.709234 -0.102334 3 6 0 2.086685 1.383664 0.014558 4 6 0 3.290917 0.701586 0.095795 5 6 0 3.290481 -0.701942 0.095761 6 6 0 2.085834 -1.383288 0.014504 7 1 0 2.086660 2.474636 0.020858 8 1 0 4.230742 1.247392 0.156949 9 1 0 4.229972 -1.248328 0.156888 10 1 0 2.085187 -2.474262 0.020779 11 16 0 -2.296136 -0.001006 0.184576 12 8 0 -2.756054 -0.001604 1.525854 13 8 0 -3.026708 -0.001321 -1.033019 14 6 0 -0.309091 -1.563819 -0.154964 15 1 0 -0.786497 -1.816051 -1.081713 16 1 0 -0.566698 -2.146155 0.710945 17 6 0 -0.308149 1.565381 -0.155021 18 1 0 -0.566414 2.147104 0.711019 19 1 0 -0.786282 1.816908 -1.081511 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.417367 0.000000 3 C 2.437098 1.420397 0.000000 4 C 2.832946 2.456837 1.386364 0.000000 5 C 2.456861 2.832890 2.409455 1.403529 0.000000 6 C 1.420400 2.437046 2.766952 2.409468 1.386366 7 H 3.419840 2.163508 1.090991 2.144657 3.397859 8 H 3.921403 3.440899 2.153098 1.088538 2.165119 9 H 3.440914 3.921348 3.397252 2.165115 1.088539 10 H 2.163518 3.419808 3.857931 3.397855 2.144638 11 S 3.229228 3.230363 4.599493 5.631757 5.631119 12 O 4.011672 4.012848 5.258811 6.253431 6.252697 13 O 4.041010 4.042114 5.400221 6.456058 6.455377 14 C 1.434964 2.548483 3.802122 4.260868 3.709800 15 H 2.199418 3.160467 4.437922 4.934605 4.387417 16 H 2.170881 3.286239 4.470461 4.834174 4.164377 17 C 2.548259 1.434859 2.407697 3.709760 4.260726 18 H 3.285805 2.170923 2.847250 4.164976 4.834382 19 H 3.159856 2.199394 3.105318 4.387886 4.934630 6 7 8 9 10 6 C 0.000000 7 H 3.857930 0.000000 8 H 3.397263 2.474215 0.000000 9 H 2.153095 4.297994 2.495720 0.000000 10 H 1.090992 4.948898 4.297982 2.474175 0.000000 11 S 4.597966 5.036320 6.645254 6.644296 5.033867 12 O 5.257100 5.643461 7.228361 7.227236 5.640647 13 O 5.398632 5.778197 7.459617 7.458573 5.775586 14 C 2.407691 4.698900 5.348858 4.560689 2.567559 15 H 3.104716 5.280217 6.007633 5.198211 3.145679 16 H 2.846564 5.372918 5.902416 4.911326 2.759797 17 C 3.801913 2.567643 4.560699 5.348718 4.698688 18 H 4.470260 2.760870 4.912146 5.902655 5.372564 19 H 4.437516 3.146684 5.198910 6.007671 5.279632 11 12 13 14 15 11 S 0.000000 12 O 1.417939 0.000000 13 O 1.419955 2.573147 0.000000 14 C 2.550691 3.354592 3.255430 0.000000 15 H 2.678971 3.737750 2.883428 1.072568 0.000000 16 H 2.805296 3.171191 3.700455 1.074837 1.836001 17 C 2.553623 3.357532 3.258220 3.129200 3.538595 18 H 2.807750 3.174181 3.702762 3.819305 4.355332 19 H 2.680941 3.739698 2.885796 3.537727 3.632958 16 17 18 19 16 H 0.000000 17 C 3.819980 0.000000 18 H 4.293260 1.074769 0.000000 19 H 4.355110 1.072502 1.835902 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 0.869036 -0.708162 -0.137412 2 6 0 0.869993 0.709205 -0.137185 3 6 0 2.111966 1.383182 0.006979 4 6 0 3.313899 0.700672 0.114413 5 6 0 3.312978 -0.702856 0.114161 6 6 0 2.110157 -1.383769 0.006497 7 1 0 2.112182 2.474154 0.013438 8 1 0 4.252353 1.246140 0.196172 9 1 0 4.250719 -1.249579 0.195724 10 1 0 2.108996 -2.474743 0.012594 11 16 0 -2.274004 0.000022 0.080969 12 8 0 -2.763123 -0.000603 1.411875 13 8 0 -2.977791 0.000134 -1.152301 14 6 0 -0.280554 -1.563438 -0.215296 15 1 0 -0.737680 -1.815373 -1.152294 16 1 0 -0.557226 -2.145806 0.644690 17 6 0 -0.278526 1.565761 -0.214870 18 1 0 -0.555454 2.147453 0.645405 19 1 0 -0.736210 1.817585 -1.151550 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3101023 0.5463024 0.4924375 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 327.5617959111 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\llt15\Desktop\comlab3\Q3\Cheletropic\che_q3_llt15_pm6_TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000068 -0.001066 0.000050 Ang= -0.12 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.738862624459E-01 A.U. after 20 cycles NFock= 19 Conv=0.77D-08 -V/T= 1.0022 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 -0.006058501 -0.011235646 -0.004680932 2 6 -0.006042366 0.011222824 -0.004671779 3 6 0.007773013 0.000188196 0.006311939 4 6 -0.003649593 0.005894580 -0.000057767 5 6 -0.003652508 -0.005890595 -0.000057089 6 6 0.007768334 -0.000192124 0.006310714 7 1 -0.000039771 -0.000049491 -0.000230347 8 1 0.000112305 0.000000565 -0.000452994 9 1 0.000112641 -0.000000831 -0.000453451 10 1 -0.000040071 0.000049459 -0.000230950 11 16 0.061193420 0.000034246 -0.008680631 12 8 -0.001161018 -0.000007988 -0.000330048 13 8 -0.001714087 -0.000004775 0.001354716 14 6 -0.032338162 0.033935732 0.006232864 15 1 -0.000331186 0.001632286 -0.001277747 16 1 0.005361991 -0.007533160 -0.002020247 17 6 -0.032306349 -0.033951731 0.006224287 18 1 0.005364957 0.007549466 -0.002005187 19 1 -0.000353050 -0.001641012 -0.001285352 ------------------------------------------------------------------- Cartesian Forces: Max 0.061193420 RMS 0.012671412 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.035453484 RMS 0.005280929 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 --- -0.05541 -0.00118 0.00373 0.00442 0.00994 Eigenvalues --- 0.01166 0.01200 0.01316 0.01810 0.02277 Eigenvalues --- 0.02341 0.02671 0.02761 0.02949 0.03102 Eigenvalues --- 0.03527 0.03543 0.03931 0.04802 0.05088 Eigenvalues --- 0.05379 0.05426 0.05621 0.06635 0.08780 Eigenvalues --- 0.10911 0.11152 0.11260 0.11307 0.13388 Eigenvalues --- 0.15093 0.15407 0.16482 0.22914 0.25649 Eigenvalues --- 0.25720 0.26210 0.26487 0.27018 0.27172 Eigenvalues --- 0.27785 0.28134 0.38776 0.39538 0.46985 Eigenvalues --- 0.49610 0.51282 0.52556 0.53425 0.54115 Eigenvalues --- 0.68248 Eigenvectors required to have negative eigenvalues: R16 R15 D24 D13 D21 1 0.58825 0.58723 0.20795 -0.20756 0.18973 D10 A24 A35 A28 D12 1 -0.18933 -0.16496 -0.14676 -0.14655 -0.06705 RFO step: Lambda0=2.163869314D-02 Lambda=-3.14709464D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.765 Iteration 1 RMS(Cart)= 0.09296473 RMS(Int)= 0.01490854 Iteration 2 RMS(Cart)= 0.01626433 RMS(Int)= 0.00105867 Iteration 3 RMS(Cart)= 0.00031339 RMS(Int)= 0.00100956 Iteration 4 RMS(Cart)= 0.00000019 RMS(Int)= 0.00100956 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67844 0.00408 0.00000 0.01190 0.01119 2.68962 R2 2.68417 0.00457 0.00000 0.03943 0.03932 2.72349 R3 2.71169 -0.00629 0.00000 -0.05027 -0.05054 2.66115 R4 2.68416 0.00458 0.00000 0.03943 0.03932 2.72348 R5 2.71149 -0.00627 0.00000 -0.05021 -0.05048 2.66101 R6 2.61985 -0.00350 0.00000 -0.03625 -0.03614 2.58371 R7 2.06167 -0.00005 0.00000 0.00004 0.00004 2.06171 R8 2.65229 0.00510 0.00000 0.03771 0.03795 2.69024 R9 2.05704 0.00007 0.00000 0.00085 0.00085 2.05789 R10 2.61985 -0.00349 0.00000 -0.03625 -0.03613 2.58372 R11 2.05704 0.00007 0.00000 0.00085 0.00085 2.05789 R12 2.06168 -0.00005 0.00000 0.00004 0.00004 2.06172 R13 2.67952 0.00006 0.00000 -0.00452 -0.00452 2.67500 R14 2.68333 -0.00028 0.00000 -0.00121 -0.00121 2.68212 R15 4.82011 -0.03545 0.00000 0.03449 0.03477 4.85488 R16 4.82565 -0.03544 0.00000 0.03518 0.03546 4.86110 R17 2.02686 0.00087 0.00000 0.00507 0.00507 2.03193 R18 2.03115 0.00117 0.00000 0.00982 0.00982 2.04096 R19 2.03102 0.00118 0.00000 0.00990 0.00990 2.04092 R20 2.02674 0.00088 0.00000 0.00519 0.00519 2.03192 A1 2.06581 -0.00036 0.00000 -0.00634 -0.00615 2.05966 A2 2.21002 -0.00364 0.00000 -0.01700 -0.01984 2.19018 A3 2.00646 0.00397 0.00000 0.02124 0.02263 2.02909 A4 2.06588 -0.00036 0.00000 -0.00628 -0.00609 2.05979 A5 2.20982 -0.00364 0.00000 -0.01706 -0.01991 2.18991 A6 2.00659 0.00397 0.00000 0.02124 0.02264 2.02923 A7 2.13215 -0.00075 0.00000 0.00173 0.00120 2.13335 A8 2.06606 0.00031 0.00000 -0.01573 -0.01561 2.05045 A9 2.08479 0.00044 0.00000 0.01355 0.01367 2.09847 A10 2.08486 0.00110 0.00000 0.00383 0.00372 2.08858 A11 2.10199 -0.00051 0.00000 0.01124 0.01129 2.11327 A12 2.09634 -0.00059 0.00000 -0.01507 -0.01503 2.08131 A13 2.08487 0.00111 0.00000 0.00384 0.00374 2.08861 A14 2.09633 -0.00059 0.00000 -0.01508 -0.01503 2.08130 A15 2.10198 -0.00051 0.00000 0.01123 0.01128 2.11326 A16 2.13218 -0.00075 0.00000 0.00175 0.00122 2.13340 A17 2.06607 0.00031 0.00000 -0.01575 -0.01563 2.05044 A18 2.08476 0.00044 0.00000 0.01354 0.01367 2.09843 A19 2.27083 -0.00046 0.00000 0.01047 0.01129 2.28213 A20 1.95880 0.00008 0.00000 0.06207 0.06274 2.02154 A21 1.95904 0.00009 0.00000 0.06238 0.06305 2.02209 A22 1.86140 -0.00151 0.00000 -0.05983 -0.06159 1.79981 A23 1.86152 -0.00151 0.00000 -0.05977 -0.06154 1.79998 A24 1.31983 0.00636 0.00000 -0.04327 -0.04588 1.27395 A25 1.82809 0.00023 0.00000 0.01975 0.01811 1.84620 A26 2.12805 0.00022 0.00000 0.04154 0.04011 2.16815 A27 2.07799 -0.00165 0.00000 -0.01950 -0.02098 2.05702 A28 1.48304 0.00011 0.00000 -0.12863 -0.12689 1.35615 A29 1.60881 0.00444 0.00000 0.06808 0.06926 1.67807 A30 2.05105 0.00031 0.00000 -0.01215 -0.00999 2.04106 A31 1.82677 0.00022 0.00000 0.01955 0.01791 1.84469 A32 2.07830 -0.00164 0.00000 -0.01942 -0.02090 2.05740 A33 2.12826 0.00023 0.00000 0.04149 0.04001 2.16827 A34 1.60858 0.00444 0.00000 0.06857 0.06976 1.67834 A35 1.48236 0.00010 0.00000 -0.12909 -0.12735 1.35500 A36 2.05107 0.00031 0.00000 -0.01224 -0.01004 2.04103 D1 -0.00004 0.00000 0.00000 0.00003 0.00002 -0.00001 D2 -3.09373 0.00071 0.00000 0.05567 0.05510 -3.03864 D3 3.09364 -0.00071 0.00000 -0.05565 -0.05509 3.03855 D4 -0.00006 0.00000 0.00000 0.00000 -0.00001 -0.00007 D5 -0.02702 -0.00052 0.00000 -0.03171 -0.03186 -0.05887 D6 3.13505 -0.00008 0.00000 -0.00590 -0.00627 3.12879 D7 -3.12619 0.00030 0.00000 0.01852 0.01924 -3.10695 D8 0.03587 0.00075 0.00000 0.04434 0.04483 0.08071 D9 -0.17521 -0.00089 0.00000 -0.11071 -0.10998 -0.28519 D10 1.45280 -0.00054 0.00000 -0.24202 -0.24273 1.21007 D11 -1.93837 -0.00575 0.00000 -0.19755 -0.19641 -2.13478 D12 2.91987 -0.00167 0.00000 -0.16536 -0.16489 2.75499 D13 -1.73530 -0.00132 0.00000 -0.29668 -0.29764 -2.03294 D14 1.15672 -0.00654 0.00000 -0.25220 -0.25132 0.90539 D15 0.02706 0.00052 0.00000 0.03167 0.03183 0.05889 D16 -3.13503 0.00008 0.00000 0.00588 0.00625 -3.12877 D17 3.12625 -0.00030 0.00000 -0.01855 -0.01925 3.10700 D18 -0.03584 -0.00075 0.00000 -0.04434 -0.04483 -0.08067 D19 0.17502 0.00088 0.00000 0.11050 0.10976 0.28478 D20 1.93720 0.00576 0.00000 0.19785 0.19672 2.13392 D21 -1.45138 0.00055 0.00000 0.24257 0.24328 -1.20809 D22 -2.92008 0.00167 0.00000 0.16513 0.16463 -2.75545 D23 -1.15790 0.00654 0.00000 0.25248 0.25159 -0.90631 D24 1.73670 0.00133 0.00000 0.29720 0.29816 2.03487 D25 -0.02733 -0.00055 0.00000 -0.03218 -0.03250 -0.05983 D26 3.11187 -0.00060 0.00000 -0.03649 -0.03668 3.07519 D27 3.13498 -0.00010 0.00000 -0.00578 -0.00590 3.12908 D28 -0.00901 -0.00015 0.00000 -0.01010 -0.01009 -0.01909 D29 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D30 3.13921 -0.00006 0.00000 -0.00427 -0.00408 3.13513 D31 -3.13922 0.00006 0.00000 0.00427 0.00408 -3.13514 D32 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 D33 0.02733 0.00055 0.00000 0.03218 0.03250 0.05983 D34 -3.13495 0.00010 0.00000 0.00576 0.00589 -3.12907 D35 -3.11189 0.00060 0.00000 0.03650 0.03670 -3.07519 D36 0.00902 0.00015 0.00000 0.01009 0.01009 0.01911 D37 -1.71585 -0.00045 0.00000 0.06702 0.06705 -1.64880 D38 2.44286 -0.00072 0.00000 0.05562 0.05431 2.49718 D39 0.39320 -0.00068 0.00000 0.07286 0.07427 0.46747 D40 1.98307 0.00209 0.00000 0.04910 0.05005 2.03311 D41 -0.14141 0.00181 0.00000 0.03770 0.03731 -0.10410 D42 -2.19107 0.00185 0.00000 0.05494 0.05727 -2.13380 D43 0.17794 0.00183 0.00000 0.11170 0.11087 0.28881 D44 -1.94653 0.00156 0.00000 0.10030 0.09813 -1.84840 D45 2.28699 0.00160 0.00000 0.11754 0.11809 2.40508 D46 1.71557 0.00044 0.00000 -0.06737 -0.06740 1.64817 D47 -0.39346 0.00068 0.00000 -0.07329 -0.07472 -0.46818 D48 -2.44317 0.00072 0.00000 -0.05594 -0.05461 -2.49778 D49 -1.98290 -0.00208 0.00000 -0.04898 -0.04993 -2.03283 D50 2.19126 -0.00185 0.00000 -0.05490 -0.05725 2.13401 D51 0.14154 -0.00181 0.00000 -0.03755 -0.03714 0.10440 D52 -0.17792 -0.00183 0.00000 -0.11166 -0.11082 -0.28875 D53 -2.28695 -0.00160 0.00000 -0.11757 -0.11814 -2.40509 D54 1.94652 -0.00155 0.00000 -0.10022 -0.09804 1.84848 Item Value Threshold Converged? Maximum Force 0.035453 0.000450 NO RMS Force 0.005281 0.000300 NO Maximum Displacement 0.364023 0.001800 NO RMS Displacement 0.104648 0.001200 NO Predicted change in Energy=-1.303905D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.844403 -0.711012 -0.183418 2 6 0 0.844967 0.712276 -0.183406 3 6 0 2.099578 1.388769 0.029605 4 6 0 3.280053 0.711608 0.161059 5 6 0 3.279532 -0.712003 0.161041 6 6 0 2.098574 -1.388333 0.029577 7 1 0 2.087918 2.479667 0.040147 8 1 0 4.225207 1.243368 0.260106 9 1 0 4.224304 -1.244449 0.260070 10 1 0 2.086188 -2.479226 0.040111 11 16 0 -2.286781 -0.001155 0.309249 12 8 0 -2.698275 -0.002238 1.663668 13 8 0 -3.046119 -0.001457 -0.889861 14 6 0 -0.300109 -1.528075 -0.258095 15 1 0 -0.919150 -1.623418 -1.132085 16 1 0 -0.467312 -2.236612 0.539706 17 6 0 -0.299049 1.529899 -0.258159 18 1 0 -0.466712 2.238072 0.539838 19 1 0 -0.919045 1.624313 -1.131570 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.423287 0.000000 3 C 2.455591 1.441204 0.000000 4 C 2.841637 2.459330 1.367241 0.000000 5 C 2.459370 2.841535 2.413050 1.423611 0.000000 6 C 1.441206 2.455494 2.777103 2.413076 1.367248 7 H 3.431726 2.172228 1.091011 2.135846 3.409005 8 H 3.930159 3.450331 2.143028 1.088988 2.174303 9 H 3.450358 3.930059 3.391373 2.174298 1.088991 10 H 2.172228 3.431657 3.868032 3.409012 2.135830 11 S 3.248220 3.249544 4.609799 5.614236 5.613476 12 O 4.057666 4.059159 5.255897 6.205467 6.204500 13 O 4.017300 4.018587 5.408914 6.452391 6.451599 14 C 1.408217 2.517130 3.788040 4.243752 3.695331 15 H 2.200584 3.076940 4.419900 4.975728 4.486845 16 H 2.137980 3.307703 4.471299 4.783108 4.062838 17 C 2.516893 1.408143 2.419946 3.695310 4.243594 18 H 3.307449 2.138138 2.750908 4.063473 4.783384 19 H 3.076116 2.200583 3.242823 4.487355 4.975668 6 7 8 9 10 6 C 0.000000 7 H 3.868029 0.000000 8 H 3.391395 2.478875 0.000000 9 H 2.143026 4.299017 2.487817 0.000000 10 H 1.091013 4.958893 4.299012 2.478830 0.000000 11 S 4.608017 5.036357 6.630026 6.628909 5.033500 12 O 5.253691 5.630569 7.173292 7.171839 5.626943 13 O 5.407094 5.777476 7.466204 7.465014 5.774492 14 C 2.419910 4.674785 5.331783 4.562812 2.586122 15 H 3.242126 5.220334 6.051534 5.341988 3.337439 16 H 2.750196 5.387211 5.848775 4.803524 2.613200 17 C 3.787805 2.586243 4.562849 5.331631 4.674548 18 H 4.471227 2.614229 4.804351 5.849090 5.387014 19 H 4.419313 3.338619 5.342772 6.051488 5.219511 11 12 13 14 15 11 S 0.000000 12 O 1.415548 0.000000 13 O 1.419316 2.577111 0.000000 14 C 2.569091 3.431115 3.204725 0.000000 15 H 2.565073 3.689139 2.685783 1.075249 0.000000 16 H 2.891512 3.351554 3.699976 1.080031 1.837131 17 C 2.572385 3.434697 3.207880 3.057974 3.330418 18 H 2.894817 3.355869 3.703089 3.853351 4.232154 19 H 2.566868 3.691162 2.688121 3.329203 3.247731 16 17 18 19 16 H 0.000000 17 C 3.853765 0.000000 18 H 4.474684 1.080008 0.000000 19 H 4.231308 1.075248 1.837093 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 0.871557 -0.710982 -0.237840 2 6 0 0.872718 0.712305 -0.237306 3 6 0 2.119036 1.388184 0.021437 4 6 0 3.293663 0.710467 0.195504 5 6 0 3.292544 -0.713144 0.194967 6 6 0 2.116865 -1.388918 0.020397 7 1 0 2.107459 2.479082 0.031931 8 1 0 4.234812 1.241784 0.329052 9 1 0 4.232865 -1.246032 0.328109 10 1 0 2.103645 -2.479809 0.030089 11 16 0 -2.275177 0.000065 0.140857 12 8 0 -2.735665 -0.001294 1.479411 13 8 0 -2.990396 0.000496 -1.085079 14 6 0 -0.269825 -1.527524 -0.354385 15 1 0 -0.856705 -1.622305 -1.250347 16 1 0 -0.466235 -2.236256 0.436557 17 6 0 -0.267477 1.530449 -0.353335 18 1 0 -0.463757 2.238426 0.438284 19 1 0 -0.855254 1.625425 -1.248687 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2858342 0.5457305 0.4953776 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 327.7523475920 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\llt15\Desktop\comlab3\Q3\Cheletropic\che_q3_llt15_pm6_TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000112 -0.001484 0.000021 Ang= -0.17 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.578565404214E-01 A.U. after 19 cycles NFock= 18 Conv=0.79D-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 -0.019007094 -0.022652833 -0.009060447 2 6 -0.019030459 0.022678617 -0.009054130 3 6 0.010689244 0.002212548 0.010738753 4 6 -0.003884793 0.010554227 -0.000233119 5 6 -0.003891944 -0.010550926 -0.000233437 6 6 0.010684224 -0.002220255 0.010743179 7 1 -0.000184989 0.000147556 -0.000260170 8 1 0.000311723 -0.000173086 -0.000355009 9 1 0.000311798 0.000172773 -0.000356097 10 1 -0.000183904 -0.000147365 -0.000260234 11 16 0.026274546 0.000043217 -0.003606915 12 8 0.000068812 -0.000008307 0.001045224 13 8 -0.001657482 0.000001701 -0.000088548 14 6 -0.002083174 0.020355472 0.005761221 15 1 -0.003120417 0.006392011 0.001767501 16 1 0.004954637 -0.009938135 -0.007049034 17 6 -0.002104530 -0.020411964 0.005766235 18 1 0.004977706 0.009946610 -0.007062619 19 1 -0.003123904 -0.006401861 0.001797646 ------------------------------------------------------------------- Cartesian Forces: Max 0.026274546 RMS 0.009085815 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015580726 RMS 0.004277861 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 --- -0.06631 0.00308 0.00369 0.00442 0.00987 Eigenvalues --- 0.01170 0.01200 0.01315 0.01807 0.02275 Eigenvalues --- 0.02324 0.02670 0.02760 0.02951 0.03090 Eigenvalues --- 0.03521 0.03577 0.03913 0.04779 0.05063 Eigenvalues --- 0.05305 0.05356 0.05579 0.06623 0.08748 Eigenvalues --- 0.10910 0.10954 0.11236 0.11248 0.12968 Eigenvalues --- 0.15077 0.15393 0.16376 0.22866 0.25648 Eigenvalues --- 0.25719 0.26203 0.26481 0.26999 0.27154 Eigenvalues --- 0.27783 0.28132 0.38486 0.39130 0.46899 Eigenvalues --- 0.49610 0.51280 0.52449 0.53389 0.54094 Eigenvalues --- 0.68187 Eigenvectors required to have negative eigenvalues: R16 R15 D24 D13 D21 1 -0.55666 -0.55612 -0.23598 0.23562 -0.21447 D10 A24 A35 A28 R3 1 0.21411 0.15240 0.14817 0.14792 0.08576 RFO step: Lambda0=1.734005987D-04 Lambda=-3.19186750D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.622 Iteration 1 RMS(Cart)= 0.06807844 RMS(Int)= 0.00339542 Iteration 2 RMS(Cart)= 0.00330998 RMS(Int)= 0.00039758 Iteration 3 RMS(Cart)= 0.00001332 RMS(Int)= 0.00039733 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00039733 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68962 0.01558 0.00000 0.03252 0.03190 2.72152 R2 2.72349 0.00874 0.00000 0.03239 0.03235 2.75583 R3 2.66115 -0.01543 0.00000 -0.04520 -0.04551 2.61563 R4 2.72348 0.00875 0.00000 0.03241 0.03237 2.75585 R5 2.66101 -0.01546 0.00000 -0.04519 -0.04549 2.61551 R6 2.58371 -0.00330 0.00000 -0.02446 -0.02441 2.55930 R7 2.06171 0.00015 0.00000 -0.00006 -0.00006 2.06165 R8 2.69024 0.01007 0.00000 0.03249 0.03257 2.72281 R9 2.05789 0.00015 0.00000 0.00042 0.00042 2.05831 R10 2.58372 -0.00330 0.00000 -0.02446 -0.02441 2.55931 R11 2.05789 0.00015 0.00000 0.00042 0.00042 2.05831 R12 2.06172 0.00015 0.00000 -0.00006 -0.00006 2.06166 R13 2.67500 0.00098 0.00000 0.00187 0.00187 2.67687 R14 2.68212 0.00096 0.00000 0.00453 0.00453 2.68665 R15 4.85488 -0.01403 0.00000 -0.15258 -0.15225 4.70262 R16 4.86110 -0.01406 0.00000 -0.15401 -0.15368 4.70742 R17 2.03193 -0.00021 0.00000 0.00728 0.00728 2.03921 R18 2.04096 0.00055 0.00000 0.00900 0.00900 2.04997 R19 2.04092 0.00053 0.00000 0.00901 0.00901 2.04993 R20 2.03192 -0.00022 0.00000 0.00729 0.00729 2.03922 A1 2.05966 -0.00156 0.00000 -0.00650 -0.00634 2.05332 A2 2.19018 -0.00002 0.00000 -0.00978 -0.01088 2.17930 A3 2.02909 0.00149 0.00000 0.01411 0.01475 2.04384 A4 2.05979 -0.00156 0.00000 -0.00655 -0.00639 2.05340 A5 2.18991 -0.00001 0.00000 -0.00965 -0.01074 2.17917 A6 2.02923 0.00148 0.00000 0.01403 0.01466 2.04389 A7 2.13335 -0.00057 0.00000 0.00079 0.00062 2.13397 A8 2.05045 0.00004 0.00000 -0.01102 -0.01094 2.03950 A9 2.09847 0.00052 0.00000 0.00993 0.01001 2.10848 A10 2.08858 0.00211 0.00000 0.00519 0.00515 2.09373 A11 2.11327 -0.00077 0.00000 0.00804 0.00806 2.12134 A12 2.08131 -0.00135 0.00000 -0.01323 -0.01321 2.06810 A13 2.08861 0.00211 0.00000 0.00519 0.00515 2.09376 A14 2.08130 -0.00135 0.00000 -0.01323 -0.01320 2.06810 A15 2.11326 -0.00077 0.00000 0.00804 0.00806 2.12132 A16 2.13340 -0.00058 0.00000 0.00077 0.00060 2.13400 A17 2.05044 0.00004 0.00000 -0.01101 -0.01094 2.03951 A18 2.09843 0.00052 0.00000 0.00994 0.01002 2.10845 A19 2.28213 0.00014 0.00000 -0.00490 -0.00445 2.27768 A20 2.02154 0.00082 0.00000 0.03240 0.03150 2.05304 A21 2.02209 0.00083 0.00000 0.03255 0.03165 2.05374 A22 1.79981 -0.00199 0.00000 -0.03882 -0.03875 1.76106 A23 1.79998 -0.00200 0.00000 -0.03890 -0.03883 1.76115 A24 1.27395 0.00366 0.00000 0.03081 0.03053 1.30447 A25 1.84620 -0.00250 0.00000 -0.02210 -0.02267 1.82353 A26 2.16815 0.00030 0.00000 0.00942 0.00872 2.17687 A27 2.05702 -0.00058 0.00000 -0.00775 -0.00841 2.04861 A28 1.35615 -0.00094 0.00000 -0.02910 -0.02892 1.32723 A29 1.67807 0.00594 0.00000 0.09961 0.10018 1.77824 A30 2.04106 -0.00016 0.00000 -0.01079 -0.01053 2.03053 A31 1.84469 -0.00249 0.00000 -0.02175 -0.02232 1.82237 A32 2.05740 -0.00058 0.00000 -0.00782 -0.00852 2.04889 A33 2.16827 0.00030 0.00000 0.00942 0.00872 2.17699 A34 1.67834 0.00596 0.00000 0.09997 0.10053 1.77887 A35 1.35500 -0.00096 0.00000 -0.02930 -0.02911 1.32590 A36 2.04103 -0.00015 0.00000 -0.01069 -0.01042 2.03061 D1 -0.00001 0.00000 0.00000 0.00008 0.00008 0.00006 D2 -3.03864 0.00098 0.00000 0.02545 0.02539 -3.01325 D3 3.03855 -0.00097 0.00000 -0.02528 -0.02521 3.01334 D4 -0.00007 0.00000 0.00000 0.00009 0.00010 0.00003 D5 -0.05887 -0.00044 0.00000 -0.01071 -0.01080 -0.06967 D6 3.12879 -0.00008 0.00000 -0.00365 -0.00378 3.12501 D7 -3.10695 0.00051 0.00000 0.01360 0.01392 -3.09304 D8 0.08071 0.00087 0.00000 0.02066 0.02093 0.10164 D9 -0.28519 -0.00210 0.00000 -0.05391 -0.05331 -0.33850 D10 1.21007 -0.00484 0.00000 -0.10217 -0.10215 1.10792 D11 -2.13478 -0.00749 0.00000 -0.15760 -0.15706 -2.29184 D12 2.75499 -0.00322 0.00000 -0.07993 -0.07958 2.67541 D13 -2.03294 -0.00596 0.00000 -0.12819 -0.12841 -2.16136 D14 0.90539 -0.00861 0.00000 -0.18362 -0.18332 0.72207 D15 0.05889 0.00044 0.00000 0.01060 0.01068 0.06958 D16 -3.12877 0.00008 0.00000 0.00359 0.00373 -3.12505 D17 3.10700 -0.00052 0.00000 -0.01372 -0.01404 3.09296 D18 -0.08067 -0.00088 0.00000 -0.02072 -0.02099 -0.10166 D19 0.28478 0.00209 0.00000 0.05380 0.05322 0.33800 D20 2.13392 0.00750 0.00000 0.15810 0.15755 2.29147 D21 -1.20809 0.00485 0.00000 0.10208 0.10207 -1.10603 D22 -2.75545 0.00321 0.00000 0.07984 0.07950 -2.67595 D23 -0.90631 0.00862 0.00000 0.18413 0.18383 -0.72248 D24 2.03487 0.00597 0.00000 0.12812 0.12835 2.16322 D25 -0.05983 -0.00057 0.00000 -0.01120 -0.01136 -0.07118 D26 3.07519 -0.00054 0.00000 -0.01032 -0.01038 3.06481 D27 3.12908 -0.00019 0.00000 -0.00347 -0.00358 3.12550 D28 -0.01909 -0.00016 0.00000 -0.00258 -0.00260 -0.02169 D29 0.00000 0.00000 0.00000 0.00002 0.00002 0.00002 D30 3.13513 0.00003 0.00000 0.00094 0.00102 3.13615 D31 -3.13514 -0.00003 0.00000 -0.00093 -0.00101 -3.13615 D32 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 D33 0.05983 0.00057 0.00000 0.01121 0.01137 0.07120 D34 -3.12907 0.00019 0.00000 0.00342 0.00353 -3.12554 D35 -3.07519 0.00054 0.00000 0.01036 0.01042 -3.06477 D36 0.01911 0.00016 0.00000 0.00256 0.00258 0.02168 D37 -1.64880 0.00025 0.00000 0.01586 0.01566 -1.63314 D38 2.49718 -0.00007 0.00000 0.01002 0.00920 2.50637 D39 0.46747 0.00123 0.00000 0.04035 0.04025 0.50772 D40 2.03311 0.00162 0.00000 0.03488 0.03514 2.06826 D41 -0.10410 0.00130 0.00000 0.02904 0.02868 -0.07542 D42 -2.13380 0.00261 0.00000 0.05937 0.05973 -2.07407 D43 0.28881 0.00253 0.00000 0.06007 0.06093 0.34974 D44 -1.84840 0.00221 0.00000 0.05423 0.05447 -1.79393 D45 2.40508 0.00352 0.00000 0.08456 0.08552 2.49060 D46 1.64817 -0.00026 0.00000 -0.01599 -0.01578 1.63239 D47 -0.46818 -0.00124 0.00000 -0.04049 -0.04040 -0.50857 D48 -2.49778 0.00007 0.00000 -0.01008 -0.00925 -2.50703 D49 -2.03283 -0.00162 0.00000 -0.03497 -0.03522 -2.06805 D50 2.13401 -0.00261 0.00000 -0.05947 -0.05984 2.07417 D51 0.10440 -0.00130 0.00000 -0.02906 -0.02870 0.07571 D52 -0.28875 -0.00253 0.00000 -0.06004 -0.06090 -0.34965 D53 -2.40509 -0.00351 0.00000 -0.08455 -0.08552 -2.49061 D54 1.84848 -0.00220 0.00000 -0.05414 -0.05437 1.79411 Item Value Threshold Converged? Maximum Force 0.015581 0.000450 NO RMS Force 0.004278 0.000300 NO Maximum Displacement 0.242956 0.001800 NO RMS Displacement 0.068503 0.001200 NO Predicted change in Energy=-1.875119D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.816898 -0.719600 -0.217840 2 6 0 0.817330 0.720567 -0.217799 3 6 0 2.083371 1.396976 0.039776 4 6 0 3.246167 0.720252 0.195144 5 6 0 3.245743 -0.720597 0.195159 6 6 0 2.082563 -1.396674 0.039787 7 1 0 2.065690 2.487737 0.052576 8 1 0 4.195838 1.239593 0.316740 9 1 0 4.195117 -1.240487 0.316754 10 1 0 2.064307 -2.487428 0.052581 11 16 0 -2.178531 -0.000853 0.366917 12 8 0 -2.569708 -0.002072 1.728374 13 8 0 -2.962564 -0.000907 -0.819068 14 6 0 -0.316046 -1.510483 -0.300096 15 1 0 -0.987426 -1.536710 -1.144504 16 1 0 -0.414325 -2.317416 0.418221 17 6 0 -0.315188 1.511955 -0.299981 18 1 0 -0.413496 2.318746 0.418463 19 1 0 -0.987568 1.537397 -1.143622 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.440167 0.000000 3 C 2.479963 1.458332 0.000000 4 C 2.853958 2.463690 1.354322 0.000000 5 C 2.463708 2.853888 2.420613 1.440849 0.000000 6 C 1.458324 2.479894 2.793650 2.420638 1.354330 7 H 3.452480 2.180458 1.090980 2.130224 3.421442 8 H 3.942264 3.459687 2.136351 1.089209 2.181698 9 H 3.459694 3.942198 3.390045 2.181696 1.089212 10 H 2.180452 3.452432 3.884472 3.421451 2.130214 11 S 3.135464 3.136483 4.497194 5.475111 5.474512 12 O 3.971359 3.972635 5.143914 6.057801 6.056938 13 O 3.893884 3.894824 5.305954 6.332222 6.331642 14 C 1.384133 2.503776 3.784975 4.232116 3.681785 15 H 2.186770 3.035001 4.408949 4.981149 4.514472 16 H 2.115064 3.339286 4.492039 4.761973 3.999460 17 C 2.503638 1.384069 2.425230 3.681738 4.231984 18 H 3.339206 2.115169 2.688384 3.999773 4.762090 19 H 3.034338 2.186783 3.294058 4.514923 4.981144 6 7 8 9 10 6 C 0.000000 7 H 3.884469 0.000000 8 H 3.390065 2.482977 0.000000 9 H 2.136350 4.301617 2.480080 0.000000 10 H 1.090982 4.975166 4.301615 2.482942 0.000000 11 S 4.495804 4.930041 6.494136 6.493274 4.927833 12 O 5.141971 5.522171 7.021899 7.020627 5.519001 13 O 5.304630 5.677716 7.353341 7.352486 5.675561 14 C 2.425242 4.667206 5.319822 4.561140 2.597092 15 H 3.293476 5.191406 6.058822 5.392752 3.413203 16 H 2.688015 5.419748 5.823763 4.734662 2.511218 17 C 3.784809 2.597120 4.561128 5.319695 4.667051 18 H 4.491998 2.511732 4.735069 5.823899 5.419657 19 H 4.408508 3.414151 5.393426 6.058843 5.190768 11 12 13 14 15 11 S 0.000000 12 O 1.416540 0.000000 13 O 1.421714 2.577557 0.000000 14 C 2.488522 3.386589 3.090664 0.000000 15 H 2.462110 3.621072 2.523048 1.079103 0.000000 16 H 2.912305 3.423886 3.659320 1.084795 1.838493 17 C 2.491061 3.389596 3.093024 3.022438 3.234113 18 H 2.915226 3.428019 3.661969 3.897283 4.199620 19 H 2.462993 3.622360 2.524346 3.232963 3.074108 16 17 18 19 16 H 0.000000 17 C 3.897400 0.000000 18 H 4.636162 1.084775 0.000000 19 H 4.198517 1.079107 1.838525 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 0.822849 -0.719521 -0.286762 2 6 0 0.823763 0.720645 -0.286153 3 6 0 2.078198 1.396515 0.024211 4 6 0 3.233282 0.719325 0.227638 5 6 0 3.232374 -0.721523 0.227085 6 6 0 2.076452 -1.397135 0.023122 7 1 0 2.060366 2.487278 0.036679 8 1 0 4.177237 1.238288 0.388898 9 1 0 4.175683 -1.241792 0.387935 10 1 0 2.057313 -2.487886 0.034727 11 16 0 -2.194103 0.000065 0.172946 12 8 0 -2.641672 -0.001518 1.516919 13 8 0 -2.928036 0.000722 -1.044680 14 6 0 -0.305950 -1.509975 -0.416458 15 1 0 -0.941569 -1.535656 -1.288118 16 1 0 -0.434345 -2.317137 0.296833 17 6 0 -0.304082 1.512462 -0.415153 18 1 0 -0.431970 2.319023 0.298879 19 1 0 -0.940716 1.538451 -1.286068 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2554258 0.5695742 0.5164157 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 329.7216758401 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\llt15\Desktop\comlab3\Q3\Cheletropic\che_q3_llt15_pm6_TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.000016 -0.002409 -0.000026 Ang= -0.28 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.406314010465E-01 A.U. after 18 cycles NFock= 17 Conv=0.79D-08 -V/T= 1.0012 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 -0.002166180 -0.007106373 -0.005248574 2 6 -0.002193856 0.007128328 -0.005248646 3 6 -0.001326376 0.001782200 0.007241163 4 6 0.002214822 0.000300809 0.000426118 5 6 0.002215121 -0.000302829 0.000423789 6 6 -0.001331255 -0.001781461 0.007242724 7 1 -0.000211707 0.000107452 -0.000194031 8 1 0.000291774 -0.000313364 -0.000034410 9 1 0.000291629 0.000313282 -0.000034538 10 1 -0.000211735 -0.000107299 -0.000192159 11 16 0.021628883 0.000032961 -0.000766108 12 8 0.000071085 -0.000005616 0.000824728 13 8 -0.003494707 0.000006864 -0.000062284 14 6 -0.007885567 0.008447443 0.004503106 15 1 -0.002000151 0.004032382 0.001654756 16 1 0.001999909 -0.007868510 -0.008356056 17 6 -0.007905488 -0.008501769 0.004505167 18 1 0.002009389 0.007866942 -0.008371806 19 1 -0.001995590 -0.004031443 0.001687065 ------------------------------------------------------------------- Cartesian Forces: Max 0.021628883 RMS 0.004955276 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009339612 RMS 0.002643641 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 --- -0.06589 0.00367 0.00400 0.00441 0.01130 Eigenvalues --- 0.01200 0.01315 0.01407 0.01806 0.02275 Eigenvalues --- 0.02395 0.02671 0.02757 0.02960 0.03081 Eigenvalues --- 0.03521 0.03591 0.03911 0.04765 0.05082 Eigenvalues --- 0.05369 0.05382 0.05589 0.06702 0.08767 Eigenvalues --- 0.10910 0.11079 0.11218 0.11311 0.12702 Eigenvalues --- 0.15067 0.15386 0.16301 0.23244 0.25648 Eigenvalues --- 0.25717 0.26198 0.26506 0.27026 0.27141 Eigenvalues --- 0.27781 0.28131 0.38881 0.38956 0.46849 Eigenvalues --- 0.49614 0.51284 0.52380 0.53430 0.54082 Eigenvalues --- 0.68206 Eigenvectors required to have negative eigenvalues: R16 R15 D24 D13 D21 1 -0.57269 -0.57192 -0.22363 0.22325 -0.20604 D10 A24 A35 A28 R3 1 0.20565 0.16133 0.14167 0.14142 0.08024 RFO step: Lambda0=4.911752204D-04 Lambda=-2.20431033D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.917 Iteration 1 RMS(Cart)= 0.11283235 RMS(Int)= 0.00835172 Iteration 2 RMS(Cart)= 0.00829510 RMS(Int)= 0.00115970 Iteration 3 RMS(Cart)= 0.00009077 RMS(Int)= 0.00115715 Iteration 4 RMS(Cart)= 0.00000014 RMS(Int)= 0.00115715 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72152 0.00678 0.00000 0.04097 0.03948 2.76100 R2 2.75583 0.00223 0.00000 0.01431 0.01408 2.76991 R3 2.61563 -0.00114 0.00000 -0.01922 -0.01978 2.59585 R4 2.75585 0.00223 0.00000 0.01435 0.01412 2.76997 R5 2.61551 -0.00116 0.00000 -0.01924 -0.01981 2.59571 R6 2.55930 0.00306 0.00000 0.00459 0.00484 2.56414 R7 2.06165 0.00011 0.00000 -0.00013 -0.00013 2.06152 R8 2.72281 0.00171 0.00000 0.01125 0.01175 2.73456 R9 2.05831 0.00010 0.00000 -0.00014 -0.00014 2.05817 R10 2.55931 0.00306 0.00000 0.00459 0.00484 2.56415 R11 2.05831 0.00010 0.00000 -0.00014 -0.00014 2.05817 R12 2.06166 0.00011 0.00000 -0.00013 -0.00013 2.06152 R13 2.67687 0.00077 0.00000 0.00428 0.00428 2.68115 R14 2.68665 0.00198 0.00000 0.01206 0.01206 2.69871 R15 4.70262 -0.00930 0.00000 -0.12881 -0.12819 4.57443 R16 4.70742 -0.00934 0.00000 -0.13120 -0.13058 4.57685 R17 2.03921 -0.00015 0.00000 0.00268 0.00268 2.04189 R18 2.04997 0.00014 0.00000 0.00669 0.00669 2.05666 R19 2.04993 0.00012 0.00000 0.00670 0.00670 2.05663 R20 2.03922 -0.00017 0.00000 0.00261 0.00261 2.04182 A1 2.05332 -0.00043 0.00000 -0.00562 -0.00504 2.04828 A2 2.17930 0.00039 0.00000 0.00017 -0.00369 2.17561 A3 2.04384 -0.00007 0.00000 0.00246 0.00532 2.04916 A4 2.05340 -0.00043 0.00000 -0.00571 -0.00512 2.04828 A5 2.17917 0.00040 0.00000 0.00033 -0.00353 2.17564 A6 2.04389 -0.00007 0.00000 0.00238 0.00524 2.04912 A7 2.13397 -0.00003 0.00000 0.00307 0.00241 2.13638 A8 2.03950 -0.00024 0.00000 -0.00342 -0.00310 2.03640 A9 2.10848 0.00027 0.00000 0.00035 0.00069 2.10916 A10 2.09373 0.00045 0.00000 0.00244 0.00249 2.09622 A11 2.12134 0.00020 0.00000 0.00304 0.00301 2.12434 A12 2.06810 -0.00065 0.00000 -0.00545 -0.00548 2.06262 A13 2.09376 0.00045 0.00000 0.00242 0.00248 2.09624 A14 2.06810 -0.00065 0.00000 -0.00545 -0.00548 2.06262 A15 2.12132 0.00020 0.00000 0.00304 0.00301 2.12433 A16 2.13400 -0.00003 0.00000 0.00304 0.00238 2.13638 A17 2.03951 -0.00024 0.00000 -0.00341 -0.00309 2.03641 A18 2.10845 0.00027 0.00000 0.00036 0.00070 2.10915 A19 2.27768 -0.00041 0.00000 -0.02504 -0.02481 2.25287 A20 2.05304 0.00044 0.00000 0.03786 0.03681 2.08985 A21 2.05374 0.00045 0.00000 0.03810 0.03706 2.09081 A22 1.76106 -0.00159 0.00000 -0.03493 -0.03431 1.72675 A23 1.76115 -0.00160 0.00000 -0.03522 -0.03461 1.72654 A24 1.30447 0.00495 0.00000 0.04757 0.04396 1.34844 A25 1.82353 -0.00395 0.00000 -0.06645 -0.06914 1.75438 A26 2.17687 0.00049 0.00000 0.02139 0.02081 2.19768 A27 2.04861 0.00022 0.00000 0.00156 0.00320 2.05181 A28 1.32723 0.00106 0.00000 0.00955 0.01083 1.33806 A29 1.77824 0.00476 0.00000 0.11459 0.11702 1.89526 A30 2.03053 -0.00113 0.00000 -0.03646 -0.03848 1.99205 A31 1.82237 -0.00393 0.00000 -0.06578 -0.06851 1.75386 A32 2.04889 0.00021 0.00000 0.00129 0.00290 2.05179 A33 2.17699 0.00050 0.00000 0.02159 0.02100 2.19799 A34 1.77887 0.00477 0.00000 0.11488 0.11729 1.89615 A35 1.32590 0.00105 0.00000 0.00937 0.01070 1.33659 A36 2.03061 -0.00112 0.00000 -0.03645 -0.03847 1.99214 D1 0.00006 0.00000 0.00000 0.00010 0.00011 0.00017 D2 -3.01325 0.00097 0.00000 0.02850 0.02876 -2.98448 D3 3.01334 -0.00096 0.00000 -0.02822 -0.02844 2.98490 D4 0.00003 0.00000 0.00000 0.00019 0.00021 0.00024 D5 -0.06967 -0.00022 0.00000 -0.00301 -0.00326 -0.07293 D6 3.12501 -0.00015 0.00000 -0.00282 -0.00307 3.12194 D7 -3.09304 0.00063 0.00000 0.02319 0.02379 -3.06925 D8 0.10164 0.00070 0.00000 0.02338 0.02398 0.12562 D9 -0.33850 -0.00259 0.00000 -0.11492 -0.11279 -0.45129 D10 1.10792 -0.00383 0.00000 -0.14374 -0.14421 0.96371 D11 -2.29184 -0.00593 0.00000 -0.21227 -0.21125 -2.50309 D12 2.67541 -0.00358 0.00000 -0.14363 -0.14205 2.53336 D13 -2.16136 -0.00482 0.00000 -0.17245 -0.17346 -2.33482 D14 0.72207 -0.00692 0.00000 -0.24098 -0.24050 0.48157 D15 0.06958 0.00022 0.00000 0.00287 0.00311 0.07268 D16 -3.12505 0.00015 0.00000 0.00272 0.00297 -3.12208 D17 3.09296 -0.00064 0.00000 -0.02340 -0.02402 3.06895 D18 -0.10166 -0.00070 0.00000 -0.02355 -0.02416 -0.12582 D19 0.33800 0.00259 0.00000 0.11476 0.11269 0.45069 D20 2.29147 0.00594 0.00000 0.21275 0.21173 2.50320 D21 -1.10603 0.00383 0.00000 0.14338 0.14387 -0.96216 D22 -2.67595 0.00358 0.00000 0.14357 0.14205 -2.53390 D23 -0.72248 0.00693 0.00000 0.24155 0.24109 -0.48139 D24 2.16322 0.00482 0.00000 0.17218 0.17322 2.33644 D25 -0.07118 -0.00026 0.00000 -0.00331 -0.00355 -0.07474 D26 3.06481 -0.00015 0.00000 0.00129 0.00123 3.06604 D27 3.12550 -0.00018 0.00000 -0.00305 -0.00330 3.12220 D28 -0.02169 -0.00007 0.00000 0.00156 0.00148 -0.02021 D29 0.00002 0.00000 0.00000 0.00002 0.00003 0.00004 D30 3.13615 0.00010 0.00000 0.00450 0.00464 3.14080 D31 -3.13615 -0.00010 0.00000 -0.00447 -0.00461 -3.14076 D32 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 D33 0.07120 0.00026 0.00000 0.00333 0.00357 0.07477 D34 -3.12554 0.00017 0.00000 0.00302 0.00326 -3.12228 D35 -3.06477 0.00015 0.00000 -0.00126 -0.00119 -3.06596 D36 0.02168 0.00007 0.00000 -0.00157 -0.00150 0.02019 D37 -1.63314 0.00055 0.00000 0.06366 0.06401 -1.56913 D38 2.50637 -0.00062 0.00000 0.03141 0.03139 2.53776 D39 0.50772 0.00126 0.00000 0.08840 0.08706 0.59478 D40 2.06826 0.00275 0.00000 0.10469 0.10519 2.17344 D41 -0.07542 0.00158 0.00000 0.07244 0.07257 -0.00285 D42 -2.07407 0.00347 0.00000 0.12943 0.12824 -1.94583 D43 0.34974 0.00327 0.00000 0.12564 0.12714 0.47689 D44 -1.79393 0.00210 0.00000 0.09339 0.09452 -1.69941 D45 2.49060 0.00398 0.00000 0.15038 0.15020 2.64080 D46 1.63239 -0.00056 0.00000 -0.06385 -0.06419 1.56820 D47 -0.50857 -0.00127 0.00000 -0.08857 -0.08724 -0.59581 D48 -2.50703 0.00062 0.00000 -0.03137 -0.03134 -2.53838 D49 -2.06805 -0.00277 0.00000 -0.10504 -0.10553 -2.17358 D50 2.07417 -0.00347 0.00000 -0.12976 -0.12858 1.94559 D51 0.07571 -0.00158 0.00000 -0.07256 -0.07268 0.00303 D52 -0.34965 -0.00327 0.00000 -0.12560 -0.12711 -0.47675 D53 -2.49061 -0.00398 0.00000 -0.15032 -0.15015 -2.64077 D54 1.79411 -0.00209 0.00000 -0.09312 -0.09425 1.69986 Item Value Threshold Converged? Maximum Force 0.009340 0.000450 NO RMS Force 0.002644 0.000300 NO Maximum Displacement 0.499877 0.001800 NO RMS Displacement 0.117604 0.001200 NO Predicted change in Energy=-1.778893D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.788911 -0.730266 -0.281425 2 6 0 0.789136 0.730793 -0.281355 3 6 0 2.048449 1.404188 0.049175 4 6 0 3.201995 0.723395 0.265927 5 6 0 3.201724 -0.723671 0.265993 6 6 0 2.047934 -1.404071 0.049253 7 1 0 2.031338 2.494858 0.064355 8 1 0 4.145770 1.237553 0.442405 9 1 0 4.145309 -1.238166 0.442512 10 1 0 2.030458 -2.494737 0.064466 11 16 0 -2.012358 -0.000415 0.480789 12 8 0 -2.305185 -0.001799 1.869046 13 8 0 -2.911264 0.000048 -0.628909 14 6 0 -0.335555 -1.511162 -0.394249 15 1 0 -1.065060 -1.460782 -1.189741 16 1 0 -0.366923 -2.434826 0.180502 17 6 0 -0.335029 1.512041 -0.393828 18 1 0 -0.365875 2.435697 0.180938 19 1 0 -1.065604 1.461318 -1.188271 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461060 0.000000 3 C 2.500325 1.465804 0.000000 4 C 2.869791 2.474159 1.356882 0.000000 5 C 2.474141 2.869780 2.429987 1.447066 0.000000 6 C 1.465776 2.500304 2.808259 2.430004 1.356890 7 H 3.473416 2.185064 1.090910 2.132874 3.430655 8 H 3.957871 3.470969 2.140362 1.089134 2.183746 9 H 3.470944 3.957863 3.396111 2.183746 1.089136 10 H 2.185048 3.473402 3.898996 3.430664 2.132873 11 S 2.993453 2.993977 4.318490 5.268733 5.268385 12 O 3.837788 3.838716 4.923703 5.781429 5.780737 13 O 3.787532 3.787841 5.199054 6.220603 6.220389 14 C 1.373664 2.510785 3.792014 4.235958 3.683531 15 H 2.189955 3.011015 4.408730 5.009726 4.568144 16 H 2.110652 3.401607 4.537543 4.766428 3.958611 17 C 2.510741 1.373589 2.426696 3.683447 4.235847 18 H 3.401564 2.110560 2.628752 3.958397 4.766194 19 H 3.010754 2.190028 3.351397 4.568547 5.009905 6 7 8 9 10 6 C 0.000000 7 H 3.898994 0.000000 8 H 3.396125 2.488887 0.000000 9 H 2.140365 4.306663 2.475719 0.000000 10 H 1.090912 4.989595 4.306666 2.488872 0.000000 11 S 4.317689 4.769831 6.281447 6.280952 4.768577 12 O 4.922159 5.319365 6.722062 6.721047 5.316864 13 O 5.198567 5.579786 7.244367 7.244055 5.579009 14 C 2.426764 4.675543 5.323316 4.566491 2.603048 15 H 3.350978 5.177598 6.090785 5.464591 3.496331 16 H 2.628919 5.483333 5.824033 4.675562 2.400935 17 C 3.791905 2.602990 4.566420 5.323207 4.675450 18 H 4.537360 2.400776 4.675346 5.823786 5.483171 19 H 4.408632 3.496902 5.465125 6.091000 5.177385 11 12 13 14 15 11 S 0.000000 12 O 1.418805 0.000000 13 O 1.428097 2.570431 0.000000 14 C 2.420685 3.358589 2.995513 0.000000 15 H 2.412616 3.608700 2.420129 1.080520 0.000000 16 H 2.953640 3.539444 3.613506 1.088337 1.820364 17 C 2.421964 3.360628 2.996393 3.023203 3.162926 18 H 2.955581 3.542883 3.614864 3.988666 4.189292 19 H 2.412212 3.608942 2.419640 3.162132 2.922100 16 17 18 19 16 H 0.000000 17 C 3.988563 0.000000 18 H 4.870524 1.088324 0.000000 19 H 4.188273 1.080486 1.820376 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 0.764429 -0.730107 -0.381580 2 6 0 0.764920 0.730953 -0.380882 3 6 0 2.005175 1.403951 0.015881 4 6 0 3.145560 0.722830 0.292875 5 6 0 3.145018 -0.724236 0.292315 6 6 0 2.004138 -1.404308 0.014746 7 1 0 1.987488 2.494618 0.030598 8 1 0 4.078810 1.236721 0.519092 9 1 0 4.077888 -1.238998 0.518129 10 1 0 1.985683 -2.494976 0.028555 11 16 0 -2.073002 0.000009 0.232161 12 8 0 -2.438629 -0.001887 1.603044 13 8 0 -2.912139 0.001114 -0.923395 14 6 0 -0.352667 -1.510724 -0.553874 15 1 0 -1.039198 -1.459865 -1.386708 16 1 0 -0.414470 -2.434619 0.018032 17 6 0 -0.351607 1.512479 -0.552149 18 1 0 -0.412549 2.435904 0.020581 19 1 0 -1.039280 1.462234 -1.384033 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1681023 0.6042966 0.5481033 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 331.7224227297 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\llt15\Desktop\comlab3\Q3\Cheletropic\che_q3_llt15_pm6_TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999975 -0.000020 -0.007027 -0.000049 Ang= -0.81 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.241663004301E-01 A.U. after 18 cycles NFock= 17 Conv=0.55D-08 -V/T= 1.0007 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 0.005385910 0.006547707 -0.000385554 2 6 0.005398122 -0.006557712 -0.000389286 3 6 0.000954426 -0.003435557 0.003850434 4 6 -0.003268631 -0.000355359 -0.000444627 5 6 -0.003267732 0.000355274 -0.000448326 6 6 0.000953225 0.003433303 0.003852599 7 1 0.000003793 -0.000230720 -0.000085067 8 1 -0.000160163 -0.000184097 0.000148559 9 1 -0.000160408 0.000184241 0.000149148 10 1 0.000002448 0.000230939 -0.000081734 11 16 0.012863456 -0.000009796 -0.001636117 12 8 0.001048839 0.000000185 0.000761841 13 8 -0.003365499 0.000003029 0.002050309 14 6 -0.006908564 0.003685457 0.003272643 15 1 -0.000663390 0.002609938 -0.000389917 16 1 -0.000617396 -0.003627835 -0.006549789 17 6 -0.006921813 -0.003693656 0.003285749 18 1 -0.000631315 0.003632269 -0.006553207 19 1 -0.000645308 -0.002587609 -0.000407660 ------------------------------------------------------------------- Cartesian Forces: Max 0.012863456 RMS 0.003451642 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006705975 RMS 0.001987748 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 --- -0.06494 0.00347 0.00364 0.00441 0.01141 Eigenvalues --- 0.01200 0.01315 0.01642 0.01802 0.02274 Eigenvalues --- 0.02461 0.02672 0.02756 0.02966 0.03064 Eigenvalues --- 0.03515 0.03582 0.03880 0.04741 0.05099 Eigenvalues --- 0.05386 0.05443 0.05616 0.06727 0.08768 Eigenvalues --- 0.10910 0.11045 0.11171 0.11296 0.12243 Eigenvalues --- 0.15055 0.15386 0.16213 0.23284 0.25647 Eigenvalues --- 0.25720 0.26191 0.26506 0.27033 0.27114 Eigenvalues --- 0.27780 0.28130 0.38424 0.39097 0.46682 Eigenvalues --- 0.49614 0.51284 0.52278 0.53430 0.54074 Eigenvalues --- 0.68373 Eigenvectors required to have negative eigenvalues: R16 R15 D24 D13 D21 1 -0.58207 -0.58095 -0.21313 0.21274 -0.20037 D10 A24 A35 A28 R3 1 0.19996 0.17367 0.13545 0.13522 0.07623 RFO step: Lambda0=4.351331369D-04 Lambda=-1.43782951D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.13803959 RMS(Int)= 0.00848974 Iteration 2 RMS(Cart)= 0.01085494 RMS(Int)= 0.00204832 Iteration 3 RMS(Cart)= 0.00005263 RMS(Int)= 0.00204791 Iteration 4 RMS(Cart)= 0.00000009 RMS(Int)= 0.00204791 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76100 -0.00671 0.00000 -0.02015 -0.02184 2.73916 R2 2.76991 -0.00198 0.00000 0.01946 0.01903 2.78894 R3 2.59585 0.00334 0.00000 -0.00225 -0.00268 2.59317 R4 2.76997 -0.00198 0.00000 0.01947 0.01904 2.78901 R5 2.59571 0.00336 0.00000 -0.00225 -0.00267 2.59304 R6 2.56414 -0.00410 0.00000 -0.02379 -0.02332 2.54081 R7 2.06152 -0.00023 0.00000 0.00015 0.00015 2.06168 R8 2.73456 -0.00281 0.00000 0.01951 0.02044 2.75500 R9 2.05817 -0.00020 0.00000 0.00044 0.00044 2.05860 R10 2.56415 -0.00410 0.00000 -0.02379 -0.02333 2.54082 R11 2.05817 -0.00020 0.00000 0.00043 0.00043 2.05860 R12 2.06152 -0.00023 0.00000 0.00015 0.00015 2.06168 R13 2.68115 0.00053 0.00000 0.00548 0.00548 2.68663 R14 2.69871 0.00053 0.00000 0.00872 0.00872 2.70743 R15 4.57443 -0.00588 0.00000 -0.07347 -0.07298 4.50145 R16 4.57685 -0.00587 0.00000 -0.07239 -0.07192 4.50493 R17 2.04189 0.00086 0.00000 0.00472 0.00472 2.04661 R18 2.05666 -0.00036 0.00000 0.00248 0.00248 2.05914 R19 2.05663 -0.00036 0.00000 0.00244 0.00244 2.05907 R20 2.04182 0.00086 0.00000 0.00464 0.00464 2.04646 A1 2.04828 0.00010 0.00000 0.00127 0.00212 2.05041 A2 2.17561 0.00010 0.00000 -0.00900 -0.01505 2.16056 A3 2.04916 -0.00025 0.00000 0.00739 0.01242 2.06159 A4 2.04828 0.00009 0.00000 0.00121 0.00205 2.05033 A5 2.17564 0.00010 0.00000 -0.00901 -0.01504 2.16060 A6 2.04912 -0.00025 0.00000 0.00747 0.01250 2.06163 A7 2.13638 0.00017 0.00000 -0.00214 -0.00330 2.13308 A8 2.03640 -0.00010 0.00000 -0.00509 -0.00456 2.03184 A9 2.10916 -0.00006 0.00000 0.00776 0.00833 2.11749 A10 2.09622 -0.00025 0.00000 0.00186 0.00205 2.09827 A11 2.12434 0.00023 0.00000 0.00769 0.00759 2.13194 A12 2.06262 0.00002 0.00000 -0.00955 -0.00964 2.05298 A13 2.09624 -0.00026 0.00000 0.00184 0.00202 2.09826 A14 2.06262 0.00002 0.00000 -0.00954 -0.00963 2.05298 A15 2.12433 0.00023 0.00000 0.00770 0.00761 2.13194 A16 2.13638 0.00017 0.00000 -0.00216 -0.00332 2.13306 A17 2.03641 -0.00010 0.00000 -0.00508 -0.00455 2.03187 A18 2.10915 -0.00005 0.00000 0.00778 0.00834 2.11749 A19 2.25287 -0.00117 0.00000 -0.03946 -0.04041 2.21246 A20 2.08985 0.00084 0.00000 0.02959 0.03144 2.12129 A21 2.09081 0.00084 0.00000 0.02951 0.03135 2.12215 A22 1.72675 -0.00046 0.00000 -0.00500 -0.00414 1.72261 A23 1.72654 -0.00046 0.00000 -0.00506 -0.00419 1.72235 A24 1.34844 0.00136 0.00000 0.00836 0.00030 1.34874 A25 1.75438 -0.00225 0.00000 -0.07588 -0.08226 1.67213 A26 2.19768 0.00047 0.00000 0.02386 0.02466 2.22234 A27 2.05181 0.00024 0.00000 0.00802 0.01068 2.06249 A28 1.33806 0.00179 0.00000 0.06148 0.06340 1.40146 A29 1.89526 0.00180 0.00000 0.05798 0.06223 1.95750 A30 1.99205 -0.00103 0.00000 -0.04228 -0.04521 1.94684 A31 1.75386 -0.00226 0.00000 -0.07610 -0.08246 1.67140 A32 2.05179 0.00025 0.00000 0.00824 0.01088 2.06267 A33 2.19799 0.00046 0.00000 0.02387 0.02469 2.22269 A34 1.89615 0.00180 0.00000 0.05771 0.06199 1.95815 A35 1.33659 0.00181 0.00000 0.06209 0.06399 1.40058 A36 1.99214 -0.00104 0.00000 -0.04249 -0.04544 1.94670 D1 0.00017 0.00000 0.00000 0.00002 0.00002 0.00019 D2 -2.98448 0.00047 0.00000 0.00181 0.00246 -2.98203 D3 2.98490 -0.00047 0.00000 -0.00189 -0.00255 2.98235 D4 0.00024 0.00000 0.00000 -0.00010 -0.00011 0.00013 D5 -0.07293 0.00013 0.00000 0.01483 0.01435 -0.05859 D6 3.12194 -0.00009 0.00000 0.00321 0.00276 3.12470 D7 -3.06925 0.00053 0.00000 0.01807 0.01924 -3.05001 D8 0.12562 0.00032 0.00000 0.00645 0.00765 0.13327 D9 -0.45129 -0.00275 0.00000 -0.15709 -0.15323 -0.60452 D10 0.96371 -0.00209 0.00000 -0.13269 -0.13334 0.83037 D11 -2.50309 -0.00353 0.00000 -0.18004 -0.17800 -2.68108 D12 2.53336 -0.00320 0.00000 -0.15950 -0.15667 2.37669 D13 -2.33482 -0.00253 0.00000 -0.13511 -0.13679 -2.47161 D14 0.48157 -0.00398 0.00000 -0.18245 -0.18144 0.30012 D15 0.07268 -0.00012 0.00000 -0.01488 -0.01438 0.05830 D16 -3.12208 0.00009 0.00000 -0.00332 -0.00287 -3.12495 D17 3.06895 -0.00053 0.00000 -0.01801 -0.01916 3.04979 D18 -0.12582 -0.00032 0.00000 -0.00645 -0.00764 -0.13346 D19 0.45069 0.00275 0.00000 0.15698 0.15309 0.60378 D20 2.50320 0.00353 0.00000 0.17956 0.17751 2.68071 D21 -0.96216 0.00207 0.00000 0.13206 0.13270 -0.82946 D22 -2.53390 0.00320 0.00000 0.15928 0.15642 -2.37748 D23 -0.48139 0.00397 0.00000 0.18186 0.18084 -0.30055 D24 2.33644 0.00251 0.00000 0.13436 0.13603 2.47247 D25 -0.07474 0.00014 0.00000 0.01524 0.01476 -0.05997 D26 3.06604 0.00023 0.00000 0.01866 0.01854 3.08458 D27 3.12220 -0.00008 0.00000 0.00361 0.00309 3.12529 D28 -0.02021 0.00000 0.00000 0.00703 0.00687 -0.01334 D29 0.00004 0.00000 0.00000 -0.00002 -0.00002 0.00002 D30 3.14080 0.00008 0.00000 0.00335 0.00365 -3.13874 D31 -3.14076 -0.00008 0.00000 -0.00333 -0.00364 3.13879 D32 -0.00001 0.00000 0.00000 0.00003 0.00003 0.00003 D33 0.07477 -0.00014 0.00000 -0.01520 -0.01472 0.06004 D34 -3.12228 0.00008 0.00000 -0.00351 -0.00298 -3.12526 D35 -3.06596 -0.00023 0.00000 -0.01868 -0.01856 -3.08451 D36 0.02019 0.00000 0.00000 -0.00698 -0.00682 0.01337 D37 -1.56913 0.00147 0.00000 0.13286 0.13353 -1.43560 D38 2.53776 0.00052 0.00000 0.09237 0.09427 2.63203 D39 0.59478 0.00135 0.00000 0.12791 0.12733 0.72211 D40 2.17344 0.00298 0.00000 0.16934 0.16874 2.34219 D41 -0.00285 0.00203 0.00000 0.12885 0.12949 0.12664 D42 -1.94583 0.00287 0.00000 0.16439 0.16254 -1.78328 D43 0.47689 0.00318 0.00000 0.17244 0.17217 0.64905 D44 -1.69941 0.00223 0.00000 0.13195 0.13291 -1.56650 D45 2.64080 0.00307 0.00000 0.16749 0.16597 2.80677 D46 1.56820 -0.00146 0.00000 -0.13277 -0.13344 1.43476 D47 -0.59581 -0.00135 0.00000 -0.12777 -0.12720 -0.72301 D48 -2.53838 -0.00051 0.00000 -0.09213 -0.09405 -2.63242 D49 -2.17358 -0.00298 0.00000 -0.16943 -0.16884 -2.34242 D50 1.94559 -0.00287 0.00000 -0.16444 -0.16259 1.78300 D51 0.00303 -0.00203 0.00000 -0.12880 -0.12944 -0.12641 D52 -0.47675 -0.00318 0.00000 -0.17246 -0.17221 -0.64896 D53 -2.64077 -0.00308 0.00000 -0.16747 -0.16596 -2.80673 D54 1.69986 -0.00224 0.00000 -0.13183 -0.13281 1.56705 Item Value Threshold Converged? Maximum Force 0.006706 0.000450 NO RMS Force 0.001988 0.000300 NO Maximum Displacement 0.684413 0.001800 NO RMS Displacement 0.141429 0.001200 NO Predicted change in Energy=-1.220444D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.773859 -0.724409 -0.345166 2 6 0 0.774119 0.725093 -0.345112 3 6 0 2.019749 1.405773 0.058996 4 6 0 3.143351 0.728749 0.353861 5 6 0 3.143010 -0.729132 0.353931 6 6 0 2.019087 -1.405651 0.059103 7 1 0 1.995802 2.496462 0.068301 8 1 0 4.076340 1.233695 0.601408 9 1 0 4.075752 -1.234496 0.601550 10 1 0 1.994618 -2.496328 0.068539 11 16 0 -1.829506 -0.000724 0.612637 12 8 0 -1.943009 -0.002124 2.029802 13 8 0 -2.905124 -0.000260 -0.333781 14 6 0 -0.353132 -1.487395 -0.520660 15 1 0 -1.113872 -1.369696 -1.282469 16 1 0 -0.368564 -2.488664 -0.091050 17 6 0 -0.352534 1.488506 -0.520391 18 1 0 -0.367824 2.489606 -0.090477 19 1 0 -1.113950 1.370991 -1.281439 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.449502 0.000000 3 C 2.500653 1.475881 0.000000 4 C 2.866147 2.470190 1.344540 0.000000 5 C 2.470149 2.866195 2.430333 1.457881 0.000000 6 C 1.475844 2.500681 2.811424 2.430332 1.344546 7 H 3.469598 2.191157 1.090991 2.126786 3.435422 8 H 3.954308 3.472642 2.133867 1.089366 2.187473 9 H 3.472601 3.954357 3.390064 2.187477 1.089365 10 H 2.191141 3.469622 3.902193 3.435421 2.126790 11 S 2.866813 2.867570 4.135398 5.032733 5.032238 12 O 3.680155 3.681283 4.644319 5.404998 5.404134 13 O 3.749592 3.750079 5.136689 6.130934 6.130589 14 C 1.372245 2.489300 3.786421 4.231014 3.682782 15 H 2.204191 2.971748 4.395717 5.020457 4.605342 16 H 2.117144 3.420307 4.570907 4.783643 3.952862 17 C 2.489269 1.372177 2.443412 3.682765 4.230979 18 H 3.420264 2.117164 2.626317 3.953025 4.783694 19 H 2.971722 2.204245 3.408525 4.605572 5.020623 6 7 8 9 10 6 C 0.000000 7 H 3.902193 0.000000 8 H 3.390064 2.491469 0.000000 9 H 2.133873 4.304717 2.468191 0.000000 10 H 1.090992 4.992790 4.304717 2.491473 0.000000 11 S 4.134234 4.600568 6.033485 6.032777 4.598697 12 O 4.642386 5.060103 6.308733 6.307466 5.056927 13 O 5.135887 5.514922 7.151088 7.150581 5.513591 14 C 2.443406 4.662133 5.318232 4.575842 2.622410 15 H 3.408305 5.142162 6.104501 5.522681 3.571727 16 H 2.626089 5.519701 5.838889 4.669537 2.368577 17 C 3.786364 2.622445 4.575838 5.318196 4.662067 18 H 4.570859 2.368963 4.669755 5.838939 5.519598 19 H 4.395761 3.571980 5.522959 6.104688 5.142158 11 12 13 14 15 11 S 0.000000 12 O 1.421704 0.000000 13 O 1.432710 2.551900 0.000000 14 C 2.382065 3.352401 2.959587 0.000000 15 H 2.444921 3.678159 2.446210 1.083019 0.000000 16 H 2.969743 3.627640 3.561630 1.089652 1.796400 17 C 2.383905 3.354858 2.960906 2.975901 3.054458 18 H 2.971974 3.631186 3.563218 4.000227 4.107511 19 H 2.445638 3.679280 2.446772 3.054177 2.740687 16 17 18 19 16 H 0.000000 17 C 4.000309 0.000000 18 H 4.978270 1.089615 0.000000 19 H 4.107257 1.082939 1.796217 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 0.714835 -0.724008 -0.487699 2 6 0 0.715477 0.725493 -0.486541 3 6 0 1.932083 1.405485 -0.001047 4 6 0 3.033731 0.727892 0.366414 5 6 0 3.032997 -0.729988 0.365368 6 6 0 1.930667 -1.405938 -0.003092 7 1 0 1.907867 2.496175 0.007485 8 1 0 3.948597 1.232363 0.675035 9 1 0 3.947344 -1.235827 0.673286 10 1 0 1.905340 -2.496613 0.003900 11 16 0 -1.945583 -0.000203 0.297731 12 8 0 -2.151846 -0.002603 1.704391 13 8 0 -2.956771 0.001291 -0.717235 14 6 0 -0.398413 -1.486510 -0.737348 15 1 0 -1.107486 -1.368015 -1.547350 16 1 0 -0.442272 -2.488088 -0.310428 17 6 0 -0.397041 1.489390 -0.734808 18 1 0 -0.440245 2.490180 -0.306074 19 1 0 -1.106901 1.372670 -1.544273 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0795037 0.6414567 0.5873210 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 333.8675185142 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\llt15\Desktop\comlab3\Q3\Cheletropic\che_q3_llt15_pm6_TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999936 -0.000172 -0.011285 0.000012 Ang= -1.29 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.132601838665E-01 A.U. after 16 cycles NFock= 15 Conv=0.10D-07 -V/T= 1.0004 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 0.008892415 -0.003287766 0.000966531 2 6 0.008893953 0.003279546 0.000971935 3 6 -0.013033664 0.001145224 -0.001858234 4 6 0.006759084 -0.010359099 0.002008093 5 6 0.006763376 0.010356259 0.002009799 6 6 -0.013024003 -0.001135095 -0.001862513 7 1 -0.000217635 -0.000191753 -0.000077252 8 1 -0.000033744 -0.000149330 0.000143801 9 1 -0.000033473 0.000149377 0.000144678 10 1 -0.000216695 0.000191669 -0.000077176 11 16 0.002336072 0.000028269 -0.004785456 12 8 0.003329277 -0.000001453 0.000825989 13 8 -0.001095505 0.000005419 0.002331120 14 6 -0.003948874 0.000109199 0.003445153 15 1 0.000482118 0.004086905 -0.000314986 16 1 -0.001186185 -0.001041301 -0.003514297 17 6 -0.003958394 -0.000129124 0.003470759 18 1 -0.001171191 0.001052469 -0.003512231 19 1 0.000463069 -0.004109414 -0.000315713 ------------------------------------------------------------------- Cartesian Forces: Max 0.013033664 RMS 0.004211167 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008115233 RMS 0.001928255 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 --- -0.06380 0.00358 0.00384 0.00440 0.01141 Eigenvalues --- 0.01200 0.01314 0.01637 0.01796 0.02273 Eigenvalues --- 0.02463 0.02670 0.02753 0.02968 0.03052 Eigenvalues --- 0.03502 0.03595 0.03817 0.04716 0.05101 Eigenvalues --- 0.05364 0.05469 0.05640 0.06740 0.08957 Eigenvalues --- 0.10908 0.11034 0.11068 0.11301 0.11800 Eigenvalues --- 0.15053 0.15384 0.16201 0.23565 0.25646 Eigenvalues --- 0.25716 0.26183 0.26518 0.27028 0.27078 Eigenvalues --- 0.27782 0.28131 0.37790 0.39113 0.46450 Eigenvalues --- 0.49615 0.51284 0.52191 0.53430 0.54083 Eigenvalues --- 0.68271 Eigenvectors required to have negative eigenvalues: R16 R15 D24 D13 D21 1 -0.58644 -0.58548 -0.20629 0.20585 -0.19662 D10 A24 A35 A28 R3 1 0.19616 0.17681 0.13346 0.13316 0.07429 RFO step: Lambda0=3.514341236D-04 Lambda=-9.76287730D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.11874080 RMS(Int)= 0.00586975 Iteration 2 RMS(Cart)= 0.00753676 RMS(Int)= 0.00147498 Iteration 3 RMS(Cart)= 0.00001979 RMS(Int)= 0.00147491 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00147491 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.73916 0.00019 0.00000 0.04013 0.03892 2.77808 R2 2.78894 -0.00685 0.00000 -0.04783 -0.04805 2.74090 R3 2.59317 0.00209 0.00000 -0.00077 -0.00113 2.59203 R4 2.78901 -0.00686 0.00000 -0.04783 -0.04806 2.74095 R5 2.59304 0.00208 0.00000 -0.00054 -0.00096 2.59208 R6 2.54081 0.00811 0.00000 0.05130 0.05153 2.59235 R7 2.06168 -0.00019 0.00000 -0.00192 -0.00192 2.05976 R8 2.75500 -0.00650 0.00000 -0.04068 -0.04021 2.71479 R9 2.05860 -0.00007 0.00000 -0.00082 -0.00082 2.05778 R10 2.54082 0.00812 0.00000 0.05129 0.05154 2.59236 R11 2.05860 -0.00007 0.00000 -0.00082 -0.00082 2.05778 R12 2.06168 -0.00019 0.00000 -0.00191 -0.00191 2.05976 R13 2.68663 0.00056 0.00000 0.00422 0.00422 2.69085 R14 2.70743 -0.00072 0.00000 0.00085 0.00085 2.70828 R15 4.50145 -0.00374 0.00000 -0.02863 -0.02821 4.47324 R16 4.50493 -0.00378 0.00000 -0.03390 -0.03341 4.47152 R17 2.04661 0.00033 0.00000 0.00508 0.00508 2.05169 R18 2.05914 -0.00041 0.00000 -0.00344 -0.00344 2.05571 R19 2.05907 -0.00040 0.00000 -0.00322 -0.00322 2.05585 R20 2.04646 0.00034 0.00000 0.00534 0.00534 2.05180 A1 2.05041 0.00101 0.00000 0.00474 0.00529 2.05569 A2 2.16056 -0.00122 0.00000 -0.03714 -0.04086 2.11970 A3 2.06159 0.00013 0.00000 0.03225 0.03527 2.09686 A4 2.05033 0.00102 0.00000 0.00477 0.00536 2.05569 A5 2.16060 -0.00121 0.00000 -0.03690 -0.04067 2.11993 A6 2.06163 0.00011 0.00000 0.03197 0.03499 2.09662 A7 2.13308 -0.00037 0.00000 -0.00582 -0.00655 2.12653 A8 2.03184 -0.00005 0.00000 0.01906 0.01936 2.05120 A9 2.11749 0.00044 0.00000 -0.01265 -0.01234 2.10516 A10 2.09827 -0.00064 0.00000 0.00195 0.00195 2.10022 A11 2.13194 0.00046 0.00000 -0.01684 -0.01685 2.11509 A12 2.05298 0.00018 0.00000 0.01489 0.01488 2.06786 A13 2.09826 -0.00064 0.00000 0.00196 0.00196 2.10022 A14 2.05298 0.00018 0.00000 0.01488 0.01487 2.06786 A15 2.13194 0.00046 0.00000 -0.01685 -0.01685 2.11508 A16 2.13306 -0.00037 0.00000 -0.00581 -0.00652 2.12653 A17 2.03187 -0.00005 0.00000 0.01902 0.01932 2.05119 A18 2.11749 0.00044 0.00000 -0.01263 -0.01232 2.10517 A19 2.21246 0.00012 0.00000 -0.01464 -0.01577 2.19669 A20 2.12129 -0.00001 0.00000 0.00708 0.00922 2.13051 A21 2.12215 -0.00001 0.00000 0.00720 0.00935 2.13151 A22 1.72261 -0.00027 0.00000 0.01122 0.01175 1.73436 A23 1.72235 -0.00028 0.00000 0.01093 0.01144 1.73379 A24 1.34874 0.00056 0.00000 -0.02306 -0.02896 1.31978 A25 1.67213 -0.00005 0.00000 -0.04431 -0.04928 1.62285 A26 2.22234 -0.00043 0.00000 -0.01056 -0.01079 2.21155 A27 2.06249 0.00001 0.00000 0.01532 0.01652 2.07901 A28 1.40146 -0.00024 0.00000 0.01857 0.01874 1.42021 A29 1.95750 0.00038 0.00000 0.02335 0.02713 1.98463 A30 1.94684 0.00037 0.00000 -0.00323 -0.00369 1.94315 A31 1.67140 -0.00003 0.00000 -0.04318 -0.04820 1.62320 A32 2.06267 0.00000 0.00000 0.01475 0.01600 2.07867 A33 2.22269 -0.00043 0.00000 -0.01070 -0.01095 2.21174 A34 1.95815 0.00038 0.00000 0.02377 0.02747 1.98562 A35 1.40058 -0.00026 0.00000 0.01864 0.01892 1.41950 A36 1.94670 0.00038 0.00000 -0.00309 -0.00358 1.94312 D1 0.00019 0.00000 0.00000 0.00008 0.00011 0.00030 D2 -2.98203 0.00053 0.00000 -0.00189 -0.00097 -2.98300 D3 2.98235 -0.00052 0.00000 0.00215 0.00131 2.98366 D4 0.00013 0.00000 0.00000 0.00017 0.00022 0.00035 D5 -0.05859 0.00006 0.00000 0.01757 0.01714 -0.04145 D6 3.12470 -0.00020 0.00000 0.00207 0.00151 3.12621 D7 -3.05001 0.00069 0.00000 0.02200 0.02306 -3.02696 D8 0.13327 0.00043 0.00000 0.00650 0.00743 0.14070 D9 -0.60452 -0.00097 0.00000 -0.11936 -0.11582 -0.72034 D10 0.83037 -0.00132 0.00000 -0.12947 -0.12900 0.70137 D11 -2.68108 -0.00141 0.00000 -0.12425 -0.12207 -2.80316 D12 2.37669 -0.00143 0.00000 -0.11968 -0.11735 2.25934 D13 -2.47161 -0.00177 0.00000 -0.12979 -0.13053 -2.60214 D14 0.30012 -0.00186 0.00000 -0.12456 -0.12360 0.17652 D15 0.05830 -0.00006 0.00000 -0.01767 -0.01727 0.04103 D16 -3.12495 0.00020 0.00000 -0.00212 -0.00157 -3.12651 D17 3.04979 -0.00069 0.00000 -0.02213 -0.02325 3.02653 D18 -0.13346 -0.00043 0.00000 -0.00658 -0.00755 -0.14101 D19 0.60378 0.00098 0.00000 0.11990 0.11648 0.72026 D20 2.68071 0.00142 0.00000 0.12580 0.12366 2.80437 D21 -0.82946 0.00133 0.00000 0.12908 0.12864 -0.70081 D22 -2.37748 0.00143 0.00000 0.12028 0.11809 -2.25939 D23 -0.30055 0.00187 0.00000 0.12618 0.12527 -0.17527 D24 2.47247 0.00178 0.00000 0.12946 0.13025 2.60272 D25 -0.05997 0.00012 0.00000 0.01815 0.01771 -0.04226 D26 3.08458 0.00022 0.00000 0.02183 0.02163 3.10620 D27 3.12529 -0.00015 0.00000 0.00109 0.00078 3.12607 D28 -0.01334 -0.00005 0.00000 0.00477 0.00469 -0.00865 D29 0.00002 0.00000 0.00000 0.00006 0.00008 0.00010 D30 -3.13874 0.00009 0.00000 0.00357 0.00386 -3.13488 D31 3.13879 -0.00009 0.00000 -0.00350 -0.00379 3.13500 D32 0.00003 0.00000 0.00000 0.00001 0.00000 0.00003 D33 0.06004 -0.00012 0.00000 -0.01819 -0.01776 0.04228 D34 -3.12526 0.00014 0.00000 -0.00120 -0.00091 -3.12617 D35 -3.08451 -0.00022 0.00000 -0.02181 -0.02160 -3.10611 D36 0.01337 0.00005 0.00000 -0.00482 -0.00475 0.00862 D37 -1.43560 0.00154 0.00000 0.14754 0.14864 -1.28696 D38 2.63203 0.00198 0.00000 0.15218 0.15295 2.78498 D39 0.72211 0.00168 0.00000 0.14965 0.15019 0.87230 D40 2.34219 0.00170 0.00000 0.14934 0.14913 2.49132 D41 0.12664 0.00213 0.00000 0.15399 0.15344 0.28007 D42 -1.78328 0.00184 0.00000 0.15145 0.15068 -1.63260 D43 0.64905 0.00186 0.00000 0.14331 0.14365 0.79270 D44 -1.56650 0.00229 0.00000 0.14796 0.14796 -1.41854 D45 2.80677 0.00200 0.00000 0.14542 0.14520 2.95197 D46 1.43476 -0.00154 0.00000 -0.14764 -0.14873 1.28603 D47 -0.72301 -0.00168 0.00000 -0.14986 -0.15038 -0.87339 D48 -2.63242 -0.00198 0.00000 -0.15254 -0.15331 -2.78574 D49 -2.34242 -0.00170 0.00000 -0.14966 -0.14944 -2.49186 D50 1.78300 -0.00184 0.00000 -0.15188 -0.15109 1.63191 D51 -0.12641 -0.00214 0.00000 -0.15456 -0.15403 -0.28044 D52 -0.64896 -0.00186 0.00000 -0.14326 -0.14356 -0.79252 D53 -2.80673 -0.00199 0.00000 -0.14548 -0.14521 -2.95194 D54 1.56705 -0.00229 0.00000 -0.14816 -0.14814 1.41890 Item Value Threshold Converged? Maximum Force 0.008115 0.000450 NO RMS Force 0.001928 0.000300 NO Maximum Displacement 0.615558 0.001800 NO RMS Displacement 0.120782 0.001200 NO Predicted change in Energy=-7.713783D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.779136 -0.735138 -0.389571 2 6 0 0.779063 0.734957 -0.389245 3 6 0 1.981463 1.410995 0.059094 4 6 0 3.106723 0.718142 0.427343 5 6 0 3.106697 -0.718462 0.427263 6 6 0 1.981443 -1.411243 0.058824 7 1 0 1.971783 2.500860 0.071302 8 1 0 4.014396 1.237359 0.731175 9 1 0 4.014343 -1.237747 0.731061 10 1 0 1.971747 -2.501113 0.070815 11 16 0 -1.687750 0.000265 0.704182 12 8 0 -1.617270 -0.001001 2.126374 13 8 0 -2.889370 0.001249 -0.076878 14 6 0 -0.367919 -1.450800 -0.620880 15 1 0 -1.139852 -1.222075 -1.349275 16 1 0 -0.414393 -2.491817 -0.308618 17 6 0 -0.368000 1.450899 -0.619803 18 1 0 -0.413470 2.492146 -0.307890 19 1 0 -1.140599 1.222520 -1.347690 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.470095 0.000000 3 C 2.500556 1.450448 0.000000 4 C 2.863047 2.466800 1.371810 0.000000 5 C 2.466786 2.863038 2.436449 1.436604 0.000000 6 C 1.450420 2.500531 2.822238 2.436461 1.371819 7 H 3.479440 2.180161 1.089977 2.143114 3.432022 8 H 3.951420 3.460509 2.148175 1.088930 2.177502 9 H 3.460490 3.951415 3.405873 2.177503 1.088931 10 H 2.180125 3.479411 3.912137 3.432038 2.143130 11 S 2.796898 2.796519 3.983644 4.855817 4.855921 12 O 3.551295 3.551392 4.383863 5.071487 5.071251 13 O 3.754727 3.754105 5.072562 6.059811 6.060112 14 C 1.371645 2.479266 3.764549 4.228028 3.702414 15 H 2.200148 2.904112 4.319625 4.995419 4.630646 16 H 2.125320 3.441353 4.594266 4.821176 4.010534 17 C 2.479453 1.371672 2.445909 3.702317 4.228001 18 H 3.441561 2.125198 2.653162 4.009915 4.820791 19 H 2.904445 2.200327 3.429553 4.630863 4.995737 6 7 8 9 10 6 C 0.000000 7 H 3.912135 0.000000 8 H 3.405884 2.490809 0.000000 9 H 2.148182 4.310976 2.475106 0.000000 10 H 1.089979 5.001973 4.310993 2.490826 0.000000 11 S 3.983944 4.477242 5.834860 5.835002 4.477718 12 O 4.383409 4.833626 5.932602 5.932242 4.832900 13 O 5.073299 5.468165 7.059950 7.060391 5.469377 14 C 2.446030 4.644238 5.315913 4.591007 2.656244 15 H 3.429432 5.055745 6.078104 5.558216 3.651663 16 H 2.653806 5.546621 5.882355 4.718827 2.416138 17 C 3.764608 2.656055 4.590875 5.315879 4.644326 18 H 4.594184 2.415222 4.718065 5.881925 5.546648 19 H 4.319969 3.651659 5.558405 6.078449 5.056115 11 12 13 14 15 11 S 0.000000 12 O 1.423939 0.000000 13 O 1.433159 2.544124 0.000000 14 C 2.367136 3.348164 2.960085 0.000000 15 H 2.451732 3.714712 2.485222 1.085705 0.000000 16 H 2.976184 3.685141 3.520596 1.087834 1.794855 17 C 2.366224 3.348161 2.958642 2.901700 2.876225 18 H 2.976164 3.686538 3.519661 3.955611 3.925244 19 H 2.450196 3.713939 2.482875 2.876097 2.444596 16 17 18 19 16 H 0.000000 17 C 3.955250 0.000000 18 H 4.983963 1.087912 0.000000 19 H 3.924710 1.085765 1.794951 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 0.688017 -0.735054 -0.564636 2 6 0 0.687717 0.735041 -0.564271 3 6 0 1.854261 1.411224 -0.029712 4 6 0 2.949879 0.718509 0.419321 5 6 0 2.950056 -0.718095 0.419196 6 6 0 1.854650 -1.411013 -0.030068 7 1 0 1.843569 2.501088 -0.018208 8 1 0 3.832997 1.237837 0.788331 9 1 0 3.833295 -1.237269 0.788139 10 1 0 1.844259 -2.500885 -0.018846 11 16 0 -1.851936 -0.000030 0.346964 12 8 0 -1.885001 -0.001343 1.770518 13 8 0 -2.993615 0.000823 -0.519359 14 6 0 -0.439095 -1.450863 -0.878718 15 1 0 -1.156082 -1.222212 -1.661280 16 1 0 -0.507997 -2.491898 -0.570690 17 6 0 -0.439655 1.450837 -0.877563 18 1 0 -0.507817 2.492065 -0.569748 19 1 0 -1.157280 1.222383 -1.659681 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0149686 0.6714758 0.6227005 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 335.6111660426 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\llt15\Desktop\comlab3\Q3\Cheletropic\che_q3_llt15_pm6_TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999936 0.000392 -0.011331 -0.000137 Ang= 1.30 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.791401525271E-02 A.U. after 16 cycles NFock= 15 Conv=0.35D-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 0.000911705 0.011549333 -0.002025340 2 6 0.000948986 -0.011511143 -0.002048526 3 6 0.016676815 -0.006846427 0.006617450 4 6 -0.014031728 0.011531173 -0.004293435 5 6 -0.014036564 -0.011535609 -0.004304091 6 6 0.016683892 0.006832718 0.006626563 7 1 0.000123750 -0.000266243 -0.000159773 8 1 -0.000204578 0.000015133 -0.000133237 9 1 -0.000205675 -0.000015284 -0.000132483 10 1 0.000122964 0.000266383 -0.000156748 11 16 -0.004945924 -0.000043543 -0.002472084 12 8 0.004456539 0.000007810 -0.000422096 13 8 -0.000334666 -0.000009335 0.001347089 14 6 -0.003163768 -0.001372508 0.002607150 15 1 0.001514229 0.002303939 -0.000276323 16 1 -0.001459792 -0.000264238 -0.001522088 17 6 -0.003115806 0.001400141 0.002561809 18 1 -0.001497898 0.000228102 -0.001502307 19 1 0.001557520 -0.002270404 -0.000311531 ------------------------------------------------------------------- Cartesian Forces: Max 0.016683892 RMS 0.005658088 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016944850 RMS 0.002645480 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 --- -0.06351 0.00151 0.00350 0.00439 0.01142 Eigenvalues --- 0.01199 0.01313 0.01673 0.01789 0.02273 Eigenvalues --- 0.02520 0.02674 0.02756 0.02969 0.03037 Eigenvalues --- 0.03487 0.03585 0.03732 0.04691 0.05093 Eigenvalues --- 0.05335 0.05450 0.05642 0.06731 0.09323 Eigenvalues --- 0.10682 0.10913 0.11078 0.11316 0.11554 Eigenvalues --- 0.15048 0.15398 0.16183 0.24296 0.25645 Eigenvalues --- 0.25712 0.26174 0.26551 0.27041 0.27057 Eigenvalues --- 0.27798 0.28133 0.37202 0.39109 0.46365 Eigenvalues --- 0.49615 0.51284 0.52118 0.53434 0.54090 Eigenvalues --- 0.68443 Eigenvectors required to have negative eigenvalues: R16 R15 D24 D13 D21 1 -0.58423 -0.58312 -0.20754 0.20716 -0.19992 D10 A24 A35 A28 A29 1 0.19953 0.17488 0.12822 0.12789 0.07440 RFO step: Lambda0=8.096357490D-07 Lambda=-8.05948892D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.11278927 RMS(Int)= 0.00645357 Iteration 2 RMS(Cart)= 0.00751022 RMS(Int)= 0.00092946 Iteration 3 RMS(Cart)= 0.00002528 RMS(Int)= 0.00092924 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00092924 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77808 -0.00925 0.00000 -0.06862 -0.06979 2.70829 R2 2.74090 0.00320 0.00000 0.04584 0.04564 2.78653 R3 2.59203 0.00361 0.00000 0.01732 0.01692 2.60895 R4 2.74095 0.00319 0.00000 0.04576 0.04556 2.78651 R5 2.59208 0.00361 0.00000 0.01702 0.01668 2.60877 R6 2.59235 -0.01693 0.00000 -0.07793 -0.07770 2.51464 R7 2.05976 -0.00027 0.00000 0.00036 0.00036 2.06012 R8 2.71479 0.00349 0.00000 0.05328 0.05372 2.76850 R9 2.05778 -0.00020 0.00000 0.00232 0.00232 2.06010 R10 2.59236 -0.01694 0.00000 -0.07795 -0.07773 2.51463 R11 2.05778 -0.00020 0.00000 0.00232 0.00232 2.06010 R12 2.05976 -0.00027 0.00000 0.00036 0.00036 2.06012 R13 2.69085 -0.00020 0.00000 0.00235 0.00235 2.69321 R14 2.70828 -0.00045 0.00000 -0.00240 -0.00240 2.70588 R15 4.47324 -0.00146 0.00000 -0.06338 -0.06290 4.41034 R16 4.47152 -0.00137 0.00000 -0.05782 -0.05741 4.41410 R17 2.05169 -0.00041 0.00000 0.00181 0.00181 2.05349 R18 2.05571 -0.00012 0.00000 -0.00534 -0.00534 2.05037 R19 2.05585 -0.00015 0.00000 -0.00566 -0.00566 2.05019 R20 2.05180 -0.00042 0.00000 0.00154 0.00154 2.05334 A1 2.05569 -0.00073 0.00000 0.00598 0.00625 2.06194 A2 2.11970 -0.00005 0.00000 -0.02199 -0.02454 2.09516 A3 2.09686 0.00073 0.00000 0.01605 0.01825 2.11510 A4 2.05569 -0.00074 0.00000 0.00600 0.00622 2.06192 A5 2.11993 -0.00008 0.00000 -0.02259 -0.02508 2.09486 A6 2.09662 0.00077 0.00000 0.01664 0.01883 2.11544 A7 2.12653 -0.00010 0.00000 -0.01174 -0.01224 2.11429 A8 2.05120 0.00011 0.00000 -0.01703 -0.01681 2.03439 A9 2.10516 -0.00001 0.00000 0.02902 0.02925 2.13440 A10 2.10022 0.00084 0.00000 0.00639 0.00651 2.10673 A11 2.11509 -0.00055 0.00000 0.01957 0.01950 2.13459 A12 2.06786 -0.00029 0.00000 -0.02594 -0.02601 2.04185 A13 2.10022 0.00084 0.00000 0.00638 0.00650 2.10673 A14 2.06786 -0.00029 0.00000 -0.02594 -0.02601 2.04185 A15 2.11508 -0.00055 0.00000 0.01957 0.01951 2.13459 A16 2.12653 -0.00010 0.00000 -0.01175 -0.01226 2.11427 A17 2.05119 0.00011 0.00000 -0.01698 -0.01675 2.03443 A18 2.10517 -0.00001 0.00000 0.02897 0.02921 2.13438 A19 2.19669 0.00069 0.00000 0.00206 0.00262 2.19932 A20 2.13051 -0.00075 0.00000 -0.04651 -0.04752 2.08299 A21 2.13151 -0.00077 0.00000 -0.04745 -0.04846 2.08305 A22 1.73436 0.00070 0.00000 0.05861 0.05931 1.79367 A23 1.73379 0.00072 0.00000 0.05927 0.05999 1.79378 A24 1.31978 -0.00114 0.00000 -0.02122 -0.02562 1.29417 A25 1.62285 0.00059 0.00000 -0.05274 -0.05554 1.56731 A26 2.21155 -0.00081 0.00000 -0.03799 -0.03774 2.17381 A27 2.07901 0.00039 0.00000 0.03071 0.03134 2.11036 A28 1.42021 -0.00020 0.00000 0.04851 0.04824 1.46845 A29 1.98463 -0.00043 0.00000 0.00799 0.01039 1.99502 A30 1.94315 0.00032 0.00000 0.00410 0.00356 1.94671 A31 1.62320 0.00059 0.00000 -0.05372 -0.05650 1.56670 A32 2.07867 0.00040 0.00000 0.03140 0.03195 2.11062 A33 2.21174 -0.00081 0.00000 -0.03795 -0.03765 2.17409 A34 1.98562 -0.00046 0.00000 0.00668 0.00918 1.99480 A35 1.41950 -0.00017 0.00000 0.04934 0.04899 1.46849 A36 1.94312 0.00031 0.00000 0.00384 0.00334 1.94647 D1 0.00030 -0.00001 0.00000 -0.00035 -0.00037 -0.00007 D2 -2.98300 0.00028 0.00000 -0.00237 -0.00199 -2.98499 D3 2.98366 -0.00030 0.00000 0.00152 0.00108 2.98474 D4 0.00035 -0.00001 0.00000 -0.00050 -0.00053 -0.00018 D5 -0.04145 0.00003 0.00000 0.01794 0.01770 -0.02375 D6 3.12621 0.00002 0.00000 0.00656 0.00645 3.13266 D7 -3.02696 0.00040 0.00000 0.01968 0.02027 -3.00668 D8 0.14070 0.00039 0.00000 0.00830 0.00903 0.14973 D9 -0.72034 -0.00027 0.00000 -0.08500 -0.08350 -0.80383 D10 0.70137 -0.00003 0.00000 -0.06152 -0.06119 0.64018 D11 -2.80316 -0.00029 0.00000 -0.07082 -0.06950 -2.87265 D12 2.25934 -0.00070 0.00000 -0.08409 -0.08322 2.17611 D13 -2.60214 -0.00047 0.00000 -0.06061 -0.06092 -2.66306 D14 0.17652 -0.00073 0.00000 -0.06991 -0.06922 0.10729 D15 0.04103 -0.00002 0.00000 -0.01747 -0.01719 0.02384 D16 -3.12651 -0.00002 0.00000 -0.00636 -0.00624 -3.13276 D17 3.02653 -0.00039 0.00000 -0.01917 -0.01971 3.00682 D18 -0.14101 -0.00038 0.00000 -0.00807 -0.00877 -0.14978 D19 0.72026 0.00027 0.00000 0.08452 0.08292 0.80318 D20 2.80437 0.00026 0.00000 0.06840 0.06703 2.87140 D21 -0.70081 -0.00001 0.00000 0.06075 0.06038 -0.64043 D22 -2.25939 0.00070 0.00000 0.08352 0.08254 -2.17685 D23 -0.17527 0.00069 0.00000 0.06740 0.06665 -0.10863 D24 2.60272 0.00043 0.00000 0.05974 0.06000 2.66273 D25 -0.04226 -0.00001 0.00000 0.01813 0.01787 -0.02439 D26 3.10620 -0.00004 0.00000 0.01657 0.01651 3.12272 D27 3.12607 -0.00001 0.00000 0.00738 0.00701 3.13308 D28 -0.00865 -0.00004 0.00000 0.00582 0.00565 -0.00300 D29 0.00010 0.00000 0.00000 -0.00014 -0.00014 -0.00005 D30 -3.13488 -0.00003 0.00000 -0.00165 -0.00142 -3.13629 D31 3.13500 0.00003 0.00000 0.00155 0.00131 3.13632 D32 0.00003 0.00000 0.00000 0.00004 0.00004 0.00007 D33 0.04228 0.00001 0.00000 -0.01812 -0.01786 0.02442 D34 -3.12617 0.00002 0.00000 -0.00709 -0.00668 -3.13286 D35 -3.10611 0.00004 0.00000 -0.01674 -0.01670 -3.12281 D36 0.00862 0.00005 0.00000 -0.00571 -0.00552 0.00310 D37 -1.28696 0.00150 0.00000 0.17414 0.17352 -1.11344 D38 2.78498 0.00240 0.00000 0.20701 0.20689 2.99187 D39 0.87230 0.00213 0.00000 0.18257 0.18204 1.05435 D40 2.49132 0.00032 0.00000 0.14825 0.14790 2.63922 D41 0.28007 0.00122 0.00000 0.18112 0.18127 0.46134 D42 -1.63260 0.00095 0.00000 0.15668 0.15642 -1.47618 D43 0.79270 -0.00011 0.00000 0.10330 0.10350 0.89620 D44 -1.41854 0.00079 0.00000 0.13616 0.13687 -1.28167 D45 2.95197 0.00052 0.00000 0.11173 0.11202 3.06399 D46 1.28603 -0.00149 0.00000 -0.17350 -0.17287 1.11316 D47 -0.87339 -0.00212 0.00000 -0.18165 -0.18114 -1.05454 D48 -2.78574 -0.00240 0.00000 -0.20620 -0.20606 -2.99179 D49 -2.49186 -0.00031 0.00000 -0.14777 -0.14742 -2.63928 D50 1.63191 -0.00095 0.00000 -0.15592 -0.15570 1.47621 D51 -0.28044 -0.00122 0.00000 -0.18047 -0.18061 -0.46105 D52 -0.79252 0.00009 0.00000 -0.10364 -0.10390 -0.89642 D53 -2.95194 -0.00054 0.00000 -0.11179 -0.11217 -3.06411 D54 1.41890 -0.00081 0.00000 -0.13634 -0.13709 1.28182 Item Value Threshold Converged? Maximum Force 0.016945 0.000450 NO RMS Force 0.002645 0.000300 NO Maximum Displacement 0.712117 0.001800 NO RMS Displacement 0.115141 0.001200 NO Predicted change in Energy=-6.369322D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.772583 -0.716167 -0.421094 2 6 0 0.772958 0.716998 -0.421038 3 6 0 1.974791 1.412084 0.075720 4 6 0 3.042026 0.732273 0.487557 5 6 0 3.041667 -0.732756 0.487428 6 6 0 1.974083 -1.411959 0.075521 7 1 0 1.944079 2.501815 0.072270 8 1 0 3.946600 1.226763 0.842064 9 1 0 3.945972 -1.227752 0.841909 10 1 0 1.942781 -2.501673 0.072080 11 16 0 -1.562638 -0.000782 0.747431 12 8 0 -1.240433 -0.001347 2.135715 13 8 0 -2.881234 -0.000855 0.189207 14 6 0 -0.389817 -1.407069 -0.699539 15 1 0 -1.133463 -1.094049 -1.427443 16 1 0 -0.480038 -2.462974 -0.466789 17 6 0 -0.389152 1.408116 -0.699669 18 1 0 -0.479854 2.463677 -0.465996 19 1 0 -1.132738 1.095653 -1.427750 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.433165 0.000000 3 C 2.494310 1.474556 0.000000 4 C 2.841478 2.444268 1.330693 0.000000 5 C 2.444265 2.841503 2.430652 1.465030 0.000000 6 C 1.474570 2.494340 2.824044 2.430640 1.330684 7 H 3.459945 2.190992 1.090169 2.123494 3.440858 8 H 3.930003 3.453590 2.123595 1.090160 2.187324 9 H 3.453592 3.930026 3.382505 2.187324 1.090159 10 H 2.191031 3.459985 3.913890 3.440839 2.123472 11 S 2.707487 2.708419 3.867918 4.669886 4.669370 12 O 3.331738 3.332679 4.071736 4.646943 4.646310 13 O 3.772866 3.773703 5.058681 5.975910 5.975397 14 C 1.380599 2.437472 3.760322 4.214681 3.693058 15 H 2.188274 2.815525 4.266315 4.943418 4.607491 16 H 2.149996 3.418233 4.619153 4.850291 4.038142 17 C 2.437173 1.380500 2.487865 3.693136 4.214624 18 H 3.417897 2.149987 2.724809 4.038645 4.850496 19 H 2.815367 2.188270 3.466595 4.607504 4.943343 6 7 8 9 10 6 C 0.000000 7 H 3.913891 0.000000 8 H 3.382494 2.495682 0.000000 9 H 2.123589 4.302278 2.454516 0.000000 10 H 1.090169 5.003489 4.302256 2.495654 0.000000 11 S 3.866689 4.360722 5.645133 5.644393 4.358729 12 O 4.070300 4.545849 5.485171 5.484233 4.543465 13 O 5.057494 5.436973 6.967968 6.967212 5.434973 14 C 2.487723 4.617590 5.302653 4.605137 2.689716 15 H 3.466527 4.964941 6.028587 5.564935 3.700440 16 H 2.724233 5.551221 5.909516 4.777869 2.482324 17 C 3.760137 2.689988 4.605277 5.302600 4.617354 18 H 4.619048 2.483271 4.778542 5.909755 5.550981 19 H 4.266178 3.700561 5.564972 6.028503 4.964782 11 12 13 14 15 11 S 0.000000 12 O 1.425184 0.000000 13 O 1.431890 2.545804 0.000000 14 C 2.333853 3.276930 2.995741 0.000000 15 H 2.471740 3.728477 2.619797 1.086662 0.000000 16 H 2.951057 3.662081 3.501157 1.085010 1.795488 17 C 2.335842 3.278821 2.997627 2.815185 2.710070 18 H 2.952691 3.663840 3.502833 3.878830 3.742860 19 H 2.473539 3.730052 2.621854 2.710321 2.189702 16 17 18 19 16 H 0.000000 17 C 3.879153 0.000000 18 H 4.926651 1.084914 0.000000 19 H 3.743432 1.086579 1.795193 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 0.642469 -0.715548 -0.627888 2 6 0 0.643247 0.717616 -0.626482 3 6 0 1.808165 1.411836 -0.047396 4 6 0 2.844269 0.731283 0.436422 5 6 0 2.843502 -0.733745 0.434915 6 6 0 1.806668 -1.412206 -0.050251 7 1 0 1.778074 2.501580 -0.051949 8 1 0 3.722386 1.225139 0.852914 9 1 0 3.721072 -1.229375 0.850450 10 1 0 1.775367 -2.501905 -0.056847 11 16 0 -1.767563 -0.000406 0.377497 12 8 0 -1.541852 -0.002334 1.784693 13 8 0 -3.044530 0.000483 -0.270318 14 6 0 -0.498162 -1.405795 -0.986458 15 1 0 -1.189757 -1.091860 -1.763617 16 1 0 -0.604517 -2.461878 -0.761458 17 6 0 -0.496688 1.409389 -0.983942 18 1 0 -0.602985 2.464770 -0.756105 19 1 0 -1.188389 1.097841 -1.761850 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9935453 0.7068926 0.6621592 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 338.1833387625 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\llt15\Desktop\comlab3\Q3\Cheletropic\che_q3_llt15_pm6_TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999880 -0.000459 -0.015511 0.000124 Ang= -1.78 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.692145271836E-02 A.U. after 16 cycles NFock= 15 Conv=0.79D-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 0.007680533 -0.018733042 -0.000990371 2 6 0.007620028 0.018644033 -0.000965004 3 6 -0.029567823 0.009724641 -0.010972784 4 6 0.022112020 -0.020746579 0.008631265 5 6 0.022131403 0.020743804 0.008650889 6 6 -0.029583421 -0.009697644 -0.010980507 7 1 -0.000330541 0.000241566 -0.000182985 8 1 0.000416869 -0.000160541 0.000088575 9 1 0.000418666 0.000160520 0.000086947 10 1 -0.000329033 -0.000241255 -0.000190500 11 16 -0.008938660 0.000057027 -0.003999991 12 8 0.003698865 -0.000003729 -0.000726167 13 8 0.000779334 0.000004001 0.000903547 14 6 0.001330663 0.001230459 0.005878134 15 1 0.000668473 0.000070680 -0.000640319 16 1 -0.000027312 0.000349978 0.000049342 17 6 0.001280567 -0.001216615 0.005916552 18 1 0.000000675 -0.000302266 0.000042198 19 1 0.000638696 -0.000125037 -0.000598821 ------------------------------------------------------------------- Cartesian Forces: Max 0.029583421 RMS 0.009528811 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.027568470 RMS 0.004267585 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 --- -0.06333 -0.00414 0.00342 0.00439 0.01141 Eigenvalues --- 0.01199 0.01312 0.01682 0.01783 0.02272 Eigenvalues --- 0.02594 0.02691 0.02748 0.02972 0.03024 Eigenvalues --- 0.03474 0.03564 0.03705 0.04675 0.05085 Eigenvalues --- 0.05345 0.05447 0.05660 0.06727 0.10036 Eigenvalues --- 0.10393 0.10912 0.11246 0.11366 0.11491 Eigenvalues --- 0.15040 0.15416 0.16173 0.25644 0.25702 Eigenvalues --- 0.25777 0.26164 0.26769 0.27007 0.27283 Eigenvalues --- 0.27918 0.28133 0.36732 0.39102 0.46608 Eigenvalues --- 0.49616 0.51284 0.52062 0.53442 0.54096 Eigenvalues --- 0.69026 Eigenvectors required to have negative eigenvalues: R16 R15 D24 D13 D21 1 -0.58504 -0.58441 -0.20301 0.20260 -0.19797 D10 A24 A35 A28 A29 1 0.19753 0.17203 0.12707 0.12671 0.07710 RFO step: Lambda0=1.659771272D-04 Lambda=-1.17526104D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.672 Iteration 1 RMS(Cart)= 0.07642721 RMS(Int)= 0.00539507 Iteration 2 RMS(Cart)= 0.00509285 RMS(Int)= 0.00147515 Iteration 3 RMS(Cart)= 0.00002044 RMS(Int)= 0.00147500 Iteration 4 RMS(Cart)= 0.00000009 RMS(Int)= 0.00147500 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70829 0.01309 0.00000 0.07188 0.07105 2.77934 R2 2.78653 -0.00839 0.00000 -0.06401 -0.06411 2.72242 R3 2.60895 -0.00159 0.00000 -0.00280 -0.00308 2.60588 R4 2.78651 -0.00838 0.00000 -0.06395 -0.06406 2.72245 R5 2.60877 -0.00158 0.00000 -0.00280 -0.00308 2.60569 R6 2.51464 0.02755 0.00000 0.08103 0.08115 2.59580 R7 2.06012 0.00025 0.00000 -0.00224 -0.00224 2.05788 R8 2.76850 -0.00763 0.00000 -0.05679 -0.05656 2.71194 R9 2.06010 0.00030 0.00000 -0.00176 -0.00176 2.05835 R10 2.51463 0.02757 0.00000 0.08106 0.08118 2.59580 R11 2.06010 0.00030 0.00000 -0.00176 -0.00176 2.05834 R12 2.06012 0.00025 0.00000 -0.00225 -0.00225 2.05787 R13 2.69321 0.00013 0.00000 0.00015 0.00015 2.69336 R14 2.70588 -0.00107 0.00000 -0.00973 -0.00973 2.69615 R15 4.41034 0.00036 0.00000 0.03407 0.03445 4.44479 R16 4.41410 0.00027 0.00000 0.03814 0.03847 4.45258 R17 2.05349 -0.00001 0.00000 0.00388 0.00388 2.05737 R18 2.05037 -0.00033 0.00000 -0.00542 -0.00542 2.04495 R19 2.05019 -0.00029 0.00000 -0.00546 -0.00546 2.04474 R20 2.05334 0.00000 0.00000 0.00369 0.00369 2.05703 A1 2.06194 0.00167 0.00000 0.00250 0.00282 2.06476 A2 2.09516 -0.00136 0.00000 -0.03437 -0.03597 2.05919 A3 2.11510 -0.00048 0.00000 0.02870 0.02983 2.14493 A4 2.06192 0.00168 0.00000 0.00243 0.00275 2.06466 A5 2.09486 -0.00131 0.00000 -0.03396 -0.03556 2.05929 A6 2.11544 -0.00054 0.00000 0.02837 0.02952 2.14496 A7 2.11429 -0.00005 0.00000 -0.00179 -0.00213 2.11216 A8 2.03439 -0.00036 0.00000 0.01957 0.01973 2.05413 A9 2.13440 0.00041 0.00000 -0.01771 -0.01755 2.11685 A10 2.10673 -0.00164 0.00000 -0.00053 -0.00053 2.10621 A11 2.13459 0.00116 0.00000 -0.01828 -0.01828 2.11631 A12 2.04185 0.00047 0.00000 0.01880 0.01880 2.06065 A13 2.10673 -0.00164 0.00000 -0.00054 -0.00054 2.10619 A14 2.04185 0.00047 0.00000 0.01881 0.01881 2.06066 A15 2.13459 0.00116 0.00000 -0.01828 -0.01828 2.11631 A16 2.11427 -0.00005 0.00000 -0.00181 -0.00215 2.11212 A17 2.03443 -0.00036 0.00000 0.01959 0.01975 2.05419 A18 2.13438 0.00041 0.00000 -0.01771 -0.01755 2.11683 A19 2.19932 0.00138 0.00000 0.02021 0.02456 2.22388 A20 2.08299 -0.00248 0.00000 -0.09846 -0.10530 1.97769 A21 2.08305 -0.00246 0.00000 -0.09894 -0.10574 1.97730 A22 1.79367 0.00115 0.00000 0.10290 0.10308 1.89675 A23 1.79378 0.00113 0.00000 0.10335 0.10353 1.89731 A24 1.29417 0.00145 0.00000 -0.03658 -0.03888 1.25529 A25 1.56731 0.00270 0.00000 0.01576 0.01628 1.58359 A26 2.17381 -0.00007 0.00000 -0.03035 -0.03083 2.14298 A27 2.11036 -0.00083 0.00000 0.02396 0.02440 2.13476 A28 1.46845 -0.00185 0.00000 0.00631 0.00722 1.47568 A29 1.99502 0.00002 0.00000 -0.01926 -0.02034 1.97468 A30 1.94671 0.00051 0.00000 0.00136 0.00127 1.94798 A31 1.56670 0.00270 0.00000 0.01479 0.01533 1.58203 A32 2.11062 -0.00082 0.00000 0.02427 0.02472 2.13535 A33 2.17409 -0.00008 0.00000 -0.03060 -0.03106 2.14303 A34 1.99480 0.00004 0.00000 -0.01975 -0.02080 1.97400 A35 1.46849 -0.00188 0.00000 0.00556 0.00641 1.47490 A36 1.94647 0.00053 0.00000 0.00206 0.00198 1.94844 D1 -0.00007 0.00001 0.00000 -0.00012 -0.00013 -0.00020 D2 -2.98499 0.00125 0.00000 0.01955 0.01854 -2.96645 D3 2.98474 -0.00123 0.00000 -0.01990 -0.01892 2.96582 D4 -0.00018 0.00001 0.00000 -0.00023 -0.00025 -0.00043 D5 -0.02375 -0.00042 0.00000 0.00624 0.00623 -0.01752 D6 3.13266 -0.00038 0.00000 0.00165 0.00158 3.13425 D7 -3.00668 0.00091 0.00000 0.03222 0.03233 -2.97436 D8 0.14973 0.00095 0.00000 0.02763 0.02768 0.17741 D9 -0.80383 0.00235 0.00000 -0.03044 -0.03152 -0.83536 D10 0.64018 0.00198 0.00000 -0.00905 -0.00967 0.63051 D11 -2.87265 0.00076 0.00000 -0.02557 -0.02634 -2.89899 D12 2.17611 0.00127 0.00000 -0.05346 -0.05407 2.12204 D13 -2.66306 0.00090 0.00000 -0.03207 -0.03222 -2.69528 D14 0.10729 -0.00032 0.00000 -0.04859 -0.04889 0.05840 D15 0.02384 0.00041 0.00000 -0.00607 -0.00604 0.01780 D16 -3.13276 0.00037 0.00000 -0.00153 -0.00146 -3.13422 D17 3.00682 -0.00091 0.00000 -0.03187 -0.03194 2.97488 D18 -0.14978 -0.00095 0.00000 -0.02734 -0.02736 -0.17714 D19 0.80318 -0.00234 0.00000 0.02971 0.03076 0.83394 D20 2.87140 -0.00073 0.00000 0.02367 0.02442 2.89582 D21 -0.64043 -0.00193 0.00000 0.00984 0.01045 -0.62999 D22 -2.17685 -0.00126 0.00000 0.05260 0.05317 -2.12368 D23 -0.10863 0.00035 0.00000 0.04655 0.04683 -0.06180 D24 2.66273 -0.00085 0.00000 0.03273 0.03285 2.69558 D25 -0.02439 -0.00038 0.00000 0.00633 0.00631 -0.01808 D26 3.12272 -0.00017 0.00000 0.00834 0.00830 3.13101 D27 3.13308 -0.00033 0.00000 0.00120 0.00123 3.13431 D28 -0.00300 -0.00013 0.00000 0.00320 0.00322 0.00022 D29 -0.00005 0.00000 0.00000 -0.00001 -0.00002 -0.00006 D30 -3.13629 0.00019 0.00000 0.00200 0.00203 -3.13426 D31 3.13632 -0.00019 0.00000 -0.00203 -0.00206 3.13426 D32 0.00007 0.00000 0.00000 -0.00001 -0.00001 0.00006 D33 0.02442 0.00038 0.00000 -0.00637 -0.00635 0.01807 D34 -3.13286 0.00032 0.00000 -0.00119 -0.00121 -3.13406 D35 -3.12281 0.00018 0.00000 -0.00838 -0.00835 -3.13116 D36 0.00310 0.00012 0.00000 -0.00320 -0.00320 -0.00010 D37 -1.11344 0.00082 0.00000 0.17030 0.16661 -0.94683 D38 2.99187 0.00110 0.00000 0.20338 0.19998 -3.09134 D39 1.05435 0.00136 0.00000 0.20031 0.19675 1.25110 D40 2.63922 0.00000 0.00000 0.12058 0.12147 2.76069 D41 0.46134 0.00027 0.00000 0.15366 0.15484 0.61618 D42 -1.47618 0.00053 0.00000 0.15058 0.15161 -1.32457 D43 0.89620 -0.00117 0.00000 0.04374 0.04532 0.94153 D44 -1.28167 -0.00090 0.00000 0.07682 0.07869 -1.20298 D45 3.06399 -0.00063 0.00000 0.07374 0.07546 3.13945 D46 1.11316 -0.00082 0.00000 -0.16966 -0.16595 0.94721 D47 -1.05454 -0.00136 0.00000 -0.19935 -0.19579 -1.25033 D48 -2.99179 -0.00110 0.00000 -0.20283 -0.19942 3.09197 D49 -2.63928 0.00000 0.00000 -0.11990 -0.12078 -2.76006 D50 1.47621 -0.00053 0.00000 -0.14959 -0.15063 1.32558 D51 -0.46105 -0.00028 0.00000 -0.15307 -0.15426 -0.61530 D52 -0.89642 0.00119 0.00000 -0.04366 -0.04523 -0.94164 D53 -3.06411 0.00066 0.00000 -0.07335 -0.07508 -3.13919 D54 1.28182 0.00091 0.00000 -0.07683 -0.07870 1.20311 Item Value Threshold Converged? Maximum Force 0.027568 0.000450 NO RMS Force 0.004268 0.000300 NO Maximum Displacement 0.451716 0.001800 NO RMS Displacement 0.077277 0.001200 NO Predicted change in Energy=-8.135548D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.788438 -0.734841 -0.447325 2 6 0 0.788990 0.735923 -0.447545 3 6 0 1.947552 1.418485 0.069505 4 6 0 3.034417 0.717300 0.532041 5 6 0 3.033916 -0.717799 0.532088 6 6 0 1.946517 -1.418236 0.069661 7 1 0 1.934598 2.507388 0.071164 8 1 0 3.916259 1.229483 0.914724 9 1 0 3.915369 -1.230583 0.914853 10 1 0 1.932718 -2.507125 0.071605 11 16 0 -1.558700 -0.001496 0.765107 12 8 0 -1.001396 -0.001752 2.076895 13 8 0 -2.940610 -0.002279 0.410272 14 6 0 -0.393441 -1.381471 -0.741586 15 1 0 -1.104614 -1.005037 -1.474953 16 1 0 -0.538409 -2.436790 -0.551024 17 6 0 -0.392130 1.383426 -0.742470 18 1 0 -0.537863 2.438153 -0.549864 19 1 0 -1.103439 1.007246 -1.475565 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.470764 0.000000 3 C 2.499494 1.440659 0.000000 4 C 2.848209 2.449874 1.373636 0.000000 5 C 2.449839 2.848277 2.440876 1.435099 0.000000 6 C 1.440642 2.499555 2.836721 2.440868 1.373640 7 H 3.477723 2.172456 1.088981 2.150913 3.438427 8 H 3.936623 3.446620 2.150796 1.089230 2.171830 9 H 3.446590 3.936689 3.406534 2.171835 1.089227 10 H 2.172477 3.477785 3.925638 3.438409 2.150899 11 S 2.741686 2.743348 3.846298 4.654859 4.653977 12 O 3.180033 3.181579 3.839659 4.380798 4.379828 13 O 3.895885 3.897525 5.101845 6.019433 6.018452 14 C 1.378970 2.442940 3.738698 4.216299 3.716111 15 H 2.170869 2.769882 4.192198 4.911828 4.608486 16 H 2.160534 3.440756 4.629060 4.887371 4.109691 17 C 2.442930 1.378871 2.476821 3.716090 4.216329 18 H 3.440563 2.160693 2.756923 4.110114 4.887561 19 H 2.769719 2.170651 3.444547 4.608298 4.911635 6 7 8 9 10 6 C 0.000000 7 H 3.925642 0.000000 8 H 3.406528 2.504319 0.000000 9 H 2.150801 4.313663 2.460065 0.000000 10 H 1.088977 5.014513 4.313643 2.504302 0.000000 11 S 3.844131 4.356510 5.613632 5.612353 4.353059 12 O 3.837396 4.351873 5.200952 5.199514 4.348231 13 O 5.099506 5.493730 6.984866 6.983393 5.489834 14 C 2.476868 4.604730 5.304144 4.618701 2.709131 15 H 3.444701 4.895346 5.992729 5.564375 3.724714 16 H 2.756366 5.563072 5.952649 4.841474 2.549330 17 C 3.738735 2.709050 4.618680 5.304178 4.604782 18 H 4.629005 2.550202 4.842014 5.952838 5.562891 19 H 4.192007 3.724575 5.564192 5.992530 4.895180 11 12 13 14 15 11 S 0.000000 12 O 1.425264 0.000000 13 O 1.426739 2.556988 0.000000 14 C 2.352081 3.196416 3.117213 0.000000 15 H 2.496229 3.692271 2.816111 1.088713 0.000000 16 H 2.950229 3.612441 3.552676 1.082141 1.795592 17 C 2.356201 3.199804 3.121497 2.764897 2.597869 18 H 2.953496 3.614949 3.556791 3.827158 3.610063 19 H 2.499086 3.694382 2.819701 2.597843 2.012284 16 17 18 19 16 H 0.000000 17 C 3.827806 0.000000 18 H 4.874943 1.082027 0.000000 19 H 3.610460 1.088531 1.795631 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 0.648318 -0.733501 -0.667071 2 6 0 0.649750 0.737259 -0.664373 3 6 0 1.770328 1.417993 -0.067376 4 6 0 2.822320 0.715139 0.467586 5 6 0 2.820971 -0.719956 0.464788 6 6 0 1.767612 -1.418722 -0.072846 7 1 0 1.757932 2.506900 -0.064482 8 1 0 3.675995 1.225952 0.911131 9 1 0 3.673648 -1.234108 0.906383 10 1 0 1.753071 -2.507601 -0.073990 11 16 0 -1.776362 -0.000780 0.382164 12 8 0 -1.310784 -0.003947 1.729236 13 8 0 -3.130533 0.000115 -0.067061 14 6 0 -0.510853 -1.378712 -1.043345 15 1 0 -1.169574 -1.000363 -1.823239 16 1 0 -0.669231 -2.434289 -0.865293 17 6 0 -0.507855 1.386179 -1.038723 18 1 0 -0.665893 2.440641 -0.854553 19 1 0 -1.167174 1.011917 -1.819828 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9953319 0.7130552 0.6703382 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 338.5696120357 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\llt15\Desktop\comlab3\Q3\Cheletropic\che_q3_llt15_pm6_TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999963 -0.000532 -0.008616 0.000085 Ang= -0.99 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.554429803788E-02 A.U. after 18 cycles NFock= 17 Conv=0.90D-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 -0.004695741 0.009689076 -0.002744481 2 6 -0.004799630 -0.009669417 -0.002696550 3 6 0.016706137 -0.005446823 0.007296180 4 6 -0.012291333 0.012051959 -0.005210237 5 6 -0.012298224 -0.012036584 -0.005195351 6 6 0.016685497 0.005449302 0.007279204 7 1 0.000640220 -0.000060020 0.000201925 8 1 -0.000387474 0.000515282 -0.000335989 9 1 -0.000386500 -0.000514964 -0.000338086 10 1 0.000641243 0.000058822 0.000194022 11 16 0.000337046 0.000089450 -0.004291564 12 8 0.000271568 -0.000009757 0.000152175 13 8 0.000882058 -0.000002037 -0.000520072 14 6 -0.001435300 0.000147723 0.001654599 15 1 -0.000107955 -0.001296950 0.000237732 16 1 0.000903272 0.000039374 0.001154051 17 6 -0.001453989 -0.000270046 0.001807484 18 1 0.000956664 -0.000001873 0.001085879 19 1 -0.000167560 0.001267483 0.000269080 ------------------------------------------------------------------- Cartesian Forces: Max 0.016706137 RMS 0.005390967 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015886552 RMS 0.002478378 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 --- -0.06329 0.00104 0.00339 0.00439 0.01141 Eigenvalues --- 0.01198 0.01310 0.01682 0.01773 0.02272 Eigenvalues --- 0.02581 0.02686 0.02754 0.02971 0.03022 Eigenvalues --- 0.03475 0.03561 0.03647 0.04693 0.05067 Eigenvalues --- 0.05411 0.05449 0.05643 0.06720 0.10127 Eigenvalues --- 0.10347 0.10911 0.11342 0.11459 0.11570 Eigenvalues --- 0.15010 0.15422 0.16075 0.25644 0.25707 Eigenvalues --- 0.26159 0.26213 0.26926 0.26989 0.27648 Eigenvalues --- 0.28133 0.29191 0.36558 0.39125 0.47391 Eigenvalues --- 0.49616 0.51284 0.52015 0.53441 0.54093 Eigenvalues --- 0.69867 Eigenvectors required to have negative eigenvalues: R16 R15 D24 D13 D21 1 -0.58552 -0.58503 -0.20388 0.20346 -0.19902 D10 A24 A35 A28 A29 1 0.19855 0.16761 0.12694 0.12654 0.07728 RFO step: Lambda0=2.903119224D-05 Lambda=-2.79085546D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04539862 RMS(Int)= 0.00084954 Iteration 2 RMS(Cart)= 0.00105081 RMS(Int)= 0.00025968 Iteration 3 RMS(Cart)= 0.00000022 RMS(Int)= 0.00025968 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77934 -0.00567 0.00000 -0.02009 -0.02024 2.75910 R2 2.72242 0.00551 0.00000 0.02784 0.02781 2.75023 R3 2.60588 0.00059 0.00000 -0.00270 -0.00278 2.60310 R4 2.72245 0.00554 0.00000 0.02787 0.02785 2.75030 R5 2.60569 0.00053 0.00000 -0.00244 -0.00245 2.60324 R6 2.59580 -0.01589 0.00000 -0.03279 -0.03276 2.56304 R7 2.05788 -0.00007 0.00000 0.00124 0.00124 2.05912 R8 2.71194 0.00476 0.00000 0.02023 0.02028 2.73222 R9 2.05835 -0.00019 0.00000 0.00055 0.00055 2.05889 R10 2.59580 -0.01587 0.00000 -0.03276 -0.03274 2.56306 R11 2.05834 -0.00019 0.00000 0.00055 0.00055 2.05889 R12 2.05787 -0.00007 0.00000 0.00125 0.00125 2.05912 R13 2.69336 0.00025 0.00000 -0.00031 -0.00031 2.69304 R14 2.69615 -0.00072 0.00000 0.00023 0.00023 2.69637 R15 4.44479 -0.00219 0.00000 0.01844 0.01854 4.46333 R16 4.45258 -0.00231 0.00000 0.00436 0.00437 4.45695 R17 2.05737 -0.00054 0.00000 -0.00284 -0.00284 2.05453 R18 2.04495 0.00004 0.00000 0.00102 0.00102 2.04596 R19 2.04474 0.00006 0.00000 0.00154 0.00154 2.04628 R20 2.05703 -0.00051 0.00000 -0.00219 -0.00219 2.05483 A1 2.06476 -0.00138 0.00000 -0.00516 -0.00503 2.05973 A2 2.05919 0.00136 0.00000 0.02825 0.02758 2.08677 A3 2.14493 -0.00001 0.00000 -0.02506 -0.02461 2.12032 A4 2.06466 -0.00137 0.00000 -0.00505 -0.00498 2.05968 A5 2.05929 0.00139 0.00000 0.02844 0.02782 2.08712 A6 2.14496 -0.00005 0.00000 -0.02533 -0.02487 2.12010 A7 2.11216 0.00038 0.00000 0.00601 0.00591 2.11807 A8 2.05413 0.00049 0.00000 -0.00826 -0.00822 2.04590 A9 2.11685 -0.00088 0.00000 0.00218 0.00222 2.11907 A10 2.10621 0.00099 0.00000 -0.00111 -0.00114 2.10507 A11 2.11631 -0.00120 0.00000 0.00521 0.00522 2.12152 A12 2.06065 0.00021 0.00000 -0.00409 -0.00408 2.05657 A13 2.10619 0.00099 0.00000 -0.00109 -0.00113 2.10506 A14 2.06066 0.00021 0.00000 -0.00410 -0.00408 2.05658 A15 2.11631 -0.00120 0.00000 0.00520 0.00522 2.12153 A16 2.11212 0.00039 0.00000 0.00606 0.00594 2.11806 A17 2.05419 0.00049 0.00000 -0.00839 -0.00834 2.04585 A18 2.11683 -0.00088 0.00000 0.00225 0.00230 2.11913 A19 2.22388 0.00060 0.00000 0.00473 0.00448 2.22836 A20 1.97769 -0.00142 0.00000 0.00286 0.00304 1.98073 A21 1.97730 -0.00141 0.00000 0.00357 0.00374 1.98104 A22 1.89675 0.00067 0.00000 -0.01411 -0.01382 1.88293 A23 1.89731 0.00067 0.00000 -0.01470 -0.01440 1.88291 A24 1.25529 0.00106 0.00000 0.02626 0.02511 1.28040 A25 1.58359 -0.00072 0.00000 0.01304 0.01219 1.59579 A26 2.14298 -0.00018 0.00000 0.00692 0.00689 2.14987 A27 2.13476 0.00025 0.00000 -0.00796 -0.00777 2.12698 A28 1.47568 0.00013 0.00000 -0.02302 -0.02294 1.45273 A29 1.97468 0.00049 0.00000 -0.00232 -0.00169 1.97299 A30 1.94798 -0.00003 0.00000 0.00549 0.00536 1.95333 A31 1.58203 -0.00069 0.00000 0.01553 0.01476 1.59679 A32 2.13535 0.00022 0.00000 -0.00885 -0.00873 2.12662 A33 2.14303 -0.00016 0.00000 0.00673 0.00676 2.14978 A34 1.97400 0.00052 0.00000 -0.00113 -0.00042 1.97359 A35 1.47490 0.00010 0.00000 -0.02158 -0.02165 1.45325 A36 1.94844 -0.00002 0.00000 0.00466 0.00458 1.95303 D1 -0.00020 0.00001 0.00000 0.00046 0.00042 0.00022 D2 -2.96645 0.00019 0.00000 0.01487 0.01515 -2.95130 D3 2.96582 -0.00016 0.00000 -0.01411 -0.01449 2.95132 D4 -0.00043 0.00001 0.00000 0.00030 0.00023 -0.00020 D5 -0.01752 -0.00014 0.00000 -0.01110 -0.01108 -0.02860 D6 3.13425 0.00005 0.00000 -0.00313 -0.00315 3.13110 D7 -2.97436 -0.00009 0.00000 -0.00158 -0.00149 -2.97585 D8 0.17741 0.00010 0.00000 0.00639 0.00644 0.18385 D9 -0.83536 0.00084 0.00000 0.04239 0.04296 -0.79240 D10 0.63051 0.00054 0.00000 0.02303 0.02313 0.65364 D11 -2.89899 0.00067 0.00000 0.03862 0.03902 -2.85997 D12 2.12204 0.00052 0.00000 0.02959 0.02986 2.15190 D13 -2.69528 0.00022 0.00000 0.01024 0.01004 -2.68524 D14 0.05840 0.00035 0.00000 0.02582 0.02593 0.08433 D15 0.01780 0.00012 0.00000 0.01047 0.01050 0.02829 D16 -3.13422 -0.00005 0.00000 0.00302 0.00306 -3.13116 D17 2.97488 0.00008 0.00000 0.00117 0.00115 2.97603 D18 -0.17714 -0.00009 0.00000 -0.00628 -0.00629 -0.18342 D19 0.83394 -0.00082 0.00000 -0.03910 -0.03982 0.79413 D20 2.89582 -0.00060 0.00000 -0.03236 -0.03280 2.86302 D21 -0.62999 -0.00050 0.00000 -0.02306 -0.02321 -0.65319 D22 -2.12368 -0.00050 0.00000 -0.02651 -0.02695 -2.15063 D23 -0.06180 -0.00029 0.00000 -0.01977 -0.01994 -0.08174 D24 2.69558 -0.00018 0.00000 -0.01047 -0.01035 2.68524 D25 -0.01808 -0.00016 0.00000 -0.01106 -0.01109 -0.02917 D26 3.13101 -0.00020 0.00000 -0.01134 -0.01136 3.11965 D27 3.13431 0.00001 0.00000 -0.00329 -0.00328 3.13103 D28 0.00022 -0.00003 0.00000 -0.00356 -0.00355 -0.00333 D29 -0.00006 0.00000 0.00000 0.00015 0.00013 0.00007 D30 -3.13426 -0.00004 0.00000 -0.00044 -0.00043 -3.13469 D31 3.13426 0.00004 0.00000 0.00045 0.00044 3.13469 D32 0.00006 0.00000 0.00000 -0.00013 -0.00013 -0.00007 D33 0.01807 0.00016 0.00000 0.01109 0.01112 0.02919 D34 -3.13406 -0.00003 0.00000 0.00277 0.00279 -3.13127 D35 -3.13116 0.00021 0.00000 0.01165 0.01166 -3.11950 D36 -0.00010 0.00003 0.00000 0.00333 0.00334 0.00324 D37 -0.94683 -0.00060 0.00000 -0.07069 -0.07058 -1.01741 D38 -3.09134 -0.00049 0.00000 -0.07734 -0.07718 3.11467 D39 1.25110 -0.00054 0.00000 -0.07347 -0.07339 1.17771 D40 2.76069 -0.00067 0.00000 -0.06364 -0.06383 2.69686 D41 0.61618 -0.00055 0.00000 -0.07029 -0.07044 0.54574 D42 -1.32457 -0.00061 0.00000 -0.06643 -0.06664 -1.39121 D43 0.94153 -0.00151 0.00000 -0.05822 -0.05817 0.88335 D44 -1.20298 -0.00139 0.00000 -0.06487 -0.06478 -1.26776 D45 3.13945 -0.00145 0.00000 -0.06100 -0.06099 3.07847 D46 0.94721 0.00058 0.00000 0.06996 0.06985 1.01706 D47 -1.25033 0.00054 0.00000 0.07206 0.07194 -1.17838 D48 3.09197 0.00049 0.00000 0.07612 0.07598 -3.11524 D49 -2.76006 0.00066 0.00000 0.06305 0.06324 -2.69682 D50 1.32558 0.00061 0.00000 0.06514 0.06533 1.39091 D51 -0.61530 0.00057 0.00000 0.06920 0.06936 -0.54594 D52 -0.94164 0.00150 0.00000 0.05843 0.05835 -0.88329 D53 -3.13919 0.00146 0.00000 0.06053 0.06045 -3.07874 D54 1.20311 0.00141 0.00000 0.06459 0.06448 1.26759 Item Value Threshold Converged? Maximum Force 0.015887 0.000450 NO RMS Force 0.002478 0.000300 NO Maximum Displacement 0.212429 0.001800 NO RMS Displacement 0.045261 0.001200 NO Predicted change in Energy=-1.521646D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.785472 -0.730399 -0.447566 2 6 0 0.785021 0.729655 -0.446678 3 6 0 1.961538 1.413216 0.069775 4 6 0 3.043488 0.722612 0.507957 5 6 0 3.043840 -0.723219 0.507238 6 6 0 1.962240 -1.413908 0.068287 7 1 0 1.943419 2.502698 0.073677 8 1 0 3.933722 1.231334 0.876382 9 1 0 3.934343 -1.231881 0.875096 10 1 0 1.944664 -2.503404 0.070871 11 16 0 -1.602848 0.001420 0.735234 12 8 0 -1.113808 0.001147 2.073794 13 8 0 -2.962873 0.001886 0.303657 14 6 0 -0.382814 -1.410232 -0.712972 15 1 0 -1.112832 -1.075208 -1.445682 16 1 0 -0.498885 -2.460706 -0.477977 17 6 0 -0.383466 1.409540 -0.711450 18 1 0 -0.498560 2.460522 -0.477486 19 1 0 -1.113489 1.074923 -1.444576 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.460054 0.000000 3 C 2.499171 1.455394 0.000000 4 C 2.850070 2.451948 1.356301 0.000000 5 C 2.451923 2.850099 2.434565 1.445831 0.000000 6 C 1.455359 2.499179 2.827124 2.434568 1.356315 7 H 3.473535 2.180903 1.089639 2.137161 3.435904 8 H 3.938617 3.452026 2.138505 1.089519 2.179089 9 H 3.452000 3.938647 3.396622 2.179095 1.089519 10 H 2.180838 3.473515 3.916657 3.435933 2.137210 11 S 2.763810 2.762093 3.891125 4.707463 4.708375 12 O 3.240321 3.238681 3.932911 4.500608 4.501649 13 O 3.892386 3.890933 5.127999 6.052896 6.053745 14 C 1.377500 2.452319 3.752404 4.216543 3.701737 15 H 2.172254 2.803102 4.235636 4.931922 4.606052 16 H 2.155102 3.439157 4.621795 4.863536 4.066991 17 C 2.452629 1.377574 2.471714 3.701735 4.216668 18 H 3.439711 2.155094 2.729181 4.066637 4.863588 19 H 2.803439 2.172406 3.444342 4.606188 4.932168 6 7 8 9 10 6 C 0.000000 7 H 3.916654 0.000000 8 H 3.396625 2.494395 0.000000 9 H 2.138520 4.307334 2.463215 0.000000 10 H 1.089641 5.006103 4.307373 2.494468 0.000000 11 S 3.893304 4.389767 5.673289 5.674599 4.393218 12 O 3.935290 4.427739 5.331483 5.333017 4.431561 13 O 5.129971 5.511683 7.028696 7.029958 5.514943 14 C 2.471772 4.619653 5.304375 4.603435 2.688232 15 H 3.444254 4.944748 6.014966 5.557385 3.699725 16 H 2.729712 5.559186 5.925660 4.795240 2.504794 17 C 3.752624 2.688088 4.603377 5.304499 4.619887 18 H 4.622187 2.503762 4.794683 5.925703 5.559731 19 H 4.235934 3.699773 5.557485 6.015217 4.945029 11 12 13 14 15 11 S 0.000000 12 O 1.425098 0.000000 13 O 1.426859 2.559771 0.000000 14 C 2.361894 3.208179 3.111964 0.000000 15 H 2.481056 3.680388 2.764593 1.087213 0.000000 16 H 2.958493 3.598664 3.570231 1.082678 1.798052 17 C 2.358514 3.205395 3.108902 2.819772 2.691661 18 H 2.955897 3.596678 3.567620 3.879638 3.717004 19 H 2.478599 3.678577 2.761874 2.691677 2.150131 16 17 18 19 16 H 0.000000 17 C 3.878999 0.000000 18 H 4.921228 1.082843 0.000000 19 H 3.716548 1.087371 1.798134 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 0.658727 -0.731611 -0.651774 2 6 0 0.657330 0.728441 -0.653793 3 6 0 1.796271 1.413863 -0.061188 4 6 0 2.846925 0.724902 0.449706 5 6 0 2.848204 -0.720927 0.451860 6 6 0 1.798790 -1.413257 -0.057058 7 1 0 1.777270 2.503336 -0.060651 8 1 0 3.710227 1.234989 0.875820 9 1 0 3.712430 -1.228222 0.879429 10 1 0 1.781743 -2.502760 -0.053509 11 16 0 -1.803770 0.000718 0.367267 12 8 0 -1.405315 0.003382 1.735525 13 8 0 -3.131900 -0.000650 -0.154267 14 6 0 -0.488787 -1.412816 -0.993352 15 1 0 -1.168390 -1.079741 -1.773885 16 1 0 -0.619671 -2.462922 -0.764573 17 6 0 -0.491255 1.406952 -0.997429 18 1 0 -0.622372 2.458297 -0.773754 19 1 0 -1.170427 1.070386 -1.777060 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0066687 0.7028403 0.6566489 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 337.8414012777 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\llt15\Desktop\comlab3\Q3\Cheletropic\che_q3_llt15_pm6_TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999988 0.002082 0.004393 -0.000392 Ang= 0.56 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.406025476877E-02 A.U. after 17 cycles NFock= 16 Conv=0.70D-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 -0.001272920 0.000229293 0.000829818 2 6 -0.001099014 -0.000174646 0.000738209 3 6 0.000786811 -0.000309863 -0.000251124 4 6 -0.000476926 0.001038287 -0.000129405 5 6 -0.000489225 -0.001053301 -0.000151540 6 6 0.000829795 0.000300563 -0.000238126 7 1 -0.000005297 0.000094310 -0.000002054 8 1 0.000023643 0.000048655 0.000016500 9 1 0.000021530 -0.000048449 0.000019163 10 1 -0.000004128 -0.000093626 0.000006714 11 16 0.000561730 -0.000098791 -0.000988722 12 8 0.000336540 0.000011496 -0.000351614 13 8 0.000695464 0.000008539 -0.000471453 14 6 -0.000443291 0.002981636 0.000140927 15 1 -0.000151659 -0.000841909 0.000044129 16 1 0.000625382 -0.000008918 0.000347737 17 6 -0.000434648 -0.002895885 0.000034633 18 1 0.000589622 -0.000068004 0.000398318 19 1 -0.000093410 0.000880613 0.000007889 ------------------------------------------------------------------- Cartesian Forces: Max 0.002981636 RMS 0.000736831 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001647010 RMS 0.000368059 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 10 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06136 0.00151 0.00353 0.00441 0.01140 Eigenvalues --- 0.01199 0.01311 0.01686 0.01780 0.02272 Eigenvalues --- 0.02501 0.02683 0.02753 0.02970 0.03028 Eigenvalues --- 0.03481 0.03616 0.04139 0.04696 0.05077 Eigenvalues --- 0.05340 0.05452 0.05597 0.06684 0.10320 Eigenvalues --- 0.10348 0.10911 0.11341 0.11479 0.11520 Eigenvalues --- 0.15006 0.15416 0.16037 0.25645 0.25709 Eigenvalues --- 0.26164 0.26214 0.26928 0.27003 0.27649 Eigenvalues --- 0.28133 0.29179 0.36801 0.39139 0.47533 Eigenvalues --- 0.49616 0.51287 0.52027 0.53456 0.54089 Eigenvalues --- 0.69883 Eigenvectors required to have negative eigenvalues: R16 R15 D21 D10 D24 1 -0.58370 -0.57544 -0.20963 0.20932 -0.20763 D13 A24 A35 A28 D9 1 0.20708 0.17781 0.12253 0.12148 0.08044 RFO step: Lambda0=4.754547759D-05 Lambda=-3.09309667D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04163378 RMS(Int)= 0.00134890 Iteration 2 RMS(Cart)= 0.00133139 RMS(Int)= 0.00022633 Iteration 3 RMS(Cart)= 0.00000075 RMS(Int)= 0.00022633 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75910 -0.00112 0.00000 -0.00005 -0.00028 2.75882 R2 2.75023 0.00024 0.00000 0.00052 0.00054 2.75077 R3 2.60310 -0.00118 0.00000 -0.00972 -0.00976 2.59334 R4 2.75030 0.00021 0.00000 0.00041 0.00040 2.75070 R5 2.60324 -0.00115 0.00000 -0.01108 -0.01129 2.59194 R6 2.56304 -0.00059 0.00000 0.00469 0.00467 2.56770 R7 2.05912 0.00009 0.00000 0.00068 0.00068 2.05980 R8 2.73222 0.00072 0.00000 0.00110 0.00108 2.73331 R9 2.05889 0.00005 0.00000 -0.00017 -0.00017 2.05872 R10 2.56306 -0.00061 0.00000 0.00454 0.00454 2.56760 R11 2.05889 0.00005 0.00000 -0.00018 -0.00018 2.05871 R12 2.05912 0.00009 0.00000 0.00066 0.00066 2.05978 R13 2.69304 -0.00021 0.00000 -0.00313 -0.00313 2.68991 R14 2.69637 -0.00052 0.00000 0.00024 0.00024 2.69661 R15 4.46333 -0.00165 0.00000 -0.00779 -0.00770 4.45563 R16 4.45695 -0.00152 0.00000 0.05222 0.05243 4.50937 R17 2.05453 -0.00019 0.00000 -0.00316 -0.00316 2.05138 R18 2.04596 0.00002 0.00000 0.00639 0.00639 2.05235 R19 2.04628 -0.00004 0.00000 0.00396 0.00396 2.05024 R20 2.05483 -0.00021 0.00000 -0.00577 -0.00577 2.04906 A1 2.05973 0.00009 0.00000 -0.00005 -0.00009 2.05964 A2 2.08677 -0.00004 0.00000 0.00495 0.00493 2.09170 A3 2.12032 -0.00001 0.00000 -0.00222 -0.00226 2.11806 A4 2.05968 0.00010 0.00000 -0.00025 -0.00017 2.05951 A5 2.08712 -0.00011 0.00000 0.00354 0.00337 2.09049 A6 2.12010 0.00004 0.00000 -0.00098 -0.00098 2.11911 A7 2.11807 0.00003 0.00000 0.00159 0.00157 2.11964 A8 2.04590 -0.00002 0.00000 -0.00129 -0.00128 2.04463 A9 2.11907 -0.00001 0.00000 -0.00034 -0.00033 2.11874 A10 2.10507 -0.00013 0.00000 -0.00139 -0.00142 2.10365 A11 2.12152 0.00003 0.00000 0.00103 0.00105 2.12257 A12 2.05657 0.00009 0.00000 0.00038 0.00039 2.05696 A13 2.10506 -0.00013 0.00000 -0.00139 -0.00140 2.10366 A14 2.05658 0.00009 0.00000 0.00038 0.00038 2.05696 A15 2.12153 0.00003 0.00000 0.00103 0.00103 2.12256 A16 2.11806 0.00004 0.00000 0.00151 0.00154 2.11959 A17 2.04585 -0.00002 0.00000 -0.00076 -0.00077 2.04508 A18 2.11913 -0.00002 0.00000 -0.00076 -0.00077 2.11836 A19 2.22836 0.00046 0.00000 0.00678 0.00767 2.23603 A20 1.98073 -0.00022 0.00000 0.04771 0.04714 2.02787 A21 1.98104 -0.00024 0.00000 0.04606 0.04555 2.02659 A22 1.88293 -0.00006 0.00000 -0.05262 -0.05327 1.82966 A23 1.88291 -0.00006 0.00000 -0.05132 -0.05205 1.83086 A24 1.28040 -0.00020 0.00000 -0.00491 -0.00524 1.27516 A25 1.59579 0.00004 0.00000 0.01646 0.01666 1.61245 A26 2.14987 0.00053 0.00000 0.03734 0.03747 2.18734 A27 2.12698 -0.00050 0.00000 -0.03023 -0.03037 2.09661 A28 1.45273 0.00022 0.00000 -0.00868 -0.00907 1.44366 A29 1.97299 0.00009 0.00000 -0.00034 -0.00022 1.97277 A30 1.95333 -0.00008 0.00000 -0.00629 -0.00622 1.94711 A31 1.59679 0.00003 0.00000 0.00603 0.00612 1.60291 A32 2.12662 -0.00049 0.00000 -0.02704 -0.02717 2.09945 A33 2.14978 0.00052 0.00000 0.03833 0.03829 2.18808 A34 1.97359 0.00006 0.00000 -0.00403 -0.00416 1.96942 A35 1.45325 0.00025 0.00000 -0.01670 -0.01654 1.43671 A36 1.95303 -0.00009 0.00000 -0.00255 -0.00270 1.95033 D1 0.00022 -0.00002 0.00000 -0.00138 -0.00133 -0.00111 D2 -2.95130 -0.00021 0.00000 -0.01462 -0.01454 -2.96584 D3 2.95132 0.00019 0.00000 0.01383 0.01391 2.96523 D4 -0.00020 0.00000 0.00000 0.00059 0.00070 0.00050 D5 -0.02860 0.00010 0.00000 0.00150 0.00145 -0.02714 D6 3.13110 0.00006 0.00000 0.00181 0.00178 3.13288 D7 -2.97585 -0.00010 0.00000 -0.01484 -0.01486 -2.99070 D8 0.18385 -0.00015 0.00000 -0.01453 -0.01453 0.16932 D9 -0.79240 -0.00016 0.00000 0.00124 0.00129 -0.79111 D10 0.65364 0.00010 0.00000 -0.00047 -0.00030 0.65334 D11 -2.85997 -0.00011 0.00000 0.00084 0.00091 -2.85905 D12 2.15190 0.00006 0.00000 0.01727 0.01732 2.16923 D13 -2.68524 0.00032 0.00000 0.01556 0.01574 -2.66951 D14 0.08433 0.00011 0.00000 0.01687 0.01695 0.10129 D15 0.02829 -0.00008 0.00000 0.00047 0.00046 0.02875 D16 -3.13116 -0.00005 0.00000 -0.00169 -0.00168 -3.13284 D17 2.97603 0.00010 0.00000 0.01450 0.01440 2.99043 D18 -0.18342 0.00013 0.00000 0.01234 0.01226 -0.17116 D19 0.79413 0.00014 0.00000 -0.01593 -0.01596 0.77817 D20 2.86302 0.00005 0.00000 -0.02648 -0.02645 2.83657 D21 -0.65319 -0.00015 0.00000 0.00219 0.00226 -0.65093 D22 -2.15063 -0.00007 0.00000 -0.02975 -0.02975 -2.18038 D23 -0.08174 -0.00016 0.00000 -0.04029 -0.04024 -0.12197 D24 2.68524 -0.00036 0.00000 -0.01163 -0.01153 2.67371 D25 -0.02917 0.00010 0.00000 0.00041 0.00040 -0.02878 D26 3.11965 0.00005 0.00000 -0.00317 -0.00316 3.11649 D27 3.13103 0.00007 0.00000 0.00267 0.00263 3.13366 D28 -0.00333 0.00001 0.00000 -0.00091 -0.00093 -0.00426 D29 0.00007 -0.00001 0.00000 -0.00032 -0.00030 -0.00023 D30 -3.13469 -0.00005 0.00000 -0.00282 -0.00280 -3.13749 D31 3.13469 0.00005 0.00000 0.00314 0.00313 3.13783 D32 -0.00007 0.00000 0.00000 0.00064 0.00063 0.00056 D33 0.02919 -0.00010 0.00000 -0.00069 -0.00067 0.02852 D34 -3.13127 -0.00006 0.00000 -0.00100 -0.00101 -3.13228 D35 -3.11950 -0.00005 0.00000 0.00191 0.00193 -3.11757 D36 0.00324 -0.00001 0.00000 0.00159 0.00158 0.00482 D37 -1.01741 0.00043 0.00000 -0.05670 -0.05704 -1.07445 D38 3.11467 -0.00008 0.00000 -0.09269 -0.09312 3.02155 D39 1.17771 -0.00009 0.00000 -0.08228 -0.08265 1.09506 D40 2.69686 0.00003 0.00000 -0.06008 -0.05951 2.63735 D41 0.54574 -0.00048 0.00000 -0.09607 -0.09559 0.45015 D42 -1.39121 -0.00049 0.00000 -0.08565 -0.08512 -1.47633 D43 0.88335 0.00013 0.00000 -0.01562 -0.01553 0.86783 D44 -1.26776 -0.00038 0.00000 -0.05161 -0.05161 -1.31937 D45 3.07847 -0.00039 0.00000 -0.04120 -0.04113 3.03734 D46 1.01706 -0.00043 0.00000 0.05848 0.05884 1.07591 D47 -1.17838 0.00010 0.00000 0.08735 0.08778 -1.09060 D48 -3.11524 0.00009 0.00000 0.09714 0.09752 -3.01772 D49 -2.69682 -0.00004 0.00000 0.06145 0.06091 -2.63591 D50 1.39091 0.00048 0.00000 0.09033 0.08986 1.48077 D51 -0.54594 0.00047 0.00000 0.10012 0.09960 -0.44635 D52 -0.88329 -0.00015 0.00000 0.01530 0.01532 -0.86797 D53 -3.07874 0.00037 0.00000 0.04418 0.04426 -3.03448 D54 1.26759 0.00036 0.00000 0.05397 0.05400 1.32159 Item Value Threshold Converged? Maximum Force 0.001647 0.000450 NO RMS Force 0.000368 0.000300 NO Maximum Displacement 0.261352 0.001800 NO RMS Displacement 0.041585 0.001200 NO Predicted change in Energy=-1.483884D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.782540 -0.726108 -0.431106 2 6 0 0.786575 0.733784 -0.435262 3 6 0 1.972959 1.415322 0.061524 4 6 0 3.062206 0.723245 0.486762 5 6 0 3.058488 -0.723150 0.490058 6 6 0 1.965649 -1.411535 0.068233 7 1 0 1.957737 2.505214 0.059957 8 1 0 3.960150 1.230764 0.837441 9 1 0 3.953614 -1.233665 0.843562 10 1 0 1.944752 -2.501312 0.072991 11 16 0 -1.632743 -0.011345 0.738343 12 8 0 -1.252110 -0.013659 2.109947 13 8 0 -2.950095 -0.014380 0.189834 14 6 0 -0.380416 -1.406599 -0.691433 15 1 0 -1.133421 -1.108940 -1.414472 16 1 0 -0.464313 -2.459395 -0.438246 17 6 0 -0.372920 1.417399 -0.698933 18 1 0 -0.462312 2.465769 -0.434315 19 1 0 -1.128166 1.118589 -1.417305 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459904 0.000000 3 C 2.499101 1.455609 0.000000 4 C 2.853066 2.455349 1.358771 0.000000 5 C 2.455299 2.853150 2.436202 1.446404 0.000000 6 C 1.455643 2.499222 2.826874 2.436163 1.358716 7 H 3.473280 2.180557 1.089999 2.139492 3.437873 8 H 3.941544 3.455190 2.141270 1.089428 2.179781 9 H 3.455156 3.941622 3.398781 2.179774 1.089422 10 H 2.180871 3.473549 3.916752 3.437685 2.139209 11 S 2.777065 2.790280 3.936311 4.758725 4.751417 12 O 3.332317 3.345593 4.079104 4.668092 4.659257 13 O 3.850284 3.861761 5.128057 6.064653 6.057686 14 C 1.372335 2.451271 3.750807 4.216162 3.699876 15 H 2.187344 2.835642 4.266152 4.957306 4.620408 16 H 2.135175 3.429449 4.604725 4.839543 4.035644 17 C 2.449784 1.371598 2.466059 3.699704 4.215473 18 H 3.426040 2.135297 2.698117 4.038193 4.839391 19 H 2.833071 2.186028 3.448472 4.619631 4.955614 6 7 8 9 10 6 C 0.000000 7 H 3.916765 0.000000 8 H 3.398743 2.497671 0.000000 9 H 2.141209 4.310079 2.464445 0.000000 10 H 1.089988 5.006560 4.309826 2.497245 0.000000 11 S 3.918928 4.436758 5.730018 5.719486 4.409206 12 O 4.059141 4.566213 5.507768 5.494698 4.534042 13 O 5.111884 5.518337 7.051330 7.040967 5.491631 14 C 2.465996 4.618856 5.304116 4.601079 2.681258 15 H 3.448798 4.979087 6.040678 5.567064 3.691395 16 H 2.694299 5.546339 5.900891 4.760622 2.463070 17 C 3.749708 2.681645 4.601171 5.303426 4.617766 18 H 4.602285 2.470323 4.764532 5.900778 5.542852 19 H 4.263806 3.691590 5.566635 6.038966 4.976694 11 12 13 14 15 11 S 0.000000 12 O 1.423441 0.000000 13 O 1.426986 2.563199 0.000000 14 C 2.357820 3.247748 3.052566 0.000000 15 H 2.467519 3.692595 2.659353 1.085543 0.000000 16 H 2.956778 3.618776 3.542837 1.086058 1.795676 17 C 2.386258 3.272722 3.079242 2.824018 2.733632 18 H 2.980123 3.639315 3.567880 3.881759 3.766914 19 H 2.485592 3.706596 2.680660 2.731775 2.227536 16 17 18 19 16 H 0.000000 17 C 3.886623 0.000000 18 H 4.925166 1.084940 0.000000 19 H 3.768451 1.084317 1.795697 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 0.663875 -0.717082 -0.640179 2 6 0 0.674815 0.742680 -0.623001 3 6 0 1.826979 1.410597 -0.035463 4 6 0 2.880968 0.706598 0.454181 5 6 0 2.870466 -0.739658 0.436363 6 6 0 1.806392 -1.415991 -0.070024 7 1 0 1.816849 2.500470 -0.022369 8 1 0 3.754730 1.204164 0.873493 9 1 0 3.736601 -1.260034 0.843622 10 1 0 1.780270 -2.505596 -0.082434 11 16 0 -1.823411 -0.005500 0.369349 12 8 0 -1.538811 -0.029209 1.763847 13 8 0 -3.099561 0.006460 -0.269076 14 6 0 -0.481307 -1.387406 -0.990214 15 1 0 -1.181009 -1.075449 -1.759307 16 1 0 -0.587335 -2.443179 -0.758648 17 6 0 -0.460493 1.436333 -0.956470 18 1 0 -0.563259 2.481356 -0.683595 19 1 0 -1.165461 1.151835 -1.729661 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0023366 0.6917597 0.6468330 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 337.0928008705 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\llt15\Desktop\comlab3\Q3\Cheletropic\che_q3_llt15_pm6_TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999944 -0.008752 0.005723 0.001724 Ang= -1.21 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.432645908558E-02 A.U. after 17 cycles NFock= 16 Conv=0.52D-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 0.000651639 0.002052978 -0.000800239 2 6 -0.000208191 -0.002324798 -0.000206213 3 6 0.004288883 -0.001419588 0.001903932 4 6 -0.003459366 0.002523556 -0.001401404 5 6 -0.003391001 -0.002416333 -0.001272281 6 6 0.004059471 0.001466543 0.001820349 7 1 0.000224154 -0.000136840 0.000068444 8 1 -0.000177349 0.000083713 -0.000031441 9 1 -0.000163119 -0.000083310 -0.000048893 10 1 0.000215856 0.000132292 0.000014548 11 16 -0.001127441 0.000706238 -0.000550632 12 8 0.001285248 -0.000087881 -0.000520173 13 8 -0.000146701 -0.000015539 0.000270898 14 6 -0.000584519 -0.003995743 0.000676955 15 1 0.000698936 0.000917658 -0.000178519 16 1 -0.000927864 -0.000003711 -0.000481486 17 6 -0.000902888 0.003199421 0.001648886 18 1 -0.000625794 0.000513105 -0.000944512 19 1 0.000290045 -0.001111761 0.000031782 ------------------------------------------------------------------- Cartesian Forces: Max 0.004288883 RMS 0.001545655 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004393868 RMS 0.000775284 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 10 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05813 0.00304 0.00431 0.00593 0.01120 Eigenvalues --- 0.01199 0.01312 0.01645 0.01782 0.01929 Eigenvalues --- 0.02273 0.02672 0.02753 0.02960 0.03039 Eigenvalues --- 0.03482 0.03619 0.04122 0.04698 0.05076 Eigenvalues --- 0.05259 0.05441 0.05502 0.06543 0.10390 Eigenvalues --- 0.10427 0.10912 0.11335 0.11489 0.11982 Eigenvalues --- 0.15023 0.15422 0.16097 0.25645 0.25710 Eigenvalues --- 0.26166 0.26262 0.26950 0.27014 0.27685 Eigenvalues --- 0.28133 0.30314 0.36848 0.39170 0.48900 Eigenvalues --- 0.49617 0.51304 0.52052 0.53495 0.54092 Eigenvalues --- 0.70772 Eigenvectors required to have negative eigenvalues: R15 R16 D21 D10 D24 1 -0.57763 -0.57071 -0.21800 0.21320 -0.21298 D13 A24 A35 A28 R5 1 0.20918 0.16708 0.12706 0.12365 0.07649 RFO step: Lambda0=1.549652560D-06 Lambda=-6.11956231D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02945596 RMS(Int)= 0.00079946 Iteration 2 RMS(Cart)= 0.00076936 RMS(Int)= 0.00016361 Iteration 3 RMS(Cart)= 0.00000037 RMS(Int)= 0.00016361 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75882 0.00037 0.00000 -0.00249 -0.00264 2.75618 R2 2.75077 0.00091 0.00000 0.00389 0.00390 2.75466 R3 2.59334 0.00201 0.00000 0.00403 0.00399 2.59733 R4 2.75070 0.00111 0.00000 0.00417 0.00416 2.75486 R5 2.59194 0.00189 0.00000 0.00527 0.00516 2.59711 R6 2.56770 -0.00439 0.00000 -0.00887 -0.00887 2.55883 R7 2.05980 -0.00014 0.00000 -0.00008 -0.00008 2.05972 R8 2.73331 0.00059 0.00000 0.00342 0.00342 2.73673 R9 2.05872 -0.00012 0.00000 0.00021 0.00021 2.05893 R10 2.56760 -0.00423 0.00000 -0.00871 -0.00870 2.55890 R11 2.05871 -0.00011 0.00000 0.00022 0.00022 2.05893 R12 2.05978 -0.00014 0.00000 -0.00006 -0.00006 2.05972 R13 2.68991 -0.00016 0.00000 0.00098 0.00098 2.69089 R14 2.69661 0.00003 0.00000 -0.00208 -0.00208 2.69453 R15 4.45563 0.00064 0.00000 0.01530 0.01537 4.47100 R16 4.50937 -0.00034 0.00000 -0.03037 -0.03026 4.47911 R17 2.05138 -0.00011 0.00000 0.00047 0.00047 2.05185 R18 2.05235 -0.00004 0.00000 -0.00370 -0.00370 2.04865 R19 2.05024 0.00032 0.00000 -0.00163 -0.00163 2.04861 R20 2.04906 0.00008 0.00000 0.00259 0.00259 2.05165 A1 2.05964 -0.00055 0.00000 -0.00066 -0.00067 2.05897 A2 2.09170 0.00051 0.00000 -0.00084 -0.00090 2.09079 A3 2.11806 0.00001 0.00000 -0.00030 -0.00029 2.11777 A4 2.05951 -0.00058 0.00000 -0.00072 -0.00068 2.05884 A5 2.09049 0.00090 0.00000 0.00116 0.00104 2.09153 A6 2.11911 -0.00033 0.00000 -0.00193 -0.00189 2.11723 A7 2.11964 0.00004 0.00000 -0.00005 -0.00007 2.11957 A8 2.04463 0.00022 0.00000 -0.00030 -0.00029 2.04434 A9 2.11874 -0.00026 0.00000 0.00036 0.00037 2.11911 A10 2.10365 0.00053 0.00000 0.00079 0.00077 2.10442 A11 2.12257 -0.00043 0.00000 0.00003 0.00004 2.12261 A12 2.05696 -0.00010 0.00000 -0.00082 -0.00081 2.05615 A13 2.10366 0.00054 0.00000 0.00077 0.00076 2.10442 A14 2.05696 -0.00011 0.00000 -0.00080 -0.00079 2.05617 A15 2.12256 -0.00043 0.00000 0.00003 0.00003 2.12259 A16 2.11959 0.00003 0.00000 -0.00005 -0.00005 2.11954 A17 2.04508 0.00019 0.00000 -0.00071 -0.00071 2.04437 A18 2.11836 -0.00022 0.00000 0.00075 0.00075 2.11911 A19 2.23603 0.00067 0.00000 0.00676 0.00743 2.24346 A20 2.02787 -0.00101 0.00000 -0.04456 -0.04512 1.98275 A21 2.02659 -0.00086 0.00000 -0.04259 -0.04314 1.98345 A22 1.82966 0.00006 0.00000 0.04021 0.03988 1.86954 A23 1.83086 -0.00001 0.00000 0.03892 0.03854 1.86940 A24 1.27516 0.00147 0.00000 0.00337 0.00313 1.27829 A25 1.61245 -0.00120 0.00000 -0.01201 -0.01187 1.60057 A26 2.18734 -0.00079 0.00000 -0.02013 -0.02009 2.16725 A27 2.09661 0.00091 0.00000 0.01781 0.01774 2.11435 A28 1.44366 0.00022 0.00000 0.00445 0.00429 1.44795 A29 1.97277 0.00050 0.00000 -0.00274 -0.00273 1.97004 A30 1.94711 -0.00001 0.00000 0.00403 0.00407 1.95118 A31 1.60291 -0.00109 0.00000 -0.00408 -0.00398 1.59892 A32 2.09945 0.00080 0.00000 0.01500 0.01496 2.11442 A33 2.18808 -0.00075 0.00000 -0.02079 -0.02079 2.16729 A34 1.96942 0.00076 0.00000 0.00229 0.00219 1.97161 A35 1.43671 0.00002 0.00000 0.00732 0.00736 1.44407 A36 1.95033 0.00001 0.00000 0.00214 0.00211 1.95244 D1 -0.00111 0.00011 0.00000 0.00176 0.00178 0.00067 D2 -2.96584 0.00023 0.00000 0.01123 0.01124 -2.95460 D3 2.96523 -0.00007 0.00000 -0.00961 -0.00957 2.95567 D4 0.00050 0.00006 0.00000 -0.00014 -0.00010 0.00040 D5 -0.02714 -0.00007 0.00000 0.00025 0.00024 -0.02691 D6 3.13288 -0.00003 0.00000 0.00084 0.00084 3.13372 D7 -2.99070 0.00006 0.00000 0.01185 0.01183 -2.97887 D8 0.16932 0.00010 0.00000 0.01244 0.01243 0.18175 D9 -0.79111 0.00052 0.00000 0.00078 0.00070 -0.79041 D10 0.65334 -0.00003 0.00000 -0.00132 -0.00126 0.65208 D11 -2.85905 0.00041 0.00000 0.00585 0.00585 -2.85320 D12 2.16923 0.00028 0.00000 -0.01102 -0.01108 2.15815 D13 -2.66951 -0.00026 0.00000 -0.01311 -0.01304 -2.68254 D14 0.10129 0.00017 0.00000 -0.00595 -0.00592 0.09536 D15 0.02875 -0.00008 0.00000 -0.00272 -0.00273 0.02602 D16 -3.13284 -0.00005 0.00000 -0.00174 -0.00174 -3.13458 D17 2.99043 -0.00008 0.00000 -0.01202 -0.01203 2.97840 D18 -0.17116 -0.00004 0.00000 -0.01104 -0.01104 -0.18220 D19 0.77817 -0.00035 0.00000 0.00981 0.00988 0.78804 D20 2.83657 0.00011 0.00000 0.01500 0.01504 2.85161 D21 -0.65093 0.00035 0.00000 0.00229 0.00231 -0.64862 D22 -2.18038 -0.00020 0.00000 0.01947 0.01953 -2.16085 D23 -0.12197 0.00026 0.00000 0.02466 0.02469 -0.09728 D24 2.67371 0.00050 0.00000 0.01195 0.01196 2.68567 D25 -0.02878 -0.00001 0.00000 0.00159 0.00159 -0.02718 D26 3.11649 0.00004 0.00000 0.00269 0.00270 3.11919 D27 3.13366 -0.00005 0.00000 0.00058 0.00057 3.13423 D28 -0.00426 0.00000 0.00000 0.00168 0.00168 -0.00258 D29 -0.00023 0.00004 0.00000 0.00051 0.00051 0.00029 D30 -3.13749 0.00003 0.00000 0.00074 0.00074 -3.13675 D31 3.13783 -0.00001 0.00000 -0.00056 -0.00055 3.13728 D32 0.00056 -0.00001 0.00000 -0.00033 -0.00033 0.00024 D33 0.02852 0.00001 0.00000 -0.00140 -0.00141 0.02711 D34 -3.13228 -0.00002 0.00000 -0.00203 -0.00205 -3.13433 D35 -3.11757 0.00002 0.00000 -0.00164 -0.00164 -3.11921 D36 0.00482 -0.00002 0.00000 -0.00227 -0.00228 0.00254 D37 -1.07445 -0.00007 0.00000 0.04733 0.04698 -1.02747 D38 3.02155 0.00059 0.00000 0.06629 0.06591 3.08746 D39 1.09506 0.00049 0.00000 0.06016 0.05982 1.15488 D40 2.63735 -0.00001 0.00000 0.03876 0.03908 2.67643 D41 0.45015 0.00065 0.00000 0.05772 0.05801 0.50817 D42 -1.47633 0.00055 0.00000 0.05159 0.05192 -1.42441 D43 0.86783 -0.00029 0.00000 0.00692 0.00703 0.87486 D44 -1.31937 0.00036 0.00000 0.02588 0.02596 -1.29341 D45 3.03734 0.00027 0.00000 0.01975 0.01987 3.05720 D46 1.07591 -0.00001 0.00000 -0.04930 -0.04894 1.02697 D47 -1.09060 -0.00058 0.00000 -0.06486 -0.06450 -1.15510 D48 -3.01772 -0.00061 0.00000 -0.07014 -0.06979 -3.08751 D49 -2.63591 0.00003 0.00000 -0.04000 -0.04031 -2.67622 D50 1.48077 -0.00054 0.00000 -0.05557 -0.05587 1.42491 D51 -0.44635 -0.00057 0.00000 -0.06084 -0.06116 -0.50750 D52 -0.86797 0.00040 0.00000 -0.00643 -0.00648 -0.87446 D53 -3.03448 -0.00017 0.00000 -0.02200 -0.02204 -3.05652 D54 1.32159 -0.00020 0.00000 -0.02727 -0.02733 1.29426 Item Value Threshold Converged? Maximum Force 0.004394 0.000450 NO RMS Force 0.000775 0.000300 NO Maximum Displacement 0.204801 0.001800 NO RMS Displacement 0.029540 0.001200 NO Predicted change in Energy=-3.213920D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.783216 -0.728742 -0.444574 2 6 0 0.783647 0.729767 -0.444847 3 6 0 1.965369 1.413074 0.066854 4 6 0 3.046476 0.724005 0.502646 5 6 0 3.045737 -0.724210 0.503448 6 6 0 1.964024 -1.412675 0.068098 7 1 0 1.948499 2.502901 0.066615 8 1 0 3.939040 1.232044 0.866402 9 1 0 3.937689 -1.232771 0.867976 10 1 0 1.946078 -2.502485 0.068983 11 16 0 -1.617195 -0.001838 0.734463 12 8 0 -1.143734 -0.003728 2.077405 13 8 0 -2.964414 -0.001674 0.267408 14 6 0 -0.380261 -1.411380 -0.708078 15 1 0 -1.121869 -1.094720 -1.435183 16 1 0 -0.482365 -2.461852 -0.460366 17 6 0 -0.378942 1.413809 -0.708012 18 1 0 -0.480160 2.464075 -0.459185 19 1 0 -1.122664 1.096396 -1.432472 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.458508 0.000000 3 C 2.499284 1.457811 0.000000 4 C 2.851323 2.453196 1.354077 0.000000 5 C 2.453114 2.851379 2.434295 1.448215 0.000000 6 C 1.457706 2.499292 2.825750 2.434324 1.354111 7 H 3.473141 2.182310 1.089958 2.135451 3.436423 8 H 3.939869 3.453717 2.137154 1.089539 2.180977 9 H 3.453626 3.939929 3.395930 2.180985 1.089538 10 H 2.182236 3.473143 3.915608 3.436448 2.135479 11 S 2.771369 2.773095 3.909276 4.725506 4.724205 12 O 3.255635 3.258000 3.964362 4.535121 4.533001 13 O 3.883333 3.884620 5.132689 6.059104 6.058027 14 C 1.374449 2.451221 3.752338 4.215240 3.698305 15 H 2.178210 2.817891 4.251610 4.943485 4.611346 16 H 2.146070 3.433577 4.613503 4.850752 4.049178 17 C 2.451639 1.374330 2.469050 3.697973 4.215114 18 H 3.433717 2.145983 2.713288 4.048472 4.850131 19 H 2.817703 2.178037 3.447349 4.611408 4.943476 6 7 8 9 10 6 C 0.000000 7 H 3.915608 0.000000 8 H 3.395957 2.493390 0.000000 9 H 2.137176 4.307471 2.464816 0.000000 10 H 1.089958 5.005388 4.307492 2.493407 0.000000 11 S 3.906358 4.408391 5.693121 5.691200 4.403750 12 O 3.959875 4.459638 5.369195 5.366016 4.452470 13 O 5.130317 5.518145 7.038362 7.036712 5.514197 14 C 2.469438 4.620051 5.303117 4.600059 2.684434 15 H 3.447273 4.962402 6.026934 5.560821 3.695487 16 H 2.713829 5.552979 5.912192 4.776192 2.485799 17 C 3.752446 2.683868 4.599651 5.302964 4.620260 18 H 4.613162 2.485227 4.775397 5.911465 5.552686 19 H 4.251446 3.695614 5.560942 6.026960 4.962206 11 12 13 14 15 11 S 0.000000 12 O 1.423960 0.000000 13 O 1.425883 2.567289 0.000000 14 C 2.365954 3.212988 3.101079 0.000000 15 H 2.479335 3.678181 2.736519 1.085790 0.000000 16 H 2.960932 3.594449 3.569691 1.084101 1.796742 17 C 2.370245 3.217587 3.104787 2.825190 2.715407 18 H 2.966205 3.600649 3.574825 3.884724 3.745582 19 H 2.479171 3.678309 2.736310 2.713826 2.191117 16 17 18 19 16 H 0.000000 17 C 3.884941 0.000000 18 H 4.925928 1.084075 0.000000 19 H 3.743808 1.085688 1.797400 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 0.658965 -0.726898 -0.649748 2 6 0 0.660460 0.731604 -0.645990 3 6 0 1.806101 1.412472 -0.055111 4 6 0 2.855405 0.721262 0.449583 5 6 0 2.853575 -0.726949 0.446361 6 6 0 1.802651 -1.413269 -0.061712 7 1 0 1.790066 2.502310 -0.053479 8 1 0 3.722221 1.227520 0.873171 9 1 0 3.719000 -1.237289 0.867889 10 1 0 1.783904 -2.503061 -0.065011 11 16 0 -1.813888 -0.001015 0.369359 12 8 0 -1.430609 -0.006942 1.740754 13 8 0 -3.127136 0.001615 -0.186082 14 6 0 -0.484946 -1.407781 -0.991765 15 1 0 -1.176430 -1.088500 -1.765617 16 1 0 -0.604020 -2.458823 -0.754260 17 6 0 -0.481607 1.417395 -0.983860 18 1 0 -0.598365 2.467079 -0.739419 19 1 0 -1.175832 1.102600 -1.756953 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0065343 0.6997341 0.6535027 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 337.6459244758 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\llt15\Desktop\comlab3\Q3\Cheletropic\che_q3_llt15_pm6_TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999970 0.006196 -0.004501 -0.001292 Ang= 0.89 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.401587269994E-02 A.U. after 17 cycles NFock= 16 Conv=0.71D-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 -0.000114739 -0.000651886 0.000547215 2 6 -0.000087545 0.000765233 0.000585853 3 6 -0.000694668 0.000498545 -0.000590693 4 6 0.000709318 -0.000501992 0.000277424 5 6 0.000699424 0.000491409 0.000265356 6 6 -0.000698318 -0.000503553 -0.000592451 7 1 -0.000077222 0.000010170 0.000014645 8 1 0.000038064 -0.000058506 0.000052489 9 1 0.000037821 0.000058414 0.000050304 10 1 -0.000077572 -0.000010523 0.000016240 11 16 0.000490245 0.000052634 -0.000272721 12 8 -0.000000622 -0.000003788 -0.000109756 13 8 0.000142838 -0.000005684 0.000033546 14 6 -0.000251231 -0.000272939 0.000079971 15 1 0.000026717 0.000083881 -0.000046167 16 1 0.000058303 -0.000056600 -0.000180978 17 6 -0.000279891 0.000056811 0.000214953 18 1 0.000046255 0.000037682 -0.000255156 19 1 0.000032824 0.000010692 -0.000090074 ------------------------------------------------------------------- Cartesian Forces: Max 0.000765233 RMS 0.000331324 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000961654 RMS 0.000184094 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 10 11 12 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05626 0.00308 0.00433 0.00600 0.01136 Eigenvalues --- 0.01200 0.01313 0.01644 0.01781 0.02273 Eigenvalues --- 0.02401 0.02700 0.02753 0.02959 0.03037 Eigenvalues --- 0.03483 0.03617 0.04182 0.04696 0.05075 Eigenvalues --- 0.05286 0.05447 0.05492 0.06510 0.10355 Eigenvalues --- 0.10424 0.10912 0.11336 0.11484 0.12016 Eigenvalues --- 0.15011 0.15418 0.16058 0.25645 0.25709 Eigenvalues --- 0.26165 0.26267 0.26949 0.27009 0.27686 Eigenvalues --- 0.28133 0.30507 0.36830 0.39175 0.49050 Eigenvalues --- 0.49619 0.51303 0.52038 0.53512 0.54091 Eigenvalues --- 0.71101 Eigenvectors required to have negative eigenvalues: R16 R15 D21 D10 D24 1 -0.57295 -0.56935 -0.22747 0.22434 -0.21285 D13 A24 A35 A28 D9 1 0.21036 0.16587 0.12524 0.12220 0.08211 RFO step: Lambda0=4.442734086D-06 Lambda=-2.82507525D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00495939 RMS(Int)= 0.00001706 Iteration 2 RMS(Cart)= 0.00001801 RMS(Int)= 0.00000825 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000825 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75618 0.00084 0.00000 0.00232 0.00233 2.75851 R2 2.75466 -0.00012 0.00000 -0.00111 -0.00111 2.75356 R3 2.59733 0.00002 0.00000 -0.00047 -0.00046 2.59687 R4 2.75486 -0.00011 0.00000 -0.00128 -0.00128 2.75359 R5 2.59711 0.00000 0.00000 0.00014 0.00014 2.59724 R6 2.55883 0.00096 0.00000 0.00241 0.00241 2.56124 R7 2.05972 0.00001 0.00000 -0.00011 -0.00011 2.05961 R8 2.73673 -0.00005 0.00000 -0.00088 -0.00088 2.73585 R9 2.05893 0.00002 0.00000 -0.00003 -0.00003 2.05890 R10 2.55890 0.00094 0.00000 0.00238 0.00238 2.56128 R11 2.05893 0.00002 0.00000 -0.00002 -0.00002 2.05891 R12 2.05972 0.00001 0.00000 -0.00009 -0.00009 2.05963 R13 2.69089 -0.00010 0.00000 -0.00009 -0.00009 2.69080 R14 2.69453 -0.00015 0.00000 -0.00002 -0.00002 2.69450 R15 4.47100 -0.00022 0.00000 0.01901 0.01900 4.49001 R16 4.47911 -0.00026 0.00000 -0.01383 -0.01383 4.46528 R17 2.05185 0.00004 0.00000 -0.00025 -0.00025 2.05160 R18 2.04865 0.00001 0.00000 -0.00104 -0.00104 2.04761 R19 2.04861 -0.00003 0.00000 0.00007 0.00007 2.04868 R20 2.05165 0.00003 0.00000 0.00102 0.00102 2.05267 A1 2.05897 0.00005 0.00000 0.00009 0.00008 2.05905 A2 2.09079 0.00009 0.00000 0.00013 0.00014 2.09093 A3 2.11777 -0.00012 0.00000 0.00054 0.00053 2.11830 A4 2.05884 0.00004 0.00000 0.00033 0.00034 2.05917 A5 2.09153 0.00005 0.00000 -0.00052 -0.00053 2.09100 A6 2.11723 -0.00006 0.00000 0.00098 0.00097 2.11820 A7 2.11957 -0.00004 0.00000 -0.00037 -0.00037 2.11920 A8 2.04434 -0.00004 0.00000 0.00015 0.00015 2.04448 A9 2.11911 0.00009 0.00000 0.00025 0.00025 2.11937 A10 2.10442 0.00000 0.00000 0.00015 0.00015 2.10457 A11 2.12261 0.00008 0.00000 0.00024 0.00024 2.12284 A12 2.05615 -0.00008 0.00000 -0.00039 -0.00039 2.05577 A13 2.10442 0.00000 0.00000 0.00015 0.00015 2.10457 A14 2.05617 -0.00008 0.00000 -0.00041 -0.00041 2.05576 A15 2.12259 0.00008 0.00000 0.00025 0.00025 2.12285 A16 2.11954 -0.00004 0.00000 -0.00029 -0.00029 2.11925 A17 2.04437 -0.00005 0.00000 -0.00008 -0.00009 2.04428 A18 2.11911 0.00009 0.00000 0.00040 0.00040 2.11951 A19 2.24346 0.00009 0.00000 -0.00082 -0.00082 2.24264 A20 1.98275 -0.00003 0.00000 0.00316 0.00315 1.98590 A21 1.98345 -0.00004 0.00000 0.00311 0.00312 1.98657 A22 1.86954 -0.00015 0.00000 -0.00237 -0.00237 1.86717 A23 1.86940 -0.00014 0.00000 -0.00252 -0.00252 1.86687 A24 1.27829 0.00040 0.00000 -0.00049 -0.00051 1.27778 A25 1.60057 -0.00037 0.00000 -0.00741 -0.00740 1.59317 A26 2.16725 -0.00003 0.00000 -0.00277 -0.00282 2.16443 A27 2.11435 0.00004 0.00000 0.00279 0.00279 2.11714 A28 1.44795 0.00010 0.00000 -0.00559 -0.00561 1.44234 A29 1.97004 0.00030 0.00000 0.00452 0.00453 1.97457 A30 1.95118 -0.00001 0.00000 0.00277 0.00277 1.95396 A31 1.59892 -0.00035 0.00000 -0.00097 -0.00099 1.59793 A32 2.11442 0.00003 0.00000 0.00087 0.00087 2.11529 A33 2.16729 0.00001 0.00000 -0.00162 -0.00162 2.16566 A34 1.97161 0.00030 0.00000 0.00480 0.00480 1.97641 A35 1.44407 0.00015 0.00000 0.00236 0.00237 1.44644 A36 1.95244 -0.00006 0.00000 -0.00138 -0.00140 1.95104 D1 0.00067 0.00000 0.00000 0.00027 0.00027 0.00094 D2 -2.95460 -0.00011 0.00000 -0.00453 -0.00452 -2.95912 D3 2.95567 0.00010 0.00000 0.00479 0.00480 2.96046 D4 0.00040 -0.00001 0.00000 -0.00001 0.00000 0.00040 D5 -0.02691 0.00006 0.00000 0.00108 0.00108 -0.02583 D6 3.13372 0.00001 0.00000 -0.00002 -0.00002 3.13369 D7 -2.97887 -0.00006 0.00000 -0.00347 -0.00347 -2.98235 D8 0.18175 -0.00011 0.00000 -0.00457 -0.00458 0.17717 D9 -0.79041 0.00002 0.00000 -0.00015 -0.00014 -0.79056 D10 0.65208 -0.00011 0.00000 -0.01179 -0.01178 0.64030 D11 -2.85320 -0.00010 0.00000 -0.00148 -0.00148 -2.85468 D12 2.15815 0.00014 0.00000 0.00448 0.00449 2.16264 D13 -2.68254 0.00001 0.00000 -0.00716 -0.00715 -2.68969 D14 0.09536 0.00002 0.00000 0.00315 0.00316 0.09852 D15 0.02602 -0.00006 0.00000 -0.00154 -0.00155 0.02448 D16 -3.13458 -0.00001 0.00000 0.00037 0.00037 -3.13421 D17 2.97840 0.00006 0.00000 0.00316 0.00316 2.98156 D18 -0.18220 0.00011 0.00000 0.00508 0.00507 -0.17712 D19 0.78804 0.00001 0.00000 0.00773 0.00774 0.79579 D20 2.85161 0.00014 0.00000 0.01323 0.01323 2.86484 D21 -0.64862 0.00006 0.00000 0.00544 0.00545 -0.64318 D22 -2.16085 -0.00012 0.00000 0.00285 0.00286 -2.15799 D23 -0.09728 0.00002 0.00000 0.00834 0.00835 -0.08894 D24 2.68567 -0.00006 0.00000 0.00055 0.00056 2.68623 D25 -0.02718 0.00006 0.00000 0.00148 0.00148 -0.02570 D26 3.11919 0.00006 0.00000 0.00161 0.00161 3.12081 D27 3.13423 0.00001 0.00000 -0.00051 -0.00051 3.13372 D28 -0.00258 0.00001 0.00000 -0.00038 -0.00038 -0.00296 D29 0.00029 0.00000 0.00000 -0.00008 -0.00008 0.00021 D30 -3.13675 -0.00001 0.00000 -0.00028 -0.00028 -3.13704 D31 3.13728 0.00000 0.00000 -0.00021 -0.00021 3.13707 D32 0.00024 0.00000 0.00000 -0.00041 -0.00041 -0.00017 D33 0.02711 -0.00006 0.00000 -0.00121 -0.00121 0.02590 D34 -3.13433 -0.00001 0.00000 -0.00007 -0.00007 -3.13439 D35 -3.11921 -0.00005 0.00000 -0.00100 -0.00100 -3.12021 D36 0.00254 -0.00001 0.00000 0.00014 0.00014 0.00268 D37 -1.02747 0.00001 0.00000 0.00170 0.00172 -1.02575 D38 3.08746 -0.00001 0.00000 0.00327 0.00326 3.09071 D39 1.15488 -0.00005 0.00000 0.00240 0.00240 1.15729 D40 2.67643 0.00010 0.00000 0.00216 0.00218 2.67860 D41 0.50817 0.00008 0.00000 0.00374 0.00372 0.51188 D42 -1.42441 0.00004 0.00000 0.00287 0.00287 -1.42154 D43 0.87486 0.00011 0.00000 0.00443 0.00445 0.87930 D44 -1.29341 0.00010 0.00000 0.00600 0.00599 -1.28742 D45 3.05720 0.00006 0.00000 0.00513 0.00514 3.06234 D46 1.02697 -0.00002 0.00000 -0.00197 -0.00197 1.02500 D47 -1.15510 0.00003 0.00000 -0.00402 -0.00402 -1.15912 D48 -3.08751 0.00002 0.00000 -0.00359 -0.00360 -3.09110 D49 -2.67622 -0.00010 0.00000 -0.00268 -0.00268 -2.67890 D50 1.42491 -0.00005 0.00000 -0.00474 -0.00474 1.42017 D51 -0.50750 -0.00006 0.00000 -0.00431 -0.00431 -0.51181 D52 -0.87446 -0.00014 0.00000 -0.00475 -0.00475 -0.87920 D53 -3.05652 -0.00008 0.00000 -0.00681 -0.00680 -3.06332 D54 1.29426 -0.00009 0.00000 -0.00638 -0.00638 1.28788 Item Value Threshold Converged? Maximum Force 0.000962 0.000450 NO RMS Force 0.000184 0.000300 YES Maximum Displacement 0.018748 0.001800 NO RMS Displacement 0.004963 0.001200 NO Predicted change in Energy=-1.193304D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.783047 -0.731381 -0.443739 2 6 0 0.781463 0.728355 -0.441536 3 6 0 1.962104 1.412543 0.069555 4 6 0 3.045004 0.723505 0.504901 5 6 0 3.046326 -0.724244 0.503416 6 6 0 1.964759 -1.414380 0.066427 7 1 0 1.943398 2.502278 0.071431 8 1 0 3.936877 1.231860 0.869865 9 1 0 3.939194 -1.231712 0.867185 10 1 0 1.948144 -2.504162 0.065429 11 16 0 -1.613055 0.004842 0.738056 12 8 0 -1.140026 0.005094 2.081099 13 8 0 -2.960499 0.006311 0.271689 14 6 0 -0.378238 -1.415211 -0.712493 15 1 0 -1.120915 -1.090527 -1.434760 16 1 0 -0.481918 -2.466030 -0.469363 17 6 0 -0.381535 1.410650 -0.707795 18 1 0 -0.482217 2.463359 -0.469106 19 1 0 -1.123740 1.088847 -1.432680 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459739 0.000000 3 C 2.500011 1.457135 0.000000 4 C 2.851852 2.453444 1.355350 0.000000 5 C 2.453484 2.851768 2.435084 1.447750 0.000000 6 C 1.457120 2.499906 2.826926 2.435106 1.355372 7 H 3.473956 2.181750 1.089897 2.136695 3.437078 8 H 3.940369 3.453973 2.138427 1.089523 2.180300 9 H 3.454000 3.940290 3.396643 2.180298 1.089526 10 H 2.181617 3.473805 3.916732 3.437160 2.136807 11 S 2.771276 2.765614 3.900035 4.718935 4.721912 12 O 3.258130 3.252524 3.956062 4.529348 4.532831 13 O 3.882032 3.877153 5.123511 6.052671 6.055523 14 C 1.374204 2.452182 3.752998 4.216010 3.699122 15 H 2.176276 2.813159 4.246566 4.940432 4.610486 16 H 2.147045 3.435258 4.615951 4.854019 4.053224 17 C 2.452402 1.374403 2.469194 3.699185 4.216045 18 H 3.436263 2.146599 2.714604 4.051799 4.853579 19 H 2.815506 2.177641 3.447307 4.611521 4.942188 6 7 8 9 10 6 C 0.000000 7 H 3.916720 0.000000 8 H 3.396667 2.495078 0.000000 9 H 2.138452 4.308029 2.463575 0.000000 10 H 1.089909 5.006446 4.308136 2.495240 0.000000 11 S 3.907176 4.396582 5.685480 5.689746 4.407909 12 O 3.964025 4.447718 5.361621 5.366726 4.460502 13 O 5.130172 5.506193 7.030902 7.035133 5.517227 14 C 2.469079 4.620742 5.303872 4.601008 2.683845 15 H 3.446712 4.956498 6.023789 5.560898 3.697032 16 H 2.716481 5.555061 5.915545 4.780809 2.488505 17 C 3.753040 2.684056 4.601049 5.303898 4.620717 18 H 4.616422 2.485419 4.778894 5.915075 5.555956 19 H 4.248800 3.696955 5.561656 6.025586 4.958883 11 12 13 14 15 11 S 0.000000 12 O 1.423910 0.000000 13 O 1.425870 2.566727 0.000000 14 C 2.376009 3.225174 3.107639 0.000000 15 H 2.482572 3.682663 2.738447 1.085660 0.000000 16 H 2.973641 3.611705 3.578407 1.083551 1.797865 17 C 2.362926 3.213849 3.095580 2.825867 2.707591 18 H 2.963163 3.602683 3.567596 3.887590 3.737717 19 H 2.475195 3.677150 2.729550 2.710120 2.179377 16 17 18 19 16 H 0.000000 17 C 3.885303 0.000000 18 H 4.929389 1.084115 0.000000 19 H 3.738592 1.086226 1.797028 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 0.660099 -0.735398 -0.643441 2 6 0 0.655461 0.724314 -0.650788 3 6 0 1.797999 1.414574 -0.066503 4 6 0 2.850807 0.730924 0.444565 5 6 0 2.855110 -0.716798 0.452534 6 6 0 1.806492 -1.412297 -0.051167 7 1 0 1.777038 2.504251 -0.072927 8 1 0 3.715322 1.243733 0.864923 9 1 0 3.722724 -1.219795 0.878335 10 1 0 1.792153 -2.502101 -0.046224 11 16 0 -1.810986 0.002477 0.371078 12 8 0 -1.428634 0.012360 1.742657 13 8 0 -3.124307 -0.002263 -0.184145 14 6 0 -0.479298 -1.423722 -0.984645 15 1 0 -1.172769 -1.105406 -1.756934 16 1 0 -0.596877 -2.473231 -0.742183 17 6 0 -0.488535 1.402097 -0.998450 18 1 0 -0.607019 2.456046 -0.773822 19 1 0 -1.180072 1.073924 -1.769141 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0031486 0.7005393 0.6544435 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 337.6627893222 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\llt15\Desktop\comlab3\Q3\Cheletropic\che_q3_llt15_pm6_TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999987 0.004969 -0.000147 -0.000893 Ang= 0.58 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.400906115152E-02 A.U. after 15 cycles NFock= 14 Conv=0.69D-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 -0.000507905 -0.000316419 0.000321832 2 6 -0.000097126 0.000239966 0.000050899 3 6 0.000507747 -0.000161919 0.000117845 4 6 -0.000407111 0.000351167 -0.000167480 5 6 -0.000438741 -0.000394806 -0.000218303 6 6 0.000645157 0.000134656 0.000139943 7 1 0.000021990 -0.000012248 0.000010729 8 1 -0.000026968 0.000021815 -0.000002271 9 1 -0.000034630 -0.000021810 0.000008355 10 1 0.000026071 0.000014943 0.000036104 11 16 -0.000256291 -0.000315656 0.000130897 12 8 0.000170140 0.000038066 -0.000071095 13 8 0.000063059 0.000023490 -0.000042262 14 6 0.000179029 0.000498420 0.000203775 15 1 -0.000170573 -0.000160082 -0.000011018 16 1 0.000106623 -0.000139364 -0.000194562 17 6 0.000187009 0.000148492 -0.000317764 18 1 -0.000029213 -0.000065291 0.000052032 19 1 0.000061731 0.000116581 -0.000047656 ------------------------------------------------------------------- Cartesian Forces: Max 0.000645157 RMS 0.000223896 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000573221 RMS 0.000108088 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 10 11 12 13 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05790 0.00277 0.00444 0.01028 0.01153 Eigenvalues --- 0.01208 0.01315 0.01625 0.01794 0.02275 Eigenvalues --- 0.02498 0.02714 0.02753 0.02959 0.03093 Eigenvalues --- 0.03487 0.03703 0.04134 0.04798 0.05072 Eigenvalues --- 0.05185 0.05451 0.05491 0.06472 0.10349 Eigenvalues --- 0.10426 0.10912 0.11337 0.11483 0.11757 Eigenvalues --- 0.15016 0.15420 0.16077 0.25645 0.25712 Eigenvalues --- 0.26170 0.26275 0.26964 0.27029 0.27693 Eigenvalues --- 0.28133 0.30826 0.36826 0.39261 0.49320 Eigenvalues --- 0.49624 0.51295 0.52043 0.53537 0.54094 Eigenvalues --- 0.71482 Eigenvectors required to have negative eigenvalues: R16 R15 D10 D21 D13 1 -0.56940 -0.56652 0.24149 -0.22710 0.21486 D24 A24 A28 A35 D9 1 -0.20412 0.16291 0.12455 0.11327 0.08850 RFO step: Lambda0=4.226008335D-07 Lambda=-1.64264403D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00545288 RMS(Int)= 0.00002462 Iteration 2 RMS(Cart)= 0.00002411 RMS(Int)= 0.00000529 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000529 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75851 0.00025 0.00000 -0.00003 -0.00003 2.75848 R2 2.75356 0.00019 0.00000 0.00035 0.00035 2.75391 R3 2.59687 -0.00024 0.00000 -0.00012 -0.00013 2.59674 R4 2.75359 0.00008 0.00000 0.00005 0.00005 2.75364 R5 2.59724 -0.00005 0.00000 0.00007 0.00007 2.59732 R6 2.56124 -0.00050 0.00000 -0.00088 -0.00088 2.56036 R7 2.05961 -0.00001 0.00000 0.00000 0.00000 2.05961 R8 2.73585 0.00017 0.00000 0.00048 0.00048 2.73633 R9 2.05890 -0.00001 0.00000 0.00002 0.00002 2.05892 R10 2.56128 -0.00057 0.00000 -0.00107 -0.00107 2.56021 R11 2.05891 -0.00002 0.00000 0.00001 0.00001 2.05892 R12 2.05963 -0.00002 0.00000 -0.00003 -0.00003 2.05960 R13 2.69080 -0.00001 0.00000 0.00007 0.00007 2.69087 R14 2.69450 -0.00005 0.00000 -0.00056 -0.00056 2.69394 R15 4.49001 -0.00014 0.00000 -0.01316 -0.01316 4.47685 R16 4.46528 0.00027 0.00000 0.00803 0.00802 4.47331 R17 2.05160 0.00008 0.00000 0.00075 0.00075 2.05235 R18 2.04761 0.00008 0.00000 0.00064 0.00064 2.04826 R19 2.04868 -0.00005 0.00000 -0.00057 -0.00057 2.04811 R20 2.05267 -0.00004 0.00000 -0.00052 -0.00052 2.05215 A1 2.05905 -0.00008 0.00000 0.00009 0.00009 2.05914 A2 2.09093 0.00012 0.00000 -0.00029 -0.00029 2.09064 A3 2.11830 -0.00003 0.00000 0.00072 0.00072 2.11903 A4 2.05917 -0.00007 0.00000 -0.00002 -0.00002 2.05915 A5 2.09100 0.00001 0.00000 -0.00136 -0.00136 2.08964 A6 2.11820 0.00007 0.00000 0.00140 0.00140 2.11960 A7 2.11920 -0.00001 0.00000 -0.00017 -0.00017 2.11903 A8 2.04448 0.00003 0.00000 0.00006 0.00006 2.04454 A9 2.11937 -0.00002 0.00000 0.00012 0.00012 2.11948 A10 2.10457 0.00009 0.00000 0.00021 0.00021 2.10478 A11 2.12284 -0.00008 0.00000 -0.00024 -0.00024 2.12261 A12 2.05577 -0.00001 0.00000 0.00003 0.00003 2.05580 A13 2.10457 0.00008 0.00000 0.00018 0.00018 2.10475 A14 2.05576 -0.00001 0.00000 0.00003 0.00003 2.05578 A15 2.12285 -0.00008 0.00000 -0.00020 -0.00020 2.12264 A16 2.11925 -0.00002 0.00000 -0.00024 -0.00024 2.11901 A17 2.04428 0.00005 0.00000 0.00030 0.00030 2.04459 A18 2.11951 -0.00003 0.00000 -0.00004 -0.00004 2.11946 A19 2.24264 0.00012 0.00000 0.00246 0.00248 2.24512 A20 1.98590 -0.00009 0.00000 -0.00695 -0.00697 1.97893 A21 1.98657 -0.00015 0.00000 -0.00884 -0.00886 1.97771 A22 1.86717 0.00000 0.00000 0.00573 0.00573 1.87290 A23 1.86687 0.00001 0.00000 0.00679 0.00679 1.87366 A24 1.27778 0.00009 0.00000 -0.00018 -0.00019 1.27759 A25 1.59317 -0.00010 0.00000 -0.00011 -0.00012 1.59306 A26 2.16443 0.00013 0.00000 0.00016 0.00015 2.16458 A27 2.11714 -0.00007 0.00000 0.00005 0.00005 2.11719 A28 1.44234 0.00006 0.00000 0.00223 0.00223 1.44457 A29 1.97457 0.00017 0.00000 0.00361 0.00361 1.97819 A30 1.95396 -0.00009 0.00000 -0.00204 -0.00205 1.95191 A31 1.59793 -0.00019 0.00000 -0.00331 -0.00330 1.59463 A32 2.11529 0.00003 0.00000 0.00144 0.00143 2.11672 A33 2.16566 0.00003 0.00000 -0.00023 -0.00023 2.16544 A34 1.97641 0.00005 0.00000 -0.00112 -0.00112 1.97529 A35 1.44644 0.00012 0.00000 0.00286 0.00285 1.44930 A36 1.95104 -0.00004 0.00000 -0.00061 -0.00061 1.95043 D1 0.00094 -0.00005 0.00000 -0.00137 -0.00137 -0.00043 D2 -2.95912 -0.00009 0.00000 -0.00160 -0.00160 -2.96073 D3 2.96046 0.00002 0.00000 0.00191 0.00190 2.96237 D4 0.00040 -0.00002 0.00000 0.00168 0.00167 0.00207 D5 -0.02583 0.00005 0.00000 0.00188 0.00188 -0.02394 D6 3.13369 0.00003 0.00000 0.00060 0.00060 3.13430 D7 -2.98235 -0.00004 0.00000 -0.00133 -0.00133 -2.98368 D8 0.17717 -0.00006 0.00000 -0.00261 -0.00261 0.17456 D9 -0.79056 -0.00005 0.00000 -0.00550 -0.00551 -0.79607 D10 0.64030 -0.00006 0.00000 -0.00290 -0.00290 0.63740 D11 -2.85468 -0.00017 0.00000 -0.00986 -0.00986 -2.86454 D12 2.16264 0.00001 0.00000 -0.00219 -0.00219 2.16045 D13 -2.68969 0.00001 0.00000 0.00041 0.00041 -2.68928 D14 0.09852 -0.00010 0.00000 -0.00654 -0.00654 0.09197 D15 0.02448 0.00001 0.00000 0.00008 0.00009 0.02456 D16 -3.13421 0.00000 0.00000 0.00038 0.00038 -3.13383 D17 2.98156 0.00005 0.00000 0.00002 0.00002 2.98158 D18 -0.17712 0.00004 0.00000 0.00031 0.00031 -0.17681 D19 0.79579 -0.00002 0.00000 -0.00145 -0.00145 0.79433 D20 2.86484 -0.00007 0.00000 -0.00464 -0.00464 2.86021 D21 -0.64318 -0.00004 0.00000 -0.00267 -0.00268 -0.64585 D22 -2.15799 -0.00005 0.00000 -0.00153 -0.00153 -2.15952 D23 -0.08894 -0.00010 0.00000 -0.00471 -0.00471 -0.09365 D24 2.68623 -0.00006 0.00000 -0.00275 -0.00275 2.68348 D25 -0.02570 0.00002 0.00000 0.00078 0.00078 -0.02492 D26 3.12081 0.00000 0.00000 0.00051 0.00051 3.12132 D27 3.13372 0.00002 0.00000 0.00047 0.00047 3.13419 D28 -0.00296 0.00001 0.00000 0.00021 0.00021 -0.00275 D29 0.00021 -0.00002 0.00000 -0.00030 -0.00030 -0.00010 D30 -3.13704 0.00000 0.00000 -0.00011 -0.00011 -3.13714 D31 3.13707 0.00000 0.00000 -0.00005 -0.00005 3.13702 D32 -0.00017 0.00001 0.00000 0.00015 0.00015 -0.00003 D33 0.02590 -0.00002 0.00000 -0.00106 -0.00106 0.02484 D34 -3.13439 0.00001 0.00000 0.00028 0.00028 -3.13412 D35 -3.12021 -0.00003 0.00000 -0.00126 -0.00126 -3.12148 D36 0.00268 0.00000 0.00000 0.00007 0.00007 0.00275 D37 -1.02575 0.00013 0.00000 0.01173 0.01172 -1.01403 D38 3.09071 -0.00001 0.00000 0.01169 0.01168 3.10239 D39 1.15729 0.00006 0.00000 0.01291 0.01290 1.17019 D40 2.67860 0.00005 0.00000 0.00892 0.00893 2.68753 D41 0.51188 -0.00010 0.00000 0.00888 0.00889 0.52078 D42 -1.42154 -0.00003 0.00000 0.01011 0.01011 -1.41143 D43 0.87930 0.00002 0.00000 0.00305 0.00305 0.88235 D44 -1.28742 -0.00012 0.00000 0.00301 0.00301 -1.28441 D45 3.06234 -0.00006 0.00000 0.00423 0.00423 3.06657 D46 1.02500 -0.00006 0.00000 -0.00902 -0.00901 1.01599 D47 -1.15912 -0.00001 0.00000 -0.00848 -0.00847 -1.16759 D48 -3.09110 -0.00002 0.00000 -0.00896 -0.00895 -3.10005 D49 -2.67890 -0.00003 0.00000 -0.00723 -0.00723 -2.68613 D50 1.42017 0.00001 0.00000 -0.00669 -0.00669 1.41348 D51 -0.51181 0.00001 0.00000 -0.00717 -0.00718 -0.51899 D52 -0.87920 -0.00002 0.00000 -0.00274 -0.00275 -0.88195 D53 -3.06332 0.00003 0.00000 -0.00220 -0.00221 -3.06553 D54 1.28788 0.00003 0.00000 -0.00268 -0.00269 1.28519 Item Value Threshold Converged? Maximum Force 0.000573 0.000450 NO RMS Force 0.000108 0.000300 YES Maximum Displacement 0.034852 0.001800 NO RMS Displacement 0.005456 0.001200 NO Predicted change in Energy=-8.019065D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.781196 -0.729853 -0.441900 2 6 0 0.781573 0.729869 -0.442285 3 6 0 1.962627 1.413359 0.068870 4 6 0 3.043678 0.723649 0.506293 5 6 0 3.043476 -0.724355 0.506376 6 6 0 1.962236 -1.413743 0.069158 7 1 0 1.945325 2.503119 0.069169 8 1 0 3.935654 1.231494 0.871740 9 1 0 3.935326 -1.232396 0.871861 10 1 0 1.944598 -2.503495 0.069648 11 16 0 -1.610869 0.000219 0.737324 12 8 0 -1.121583 0.001382 2.074571 13 8 0 -2.962466 -0.000505 0.284067 14 6 0 -0.380345 -1.412214 -0.712924 15 1 0 -1.121939 -1.086214 -1.436309 16 1 0 -0.483324 -2.464983 -0.476512 17 6 0 -0.381096 1.411650 -0.711479 18 1 0 -0.484988 2.463521 -0.471843 19 1 0 -1.120908 1.089494 -1.438241 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459723 0.000000 3 C 2.500005 1.457164 0.000000 4 C 2.851414 2.452949 1.354883 0.000000 5 C 2.452992 2.851479 2.435049 1.448004 0.000000 6 C 1.457306 2.500122 2.827102 2.434963 1.354805 7 H 3.473974 2.181815 1.089897 2.136345 3.437102 8 H 3.939941 3.453479 2.137875 1.089532 2.180554 9 H 3.453557 3.940003 3.396521 2.180548 1.089533 10 H 2.181969 3.474096 3.916895 3.437018 2.136260 11 S 2.765059 2.765437 3.900470 4.716093 4.716065 12 O 3.238503 3.238404 3.940668 4.508943 4.509285 13 O 3.882523 3.883151 5.128534 6.053722 6.053489 14 C 1.374135 2.451901 3.752943 4.215724 3.698972 15 H 2.176641 2.812401 4.245936 4.939805 4.610386 16 H 2.147297 3.436309 4.617538 4.855205 4.053908 17 C 2.451455 1.374442 2.470220 3.699377 4.215849 18 H 3.435369 2.147231 2.717725 4.054058 4.854846 19 H 2.814378 2.177313 3.447385 4.610730 4.941021 6 7 8 9 10 6 C 0.000000 7 H 3.916898 0.000000 8 H 3.396438 2.494506 0.000000 9 H 2.137827 4.307957 2.463890 0.000000 10 H 1.089895 5.006614 4.307876 2.494441 0.000000 11 S 3.900360 4.399710 5.683135 5.683108 4.399513 12 O 3.941345 4.436918 5.341875 5.342383 4.437971 13 O 5.127974 5.513685 7.031874 7.031543 5.512732 14 C 2.469684 4.620632 5.303603 4.600967 2.684896 15 H 3.447585 4.955591 6.023131 5.561021 3.698681 16 H 2.717282 5.556810 5.916848 4.781406 2.488890 17 C 3.752792 2.685694 4.601453 5.303720 4.620322 18 H 4.616791 2.490117 4.781755 5.916462 5.555839 19 H 4.247850 3.697621 5.561025 6.024388 4.957885 11 12 13 14 15 11 S 0.000000 12 O 1.423949 0.000000 13 O 1.425573 2.568026 0.000000 14 C 2.369046 3.212136 3.107132 0.000000 15 H 2.478723 3.675478 2.743355 1.086059 0.000000 16 H 2.970181 3.605323 3.577469 1.083890 1.797233 17 C 2.367173 3.209244 3.106246 2.823865 2.704357 18 H 2.966066 3.598834 3.575014 3.884636 3.733165 19 H 2.481867 3.677476 2.746958 2.707963 2.175709 16 17 18 19 16 H 0.000000 17 C 3.885093 0.000000 18 H 4.928507 1.083814 0.000000 19 H 3.737078 1.085951 1.796182 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 0.655207 -0.730373 -0.646875 2 6 0 0.655405 0.729349 -0.648580 3 6 0 1.800044 1.413540 -0.061204 4 6 0 2.849957 0.724445 0.447265 5 6 0 2.849952 -0.723558 0.448669 6 6 0 1.800029 -1.413560 -0.058336 7 1 0 1.782608 2.503296 -0.063053 8 1 0 3.715792 1.232800 0.870329 9 1 0 3.715800 -1.231088 0.872700 10 1 0 1.782549 -2.503315 -0.058008 11 16 0 -1.809588 0.000295 0.371192 12 8 0 -1.409647 0.002774 1.737820 13 8 0 -3.128315 -0.001112 -0.170300 14 6 0 -0.485813 -1.413212 -0.993358 15 1 0 -1.178082 -1.088019 -1.764420 16 1 0 -0.604028 -2.465786 -0.763288 17 6 0 -0.487052 1.410652 -0.994568 18 1 0 -0.606683 2.462720 -0.763283 19 1 0 -1.177229 1.087687 -1.768286 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0052024 0.7019785 0.6556010 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 337.7798254122 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\llt15\Desktop\comlab3\Q3\Cheletropic\che_q3_llt15_pm6_TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 -0.002887 -0.000825 0.000609 Ang= -0.35 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.400582342400E-02 A.U. after 13 cycles NFock= 12 Conv=0.64D-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 0.000168394 -0.000258190 -0.000066389 2 6 -0.000201381 0.000155860 0.000176073 3 6 -0.000042431 0.000100477 -0.000014425 4 6 0.000053618 -0.000007567 -0.000015807 5 6 0.000097398 0.000050236 0.000016914 6 6 -0.000078239 -0.000095246 -0.000038878 7 1 -0.000010887 0.000000191 0.000005969 8 1 0.000007227 -0.000012155 0.000006171 9 1 0.000009069 0.000012656 0.000008638 10 1 -0.000016446 -0.000000456 -0.000001333 11 16 0.000128407 0.000040295 0.000006876 12 8 -0.000128563 -0.000003942 0.000073577 13 8 0.000017517 0.000007818 -0.000020697 14 6 -0.000150501 0.000075227 -0.000102296 15 1 -0.000016353 -0.000213736 -0.000044537 16 1 0.000060727 0.000049349 0.000034636 17 6 0.000059188 0.000057002 -0.000129181 18 1 0.000118320 0.000059667 0.000025630 19 1 -0.000075062 -0.000017488 0.000079059 ------------------------------------------------------------------- Cartesian Forces: Max 0.000258190 RMS 0.000086788 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000238117 RMS 0.000048001 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 10 11 12 13 14 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05676 0.00376 0.00694 0.01045 0.01171 Eigenvalues --- 0.01215 0.01318 0.01521 0.01797 0.02281 Eigenvalues --- 0.02499 0.02703 0.02753 0.02958 0.03149 Eigenvalues --- 0.03522 0.03658 0.03980 0.04758 0.04905 Eigenvalues --- 0.05093 0.05455 0.05488 0.06519 0.10337 Eigenvalues --- 0.10421 0.10912 0.11340 0.11477 0.11610 Eigenvalues --- 0.15017 0.15422 0.16083 0.25645 0.25711 Eigenvalues --- 0.26170 0.26279 0.26958 0.27032 0.27694 Eigenvalues --- 0.28133 0.30905 0.36821 0.39198 0.49241 Eigenvalues --- 0.49625 0.51288 0.52045 0.53547 0.54096 Eigenvalues --- 0.71509 Eigenvectors required to have negative eigenvalues: R16 R15 D10 D21 D13 1 -0.57776 -0.55894 0.24020 -0.23499 0.21003 D24 A24 A28 A35 D9 1 -0.20647 0.15751 0.11846 0.11391 0.09062 RFO step: Lambda0=1.429536603D-08 Lambda=-7.17345041D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00377214 RMS(Int)= 0.00000965 Iteration 2 RMS(Cart)= 0.00000990 RMS(Int)= 0.00000153 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000153 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75848 0.00024 0.00000 0.00027 0.00027 2.75875 R2 2.75391 0.00000 0.00000 -0.00001 -0.00001 2.75389 R3 2.59674 0.00009 0.00000 0.00018 0.00018 2.59692 R4 2.75364 0.00002 0.00000 0.00013 0.00013 2.75377 R5 2.59732 -0.00008 0.00000 -0.00009 -0.00009 2.59723 R6 2.56036 0.00007 0.00000 0.00020 0.00020 2.56056 R7 2.05961 0.00000 0.00000 0.00001 0.00001 2.05962 R8 2.73633 0.00004 0.00000 -0.00013 -0.00013 2.73620 R9 2.05892 0.00000 0.00000 -0.00001 -0.00001 2.05891 R10 2.56021 0.00014 0.00000 0.00030 0.00030 2.56051 R11 2.05892 0.00000 0.00000 -0.00001 -0.00001 2.05891 R12 2.05960 0.00000 0.00000 0.00001 0.00001 2.05962 R13 2.69087 0.00002 0.00000 -0.00015 -0.00015 2.69072 R14 2.69394 -0.00001 0.00000 0.00019 0.00019 2.69414 R15 4.47685 0.00011 0.00000 0.00138 0.00138 4.47823 R16 4.47331 0.00002 0.00000 0.00041 0.00041 4.47372 R17 2.05235 -0.00002 0.00000 -0.00031 -0.00031 2.05204 R18 2.04826 -0.00005 0.00000 0.00011 0.00011 2.04837 R19 2.04811 0.00005 0.00000 0.00027 0.00027 2.04838 R20 2.05215 0.00000 0.00000 -0.00007 -0.00007 2.05208 A1 2.05914 -0.00001 0.00000 -0.00013 -0.00013 2.05901 A2 2.09064 -0.00005 0.00000 0.00083 0.00082 2.09146 A3 2.11903 0.00006 0.00000 -0.00072 -0.00072 2.11831 A4 2.05915 0.00001 0.00000 -0.00008 -0.00008 2.05907 A5 2.08964 0.00008 0.00000 0.00155 0.00155 2.09119 A6 2.11960 -0.00008 0.00000 -0.00117 -0.00117 2.11843 A7 2.11903 -0.00002 0.00000 0.00016 0.00016 2.11919 A8 2.04454 0.00000 0.00000 -0.00007 -0.00007 2.04447 A9 2.11948 0.00002 0.00000 -0.00009 -0.00009 2.11939 A10 2.10478 0.00002 0.00000 -0.00008 -0.00008 2.10469 A11 2.12261 0.00000 0.00000 0.00013 0.00013 2.12274 A12 2.05580 -0.00003 0.00000 -0.00005 -0.00005 2.05575 A13 2.10475 0.00002 0.00000 -0.00006 -0.00006 2.10469 A14 2.05578 -0.00003 0.00000 -0.00005 -0.00005 2.05574 A15 2.12264 0.00001 0.00000 0.00011 0.00011 2.12275 A16 2.11901 -0.00003 0.00000 0.00018 0.00018 2.11919 A17 2.04459 0.00000 0.00000 -0.00014 -0.00013 2.04445 A18 2.11946 0.00003 0.00000 -0.00005 -0.00005 2.11941 A19 2.24512 -0.00004 0.00000 -0.00005 -0.00005 2.24507 A20 1.97893 0.00003 0.00000 0.00322 0.00321 1.98214 A21 1.97771 0.00003 0.00000 0.00396 0.00395 1.98166 A22 1.87290 -0.00002 0.00000 -0.00376 -0.00376 1.86914 A23 1.87366 -0.00001 0.00000 -0.00425 -0.00425 1.86942 A24 1.27759 0.00006 0.00000 0.00128 0.00128 1.27887 A25 1.59306 -0.00005 0.00000 0.00076 0.00076 1.59382 A26 2.16458 0.00007 0.00000 0.00184 0.00184 2.16642 A27 2.11719 -0.00003 0.00000 -0.00139 -0.00139 2.11580 A28 1.44457 0.00008 0.00000 -0.00001 -0.00001 1.44455 A29 1.97819 0.00003 0.00000 -0.00043 -0.00043 1.97776 A30 1.95191 -0.00005 0.00000 -0.00040 -0.00040 1.95151 A31 1.59463 -0.00004 0.00000 0.00025 0.00025 1.59488 A32 2.11672 -0.00003 0.00000 -0.00100 -0.00100 2.11572 A33 2.16544 0.00001 0.00000 0.00063 0.00063 2.16606 A34 1.97529 0.00007 0.00000 0.00154 0.00154 1.97684 A35 1.44930 -0.00004 0.00000 -0.00274 -0.00274 1.44655 A36 1.95043 0.00003 0.00000 0.00076 0.00076 1.95119 D1 -0.00043 0.00002 0.00000 0.00032 0.00032 -0.00011 D2 -2.96073 0.00000 0.00000 -0.00134 -0.00134 -2.96207 D3 2.96237 0.00002 0.00000 0.00012 0.00012 2.96249 D4 0.00207 0.00000 0.00000 -0.00154 -0.00154 0.00053 D5 -0.02394 -0.00002 0.00000 -0.00032 -0.00032 -0.02426 D6 3.13430 -0.00001 0.00000 -0.00006 -0.00006 3.13424 D7 -2.98368 -0.00001 0.00000 -0.00028 -0.00028 -2.98396 D8 0.17456 0.00000 0.00000 -0.00002 -0.00002 0.17454 D9 -0.79607 0.00002 0.00000 0.00301 0.00301 -0.79305 D10 0.63740 0.00008 0.00000 0.00338 0.00338 0.64078 D11 -2.86454 0.00002 0.00000 0.00350 0.00350 -2.86104 D12 2.16045 0.00002 0.00000 0.00288 0.00288 2.16332 D13 -2.68928 0.00008 0.00000 0.00324 0.00324 -2.68603 D14 0.09197 0.00002 0.00000 0.00336 0.00336 0.09533 D15 0.02456 -0.00001 0.00000 -0.00017 -0.00017 0.02439 D16 -3.13383 -0.00001 0.00000 -0.00040 -0.00040 -3.13424 D17 2.98158 0.00003 0.00000 0.00183 0.00182 2.98341 D18 -0.17681 0.00003 0.00000 0.00159 0.00159 -0.17522 D19 0.79433 0.00000 0.00000 -0.00089 -0.00089 0.79345 D20 2.86021 0.00004 0.00000 0.00082 0.00082 2.86103 D21 -0.64585 0.00008 0.00000 0.00230 0.00230 -0.64355 D22 -2.15952 -0.00004 0.00000 -0.00274 -0.00274 -2.16226 D23 -0.09365 0.00001 0.00000 -0.00103 -0.00103 -0.09468 D24 2.68348 0.00004 0.00000 0.00045 0.00045 2.68393 D25 -0.02492 -0.00001 0.00000 -0.00001 -0.00001 -0.02493 D26 3.12132 0.00000 0.00000 -0.00007 -0.00007 3.12125 D27 3.13419 0.00000 0.00000 0.00023 0.00023 3.13443 D28 -0.00275 0.00001 0.00000 0.00017 0.00017 -0.00258 D29 -0.00010 0.00001 0.00000 0.00003 0.00003 -0.00007 D30 -3.13714 0.00001 0.00000 -0.00002 -0.00002 -3.13717 D31 3.13702 0.00000 0.00000 0.00009 0.00009 3.13711 D32 -0.00003 0.00000 0.00000 0.00004 0.00004 0.00001 D33 0.02484 0.00001 0.00000 0.00014 0.00014 0.02498 D34 -3.13412 0.00000 0.00000 -0.00013 -0.00013 -3.13425 D35 -3.12148 0.00001 0.00000 0.00019 0.00019 -3.12128 D36 0.00275 0.00000 0.00000 -0.00008 -0.00008 0.00267 D37 -1.01403 -0.00004 0.00000 -0.00698 -0.00698 -1.02101 D38 3.10239 -0.00011 0.00000 -0.00873 -0.00874 3.09366 D39 1.17019 -0.00008 0.00000 -0.00829 -0.00829 1.16190 D40 2.68753 0.00001 0.00000 -0.00607 -0.00607 2.68147 D41 0.52078 -0.00006 0.00000 -0.00782 -0.00782 0.51295 D42 -1.41143 -0.00003 0.00000 -0.00738 -0.00738 -1.41881 D43 0.88235 0.00001 0.00000 -0.00271 -0.00271 0.87964 D44 -1.28441 -0.00006 0.00000 -0.00447 -0.00447 -1.28888 D45 3.06657 -0.00004 0.00000 -0.00402 -0.00402 3.06255 D46 1.01599 0.00005 0.00000 0.00574 0.00574 1.02174 D47 -1.16759 0.00009 0.00000 0.00623 0.00623 -1.16135 D48 -3.10005 0.00007 0.00000 0.00649 0.00649 -3.09356 D49 -2.68613 0.00000 0.00000 0.00514 0.00514 -2.68099 D50 1.41348 0.00003 0.00000 0.00563 0.00562 1.41910 D51 -0.51899 0.00002 0.00000 0.00588 0.00588 -0.51310 D52 -0.88195 0.00000 0.00000 0.00243 0.00242 -0.87953 D53 -3.06553 0.00004 0.00000 0.00291 0.00291 -3.06262 D54 1.28519 0.00002 0.00000 0.00317 0.00317 1.28836 Item Value Threshold Converged? Maximum Force 0.000238 0.000450 YES RMS Force 0.000048 0.000300 YES Maximum Displacement 0.022474 0.001800 NO RMS Displacement 0.003772 0.001200 NO Predicted change in Energy=-3.579826D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.781235 -0.730078 -0.441044 2 6 0 0.781198 0.729789 -0.440615 3 6 0 1.962967 1.413257 0.069110 4 6 0 3.044958 0.723647 0.504685 5 6 0 3.045075 -0.724289 0.504170 6 6 0 1.963181 -1.413749 0.068187 7 1 0 1.945519 2.503022 0.069690 8 1 0 3.937410 1.231488 0.868964 9 1 0 3.937610 -1.232237 0.868100 10 1 0 1.945823 -2.503512 0.068139 11 16 0 -1.613205 0.000849 0.736526 12 8 0 -1.133476 0.001298 2.077146 13 8 0 -2.961662 0.000855 0.273693 14 6 0 -0.380038 -1.413647 -0.710658 15 1 0 -1.122605 -1.091413 -1.434482 16 1 0 -0.481272 -2.465912 -0.470993 17 6 0 -0.380571 1.413213 -0.709291 18 1 0 -0.481936 2.465320 -0.468976 19 1 0 -1.122038 1.092095 -1.434769 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459867 0.000000 3 C 2.500126 1.457232 0.000000 4 C 2.851695 2.453210 1.354987 0.000000 5 C 2.453251 2.851684 2.435023 1.447936 0.000000 6 C 1.457298 2.500143 2.827005 2.435002 1.354966 7 H 3.474096 2.181836 1.089905 2.136390 3.437053 8 H 3.940217 3.453748 2.138044 1.089529 2.180459 9 H 3.453799 3.940205 3.396503 2.180454 1.089529 10 H 2.181880 3.474107 3.916806 3.437038 2.136379 11 S 2.766635 2.765896 3.902479 4.719605 4.720105 12 O 3.246893 3.245889 3.951430 4.522580 4.523386 13 O 3.879998 3.879508 5.127251 6.054359 6.054737 14 C 1.374232 2.452695 3.753545 4.216122 3.698976 15 H 2.177633 2.815851 4.249107 4.942003 4.611151 16 H 2.146612 3.436170 4.616705 4.853817 4.052077 17 C 2.452640 1.374395 2.469428 3.699119 4.216213 18 H 3.436125 2.146714 2.715497 4.052212 4.853909 19 H 2.816070 2.177594 3.447035 4.610975 4.942021 6 7 8 9 10 6 C 0.000000 7 H 3.916810 0.000000 8 H 3.396484 2.494648 0.000000 9 H 2.138031 4.307905 2.463725 0.000000 10 H 1.089902 5.006534 4.307896 2.494653 0.000000 11 S 3.903626 4.401142 5.686945 5.687649 4.402868 12 O 3.953170 4.446202 5.356020 5.357174 4.448850 13 O 5.128100 5.512066 7.033207 7.033760 5.513394 14 C 2.469266 4.621413 5.303990 4.600812 2.684019 15 H 3.447316 4.959423 6.025403 5.561249 3.696910 16 H 2.715348 5.556254 5.915320 4.779293 2.486537 17 C 3.753579 2.684248 4.600964 5.304078 4.621389 18 H 4.616743 2.486789 4.779440 5.915411 5.556240 19 H 4.249318 3.696487 5.560992 6.025426 4.959727 11 12 13 14 15 11 S 0.000000 12 O 1.423870 0.000000 13 O 1.425675 2.568016 0.000000 14 C 2.369776 3.215834 3.103956 0.000000 15 H 2.479314 3.677726 2.737342 1.085893 0.000000 16 H 2.970570 3.606316 3.576567 1.083950 1.796905 17 C 2.367392 3.213192 3.102103 2.826861 2.711027 18 H 2.967596 3.602589 3.574099 3.887825 3.740723 19 H 2.479230 3.677433 2.737491 2.711761 2.183508 16 17 18 19 16 H 0.000000 17 C 3.887742 0.000000 18 H 4.931233 1.083954 0.000000 19 H 3.741505 1.085914 1.796728 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 0.656379 -0.731025 -0.644850 2 6 0 0.655749 0.728842 -0.646664 3 6 0 1.800993 1.413652 -0.061022 4 6 0 2.852108 0.725226 0.446147 5 6 0 2.852819 -0.722709 0.447862 6 6 0 1.802362 -1.413351 -0.057591 7 1 0 1.783122 2.503408 -0.063267 8 1 0 3.718344 1.234050 0.867816 9 1 0 3.719555 -1.229673 0.870746 10 1 0 1.785467 -2.503122 -0.057115 11 16 0 -1.810915 0.000506 0.370822 12 8 0 -1.420811 0.003207 1.740207 13 8 0 -3.125845 -0.000842 -0.180093 14 6 0 -0.484277 -1.415565 -0.989552 15 1 0 -1.177522 -1.094783 -1.761350 16 1 0 -0.600718 -2.467517 -0.755486 17 6 0 -0.485994 1.411293 -0.992559 18 1 0 -0.603423 2.463712 -0.761081 19 1 0 -1.177783 1.088723 -1.764948 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0048606 0.7011481 0.6546932 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 337.7107810135 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\llt15\Desktop\comlab3\Q3\Cheletropic\che_q3_llt15_pm6_TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000267 0.000457 -0.000075 Ang= 0.06 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.400202833112E-02 A.U. after 13 cycles NFock= 12 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 -0.000082037 -0.000110846 -0.000038901 2 6 -0.000149235 0.000117496 0.000005959 3 6 0.000110307 0.000003894 0.000070824 4 6 -0.000070695 0.000080700 -0.000057270 5 6 -0.000068593 -0.000073451 -0.000044108 6 6 0.000098587 -0.000000995 0.000072659 7 1 -0.000002856 -0.000003008 0.000013433 8 1 -0.000002547 0.000001623 -0.000000777 9 1 -0.000001863 -0.000001880 -0.000001096 10 1 -0.000000600 0.000002368 0.000006606 11 16 -0.000010295 -0.000027362 0.000027717 12 8 -0.000031734 0.000001694 0.000028161 13 8 0.000004272 0.000005175 0.000027258 14 6 0.000042855 0.000131492 0.000002954 15 1 -0.000005931 -0.000057678 -0.000009222 16 1 0.000029303 0.000004338 -0.000032052 17 6 0.000142681 -0.000101382 -0.000071355 18 1 0.000034765 0.000004825 -0.000008732 19 1 -0.000036385 0.000022997 0.000007944 ------------------------------------------------------------------- Cartesian Forces: Max 0.000149235 RMS 0.000056753 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000139159 RMS 0.000026928 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 10 11 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 --- -0.05710 0.00481 0.00658 0.01000 0.01086 Eigenvalues --- 0.01221 0.01326 0.01629 0.01805 0.02288 Eigenvalues --- 0.02475 0.02747 0.02755 0.02963 0.03183 Eigenvalues --- 0.03513 0.03568 0.04065 0.04651 0.04831 Eigenvalues --- 0.05083 0.05464 0.05486 0.06503 0.10363 Eigenvalues --- 0.10401 0.10912 0.11351 0.11483 0.11655 Eigenvalues --- 0.15019 0.15423 0.16088 0.25646 0.25714 Eigenvalues --- 0.26172 0.26294 0.26957 0.27038 0.27700 Eigenvalues --- 0.28133 0.31296 0.36834 0.39134 0.49191 Eigenvalues --- 0.49629 0.51289 0.52047 0.53560 0.54096 Eigenvalues --- 0.71735 Eigenvectors required to have negative eigenvalues: R16 R15 D10 D21 D13 1 -0.59170 -0.54299 0.24294 -0.23855 0.19872 D24 A24 A28 A35 D9 1 -0.19643 0.15249 0.12352 0.11929 0.08777 RFO step: Lambda0=1.531759497D-07 Lambda=-7.05932846D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00060381 RMS(Int)= 0.00000034 Iteration 2 RMS(Cart)= 0.00000036 RMS(Int)= 0.00000014 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75875 0.00005 0.00000 -0.00007 -0.00007 2.75868 R2 2.75389 0.00004 0.00000 0.00005 0.00005 2.75395 R3 2.59692 -0.00009 0.00000 0.00003 0.00003 2.59695 R4 2.75377 0.00005 0.00000 0.00011 0.00011 2.75388 R5 2.59723 -0.00014 0.00000 -0.00032 -0.00032 2.59691 R6 2.56056 -0.00009 0.00000 -0.00013 -0.00013 2.56042 R7 2.05962 0.00000 0.00000 -0.00003 -0.00003 2.05960 R8 2.73620 0.00005 0.00000 0.00009 0.00009 2.73630 R9 2.05891 0.00000 0.00000 0.00001 0.00001 2.05892 R10 2.56051 -0.00008 0.00000 -0.00009 -0.00009 2.56043 R11 2.05891 0.00000 0.00000 0.00001 0.00001 2.05892 R12 2.05962 0.00000 0.00000 -0.00002 -0.00002 2.05959 R13 2.69072 0.00002 0.00000 0.00008 0.00008 2.69080 R14 2.69414 -0.00001 0.00000 0.00004 0.00004 2.69418 R15 4.47823 0.00003 0.00000 -0.00227 -0.00227 4.47595 R16 4.47372 0.00006 0.00000 0.00051 0.00051 4.47423 R17 2.05204 -0.00001 0.00000 -0.00001 -0.00001 2.05203 R18 2.04837 -0.00001 0.00000 0.00011 0.00011 2.04848 R19 2.04838 0.00000 0.00000 0.00009 0.00009 2.04846 R20 2.05208 0.00001 0.00000 0.00001 0.00001 2.05209 A1 2.05901 -0.00001 0.00000 0.00003 0.00003 2.05904 A2 2.09146 -0.00001 0.00000 -0.00026 -0.00026 2.09120 A3 2.11831 0.00002 0.00000 0.00020 0.00020 2.11851 A4 2.05907 0.00000 0.00000 0.00008 0.00008 2.05915 A5 2.09119 0.00000 0.00000 -0.00017 -0.00017 2.09101 A6 2.11843 0.00000 0.00000 0.00020 0.00020 2.11862 A7 2.11919 -0.00002 0.00000 -0.00015 -0.00015 2.11904 A8 2.04447 0.00001 0.00000 0.00003 0.00003 2.04450 A9 2.11939 0.00001 0.00000 0.00012 0.00012 2.11951 A10 2.10469 0.00002 0.00000 0.00006 0.00006 2.10475 A11 2.12274 -0.00001 0.00000 0.00001 0.00001 2.12275 A12 2.05575 -0.00001 0.00000 -0.00007 -0.00007 2.05568 A13 2.10469 0.00002 0.00000 0.00008 0.00008 2.10477 A14 2.05574 -0.00001 0.00000 -0.00007 -0.00007 2.05567 A15 2.12275 -0.00001 0.00000 -0.00001 -0.00001 2.12274 A16 2.11919 -0.00002 0.00000 -0.00013 -0.00013 2.11907 A17 2.04445 0.00001 0.00000 0.00004 0.00004 2.04449 A18 2.11941 0.00001 0.00000 0.00009 0.00009 2.11950 A19 2.24507 -0.00004 0.00000 -0.00072 -0.00072 2.24436 A20 1.98214 0.00002 0.00000 0.00041 0.00041 1.98255 A21 1.98166 0.00002 0.00000 0.00058 0.00058 1.98224 A22 1.86914 0.00002 0.00000 0.00017 0.00017 1.86931 A23 1.86942 0.00002 0.00000 -0.00004 -0.00004 1.86937 A24 1.27887 -0.00004 0.00000 -0.00004 -0.00004 1.27883 A25 1.59382 0.00000 0.00000 0.00047 0.00047 1.59428 A26 2.16642 0.00003 0.00000 0.00082 0.00082 2.16724 A27 2.11580 -0.00002 0.00000 -0.00061 -0.00061 2.11519 A28 1.44455 0.00003 0.00000 0.00131 0.00131 1.44586 A29 1.97776 0.00001 0.00000 0.00016 0.00016 1.97792 A30 1.95151 -0.00002 0.00000 -0.00077 -0.00077 1.95074 A31 1.59488 0.00000 0.00000 -0.00032 -0.00032 1.59456 A32 2.11572 -0.00003 0.00000 -0.00038 -0.00038 2.11534 A33 2.16606 0.00003 0.00000 0.00066 0.00066 2.16672 A34 1.97684 0.00001 0.00000 0.00052 0.00052 1.97735 A35 1.44655 0.00001 0.00000 0.00000 0.00000 1.44655 A36 1.95119 -0.00001 0.00000 -0.00026 -0.00026 1.95093 D1 -0.00011 0.00000 0.00000 -0.00014 -0.00014 -0.00025 D2 -2.96207 -0.00001 0.00000 -0.00079 -0.00079 -2.96286 D3 2.96249 0.00001 0.00000 -0.00031 -0.00031 2.96218 D4 0.00053 0.00000 0.00000 -0.00096 -0.00096 -0.00043 D5 -0.02426 -0.00001 0.00000 -0.00071 -0.00071 -0.02497 D6 3.13424 0.00000 0.00000 -0.00058 -0.00058 3.13366 D7 -2.98396 -0.00002 0.00000 -0.00050 -0.00050 -2.98446 D8 0.17454 -0.00001 0.00000 -0.00036 -0.00036 0.17418 D9 -0.79305 -0.00003 0.00000 0.00018 0.00018 -0.79287 D10 0.64078 0.00001 0.00000 0.00203 0.00203 0.64280 D11 -2.86104 -0.00003 0.00000 -0.00013 -0.00013 -2.86117 D12 2.16332 -0.00002 0.00000 -0.00001 -0.00001 2.16331 D13 -2.68603 0.00002 0.00000 0.00183 0.00183 -2.68420 D14 0.09533 -0.00003 0.00000 -0.00032 -0.00032 0.09502 D15 0.02439 0.00001 0.00000 0.00091 0.00091 0.02531 D16 -3.13424 0.00000 0.00000 0.00081 0.00081 -3.13343 D17 2.98341 0.00002 0.00000 0.00153 0.00153 2.98494 D18 -0.17522 0.00002 0.00000 0.00143 0.00143 -0.17379 D19 0.79345 0.00002 0.00000 0.00036 0.00036 0.79381 D20 2.86103 0.00002 0.00000 0.00063 0.00063 2.86166 D21 -0.64355 0.00002 0.00000 0.00063 0.00063 -0.64292 D22 -2.16226 0.00001 0.00000 -0.00030 -0.00030 -2.16256 D23 -0.09468 0.00001 0.00000 -0.00003 -0.00003 -0.09471 D24 2.68393 0.00001 0.00000 -0.00003 -0.00003 2.68390 D25 -0.02493 -0.00001 0.00000 -0.00084 -0.00084 -0.02578 D26 3.12125 -0.00001 0.00000 -0.00062 -0.00062 3.12063 D27 3.13443 -0.00001 0.00000 -0.00073 -0.00073 3.13369 D28 -0.00258 0.00000 0.00000 -0.00051 -0.00051 -0.00309 D29 -0.00007 0.00000 0.00000 -0.00004 -0.00004 -0.00011 D30 -3.13717 0.00001 0.00000 0.00015 0.00015 -3.13702 D31 3.13711 0.00000 0.00000 -0.00025 -0.00025 3.13685 D32 0.00001 0.00000 0.00000 -0.00007 -0.00007 -0.00006 D33 0.02498 0.00001 0.00000 0.00083 0.00083 0.02581 D34 -3.13425 0.00000 0.00000 0.00069 0.00069 -3.13356 D35 -3.12128 0.00001 0.00000 0.00063 0.00063 -3.12065 D36 0.00267 0.00000 0.00000 0.00049 0.00049 0.00317 D37 -1.02101 0.00001 0.00000 -0.00049 -0.00049 -1.02150 D38 3.09366 -0.00002 0.00000 -0.00117 -0.00117 3.09248 D39 1.16190 -0.00001 0.00000 -0.00088 -0.00088 1.16102 D40 2.68147 0.00001 0.00000 -0.00002 -0.00002 2.68145 D41 0.51295 -0.00001 0.00000 -0.00071 -0.00071 0.51224 D42 -1.41881 -0.00001 0.00000 -0.00041 -0.00041 -1.41922 D43 0.87964 0.00001 0.00000 0.00007 0.00007 0.87971 D44 -1.28888 -0.00002 0.00000 -0.00061 -0.00061 -1.28949 D45 3.06255 -0.00001 0.00000 -0.00032 -0.00032 3.06223 D46 1.02174 -0.00001 0.00000 -0.00007 -0.00007 1.02167 D47 -1.16135 0.00002 0.00000 0.00037 0.00037 -1.16098 D48 -3.09356 0.00002 0.00000 0.00064 0.00064 -3.09292 D49 -2.68099 -0.00002 0.00000 -0.00059 -0.00059 -2.68158 D50 1.41910 0.00000 0.00000 -0.00015 -0.00015 1.41895 D51 -0.51310 0.00001 0.00000 0.00012 0.00012 -0.51298 D52 -0.87953 -0.00002 0.00000 -0.00041 -0.00041 -0.87994 D53 -3.06262 0.00001 0.00000 0.00003 0.00003 -3.06259 D54 1.28836 0.00001 0.00000 0.00030 0.00030 1.28866 Item Value Threshold Converged? Maximum Force 0.000139 0.000450 YES RMS Force 0.000027 0.000300 YES Maximum Displacement 0.002708 0.001800 NO RMS Displacement 0.000604 0.001200 YES Predicted change in Energy=-2.763723D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.781152 -0.729912 -0.440668 2 6 0 0.781188 0.729918 -0.440123 3 6 0 1.962942 1.413417 0.069758 4 6 0 3.045170 0.723699 0.504355 5 6 0 3.045268 -0.724287 0.503622 6 6 0 1.963096 -1.413734 0.068447 7 1 0 1.945192 2.503163 0.071123 8 1 0 3.937865 1.231412 0.868228 9 1 0 3.938058 -1.232239 0.866931 10 1 0 1.945473 -2.503481 0.068836 11 16 0 -1.613200 0.000540 0.736233 12 8 0 -1.134474 0.000797 2.077255 13 8 0 -2.961657 0.000720 0.273335 14 6 0 -0.380397 -1.413105 -0.710123 15 1 0 -1.122661 -1.092208 -1.434843 16 1 0 -0.481239 -2.465461 -0.470432 17 6 0 -0.380321 1.413128 -0.709594 18 1 0 -0.481401 2.465401 -0.469679 19 1 0 -1.121882 1.092229 -1.435079 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459830 0.000000 3 C 2.500205 1.457290 0.000000 4 C 2.851636 2.453098 1.354918 0.000000 5 C 2.453148 2.851565 2.435045 1.447986 0.000000 6 C 1.457326 2.500158 2.827151 2.435060 1.354921 7 H 3.474147 2.181898 1.089892 2.136384 3.437100 8 H 3.940157 3.453678 2.137990 1.089533 2.180465 9 H 3.453723 3.940086 3.396478 2.180460 1.089533 10 H 2.181922 3.474113 3.916937 3.437106 2.136379 11 S 2.766149 2.765664 3.902461 4.719866 4.720254 12 O 3.247075 3.246316 3.952155 4.523939 4.524633 13 O 3.879723 3.879387 5.127264 6.054588 6.054900 14 C 1.374247 2.452493 3.753489 4.216087 3.699030 15 H 2.178106 2.816780 4.250050 4.942552 4.611360 16 H 2.146310 3.435853 4.616441 4.853505 4.051755 17 C 2.452338 1.374225 2.469468 3.699050 4.216052 18 H 3.435828 2.146371 2.715231 4.052033 4.853743 19 H 2.816131 2.177816 3.447294 4.611024 4.942007 6 7 8 9 10 6 C 0.000000 7 H 3.916939 0.000000 8 H 3.396492 2.494690 0.000000 9 H 2.137988 4.307907 2.463651 0.000000 10 H 1.089890 5.006644 4.307908 2.494675 0.000000 11 S 3.903331 4.400868 5.687424 5.687995 4.402237 12 O 3.953624 4.446430 5.357685 5.358716 4.448733 13 O 5.127948 5.511831 7.033627 7.034104 5.512964 14 C 2.469439 4.621240 5.303965 4.600963 2.684282 15 H 3.447485 4.960479 6.025967 5.561353 3.696781 16 H 2.715012 5.555905 5.915012 4.779075 2.486199 17 C 3.753411 2.684344 4.601008 5.303941 4.621157 18 H 4.616582 2.486412 4.779398 5.915293 5.556033 19 H 4.249415 3.696799 5.561083 6.025396 4.959794 11 12 13 14 15 11 S 0.000000 12 O 1.423910 0.000000 13 O 1.425697 2.567631 0.000000 14 C 2.368573 3.215156 3.103062 0.000000 15 H 2.479576 3.678265 2.737567 1.085887 0.000000 16 H 2.969603 3.605532 3.575992 1.084009 1.796479 17 C 2.367659 3.214024 3.102312 2.826233 2.711782 18 H 2.968288 3.603839 3.574688 3.887264 3.741569 19 H 2.479470 3.678025 2.737670 2.711468 2.184437 16 17 18 19 16 H 0.000000 17 C 3.887266 0.000000 18 H 4.930863 1.084000 0.000000 19 H 3.741407 1.085917 1.796611 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 0.656252 -0.730635 -0.644764 2 6 0 0.655864 0.729195 -0.645878 3 6 0 1.801169 1.413666 -0.059815 4 6 0 2.852504 0.724802 0.446114 5 6 0 2.853034 -0.723184 0.447036 6 6 0 1.802160 -1.413484 -0.057898 7 1 0 1.783077 2.503407 -0.060865 8 1 0 3.719074 1.233225 0.867591 9 1 0 3.720007 -1.230426 0.869110 10 1 0 1.784840 -2.503236 -0.057435 11 16 0 -1.810815 0.000317 0.370551 12 8 0 -1.421731 0.002235 1.740269 13 8 0 -3.125745 -0.000479 -0.180422 14 6 0 -0.484776 -1.414523 -0.989591 15 1 0 -1.177624 -1.094689 -1.762130 16 1 0 -0.600953 -2.466645 -0.755890 17 6 0 -0.485486 1.411708 -0.992272 18 1 0 -0.602475 2.464215 -0.760757 19 1 0 -1.177412 1.089747 -1.764798 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0052402 0.7011155 0.6546509 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 337.7121476834 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\llt15\Desktop\comlab3\Q3\Cheletropic\che_q3_llt15_pm6_TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000230 0.000028 0.000045 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.400177937769E-02 A.U. after 12 cycles NFock= 11 Conv=0.35D-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 0.000002001 -0.000025822 0.000005825 2 6 0.000039410 -0.000010003 -0.000016704 3 6 0.000012574 0.000002028 0.000017745 4 6 -0.000004159 0.000007989 -0.000019422 5 6 -0.000011502 -0.000012713 -0.000017238 6 6 0.000005998 0.000004059 0.000023398 7 1 0.000001369 0.000000149 0.000002602 8 1 -0.000003165 0.000000685 0.000005511 9 1 -0.000002986 -0.000000920 0.000004852 10 1 0.000003017 -0.000000288 -0.000001265 11 16 -0.000000782 -0.000012107 -0.000011254 12 8 0.000000034 -0.000001404 0.000014336 13 8 -0.000008952 0.000000286 0.000001937 14 6 -0.000007390 -0.000030768 0.000003143 15 1 0.000014039 0.000018665 0.000011817 16 1 0.000008177 -0.000004225 -0.000007305 17 6 -0.000047250 0.000056107 -0.000024331 18 1 0.000006537 0.000005370 -0.000003852 19 1 -0.000006969 0.000002911 0.000010205 ------------------------------------------------------------------- Cartesian Forces: Max 0.000056107 RMS 0.000015376 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000058890 RMS 0.000009067 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 10 11 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 --- -0.05652 0.00442 0.00597 0.00945 0.01065 Eigenvalues --- 0.01224 0.01328 0.01701 0.01819 0.02290 Eigenvalues --- 0.02429 0.02753 0.02764 0.02966 0.03208 Eigenvalues --- 0.03508 0.03605 0.04063 0.04702 0.04947 Eigenvalues --- 0.05103 0.05467 0.05485 0.06443 0.10377 Eigenvalues --- 0.10387 0.10912 0.11358 0.11484 0.11696 Eigenvalues --- 0.15019 0.15424 0.16089 0.25650 0.25723 Eigenvalues --- 0.26173 0.26305 0.26980 0.27040 0.27706 Eigenvalues --- 0.28133 0.31701 0.36865 0.39194 0.49208 Eigenvalues --- 0.49632 0.51293 0.52058 0.53572 0.54096 Eigenvalues --- 0.72002 Eigenvectors required to have negative eigenvalues: R16 R15 D21 D10 D24 1 -0.60020 -0.53365 -0.24740 0.23209 -0.19394 D13 A24 A35 A28 D41 1 0.18491 0.15387 0.12150 0.11895 0.08869 RFO step: Lambda0=3.857384523D-09 Lambda=-1.09769194D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00047054 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75868 0.00003 0.00000 0.00005 0.00005 2.75873 R2 2.75395 0.00000 0.00000 -0.00003 -0.00003 2.75391 R3 2.59695 0.00000 0.00000 0.00009 0.00009 2.59704 R4 2.75388 0.00001 0.00000 0.00002 0.00002 2.75390 R5 2.59691 0.00006 0.00000 0.00021 0.00021 2.59712 R6 2.56042 -0.00001 0.00000 0.00000 0.00000 2.56042 R7 2.05960 0.00000 0.00000 0.00000 0.00000 2.05960 R8 2.73630 0.00001 0.00000 -0.00002 -0.00002 2.73628 R9 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R10 2.56043 -0.00002 0.00000 -0.00002 -0.00002 2.56041 R11 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R12 2.05959 0.00000 0.00000 0.00000 0.00000 2.05960 R13 2.69080 0.00001 0.00000 0.00004 0.00004 2.69084 R14 2.69418 0.00001 0.00000 0.00006 0.00006 2.69424 R15 4.47595 0.00001 0.00000 -0.00144 -0.00144 4.47451 R16 4.47423 0.00002 0.00000 0.00091 0.00091 4.47514 R17 2.05203 -0.00001 0.00000 -0.00001 -0.00001 2.05202 R18 2.04848 0.00000 0.00000 0.00002 0.00002 2.04850 R19 2.04846 0.00000 0.00000 -0.00001 -0.00001 2.04845 R20 2.05209 0.00000 0.00000 -0.00008 -0.00008 2.05201 A1 2.05904 0.00000 0.00000 0.00004 0.00004 2.05909 A2 2.09120 0.00000 0.00000 0.00002 0.00002 2.09122 A3 2.11851 0.00000 0.00000 -0.00005 -0.00005 2.11845 A4 2.05915 -0.00001 0.00000 -0.00006 -0.00006 2.05909 A5 2.09101 0.00000 0.00000 0.00020 0.00020 2.09121 A6 2.11862 0.00000 0.00000 -0.00017 -0.00017 2.11845 A7 2.11904 0.00000 0.00000 0.00001 0.00001 2.11905 A8 2.04450 0.00000 0.00000 0.00002 0.00002 2.04452 A9 2.11951 0.00000 0.00000 -0.00002 -0.00002 2.11948 A10 2.10475 0.00001 0.00000 0.00001 0.00001 2.10476 A11 2.12275 0.00000 0.00000 -0.00001 -0.00001 2.12273 A12 2.05568 0.00000 0.00000 0.00000 0.00000 2.05568 A13 2.10477 0.00001 0.00000 0.00000 0.00000 2.10477 A14 2.05567 0.00000 0.00000 0.00000 0.00000 2.05568 A15 2.12274 0.00000 0.00000 -0.00001 -0.00001 2.12273 A16 2.11907 0.00000 0.00000 -0.00002 -0.00002 2.11905 A17 2.04449 0.00000 0.00000 0.00003 0.00003 2.04453 A18 2.11950 0.00000 0.00000 -0.00002 -0.00002 2.11948 A19 2.24436 0.00000 0.00000 -0.00019 -0.00019 2.24417 A20 1.98255 -0.00001 0.00000 0.00015 0.00015 1.98270 A21 1.98224 0.00000 0.00000 0.00043 0.00043 1.98267 A22 1.86931 0.00001 0.00000 -0.00013 -0.00013 1.86918 A23 1.86937 -0.00001 0.00000 -0.00033 -0.00033 1.86904 A24 1.27883 0.00002 0.00000 0.00028 0.00028 1.27911 A25 1.59428 0.00000 0.00000 0.00020 0.00020 1.59449 A26 2.16724 -0.00001 0.00000 -0.00027 -0.00027 2.16698 A27 2.11519 0.00000 0.00000 -0.00009 -0.00009 2.11510 A28 1.44586 -0.00001 0.00000 0.00013 0.00013 1.44599 A29 1.97792 0.00001 0.00000 0.00018 0.00018 1.97810 A30 1.95074 0.00001 0.00000 0.00016 0.00016 1.95090 A31 1.59456 -0.00002 0.00000 -0.00022 -0.00022 1.59433 A32 2.11534 0.00000 0.00000 -0.00013 -0.00013 2.11520 A33 2.16672 0.00000 0.00000 0.00011 0.00011 2.16683 A34 1.97735 0.00002 0.00000 0.00043 0.00043 1.97778 A35 1.44655 0.00000 0.00000 -0.00050 -0.00050 1.44604 A36 1.95093 0.00000 0.00000 0.00015 0.00015 1.95108 D1 -0.00025 0.00000 0.00000 0.00005 0.00005 -0.00020 D2 -2.96286 0.00000 0.00000 0.00030 0.00030 -2.96257 D3 2.96218 0.00000 0.00000 0.00011 0.00011 2.96229 D4 -0.00043 0.00000 0.00000 0.00036 0.00036 -0.00007 D5 -0.02497 0.00000 0.00000 -0.00035 -0.00035 -0.02532 D6 3.13366 0.00000 0.00000 -0.00020 -0.00020 3.13346 D7 -2.98446 0.00000 0.00000 -0.00042 -0.00042 -2.98488 D8 0.17418 0.00000 0.00000 -0.00027 -0.00027 0.17390 D9 -0.79287 0.00000 0.00000 -0.00026 -0.00026 -0.79313 D10 0.64280 -0.00001 0.00000 0.00006 0.00006 0.64286 D11 -2.86117 -0.00001 0.00000 -0.00059 -0.00059 -2.86176 D12 2.16331 0.00000 0.00000 -0.00018 -0.00018 2.16313 D13 -2.68420 -0.00001 0.00000 0.00013 0.00013 -2.68407 D14 0.09502 -0.00001 0.00000 -0.00052 -0.00052 0.09450 D15 0.02531 0.00000 0.00000 0.00032 0.00032 0.02563 D16 -3.13343 0.00000 0.00000 0.00031 0.00031 -3.13312 D17 2.98494 0.00000 0.00000 0.00011 0.00011 2.98505 D18 -0.17379 0.00000 0.00000 0.00010 0.00010 -0.17370 D19 0.79381 -0.00001 0.00000 -0.00073 -0.00073 0.79307 D20 2.86166 0.00000 0.00000 -0.00042 -0.00042 2.86124 D21 -0.64292 0.00000 0.00000 0.00004 0.00004 -0.64288 D22 -2.16256 -0.00001 0.00000 -0.00049 -0.00049 -2.16305 D23 -0.09471 0.00000 0.00000 -0.00017 -0.00017 -0.09488 D24 2.68390 0.00001 0.00000 0.00028 0.00028 2.68418 D25 -0.02578 0.00000 0.00000 -0.00040 -0.00040 -0.02618 D26 3.12063 0.00000 0.00000 -0.00009 -0.00009 3.12053 D27 3.13369 0.00000 0.00000 -0.00039 -0.00039 3.13330 D28 -0.00309 0.00000 0.00000 -0.00008 -0.00008 -0.00317 D29 -0.00011 0.00000 0.00000 0.00009 0.00009 -0.00002 D30 -3.13702 0.00001 0.00000 0.00030 0.00030 -3.13672 D31 3.13685 -0.00001 0.00000 -0.00021 -0.00021 3.13665 D32 -0.00006 0.00000 0.00000 0.00000 0.00000 -0.00006 D33 0.02581 0.00000 0.00000 0.00029 0.00029 0.02610 D34 -3.13356 0.00000 0.00000 0.00014 0.00014 -3.13342 D35 -3.12065 0.00000 0.00000 0.00008 0.00008 -3.12057 D36 0.00317 0.00000 0.00000 -0.00007 -0.00007 0.00309 D37 -1.02150 -0.00001 0.00000 -0.00067 -0.00067 -1.02218 D38 3.09248 0.00000 0.00000 -0.00037 -0.00037 3.09211 D39 1.16102 -0.00001 0.00000 -0.00060 -0.00060 1.16042 D40 2.68145 0.00000 0.00000 -0.00038 -0.00038 2.68107 D41 0.51224 0.00001 0.00000 -0.00007 -0.00007 0.51217 D42 -1.41922 0.00000 0.00000 -0.00031 -0.00031 -1.41953 D43 0.87971 0.00001 0.00000 -0.00012 -0.00012 0.87959 D44 -1.28949 0.00001 0.00000 0.00018 0.00018 -1.28931 D45 3.06223 0.00001 0.00000 -0.00005 -0.00005 3.06218 D46 1.02167 0.00000 0.00000 0.00053 0.00053 1.02220 D47 -1.16098 0.00000 0.00000 0.00067 0.00067 -1.16032 D48 -3.09292 0.00001 0.00000 0.00070 0.00070 -3.09222 D49 -2.68158 0.00000 0.00000 0.00033 0.00033 -2.68125 D50 1.41895 0.00000 0.00000 0.00046 0.00046 1.41942 D51 -0.51298 0.00000 0.00000 0.00050 0.00050 -0.51249 D52 -0.87994 0.00001 0.00000 0.00034 0.00034 -0.87959 D53 -3.06259 0.00001 0.00000 0.00047 0.00047 -3.06211 D54 1.28866 0.00001 0.00000 0.00051 0.00051 1.28917 Item Value Threshold Converged? Maximum Force 0.000059 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.002026 0.001800 NO RMS Displacement 0.000471 0.001200 YES Predicted change in Energy=-5.295787D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.781086 -0.729827 -0.440416 2 6 0 0.781241 0.730031 -0.440214 3 6 0 1.963112 1.413481 0.069495 4 6 0 3.045405 0.723721 0.503863 5 6 0 3.045308 -0.724255 0.503530 6 6 0 1.962923 -1.413672 0.068865 7 1 0 1.945410 2.503228 0.070915 8 1 0 3.938203 1.231412 0.867518 9 1 0 3.938061 -1.232233 0.866900 10 1 0 1.945126 -2.503418 0.069688 11 16 0 -1.613247 -0.000048 0.736005 12 8 0 -1.135310 -0.000275 2.077333 13 8 0 -2.961547 0.000234 0.272550 14 6 0 -0.380525 -1.413036 -0.709810 15 1 0 -1.122521 -1.092063 -1.434765 16 1 0 -0.481169 -2.465472 -0.470337 17 6 0 -0.380251 1.413563 -0.709514 18 1 0 -0.480978 2.465813 -0.469372 19 1 0 -1.122153 1.092815 -1.434656 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459858 0.000000 3 C 2.500193 1.457301 0.000000 4 C 2.851597 2.453112 1.354918 0.000000 5 C 2.453114 2.851596 2.435046 1.447976 0.000000 6 C 1.457309 2.500199 2.827153 2.435044 1.354912 7 H 3.474155 2.181919 1.089892 2.136371 3.437089 8 H 3.940119 3.453687 2.137984 1.089534 2.180455 9 H 3.453690 3.940118 3.396480 2.180455 1.089535 10 H 2.181930 3.474164 3.916940 3.437084 2.136361 11 S 2.765750 2.765877 3.902902 4.720251 4.720239 12 O 3.247134 3.247238 3.953523 4.525302 4.525325 13 O 3.879254 3.879317 5.127452 6.054784 6.054795 14 C 1.374295 2.452573 3.753551 4.216127 3.699046 15 H 2.177995 2.816641 4.249903 4.942363 4.611189 16 H 2.146310 3.435961 4.616515 4.853529 4.051703 17 C 2.452598 1.374337 2.469455 3.699093 4.216183 18 H 3.435951 2.146390 2.715025 4.051845 4.853635 19 H 2.816533 2.177944 3.447341 4.611142 4.942271 6 7 8 9 10 6 C 0.000000 7 H 3.916940 0.000000 8 H 3.396476 2.494657 0.000000 9 H 2.137978 4.307890 2.463645 0.000000 10 H 1.089891 5.006646 4.307882 2.494643 0.000000 11 S 3.902871 4.401451 5.687916 5.687920 4.401461 12 O 3.953566 4.447929 5.359220 5.359287 4.448084 13 O 5.127477 5.512155 7.033942 7.033976 5.512247 14 C 2.469429 4.621323 5.304006 4.600965 2.684250 15 H 3.447361 4.960381 6.025775 5.561186 3.696723 16 H 2.714886 5.556008 5.915037 4.778983 2.485956 17 C 3.753611 2.684239 4.601006 5.304067 4.621393 18 H 4.616574 2.486095 4.779140 5.915156 5.556062 19 H 4.249794 3.696749 5.561153 6.025676 4.960257 11 12 13 14 15 11 S 0.000000 12 O 1.423933 0.000000 13 O 1.425729 2.567564 0.000000 14 C 2.367809 3.214617 3.102264 0.000000 15 H 2.479022 3.677907 2.736797 1.085883 0.000000 16 H 2.969036 3.604958 3.575453 1.084020 1.796582 17 C 2.368143 3.214898 3.102424 2.826599 2.712031 18 H 2.969080 3.604920 3.575297 3.887592 3.741930 19 H 2.479373 3.678191 2.737089 2.711956 2.184878 16 17 18 19 16 H 0.000000 17 C 3.887712 0.000000 18 H 4.931285 1.083995 0.000000 19 H 3.741949 1.085877 1.796665 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 0.656050 -0.729871 -0.645167 2 6 0 0.656117 0.729987 -0.645154 3 6 0 1.801708 1.413576 -0.058591 4 6 0 2.852982 0.723938 0.446408 5 6 0 2.852981 -0.724039 0.446266 6 6 0 1.801703 -1.413578 -0.058846 7 1 0 1.783894 2.503322 -0.058491 8 1 0 3.719786 1.231731 0.868168 9 1 0 3.719810 -1.231915 0.867878 10 1 0 1.783947 -2.503324 -0.059052 11 16 0 -1.810793 -0.000078 0.370442 12 8 0 -1.422493 -0.000099 1.740408 13 8 0 -3.125538 0.000062 -0.181055 14 6 0 -0.485196 -1.413184 -0.990603 15 1 0 -1.177705 -1.092351 -1.763027 16 1 0 -0.601384 -2.465595 -0.758157 17 6 0 -0.485086 1.413414 -0.990675 18 1 0 -0.601508 2.465691 -0.757853 19 1 0 -1.177457 1.092526 -1.763192 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0052751 0.7010884 0.6545968 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 337.7088969022 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\llt15\Desktop\comlab3\Q3\Cheletropic\che_q3_llt15_pm6_TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000535 0.000025 0.000068 Ang= -0.06 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.400176319823E-02 A.U. after 11 cycles NFock= 10 Conv=0.87D-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 0.000003383 0.000016989 -0.000008192 2 6 -0.000049615 0.000012742 0.000005295 3 6 0.000006668 -0.000003284 -0.000000760 4 6 -0.000005536 0.000006054 0.000000515 5 6 0.000002584 -0.000002389 -0.000003082 6 6 -0.000000496 0.000002914 -0.000002683 7 1 0.000002411 0.000000390 -0.000003650 8 1 -0.000001022 0.000000735 0.000001600 9 1 -0.000000982 -0.000000462 0.000001838 10 1 -0.000000201 -0.000000225 -0.000000307 11 16 -0.000014298 0.000013870 0.000002882 12 8 0.000006084 -0.000001687 -0.000005596 13 8 0.000002042 -0.000002946 0.000005020 14 6 0.000011987 0.000000688 -0.000001667 15 1 0.000003017 0.000000292 -0.000010321 16 1 -0.000008246 0.000005101 0.000003709 17 6 0.000044164 -0.000056707 0.000029924 18 1 0.000001266 0.000001941 -0.000010980 19 1 -0.000003211 0.000005983 -0.000003545 ------------------------------------------------------------------- Cartesian Forces: Max 0.000056707 RMS 0.000013468 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000053317 RMS 0.000006679 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 10 11 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 --- -0.05627 0.00550 0.00616 0.00915 0.01067 Eigenvalues --- 0.01226 0.01338 0.01702 0.01854 0.02318 Eigenvalues --- 0.02442 0.02737 0.02756 0.02970 0.03258 Eigenvalues --- 0.03467 0.03635 0.04124 0.04706 0.04928 Eigenvalues --- 0.05099 0.05471 0.05484 0.06390 0.10351 Eigenvalues --- 0.10388 0.10912 0.11354 0.11484 0.11792 Eigenvalues --- 0.15020 0.15426 0.16091 0.25652 0.25729 Eigenvalues --- 0.26176 0.26311 0.26993 0.27048 0.27709 Eigenvalues --- 0.28133 0.31935 0.36957 0.39231 0.49420 Eigenvalues --- 0.49649 0.51295 0.52073 0.53595 0.54095 Eigenvalues --- 0.72204 Eigenvectors required to have negative eigenvalues: R16 R15 D21 D10 D24 1 -0.60198 -0.53184 -0.25002 0.23104 -0.19741 D13 A24 A35 A28 D19 1 0.18565 0.15160 0.12302 0.12070 -0.08778 RFO step: Lambda0=1.416665396D-12 Lambda=-4.21224365D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00020433 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75873 -0.00002 0.00000 -0.00002 -0.00002 2.75871 R2 2.75391 0.00000 0.00000 0.00000 0.00000 2.75392 R3 2.59704 0.00000 0.00000 -0.00003 -0.00003 2.59701 R4 2.75390 0.00000 0.00000 0.00000 0.00000 2.75390 R5 2.59712 -0.00005 0.00000 -0.00009 -0.00009 2.59703 R6 2.56042 -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 0.00000 0.00000 0.00001 0.00001 2.73629 R9 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R10 2.56041 0.00000 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 2.69084 0.00000 0.00000 -0.00001 -0.00001 2.69084 R14 2.69424 0.00000 0.00000 -0.00003 -0.00003 2.69421 R15 4.47451 0.00000 0.00000 0.00058 0.00058 4.47509 R16 4.47514 -0.00001 0.00000 -0.00043 -0.00043 4.47471 R17 2.05202 0.00000 0.00000 0.00000 0.00000 2.05203 R18 2.04850 0.00000 0.00000 -0.00002 -0.00002 2.04848 R19 2.04845 0.00000 0.00000 0.00002 0.00002 2.04847 R20 2.05201 0.00000 0.00000 0.00003 0.00003 2.05204 A1 2.05909 0.00000 0.00000 0.00000 0.00000 2.05909 A2 2.09122 -0.00001 0.00000 -0.00004 -0.00004 2.09118 A3 2.11845 0.00000 0.00000 0.00004 0.00004 2.11850 A4 2.05909 0.00000 0.00000 0.00001 0.00001 2.05910 A5 2.09121 0.00000 0.00000 -0.00006 -0.00006 2.09114 A6 2.11845 0.00000 0.00000 0.00006 0.00006 2.11851 A7 2.11905 0.00000 0.00000 0.00000 0.00000 2.11904 A8 2.04452 0.00000 0.00000 0.00000 0.00000 2.04452 A9 2.11948 0.00000 0.00000 0.00000 0.00000 2.11949 A10 2.10476 0.00000 0.00000 0.00000 0.00000 2.10476 A11 2.12273 0.00000 0.00000 0.00000 0.00000 2.12273 A12 2.05568 0.00000 0.00000 0.00000 0.00000 2.05568 A13 2.10477 0.00000 0.00000 0.00000 0.00000 2.10477 A14 2.05568 0.00000 0.00000 0.00000 0.00000 2.05568 A15 2.12273 0.00000 0.00000 0.00000 0.00000 2.12273 A16 2.11905 0.00000 0.00000 0.00000 0.00000 2.11905 A17 2.04453 0.00000 0.00000 -0.00001 -0.00001 2.04452 A18 2.11948 0.00000 0.00000 0.00001 0.00001 2.11948 A19 2.24417 0.00000 0.00000 0.00006 0.00006 2.24422 A20 1.98270 0.00000 0.00000 -0.00020 -0.00020 1.98250 A21 1.98267 0.00000 0.00000 -0.00024 -0.00024 1.98243 A22 1.86918 0.00000 0.00000 0.00019 0.00019 1.86937 A23 1.86904 0.00001 0.00000 0.00024 0.00024 1.86928 A24 1.27911 -0.00001 0.00000 -0.00012 -0.00012 1.27899 A25 1.59449 0.00000 0.00000 -0.00011 -0.00011 1.59438 A26 2.16698 0.00000 0.00000 0.00000 0.00000 2.16698 A27 2.11510 0.00000 0.00000 0.00008 0.00008 2.11518 A28 1.44599 0.00001 0.00000 0.00001 0.00001 1.44601 A29 1.97810 -0.00001 0.00000 -0.00010 -0.00010 1.97800 A30 1.95090 0.00000 0.00000 -0.00002 -0.00002 1.95088 A31 1.59433 0.00001 0.00000 0.00011 0.00011 1.59444 A32 2.11520 -0.00001 0.00000 0.00001 0.00001 2.11522 A33 2.16683 0.00001 0.00000 0.00003 0.00003 2.16686 A34 1.97778 0.00000 0.00000 -0.00006 -0.00006 1.97772 A35 1.44604 0.00000 0.00000 0.00020 0.00020 1.44625 A36 1.95108 0.00000 0.00000 -0.00013 -0.00013 1.95095 D1 -0.00020 0.00000 0.00000 0.00008 0.00008 -0.00013 D2 -2.96257 0.00000 0.00000 0.00001 0.00001 -2.96256 D3 2.96229 0.00000 0.00000 0.00007 0.00007 2.96236 D4 -0.00007 0.00000 0.00000 0.00000 0.00000 -0.00007 D5 -0.02532 0.00000 0.00000 0.00005 0.00005 -0.02527 D6 3.13346 0.00000 0.00000 0.00003 0.00003 3.13348 D7 -2.98488 0.00000 0.00000 0.00007 0.00007 -2.98480 D8 0.17390 0.00000 0.00000 0.00005 0.00005 0.17395 D9 -0.79313 0.00000 0.00000 0.00001 0.00001 -0.79312 D10 0.64286 0.00000 0.00000 -0.00005 -0.00005 0.64282 D11 -2.86176 0.00000 0.00000 0.00017 0.00017 -2.86159 D12 2.16313 0.00000 0.00000 -0.00001 -0.00001 2.16312 D13 -2.68407 0.00000 0.00000 -0.00006 -0.00006 -2.68413 D14 0.09450 0.00000 0.00000 0.00016 0.00016 0.09466 D15 0.02563 0.00000 0.00000 -0.00018 -0.00018 0.02545 D16 -3.13312 0.00000 0.00000 -0.00017 -0.00017 -3.13329 D17 2.98505 0.00000 0.00000 -0.00012 -0.00012 2.98492 D18 -0.17370 0.00000 0.00000 -0.00012 -0.00012 -0.17382 D19 0.79307 0.00001 0.00000 0.00022 0.00022 0.79330 D20 2.86124 0.00001 0.00000 0.00023 0.00023 2.86148 D21 -0.64288 0.00000 0.00000 -0.00009 -0.00009 -0.64298 D22 -2.16305 0.00000 0.00000 0.00016 0.00016 -2.16289 D23 -0.09488 0.00001 0.00000 0.00017 0.00017 -0.09471 D24 2.68418 0.00000 0.00000 -0.00016 -0.00016 2.68402 D25 -0.02618 0.00000 0.00000 0.00015 0.00015 -0.02603 D26 3.12053 0.00000 0.00000 0.00012 0.00012 3.12065 D27 3.13330 0.00000 0.00000 0.00014 0.00014 3.13345 D28 -0.00317 0.00000 0.00000 0.00011 0.00011 -0.00306 D29 -0.00002 0.00000 0.00000 -0.00001 -0.00001 -0.00003 D30 -3.13672 0.00000 0.00000 -0.00001 -0.00001 -3.13673 D31 3.13665 0.00000 0.00000 0.00002 0.00002 3.13667 D32 -0.00006 0.00000 0.00000 0.00002 0.00002 -0.00004 D33 0.02610 0.00000 0.00000 -0.00009 -0.00009 0.02601 D34 -3.13342 0.00000 0.00000 -0.00006 -0.00006 -3.13348 D35 -3.12057 0.00000 0.00000 -0.00009 -0.00009 -3.12066 D36 0.00309 0.00000 0.00000 -0.00006 -0.00006 0.00303 D37 -1.02218 0.00000 0.00000 0.00038 0.00038 -1.02180 D38 3.09211 0.00001 0.00000 0.00036 0.00036 3.09247 D39 1.16042 0.00000 0.00000 0.00038 0.00038 1.16080 D40 2.68107 0.00000 0.00000 0.00028 0.00028 2.68135 D41 0.51217 0.00000 0.00000 0.00026 0.00026 0.51244 D42 -1.41953 0.00000 0.00000 0.00029 0.00029 -1.41924 D43 0.87959 0.00000 0.00000 0.00010 0.00010 0.87969 D44 -1.28931 0.00000 0.00000 0.00008 0.00008 -1.28923 D45 3.06218 0.00000 0.00000 0.00010 0.00010 3.06228 D46 1.02220 -0.00001 0.00000 -0.00035 -0.00035 1.02186 D47 -1.16032 -0.00001 0.00000 -0.00040 -0.00040 -1.16072 D48 -3.09222 0.00000 0.00000 -0.00034 -0.00034 -3.09256 D49 -2.68125 0.00000 0.00000 -0.00024 -0.00024 -2.68149 D50 1.41942 0.00000 0.00000 -0.00030 -0.00030 1.41912 D51 -0.51249 0.00000 0.00000 -0.00024 -0.00024 -0.51273 D52 -0.87959 0.00000 0.00000 -0.00013 -0.00013 -0.87972 D53 -3.06211 0.00000 0.00000 -0.00018 -0.00018 -3.06229 D54 1.28917 0.00000 0.00000 -0.00012 -0.00012 1.28905 Item Value Threshold Converged? Maximum Force 0.000053 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.001053 0.001800 YES RMS Displacement 0.000204 0.001200 YES Predicted change in Energy=-2.106062D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4599 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4573 -DE/DX = 0.0 ! ! R3 R(1,14) 1.3743 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4573 -DE/DX = 0.0 ! ! R5 R(2,17) 1.3743 -DE/DX = -0.0001 ! ! R6 R(3,4) 1.3549 -DE/DX = 0.0 ! ! R7 R(3,7) 1.0899 -DE/DX = 0.0 ! ! R8 R(4,5) 1.448 -DE/DX = 0.0 ! ! R9 R(4,8) 1.0895 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3549 -DE/DX = 0.0 ! ! R11 R(5,9) 1.0895 -DE/DX = 0.0 ! ! R12 R(6,10) 1.0899 -DE/DX = 0.0 ! ! R13 R(11,12) 1.4239 -DE/DX = 0.0 ! ! R14 R(11,13) 1.4257 -DE/DX = 0.0 ! ! R15 R(11,14) 2.3678 -DE/DX = 0.0 ! ! R16 R(11,17) 2.3681 -DE/DX = 0.0 ! ! R17 R(14,15) 1.0859 -DE/DX = 0.0 ! ! R18 R(14,16) 1.084 -DE/DX = 0.0 ! ! R19 R(17,18) 1.084 -DE/DX = 0.0 ! ! R20 R(17,19) 1.0859 -DE/DX = 0.0 ! ! A1 A(2,1,6) 117.977 -DE/DX = 0.0 ! ! A2 A(2,1,14) 119.8183 -DE/DX = 0.0 ! ! A3 A(6,1,14) 121.3785 -DE/DX = 0.0 ! ! A4 A(1,2,3) 117.9771 -DE/DX = 0.0 ! ! A5 A(1,2,17) 119.8174 -DE/DX = 0.0 ! ! A6 A(3,2,17) 121.3782 -DE/DX = 0.0 ! ! A7 A(2,3,4) 121.4126 -DE/DX = 0.0 ! ! A8 A(2,3,7) 117.1425 -DE/DX = 0.0 ! ! A9 A(4,3,7) 121.4375 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.594 -DE/DX = 0.0 ! ! A11 A(3,4,8) 121.6237 -DE/DX = 0.0 ! ! A12 A(5,4,8) 117.7816 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.5943 -DE/DX = 0.0 ! ! A14 A(4,5,9) 117.7815 -DE/DX = 0.0 ! ! A15 A(6,5,9) 121.6236 -DE/DX = 0.0 ! ! A16 A(1,6,5) 121.4125 -DE/DX = 0.0 ! ! A17 A(1,6,10) 117.1429 -DE/DX = 0.0 ! ! A18 A(5,6,10) 121.4371 -DE/DX = 0.0 ! ! A19 A(12,11,13) 128.5813 -DE/DX = 0.0 ! ! A20 A(12,11,14) 113.6002 -DE/DX = 0.0 ! ! A21 A(12,11,17) 113.5988 -DE/DX = 0.0 ! ! A22 A(13,11,14) 107.096 -DE/DX = 0.0 ! ! A23 A(13,11,17) 107.0883 -DE/DX = 0.0 ! ! A24 A(14,11,17) 73.2876 -DE/DX = 0.0 ! ! A25 A(1,14,11) 91.3574 -DE/DX = 0.0 ! ! A26 A(1,14,15) 124.1586 -DE/DX = 0.0 ! ! A27 A(1,14,16) 121.1862 -DE/DX = 0.0 ! ! A28 A(11,14,15) 82.8493 -DE/DX = 0.0 ! ! A29 A(11,14,16) 113.3367 -DE/DX = 0.0 ! ! A30 A(15,14,16) 111.7785 -DE/DX = 0.0 ! ! A31 A(2,17,11) 91.3484 -DE/DX = 0.0 ! ! A32 A(2,17,18) 121.1922 -DE/DX = 0.0 ! ! A33 A(2,17,19) 124.15 -DE/DX = 0.0 ! ! A34 A(11,17,18) 113.3185 -DE/DX = 0.0 ! ! A35 A(11,17,19) 82.8523 -DE/DX = 0.0 ! ! A36 A(18,17,19) 111.7886 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.0117 -DE/DX = 0.0 ! ! D2 D(6,1,2,17) -169.7425 -DE/DX = 0.0 ! ! D3 D(14,1,2,3) 169.7267 -DE/DX = 0.0 ! ! D4 D(14,1,2,17) -0.0042 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -1.4509 -DE/DX = 0.0 ! ! D6 D(2,1,6,10) 179.5338 -DE/DX = 0.0 ! ! D7 D(14,1,6,5) -171.0208 -DE/DX = 0.0 ! ! D8 D(14,1,6,10) 9.9639 -DE/DX = 0.0 ! ! D9 D(2,1,14,11) -45.4431 -DE/DX = 0.0 ! ! D10 D(2,1,14,15) 36.8333 -DE/DX = 0.0 ! ! D11 D(2,1,14,16) -163.9668 -DE/DX = 0.0 ! ! D12 D(6,1,14,11) 123.938 -DE/DX = 0.0 ! ! D13 D(6,1,14,15) -153.7856 -DE/DX = 0.0 ! ! D14 D(6,1,14,16) 5.4143 -DE/DX = 0.0 ! ! D15 D(1,2,3,4) 1.4685 -DE/DX = 0.0 ! ! D16 D(1,2,3,7) -179.5143 -DE/DX = 0.0 ! ! D17 D(17,2,3,4) 171.0307 -DE/DX = 0.0 ! ! D18 D(17,2,3,7) -9.9521 -DE/DX = 0.0 ! ! D19 D(1,2,17,11) 45.4398 -DE/DX = 0.0 ! ! D20 D(1,2,17,18) 163.9371 -DE/DX = 0.0 ! ! D21 D(1,2,17,19) -36.8346 -DE/DX = 0.0 ! ! D22 D(3,2,17,11) -123.9335 -DE/DX = 0.0 ! ! D23 D(3,2,17,18) -5.4363 -DE/DX = 0.0 ! ! D24 D(3,2,17,19) 153.7921 -DE/DX = 0.0 ! ! D25 D(2,3,4,5) -1.5 -DE/DX = 0.0 ! ! D26 D(2,3,4,8) 178.7934 -DE/DX = 0.0 ! ! D27 D(7,3,4,5) 179.5251 -DE/DX = 0.0 ! ! D28 D(7,3,4,8) -0.1815 -DE/DX = 0.0 ! ! D29 D(3,4,5,6) -0.001 -DE/DX = 0.0 ! ! D30 D(3,4,5,9) -179.7209 -DE/DX = 0.0 ! ! D31 D(8,4,5,6) 179.7166 -DE/DX = 0.0 ! ! D32 D(8,4,5,9) -0.0033 -DE/DX = 0.0 ! ! D33 D(4,5,6,1) 1.4952 -DE/DX = 0.0 ! ! D34 D(4,5,6,10) -179.5318 -DE/DX = 0.0 ! ! D35 D(9,5,6,1) -178.7957 -DE/DX = 0.0 ! ! D36 D(9,5,6,10) 0.1773 -DE/DX = 0.0 ! ! D37 D(12,11,14,1) -58.5664 -DE/DX = 0.0 ! ! D38 D(12,11,14,15) 177.1651 -DE/DX = 0.0 ! ! D39 D(12,11,14,16) 66.4869 -DE/DX = 0.0 ! ! D40 D(13,11,14,1) 153.6138 -DE/DX = 0.0 ! ! D41 D(13,11,14,15) 29.3452 -DE/DX = 0.0 ! ! D42 D(13,11,14,16) -81.3329 -DE/DX = 0.0 ! ! D43 D(17,11,14,1) 50.3967 -DE/DX = 0.0 ! ! D44 D(17,11,14,15) -73.8719 -DE/DX = 0.0 ! ! D45 D(17,11,14,16) 175.45 -DE/DX = 0.0 ! ! D46 D(12,11,17,2) 58.5678 -DE/DX = 0.0 ! ! D47 D(12,11,17,18) -66.4814 -DE/DX = 0.0 ! ! D48 D(12,11,17,19) -177.1713 -DE/DX = 0.0 ! ! D49 D(13,11,17,2) -153.6242 -DE/DX = 0.0 ! ! D50 D(13,11,17,18) 81.3266 -DE/DX = 0.0 ! ! D51 D(13,11,17,19) -29.3633 -DE/DX = 0.0 ! ! D52 D(14,11,17,2) -50.3971 -DE/DX = 0.0 ! ! D53 D(14,11,17,18) -175.4463 -DE/DX = 0.0 ! ! D54 D(14,11,17,19) 73.8638 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.781086 -0.729827 -0.440416 2 6 0 0.781241 0.730031 -0.440214 3 6 0 1.963112 1.413481 0.069495 4 6 0 3.045405 0.723721 0.503863 5 6 0 3.045308 -0.724255 0.503530 6 6 0 1.962923 -1.413672 0.068865 7 1 0 1.945410 2.503228 0.070915 8 1 0 3.938203 1.231412 0.867518 9 1 0 3.938061 -1.232233 0.866900 10 1 0 1.945126 -2.503418 0.069688 11 16 0 -1.613247 -0.000048 0.736005 12 8 0 -1.135310 -0.000275 2.077333 13 8 0 -2.961547 0.000234 0.272550 14 6 0 -0.380525 -1.413036 -0.709810 15 1 0 -1.122521 -1.092063 -1.434765 16 1 0 -0.481169 -2.465472 -0.470337 17 6 0 -0.380251 1.413563 -0.709514 18 1 0 -0.480978 2.465813 -0.469372 19 1 0 -1.122153 1.092815 -1.434656 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459858 0.000000 3 C 2.500193 1.457301 0.000000 4 C 2.851597 2.453112 1.354918 0.000000 5 C 2.453114 2.851596 2.435046 1.447976 0.000000 6 C 1.457309 2.500199 2.827153 2.435044 1.354912 7 H 3.474155 2.181919 1.089892 2.136371 3.437089 8 H 3.940119 3.453687 2.137984 1.089534 2.180455 9 H 3.453690 3.940118 3.396480 2.180455 1.089535 10 H 2.181930 3.474164 3.916940 3.437084 2.136361 11 S 2.765750 2.765877 3.902902 4.720251 4.720239 12 O 3.247134 3.247238 3.953523 4.525302 4.525325 13 O 3.879254 3.879317 5.127452 6.054784 6.054795 14 C 1.374295 2.452573 3.753551 4.216127 3.699046 15 H 2.177995 2.816641 4.249903 4.942363 4.611189 16 H 2.146310 3.435961 4.616515 4.853529 4.051703 17 C 2.452598 1.374337 2.469455 3.699093 4.216183 18 H 3.435951 2.146390 2.715025 4.051845 4.853635 19 H 2.816533 2.177944 3.447341 4.611142 4.942271 6 7 8 9 10 6 C 0.000000 7 H 3.916940 0.000000 8 H 3.396476 2.494657 0.000000 9 H 2.137978 4.307890 2.463645 0.000000 10 H 1.089891 5.006646 4.307882 2.494643 0.000000 11 S 3.902871 4.401451 5.687916 5.687920 4.401461 12 O 3.953566 4.447929 5.359220 5.359287 4.448084 13 O 5.127477 5.512155 7.033942 7.033976 5.512247 14 C 2.469429 4.621323 5.304006 4.600965 2.684250 15 H 3.447361 4.960381 6.025775 5.561186 3.696723 16 H 2.714886 5.556008 5.915037 4.778983 2.485956 17 C 3.753611 2.684239 4.601006 5.304067 4.621393 18 H 4.616574 2.486095 4.779140 5.915156 5.556062 19 H 4.249794 3.696749 5.561153 6.025676 4.960257 11 12 13 14 15 11 S 0.000000 12 O 1.423933 0.000000 13 O 1.425729 2.567564 0.000000 14 C 2.367809 3.214617 3.102264 0.000000 15 H 2.479022 3.677907 2.736797 1.085883 0.000000 16 H 2.969036 3.604958 3.575453 1.084020 1.796582 17 C 2.368143 3.214898 3.102424 2.826599 2.712031 18 H 2.969080 3.604920 3.575297 3.887592 3.741930 19 H 2.479373 3.678191 2.737089 2.711956 2.184878 16 17 18 19 16 H 0.000000 17 C 3.887712 0.000000 18 H 4.931285 1.083995 0.000000 19 H 3.741949 1.085877 1.796665 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 0.656050 -0.729871 -0.645167 2 6 0 0.656117 0.729987 -0.645154 3 6 0 1.801708 1.413576 -0.058591 4 6 0 2.852982 0.723938 0.446408 5 6 0 2.852981 -0.724039 0.446266 6 6 0 1.801703 -1.413578 -0.058846 7 1 0 1.783894 2.503322 -0.058491 8 1 0 3.719786 1.231731 0.868168 9 1 0 3.719810 -1.231915 0.867878 10 1 0 1.783947 -2.503324 -0.059052 11 16 0 -1.810793 -0.000078 0.370442 12 8 0 -1.422493 -0.000099 1.740408 13 8 0 -3.125538 0.000062 -0.181055 14 6 0 -0.485196 -1.413184 -0.990603 15 1 0 -1.177705 -1.092351 -1.763027 16 1 0 -0.601384 -2.465595 -0.758157 17 6 0 -0.485086 1.413414 -0.990675 18 1 0 -0.601508 2.465691 -0.757853 19 1 0 -1.177457 1.092526 -1.763192 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0052751 0.7010884 0.6545968 ********************************************************************** 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 -1.10951 -1.09179 -1.03167 -0.99734 Alpha occ. eigenvalues -- -0.91015 -0.85897 -0.78218 -0.73674 -0.73125 Alpha occ. eigenvalues -- -0.64087 -0.61989 -0.60120 -0.55495 -0.55255 Alpha occ. eigenvalues -- -0.54160 -0.53718 -0.53272 -0.52194 -0.51226 Alpha occ. eigenvalues -- -0.48192 -0.46679 -0.44362 -0.43514 -0.43166 Alpha occ. eigenvalues -- -0.41522 -0.39890 -0.32946 -0.32942 Alpha virt. eigenvalues -- -0.05485 -0.01559 0.01624 0.02778 0.04674 Alpha virt. eigenvalues -- 0.08205 0.10204 0.13076 0.13406 0.14855 Alpha virt. eigenvalues -- 0.15965 0.16993 0.17579 0.18356 0.19662 Alpha virt. eigenvalues -- 0.19751 0.20191 0.20424 0.20817 0.21387 Alpha virt. eigenvalues -- 0.21510 0.21531 0.22059 0.28953 0.29293 Alpha virt. eigenvalues -- 0.30122 0.30210 0.33741 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17909 -1.10951 -1.09179 -1.03167 -0.99734 1 1 C 1S 0.06066 0.41304 -0.05941 -0.25037 0.30066 2 1PX -0.02543 0.02949 -0.00341 0.18556 0.00029 3 1PY 0.01003 0.06032 -0.00578 -0.02704 -0.20441 4 1PZ 0.00349 0.03335 0.00419 0.06581 0.01898 5 2 C 1S 0.06065 0.41301 -0.05941 -0.25026 -0.30080 6 1PX -0.02542 0.02949 -0.00340 0.18554 -0.00025 7 1PY -0.01004 -0.06035 0.00578 0.02710 -0.20437 8 1PZ 0.00349 0.03336 0.00419 0.06581 -0.01899 9 3 C 1S 0.01805 0.32678 -0.04880 0.17463 -0.38233 10 1PX -0.00965 -0.01725 -0.00022 0.15220 0.03737 11 1PY -0.00712 -0.11652 0.01657 -0.06354 0.00331 12 1PZ -0.00276 -0.00816 0.00172 0.06941 0.01757 13 4 C 1S 0.00847 0.29625 -0.04761 0.38777 -0.17274 14 1PX -0.00569 -0.09899 0.01411 -0.03797 0.07633 15 1PY -0.00161 -0.04478 0.00720 -0.06443 -0.11992 16 1PZ -0.00227 -0.04782 0.00735 -0.01980 0.03664 17 5 C 1S 0.00847 0.29625 -0.04761 0.38774 0.17285 18 1PX -0.00569 -0.09899 0.01411 -0.03795 -0.07633 19 1PY 0.00161 0.04479 -0.00720 0.06445 -0.11989 20 1PZ -0.00227 -0.04782 0.00735 -0.01978 -0.03666 21 6 C 1S 0.01806 0.32680 -0.04880 0.17455 0.38235 22 1PX -0.00965 -0.01725 -0.00022 0.15223 -0.03731 23 1PY 0.00712 0.11652 -0.01657 0.06353 0.00332 24 1PZ -0.00276 -0.00813 0.00172 0.06942 -0.01753 25 7 H 1S 0.00608 0.09961 -0.01532 0.04585 -0.17473 26 8 H 1S 0.00150 0.08384 -0.01411 0.14412 -0.06972 27 9 H 1S 0.00150 0.08384 -0.01411 0.14411 0.06976 28 10 H 1S 0.00608 0.09962 -0.01532 0.04581 0.17474 29 11 S 1S 0.63389 -0.02776 -0.00747 -0.02251 0.00000 30 1PX -0.15148 0.12059 0.30223 -0.09635 0.00000 31 1PY 0.00001 -0.00001 -0.00003 0.00002 -0.04854 32 1PZ 0.14315 0.00125 0.36679 0.07489 0.00000 33 1D 0 0.04160 0.00553 0.07699 0.00421 0.00000 34 1D+1 0.07305 -0.01519 -0.00938 0.01606 0.00000 35 1D-1 -0.00001 0.00000 0.00000 0.00000 0.00367 36 1D+2 0.05200 -0.01256 -0.04377 0.00718 0.00000 37 1D-2 -0.00001 0.00000 0.00001 0.00000 -0.00448 38 12 O 1S 0.44565 0.02110 0.58786 0.06677 0.00000 39 1PX -0.09683 0.01913 -0.02865 -0.02636 0.00000 40 1PY 0.00000 0.00000 0.00000 0.00000 -0.01147 41 1PZ -0.24617 -0.00866 -0.18224 -0.00622 0.00000 42 13 O 1S 0.42848 -0.15804 -0.57023 0.08796 0.00000 43 1PX 0.22777 -0.04852 -0.17945 0.00869 0.00000 44 1PY -0.00003 0.00001 0.00002 0.00000 -0.01147 45 1PZ 0.12384 -0.03186 -0.04366 0.03048 0.00000 46 14 C 1S 0.06751 0.19936 -0.05038 -0.31648 0.30267 47 1PX -0.00851 0.08853 0.00027 -0.05481 0.09977 48 1PY 0.02724 0.06518 -0.01342 -0.07968 -0.00186 49 1PZ 0.01848 0.02933 0.00669 -0.00870 0.03426 50 15 H 1S 0.03846 0.06964 -0.03632 -0.14307 0.09382 51 16 H 1S 0.02308 0.06508 -0.01685 -0.10632 0.14076 52 17 C 1S 0.06748 0.19931 -0.05037 -0.31635 -0.30277 53 1PX -0.00851 0.08850 0.00026 -0.05476 -0.09979 54 1PY -0.02723 -0.06518 0.01342 0.07968 -0.00180 55 1PZ 0.01847 0.02933 0.00668 -0.00870 -0.03428 56 18 H 1S 0.02308 0.06506 -0.01684 -0.10627 -0.14079 57 19 H 1S 0.03844 0.06964 -0.03630 -0.14303 -0.09387 6 7 8 9 10 O O O O O Eigenvalues -- -0.91015 -0.85897 -0.78218 -0.73674 -0.73125 1 1 C 1S -0.13114 -0.19807 -0.20644 -0.21137 -0.02929 2 1PX 0.15859 -0.21370 0.04183 -0.13352 0.03374 3 1PY 0.08667 -0.07071 -0.31044 0.12613 0.04738 4 1PZ 0.05863 -0.08259 0.03363 -0.06264 0.05936 5 2 C 1S 0.13123 -0.19802 -0.20640 0.21131 -0.02983 6 1PX -0.15857 -0.21371 0.04185 0.13362 0.03337 7 1PY 0.08665 0.07076 0.31045 0.12595 -0.04770 8 1PZ -0.05865 -0.08261 0.03366 0.06285 0.05918 9 3 C 1S -0.28201 -0.18683 0.29078 0.12662 0.03947 10 1PX -0.16705 0.14966 0.01806 -0.26165 0.01122 11 1PY 0.01299 0.01753 0.19787 0.01171 -0.01229 12 1PZ -0.07693 0.07983 0.01357 -0.13101 0.01574 13 4 C 1S -0.28041 0.29485 -0.10220 -0.24449 -0.03353 14 1PX 0.06408 0.15315 -0.10914 -0.06764 -0.05668 15 1PY -0.18572 -0.11619 0.20261 -0.15081 0.03146 16 1PZ 0.03180 0.07636 -0.05051 -0.03390 -0.02276 17 5 C 1S 0.28034 0.29490 -0.10218 0.24439 -0.03416 18 1PX -0.06409 0.15315 -0.10913 0.06749 -0.05688 19 1PY -0.18574 0.11615 -0.20262 -0.15088 -0.03107 20 1PZ -0.03185 0.07638 -0.05054 0.03380 -0.02286 21 6 C 1S 0.28202 -0.18681 0.29077 -0.12653 0.03983 22 1PX 0.16702 0.14970 0.01809 0.26168 0.01053 23 1PY 0.01298 -0.01754 -0.19787 0.01175 0.01225 24 1PZ 0.07690 0.07984 0.01354 0.13103 0.01539 25 7 H 1S -0.11675 -0.07305 0.24978 0.06684 0.00916 26 8 H 1S -0.13799 0.18815 -0.05355 -0.19406 -0.03973 27 9 H 1S 0.13795 0.18817 -0.05353 0.19395 -0.04025 28 10 H 1S 0.11676 -0.07304 0.24978 -0.06684 0.00934 29 11 S 1S -0.00002 0.09480 0.00697 0.00067 0.50447 30 1PX -0.00002 0.08012 -0.00409 0.00011 0.06773 31 1PY 0.06998 -0.00001 -0.00001 -0.09164 0.00010 32 1PZ 0.00002 -0.07201 -0.00409 -0.00011 -0.05748 33 1D 0 0.00000 0.00158 0.00217 -0.00001 -0.00671 34 1D+1 0.00000 -0.01225 -0.00061 -0.00002 -0.00939 35 1D-1 -0.00592 0.00000 0.00000 0.00686 -0.00001 36 1D+2 0.00000 -0.01093 -0.00657 -0.00001 -0.00919 37 1D-2 0.00545 0.00000 0.00000 -0.00140 0.00000 38 12 O 1S 0.00002 -0.06138 0.00523 -0.00065 -0.49783 39 1PX 0.00000 0.01719 -0.00462 -0.00006 -0.05762 40 1PY 0.01826 0.00000 -0.00001 -0.03525 0.00005 41 1PZ 0.00000 -0.02296 0.00206 -0.00036 -0.28199 42 13 O 1S 0.00002 -0.12090 -0.02813 -0.00066 -0.49636 43 1PX 0.00000 0.02794 0.00614 0.00035 0.26846 44 1PY 0.02049 0.00000 -0.00001 -0.04508 0.00003 45 1PZ 0.00001 -0.02671 -0.00337 0.00010 0.09333 46 14 C 1S -0.35978 0.28076 0.16837 0.24326 -0.08867 47 1PX -0.03075 -0.10642 -0.06143 -0.20067 -0.06971 48 1PY 0.00315 -0.01003 -0.17414 -0.06872 0.05511 49 1PZ -0.00222 -0.04933 -0.01183 -0.08755 0.04794 50 15 H 1S -0.14829 0.19272 0.08304 0.20662 -0.02115 51 16 H 1S -0.16441 0.13487 0.18090 0.15837 -0.06294 52 17 C 1S 0.35979 0.28083 0.16837 -0.24353 -0.08800 53 1PX 0.03077 -0.10638 -0.06140 0.20046 -0.07020 54 1PY 0.00312 0.01004 0.17412 -0.06890 -0.05488 55 1PZ 0.00224 -0.04932 -0.01178 0.08767 0.04767 56 18 H 1S 0.16441 0.13491 0.18088 -0.15858 -0.06247 57 19 H 1S 0.14829 0.19273 0.08302 -0.20667 -0.02060 11 12 13 14 15 O O O O O Eigenvalues -- -0.64087 -0.61989 -0.60120 -0.55495 -0.55255 1 1 C 1S 0.09121 -0.03619 -0.20621 -0.06031 -0.03539 2 1PX -0.15952 -0.11665 0.15314 -0.21485 -0.01713 3 1PY -0.08586 0.24197 0.08104 -0.06327 -0.00560 4 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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 16 H 1S 0.83411 52 17 C 1S 0.00000 1.13339 53 1PX 0.00000 0.00000 1.05870 54 1PY 0.00000 0.00000 0.00000 1.13169 55 1PZ 0.00000 0.00000 0.00000 0.00000 1.08880 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 0.83412 57 19 H 1S 0.00000 0.82429 Gross orbital populations: 1 1 1 C 1S 1.08973 2 1PX 0.94269 3 1PY 0.95305 4 1PZ 0.96335 5 2 C 1S 1.08975 6 1PX 0.94269 7 1PY 0.95305 8 1PZ 0.96334 9 3 C 1S 1.11069 10 1PX 0.98471 11 1PY 1.07192 12 1PZ 1.00485 13 4 C 1S 1.10810 14 1PX 1.03477 15 1PY 0.99097 16 1PZ 0.99167 17 5 C 1S 1.10810 18 1PX 1.03477 19 1PY 0.99098 20 1PZ 0.99167 21 6 C 1S 1.11069 22 1PX 0.98471 23 1PY 1.07192 24 1PZ 1.00486 25 7 H 1S 0.84451 26 8 H 1S 0.84977 27 9 H 1S 0.84977 28 10 H 1S 0.84452 29 11 S 1S 1.80176 30 1PX 0.81616 31 1PY 0.75529 32 1PZ 0.80746 33 1D 0 0.10744 34 1D+1 0.20227 35 1D-1 0.05509 36 1D+2 0.06763 37 1D-2 0.04648 38 12 O 1S 1.87481 39 1PX 1.66823 40 1PY 1.63618 41 1PZ 1.46469 42 13 O 1S 1.87419 43 1PX 1.51529 44 1PY 1.64443 45 1PZ 1.63899 46 14 C 1S 1.13338 47 1PX 1.05872 48 1PY 1.13171 49 1PZ 1.08882 50 15 H 1S 0.82428 51 16 H 1S 0.83411 52 17 C 1S 1.13339 53 1PX 1.05870 54 1PY 1.13169 55 1PZ 1.08880 56 18 H 1S 0.83412 57 19 H 1S 0.82429 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.948814 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.948819 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.172171 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.125518 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.125520 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.172172 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 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 H 0.844512 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.849772 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.849772 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.844515 0.000000 0.000000 11 S 0.000000 0.000000 0.000000 0.000000 4.659571 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.643910 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 6.672912 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.412635 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.824279 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.834111 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.412588 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.834116 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 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 S 0.000000 12 O 0.000000 13 O 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 C 0.000000 18 H 0.000000 19 H 0.824293 Mulliken charges: 1 1 C 0.051186 2 C 0.051181 3 C -0.172171 4 C -0.125518 5 C -0.125520 6 C -0.172172 7 H 0.155488 8 H 0.150228 9 H 0.150228 10 H 0.155485 11 S 1.340429 12 O -0.643910 13 O -0.672912 14 C -0.412635 15 H 0.175721 16 H 0.165889 17 C -0.412588 18 H 0.165884 19 H 0.175707 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.051186 2 C 0.051181 3 C -0.016684 4 C 0.024710 5 C 0.024708 6 C -0.016687 11 S 1.340429 12 O -0.643910 13 O -0.672912 14 C -0.071025 17 C -0.070997 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.2238 Y= -0.0005 Z= -1.9519 Tot= 3.7686 N-N= 3.377088969022D+02 E-N=-6.035166883748D+02 KE=-3.434113598342D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.179093 -0.911276 2 O -1.109512 -1.101049 3 O -1.091789 -0.871233 4 O -1.031666 -1.024878 5 O -0.997335 -1.002864 6 O -0.910148 -0.910248 7 O -0.858972 -0.859469 8 O -0.782185 -0.777058 9 O -0.736738 -0.735603 10 O -0.731254 -0.607867 11 O -0.640871 -0.624413 12 O -0.619892 -0.575831 13 O -0.601200 -0.606865 14 O -0.554951 -0.472058 15 O -0.552546 -0.403033 16 O -0.541596 -0.426801 17 O -0.537177 -0.519976 18 O -0.532719 -0.426771 19 O -0.521939 -0.533834 20 O -0.512259 -0.481293 21 O -0.481920 -0.442137 22 O -0.466795 -0.448286 23 O -0.443623 -0.438852 24 O -0.435142 -0.269250 25 O -0.431658 -0.268664 26 O -0.415220 -0.381815 27 O -0.398905 -0.404877 28 O -0.329457 -0.296083 29 O -0.329424 -0.348183 30 V -0.054847 -0.293509 31 V -0.015590 -0.176848 32 V 0.016244 -0.263534 33 V 0.027779 -0.230572 34 V 0.046738 -0.097451 35 V 0.082046 -0.238586 36 V 0.102036 -0.037340 37 V 0.130764 -0.214233 38 V 0.134060 -0.206927 39 V 0.148552 -0.229282 40 V 0.159652 -0.195991 41 V 0.169928 -0.217927 42 V 0.175787 -0.197573 43 V 0.183561 -0.207571 44 V 0.196618 -0.235357 45 V 0.197512 -0.222746 46 V 0.201912 -0.240597 47 V 0.204238 -0.244151 48 V 0.208166 -0.268425 49 V 0.213874 -0.230423 50 V 0.215096 -0.230322 51 V 0.215313 -0.232411 52 V 0.220591 -0.224934 53 V 0.289526 -0.077376 54 V 0.292932 -0.123733 55 V 0.301219 -0.085609 56 V 0.302104 -0.106764 57 V 0.337414 -0.036233 Total kinetic energy from orbitals=-3.434113598342D+01 1|1| IMPERIAL COLLEGE-CHWS-270|FTS|RPM6|ZDO|C8H8O2S1|LLT15|18-Oct-2017 |0||# opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=grid =ultrafine pop=full gfprint||Title Card Required||0,1|C,0.7810858384,- 0.7298273184,-0.4404155316|C,0.7812409264,0.7300305087,-0.4402135026|C ,1.9631122786,1.4134808859,0.0694945497|C,3.0454049298,0.7237206128,0. 5038633017|C,3.0453079106,-0.7242554832,0.5035300763|C,1.9629227384,-1 .4136723505,0.0688654813|H,1.9454096545,2.5032277027,0.0709151498|H,3. 9382027939,1.2314122823,0.8675184649|H,3.9380605218,-1.2322328933,0.86 69000215|H,1.945126045,-2.5034180208,0.0696883571|S,-1.6132471011,-0.0 000484209,0.7360048397|O,-1.1353099789,-0.0002748799,2.0773333394|O,-2 .9615471438,0.0002342122,0.2725503168|C,-0.3805245498,-1.4130361984,-0 .7098098388|H,-1.1225205367,-1.0920627224,-1.4347649387|H,-0.481169350 9,-2.4654723528,-0.4703367022|C,-0.3802512264,1.4135626976,-0.70951390 07|H,-0.4809783362,2.4658129458,-0.4693715313|H,-1.1221534136,1.092814 7927,-1.4346559522||Version=EM64W-G09RevD.01|State=1-A|HF=0.0040018|RM SD=8.741e-009|RMSF=1.347e-005|Dipole=1.2148519,-0.0001696,-0.8500198|P G=C01 [X(C8H8O2S1)]||@ FROM THE ASHES OF OUR DESPAIR GROW THE FLOWERS OF TOMORROW. Job cpu time: 0 days 0 hours 0 minutes 56.0 seconds. File lengths (MBytes): RWF= 29 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Oct 18 20:46:18 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\llt15\Desktop\comlab3\Q3\Cheletropic\che_q3_llt15_pm6_TS.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.7810858384,-0.7298273184,-0.4404155316 C,0,0.7812409264,0.7300305087,-0.4402135026 C,0,1.9631122786,1.4134808859,0.0694945497 C,0,3.0454049298,0.7237206128,0.5038633017 C,0,3.0453079106,-0.7242554832,0.5035300763 C,0,1.9629227384,-1.4136723505,0.0688654813 H,0,1.9454096545,2.5032277027,0.0709151498 H,0,3.9382027939,1.2314122823,0.8675184649 H,0,3.9380605218,-1.2322328933,0.8669000215 H,0,1.945126045,-2.5034180208,0.0696883571 S,0,-1.6132471011,-0.0000484209,0.7360048397 O,0,-1.1353099789,-0.0002748799,2.0773333394 O,0,-2.9615471438,0.0002342122,0.2725503168 C,0,-0.3805245498,-1.4130361984,-0.7098098388 H,0,-1.1225205367,-1.0920627224,-1.4347649387 H,0,-0.4811693509,-2.4654723528,-0.4703367022 C,0,-0.3802512264,1.4135626976,-0.7095139007 H,0,-0.4809783362,2.4658129458,-0.4693715313 H,0,-1.1221534136,1.0928147927,-1.4346559522 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4599 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4573 calculate D2E/DX2 analytically ! ! R3 R(1,14) 1.3743 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4573 calculate D2E/DX2 analytically ! ! R5 R(2,17) 1.3743 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.3549 calculate D2E/DX2 analytically ! ! R7 R(3,7) 1.0899 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.448 calculate D2E/DX2 analytically ! ! R9 R(4,8) 1.0895 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3549 calculate D2E/DX2 analytically ! ! R11 R(5,9) 1.0895 calculate D2E/DX2 analytically ! ! R12 R(6,10) 1.0899 calculate D2E/DX2 analytically ! ! R13 R(11,12) 1.4239 calculate D2E/DX2 analytically ! ! R14 R(11,13) 1.4257 calculate D2E/DX2 analytically ! ! R15 R(11,14) 2.3678 calculate D2E/DX2 analytically ! ! R16 R(11,17) 2.3681 calculate D2E/DX2 analytically ! ! R17 R(14,15) 1.0859 calculate D2E/DX2 analytically ! ! R18 R(14,16) 1.084 calculate D2E/DX2 analytically ! ! R19 R(17,18) 1.084 calculate D2E/DX2 analytically ! ! R20 R(17,19) 1.0859 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 117.977 calculate D2E/DX2 analytically ! ! A2 A(2,1,14) 119.8183 calculate D2E/DX2 analytically ! ! A3 A(6,1,14) 121.3785 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 117.9771 calculate D2E/DX2 analytically ! ! A5 A(1,2,17) 119.8174 calculate D2E/DX2 analytically ! ! A6 A(3,2,17) 121.3782 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 121.4126 calculate D2E/DX2 analytically ! ! A8 A(2,3,7) 117.1425 calculate D2E/DX2 analytically ! ! A9 A(4,3,7) 121.4375 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 120.594 calculate D2E/DX2 analytically ! ! A11 A(3,4,8) 121.6237 calculate D2E/DX2 analytically ! ! A12 A(5,4,8) 117.7816 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 120.5943 calculate D2E/DX2 analytically ! ! A14 A(4,5,9) 117.7815 calculate D2E/DX2 analytically ! ! A15 A(6,5,9) 121.6236 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 121.4125 calculate D2E/DX2 analytically ! ! A17 A(1,6,10) 117.1429 calculate D2E/DX2 analytically ! ! A18 A(5,6,10) 121.4371 calculate D2E/DX2 analytically ! ! A19 A(12,11,13) 128.5813 calculate D2E/DX2 analytically ! ! A20 A(12,11,14) 113.6002 calculate D2E/DX2 analytically ! ! A21 A(12,11,17) 113.5988 calculate D2E/DX2 analytically ! ! A22 A(13,11,14) 107.096 calculate D2E/DX2 analytically ! ! A23 A(13,11,17) 107.0883 calculate D2E/DX2 analytically ! ! A24 A(14,11,17) 73.2876 calculate D2E/DX2 analytically ! ! A25 A(1,14,11) 91.3574 calculate D2E/DX2 analytically ! ! A26 A(1,14,15) 124.1586 calculate D2E/DX2 analytically ! ! A27 A(1,14,16) 121.1862 calculate D2E/DX2 analytically ! ! A28 A(11,14,15) 82.8493 calculate D2E/DX2 analytically ! ! A29 A(11,14,16) 113.3367 calculate D2E/DX2 analytically ! ! A30 A(15,14,16) 111.7785 calculate D2E/DX2 analytically ! ! A31 A(2,17,11) 91.3484 calculate D2E/DX2 analytically ! ! A32 A(2,17,18) 121.1922 calculate D2E/DX2 analytically ! ! A33 A(2,17,19) 124.15 calculate D2E/DX2 analytically ! ! A34 A(11,17,18) 113.3185 calculate D2E/DX2 analytically ! ! A35 A(11,17,19) 82.8523 calculate D2E/DX2 analytically ! ! A36 A(18,17,19) 111.7886 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -0.0117 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,17) -169.7425 calculate D2E/DX2 analytically ! ! D3 D(14,1,2,3) 169.7267 calculate D2E/DX2 analytically ! ! D4 D(14,1,2,17) -0.0042 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -1.4509 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,10) 179.5338 calculate D2E/DX2 analytically ! ! D7 D(14,1,6,5) -171.0208 calculate D2E/DX2 analytically ! ! D8 D(14,1,6,10) 9.9639 calculate D2E/DX2 analytically ! ! D9 D(2,1,14,11) -45.4431 calculate D2E/DX2 analytically ! ! D10 D(2,1,14,15) 36.8333 calculate D2E/DX2 analytically ! ! D11 D(2,1,14,16) -163.9668 calculate D2E/DX2 analytically ! ! D12 D(6,1,14,11) 123.938 calculate D2E/DX2 analytically ! ! D13 D(6,1,14,15) -153.7856 calculate D2E/DX2 analytically ! ! D14 D(6,1,14,16) 5.4143 calculate D2E/DX2 analytically ! ! D15 D(1,2,3,4) 1.4685 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,7) -179.5143 calculate D2E/DX2 analytically ! ! D17 D(17,2,3,4) 171.0307 calculate D2E/DX2 analytically ! ! D18 D(17,2,3,7) -9.9521 calculate D2E/DX2 analytically ! ! D19 D(1,2,17,11) 45.4398 calculate D2E/DX2 analytically ! ! D20 D(1,2,17,18) 163.9371 calculate D2E/DX2 analytically ! ! D21 D(1,2,17,19) -36.8346 calculate D2E/DX2 analytically ! ! D22 D(3,2,17,11) -123.9335 calculate D2E/DX2 analytically ! ! D23 D(3,2,17,18) -5.4363 calculate D2E/DX2 analytically ! ! D24 D(3,2,17,19) 153.7921 calculate D2E/DX2 analytically ! ! D25 D(2,3,4,5) -1.5 calculate D2E/DX2 analytically ! ! D26 D(2,3,4,8) 178.7934 calculate D2E/DX2 analytically ! ! D27 D(7,3,4,5) 179.5251 calculate D2E/DX2 analytically ! ! D28 D(7,3,4,8) -0.1815 calculate D2E/DX2 analytically ! ! D29 D(3,4,5,6) -0.001 calculate D2E/DX2 analytically ! ! D30 D(3,4,5,9) -179.7209 calculate D2E/DX2 analytically ! ! D31 D(8,4,5,6) 179.7166 calculate D2E/DX2 analytically ! ! D32 D(8,4,5,9) -0.0033 calculate D2E/DX2 analytically ! ! D33 D(4,5,6,1) 1.4952 calculate D2E/DX2 analytically ! ! D34 D(4,5,6,10) -179.5318 calculate D2E/DX2 analytically ! ! D35 D(9,5,6,1) -178.7957 calculate D2E/DX2 analytically ! ! D36 D(9,5,6,10) 0.1773 calculate D2E/DX2 analytically ! ! D37 D(12,11,14,1) -58.5664 calculate D2E/DX2 analytically ! ! D38 D(12,11,14,15) 177.1651 calculate D2E/DX2 analytically ! ! D39 D(12,11,14,16) 66.4869 calculate D2E/DX2 analytically ! ! D40 D(13,11,14,1) 153.6138 calculate D2E/DX2 analytically ! ! D41 D(13,11,14,15) 29.3452 calculate D2E/DX2 analytically ! ! D42 D(13,11,14,16) -81.3329 calculate D2E/DX2 analytically ! ! D43 D(17,11,14,1) 50.3967 calculate D2E/DX2 analytically ! ! D44 D(17,11,14,15) -73.8719 calculate D2E/DX2 analytically ! ! D45 D(17,11,14,16) 175.45 calculate D2E/DX2 analytically ! ! D46 D(12,11,17,2) 58.5678 calculate D2E/DX2 analytically ! ! D47 D(12,11,17,18) -66.4814 calculate D2E/DX2 analytically ! ! D48 D(12,11,17,19) -177.1713 calculate D2E/DX2 analytically ! ! D49 D(13,11,17,2) -153.6242 calculate D2E/DX2 analytically ! ! D50 D(13,11,17,18) 81.3266 calculate D2E/DX2 analytically ! ! D51 D(13,11,17,19) -29.3633 calculate D2E/DX2 analytically ! ! D52 D(14,11,17,2) -50.3971 calculate D2E/DX2 analytically ! ! D53 D(14,11,17,18) -175.4463 calculate D2E/DX2 analytically ! ! D54 D(14,11,17,19) 73.8638 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 0.781086 -0.729827 -0.440416 2 6 0 0.781241 0.730031 -0.440214 3 6 0 1.963112 1.413481 0.069495 4 6 0 3.045405 0.723721 0.503863 5 6 0 3.045308 -0.724255 0.503530 6 6 0 1.962923 -1.413672 0.068865 7 1 0 1.945410 2.503228 0.070915 8 1 0 3.938203 1.231412 0.867518 9 1 0 3.938061 -1.232233 0.866900 10 1 0 1.945126 -2.503418 0.069688 11 16 0 -1.613247 -0.000048 0.736005 12 8 0 -1.135310 -0.000275 2.077333 13 8 0 -2.961547 0.000234 0.272550 14 6 0 -0.380525 -1.413036 -0.709810 15 1 0 -1.122521 -1.092063 -1.434765 16 1 0 -0.481169 -2.465472 -0.470337 17 6 0 -0.380251 1.413563 -0.709514 18 1 0 -0.480978 2.465813 -0.469372 19 1 0 -1.122153 1.092815 -1.434656 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459858 0.000000 3 C 2.500193 1.457301 0.000000 4 C 2.851597 2.453112 1.354918 0.000000 5 C 2.453114 2.851596 2.435046 1.447976 0.000000 6 C 1.457309 2.500199 2.827153 2.435044 1.354912 7 H 3.474155 2.181919 1.089892 2.136371 3.437089 8 H 3.940119 3.453687 2.137984 1.089534 2.180455 9 H 3.453690 3.940118 3.396480 2.180455 1.089535 10 H 2.181930 3.474164 3.916940 3.437084 2.136361 11 S 2.765750 2.765877 3.902902 4.720251 4.720239 12 O 3.247134 3.247238 3.953523 4.525302 4.525325 13 O 3.879254 3.879317 5.127452 6.054784 6.054795 14 C 1.374295 2.452573 3.753551 4.216127 3.699046 15 H 2.177995 2.816641 4.249903 4.942363 4.611189 16 H 2.146310 3.435961 4.616515 4.853529 4.051703 17 C 2.452598 1.374337 2.469455 3.699093 4.216183 18 H 3.435951 2.146390 2.715025 4.051845 4.853635 19 H 2.816533 2.177944 3.447341 4.611142 4.942271 6 7 8 9 10 6 C 0.000000 7 H 3.916940 0.000000 8 H 3.396476 2.494657 0.000000 9 H 2.137978 4.307890 2.463645 0.000000 10 H 1.089891 5.006646 4.307882 2.494643 0.000000 11 S 3.902871 4.401451 5.687916 5.687920 4.401461 12 O 3.953566 4.447929 5.359220 5.359287 4.448084 13 O 5.127477 5.512155 7.033942 7.033976 5.512247 14 C 2.469429 4.621323 5.304006 4.600965 2.684250 15 H 3.447361 4.960381 6.025775 5.561186 3.696723 16 H 2.714886 5.556008 5.915037 4.778983 2.485956 17 C 3.753611 2.684239 4.601006 5.304067 4.621393 18 H 4.616574 2.486095 4.779140 5.915156 5.556062 19 H 4.249794 3.696749 5.561153 6.025676 4.960257 11 12 13 14 15 11 S 0.000000 12 O 1.423933 0.000000 13 O 1.425729 2.567564 0.000000 14 C 2.367809 3.214617 3.102264 0.000000 15 H 2.479022 3.677907 2.736797 1.085883 0.000000 16 H 2.969036 3.604958 3.575453 1.084020 1.796582 17 C 2.368143 3.214898 3.102424 2.826599 2.712031 18 H 2.969080 3.604920 3.575297 3.887592 3.741930 19 H 2.479373 3.678191 2.737089 2.711956 2.184878 16 17 18 19 16 H 0.000000 17 C 3.887712 0.000000 18 H 4.931285 1.083995 0.000000 19 H 3.741949 1.085877 1.796665 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 0.656050 -0.729871 -0.645167 2 6 0 0.656117 0.729987 -0.645154 3 6 0 1.801708 1.413576 -0.058591 4 6 0 2.852982 0.723938 0.446408 5 6 0 2.852981 -0.724039 0.446266 6 6 0 1.801703 -1.413578 -0.058846 7 1 0 1.783894 2.503322 -0.058491 8 1 0 3.719786 1.231731 0.868168 9 1 0 3.719810 -1.231915 0.867878 10 1 0 1.783947 -2.503324 -0.059052 11 16 0 -1.810793 -0.000078 0.370442 12 8 0 -1.422493 -0.000099 1.740408 13 8 0 -3.125538 0.000062 -0.181055 14 6 0 -0.485196 -1.413184 -0.990603 15 1 0 -1.177705 -1.092351 -1.763027 16 1 0 -0.601384 -2.465595 -0.758157 17 6 0 -0.485086 1.413414 -0.990675 18 1 0 -0.601508 2.465691 -0.757853 19 1 0 -1.177457 1.092526 -1.763192 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0052751 0.7010884 0.6545968 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 1.239754942821 -1.379255543520 -1.219188955745 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 1.239882167886 1.379475981635 -1.219164543241 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 3.404733842510 2.671270920478 -0.110720351530 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 5.391355081986 1.368043734088 0.843588781952 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 5.391352587302 -1.368234599840 0.843321174119 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 3.404726071488 -2.671274554580 -0.111202232413 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H7 Shell 7 S 6 bf 25 - 25 3.371071967532 4.730592297799 -0.110531807709 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H8 Shell 8 S 6 bf 26 - 26 7.029376273773 2.327633678107 1.640600349172 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H9 Shell 9 S 6 bf 27 - 27 7.029421446873 -2.327981114113 1.640050804894 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H10 Shell 10 S 6 bf 28 - 28 3.371170426158 -4.730597203409 -0.111591313434 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 S11 Shell 11 SPD 6 bf 29 - 37 -3.421902953811 -0.000148328945 0.700033214758 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 O12 Shell 12 SP 6 bf 38 - 41 -2.688122287711 -0.000186293446 3.288895388950 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 O13 Shell 13 SP 6 bf 42 - 45 -5.906411198245 0.000117691365 -0.342144123341 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 C14 Shell 14 SP 6 bf 46 - 49 -0.916887362278 -2.670531615761 -1.871968827388 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H15 Shell 15 S 6 bf 50 - 50 -2.225540524116 -2.064244938850 -3.331638522024 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H16 Shell 16 S 6 bf 51 - 51 -1.136451998363 -4.659299031637 -1.432709318908 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 C17 Shell 17 SP 6 bf 52 - 55 -0.916679977106 2.670966233738 -1.872104496764 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 H18 Shell 18 S 6 bf 56 - 56 -1.136685172767 4.659479830772 -1.432135280328 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 -2.225071398122 2.064575223672 -3.331949766598 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 337.7088969022 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\llt15\Desktop\comlab3\Q3\Cheletropic\che_q3_llt15_pm6_TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.400176319226E-02 A.U. after 2 cycles NFock= 1 Conv=0.12D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 60 RMS=3.33D-01 Max=5.66D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=7.36D-02 Max=9.90D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=2.29D-02 Max=1.75D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=6.93D-03 Max=8.13D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.30D-03 Max=1.34D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=2.84D-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=2.69D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 60 RMS=4.67D-06 Max=3.76D-05 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=7.88D-07 Max=6.53D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 13 RMS=1.31D-07 Max=1.29D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 2 RMS=3.11D-08 Max=3.40D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=5.08D-09 Max=4.03D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. Isotropic polarizability for W= 0.000000 109.98 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 -1.10951 -1.09179 -1.03167 -0.99734 Alpha occ. eigenvalues -- -0.91015 -0.85897 -0.78218 -0.73674 -0.73125 Alpha occ. eigenvalues -- -0.64087 -0.61989 -0.60120 -0.55495 -0.55255 Alpha occ. eigenvalues -- -0.54160 -0.53718 -0.53272 -0.52194 -0.51226 Alpha occ. eigenvalues -- -0.48192 -0.46679 -0.44362 -0.43514 -0.43166 Alpha occ. eigenvalues -- -0.41522 -0.39890 -0.32946 -0.32942 Alpha virt. eigenvalues -- -0.05485 -0.01559 0.01624 0.02778 0.04674 Alpha virt. eigenvalues -- 0.08205 0.10204 0.13076 0.13406 0.14855 Alpha virt. eigenvalues -- 0.15965 0.16993 0.17579 0.18356 0.19662 Alpha virt. eigenvalues -- 0.19751 0.20191 0.20424 0.20817 0.21387 Alpha virt. eigenvalues -- 0.21510 0.21531 0.22059 0.28953 0.29293 Alpha virt. eigenvalues -- 0.30122 0.30210 0.33741 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17909 -1.10951 -1.09179 -1.03167 -0.99734 1 1 C 1S 0.06066 0.41304 -0.05941 -0.25037 0.30066 2 1PX -0.02543 0.02949 -0.00341 0.18556 0.00029 3 1PY 0.01003 0.06032 -0.00578 -0.02704 -0.20441 4 1PZ 0.00349 0.03335 0.00419 0.06581 0.01898 5 2 C 1S 0.06065 0.41301 -0.05941 -0.25026 -0.30080 6 1PX -0.02542 0.02949 -0.00340 0.18554 -0.00025 7 1PY -0.01004 -0.06035 0.00578 0.02710 -0.20437 8 1PZ 0.00349 0.03336 0.00419 0.06581 -0.01899 9 3 C 1S 0.01805 0.32678 -0.04880 0.17463 -0.38233 10 1PX -0.00965 -0.01725 -0.00022 0.15220 0.03737 11 1PY -0.00712 -0.11652 0.01657 -0.06354 0.00331 12 1PZ -0.00276 -0.00816 0.00172 0.06941 0.01757 13 4 C 1S 0.00847 0.29625 -0.04761 0.38777 -0.17274 14 1PX -0.00569 -0.09899 0.01411 -0.03797 0.07633 15 1PY -0.00161 -0.04478 0.00720 -0.06443 -0.11992 16 1PZ -0.00227 -0.04782 0.00735 -0.01980 0.03664 17 5 C 1S 0.00847 0.29625 -0.04761 0.38774 0.17285 18 1PX -0.00569 -0.09899 0.01411 -0.03795 -0.07633 19 1PY 0.00161 0.04479 -0.00720 0.06445 -0.11989 20 1PZ -0.00227 -0.04782 0.00735 -0.01978 -0.03666 21 6 C 1S 0.01806 0.32680 -0.04880 0.17455 0.38235 22 1PX -0.00965 -0.01725 -0.00022 0.15223 -0.03731 23 1PY 0.00712 0.11652 -0.01657 0.06353 0.00332 24 1PZ -0.00276 -0.00813 0.00172 0.06942 -0.01753 25 7 H 1S 0.00608 0.09961 -0.01532 0.04585 -0.17473 26 8 H 1S 0.00150 0.08384 -0.01411 0.14412 -0.06972 27 9 H 1S 0.00150 0.08384 -0.01411 0.14411 0.06976 28 10 H 1S 0.00608 0.09962 -0.01532 0.04581 0.17474 29 11 S 1S 0.63389 -0.02776 -0.00747 -0.02251 0.00000 30 1PX -0.15148 0.12059 0.30223 -0.09635 0.00000 31 1PY 0.00001 -0.00001 -0.00003 0.00002 -0.04854 32 1PZ 0.14315 0.00125 0.36679 0.07489 0.00000 33 1D 0 0.04160 0.00553 0.07699 0.00421 0.00000 34 1D+1 0.07305 -0.01519 -0.00938 0.01606 0.00000 35 1D-1 -0.00001 0.00000 0.00000 0.00000 0.00367 36 1D+2 0.05200 -0.01256 -0.04377 0.00718 0.00000 37 1D-2 -0.00001 0.00000 0.00001 0.00000 -0.00448 38 12 O 1S 0.44565 0.02110 0.58786 0.06677 0.00000 39 1PX -0.09683 0.01913 -0.02865 -0.02636 0.00000 40 1PY 0.00000 0.00000 0.00000 0.00000 -0.01147 41 1PZ -0.24617 -0.00866 -0.18224 -0.00622 0.00000 42 13 O 1S 0.42848 -0.15804 -0.57023 0.08796 0.00000 43 1PX 0.22777 -0.04852 -0.17945 0.00869 0.00000 44 1PY -0.00003 0.00001 0.00002 0.00000 -0.01147 45 1PZ 0.12384 -0.03186 -0.04366 0.03048 0.00000 46 14 C 1S 0.06751 0.19936 -0.05038 -0.31648 0.30267 47 1PX -0.00851 0.08853 0.00027 -0.05481 0.09977 48 1PY 0.02724 0.06518 -0.01342 -0.07968 -0.00186 49 1PZ 0.01848 0.02933 0.00669 -0.00870 0.03426 50 15 H 1S 0.03846 0.06964 -0.03632 -0.14307 0.09382 51 16 H 1S 0.02308 0.06508 -0.01685 -0.10632 0.14076 52 17 C 1S 0.06748 0.19931 -0.05037 -0.31635 -0.30277 53 1PX -0.00851 0.08850 0.00026 -0.05476 -0.09979 54 1PY -0.02723 -0.06518 0.01342 0.07968 -0.00180 55 1PZ 0.01847 0.02933 0.00668 -0.00870 -0.03428 56 18 H 1S 0.02308 0.06506 -0.01684 -0.10627 -0.14079 57 19 H 1S 0.03844 0.06964 -0.03630 -0.14303 -0.09387 6 7 8 9 10 O O O O O Eigenvalues -- -0.91015 -0.85897 -0.78218 -0.73674 -0.73125 1 1 C 1S -0.13114 -0.19807 -0.20644 -0.21137 -0.02929 2 1PX 0.15859 -0.21370 0.04183 -0.13352 0.03374 3 1PY 0.08667 -0.07071 -0.31044 0.12613 0.04738 4 1PZ 0.05863 -0.08259 0.03363 -0.06264 0.05936 5 2 C 1S 0.13123 -0.19802 -0.20640 0.21131 -0.02983 6 1PX -0.15857 -0.21371 0.04185 0.13362 0.03337 7 1PY 0.08665 0.07076 0.31045 0.12595 -0.04770 8 1PZ -0.05865 -0.08261 0.03366 0.06285 0.05918 9 3 C 1S -0.28201 -0.18683 0.29078 0.12662 0.03947 10 1PX -0.16705 0.14966 0.01806 -0.26165 0.01122 11 1PY 0.01299 0.01753 0.19787 0.01171 -0.01229 12 1PZ -0.07693 0.07983 0.01357 -0.13101 0.01574 13 4 C 1S -0.28041 0.29485 -0.10220 -0.24449 -0.03353 14 1PX 0.06408 0.15315 -0.10914 -0.06764 -0.05668 15 1PY -0.18572 -0.11619 0.20261 -0.15081 0.03146 16 1PZ 0.03180 0.07636 -0.05051 -0.03390 -0.02276 17 5 C 1S 0.28034 0.29490 -0.10218 0.24439 -0.03416 18 1PX -0.06409 0.15315 -0.10913 0.06749 -0.05688 19 1PY -0.18574 0.11615 -0.20262 -0.15088 -0.03107 20 1PZ -0.03185 0.07638 -0.05054 0.03380 -0.02286 21 6 C 1S 0.28202 -0.18681 0.29077 -0.12653 0.03983 22 1PX 0.16702 0.14970 0.01809 0.26168 0.01053 23 1PY 0.01298 -0.01754 -0.19787 0.01175 0.01225 24 1PZ 0.07690 0.07984 0.01354 0.13103 0.01539 25 7 H 1S -0.11675 -0.07305 0.24978 0.06684 0.00916 26 8 H 1S -0.13799 0.18815 -0.05355 -0.19406 -0.03973 27 9 H 1S 0.13795 0.18817 -0.05353 0.19395 -0.04025 28 10 H 1S 0.11676 -0.07304 0.24978 -0.06684 0.00934 29 11 S 1S -0.00002 0.09480 0.00697 0.00067 0.50447 30 1PX -0.00002 0.08012 -0.00409 0.00011 0.06773 31 1PY 0.06998 -0.00001 -0.00001 -0.09164 0.00010 32 1PZ 0.00002 -0.07201 -0.00409 -0.00011 -0.05748 33 1D 0 0.00000 0.00158 0.00217 -0.00001 -0.00671 34 1D+1 0.00000 -0.01225 -0.00061 -0.00002 -0.00939 35 1D-1 -0.00592 0.00000 0.00000 0.00686 -0.00001 36 1D+2 0.00000 -0.01093 -0.00657 -0.00001 -0.00919 37 1D-2 0.00545 0.00000 0.00000 -0.00140 0.00000 38 12 O 1S 0.00002 -0.06138 0.00523 -0.00065 -0.49783 39 1PX 0.00000 0.01719 -0.00462 -0.00006 -0.05762 40 1PY 0.01826 0.00000 -0.00001 -0.03525 0.00005 41 1PZ 0.00000 -0.02296 0.00206 -0.00036 -0.28199 42 13 O 1S 0.00002 -0.12090 -0.02813 -0.00066 -0.49636 43 1PX 0.00000 0.02794 0.00614 0.00035 0.26846 44 1PY 0.02049 0.00000 -0.00001 -0.04508 0.00003 45 1PZ 0.00001 -0.02671 -0.00337 0.00010 0.09333 46 14 C 1S -0.35978 0.28076 0.16837 0.24326 -0.08867 47 1PX -0.03075 -0.10642 -0.06143 -0.20067 -0.06971 48 1PY 0.00315 -0.01003 -0.17414 -0.06872 0.05511 49 1PZ -0.00222 -0.04933 -0.01183 -0.08755 0.04794 50 15 H 1S -0.14829 0.19272 0.08304 0.20662 -0.02115 51 16 H 1S -0.16441 0.13487 0.18090 0.15837 -0.06294 52 17 C 1S 0.35979 0.28083 0.16837 -0.24353 -0.08800 53 1PX 0.03077 -0.10638 -0.06140 0.20046 -0.07020 54 1PY 0.00312 0.01004 0.17412 -0.06890 -0.05488 55 1PZ 0.00224 -0.04932 -0.01178 0.08767 0.04767 56 18 H 1S 0.16441 0.13491 0.18088 -0.15858 -0.06247 57 19 H 1S 0.14829 0.19273 0.08302 -0.20667 -0.02060 11 12 13 14 15 O O O O O Eigenvalues -- -0.64087 -0.61989 -0.60120 -0.55495 -0.55255 1 1 C 1S 0.09121 -0.03619 -0.20621 -0.06031 -0.03539 2 1PX -0.15952 -0.11665 0.15314 -0.21485 -0.01713 3 1PY -0.08586 0.24197 0.08104 -0.06327 -0.00560 4 1PZ -0.04432 -0.09970 0.06029 0.19809 -0.05984 5 2 C 1S 0.09119 -0.03616 0.20629 -0.06031 0.03523 6 1PX -0.15947 -0.11670 -0.15301 -0.21489 0.01655 7 1PY 0.08587 -0.24194 0.08110 0.06334 -0.00545 8 1PZ -0.04430 -0.09975 -0.06040 0.19793 0.06016 9 3 C 1S 0.01674 0.07894 -0.18146 -0.00941 0.01525 10 1PX -0.04769 0.24750 0.02730 0.03375 -0.01253 11 1PY 0.28504 0.10192 -0.21382 -0.04456 -0.11449 12 1PZ -0.00991 0.10542 0.01284 0.17771 0.01130 13 4 C 1S 0.03377 -0.02855 0.19132 0.01657 0.00967 14 1PX 0.29623 -0.09766 0.13523 -0.17964 -0.05639 15 1PY 0.14646 0.28811 0.08704 -0.01955 -0.00558 16 1PZ 0.15052 -0.05445 0.06542 0.03378 -0.02088 17 5 C 1S 0.03381 -0.02862 -0.19131 0.01649 -0.00962 18 1PX 0.29626 -0.09770 -0.13506 -0.17990 0.05586 19 1PY -0.14651 -0.28807 0.08711 0.01960 -0.00556 20 1PZ 0.15050 -0.05453 -0.06536 0.03368 0.02086 21 6 C 1S 0.01669 0.07900 0.18144 -0.00926 -0.01529 22 1PX -0.04765 0.24749 -0.02739 0.03378 0.01275 23 1PY -0.28501 -0.10199 -0.21387 0.04465 -0.11435 24 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0.00000 0.00000 1.66823 40 1PY 0.00000 0.00000 0.00000 0.00000 1.63618 41 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 42 13 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 C 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 1PZ 1.46469 42 13 O 1S 0.00000 1.87419 43 1PX 0.00000 0.00000 1.51529 44 1PY 0.00000 0.00000 0.00000 1.64443 45 1PZ 0.00000 0.00000 0.00000 0.00000 1.63899 46 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 C 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 14 C 1S 1.13338 47 1PX 0.00000 1.05872 48 1PY 0.00000 0.00000 1.13171 49 1PZ 0.00000 0.00000 0.00000 1.08882 50 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.82428 51 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 C 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 16 H 1S 0.83411 52 17 C 1S 0.00000 1.13339 53 1PX 0.00000 0.00000 1.05870 54 1PY 0.00000 0.00000 0.00000 1.13169 55 1PZ 0.00000 0.00000 0.00000 0.00000 1.08880 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 0.83412 57 19 H 1S 0.00000 0.82429 Gross orbital populations: 1 1 1 C 1S 1.08973 2 1PX 0.94269 3 1PY 0.95305 4 1PZ 0.96335 5 2 C 1S 1.08975 6 1PX 0.94269 7 1PY 0.95305 8 1PZ 0.96334 9 3 C 1S 1.11069 10 1PX 0.98471 11 1PY 1.07192 12 1PZ 1.00485 13 4 C 1S 1.10810 14 1PX 1.03477 15 1PY 0.99097 16 1PZ 0.99167 17 5 C 1S 1.10810 18 1PX 1.03477 19 1PY 0.99098 20 1PZ 0.99167 21 6 C 1S 1.11069 22 1PX 0.98471 23 1PY 1.07192 24 1PZ 1.00486 25 7 H 1S 0.84451 26 8 H 1S 0.84977 27 9 H 1S 0.84977 28 10 H 1S 0.84452 29 11 S 1S 1.80176 30 1PX 0.81616 31 1PY 0.75529 32 1PZ 0.80746 33 1D 0 0.10744 34 1D+1 0.20227 35 1D-1 0.05509 36 1D+2 0.06763 37 1D-2 0.04648 38 12 O 1S 1.87481 39 1PX 1.66823 40 1PY 1.63618 41 1PZ 1.46469 42 13 O 1S 1.87419 43 1PX 1.51529 44 1PY 1.64443 45 1PZ 1.63899 46 14 C 1S 1.13338 47 1PX 1.05872 48 1PY 1.13171 49 1PZ 1.08882 50 15 H 1S 0.82428 51 16 H 1S 0.83411 52 17 C 1S 1.13339 53 1PX 1.05870 54 1PY 1.13169 55 1PZ 1.08880 56 18 H 1S 0.83412 57 19 H 1S 0.82429 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.948814 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.948819 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.172171 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.125518 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.125520 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.172172 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 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 H 0.844512 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.849772 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.849772 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.844515 0.000000 0.000000 11 S 0.000000 0.000000 0.000000 0.000000 4.659571 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.643910 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 6.672912 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.412635 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.824279 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.834111 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.412588 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.834116 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 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 S 0.000000 12 O 0.000000 13 O 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 C 0.000000 18 H 0.000000 19 H 0.824293 Mulliken charges: 1 1 C 0.051186 2 C 0.051181 3 C -0.172171 4 C -0.125518 5 C -0.125520 6 C -0.172172 7 H 0.155488 8 H 0.150228 9 H 0.150228 10 H 0.155485 11 S 1.340429 12 O -0.643910 13 O -0.672912 14 C -0.412635 15 H 0.175721 16 H 0.165889 17 C -0.412588 18 H 0.165884 19 H 0.175707 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.051186 2 C 0.051181 3 C -0.016684 4 C 0.024710 5 C 0.024708 6 C -0.016687 11 S 1.340429 12 O -0.643910 13 O -0.672912 14 C -0.071025 17 C -0.070997 APT charges: 1 1 C -0.082076 2 C -0.082016 3 C -0.166454 4 C -0.161574 5 C -0.161586 6 C -0.166425 7 H 0.179003 8 H 0.190467 9 H 0.190467 10 H 0.179003 11 S 1.671720 12 O -0.792573 13 O -0.955855 14 C -0.264641 15 H 0.123267 16 H 0.220293 17 C -0.264605 18 H 0.220269 19 H 0.123264 Sum of APT charges = -0.00005 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.082076 2 C -0.082016 3 C 0.012549 4 C 0.028893 5 C 0.028881 6 C 0.012578 11 S 1.671720 12 O -0.792573 13 O -0.955855 14 C 0.078919 17 C 0.078928 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.2238 Y= -0.0005 Z= -1.9519 Tot= 3.7686 N-N= 3.377088969022D+02 E-N=-6.035166884072D+02 KE=-3.434113598585D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.179093 -0.911276 2 O -1.109512 -1.101049 3 O -1.091789 -0.871233 4 O -1.031666 -1.024878 5 O -0.997335 -1.002864 6 O -0.910148 -0.910248 7 O -0.858972 -0.859469 8 O -0.782185 -0.777058 9 O -0.736738 -0.735603 10 O -0.731254 -0.607867 11 O -0.640871 -0.624413 12 O -0.619892 -0.575831 13 O -0.601200 -0.606865 14 O -0.554951 -0.472058 15 O -0.552546 -0.403033 16 O -0.541596 -0.426801 17 O -0.537177 -0.519976 18 O -0.532719 -0.426771 19 O -0.521939 -0.533834 20 O -0.512259 -0.481293 21 O -0.481920 -0.442137 22 O -0.466795 -0.448286 23 O -0.443623 -0.438852 24 O -0.435142 -0.269250 25 O -0.431658 -0.268664 26 O -0.415220 -0.381815 27 O -0.398905 -0.404877 28 O -0.329457 -0.296083 29 O -0.329424 -0.348183 30 V -0.054847 -0.293509 31 V -0.015590 -0.176848 32 V 0.016244 -0.263534 33 V 0.027779 -0.230572 34 V 0.046738 -0.097451 35 V 0.082046 -0.238586 36 V 0.102036 -0.037340 37 V 0.130764 -0.214233 38 V 0.134060 -0.206927 39 V 0.148552 -0.229282 40 V 0.159652 -0.195991 41 V 0.169928 -0.217927 42 V 0.175787 -0.197573 43 V 0.183561 -0.207571 44 V 0.196618 -0.235357 45 V 0.197512 -0.222746 46 V 0.201912 -0.240597 47 V 0.204238 -0.244151 48 V 0.208166 -0.268425 49 V 0.213874 -0.230423 50 V 0.215096 -0.230322 51 V 0.215313 -0.232411 52 V 0.220591 -0.224934 53 V 0.289526 -0.077376 54 V 0.292932 -0.123733 55 V 0.301219 -0.085609 56 V 0.302104 -0.106764 57 V 0.337414 -0.036233 Total kinetic energy from orbitals=-3.434113598585D+01 Exact polarizability: 160.788 0.001 107.382 19.747 -0.005 61.766 Approx polarizability: 131.066 -0.004 83.344 27.271 -0.002 56.613 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 --- -486.7637 -1.3307 -0.1398 -0.0181 0.7663 1.3721 Low frequencies --- 3.0226 73.6376 77.7374 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 39.2435161 77.6329590 29.4478677 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 -- -486.7637 73.6376 77.7374 Red. masses -- 5.9702 7.6309 6.2026 Frc consts -- 0.8334 0.0244 0.0221 IR Inten -- 10.2048 3.4725 1.5982 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 0.13 5 6 -0.01 -0.02 0.01 -0.19 0.00 0.21 0.07 -0.04 -0.13 6 6 0.02 -0.01 0.03 -0.10 0.00 0.02 0.11 -0.05 -0.21 7 1 0.02 0.02 0.02 -0.09 0.00 0.00 -0.20 -0.05 0.39 8 1 0.01 -0.01 0.01 -0.26 0.00 0.35 -0.12 -0.04 0.24 9 1 0.01 0.01 0.01 -0.26 0.00 0.35 0.12 -0.04 -0.24 10 1 0.02 -0.02 0.02 -0.08 0.00 -0.01 0.20 -0.05 -0.39 11 16 -0.16 0.00 0.17 0.10 0.00 -0.04 0.00 0.03 0.00 12 8 0.02 0.00 0.08 0.40 0.00 -0.12 0.00 0.42 0.00 13 8 -0.04 0.00 -0.03 -0.03 0.00 0.25 0.00 -0.16 0.00 14 6 0.23 -0.16 -0.24 -0.03 0.01 -0.15 0.05 -0.07 -0.05 15 1 -0.16 0.06 0.21 -0.01 0.03 -0.16 -0.04 -0.04 0.05 16 1 0.27 -0.20 -0.38 -0.04 0.01 -0.17 0.10 -0.08 -0.10 17 6 0.23 0.16 -0.24 -0.03 -0.01 -0.15 -0.05 -0.07 0.05 18 1 0.27 0.20 -0.38 -0.05 -0.01 -0.17 -0.10 -0.08 0.10 19 1 -0.16 -0.06 0.21 -0.01 -0.03 -0.16 0.04 -0.04 -0.04 4 5 6 A A A Frequencies -- 98.0377 149.9464 165.4000 Red. masses -- 6.5294 10.1520 4.0966 Frc consts -- 0.0370 0.1345 0.0660 IR Inten -- 4.4758 4.9903 16.5009 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 1 -0.28 -0.01 0.16 -0.03 0.00 -0.21 0.08 0.00 -0.23 8 1 -0.16 0.14 0.13 -0.25 0.00 0.25 0.10 0.02 -0.25 9 1 0.16 0.14 -0.13 -0.25 0.00 0.25 -0.10 0.02 0.25 10 1 0.28 -0.01 -0.16 -0.03 0.00 -0.21 -0.08 0.00 0.23 11 16 0.00 0.01 0.00 0.21 0.00 0.17 0.00 -0.08 0.00 12 8 0.00 -0.12 0.00 -0.17 0.00 0.27 0.00 0.15 0.00 13 8 0.00 0.45 0.00 0.38 0.00 -0.25 0.00 0.11 0.00 14 6 0.09 -0.18 0.04 -0.08 0.00 -0.04 0.12 -0.05 -0.25 15 1 0.01 -0.22 0.10 -0.17 0.00 0.03 0.11 0.07 -0.18 16 1 0.17 -0.18 0.07 -0.06 0.00 -0.03 0.14 -0.08 -0.40 17 6 -0.09 -0.18 -0.04 -0.08 0.00 -0.04 -0.12 -0.05 0.25 18 1 -0.17 -0.18 -0.07 -0.06 0.00 -0.03 -0.14 -0.08 0.40 19 1 -0.01 -0.22 -0.10 -0.17 0.00 0.03 -0.11 0.07 0.19 7 8 9 A A A Frequencies -- 227.6267 241.4629 287.6733 Red. masses -- 5.2909 13.2187 3.8443 Frc consts -- 0.1615 0.4541 0.1874 IR Inten -- 5.2524 83.8462 24.9071 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 1 -0.24 0.00 0.37 -0.09 -0.04 -0.10 0.12 -0.01 -0.26 8 1 0.09 0.00 -0.32 0.01 0.07 -0.15 -0.06 0.00 0.11 9 1 0.09 0.00 -0.32 -0.01 0.07 0.15 -0.06 0.00 0.11 10 1 -0.24 0.00 0.37 0.09 -0.04 0.10 0.12 0.01 -0.26 11 16 0.06 0.00 0.01 0.00 0.50 0.00 -0.08 0.00 0.02 12 8 0.20 0.00 -0.04 0.00 -0.28 0.00 0.20 0.00 -0.08 13 8 0.16 0.00 -0.19 0.00 -0.27 0.00 0.01 0.00 -0.17 14 6 -0.04 -0.05 -0.03 0.15 -0.15 -0.19 -0.01 -0.13 0.18 15 1 -0.02 -0.01 -0.03 -0.02 -0.05 0.03 -0.15 -0.28 0.25 16 1 -0.02 -0.07 -0.11 0.17 -0.17 -0.30 0.11 -0.11 0.33 17 6 -0.04 0.05 -0.03 -0.15 -0.15 0.19 -0.01 0.13 0.18 18 1 -0.02 0.07 -0.11 -0.17 -0.17 0.30 0.11 0.11 0.33 19 1 -0.02 0.01 -0.03 0.02 -0.05 -0.03 -0.15 0.28 0.25 10 11 12 A A A Frequencies -- 366.2047 410.2455 442.5183 Red. masses -- 3.6344 2.5419 2.6366 Frc consts -- 0.2872 0.2521 0.3042 IR Inten -- 43.5241 0.5064 0.9953 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.00 0.04 0.03 0.14 -0.06 -0.01 0.10 0.08 2 6 0.05 0.00 0.04 -0.03 0.14 0.06 0.01 0.10 -0.07 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 1 0.10 0.02 -0.13 0.12 0.02 0.15 0.20 0.01 -0.14 8 1 0.02 0.00 0.04 0.19 -0.14 -0.29 -0.22 -0.10 0.49 9 1 0.03 0.00 0.04 -0.19 -0.14 0.29 0.22 -0.10 -0.49 10 1 0.10 -0.02 -0.13 -0.12 0.02 -0.15 -0.20 0.01 0.14 11 16 -0.11 0.00 0.09 0.00 0.00 0.00 0.00 0.01 0.00 12 8 0.14 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 13 8 0.00 0.00 -0.14 0.00 0.00 0.00 0.00 0.00 0.00 14 6 -0.07 0.22 -0.04 0.11 -0.04 0.07 0.11 -0.03 -0.02 15 1 0.05 0.46 -0.06 -0.06 -0.26 0.14 0.10 -0.13 -0.04 16 1 -0.27 0.21 -0.21 0.35 -0.06 0.17 0.21 -0.03 0.03 17 6 -0.07 -0.22 -0.04 -0.11 -0.04 -0.07 -0.11 -0.03 0.02 18 1 -0.27 -0.21 -0.21 -0.35 -0.06 -0.18 -0.21 -0.03 -0.03 19 1 0.05 -0.46 -0.06 0.06 -0.26 -0.14 -0.10 -0.13 0.04 13 14 15 A A A Frequencies -- 449.2849 486.3357 558.3711 Red. masses -- 2.9832 4.8317 6.7788 Frc consts -- 0.3548 0.6733 1.2452 IR Inten -- 47.1127 0.3607 1.1511 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 -0.01 0.23 -0.18 -0.02 -0.09 0.16 -0.02 0.05 2 6 -0.10 0.00 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 1 0.24 0.03 -0.49 0.08 0.10 -0.02 -0.06 0.33 0.03 8 1 0.02 -0.01 -0.06 0.17 -0.02 0.19 -0.14 -0.20 -0.05 9 1 0.01 0.01 -0.05 -0.17 -0.02 -0.19 -0.14 0.20 -0.05 10 1 0.24 -0.03 -0.49 -0.08 0.10 0.02 -0.06 -0.33 0.03 11 16 0.05 0.00 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 12 8 -0.04 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 13 8 0.02 0.00 0.04 0.00 0.00 0.00 -0.01 0.00 0.00 14 6 0.00 -0.03 -0.04 -0.12 -0.17 -0.06 0.14 0.05 0.08 15 1 0.02 0.09 -0.01 -0.28 -0.35 0.03 0.15 0.06 0.08 16 1 0.05 -0.09 -0.30 0.09 -0.19 0.00 0.12 0.06 0.10 17 6 0.00 0.03 -0.04 0.12 -0.17 0.06 0.14 -0.05 0.08 18 1 0.06 0.09 -0.30 -0.09 -0.19 0.00 0.12 -0.06 0.10 19 1 0.02 -0.09 -0.01 0.28 -0.35 -0.03 0.15 -0.06 0.08 16 17 18 A A A Frequencies -- 708.2640 729.4626 741.3681 Red. masses -- 3.1355 1.1333 1.0747 Frc consts -- 0.9267 0.3553 0.3480 IR Inten -- 0.0284 3.3563 0.0048 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 1 -0.20 0.01 0.53 0.09 0.00 -0.22 0.02 0.00 -0.06 8 1 0.06 -0.03 -0.07 0.09 0.00 -0.21 -0.02 0.01 0.00 9 1 -0.06 -0.03 0.07 0.09 0.00 -0.21 0.02 0.01 0.01 10 1 0.20 0.01 -0.53 0.09 0.00 -0.22 -0.02 0.00 0.06 11 16 0.00 0.00 0.00 -0.02 0.00 0.02 0.00 -0.01 0.00 12 8 0.00 0.00 0.00 0.01 0.00 0.03 0.00 0.00 0.00 13 8 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 14 6 0.02 -0.04 -0.03 0.02 -0.02 -0.05 -0.02 0.01 0.04 15 1 0.16 0.06 -0.12 0.27 -0.15 -0.31 -0.28 0.17 0.34 16 1 -0.02 -0.06 -0.17 -0.18 0.10 0.38 0.23 -0.13 -0.45 17 6 -0.02 -0.04 0.03 0.02 0.02 -0.05 0.02 0.01 -0.04 18 1 0.02 -0.06 0.17 -0.19 -0.10 0.38 -0.22 -0.13 0.45 19 1 -0.16 0.06 0.12 0.27 0.15 -0.32 0.28 0.17 -0.34 19 20 21 A A A Frequencies -- 813.0220 820.6288 859.5089 Red. masses -- 1.2593 5.6164 2.7384 Frc consts -- 0.4905 2.2285 1.1919 IR Inten -- 73.9645 2.3841 6.3482 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 1 0.12 0.00 -0.26 -0.06 -0.20 -0.09 -0.20 -0.14 -0.09 8 1 0.24 0.00 -0.49 0.29 0.05 0.14 -0.14 0.10 0.00 9 1 0.24 0.00 -0.49 -0.29 0.05 -0.14 -0.14 -0.10 0.00 10 1 0.12 0.00 -0.26 0.06 -0.20 0.09 -0.20 0.14 -0.09 11 16 0.01 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 0.01 12 8 -0.01 0.00 -0.02 0.00 0.00 0.00 0.01 0.00 0.02 13 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 14 6 0.00 0.03 0.02 0.14 0.05 0.08 0.10 0.10 0.03 15 1 -0.20 0.04 0.20 0.22 0.26 0.07 0.13 -0.14 -0.07 16 1 0.13 -0.02 -0.11 0.06 0.03 -0.09 0.53 0.03 -0.04 17 6 0.00 -0.03 0.02 -0.14 0.05 -0.08 0.10 -0.10 0.03 18 1 0.13 0.02 -0.11 -0.06 0.03 0.09 0.53 -0.03 -0.04 19 1 -0.20 -0.04 0.20 -0.22 0.25 -0.07 0.13 0.14 -0.07 22 23 24 A A A Frequencies -- 894.3082 944.5336 955.8747 Red. masses -- 1.4650 1.5136 1.6194 Frc consts -- 0.6903 0.7956 0.8718 IR Inten -- 1.1316 5.6633 7.1871 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 -0.06 -0.02 0.01 0.01 0.04 -0.02 -0.05 2 6 -0.03 0.00 0.06 -0.02 -0.01 0.01 -0.04 -0.02 0.05 3 6 0.03 -0.03 -0.10 0.02 0.06 0.05 0.04 0.09 0.00 4 6 0.03 0.01 -0.06 0.04 0.02 -0.02 0.02 -0.02 -0.03 5 6 -0.03 0.01 0.06 0.04 -0.02 -0.02 -0.02 -0.02 0.03 6 6 -0.03 -0.03 0.10 0.02 -0.06 0.05 -0.04 0.09 0.00 7 1 -0.27 -0.03 0.48 0.13 0.06 -0.15 0.05 0.08 0.11 8 1 -0.16 0.03 0.31 -0.04 -0.04 0.22 -0.03 -0.14 0.20 9 1 0.16 0.03 -0.31 -0.04 0.04 0.22 0.02 -0.14 -0.20 10 1 0.27 -0.03 -0.48 0.13 -0.06 -0.15 -0.05 0.08 -0.12 11 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.01 0.00 0.03 0.00 0.00 0.00 13 8 0.00 0.00 0.00 -0.02 0.00 -0.01 0.00 0.00 0.00 14 6 -0.01 0.03 -0.01 -0.05 0.07 -0.07 0.04 -0.07 0.07 15 1 -0.14 -0.08 0.08 -0.30 -0.39 0.01 0.30 0.39 -0.01 16 1 0.11 0.02 0.06 0.31 0.05 0.20 -0.33 -0.06 -0.21 17 6 0.01 0.03 0.01 -0.05 -0.07 -0.07 -0.04 -0.07 -0.07 18 1 -0.11 0.02 -0.06 0.31 -0.05 0.20 0.33 -0.06 0.21 19 1 0.14 -0.08 -0.08 -0.30 0.39 0.01 -0.30 0.39 0.01 25 26 27 A A A Frequencies -- 956.6630 976.2001 985.6455 Red. masses -- 1.6690 2.9044 1.6946 Frc consts -- 0.8999 1.6307 0.9700 IR Inten -- 21.3470 194.9323 0.0188 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 0.00 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 1 -0.17 0.03 0.43 0.19 0.01 -0.30 0.15 -0.01 -0.33 8 1 0.19 -0.03 -0.32 -0.08 -0.01 0.17 -0.26 0.03 0.51 9 1 0.19 0.03 -0.32 -0.08 0.01 0.17 0.26 0.03 -0.51 10 1 -0.17 -0.03 0.43 0.19 -0.01 -0.31 -0.15 -0.01 0.33 11 16 0.01 0.00 -0.01 0.05 0.00 -0.04 0.00 0.00 0.00 12 8 0.03 0.00 0.09 0.07 0.00 0.20 0.00 0.00 0.00 13 8 -0.07 0.00 -0.04 -0.19 0.00 -0.10 0.00 0.00 0.00 14 6 -0.04 0.00 -0.02 -0.03 -0.05 0.05 -0.01 0.01 -0.01 15 1 0.04 -0.21 -0.16 0.25 0.06 -0.17 -0.02 -0.07 -0.03 16 1 0.18 -0.05 -0.07 0.02 -0.15 -0.39 0.06 0.00 0.02 17 6 -0.04 0.00 -0.02 -0.03 0.05 0.06 0.01 0.01 0.01 18 1 0.18 0.05 -0.07 0.02 0.15 -0.39 -0.06 0.00 -0.02 19 1 0.03 0.22 -0.16 0.25 -0.06 -0.17 0.02 -0.07 0.03 28 29 30 A A A Frequencies -- 1025.1302 1049.1412 1103.5265 Red. masses -- 1.7310 1.1965 1.8017 Frc consts -- 1.0718 0.7760 1.2927 IR Inten -- 38.4246 2.1932 3.3075 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 0.00 0.00 0.00 0.08 0.15 0.03 5 6 0.01 0.00 0.00 0.01 0.00 0.00 0.08 -0.15 0.03 6 6 0.01 -0.03 0.02 0.00 -0.01 0.01 -0.02 -0.06 -0.01 7 1 0.09 0.03 -0.05 -0.03 -0.01 0.01 -0.53 0.06 -0.27 8 1 0.02 -0.05 0.03 -0.01 0.03 -0.02 -0.02 0.31 -0.01 9 1 0.02 0.05 0.03 0.01 0.03 0.02 -0.02 -0.31 -0.01 10 1 0.09 -0.03 -0.05 0.03 -0.01 -0.01 -0.53 -0.06 -0.27 11 16 -0.06 0.00 0.04 0.00 0.01 0.00 0.00 0.00 0.00 12 8 -0.03 0.00 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 13 8 0.11 0.00 0.05 0.00 0.00 0.00 0.00 0.00 0.00 14 6 -0.07 -0.02 0.04 -0.06 0.02 0.06 0.00 -0.01 0.01 15 1 0.30 -0.19 -0.35 0.32 -0.22 -0.38 0.05 0.03 -0.02 16 1 0.25 -0.14 -0.35 0.29 -0.11 -0.32 -0.04 -0.01 -0.03 17 6 -0.07 0.02 0.04 0.06 0.02 -0.06 0.00 0.01 0.01 18 1 0.25 0.15 -0.36 -0.29 -0.11 0.31 -0.04 0.01 -0.03 19 1 0.30 0.19 -0.35 -0.32 -0.22 0.38 0.05 -0.03 -0.02 31 32 33 A A A Frequencies -- 1165.0188 1193.3602 1223.1803 Red. masses -- 1.3488 1.0583 17.7397 Frc consts -- 1.0786 0.8880 15.6378 IR Inten -- 11.2417 1.5578 220.8665 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 1 0.30 -0.06 0.15 0.26 0.02 0.13 0.00 0.01 0.02 8 1 -0.24 0.51 -0.11 -0.26 0.57 -0.13 -0.01 0.02 0.01 9 1 0.24 0.51 0.11 -0.26 -0.57 -0.13 -0.01 -0.02 0.01 10 1 -0.30 -0.05 -0.15 0.26 -0.02 0.13 0.00 -0.01 0.02 11 16 0.00 0.00 0.00 0.00 0.00 0.00 0.32 0.00 0.38 12 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.15 0.00 -0.54 13 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.49 0.00 -0.20 14 6 -0.01 -0.05 0.01 -0.01 0.00 0.00 -0.02 -0.01 -0.01 15 1 0.03 0.05 -0.01 -0.01 -0.04 -0.01 0.13 -0.13 -0.19 16 1 -0.17 -0.03 -0.06 0.03 0.00 0.00 0.05 -0.02 -0.02 17 6 0.01 -0.05 -0.01 -0.01 0.00 0.00 -0.02 0.01 -0.01 18 1 0.17 -0.03 0.06 0.03 0.00 0.00 0.05 0.02 -0.02 19 1 -0.03 0.05 0.01 -0.01 0.04 -0.01 0.13 0.13 -0.19 34 35 36 A A A Frequencies -- 1268.8206 1304.7054 1314.1129 Red. masses -- 1.3217 1.1456 1.1769 Frc consts -- 1.2537 1.1490 1.1975 IR Inten -- 0.0137 13.4138 56.0196 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.08 -0.03 -0.02 -0.05 0.00 -0.06 0.01 -0.03 2 6 0.05 0.08 0.03 0.02 -0.05 0.00 -0.06 -0.01 -0.03 3 6 0.01 -0.03 0.00 0.04 0.03 0.02 -0.01 0.02 0.00 4 6 0.00 -0.03 0.00 0.00 -0.02 0.00 0.01 0.05 0.01 5 6 0.00 -0.03 0.00 0.00 -0.02 0.00 0.01 -0.05 0.01 6 6 -0.01 -0.03 0.00 -0.04 0.03 -0.02 -0.01 -0.02 0.00 7 1 -0.61 -0.04 -0.29 0.00 0.02 0.00 0.18 0.02 0.09 8 1 -0.05 0.07 -0.02 -0.10 0.20 -0.05 0.05 -0.03 0.02 9 1 0.05 0.07 0.02 0.10 0.20 0.05 0.05 0.03 0.02 10 1 0.61 -0.04 0.29 0.00 0.02 0.00 0.18 -0.02 0.09 11 16 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 -0.03 0.01 -0.01 0.00 -0.01 -0.02 -0.01 0.00 15 1 0.05 0.12 0.00 0.15 0.39 0.02 0.19 0.45 0.00 16 1 -0.07 -0.01 0.00 0.43 0.01 0.28 0.38 0.01 0.26 17 6 0.00 -0.03 -0.01 0.01 0.00 0.01 -0.02 0.01 0.00 18 1 0.07 -0.01 0.00 -0.43 0.01 -0.28 0.38 -0.01 0.26 19 1 -0.05 0.12 0.00 -0.15 0.39 -0.02 0.19 -0.45 0.00 37 38 39 A A A Frequencies -- 1354.7664 1381.9347 1449.2973 Red. masses -- 2.0055 1.9508 6.6467 Frc consts -- 2.1687 2.1950 8.2256 IR Inten -- 0.1103 1.9107 28.9004 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 1 0.19 -0.05 0.09 0.47 0.02 0.23 0.02 0.04 0.00 8 1 0.20 -0.45 0.10 0.13 -0.14 0.06 -0.22 0.31 -0.11 9 1 -0.20 -0.45 -0.10 0.13 0.14 0.06 -0.22 -0.31 -0.11 10 1 -0.19 -0.05 -0.09 0.47 -0.02 0.23 0.02 -0.04 0.00 11 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 -0.06 -0.06 -0.01 0.07 0.04 0.03 0.04 -0.02 0.02 15 1 0.10 0.31 -0.02 -0.01 -0.21 -0.01 0.02 0.07 0.02 16 1 0.17 -0.04 0.14 -0.26 0.04 -0.17 -0.26 0.03 -0.10 17 6 0.06 -0.06 0.01 0.07 -0.04 0.03 0.04 0.02 0.02 18 1 -0.17 -0.04 -0.14 -0.26 -0.04 -0.17 -0.26 -0.03 -0.10 19 1 -0.10 0.31 0.02 -0.01 0.21 -0.01 0.02 -0.07 0.02 40 41 42 A A A Frequencies -- 1532.2924 1640.5022 1651.9741 Red. masses -- 7.0119 9.5786 9.8630 Frc consts -- 9.6999 15.1882 15.8587 IR Inten -- 73.3562 3.5641 2.3364 Atom AN X Y Z X Y Z X Y Z 1 6 0.28 0.26 0.09 0.43 0.17 0.16 -0.14 -0.07 -0.05 2 6 0.28 -0.26 0.09 -0.43 0.17 -0.16 -0.14 0.06 -0.05 3 6 -0.16 0.05 -0.07 0.00 0.05 -0.01 -0.29 0.21 -0.14 4 6 0.08 -0.02 0.04 0.09 -0.05 0.04 0.28 -0.32 0.14 5 6 0.08 0.02 0.04 -0.08 -0.05 -0.04 0.28 0.32 0.14 6 6 -0.16 -0.05 -0.07 0.00 0.05 0.01 -0.29 -0.21 -0.14 7 1 0.24 0.04 0.09 -0.09 0.03 -0.03 -0.04 0.18 -0.01 8 1 0.10 -0.08 0.04 0.00 0.12 0.01 0.19 -0.04 0.10 9 1 0.10 0.08 0.04 0.00 0.12 -0.01 0.19 0.04 0.10 10 1 0.24 -0.04 0.09 0.09 0.03 0.03 -0.04 -0.18 -0.01 11 16 -0.02 0.00 0.02 0.00 0.01 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 8 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 -0.17 -0.19 -0.11 -0.30 -0.19 -0.11 0.13 0.07 0.05 15 1 -0.24 0.21 0.14 -0.18 0.11 -0.07 0.08 -0.04 0.04 16 1 -0.09 -0.12 0.06 0.06 -0.17 0.06 -0.01 0.07 -0.03 17 6 -0.17 0.19 -0.11 0.31 -0.19 0.11 0.13 -0.07 0.05 18 1 -0.09 0.12 0.06 -0.06 -0.17 -0.06 -0.01 -0.06 -0.03 19 1 -0.24 -0.21 0.14 0.18 0.11 0.07 0.08 0.04 0.04 43 44 45 A A A Frequencies -- 1729.2670 2698.7430 2702.1477 Red. masses -- 9.5876 1.0940 1.0953 Frc consts -- 16.8921 4.6944 4.7118 IR Inten -- 0.4864 17.2506 90.0380 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 1 -0.08 -0.17 -0.03 0.00 0.03 0.00 0.00 0.03 0.00 8 1 -0.03 -0.27 -0.02 -0.01 -0.01 0.00 0.00 0.00 0.00 9 1 0.03 -0.27 0.02 0.01 -0.01 0.00 0.00 0.00 0.00 10 1 0.08 -0.17 0.03 0.00 0.03 0.00 0.00 -0.02 0.00 11 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 -0.01 -0.02 -0.01 -0.03 0.04 -0.04 0.03 -0.04 0.04 15 1 -0.01 0.00 0.02 0.39 -0.15 0.43 -0.38 0.14 -0.41 16 1 0.01 -0.02 0.00 -0.07 -0.36 0.07 0.07 0.38 -0.07 17 6 0.01 -0.02 0.01 0.03 0.04 0.04 0.03 0.04 0.04 18 1 -0.01 -0.02 0.00 0.07 -0.36 -0.06 0.07 -0.39 -0.07 19 1 0.01 0.00 -0.02 -0.39 -0.15 -0.42 -0.39 -0.14 -0.42 46 47 48 A A A Frequencies -- 2744.0347 2748.4187 2753.7082 Red. masses -- 1.0696 1.0690 1.0716 Frc consts -- 4.7450 4.7575 4.7877 IR Inten -- 43.4798 53.1343 58.7250 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 1 -0.01 0.46 0.00 -0.01 0.57 0.00 -0.01 0.51 0.00 8 1 -0.42 -0.24 -0.21 -0.33 -0.19 -0.16 0.36 0.20 0.17 9 1 0.42 -0.24 0.21 -0.33 0.19 -0.16 -0.36 0.20 -0.17 10 1 0.01 0.46 0.00 -0.01 -0.57 0.00 0.01 0.51 0.00 11 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 15 1 -0.02 0.01 -0.02 0.03 -0.01 0.03 -0.08 0.04 -0.09 16 1 0.00 0.01 0.00 0.00 0.03 -0.01 -0.02 -0.16 0.04 17 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 18 1 0.00 0.01 0.00 0.00 -0.03 -0.01 0.02 -0.16 -0.04 19 1 0.02 0.01 0.02 0.03 0.01 0.03 0.08 0.04 0.09 49 50 51 A A A Frequencies -- 2760.9970 2761.6528 2770.5746 Red. masses -- 1.0554 1.0757 1.0578 Frc consts -- 4.7403 4.8335 4.7838 IR Inten -- 421.3522 249.4766 21.0857 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 1 0.00 0.15 0.00 -0.01 0.35 0.00 0.00 0.20 0.00 8 1 0.10 0.06 0.05 0.43 0.25 0.21 0.16 0.09 0.08 9 1 -0.10 0.06 -0.05 0.43 -0.25 0.21 0.16 -0.09 0.08 10 1 0.00 0.15 0.00 -0.01 -0.36 0.00 0.00 -0.20 0.00 11 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 -0.02 -0.03 -0.01 -0.01 -0.01 -0.01 0.02 0.03 0.01 15 1 0.23 -0.11 0.26 0.11 -0.05 0.12 -0.23 0.11 -0.26 16 1 0.07 0.56 -0.12 0.03 0.22 -0.05 -0.06 -0.52 0.12 17 6 0.02 -0.03 0.01 -0.01 0.01 -0.01 0.02 -0.03 0.01 18 1 -0.07 0.55 0.12 0.03 -0.23 -0.05 -0.06 0.52 0.12 19 1 -0.23 -0.11 -0.26 0.11 0.05 0.12 -0.23 -0.11 -0.26 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 16 and mass 31.97207 Atom 12 has atomic number 8 and mass 15.99491 Atom 13 has atomic number 8 and mass 15.99491 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 6 and mass 12.00000 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 -- 899.996832574.199062757.02739 X 0.99977 0.00000 0.02125 Y 0.00000 1.00000 0.00003 Z -0.02125 -0.00003 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): 2.00528 0.70109 0.65460 1 imaginary frequencies ignored. Zero-point vibrational energy 345405.4 (Joules/Mol) 82.55386 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 105.95 111.85 141.05 215.74 237.97 (Kelvin) 327.50 347.41 413.90 526.89 590.25 636.68 646.42 699.73 803.37 1019.03 1049.53 1066.66 1169.76 1180.70 1236.64 1286.71 1358.97 1375.29 1376.42 1404.53 1418.12 1474.93 1509.48 1587.73 1676.20 1716.98 1759.88 1825.55 1877.18 1890.71 1949.20 1988.29 2085.21 2204.62 2360.31 2376.82 2488.03 3882.88 3887.78 3948.05 3954.36 3961.97 3972.45 3973.40 3986.23 Zero-point correction= 0.131558 (Hartree/Particle) Thermal correction to Energy= 0.141998 Thermal correction to Enthalpy= 0.142942 Thermal correction to Gibbs Free Energy= 0.095061 Sum of electronic and zero-point Energies= 0.135560 Sum of electronic and thermal Energies= 0.146000 Sum of electronic and thermal Enthalpies= 0.146944 Sum of electronic and thermal Free Energies= 0.099062 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 89.105 38.333 100.775 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 30.236 Vibrational 87.328 32.371 29.274 Vibration 1 0.599 1.966 4.054 Vibration 2 0.599 1.964 3.947 Vibration 3 0.603 1.951 3.493 Vibration 4 0.618 1.903 2.673 Vibration 5 0.624 1.885 2.487 Vibration 6 0.651 1.799 1.898 Vibration 7 0.658 1.777 1.792 Vibration 8 0.685 1.697 1.488 Vibration 9 0.739 1.542 1.096 Vibration 10 0.774 1.448 0.926 Vibration 11 0.802 1.377 0.819 Vibration 12 0.808 1.362 0.798 Vibration 13 0.842 1.280 0.693 Vibration 14 0.914 1.121 0.527 Q Log10(Q) Ln(Q) Total Bot 0.188448D-43 -43.724808 -100.680092 Total V=0 0.613087D+17 16.787522 38.654698 Vib (Bot) 0.243315D-57 -57.613831 -132.660748 Vib (Bot) 1 0.279936D+01 0.447060 1.029393 Vib (Bot) 2 0.265014D+01 0.423268 0.974611 Vib (Bot) 3 0.209414D+01 0.321006 0.739144 Vib (Bot) 4 0.135230D+01 0.131072 0.301805 Vib (Bot) 5 0.122022D+01 0.086439 0.199033 Vib (Bot) 6 0.866164D+00 -0.062400 -0.143681 Vib (Bot) 7 0.811511D+00 -0.090705 -0.208857 Vib (Bot) 8 0.665600D+00 -0.176787 -0.407067 Vib (Bot) 9 0.498435D+00 -0.302392 -0.696283 Vib (Bot) 10 0.431180D+00 -0.365341 -0.841229 Vib (Bot) 11 0.389869D+00 -0.409081 -0.941945 Vib (Bot) 12 0.381911D+00 -0.418038 -0.962568 Vib (Bot) 13 0.342018D+00 -0.465952 -1.072893 Vib (Bot) 14 0.278791D+00 -0.554721 -1.277292 Vib (V=0) 0.791589D+03 2.898500 6.674042 Vib (V=0) 1 0.334367D+01 0.524223 1.207068 Vib (V=0) 2 0.319689D+01 0.504728 1.162179 Vib (V=0) 3 0.265301D+01 0.423738 0.975693 Vib (V=0) 4 0.194177D+01 0.288198 0.663601 Vib (V=0) 5 0.181869D+01 0.259759 0.598116 Vib (V=0) 6 0.150012D+01 0.176126 0.405545 Vib (V=0) 7 0.145318D+01 0.162319 0.373754 Vib (V=0) 8 0.133248D+01 0.124661 0.287042 Vib (V=0) 9 0.120600D+01 0.081348 0.187310 Vib (V=0) 10 0.116024D+01 0.064548 0.148626 Vib (V=0) 11 0.113403D+01 0.054626 0.125780 Vib (V=0) 12 0.112917D+01 0.052760 0.121484 Vib (V=0) 13 0.110579D+01 0.043671 0.100556 Vib (V=0) 14 0.107247D+01 0.030386 0.069967 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.904708D+06 5.956509 13.715368 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000003386 0.000016990 -0.000008190 2 6 -0.000049612 0.000012741 0.000005297 3 6 0.000006665 -0.000003284 -0.000000760 4 6 -0.000005534 0.000006052 0.000000513 5 6 0.000002586 -0.000002387 -0.000003082 6 6 -0.000000500 0.000002914 -0.000002682 7 1 0.000002412 0.000000390 -0.000003651 8 1 -0.000001022 0.000000735 0.000001598 9 1 -0.000000982 -0.000000462 0.000001837 10 1 -0.000000201 -0.000000225 -0.000000307 11 16 -0.000014306 0.000013871 0.000002872 12 8 0.000006090 -0.000001685 -0.000005593 13 8 0.000002046 -0.000002948 0.000005025 14 6 0.000011984 0.000000688 -0.000001666 15 1 0.000003018 0.000000292 -0.000010322 16 1 -0.000008247 0.000005102 0.000003710 17 6 0.000044162 -0.000056707 0.000029925 18 1 0.000001266 0.000001941 -0.000010980 19 1 -0.000003211 0.000005983 -0.000003545 ------------------------------------------------------------------- Cartesian Forces: Max 0.000056707 RMS 0.000013468 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000053315 RMS 0.000006679 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 --- -0.04199 0.00526 0.00664 0.00669 0.00752 Eigenvalues --- 0.00852 0.01093 0.01481 0.01735 0.01964 Eigenvalues --- 0.02183 0.02273 0.02385 0.02408 0.02884 Eigenvalues --- 0.03022 0.03192 0.03767 0.04069 0.04336 Eigenvalues --- 0.04549 0.04990 0.04999 0.05700 0.10314 Eigenvalues --- 0.10930 0.11041 0.11053 0.12194 0.12765 Eigenvalues --- 0.14794 0.14944 0.16011 0.25635 0.25677 Eigenvalues --- 0.26054 0.26206 0.27065 0.27391 0.27709 Eigenvalues --- 0.27990 0.31686 0.35716 0.39204 0.42879 Eigenvalues --- 0.49757 0.52288 0.57010 0.60764 0.63731 Eigenvalues --- 0.70468 Eigenvectors required to have negative eigenvalues: R16 R15 D10 D21 D13 1 -0.56792 -0.56791 0.24229 -0.24223 0.19990 D24 A24 A28 A35 R3 1 -0.19982 0.12037 0.10387 0.10378 0.09792 Angle between quadratic step and forces= 68.24 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00024629 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75873 -0.00002 0.00000 -0.00003 -0.00003 2.75870 R2 2.75391 0.00000 0.00000 -0.00001 -0.00001 2.75391 R3 2.59704 0.00000 0.00000 -0.00001 -0.00001 2.59703 R4 2.75390 0.00000 0.00000 0.00001 0.00001 2.75391 R5 2.59712 -0.00005 0.00000 -0.00009 -0.00009 2.59703 R6 2.56042 -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 0.00000 0.00000 0.00001 0.00001 2.73629 R9 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R10 2.56041 0.00000 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 2.69084 0.00000 0.00000 0.00000 0.00000 2.69085 R14 2.69424 0.00000 0.00000 -0.00002 -0.00002 2.69421 R15 4.47451 0.00000 0.00000 0.00033 0.00033 4.47484 R16 4.47514 -0.00001 0.00000 -0.00030 -0.00030 4.47484 R17 2.05202 0.00000 0.00000 0.00001 0.00001 2.05203 R18 2.04850 0.00000 0.00000 -0.00003 -0.00003 2.04847 R19 2.04845 0.00000 0.00000 0.00002 0.00002 2.04847 R20 2.05201 0.00000 0.00000 0.00002 0.00002 2.05203 A1 2.05909 0.00000 0.00000 0.00001 0.00001 2.05910 A2 2.09122 -0.00001 0.00000 -0.00008 -0.00008 2.09115 A3 2.11845 0.00000 0.00000 0.00006 0.00006 2.11851 A4 2.05909 0.00000 0.00000 0.00001 0.00001 2.05910 A5 2.09121 0.00000 0.00000 -0.00006 -0.00006 2.09115 A6 2.11845 0.00000 0.00000 0.00007 0.00007 2.11851 A7 2.11905 0.00000 0.00000 -0.00001 -0.00001 2.11904 A8 2.04452 0.00000 0.00000 0.00000 0.00000 2.04453 A9 2.11948 0.00000 0.00000 0.00000 0.00000 2.11949 A10 2.10476 0.00000 0.00000 0.00000 0.00000 2.10477 A11 2.12273 0.00000 0.00000 0.00000 0.00000 2.12273 A12 2.05568 0.00000 0.00000 0.00000 0.00000 2.05568 A13 2.10477 0.00000 0.00000 0.00000 0.00000 2.10477 A14 2.05568 0.00000 0.00000 0.00000 0.00000 2.05568 A15 2.12273 0.00000 0.00000 0.00000 0.00000 2.12273 A16 2.11905 0.00000 0.00000 -0.00001 -0.00001 2.11904 A17 2.04453 0.00000 0.00000 0.00000 0.00000 2.04453 A18 2.11948 0.00000 0.00000 0.00001 0.00001 2.11949 A19 2.24417 0.00000 0.00000 0.00002 0.00002 2.24419 A20 1.98270 0.00000 0.00000 -0.00028 -0.00028 1.98242 A21 1.98267 0.00000 0.00000 -0.00026 -0.00026 1.98242 A22 1.86918 0.00000 0.00000 0.00023 0.00023 1.86940 A23 1.86904 0.00001 0.00000 0.00036 0.00036 1.86940 A24 1.27911 -0.00001 0.00000 -0.00011 -0.00011 1.27900 A25 1.59449 0.00000 0.00000 -0.00008 -0.00008 1.59440 A26 2.16698 0.00000 0.00000 -0.00008 -0.00008 2.16689 A27 2.11510 0.00000 0.00000 0.00011 0.00011 2.11521 A28 1.44599 0.00001 0.00000 0.00015 0.00015 1.44614 A29 1.97810 -0.00001 0.00000 -0.00021 -0.00021 1.97789 A30 1.95090 0.00000 0.00000 0.00001 0.00001 1.95092 A31 1.59433 0.00001 0.00000 0.00007 0.00007 1.59440 A32 2.11520 -0.00001 0.00000 0.00000 0.00000 2.11521 A33 2.16683 0.00001 0.00000 0.00007 0.00007 2.16689 A34 1.97778 0.00000 0.00000 0.00011 0.00011 1.97789 A35 1.44604 0.00000 0.00000 0.00010 0.00010 1.44614 A36 1.95108 0.00000 0.00000 -0.00016 -0.00016 1.95092 D1 -0.00020 0.00000 0.00000 0.00020 0.00020 0.00000 D2 -2.96257 0.00000 0.00000 0.00012 0.00012 -2.96244 D3 2.96229 0.00000 0.00000 0.00015 0.00015 2.96244 D4 -0.00007 0.00000 0.00000 0.00007 0.00007 0.00000 D5 -0.02532 0.00000 0.00000 -0.00002 -0.00002 -0.02534 D6 3.13346 0.00000 0.00000 -0.00005 -0.00005 3.13341 D7 -2.98488 0.00000 0.00000 0.00005 0.00005 -2.98483 D8 0.17390 0.00000 0.00000 0.00002 0.00002 0.17392 D9 -0.79313 0.00000 0.00000 -0.00009 -0.00009 -0.79322 D10 0.64286 0.00000 0.00000 0.00004 0.00004 0.64290 D11 -2.86176 0.00000 0.00000 0.00019 0.00019 -2.86157 D12 2.16313 0.00000 0.00000 -0.00015 -0.00015 2.16298 D13 -2.68407 0.00000 0.00000 -0.00002 -0.00002 -2.68408 D14 0.09450 0.00000 0.00000 0.00013 0.00013 0.09463 D15 0.02563 0.00000 0.00000 -0.00029 -0.00029 0.02534 D16 -3.13312 0.00000 0.00000 -0.00029 -0.00029 -3.13341 D17 2.98505 0.00000 0.00000 -0.00022 -0.00022 2.98483 D18 -0.17370 0.00000 0.00000 -0.00022 -0.00022 -0.17392 D19 0.79307 0.00001 0.00000 0.00015 0.00015 0.79322 D20 2.86124 0.00001 0.00000 0.00033 0.00033 2.86157 D21 -0.64288 0.00000 0.00000 -0.00002 -0.00002 -0.64290 D22 -2.16305 0.00000 0.00000 0.00007 0.00007 -2.16298 D23 -0.09488 0.00001 0.00000 0.00025 0.00025 -0.09463 D24 2.68418 0.00000 0.00000 -0.00010 -0.00010 2.68408 D25 -0.02618 0.00000 0.00000 0.00018 0.00018 -0.02600 D26 3.12053 0.00000 0.00000 0.00015 0.00015 3.12068 D27 3.13330 0.00000 0.00000 0.00018 0.00018 3.13349 D28 -0.00317 0.00000 0.00000 0.00015 0.00015 -0.00302 D29 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D30 -3.13672 0.00000 0.00000 0.00003 0.00003 -3.13670 D31 3.13665 0.00000 0.00000 0.00005 0.00005 3.13670 D32 -0.00006 0.00000 0.00000 0.00006 0.00006 0.00000 D33 0.02610 0.00000 0.00000 -0.00009 -0.00009 0.02600 D34 -3.13342 0.00000 0.00000 -0.00006 -0.00006 -3.13349 D35 -3.12057 0.00000 0.00000 -0.00011 -0.00011 -3.12068 D36 0.00309 0.00000 0.00000 -0.00007 -0.00007 0.00302 D37 -1.02218 0.00000 0.00000 0.00042 0.00042 -1.02176 D38 3.09211 0.00001 0.00000 0.00050 0.00050 3.09261 D39 1.16042 0.00000 0.00000 0.00043 0.00043 1.16084 D40 2.68107 0.00000 0.00000 0.00045 0.00045 2.68151 D41 0.51217 0.00000 0.00000 0.00053 0.00053 0.51270 D42 -1.41953 0.00000 0.00000 0.00046 0.00046 -1.41907 D43 0.87959 0.00000 0.00000 0.00014 0.00014 0.87973 D44 -1.28931 0.00000 0.00000 0.00022 0.00022 -1.28909 D45 3.06218 0.00000 0.00000 0.00015 0.00015 3.06233 D46 1.02220 -0.00001 0.00000 -0.00045 -0.00045 1.02176 D47 -1.16032 -0.00001 0.00000 -0.00053 -0.00053 -1.16084 D48 -3.09222 0.00000 0.00000 -0.00039 -0.00039 -3.09261 D49 -2.68125 0.00000 0.00000 -0.00027 -0.00027 -2.68151 D50 1.41942 0.00000 0.00000 -0.00035 -0.00035 1.41907 D51 -0.51249 0.00000 0.00000 -0.00021 -0.00021 -0.51270 D52 -0.87959 0.00000 0.00000 -0.00014 -0.00014 -0.87973 D53 -3.06211 0.00000 0.00000 -0.00022 -0.00022 -3.06233 D54 1.28917 0.00000 0.00000 -0.00008 -0.00008 1.28909 Item Value Threshold Converged? Maximum Force 0.000053 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.001361 0.001800 YES RMS Displacement 0.000246 0.001200 YES Predicted change in Energy=-2.542965D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4599 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4573 -DE/DX = 0.0 ! ! R3 R(1,14) 1.3743 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4573 -DE/DX = 0.0 ! ! R5 R(2,17) 1.3743 -DE/DX = -0.0001 ! ! R6 R(3,4) 1.3549 -DE/DX = 0.0 ! ! R7 R(3,7) 1.0899 -DE/DX = 0.0 ! ! R8 R(4,5) 1.448 -DE/DX = 0.0 ! ! R9 R(4,8) 1.0895 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3549 -DE/DX = 0.0 ! ! R11 R(5,9) 1.0895 -DE/DX = 0.0 ! ! R12 R(6,10) 1.0899 -DE/DX = 0.0 ! ! R13 R(11,12) 1.4239 -DE/DX = 0.0 ! ! R14 R(11,13) 1.4257 -DE/DX = 0.0 ! ! R15 R(11,14) 2.3678 -DE/DX = 0.0 ! ! R16 R(11,17) 2.3681 -DE/DX = 0.0 ! ! R17 R(14,15) 1.0859 -DE/DX = 0.0 ! ! R18 R(14,16) 1.084 -DE/DX = 0.0 ! ! R19 R(17,18) 1.084 -DE/DX = 0.0 ! ! R20 R(17,19) 1.0859 -DE/DX = 0.0 ! ! A1 A(2,1,6) 117.977 -DE/DX = 0.0 ! ! A2 A(2,1,14) 119.8183 -DE/DX = 0.0 ! ! A3 A(6,1,14) 121.3785 -DE/DX = 0.0 ! ! A4 A(1,2,3) 117.9771 -DE/DX = 0.0 ! ! A5 A(1,2,17) 119.8174 -DE/DX = 0.0 ! ! A6 A(3,2,17) 121.3782 -DE/DX = 0.0 ! ! A7 A(2,3,4) 121.4126 -DE/DX = 0.0 ! ! A8 A(2,3,7) 117.1425 -DE/DX = 0.0 ! ! A9 A(4,3,7) 121.4375 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.594 -DE/DX = 0.0 ! ! A11 A(3,4,8) 121.6237 -DE/DX = 0.0 ! ! A12 A(5,4,8) 117.7816 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.5943 -DE/DX = 0.0 ! ! A14 A(4,5,9) 117.7815 -DE/DX = 0.0 ! ! A15 A(6,5,9) 121.6236 -DE/DX = 0.0 ! ! A16 A(1,6,5) 121.4125 -DE/DX = 0.0 ! ! A17 A(1,6,10) 117.1429 -DE/DX = 0.0 ! ! A18 A(5,6,10) 121.4371 -DE/DX = 0.0 ! ! A19 A(12,11,13) 128.5813 -DE/DX = 0.0 ! ! A20 A(12,11,14) 113.6002 -DE/DX = 0.0 ! ! A21 A(12,11,17) 113.5988 -DE/DX = 0.0 ! ! A22 A(13,11,14) 107.096 -DE/DX = 0.0 ! ! A23 A(13,11,17) 107.0883 -DE/DX = 0.0 ! ! A24 A(14,11,17) 73.2876 -DE/DX = 0.0 ! ! A25 A(1,14,11) 91.3574 -DE/DX = 0.0 ! ! A26 A(1,14,15) 124.1586 -DE/DX = 0.0 ! ! A27 A(1,14,16) 121.1862 -DE/DX = 0.0 ! ! A28 A(11,14,15) 82.8493 -DE/DX = 0.0 ! ! A29 A(11,14,16) 113.3367 -DE/DX = 0.0 ! ! A30 A(15,14,16) 111.7785 -DE/DX = 0.0 ! ! A31 A(2,17,11) 91.3484 -DE/DX = 0.0 ! ! A32 A(2,17,18) 121.1922 -DE/DX = 0.0 ! ! A33 A(2,17,19) 124.15 -DE/DX = 0.0 ! ! A34 A(11,17,18) 113.3185 -DE/DX = 0.0 ! ! A35 A(11,17,19) 82.8523 -DE/DX = 0.0 ! ! A36 A(18,17,19) 111.7886 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.0117 -DE/DX = 0.0 ! ! D2 D(6,1,2,17) -169.7425 -DE/DX = 0.0 ! ! D3 D(14,1,2,3) 169.7267 -DE/DX = 0.0 ! ! D4 D(14,1,2,17) -0.0042 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -1.4509 -DE/DX = 0.0 ! ! D6 D(2,1,6,10) 179.5338 -DE/DX = 0.0 ! ! D7 D(14,1,6,5) -171.0208 -DE/DX = 0.0 ! ! D8 D(14,1,6,10) 9.9639 -DE/DX = 0.0 ! ! D9 D(2,1,14,11) -45.4431 -DE/DX = 0.0 ! ! D10 D(2,1,14,15) 36.8333 -DE/DX = 0.0 ! ! D11 D(2,1,14,16) -163.9668 -DE/DX = 0.0 ! ! D12 D(6,1,14,11) 123.938 -DE/DX = 0.0 ! ! D13 D(6,1,14,15) -153.7856 -DE/DX = 0.0 ! ! D14 D(6,1,14,16) 5.4143 -DE/DX = 0.0 ! ! D15 D(1,2,3,4) 1.4685 -DE/DX = 0.0 ! ! D16 D(1,2,3,7) -179.5143 -DE/DX = 0.0 ! ! D17 D(17,2,3,4) 171.0307 -DE/DX = 0.0 ! ! D18 D(17,2,3,7) -9.9521 -DE/DX = 0.0 ! ! D19 D(1,2,17,11) 45.4398 -DE/DX = 0.0 ! ! D20 D(1,2,17,18) 163.9371 -DE/DX = 0.0 ! ! D21 D(1,2,17,19) -36.8346 -DE/DX = 0.0 ! ! D22 D(3,2,17,11) -123.9335 -DE/DX = 0.0 ! ! D23 D(3,2,17,18) -5.4363 -DE/DX = 0.0 ! ! D24 D(3,2,17,19) 153.7921 -DE/DX = 0.0 ! ! D25 D(2,3,4,5) -1.5 -DE/DX = 0.0 ! ! D26 D(2,3,4,8) 178.7934 -DE/DX = 0.0 ! ! D27 D(7,3,4,5) 179.5251 -DE/DX = 0.0 ! ! D28 D(7,3,4,8) -0.1815 -DE/DX = 0.0 ! ! D29 D(3,4,5,6) -0.001 -DE/DX = 0.0 ! ! D30 D(3,4,5,9) -179.7209 -DE/DX = 0.0 ! ! D31 D(8,4,5,6) 179.7166 -DE/DX = 0.0 ! ! D32 D(8,4,5,9) -0.0033 -DE/DX = 0.0 ! ! D33 D(4,5,6,1) 1.4952 -DE/DX = 0.0 ! ! D34 D(4,5,6,10) -179.5318 -DE/DX = 0.0 ! ! D35 D(9,5,6,1) -178.7957 -DE/DX = 0.0 ! ! D36 D(9,5,6,10) 0.1773 -DE/DX = 0.0 ! ! D37 D(12,11,14,1) -58.5664 -DE/DX = 0.0 ! ! D38 D(12,11,14,15) 177.1651 -DE/DX = 0.0 ! ! D39 D(12,11,14,16) 66.4869 -DE/DX = 0.0 ! ! D40 D(13,11,14,1) 153.6138 -DE/DX = 0.0 ! ! D41 D(13,11,14,15) 29.3452 -DE/DX = 0.0 ! ! D42 D(13,11,14,16) -81.3329 -DE/DX = 0.0 ! ! D43 D(17,11,14,1) 50.3967 -DE/DX = 0.0 ! ! D44 D(17,11,14,15) -73.8719 -DE/DX = 0.0 ! ! D45 D(17,11,14,16) 175.45 -DE/DX = 0.0 ! ! D46 D(12,11,17,2) 58.5678 -DE/DX = 0.0 ! ! D47 D(12,11,17,18) -66.4814 -DE/DX = 0.0 ! ! D48 D(12,11,17,19) -177.1713 -DE/DX = 0.0 ! ! D49 D(13,11,17,2) -153.6242 -DE/DX = 0.0 ! ! D50 D(13,11,17,18) 81.3266 -DE/DX = 0.0 ! ! D51 D(13,11,17,19) -29.3633 -DE/DX = 0.0 ! ! D52 D(14,11,17,2) -50.3971 -DE/DX = 0.0 ! ! D53 D(14,11,17,18) -175.4463 -DE/DX = 0.0 ! ! 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Job cpu time: 0 days 0 hours 0 minutes 5.0 seconds. File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Oct 18 20:46:23 2017.