Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7672. 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 21-Feb-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\exercise 3\ch eletropic\product\minimum PM6.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=calcfc freq pm6 geom=connectivity integral=grid=ultrafine pop=fu ll gfprint ---------------------------------------------------------------------- 1/10=4,14=-1,18=20,19=15,26=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; 1/10=4,14=-1,18=20,19=15,26=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; 1/14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -3.73356 -2.76808 4.96651 C -2.28778 -2.76808 4.96651 C -1.5891 -1.57764 4.96651 C -2.31559 -0.37516 4.96664 C -3.70555 -0.37516 4.96676 C -4.4321 -1.57762 4.96676 H -0.49031 -1.56111 4.96636 H -1.76962 0.58009 4.96666 H -4.25156 0.58005 4.96699 H -5.53087 -1.56092 4.96696 S -3.01094 -4.97328 4.96619 O -3.01132 -5.93768 6.32958 O -3.01117 -5.93723 3.60248 C -1.86081 -4.16164 4.96637 H -1.28117 -4.37537 4.09273 H -1.2813 -4.37561 5.84003 C -4.16057 -4.1618 4.96628 H -4.74011 -4.37593 5.83988 H -4.74005 -4.37569 4.09258 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4458 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3803 calculate D2E/DX2 analytically ! ! R3 R(1,17) 1.4577 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.3803 calculate D2E/DX2 analytically ! ! R5 R(2,14) 1.4575 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4049 calculate D2E/DX2 analytically ! ! R7 R(3,7) 1.0989 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.39 calculate D2E/DX2 analytically ! ! R9 R(4,8) 1.1003 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.4049 calculate D2E/DX2 analytically ! ! R11 R(5,9) 1.1002 calculate D2E/DX2 analytically ! ! R12 R(6,10) 1.0989 calculate D2E/DX2 analytically ! ! R13 R(11,12) 1.67 calculate D2E/DX2 analytically ! ! R14 R(11,13) 1.67 calculate D2E/DX2 analytically ! ! R15 R(11,14) 1.4077 calculate D2E/DX2 analytically ! ! R16 R(11,17) 1.4072 calculate D2E/DX2 analytically ! ! R17 R(14,15) 1.07 calculate D2E/DX2 analytically ! ! R18 R(14,16) 1.07 calculate D2E/DX2 analytically ! ! R19 R(17,18) 1.07 calculate D2E/DX2 analytically ! ! R20 R(17,19) 1.07 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.4036 calculate D2E/DX2 analytically ! ! A2 A(2,1,17) 107.0339 calculate D2E/DX2 analytically ! ! A3 A(6,1,17) 132.5625 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 120.4093 calculate D2E/DX2 analytically ! ! A5 A(1,2,14) 107.0347 calculate D2E/DX2 analytically ! ! A6 A(3,2,14) 132.5559 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 118.452 calculate D2E/DX2 analytically ! ! A8 A(2,3,7) 121.2714 calculate D2E/DX2 analytically ! ! A9 A(4,3,7) 120.2766 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 121.1386 calculate D2E/DX2 analytically ! ! A11 A(3,4,8) 119.1113 calculate D2E/DX2 analytically ! ! A12 A(5,4,8) 119.7501 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 121.1411 calculate D2E/DX2 analytically ! ! A14 A(4,5,9) 119.7526 calculate D2E/DX2 analytically ! ! A15 A(6,5,9) 119.1063 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 118.4553 calculate D2E/DX2 analytically ! ! A17 A(1,6,10) 121.2745 calculate D2E/DX2 analytically ! ! A18 A(5,6,10) 120.2702 calculate D2E/DX2 analytically ! ! A19 A(12,11,13) 109.4712 calculate D2E/DX2 analytically ! ! A20 A(12,11,14) 109.4538 calculate D2E/DX2 analytically ! ! A21 A(12,11,17) 109.4378 calculate D2E/DX2 analytically ! ! A22 A(13,11,14) 109.4525 calculate D2E/DX2 analytically ! ! A23 A(13,11,17) 109.4392 calculate D2E/DX2 analytically ! ! A24 A(14,11,17) 109.5728 calculate D2E/DX2 analytically ! ! A25 A(2,14,11) 108.1756 calculate D2E/DX2 analytically ! ! A26 A(2,14,15) 110.4726 calculate D2E/DX2 analytically ! ! A27 A(2,14,16) 110.4737 calculate D2E/DX2 analytically ! ! A28 A(11,14,15) 109.1068 calculate D2E/DX2 analytically ! ! A29 A(11,14,16) 109.1057 calculate D2E/DX2 analytically ! ! A30 A(15,14,16) 109.4712 calculate D2E/DX2 analytically ! ! A31 A(1,17,11) 108.183 calculate D2E/DX2 analytically ! ! A32 A(1,17,18) 110.4798 calculate D2E/DX2 analytically ! ! A33 A(1,17,19) 110.4813 calculate D2E/DX2 analytically ! ! A34 A(11,17,18) 109.0956 calculate D2E/DX2 analytically ! ! A35 A(11,17,19) 109.0941 calculate D2E/DX2 analytically ! ! A36 A(18,17,19) 109.4712 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -0.0121 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,14) 179.9938 calculate D2E/DX2 analytically ! ! D3 D(17,1,2,3) 179.9905 calculate D2E/DX2 analytically ! ! D4 D(17,1,2,14) -0.0036 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 0.012 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,10) -179.9879 calculate D2E/DX2 analytically ! ! D7 D(17,1,6,5) -179.9914 calculate D2E/DX2 analytically ! ! D8 D(17,1,6,10) 0.0086 calculate D2E/DX2 analytically ! ! D9 D(2,1,17,11) 0.0018 calculate D2E/DX2 analytically ! ! D10 D(2,1,17,18) 119.3585 calculate D2E/DX2 analytically ! ! D11 D(2,1,17,19) -119.3539 calculate D2E/DX2 analytically ! ! D12 D(6,1,17,11) -179.9951 calculate D2E/DX2 analytically ! ! D13 D(6,1,17,18) -60.6384 calculate D2E/DX2 analytically ! ! D14 D(6,1,17,19) 60.6492 calculate D2E/DX2 analytically ! ! D15 D(1,2,3,4) 0.006 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,7) -179.991 calculate D2E/DX2 analytically ! ! D17 D(14,2,3,4) 179.9984 calculate D2E/DX2 analytically ! ! D18 D(14,2,3,7) 0.0013 calculate D2E/DX2 analytically ! ! D19 D(1,2,14,11) 0.0041 calculate D2E/DX2 analytically ! ! D20 D(1,2,14,15) 119.3656 calculate D2E/DX2 analytically ! ! D21 D(1,2,14,16) -119.3567 calculate D2E/DX2 analytically ! ! D22 D(3,2,14,11) -179.989 calculate D2E/DX2 analytically ! ! D23 D(3,2,14,15) -60.6276 calculate D2E/DX2 analytically ! ! D24 D(3,2,14,16) 60.6502 calculate D2E/DX2 analytically ! ! D25 D(2,3,4,5) -0.0004 calculate D2E/DX2 analytically ! ! D26 D(2,3,4,8) 179.9989 calculate D2E/DX2 analytically ! ! D27 D(7,3,4,5) 179.9967 calculate D2E/DX2 analytically ! ! D28 D(7,3,4,8) -0.004 calculate D2E/DX2 analytically ! ! D29 D(3,4,5,6) 0.0006 calculate D2E/DX2 analytically ! ! D30 D(3,4,5,9) 179.9918 calculate D2E/DX2 analytically ! ! D31 D(8,4,5,6) -179.9987 calculate D2E/DX2 analytically ! ! D32 D(8,4,5,9) -0.0076 calculate D2E/DX2 analytically ! ! D33 D(4,5,6,1) -0.0065 calculate D2E/DX2 analytically ! ! D34 D(4,5,6,10) 179.9934 calculate D2E/DX2 analytically ! ! D35 D(9,5,6,1) -179.9977 calculate D2E/DX2 analytically ! ! D36 D(9,5,6,10) 0.0022 calculate D2E/DX2 analytically ! ! D37 D(12,11,14,2) -120.0137 calculate D2E/DX2 analytically ! ! D38 D(12,11,14,15) 119.7663 calculate D2E/DX2 analytically ! ! D39 D(12,11,14,16) 0.2069 calculate D2E/DX2 analytically ! ! D40 D(13,11,14,2) 120.0084 calculate D2E/DX2 analytically ! ! D41 D(13,11,14,15) -0.2115 calculate D2E/DX2 analytically ! ! D42 D(13,11,14,16) -119.771 calculate D2E/DX2 analytically ! ! D43 D(17,11,14,2) -0.003 calculate D2E/DX2 analytically ! ! D44 D(17,11,14,15) -120.223 calculate D2E/DX2 analytically ! ! D45 D(17,11,14,16) 120.2176 calculate D2E/DX2 analytically ! ! D46 D(12,11,17,1) 120.0212 calculate D2E/DX2 analytically ! ! D47 D(12,11,17,18) -0.2054 calculate D2E/DX2 analytically ! ! D48 D(12,11,17,19) -119.7513 calculate D2E/DX2 analytically ! ! D49 D(13,11,17,1) -120.0188 calculate D2E/DX2 analytically ! ! D50 D(13,11,17,18) 119.7546 calculate D2E/DX2 analytically ! ! D51 D(13,11,17,19) 0.2087 calculate D2E/DX2 analytically ! ! D52 D(14,11,17,1) 0.0008 calculate D2E/DX2 analytically ! ! D53 D(14,11,17,18) -120.2258 calculate D2E/DX2 analytically ! ! D54 D(14,11,17,19) 120.2283 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. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.733563 -2.768083 4.966509 2 6 0 -2.287784 -2.768083 4.966509 3 6 0 -1.589096 -1.577643 4.966509 4 6 0 -2.315591 -0.375155 4.966639 5 6 0 -3.705554 -0.375156 4.966756 6 6 0 -4.432104 -1.577621 4.966761 7 1 0 -0.490309 -1.561110 4.966362 8 1 0 -1.769624 0.580087 4.966659 9 1 0 -4.251559 0.580053 4.966994 10 1 0 -5.530866 -1.560919 4.966963 11 16 0 -3.010942 -4.973282 4.966187 12 8 0 -3.011319 -5.937685 6.329575 13 8 0 -3.011171 -5.937230 3.602477 14 6 0 -1.860807 -4.161642 4.966366 15 1 0 -1.281173 -4.375372 4.092728 16 1 0 -1.281300 -4.375609 5.840030 17 6 0 -4.160567 -4.161802 4.966279 18 1 0 -4.740110 -4.375932 5.839879 19 1 0 -4.740046 -4.375691 4.092577 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.445779 0.000000 3 C 2.452730 1.380331 0.000000 4 C 2.781501 2.393090 1.404910 0.000000 5 C 2.393091 2.781397 2.434208 1.389963 0.000000 6 C 1.380275 2.452613 2.843008 2.434246 1.404919 7 H 3.460561 2.165110 1.098911 2.176728 3.426994 8 H 3.881662 3.388028 2.165269 1.100258 2.158776 9 H 3.387969 3.881550 3.427005 2.158795 1.100248 10 H 2.165073 3.460466 3.941806 3.426956 2.176648 11 S 2.320578 2.320746 3.681306 4.650407 4.650296 12 O 3.525048 3.525312 4.784415 5.769174 5.768965 13 O 3.525042 3.525246 4.784232 5.769007 5.768889 14 C 2.334357 1.457503 2.598245 3.813701 4.211955 15 H 3.059590 2.088094 2.947134 4.223207 4.758495 16 H 3.059538 2.088107 2.947269 4.223293 4.758491 17 C 1.457664 2.334474 3.645592 4.212200 3.813886 18 H 2.088323 3.059715 4.303730 4.758893 4.223608 19 H 2.088341 3.059698 4.303640 4.758808 4.223582 6 7 8 9 10 6 C 0.000000 7 H 3.941830 0.000000 8 H 3.427025 2.494268 0.000000 9 H 2.165214 4.328000 2.481935 0.000000 10 H 1.098889 5.040557 4.327915 2.494070 0.000000 11 S 3.681062 4.242229 5.690411 5.690225 4.241962 12 O 4.783936 5.231467 6.773529 6.773162 5.230765 13 O 4.783985 5.231190 6.773318 6.773141 5.230944 14 C 3.645371 2.939563 4.742606 5.310308 4.498121 15 H 4.303454 3.051028 5.055582 5.843267 5.171588 16 H 4.303359 3.051290 5.055706 5.843220 5.171415 17 C 2.598408 4.498266 5.310567 4.742728 2.939781 18 H 2.947499 5.171757 5.843666 5.055927 3.051488 19 H 2.947579 5.171618 5.843557 5.055949 3.051703 11 12 13 14 15 11 S 0.000000 12 O 1.670000 0.000000 13 O 1.670000 2.727099 0.000000 14 C 1.407683 2.517209 2.517189 0.000000 15 H 2.027937 3.230745 2.381730 1.070000 0.000000 16 H 2.027924 2.381743 3.230752 1.070000 1.747303 17 C 1.407174 2.516567 2.516587 2.299760 3.016557 18 H 2.027360 2.380671 3.229993 3.016510 3.875150 19 H 2.027341 3.229936 2.380674 3.016512 3.458874 16 17 18 19 16 H 0.000000 17 C 3.016510 0.000000 18 H 3.458810 1.070000 0.000000 19 H 3.875115 1.070000 1.747303 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 0.648036 -0.722855 -0.000128 2 6 0 0.648240 0.722924 -0.000128 3 6 0 1.838779 1.421444 -0.000128 4 6 0 3.041164 0.694779 -0.000258 5 6 0 3.040966 -0.695184 -0.000375 6 6 0 1.838399 -1.421564 -0.000380 7 1 0 1.855467 2.520228 0.000019 8 1 0 3.996483 1.240611 -0.000278 9 1 0 3.996098 -1.241324 -0.000613 10 1 0 1.854945 -2.520329 -0.000582 11 16 0 -1.557061 0.000078 0.000194 12 8 0 -2.521464 -0.000162 -1.363194 13 8 0 -2.521009 -0.000015 1.363905 14 6 0 -0.745259 1.150098 0.000015 15 1 0 -0.958906 1.729763 0.873654 16 1 0 -0.959144 1.729635 -0.873649 17 6 0 -0.745744 -1.149662 0.000102 18 1 0 -0.959956 -1.729175 -0.873498 19 1 0 -0.959715 -1.729111 0.873805 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5932553 0.7093999 0.6461189 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 1.224609702977 -1.365997954922 -0.000240986896 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 1.224996019131 1.366128376443 -0.000240986896 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 3.474788265644 2.686139246712 -0.000240986896 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 5.746967119533 1.312941365401 -0.000486651293 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 5.746593827843 -1.313708012919 -0.000707749250 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 3.474070180006 -2.686367219062 -0.000717197881 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 3.506324706417 4.762541316667 0.000036802846 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 7.552258756013 2.344414219371 -0.000524445816 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 7.551531325417 -2.345763154281 -0.001157504070 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 3.505338793311 -4.762730926348 -0.001098922560 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 -2.942419347545 0.000147054580 0.000367504919 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 -4.764876074630 -0.000307000838 -2.576062994861 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 -4.764015850662 -0.000027499693 2.577406307542 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 -1.408334725124 2.173370326243 0.000029243941 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 -1.812070478406 3.268777848844 1.650965935504 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 -1.812519114564 3.268536915504 -1.650957525364 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 -1.409251583545 -2.172546158925 0.000193650115 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 -1.814053643066 -3.267666899797 -1.650672195615 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 -1.813598220867 -3.267546002821 1.651251265253 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 346.5970731571 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) = 0.176977724840 A.U. after 20 cycles NFock= 19 Conv=0.80D-08 -V/T= 1.0051 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=1.28D-02 Max=1.10D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=2.30D-03 Max=3.81D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=3.79D-04 Max=5.58D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=9.22D-05 Max=9.86D-04 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=2.34D-05 Max=2.78D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.09D-06 Max=7.63D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 53 RMS=1.53D-06 Max=2.62D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 44 RMS=3.21D-07 Max=3.27D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 22 RMS=5.83D-08 Max=4.02D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 4 RMS=1.03D-08 Max=9.23D-08 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=1.62D-09 Max=1.28D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 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 -- -1.33873 -1.14269 -1.08412 -1.00182 -0.98988 Alpha occ. eigenvalues -- -0.88509 -0.88503 -0.82064 -0.81336 -0.74537 Alpha occ. eigenvalues -- -0.68844 -0.68104 -0.64500 -0.62196 -0.61109 Alpha occ. eigenvalues -- -0.58909 -0.57236 -0.56904 -0.52724 -0.50883 Alpha occ. eigenvalues -- -0.49959 -0.48877 -0.45726 -0.41024 -0.39615 Alpha occ. eigenvalues -- -0.36156 -0.36131 -0.34827 -0.34339 Alpha virt. eigenvalues -- -0.04512 -0.03906 0.04063 0.04324 0.06006 Alpha virt. eigenvalues -- 0.06454 0.09618 0.10858 0.11931 0.12097 Alpha virt. eigenvalues -- 0.12753 0.12880 0.13181 0.13709 0.14471 Alpha virt. eigenvalues -- 0.15341 0.15686 0.16361 0.16956 0.17678 Alpha virt. eigenvalues -- 0.17804 0.17926 0.18260 0.32696 0.32939 Alpha virt. eigenvalues -- 0.33689 0.34539 0.34588 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.33873 -1.14269 -1.08412 -1.00182 -0.98988 1 1 C 1S 0.26524 0.30130 -0.24067 -0.33083 -0.14371 2 1PX -0.13256 0.17038 0.06488 0.03400 -0.17288 3 1PY 0.06780 0.05121 0.15504 -0.07720 0.10347 4 1PZ 0.00002 -0.00003 -0.00001 0.00000 0.00004 5 2 C 1S 0.26518 0.30149 0.24098 -0.32958 0.14559 6 1PX -0.13253 0.17024 -0.06532 0.03489 0.17286 7 1PY -0.06780 -0.05112 0.15496 0.07804 0.10302 8 1PZ 0.00002 -0.00001 0.00001 0.00000 0.00000 9 3 C 1S 0.04749 0.36510 0.18395 0.01191 0.45109 10 1PX -0.04391 0.01137 -0.06968 0.19837 0.03747 11 1PY -0.02710 -0.14325 -0.00617 -0.00604 -0.02036 12 1PZ 0.00000 -0.00001 0.00000 -0.00001 0.00000 13 4 C 1S 0.01144 0.37964 0.05000 0.37433 0.24635 14 1PX -0.01566 -0.12201 -0.03406 0.04079 -0.10094 15 1PY -0.00474 -0.07299 0.03847 -0.09631 0.17844 16 1PZ 0.00000 0.00000 0.00001 -0.00001 0.00002 17 5 C 1S 0.01144 0.37964 -0.05086 0.37293 -0.24837 18 1PX -0.01566 -0.12198 0.03419 0.04143 0.10067 19 1PY 0.00474 0.07302 0.03829 0.09731 0.17789 20 1PZ 0.00000 0.00001 0.00000 0.00000 0.00002 21 6 C 1S 0.04751 0.36504 -0.18443 0.00912 -0.45099 22 1PX -0.04393 0.01146 0.06940 0.19835 -0.03860 23 1PY 0.02711 0.14325 -0.00635 0.00586 -0.02033 24 1PZ 0.00001 0.00002 -0.00001 -0.00002 0.00000 25 7 H 1S 0.01294 0.09978 0.07994 0.00523 0.19019 26 8 H 1S -0.00016 0.10736 0.01812 0.16114 0.10980 27 9 H 1S -0.00016 0.10737 -0.01841 0.16054 -0.11071 28 10 H 1S 0.01295 0.09976 -0.08008 0.00406 -0.19018 29 11 S 1S 0.51324 -0.17618 -0.00004 0.31742 -0.00097 30 1PX 0.19476 0.01203 0.00015 -0.13117 0.00033 31 1PY -0.00019 0.00022 0.31802 -0.00032 -0.17952 32 1PZ -0.00003 0.00000 -0.00001 0.00002 0.00001 33 1D 0 -0.03373 0.00427 -0.00001 0.01061 -0.00003 34 1D+1 -0.00001 0.00000 0.00000 0.00001 0.00000 35 1D-1 0.00000 0.00000 -0.00001 0.00000 0.00001 36 1D+2 -0.00833 0.01107 0.00003 -0.01934 0.00004 37 1D-2 -0.00004 0.00004 0.06586 -0.00005 -0.03531 38 12 O 1S 0.05197 -0.05064 -0.00010 0.19603 -0.00057 39 1PX 0.06197 -0.02920 -0.00003 0.06808 -0.00020 40 1PY -0.00002 0.00002 0.04348 -0.00003 -0.02853 41 1PZ 0.05909 -0.04002 -0.00006 0.11218 -0.00032 42 13 O 1S 0.05197 -0.05064 -0.00009 0.19603 -0.00057 43 1PX 0.06195 -0.02918 -0.00003 0.06804 -0.00020 44 1PY -0.00002 0.00003 0.04348 -0.00005 -0.02853 45 1PZ -0.05911 0.04003 0.00005 -0.11220 0.00032 46 14 C 1S 0.41490 -0.06110 0.46969 0.00011 -0.19678 47 1PX -0.01512 0.10683 0.00658 -0.22740 0.09759 48 1PY -0.17608 0.02513 0.03348 -0.01921 0.00053 49 1PZ 0.00001 -0.00001 0.00000 0.00003 0.00000 50 15 H 1S 0.13623 -0.02527 0.20840 0.01717 -0.08998 51 16 H 1S 0.13623 -0.02528 0.20839 0.01717 -0.08998 52 17 C 1S 0.41529 -0.06171 -0.46929 0.00059 0.19665 53 1PX -0.01517 0.10687 -0.00632 -0.22807 -0.09627 54 1PY 0.17613 -0.02515 0.03363 0.01939 0.00033 55 1PZ 0.00000 -0.00002 0.00000 0.00004 0.00002 56 18 H 1S 0.13638 -0.02554 -0.20827 0.01740 0.08985 57 19 H 1S 0.13638 -0.02554 -0.20827 0.01741 0.08986 6 7 8 9 10 O O O O O Eigenvalues -- -0.88509 -0.88503 -0.82064 -0.81336 -0.74537 1 1 C 1S 0.00035 0.06958 -0.17794 0.28078 0.08507 2 1PX 0.00108 0.21022 0.03395 0.03866 -0.12542 3 1PY -0.00022 -0.04246 -0.30947 -0.17552 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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 31 32 33 34 35 31 1PY 0.61314 32 1PZ 0.00000 0.65818 33 1D 0 0.00000 0.00000 0.07142 34 1D+1 0.00000 0.00000 0.00000 0.06741 35 1D-1 0.00000 0.00000 0.00000 0.00000 0.03088 36 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 37 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 38 12 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 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 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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 1.50449 42 13 O 1S 0.00000 1.94679 43 1PX 0.00000 0.00000 1.72637 44 1PY 0.00000 0.00000 0.00000 1.92184 45 1PZ 0.00000 0.00000 0.00000 0.00000 1.50431 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 1.10237 47 1PX 0.00000 1.20350 48 1PY 0.00000 0.00000 1.37074 49 1PZ 0.00000 0.00000 0.00000 1.32544 50 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.68416 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 0.68416 52 17 C 1S 0.00000 1.10235 53 1PX 0.00000 0.00000 1.20355 54 1PY 0.00000 0.00000 0.00000 1.37090 55 1PZ 0.00000 0.00000 0.00000 0.00000 1.32554 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 0.68402 57 19 H 1S 0.00000 0.68402 Gross orbital populations: 1 1 1 C 1S 1.07056 2 1PX 0.88074 3 1PY 0.94857 4 1PZ 1.04283 5 2 C 1S 1.07056 6 1PX 0.88088 7 1PY 0.94855 8 1PZ 1.04276 9 3 C 1S 1.10627 10 1PX 0.96403 11 1PY 1.08079 12 1PZ 0.99553 13 4 C 1S 1.10841 14 1PX 1.04253 15 1PY 0.99484 16 1PZ 0.97938 17 5 C 1S 1.10841 18 1PX 1.04250 19 1PY 0.99487 20 1PZ 0.97942 21 6 C 1S 1.10626 22 1PX 0.96404 23 1PY 1.08081 24 1PZ 0.99551 25 7 H 1S 0.82724 26 8 H 1S 0.83603 27 9 H 1S 0.83603 28 10 H 1S 0.82725 29 11 S 1S 1.11364 30 1PX 0.63945 31 1PY 0.61314 32 1PZ 0.65818 33 1D 0 0.07142 34 1D+1 0.06741 35 1D-1 0.03088 36 1D+2 0.03128 37 1D-2 0.07966 38 12 O 1S 1.94679 39 1PX 1.72619 40 1PY 1.92184 41 1PZ 1.50449 42 13 O 1S 1.94679 43 1PX 1.72637 44 1PY 1.92184 45 1PZ 1.50431 46 14 C 1S 1.10237 47 1PX 1.20350 48 1PY 1.37074 49 1PZ 1.32544 50 15 H 1S 0.68416 51 16 H 1S 0.68416 52 17 C 1S 1.10235 53 1PX 1.20355 54 1PY 1.37090 55 1PZ 1.32554 56 18 H 1S 0.68402 57 19 H 1S 0.68402 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.942701 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.942742 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.146623 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.125166 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.125204 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.146612 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 0.827243 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.836031 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.836032 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.827246 0.000000 0.000000 11 S 0.000000 0.000000 0.000000 0.000000 3.305055 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 7.099305 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 7.099304 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 5.002044 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.684160 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.684162 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 5.002338 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.684016 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 0.684016 Mulliken charges: 1 1 C 0.057299 2 C 0.057258 3 C -0.146623 4 C -0.125166 5 C -0.125204 6 C -0.146612 7 H 0.172757 8 H 0.163969 9 H 0.163968 10 H 0.172754 11 S 2.694945 12 O -1.099305 13 O -1.099304 14 C -1.002044 15 H 0.315840 16 H 0.315838 17 C -1.002338 18 H 0.315984 19 H 0.315984 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.057299 2 C 0.057258 3 C 0.026134 4 C 0.038802 5 C 0.038764 6 C 0.026143 11 S 2.694945 12 O -1.099305 13 O -1.099304 14 C -0.370366 17 C -0.370370 APT charges: 1 1 C 0.057299 2 C 0.057258 3 C -0.146623 4 C -0.125166 5 C -0.125204 6 C -0.146612 7 H 0.172757 8 H 0.163969 9 H 0.163968 10 H 0.172754 11 S 2.694945 12 O -1.099305 13 O -1.099304 14 C -1.002044 15 H 0.315840 16 H 0.315838 17 C -1.002338 18 H 0.315984 19 H 0.315984 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.057299 2 C 0.057258 3 C 0.026134 4 C 0.038802 5 C 0.038764 6 C 0.026143 11 S 2.694945 12 O -1.099305 13 O -1.099304 14 C -0.370366 17 C -0.370370 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 11.6544 Y= 0.0003 Z= -0.0018 Tot= 11.6544 N-N= 3.465970731571D+02 E-N=-6.196205902484D+02 KE=-3.444488166697D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.338732 -1.216281 2 O -1.142692 -1.086274 3 O -1.084123 -1.038376 4 O -1.001822 -0.921072 5 O -0.989881 -0.944136 6 O -0.885094 -0.777828 7 O -0.885029 -0.800399 8 O -0.820642 -0.763035 9 O -0.813361 -0.735975 10 O -0.745370 -0.657004 11 O -0.688445 -0.623743 12 O -0.681035 -0.608576 13 O -0.644996 -0.577456 14 O -0.621958 -0.552491 15 O -0.611086 -0.520749 16 O -0.589086 -0.529125 17 O -0.572355 -0.492190 18 O -0.569042 -0.450018 19 O -0.527236 -0.475049 20 O -0.508826 -0.452640 21 O -0.499590 -0.397973 22 O -0.488770 -0.436134 23 O -0.457263 -0.367638 24 O -0.410241 -0.398533 25 O -0.396150 -0.385178 26 O -0.361563 -0.263303 27 O -0.361311 -0.261189 28 O -0.348265 -0.246390 29 O -0.343394 -0.243689 30 V -0.045123 -0.288447 31 V -0.039060 -0.284535 32 V 0.040631 -0.214834 33 V 0.043237 -0.242482 34 V 0.060062 -0.222998 35 V 0.064539 -0.178122 36 V 0.096176 -0.222544 37 V 0.108581 -0.243714 38 V 0.119311 -0.190695 39 V 0.120970 -0.153136 40 V 0.127532 -0.201578 41 V 0.128797 -0.278804 42 V 0.131812 -0.157928 43 V 0.137090 -0.198096 44 V 0.144708 -0.123204 45 V 0.153411 -0.242978 46 V 0.156859 -0.125152 47 V 0.163611 -0.265580 48 V 0.169562 -0.244562 49 V 0.176778 -0.222536 50 V 0.178038 -0.237033 51 V 0.179260 -0.231628 52 V 0.182603 -0.203180 53 V 0.326959 -0.118028 54 V 0.329386 -0.128829 55 V 0.336890 -0.093716 56 V 0.345393 -0.106279 57 V 0.345880 -0.096548 Total kinetic energy from orbitals=-3.444488166697D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 80.666 0.004 70.882 -0.003 0.005 33.422 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 0.015928402 0.064664209 0.000016755 2 6 -0.015937924 0.064747461 -0.000002450 3 6 0.008816562 -0.004255571 -0.000002705 4 6 0.000595247 0.007719609 -0.000001486 5 6 -0.000596814 0.007715890 0.000016653 6 6 -0.008849034 -0.004220017 -0.000005370 7 1 -0.004028725 -0.000341935 0.000004298 8 1 -0.001739483 -0.003519349 -0.000000827 9 1 0.001742161 -0.003511448 -0.000005900 10 1 0.004012046 -0.000347650 -0.000004637 11 16 0.000541588 -0.555497337 -0.000092637 12 8 0.000058040 0.067993953 -0.084263318 13 8 0.000046602 0.067965619 0.084286219 14 6 0.226825927 0.151021406 0.000033867 15 1 0.046312230 -0.002943237 -0.035043415 16 1 0.046308495 -0.002950132 0.035049278 17 6 -0.227303855 0.151603249 0.000020353 18 1 -0.046366316 -0.002929056 0.035085082 19 1 -0.046365147 -0.002915663 -0.035089760 ------------------------------------------------------------------- Cartesian Forces: Max 0.555497337 RMS 0.094007395 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.328883216 RMS 0.051464779 Search for a local minimum. Step number 1 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00373 0.00444 0.01120 0.01207 0.01480 Eigenvalues --- 0.01832 0.02339 0.02606 0.02653 0.02832 Eigenvalues --- 0.03147 0.03229 0.03515 0.03604 0.06104 Eigenvalues --- 0.06484 0.07157 0.08653 0.09034 0.09200 Eigenvalues --- 0.09378 0.10481 0.10496 0.10859 0.10947 Eigenvalues --- 0.13809 0.15078 0.15080 0.15735 0.19860 Eigenvalues --- 0.21351 0.21437 0.21846 0.25627 0.25804 Eigenvalues --- 0.25915 0.27090 0.27375 0.29099 0.29169 Eigenvalues --- 0.29248 0.31516 0.39660 0.41408 0.50577 Eigenvalues --- 0.51080 0.55147 0.56675 0.69355 0.82173 Eigenvalues --- 0.89690 RFO step: Lambda=-2.95519858D-01 EMin= 3.73312980D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.515 Iteration 1 RMS(Cart)= 0.03523884 RMS(Int)= 0.00040282 Iteration 2 RMS(Cart)= 0.00057505 RMS(Int)= 0.00017473 Iteration 3 RMS(Cart)= 0.00000026 RMS(Int)= 0.00017473 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.73213 0.05787 0.00000 0.00208 0.00148 2.73361 R2 2.60834 0.00377 0.00000 0.00129 0.00126 2.60960 R3 2.75459 0.08068 0.00000 0.02967 0.02950 2.78409 R4 2.60845 0.00373 0.00000 0.00127 0.00123 2.60968 R5 2.75428 0.08084 0.00000 0.02975 0.02958 2.78386 R6 2.65490 0.00192 0.00000 0.00208 0.00212 2.65701 R7 2.07664 -0.00403 0.00000 -0.00427 -0.00427 2.07238 R8 2.62665 -0.00439 0.00000 -0.00117 -0.00110 2.62555 R9 2.07919 -0.00392 0.00000 -0.00427 -0.00427 2.07492 R10 2.65491 0.00191 0.00000 0.00208 0.00211 2.65703 R11 2.07917 -0.00391 0.00000 -0.00427 -0.00427 2.07490 R12 2.07660 -0.00402 0.00000 -0.00425 -0.00425 2.07235 R13 3.15584 -0.10806 0.00000 -0.12523 -0.12523 3.03061 R14 3.15584 -0.10806 0.00000 -0.12523 -0.12523 3.03061 R15 2.66013 0.32808 0.00000 0.15261 0.15304 2.81317 R16 2.65917 0.32888 0.00000 0.15280 0.15323 2.81241 R17 2.02201 0.05429 0.00000 0.02778 0.02778 2.04979 R18 2.02201 0.05429 0.00000 0.02778 0.02778 2.04979 R19 2.02201 0.05434 0.00000 0.02779 0.02779 2.04980 R20 2.02201 0.05435 0.00000 0.02779 0.02779 2.04980 A1 2.10144 -0.01250 0.00000 -0.00248 -0.00233 2.09911 A2 1.86809 0.06018 0.00000 0.03045 0.02982 1.89791 A3 2.31365 -0.04768 0.00000 -0.02798 -0.02749 2.28616 A4 2.10154 -0.01255 0.00000 -0.00250 -0.00236 2.09918 A5 1.86811 0.06025 0.00000 0.03046 0.02982 1.89793 A6 2.31354 -0.04770 0.00000 -0.02796 -0.02747 2.28607 A7 2.06738 0.01084 0.00000 0.00443 0.00431 2.07168 A8 2.11658 -0.00571 0.00000 -0.00250 -0.00244 2.11415 A9 2.09922 -0.00513 0.00000 -0.00193 -0.00187 2.09735 A10 2.11427 0.00171 0.00000 -0.00193 -0.00195 2.11232 A11 2.07888 -0.00110 0.00000 0.00049 0.00050 2.07938 A12 2.09003 -0.00061 0.00000 0.00144 0.00145 2.09148 A13 2.11431 0.00169 0.00000 -0.00194 -0.00196 2.11235 A14 2.09008 -0.00061 0.00000 0.00144 0.00145 2.09152 A15 2.07880 -0.00108 0.00000 0.00051 0.00052 2.07931 A16 2.06743 0.01081 0.00000 0.00442 0.00429 2.07173 A17 2.11664 -0.00570 0.00000 -0.00250 -0.00244 2.11420 A18 2.09911 -0.00511 0.00000 -0.00192 -0.00185 2.09726 A19 1.91063 -0.00598 0.00000 0.00433 0.00425 1.91488 A20 1.91033 0.02012 0.00000 0.01024 0.00995 1.92028 A21 1.91005 0.02019 0.00000 0.01030 0.01001 1.92006 A22 1.91031 0.02012 0.00000 0.01024 0.00996 1.92026 A23 1.91007 0.02018 0.00000 0.01030 0.01001 1.92008 A24 1.91241 -0.07460 0.00000 -0.04539 -0.04458 1.86783 A25 1.88802 -0.02287 0.00000 -0.00775 -0.00753 1.88049 A26 1.92811 0.00104 0.00000 -0.00218 -0.00222 1.92589 A27 1.92813 0.00103 0.00000 -0.00218 -0.00222 1.92591 A28 1.90427 0.01769 0.00000 0.01231 0.01223 1.91650 A29 1.90425 0.01769 0.00000 0.01231 0.01223 1.91648 A30 1.91063 -0.01405 0.00000 -0.01195 -0.01201 1.89862 A31 1.88815 -0.02296 0.00000 -0.00776 -0.00754 1.88061 A32 1.92824 0.00103 0.00000 -0.00220 -0.00224 1.92599 A33 1.92826 0.00103 0.00000 -0.00221 -0.00225 1.92602 A34 1.90408 0.01776 0.00000 0.01234 0.01226 1.91634 A35 1.90405 0.01776 0.00000 0.01234 0.01226 1.91631 A36 1.91063 -0.01407 0.00000 -0.01195 -0.01202 1.89861 D1 -0.00021 0.00000 0.00000 0.00000 0.00000 -0.00021 D2 3.14148 0.00000 0.00000 0.00000 0.00000 3.14148 D3 3.14143 0.00000 0.00000 0.00000 0.00000 3.14143 D4 -0.00006 0.00000 0.00000 0.00000 0.00000 -0.00006 D5 0.00021 0.00000 0.00000 0.00000 0.00000 0.00021 D6 -3.14138 0.00000 0.00000 -0.00001 -0.00001 -3.14139 D7 -3.14144 0.00000 0.00000 0.00000 0.00000 -3.14144 D8 0.00015 0.00000 0.00000 0.00000 0.00000 0.00015 D9 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D10 2.08320 0.00816 0.00000 0.00898 0.00899 2.09219 D11 -2.08312 -0.00816 0.00000 -0.00898 -0.00899 -2.09211 D12 -3.14151 -0.00001 0.00000 0.00000 0.00000 -3.14151 D13 -1.05834 0.00815 0.00000 0.00897 0.00899 -1.04935 D14 1.05853 -0.00816 0.00000 -0.00898 -0.00900 1.04953 D15 0.00011 0.00000 0.00000 0.00000 0.00000 0.00011 D16 -3.14144 0.00000 0.00000 0.00000 0.00000 -3.14144 D17 3.14156 0.00001 0.00000 0.00001 0.00001 3.14157 D18 0.00002 0.00000 0.00000 0.00000 0.00000 0.00003 D19 0.00007 0.00000 0.00000 0.00000 0.00000 0.00007 D20 2.08332 0.00814 0.00000 0.00896 0.00897 2.09229 D21 -2.08317 -0.00814 0.00000 -0.00895 -0.00897 -2.09214 D22 -3.14140 -0.00001 0.00000 -0.00001 -0.00001 -3.14141 D23 -1.05815 0.00814 0.00000 0.00895 0.00897 -1.04918 D24 1.05855 -0.00814 0.00000 -0.00896 -0.00897 1.04957 D25 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D26 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D27 3.14153 0.00000 0.00000 0.00000 0.00000 3.14154 D28 -0.00007 0.00000 0.00000 0.00000 0.00000 -0.00007 D29 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D30 3.14145 0.00000 0.00000 0.00000 0.00000 3.14145 D31 -3.14157 0.00000 0.00000 0.00000 0.00000 -3.14157 D32 -0.00013 0.00000 0.00000 0.00000 0.00000 -0.00013 D33 -0.00011 0.00000 0.00000 0.00000 0.00000 -0.00011 D34 3.14148 0.00000 0.00000 0.00001 0.00001 3.14148 D35 -3.14155 0.00000 0.00000 0.00000 0.00000 -3.14156 D36 0.00004 0.00000 0.00000 0.00000 0.00000 0.00004 D37 -2.09463 0.00864 0.00000 0.00891 0.00887 -2.08576 D38 2.09032 0.01064 0.00000 0.00898 0.00895 2.09927 D39 0.00361 0.00664 0.00000 0.00884 0.00879 0.01240 D40 2.09454 -0.00864 0.00000 -0.00891 -0.00887 2.08567 D41 -0.00369 -0.00665 0.00000 -0.00885 -0.00879 -0.01248 D42 -2.09040 -0.01064 0.00000 -0.00898 -0.00895 -2.09935 D43 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00005 D44 -2.09829 0.00200 0.00000 0.00007 0.00008 -2.09821 D45 2.09819 -0.00200 0.00000 -0.00007 -0.00008 2.09811 D46 2.09477 -0.00867 0.00000 -0.00894 -0.00890 2.08587 D47 -0.00358 -0.00666 0.00000 -0.00886 -0.00881 -0.01239 D48 -2.09005 -0.01068 0.00000 -0.00902 -0.00899 -2.09905 D49 -2.09472 0.00867 0.00000 0.00894 0.00890 -2.08582 D50 2.09011 0.01068 0.00000 0.00902 0.00899 2.09910 D51 0.00364 0.00665 0.00000 0.00886 0.00881 0.01245 D52 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D53 -2.09834 0.00201 0.00000 0.00008 0.00009 -2.09825 D54 2.09838 -0.00202 0.00000 -0.00008 -0.00009 2.09829 Item Value Threshold Converged? Maximum Force 0.328883 0.000450 NO RMS Force 0.051465 0.000300 NO Maximum Displacement 0.136645 0.001800 NO RMS Displacement 0.035067 0.001200 NO Predicted change in Energy=-1.265421D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.733961 -2.765315 4.966509 2 6 0 -2.287399 -2.765329 4.966509 3 6 0 -1.591177 -1.572691 4.966510 4 6 0 -2.315890 -0.367821 4.966641 5 6 0 -3.705271 -0.367807 4.966759 6 6 0 -4.430050 -1.572646 4.966759 7 1 0 -0.494646 -1.556291 4.966367 8 1 0 -1.769653 0.584663 4.966662 9 1 0 -4.251524 0.584658 4.966992 10 1 0 -5.526564 -1.556086 4.966956 11 16 0 -3.010915 -5.045592 4.966175 12 8 0 -3.011223 -5.968940 6.277428 13 8 0 -3.011089 -5.968502 3.654614 14 6 0 -1.814042 -4.160366 4.966366 15 1 0 -1.213069 -4.354606 4.084505 16 1 0 -1.213196 -4.354846 5.848261 17 6 0 -4.207356 -4.160463 4.966279 18 1 0 -4.808262 -4.355071 5.848111 19 1 0 -4.808200 -4.354827 4.084352 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.446562 0.000000 3 C 2.452320 1.380982 0.000000 4 C 2.785481 2.397678 1.406030 0.000000 5 C 2.397680 2.785404 2.433339 1.389381 0.000000 6 C 1.380942 2.452234 2.838873 2.433368 1.406038 7 H 3.457586 2.162345 1.096654 2.174716 3.423538 8 H 3.883408 3.389765 2.164724 1.097998 2.157271 9 H 3.389719 3.883324 3.425143 2.157289 1.097991 10 H 2.162328 3.457522 3.935422 3.423507 2.174652 11 S 2.392166 2.392294 3.751892 4.729122 4.729038 12 O 3.536110 3.536319 4.802295 5.794324 5.794156 13 O 3.536102 3.536257 4.802122 5.794165 5.794083 14 C 2.373237 1.473158 2.597255 3.825605 4.237954 15 H 3.107840 2.111377 2.942779 4.229519 4.783723 16 H 3.107788 2.111388 2.942914 4.229605 4.783719 17 C 1.473276 2.373317 3.679804 4.238134 3.825746 18 H 2.111556 3.107934 4.343788 4.784044 4.229852 19 H 2.111573 3.107916 4.343699 4.783959 4.229825 6 7 8 9 10 6 C 0.000000 7 H 3.935439 0.000000 8 H 3.425156 2.491852 0.000000 9 H 2.164679 4.324095 2.481871 0.000000 10 H 1.096638 5.031918 4.324024 2.491688 0.000000 11 S 3.751706 4.301957 5.765457 5.765312 4.301760 12 O 4.801908 5.246286 6.797743 6.797444 5.245718 13 O 4.801950 5.246027 6.797544 6.797421 5.245881 14 C 3.679646 2.919249 4.745237 5.334471 4.534875 15 H 4.343575 3.020659 5.048203 5.865776 5.216960 16 H 4.343481 3.020921 5.048327 5.865729 5.216790 17 C 2.597381 4.534968 5.334662 4.745327 2.919434 18 H 2.943079 5.217081 5.866095 5.048491 3.021045 19 H 2.943156 5.216944 5.865986 5.048511 3.021256 11 12 13 14 15 11 S 0.000000 12 O 1.603732 0.000000 13 O 1.603732 2.622814 0.000000 14 C 1.488667 2.534376 2.534358 0.000000 15 H 2.118267 3.263180 2.454047 1.084701 0.000000 16 H 2.118253 2.454054 3.263187 1.084701 1.763756 17 C 1.488262 2.533858 2.533875 2.393314 3.127455 18 H 2.117802 2.453209 3.262578 3.127417 4.004462 19 H 2.117782 3.262525 2.453208 3.127418 3.595131 16 17 18 19 16 H 0.000000 17 C 3.127406 0.000000 18 H 3.595065 1.084706 0.000000 19 H 4.004426 1.084706 1.763758 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 0.666259 -0.723254 -0.000130 2 6 0 0.666416 0.723308 -0.000130 3 6 0 1.859137 1.419388 -0.000131 4 6 0 3.063921 0.694532 -0.000262 5 6 0 3.063770 -0.694850 -0.000379 6 6 0 1.858845 -1.419486 -0.000380 7 1 0 1.875668 2.515917 0.000012 8 1 0 4.016470 1.240655 -0.000283 9 1 0 4.016171 -1.241216 -0.000613 10 1 0 1.875275 -2.516001 -0.000577 11 16 0 -1.613932 0.000062 0.000204 12 8 0 -2.537280 -0.000136 -1.311049 13 8 0 -2.536843 -0.000002 1.311765 14 6 0 -0.728565 1.196830 0.000013 15 1 0 -0.922733 1.797826 0.881874 16 1 0 -0.922973 1.797699 -0.881882 17 6 0 -0.728946 -1.196484 0.000100 18 1 0 -0.923625 -1.797367 -0.881732 19 1 0 -0.923381 -1.797305 0.882027 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6063852 0.7003237 0.6323286 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 345.1104021932 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: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\exercise 3\cheletropic\product\minimum PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000007 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) = 0.490704905783E-01 A.U. after 14 cycles NFock= 13 Conv=0.90D-08 -V/T= 1.0014 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 0.017602066 0.038930075 0.000012892 2 6 -0.017608965 0.038989098 -0.000005646 3 6 0.007033057 -0.003652543 -0.000002177 4 6 0.000943535 0.005927956 -0.000001528 5 6 -0.000945200 0.005924167 0.000015761 6 6 -0.007056170 -0.003626911 -0.000005426 7 1 -0.003196579 -0.000261924 0.000004000 8 1 -0.001351152 -0.002857594 -0.000000792 9 1 0.001353869 -0.002851335 -0.000005490 10 1 0.003184741 -0.000267582 -0.000004338 11 16 0.000313829 -0.398277006 -0.000066321 12 8 0.000043538 0.055440703 -0.065426640 13 8 0.000034800 0.055418665 0.065445327 14 6 0.143985591 0.106228187 0.000022856 15 1 0.032451319 -0.000424375 -0.021651284 16 1 0.032449352 -0.000427820 0.021655800 17 6 -0.144263875 0.106592453 0.000015732 18 1 -0.032487050 -0.000406872 0.021675531 19 1 -0.032486705 -0.000397342 -0.021678258 ------------------------------------------------------------------- Cartesian Forces: Max 0.398277006 RMS 0.065896317 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.219689337 RMS 0.034728457 Search for a local minimum. Step number 2 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.28D-01 DEPred=-1.27D-01 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 3.03D-01 DXNew= 5.0454D-01 9.0783D-01 Trust test= 1.01D+00 RLast= 3.03D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.600 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.05121195 RMS(Int)= 0.01523007 Iteration 2 RMS(Cart)= 0.01838746 RMS(Int)= 0.00100814 Iteration 3 RMS(Cart)= 0.00016117 RMS(Int)= 0.00100158 Iteration 4 RMS(Cart)= 0.00000018 RMS(Int)= 0.00100158 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.73361 0.03080 0.00296 0.00000 -0.00039 2.73321 R2 2.60960 0.00231 0.00252 0.00000 0.00232 2.61192 R3 2.78409 0.04968 0.05900 0.00000 0.05790 2.84199 R4 2.60968 0.00229 0.00246 0.00000 0.00226 2.61194 R5 2.78386 0.04979 0.05917 0.00000 0.05806 2.84193 R6 2.65701 0.00154 0.00423 0.00000 0.00444 2.66145 R7 2.07238 -0.00320 -0.00853 0.00000 -0.00853 2.06384 R8 2.62555 -0.00254 -0.00220 0.00000 -0.00180 2.62375 R9 2.07492 -0.00315 -0.00854 0.00000 -0.00854 2.06637 R10 2.65703 0.00153 0.00423 0.00000 0.00443 2.66146 R11 2.07490 -0.00315 -0.00853 0.00000 -0.00853 2.06637 R12 2.07235 -0.00319 -0.00851 0.00000 -0.00851 2.06384 R13 3.03061 -0.08541 -0.25046 0.00000 -0.25046 2.78016 R14 3.03061 -0.08541 -0.25046 0.00000 -0.25046 2.78016 R15 2.81317 0.21919 0.30608 0.00000 0.30838 3.12155 R16 2.81241 0.21969 0.30647 0.00000 0.30877 3.12117 R17 2.04979 0.03566 0.05556 0.00000 0.05556 2.10535 R18 2.04979 0.03566 0.05556 0.00000 0.05556 2.10535 R19 2.04980 0.03569 0.05558 0.00000 0.05558 2.10538 R20 2.04980 0.03569 0.05558 0.00000 0.05558 2.10538 A1 2.09911 -0.00714 -0.00466 0.00000 -0.00384 2.09527 A2 1.89791 0.03925 0.05964 0.00000 0.05603 1.95394 A3 2.28616 -0.03211 -0.05498 0.00000 -0.05218 2.23398 A4 2.09918 -0.00718 -0.00471 0.00000 -0.00390 2.09529 A5 1.89793 0.03929 0.05964 0.00000 0.05604 1.95397 A6 2.28607 -0.03212 -0.05493 0.00000 -0.05214 2.23393 A7 2.07168 0.00677 0.00861 0.00000 0.00790 2.07959 A8 2.11415 -0.00361 -0.00487 0.00000 -0.00452 2.10963 A9 2.09735 -0.00316 -0.00374 0.00000 -0.00339 2.09397 A10 2.11232 0.00040 -0.00390 0.00000 -0.00400 2.10831 A11 2.07938 -0.00046 0.00100 0.00000 0.00105 2.08044 A12 2.09148 0.00006 0.00290 0.00000 0.00295 2.09443 A13 2.11235 0.00039 -0.00392 0.00000 -0.00403 2.10832 A14 2.09152 0.00006 0.00289 0.00000 0.00294 2.09447 A15 2.07931 -0.00045 0.00103 0.00000 0.00108 2.08039 A16 2.07173 0.00675 0.00858 0.00000 0.00787 2.07959 A17 2.11420 -0.00360 -0.00487 0.00000 -0.00452 2.10968 A18 2.09726 -0.00315 -0.00371 0.00000 -0.00335 2.09391 A19 1.91488 -0.00189 0.00850 0.00000 0.00815 1.92304 A20 1.92028 0.01268 0.01991 0.00000 0.01818 1.93847 A21 1.92006 0.01273 0.02003 0.00000 0.01829 1.93836 A22 1.92026 0.01269 0.01991 0.00000 0.01819 1.93845 A23 1.92008 0.01273 0.02002 0.00000 0.01829 1.93837 A24 1.86783 -0.04962 -0.08915 0.00000 -0.08421 1.78362 A25 1.88049 -0.01444 -0.01505 0.00000 -0.01392 1.86658 A26 1.92589 0.00025 -0.00444 0.00000 -0.00462 1.92128 A27 1.92591 0.00025 -0.00444 0.00000 -0.00462 1.92129 A28 1.91650 0.01251 0.02446 0.00000 0.02405 1.94055 A29 1.91648 0.01251 0.02445 0.00000 0.02405 1.94053 A30 1.89862 -0.01070 -0.02402 0.00000 -0.02441 1.87421 A31 1.88061 -0.01450 -0.01507 0.00000 -0.01394 1.86667 A32 1.92599 0.00024 -0.00448 0.00000 -0.00466 1.92133 A33 1.92602 0.00024 -0.00449 0.00000 -0.00467 1.92135 A34 1.91634 0.01255 0.02453 0.00000 0.02412 1.94046 A35 1.91631 0.01255 0.02453 0.00000 0.02412 1.94044 A36 1.89861 -0.01072 -0.02404 0.00000 -0.02444 1.87418 D1 -0.00021 0.00000 0.00001 0.00000 0.00001 -0.00020 D2 3.14148 0.00000 0.00000 0.00000 0.00000 3.14149 D3 3.14143 0.00000 0.00000 0.00000 0.00000 3.14143 D4 -0.00006 0.00000 0.00000 0.00000 0.00000 -0.00006 D5 0.00021 0.00000 -0.00001 0.00000 -0.00001 0.00020 D6 -3.14139 0.00000 -0.00001 0.00000 -0.00001 -3.14140 D7 -3.14144 0.00000 0.00000 0.00000 0.00000 -3.14145 D8 0.00015 0.00000 0.00000 0.00000 0.00000 0.00014 D9 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D10 2.09219 0.00652 0.01798 0.00000 0.01804 2.11023 D11 -2.09211 -0.00653 -0.01799 0.00000 -0.01805 -2.11016 D12 -3.14151 0.00000 -0.00001 0.00000 -0.00001 -3.14152 D13 -1.04935 0.00652 0.01798 0.00000 0.01804 -1.03131 D14 1.04953 -0.00653 -0.01799 0.00000 -0.01805 1.03148 D15 0.00011 0.00000 0.00000 0.00000 0.00000 0.00010 D16 -3.14144 0.00000 -0.00001 0.00000 -0.00001 -3.14145 D17 3.14157 0.00001 0.00001 0.00000 0.00001 3.14158 D18 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D19 0.00007 0.00000 0.00000 0.00000 0.00000 0.00007 D20 2.09229 0.00651 0.01794 0.00000 0.01800 2.11029 D21 -2.09214 -0.00651 -0.01794 0.00000 -0.01800 -2.11014 D22 -3.14141 0.00000 -0.00001 0.00000 -0.00001 -3.14142 D23 -1.04918 0.00651 0.01793 0.00000 0.01799 -1.03119 D24 1.04957 -0.00652 -0.01795 0.00000 -0.01801 1.03156 D25 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D26 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D27 3.14154 0.00000 0.00001 0.00000 0.00001 3.14155 D28 -0.00007 0.00000 0.00001 0.00000 0.00001 -0.00006 D29 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 D30 3.14145 0.00000 0.00001 0.00000 0.00001 3.14146 D31 -3.14157 0.00000 -0.00001 0.00000 0.00000 -3.14158 D32 -0.00013 0.00000 0.00001 0.00000 0.00001 -0.00012 D33 -0.00011 0.00000 0.00001 0.00000 0.00001 -0.00010 D34 3.14148 0.00000 0.00001 0.00000 0.00001 3.14149 D35 -3.14156 0.00000 -0.00001 0.00000 -0.00001 -3.14156 D36 0.00004 0.00000 0.00000 0.00000 0.00000 0.00003 D37 -2.08576 0.00699 0.01774 0.00000 0.01745 -2.06831 D38 2.09927 0.00814 0.01790 0.00000 0.01768 2.11694 D39 0.01240 0.00584 0.01758 0.00000 0.01721 0.02962 D40 2.08567 -0.00699 -0.01774 0.00000 -0.01745 2.06822 D41 -0.01248 -0.00584 -0.01758 0.00000 -0.01722 -0.02970 D42 -2.09935 -0.00814 -0.01790 0.00000 -0.01768 -2.11703 D43 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00005 D44 -2.09821 0.00115 0.00016 0.00000 0.00023 -2.09798 D45 2.09811 -0.00115 -0.00016 0.00000 -0.00023 2.09788 D46 2.08587 -0.00701 -0.01780 0.00000 -0.01751 2.06836 D47 -0.01239 -0.00585 -0.01762 0.00000 -0.01725 -0.02965 D48 -2.09905 -0.00818 -0.01799 0.00000 -0.01777 -2.11682 D49 -2.08582 0.00702 0.01780 0.00000 0.01751 -2.06831 D50 2.09910 0.00818 0.01798 0.00000 0.01777 2.11687 D51 0.01245 0.00585 0.01761 0.00000 0.01725 0.02970 D52 0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 D53 -2.09825 0.00117 0.00018 0.00000 0.00026 -2.09799 D54 2.09829 -0.00117 -0.00019 0.00000 -0.00026 2.09803 Item Value Threshold Converged? Maximum Force 0.219689 0.000450 NO RMS Force 0.034728 0.000300 NO Maximum Displacement 0.277799 0.001800 NO RMS Displacement 0.068699 0.001200 NO Predicted change in Energy=-1.151615D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.733870 -2.760417 4.966509 2 6 0 -2.287516 -2.760461 4.966508 3 6 0 -1.595324 -1.564097 4.966513 4 6 0 -2.316383 -0.354302 4.966646 5 6 0 -3.704813 -0.354259 4.966764 6 6 0 -4.425962 -1.564006 4.966756 7 1 0 -0.503296 -1.548462 4.966378 8 1 0 -1.769578 0.592640 4.966667 9 1 0 -4.251591 0.592696 4.966989 10 1 0 -5.517984 -1.548229 4.966942 11 16 0 -3.010858 -5.192597 4.966152 12 8 0 -3.011044 -6.034726 6.172484 13 8 0 -3.010937 -6.034324 3.759540 14 6 0 -1.725308 -4.155304 4.966367 15 1 0 -1.083754 -4.309056 4.068595 16 1 0 -1.083881 -4.309302 5.864188 17 6 0 -4.296130 -4.155272 4.966281 18 1 0 -4.937657 -4.309326 5.864037 19 1 0 -4.937600 -4.309074 4.068441 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.446353 0.000000 3 C 2.450420 1.382178 0.000000 4 C 2.792608 2.406333 1.408379 0.000000 5 C 2.406334 2.792586 2.431801 1.388430 0.000000 6 C 1.382169 2.450398 2.830638 2.431811 1.408383 7 H 3.450426 2.156938 1.092139 2.171014 3.416992 8 H 3.886056 3.392867 2.163765 1.093478 2.154472 9 H 3.392846 3.886032 3.421624 2.154491 1.093476 10 H 2.156957 3.450424 3.922693 3.416974 2.170980 11 S 2.537369 2.537421 3.894836 4.887882 4.887851 12 O 3.563418 3.563521 4.842019 5.848403 5.848314 13 O 3.563407 3.563466 4.841866 5.848261 5.848247 14 C 2.445410 1.503883 2.594465 3.846685 4.285602 15 H 3.198069 2.157184 2.933046 4.238627 4.828776 16 H 3.198017 2.157192 2.933179 4.238711 4.828770 17 C 1.503914 2.445409 3.742798 4.285648 3.846734 18 H 2.157262 3.198091 4.417355 4.828934 4.238816 19 H 2.157274 3.198074 4.417267 4.828849 4.238787 6 7 8 9 10 6 C 0.000000 7 H 3.922696 0.000000 8 H 3.421622 2.487527 0.000000 9 H 2.163740 4.316743 2.482012 0.000000 10 H 1.092137 5.014688 4.316696 2.487431 0.000000 11 S 3.894764 4.423526 5.916903 5.916842 4.423471 12 O 4.841808 5.279209 6.849613 6.849444 5.278895 13 O 4.841839 5.278984 6.849436 6.849419 5.279029 14 C 3.742773 2.879051 4.748150 5.378253 4.602307 15 H 4.417278 2.960375 5.030260 5.905038 5.300151 16 H 4.417186 2.960638 5.030383 5.904992 5.299985 17 C 2.594517 4.602287 5.378302 4.748177 2.879167 18 H 2.933210 5.300162 5.905190 5.030427 2.960610 19 H 2.933282 5.300030 5.905081 5.030442 2.960813 11 12 13 14 15 11 S 0.000000 12 O 1.471196 0.000000 13 O 1.471196 2.412944 0.000000 14 C 1.651852 2.576832 2.576817 0.000000 15 H 2.302170 3.334476 2.605014 1.114104 0.000000 16 H 2.302156 2.605013 3.334485 1.114104 1.795594 17 C 1.651655 2.576570 2.576583 2.570821 3.338989 18 H 2.301938 2.604608 3.334183 3.338970 4.251610 19 H 2.301919 3.334140 2.604599 3.338973 3.853847 16 17 18 19 16 H 0.000000 17 C 3.338938 0.000000 18 H 3.853777 1.114117 0.000000 19 H 4.251572 1.114117 1.795596 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 0.703060 -0.723163 -0.000135 2 6 0 0.703124 0.723190 -0.000134 3 6 0 1.899539 1.415293 -0.000139 4 6 0 3.109282 0.694144 -0.000272 5 6 0 3.109221 -0.694286 -0.000389 6 6 0 1.899420 -1.415344 -0.000382 7 1 0 1.915256 2.507320 -0.000003 8 1 0 4.056264 1.240878 -0.000293 9 1 0 4.056135 -1.241134 -0.000615 10 1 0 1.915115 -2.507368 -0.000568 11 16 0 -1.729065 0.000029 0.000222 12 8 0 -2.571194 -0.000094 -1.206110 13 8 0 -2.570792 0.000013 1.206834 14 6 0 -0.691677 1.285502 0.000007 15 1 0 -0.845381 1.927068 0.897779 16 1 0 -0.845627 1.926941 -0.897814 17 6 0 -0.691837 -1.285319 0.000093 18 1 0 -0.845938 -1.926836 -0.897663 19 1 0 -0.845686 -1.926779 0.897933 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6266398 0.6812607 0.6055284 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 342.5248341283 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: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\exercise 3\cheletropic\product\minimum PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000001 0.000000 -0.000014 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) = -0.800558353778E-01 A.U. after 15 cycles NFock= 14 Conv=0.88D-08 -V/T= 0.9977 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 0.015910834 -0.001780762 0.000006739 2 6 -0.015913814 -0.001765901 -0.000010536 3 6 0.003607203 -0.002133103 -0.000001180 4 6 0.001438137 0.002332053 -0.000001629 5 6 -0.001440153 0.002328050 0.000013968 6 6 -0.003612526 -0.002126834 -0.000005427 7 1 -0.001443577 -0.000083058 0.000003425 8 1 -0.000540526 -0.001485378 -0.000000710 9 1 0.000543412 -0.001482413 -0.000004681 10 1 0.001441508 -0.000088506 -0.000003748 11 16 0.000080248 -0.124729968 -0.000020710 12 8 0.000014477 0.014878783 0.001578196 13 8 0.000012994 0.014879054 -0.001573103 14 6 0.043757120 0.047904972 0.000009349 15 1 0.008010392 0.001330825 0.000220848 16 1 0.008011181 0.001332960 -0.000219440 17 6 -0.043836913 0.047996569 0.000008869 18 1 -0.008019651 0.001344832 -0.000217034 19 1 -0.008020347 0.001347825 0.000216804 ------------------------------------------------------------------- Cartesian Forces: Max 0.124729968 RMS 0.021058218 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.068239456 RMS 0.010138776 Search for a local minimum. Step number 3 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00373 0.00444 0.01120 0.01207 0.01479 Eigenvalues --- 0.01827 0.02338 0.02603 0.02652 0.02831 Eigenvalues --- 0.03147 0.03223 0.03514 0.03607 0.06085 Eigenvalues --- 0.06434 0.07155 0.08644 0.09034 0.09215 Eigenvalues --- 0.09370 0.10442 0.10480 0.10859 0.10947 Eigenvalues --- 0.13795 0.15070 0.15076 0.15669 0.20161 Eigenvalues --- 0.21348 0.21809 0.23749 0.25798 0.25915 Eigenvalues --- 0.27084 0.27322 0.27375 0.29099 0.29168 Eigenvalues --- 0.29247 0.34136 0.39123 0.41352 0.47281 Eigenvalues --- 0.51079 0.54423 0.56673 0.56781 0.70162 Eigenvalues --- 0.82165 RFO step: Lambda=-1.44763301D-02 EMin= 3.72998796D-03 Quartic linear search produced a step of 0.40316. Iteration 1 RMS(Cart)= 0.04003192 RMS(Int)= 0.00175666 Iteration 2 RMS(Cart)= 0.00182722 RMS(Int)= 0.00094384 Iteration 3 RMS(Cart)= 0.00000121 RMS(Int)= 0.00094384 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00094384 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.73321 -0.00189 -0.00016 -0.05809 -0.06033 2.67288 R2 2.61192 0.00055 0.00093 0.01410 0.01495 2.62687 R3 2.84199 0.00101 0.02334 -0.02593 -0.00338 2.83861 R4 2.61194 0.00055 0.00091 0.01410 0.01493 2.62687 R5 2.84193 0.00104 0.02341 -0.02593 -0.00330 2.83862 R6 2.66145 0.00006 0.00179 -0.00874 -0.00687 2.65458 R7 2.06384 -0.00144 -0.00344 -0.00553 -0.00897 2.05487 R8 2.62375 -0.00040 -0.00072 0.01347 0.01291 2.63667 R9 2.06637 -0.00156 -0.00344 -0.00527 -0.00871 2.05766 R10 2.66146 0.00006 0.00179 -0.00875 -0.00688 2.65458 R11 2.06637 -0.00156 -0.00344 -0.00526 -0.00870 2.05767 R12 2.06384 -0.00144 -0.00343 -0.00553 -0.00896 2.05488 R13 2.78016 -0.00722 -0.10097 0.05565 -0.04532 2.73484 R14 2.78016 -0.00722 -0.10097 0.05565 -0.04532 2.73483 R15 3.12155 0.06810 0.12433 0.04229 0.16808 3.28963 R16 3.12117 0.06824 0.12448 0.04228 0.16822 3.28940 R17 2.10535 0.00425 0.02240 -0.01826 0.00414 2.10949 R18 2.10535 0.00425 0.02240 -0.01825 0.00415 2.10950 R19 2.10538 0.00426 0.02241 -0.01828 0.00413 2.10950 R20 2.10538 0.00426 0.02241 -0.01828 0.00413 2.10951 A1 2.09527 -0.00085 -0.00155 0.00816 0.00704 2.10231 A2 1.95394 0.01428 0.02259 0.01780 0.03864 1.99258 A3 2.23398 -0.01343 -0.02104 -0.02596 -0.04569 2.18829 A4 2.09529 -0.00086 -0.00157 0.00814 0.00700 2.10229 A5 1.95397 0.01429 0.02259 0.01777 0.03862 1.99259 A6 2.23393 -0.01343 -0.02102 -0.02591 -0.04562 2.18831 A7 2.07959 0.00192 0.00319 -0.00561 -0.00277 2.07682 A8 2.10963 -0.00102 -0.00182 -0.00089 -0.00254 2.10710 A9 2.09397 -0.00090 -0.00137 0.00650 0.00530 2.09927 A10 2.10831 -0.00106 -0.00161 -0.00254 -0.00424 2.10408 A11 2.08044 0.00025 0.00042 0.00317 0.00364 2.08408 A12 2.09443 0.00082 0.00119 -0.00063 0.00060 2.09503 A13 2.10832 -0.00107 -0.00162 -0.00254 -0.00425 2.10407 A14 2.09447 0.00081 0.00119 -0.00066 0.00057 2.09503 A15 2.08039 0.00025 0.00044 0.00321 0.00369 2.08408 A16 2.07959 0.00192 0.00317 -0.00562 -0.00278 2.07681 A17 2.10968 -0.00103 -0.00182 -0.00093 -0.00258 2.10710 A18 2.09391 -0.00089 -0.00135 0.00655 0.00537 2.09927 A19 1.92304 0.00701 0.00329 0.15546 0.16048 2.08351 A20 1.93847 0.00194 0.00733 -0.03690 -0.03318 1.90528 A21 1.93836 0.00196 0.00738 -0.03683 -0.03308 1.90528 A22 1.93845 0.00194 0.00733 -0.03689 -0.03317 1.90528 A23 1.93837 0.00196 0.00737 -0.03684 -0.03309 1.90529 A24 1.78362 -0.01629 -0.03395 -0.02528 -0.05838 1.72524 A25 1.86658 -0.00613 -0.00561 -0.00514 -0.00943 1.85715 A26 1.92128 0.00071 -0.00186 0.00641 0.00409 1.92536 A27 1.92129 0.00071 -0.00186 0.00640 0.00407 1.92535 A28 1.94055 0.00500 0.00970 0.02089 0.03018 1.97073 A29 1.94053 0.00500 0.00970 0.02090 0.03018 1.97071 A30 1.87421 -0.00515 -0.00984 -0.04845 -0.05836 1.81585 A31 1.86667 -0.00615 -0.00562 -0.00515 -0.00946 1.85722 A32 1.92133 0.00071 -0.00188 0.00635 0.00400 1.92533 A33 1.92135 0.00071 -0.00188 0.00632 0.00398 1.92533 A34 1.94046 0.00502 0.00973 0.02096 0.03027 1.97073 A35 1.94044 0.00502 0.00973 0.02097 0.03029 1.97072 A36 1.87418 -0.00516 -0.00985 -0.04844 -0.05837 1.81581 D1 -0.00020 0.00000 0.00000 0.00011 0.00011 -0.00009 D2 3.14149 0.00000 0.00000 0.00005 0.00005 3.14154 D3 3.14143 0.00000 0.00000 0.00007 0.00007 3.14151 D4 -0.00006 0.00000 0.00000 0.00002 0.00002 -0.00005 D5 0.00020 0.00000 0.00000 -0.00012 -0.00012 0.00008 D6 -3.14140 0.00000 0.00000 -0.00011 -0.00011 -3.14151 D7 -3.14145 0.00000 0.00000 -0.00007 -0.00008 -3.14152 D8 0.00014 0.00000 0.00000 -0.00007 -0.00007 0.00007 D9 0.00003 0.00000 0.00000 -0.00001 -0.00001 0.00001 D10 2.11023 0.00273 0.00727 0.02585 0.03320 2.14343 D11 -2.11016 -0.00273 -0.00728 -0.02588 -0.03323 -2.14339 D12 -3.14152 0.00000 0.00000 -0.00005 -0.00005 -3.14157 D13 -1.03131 0.00273 0.00727 0.02581 0.03316 -0.99816 D14 1.03148 -0.00274 -0.00728 -0.02592 -0.03327 0.99821 D15 0.00010 0.00000 0.00000 -0.00005 -0.00005 0.00006 D16 -3.14145 0.00000 0.00000 -0.00007 -0.00008 -3.14153 D17 3.14158 0.00000 0.00000 0.00002 0.00002 -3.14158 D18 0.00003 0.00000 0.00000 -0.00001 -0.00001 0.00002 D19 0.00007 0.00000 0.00000 -0.00001 -0.00001 0.00006 D20 2.11029 0.00273 0.00726 0.02581 0.03315 2.14344 D21 -2.11014 -0.00273 -0.00726 -0.02584 -0.03317 -2.14331 D22 -3.14142 0.00000 0.00000 -0.00008 -0.00008 -3.14149 D23 -1.03119 0.00273 0.00725 0.02575 0.03308 -0.99811 D24 1.03156 -0.00273 -0.00726 -0.02590 -0.03324 0.99833 D25 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D26 3.14157 0.00000 0.00000 0.00002 0.00002 3.14159 D27 3.14155 0.00000 0.00000 0.00003 0.00003 3.14158 D28 -0.00006 0.00000 0.00000 0.00004 0.00004 -0.00001 D29 0.00000 0.00000 0.00000 -0.00001 -0.00002 -0.00001 D30 3.14146 0.00000 0.00000 0.00008 0.00008 3.14154 D31 -3.14158 0.00000 0.00000 -0.00003 -0.00003 3.14158 D32 -0.00012 0.00000 0.00000 0.00007 0.00007 -0.00005 D33 -0.00010 0.00000 0.00000 0.00007 0.00008 -0.00002 D34 3.14149 0.00000 0.00000 0.00006 0.00007 3.14156 D35 -3.14156 0.00000 0.00000 -0.00002 -0.00002 -3.14158 D36 0.00003 0.00000 0.00000 -0.00003 -0.00003 0.00000 D37 -2.06831 0.00588 0.00703 0.07373 0.07958 -1.98873 D38 2.11694 0.00596 0.00713 0.05705 0.06291 2.17985 D39 0.02962 0.00580 0.00694 0.09038 0.09623 0.12584 D40 2.06822 -0.00588 -0.00703 -0.07372 -0.07957 1.98866 D41 -0.02970 -0.00580 -0.00694 -0.09039 -0.09624 -0.12594 D42 -2.11703 -0.00596 -0.00713 -0.05706 -0.06292 -2.17995 D43 -0.00005 0.00000 0.00000 0.00001 0.00001 -0.00004 D44 -2.09798 0.00008 0.00009 -0.01667 -0.01666 -2.11464 D45 2.09788 -0.00008 -0.00009 0.01666 0.01665 2.11453 D46 2.06836 -0.00589 -0.00706 -0.07376 -0.07964 1.98871 D47 -0.02965 -0.00581 -0.00696 -0.09039 -0.09625 -0.12590 D48 -2.11682 -0.00598 -0.00717 -0.05715 -0.06306 -2.17988 D49 -2.06831 0.00589 0.00706 0.07376 0.07964 -1.98867 D50 2.11687 0.00598 0.00716 0.05713 0.06303 2.17990 D51 0.02970 0.00581 0.00695 0.09037 0.09622 0.12592 D52 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D53 -2.09799 0.00009 0.00010 -0.01662 -0.01660 -2.11459 D54 2.09803 -0.00009 -0.00011 0.01661 0.01659 2.11461 Item Value Threshold Converged? Maximum Force 0.068239 0.000450 NO RMS Force 0.010139 0.000300 NO Maximum Displacement 0.160547 0.001800 NO RMS Displacement 0.039266 0.001200 NO Predicted change in Energy=-1.683352D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.717898 -2.774791 4.966505 2 6 0 -2.303471 -2.774842 4.966476 3 6 0 -1.598912 -1.576545 4.966534 4 6 0 -2.312989 -0.366833 4.966690 5 6 0 -3.708252 -0.366789 4.966781 6 6 0 -4.422400 -1.576459 4.966703 7 1 0 -0.511531 -1.571352 4.966451 8 1 0 -1.767923 0.575790 4.966740 9 1 0 -4.253260 0.575869 4.966946 10 1 0 -5.509781 -1.571208 4.966803 11 16 0 -3.010849 -5.277554 4.966144 12 8 0 -3.010903 -6.008161 6.215399 13 8 0 -3.010889 -6.007775 3.716665 14 6 0 -1.688550 -4.145346 4.966325 15 1 0 -1.012375 -4.266644 4.086445 16 1 0 -1.012448 -4.266860 5.846235 17 6 0 -4.332903 -4.145246 4.966317 18 1 0 -5.009074 -4.266692 5.846187 19 1 0 -5.009077 -4.266441 4.086412 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.414426 0.000000 3 C 2.434316 1.390079 0.000000 4 C 2.787836 2.408027 1.404745 0.000000 5 C 2.408021 2.787854 2.431631 1.395264 0.000000 6 C 1.390080 2.434334 2.823488 2.431627 1.404745 7 H 3.424770 2.158573 1.087393 2.167052 3.416138 8 H 3.876699 3.393162 2.158960 1.088869 2.157158 9 H 3.393160 3.876717 3.417375 2.157160 1.088869 10 H 2.158578 3.424786 3.910874 3.416138 2.167056 11 S 2.600720 2.600760 3.961192 4.960059 4.960039 12 O 3.537550 3.537601 4.815870 5.819874 5.819830 13 O 3.537534 3.537559 4.815772 5.819781 5.819779 14 C 2.448811 1.502135 2.570365 3.829763 4.284471 15 H 3.212473 2.160291 2.890539 4.204159 4.821993 16 H 3.212422 2.160286 2.890608 4.204190 4.821966 17 C 1.502125 2.448796 3.751392 4.284444 3.829743 18 H 2.160266 3.212444 4.431692 4.821959 4.204134 19 H 2.160261 3.212426 4.431635 4.821900 4.204103 6 7 8 9 10 6 C 0.000000 7 H 3.910872 0.000000 8 H 3.417371 2.487718 0.000000 9 H 2.158963 4.314058 2.485337 0.000000 10 H 1.087394 4.998250 4.314059 2.487727 0.000000 11 S 3.961135 4.470181 5.983854 5.983824 4.470086 12 O 4.815761 5.243282 6.815612 6.815536 5.243085 13 O 4.815757 5.243148 6.815495 6.815501 5.243132 14 C 3.751415 2.830339 4.721804 5.372858 4.607385 15 H 4.431729 2.879211 4.979452 5.893093 5.316678 16 H 4.431660 2.879358 4.979510 5.893050 5.316573 17 C 2.570346 4.607365 5.372830 4.721787 2.830320 18 H 2.890508 5.316643 5.893057 4.979430 2.879177 19 H 2.890520 5.316568 5.892984 4.979414 2.879248 11 12 13 14 15 11 S 0.000000 12 O 1.447213 0.000000 13 O 1.447211 2.498734 0.000000 14 C 1.740795 2.603628 2.603627 0.000000 15 H 2.406181 3.399918 2.676253 1.116296 0.000000 16 H 2.406173 2.676234 3.399944 1.116298 1.759791 17 C 1.740675 2.603525 2.603529 2.644353 3.437269 18 H 2.406081 2.676139 3.399850 3.437261 4.366955 19 H 2.406075 3.399835 2.676138 3.437268 3.996702 16 17 18 19 16 H 0.000000 17 C 3.437218 0.000000 18 H 3.996626 1.116302 0.000000 19 H 4.366924 1.116302 1.759775 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 0.702297 -0.707189 -0.000129 2 6 0 0.702320 0.707238 -0.000101 3 6 0 1.900654 1.411735 -0.000159 4 6 0 3.110328 0.697595 -0.000315 5 6 0 3.110300 -0.697669 -0.000405 6 6 0 1.900593 -1.411753 -0.000328 7 1 0 1.905903 2.499115 -0.000076 8 1 0 4.052980 1.242611 -0.000364 9 1 0 4.052929 -1.242726 -0.000571 10 1 0 1.905786 -2.499135 -0.000428 11 16 0 -1.800429 -0.000009 0.000231 12 8 0 -2.531036 -0.000025 -1.249024 13 8 0 -2.530650 -0.000011 1.249711 14 6 0 -0.668152 1.322230 0.000050 15 1 0 -0.789415 1.998412 0.879930 16 1 0 -0.789631 1.998339 -0.879860 17 6 0 -0.668190 -1.322123 0.000059 18 1 0 -0.789672 -1.998287 -0.879812 19 1 0 -0.789420 -1.998290 0.879963 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5482130 0.6778853 0.6032643 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 341.5416988329 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: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\exercise 3\cheletropic\product\minimum PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000004 0.000000 -0.000007 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) = -0.999194885625E-01 A.U. after 17 cycles NFock= 16 Conv=0.56D-08 -V/T= 0.9971 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 -0.004244001 -0.007192417 0.000001851 2 6 0.004248156 -0.007200202 -0.000005606 3 6 -0.000181682 0.001588940 0.000000749 4 6 0.000453361 -0.000889031 -0.000000894 5 6 -0.000453610 -0.000889563 0.000003697 6 6 0.000183580 0.001589495 -0.000001000 7 1 0.000354532 0.000034161 0.000001160 8 1 0.000088688 0.000273637 0.000000031 9 1 -0.000088494 0.000273221 -0.000001248 10 1 -0.000353279 0.000034262 -0.000001483 11 16 0.000039538 -0.015142935 -0.000001613 12 8 0.000002036 -0.003109628 0.001369190 13 8 0.000001646 -0.003109605 -0.001370752 14 6 0.016778995 0.017652999 0.000003414 15 1 -0.000647262 -0.000398727 0.001835640 16 1 -0.000646794 -0.000397794 -0.001836380 17 6 -0.016822105 0.017679498 0.000003254 18 1 0.000643543 -0.000398133 -0.001832726 19 1 0.000643153 -0.000398176 0.001832714 ------------------------------------------------------------------- Cartesian Forces: Max 0.017679498 RMS 0.005304805 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017408818 RMS 0.002741539 Search for a local minimum. Step number 4 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -1.99D-02 DEPred=-1.68D-02 R= 1.18D+00 TightC=F SS= 1.41D+00 RLast= 4.53D-01 DXNew= 8.4853D-01 1.3591D+00 Trust test= 1.18D+00 RLast= 4.53D-01 DXMaxT set to 8.49D-01 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00373 0.00444 0.01120 0.01207 0.01476 Eigenvalues --- 0.01820 0.02337 0.02595 0.02652 0.02828 Eigenvalues --- 0.03146 0.03216 0.03514 0.03597 0.06062 Eigenvalues --- 0.07152 0.07511 0.08633 0.09000 0.09235 Eigenvalues --- 0.09348 0.10347 0.10480 0.10859 0.10947 Eigenvalues --- 0.13771 0.15068 0.15118 0.15561 0.19829 Eigenvalues --- 0.21339 0.21774 0.23333 0.25806 0.25914 Eigenvalues --- 0.26210 0.27085 0.27375 0.29099 0.29167 Eigenvalues --- 0.29247 0.33169 0.35292 0.41012 0.41317 Eigenvalues --- 0.51077 0.53689 0.56029 0.56672 0.70082 Eigenvalues --- 0.82143 RFO step: Lambda=-1.64390012D-03 EMin= 3.72616888D-03 Quartic linear search produced a step of 0.19051. Iteration 1 RMS(Cart)= 0.01213095 RMS(Int)= 0.00016290 Iteration 2 RMS(Cart)= 0.00010424 RMS(Int)= 0.00014658 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00014658 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67288 0.00670 -0.01149 0.02071 0.00903 2.68190 R2 2.62687 0.00122 0.00285 0.00145 0.00430 2.63117 R3 2.83861 -0.00492 -0.00064 -0.01347 -0.01419 2.82441 R4 2.62687 0.00122 0.00284 0.00146 0.00430 2.63117 R5 2.83862 -0.00492 -0.00063 -0.01350 -0.01420 2.82442 R6 2.65458 -0.00079 -0.00131 -0.00197 -0.00327 2.65131 R7 2.05487 0.00035 -0.00171 0.00275 0.00105 2.05592 R8 2.63667 0.00003 0.00246 -0.00147 0.00099 2.63766 R9 2.05766 0.00028 -0.00166 0.00215 0.00049 2.05815 R10 2.65458 -0.00079 -0.00131 -0.00197 -0.00328 2.65131 R11 2.05767 0.00028 -0.00166 0.00215 0.00049 2.05815 R12 2.05488 0.00035 -0.00171 0.00275 0.00104 2.05592 R13 2.73484 0.00275 -0.00863 0.00917 0.00054 2.73538 R14 2.73483 0.00275 -0.00863 0.00918 0.00055 2.73538 R15 3.28963 0.01735 0.03202 0.02359 0.05574 3.34537 R16 3.28940 0.01741 0.03205 0.02364 0.05583 3.34522 R17 2.10949 -0.00180 0.00079 -0.00794 -0.00715 2.10234 R18 2.10950 -0.00180 0.00079 -0.00795 -0.00716 2.10234 R19 2.10950 -0.00179 0.00079 -0.00794 -0.00715 2.10235 R20 2.10951 -0.00179 0.00079 -0.00794 -0.00715 2.10235 A1 2.10231 -0.00133 0.00134 -0.00540 -0.00402 2.09829 A2 1.99258 0.00397 0.00736 0.00865 0.01589 2.00847 A3 2.18829 -0.00263 -0.00870 -0.00325 -0.01187 2.17642 A4 2.10229 -0.00133 0.00133 -0.00536 -0.00399 2.09829 A5 1.99259 0.00397 0.00736 0.00863 0.01587 2.00846 A6 2.18831 -0.00264 -0.00869 -0.00327 -0.01188 2.17643 A7 2.07682 0.00075 -0.00053 0.00509 0.00454 2.08136 A8 2.10710 -0.00034 -0.00048 -0.00342 -0.00389 2.10321 A9 2.09927 -0.00041 0.00101 -0.00167 -0.00065 2.09862 A10 2.10408 0.00058 -0.00081 0.00028 -0.00054 2.10353 A11 2.08408 -0.00023 0.00069 0.00085 0.00155 2.08562 A12 2.09503 -0.00035 0.00011 -0.00112 -0.00100 2.09403 A13 2.10407 0.00058 -0.00081 0.00029 -0.00054 2.10353 A14 2.09503 -0.00035 0.00011 -0.00112 -0.00101 2.09403 A15 2.08408 -0.00023 0.00070 0.00084 0.00155 2.08563 A16 2.07681 0.00075 -0.00053 0.00510 0.00455 2.08136 A17 2.10710 -0.00034 -0.00049 -0.00342 -0.00390 2.10320 A18 2.09927 -0.00041 0.00102 -0.00169 -0.00065 2.09862 A19 2.08351 -0.00178 0.03057 -0.03632 -0.00540 2.07812 A20 1.90528 0.00083 -0.00632 0.00904 0.00214 1.90742 A21 1.90528 0.00083 -0.00630 0.00904 0.00215 1.90744 A22 1.90528 0.00083 -0.00632 0.00904 0.00214 1.90742 A23 1.90529 0.00083 -0.00630 0.00903 0.00215 1.90744 A24 1.72524 -0.00148 -0.01112 0.00867 -0.00266 1.72258 A25 1.85715 -0.00322 -0.00180 -0.01296 -0.01453 1.84262 A26 1.92536 0.00144 0.00078 0.01698 0.01764 1.94300 A27 1.92535 0.00144 0.00077 0.01699 0.01765 1.94300 A28 1.97073 0.00071 0.00575 -0.00648 -0.00073 1.96999 A29 1.97071 0.00071 0.00575 -0.00647 -0.00072 1.96999 A30 1.81585 -0.00084 -0.01112 -0.00610 -0.01736 1.79849 A31 1.85722 -0.00323 -0.00180 -0.01299 -0.01457 1.84265 A32 1.92533 0.00144 0.00076 0.01700 0.01764 1.94298 A33 1.92533 0.00144 0.00076 0.01701 0.01765 1.94298 A34 1.97073 0.00072 0.00577 -0.00648 -0.00072 1.97002 A35 1.97072 0.00072 0.00577 -0.00648 -0.00071 1.97002 A36 1.81581 -0.00084 -0.01112 -0.00610 -0.01736 1.79845 D1 -0.00009 0.00000 0.00002 0.00011 0.00013 0.00004 D2 3.14154 0.00000 0.00001 0.00008 0.00009 -3.14156 D3 3.14151 0.00000 0.00001 0.00010 0.00012 -3.14156 D4 -0.00005 0.00000 0.00000 0.00007 0.00008 0.00003 D5 0.00008 0.00000 -0.00002 -0.00009 -0.00011 -0.00004 D6 -3.14151 0.00000 -0.00002 -0.00009 -0.00011 3.14156 D7 -3.14152 0.00000 -0.00001 -0.00008 -0.00010 3.14156 D8 0.00007 0.00000 -0.00001 -0.00008 -0.00009 -0.00002 D9 0.00001 0.00000 0.00000 -0.00005 -0.00005 -0.00004 D10 2.14343 -0.00032 0.00632 -0.00612 0.00014 2.14357 D11 -2.14339 0.00032 -0.00633 0.00601 -0.00026 -2.14365 D12 -3.14157 0.00000 -0.00001 -0.00006 -0.00007 3.14155 D13 -0.99816 -0.00032 0.00632 -0.00613 0.00012 -0.99804 D14 0.99821 0.00032 -0.00634 0.00600 -0.00027 0.99794 D15 0.00006 0.00000 -0.00001 -0.00007 -0.00008 -0.00002 D16 -3.14153 0.00000 -0.00001 -0.00007 -0.00008 3.14158 D17 -3.14158 0.00000 0.00000 -0.00003 -0.00003 3.14158 D18 0.00002 0.00000 0.00000 -0.00003 -0.00003 -0.00001 D19 0.00006 0.00000 0.00000 -0.00006 -0.00006 0.00000 D20 2.14344 -0.00032 0.00632 -0.00612 0.00013 2.14357 D21 -2.14331 0.00032 -0.00632 0.00599 -0.00027 -2.14357 D22 -3.14149 0.00000 -0.00001 -0.00009 -0.00011 3.14158 D23 -0.99811 -0.00032 0.00630 -0.00616 0.00008 -0.99803 D24 0.99833 0.00031 -0.00633 0.00595 -0.00031 0.99802 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 3.14159 0.00000 0.00000 0.00000 0.00001 -3.14159 D27 3.14158 0.00000 0.00001 0.00000 0.00001 3.14159 D28 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 D29 -0.00001 0.00000 0.00000 0.00002 0.00002 0.00000 D30 3.14154 0.00000 0.00002 0.00005 0.00006 -3.14158 D31 3.14158 0.00000 -0.00001 0.00002 0.00001 3.14159 D32 -0.00005 0.00000 0.00001 0.00005 0.00006 0.00001 D33 -0.00002 0.00000 0.00001 0.00002 0.00004 0.00002 D34 3.14156 0.00000 0.00001 0.00002 0.00004 -3.14159 D35 -3.14158 0.00000 0.00000 0.00000 -0.00001 -3.14159 D36 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 D37 -1.98873 -0.00053 0.01516 -0.01681 -0.00186 -1.99059 D38 2.17985 -0.00057 0.01199 -0.02527 -0.01351 2.16635 D39 0.12584 -0.00048 0.01833 -0.00833 0.00981 0.13565 D40 1.98866 0.00053 -0.01516 0.01686 0.00190 1.99056 D41 -0.12594 0.00048 -0.01833 0.00840 -0.00975 -0.13569 D42 -2.17995 0.00057 -0.01199 0.02534 0.01357 -2.16638 D43 -0.00004 0.00000 0.00000 0.00002 0.00003 -0.00002 D44 -2.11464 -0.00005 -0.00317 -0.00844 -0.01163 -2.12626 D45 2.11453 0.00005 0.00317 0.00851 0.01169 2.12623 D46 1.98871 0.00052 -0.01517 0.01685 0.00188 1.99060 D47 -0.12590 0.00048 -0.01834 0.00839 -0.00976 -0.13566 D48 -2.17988 0.00057 -0.01201 0.02533 0.01354 -2.16634 D49 -1.98867 -0.00052 0.01517 -0.01682 -0.00186 -1.99053 D50 2.17990 -0.00057 0.01201 -0.02529 -0.01350 2.16640 D51 0.12592 -0.00048 0.01833 -0.00834 0.00980 0.13572 D52 0.00002 0.00000 0.00000 0.00001 0.00001 0.00003 D53 -2.11459 -0.00004 -0.00316 -0.00845 -0.01163 -2.12622 D54 2.11461 0.00004 0.00316 0.00849 0.01167 2.12628 Item Value Threshold Converged? Maximum Force 0.017409 0.000450 NO RMS Force 0.002742 0.000300 NO Maximum Displacement 0.047254 0.001800 NO RMS Displacement 0.012129 0.001200 NO Predicted change in Energy=-1.308598D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.720293 -2.779434 4.966491 2 6 0 -2.301091 -2.779480 4.966456 3 6 0 -1.600182 -1.576410 4.966600 4 6 0 -2.312721 -0.367803 4.966753 5 6 0 -3.708510 -0.367758 4.966761 6 6 0 -4.421126 -1.576319 4.966620 7 1 0 -0.512249 -1.571098 4.966590 8 1 0 -1.768473 0.575591 4.966862 9 1 0 -4.252695 0.575673 4.966865 10 1 0 -5.509059 -1.570941 4.966621 11 16 0 -3.010835 -5.286443 4.966154 12 8 0 -3.010815 -6.020548 6.213688 13 8 0 -3.010909 -6.020196 3.718411 14 6 0 -1.667678 -4.133243 4.966264 15 1 0 -0.987516 -4.261563 4.095293 16 1 0 -0.987468 -4.261786 5.837166 17 6 0 -4.353807 -4.133146 4.966370 18 1 0 -5.033976 -4.261589 5.837326 19 1 0 -5.034083 -4.261384 4.095468 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419202 0.000000 3 C 2.437650 1.392354 0.000000 4 C 2.792351 2.411705 1.403012 0.000000 5 C 2.411705 2.792352 2.430203 1.395789 0.000000 6 C 1.392355 2.437652 2.820944 2.430202 1.403011 7 H 3.428064 2.158736 1.087946 2.165553 3.415276 8 H 3.881468 3.397084 2.158571 1.089127 2.157233 9 H 3.397086 3.881470 3.415740 2.157231 1.089128 10 H 2.158736 3.428065 3.908881 3.415277 2.165555 11 S 2.605460 2.605494 3.969167 4.967935 4.967918 12 O 3.544528 3.544548 4.826539 5.830584 5.830579 13 O 3.544498 3.544531 4.826527 5.830555 5.830530 14 C 2.458867 1.494619 2.557724 3.820290 4.282975 15 H 3.228585 2.163556 2.888699 4.204400 4.829594 16 H 3.228587 2.163555 2.888693 4.204404 4.829610 17 C 1.494615 2.458872 3.757572 4.282970 3.820282 18 H 2.163539 3.228579 4.445143 4.829565 4.204363 19 H 2.163538 3.228607 4.445180 4.829588 4.204357 6 7 8 9 10 6 C 0.000000 7 H 3.908880 0.000000 8 H 3.415741 2.487242 0.000000 9 H 2.158573 4.312721 2.484222 0.000000 10 H 1.087946 4.996810 4.312724 2.487248 0.000000 11 S 3.969124 4.477356 5.992237 5.992213 4.477285 12 O 4.826524 5.253160 6.826935 6.826930 5.253133 13 O 4.826467 5.253163 6.826909 6.826870 5.253061 14 C 3.757571 2.810623 4.709912 5.371797 4.617532 15 H 4.445158 2.867688 4.976704 5.900837 5.333199 16 H 4.445177 2.867670 4.976706 5.900859 5.333225 17 C 2.557713 4.617537 5.371792 4.709904 2.810605 18 H 2.888666 5.333192 5.900808 4.976666 2.867650 19 H 2.888632 5.333242 5.900835 4.976647 2.867576 11 12 13 14 15 11 S 0.000000 12 O 1.447499 0.000000 13 O 1.447500 2.495277 0.000000 14 C 1.770293 2.630970 2.630969 0.000000 15 H 2.429526 3.416924 2.707204 1.112510 0.000000 16 H 2.429526 2.707203 3.416935 1.112511 1.741873 17 C 1.770217 2.630916 2.630919 2.686128 3.479537 18 H 2.429479 2.707170 3.416913 3.479538 4.405510 19 H 2.429481 3.416890 2.707181 3.479567 4.046568 16 17 18 19 16 H 0.000000 17 C 3.479522 0.000000 18 H 4.046509 1.112516 0.000000 19 H 4.405520 1.112516 1.741858 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 0.700392 -0.709586 -0.000112 2 6 0 0.700414 0.709616 -0.000077 3 6 0 1.903517 1.410468 -0.000221 4 6 0 3.112090 0.697872 -0.000374 5 6 0 3.112069 -0.697917 -0.000382 6 6 0 1.903475 -1.410476 -0.000241 7 1 0 1.908880 2.498401 -0.000211 8 1 0 4.055509 1.242076 -0.000483 9 1 0 4.055474 -1.242146 -0.000486 10 1 0 1.908801 -2.498409 -0.000242 11 16 0 -1.806583 -0.000009 0.000225 12 8 0 -2.540688 0.000045 -1.247310 13 8 0 -2.540336 -0.000050 1.247968 14 6 0 -0.653319 1.343093 0.000115 15 1 0 -0.781607 2.023261 0.871086 16 1 0 -0.781830 2.023309 -0.870787 17 6 0 -0.653349 -1.343036 0.000008 18 1 0 -0.781825 -2.023199 -0.870947 19 1 0 -0.781619 -2.023306 0.870911 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5286691 0.6760002 0.6003873 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 340.9873509410 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: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\exercise 3\cheletropic\product\minimum PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000002 0.000001 -0.000001 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) = -0.101495643650 A.U. after 14 cycles NFock= 13 Conv=0.44D-08 -V/T= 0.9971 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 -0.000405486 -0.002853848 -0.000001361 2 6 0.000407886 -0.002862455 0.000000544 3 6 -0.000378440 0.000135362 -0.000000590 4 6 -0.000115200 -0.000195786 0.000000040 5 6 0.000115469 -0.000195240 -0.000001435 6 6 0.000378642 0.000134730 0.000001789 7 1 0.000158683 0.000043851 -0.000000141 8 1 0.000071965 0.000138300 0.000000205 9 1 -0.000072235 0.000137997 0.000000350 10 1 -0.000158406 0.000044365 0.000000203 11 16 0.000023414 -0.002967651 -0.000001965 12 8 0.000000134 -0.000430876 -0.000552738 13 8 -0.000000023 -0.000430296 0.000554137 14 6 0.004886245 0.005077487 0.000001626 15 1 -0.001322562 -0.000216630 0.000219185 16 1 -0.001322605 -0.000216783 -0.000219499 17 6 -0.004911880 0.005093059 -0.000000419 18 1 0.001322086 -0.000217577 -0.000218008 19 1 0.001322315 -0.000218010 0.000218077 ------------------------------------------------------------------- Cartesian Forces: Max 0.005093059 RMS 0.001533747 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002954997 RMS 0.000624811 Search for a local minimum. Step number 5 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 3 4 5 DE= -1.58D-03 DEPred=-1.31D-03 R= 1.20D+00 TightC=F SS= 1.41D+00 RLast= 1.09D-01 DXNew= 1.4270D+00 3.2692D-01 Trust test= 1.20D+00 RLast= 1.09D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00373 0.00443 0.01120 0.01207 0.01476 Eigenvalues --- 0.01818 0.02337 0.02595 0.02652 0.02828 Eigenvalues --- 0.03146 0.03215 0.03514 0.03741 0.06059 Eigenvalues --- 0.07150 0.07521 0.08561 0.08640 0.09160 Eigenvalues --- 0.09347 0.10345 0.10480 0.10858 0.10947 Eigenvalues --- 0.13771 0.15067 0.15130 0.15559 0.18927 Eigenvalues --- 0.21339 0.21768 0.22192 0.25017 0.25822 Eigenvalues --- 0.25914 0.27087 0.27375 0.29099 0.29167 Eigenvalues --- 0.29247 0.32357 0.34094 0.40342 0.41300 Eigenvalues --- 0.51077 0.54058 0.56318 0.56671 0.70212 Eigenvalues --- 0.82148 RFO step: Lambda=-1.33617320D-04 EMin= 3.72543082D-03 Quartic linear search produced a step of 0.24783. Iteration 1 RMS(Cart)= 0.00267200 RMS(Int)= 0.00002576 Iteration 2 RMS(Cart)= 0.00001732 RMS(Int)= 0.00002033 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002033 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68190 0.00048 0.00224 -0.00275 -0.00049 2.68141 R2 2.63117 0.00013 0.00107 0.00056 0.00163 2.63280 R3 2.82441 -0.00247 -0.00352 -0.00386 -0.00737 2.81704 R4 2.63117 0.00013 0.00107 0.00056 0.00163 2.63280 R5 2.82442 -0.00247 -0.00352 -0.00387 -0.00738 2.81704 R6 2.65131 -0.00019 -0.00081 -0.00050 -0.00131 2.64999 R7 2.05592 0.00016 0.00026 0.00058 0.00084 2.05676 R8 2.63766 -0.00032 0.00025 -0.00010 0.00014 2.63780 R9 2.05815 0.00016 0.00012 0.00039 0.00051 2.05866 R10 2.65131 -0.00019 -0.00081 -0.00050 -0.00131 2.64999 R11 2.05815 0.00016 0.00012 0.00039 0.00051 2.05866 R12 2.05592 0.00016 0.00026 0.00058 0.00084 2.05676 R13 2.73538 -0.00026 0.00013 -0.00477 -0.00463 2.73074 R14 2.73538 -0.00026 0.00014 -0.00478 -0.00465 2.73073 R15 3.34537 0.00293 0.01382 0.00312 0.01692 3.36229 R16 3.34522 0.00295 0.01384 0.00315 0.01698 3.36220 R17 2.10234 -0.00096 -0.00177 -0.00225 -0.00402 2.09832 R18 2.10234 -0.00096 -0.00177 -0.00225 -0.00403 2.09831 R19 2.10235 -0.00095 -0.00177 -0.00225 -0.00403 2.09832 R20 2.10235 -0.00095 -0.00177 -0.00226 -0.00403 2.09832 A1 2.09829 -0.00028 -0.00100 -0.00044 -0.00144 2.09685 A2 2.00847 0.00093 0.00394 0.00162 0.00558 2.01405 A3 2.17642 -0.00065 -0.00294 -0.00118 -0.00414 2.17228 A4 2.09829 -0.00028 -0.00099 -0.00044 -0.00144 2.09685 A5 2.00846 0.00093 0.00393 0.00163 0.00558 2.01404 A6 2.17643 -0.00065 -0.00294 -0.00118 -0.00415 2.17229 A7 2.08136 0.00030 0.00113 0.00123 0.00236 2.08372 A8 2.10321 -0.00011 -0.00096 -0.00060 -0.00157 2.10163 A9 2.09862 -0.00020 -0.00016 -0.00063 -0.00079 2.09783 A10 2.10353 -0.00003 -0.00013 -0.00079 -0.00092 2.10261 A11 2.08562 0.00002 0.00038 0.00038 0.00077 2.08639 A12 2.09403 0.00001 -0.00025 0.00040 0.00016 2.09419 A13 2.10353 -0.00003 -0.00013 -0.00079 -0.00092 2.10261 A14 2.09403 0.00001 -0.00025 0.00041 0.00016 2.09419 A15 2.08563 0.00002 0.00038 0.00038 0.00076 2.08639 A16 2.08136 0.00030 0.00113 0.00123 0.00236 2.08372 A17 2.10320 -0.00011 -0.00097 -0.00060 -0.00157 2.10164 A18 2.09862 -0.00020 -0.00016 -0.00063 -0.00080 2.09783 A19 2.07812 -0.00060 -0.00134 -0.00227 -0.00362 2.07450 A20 1.90742 0.00030 0.00053 0.00091 0.00145 1.90887 A21 1.90744 0.00030 0.00053 0.00090 0.00145 1.90888 A22 1.90742 0.00030 0.00053 0.00091 0.00145 1.90887 A23 1.90744 0.00030 0.00053 0.00091 0.00145 1.90889 A24 1.72258 -0.00061 -0.00066 -0.00114 -0.00183 1.72075 A25 1.84262 -0.00062 -0.00360 -0.00105 -0.00466 1.83796 A26 1.94300 0.00039 0.00437 -0.00023 0.00409 1.94709 A27 1.94300 0.00039 0.00437 -0.00022 0.00410 1.94710 A28 1.96999 -0.00030 -0.00018 -0.00751 -0.00767 1.96232 A29 1.96999 -0.00030 -0.00018 -0.00751 -0.00767 1.96233 A30 1.79849 0.00050 -0.00430 0.01642 0.01205 1.81053 A31 1.84265 -0.00063 -0.00361 -0.00106 -0.00468 1.83797 A32 1.94298 0.00039 0.00437 -0.00022 0.00410 1.94707 A33 1.94298 0.00039 0.00437 -0.00021 0.00411 1.94708 A34 1.97002 -0.00030 -0.00018 -0.00752 -0.00768 1.96234 A35 1.97002 -0.00030 -0.00017 -0.00752 -0.00767 1.96235 A36 1.79845 0.00049 -0.00430 0.01644 0.01206 1.81052 D1 0.00004 0.00000 0.00003 -0.00003 0.00000 0.00004 D2 -3.14156 0.00000 0.00002 -0.00002 0.00000 -3.14156 D3 -3.14156 0.00000 0.00003 -0.00002 0.00001 -3.14155 D4 0.00003 0.00000 0.00002 -0.00001 0.00001 0.00004 D5 -0.00004 0.00000 -0.00003 0.00004 0.00001 -0.00003 D6 3.14156 0.00000 -0.00003 0.00002 0.00000 3.14156 D7 3.14156 0.00000 -0.00002 0.00002 0.00000 3.14156 D8 -0.00002 0.00000 -0.00002 0.00001 -0.00001 -0.00003 D9 -0.00004 0.00000 -0.00001 0.00002 0.00000 -0.00004 D10 2.14357 -0.00054 0.00003 -0.00999 -0.01000 2.13357 D11 -2.14365 0.00054 -0.00006 0.01001 0.00999 -2.13366 D12 3.14155 0.00000 -0.00002 0.00003 0.00001 3.14156 D13 -0.99804 -0.00054 0.00003 -0.00997 -0.00999 -1.00802 D14 0.99794 0.00054 -0.00007 0.01002 0.01000 1.00794 D15 -0.00002 0.00000 -0.00002 0.00001 -0.00001 -0.00003 D16 3.14158 0.00000 -0.00002 0.00001 -0.00001 3.14157 D17 3.14158 0.00000 -0.00001 0.00000 0.00000 3.14157 D18 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00002 D19 0.00000 0.00000 -0.00002 0.00000 -0.00001 -0.00002 D20 2.14357 -0.00054 0.00003 -0.00999 -0.01000 2.13356 D21 -2.14357 0.00054 -0.00007 0.00998 0.00996 -2.13361 D22 3.14158 0.00000 -0.00003 0.00001 -0.00002 3.14157 D23 -0.99803 -0.00054 0.00002 -0.00998 -0.01000 -1.00804 D24 0.99802 0.00054 -0.00008 0.00999 0.00996 1.00797 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 -3.14159 0.00000 0.00000 -0.00001 0.00000 -3.14159 D27 3.14159 0.00000 0.00000 0.00000 0.00001 3.14159 D28 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D29 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 D30 -3.14158 0.00000 0.00002 -0.00001 0.00000 -3.14157 D31 3.14159 0.00000 0.00000 0.00001 0.00001 -3.14158 D32 0.00001 0.00000 0.00001 -0.00001 0.00001 0.00002 D33 0.00002 0.00000 0.00001 -0.00002 -0.00001 0.00000 D34 -3.14159 0.00000 0.00001 -0.00001 0.00000 -3.14159 D35 -3.14159 0.00000 0.00000 0.00000 -0.00001 3.14159 D36 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 D37 -1.99059 -0.00016 -0.00046 -0.00077 -0.00123 -1.99182 D38 2.16635 -0.00005 -0.00335 0.00465 0.00129 2.16764 D39 0.13565 -0.00027 0.00243 -0.00618 -0.00374 0.13192 D40 1.99056 0.00016 0.00047 0.00080 0.00127 1.99182 D41 -0.13569 0.00027 -0.00242 0.00622 0.00379 -0.13190 D42 -2.16638 0.00005 0.00336 -0.00461 -0.00124 -2.16762 D43 -0.00002 0.00000 0.00001 0.00001 0.00001 0.00000 D44 -2.12626 0.00011 -0.00288 0.00543 0.00254 -2.12373 D45 2.12623 -0.00011 0.00290 -0.00540 -0.00249 2.12374 D46 1.99060 0.00016 0.00047 0.00077 0.00123 1.99183 D47 -0.13566 0.00027 -0.00242 0.00619 0.00376 -0.13189 D48 -2.16634 0.00005 0.00336 -0.00464 -0.00128 -2.16762 D49 -1.99053 -0.00016 -0.00046 -0.00081 -0.00126 -1.99179 D50 2.16640 -0.00005 -0.00335 0.00462 0.00127 2.16767 D51 0.13572 -0.00027 0.00243 -0.00621 -0.00377 0.13195 D52 0.00003 0.00000 0.00000 -0.00001 -0.00001 0.00002 D53 -2.12622 0.00011 -0.00288 0.00541 0.00252 -2.12370 D54 2.12628 -0.00011 0.00289 -0.00542 -0.00252 2.12376 Item Value Threshold Converged? Maximum Force 0.002955 0.000450 NO RMS Force 0.000625 0.000300 NO Maximum Displacement 0.010870 0.001800 NO RMS Displacement 0.002672 0.001200 NO Predicted change in Energy=-1.275808D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.720168 -2.781495 4.966482 2 6 0 -2.301228 -2.781543 4.966451 3 6 0 -1.601614 -1.576722 4.966606 4 6 0 -2.312682 -0.368056 4.966761 5 6 0 -3.708544 -0.368007 4.966760 6 6 0 -4.419696 -1.576623 4.966617 7 1 0 -0.513236 -1.571555 4.966608 8 1 0 -1.768147 0.575486 4.966882 9 1 0 -4.253012 0.575573 4.966863 10 1 0 -5.508074 -1.571378 4.966612 11 16 0 -3.010825 -5.288497 4.966159 12 8 0 -3.010799 -6.023591 6.210264 13 8 0 -3.010896 -6.023278 3.721875 14 6 0 -1.661944 -4.128219 4.966255 15 1 0 -0.989243 -4.260437 4.092792 16 1 0 -0.989164 -4.260666 5.839621 17 6 0 -4.359559 -4.128123 4.966364 18 1 0 -5.032271 -4.260471 5.839805 19 1 0 -5.032383 -4.260276 4.092983 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.418941 0.000000 3 C 2.437160 1.393217 0.000000 4 C 2.793869 2.413514 1.402316 0.000000 5 C 2.413515 2.793867 2.429021 1.395862 0.000000 6 C 1.393217 2.437158 2.818082 2.429021 1.402316 7 H 3.427589 2.158931 1.088390 2.164813 3.414457 8 H 3.883259 3.399091 2.158641 1.089398 2.157619 9 H 3.399092 3.883257 3.415008 2.157618 1.089398 10 H 2.158932 3.427588 3.906463 3.414457 2.164812 11 S 2.605423 2.605446 3.970284 4.969723 4.969712 12 O 3.544205 3.544212 4.827746 5.832559 5.832562 13 O 3.544188 3.544213 4.827762 5.832562 5.832541 14 C 2.459665 1.490711 2.552211 3.816057 4.281094 15 H 3.226230 2.161414 2.888057 4.203087 4.827983 16 H 3.226252 2.161421 2.888045 4.203093 4.828012 17 C 1.490714 2.459676 3.757114 4.281099 3.816057 18 H 2.161406 3.226232 4.442341 4.827967 4.203063 19 H 2.161412 3.226269 4.442393 4.828006 4.203070 6 7 8 9 10 6 C 0.000000 7 H 3.906463 0.000000 8 H 3.415009 2.486883 0.000000 9 H 2.158641 4.312318 2.484865 0.000000 10 H 1.088390 4.994838 4.312317 2.486882 0.000000 11 S 3.970255 4.478126 5.994210 5.994193 4.478083 12 O 4.827750 5.254058 6.829202 6.829209 5.254070 13 O 4.827716 5.254093 6.829213 6.829178 5.254015 14 C 3.757105 2.802867 4.704904 5.370223 4.618458 15 H 4.442346 2.867093 4.975628 5.899422 5.330519 16 H 4.442383 2.867050 4.975625 5.899458 5.330568 17 C 2.552208 4.618467 5.370228 4.704902 2.802861 18 H 2.888035 5.330517 5.899405 4.975600 2.867067 19 H 2.888012 5.330585 5.899452 4.975593 2.866999 11 12 13 14 15 11 S 0.000000 12 O 1.445046 0.000000 13 O 1.445042 2.488389 0.000000 14 C 1.779248 2.638068 2.638067 0.000000 15 H 2.430324 3.417468 2.707816 1.110381 0.000000 16 H 2.430327 2.707820 3.417462 1.110380 1.746829 17 C 1.779200 2.638037 2.638041 2.697615 3.484202 18 H 2.430296 2.707800 3.417466 3.484205 4.404331 19 H 2.430303 3.417449 2.707823 3.484236 4.043140 16 17 18 19 16 H 0.000000 17 C 3.484208 0.000000 18 H 4.043106 1.110385 0.000000 19 H 4.404357 1.110384 1.746822 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 0.698899 -0.709462 -0.000100 2 6 0 0.698913 0.709479 -0.000069 3 6 0 1.903765 1.409039 -0.000225 4 6 0 3.112400 0.697918 -0.000379 5 6 0 3.112386 -0.697944 -0.000378 6 6 0 1.903739 -1.409043 -0.000235 7 1 0 1.908980 2.497417 -0.000226 8 1 0 4.055965 1.242411 -0.000500 9 1 0 4.055942 -1.242454 -0.000481 10 1 0 1.908936 -2.497421 -0.000230 11 16 0 -1.808073 -0.000008 0.000223 12 8 0 -2.543166 0.000051 -1.243882 13 8 0 -2.542853 -0.000046 1.244507 14 6 0 -0.647735 1.348822 0.000127 15 1 0 -0.779923 2.021529 0.873590 16 1 0 -0.780152 2.021608 -0.873239 17 6 0 -0.647758 -1.348793 0.000018 18 1 0 -0.780136 -2.021499 -0.873423 19 1 0 -0.779941 -2.021611 0.873399 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5289512 0.6758521 0.5999200 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 340.9693440693 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: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\exercise 3\cheletropic\product\minimum PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000001 -0.000001 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) = -0.101635411854 A.U. after 13 cycles NFock= 12 Conv=0.37D-08 -V/T= 0.9971 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 -0.000130268 -0.000254228 -0.000000676 2 6 0.000130607 -0.000258340 0.000001307 3 6 -0.000003680 0.000017165 -0.000000543 4 6 -0.000022992 0.000002198 0.000000307 5 6 0.000023032 0.000002266 -0.000000940 6 6 0.000003546 0.000017058 0.000000567 7 1 0.000004902 0.000011633 -0.000000322 8 1 0.000005465 0.000003102 -0.000000059 9 1 -0.000005514 0.000003069 0.000000341 10 1 -0.000004940 0.000011693 0.000000450 11 16 0.000014950 0.001433767 0.000003810 12 8 -0.000000336 -0.000677109 0.001191725 13 8 -0.000000523 -0.000678405 -0.001195164 14 6 0.000843713 0.000344986 -0.000000336 15 1 -0.000409362 -0.000083564 -0.000043513 16 1 -0.000409687 -0.000083484 0.000043764 17 6 -0.000858301 0.000356693 -0.000000256 18 1 0.000409543 -0.000084155 0.000043745 19 1 0.000409845 -0.000084346 -0.000044206 ------------------------------------------------------------------- Cartesian Forces: Max 0.001433767 RMS 0.000383714 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001374079 RMS 0.000203386 Search for a local minimum. Step number 6 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 DE= -1.40D-04 DEPred=-1.28D-04 R= 1.10D+00 TightC=F SS= 1.41D+00 RLast= 4.98D-02 DXNew= 1.4270D+00 1.4933D-01 Trust test= 1.10D+00 RLast= 4.98D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 0 1 0 Eigenvalues --- 0.00373 0.00443 0.01120 0.01207 0.01476 Eigenvalues --- 0.01817 0.02337 0.02595 0.02652 0.02828 Eigenvalues --- 0.03146 0.03214 0.03514 0.03532 0.06057 Eigenvalues --- 0.07148 0.07535 0.07610 0.08642 0.09107 Eigenvalues --- 0.09347 0.10344 0.10480 0.10857 0.10947 Eigenvalues --- 0.13770 0.15067 0.15101 0.15557 0.19018 Eigenvalues --- 0.21339 0.21766 0.24202 0.25800 0.25914 Eigenvalues --- 0.25951 0.27120 0.27375 0.29099 0.29167 Eigenvalues --- 0.29247 0.30578 0.34814 0.39945 0.41294 Eigenvalues --- 0.51077 0.53663 0.55835 0.56670 0.70218 Eigenvalues --- 0.82151 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 RFO step: Lambda=-9.50133280D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.07919 -0.07919 Iteration 1 RMS(Cart)= 0.00121542 RMS(Int)= 0.00000322 Iteration 2 RMS(Cart)= 0.00000228 RMS(Int)= 0.00000218 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000218 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68141 0.00018 -0.00004 0.00069 0.00065 2.68206 R2 2.63280 0.00003 0.00013 -0.00008 0.00005 2.63285 R3 2.81704 -0.00018 -0.00058 0.00002 -0.00057 2.81648 R4 2.63280 0.00003 0.00013 -0.00008 0.00005 2.63285 R5 2.81704 -0.00018 -0.00058 0.00002 -0.00057 2.81647 R6 2.64999 0.00001 -0.00010 0.00013 0.00002 2.65002 R7 2.05676 0.00000 0.00007 0.00004 0.00011 2.05687 R8 2.63780 -0.00001 0.00001 -0.00018 -0.00017 2.63763 R9 2.05866 0.00001 0.00004 0.00002 0.00006 2.05873 R10 2.64999 0.00001 -0.00010 0.00013 0.00002 2.65002 R11 2.05866 0.00001 0.00004 0.00002 0.00006 2.05873 R12 2.05676 0.00000 0.00007 0.00004 0.00011 2.05687 R13 2.73074 0.00137 -0.00037 0.00486 0.00449 2.73523 R14 2.73073 0.00137 -0.00037 0.00488 0.00452 2.73525 R15 3.36229 -0.00005 0.00134 0.00021 0.00155 3.36385 R16 3.36220 -0.00003 0.00134 0.00024 0.00158 3.36378 R17 2.09832 -0.00020 -0.00032 -0.00021 -0.00053 2.09779 R18 2.09831 -0.00020 -0.00032 -0.00021 -0.00053 2.09779 R19 2.09832 -0.00020 -0.00032 -0.00021 -0.00053 2.09779 R20 2.09832 -0.00020 -0.00032 -0.00021 -0.00053 2.09779 A1 2.09685 -0.00003 -0.00011 -0.00014 -0.00026 2.09659 A2 2.01405 0.00002 0.00044 0.00030 0.00074 2.01479 A3 2.17228 0.00001 -0.00033 -0.00015 -0.00048 2.17180 A4 2.09685 -0.00003 -0.00011 -0.00015 -0.00026 2.09659 A5 2.01404 0.00002 0.00044 0.00030 0.00075 2.01479 A6 2.17229 0.00001 -0.00033 -0.00015 -0.00048 2.17180 A7 2.08372 0.00001 0.00019 0.00015 0.00034 2.08406 A8 2.10163 0.00001 -0.00012 0.00001 -0.00012 2.10152 A9 2.09783 -0.00002 -0.00006 -0.00015 -0.00022 2.09761 A10 2.10261 0.00002 -0.00007 0.00000 -0.00007 2.10253 A11 2.08639 -0.00001 0.00006 -0.00009 -0.00003 2.08636 A12 2.09419 -0.00001 0.00001 0.00009 0.00010 2.09429 A13 2.10261 0.00002 -0.00007 0.00000 -0.00007 2.10253 A14 2.09419 -0.00001 0.00001 0.00009 0.00010 2.09429 A15 2.08639 -0.00001 0.00006 -0.00009 -0.00003 2.08636 A16 2.08372 0.00001 0.00019 0.00015 0.00033 2.08406 A17 2.10164 0.00001 -0.00012 0.00001 -0.00012 2.10152 A18 2.09783 -0.00002 -0.00006 -0.00015 -0.00022 2.09761 A19 2.07450 0.00003 -0.00029 0.00102 0.00074 2.07523 A20 1.90887 -0.00003 0.00011 -0.00047 -0.00036 1.90851 A21 1.90888 -0.00003 0.00011 -0.00047 -0.00036 1.90852 A22 1.90887 -0.00003 0.00012 -0.00048 -0.00037 1.90851 A23 1.90889 -0.00003 0.00012 -0.00049 -0.00038 1.90851 A24 1.72075 0.00008 -0.00014 0.00086 0.00071 1.72146 A25 1.83796 -0.00006 -0.00037 -0.00073 -0.00110 1.83686 A26 1.94709 0.00008 0.00032 -0.00007 0.00025 1.94734 A27 1.94710 0.00008 0.00032 -0.00008 0.00024 1.94734 A28 1.96232 -0.00016 -0.00061 -0.00211 -0.00272 1.95960 A29 1.96233 -0.00016 -0.00061 -0.00211 -0.00272 1.95961 A30 1.81053 0.00022 0.00095 0.00502 0.00597 1.81651 A31 1.83797 -0.00006 -0.00037 -0.00073 -0.00110 1.83687 A32 1.94707 0.00008 0.00032 -0.00006 0.00025 1.94733 A33 1.94708 0.00008 0.00033 -0.00007 0.00024 1.94733 A34 1.96234 -0.00016 -0.00061 -0.00211 -0.00272 1.95962 A35 1.96235 -0.00016 -0.00061 -0.00213 -0.00273 1.95962 A36 1.81052 0.00022 0.00096 0.00503 0.00598 1.81649 D1 0.00004 0.00000 0.00000 -0.00006 -0.00005 -0.00001 D2 -3.14156 0.00000 0.00000 -0.00005 -0.00005 3.14158 D3 -3.14155 0.00000 0.00000 -0.00006 -0.00006 3.14158 D4 0.00004 0.00000 0.00000 -0.00005 -0.00005 -0.00001 D5 -0.00003 0.00000 0.00000 0.00004 0.00004 0.00001 D6 3.14156 0.00000 0.00000 0.00003 0.00003 -3.14159 D7 3.14156 0.00000 0.00000 0.00004 0.00004 -3.14159 D8 -0.00003 0.00000 0.00000 0.00004 0.00004 0.00000 D9 -0.00004 0.00000 0.00000 0.00004 0.00004 0.00000 D10 2.13357 -0.00018 -0.00079 -0.00303 -0.00383 2.12974 D11 -2.13366 0.00018 0.00079 0.00314 0.00393 -2.12973 D12 3.14156 0.00000 0.00000 0.00004 0.00004 -3.14159 D13 -1.00802 -0.00018 -0.00079 -0.00304 -0.00383 -1.01185 D14 1.00794 0.00018 0.00079 0.00314 0.00393 1.01187 D15 -0.00003 0.00000 0.00000 0.00003 0.00003 0.00001 D16 3.14157 0.00000 0.00000 0.00003 0.00003 -3.14159 D17 3.14157 0.00000 0.00000 0.00003 0.00003 -3.14158 D18 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D19 -0.00002 0.00000 0.00000 0.00003 0.00003 0.00001 D20 2.13356 -0.00018 -0.00079 -0.00304 -0.00383 2.12973 D21 -2.13361 0.00018 0.00079 0.00312 0.00391 -2.12971 D22 3.14157 0.00000 0.00000 0.00004 0.00004 -3.14158 D23 -1.00804 -0.00018 -0.00079 -0.00303 -0.00383 -1.01187 D24 1.00797 0.00018 0.00079 0.00312 0.00391 1.01189 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D27 3.14159 0.00000 0.00000 0.00001 0.00001 -3.14159 D28 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D29 0.00001 0.00000 0.00000 -0.00002 -0.00002 0.00000 D30 -3.14157 0.00000 0.00000 -0.00002 -0.00002 3.14159 D31 -3.14158 0.00000 0.00000 -0.00001 -0.00001 3.14159 D32 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D33 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D34 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D35 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D36 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 D37 -1.99182 0.00000 -0.00010 0.00028 0.00018 -1.99164 D38 2.16764 0.00003 0.00010 0.00206 0.00216 2.16980 D39 0.13192 -0.00003 -0.00030 -0.00151 -0.00180 0.13012 D40 1.99182 0.00000 0.00010 -0.00032 -0.00022 1.99160 D41 -0.13190 0.00003 0.00030 0.00145 0.00175 -0.13015 D42 -2.16762 -0.00003 -0.00010 -0.00211 -0.00221 -2.16983 D43 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 D44 -2.12373 0.00003 0.00020 0.00177 0.00197 -2.12176 D45 2.12374 -0.00003 -0.00020 -0.00180 -0.00199 2.12174 D46 1.99183 0.00000 0.00010 -0.00030 -0.00021 1.99162 D47 -0.13189 0.00003 0.00030 0.00147 0.00176 -0.13013 D48 -2.16762 -0.00003 -0.00010 -0.00210 -0.00220 -2.16981 D49 -1.99179 0.00000 -0.00010 0.00029 0.00019 -1.99161 D50 2.16767 0.00003 0.00010 0.00206 0.00215 2.16983 D51 0.13195 -0.00003 -0.00030 -0.00151 -0.00180 0.13015 D52 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D53 -2.12370 0.00003 0.00020 0.00175 0.00195 -2.12175 D54 2.12376 -0.00003 -0.00020 -0.00181 -0.00201 2.12176 Item Value Threshold Converged? Maximum Force 0.001374 0.000450 NO RMS Force 0.000203 0.000300 YES Maximum Displacement 0.004397 0.001800 NO RMS Displacement 0.001215 0.001200 NO Predicted change in Energy=-1.206155D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.720343 -2.781624 4.966489 2 6 0 -2.301059 -2.781676 4.966451 3 6 0 -1.601744 -1.576650 4.966568 4 6 0 -2.312725 -0.367919 4.966733 5 6 0 -3.708499 -0.367867 4.966781 6 6 0 -4.419570 -1.576546 4.966659 7 1 0 -0.513308 -1.571329 4.966536 8 1 0 -1.768074 0.575595 4.966826 9 1 0 -4.253080 0.575686 4.966912 10 1 0 -5.508005 -1.571144 4.966693 11 16 0 -3.010819 -5.287943 4.966166 12 8 0 -3.010819 -6.023795 6.212583 13 8 0 -3.010872 -6.023470 3.719548 14 6 0 -1.660904 -4.127606 4.966284 15 1 0 -0.991245 -4.261003 4.091020 16 1 0 -0.991216 -4.261207 5.841494 17 6 0 -4.360606 -4.127507 4.966339 18 1 0 -5.030280 -4.261044 5.841573 19 1 0 -5.030319 -4.260830 4.091102 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419284 0.000000 3 C 2.437299 1.393245 0.000000 4 C 2.794166 2.413786 1.402328 0.000000 5 C 2.413786 2.794165 2.428904 1.395775 0.000000 6 C 1.393245 2.437299 2.817826 2.428904 1.402328 7 H 3.427811 2.158934 1.088449 2.164740 3.414318 8 H 3.883590 3.399315 2.158662 1.089432 2.157631 9 H 3.399315 3.883590 3.414987 2.157631 1.089432 10 H 2.158935 3.427811 3.906265 3.414318 2.164739 11 S 2.604814 2.604828 3.969785 4.969303 4.969296 12 O 3.545116 3.545128 4.828576 5.833388 5.833378 13 O 3.545106 3.545113 4.828552 5.833365 5.833362 14 C 2.460276 1.490411 2.551643 3.815772 4.281154 15 H 3.225366 2.161111 2.888779 4.203485 4.827726 16 H 3.225357 2.161111 2.888786 4.203485 4.827716 17 C 1.490415 2.460283 3.757418 4.281158 3.815774 18 H 2.161109 3.225370 4.441449 4.827720 4.203474 19 H 2.161108 3.225366 4.441440 4.827712 4.203472 6 7 8 9 10 6 C 0.000000 7 H 3.906265 0.000000 8 H 3.414987 2.486709 0.000000 9 H 2.158662 4.312259 2.485006 0.000000 10 H 1.088449 4.994697 4.312258 2.486708 0.000000 11 S 3.969767 4.477809 5.993787 5.993777 4.477782 12 O 4.828554 5.254964 6.829954 6.829939 5.254930 13 O 4.828546 5.254937 6.829927 6.829924 5.254927 14 C 3.757413 2.802058 4.704422 5.370320 4.619057 15 H 4.441449 2.868675 4.976261 5.899180 5.329472 16 H 4.441435 2.868691 4.976264 5.899168 5.329456 17 C 2.551642 4.619063 5.370324 4.704422 2.802056 18 H 2.888767 5.329474 5.899173 4.976247 2.868658 19 H 2.888771 5.329464 5.899164 4.976247 2.868668 11 12 13 14 15 11 S 0.000000 12 O 1.447423 0.000000 13 O 1.447432 2.493035 0.000000 14 C 1.780071 2.640277 2.640278 0.000000 15 H 2.428821 3.418647 2.706137 1.110102 0.000000 16 H 2.428823 2.706144 3.418660 1.110100 1.750475 17 C 1.780038 2.640257 2.640255 2.699702 3.483763 18 H 2.428802 2.706134 3.418646 3.483767 4.402073 19 H 2.428802 3.418641 2.706126 3.483770 4.039074 16 17 18 19 16 H 0.000000 17 C 3.483756 0.000000 18 H 4.039064 1.110104 0.000000 19 H 4.402070 1.110104 1.750471 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 0.698628 -0.709636 -0.000106 2 6 0 0.698637 0.709647 -0.000068 3 6 0 1.903694 1.408911 -0.000185 4 6 0 3.112394 0.697878 -0.000350 5 6 0 3.112385 -0.697896 -0.000398 6 6 0 1.903676 -1.408915 -0.000276 7 1 0 1.909061 2.497347 -0.000153 8 1 0 4.055931 1.242488 -0.000443 9 1 0 4.055915 -1.242518 -0.000529 10 1 0 1.909031 -2.497350 -0.000310 11 16 0 -1.807660 -0.000004 0.000216 12 8 0 -2.543513 0.000028 -1.246200 13 8 0 -2.543188 -0.000026 1.246835 14 6 0 -0.647266 1.349861 0.000099 15 1 0 -0.780633 2.019526 0.875363 16 1 0 -0.780837 2.019554 -0.875111 17 6 0 -0.647282 -1.349841 0.000044 18 1 0 -0.780849 -2.019510 -0.875190 19 1 0 -0.780635 -2.019548 0.875281 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5260705 0.6756895 0.5999115 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 340.9196678154 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: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\exercise 3\cheletropic\product\minimum PM6.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) = -0.101642741191 A.U. after 13 cycles NFock= 12 Conv=0.36D-08 -V/T= 0.9970 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 0.000098342 0.000086211 0.000000364 2 6 -0.000098728 0.000084904 -0.000000041 3 6 0.000011721 -0.000016966 0.000000442 4 6 0.000007542 0.000003036 0.000000123 5 6 -0.000007585 0.000002989 -0.000000108 6 6 -0.000011741 -0.000017006 -0.000000577 7 1 -0.000006891 -0.000000540 -0.000000086 8 1 -0.000001499 -0.000005968 -0.000000052 9 1 0.000001517 -0.000005971 0.000000050 10 1 0.000006906 -0.000000572 0.000000094 11 16 0.000009801 -0.000460491 -0.000007069 12 8 -0.000000143 0.000454189 -0.000903230 13 8 0.000000042 0.000457113 0.000909776 14 6 -0.000108387 -0.000261666 -0.000000634 15 1 -0.000082604 -0.000016454 0.000062369 16 1 -0.000082397 -0.000016476 -0.000061985 17 6 0.000099031 -0.000253110 0.000000513 18 1 0.000082441 -0.000016599 -0.000062020 19 1 0.000082633 -0.000016625 0.000062071 ------------------------------------------------------------------- Cartesian Forces: Max 0.000909776 RMS 0.000209595 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001015843 RMS 0.000147091 Search for a local minimum. Step number 7 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 DE= -7.33D-06 DEPred=-1.21D-05 R= 6.08D-01 TightC=F SS= 1.41D+00 RLast= 1.80D-02 DXNew= 1.4270D+00 5.3904D-02 Trust test= 6.08D-01 RLast= 1.80D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 0 1 0 Eigenvalues --- 0.00373 0.00443 0.01120 0.01207 0.01476 Eigenvalues --- 0.01817 0.02337 0.02595 0.02652 0.02828 Eigenvalues --- 0.03146 0.03202 0.03214 0.03514 0.06057 Eigenvalues --- 0.07114 0.07148 0.07870 0.08643 0.09096 Eigenvalues --- 0.09347 0.10345 0.10480 0.10856 0.10947 Eigenvalues --- 0.13771 0.15067 0.15108 0.15558 0.18714 Eigenvalues --- 0.21339 0.21765 0.24062 0.25006 0.25818 Eigenvalues --- 0.25914 0.27111 0.27375 0.29099 0.29167 Eigenvalues --- 0.29247 0.32102 0.39910 0.41292 0.51077 Eigenvalues --- 0.51243 0.53584 0.55758 0.56670 0.70259 Eigenvalues --- 0.82152 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 RFO step: Lambda=-3.39199469D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.70100 0.33059 -0.03159 Iteration 1 RMS(Cart)= 0.00037980 RMS(Int)= 0.00000037 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000035 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68206 -0.00011 -0.00021 0.00009 -0.00012 2.68194 R2 2.63285 -0.00002 0.00004 -0.00007 -0.00003 2.63282 R3 2.81648 0.00005 -0.00006 0.00023 0.00016 2.81664 R4 2.63285 -0.00002 0.00004 -0.00007 -0.00003 2.63282 R5 2.81647 0.00005 -0.00006 0.00023 0.00016 2.81663 R6 2.65002 0.00000 -0.00005 0.00006 0.00001 2.65003 R7 2.05687 -0.00001 -0.00001 -0.00003 -0.00003 2.05684 R8 2.63763 0.00001 0.00005 -0.00002 0.00003 2.63766 R9 2.05873 -0.00001 0.00000 -0.00002 -0.00002 2.05871 R10 2.65002 0.00000 -0.00005 0.00006 0.00001 2.65003 R11 2.05873 -0.00001 0.00000 -0.00002 -0.00002 2.05871 R12 2.05687 -0.00001 -0.00001 -0.00003 -0.00003 2.05684 R13 2.73523 -0.00101 -0.00149 -0.00039 -0.00188 2.73336 R14 2.73525 -0.00102 -0.00150 -0.00041 -0.00191 2.73334 R15 3.36385 -0.00035 0.00007 -0.00096 -0.00089 3.36296 R16 3.36378 -0.00033 0.00006 -0.00094 -0.00088 3.36291 R17 2.09779 -0.00010 0.00003 -0.00031 -0.00028 2.09751 R18 2.09779 -0.00010 0.00003 -0.00031 -0.00028 2.09751 R19 2.09779 -0.00010 0.00003 -0.00031 -0.00028 2.09751 R20 2.09779 -0.00010 0.00003 -0.00031 -0.00028 2.09751 A1 2.09659 0.00003 0.00003 0.00004 0.00007 2.09667 A2 2.01479 -0.00007 -0.00005 -0.00018 -0.00022 2.01457 A3 2.17180 0.00004 0.00001 0.00013 0.00015 2.17195 A4 2.09659 0.00003 0.00003 0.00004 0.00007 2.09667 A5 2.01479 -0.00006 -0.00005 -0.00017 -0.00022 2.01457 A6 2.17180 0.00004 0.00001 0.00013 0.00015 2.17195 A7 2.08406 -0.00002 -0.00003 -0.00008 -0.00011 2.08395 A8 2.10152 0.00001 -0.00001 0.00007 0.00006 2.10157 A9 2.09761 0.00001 0.00004 0.00001 0.00005 2.09766 A10 2.10253 -0.00001 -0.00001 0.00004 0.00003 2.10257 A11 2.08636 0.00000 0.00003 -0.00005 -0.00002 2.08634 A12 2.09429 0.00000 -0.00003 0.00001 -0.00001 2.09428 A13 2.10253 -0.00001 -0.00001 0.00004 0.00003 2.10257 A14 2.09429 0.00000 -0.00003 0.00002 -0.00001 2.09428 A15 2.08636 0.00000 0.00003 -0.00005 -0.00002 2.08634 A16 2.08406 -0.00002 -0.00003 -0.00008 -0.00011 2.08395 A17 2.10152 0.00001 -0.00001 0.00007 0.00006 2.10157 A18 2.09761 0.00001 0.00004 0.00001 0.00005 2.09766 A19 2.07523 -0.00004 -0.00033 -0.00037 -0.00071 2.07452 A20 1.90851 0.00000 0.00015 0.00003 0.00018 1.90870 A21 1.90852 0.00000 0.00015 0.00003 0.00018 1.90870 A22 1.90851 0.00000 0.00016 0.00004 0.00020 1.90870 A23 1.90851 0.00000 0.00016 0.00004 0.00020 1.90871 A24 1.72146 0.00005 -0.00027 0.00038 0.00011 1.72157 A25 1.83686 0.00004 0.00018 -0.00001 0.00017 1.83703 A26 1.94734 0.00000 0.00006 -0.00009 -0.00004 1.94730 A27 1.94734 0.00000 0.00006 -0.00010 -0.00004 1.94730 A28 1.95960 -0.00004 0.00057 -0.00075 -0.00018 1.95942 A29 1.95961 -0.00004 0.00057 -0.00076 -0.00019 1.95942 A30 1.81651 0.00002 -0.00140 0.00167 0.00026 1.81677 A31 1.83687 0.00004 0.00018 -0.00002 0.00016 1.83703 A32 1.94733 0.00000 0.00005 -0.00009 -0.00004 1.94729 A33 1.94733 0.00000 0.00006 -0.00009 -0.00003 1.94730 A34 1.95962 -0.00004 0.00057 -0.00076 -0.00019 1.95943 A35 1.95962 -0.00004 0.00057 -0.00076 -0.00019 1.95943 A36 1.81649 0.00002 -0.00141 0.00167 0.00026 1.81676 D1 -0.00001 0.00000 0.00002 -0.00001 0.00001 0.00000 D2 3.14158 0.00000 0.00002 0.00000 0.00001 3.14159 D3 3.14158 0.00000 0.00002 -0.00001 0.00001 3.14159 D4 -0.00001 0.00000 0.00002 0.00000 0.00001 0.00000 D5 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 D6 -3.14159 0.00000 -0.00001 0.00001 0.00000 -3.14159 D7 -3.14159 0.00000 -0.00001 0.00001 -0.00001 -3.14159 D8 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 D9 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 D10 2.12974 -0.00002 0.00083 -0.00098 -0.00015 2.12958 D11 -2.12973 0.00002 -0.00086 0.00099 0.00013 -2.12959 D12 -3.14159 0.00000 -0.00001 0.00000 -0.00001 3.14159 D13 -1.01185 -0.00002 0.00083 -0.00098 -0.00016 -1.01201 D14 1.01187 0.00002 -0.00086 0.00099 0.00013 1.01200 D15 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 D16 -3.14159 0.00000 -0.00001 0.00001 0.00000 -3.14159 D17 -3.14158 0.00000 -0.00001 0.00000 -0.00001 -3.14159 D18 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 D19 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 D20 2.12973 -0.00002 0.00083 -0.00097 -0.00014 2.12958 D21 -2.12971 0.00002 -0.00085 0.00099 0.00014 -2.12957 D22 -3.14158 0.00000 -0.00001 0.00000 -0.00001 -3.14159 D23 -1.01187 -0.00002 0.00083 -0.00097 -0.00014 -1.01201 D24 1.01189 0.00002 -0.00086 0.00099 0.00014 1.01202 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D27 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D28 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 3.14159 0.00000 0.00001 0.00000 0.00000 3.14159 D31 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D32 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 D33 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D34 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D35 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D36 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D37 -1.99164 -0.00003 -0.00009 -0.00021 -0.00030 -1.99194 D38 2.16980 -0.00004 -0.00060 0.00034 -0.00026 2.16953 D39 0.13012 -0.00002 0.00042 -0.00077 -0.00035 0.12977 D40 1.99160 0.00003 0.00011 0.00023 0.00033 1.99194 D41 -0.13015 0.00002 -0.00040 0.00078 0.00037 -0.12977 D42 -2.16983 0.00004 0.00062 -0.00033 0.00029 -2.16954 D43 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D44 -2.12176 -0.00001 -0.00051 0.00055 0.00004 -2.12172 D45 2.12174 0.00001 0.00052 -0.00056 -0.00004 2.12170 D46 1.99162 0.00003 0.00010 0.00021 0.00031 1.99194 D47 -0.13013 0.00002 -0.00041 0.00076 0.00036 -0.12977 D48 -2.16981 0.00004 0.00062 -0.00034 0.00027 -2.16954 D49 -1.99161 -0.00003 -0.00010 -0.00023 -0.00033 -1.99193 D50 2.16983 -0.00004 -0.00060 0.00032 -0.00028 2.16954 D51 0.13015 -0.00002 0.00042 -0.00079 -0.00037 0.12978 D52 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 D53 -2.12175 -0.00001 -0.00050 0.00055 0.00005 -2.12170 D54 2.12176 0.00001 0.00052 -0.00056 -0.00004 2.12172 Item Value Threshold Converged? Maximum Force 0.001016 0.000450 NO RMS Force 0.000147 0.000300 YES Maximum Displacement 0.002139 0.001800 NO RMS Displacement 0.000380 0.001200 YES Predicted change in Energy=-2.457927D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.720313 -2.781522 4.966486 2 6 0 -2.301092 -2.781575 4.966450 3 6 0 -1.601695 -1.576616 4.966576 4 6 0 -2.312717 -0.367902 4.966740 5 6 0 -3.708507 -0.367849 4.966777 6 6 0 -4.419619 -1.576510 4.966651 7 1 0 -0.513276 -1.571316 4.966548 8 1 0 -1.768081 0.575609 4.966839 9 1 0 -4.253072 0.575702 4.966906 10 1 0 -5.508038 -1.571128 4.966681 11 16 0 -3.010817 -5.287681 4.966160 12 8 0 -3.010814 -6.023456 6.211469 13 8 0 -3.010875 -6.023152 3.720680 14 6 0 -1.661196 -4.127723 4.966274 15 1 0 -0.991777 -4.261261 4.091035 16 1 0 -0.991744 -4.261474 5.841456 17 6 0 -4.360316 -4.127622 4.966340 18 1 0 -5.029742 -4.261309 5.841554 19 1 0 -5.029796 -4.261094 4.091135 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419221 0.000000 3 C 2.437281 1.393227 0.000000 4 C 2.794081 2.413701 1.402334 0.000000 5 C 2.413701 2.794081 2.428945 1.395790 0.000000 6 C 1.393227 2.437281 2.817924 2.428945 1.402334 7 H 3.427781 2.158938 1.088432 2.164762 3.414357 8 H 3.883495 3.399233 2.158647 1.089422 2.157630 9 H 3.399233 3.883495 3.415007 2.157630 1.089422 10 H 2.158938 3.427781 3.906347 3.414357 2.164762 11 S 2.604654 2.604665 3.969588 4.969061 4.969056 12 O 3.544504 3.544512 4.828018 5.832836 5.832831 13 O 3.544503 3.544511 4.828015 5.832833 5.832829 14 C 2.460127 1.490498 2.551801 3.815854 4.281137 15 H 3.225051 2.161048 2.888926 4.203568 4.827649 16 H 3.225046 2.161048 2.888931 4.203570 4.827647 17 C 1.490500 2.460131 3.757342 4.281140 3.815855 18 H 2.161046 3.225051 4.441247 4.827644 4.203561 19 H 2.161046 3.225055 4.441250 4.827644 4.203559 6 7 8 9 10 6 C 0.000000 7 H 3.906347 0.000000 8 H 3.415007 2.486730 0.000000 9 H 2.158647 4.312281 2.484991 0.000000 10 H 1.088432 4.994762 4.312280 2.486729 0.000000 11 S 3.969574 4.477620 5.993543 5.993535 4.477598 12 O 4.828005 5.254433 6.829432 6.829423 5.254412 13 O 4.828005 5.254429 6.829428 6.829422 5.254413 14 C 3.757338 2.802309 4.704547 5.370292 4.618915 15 H 4.441249 2.869022 4.976443 5.899102 5.329183 16 H 4.441244 2.869032 4.976447 5.899099 5.329175 17 C 2.551801 4.618919 5.370295 4.704547 2.802308 18 H 2.888919 5.329181 5.899096 4.976435 2.869015 19 H 2.888916 5.329185 5.899097 4.976432 2.869009 11 12 13 14 15 11 S 0.000000 12 O 1.446429 0.000000 13 O 1.446422 2.490789 0.000000 14 C 1.779601 2.639276 2.639278 0.000000 15 H 2.428149 3.417321 2.705214 1.109954 0.000000 16 H 2.428147 2.705204 3.417322 1.109955 1.750422 17 C 1.779574 2.639259 2.639260 2.699120 3.482970 18 H 2.428130 2.705193 3.417312 3.482968 4.401078 19 H 2.428132 3.417312 2.705204 3.482977 4.038020 16 17 18 19 16 H 0.000000 17 C 3.482962 0.000000 18 H 4.037998 1.109957 0.000000 19 H 4.401078 1.109956 1.750419 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 0.698629 -0.709606 -0.000104 2 6 0 0.698636 0.709615 -0.000068 3 6 0 1.903625 1.408961 -0.000193 4 6 0 3.112309 0.697888 -0.000357 5 6 0 3.112302 -0.697902 -0.000395 6 6 0 1.903611 -1.408964 -0.000268 7 1 0 1.908971 2.497380 -0.000166 8 1 0 4.055843 1.242483 -0.000456 9 1 0 4.055830 -1.242507 -0.000523 10 1 0 1.908947 -2.497383 -0.000298 11 16 0 -1.807500 -0.000003 0.000223 12 8 0 -2.543274 0.000031 -1.245086 13 8 0 -2.542971 -0.000030 1.245703 14 6 0 -0.647485 1.349569 0.000109 15 1 0 -0.780994 2.018993 0.875348 16 1 0 -0.781207 2.019026 -0.875074 17 6 0 -0.647498 -1.349552 0.000043 18 1 0 -0.781214 -2.018972 -0.875171 19 1 0 -0.780999 -2.019026 0.875247 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5275156 0.6758311 0.5999768 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 340.9524755391 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: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\exercise 3\cheletropic\product\minimum PM6.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) = -0.101645185454 A.U. after 10 cycles NFock= 9 Conv=0.48D-08 -V/T= 0.9971 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 0.000035298 0.000041323 0.000000084 2 6 -0.000035472 0.000040494 -0.000000001 3 6 0.000000557 -0.000008087 0.000000071 4 6 0.000000261 0.000002914 -0.000000006 5 6 -0.000000275 0.000002900 0.000000031 6 6 -0.000000607 -0.000008079 -0.000000108 7 1 -0.000001959 -0.000000726 -0.000000006 8 1 -0.000000603 -0.000001301 -0.000000007 9 1 0.000000608 -0.000001304 -0.000000005 10 1 0.000001958 -0.000000728 0.000000001 11 16 0.000008125 0.000024047 0.000005613 12 8 -0.000000063 0.000008121 0.000012276 13 8 -0.000000034 0.000005588 -0.000017389 14 6 -0.000012140 -0.000044794 -0.000000240 15 1 -0.000008513 -0.000005602 0.000011181 16 1 -0.000008631 -0.000005551 -0.000011319 17 6 0.000004641 -0.000037955 0.000000007 18 1 0.000008448 -0.000005599 -0.000011063 19 1 0.000008403 -0.000005660 0.000010881 ------------------------------------------------------------------- Cartesian Forces: Max 0.000044794 RMS 0.000014366 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000042856 RMS 0.000008737 Search for a local minimum. Step number 8 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 8 DE= -2.44D-06 DEPred=-2.46D-06 R= 9.94D-01 TightC=F SS= 1.41D+00 RLast= 3.42D-03 DXNew= 1.4270D+00 1.0260D-02 Trust test= 9.94D-01 RLast= 3.42D-03 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00373 0.00443 0.01120 0.01207 0.01476 Eigenvalues --- 0.01817 0.02337 0.02595 0.02652 0.02828 Eigenvalues --- 0.03146 0.03214 0.03309 0.03514 0.06057 Eigenvalues --- 0.07148 0.07399 0.08066 0.08643 0.09094 Eigenvalues --- 0.09347 0.10345 0.10480 0.10856 0.10947 Eigenvalues --- 0.13771 0.15067 0.15135 0.15558 0.18806 Eigenvalues --- 0.21339 0.21765 0.24123 0.25367 0.25819 Eigenvalues --- 0.25914 0.27123 0.27375 0.29099 0.29167 Eigenvalues --- 0.29247 0.30791 0.40152 0.41293 0.51077 Eigenvalues --- 0.52126 0.53940 0.55966 0.56670 0.70267 Eigenvalues --- 0.82150 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 RFO step: Lambda=-1.55720241D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.05026 -0.03204 -0.02725 0.00904 Iteration 1 RMS(Cart)= 0.00004604 RMS(Int)= 0.00000017 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000017 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68194 -0.00003 0.00001 -0.00009 -0.00008 2.68186 R2 2.63282 -0.00001 -0.00002 0.00000 -0.00001 2.63280 R3 2.81664 0.00003 0.00006 0.00003 0.00009 2.81673 R4 2.63282 -0.00001 -0.00002 0.00000 -0.00001 2.63280 R5 2.81663 0.00003 0.00006 0.00003 0.00010 2.81673 R6 2.65003 0.00000 0.00001 -0.00001 0.00001 2.65003 R7 2.05684 0.00000 -0.00001 0.00000 -0.00001 2.05683 R8 2.63766 0.00000 0.00000 0.00001 0.00001 2.63767 R9 2.05871 0.00000 0.00000 0.00000 -0.00001 2.05870 R10 2.65003 0.00000 0.00001 -0.00001 0.00001 2.65003 R11 2.05871 0.00000 0.00000 0.00000 -0.00001 2.05870 R12 2.05684 0.00000 -0.00001 0.00000 -0.00001 2.05683 R13 2.73336 0.00001 0.00003 -0.00002 0.00001 2.73336 R14 2.73334 0.00001 0.00003 0.00002 0.00005 2.73339 R15 3.36296 -0.00004 -0.00017 0.00001 -0.00016 3.36280 R16 3.36291 -0.00003 -0.00017 0.00002 -0.00014 3.36276 R17 2.09751 -0.00001 0.00001 -0.00005 -0.00003 2.09747 R18 2.09751 -0.00001 0.00001 -0.00005 -0.00004 2.09747 R19 2.09751 -0.00001 0.00001 -0.00005 -0.00004 2.09747 R20 2.09751 -0.00001 0.00001 -0.00005 -0.00004 2.09748 A1 2.09667 0.00001 0.00001 0.00001 0.00002 2.09669 A2 2.01457 -0.00001 -0.00005 0.00001 -0.00004 2.01453 A3 2.17195 0.00000 0.00004 -0.00002 0.00002 2.17196 A4 2.09667 0.00001 0.00001 0.00001 0.00002 2.09669 A5 2.01457 -0.00001 -0.00005 0.00001 -0.00004 2.01453 A6 2.17195 0.00000 0.00004 -0.00002 0.00001 2.17196 A7 2.08395 0.00000 -0.00002 -0.00001 -0.00003 2.08393 A8 2.10157 0.00000 0.00001 0.00000 0.00001 2.10158 A9 2.09766 0.00000 0.00001 0.00001 0.00002 2.09768 A10 2.10257 0.00000 0.00001 -0.00001 0.00000 2.10257 A11 2.08634 0.00000 -0.00001 0.00001 0.00000 2.08634 A12 2.09428 0.00000 0.00000 0.00000 0.00000 2.09428 A13 2.10257 0.00000 0.00001 -0.00001 0.00000 2.10257 A14 2.09428 0.00000 0.00000 0.00000 0.00000 2.09428 A15 2.08634 0.00000 -0.00001 0.00001 0.00000 2.08634 A16 2.08395 0.00000 -0.00002 -0.00001 -0.00003 2.08393 A17 2.10157 0.00000 0.00001 -0.00001 0.00001 2.10158 A18 2.09766 0.00000 0.00001 0.00001 0.00002 2.09768 A19 2.07452 0.00001 0.00001 0.00008 0.00009 2.07461 A20 1.90870 0.00000 -0.00001 -0.00001 -0.00002 1.90868 A21 1.90870 0.00000 -0.00001 -0.00001 -0.00002 1.90868 A22 1.90870 0.00000 -0.00001 -0.00003 -0.00004 1.90867 A23 1.90871 0.00000 -0.00001 -0.00003 -0.00004 1.90867 A24 1.72157 0.00000 0.00004 -0.00002 0.00001 1.72159 A25 1.83703 0.00001 0.00003 0.00000 0.00003 1.83706 A26 1.94730 0.00000 -0.00003 0.00004 0.00001 1.94731 A27 1.94730 0.00000 -0.00003 0.00005 0.00001 1.94731 A28 1.95942 -0.00001 0.00001 -0.00003 -0.00002 1.95940 A29 1.95942 -0.00001 0.00001 -0.00002 -0.00001 1.95941 A30 1.81677 0.00000 0.00001 -0.00004 -0.00003 1.81674 A31 1.83703 0.00001 0.00003 0.00000 0.00003 1.83707 A32 1.94729 0.00000 -0.00003 0.00005 0.00001 1.94731 A33 1.94730 0.00000 -0.00003 0.00005 0.00001 1.94731 A34 1.95943 -0.00001 0.00001 -0.00002 -0.00001 1.95941 A35 1.95943 -0.00001 0.00001 -0.00003 -0.00002 1.95941 A36 1.81676 0.00000 0.00001 -0.00004 -0.00002 1.81673 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 2.12958 0.00000 0.00001 0.00000 0.00001 2.12959 D11 -2.12959 0.00000 -0.00001 0.00001 0.00000 -2.12959 D12 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D13 -1.01201 0.00000 0.00001 0.00000 0.00001 -1.01200 D14 1.01200 0.00000 -0.00001 0.00001 0.00000 1.01200 D15 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D16 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D17 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D20 2.12958 0.00000 0.00001 -0.00001 0.00000 2.12959 D21 -2.12957 0.00000 -0.00001 -0.00001 -0.00002 -2.12959 D22 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D23 -1.01201 0.00000 0.00001 -0.00001 0.00000 -1.01201 D24 1.01202 0.00000 -0.00001 -0.00001 -0.00002 1.01200 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D27 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D28 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D31 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D34 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D35 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D36 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D37 -1.99194 0.00000 0.00000 0.00003 0.00003 -1.99192 D38 2.16953 0.00000 0.00001 -0.00001 0.00000 2.16954 D39 0.12977 0.00001 -0.00002 0.00007 0.00006 0.12982 D40 1.99194 0.00000 0.00000 -0.00005 -0.00005 1.99189 D41 -0.12977 -0.00001 0.00002 -0.00009 -0.00007 -0.12984 D42 -2.16954 0.00000 -0.00001 0.00000 -0.00002 -2.16956 D43 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D44 -2.12172 0.00000 0.00002 -0.00004 -0.00002 -2.12174 D45 2.12170 0.00000 -0.00002 0.00005 0.00003 2.12174 D46 1.99194 0.00000 0.00000 -0.00002 -0.00002 1.99191 D47 -0.12977 -0.00001 0.00002 -0.00007 -0.00005 -0.12983 D48 -2.16954 0.00000 -0.00001 0.00002 0.00000 -2.16954 D49 -1.99193 0.00000 0.00000 0.00005 0.00005 -1.99189 D50 2.16954 0.00000 0.00001 0.00000 0.00002 2.16956 D51 0.12978 0.00001 -0.00002 0.00009 0.00007 0.12985 D52 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D53 -2.12170 0.00000 0.00002 -0.00005 -0.00003 -2.12174 D54 2.12172 0.00000 -0.00002 0.00004 0.00002 2.12174 Item Value Threshold Converged? Maximum Force 0.000043 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.000163 0.001800 YES RMS Displacement 0.000046 0.001200 YES Predicted change in Energy=-1.483474D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4192 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3932 -DE/DX = 0.0 ! ! R3 R(1,17) 1.4905 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3932 -DE/DX = 0.0 ! ! R5 R(2,14) 1.4905 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4023 -DE/DX = 0.0 ! ! R7 R(3,7) 1.0884 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3958 -DE/DX = 0.0 ! ! R9 R(4,8) 1.0894 -DE/DX = 0.0 ! ! R10 R(5,6) 1.4023 -DE/DX = 0.0 ! ! R11 R(5,9) 1.0894 -DE/DX = 0.0 ! ! R12 R(6,10) 1.0884 -DE/DX = 0.0 ! ! R13 R(11,12) 1.4464 -DE/DX = 0.0 ! ! R14 R(11,13) 1.4464 -DE/DX = 0.0 ! ! R15 R(11,14) 1.7796 -DE/DX = 0.0 ! ! R16 R(11,17) 1.7796 -DE/DX = 0.0 ! ! R17 R(14,15) 1.11 -DE/DX = 0.0 ! ! R18 R(14,16) 1.11 -DE/DX = 0.0 ! ! R19 R(17,18) 1.11 -DE/DX = 0.0 ! ! R20 R(17,19) 1.11 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.1301 -DE/DX = 0.0 ! ! A2 A(2,1,17) 115.4266 -DE/DX = 0.0 ! ! A3 A(6,1,17) 124.4433 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.1301 -DE/DX = 0.0 ! ! A5 A(1,2,14) 115.4264 -DE/DX = 0.0 ! ! A6 A(3,2,14) 124.4435 -DE/DX = 0.0 ! ! A7 A(2,3,4) 119.4017 -DE/DX = 0.0 ! ! A8 A(2,3,7) 120.4112 -DE/DX = 0.0 ! ! A9 A(4,3,7) 120.1871 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.4682 -DE/DX = 0.0 ! ! A11 A(3,4,8) 119.5385 -DE/DX = 0.0 ! ! A12 A(5,4,8) 119.9933 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.4682 -DE/DX = 0.0 ! ! A14 A(4,5,9) 119.9933 -DE/DX = 0.0 ! ! A15 A(6,5,9) 119.5385 -DE/DX = 0.0 ! ! A16 A(1,6,5) 119.4017 -DE/DX = 0.0 ! ! A17 A(1,6,10) 120.4113 -DE/DX = 0.0 ! ! A18 A(5,6,10) 120.187 -DE/DX = 0.0 ! ! A19 A(12,11,13) 118.8615 -DE/DX = 0.0 ! ! A20 A(12,11,14) 109.3603 -DE/DX = 0.0 ! ! A21 A(12,11,17) 109.3606 -DE/DX = 0.0 ! ! A22 A(13,11,14) 109.3607 -DE/DX = 0.0 ! ! A23 A(13,11,17) 109.361 -DE/DX = 0.0 ! ! A24 A(14,11,17) 98.6389 -DE/DX = 0.0 ! ! A25 A(2,14,11) 105.2538 -DE/DX = 0.0 ! ! A26 A(2,14,15) 111.5722 -DE/DX = 0.0 ! ! A27 A(2,14,16) 111.5722 -DE/DX = 0.0 ! ! A28 A(11,14,15) 112.2666 -DE/DX = 0.0 ! ! A29 A(11,14,16) 112.2665 -DE/DX = 0.0 ! ! A30 A(15,14,16) 104.0931 -DE/DX = 0.0 ! ! A31 A(1,17,11) 105.2543 -DE/DX = 0.0 ! ! A32 A(1,17,18) 111.5717 -DE/DX = 0.0 ! ! A33 A(1,17,19) 111.5718 -DE/DX = 0.0 ! ! A34 A(11,17,18) 112.2668 -DE/DX = 0.0 ! ! A35 A(11,17,19) 112.2671 -DE/DX = 0.0 ! ! A36 A(18,17,19) 104.0926 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.0001 -DE/DX = 0.0 ! ! D2 D(6,1,2,14) -180.0002 -DE/DX = 0.0 ! ! D3 D(17,1,2,3) -180.0001 -DE/DX = 0.0 ! ! D4 D(17,1,2,14) -0.0001 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.0001 -DE/DX = 0.0 ! ! D6 D(2,1,6,10) 180.0001 -DE/DX = 0.0 ! ! D7 D(17,1,6,5) 180.0001 -DE/DX = 0.0 ! ! D8 D(17,1,6,10) 0.0 -DE/DX = 0.0 ! ! D9 D(2,1,17,11) -0.0002 -DE/DX = 0.0 ! ! D10 D(2,1,17,18) 122.016 -DE/DX = 0.0 ! ! D11 D(2,1,17,19) -122.0167 -DE/DX = 0.0 ! ! D12 D(6,1,17,11) 179.9999 -DE/DX = 0.0 ! ! D13 D(6,1,17,18) -57.9839 -DE/DX = 0.0 ! ! D14 D(6,1,17,19) 57.9833 -DE/DX = 0.0 ! ! D15 D(1,2,3,4) 0.0001 -DE/DX = 0.0 ! ! D16 D(1,2,3,7) -180.0 -DE/DX = 0.0 ! ! D17 D(14,2,3,4) 180.0001 -DE/DX = 0.0 ! ! D18 D(14,2,3,7) 0.0001 -DE/DX = 0.0 ! ! D19 D(1,2,14,11) 0.0003 -DE/DX = 0.0 ! ! D20 D(1,2,14,15) 122.0162 -DE/DX = 0.0 ! ! D21 D(1,2,14,16) -122.0153 -DE/DX = 0.0 ! ! D22 D(3,2,14,11) -179.9997 -DE/DX = 0.0 ! ! D23 D(3,2,14,15) -57.9838 -DE/DX = 0.0 ! ! D24 D(3,2,14,16) 57.9847 -DE/DX = 0.0 ! ! D25 D(2,3,4,5) 0.0 -DE/DX = 0.0 ! ! D26 D(2,3,4,8) -180.0 -DE/DX = 0.0 ! ! D27 D(7,3,4,5) 180.0 -DE/DX = 0.0 ! ! D28 D(7,3,4,8) 0.0 -DE/DX = 0.0 ! ! D29 D(3,4,5,6) 0.0 -DE/DX = 0.0 ! ! D30 D(3,4,5,9) -180.0 -DE/DX = 0.0 ! ! D31 D(8,4,5,6) -180.0 -DE/DX = 0.0 ! ! D32 D(8,4,5,9) 0.0 -DE/DX = 0.0 ! ! D33 D(4,5,6,1) 0.0 -DE/DX = 0.0 ! ! D34 D(4,5,6,10) -180.0 -DE/DX = 0.0 ! ! D35 D(9,5,6,1) -180.0 -DE/DX = 0.0 ! ! D36 D(9,5,6,10) 0.0 -DE/DX = 0.0 ! ! D37 D(12,11,14,2) -114.1298 -DE/DX = 0.0 ! ! D38 D(12,11,14,15) 124.3051 -DE/DX = 0.0 ! ! D39 D(12,11,14,16) 7.4351 -DE/DX = 0.0 ! ! D40 D(13,11,14,2) 114.1296 -DE/DX = 0.0 ! ! D41 D(13,11,14,15) -7.4355 -DE/DX = 0.0 ! ! D42 D(13,11,14,16) -124.3055 -DE/DX = 0.0 ! ! D43 D(17,11,14,2) -0.0004 -DE/DX = 0.0 ! ! D44 D(17,11,14,15) -121.5654 -DE/DX = 0.0 ! ! D45 D(17,11,14,16) 121.5645 -DE/DX = 0.0 ! ! D46 D(12,11,17,1) 114.1295 -DE/DX = 0.0 ! ! D47 D(12,11,17,18) -7.4355 -DE/DX = 0.0 ! ! D48 D(12,11,17,19) -124.3054 -DE/DX = 0.0 ! ! D49 D(13,11,17,1) -114.1294 -DE/DX = 0.0 ! ! D50 D(13,11,17,18) 124.3057 -DE/DX = 0.0 ! ! D51 D(13,11,17,19) 7.4357 -DE/DX = 0.0 ! ! D52 D(14,11,17,1) 0.0003 -DE/DX = 0.0 ! ! D53 D(14,11,17,18) -121.5646 -DE/DX = 0.0 ! ! D54 D(14,11,17,19) 121.5655 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.720313 -2.781522 4.966486 2 6 0 -2.301092 -2.781575 4.966450 3 6 0 -1.601695 -1.576616 4.966576 4 6 0 -2.312717 -0.367902 4.966740 5 6 0 -3.708507 -0.367849 4.966777 6 6 0 -4.419619 -1.576510 4.966651 7 1 0 -0.513276 -1.571316 4.966548 8 1 0 -1.768081 0.575609 4.966839 9 1 0 -4.253072 0.575702 4.966906 10 1 0 -5.508038 -1.571128 4.966681 11 16 0 -3.010817 -5.287681 4.966160 12 8 0 -3.010814 -6.023456 6.211469 13 8 0 -3.010875 -6.023152 3.720680 14 6 0 -1.661196 -4.127723 4.966274 15 1 0 -0.991777 -4.261261 4.091035 16 1 0 -0.991744 -4.261474 5.841456 17 6 0 -4.360316 -4.127622 4.966340 18 1 0 -5.029742 -4.261309 5.841554 19 1 0 -5.029796 -4.261094 4.091135 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419221 0.000000 3 C 2.437281 1.393227 0.000000 4 C 2.794081 2.413701 1.402334 0.000000 5 C 2.413701 2.794081 2.428945 1.395790 0.000000 6 C 1.393227 2.437281 2.817924 2.428945 1.402334 7 H 3.427781 2.158938 1.088432 2.164762 3.414357 8 H 3.883495 3.399233 2.158647 1.089422 2.157630 9 H 3.399233 3.883495 3.415007 2.157630 1.089422 10 H 2.158938 3.427781 3.906347 3.414357 2.164762 11 S 2.604654 2.604665 3.969588 4.969061 4.969056 12 O 3.544504 3.544512 4.828018 5.832836 5.832831 13 O 3.544503 3.544511 4.828015 5.832833 5.832829 14 C 2.460127 1.490498 2.551801 3.815854 4.281137 15 H 3.225051 2.161048 2.888926 4.203568 4.827649 16 H 3.225046 2.161048 2.888931 4.203570 4.827647 17 C 1.490500 2.460131 3.757342 4.281140 3.815855 18 H 2.161046 3.225051 4.441247 4.827644 4.203561 19 H 2.161046 3.225055 4.441250 4.827644 4.203559 6 7 8 9 10 6 C 0.000000 7 H 3.906347 0.000000 8 H 3.415007 2.486730 0.000000 9 H 2.158647 4.312281 2.484991 0.000000 10 H 1.088432 4.994762 4.312280 2.486729 0.000000 11 S 3.969574 4.477620 5.993543 5.993535 4.477598 12 O 4.828005 5.254433 6.829432 6.829423 5.254412 13 O 4.828005 5.254429 6.829428 6.829422 5.254413 14 C 3.757338 2.802309 4.704547 5.370292 4.618915 15 H 4.441249 2.869022 4.976443 5.899102 5.329183 16 H 4.441244 2.869032 4.976447 5.899099 5.329175 17 C 2.551801 4.618919 5.370295 4.704547 2.802308 18 H 2.888919 5.329181 5.899096 4.976435 2.869015 19 H 2.888916 5.329185 5.899097 4.976432 2.869009 11 12 13 14 15 11 S 0.000000 12 O 1.446429 0.000000 13 O 1.446422 2.490789 0.000000 14 C 1.779601 2.639276 2.639278 0.000000 15 H 2.428149 3.417321 2.705214 1.109954 0.000000 16 H 2.428147 2.705204 3.417322 1.109955 1.750422 17 C 1.779574 2.639259 2.639260 2.699120 3.482970 18 H 2.428130 2.705193 3.417312 3.482968 4.401078 19 H 2.428132 3.417312 2.705204 3.482977 4.038020 16 17 18 19 16 H 0.000000 17 C 3.482962 0.000000 18 H 4.037998 1.109957 0.000000 19 H 4.401078 1.109956 1.750419 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 0.698629 -0.709606 -0.000104 2 6 0 0.698636 0.709615 -0.000068 3 6 0 1.903625 1.408961 -0.000193 4 6 0 3.112309 0.697888 -0.000357 5 6 0 3.112302 -0.697902 -0.000395 6 6 0 1.903611 -1.408964 -0.000268 7 1 0 1.908971 2.497380 -0.000166 8 1 0 4.055843 1.242483 -0.000456 9 1 0 4.055830 -1.242507 -0.000523 10 1 0 1.908947 -2.497383 -0.000298 11 16 0 -1.807500 -0.000003 0.000223 12 8 0 -2.543274 0.000031 -1.245086 13 8 0 -2.542971 -0.000030 1.245703 14 6 0 -0.647485 1.349569 0.000109 15 1 0 -0.780994 2.018993 0.875348 16 1 0 -0.781207 2.019026 -0.875074 17 6 0 -0.647498 -1.349552 0.000043 18 1 0 -0.781214 -2.018972 -0.875171 19 1 0 -0.780999 -2.019026 0.875247 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5275156 0.6758311 0.5999768 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.17793 -1.11935 -1.04470 -1.03177 -0.99816 Alpha occ. eigenvalues -- -0.91463 -0.89280 -0.79310 -0.76057 -0.72277 Alpha occ. eigenvalues -- -0.64534 -0.59844 -0.59574 -0.59535 -0.55559 Alpha occ. eigenvalues -- -0.54856 -0.53901 -0.53413 -0.52354 -0.52252 Alpha occ. eigenvalues -- -0.48035 -0.47608 -0.45928 -0.43302 -0.42816 Alpha occ. eigenvalues -- -0.42113 -0.40653 -0.37286 -0.36101 Alpha virt. eigenvalues -- -0.00755 -0.00747 0.02408 0.07691 0.09669 Alpha virt. eigenvalues -- 0.10709 0.12246 0.13356 0.13875 0.14559 Alpha virt. eigenvalues -- 0.15939 0.16282 0.16476 0.16962 0.17226 Alpha virt. eigenvalues -- 0.17725 0.18793 0.19785 0.20411 0.20669 Alpha virt. eigenvalues -- 0.20946 0.21151 0.21495 0.32221 0.32730 Alpha virt. eigenvalues -- 0.32960 0.34535 0.36205 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17793 -1.11935 -1.04470 -1.03177 -0.99816 1 1 C 1S 0.19727 0.37299 -0.00002 -0.23068 0.28945 2 1PX -0.06148 0.09868 0.00003 0.17686 0.02739 3 1PY 0.04080 0.06812 -0.00001 -0.04603 -0.20382 4 1PZ 0.00001 -0.00001 0.01281 -0.00002 -0.00001 5 2 C 1S 0.19727 0.37299 -0.00002 -0.23067 -0.28947 6 1PX -0.06148 0.09867 0.00003 0.17686 -0.02739 7 1PY -0.04081 -0.06813 0.00000 0.04604 -0.20382 8 1PZ 0.00001 -0.00001 0.01281 -0.00002 0.00000 9 3 C 1S 0.06677 0.33435 0.00002 0.13767 -0.38404 10 1PX -0.03215 -0.01607 0.00002 0.14982 0.05676 11 1PY -0.02939 -0.12999 -0.00001 -0.04887 0.00718 12 1PZ 0.00000 0.00000 0.00267 -0.00002 -0.00001 13 4 C 1S 0.03568 0.31603 0.00005 0.35828 -0.15495 14 1PX -0.02233 -0.11103 -0.00001 -0.02776 0.07835 15 1PY -0.00805 -0.06031 -0.00001 -0.07518 -0.11340 16 1PZ 0.00000 0.00001 0.00056 0.00000 -0.00001 17 5 C 1S 0.03568 0.31603 0.00005 0.35828 0.15497 18 1PX -0.02233 -0.11103 -0.00001 -0.02776 -0.07835 19 1PY 0.00805 0.06031 0.00001 0.07519 -0.11340 20 1PZ 0.00000 0.00001 0.00056 0.00001 0.00001 21 6 C 1S 0.06677 0.33435 0.00002 0.13766 0.38405 22 1PX -0.03215 -0.01607 0.00002 0.14982 -0.05675 23 1PY 0.02939 0.12999 0.00001 0.04887 0.00718 24 1PZ 0.00000 0.00001 0.00267 -0.00002 0.00001 25 7 H 1S 0.01992 0.09571 0.00001 0.03827 -0.17243 26 8 H 1S 0.00703 0.08880 0.00002 0.13349 -0.06549 27 9 H 1S 0.00703 0.08880 0.00002 0.13349 0.06549 28 10 H 1S 0.01992 0.09571 0.00001 0.03826 0.17243 29 11 S 1S 0.62024 -0.17510 -0.00001 0.05203 0.00000 30 1PX -0.05328 0.13037 0.00003 -0.25445 0.00000 31 1PY 0.00000 0.00000 -0.00001 0.00001 -0.12055 32 1PZ 0.00002 -0.00002 0.45512 -0.00002 0.00000 33 1D 0 0.04021 -0.02980 0.00003 0.04990 0.00000 34 1D+1 0.00000 0.00000 -0.09998 0.00002 0.00000 35 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 36 1D+2 0.01768 -0.00610 -0.00001 0.01160 0.00000 37 1D-2 0.00000 0.00000 0.00000 0.00000 -0.01981 38 12 O 1S 0.32664 -0.17535 -0.58717 0.24998 0.00000 39 1PX 0.12041 -0.03555 -0.13611 0.01080 0.00000 40 1PY -0.00001 0.00000 0.00000 0.00000 -0.02788 41 1PZ 0.20520 -0.09349 -0.15667 0.09963 0.00000 42 13 O 1S 0.32666 -0.17537 0.58722 0.24984 0.00000 43 1PX 0.12037 -0.03554 0.13607 0.01075 0.00000 44 1PY 0.00000 0.00000 0.00000 0.00000 -0.02788 45 1PZ -0.20524 0.09351 -0.15671 -0.09959 0.00000 46 14 C 1S 0.24853 0.08748 -0.00004 -0.28035 -0.30512 47 1PX -0.03784 0.09860 0.00000 -0.07436 -0.07722 48 1PY -0.10561 -0.02280 0.00001 0.06472 -0.02095 49 1PZ 0.00000 -0.00001 0.05005 0.00000 0.00001 50 15 H 1S 0.08547 0.02943 0.02105 -0.09919 -0.13855 51 16 H 1S 0.08547 0.02943 -0.02107 -0.09919 -0.13855 52 17 C 1S 0.24854 0.08748 -0.00004 -0.28037 0.30511 53 1PX -0.03784 0.09860 0.00000 -0.07436 0.07722 54 1PY 0.10561 0.02280 -0.00001 -0.06472 -0.02096 55 1PZ 0.00001 -0.00001 0.05005 0.00000 -0.00001 56 18 H 1S 0.08547 0.02943 -0.02107 -0.09920 0.13855 57 19 H 1S 0.08547 0.02943 0.02105 -0.09920 0.13855 6 7 8 9 10 O O O O O Eigenvalues -- -0.91463 -0.89280 -0.79310 -0.76057 -0.72277 1 1 C 1S 0.05264 -0.22494 -0.20016 0.24557 -0.06336 2 1PX -0.17189 -0.19153 0.07528 0.09796 0.11082 3 1PY -0.03519 -0.05677 -0.31935 -0.15747 0.09852 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1PZ 0.00002 -0.00002 -0.00001 0.00004 -0.00001 25 7 H 1S 0.12763 -0.05766 0.25066 -0.02972 0.02040 26 8 H 1S 0.12172 0.18155 -0.04465 0.21186 -0.08173 27 9 H 1S -0.12169 0.18157 -0.04464 -0.21186 -0.08174 28 10 H 1S -0.12763 -0.05765 0.25066 0.02973 0.02040 29 11 S 1S 0.00001 0.12761 0.02472 -0.00001 0.39208 30 1PX 0.00002 0.20991 0.00847 0.00000 0.12893 31 1PY -0.20754 0.00001 0.00000 0.21009 0.00000 32 1PZ -0.00001 -0.00002 0.00000 0.00001 -0.00002 33 1D 0 0.00000 -0.04121 -0.00724 0.00000 -0.01806 34 1D+1 0.00000 -0.00001 0.00000 0.00000 0.00000 35 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 36 1D+2 0.00000 -0.02025 -0.01689 0.00000 -0.00975 37 1D-2 -0.03247 0.00000 0.00000 0.02235 0.00000 38 12 O 1S -0.00002 -0.22329 -0.05093 0.00001 -0.38922 39 1PX 0.00000 0.03445 0.00710 0.00000 0.13484 40 1PY -0.05629 0.00000 0.00000 0.08296 0.00000 41 1PZ 0.00000 -0.03047 0.00385 0.00000 0.16289 42 13 O 1S -0.00002 -0.22329 -0.05093 0.00001 -0.38922 43 1PX 0.00000 0.03446 0.00710 0.00000 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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 31 32 33 34 35 31 1PY 0.67443 32 1PZ 0.00000 0.63877 33 1D 0 0.00000 0.00000 0.12833 34 1D+1 0.00000 0.00000 0.00000 0.09427 35 1D-1 0.00000 0.00000 0.00000 0.00000 0.05866 36 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 37 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 38 12 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 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 36 37 38 39 40 36 1D+2 0.01415 37 1D-2 0.00000 0.07360 38 12 O 1S 0.00000 0.00000 1.87845 39 1PX 0.00000 0.00000 0.00000 1.72632 40 1PY 0.00000 0.00000 0.00000 0.00000 1.83951 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 1.47988 42 13 O 1S 0.00000 1.87845 43 1PX 0.00000 0.00000 1.72642 44 1PY 0.00000 0.00000 0.00000 1.83950 45 1PZ 0.00000 0.00000 0.00000 0.00000 1.47979 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 1.14667 47 1PX 0.00000 1.15816 48 1PY 0.00000 0.00000 1.23312 49 1PZ 0.00000 0.00000 0.00000 1.25913 50 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.77288 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 0.77288 52 17 C 1S 0.00000 1.14667 53 1PX 0.00000 0.00000 1.15816 54 1PY 0.00000 0.00000 0.00000 1.23312 55 1PZ 0.00000 0.00000 0.00000 0.00000 1.25913 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 0.77287 57 19 H 1S 0.00000 0.77287 Gross orbital populations: 1 1 1 C 1S 1.08286 2 1PX 0.92100 3 1PY 0.94869 4 1PZ 1.00444 5 2 C 1S 1.08286 6 1PX 0.92101 7 1PY 0.94869 8 1PZ 1.00443 9 3 C 1S 1.10634 10 1PX 0.97272 11 1PY 1.07362 12 1PZ 1.01697 13 4 C 1S 1.10574 14 1PX 1.03959 15 1PY 0.99563 16 1PZ 0.99624 17 5 C 1S 1.10574 18 1PX 1.03959 19 1PY 0.99563 20 1PZ 0.99624 21 6 C 1S 1.10634 22 1PX 0.97272 23 1PY 1.07362 24 1PZ 1.01697 25 7 H 1S 0.84248 26 8 H 1S 0.84886 27 9 H 1S 0.84886 28 10 H 1S 0.84248 29 11 S 1S 1.21569 30 1PX 0.65773 31 1PY 0.67443 32 1PZ 0.63877 33 1D 0 0.12833 34 1D+1 0.09427 35 1D-1 0.05866 36 1D+2 0.01415 37 1D-2 0.07360 38 12 O 1S 1.87845 39 1PX 1.72632 40 1PY 1.83951 41 1PZ 1.47988 42 13 O 1S 1.87845 43 1PX 1.72642 44 1PY 1.83950 45 1PZ 1.47979 46 14 C 1S 1.14667 47 1PX 1.15816 48 1PY 1.23312 49 1PZ 1.25913 50 15 H 1S 0.77288 51 16 H 1S 0.77288 52 17 C 1S 1.14667 53 1PX 1.15816 54 1PY 1.23312 55 1PZ 1.25913 56 18 H 1S 0.77287 57 19 H 1S 0.77287 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.956995 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.956991 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.169650 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.137212 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.137214 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.169648 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 0.842478 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.848855 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.848855 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.842478 0.000000 0.000000 11 S 0.000000 0.000000 0.000000 0.000000 3.555639 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.924165 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 6.924159 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.797075 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.772878 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.772877 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.797082 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.772873 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 0.772874 Mulliken charges: 1 1 C 0.043005 2 C 0.043009 3 C -0.169650 4 C -0.137212 5 C -0.137214 6 C -0.169648 7 H 0.157522 8 H 0.151145 9 H 0.151145 10 H 0.157522 11 S 2.444361 12 O -0.924165 13 O -0.924159 14 C -0.797075 15 H 0.227122 16 H 0.227123 17 C -0.797082 18 H 0.227127 19 H 0.227126 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.043005 2 C 0.043009 3 C -0.012128 4 C 0.013933 5 C 0.013931 6 C -0.012127 11 S 2.444361 12 O -0.924165 13 O -0.924159 14 C -0.342830 17 C -0.342830 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.5825 Y= -0.0001 Z= -0.0006 Tot= 5.5825 N-N= 3.409524755391D+02 E-N=-6.097470988758D+02 KE=-3.445628152834D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.177927 -1.007950 2 O -1.119348 -1.081515 3 O -1.044702 -0.846540 4 O -1.031765 -0.986006 5 O -0.998164 -1.003179 6 O -0.914629 -0.917598 7 O -0.892800 -0.861521 8 O -0.793102 -0.778423 9 O -0.760571 -0.732008 10 O -0.722770 -0.650945 11 O -0.645342 -0.624180 12 O -0.598435 -0.585351 13 O -0.595739 -0.562591 14 O -0.595345 -0.506912 15 O -0.555590 -0.499036 16 O -0.548558 -0.543577 17 O -0.539011 -0.473639 18 O -0.534132 -0.487118 19 O -0.523544 -0.436747 20 O -0.522524 -0.393904 21 O -0.480346 -0.458395 22 O -0.476083 -0.442096 23 O -0.459284 -0.434127 24 O -0.433021 -0.302721 25 O -0.428163 -0.264088 26 O -0.421128 -0.258108 27 O -0.406533 -0.303785 28 O -0.372861 -0.395687 29 O -0.361013 -0.390394 30 V -0.007554 -0.287263 31 V -0.007471 -0.285219 32 V 0.024078 -0.191601 33 V 0.076914 -0.243509 34 V 0.096689 -0.192219 35 V 0.107085 -0.157825 36 V 0.122462 -0.172111 37 V 0.133564 -0.123930 38 V 0.138748 -0.114760 39 V 0.145586 -0.223737 40 V 0.159395 -0.193470 41 V 0.162822 -0.175638 42 V 0.164763 -0.183475 43 V 0.169618 -0.270385 44 V 0.172264 -0.200696 45 V 0.177254 -0.212124 46 V 0.187929 -0.248192 47 V 0.197846 -0.259586 48 V 0.204111 -0.266044 49 V 0.206691 -0.257924 50 V 0.209460 -0.234423 51 V 0.211513 -0.228984 52 V 0.214946 -0.200655 53 V 0.322212 -0.117599 54 V 0.327302 -0.116748 55 V 0.329597 -0.111697 56 V 0.345349 -0.076466 57 V 0.362047 -0.039381 Total kinetic energy from orbitals=-3.445628152834D+01 1|1| IMPERIAL COLLEGE-CHWS-272|FOpt|RPM6|ZDO|C8H8O2S1|VL915|21-Feb-201 8|0||# opt=calcfc freq pm6 geom=connectivity integral=grid=ultrafine p op=full gfprint||Title Card Required||0,1|C,-3.7203128917,-2.781521530 6,4.9664863797|C,-2.3010922427,-2.7815749389,4.9664501709|C,-1.6016951 042,-1.5766158554,4.9665760154|C,-2.3127168383,-0.3679018266,4.9667401 104|C,-3.7085067845,-0.3678493438,4.9667774959|C,-4.4196194832,-1.5765 099273,4.966650894|H,-0.5132758417,-1.5713164741,4.9665482538|H,-1.768 0808879,0.5756088038,4.9668390648|H,-4.2530718355,0.5757021679,4.96690 60071|H,-5.5080383009,-1.5711279083,4.9666806004|S,-3.0108171068,-5.28 76810516,4.9661599732|O,-3.0108135242,-6.0234555392,6.2114688217|O,-3. 0108750148,-6.0231516737,3.7206798921|C,-1.6611957197,-4.1277234969,4. 9662737464|H,-0.9917765659,-4.2612605655,4.0910345756|H,-0.9917442342, -4.2614740519,5.8414564894|C,-4.3603160012,-4.1276221387,4.9663399303| H,-5.0297423684,-4.2613091962,5.8415540583|H,-5.0297964143,-4.26109405 32,4.0911353604||Version=EM64W-G09RevD.01|State=1-A|HF=-0.1016452|RMSD =4.757e-009|RMSF=1.437e-005|Dipole=0.0000474,2.1963282,0.000226|PG=C01 [X(C8H8O2S1)]||@ A SUCCESSFUL PURSUIT OF SCIENCE MAKES A MAN THE BENEFACTOR OF ALL MANKIND OF EVERY AGE. -- JOSEPH PRIESTLEY, "EXPERIMENTS AND OBSERVATIONS ON DIFFERENT KINDS OF AIR", 1774 Job cpu time: 0 days 0 hours 0 minutes 16.0 seconds. File lengths (MBytes): RWF= 28 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Feb 21 10:25:25 2018. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,29=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; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\exercise 3\cheletropic\product\minimum PM6.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-3.7203128917,-2.7815215306,4.9664863797 C,0,-2.3010922427,-2.7815749389,4.9664501709 C,0,-1.6016951042,-1.5766158554,4.9665760154 C,0,-2.3127168383,-0.3679018266,4.9667401104 C,0,-3.7085067845,-0.3678493438,4.9667774959 C,0,-4.4196194832,-1.5765099273,4.966650894 H,0,-0.5132758417,-1.5713164741,4.9665482538 H,0,-1.7680808879,0.5756088038,4.9668390648 H,0,-4.2530718355,0.5757021679,4.9669060071 H,0,-5.5080383009,-1.5711279083,4.9666806004 S,0,-3.0108171068,-5.2876810516,4.9661599732 O,0,-3.0108135242,-6.0234555392,6.2114688217 O,0,-3.0108750148,-6.0231516737,3.7206798921 C,0,-1.6611957197,-4.1277234969,4.9662737464 H,0,-0.9917765659,-4.2612605655,4.0910345756 H,0,-0.9917442342,-4.2614740519,5.8414564894 C,0,-4.3603160012,-4.1276221387,4.9663399303 H,0,-5.0297423684,-4.2613091962,5.8415540583 H,0,-5.0297964143,-4.2610940532,4.0911353604 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4192 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3932 calculate D2E/DX2 analytically ! ! R3 R(1,17) 1.4905 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.3932 calculate D2E/DX2 analytically ! ! R5 R(2,14) 1.4905 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4023 calculate D2E/DX2 analytically ! ! R7 R(3,7) 1.0884 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.3958 calculate D2E/DX2 analytically ! ! R9 R(4,8) 1.0894 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.4023 calculate D2E/DX2 analytically ! ! R11 R(5,9) 1.0894 calculate D2E/DX2 analytically ! ! R12 R(6,10) 1.0884 calculate D2E/DX2 analytically ! ! R13 R(11,12) 1.4464 calculate D2E/DX2 analytically ! ! R14 R(11,13) 1.4464 calculate D2E/DX2 analytically ! ! R15 R(11,14) 1.7796 calculate D2E/DX2 analytically ! ! R16 R(11,17) 1.7796 calculate D2E/DX2 analytically ! ! R17 R(14,15) 1.11 calculate D2E/DX2 analytically ! ! R18 R(14,16) 1.11 calculate D2E/DX2 analytically ! ! R19 R(17,18) 1.11 calculate D2E/DX2 analytically ! ! R20 R(17,19) 1.11 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.1301 calculate D2E/DX2 analytically ! ! A2 A(2,1,17) 115.4266 calculate D2E/DX2 analytically ! ! A3 A(6,1,17) 124.4433 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 120.1301 calculate D2E/DX2 analytically ! ! A5 A(1,2,14) 115.4264 calculate D2E/DX2 analytically ! ! A6 A(3,2,14) 124.4435 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 119.4017 calculate D2E/DX2 analytically ! ! A8 A(2,3,7) 120.4112 calculate D2E/DX2 analytically ! ! A9 A(4,3,7) 120.1871 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 120.4682 calculate D2E/DX2 analytically ! ! A11 A(3,4,8) 119.5385 calculate D2E/DX2 analytically ! ! A12 A(5,4,8) 119.9933 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 120.4682 calculate D2E/DX2 analytically ! ! A14 A(4,5,9) 119.9933 calculate D2E/DX2 analytically ! ! A15 A(6,5,9) 119.5385 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 119.4017 calculate D2E/DX2 analytically ! ! A17 A(1,6,10) 120.4113 calculate D2E/DX2 analytically ! ! A18 A(5,6,10) 120.187 calculate D2E/DX2 analytically ! ! A19 A(12,11,13) 118.8615 calculate D2E/DX2 analytically ! ! A20 A(12,11,14) 109.3603 calculate D2E/DX2 analytically ! ! A21 A(12,11,17) 109.3606 calculate D2E/DX2 analytically ! ! A22 A(13,11,14) 109.3607 calculate D2E/DX2 analytically ! ! A23 A(13,11,17) 109.361 calculate D2E/DX2 analytically ! ! A24 A(14,11,17) 98.6389 calculate D2E/DX2 analytically ! ! A25 A(2,14,11) 105.2538 calculate D2E/DX2 analytically ! ! A26 A(2,14,15) 111.5722 calculate D2E/DX2 analytically ! ! A27 A(2,14,16) 111.5722 calculate D2E/DX2 analytically ! ! A28 A(11,14,15) 112.2666 calculate D2E/DX2 analytically ! ! A29 A(11,14,16) 112.2665 calculate D2E/DX2 analytically ! ! A30 A(15,14,16) 104.0931 calculate D2E/DX2 analytically ! ! A31 A(1,17,11) 105.2543 calculate D2E/DX2 analytically ! ! A32 A(1,17,18) 111.5717 calculate D2E/DX2 analytically ! ! A33 A(1,17,19) 111.5718 calculate D2E/DX2 analytically ! ! A34 A(11,17,18) 112.2668 calculate D2E/DX2 analytically ! ! A35 A(11,17,19) 112.2671 calculate D2E/DX2 analytically ! ! A36 A(18,17,19) 104.0926 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -0.0001 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,14) 179.9998 calculate D2E/DX2 analytically ! ! D3 D(17,1,2,3) 179.9999 calculate D2E/DX2 analytically ! ! D4 D(17,1,2,14) -0.0001 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 0.0001 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,10) -179.9999 calculate D2E/DX2 analytically ! ! D7 D(17,1,6,5) -179.9999 calculate D2E/DX2 analytically ! ! D8 D(17,1,6,10) 0.0 calculate D2E/DX2 analytically ! ! D9 D(2,1,17,11) -0.0002 calculate D2E/DX2 analytically ! ! D10 D(2,1,17,18) 122.016 calculate D2E/DX2 analytically ! ! D11 D(2,1,17,19) -122.0167 calculate D2E/DX2 analytically ! ! D12 D(6,1,17,11) 179.9999 calculate D2E/DX2 analytically ! ! D13 D(6,1,17,18) -57.9839 calculate D2E/DX2 analytically ! ! D14 D(6,1,17,19) 57.9833 calculate D2E/DX2 analytically ! ! D15 D(1,2,3,4) 0.0001 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,7) -180.0 calculate D2E/DX2 analytically ! ! D17 D(14,2,3,4) -179.9999 calculate D2E/DX2 analytically ! ! D18 D(14,2,3,7) 0.0001 calculate D2E/DX2 analytically ! ! D19 D(1,2,14,11) 0.0003 calculate D2E/DX2 analytically ! ! D20 D(1,2,14,15) 122.0162 calculate D2E/DX2 analytically ! ! D21 D(1,2,14,16) -122.0153 calculate D2E/DX2 analytically ! ! D22 D(3,2,14,11) -179.9997 calculate D2E/DX2 analytically ! ! D23 D(3,2,14,15) -57.9838 calculate D2E/DX2 analytically ! ! D24 D(3,2,14,16) 57.9847 calculate D2E/DX2 analytically ! ! D25 D(2,3,4,5) 0.0 calculate D2E/DX2 analytically ! ! D26 D(2,3,4,8) 180.0 calculate D2E/DX2 analytically ! ! D27 D(7,3,4,5) -180.0 calculate D2E/DX2 analytically ! ! D28 D(7,3,4,8) 0.0 calculate D2E/DX2 analytically ! ! D29 D(3,4,5,6) 0.0 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) 0.0 calculate D2E/DX2 analytically ! ! D34 D(4,5,6,10) -180.0 calculate D2E/DX2 analytically ! ! D35 D(9,5,6,1) 180.0 calculate D2E/DX2 analytically ! ! D36 D(9,5,6,10) 0.0 calculate D2E/DX2 analytically ! ! D37 D(12,11,14,2) -114.1298 calculate D2E/DX2 analytically ! ! D38 D(12,11,14,15) 124.3051 calculate D2E/DX2 analytically ! ! D39 D(12,11,14,16) 7.4351 calculate D2E/DX2 analytically ! ! D40 D(13,11,14,2) 114.1296 calculate D2E/DX2 analytically ! ! D41 D(13,11,14,15) -7.4355 calculate D2E/DX2 analytically ! ! D42 D(13,11,14,16) -124.3055 calculate D2E/DX2 analytically ! ! D43 D(17,11,14,2) -0.0004 calculate D2E/DX2 analytically ! ! D44 D(17,11,14,15) -121.5654 calculate D2E/DX2 analytically ! ! D45 D(17,11,14,16) 121.5645 calculate D2E/DX2 analytically ! ! D46 D(12,11,17,1) 114.1295 calculate D2E/DX2 analytically ! ! D47 D(12,11,17,18) -7.4355 calculate D2E/DX2 analytically ! ! D48 D(12,11,17,19) -124.3054 calculate D2E/DX2 analytically ! ! D49 D(13,11,17,1) -114.1294 calculate D2E/DX2 analytically ! ! D50 D(13,11,17,18) 124.3057 calculate D2E/DX2 analytically ! ! D51 D(13,11,17,19) 7.4357 calculate D2E/DX2 analytically ! ! D52 D(14,11,17,1) 0.0003 calculate D2E/DX2 analytically ! ! D53 D(14,11,17,18) -121.5646 calculate D2E/DX2 analytically ! ! D54 D(14,11,17,19) 121.5655 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. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.720313 -2.781522 4.966486 2 6 0 -2.301092 -2.781575 4.966450 3 6 0 -1.601695 -1.576616 4.966576 4 6 0 -2.312717 -0.367902 4.966740 5 6 0 -3.708507 -0.367849 4.966777 6 6 0 -4.419619 -1.576510 4.966651 7 1 0 -0.513276 -1.571316 4.966548 8 1 0 -1.768081 0.575609 4.966839 9 1 0 -4.253072 0.575702 4.966906 10 1 0 -5.508038 -1.571128 4.966681 11 16 0 -3.010817 -5.287681 4.966160 12 8 0 -3.010814 -6.023456 6.211469 13 8 0 -3.010875 -6.023152 3.720680 14 6 0 -1.661196 -4.127723 4.966274 15 1 0 -0.991777 -4.261261 4.091035 16 1 0 -0.991744 -4.261474 5.841456 17 6 0 -4.360316 -4.127622 4.966340 18 1 0 -5.029742 -4.261309 5.841554 19 1 0 -5.029796 -4.261094 4.091135 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419221 0.000000 3 C 2.437281 1.393227 0.000000 4 C 2.794081 2.413701 1.402334 0.000000 5 C 2.413701 2.794081 2.428945 1.395790 0.000000 6 C 1.393227 2.437281 2.817924 2.428945 1.402334 7 H 3.427781 2.158938 1.088432 2.164762 3.414357 8 H 3.883495 3.399233 2.158647 1.089422 2.157630 9 H 3.399233 3.883495 3.415007 2.157630 1.089422 10 H 2.158938 3.427781 3.906347 3.414357 2.164762 11 S 2.604654 2.604665 3.969588 4.969061 4.969056 12 O 3.544504 3.544512 4.828018 5.832836 5.832831 13 O 3.544503 3.544511 4.828015 5.832833 5.832829 14 C 2.460127 1.490498 2.551801 3.815854 4.281137 15 H 3.225051 2.161048 2.888926 4.203568 4.827649 16 H 3.225046 2.161048 2.888931 4.203570 4.827647 17 C 1.490500 2.460131 3.757342 4.281140 3.815855 18 H 2.161046 3.225051 4.441247 4.827644 4.203561 19 H 2.161046 3.225055 4.441250 4.827644 4.203559 6 7 8 9 10 6 C 0.000000 7 H 3.906347 0.000000 8 H 3.415007 2.486730 0.000000 9 H 2.158647 4.312281 2.484991 0.000000 10 H 1.088432 4.994762 4.312280 2.486729 0.000000 11 S 3.969574 4.477620 5.993543 5.993535 4.477598 12 O 4.828005 5.254433 6.829432 6.829423 5.254412 13 O 4.828005 5.254429 6.829428 6.829422 5.254413 14 C 3.757338 2.802309 4.704547 5.370292 4.618915 15 H 4.441249 2.869022 4.976443 5.899102 5.329183 16 H 4.441244 2.869032 4.976447 5.899099 5.329175 17 C 2.551801 4.618919 5.370295 4.704547 2.802308 18 H 2.888919 5.329181 5.899096 4.976435 2.869015 19 H 2.888916 5.329185 5.899097 4.976432 2.869009 11 12 13 14 15 11 S 0.000000 12 O 1.446429 0.000000 13 O 1.446422 2.490789 0.000000 14 C 1.779601 2.639276 2.639278 0.000000 15 H 2.428149 3.417321 2.705214 1.109954 0.000000 16 H 2.428147 2.705204 3.417322 1.109955 1.750422 17 C 1.779574 2.639259 2.639260 2.699120 3.482970 18 H 2.428130 2.705193 3.417312 3.482968 4.401078 19 H 2.428132 3.417312 2.705204 3.482977 4.038020 16 17 18 19 16 H 0.000000 17 C 3.482962 0.000000 18 H 4.037998 1.109957 0.000000 19 H 4.401078 1.109956 1.750419 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 0.698629 -0.709606 -0.000104 2 6 0 0.698636 0.709615 -0.000068 3 6 0 1.903625 1.408961 -0.000193 4 6 0 3.112309 0.697888 -0.000357 5 6 0 3.112302 -0.697902 -0.000395 6 6 0 1.903611 -1.408964 -0.000268 7 1 0 1.908971 2.497380 -0.000166 8 1 0 4.055843 1.242483 -0.000456 9 1 0 4.055830 -1.242507 -0.000523 10 1 0 1.908947 -2.497383 -0.000298 11 16 0 -1.807500 -0.000003 0.000223 12 8 0 -2.543274 0.000031 -1.245086 13 8 0 -2.542971 -0.000030 1.245703 14 6 0 -0.647485 1.349569 0.000109 15 1 0 -0.780994 2.018993 0.875348 16 1 0 -0.781207 2.019026 -0.875074 17 6 0 -0.647498 -1.349552 0.000043 18 1 0 -0.781214 -2.018972 -0.875171 19 1 0 -0.780999 -2.019026 0.875247 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5275156 0.6758311 0.5999768 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 1.320218297234 -1.340960615209 -0.000196043209 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 1.320231415358 1.340977735334 -0.000127618616 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 3.597330284435 2.662549956347 -0.000365430212 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 5.881411633786 1.318816476225 -0.000675524778 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 5.881398649542 -1.318844262973 -0.000746173227 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 3.597304017725 -2.662555386697 -0.000506930258 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 3.607432126459 4.719363852678 -0.000312968426 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 7.664432092792 2.347953445505 -0.000862521476 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 7.664408837358 -2.347998891420 -0.000989024176 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 3.607387097073 -4.719369300749 -0.000563067250 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 -3.415679825036 -0.000006501480 0.000420775584 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 -4.806092100648 0.000059393700 -2.352871898859 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 -4.805517882907 -0.000056831135 2.354037032809 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 -1.223569270554 2.550315089478 0.000205775434 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 -1.475863965483 3.815344687855 1.654168109020 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 -1.476267393728 3.815405802946 -1.653649925114 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 -1.223594626081 -2.550283045884 0.000080705972 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 -1.476280345533 -3.815304802082 -1.653834303541 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 -1.475873788584 -3.815406951306 1.653977653373 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 340.9524755391 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: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\exercise 3\cheletropic\product\minimum PM6.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) = -0.101645185449 A.U. after 2 cycles NFock= 1 Conv=0.64D-09 -V/T= 0.9971 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=2.38D-01 Max=3.88D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=4.49D-02 Max=4.75D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=7.58D-03 Max=7.00D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=1.77D-03 Max=1.59D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=5.88D-04 Max=4.66D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=1.53D-04 Max=1.32D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 56 RMS=2.83D-05 Max=3.40D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 47 RMS=7.01D-06 Max=7.12D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 27 RMS=1.09D-06 Max=8.01D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 10 RMS=1.41D-07 Max=9.80D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.82D-08 Max=1.08D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.42D-09 Max=1.64D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. Isotropic polarizability for W= 0.000000 81.58 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 -- -1.17793 -1.11935 -1.04470 -1.03177 -0.99816 Alpha occ. eigenvalues -- -0.91463 -0.89280 -0.79310 -0.76057 -0.72277 Alpha occ. eigenvalues -- -0.64534 -0.59844 -0.59574 -0.59535 -0.55559 Alpha occ. eigenvalues -- -0.54856 -0.53901 -0.53413 -0.52354 -0.52252 Alpha occ. eigenvalues -- -0.48035 -0.47608 -0.45928 -0.43302 -0.42816 Alpha occ. eigenvalues -- -0.42113 -0.40653 -0.37286 -0.36101 Alpha virt. eigenvalues -- -0.00755 -0.00747 0.02408 0.07691 0.09669 Alpha virt. eigenvalues -- 0.10709 0.12246 0.13356 0.13875 0.14559 Alpha virt. eigenvalues -- 0.15939 0.16282 0.16476 0.16962 0.17226 Alpha virt. eigenvalues -- 0.17725 0.18793 0.19785 0.20411 0.20669 Alpha virt. eigenvalues -- 0.20946 0.21151 0.21495 0.32221 0.32730 Alpha virt. eigenvalues -- 0.32960 0.34535 0.36205 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17793 -1.11935 -1.04470 -1.03177 -0.99816 1 1 C 1S 0.19727 0.37299 -0.00002 -0.23068 0.28945 2 1PX -0.06148 0.09868 0.00003 0.17686 0.02739 3 1PY 0.04080 0.06812 -0.00001 -0.04603 -0.20382 4 1PZ 0.00001 -0.00001 0.01281 -0.00002 -0.00001 5 2 C 1S 0.19727 0.37299 -0.00002 -0.23067 -0.28947 6 1PX -0.06148 0.09867 0.00003 0.17686 -0.02739 7 1PY -0.04081 -0.06813 0.00000 0.04604 -0.20382 8 1PZ 0.00001 -0.00001 0.01281 -0.00002 0.00000 9 3 C 1S 0.06677 0.33435 0.00002 0.13767 -0.38404 10 1PX -0.03215 -0.01607 0.00002 0.14982 0.05676 11 1PY -0.02939 -0.12999 -0.00001 -0.04887 0.00718 12 1PZ 0.00000 0.00000 0.00267 -0.00002 -0.00001 13 4 C 1S 0.03568 0.31603 0.00005 0.35828 -0.15495 14 1PX -0.02233 -0.11103 -0.00001 -0.02776 0.07835 15 1PY -0.00805 -0.06031 -0.00001 -0.07518 -0.11340 16 1PZ 0.00000 0.00001 0.00056 0.00000 -0.00001 17 5 C 1S 0.03568 0.31603 0.00005 0.35828 0.15497 18 1PX -0.02233 -0.11103 -0.00001 -0.02776 -0.07835 19 1PY 0.00805 0.06031 0.00001 0.07519 -0.11340 20 1PZ 0.00000 0.00001 0.00056 0.00001 0.00001 21 6 C 1S 0.06677 0.33435 0.00002 0.13766 0.38405 22 1PX -0.03215 -0.01607 0.00002 0.14982 -0.05675 23 1PY 0.02939 0.12999 0.00001 0.04887 0.00718 24 1PZ 0.00000 0.00001 0.00267 -0.00002 0.00001 25 7 H 1S 0.01992 0.09571 0.00001 0.03827 -0.17243 26 8 H 1S 0.00703 0.08880 0.00002 0.13349 -0.06549 27 9 H 1S 0.00703 0.08880 0.00002 0.13349 0.06549 28 10 H 1S 0.01992 0.09571 0.00001 0.03826 0.17243 29 11 S 1S 0.62024 -0.17510 -0.00001 0.05203 0.00000 30 1PX -0.05328 0.13037 0.00003 -0.25445 0.00000 31 1PY 0.00000 0.00000 -0.00001 0.00001 -0.12055 32 1PZ 0.00002 -0.00002 0.45512 -0.00002 0.00000 33 1D 0 0.04021 -0.02980 0.00003 0.04990 0.00000 34 1D+1 0.00000 0.00000 -0.09998 0.00002 0.00000 35 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 36 1D+2 0.01768 -0.00610 -0.00001 0.01160 0.00000 37 1D-2 0.00000 0.00000 0.00000 0.00000 -0.01981 38 12 O 1S 0.32664 -0.17535 -0.58717 0.24998 0.00000 39 1PX 0.12041 -0.03555 -0.13611 0.01080 0.00000 40 1PY -0.00001 0.00000 0.00000 0.00000 -0.02788 41 1PZ 0.20520 -0.09349 -0.15667 0.09963 0.00000 42 13 O 1S 0.32666 -0.17537 0.58722 0.24984 0.00000 43 1PX 0.12037 -0.03554 0.13607 0.01075 0.00000 44 1PY 0.00000 0.00000 0.00000 0.00000 -0.02788 45 1PZ -0.20524 0.09351 -0.15671 -0.09959 0.00000 46 14 C 1S 0.24853 0.08748 -0.00004 -0.28035 -0.30512 47 1PX -0.03784 0.09860 0.00000 -0.07436 -0.07722 48 1PY -0.10561 -0.02280 0.00001 0.06472 -0.02095 49 1PZ 0.00000 -0.00001 0.05005 0.00000 0.00001 50 15 H 1S 0.08547 0.02943 0.02105 -0.09919 -0.13855 51 16 H 1S 0.08547 0.02943 -0.02107 -0.09919 -0.13855 52 17 C 1S 0.24854 0.08748 -0.00004 -0.28037 0.30511 53 1PX -0.03784 0.09860 0.00000 -0.07436 0.07722 54 1PY 0.10561 0.02280 -0.00001 -0.06472 -0.02096 55 1PZ 0.00001 -0.00001 0.05005 0.00000 -0.00001 56 18 H 1S 0.08547 0.02943 -0.02107 -0.09920 0.13855 57 19 H 1S 0.08547 0.02943 0.02105 -0.09920 0.13855 6 7 8 9 10 O O O O O Eigenvalues -- -0.91463 -0.89280 -0.79310 -0.76057 -0.72277 1 1 C 1S 0.05264 -0.22494 -0.20016 0.24557 -0.06336 2 1PX -0.17189 -0.19153 0.07528 0.09796 0.11082 3 1PY -0.03519 -0.05677 -0.31935 -0.15747 0.09852 4 1PZ 0.00002 0.00002 -0.00002 -0.00002 -0.00001 5 2 C 1S -0.05268 -0.22493 -0.20015 -0.24558 -0.06338 6 1PX 0.17187 -0.19155 0.07528 -0.09797 0.11081 7 1PY -0.03518 0.05678 0.31936 -0.15746 -0.09852 8 1PZ -0.00002 0.00002 0.00000 0.00001 -0.00002 9 3 C 1S 0.29562 -0.16079 0.30734 -0.07736 0.08782 10 1PX 0.13206 0.17528 0.02060 0.32332 0.06185 11 1PY -0.00996 0.02236 0.18923 0.00583 -0.02921 12 1PZ -0.00002 -0.00002 0.00000 -0.00004 -0.00001 13 4 C 1S 0.24120 0.32268 -0.09271 0.28159 -0.06362 14 1PX -0.06918 0.14488 -0.11905 0.05311 -0.14104 15 1PY 0.16978 -0.12248 0.19273 0.18929 0.07429 16 1PZ 0.00001 -0.00002 0.00002 0.00000 0.00002 17 5 C 1S -0.24115 0.32271 -0.09271 -0.28159 -0.06364 18 1PX 0.06920 0.14488 -0.11905 -0.05310 -0.14105 19 1PY 0.16980 0.12246 -0.19274 0.18929 -0.07428 20 1PZ 0.00000 -0.00001 0.00001 0.00001 0.00002 21 6 C 1S -0.29564 -0.16075 0.30734 0.07737 0.08783 22 1PX -0.13203 0.17530 0.02061 -0.32332 0.06184 23 1PY -0.00996 -0.02236 -0.18923 0.00582 0.02921 24 1PZ 0.00002 -0.00002 -0.00001 0.00004 -0.00001 25 7 H 1S 0.12763 -0.05766 0.25066 -0.02972 0.02040 26 8 H 1S 0.12172 0.18155 -0.04465 0.21186 -0.08173 27 9 H 1S -0.12169 0.18157 -0.04464 -0.21186 -0.08174 28 10 H 1S -0.12763 -0.05765 0.25066 0.02973 0.02040 29 11 S 1S 0.00001 0.12761 0.02472 -0.00001 0.39208 30 1PX 0.00002 0.20991 0.00847 0.00000 0.12893 31 1PY -0.20754 0.00001 0.00000 0.21009 0.00000 32 1PZ -0.00001 -0.00002 0.00000 0.00001 -0.00002 33 1D 0 0.00000 -0.04121 -0.00724 0.00000 -0.01806 34 1D+1 0.00000 -0.00001 0.00000 0.00000 0.00000 35 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 36 1D+2 0.00000 -0.02025 -0.01689 0.00000 -0.00975 37 1D-2 -0.03247 0.00000 0.00000 0.02235 0.00000 38 12 O 1S -0.00002 -0.22329 -0.05093 0.00001 -0.38922 39 1PX 0.00000 0.03445 0.00710 0.00000 0.13484 40 1PY -0.05629 0.00000 0.00000 0.08296 0.00000 41 1PZ 0.00000 -0.03047 0.00385 0.00000 0.16289 42 13 O 1S -0.00002 -0.22329 -0.05093 0.00001 -0.38922 43 1PX 0.00000 0.03446 0.00710 0.00000 0.13480 44 1PY -0.05629 0.00000 0.00000 0.08296 0.00001 45 1PZ 0.00000 0.03046 -0.00386 0.00000 -0.16292 46 14 C 1S -0.38421 0.24472 0.16191 0.17560 -0.14974 47 1PX 0.02040 -0.09927 -0.06432 -0.20998 -0.18814 48 1PY -0.02813 -0.01703 0.16501 0.04848 -0.22164 49 1PZ 0.00000 0.00001 0.00001 0.00003 0.00002 50 15 H 1S -0.17966 0.10675 0.13436 0.11081 -0.13510 51 16 H 1S -0.17966 0.10675 0.13436 0.11081 -0.13510 52 17 C 1S 0.38424 0.24467 0.16191 -0.17558 -0.14975 53 1PX -0.02042 -0.09927 -0.06433 0.20999 -0.18813 54 1PY -0.02813 0.01703 -0.16501 0.04846 0.22166 55 1PZ 0.00000 0.00001 0.00000 -0.00002 0.00003 56 18 H 1S 0.17968 0.10673 0.13436 -0.11079 -0.13511 57 19 H 1S 0.17968 0.10673 0.13436 -0.11079 -0.13511 11 12 13 14 15 O O O O O Eigenvalues -- -0.64534 -0.59844 -0.59574 -0.59535 -0.55559 1 1 C 1S 0.06704 0.18957 0.00002 -0.09026 0.10921 2 1PX -0.20886 -0.16465 0.00007 -0.14148 0.15256 3 1PY 0.02677 -0.08511 -0.00005 0.17984 -0.01108 4 1PZ 0.00003 0.00002 0.27425 0.00009 -0.00002 5 2 C 1S 0.06703 -0.18958 0.00003 -0.09025 -0.10921 6 1PX -0.20885 0.16464 0.00007 -0.14148 -0.15254 7 1PY -0.02676 -0.08512 0.00004 -0.17983 -0.01107 8 1PZ 0.00002 -0.00002 0.27425 0.00008 0.00002 9 3 C 1S 0.07110 0.18957 -0.00001 0.02935 -0.02304 10 1PX 0.06022 -0.00754 -0.00007 0.33086 0.04595 11 1PY 0.29967 0.21578 0.00001 -0.06104 0.37267 12 1PZ 0.00000 0.00001 0.14017 0.00000 0.00000 13 4 C 1S 0.02046 -0.19510 0.00000 -0.00061 -0.05041 14 1PX 0.23822 -0.16059 0.00010 -0.31849 0.12779 15 1PY 0.24114 -0.10136 -0.00004 0.15400 0.00228 16 1PZ -0.00002 0.00002 0.08118 0.00006 -0.00002 17 5 C 1S 0.02046 0.19510 0.00000 -0.00061 0.05041 18 1PX 0.23822 0.16057 0.00009 -0.31850 -0.12777 19 1PY -0.24114 -0.10136 0.00004 -0.15399 0.00229 20 1PZ -0.00004 -0.00002 0.08118 0.00006 0.00002 21 6 C 1S 0.07110 -0.18957 0.00000 0.02935 0.02305 22 1PX 0.06022 0.00756 -0.00007 0.33086 -0.04597 23 1PY -0.29967 0.21578 -0.00002 0.06103 0.37267 24 1PZ -0.00002 0.00001 0.14017 0.00000 0.00002 25 7 H 1S 0.22662 0.24503 0.00000 -0.02681 0.25634 26 8 H 1S 0.22355 -0.22920 0.00004 -0.13611 0.05305 27 9 H 1S 0.22355 0.22919 0.00003 -0.13612 -0.05305 28 10 H 1S 0.22662 -0.24503 0.00001 -0.02680 -0.25634 29 11 S 1S -0.00400 0.00000 0.00002 -0.09693 0.00000 30 1PX 0.05858 0.00000 -0.00004 0.22274 0.00001 31 1PY 0.00000 0.22149 -0.00001 -0.00001 -0.34354 32 1PZ -0.00001 0.00001 0.16704 0.00002 -0.00001 33 1D 0 0.00334 0.00000 0.00000 -0.01831 0.00000 34 1D+1 0.00000 0.00000 0.02437 0.00001 0.00000 35 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 36 1D+2 0.02079 0.00000 0.00001 -0.01945 0.00000 37 1D-2 0.00000 -0.00581 0.00000 0.00000 -0.00292 38 12 O 1S 0.04988 0.00001 0.18779 0.21685 0.00001 39 1PX 0.00498 0.00000 -0.17029 -0.00467 0.00000 40 1PY 0.00000 0.16436 0.00000 0.00000 -0.28706 41 1PZ -0.03616 0.00000 -0.08906 -0.28216 -0.00002 42 13 O 1S 0.04988 0.00000 -0.18790 0.21675 0.00001 43 1PX 0.00499 0.00000 0.17028 -0.00452 0.00000 44 1PY 0.00000 0.16436 0.00000 -0.00001 -0.28707 45 1PZ 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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 6.924159 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.797075 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.772878 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.772877 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.797082 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.772873 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 0.772874 Mulliken charges: 1 1 C 0.043005 2 C 0.043009 3 C -0.169650 4 C -0.137212 5 C -0.137214 6 C -0.169648 7 H 0.157522 8 H 0.151145 9 H 0.151145 10 H 0.157522 11 S 2.444361 12 O -0.924165 13 O -0.924159 14 C -0.797075 15 H 0.227122 16 H 0.227123 17 C -0.797082 18 H 0.227127 19 H 0.227126 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.043005 2 C 0.043009 3 C -0.012128 4 C 0.013933 5 C 0.013931 6 C -0.012127 11 S 2.444361 12 O -0.924165 13 O -0.924159 14 C -0.342830 17 C -0.342830 APT charges: 1 1 C 0.135101 2 C 0.135103 3 C -0.190064 4 C -0.187361 5 C -0.187370 6 C -0.190057 7 H 0.187803 8 H 0.190318 9 H 0.190318 10 H 0.187802 11 S 3.461443 12 O -1.257613 13 O -1.257615 14 C -1.152505 15 H 0.271824 16 H 0.271824 17 C -1.152526 18 H 0.271829 19 H 0.271830 Sum of APT charges = 0.00008 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.135101 2 C 0.135103 3 C -0.002261 4 C 0.002958 5 C 0.002948 6 C -0.002255 11 S 3.461443 12 O -1.257613 13 O -1.257615 14 C -0.608857 17 C -0.608867 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.5825 Y= -0.0001 Z= -0.0006 Tot= 5.5825 N-N= 3.409524755391D+02 E-N=-6.097470988752D+02 KE=-3.445628152311D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.177927 -1.007950 2 O -1.119348 -1.081515 3 O -1.044702 -0.846540 4 O -1.031765 -0.986006 5 O -0.998164 -1.003179 6 O -0.914629 -0.917598 7 O -0.892800 -0.861521 8 O -0.793102 -0.778423 9 O -0.760571 -0.732008 10 O -0.722770 -0.650945 11 O -0.645342 -0.624180 12 O -0.598435 -0.585351 13 O -0.595739 -0.562591 14 O -0.595345 -0.506912 15 O -0.555590 -0.499036 16 O -0.548558 -0.543577 17 O -0.539011 -0.473639 18 O -0.534132 -0.487118 19 O -0.523544 -0.436747 20 O -0.522524 -0.393904 21 O -0.480346 -0.458395 22 O -0.476083 -0.442096 23 O -0.459284 -0.434127 24 O -0.433021 -0.302721 25 O -0.428163 -0.264088 26 O -0.421128 -0.258108 27 O -0.406533 -0.303785 28 O -0.372861 -0.395687 29 O -0.361013 -0.390394 30 V -0.007554 -0.287263 31 V -0.007471 -0.285219 32 V 0.024078 -0.191601 33 V 0.076914 -0.243509 34 V 0.096689 -0.192219 35 V 0.107085 -0.157825 36 V 0.122462 -0.172111 37 V 0.133564 -0.123930 38 V 0.138748 -0.114760 39 V 0.145586 -0.223737 40 V 0.159395 -0.193470 41 V 0.162822 -0.175638 42 V 0.164763 -0.183475 43 V 0.169618 -0.270385 44 V 0.172264 -0.200696 45 V 0.177254 -0.212124 46 V 0.187929 -0.248192 47 V 0.197846 -0.259586 48 V 0.204111 -0.266044 49 V 0.206691 -0.257924 50 V 0.209460 -0.234423 51 V 0.211513 -0.228984 52 V 0.214946 -0.200655 53 V 0.322212 -0.117599 54 V 0.327302 -0.116748 55 V 0.329597 -0.111697 56 V 0.345349 -0.076466 57 V 0.362047 -0.039381 Total kinetic energy from orbitals=-3.445628152311D+01 Exact polarizability: 112.855 0.000 89.455 -0.008 0.001 42.432 Approx polarizability: 83.519 0.000 79.044 -0.006 0.001 32.956 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 --- -1.2352 -0.0952 -0.0094 0.3648 1.7723 2.0896 Low frequencies --- 51.6373 127.8520 230.4033 Diagonal vibrational polarizability: 47.8195758 41.0233039 108.6463363 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 -- 51.6372 127.8520 230.4033 Red. masses -- 5.0484 3.8469 3.5033 Frc consts -- 0.0079 0.0370 0.1096 IR Inten -- 7.7799 0.0000 12.2133 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.11 0.00 0.00 -0.04 0.00 0.00 0.20 2 6 0.00 0.00 -0.11 0.00 0.00 0.04 0.00 0.00 0.20 3 6 0.00 0.00 0.03 0.00 0.00 0.22 0.00 0.00 0.16 4 6 0.00 0.00 0.17 0.00 0.00 0.15 0.00 0.00 -0.16 5 6 0.00 0.00 0.17 0.00 0.00 -0.15 0.00 0.00 -0.16 6 6 0.00 0.00 0.03 0.00 0.00 -0.22 0.00 0.00 0.16 7 1 0.00 0.00 0.03 0.00 0.00 0.39 0.00 0.00 0.27 8 1 0.00 0.00 0.28 0.00 0.00 0.29 0.00 0.00 -0.41 9 1 0.00 0.00 0.28 0.00 0.00 -0.29 0.00 0.00 -0.41 10 1 0.00 0.00 0.03 0.00 0.00 -0.39 0.00 0.00 0.27 11 16 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.06 12 8 -0.23 0.00 0.13 0.00 -0.18 0.00 -0.08 0.00 -0.01 13 8 0.23 0.00 0.13 0.00 0.18 0.00 0.08 0.00 -0.01 14 6 0.00 0.00 -0.22 0.00 0.00 -0.12 0.00 0.00 -0.07 15 1 -0.01 0.14 -0.33 -0.07 0.13 -0.23 -0.15 0.13 -0.19 16 1 0.01 -0.14 -0.33 0.07 -0.13 -0.23 0.15 -0.13 -0.19 17 6 0.00 0.00 -0.22 0.00 0.00 0.12 0.00 0.00 -0.07 18 1 0.01 0.14 -0.33 -0.07 -0.13 0.23 0.15 0.13 -0.19 19 1 -0.01 -0.14 -0.33 0.07 0.13 0.23 -0.15 -0.13 -0.19 4 5 6 A A A Frequencies -- 263.4180 298.7430 299.2859 Red. masses -- 3.2578 10.8266 5.8770 Frc consts -- 0.1332 0.5693 0.3102 IR Inten -- 0.0000 13.1165 20.9338 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.03 -0.17 -0.01 0.00 -0.03 0.25 0.00 2 6 0.00 0.00 -0.03 -0.17 0.01 0.00 0.03 0.25 0.00 3 6 0.00 0.00 0.02 -0.21 0.03 0.00 0.16 0.04 0.00 4 6 0.00 0.00 0.04 -0.24 0.00 0.00 0.07 -0.16 0.00 5 6 0.00 0.00 -0.04 -0.24 0.00 0.00 -0.07 -0.16 0.00 6 6 0.00 0.00 -0.02 -0.21 -0.03 0.00 -0.16 0.04 0.00 7 1 0.00 0.00 0.03 -0.21 0.03 0.00 0.37 0.04 0.00 8 1 0.00 0.00 0.09 -0.23 -0.02 0.00 0.14 -0.28 0.00 9 1 0.00 0.00 -0.09 -0.22 0.02 0.00 -0.14 -0.28 0.00 10 1 0.00 0.00 -0.03 -0.21 -0.03 0.00 -0.38 0.04 0.00 11 16 0.00 0.00 0.00 0.14 0.00 0.00 0.00 0.01 0.00 12 8 0.00 0.22 0.00 0.42 0.00 -0.16 0.00 -0.23 0.00 13 8 0.00 -0.22 0.00 0.42 0.00 0.16 0.00 -0.23 0.00 14 6 0.00 0.00 -0.18 -0.08 0.12 0.00 -0.05 0.16 0.00 15 1 -0.03 0.24 -0.38 -0.10 0.11 0.00 -0.10 0.13 0.00 16 1 0.03 -0.24 -0.38 -0.10 0.11 0.00 -0.10 0.13 0.00 17 6 0.00 0.00 0.18 -0.08 -0.12 0.00 0.05 0.16 0.00 18 1 -0.03 -0.24 0.38 -0.10 -0.11 0.00 0.10 0.13 0.00 19 1 0.03 0.24 0.38 -0.10 -0.11 0.00 0.10 0.13 0.00 7 8 9 A A A Frequencies -- 324.9817 404.0068 450.0077 Red. masses -- 2.6819 2.5576 6.7350 Frc consts -- 0.1669 0.2460 0.8036 IR Inten -- 7.9698 14.2564 151.1743 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 0.00 0.00 0.20 0.02 -0.18 0.00 2 6 0.00 0.00 -0.01 0.00 0.00 0.20 -0.02 -0.18 0.00 3 6 0.00 0.00 0.01 0.00 0.00 -0.17 -0.11 -0.08 0.00 4 6 0.00 0.00 -0.01 0.00 0.00 0.05 -0.05 0.05 0.00 5 6 0.00 0.00 -0.01 0.00 0.00 0.05 0.05 0.05 0.00 6 6 0.00 0.00 0.01 0.00 0.00 -0.17 0.11 -0.08 0.00 7 1 0.00 0.00 0.03 0.00 0.00 -0.57 -0.23 -0.08 0.00 8 1 0.00 0.00 -0.04 0.00 0.00 0.12 -0.11 0.15 0.00 9 1 0.00 0.00 -0.04 0.00 0.00 0.12 0.11 0.15 0.00 10 1 0.00 0.00 0.03 0.00 0.00 -0.57 0.23 -0.08 0.00 11 16 0.00 0.00 0.12 0.00 0.00 -0.01 0.00 0.27 0.00 12 8 0.17 0.00 0.02 -0.02 0.00 -0.01 0.00 -0.23 0.00 13 8 -0.17 0.00 0.02 0.02 0.00 -0.01 0.00 -0.23 0.00 14 6 0.00 0.00 -0.11 0.00 0.00 0.00 0.09 0.13 0.00 15 1 0.01 0.30 -0.36 -0.13 0.12 -0.12 0.30 0.17 0.00 16 1 -0.01 -0.30 -0.36 0.13 -0.12 -0.12 0.30 0.17 0.00 17 6 0.00 0.00 -0.11 0.00 0.00 0.00 -0.09 0.13 0.00 18 1 -0.01 0.30 -0.36 0.13 0.12 -0.12 -0.30 0.17 0.00 19 1 0.01 -0.30 -0.36 -0.13 -0.12 -0.12 -0.30 0.17 0.00 10 11 12 A A A Frequencies -- 454.9746 495.8834 535.1880 Red. masses -- 2.3523 12.6015 6.0899 Frc consts -- 0.2869 1.8257 1.0277 IR Inten -- 0.0000 151.6499 0.4653 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.13 0.01 -0.01 0.00 -0.22 -0.05 0.00 2 6 0.00 0.00 -0.13 0.01 0.01 0.00 0.22 -0.05 0.00 3 6 0.00 0.00 -0.09 -0.13 0.16 0.00 0.18 0.10 0.00 4 6 0.00 0.00 0.19 -0.25 0.00 0.00 0.20 0.17 0.00 5 6 0.00 0.00 -0.19 -0.25 0.00 0.00 -0.20 0.17 0.00 6 6 0.00 0.00 0.09 -0.13 -0.16 0.00 -0.18 0.10 0.00 7 1 0.00 0.00 -0.20 -0.14 0.15 0.00 0.04 0.10 0.00 8 1 0.00 0.00 0.56 -0.19 -0.09 0.00 0.28 0.00 0.00 9 1 0.00 0.00 -0.56 -0.19 0.09 0.00 -0.28 0.00 0.00 10 1 0.00 0.00 0.20 -0.14 -0.15 0.00 -0.04 0.10 0.00 11 16 0.00 0.00 0.00 0.36 0.00 0.00 0.00 -0.01 0.00 12 8 0.00 0.00 0.00 -0.17 0.00 0.36 0.00 -0.06 0.00 13 8 0.00 0.00 0.00 -0.17 0.00 -0.36 0.00 -0.06 0.00 14 6 0.00 0.00 0.00 0.12 0.12 0.00 0.23 -0.11 0.00 15 1 0.10 -0.13 0.13 0.09 0.15 -0.02 0.27 -0.12 0.01 16 1 -0.10 0.13 0.13 0.09 0.15 0.02 0.27 -0.12 -0.01 17 6 0.00 0.00 0.00 0.12 -0.12 0.00 -0.23 -0.11 0.00 18 1 0.10 0.13 -0.13 0.09 -0.15 0.02 -0.27 -0.12 0.01 19 1 -0.10 -0.13 -0.13 0.09 -0.15 -0.02 -0.27 -0.12 -0.01 13 14 15 A A A Frequencies -- 586.9460 637.9861 796.5569 Red. masses -- 6.5188 2.5559 1.1837 Frc consts -- 1.3232 0.6129 0.4425 IR Inten -- 22.9779 0.0000 43.7182 Atom AN X Y Z X Y Z X Y Z 1 6 0.18 0.00 0.00 0.00 0.00 0.23 0.00 0.00 -0.02 2 6 0.18 0.00 0.00 0.00 0.00 -0.23 0.00 0.00 -0.02 3 6 0.00 0.31 0.00 0.00 0.00 0.10 0.00 0.00 0.05 4 6 -0.20 0.02 0.00 0.00 0.00 -0.08 0.00 0.00 0.06 5 6 -0.20 -0.02 0.00 0.00 0.00 0.08 0.00 0.00 0.06 6 6 0.00 -0.31 0.00 0.00 0.00 -0.10 0.00 0.00 0.05 7 1 -0.01 0.29 0.00 0.00 0.00 0.41 0.00 0.00 -0.39 8 1 -0.08 -0.17 0.00 0.00 0.00 -0.23 0.00 0.00 -0.56 9 1 -0.08 0.17 0.00 0.00 0.00 0.23 0.00 0.00 -0.56 10 1 -0.01 -0.29 0.00 0.00 0.00 -0.41 0.00 0.00 -0.39 11 16 -0.10 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.01 0.00 -0.09 0.00 0.01 0.00 0.01 0.00 0.01 13 8 0.01 0.00 0.09 0.00 -0.01 0.00 -0.01 0.00 0.01 14 6 0.11 -0.20 0.00 0.00 0.00 -0.06 0.00 0.00 -0.04 15 1 0.16 -0.21 0.02 0.18 -0.22 0.15 0.06 -0.09 0.06 16 1 0.16 -0.21 -0.02 -0.18 0.22 0.15 -0.06 0.09 0.06 17 6 0.11 0.20 0.00 0.00 0.00 0.06 0.00 0.00 -0.04 18 1 0.16 0.21 -0.02 0.18 0.22 -0.15 -0.06 -0.09 0.06 19 1 0.16 0.21 0.02 -0.18 -0.22 -0.15 0.06 0.09 0.06 16 17 18 A A A Frequencies -- 797.7918 824.6072 849.9395 Red. masses -- 4.5352 5.8589 6.3755 Frc consts -- 1.7007 2.3473 2.7136 IR Inten -- 38.4738 12.0627 198.6038 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.00 0.09 -0.05 0.00 0.00 0.02 0.00 2 6 0.01 0.01 0.00 -0.09 -0.05 0.00 0.00 0.02 0.00 3 6 0.03 0.06 0.00 0.05 -0.24 0.00 0.05 0.01 0.00 4 6 -0.03 0.01 0.00 0.28 0.17 0.00 0.08 0.01 0.00 5 6 -0.03 -0.01 0.00 -0.28 0.17 0.00 -0.08 0.01 0.00 6 6 0.03 -0.06 0.00 -0.05 -0.24 0.00 -0.05 0.01 0.00 7 1 0.04 0.06 0.00 -0.15 -0.22 0.00 0.10 0.01 0.00 8 1 0.01 -0.06 0.00 0.30 0.08 0.00 0.13 -0.09 0.00 9 1 0.01 0.06 0.00 -0.30 0.08 0.00 -0.13 -0.09 0.00 10 1 0.04 -0.06 0.00 0.15 -0.22 0.00 -0.10 0.01 0.00 11 16 -0.12 0.00 0.00 0.00 -0.05 0.00 0.00 0.25 0.00 12 8 -0.04 0.00 -0.07 0.00 0.02 0.00 0.00 -0.02 0.00 13 8 -0.04 0.00 0.07 0.00 0.02 0.00 0.00 -0.02 0.00 14 6 0.15 0.32 0.00 -0.13 0.14 0.00 -0.24 -0.30 0.00 15 1 0.26 0.32 -0.02 -0.20 0.13 -0.02 -0.25 -0.27 0.03 16 1 0.26 0.32 0.02 -0.20 0.13 0.02 -0.25 -0.27 -0.03 17 6 0.15 -0.32 0.00 0.13 0.14 0.00 0.24 -0.30 0.00 18 1 0.26 -0.32 0.02 0.20 0.13 -0.02 0.25 -0.27 0.03 19 1 0.26 -0.32 -0.02 0.20 0.13 0.02 0.25 -0.27 -0.03 19 20 21 A A A Frequencies -- 874.6552 885.0699 900.2177 Red. masses -- 1.4864 2.9398 1.8406 Frc consts -- 0.6700 1.3568 0.8788 IR Inten -- 0.0000 11.7878 61.7129 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.06 0.03 -0.11 0.00 0.00 0.00 0.05 2 6 0.00 0.00 -0.06 0.03 0.11 0.00 0.00 0.00 0.05 3 6 0.00 0.00 -0.06 0.08 0.17 0.00 0.00 0.00 0.02 4 6 0.00 0.00 -0.03 0.06 0.00 0.00 0.00 0.00 -0.05 5 6 0.00 0.00 0.03 0.06 0.00 0.00 0.00 0.00 -0.05 6 6 0.00 0.00 0.06 0.08 -0.17 0.00 0.00 0.00 0.02 7 1 0.00 0.00 0.42 0.26 0.16 0.00 0.00 0.00 -0.07 8 1 0.00 0.00 0.18 0.13 -0.10 0.00 0.00 0.00 0.29 9 1 0.00 0.00 -0.18 0.13 0.10 0.00 0.00 0.00 0.29 10 1 0.00 0.00 -0.42 0.26 -0.16 0.00 0.00 0.00 -0.07 11 16 0.00 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.00 12 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.06 0.00 0.06 13 8 0.00 0.01 0.00 0.00 0.00 0.00 -0.06 0.00 0.06 14 6 0.00 0.00 0.12 -0.17 0.08 0.00 0.00 0.00 -0.15 15 1 0.07 0.32 -0.16 -0.37 0.08 -0.03 -0.06 -0.39 0.18 16 1 -0.07 -0.32 -0.16 -0.37 0.08 0.03 0.06 0.39 0.18 17 6 0.00 0.00 -0.12 -0.17 -0.08 0.00 0.00 0.00 -0.15 18 1 0.07 -0.32 0.16 -0.37 -0.08 0.03 0.06 -0.39 0.18 19 1 -0.07 0.32 0.16 -0.37 -0.08 -0.03 -0.06 0.39 0.18 22 23 24 A A A Frequencies -- 913.2452 956.4895 983.6316 Red. masses -- 1.4437 1.4839 1.6450 Frc consts -- 0.7094 0.7999 0.9378 IR Inten -- 0.0000 1.9751 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.07 0.00 0.00 0.03 0.00 0.00 0.01 2 6 0.00 0.00 0.07 0.00 0.00 0.03 0.00 0.00 -0.01 3 6 0.00 0.00 -0.09 0.00 0.00 -0.11 0.00 0.00 0.08 4 6 0.00 0.00 -0.05 0.00 0.00 0.07 0.00 0.00 -0.15 5 6 0.00 0.00 0.05 0.00 0.00 0.07 0.00 0.00 0.15 6 6 0.00 0.00 0.09 0.00 0.00 -0.11 0.00 0.00 -0.08 7 1 0.00 0.00 0.47 0.00 0.00 0.52 0.00 0.00 -0.32 8 1 0.00 0.00 0.32 0.00 0.00 -0.36 0.00 0.00 0.60 9 1 0.00 0.00 -0.32 0.00 0.00 -0.36 0.00 0.00 -0.60 10 1 0.00 0.00 -0.47 0.00 0.00 0.52 0.00 0.00 0.32 11 16 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 12 8 0.00 0.01 0.00 0.02 0.00 0.03 0.00 0.00 0.00 13 8 0.00 -0.01 0.00 -0.02 0.00 0.03 0.00 0.00 0.00 14 6 0.00 0.00 -0.07 0.00 0.00 -0.03 0.00 0.00 0.00 15 1 -0.16 -0.21 0.09 -0.17 -0.10 0.03 0.07 0.02 0.00 16 1 0.16 0.21 0.09 0.17 0.10 0.03 -0.07 -0.02 0.00 17 6 0.00 0.00 0.07 0.00 0.00 -0.03 0.00 0.00 0.00 18 1 -0.16 0.21 -0.09 0.17 -0.10 0.03 0.07 -0.02 0.00 19 1 0.16 -0.21 -0.09 -0.17 0.10 0.03 -0.07 0.02 0.00 25 26 27 A A A Frequencies -- 1028.4904 1036.1079 1052.4447 Red. masses -- 15.6021 1.2136 1.1908 Frc consts -- 9.7237 0.7676 0.7771 IR Inten -- 438.3440 93.1758 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.05 0.00 0.00 0.00 -0.06 0.00 0.00 -0.08 2 6 -0.03 -0.05 0.00 0.00 0.00 -0.06 0.00 0.00 0.08 3 6 0.08 0.04 0.00 0.00 0.00 0.03 0.00 0.00 -0.02 4 6 -0.01 0.06 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 5 6 -0.01 -0.06 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 6 6 0.08 -0.04 0.00 0.00 0.00 0.03 0.00 0.00 0.02 7 1 -0.03 0.04 0.00 0.00 0.00 -0.16 0.00 0.00 0.08 8 1 0.10 -0.14 0.00 0.00 0.00 0.02 0.00 0.00 0.00 9 1 0.10 0.14 0.00 0.00 0.00 0.02 0.00 0.00 0.00 10 1 -0.03 -0.04 0.00 0.00 0.00 -0.16 0.00 0.00 -0.08 11 16 -0.35 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 12 8 0.32 0.00 0.50 0.02 0.00 0.03 0.00 0.00 0.00 13 8 0.32 0.00 -0.50 -0.02 0.00 0.03 0.00 0.00 0.00 14 6 -0.03 0.03 0.00 0.00 0.00 0.04 0.00 0.00 -0.04 15 1 0.11 -0.07 0.05 -0.48 0.00 -0.05 0.49 0.02 0.04 16 1 0.11 -0.07 -0.05 0.48 0.00 -0.05 -0.49 -0.02 0.04 17 6 -0.03 -0.03 0.00 0.00 0.00 0.04 0.00 0.00 0.04 18 1 0.11 0.07 -0.05 0.48 0.00 -0.05 0.49 -0.02 -0.04 19 1 0.11 0.07 0.05 -0.48 0.00 -0.05 -0.49 0.02 -0.04 28 29 30 A A A Frequencies -- 1076.2493 1136.9402 1146.4783 Red. masses -- 3.4496 1.4859 1.5237 Frc consts -- 2.3542 1.1316 1.1800 IR Inten -- 76.9706 16.4689 7.7184 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.18 0.00 -0.02 0.01 0.00 0.02 0.09 0.00 2 6 -0.06 -0.18 0.00 -0.02 -0.01 0.00 -0.02 0.09 0.00 3 6 0.18 0.01 0.00 0.06 -0.07 0.00 0.01 -0.10 0.00 4 6 -0.06 0.18 0.00 -0.10 -0.05 0.00 -0.01 0.03 0.00 5 6 -0.06 -0.18 0.00 -0.10 0.05 0.00 0.01 0.03 0.00 6 6 0.18 -0.01 0.00 0.06 0.07 0.00 -0.01 -0.10 0.00 7 1 -0.49 0.02 0.00 0.55 -0.07 0.00 0.37 -0.09 0.00 8 1 0.23 -0.31 0.00 0.11 -0.40 0.00 -0.27 0.48 0.00 9 1 0.23 0.31 0.00 0.11 0.40 0.00 0.27 0.48 0.00 10 1 -0.49 -0.02 0.00 0.55 0.07 0.00 -0.37 -0.09 0.00 11 16 0.04 0.00 0.00 0.01 0.00 0.00 0.00 0.01 0.00 12 8 -0.02 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 13 8 -0.02 0.00 0.03 0.00 0.00 0.00 0.00 0.00 0.00 14 6 -0.07 0.01 0.00 0.00 -0.01 0.00 0.05 -0.04 0.00 15 1 0.00 0.03 -0.01 0.03 0.01 -0.01 0.08 -0.08 0.05 16 1 0.00 0.03 0.01 0.03 0.01 0.01 0.08 -0.08 -0.05 17 6 -0.07 -0.01 0.00 0.00 0.01 0.00 -0.05 -0.04 0.00 18 1 0.00 -0.03 0.01 0.03 -0.01 0.01 -0.08 -0.08 0.05 19 1 0.00 -0.03 -0.01 0.03 -0.01 -0.01 -0.08 -0.08 -0.05 31 32 33 A A A Frequencies -- 1185.7288 1204.2460 1209.1214 Red. masses -- 6.3965 1.1306 1.1624 Frc consts -- 5.2986 0.9660 1.0013 IR Inten -- 627.6775 130.4838 30.0462 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.02 0.01 0.00 -0.01 0.01 0.00 2 6 0.00 0.00 0.00 0.02 0.01 0.00 -0.01 -0.01 0.00 3 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.02 0.00 4 6 0.00 0.00 0.00 -0.01 -0.01 0.00 0.01 0.02 0.00 5 6 0.00 0.00 0.00 0.01 -0.01 0.00 0.01 -0.02 0.00 6 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.02 0.00 7 1 0.00 0.00 0.01 -0.24 -0.01 0.00 0.11 0.01 0.00 8 1 0.00 0.00 0.00 -0.02 0.02 0.00 -0.07 0.16 0.00 9 1 0.00 0.00 0.00 0.02 0.02 0.00 -0.07 -0.16 0.00 10 1 0.00 0.00 0.01 0.24 -0.01 0.00 0.11 -0.01 0.00 11 16 0.00 0.00 0.30 0.00 0.01 0.00 0.00 0.00 0.00 12 8 -0.14 0.00 -0.26 0.00 0.00 0.00 0.00 0.00 0.00 13 8 0.14 0.00 -0.26 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 -0.07 0.04 0.06 0.00 -0.05 -0.06 0.00 15 1 -0.33 -0.26 0.09 -0.18 -0.34 0.26 0.19 0.34 -0.27 16 1 0.33 0.26 0.09 -0.18 -0.34 -0.26 0.19 0.34 0.27 17 6 0.00 0.00 -0.07 -0.04 0.06 0.00 -0.05 0.06 0.00 18 1 0.33 -0.26 0.09 0.18 -0.34 0.26 0.19 -0.35 0.27 19 1 -0.33 0.26 0.09 0.18 -0.34 -0.26 0.19 -0.35 -0.27 34 35 36 A A A Frequencies -- 1219.2787 1232.4519 1246.4909 Red. masses -- 1.1971 1.2288 1.3702 Frc consts -- 1.0485 1.0997 1.2543 IR Inten -- 56.0133 119.0188 292.0544 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 -0.03 0.00 -0.02 0.03 0.00 -0.03 -0.03 0.00 2 6 0.07 -0.03 0.00 -0.02 -0.03 0.00 -0.03 0.03 0.00 3 6 0.03 0.00 0.00 0.05 0.02 0.00 -0.05 0.04 0.00 4 6 -0.02 -0.01 0.00 -0.02 0.05 0.00 0.06 -0.02 0.00 5 6 0.02 -0.01 0.00 -0.02 -0.05 0.00 0.06 0.02 0.00 6 6 -0.03 0.00 0.00 0.05 -0.02 0.00 -0.05 -0.04 0.00 7 1 -0.05 0.00 0.00 0.31 0.02 0.00 -0.05 0.04 0.00 8 1 -0.15 0.22 0.00 -0.25 0.44 0.00 0.21 -0.26 0.00 9 1 0.15 0.22 0.00 -0.25 -0.44 0.00 0.21 0.26 0.00 10 1 0.05 0.00 0.00 0.31 -0.02 0.00 -0.05 -0.04 0.00 11 16 0.00 0.01 0.00 0.01 0.00 0.00 0.02 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 0.04 0.00 0.00 -0.04 0.03 0.00 -0.08 0.00 0.00 15 1 -0.39 0.15 -0.18 0.14 -0.16 0.16 0.39 -0.09 0.15 16 1 -0.39 0.15 0.18 0.14 -0.16 -0.16 0.39 -0.09 -0.15 17 6 -0.04 0.00 0.00 -0.04 -0.03 0.00 -0.08 0.00 0.00 18 1 0.39 0.15 -0.18 0.14 0.16 -0.16 0.39 0.09 -0.15 19 1 0.39 0.15 0.18 0.14 0.16 0.16 0.39 0.09 0.15 37 38 39 A A A Frequencies -- 1256.1665 1288.6746 1374.3912 Red. masses -- 1.9372 1.5792 3.9668 Frc consts -- 1.8011 1.5452 4.4148 IR Inten -- 51.8978 0.2500 58.1438 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.14 0.00 0.07 0.00 0.00 0.22 -0.01 0.00 2 6 -0.06 0.14 0.00 -0.07 0.00 0.00 0.22 0.01 0.00 3 6 -0.02 -0.05 0.00 -0.07 -0.01 0.00 0.09 -0.10 0.00 4 6 0.01 -0.01 0.00 -0.01 0.05 0.00 -0.11 -0.17 0.00 5 6 -0.01 -0.01 0.00 0.01 0.05 0.00 -0.11 0.17 0.00 6 6 0.02 -0.05 0.00 0.07 -0.01 0.00 0.09 0.10 0.00 7 1 -0.62 -0.04 0.00 0.42 -0.01 0.00 -0.48 -0.09 0.00 8 1 0.06 -0.11 0.00 0.24 -0.38 0.00 -0.25 0.10 0.00 9 1 -0.06 -0.11 0.00 -0.24 -0.38 0.00 -0.25 -0.10 0.00 10 1 0.62 -0.04 0.00 -0.42 -0.01 0.00 -0.48 0.09 0.00 11 16 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 12 8 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.01 13 8 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 14 6 0.09 -0.08 0.00 0.11 -0.02 0.00 -0.16 0.05 0.00 15 1 0.03 0.11 -0.13 -0.22 -0.04 -0.02 0.15 0.04 0.04 16 1 0.03 0.11 0.13 -0.22 -0.04 0.02 0.15 0.04 -0.04 17 6 -0.09 -0.08 0.00 -0.11 -0.02 0.00 -0.16 -0.05 0.00 18 1 -0.03 0.11 -0.13 0.22 -0.04 -0.02 0.15 -0.04 -0.04 19 1 -0.03 0.11 0.13 0.22 -0.04 0.02 0.15 -0.04 0.04 40 41 42 A A A Frequencies -- 1498.3940 1519.2373 1641.9966 Red. masses -- 5.1525 5.5966 10.3474 Frc consts -- 6.8158 7.6107 16.4371 IR Inten -- 6.2175 78.4422 0.7450 Atom AN X Y Z X Y Z X Y Z 1 6 -0.21 0.07 0.00 0.22 0.29 0.00 0.21 -0.34 0.00 2 6 0.21 0.07 0.00 0.22 -0.29 0.00 0.21 0.34 0.00 3 6 0.07 -0.19 0.00 -0.23 -0.01 0.00 -0.07 -0.21 0.00 4 6 -0.25 0.17 0.00 0.06 0.07 0.00 -0.11 0.45 0.00 5 6 0.25 0.17 0.00 0.06 -0.07 0.00 -0.11 -0.45 0.00 6 6 -0.07 -0.19 0.00 -0.23 0.01 0.00 -0.07 0.21 0.00 7 1 -0.01 -0.16 0.00 0.46 -0.03 0.00 0.08 -0.12 0.00 8 1 0.17 -0.50 0.00 0.16 -0.14 0.00 0.15 -0.11 0.00 9 1 -0.17 -0.50 0.00 0.16 0.14 0.00 0.15 0.11 0.00 10 1 0.01 -0.16 0.00 0.46 0.03 0.00 0.08 0.12 0.00 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 -0.08 0.01 0.00 -0.08 0.07 0.00 -0.05 0.00 0.00 15 1 0.05 0.03 -0.01 -0.13 0.02 -0.02 0.09 0.02 0.02 16 1 0.05 0.03 0.01 -0.13 0.02 0.02 0.09 0.02 -0.02 17 6 0.08 0.01 0.00 -0.08 -0.07 0.00 -0.05 0.00 0.00 18 1 -0.05 0.03 -0.01 -0.13 -0.02 0.02 0.09 -0.02 -0.02 19 1 -0.05 0.03 0.01 -0.13 -0.02 -0.02 0.09 -0.02 0.02 43 44 45 A A A Frequencies -- 1660.0092 2657.7963 2659.0999 Red. masses -- 11.3501 1.0841 1.0854 Frc consts -- 18.4277 4.5118 4.5216 IR Inten -- 2.6604 0.0006 326.2674 Atom AN X Y Z X Y Z X Y Z 1 6 0.39 -0.14 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.39 -0.14 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.49 0.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.21 0.09 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.21 0.09 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.49 0.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.14 0.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 -0.06 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.06 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.14 0.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 16 0.00 0.01 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 0.05 -0.01 0.00 0.00 0.00 -0.06 0.00 0.00 0.06 15 1 -0.03 -0.02 0.03 -0.07 0.32 0.38 0.07 -0.32 -0.38 16 1 -0.03 -0.02 -0.03 0.07 -0.32 0.38 -0.07 0.32 -0.38 17 6 -0.05 -0.01 0.00 0.00 0.00 0.06 0.00 0.00 0.06 18 1 0.03 -0.02 0.03 -0.07 -0.32 -0.38 -0.07 -0.32 -0.38 19 1 0.03 -0.02 -0.03 0.07 0.32 -0.38 0.07 0.32 -0.38 46 47 48 A A A Frequencies -- 2739.9927 2745.3535 2747.1922 Red. masses -- 1.0498 1.0531 1.0691 Frc consts -- 4.6438 4.6766 4.7538 IR Inten -- 266.8162 24.2391 4.2655 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.01 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 -0.01 0.00 0.00 0.02 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 -0.03 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.04 -0.03 0.00 6 6 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.02 0.00 7 1 0.00 -0.13 0.00 0.00 0.18 0.00 0.00 -0.28 0.00 8 1 0.06 0.03 0.00 0.02 0.01 0.00 0.55 0.32 0.00 9 1 -0.06 0.03 0.00 0.02 -0.01 0.00 -0.55 0.32 0.00 10 1 0.00 -0.13 0.00 0.00 -0.18 0.00 0.00 -0.28 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 -0.04 0.00 -0.01 0.04 0.00 0.00 0.01 0.00 15 1 -0.06 0.29 0.39 0.06 -0.29 -0.38 0.01 -0.05 -0.06 16 1 -0.06 0.29 -0.39 0.06 -0.29 0.38 0.01 -0.05 0.06 17 6 -0.01 -0.04 0.00 -0.01 -0.04 0.00 0.00 0.01 0.00 18 1 0.06 0.29 0.39 0.06 0.29 0.38 -0.01 -0.05 -0.06 19 1 0.06 0.29 -0.39 0.06 0.29 -0.38 -0.01 -0.05 0.06 49 50 51 A A A Frequencies -- 2753.8221 2758.2875 2767.5407 Red. masses -- 1.0700 1.0722 1.0783 Frc consts -- 4.7810 4.8064 4.8661 IR Inten -- 88.4880 330.7856 81.7553 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 -0.05 0.00 0.00 -0.04 0.00 4 6 0.04 0.01 0.00 -0.02 -0.01 0.00 -0.03 -0.02 0.00 5 6 0.04 -0.01 0.00 0.02 -0.01 0.00 -0.03 0.02 0.00 6 6 0.00 0.03 0.00 0.00 -0.05 0.00 0.00 0.04 0.00 7 1 0.00 0.46 0.00 0.00 0.64 0.00 0.00 0.50 0.00 8 1 -0.45 -0.26 0.00 0.25 0.15 0.00 0.41 0.24 0.00 9 1 -0.45 0.26 0.00 -0.25 0.15 0.00 0.41 -0.24 0.00 10 1 0.00 -0.46 0.00 0.00 0.64 0.00 0.00 -0.50 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 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 15 1 -0.01 0.05 0.06 -0.01 0.04 0.05 -0.01 0.06 0.08 16 1 -0.01 0.05 -0.06 -0.01 0.04 -0.05 -0.01 0.06 -0.08 17 6 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 18 1 -0.01 -0.05 -0.06 0.01 0.04 0.05 -0.01 -0.06 -0.08 19 1 -0.01 -0.05 0.06 0.01 0.04 -0.05 -0.01 -0.06 0.08 ------------------- - 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 -- 714.037602670.402623008.01849 X 1.00000 0.00000 0.00012 Y 0.00000 1.00000 -0.00003 Z -0.00012 0.00003 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.12130 0.03243 0.02879 Rotational constants (GHZ): 2.52752 0.67583 0.59998 Zero-point vibrational energy 357596.7 (Joules/Mol) 85.46766 (Kcal/Mol) Warning -- explicit consideration of 13 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 74.29 183.95 331.50 379.00 429.82 (Kelvin) 430.61 467.58 581.27 647.46 654.61 713.46 770.02 844.48 917.92 1146.07 1147.84 1186.42 1222.87 1258.43 1273.42 1295.21 1313.95 1376.17 1415.22 1479.77 1490.73 1514.23 1548.48 1635.80 1649.52 1706.00 1732.64 1739.65 1754.27 1773.22 1793.42 1807.34 1854.11 1977.44 2155.85 2185.84 2362.46 2388.38 3823.97 3825.85 3942.23 3949.95 3952.59 3962.13 3968.56 3981.87 Zero-point correction= 0.136201 (Hartree/Particle) Thermal correction to Energy= 0.145233 Thermal correction to Enthalpy= 0.146178 Thermal correction to Gibbs Free Energy= 0.101645 Sum of electronic and zero-point Energies= 0.034556 Sum of electronic and thermal Energies= 0.043588 Sum of electronic and thermal Enthalpies= 0.044532 Sum of electronic and thermal Free Energies= -0.000001 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 91.135 35.996 93.728 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 30.129 Vibrational 89.358 30.034 22.334 Vibration 1 0.596 1.977 4.754 Vibration 2 0.611 1.925 2.978 Vibration 3 0.652 1.795 1.876 Vibration 4 0.670 1.740 1.639 Vibration 5 0.692 1.676 1.424 Vibration 6 0.692 1.675 1.421 Vibration 7 0.709 1.626 1.285 Vibration 8 0.769 1.461 0.948 Vibration 9 0.809 1.361 0.796 Vibration 10 0.813 1.350 0.781 Vibration 11 0.851 1.259 0.668 Vibration 12 0.890 1.172 0.576 Vibration 13 0.944 1.060 0.473 Q Log10(Q) Ln(Q) Total Bot 0.176544D-46 -46.753147 -107.653100 Total V=0 0.785255D+16 15.895011 36.599615 Vib (Bot) 0.240549D-60 -60.618797 -139.579938 Vib (Bot) 1 0.400273D+01 0.602356 1.386976 Vib (Bot) 2 0.159539D+01 0.202868 0.467121 Vib (Bot) 3 0.854691D+00 -0.068191 -0.157015 Vib (Bot) 4 0.736106D+00 -0.133060 -0.306382 Vib (Bot) 5 0.637040D+00 -0.195834 -0.450924 Vib (Bot) 6 0.635690D+00 -0.196754 -0.453044 Vib (Bot) 7 0.576708D+00 -0.239044 -0.550419 Vib (Bot) 8 0.439874D+00 -0.356672 -0.821267 Vib (Bot) 9 0.381074D+00 -0.418991 -0.964762 Vib (Bot) 10 0.375390D+00 -0.425517 -0.979788 Vib (Bot) 11 0.332644D+00 -0.478020 -1.100682 Vib (Bot) 12 0.297381D+00 -0.526686 -1.212740 Vib (Bot) 13 0.257810D+00 -0.588699 -1.355531 Vib (V=0) 0.106994D+03 2.029361 4.672776 Vib (V=0) 1 0.453383D+01 0.656466 1.511568 Vib (V=0) 2 0.217191D+01 0.336842 0.775607 Vib (V=0) 3 0.149020D+01 0.173245 0.398911 Vib (V=0) 4 0.138986D+01 0.142971 0.329203 Vib (V=0) 5 0.130983D+01 0.117214 0.269895 Vib (V=0) 6 0.130877D+01 0.116862 0.269085 Vib (V=0) 7 0.126328D+01 0.101499 0.233710 Vib (V=0) 8 0.116595D+01 0.066680 0.153536 Vib (V=0) 9 0.112866D+01 0.052564 0.121034 Vib (V=0) 10 0.112523D+01 0.051243 0.117991 Vib (V=0) 11 0.110054D+01 0.041607 0.095804 Vib (V=0) 12 0.108175D+01 0.034128 0.078582 Vib (V=0) 13 0.106255D+01 0.026351 0.060675 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.857305D+06 5.933136 13.661550 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000035299 0.000041323 0.000000084 2 6 -0.000035472 0.000040493 0.000000000 3 6 0.000000556 -0.000008085 0.000000071 4 6 0.000000263 0.000002913 -0.000000007 5 6 -0.000000278 0.000002899 0.000000031 6 6 -0.000000606 -0.000008078 -0.000000108 7 1 -0.000001959 -0.000000726 -0.000000007 8 1 -0.000000604 -0.000001301 -0.000000007 9 1 0.000000608 -0.000001304 -0.000000005 10 1 0.000001958 -0.000000728 0.000000001 11 16 0.000008124 0.000024046 0.000005615 12 8 -0.000000063 0.000008121 0.000012276 13 8 -0.000000034 0.000005589 -0.000017390 14 6 -0.000012140 -0.000044794 -0.000000240 15 1 -0.000008513 -0.000005603 0.000011181 16 1 -0.000008632 -0.000005552 -0.000011319 17 6 0.000004641 -0.000037955 0.000000007 18 1 0.000008447 -0.000005599 -0.000011064 19 1 0.000008403 -0.000005660 0.000010881 ------------------------------------------------------------------- Cartesian Forces: Max 0.000044794 RMS 0.000014366 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000042857 RMS 0.000008738 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00103 0.00530 0.01154 0.01230 0.01311 Eigenvalues --- 0.01596 0.02133 0.02618 0.02738 0.02784 Eigenvalues --- 0.03020 0.03130 0.03166 0.03192 0.05143 Eigenvalues --- 0.05981 0.06200 0.06598 0.07698 0.07737 Eigenvalues --- 0.08942 0.09142 0.10738 0.10891 0.10960 Eigenvalues --- 0.10968 0.14917 0.15377 0.15466 0.16229 Eigenvalues --- 0.16734 0.21588 0.22423 0.24282 0.25031 Eigenvalues --- 0.25133 0.26293 0.26405 0.27466 0.28071 Eigenvalues --- 0.28307 0.28528 0.36968 0.39101 0.46347 Eigenvalues --- 0.46736 0.51634 0.52346 0.53747 0.54467 Eigenvalues --- 0.68758 Angle between quadratic step and forces= 27.03 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00005192 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68194 -0.00003 0.00000 -0.00007 -0.00007 2.68187 R2 2.63282 -0.00001 0.00000 -0.00002 -0.00002 2.63280 R3 2.81664 0.00003 0.00000 0.00010 0.00010 2.81674 R4 2.63282 -0.00001 0.00000 -0.00002 -0.00002 2.63280 R5 2.81663 0.00003 0.00000 0.00011 0.00011 2.81674 R6 2.65003 0.00000 0.00000 0.00001 0.00001 2.65004 R7 2.05684 0.00000 0.00000 -0.00001 -0.00001 2.05683 R8 2.63766 0.00000 0.00000 0.00001 0.00001 2.63767 R9 2.05871 0.00000 0.00000 -0.00001 -0.00001 2.05870 R10 2.65003 0.00000 0.00000 0.00001 0.00001 2.65004 R11 2.05871 0.00000 0.00000 -0.00001 -0.00001 2.05870 R12 2.05684 0.00000 0.00000 -0.00001 -0.00001 2.05683 R13 2.73336 0.00001 0.00000 0.00002 0.00002 2.73338 R14 2.73334 0.00001 0.00000 0.00003 0.00003 2.73338 R15 3.36296 -0.00004 0.00000 -0.00018 -0.00018 3.36278 R16 3.36291 -0.00003 0.00000 -0.00012 -0.00012 3.36278 R17 2.09751 -0.00001 0.00000 -0.00004 -0.00004 2.09747 R18 2.09751 -0.00001 0.00000 -0.00004 -0.00004 2.09747 R19 2.09751 -0.00001 0.00000 -0.00004 -0.00004 2.09747 R20 2.09751 -0.00001 0.00000 -0.00004 -0.00004 2.09747 A1 2.09667 0.00001 0.00000 0.00003 0.00003 2.09669 A2 2.01457 -0.00001 0.00000 -0.00005 -0.00005 2.01453 A3 2.17195 0.00000 0.00000 0.00002 0.00002 2.17197 A4 2.09667 0.00001 0.00000 0.00003 0.00003 2.09669 A5 2.01457 -0.00001 0.00000 -0.00005 -0.00005 2.01453 A6 2.17195 0.00000 0.00000 0.00002 0.00002 2.17197 A7 2.08395 0.00000 0.00000 -0.00003 -0.00003 2.08393 A8 2.10157 0.00000 0.00000 0.00001 0.00001 2.10158 A9 2.09766 0.00000 0.00000 0.00002 0.00002 2.09768 A10 2.10257 0.00000 0.00000 0.00000 0.00000 2.10257 A11 2.08634 0.00000 0.00000 0.00000 0.00000 2.08634 A12 2.09428 0.00000 0.00000 0.00000 0.00000 2.09428 A13 2.10257 0.00000 0.00000 0.00000 0.00000 2.10257 A14 2.09428 0.00000 0.00000 0.00000 0.00000 2.09428 A15 2.08634 0.00000 0.00000 0.00000 0.00000 2.08634 A16 2.08395 0.00000 0.00000 -0.00003 -0.00003 2.08393 A17 2.10157 0.00000 0.00000 0.00001 0.00001 2.10158 A18 2.09766 0.00000 0.00000 0.00002 0.00002 2.09768 A19 2.07452 0.00001 0.00000 0.00010 0.00010 2.07463 A20 1.90870 0.00000 0.00000 -0.00002 -0.00002 1.90867 A21 1.90870 0.00000 0.00000 -0.00003 -0.00003 1.90867 A22 1.90870 0.00000 0.00000 -0.00003 -0.00003 1.90867 A23 1.90871 0.00000 0.00000 -0.00004 -0.00004 1.90867 A24 1.72157 0.00000 0.00000 0.00000 0.00000 1.72158 A25 1.83703 0.00001 0.00000 0.00005 0.00005 1.83707 A26 1.94730 0.00000 0.00000 0.00002 0.00002 1.94732 A27 1.94730 0.00000 0.00000 0.00002 0.00002 1.94732 A28 1.95942 -0.00001 0.00000 -0.00003 -0.00003 1.95940 A29 1.95942 -0.00001 0.00000 -0.00002 -0.00002 1.95940 A30 1.81677 0.00000 0.00000 -0.00003 -0.00003 1.81673 A31 1.83703 0.00001 0.00000 0.00004 0.00004 1.83707 A32 1.94729 0.00000 0.00000 0.00002 0.00002 1.94732 A33 1.94730 0.00000 0.00000 0.00002 0.00002 1.94732 A34 1.95943 -0.00001 0.00000 -0.00003 -0.00003 1.95940 A35 1.95943 -0.00001 0.00000 -0.00003 -0.00003 1.95940 A36 1.81676 0.00000 0.00000 -0.00002 -0.00002 1.81673 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 2.12958 0.00000 0.00000 0.00001 0.00001 2.12959 D11 -2.12959 0.00000 0.00000 0.00001 0.00001 -2.12959 D12 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D13 -1.01201 0.00000 0.00000 0.00000 0.00000 -1.01201 D14 1.01200 0.00000 0.00000 0.00001 0.00001 1.01201 D15 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D16 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D17 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D20 2.12958 0.00000 0.00000 0.00000 0.00000 2.12959 D21 -2.12957 0.00000 0.00000 -0.00002 -0.00002 -2.12959 D22 -3.14159 0.00000 0.00000 -0.00001 -0.00001 3.14159 D23 -1.01201 0.00000 0.00000 0.00000 0.00000 -1.01201 D24 1.01202 0.00000 0.00000 -0.00002 -0.00002 1.01201 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D27 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D28 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D31 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D34 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D35 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D36 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D37 -1.99194 0.00000 0.00000 0.00005 0.00005 -1.99189 D38 2.16953 0.00000 0.00000 0.00001 0.00001 2.16954 D39 0.12977 0.00001 0.00000 0.00009 0.00009 0.12985 D40 1.99194 0.00000 0.00000 -0.00004 -0.00004 1.99189 D41 -0.12977 -0.00001 0.00000 -0.00008 -0.00008 -0.12985 D42 -2.16954 0.00000 0.00000 0.00000 0.00000 -2.16954 D43 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D44 -2.12172 0.00000 0.00000 -0.00003 -0.00003 -2.12175 D45 2.12170 0.00000 0.00000 0.00005 0.00005 2.12175 D46 1.99194 0.00000 0.00000 -0.00004 -0.00004 1.99189 D47 -0.12977 -0.00001 0.00000 -0.00008 -0.00008 -0.12985 D48 -2.16954 0.00000 0.00000 -0.00001 -0.00001 -2.16954 D49 -1.99193 0.00000 0.00000 0.00004 0.00004 -1.99189 D50 2.16954 0.00000 0.00000 0.00000 0.00000 2.16954 D51 0.12978 0.00001 0.00000 0.00007 0.00007 0.12985 D52 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D53 -2.12170 0.00000 0.00000 -0.00004 -0.00004 -2.12175 D54 2.12172 0.00000 0.00000 0.00003 0.00003 2.12175 Item Value Threshold Converged? Maximum Force 0.000043 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.000163 0.001800 YES RMS Displacement 0.000052 0.001200 YES Predicted change in Energy=-1.614628D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4192 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3932 -DE/DX = 0.0 ! ! R3 R(1,17) 1.4905 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3932 -DE/DX = 0.0 ! ! R5 R(2,14) 1.4905 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4023 -DE/DX = 0.0 ! ! R7 R(3,7) 1.0884 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3958 -DE/DX = 0.0 ! ! R9 R(4,8) 1.0894 -DE/DX = 0.0 ! ! R10 R(5,6) 1.4023 -DE/DX = 0.0 ! ! R11 R(5,9) 1.0894 -DE/DX = 0.0 ! ! R12 R(6,10) 1.0884 -DE/DX = 0.0 ! ! R13 R(11,12) 1.4464 -DE/DX = 0.0 ! ! R14 R(11,13) 1.4464 -DE/DX = 0.0 ! ! R15 R(11,14) 1.7796 -DE/DX = 0.0 ! ! R16 R(11,17) 1.7796 -DE/DX = 0.0 ! ! R17 R(14,15) 1.11 -DE/DX = 0.0 ! ! R18 R(14,16) 1.11 -DE/DX = 0.0 ! ! R19 R(17,18) 1.11 -DE/DX = 0.0 ! ! R20 R(17,19) 1.11 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.1301 -DE/DX = 0.0 ! ! A2 A(2,1,17) 115.4266 -DE/DX = 0.0 ! ! A3 A(6,1,17) 124.4433 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.1301 -DE/DX = 0.0 ! ! A5 A(1,2,14) 115.4264 -DE/DX = 0.0 ! ! A6 A(3,2,14) 124.4435 -DE/DX = 0.0 ! ! A7 A(2,3,4) 119.4017 -DE/DX = 0.0 ! ! A8 A(2,3,7) 120.4112 -DE/DX = 0.0 ! ! A9 A(4,3,7) 120.1871 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.4682 -DE/DX = 0.0 ! ! A11 A(3,4,8) 119.5385 -DE/DX = 0.0 ! ! A12 A(5,4,8) 119.9933 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.4682 -DE/DX = 0.0 ! ! A14 A(4,5,9) 119.9933 -DE/DX = 0.0 ! ! A15 A(6,5,9) 119.5385 -DE/DX = 0.0 ! ! A16 A(1,6,5) 119.4017 -DE/DX = 0.0 ! ! A17 A(1,6,10) 120.4113 -DE/DX = 0.0 ! ! A18 A(5,6,10) 120.187 -DE/DX = 0.0 ! ! A19 A(12,11,13) 118.8615 -DE/DX = 0.0 ! ! A20 A(12,11,14) 109.3603 -DE/DX = 0.0 ! ! A21 A(12,11,17) 109.3606 -DE/DX = 0.0 ! ! A22 A(13,11,14) 109.3607 -DE/DX = 0.0 ! ! A23 A(13,11,17) 109.361 -DE/DX = 0.0 ! ! A24 A(14,11,17) 98.6389 -DE/DX = 0.0 ! ! A25 A(2,14,11) 105.2538 -DE/DX = 0.0 ! ! A26 A(2,14,15) 111.5722 -DE/DX = 0.0 ! ! A27 A(2,14,16) 111.5722 -DE/DX = 0.0 ! ! A28 A(11,14,15) 112.2666 -DE/DX = 0.0 ! ! A29 A(11,14,16) 112.2665 -DE/DX = 0.0 ! ! A30 A(15,14,16) 104.0931 -DE/DX = 0.0 ! ! A31 A(1,17,11) 105.2543 -DE/DX = 0.0 ! ! A32 A(1,17,18) 111.5717 -DE/DX = 0.0 ! ! A33 A(1,17,19) 111.5718 -DE/DX = 0.0 ! ! A34 A(11,17,18) 112.2668 -DE/DX = 0.0 ! ! A35 A(11,17,19) 112.2671 -DE/DX = 0.0 ! ! A36 A(18,17,19) 104.0926 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.0001 -DE/DX = 0.0 ! ! D2 D(6,1,2,14) -180.0002 -DE/DX = 0.0 ! ! D3 D(17,1,2,3) -180.0001 -DE/DX = 0.0 ! ! D4 D(17,1,2,14) -0.0001 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.0001 -DE/DX = 0.0 ! ! D6 D(2,1,6,10) 180.0001 -DE/DX = 0.0 ! ! D7 D(17,1,6,5) 180.0001 -DE/DX = 0.0 ! ! D8 D(17,1,6,10) 0.0 -DE/DX = 0.0 ! ! D9 D(2,1,17,11) -0.0002 -DE/DX = 0.0 ! ! D10 D(2,1,17,18) 122.016 -DE/DX = 0.0 ! ! D11 D(2,1,17,19) -122.0167 -DE/DX = 0.0 ! ! D12 D(6,1,17,11) 179.9999 -DE/DX = 0.0 ! ! D13 D(6,1,17,18) -57.9839 -DE/DX = 0.0 ! ! D14 D(6,1,17,19) 57.9833 -DE/DX = 0.0 ! ! D15 D(1,2,3,4) 0.0001 -DE/DX = 0.0 ! ! D16 D(1,2,3,7) 180.0 -DE/DX = 0.0 ! ! D17 D(14,2,3,4) 180.0001 -DE/DX = 0.0 ! ! D18 D(14,2,3,7) 0.0001 -DE/DX = 0.0 ! ! D19 D(1,2,14,11) 0.0003 -DE/DX = 0.0 ! ! D20 D(1,2,14,15) 122.0162 -DE/DX = 0.0 ! ! D21 D(1,2,14,16) -122.0153 -DE/DX = 0.0 ! ! D22 D(3,2,14,11) 180.0003 -DE/DX = 0.0 ! ! D23 D(3,2,14,15) -57.9838 -DE/DX = 0.0 ! ! D24 D(3,2,14,16) 57.9847 -DE/DX = 0.0 ! ! D25 D(2,3,4,5) 0.0 -DE/DX = 0.0 ! ! D26 D(2,3,4,8) -180.0 -DE/DX = 0.0 ! ! D27 D(7,3,4,5) 180.0 -DE/DX = 0.0 ! ! D28 D(7,3,4,8) 0.0 -DE/DX = 0.0 ! ! D29 D(3,4,5,6) 0.0 -DE/DX = 0.0 ! ! D30 D(3,4,5,9) -180.0 -DE/DX = 0.0 ! ! D31 D(8,4,5,6) -180.0 -DE/DX = 0.0 ! ! D32 D(8,4,5,9) 0.0 -DE/DX = 0.0 ! ! D33 D(4,5,6,1) 0.0 -DE/DX = 0.0 ! ! D34 D(4,5,6,10) 180.0 -DE/DX = 0.0 ! ! D35 D(9,5,6,1) 180.0 -DE/DX = 0.0 ! ! D36 D(9,5,6,10) 0.0 -DE/DX = 0.0 ! ! D37 D(12,11,14,2) -114.1298 -DE/DX = 0.0 ! ! D38 D(12,11,14,15) 124.3051 -DE/DX = 0.0 ! ! D39 D(12,11,14,16) 7.4351 -DE/DX = 0.0 ! ! D40 D(13,11,14,2) 114.1296 -DE/DX = 0.0 ! ! D41 D(13,11,14,15) -7.4355 -DE/DX = 0.0 ! ! D42 D(13,11,14,16) -124.3055 -DE/DX = 0.0 ! ! D43 D(17,11,14,2) -0.0004 -DE/DX = 0.0 ! ! D44 D(17,11,14,15) -121.5654 -DE/DX = 0.0 ! ! D45 D(17,11,14,16) 121.5645 -DE/DX = 0.0 ! ! D46 D(12,11,17,1) 114.1295 -DE/DX = 0.0 ! ! D47 D(12,11,17,18) -7.4355 -DE/DX = 0.0 ! ! D48 D(12,11,17,19) -124.3054 -DE/DX = 0.0 ! ! D49 D(13,11,17,1) -114.1294 -DE/DX = 0.0 ! ! D50 D(13,11,17,18) 124.3057 -DE/DX = 0.0 ! ! D51 D(13,11,17,19) 7.4357 -DE/DX = 0.0 ! ! D52 D(14,11,17,1) 0.0003 -DE/DX = 0.0 ! ! D53 D(14,11,17,18) -121.5646 -DE/DX = 0.0 ! ! 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0196,0.00000073,0.,0.00000060,0.00000130,0.,-0.00000061,0.00000130,0., -0.00000196,0.00000073,0.,-0.00000812,-0.00002405,-0.00000561,0.000000 06,-0.00000812,-0.00001228,0.00000003,-0.00000559,0.00001739,0.0000121 4,0.00004479,0.00000024,0.00000851,0.00000560,-0.00001118,0.00000863,0 .00000555,0.00001132,-0.00000464,0.00003795,0.,-0.00000845,0.00000560, 0.00001106,-0.00000840,0.00000566,-0.00001088|||@ NO SCIENCE HAS EVER MADE MORE RAPID PROGRESS IN A SHORTER TIME THAN CHEMISTRY. -- MARTIN HEINRICH KLOPROTH, 1791 (FIRST PROFESSOR OF CHEMISTRY AT THE UNIVERSITY OF BERLIN) Job cpu time: 0 days 0 hours 0 minutes 4.0 seconds. File lengths (MBytes): RWF= 29 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Feb 21 10:25:29 2018.