Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 10276. 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 15-Nov-2017 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\rwz15\Desktop\Zcomp\exercise 3\cheal pm6 opt+freq ts.c hk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=grid=ult rafine pop=full gfprint ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,24=100,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=3,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=1/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.82502 0.7199 0.0004 C 0.80325 -0.69641 0.00044 C 2.03146 -1.39351 0.00014 C 3.25195 -0.72446 -0.00014 C 3.27327 0.67426 -0.00017 C 2.07361 1.3799 0.00007 C -0.34923 1.58547 0.00064 C -0.39663 -1.53112 0.0007 H 2.01891 -2.48363 0.00016 H 4.18424 -1.28635 -0.00033 H 4.2222 1.20756 -0.00039 H 2.09302 2.46992 0.00004 H -0.58029 2.11661 0.91054 H -0.61642 -2.07415 0.90915 S -2.15055 -0.00048 -0.00032 O -2.80022 -0.00426 1.26497 O -2.7989 -0.00434 -1.26629 H -0.57996 2.11748 -0.90885 H -0.6161 -2.07512 -0.90725 Add virtual bond connecting atoms S15 and C7 Dist= 4.54D+00. Add virtual bond connecting atoms S15 and C8 Dist= 4.40D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4165 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4123 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.4588 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4123 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.4617 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.3918 calculate D2E/DX2 analytically ! ! R7 R(3,9) 1.0902 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.3989 calculate D2E/DX2 analytically ! ! R9 R(4,10) 1.0885 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3918 calculate D2E/DX2 analytically ! ! R11 R(5,11) 1.0885 calculate D2E/DX2 analytically ! ! R12 R(6,12) 1.0902 calculate D2E/DX2 analytically ! ! R13 R(7,13) 1.0786 calculate D2E/DX2 analytically ! ! R14 R(7,15) 2.4 calculate D2E/DX2 analytically ! ! R15 R(7,18) 1.0786 calculate D2E/DX2 analytically ! ! R16 R(8,14) 1.081 calculate D2E/DX2 analytically ! ! R17 R(8,15) 2.3279 calculate D2E/DX2 analytically ! ! R18 R(8,19) 1.081 calculate D2E/DX2 analytically ! ! R19 R(15,16) 1.4223 calculate D2E/DX2 analytically ! ! R20 R(15,17) 1.4223 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 118.7414 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 125.5139 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 115.7447 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 118.697 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 125.7059 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 115.5971 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 121.6916 calculate D2E/DX2 analytically ! ! A8 A(2,3,9) 118.9184 calculate D2E/DX2 analytically ! ! A9 A(4,3,9) 119.3901 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 119.6035 calculate D2E/DX2 analytically ! ! A11 A(3,4,10) 120.1919 calculate D2E/DX2 analytically ! ! A12 A(5,4,10) 120.2046 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 119.591 calculate D2E/DX2 analytically ! ! A14 A(4,5,11) 120.209 calculate D2E/DX2 analytically ! ! A15 A(6,5,11) 120.2 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 121.6755 calculate D2E/DX2 analytically ! ! A17 A(1,6,12) 118.8807 calculate D2E/DX2 analytically ! ! A18 A(5,6,12) 119.4439 calculate D2E/DX2 analytically ! ! A19 A(1,7,13) 117.6934 calculate D2E/DX2 analytically ! ! A20 A(1,7,15) 102.2432 calculate D2E/DX2 analytically ! ! A21 A(1,7,18) 117.6913 calculate D2E/DX2 analytically ! ! A22 A(13,7,15) 99.4948 calculate D2E/DX2 analytically ! ! A23 A(13,7,18) 114.9989 calculate D2E/DX2 analytically ! ! A24 A(15,7,18) 99.5001 calculate D2E/DX2 analytically ! ! A25 A(2,8,14) 116.9971 calculate D2E/DX2 analytically ! ! A26 A(2,8,15) 104.0639 calculate D2E/DX2 analytically ! ! A27 A(2,8,19) 116.995 calculate D2E/DX2 analytically ! ! A28 A(14,8,15) 100.2233 calculate D2E/DX2 analytically ! ! A29 A(14,8,19) 114.3185 calculate D2E/DX2 analytically ! ! A30 A(15,8,19) 100.2275 calculate D2E/DX2 analytically ! ! A31 A(7,15,8) 82.473 calculate D2E/DX2 analytically ! ! A32 A(7,15,16) 110.1344 calculate D2E/DX2 analytically ! ! A33 A(7,15,17) 110.1374 calculate D2E/DX2 analytically ! ! A34 A(8,15,16) 109.9987 calculate D2E/DX2 analytically ! ! A35 A(8,15,17) 110.0017 calculate D2E/DX2 analytically ! ! A36 A(16,15,17) 125.7024 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.0002 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -179.9973 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 179.9979 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) 0.0004 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -0.0021 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,12) 179.9995 calculate D2E/DX2 analytically ! ! D7 D(7,1,6,5) -180.0 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,12) 0.0016 calculate D2E/DX2 analytically ! ! D9 D(2,1,7,13) 107.6963 calculate D2E/DX2 analytically ! ! D10 D(2,1,7,15) -0.0335 calculate D2E/DX2 analytically ! ! D11 D(2,1,7,18) -107.7688 calculate D2E/DX2 analytically ! ! D12 D(6,1,7,13) -72.3059 calculate D2E/DX2 analytically ! ! D13 D(6,1,7,15) 179.9642 calculate D2E/DX2 analytically ! ! D14 D(6,1,7,18) 72.2289 calculate D2E/DX2 analytically ! ! D15 D(1,2,3,4) 0.0018 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,9) -179.9997 calculate D2E/DX2 analytically ! ! D17 D(8,2,3,4) 179.9995 calculate D2E/DX2 analytically ! ! D18 D(8,2,3,9) -0.0019 calculate D2E/DX2 analytically ! ! D19 D(1,2,8,14) -109.4149 calculate D2E/DX2 analytically ! ! D20 D(1,2,8,15) 0.0343 calculate D2E/DX2 analytically ! ! D21 D(1,2,8,19) 109.4878 calculate D2E/DX2 analytically ! ! D22 D(3,2,8,14) 70.5875 calculate D2E/DX2 analytically ! ! D23 D(3,2,8,15) -179.9632 calculate D2E/DX2 analytically ! ! D24 D(3,2,8,19) -70.5097 calculate D2E/DX2 analytically ! ! D25 D(2,3,4,5) -0.0019 calculate D2E/DX2 analytically ! ! D26 D(2,3,4,10) 179.9979 calculate D2E/DX2 analytically ! ! D27 D(9,3,4,5) 179.9996 calculate D2E/DX2 analytically ! ! D28 D(9,3,4,10) -0.0006 calculate D2E/DX2 analytically ! ! D29 D(3,4,5,6) 0.0 calculate D2E/DX2 analytically ! ! D30 D(3,4,5,11) 179.9999 calculate D2E/DX2 analytically ! ! D31 D(10,4,5,6) -179.9998 calculate D2E/DX2 analytically ! ! D32 D(10,4,5,11) 0.0001 calculate D2E/DX2 analytically ! ! D33 D(4,5,6,1) 0.002 calculate D2E/DX2 analytically ! ! D34 D(4,5,6,12) -179.9996 calculate D2E/DX2 analytically ! ! D35 D(11,5,6,1) -179.9979 calculate D2E/DX2 analytically ! ! D36 D(11,5,6,12) 0.0005 calculate D2E/DX2 analytically ! ! D37 D(1,7,15,8) 0.0366 calculate D2E/DX2 analytically ! ! D38 D(1,7,15,16) 108.638 calculate D2E/DX2 analytically ! ! D39 D(1,7,15,17) -108.5678 calculate D2E/DX2 analytically ! ! D40 D(13,7,15,8) -121.1919 calculate D2E/DX2 analytically ! ! D41 D(13,7,15,16) -12.5906 calculate D2E/DX2 analytically ! ! D42 D(13,7,15,17) 130.2036 calculate D2E/DX2 analytically ! ! D43 D(18,7,15,8) 121.2648 calculate D2E/DX2 analytically ! ! D44 D(18,7,15,16) -130.1338 calculate D2E/DX2 analytically ! ! D45 D(18,7,15,17) 12.6604 calculate D2E/DX2 analytically ! ! D46 D(2,8,15,7) -0.0367 calculate D2E/DX2 analytically ! ! D47 D(2,8,15,16) -108.7847 calculate D2E/DX2 analytically ! ! D48 D(2,8,15,17) 108.7145 calculate D2E/DX2 analytically ! ! D49 D(14,8,15,7) 121.3426 calculate D2E/DX2 analytically ! ! D50 D(14,8,15,16) 12.5946 calculate D2E/DX2 analytically ! ! D51 D(14,8,15,17) -129.9062 calculate D2E/DX2 analytically ! ! D52 D(19,8,15,7) -121.4155 calculate D2E/DX2 analytically ! ! D53 D(19,8,15,16) 129.8365 calculate D2E/DX2 analytically ! ! D54 D(19,8,15,17) -12.6643 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 114 maximum allowed number of steps= 114. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.825021 0.719903 0.000404 2 6 0 0.803245 -0.696410 0.000437 3 6 0 2.031461 -1.393507 0.000143 4 6 0 3.251953 -0.724462 -0.000139 5 6 0 3.273267 0.674259 -0.000174 6 6 0 2.073611 1.379896 0.000074 7 6 0 -0.349233 1.585473 0.000637 8 6 0 -0.396629 -1.531121 0.000702 9 1 0 2.018912 -2.483629 0.000162 10 1 0 4.184235 -1.286354 -0.000328 11 1 0 4.222198 1.207558 -0.000392 12 1 0 2.093021 2.469921 0.000040 13 1 0 -0.580286 2.116608 0.910544 14 1 0 -0.616417 -2.074147 0.909154 15 16 0 -2.150553 -0.000480 -0.000319 16 8 0 -2.800217 -0.004264 1.264974 17 8 0 -2.798900 -0.004339 -1.266285 18 1 0 -0.579960 2.117483 -0.908845 19 1 0 -0.616101 -2.075118 -0.907248 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.416480 0.000000 3 C 2.433516 1.412253 0.000000 4 C 2.824215 2.448869 1.391841 0.000000 5 C 2.448672 2.824844 2.411999 1.398883 0.000000 6 C 1.412292 2.434107 2.773723 2.411807 1.391797 7 C 1.458795 2.556403 3.813401 4.278357 3.735347 8 C 2.561159 1.461657 2.431987 3.736690 4.281570 9 H 3.418771 2.161481 1.090194 2.148269 3.397891 10 H 3.912721 3.432073 2.155439 1.088518 2.161913 11 H 3.431999 3.913353 3.400716 2.161961 1.088521 12 H 2.161108 3.418943 3.863918 3.398118 2.148810 13 H 2.180373 3.264280 4.468888 4.856653 4.214220 14 H 3.272657 2.177009 2.881116 4.196755 4.848737 15 S 3.061534 3.034673 4.407921 5.450800 5.465629 16 O 3.907161 3.881116 5.184101 6.224786 6.240849 17 O 3.906639 3.880592 5.183244 6.223707 6.239771 18 H 2.180352 3.264666 4.469097 4.856537 4.213779 19 H 3.273042 2.176987 2.880544 4.196303 4.848612 6 7 8 9 10 6 C 0.000000 7 C 2.431550 0.000000 8 C 3.817867 3.116954 0.000000 9 H 3.863912 4.708047 2.596557 0.000000 10 H 3.400533 5.366537 4.587399 2.474286 0.000000 11 H 2.155488 4.587025 5.369723 4.298759 2.494201 12 H 1.090198 2.597471 4.712398 4.954104 4.299160 13 H 2.900839 1.078620 3.763970 5.361605 5.925411 14 H 4.471363 3.780160 1.080957 2.817606 4.949145 15 S 4.443985 2.400000 2.327899 4.852882 6.463978 16 O 5.222075 3.183258 3.115592 5.565160 7.212996 17 O 5.221220 3.183310 3.115642 5.564358 7.211823 18 H 2.900277 1.078623 3.764731 5.361964 5.925290 19 H 4.471566 3.780926 1.080960 2.816659 4.948523 11 12 13 14 15 11 H 0.000000 12 H 2.475269 0.000000 13 H 4.971924 2.846123 0.000000 14 H 5.916845 5.368063 4.190911 0.000000 15 S 6.486240 4.910275 2.788812 2.735107 0.000000 16 O 7.237678 5.627204 3.090601 3.029852 1.422338 17 O 7.236504 5.626405 3.762878 3.712125 1.422336 18 H 4.971315 2.845191 1.819389 4.569049 2.788897 19 H 5.916712 5.368416 4.569050 1.816402 2.735176 16 17 18 19 16 O 0.000000 17 O 2.531259 0.000000 18 H 3.762558 3.090888 0.000000 19 H 3.711785 3.030123 4.192757 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 -0.825021 0.719903 -0.000404 2 6 0 -0.803245 -0.696410 -0.000437 3 6 0 -2.031461 -1.393507 -0.000143 4 6 0 -3.251953 -0.724462 0.000139 5 6 0 -3.273267 0.674259 0.000174 6 6 0 -2.073611 1.379896 -0.000074 7 6 0 0.349233 1.585473 -0.000637 8 6 0 0.396629 -1.531121 -0.000702 9 1 0 -2.018912 -2.483629 -0.000162 10 1 0 -4.184235 -1.286354 0.000328 11 1 0 -4.222198 1.207558 0.000392 12 1 0 -2.093021 2.469921 -0.000040 13 1 0 0.580286 2.116608 -0.910544 14 1 0 0.616417 -2.074147 -0.909154 15 16 0 2.150553 -0.000480 0.000319 16 8 0 2.800217 -0.004264 -1.264974 17 8 0 2.798900 -0.004339 1.266285 18 1 0 0.579960 2.117483 0.908845 19 1 0 0.616101 -2.075118 0.907248 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3394386 0.5782340 0.5152276 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -1.559063845926 1.360419457057 -0.000763470832 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 -1.517913222378 -1.316024232199 -0.000825831794 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 -3.838905120356 -2.633346604536 -0.000270252311 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 -6.145300722829 -1.369034738527 0.000262650458 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C5 Shell 5 SP 6 bf 17 - 20 -6.185578293558 1.274164888582 0.000328790873 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 -3.918556973618 2.607625523157 -0.000139861208 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C7 Shell 7 SP 6 bf 25 - 28 0.659954656739 2.996109662188 -0.001203777021 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C8 Shell 8 SP 6 bf 29 - 32 0.749520000520 -2.893399466971 -0.001326609219 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H9 Shell 9 S 6 bf 33 - 33 -3.815190987693 -4.693378636436 -0.000306157108 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H10 Shell 10 S 6 bf 34 - 34 -7.907058402364 -2.430856700083 0.000619808697 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H11 Shell 11 S 6 bf 35 - 35 -7.978797982712 2.281953980848 0.000740751170 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H12 Shell 12 S 6 bf 36 - 36 -3.955236517282 4.667474251878 -0.000075610519 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H13 Shell 13 S 6 bf 37 - 37 1.096581568692 3.999809343177 -1.720678813416 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H14 Shell 14 S 6 bf 38 - 38 1.164859107601 -3.919569898189 -1.718052094092 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom S15 Shell 15 SPD 6 bf 39 - 47 4.063956075393 -0.000907234494 0.000602801162 0.1312982083D+02 -0.9737395526D-02 -0.8104943356D-02 0.6633434386D-02 0.3780719926D+01 -0.7265876782D-01 -0.1715478915D-01 0.5958177963D-01 0.1487051804D+01 -0.1716155198D+00 0.7369785762D-01 0.2401949582D+00 0.6796332161D+00 0.1289776243D+00 0.3965149986D+00 0.4648114679D+00 0.3382303503D+00 0.7288614510D+00 0.4978084880D+00 0.3434092326D+00 0.1737022754D+00 0.3013317422D+00 0.1174825823D+00 0.5389056980D-01 Atom O16 Shell 16 SP 6 bf 48 - 51 5.291643113647 -0.008057982364 -2.390454446695 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom O17 Shell 17 SP 6 bf 52 - 55 5.289154344327 -0.008199711775 2.392931834707 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom H18 Shell 18 S 6 bf 56 - 56 1.095965518006 4.001462853556 1.717468125768 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 1.164261954107 -3.921404822252 1.714450233134 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 330.0695780240 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Nonelectrostatic core Hamiltonian diagonalized for initial guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.337624881153E-01 A.U. after 23 cycles NFock= 22 Conv=0.29D-08 -V/T= 1.0010 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.62D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.57D-03 Max=7.85D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.26D-03 Max=2.29D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.70D-04 Max=4.20D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.35D-05 Max=1.02D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.22D-05 Max=1.49D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=2.89D-06 Max=4.11D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 53 RMS=9.72D-07 Max=8.39D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 45 RMS=2.27D-07 Max=3.77D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=5.98D-08 Max=1.23D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=1.22D-08 Max=1.43D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.78D-09 Max=3.92D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.19511 -1.10703 -1.10342 -0.99787 -0.98849 Alpha occ. eigenvalues -- -0.88776 -0.85358 -0.78030 -0.74316 -0.73135 Alpha occ. eigenvalues -- -0.63006 -0.58325 -0.58305 -0.57869 -0.55758 Alpha occ. eigenvalues -- -0.55370 -0.54525 -0.53984 -0.52410 -0.52277 Alpha occ. eigenvalues -- -0.46986 -0.45997 -0.45866 -0.45344 -0.45025 Alpha occ. eigenvalues -- -0.39423 -0.35844 -0.34803 -0.32343 Alpha virt. eigenvalues -- -0.07397 0.00484 0.00514 0.01015 0.05674 Alpha virt. eigenvalues -- 0.08916 0.09746 0.13568 0.14977 0.16229 Alpha virt. eigenvalues -- 0.17566 0.17744 0.17829 0.18444 0.20213 Alpha virt. eigenvalues -- 0.20299 0.20629 0.21085 0.21806 0.21954 Alpha virt. eigenvalues -- 0.22109 0.22264 0.22836 0.26139 0.26622 Alpha virt. eigenvalues -- 0.26785 0.28542 0.30963 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.19511 -1.10703 -1.10342 -0.99787 -0.98849 1 1 C 1S 0.01741 -0.00016 0.39013 -0.31713 -0.31260 2 1PX 0.01269 0.00004 -0.09550 -0.14164 0.02635 3 1PY -0.00277 0.00003 -0.06374 0.04245 -0.21068 4 1PZ 0.00000 -0.00371 0.00002 0.00003 -0.00001 5 2 C 1S 0.01860 -0.00016 0.39109 -0.34590 0.27495 6 1PX 0.01371 0.00004 -0.09750 -0.13873 -0.03282 7 1PY 0.00224 -0.00003 0.06003 -0.02553 -0.21771 8 1PZ 0.00000 -0.00399 0.00003 0.00003 0.00001 9 3 C 1S 0.00182 -0.00014 0.36066 0.05631 0.38984 10 1PX 0.00359 -0.00001 0.01162 -0.20238 0.04840 11 1PY 0.00080 -0.00005 0.13196 0.03514 0.00041 12 1PZ 0.00000 -0.00077 0.00000 0.00005 -0.00001 13 4 C 1S -0.00094 -0.00013 0.34248 0.37622 0.17498 14 1PX 0.00038 -0.00005 0.11714 -0.00454 0.08019 15 1PY 0.00003 -0.00003 0.06630 0.09173 -0.10809 16 1PZ 0.00000 -0.00015 -0.00003 0.00000 -0.00002 17 5 C 1S -0.00094 -0.00013 0.34217 0.38965 -0.13660 18 1PX 0.00035 -0.00005 0.11892 0.00526 -0.07794 19 1PY -0.00003 0.00002 -0.06295 -0.08187 -0.11910 20 1PZ 0.00000 -0.00014 -0.00003 0.00000 0.00002 21 6 C 1S 0.00150 -0.00014 0.35952 0.09181 -0.38406 22 1PX 0.00327 -0.00001 0.01522 -0.19451 -0.06919 23 1PY -0.00076 0.00005 -0.13164 -0.04084 -0.00353 24 1PZ 0.00000 -0.00071 -0.00001 0.00004 0.00002 25 7 C 1S 0.03856 -0.00005 0.13174 -0.29150 -0.31209 26 1PX 0.02225 0.00004 -0.07279 0.06615 0.09961 27 1PY -0.01871 0.00002 -0.04742 0.06691 0.01151 28 1PZ 0.00001 -0.01291 0.00001 -0.00001 -0.00002 29 8 C 1S 0.04513 -0.00005 0.13339 -0.32437 0.28459 30 1PX 0.02593 0.00004 -0.07434 0.07695 -0.09206 31 1PY 0.02070 -0.00002 0.04491 -0.06492 0.00021 32 1PZ 0.00002 -0.01500 0.00001 -0.00001 0.00002 33 9 H 1S 0.00095 -0.00004 0.10746 0.00487 0.17948 34 10 H 1S -0.00045 -0.00004 0.09766 0.15004 0.07406 35 11 H 1S -0.00045 -0.00004 0.09752 0.15563 -0.05820 36 12 H 1S 0.00073 -0.00004 0.10684 0.02137 -0.17796 37 13 H 1S 0.01817 0.00732 0.04689 -0.11447 -0.13394 38 14 H 1S 0.02102 0.00833 0.04808 -0.12889 0.12460 39 15 S 1S 0.62447 0.00000 0.00516 -0.04582 -0.00069 40 1PX 0.21435 0.00026 -0.03578 0.09925 0.00028 41 1PY -0.00349 0.00001 -0.00070 0.00500 -0.04439 42 1PZ 0.00011 -0.47057 -0.00020 0.00005 0.00000 43 1D 0 0.08943 -0.00009 -0.00460 0.01353 -0.00005 44 1D+1 -0.00007 -0.09839 -0.00004 -0.00001 0.00000 45 1D-1 -0.00001 0.00059 0.00000 0.00000 0.00000 46 1D+2 0.02140 0.00005 0.00009 0.00095 0.00000 47 1D-2 -0.00005 0.00000 0.00016 -0.00082 0.00489 48 16 O 1S 0.44716 0.58785 -0.01949 0.06059 -0.00030 49 1PX -0.09990 -0.11422 -0.00276 0.01508 0.00007 50 1PY 0.00002 0.00052 -0.00017 0.00130 -0.01098 51 1PZ 0.25267 0.15969 -0.00785 0.01437 -0.00007 52 17 O 1S 0.44717 -0.58784 -0.01996 0.06060 -0.00030 53 1PX -0.09964 0.11405 -0.00268 0.01510 0.00007 54 1PY 0.00004 -0.00053 -0.00017 0.00130 -0.01098 55 1PZ -0.25278 0.15980 0.00797 -0.01435 0.00007 56 18 H 1S 0.01817 -0.00734 0.04689 -0.11446 -0.13397 57 19 H 1S 0.02102 -0.00836 0.04808 -0.12888 0.12463 6 7 8 9 10 O O O O O Eigenvalues -- -0.88776 -0.85358 -0.78030 -0.74316 -0.73135 1 1 C 1S -0.10749 -0.14676 -0.20992 0.00477 0.22059 2 1PX -0.15039 0.22682 -0.10519 -0.08531 -0.12635 3 1PY -0.07537 0.11739 0.31481 -0.03046 0.13248 4 1PZ 0.00003 -0.00005 0.00004 0.00005 0.00004 5 2 C 1S 0.09255 -0.15962 -0.21541 -0.05109 -0.21258 6 1PX 0.16075 0.22242 -0.09613 -0.05862 0.13553 7 1PY -0.07913 -0.10143 -0.31452 0.06336 0.12984 8 1PZ -0.00004 -0.00005 0.00002 0.00004 -0.00004 9 3 C 1S -0.28372 -0.14875 0.31847 0.04927 -0.12309 10 1PX 0.17374 -0.13266 -0.02026 -0.05293 -0.29203 11 1PY -0.00576 -0.04380 -0.19260 0.01321 -0.00651 12 1PZ -0.00004 0.00003 0.00000 0.00002 0.00007 13 4 C 1S -0.26481 0.26461 -0.11006 -0.01509 0.25803 14 1PX -0.07351 -0.15305 0.14347 0.07123 -0.07478 15 1PY 0.19105 0.09498 -0.20458 -0.06235 -0.16306 16 1PZ 0.00002 0.00004 -0.00003 -0.00001 0.00001 17 5 C 1S 0.28053 0.24789 -0.11353 -0.07924 -0.24845 18 1PX 0.06129 -0.15238 0.13776 0.08391 0.06204 19 1PY 0.18821 -0.11114 0.20648 0.02205 -0.17273 20 1PZ -0.00001 0.00003 -0.00002 -0.00002 -0.00002 21 6 C 1S 0.27834 -0.15925 0.31938 0.07224 0.10703 22 1PX -0.18223 -0.11915 -0.02135 0.02196 0.29774 23 1PY -0.00826 0.04009 0.19134 -0.01391 0.00250 24 1PZ 0.00004 0.00003 0.00001 0.00000 -0.00007 25 7 C 1S -0.35692 0.36588 0.12358 -0.13000 -0.22540 26 1PX 0.01648 0.06861 0.02328 0.05345 -0.18873 27 1PY -0.01305 0.04077 0.15115 -0.07069 -0.10723 28 1PZ 0.00001 -0.00003 0.00001 0.00005 0.00007 29 8 C 1S 0.37251 0.34470 0.12099 -0.07985 0.24308 30 1PX -0.01088 0.07499 0.02808 0.10583 0.17120 31 1PY -0.01778 -0.03847 -0.15373 0.05357 -0.11699 32 1PZ -0.00001 -0.00003 0.00000 0.00005 -0.00009 33 9 H 1S -0.12212 -0.03989 0.25844 0.01289 -0.05256 34 10 H 1S -0.13853 0.16640 -0.05913 -0.02443 0.20811 35 11 H 1S 0.14739 0.15685 -0.06165 -0.07387 -0.19793 36 12 H 1S 0.12142 -0.04465 0.25828 0.02280 0.04580 37 13 H 1S -0.16997 0.19254 0.10500 -0.07667 -0.16706 38 14 H 1S 0.17865 0.18176 0.10569 -0.04125 0.17531 39 15 S 1S 0.00832 0.14903 -0.02130 0.48699 -0.05867 40 1PX -0.01021 -0.13925 0.01543 -0.08910 0.00466 41 1PY -0.08487 -0.00370 -0.00253 -0.01580 -0.13267 42 1PZ -0.00001 -0.00007 0.00001 -0.00005 0.00000 43 1D 0 -0.00154 -0.01920 0.00015 -0.01237 0.00059 44 1D+1 0.00000 0.00002 0.00000 0.00001 0.00000 45 1D-1 0.00001 0.00000 0.00000 0.00000 0.00001 46 1D+2 -0.00029 -0.00603 -0.00289 -0.00632 0.00035 47 1D-2 0.00890 0.00068 0.00006 0.00111 0.00727 48 16 O 1S -0.00912 -0.13530 0.01257 -0.48201 0.05860 49 1PX -0.00287 -0.04772 0.00730 -0.15098 0.01745 50 1PY -0.02503 -0.00134 -0.00119 -0.00603 -0.05989 51 1PZ 0.00002 0.01236 -0.00593 0.24945 -0.03381 52 17 O 1S -0.00912 -0.13527 0.01258 -0.48201 0.05860 53 1PX -0.00287 -0.04770 0.00730 -0.15073 0.01741 54 1PY -0.02503 -0.00134 -0.00119 -0.00601 -0.05988 55 1PZ -0.00003 -0.01241 0.00594 -0.24961 0.03383 56 18 H 1S -0.16997 0.19251 0.10509 -0.07666 -0.16701 57 19 H 1S 0.17865 0.18173 0.10577 -0.04126 0.17525 11 12 13 14 15 O O O O O Eigenvalues -- -0.63006 -0.58325 -0.58305 -0.57869 -0.55758 1 1 C 1S -0.10043 0.18594 0.07374 -0.00018 0.09954 2 1PX -0.18620 0.17408 -0.15119 0.00077 -0.00079 3 1PY -0.01722 0.04584 0.27200 -0.00099 0.03017 4 1PZ 0.00002 -0.00023 0.00108 0.26846 0.00010 5 2 C 1S -0.10154 -0.19605 -0.00455 -0.00011 -0.10547 6 1PX -0.18958 -0.11366 -0.19926 0.00077 0.02221 7 1PY 0.01216 0.14279 -0.24037 0.00097 0.03435 8 1PZ 0.00002 -0.00012 0.00110 0.27271 -0.00008 9 3 C 1S -0.04240 0.18537 -0.00103 0.00008 0.02417 10 1PX -0.00910 -0.06068 0.33294 -0.00128 -0.04448 11 1PY 0.30035 -0.21409 -0.03144 0.00004 -0.15912 12 1PZ 0.00000 -0.00006 0.00046 0.14193 -0.00002 13 4 C 1S -0.02702 -0.18562 -0.02721 0.00001 -0.05156 14 1PX 0.30495 0.19625 -0.19844 0.00093 0.01851 15 1PY 0.21809 0.04847 0.26245 -0.00092 0.01533 16 1PZ -0.00007 -0.00009 0.00036 0.08521 -0.00001 17 5 C 1S -0.02526 0.18215 0.04291 -0.00004 0.05386 18 1PX 0.30988 -0.12405 -0.24973 0.00093 0.01176 19 1PY -0.20763 0.14088 -0.23372 0.00092 0.01954 20 1PZ -0.00008 -0.00003 0.00036 0.08450 0.00001 21 6 C 1S -0.04427 -0.17272 -0.06790 0.00012 -0.02504 22 1PX -0.00118 -0.05551 0.33533 -0.00129 0.02150 23 1PY -0.30087 -0.20751 -0.04270 -0.00001 -0.16459 24 1PZ -0.00002 -0.00009 0.00045 0.13960 0.00004 25 7 C 1S 0.09322 0.01925 -0.01318 0.00007 -0.04800 26 1PX 0.16180 -0.20143 -0.16830 0.00050 -0.00485 27 1PY 0.19630 -0.21296 0.08503 -0.00037 -0.17126 28 1PZ -0.00008 -0.00034 0.00174 0.42240 0.00035 29 8 C 1S 0.08997 -0.01752 -0.01804 0.00006 0.05426 30 1PX 0.16708 0.25551 -0.08397 0.00046 -0.00125 31 1PY -0.19422 -0.15900 -0.17871 0.00050 -0.16554 32 1PZ -0.00009 -0.00025 0.00181 0.44142 -0.00032 33 9 H 1S -0.21392 0.24395 0.02726 0.00000 0.12794 34 10 H 1S -0.25891 -0.22875 0.00954 -0.00021 -0.04453 35 11 H 1S -0.25678 0.21601 0.09308 -0.00026 0.02842 36 12 H 1S -0.21505 -0.23357 -0.06610 0.00007 -0.13277 37 13 H 1S 0.13113 -0.09191 -0.00738 -0.23817 -0.08095 38 14 H 1S 0.12934 0.08370 0.03590 -0.24833 0.08231 39 15 S 1S -0.01458 0.00680 -0.04445 0.00023 0.00290 40 1PX -0.01533 -0.05473 0.28604 -0.00144 -0.00458 41 1PY -0.00886 -0.21962 -0.02626 -0.00008 0.49860 42 1PZ -0.00003 -0.00013 0.00074 0.16690 0.00004 43 1D 0 -0.00320 0.00378 -0.02297 0.00013 0.00172 44 1D+1 0.00000 -0.00001 0.00006 0.01143 0.00001 45 1D-1 0.00000 -0.00001 -0.00001 -0.00140 0.00004 46 1D+2 -0.00699 -0.00515 0.02329 -0.00013 -0.00044 47 1D-2 -0.00017 -0.01888 -0.00339 0.00000 0.05665 48 16 O 1S 0.01901 0.02044 -0.10467 0.16311 0.00149 49 1PX 0.00037 -0.03007 0.15905 0.17163 -0.00416 50 1PY -0.00644 -0.19843 -0.02421 0.00138 0.51786 51 1PZ -0.02801 -0.04150 0.21257 -0.15799 -0.00433 52 17 O 1S 0.01906 0.02064 -0.10582 -0.16216 0.00144 53 1PX 0.00039 -0.02991 0.15807 -0.17303 -0.00423 54 1PY -0.00644 -0.19843 -0.02421 -0.00150 0.51789 55 1PZ 0.02804 0.04163 -0.21345 -0.15616 0.00428 56 18 H 1S 0.13110 -0.09238 -0.00535 0.23806 -0.08064 57 19 H 1S 0.12931 0.08347 0.03805 0.24807 0.08205 16 17 18 19 20 O O O O O Eigenvalues -- -0.55370 -0.54525 -0.53984 -0.52410 -0.52277 1 1 C 1S 0.00000 0.00006 0.01595 -0.04248 -0.01770 2 1PX 0.00002 -0.00008 0.13671 0.28059 0.22183 3 1PY -0.00001 -0.00001 -0.15710 0.28360 0.01652 4 1PZ 0.15352 -0.12424 0.00012 -0.00007 -0.00008 5 2 C 1S 0.00000 -0.00006 0.01539 -0.03948 0.02077 6 1PX 0.00001 0.00009 0.13226 0.26916 -0.24244 7 1PY 0.00001 -0.00001 0.15991 -0.27276 0.03464 8 1PZ 0.13701 0.13200 0.00012 -0.00007 0.00009 9 3 C 1S 0.00001 -0.00008 -0.02120 0.00975 0.06333 10 1PX 0.00004 0.00002 -0.21806 -0.07726 -0.02045 11 1PY -0.00001 -0.00015 0.02078 -0.00232 0.44605 12 1PZ 0.08162 0.07182 0.00015 0.00002 0.00003 13 4 C 1S -0.00001 0.00002 0.00757 0.05100 0.03522 14 1PX 0.00000 -0.00014 0.11816 0.25353 0.24601 15 1PY 0.00001 -0.00003 -0.17673 0.25717 0.00889 16 1PZ 0.05689 0.02520 0.00005 -0.00005 -0.00005 17 5 C 1S 0.00000 -0.00002 0.00561 0.04861 -0.03900 18 1PX -0.00002 0.00015 0.11836 0.23509 -0.26383 19 1PY -0.00001 -0.00002 0.17912 -0.24755 0.02651 20 1PZ 0.05973 -0.02145 0.00006 -0.00006 0.00006 21 6 C 1S -0.00001 0.00008 -0.01750 0.00190 -0.06440 22 1PX 0.00004 -0.00002 -0.21847 -0.07573 0.00832 23 1PY 0.00000 -0.00014 -0.02854 0.04064 0.44321 24 1PZ 0.09010 -0.06653 0.00015 0.00001 0.00000 25 7 C 1S -0.00002 -0.00002 0.05460 0.00972 -0.00817 26 1PX 0.00004 0.00012 -0.02609 -0.26153 -0.12047 27 1PY 0.00001 -0.00028 0.04327 -0.25750 -0.15723 28 1PZ 0.22920 -0.52510 0.00022 0.00002 -0.00008 29 8 C 1S -0.00002 0.00002 0.05672 0.00987 0.00834 30 1PX 0.00005 -0.00011 -0.03364 -0.25115 0.14317 31 1PY 0.00001 -0.00030 -0.05848 0.24780 -0.17806 32 1PZ 0.15928 0.53688 0.00021 0.00004 0.00007 33 9 H 1S 0.00001 0.00007 -0.02682 0.00136 -0.29064 34 10 H 1S 0.00000 0.00011 -0.00318 -0.23085 -0.14032 35 11 H 1S 0.00002 -0.00012 -0.00818 -0.21463 0.15875 36 12 H 1S 0.00000 -0.00007 -0.02616 0.02698 0.28793 37 13 H 1S -0.12959 0.30728 0.03869 -0.12769 -0.07588 38 14 H 1S -0.08869 -0.31281 0.04440 -0.12236 0.08673 39 15 S 1S 0.00007 0.00000 -0.10981 0.00209 -0.00006 40 1PX -0.00013 0.00000 0.39261 0.01511 -0.00080 41 1PY 0.00002 0.00023 -0.00520 -0.00679 0.06871 42 1PZ -0.30347 -0.02121 0.00012 -0.00001 0.00000 43 1D 0 -0.00002 -0.00001 -0.10914 -0.00517 0.00041 44 1D+1 -0.08312 -0.00822 0.00008 -0.00001 0.00000 45 1D-1 0.00108 -0.01875 0.00000 0.00000 0.00000 46 1D+2 0.00001 0.00000 0.05275 0.01163 -0.00098 47 1D-2 0.00000 0.00004 -0.00141 -0.00132 0.01181 48 16 O 1S -0.29292 -0.02059 -0.07918 -0.00493 0.00037 49 1PX -0.32061 -0.02174 0.42144 0.02588 -0.00168 50 1PY 0.00053 0.03953 -0.00666 -0.00884 0.09155 51 1PZ 0.40778 0.03287 0.27742 0.02459 -0.00197 52 17 O 1S 0.29307 0.02060 -0.07901 -0.00489 0.00036 53 1PX 0.31971 0.02168 0.42190 0.02594 -0.00168 54 1PY -0.00052 -0.03899 -0.00665 -0.00884 0.09154 55 1PZ 0.40852 0.03291 -0.27667 -0.02446 0.00197 56 18 H 1S 0.12953 -0.30732 0.03899 -0.12776 -0.07603 57 19 H 1S 0.08863 0.31284 0.04469 -0.12242 0.08689 21 22 23 24 25 O O O O O Eigenvalues -- -0.46986 -0.45997 -0.45866 -0.45344 -0.45025 1 1 C 1S -0.00002 -0.01272 0.00001 0.00001 0.00840 2 1PX 0.00000 0.29878 -0.00038 0.00000 -0.03435 3 1PY -0.00003 -0.02056 0.00002 0.00005 0.29432 4 1PZ 0.24303 -0.00003 -0.01220 -0.01964 0.00006 5 2 C 1S -0.00002 0.01327 -0.00001 0.00001 0.00804 6 1PX 0.00001 -0.29195 0.00038 0.00003 -0.02259 7 1PY 0.00002 -0.02943 0.00003 -0.00005 -0.29508 8 1PZ 0.24481 0.00003 0.00908 -0.01729 0.00005 9 3 C 1S 0.00004 -0.03055 0.00003 -0.00001 -0.02129 10 1PX 0.00018 0.33591 -0.00042 -0.00005 -0.03026 11 1PY -0.00010 0.00458 -0.00001 0.00006 0.33284 12 1PZ 0.37546 -0.00011 0.00511 -0.05468 0.00014 13 4 C 1S -0.00001 0.02837 -0.00003 0.00000 0.00182 14 1PX 0.00005 -0.35113 0.00044 0.00001 0.01061 15 1PY 0.00014 -0.01122 0.00001 -0.00007 -0.37392 16 1PZ 0.44618 0.00006 -0.00124 -0.07741 0.00017 17 5 C 1S -0.00001 -0.02741 0.00003 0.00000 0.00226 18 1PX 0.00004 0.35496 -0.00045 -0.00002 -0.00293 19 1PY -0.00016 -0.00048 0.00000 0.00007 0.37403 20 1PZ 0.44551 -0.00006 -0.00813 -0.07818 0.00019 21 6 C 1S 0.00004 0.02935 -0.00003 -0.00001 -0.02163 22 1PX 0.00019 -0.34042 0.00043 -0.00002 -0.01755 23 1PY 0.00009 -0.00483 0.00000 -0.00006 -0.33505 24 1PZ 0.37375 0.00012 -0.01217 -0.05659 0.00012 25 7 C 1S 0.00000 0.08295 -0.00010 0.00000 0.02606 26 1PX 0.00014 -0.10587 0.00014 -0.00005 -0.17953 27 1PY -0.00011 -0.26150 0.00032 0.00002 -0.04313 28 1PZ -0.21565 0.00012 -0.02830 0.05896 -0.00010 29 8 C 1S 0.00000 -0.08595 0.00011 0.00000 0.02489 30 1PX 0.00014 0.10289 -0.00014 -0.00006 -0.18332 31 1PY 0.00013 -0.26237 0.00032 0.00000 0.04229 32 1PZ -0.21281 -0.00013 0.03429 0.06619 -0.00010 33 9 H 1S 0.00010 -0.01290 0.00001 -0.00005 -0.29069 34 10 H 1S -0.00004 0.26958 -0.00034 0.00001 0.15503 35 11 H 1S -0.00003 -0.27157 0.00034 0.00003 0.15686 36 12 H 1S 0.00010 0.01274 -0.00002 -0.00005 -0.29170 37 13 H 1S 0.14204 -0.06822 0.01469 -0.03627 -0.03487 38 14 H 1S 0.13964 0.06763 -0.01828 -0.04037 -0.03492 39 15 S 1S 0.00000 -0.00222 0.00000 0.00000 -0.02531 40 1PX 0.00002 0.00112 0.00000 0.00005 0.01431 41 1PY 0.00000 0.00667 0.00000 0.00000 -0.00080 42 1PZ -0.00831 0.00000 0.00244 -0.08342 0.00002 43 1D 0 -0.00001 0.00530 0.00000 0.00018 0.05064 44 1D+1 0.04408 0.00000 -0.00449 0.19326 -0.00007 45 1D-1 0.00292 0.00025 0.20505 0.00346 0.00000 46 1D+2 -0.00001 -0.00182 0.00001 -0.00010 -0.00497 47 1D-2 0.00000 -0.01680 -0.00008 -0.00001 -0.00128 48 16 O 1S 0.00730 -0.00090 -0.00026 0.00299 -0.00867 49 1PX -0.06905 -0.01216 0.00934 -0.51954 -0.10413 50 1PY -0.00945 -0.04082 -0.69056 -0.01351 -0.00388 51 1PZ -0.09946 -0.00046 0.01241 -0.43747 0.01039 52 17 O 1S -0.00729 -0.00091 0.00026 -0.00299 -0.00867 53 1PX 0.06938 -0.01214 -0.00932 0.51996 -0.10425 54 1PY 0.00946 -0.03906 0.69067 0.01354 -0.00388 55 1PZ -0.09942 0.00043 0.01244 -0.43693 -0.01039 56 18 H 1S -0.14201 -0.06819 -0.01451 0.03624 -0.03500 57 19 H 1S -0.13961 0.06761 0.01810 0.04034 -0.03504 26 27 28 29 30 O O O O V Eigenvalues -- -0.39423 -0.35844 -0.34803 -0.32343 -0.07397 1 1 C 1S -0.03907 -0.00002 0.00001 0.02678 0.03728 2 1PX -0.07917 0.00001 0.00014 -0.07189 0.01915 3 1PY 0.11752 0.00003 -0.00004 -0.04454 -0.04723 4 1PZ 0.00025 -0.25445 0.51214 -0.00008 0.00008 5 2 C 1S -0.03636 0.00003 0.00000 -0.03371 0.04037 6 1PX -0.09738 0.00000 0.00016 0.06423 0.01813 7 1PY -0.11575 0.00004 0.00001 -0.05507 0.05237 8 1PZ 0.00028 0.26101 0.50964 -0.00003 0.00010 9 3 C 1S 0.04534 0.00004 -0.00001 -0.05102 -0.05516 10 1PX 0.10611 0.00023 -0.00002 -0.09831 -0.06952 11 1PY 0.06969 0.00000 -0.00002 -0.00950 -0.03263 12 1PZ -0.00008 0.57606 0.03823 0.00043 0.00020 13 4 C 1S -0.01389 -0.00001 0.00000 0.01326 0.01118 14 1PX -0.04969 0.00001 -0.00008 0.05431 0.01686 15 1PY -0.02782 0.00000 0.00001 -0.01144 -0.00383 16 1PZ -0.00031 0.29285 -0.44597 0.00028 -0.00015 17 5 C 1S -0.01211 0.00001 0.00000 -0.01492 0.01182 18 1PX -0.03291 0.00000 -0.00010 -0.05804 0.01793 19 1PY 0.02842 0.00002 0.00000 -0.01241 0.00494 20 1PZ -0.00033 -0.30018 -0.44130 -0.00019 -0.00014 21 6 C 1S 0.03785 -0.00005 0.00001 0.05754 -0.05748 22 1PX 0.08284 -0.00024 0.00002 0.11030 -0.07332 23 1PY -0.06545 0.00003 0.00001 -0.01271 0.03129 24 1PZ -0.00011 -0.57588 0.04658 -0.00046 0.00021 25 7 C 1S 0.02448 -0.00005 0.00002 0.07820 -0.10753 26 1PX 0.18822 -0.00034 0.00004 0.46528 -0.38815 27 1PY -0.22535 0.00030 -0.00005 -0.41316 0.36108 28 1PZ 0.00005 0.07668 -0.12845 0.00031 -0.00026 29 8 C 1S 0.03347 0.00005 0.00000 -0.08220 -0.11236 30 1PX 0.24543 0.00030 -0.00009 -0.42616 -0.36531 31 1PY 0.26993 0.00026 -0.00007 -0.38085 -0.34637 32 1PZ 0.00009 -0.07866 -0.12732 -0.00028 -0.00027 33 9 H 1S -0.04007 0.00002 0.00001 -0.02017 0.00589 34 10 H 1S 0.04406 0.00004 -0.00001 -0.03557 -0.01319 35 11 H 1S 0.03176 -0.00004 0.00000 0.03862 -0.01403 36 12 H 1S -0.04250 -0.00001 0.00001 0.01721 0.00493 37 13 H 1S -0.04728 -0.06196 0.11000 -0.04632 0.01867 38 14 H 1S -0.05499 0.06302 0.10843 0.04395 0.02082 39 15 S 1S 0.32357 -0.00003 -0.00032 0.03124 0.43502 40 1PX -0.27500 0.00002 0.00025 -0.01986 -0.06265 41 1PY -0.00759 -0.00012 0.00003 0.25030 0.02393 42 1PZ -0.00015 -0.00009 -0.00216 0.00000 -0.00003 43 1D 0 -0.26448 0.00002 0.00019 -0.01592 -0.16182 44 1D+1 0.00025 0.00013 0.00188 0.00001 0.00012 45 1D-1 0.00002 -0.00046 -0.00001 -0.00006 0.00001 46 1D+2 0.01577 0.00000 0.00000 -0.00240 -0.05222 47 1D-2 0.00877 0.00007 -0.00002 -0.11751 -0.00581 48 16 O 1S 0.04220 -0.00004 -0.00105 0.00077 -0.04403 49 1PX 0.42735 0.00086 0.01219 0.01932 0.11534 50 1PY 0.01829 0.00628 0.00062 -0.25607 -0.01381 51 1PZ -0.17308 0.00006 0.00051 -0.01612 -0.28071 52 17 O 1S 0.04220 0.00004 0.00101 0.00077 -0.04403 53 1PX 0.42714 -0.00091 -0.01271 0.01930 0.11505 54 1PY 0.01828 -0.00596 -0.00070 -0.25607 -0.01383 55 1PZ 0.17352 0.00002 0.00013 0.01613 0.28084 56 18 H 1S -0.04742 0.06200 -0.10995 -0.04628 0.01864 57 19 H 1S -0.05515 -0.06305 -0.10834 0.04396 0.02079 31 32 33 34 35 V V V V V Eigenvalues -- 0.00484 0.00514 0.01015 0.05674 0.08916 1 1 C 1S -0.00004 -0.00002 -0.01558 0.01009 -0.00001 2 1PX -0.00013 -0.00009 -0.00367 0.03657 0.00008 3 1PY 0.00018 0.00005 0.05300 0.02754 0.00002 4 1PZ -0.45276 -0.37147 0.00169 -0.00005 0.38182 5 2 C 1S 0.00002 -0.00001 0.01081 0.01468 0.00001 6 1PX 0.00013 -0.00004 -0.00219 0.04213 -0.00008 7 1PY 0.00017 0.00002 0.05567 -0.02280 0.00003 8 1PZ 0.55322 -0.19187 -0.00170 -0.00006 -0.38072 9 3 C 1S 0.00010 0.00004 0.03098 0.01963 0.00001 10 1PX 0.00008 0.00017 0.03354 0.02586 0.00011 11 1PY 0.00005 0.00001 0.01729 0.00984 0.00001 12 1PZ -0.10248 0.56317 -0.00006 0.00002 0.40213 13 4 C 1S -0.00002 -0.00001 -0.00735 0.00068 0.00000 14 1PX -0.00012 -0.00009 -0.01157 0.00230 -0.00010 15 1PY 0.00003 0.00001 0.00864 -0.00073 0.00002 16 1PZ -0.41701 -0.37656 0.00166 0.00000 -0.42815 17 5 C 1S 0.00002 0.00000 0.00627 0.00099 0.00000 18 1PX 0.00014 -0.00004 0.01007 0.00260 0.00010 19 1PY 0.00001 0.00001 0.00843 0.00126 0.00000 20 1PZ 0.52229 -0.20627 -0.00169 -0.00002 0.42878 21 6 C 1S -0.00009 0.00001 -0.02841 0.01734 -0.00001 22 1PX -0.00012 0.00014 -0.03123 0.02361 -0.00011 23 1PY 0.00005 -0.00002 0.01461 -0.00784 0.00002 24 1PZ -0.10020 0.56283 0.00010 0.00003 -0.40372 25 7 C 1S -0.00022 -0.00001 -0.07226 0.03465 -0.00002 26 1PX -0.00062 -0.00001 -0.20679 0.13899 -0.00007 27 1PY 0.00054 0.00000 0.17885 -0.10464 0.00007 28 1PZ 0.01488 0.00898 -0.00018 0.00007 0.01702 29 8 C 1S 0.00026 0.00007 0.08372 0.04546 0.00002 30 1PX 0.00064 0.00020 0.21847 0.16095 0.00007 31 1PY 0.00057 0.00018 0.19298 0.12393 0.00007 32 1PZ -0.01713 0.00304 0.00020 0.00009 -0.01759 33 9 H 1S 0.00003 0.00000 0.01074 -0.00320 0.00001 34 10 H 1S 0.00003 0.00001 0.00986 0.00507 0.00001 35 11 H 1S -0.00003 0.00000 -0.00917 0.00441 -0.00001 36 12 H 1S -0.00003 -0.00001 -0.01026 -0.00423 -0.00001 37 13 H 1S -0.06570 -0.05220 -0.01698 -0.00008 0.06463 38 14 H 1S 0.07940 -0.02622 0.01903 0.00098 -0.06500 39 15 S 1S -0.00006 -0.00011 -0.02271 0.12716 0.00000 40 1PX -0.00006 -0.00007 -0.02286 0.76148 0.00001 41 1PY 0.00267 0.00044 0.77584 0.02636 0.00007 42 1PZ -0.00007 -0.00139 0.00001 0.00039 -0.00132 43 1D 0 0.00003 0.00004 0.00964 -0.15906 0.00000 44 1D+1 0.00000 0.00093 -0.00001 0.00007 0.00071 45 1D-1 0.00068 0.00008 -0.00004 0.00001 -0.00017 46 1D+2 0.00002 0.00002 0.00634 -0.14376 0.00000 47 1D-2 -0.00024 -0.00004 -0.06220 0.00317 0.00001 48 16 O 1S -0.00003 -0.00022 0.00655 -0.11158 -0.00029 49 1PX 0.00010 0.00059 0.00002 -0.12523 0.00047 50 1PY 0.00022 -0.00001 -0.32167 -0.01038 -0.00074 51 1PZ 0.00008 -0.00044 0.02414 -0.33103 -0.00029 52 17 O 1S 0.00007 0.00026 0.00655 -0.11158 0.00029 53 1PX -0.00010 -0.00061 0.00005 -0.12558 -0.00047 54 1PY -0.00245 -0.00036 -0.32166 -0.01040 0.00068 55 1PZ -0.00005 -0.00062 -0.02415 0.33090 -0.00029 56 18 H 1S 0.06555 0.05215 -0.01748 -0.00009 -0.06461 57 19 H 1S -0.07922 0.02622 0.01954 0.00097 0.06498 36 37 38 39 40 V V V V V Eigenvalues -- 0.09746 0.13568 0.14977 0.16229 0.17566 1 1 C 1S -0.00002 0.06092 0.09404 -0.43970 0.10794 2 1PX -0.00002 0.41168 0.10007 -0.28443 -0.11783 3 1PY -0.00001 0.07296 0.41882 0.29211 -0.26778 4 1PZ -0.00292 -0.00009 -0.00003 0.00005 0.00003 5 2 C 1S -0.00002 0.08645 -0.10048 0.45078 -0.00606 6 1PX -0.00003 0.43789 -0.07933 0.25742 0.11990 7 1PY 0.00002 -0.08206 0.41965 0.29048 -0.34588 8 1PZ -0.00501 -0.00009 0.00004 -0.00003 -0.00004 9 3 C 1S 0.00001 0.05216 0.11518 -0.07105 0.03113 10 1PX 0.00000 0.29901 0.02342 -0.00635 -0.18249 11 1PY 0.00000 0.02375 0.21661 0.05668 0.09434 12 1PZ 0.00374 -0.00008 -0.00002 -0.00001 0.00005 13 4 C 1S -0.00001 0.07398 0.00471 0.04616 0.18322 14 1PX -0.00001 0.17421 -0.08222 0.01978 -0.11046 15 1PY 0.00000 -0.06310 0.28789 0.03218 0.49658 16 1PZ -0.00196 -0.00004 0.00003 0.00000 0.00003 17 5 C 1S -0.00001 0.07122 -0.00001 -0.04985 -0.17195 18 1PX -0.00001 0.16526 0.09230 -0.04058 0.01816 19 1PY 0.00000 0.05364 0.29509 0.02770 0.50072 20 1PZ -0.00009 -0.00003 -0.00002 0.00000 0.00001 21 6 C 1S 0.00000 0.06098 -0.10889 0.06943 -0.03178 22 1PX 0.00000 0.30089 0.00508 -0.02518 0.07230 23 1PY 0.00000 -0.02619 0.21026 0.05825 0.12984 24 1PZ 0.00182 -0.00008 0.00002 0.00002 -0.00001 25 7 C 1S 0.00001 -0.18206 -0.10679 0.19759 -0.00338 26 1PX -0.00001 0.22898 0.27168 -0.17659 -0.10627 27 1PY -0.00001 0.24432 0.16345 -0.18996 -0.08376 28 1PZ -0.00565 -0.00009 0.00001 0.00011 -0.00001 29 8 C 1S 0.00001 -0.19664 0.09024 -0.19331 -0.02017 30 1PX -0.00001 0.26431 -0.26284 0.18151 0.17496 31 1PY 0.00001 -0.26217 0.14890 -0.18026 -0.13067 32 1PZ -0.00498 -0.00011 -0.00001 -0.00012 0.00002 33 9 H 1S 0.00000 -0.03922 0.17296 0.15006 0.08845 34 10 H 1S 0.00000 0.09363 0.10667 -0.00981 0.01704 35 11 H 1S 0.00000 0.09939 -0.09208 -0.00600 -0.10428 36 12 H 1S 0.00000 -0.03310 -0.17281 -0.15100 -0.12233 37 13 H 1S 0.02303 -0.02993 -0.06623 -0.03643 0.07493 38 14 H 1S 0.02764 -0.03664 0.07013 0.03559 -0.09350 39 15 S 1S 0.00000 0.00520 0.00140 -0.00038 -0.00128 40 1PX -0.00039 -0.05937 -0.00048 -0.00250 -0.00401 41 1PY -0.00002 0.00149 -0.03511 -0.02343 0.01496 42 1PZ 0.76283 0.00000 0.00000 0.00000 0.00000 43 1D 0 -0.00035 0.01282 0.00032 0.00088 0.00086 44 1D+1 -0.38095 -0.00003 0.00000 0.00000 0.00000 45 1D-1 0.00332 0.00000 -0.00001 0.00000 0.00001 46 1D+2 0.00020 -0.00306 0.00136 -0.00154 -0.00370 47 1D-2 0.00001 -0.00097 -0.00787 -0.01975 0.00594 48 16 O 1S 0.17303 0.00603 -0.00020 0.00029 0.00069 49 1PX -0.27725 0.01409 0.00046 0.00056 0.00045 50 1PY 0.00204 -0.00024 0.01103 0.01115 -0.00517 51 1PZ 0.16828 0.01342 -0.00070 0.00086 0.00190 52 17 O 1S -0.17303 0.00602 -0.00020 0.00029 0.00069 53 1PX 0.27707 0.01412 0.00046 0.00057 0.00045 54 1PY -0.00205 -0.00024 0.01104 0.01115 -0.00517 55 1PZ 0.16857 -0.01339 0.00070 -0.00086 -0.00189 56 18 H 1S -0.02302 -0.02989 -0.06632 -0.03656 0.07499 57 19 H 1S -0.02762 -0.03660 0.07024 0.03571 -0.09363 41 42 43 44 45 V V V V V Eigenvalues -- 0.17744 0.17829 0.18444 0.20213 0.20299 1 1 C 1S -0.31153 0.27064 -0.15773 -0.01456 -0.00007 2 1PX -0.02164 -0.34636 0.22639 0.19208 -0.00009 3 1PY -0.30019 0.03657 -0.10487 0.00390 0.00001 4 1PZ 0.00000 0.00007 -0.00004 0.00000 0.00797 5 2 C 1S -0.30149 -0.27693 -0.15978 0.01786 -0.00006 6 1PX 0.01816 0.34353 0.22368 -0.18820 0.00021 7 1PY 0.19547 0.05222 0.10479 -0.00483 0.00013 8 1PZ 0.00001 -0.00007 -0.00003 -0.00005 -0.09961 9 3 C 1S -0.01717 0.09594 0.36229 -0.30737 0.00027 10 1PX 0.28382 0.45794 -0.07627 0.15119 -0.00006 11 1PY 0.11291 0.07762 0.33389 -0.10164 0.00022 12 1PZ -0.00007 -0.00012 0.00001 0.00000 0.03229 13 4 C 1S -0.00654 0.12578 -0.19119 0.45701 -0.00043 14 1PX 0.22895 0.21740 -0.32439 0.08223 -0.00004 15 1PY 0.09186 -0.04377 0.12183 0.03510 0.00003 16 1PZ -0.00004 -0.00004 0.00008 -0.00003 -0.01036 17 5 C 1S -0.07055 -0.12692 -0.19134 -0.45309 0.00024 18 1PX 0.24750 -0.21344 -0.31915 -0.08777 0.00002 19 1PY 0.07267 -0.05089 -0.12892 0.03514 -0.00010 20 1PZ -0.00005 0.00004 0.00007 0.00003 0.00089 21 6 C 1S -0.01516 -0.09507 0.36140 0.31020 -0.00016 22 1PX 0.33388 -0.45611 -0.06396 -0.14806 0.00007 23 1PY -0.07425 0.06247 -0.33603 -0.10366 -0.00003 24 1PZ -0.00009 0.00012 -0.00001 0.00001 -0.00165 25 7 C 1S 0.10708 -0.02271 -0.00361 0.00880 0.00003 26 1PX -0.24525 -0.01136 -0.03946 0.05649 -0.00008 27 1PY -0.16950 -0.06382 0.03390 0.09856 0.00002 28 1PZ -0.00004 0.00007 -0.00013 -0.00009 0.15050 29 8 C 1S 0.08441 0.02500 -0.00606 -0.01880 0.00003 30 1PX -0.18446 0.00587 -0.03711 -0.05479 -0.00009 31 1PY 0.12186 -0.06094 -0.03353 0.10016 -0.00042 32 1PZ -0.00004 -0.00009 -0.00015 0.00053 0.62832 33 9 H 1S 0.13353 -0.01021 0.04553 0.14762 0.00000 34 10 H 1S 0.27828 0.07427 -0.06594 -0.27977 0.00032 35 11 H 1S 0.26540 -0.07054 -0.06601 0.27203 -0.00013 36 12 H 1S 0.09673 0.01138 0.04655 -0.15260 0.00016 37 13 H 1S 0.05150 0.05715 -0.00254 -0.05877 0.12696 38 14 H 1S 0.03054 -0.05633 -0.00129 0.06639 0.51860 39 15 S 1S 0.00458 0.00029 0.00888 -0.00009 0.00000 40 1PX 0.02313 -0.00024 -0.00428 0.00033 0.00000 41 1PY 0.00062 -0.01039 -0.00090 0.00626 0.00000 42 1PZ -0.00001 0.00000 -0.00001 -0.00002 -0.02629 43 1D 0 -0.00624 0.00016 0.00297 -0.00019 0.00001 44 1D+1 0.00002 0.00000 0.00000 0.00000 0.00559 45 1D-1 0.00000 0.00000 0.00000 -0.00001 -0.01295 46 1D+2 0.01686 0.00015 0.00749 0.00089 -0.00002 47 1D-2 -0.00011 -0.00623 -0.00124 0.01038 0.00000 48 16 O 1S -0.00331 -0.00001 -0.00094 -0.00006 -0.00631 49 1PX -0.00377 0.00007 0.00339 -0.00002 0.00836 50 1PY -0.00024 0.00314 0.00030 -0.00235 -0.00103 51 1PZ -0.00908 -0.00008 -0.00411 -0.00012 -0.00621 52 17 O 1S -0.00330 -0.00001 -0.00094 -0.00005 0.00631 53 1PX -0.00379 0.00007 0.00339 -0.00003 -0.00834 54 1PY -0.00024 0.00314 0.00030 -0.00235 0.00104 55 1PZ 0.00907 0.00008 0.00412 0.00011 -0.00623 56 18 H 1S 0.05166 0.05706 -0.00232 -0.05867 -0.12694 57 19 H 1S 0.03069 -0.05623 -0.00105 0.06557 -0.51871 46 47 48 49 50 V V V V V Eigenvalues -- 0.20629 0.21085 0.21806 0.21954 0.22109 1 1 C 1S 0.00000 0.11408 -0.05070 -0.01458 0.09497 2 1PX 0.00010 -0.01999 -0.00309 -0.06849 -0.00576 3 1PY -0.00012 0.12553 -0.04440 -0.06381 0.07957 4 1PZ -0.11587 0.00003 0.00000 0.00004 0.00001 5 2 C 1S -0.00004 0.11185 -0.04289 0.00032 0.09157 6 1PX -0.00004 -0.02992 -0.06919 0.03160 -0.00868 7 1PY -0.00008 -0.11649 0.11346 -0.01387 -0.07283 8 1PZ 0.05889 0.00002 0.00004 -0.00002 0.00001 9 3 C 1S -0.00005 -0.25691 0.05712 0.14643 0.12658 10 1PX -0.00003 -0.15065 0.01379 -0.00182 -0.20735 11 1PY 0.00004 0.28347 -0.04148 -0.24691 -0.11908 12 1PZ -0.01761 0.00004 0.00000 0.00000 0.00004 13 4 C 1S 0.00007 -0.13760 -0.03398 0.00426 -0.29703 14 1PX -0.00003 0.06571 -0.02522 0.12317 0.11734 15 1PY 0.00007 0.06871 -0.03959 0.20294 0.23521 16 1PZ 0.00576 -0.00001 0.00000 -0.00002 -0.00002 17 5 C 1S -0.00021 -0.13778 -0.01323 -0.08575 -0.29348 18 1PX 0.00004 0.06923 0.06586 -0.08313 0.15162 19 1PY -0.00002 -0.08342 -0.09837 0.12479 -0.25860 20 1PZ -0.01145 -0.00002 -0.00002 0.00002 -0.00004 21 6 C 1S 0.00007 -0.24120 0.14588 -0.05129 0.13702 22 1PX 0.00001 -0.14609 0.01701 -0.02690 -0.20991 23 1PY -0.00015 -0.27511 0.18881 -0.13780 0.14481 24 1PZ 0.03610 0.00002 0.00000 0.00000 0.00005 25 7 C 1S 0.00001 0.05953 0.19671 0.43462 -0.14062 26 1PX -0.00010 0.10005 0.01203 0.05655 0.02053 27 1PY 0.00034 0.10398 0.09569 0.24509 -0.04095 28 1PZ 0.62972 -0.00018 -0.00007 -0.00012 -0.00002 29 8 C 1S 0.00004 0.08851 0.48507 -0.12023 -0.09574 30 1PX 0.00002 0.09591 0.03414 -0.01263 0.02730 31 1PY 0.00007 -0.11403 -0.26188 0.07141 0.01747 32 1PZ -0.14971 -0.00013 -0.00015 0.00002 -0.00002 33 9 H 1S 0.00007 0.44768 -0.06992 -0.31681 -0.19137 34 10 H 1S -0.00005 0.17392 -0.01289 0.18052 0.38850 35 11 H 1S 0.00020 0.18314 0.10358 -0.05846 0.41805 36 12 H 1S 0.00009 0.42517 -0.26553 0.15915 -0.22686 37 13 H 1S 0.51622 -0.11153 -0.17473 -0.41074 0.11153 38 14 H 1S -0.12009 -0.13489 -0.44443 0.11672 0.06936 39 15 S 1S 0.00000 -0.00255 -0.00005 -0.00039 0.00072 40 1PX 0.00000 -0.00434 0.00879 0.00280 -0.00750 41 1PY 0.00000 0.00162 0.00752 -0.01238 0.00087 42 1PZ -0.01204 0.00001 0.00000 0.00000 0.00000 43 1D 0 0.00001 -0.00025 -0.00841 -0.00298 0.00557 44 1D+1 0.00274 -0.00001 0.00000 0.00000 -0.00001 45 1D-1 0.01728 0.00000 0.00001 -0.00001 0.00000 46 1D+2 -0.00001 -0.01560 -0.01225 -0.00598 -0.00312 47 1D-2 0.00000 0.00210 0.01007 -0.01631 0.00089 48 16 O 1S -0.00293 0.00152 0.00094 0.00048 0.00013 49 1PX 0.00401 -0.00145 -0.00787 -0.00310 0.00390 50 1PY 0.00108 -0.00082 -0.00521 0.00885 -0.00058 51 1PZ -0.00286 0.00394 0.00133 0.00095 0.00067 52 17 O 1S 0.00293 0.00151 0.00094 0.00048 0.00012 53 1PX -0.00400 -0.00144 -0.00786 -0.00310 0.00390 54 1PY -0.00108 -0.00082 -0.00522 0.00885 -0.00058 55 1PZ -0.00287 -0.00394 -0.00134 -0.00096 -0.00066 56 18 H 1S -0.51627 -0.11131 -0.17468 -0.41072 0.11161 57 19 H 1S 0.12003 -0.13478 -0.44440 0.11676 0.06942 51 52 53 54 55 V V V V V Eigenvalues -- 0.22264 0.22836 0.26139 0.26622 0.26785 1 1 C 1S -0.01793 0.13645 -0.00343 0.00815 0.00000 2 1PX 0.13383 -0.13211 -0.01246 0.00189 0.00000 3 1PY -0.10617 -0.20408 0.00673 0.00594 0.00000 4 1PZ -0.00005 0.00004 0.00000 0.00000 0.00219 5 2 C 1S 0.01803 -0.13791 0.00340 0.00917 0.00000 6 1PX -0.13067 0.13370 0.01357 0.00244 0.00000 7 1PY -0.10856 -0.19489 0.00729 -0.00621 0.00000 8 1PZ 0.00004 -0.00005 0.00000 0.00000 -0.00246 9 3 C 1S -0.27710 -0.02444 0.00689 -0.00268 0.00000 10 1PX -0.01394 -0.00947 0.00024 -0.00545 0.00000 11 1PY 0.06172 0.31922 0.00239 -0.00097 0.00000 12 1PZ 0.00000 0.00001 0.00000 0.00000 0.00058 13 4 C 1S -0.16503 -0.09798 -0.00174 -0.00155 0.00000 14 1PX 0.38689 -0.18854 -0.00414 0.00063 0.00000 15 1PY 0.00018 -0.19109 0.00042 0.00143 0.00000 16 1PZ -0.00008 0.00004 0.00000 0.00000 -0.00011 17 5 C 1S 0.15933 0.09726 0.00151 -0.00153 0.00000 18 1PX -0.38417 0.19600 0.00389 0.00063 0.00000 19 1PY -0.01710 -0.18679 0.00039 -0.00133 0.00000 20 1PZ 0.00008 -0.00005 0.00000 0.00000 0.00009 21 6 C 1S 0.28634 0.03021 -0.00631 -0.00253 0.00000 22 1PX 0.00939 0.00021 -0.00028 -0.00521 0.00000 23 1PY 0.07164 0.32935 0.00192 0.00066 0.00000 24 1PZ 0.00000 0.00001 0.00000 0.00000 -0.00052 25 7 C 1S 0.01558 0.24482 0.02497 -0.00694 0.00000 26 1PX 0.00148 0.00471 0.03309 -0.00052 0.00001 27 1PY 0.04327 0.12320 -0.02813 0.02017 0.00000 28 1PZ 0.00004 -0.00005 0.00002 0.00000 -0.01241 29 8 C 1S -0.00860 -0.20716 -0.02981 -0.00651 0.00000 30 1PX -0.00086 0.00354 -0.03762 0.00194 -0.00001 31 1PY 0.03872 0.10519 -0.03257 -0.02195 0.00000 32 1PZ -0.00003 0.00005 -0.00002 0.00000 0.01493 33 9 H 1S 0.23752 0.27066 -0.00371 0.00049 0.00000 34 10 H 1S 0.38941 -0.14785 -0.00117 0.00156 0.00000 35 11 H 1S -0.38143 0.15027 0.00123 0.00150 0.00000 36 12 H 1S -0.25264 -0.28320 0.00352 0.00049 0.00000 37 13 H 1S -0.02436 -0.20620 -0.00812 -0.00126 -0.00515 38 14 H 1S 0.01767 0.17126 0.00938 -0.00217 0.00615 39 15 S 1S -0.00015 -0.00028 0.00046 -0.04545 0.00000 40 1PX 0.00027 0.00007 -0.00132 0.02379 0.00000 41 1PY 0.00679 -0.00774 0.04566 -0.00156 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00001 -0.00189 43 1D 0 -0.00040 -0.00014 -0.01152 -0.54124 0.00005 44 1D+1 0.00000 0.00000 0.00006 0.00092 0.00339 45 1D-1 0.00001 -0.00001 0.00056 -0.00002 0.97831 46 1D+2 0.00023 -0.00006 0.03434 0.81228 0.00003 47 1D-2 0.01394 -0.01153 0.98762 -0.03504 -0.00056 48 16 O 1S 0.00002 0.00004 0.00048 0.02429 -0.00055 49 1PX -0.00019 -0.00020 -0.00357 -0.14258 0.00122 50 1PY -0.00276 0.00632 -0.08478 0.00298 0.14555 51 1PZ 0.00005 0.00017 -0.00001 0.01046 -0.00100 52 17 O 1S 0.00002 0.00004 0.00048 0.02429 0.00055 53 1PX -0.00019 -0.00020 -0.00357 -0.14257 -0.00122 54 1PY -0.00276 0.00632 -0.08480 0.00298 -0.14554 55 1PZ -0.00005 -0.00017 0.00000 -0.01060 -0.00101 56 18 H 1S -0.02444 -0.20620 -0.00812 -0.00127 0.00515 57 19 H 1S 0.01773 0.17126 0.00938 -0.00219 -0.00614 56 57 V V Eigenvalues -- 0.28542 0.30963 1 1 C 1S 0.00322 0.00000 2 1PX -0.00384 0.00000 3 1PY 0.00357 0.00000 4 1PZ 0.00000 -0.00042 5 2 C 1S 0.00380 0.00000 6 1PX -0.00384 0.00000 7 1PY -0.00432 0.00000 8 1PZ 0.00000 -0.00055 9 3 C 1S -0.00273 0.00000 10 1PX -0.00162 0.00000 11 1PY -0.00172 0.00000 12 1PZ 0.00000 0.00006 13 4 C 1S 0.00030 0.00000 14 1PX 0.00081 0.00000 15 1PY -0.00008 0.00000 16 1PZ 0.00000 -0.00001 17 5 C 1S 0.00026 0.00000 18 1PX 0.00069 0.00000 19 1PY 0.00014 0.00000 20 1PZ 0.00000 -0.00001 21 6 C 1S -0.00243 0.00000 22 1PX -0.00144 0.00000 23 1PY 0.00151 0.00000 24 1PZ 0.00000 0.00004 25 7 C 1S 0.01343 0.00000 26 1PX 0.02190 0.00000 27 1PY -0.00880 0.00000 28 1PZ 0.00001 0.00241 29 8 C 1S 0.01559 0.00000 30 1PX 0.02517 0.00000 31 1PY 0.00917 0.00000 32 1PZ 0.00001 0.00345 33 9 H 1S 0.00096 0.00000 34 10 H 1S 0.00021 0.00000 35 11 H 1S 0.00017 0.00000 36 12 H 1S 0.00084 0.00000 37 13 H 1S -0.00583 0.00278 38 14 H 1S -0.00671 0.00344 39 15 S 1S 0.12577 0.00000 40 1PX 0.10217 -0.00013 41 1PY 0.00122 -0.00001 42 1PZ 0.00005 0.26148 43 1D 0 0.74900 0.00083 44 1D+1 -0.00041 0.89371 45 1D-1 -0.00006 -0.00212 46 1D+2 0.55715 -0.00046 47 1D-2 -0.00931 -0.00003 48 16 O 1S -0.08125 0.10799 49 1PX 0.12779 -0.04724 50 1PY -0.00087 0.00068 51 1PZ -0.16494 0.22918 52 17 O 1S -0.08125 -0.10800 53 1PX 0.12762 0.04701 54 1PY -0.00088 -0.00070 55 1PZ 0.16506 0.22924 56 18 H 1S -0.00583 -0.00278 57 19 H 1S -0.00671 -0.00344 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.08297 2 1PX -0.00085 0.94951 3 1PY -0.00646 -0.01073 0.94563 4 1PZ -0.00001 0.00000 0.00000 0.99544 5 2 C 1S 0.30617 0.02611 -0.48666 -0.00004 1.08320 6 1PX 0.01154 0.10923 -0.01641 0.00013 -0.00171 7 1PY 0.48691 0.03746 -0.61208 -0.00006 0.00753 8 1PZ -0.00002 0.00014 0.00000 0.66437 -0.00001 9 3 C 1S -0.00835 0.00105 0.00484 0.00001 0.29368 10 1PX -0.01473 0.00215 0.01596 0.00001 0.42651 11 1PY -0.01899 -0.01749 0.01596 0.00001 0.25367 12 1PZ 0.00000 0.00000 0.00000 0.01395 -0.00011 13 4 C 1S -0.02378 0.01461 0.00577 -0.00001 -0.00248 14 1PX -0.01211 0.00037 0.01184 -0.00007 -0.01951 15 1PY -0.01072 0.01741 -0.01268 0.00000 0.00003 16 1PZ 0.00001 -0.00008 0.00000 -0.32894 0.00001 17 5 C 1S -0.00238 0.00411 0.00008 -0.00001 -0.02379 18 1PX -0.01927 0.01518 -0.01746 -0.00002 -0.01247 19 1PY -0.00052 0.00849 0.00595 0.00000 0.01031 20 1PZ 0.00001 0.00000 0.00000 -0.01040 0.00002 21 6 C 1S 0.29342 -0.42802 0.21101 0.00014 -0.00852 22 1PX 0.43359 -0.47515 0.29224 0.00031 -0.01555 23 1PY -0.24091 0.31560 -0.05898 -0.00011 0.01891 24 1PZ -0.00012 0.00027 -0.00008 0.64412 0.00000 25 7 C 1S 0.27965 0.39387 0.24274 -0.00003 -0.01256 26 1PX -0.37411 -0.37364 -0.41072 0.00031 0.01157 27 1PY -0.31785 -0.41333 -0.09643 -0.00011 0.02525 28 1PZ 0.00009 0.00014 0.00002 0.15071 0.00000 29 8 C 1S -0.01229 -0.00242 0.01570 0.00001 0.27837 30 1PX 0.01305 0.02027 -0.04125 0.00001 -0.38036 31 1PY -0.02479 0.01869 0.02215 0.00003 0.30974 32 1PZ 0.00000 0.00000 -0.00001 -0.04463 0.00010 33 9 H 1S 0.04496 0.00507 -0.05819 -0.00001 -0.01396 34 10 H 1S 0.00641 -0.00622 -0.00200 0.00000 0.04674 35 11 H 1S 0.04667 -0.05664 0.02775 0.00002 0.00636 36 12 H 1S -0.01406 0.02420 -0.00093 -0.00001 0.04507 37 13 H 1S -0.00541 -0.00930 0.00479 -0.02978 0.02246 38 14 H 1S 0.02288 0.00050 -0.03090 0.06602 -0.00452 39 15 S 1S -0.03074 -0.03383 0.03866 -0.00011 -0.03266 40 1PX 0.01011 -0.00342 -0.02155 0.00005 0.00991 41 1PY 0.01291 -0.01461 -0.03343 0.00007 -0.01393 42 1PZ 0.00001 0.00001 -0.00001 0.00221 0.00001 43 1D 0 0.01350 0.01374 -0.01373 0.00004 0.01448 44 1D+1 -0.00001 -0.00001 0.00001 -0.00080 -0.00001 45 1D-1 0.00000 0.00000 0.00001 0.00074 0.00000 46 1D+2 0.00552 0.01060 0.00071 0.00001 0.00669 47 1D-2 -0.00447 0.00014 0.01096 -0.00003 0.00446 48 16 O 1S 0.00266 0.00503 -0.00135 0.00053 0.00296 49 1PX -0.00858 -0.00723 0.01306 -0.00072 -0.00908 50 1PY -0.00416 0.00639 0.01865 0.00148 0.00450 51 1PZ 0.02028 0.02566 -0.01773 0.00052 0.02204 52 17 O 1S 0.00265 0.00503 -0.00135 -0.00051 0.00295 53 1PX -0.00855 -0.00720 0.01304 0.00065 -0.00905 54 1PY -0.00416 0.00639 0.01865 -0.00157 0.00451 55 1PZ -0.02029 -0.02566 0.01775 0.00040 -0.02205 56 18 H 1S -0.00541 -0.00929 0.00480 0.02975 0.02250 57 19 H 1S 0.02292 0.00048 -0.03095 -0.06599 -0.00452 6 7 8 9 10 6 1PX 0.94700 7 1PY 0.01231 0.94606 8 1PZ 0.00000 -0.00001 0.99752 9 3 C 1S -0.42148 -0.22445 0.00013 1.10840 10 1PX -0.45625 -0.30504 0.00029 -0.00100 0.96987 11 1PY -0.32740 -0.07781 0.00009 -0.06806 -0.00490 12 1PZ 0.00025 0.00006 0.64424 0.00001 0.00002 13 4 C 1S 0.00390 0.00019 -0.00001 0.29403 -0.42399 14 1PX 0.01456 0.01802 -0.00002 0.44082 -0.46397 15 1PY -0.00801 0.00615 0.00000 -0.23053 0.31722 16 1PZ 0.00000 0.00000 -0.01186 -0.00011 0.00025 17 5 C 1S 0.01471 -0.00538 -0.00001 0.00226 0.00239 18 1PX 0.00125 -0.01160 -0.00007 -0.00677 0.01212 19 1PY -0.01701 -0.01358 0.00001 0.00513 -0.02091 20 1PZ -0.00008 0.00002 -0.32903 0.00000 -0.00001 21 6 C 1S 0.00094 -0.00463 0.00001 -0.02819 -0.00360 22 1PX 0.00167 -0.01610 0.00001 -0.00422 -0.03162 23 1PY 0.01735 0.01613 -0.00001 0.01912 0.00244 24 1PZ 0.00000 0.00000 0.01487 0.00001 -0.00006 25 7 C 1S -0.00218 -0.01586 0.00001 0.01592 0.02087 26 1PX 0.01890 0.04154 0.00002 -0.05435 -0.07274 27 1PY -0.01948 0.02095 -0.00002 0.00193 0.00325 28 1PZ 0.00000 0.00001 -0.04436 -0.00001 -0.00002 29 8 C 1S 0.39936 -0.22852 -0.00004 -0.01984 -0.01712 30 1PX -0.39753 0.39980 0.00032 0.01599 -0.00373 31 1PY 0.40625 -0.07944 0.00010 -0.00476 -0.03320 32 1PZ 0.00015 -0.00002 0.14956 -0.00002 -0.00003 33 9 H 1S 0.02441 0.00184 -0.00001 0.56864 0.01373 34 10 H 1S -0.05567 -0.02960 0.00002 -0.01973 0.01351 35 11 H 1S -0.00637 0.00191 0.00000 0.04254 -0.05548 36 12 H 1S 0.00349 0.05831 0.00000 0.01009 0.00035 37 13 H 1S -0.00037 0.03045 0.06650 -0.00064 -0.00114 38 14 H 1S -0.00776 -0.00668 -0.02954 0.00063 0.00506 39 15 S 1S -0.03370 -0.04202 -0.00012 0.03615 0.04973 40 1PX -0.00505 0.02231 0.00005 -0.02636 -0.03024 41 1PY 0.01634 -0.03669 -0.00008 -0.03014 -0.03642 42 1PZ 0.00001 0.00001 0.00264 -0.00002 -0.00002 43 1D 0 0.01395 0.01470 0.00004 -0.01464 -0.01940 44 1D+1 -0.00001 -0.00001 -0.00113 0.00001 0.00002 45 1D-1 0.00000 0.00001 -0.00063 0.00001 0.00001 46 1D+2 0.01204 -0.00032 0.00001 -0.00186 -0.00372 47 1D-2 -0.00065 0.01225 0.00003 0.00809 0.00844 48 16 O 1S 0.00537 0.00153 0.00069 -0.00074 -0.00188 49 1PX -0.00688 -0.01393 -0.00119 0.01344 0.01707 50 1PY -0.00721 0.02140 -0.00149 0.01362 0.01590 51 1PZ 0.02663 0.01915 0.00065 -0.01747 -0.02517 52 17 O 1S 0.00536 0.00154 -0.00067 -0.00074 -0.00188 53 1PX -0.00684 -0.01391 0.00112 0.01342 0.01704 54 1PY -0.00721 0.02140 0.00160 0.01362 0.01589 55 1PZ -0.02663 -0.01916 0.00052 0.01748 0.02519 56 18 H 1S -0.00039 0.03050 -0.06647 -0.00064 -0.00115 57 19 H 1S -0.00775 -0.00669 0.02950 0.00058 0.00499 11 12 13 14 15 11 1PY 1.07084 12 1PZ 0.00000 1.01852 13 4 C 1S 0.24762 0.00010 1.10435 14 1PX 0.31734 0.00026 -0.06203 1.03813 15 1PY -0.07180 -0.00009 -0.03454 0.03992 0.99935 16 1PZ -0.00009 0.68389 0.00002 0.00000 -0.00001 17 5 C 1S -0.01043 0.00000 0.28809 -0.00239 0.49111 18 1PX 0.01018 -0.00001 0.01257 0.10000 0.00518 19 1PY 0.01725 0.00000 -0.49098 0.01757 -0.64788 20 1PZ 0.00000 -0.00593 -0.00001 0.00012 -0.00003 21 6 C 1S -0.01927 0.00001 0.00223 -0.00667 -0.00529 22 1PX -0.00377 -0.00006 0.00200 0.01167 0.02076 23 1PY 0.01009 0.00001 0.01055 -0.01032 0.01757 24 1PZ 0.00001 -0.32842 0.00000 -0.00001 0.00000 25 7 C 1S 0.01688 0.00001 0.00561 0.00465 -0.00107 26 1PX -0.04062 0.00007 -0.00123 0.00800 -0.00373 27 1PY -0.00364 -0.00005 -0.01095 -0.01252 0.00214 28 1PZ -0.00001 -0.00824 0.00000 0.00001 0.00000 29 8 C 1S 0.00352 0.00001 0.02475 0.03489 -0.01610 30 1PX 0.01440 0.00001 -0.02904 -0.03290 0.02340 31 1PY -0.00343 0.00002 0.01868 0.03168 -0.01181 32 1PZ 0.00000 -0.03862 0.00001 0.00001 -0.00001 33 9 H 1S -0.79939 -0.00002 -0.01638 -0.01683 0.00584 34 10 H 1S -0.01295 0.00000 0.57149 -0.68299 -0.41268 35 11 H 1S 0.03183 0.00001 -0.01771 -0.00149 -0.02071 36 12 H 1S 0.00515 0.00000 0.04469 0.00122 0.06388 37 13 H 1S -0.00179 0.00315 -0.00192 -0.00198 -0.00012 38 14 H 1S 0.00380 0.06013 0.00172 0.00203 -0.00071 39 15 S 1S 0.02103 -0.00007 -0.00764 -0.01395 0.00228 40 1PX -0.01336 0.00005 0.00397 0.00629 -0.00164 41 1PY -0.00977 0.00007 0.00663 0.01280 -0.00538 42 1PZ -0.00001 -0.00184 0.00000 0.00001 0.00000 43 1D 0 -0.00840 0.00003 0.00325 0.00556 -0.00108 44 1D+1 0.00001 0.00085 0.00000 -0.00001 0.00000 45 1D-1 0.00000 0.00047 0.00000 0.00000 0.00000 46 1D+2 -0.00154 0.00000 0.00106 0.00182 -0.00029 47 1D-2 0.00284 -0.00002 -0.00172 -0.00273 0.00143 48 16 O 1S -0.00068 -0.00051 0.00040 0.00089 -0.00006 49 1PX 0.00744 0.00062 -0.00269 -0.00452 0.00096 50 1PY 0.00523 0.00053 -0.00310 -0.00567 0.00274 51 1PZ -0.01080 -0.00011 0.00450 0.00813 -0.00135 52 17 O 1S -0.00068 0.00051 0.00040 0.00089 -0.00006 53 1PX 0.00742 -0.00067 -0.00268 -0.00451 0.00095 54 1PY 0.00523 -0.00059 -0.00310 -0.00567 0.00274 55 1PZ 0.01080 -0.00019 -0.00450 -0.00813 0.00135 56 18 H 1S -0.00180 -0.00316 -0.00192 -0.00196 -0.00012 57 19 H 1S 0.00378 -0.06010 0.00173 0.00204 -0.00072 16 17 18 19 20 16 1PZ 1.00170 17 5 C 1S 0.00001 1.10442 18 1PX 0.00012 -0.06297 1.04070 19 1PY -0.00003 0.03274 -0.03855 0.99694 20 1PZ 0.64758 0.00002 0.00000 0.00001 1.00136 21 6 C 1S 0.00000 0.29403 0.43365 0.24382 -0.00010 22 1PX -0.00001 -0.41642 -0.44440 -0.32863 0.00023 23 1PY 0.00001 -0.26021 -0.32845 -0.09126 0.00006 24 1PZ -0.00585 0.00009 0.00024 0.00006 0.68390 25 7 C 1S -0.00001 0.02471 0.03426 0.01715 -0.00003 26 1PX -0.00001 -0.02855 -0.03093 -0.02403 -0.00008 27 1PY 0.00002 -0.01936 -0.03239 -0.01323 0.00008 28 1PZ 0.02958 0.00001 0.00001 0.00001 -0.01228 29 8 C 1S -0.00003 0.00573 0.00491 0.00137 -0.00001 30 1PX -0.00008 -0.00131 0.00796 0.00403 -0.00001 31 1PY -0.00008 0.01099 0.01266 0.00260 -0.00002 32 1PZ -0.01234 0.00001 0.00001 0.00000 0.02968 33 9 H 1S 0.00000 0.04467 0.00312 -0.06381 0.00000 34 10 H 1S 0.00014 -0.01766 -0.00207 0.02065 0.00000 35 11 H 1S 0.00000 0.57148 -0.69523 0.39168 0.00016 36 12 H 1S 0.00000 -0.01648 -0.01678 -0.00642 0.00000 37 13 H 1S -0.04193 0.00143 0.00158 0.00058 0.00322 38 14 H 1S 0.00300 -0.00192 -0.00208 -0.00002 -0.04162 39 15 S 1S 0.00008 -0.00787 -0.01431 -0.00289 0.00007 40 1PX -0.00004 0.00400 0.00638 0.00187 -0.00004 41 1PY 0.00005 -0.00673 -0.01295 -0.00574 -0.00004 42 1PZ 0.00035 0.00000 0.00000 0.00000 0.00056 43 1D 0 -0.00003 0.00331 0.00565 0.00129 -0.00003 44 1D+1 -0.00008 0.00000 0.00000 0.00000 -0.00023 45 1D-1 0.00024 0.00000 0.00000 0.00000 -0.00030 46 1D+2 -0.00001 0.00108 0.00180 0.00034 -0.00001 47 1D-2 -0.00002 0.00175 0.00282 0.00150 0.00001 48 16 O 1S 0.00011 0.00041 0.00088 0.00009 0.00018 49 1PX 0.00000 -0.00275 -0.00464 -0.00115 -0.00021 50 1PY 0.00062 0.00322 0.00592 0.00292 -0.00069 51 1PZ -0.00011 0.00458 0.00823 0.00165 -0.00005 52 17 O 1S -0.00012 0.00041 0.00088 0.00009 -0.00018 53 1PX 0.00005 -0.00275 -0.00463 -0.00115 0.00026 54 1PY -0.00067 0.00322 0.00592 0.00292 0.00074 55 1PZ -0.00002 -0.00458 -0.00823 -0.00165 0.00004 56 18 H 1S 0.04191 0.00144 0.00159 0.00059 -0.00320 57 19 H 1S -0.00298 -0.00192 -0.00206 -0.00002 0.04160 21 22 23 24 25 21 6 C 1S 1.10852 22 1PX -0.00315 0.96921 23 1PY 0.06816 0.00165 1.07124 24 1PZ 0.00001 0.00002 0.00000 1.01777 25 7 C 1S -0.01922 -0.01628 -0.00389 0.00001 1.14880 26 1PX 0.01601 -0.00486 -0.01475 0.00001 0.07358 27 1PY 0.00531 0.03383 -0.00225 -0.00002 0.00671 28 1PZ -0.00002 -0.00003 0.00000 -0.03835 0.00000 29 8 C 1S 0.01500 0.02021 -0.01586 0.00001 -0.02906 30 1PX -0.05492 -0.07478 0.03872 0.00007 -0.05479 31 1PY -0.00289 -0.00433 -0.00345 0.00005 -0.07155 32 1PZ -0.00001 -0.00002 0.00001 -0.00814 -0.00005 33 9 H 1S 0.01013 0.00058 -0.00513 0.00000 -0.00833 34 10 H 1S 0.04256 -0.05446 -0.03350 0.00001 0.00438 35 11 H 1S -0.01972 0.01307 0.01331 0.00000 -0.00767 36 12 H 1S 0.56876 -0.00994 0.79930 0.00002 -0.00937 37 13 H 1S 0.00166 0.00629 -0.00435 0.06082 0.55664 38 14 H 1S -0.00038 -0.00084 0.00167 0.00322 0.00806 39 15 S 1S 0.03681 0.05113 -0.01972 -0.00008 0.07987 40 1PX -0.02601 -0.03053 0.01242 0.00005 -0.10519 41 1PY 0.03134 0.03849 -0.00965 -0.00007 0.12624 42 1PZ -0.00001 -0.00002 0.00001 -0.00152 -0.00005 43 1D 0 -0.01479 -0.01986 0.00782 0.00003 -0.03609 44 1D+1 0.00001 0.00002 -0.00001 0.00066 0.00003 45 1D-1 0.00000 0.00000 0.00000 -0.00037 -0.00002 46 1D+2 -0.00202 -0.00378 0.00137 0.00001 0.00145 47 1D-2 -0.00840 -0.00910 0.00281 0.00002 -0.03922 48 16 O 1S -0.00080 -0.00192 0.00063 -0.00042 0.00349 49 1PX 0.01358 0.01752 -0.00695 0.00044 0.04127 50 1PY -0.01479 -0.01771 0.00546 -0.00041 -0.05509 51 1PZ -0.01781 -0.02582 0.01005 -0.00004 -0.02477 52 17 O 1S -0.00079 -0.00192 0.00062 0.00042 0.00350 53 1PX 0.01356 0.01749 -0.00694 -0.00050 0.04124 54 1PY -0.01479 -0.01771 0.00546 0.00048 -0.05509 55 1PZ 0.01782 0.02584 -0.01005 -0.00012 0.02481 56 18 H 1S 0.00161 0.00621 -0.00432 -0.06079 0.55663 57 19 H 1S -0.00038 -0.00085 0.00168 -0.00323 0.00806 26 27 28 29 30 26 1PX 1.07627 27 1PY -0.04344 1.10693 28 1PZ -0.00002 0.00004 1.16003 29 8 C 1S -0.06176 0.07690 -0.00005 1.14933 30 1PX -0.22035 0.20532 -0.00014 0.07419 1.07727 31 1PY -0.21043 0.22236 -0.00015 -0.00403 0.04200 32 1PZ -0.00016 0.00016 0.00078 0.00000 -0.00001 33 9 H 1S 0.01060 0.00991 0.00000 -0.00942 0.01532 34 10 H 1S -0.01422 0.00124 0.00000 -0.00773 0.00732 35 11 H 1S 0.00689 0.00892 -0.00001 0.00418 -0.01444 36 12 H 1S 0.01489 0.01285 0.00000 -0.00835 0.01078 37 13 H 1S 0.16450 0.38329 -0.68774 0.00804 0.01886 38 14 H 1S 0.02102 -0.02032 -0.00412 0.55279 0.15699 39 15 S 1S 0.28733 -0.27683 0.00020 0.08685 0.28207 40 1PX -0.23680 0.24632 -0.00017 -0.11926 -0.24382 41 1PY 0.34255 -0.27889 0.00020 -0.13864 -0.34274 42 1PZ -0.00013 0.00013 0.03046 -0.00007 -0.00016 43 1D 0 -0.11802 0.10999 -0.00009 -0.03970 -0.11680 44 1D+1 0.00011 -0.00010 -0.01370 0.00004 0.00011 45 1D-1 -0.00005 0.00004 0.00646 0.00003 0.00006 46 1D+2 -0.01147 -0.00252 0.00000 0.00319 -0.00835 47 1D-2 -0.09736 0.08500 -0.00006 0.04347 0.09792 48 16 O 1S -0.00139 -0.00071 0.00702 0.00410 -0.00037 49 1PX 0.11153 -0.10625 -0.01039 0.04543 0.11024 50 1PY -0.13876 0.11406 0.00248 0.05832 0.13150 51 1PZ -0.11947 0.11148 0.00618 -0.02601 -0.11379 52 17 O 1S -0.00138 -0.00072 -0.00702 0.00410 -0.00036 53 1PX 0.11140 -0.10613 0.01053 0.04539 0.11011 54 1PY -0.13877 0.11407 -0.00264 0.05831 0.13150 55 1PZ 0.11957 -0.11159 0.00637 0.02606 0.11390 56 18 H 1S 0.16419 0.38401 0.68743 0.00804 0.01886 57 19 H 1S 0.02102 -0.02031 0.00415 0.55277 0.15670 31 32 33 34 35 31 1PY 1.11212 32 1PZ -0.00004 1.16387 33 9 H 1S -0.01259 0.00000 0.84853 34 10 H 1S -0.00860 -0.00001 -0.01326 0.85232 35 11 H 1S -0.00152 0.00000 -0.01300 -0.01274 0.85227 36 12 H 1S -0.00990 0.00000 0.00904 -0.01303 -0.01321 37 13 H 1S 0.01871 -0.00424 0.00432 0.00081 0.00054 38 14 H 1S -0.39157 -0.68723 0.00742 0.00029 0.00090 39 15 S 1S 0.27519 0.00021 -0.00322 0.00851 0.00880 40 1PX -0.25975 -0.00019 0.00081 -0.00458 -0.00465 41 1PY -0.27540 -0.00022 -0.00888 -0.00815 0.00849 42 1PZ -0.00015 0.03524 0.00000 0.00000 0.00000 43 1D 0 -0.10986 -0.00010 0.00116 -0.00336 -0.00345 44 1D+1 0.00011 -0.01625 0.00000 0.00000 0.00000 45 1D-1 0.00005 -0.00769 0.00000 0.00000 0.00000 46 1D+2 0.00837 0.00000 0.00011 -0.00078 -0.00079 47 1D-2 0.08493 0.00006 0.00244 0.00183 -0.00194 48 16 O 1S 0.00223 0.00803 0.00021 -0.00039 -0.00040 49 1PX 0.10674 -0.01167 -0.00097 0.00295 0.00304 50 1PY 0.10669 -0.00260 0.00418 0.00378 -0.00407 51 1PZ -0.10685 0.00698 0.00191 -0.00462 -0.00473 52 17 O 1S 0.00223 -0.00804 0.00021 -0.00039 -0.00040 53 1PX 0.10663 0.01182 -0.00097 0.00295 0.00304 54 1PY 0.10668 0.00277 0.00418 0.00378 -0.00407 55 1PZ 0.10697 0.00718 -0.00191 0.00463 0.00474 56 18 H 1S 0.01871 0.00426 0.00433 0.00081 0.00053 57 19 H 1S -0.39236 0.68687 0.00743 0.00028 0.00090 36 37 38 39 40 36 12 H 1S 0.84815 37 13 H 1S 0.00718 0.83210 38 14 H 1S 0.00438 0.00841 0.83020 39 15 S 1S -0.00284 -0.01666 -0.01690 1.55209 40 1PX 0.00084 0.00350 0.00416 -0.16326 0.80088 41 1PY 0.00824 0.00970 -0.01205 0.00734 -0.00166 42 1PZ 0.00000 -0.01749 -0.01978 -0.00009 0.00006 43 1D 0 0.00103 0.00813 0.00847 -0.05605 0.09717 44 1D+1 0.00000 0.00837 0.00986 0.00006 -0.00012 45 1D-1 0.00000 -0.00451 0.00526 0.00000 -0.00001 46 1D+2 -0.00001 -0.00192 -0.00278 0.01560 0.05924 47 1D-2 -0.00226 -0.00127 0.00197 -0.00026 -0.00248 48 16 O 1S 0.00018 -0.00134 -0.00181 0.08962 0.18119 49 1PX -0.00087 -0.00175 -0.00126 -0.11379 0.18769 50 1PY -0.00379 -0.00083 0.00217 0.00058 -0.00077 51 1PZ 0.00168 0.00831 0.00786 0.37200 0.50548 52 17 O 1S 0.00018 0.00656 0.00719 0.08962 0.18086 53 1PX -0.00087 -0.01535 -0.01725 -0.11340 0.18868 54 1PY -0.00379 -0.00249 0.00391 0.00060 -0.00074 55 1PZ -0.00169 -0.01735 -0.01822 -0.37212 -0.50490 56 18 H 1S 0.00720 0.00968 -0.00583 -0.01662 0.00348 57 19 H 1S 0.00438 -0.00583 0.01193 -0.01686 0.00415 41 42 43 44 45 41 1PY 0.78446 42 1PZ 0.00000 0.69774 43 1D 0 -0.00123 0.00015 0.18804 44 1D+1 0.00000 0.11420 -0.00008 0.11221 45 1D-1 0.00000 -0.00051 -0.00001 -0.00027 0.08484 46 1D+2 -0.00150 -0.00003 -0.01725 -0.00004 0.00000 47 1D-2 0.00352 0.00000 -0.00077 0.00000 -0.00002 48 16 O 1S -0.00198 -0.32077 0.09792 -0.06119 0.00032 49 1PX 0.00066 0.44833 -0.34910 -0.12656 -0.00066 50 1PY 0.51007 -0.00293 0.00095 -0.00065 -0.28478 51 1PZ -0.00623 -0.37674 0.06110 -0.28138 0.00175 52 17 O 1S -0.00200 0.32096 0.09803 0.06103 -0.00033 53 1PX 0.00068 -0.44775 -0.34881 0.12756 0.00069 54 1PY 0.51008 0.00298 0.00098 0.00067 0.28492 55 1PZ 0.00628 -0.37773 -0.06197 -0.28118 0.00178 56 18 H 1S 0.00969 0.01748 0.00810 -0.00838 0.00450 57 19 H 1S -0.01204 0.01977 0.00843 -0.00987 -0.00526 46 47 48 49 50 46 1D+2 0.00873 47 1D-2 0.00067 0.03610 48 16 O 1S 0.01455 0.00025 1.87334 49 1PX 0.06550 0.00171 0.11602 1.70969 50 1PY 0.00152 0.12910 -0.00021 0.00187 1.73480 51 1PZ 0.04279 -0.00047 -0.23430 0.14169 -0.00014 52 17 O 1S 0.01449 0.00024 0.03995 -0.09654 0.00118 53 1PX 0.06542 0.00170 -0.09656 0.02633 0.00018 54 1PY 0.00153 0.12880 0.00118 0.00018 -0.18043 55 1PZ -0.04243 0.00050 0.01853 0.08853 -0.00129 56 18 H 1S -0.00192 -0.00126 0.00655 -0.01535 -0.00249 57 19 H 1S -0.00278 0.00197 0.00718 -0.01726 0.00390 51 52 53 54 55 51 1PZ 1.40505 52 17 O 1S -0.01863 1.87334 53 1PX -0.08879 0.11577 1.70998 54 1PY 0.00127 -0.00023 0.00188 1.73479 55 1PZ 0.27128 0.23443 -0.14137 0.00016 1.40475 56 18 H 1S 0.01730 -0.00134 -0.00174 -0.00083 -0.00829 57 19 H 1S 0.01817 -0.00181 -0.00125 0.00217 -0.00784 56 57 56 18 H 1S 0.83211 57 19 H 1S 0.00840 0.83021 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.08297 2 1PX 0.00000 0.94951 3 1PY 0.00000 0.00000 0.94563 4 1PZ 0.00000 0.00000 0.00000 0.99544 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.08320 6 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 7 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 9 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 10 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 29 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 35 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 44 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 46 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 48 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 1PX 0.94700 7 1PY 0.00000 0.94606 8 1PZ 0.00000 0.00000 0.99752 9 3 C 1S 0.00000 0.00000 0.00000 1.10840 10 1PX 0.00000 0.00000 0.00000 0.00000 0.96987 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 29 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 35 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 44 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 46 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 48 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 1PY 1.07084 12 1PZ 0.00000 1.01852 13 4 C 1S 0.00000 0.00000 1.10435 14 1PX 0.00000 0.00000 0.00000 1.03813 15 1PY 0.00000 0.00000 0.00000 0.00000 0.99935 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 29 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 35 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 44 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 46 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 48 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 1PZ 1.00170 17 5 C 1S 0.00000 1.10442 18 1PX 0.00000 0.00000 1.04070 19 1PY 0.00000 0.00000 0.00000 0.99694 20 1PZ 0.00000 0.00000 0.00000 0.00000 1.00136 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 29 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 35 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 44 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 46 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 48 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 6 C 1S 1.10852 22 1PX 0.00000 0.96921 23 1PY 0.00000 0.00000 1.07124 24 1PZ 0.00000 0.00000 0.00000 1.01777 25 7 C 1S 0.00000 0.00000 0.00000 0.00000 1.14880 26 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 29 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 35 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 44 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 46 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 48 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 1PX 1.07627 27 1PY 0.00000 1.10693 28 1PZ 0.00000 0.00000 1.16003 29 8 C 1S 0.00000 0.00000 0.00000 1.14933 30 1PX 0.00000 0.00000 0.00000 0.00000 1.07727 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 35 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 44 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 46 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 48 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 35 31 1PY 1.11212 32 1PZ 0.00000 1.16387 33 9 H 1S 0.00000 0.00000 0.84853 34 10 H 1S 0.00000 0.00000 0.00000 0.85232 35 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.85227 36 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 44 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 46 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 48 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 36 12 H 1S 0.84815 37 13 H 1S 0.00000 0.83210 38 14 H 1S 0.00000 0.00000 0.83020 39 15 S 1S 0.00000 0.00000 0.00000 1.55209 40 1PX 0.00000 0.00000 0.00000 0.00000 0.80088 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 44 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 46 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 48 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 1PY 0.78446 42 1PZ 0.00000 0.69774 43 1D 0 0.00000 0.00000 0.18804 44 1D+1 0.00000 0.00000 0.00000 0.11221 45 1D-1 0.00000 0.00000 0.00000 0.00000 0.08484 46 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 48 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 1D+2 0.00873 47 1D-2 0.00000 0.03610 48 16 O 1S 0.00000 0.00000 1.87334 49 1PX 0.00000 0.00000 0.00000 1.70969 50 1PY 0.00000 0.00000 0.00000 0.00000 1.73480 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 1PZ 1.40505 52 17 O 1S 0.00000 1.87334 53 1PX 0.00000 0.00000 1.70998 54 1PY 0.00000 0.00000 0.00000 1.73479 55 1PZ 0.00000 0.00000 0.00000 0.00000 1.40475 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 0.83211 57 19 H 1S 0.00000 0.83021 Gross orbital populations: 1 1 1 C 1S 1.08297 2 1PX 0.94951 3 1PY 0.94563 4 1PZ 0.99544 5 2 C 1S 1.08320 6 1PX 0.94700 7 1PY 0.94606 8 1PZ 0.99752 9 3 C 1S 1.10840 10 1PX 0.96987 11 1PY 1.07084 12 1PZ 1.01852 13 4 C 1S 1.10435 14 1PX 1.03813 15 1PY 0.99935 16 1PZ 1.00170 17 5 C 1S 1.10442 18 1PX 1.04070 19 1PY 0.99694 20 1PZ 1.00136 21 6 C 1S 1.10852 22 1PX 0.96921 23 1PY 1.07124 24 1PZ 1.01777 25 7 C 1S 1.14880 26 1PX 1.07627 27 1PY 1.10693 28 1PZ 1.16003 29 8 C 1S 1.14933 30 1PX 1.07727 31 1PY 1.11212 32 1PZ 1.16387 33 9 H 1S 0.84853 34 10 H 1S 0.85232 35 11 H 1S 0.85227 36 12 H 1S 0.84815 37 13 H 1S 0.83210 38 14 H 1S 0.83020 39 15 S 1S 1.55209 40 1PX 0.80088 41 1PY 0.78446 42 1PZ 0.69774 43 1D 0 0.18804 44 1D+1 0.11221 45 1D-1 0.08484 46 1D+2 0.00873 47 1D-2 0.03610 48 16 O 1S 1.87334 49 1PX 1.70969 50 1PY 1.73480 51 1PZ 1.40505 52 17 O 1S 1.87334 53 1PX 1.70998 54 1PY 1.73479 55 1PZ 1.40475 56 18 H 1S 0.83211 57 19 H 1S 0.83021 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.973560 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.973780 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.167623 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.143529 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.143418 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.166737 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.492031 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.502579 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.848531 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.852320 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.852275 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.848153 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.832099 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.830198 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.265084 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.722888 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.722871 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.832113 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 C 0.000000 8 C 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.830213 Mulliken charges: 1 1 C 0.026440 2 C 0.026220 3 C -0.167623 4 C -0.143529 5 C -0.143418 6 C -0.166737 7 C -0.492031 8 C -0.502579 9 H 0.151469 10 H 0.147680 11 H 0.147725 12 H 0.151847 13 H 0.167901 14 H 0.169802 15 S 1.734916 16 O -0.722888 17 O -0.722871 18 H 0.167887 19 H 0.169787 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.026440 2 C 0.026220 3 C -0.016154 4 C 0.004152 5 C 0.004308 6 C -0.014890 7 C -0.156243 8 C -0.162990 15 S 1.734916 16 O -0.722888 17 O -0.722871 APT charges: 1 1 C 0.026440 2 C 0.026220 3 C -0.167623 4 C -0.143529 5 C -0.143418 6 C -0.166737 7 C -0.492031 8 C -0.502579 9 H 0.151469 10 H 0.147680 11 H 0.147725 12 H 0.151847 13 H 0.167901 14 H 0.169802 15 S 1.734916 16 O -0.722888 17 O -0.722871 18 H 0.167887 19 H 0.169787 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.026440 2 C 0.026220 3 C -0.016154 4 C 0.004152 5 C 0.004308 6 C -0.014890 7 C -0.156243 8 C -0.162990 15 S 1.734916 16 O -0.722888 17 O -0.722871 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.0424 Y= -0.0276 Z= -0.0014 Tot= 3.0425 N-N= 3.300695780240D+02 E-N=-5.884785689008D+02 KE=-3.414768730030D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.195114 -0.903135 2 O -1.107027 -0.857727 3 O -1.103421 -1.109493 4 O -0.997866 -1.004823 5 O -0.988493 -1.003771 6 O -0.887765 -0.902598 7 O -0.853581 -0.855054 8 O -0.780299 -0.776376 9 O -0.743161 -0.609359 10 O -0.731347 -0.729279 11 O -0.630065 -0.624238 12 O -0.583247 -0.574163 13 O -0.583052 -0.495066 14 O -0.578693 -0.550623 15 O -0.557583 -0.413961 16 O -0.553704 -0.399232 17 O -0.545246 -0.563631 18 O -0.539843 -0.395091 19 O -0.524099 -0.499705 20 O -0.522768 -0.511050 21 O -0.469858 -0.466470 22 O -0.459972 -0.443884 23 O -0.458664 -0.264985 24 O -0.453441 -0.264978 25 O -0.450251 -0.441114 26 O -0.394227 -0.303264 27 O -0.358440 -0.393754 28 O -0.348030 -0.392117 29 O -0.323429 -0.324904 30 V -0.073970 -0.263737 31 V 0.004841 -0.286532 32 V 0.005145 -0.283922 33 V 0.010149 -0.140374 34 V 0.056740 -0.083533 35 V 0.089157 -0.242297 36 V 0.097462 -0.047562 37 V 0.135677 -0.200573 38 V 0.149775 -0.198699 39 V 0.162291 -0.236814 40 V 0.175661 -0.173626 41 V 0.177440 -0.208841 42 V 0.178290 -0.183598 43 V 0.184436 -0.198863 44 V 0.202133 -0.245796 45 V 0.202987 -0.248015 46 V 0.206287 -0.245266 47 V 0.210850 -0.248098 48 V 0.218062 -0.265555 49 V 0.219544 -0.253065 50 V 0.221091 -0.231581 51 V 0.222642 -0.221478 52 V 0.228358 -0.206212 53 V 0.261394 -0.118336 54 V 0.266220 -0.102495 55 V 0.267849 -0.102613 56 V 0.285424 -0.055425 57 V 0.309634 -0.020536 Total kinetic energy from orbitals=-3.414768730030D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 125.719 -3.594 123.584 -0.003 0.000 43.688 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 0.000000635 -0.000117050 0.000002567 2 6 0.000003336 0.000107053 0.000002379 3 6 0.000043793 0.000051707 -0.000004618 4 6 -0.000037127 -0.000020637 0.000000089 5 6 -0.000035468 0.000020948 -0.000000164 6 6 0.000038508 -0.000053725 -0.000004658 7 6 -0.054007563 -0.047552597 -0.000028163 8 6 -0.054327293 0.047411359 -0.000030688 9 1 0.000010146 -0.000013968 0.000000077 10 1 -0.000020026 0.000004130 0.000000270 11 1 -0.000019074 -0.000002780 0.000000329 12 1 0.000012216 0.000016114 0.000000041 13 1 -0.000022194 0.000034095 -0.000010072 14 1 -0.000022680 -0.000023212 -0.000011075 15 16 0.108475116 0.000115728 0.000056245 16 8 -0.000029382 0.000005895 -0.000026376 17 8 -0.000029635 0.000005870 0.000027359 18 1 -0.000016038 0.000041607 0.000012824 19 1 -0.000017271 -0.000030534 0.000013632 ------------------------------------------------------------------- Cartesian Forces: Max 0.108475116 RMS 0.019710304 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.068428558 RMS 0.009458571 Search for a saddle point. Step number 1 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.03104 -0.00292 -0.00137 0.00425 0.01000 Eigenvalues --- 0.01133 0.01157 0.01253 0.01768 0.02231 Eigenvalues --- 0.02271 0.02653 0.02743 0.02862 0.02950 Eigenvalues --- 0.03378 0.03461 0.03741 0.04538 0.04601 Eigenvalues --- 0.05079 0.05280 0.05573 0.06355 0.08753 Eigenvalues --- 0.10907 0.11170 0.11274 0.11342 0.13352 Eigenvalues --- 0.15063 0.15350 0.16516 0.23082 0.25673 Eigenvalues --- 0.25773 0.26212 0.26506 0.27078 0.27189 Eigenvalues --- 0.27777 0.28126 0.39360 0.40114 0.47269 Eigenvalues --- 0.49876 0.51286 0.52577 0.53425 0.54276 Eigenvalues --- 0.68244 Eigenvectors required to have negative eigenvalues: R14 R17 A31 A28 A30 1 -0.70875 -0.56947 0.18062 0.09836 0.09825 A22 A24 D12 D9 D11 1 0.09642 0.09627 0.09186 0.09183 -0.09143 RFO step: Lambda0=7.788980949D-02 Lambda=-1.99295675D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.323 Iteration 1 RMS(Cart)= 0.04391389 RMS(Int)= 0.00512049 Iteration 2 RMS(Cart)= 0.00697460 RMS(Int)= 0.00093172 Iteration 3 RMS(Cart)= 0.00001838 RMS(Int)= 0.00093164 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00093164 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67676 -0.00659 0.00000 -0.00006 -0.00030 2.67646 R2 2.66884 -0.00039 0.00000 0.00344 0.00338 2.67223 R3 2.75672 -0.00330 0.00000 -0.01757 -0.01784 2.73888 R4 2.66877 -0.00039 0.00000 0.00359 0.00356 2.67233 R5 2.76213 -0.00330 0.00000 -0.00872 -0.00861 2.75352 R6 2.63020 0.00033 0.00000 -0.00170 -0.00164 2.62856 R7 2.06017 0.00001 0.00000 0.00052 0.00052 2.06069 R8 2.64351 0.00079 0.00000 0.00088 0.00097 2.64448 R9 2.05700 -0.00002 0.00000 -0.00004 -0.00004 2.05696 R10 2.63011 0.00033 0.00000 -0.00180 -0.00177 2.62835 R11 2.05701 -0.00002 0.00000 -0.00006 -0.00006 2.05695 R12 2.06018 0.00002 0.00000 0.00045 0.00045 2.06063 R13 2.03830 0.00001 0.00000 -0.00823 -0.00823 2.03006 R14 4.53534 -0.06814 0.00000 0.25299 0.25289 4.78823 R15 2.03830 0.00001 0.00000 -0.00754 -0.00754 2.03077 R16 2.04271 0.00001 0.00000 -0.00172 -0.00172 2.04100 R17 4.39909 -0.06843 0.00000 0.00508 0.00538 4.40448 R18 2.04272 0.00001 0.00000 -0.00104 -0.00104 2.04167 R19 2.68783 -0.00001 0.00000 -0.00137 -0.00137 2.68646 R20 2.68782 -0.00001 0.00000 -0.00206 -0.00206 2.68577 A1 2.07243 0.00157 0.00000 -0.00080 -0.00061 2.07182 A2 2.19063 -0.00713 0.00000 0.00643 0.00558 2.19621 A3 2.02013 0.00556 0.00000 -0.00563 -0.00499 2.01513 A4 2.07165 0.00156 0.00000 -0.00316 -0.00314 2.06851 A5 2.19398 -0.00711 0.00000 0.01410 0.01366 2.20764 A6 2.01755 0.00555 0.00000 -0.01093 -0.01054 2.00701 A7 2.12392 -0.00139 0.00000 0.00354 0.00344 2.12736 A8 2.07552 0.00071 0.00000 -0.00189 -0.00184 2.07367 A9 2.08375 0.00069 0.00000 -0.00164 -0.00160 2.08215 A10 2.08748 -0.00017 0.00000 -0.00087 -0.00085 2.08663 A11 2.09774 0.00008 0.00000 0.00061 0.00060 2.09834 A12 2.09797 0.00009 0.00000 0.00026 0.00025 2.09821 A13 2.08726 -0.00017 0.00000 -0.00136 -0.00136 2.08590 A14 2.09804 0.00009 0.00000 0.00046 0.00046 2.09850 A15 2.09789 0.00008 0.00000 0.00090 0.00090 2.09878 A16 2.12364 -0.00140 0.00000 0.00266 0.00250 2.12614 A17 2.07486 0.00071 0.00000 -0.00254 -0.00246 2.07240 A18 2.08469 0.00069 0.00000 -0.00012 -0.00004 2.08464 A19 2.05414 0.00002 0.00000 0.03333 0.02943 2.08356 A20 1.78448 -0.00001 0.00000 -0.01798 -0.01826 1.76622 A21 2.05410 0.00001 0.00000 0.02533 0.02258 2.07668 A22 1.73651 0.00000 0.00000 -0.07970 -0.07909 1.65742 A23 2.00711 -0.00003 0.00000 0.03429 0.02819 2.03530 A24 1.73660 0.00001 0.00000 -0.05859 -0.05766 1.67895 A25 2.04198 0.00000 0.00000 0.01395 0.01407 2.05606 A26 1.81626 0.00006 0.00000 0.03989 0.04011 1.85637 A27 2.04195 0.00000 0.00000 0.00630 0.00678 2.04873 A28 1.74923 -0.00003 0.00000 -0.06261 -0.06200 1.68722 A29 1.99523 -0.00002 0.00000 0.02304 0.02045 2.01569 A30 1.74930 -0.00002 0.00000 -0.04546 -0.04655 1.70275 A31 1.43943 0.01418 0.00000 -0.04248 -0.04287 1.39656 A32 1.92221 -0.00312 0.00000 -0.00573 -0.00600 1.91620 A33 1.92226 -0.00311 0.00000 0.00996 0.00951 1.93177 A34 1.91984 -0.00314 0.00000 -0.01258 -0.01253 1.90731 A35 1.91989 -0.00314 0.00000 0.00159 0.00140 1.92129 A36 2.19392 0.00241 0.00000 0.02379 0.02374 2.21766 D1 0.00000 0.00000 0.00000 0.00039 0.00074 0.00075 D2 -3.14155 0.00000 0.00000 0.00800 0.00840 -3.13315 D3 3.14156 0.00000 0.00000 -0.00724 -0.00646 3.13510 D4 0.00001 0.00000 0.00000 0.00037 0.00120 0.00120 D5 -0.00004 0.00000 0.00000 -0.00455 -0.00472 -0.00475 D6 3.14158 0.00000 0.00000 -0.00143 -0.00141 3.14017 D7 -3.14159 0.00000 0.00000 0.00234 0.00175 -3.13984 D8 0.00003 0.00000 0.00000 0.00547 0.00505 0.00508 D9 1.87966 0.00000 0.00000 -0.13334 -0.13477 1.74488 D10 -0.00058 0.00000 0.00000 -0.04000 -0.03962 -0.04020 D11 -1.88092 -0.00001 0.00000 0.03125 0.03224 -1.84868 D12 -1.26198 0.00000 0.00000 -0.14077 -0.14177 -1.40375 D13 3.14097 0.00000 0.00000 -0.04743 -0.04661 3.09435 D14 1.26063 -0.00001 0.00000 0.02382 0.02525 1.28588 D15 0.00003 0.00000 0.00000 0.00402 0.00371 0.00374 D16 -3.14159 0.00000 0.00000 0.00109 0.00096 -3.14063 D17 3.14158 0.00000 0.00000 -0.00283 -0.00308 3.13850 D18 -0.00003 0.00000 0.00000 -0.00576 -0.00583 -0.00586 D19 -1.90965 -0.00001 0.00000 0.08541 0.08592 -1.82373 D20 0.00060 0.00000 0.00000 0.04110 0.04246 0.04306 D21 1.91092 0.00001 0.00000 0.01409 0.01446 1.92538 D22 1.23198 -0.00001 0.00000 0.09281 0.09334 1.32532 D23 -3.14095 0.00000 0.00000 0.04850 0.04988 -3.09107 D24 -1.23063 0.00001 0.00000 0.02150 0.02188 -1.20875 D25 -0.00003 0.00000 0.00000 -0.00432 -0.00425 -0.00429 D26 3.14156 0.00000 0.00000 -0.00440 -0.00429 3.13726 D27 3.14158 0.00000 0.00000 -0.00137 -0.00149 3.14009 D28 -0.00001 0.00000 0.00000 -0.00146 -0.00153 -0.00154 D29 0.00000 0.00000 0.00000 0.00012 0.00026 0.00026 D30 3.14159 0.00000 0.00000 -0.00003 -0.00004 3.14155 D31 -3.14159 0.00000 0.00000 0.00021 0.00030 -3.14129 D32 0.00000 0.00000 0.00000 0.00005 -0.00001 -0.00001 D33 0.00003 0.00000 0.00000 0.00433 0.00425 0.00428 D34 -3.14159 0.00000 0.00000 0.00119 0.00092 -3.14067 D35 -3.14156 0.00000 0.00000 0.00449 0.00455 -3.13701 D36 0.00001 0.00000 0.00000 0.00135 0.00122 0.00123 D37 0.00064 0.00000 0.00000 0.04378 0.04317 0.04381 D38 1.89609 0.00156 0.00000 0.01593 0.01586 1.91195 D39 -1.89487 -0.00156 0.00000 0.05679 0.05667 -1.83819 D40 -2.11520 -0.00001 0.00000 0.04217 0.04232 -2.07288 D41 -0.21975 0.00155 0.00000 0.01432 0.01501 -0.20474 D42 2.27248 -0.00157 0.00000 0.05517 0.05582 2.32831 D43 2.11647 0.00002 0.00000 0.04429 0.04309 2.15956 D44 -2.27126 0.00157 0.00000 0.01645 0.01577 -2.25549 D45 0.22096 -0.00155 0.00000 0.05730 0.05659 0.27756 D46 -0.00064 0.00000 0.00000 -0.04388 -0.04340 -0.04404 D47 -1.89865 -0.00155 0.00000 -0.02356 -0.02364 -1.92229 D48 1.89743 0.00155 0.00000 -0.04773 -0.04760 1.84982 D49 2.11783 0.00001 0.00000 -0.03936 -0.03979 2.07804 D50 0.21982 -0.00154 0.00000 -0.01905 -0.02003 0.19978 D51 -2.26729 0.00156 0.00000 -0.04322 -0.04399 -2.31128 D52 -2.11910 -0.00002 0.00000 -0.04695 -0.04556 -2.16466 D53 2.26607 -0.00157 0.00000 -0.02664 -0.02580 2.24028 D54 -0.22103 0.00153 0.00000 -0.05080 -0.04976 -0.27079 Item Value Threshold Converged? Maximum Force 0.068429 0.000450 NO RMS Force 0.009459 0.000300 NO Maximum Displacement 0.158453 0.001800 NO RMS Displacement 0.047420 0.001200 NO Predicted change in Energy= 1.792461D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.846736 0.743091 0.020332 2 6 0 0.806764 -0.672666 0.020208 3 6 0 2.029558 -1.382595 -0.003524 4 6 0 3.257835 -0.730062 -0.022094 5 6 0 3.296366 0.668806 -0.022578 6 6 0 2.105446 1.387045 -0.004164 7 6 0 -0.303775 1.624410 0.035159 8 6 0 -0.388619 -1.505744 0.033433 9 1 0 2.004389 -2.472772 -0.004649 10 1 0 4.182867 -1.303596 -0.036117 11 1 0 4.251409 1.190816 -0.036972 12 1 0 2.136822 2.477029 -0.005440 13 1 0 -0.611976 2.073194 0.961252 14 1 0 -0.654737 -1.990297 0.961278 15 16 0 -2.205705 -0.048022 -0.041618 16 8 0 -2.877658 -0.070603 1.210959 17 8 0 -2.799318 -0.074176 -1.332696 18 1 0 -0.571698 2.146179 -0.865293 19 1 0 -0.616079 -2.062765 -0.863935 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.416320 0.000000 3 C 2.432730 1.414138 0.000000 4 C 2.825840 2.452107 1.390974 0.000000 5 C 2.451132 2.828338 2.411102 1.399399 0.000000 6 C 1.414082 2.435072 2.770680 2.410490 1.390862 7 C 1.449352 2.551486 3.806314 4.269881 3.725256 8 C 2.565840 1.457099 2.421593 3.728457 4.279127 9 H 3.417975 2.162245 1.090468 2.146734 3.396916 10 H 3.914318 3.435013 2.155004 1.088496 2.162507 11 H 3.434464 3.916811 3.400027 2.162680 1.088489 12 H 2.161372 3.419107 3.861115 3.397408 2.148141 13 H 2.186858 3.230810 4.455443 4.878591 4.267947 14 H 3.257486 2.181227 2.916434 4.226515 4.863129 15 S 3.153902 3.077170 4.440720 5.505981 5.548603 16 O 3.993846 3.918588 5.222744 6.292819 6.339315 17 O 3.973956 3.897739 5.176553 6.231931 6.278997 18 H 2.182876 3.260392 4.467822 4.863031 4.225486 19 H 3.285511 2.176825 2.863971 4.182344 4.845264 6 7 8 9 10 6 C 0.000000 7 C 2.421206 0.000000 8 C 3.819687 3.131305 0.000000 9 H 3.861140 4.702777 2.581294 0.000000 10 H 3.399448 5.358009 4.576482 2.472596 0.000000 11 H 2.155166 4.576343 5.367147 4.297909 2.495354 12 H 1.090436 2.585561 4.716127 4.951572 4.298880 13 H 2.964323 1.074264 3.703990 5.333305 5.948780 14 H 4.467341 3.747931 1.080050 2.869973 4.986860 15 S 4.543880 2.533824 2.330748 4.858566 6.510787 16 O 5.332222 3.298552 3.105078 5.575168 7.275059 17 O 5.287426 3.314205 3.118840 5.531055 7.207184 18 H 2.912891 1.074635 3.765338 5.358325 5.932485 19 H 4.477398 3.808040 1.080407 2.788069 4.928641 11 12 13 14 15 11 H 0.000000 12 H 2.475241 0.000000 13 H 5.042575 2.941678 0.000000 14 H 5.931801 5.355778 4.063717 0.000000 15 S 6.574882 5.023419 2.836421 2.680249 0.000000 16 O 7.346571 5.754569 3.129143 2.947701 1.421612 17 O 7.279551 5.712770 3.828559 3.678732 1.421246 18 H 4.986101 2.860926 1.828447 4.522577 2.857086 19 H 5.912876 5.378217 4.520784 1.827061 2.694867 16 17 18 19 16 O 0.000000 17 O 2.544864 0.000000 18 H 3.813450 3.179738 0.000000 19 H 3.659049 2.990110 4.209179 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 -0.867033 0.741143 -0.028038 2 6 0 -0.803665 -0.673756 -0.031311 3 6 0 -2.014428 -1.403863 -0.003327 4 6 0 -3.253219 -0.771778 0.022606 5 6 0 -3.314865 0.626257 0.026442 6 6 0 -2.136082 1.364135 0.003948 7 6 0 0.268669 1.641402 -0.046383 8 6 0 0.405248 -1.486918 -0.052150 9 1 0 -1.971237 -2.493474 -0.004791 10 1 0 -4.168566 -1.360563 0.039763 11 1 0 -4.278325 1.132367 0.046595 12 1 0 -2.185464 2.453446 0.007842 13 1 0 0.564933 2.097244 -0.972924 14 1 0 0.674855 -1.964975 -0.982355 15 16 0 2.198332 0.000492 0.017492 16 8 0 2.864509 -0.008235 -1.238339 17 8 0 2.798523 -0.018660 1.305648 18 1 0 0.532276 2.165562 0.853954 19 1 0 0.646214 -2.042059 0.842854 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3314621 0.5654262 0.5053753 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.0253147091 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rwz15\Desktop\Zcomp\exercise 3\cheal pm6 opt+freq ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999986 -0.001190 0.001457 -0.004874 Ang= -0.60 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.514845175351E-01 A.U. after 19 cycles NFock= 18 Conv=0.68D-08 -V/T= 1.0015 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 0.001460719 0.000962505 0.000231294 2 6 0.001111312 -0.001722766 0.000260335 3 6 0.000220325 0.000044773 -0.000500053 4 6 -0.000162192 0.000060759 -0.000009941 5 6 -0.000156183 -0.000043653 0.000000279 6 6 0.000249091 -0.000059063 -0.000530329 7 6 -0.050162793 -0.042441941 -0.001911508 8 6 -0.054129654 0.042401378 -0.002130394 9 1 -0.000014882 0.000020196 0.000020895 10 1 -0.000004864 0.000009429 0.000040530 11 1 -0.000009470 -0.000010709 0.000036643 12 1 -0.000006970 -0.000019488 0.000009512 13 1 0.000590667 0.000653444 0.000536791 14 1 0.001375929 -0.001097693 0.000158179 15 16 0.098393140 0.001806705 0.003752185 16 8 -0.000890085 -0.000140452 -0.000319881 17 8 -0.000721986 -0.000172073 0.000152328 18 1 0.001161237 0.001575306 -0.000131538 19 1 0.001696659 -0.001826658 0.000334673 ------------------------------------------------------------------- Cartesian Forces: Max 0.098393140 RMS 0.018149578 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.060485561 RMS 0.008264306 Search for a saddle point. Step number 2 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.03551 -0.00298 -0.00136 0.00425 0.00996 Eigenvalues --- 0.01133 0.01156 0.01253 0.01768 0.02230 Eigenvalues --- 0.02270 0.02653 0.02743 0.02861 0.02950 Eigenvalues --- 0.03396 0.03462 0.03738 0.04529 0.04597 Eigenvalues --- 0.05055 0.05275 0.05573 0.06363 0.08750 Eigenvalues --- 0.10907 0.11145 0.11272 0.11326 0.13336 Eigenvalues --- 0.15063 0.15350 0.16515 0.23075 0.25673 Eigenvalues --- 0.25773 0.26211 0.26506 0.27075 0.27182 Eigenvalues --- 0.27777 0.28126 0.39356 0.40086 0.47255 Eigenvalues --- 0.49876 0.51285 0.52570 0.53424 0.54276 Eigenvalues --- 0.68240 Eigenvectors required to have negative eigenvalues: R14 R17 A31 D12 D9 1 0.72531 0.54982 -0.17697 -0.11459 -0.11272 A22 A28 A30 A24 D22 1 -0.10307 -0.09999 -0.09614 -0.09125 0.08500 RFO step: Lambda0=6.549188440D-02 Lambda=-1.86493922D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.347 Iteration 1 RMS(Cart)= 0.04721957 RMS(Int)= 0.00588487 Iteration 2 RMS(Cart)= 0.00815954 RMS(Int)= 0.00081765 Iteration 3 RMS(Cart)= 0.00002485 RMS(Int)= 0.00081750 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00081750 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67646 -0.00413 0.00000 0.00172 0.00157 2.67803 R2 2.67223 -0.00030 0.00000 0.00286 0.00280 2.67503 R3 2.73888 -0.00140 0.00000 -0.01611 -0.01636 2.72252 R4 2.67233 -0.00032 0.00000 0.00341 0.00338 2.67572 R5 2.75352 -0.00197 0.00000 -0.00741 -0.00724 2.74628 R6 2.62856 0.00020 0.00000 -0.00171 -0.00166 2.62690 R7 2.06069 -0.00002 0.00000 0.00048 0.00048 2.06117 R8 2.64448 0.00063 0.00000 0.00091 0.00099 2.64547 R9 2.05696 -0.00001 0.00000 0.00006 0.00006 2.05702 R10 2.62835 0.00019 0.00000 -0.00182 -0.00179 2.62656 R11 2.05695 -0.00001 0.00000 -0.00004 -0.00004 2.05691 R12 2.06063 -0.00002 0.00000 0.00034 0.00034 2.06097 R13 2.03006 0.00057 0.00000 -0.00632 -0.00632 2.02375 R14 4.78823 -0.05892 0.00000 0.26189 0.26170 5.04993 R15 2.03077 0.00059 0.00000 -0.00498 -0.00498 2.02579 R16 2.04100 0.00029 0.00000 -0.00081 -0.00081 2.04018 R17 4.40448 -0.06049 0.00000 -0.00985 -0.00954 4.39493 R18 2.04167 0.00031 0.00000 0.00045 0.00045 2.04212 R19 2.68646 0.00014 0.00000 -0.00094 -0.00094 2.68552 R20 2.68577 0.00017 0.00000 -0.00184 -0.00184 2.68393 A1 2.07182 0.00117 0.00000 0.00005 0.00022 2.07204 A2 2.19621 -0.00600 0.00000 0.00235 0.00153 2.19774 A3 2.01513 0.00483 0.00000 -0.00246 -0.00186 2.01327 A4 2.06851 0.00112 0.00000 -0.00406 -0.00406 2.06445 A5 2.20764 -0.00583 0.00000 0.01266 0.01231 2.21996 A6 2.00701 0.00471 0.00000 -0.00867 -0.00838 1.99863 A7 2.12736 -0.00116 0.00000 0.00356 0.00348 2.13083 A8 2.07367 0.00056 0.00000 -0.00203 -0.00199 2.07168 A9 2.08215 0.00060 0.00000 -0.00154 -0.00150 2.08065 A10 2.08663 0.00003 0.00000 -0.00044 -0.00042 2.08621 A11 2.09834 -0.00001 0.00000 0.00047 0.00045 2.09880 A12 2.09821 -0.00002 0.00000 -0.00002 -0.00004 2.09818 A13 2.08590 0.00002 0.00000 -0.00124 -0.00124 2.08466 A14 2.09850 -0.00001 0.00000 0.00034 0.00034 2.09884 A15 2.09878 -0.00001 0.00000 0.00090 0.00090 2.09968 A16 2.12614 -0.00118 0.00000 0.00208 0.00193 2.12807 A17 2.07240 0.00058 0.00000 -0.00220 -0.00212 2.07027 A18 2.08464 0.00060 0.00000 0.00010 0.00017 2.08481 A19 2.08356 -0.00004 0.00000 0.02854 0.02447 2.10803 A20 1.76622 -0.00062 0.00000 -0.02023 -0.02068 1.74554 A21 2.07668 -0.00044 0.00000 0.01548 0.01327 2.08994 A22 1.65742 0.00070 0.00000 -0.08134 -0.08075 1.57666 A23 2.03530 -0.00013 0.00000 0.01849 0.01357 2.04887 A24 1.67895 0.00133 0.00000 -0.04115 -0.04008 1.63887 A25 2.05606 -0.00043 0.00000 0.01193 0.01230 2.06836 A26 1.85637 -0.00018 0.00000 0.04445 0.04451 1.90088 A27 2.04873 -0.00077 0.00000 -0.00101 -0.00053 2.04820 A28 1.68722 0.00116 0.00000 -0.05584 -0.05511 1.63212 A29 2.01569 -0.00027 0.00000 0.01417 0.01252 2.02820 A30 1.70275 0.00157 0.00000 -0.03304 -0.03399 1.66876 A31 1.39656 0.01261 0.00000 -0.04303 -0.04347 1.35309 A32 1.91620 -0.00247 0.00000 -0.00771 -0.00819 1.90802 A33 1.93177 -0.00220 0.00000 0.01855 0.01817 1.94994 A34 1.90731 -0.00266 0.00000 -0.01707 -0.01695 1.89035 A35 1.92129 -0.00247 0.00000 0.00404 0.00401 1.92530 A36 2.21766 0.00144 0.00000 0.01911 0.01896 2.23662 D1 0.00075 0.00000 0.00000 0.00131 0.00171 0.00246 D2 -3.13315 0.00010 0.00000 0.01293 0.01347 -3.11967 D3 3.13510 -0.00011 0.00000 -0.01012 -0.00926 3.12584 D4 0.00120 -0.00001 0.00000 0.00149 0.00250 0.00370 D5 -0.00475 -0.00007 0.00000 -0.00755 -0.00776 -0.01251 D6 3.14017 -0.00004 0.00000 -0.00221 -0.00221 3.13796 D7 -3.13984 0.00007 0.00000 0.00270 0.00206 -3.13778 D8 0.00508 0.00011 0.00000 0.00804 0.00761 0.01269 D9 1.74488 0.00051 0.00000 -0.14237 -0.14340 1.60148 D10 -0.04020 0.00006 0.00000 -0.04210 -0.04145 -0.08165 D11 -1.84868 -0.00099 0.00000 0.01422 0.01480 -1.83388 D12 -1.40375 0.00038 0.00000 -0.15347 -0.15404 -1.55779 D13 3.09435 -0.00006 0.00000 -0.05320 -0.05209 3.04227 D14 1.28588 -0.00111 0.00000 0.00312 0.00416 1.29004 D15 0.00374 0.00007 0.00000 0.00573 0.00539 0.00913 D16 -3.14063 0.00003 0.00000 0.00120 0.00107 -3.13955 D17 3.13850 -0.00007 0.00000 -0.00448 -0.00481 3.13369 D18 -0.00586 -0.00011 0.00000 -0.00901 -0.00913 -0.01500 D19 -1.82373 -0.00110 0.00000 0.08228 0.08261 -1.74112 D20 0.04306 0.00000 0.00000 0.04802 0.04944 0.09250 D21 1.92538 0.00144 0.00000 0.03555 0.03595 1.96133 D22 1.32532 -0.00099 0.00000 0.09353 0.09398 1.41930 D23 -3.09107 0.00012 0.00000 0.05927 0.06081 -3.03026 D24 -1.20875 0.00155 0.00000 0.04680 0.04732 -1.16143 D25 -0.00429 -0.00007 0.00000 -0.00666 -0.00661 -0.01090 D26 3.13726 -0.00006 0.00000 -0.00697 -0.00686 3.13041 D27 3.14009 -0.00003 0.00000 -0.00211 -0.00227 3.13782 D28 -0.00154 -0.00002 0.00000 -0.00242 -0.00251 -0.00406 D29 0.00026 0.00000 0.00000 0.00039 0.00054 0.00080 D30 3.14155 0.00001 0.00000 -0.00024 -0.00024 3.14130 D31 -3.14129 -0.00001 0.00000 0.00070 0.00079 -3.14051 D32 -0.00001 0.00000 0.00000 0.00007 0.00000 0.00000 D33 0.00428 0.00007 0.00000 0.00674 0.00666 0.01094 D34 -3.14067 0.00003 0.00000 0.00136 0.00107 -3.13960 D35 -3.13701 0.00006 0.00000 0.00738 0.00745 -3.12956 D36 0.00123 0.00002 0.00000 0.00199 0.00186 0.00308 D37 0.04381 0.00038 0.00000 0.04623 0.04559 0.08940 D38 1.91195 0.00181 0.00000 0.01475 0.01478 1.92673 D39 -1.83819 -0.00140 0.00000 0.05771 0.05780 -1.78039 D40 -2.07288 0.00036 0.00000 0.04407 0.04379 -2.02909 D41 -0.20474 0.00178 0.00000 0.01259 0.01297 -0.19177 D42 2.32831 -0.00143 0.00000 0.05555 0.05600 2.38431 D43 2.15956 0.00016 0.00000 0.04524 0.04400 2.20356 D44 -2.25549 0.00159 0.00000 0.01376 0.01319 -2.24230 D45 0.27756 -0.00162 0.00000 0.05672 0.05622 0.33377 D46 -0.04404 -0.00040 0.00000 -0.04691 -0.04650 -0.09054 D47 -1.92229 -0.00189 0.00000 -0.02659 -0.02672 -1.94902 D48 1.84982 0.00154 0.00000 -0.04143 -0.04137 1.80845 D49 2.07804 -0.00044 0.00000 -0.04305 -0.04329 2.03475 D50 0.19978 -0.00193 0.00000 -0.02273 -0.02352 0.17627 D51 -2.31128 0.00149 0.00000 -0.03757 -0.03817 -2.34945 D52 -2.16466 -0.00016 0.00000 -0.04666 -0.04553 -2.21018 D53 2.24028 -0.00165 0.00000 -0.02634 -0.02575 2.21452 D54 -0.27079 0.00177 0.00000 -0.04118 -0.04040 -0.31120 Item Value Threshold Converged? Maximum Force 0.060486 0.000450 NO RMS Force 0.008264 0.000300 NO Maximum Displacement 0.170268 0.001800 NO RMS Displacement 0.051434 0.001200 NO Predicted change in Energy= 1.497497D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.869605 0.770144 0.045875 2 6 0 0.808013 -0.645669 0.044919 3 6 0 2.023470 -1.370078 -0.007541 4 6 0 3.259916 -0.736016 -0.046732 5 6 0 3.318382 0.662684 -0.047719 6 6 0 2.138213 1.395845 -0.008497 7 6 0 -0.258875 1.665235 0.076737 8 6 0 -0.386450 -1.473082 0.070097 9 1 0 1.983859 -2.460079 -0.010554 10 1 0 4.176372 -1.322648 -0.076179 11 1 0 4.280204 1.171359 -0.077921 12 1 0 2.183535 2.485518 -0.011153 13 1 0 -0.646800 2.026200 1.007377 14 1 0 -0.697677 -1.900196 1.011526 15 16 0 -2.257452 -0.100931 -0.089350 16 8 0 -2.950320 -0.144926 1.150635 17 8 0 -2.800655 -0.158345 -1.400383 18 1 0 -0.548419 2.186959 -0.813853 19 1 0 -0.606296 -2.054706 -0.813743 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.417153 0.000000 3 C 2.432039 1.415930 0.000000 4 C 2.826780 2.455278 1.390097 0.000000 5 C 2.452921 2.832371 2.410505 1.399922 0.000000 6 C 1.415565 2.437225 2.768303 2.409256 1.389915 7 C 1.440696 2.545494 3.798596 4.261824 3.717172 8 C 2.571055 1.453268 2.413370 3.721948 4.277986 9 H 3.417468 2.162815 1.090724 2.145232 3.396172 10 H 3.915276 3.437849 2.154518 1.088529 2.162984 11 H 3.436348 3.920815 3.399516 2.163341 1.088469 12 H 2.161521 3.420459 3.858919 3.396785 2.147543 13 H 2.191266 3.190877 4.437917 4.899328 4.323780 14 H 3.243388 2.185239 2.953669 4.258845 4.880480 15 S 3.248929 3.116383 4.465840 5.553963 5.628034 16 O 4.080401 3.949484 5.251758 6.352174 6.433111 17 O 4.052723 3.917764 5.165317 6.236714 6.320317 18 H 2.181121 3.255946 4.462877 4.861654 4.226408 19 H 3.301061 2.173236 2.834492 4.156301 4.834677 6 7 8 9 10 6 C 0.000000 7 C 2.413683 0.000000 8 C 3.822414 3.140916 0.000000 9 H 3.859013 4.696348 2.568857 0.000000 10 H 3.398364 5.349976 4.567644 2.470864 0.000000 11 H 2.154841 4.568487 5.365877 4.297102 2.496169 12 H 1.090618 2.577975 4.720375 4.949626 4.298576 13 H 3.030783 1.070922 3.631977 5.299363 5.970919 14 H 4.466162 3.711963 1.079619 2.923824 5.027227 15 S 4.644217 2.672309 2.325698 4.853916 6.548806 16 O 5.441575 3.416697 3.083017 5.572648 7.326790 17 O 5.361462 3.459476 3.117569 5.488276 7.196391 18 H 2.914181 1.071999 3.768754 5.352820 5.931708 19 H 4.481858 3.840783 1.080644 2.741959 4.894264 11 12 13 14 15 11 H 0.000000 12 H 2.475377 0.000000 13 H 5.117030 3.042888 0.000000 14 H 5.949844 5.346189 3.926728 0.000000 15 S 6.660315 5.139863 2.884735 2.623392 0.000000 16 O 7.451338 5.884340 3.168678 2.859148 1.421114 17 O 7.324998 5.810518 3.899826 3.643333 1.420272 18 H 4.988851 2.863047 1.830956 4.478741 2.946208 19 H 5.901425 5.388964 4.468994 1.834075 2.658627 16 17 18 19 16 O 0.000000 17 O 2.555440 0.000000 18 H 3.881499 3.304094 0.000000 19 H 3.605619 2.958977 4.242060 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 -0.913299 0.765160 -0.057540 2 6 0 -0.802014 -0.647563 -0.069933 3 6 0 -1.990662 -1.414747 -0.011621 4 6 0 -3.248135 -0.824978 0.045843 5 6 0 -3.355676 0.570736 0.059994 6 6 0 -2.202461 1.345310 0.015356 7 6 0 0.182662 1.699664 -0.091837 8 6 0 0.420442 -1.432155 -0.114697 9 1 0 -1.912763 -2.502662 -0.018807 10 1 0 -4.143064 -1.443748 0.079340 11 1 0 -4.334400 1.044949 0.104550 12 1 0 -2.285994 2.432648 0.028265 13 1 0 0.547892 2.082076 -1.023095 14 1 0 0.736591 -1.839911 -1.063044 15 16 0 2.243667 0.003601 0.038030 16 8 0 2.924615 -0.005276 -1.209286 17 8 0 2.802267 -0.045952 1.342900 18 1 0 0.463025 2.223562 0.800413 19 1 0 0.669834 -2.013276 0.761598 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3218520 0.5533188 0.4960931 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.0456630384 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rwz15\Desktop\Zcomp\exercise 3\cheal pm6 opt+freq ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999978 -0.003659 0.001244 -0.005454 Ang= -0.77 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.660154361300E-01 A.U. after 20 cycles NFock= 19 Conv=0.23D-08 -V/T= 1.0019 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 0.001551863 0.002147006 0.000910354 2 6 0.000600368 -0.003810343 0.001173579 3 6 0.001163133 0.000022890 -0.001702555 4 6 -0.000652840 -0.000555739 -0.000038624 5 6 -0.000597294 0.000654133 0.000001013 6 6 0.001299707 -0.000111994 -0.001830591 7 6 -0.042810604 -0.036584513 -0.003345648 8 6 -0.049935839 0.037011459 -0.004079789 9 1 -0.000024517 0.000034483 0.000074976 10 1 0.000020444 0.000006049 0.000145182 11 1 0.000006992 -0.000014999 0.000130348 12 1 -0.000010847 -0.000036896 0.000041004 13 1 0.000093002 0.000214769 0.001341969 14 1 0.001976809 -0.001221346 0.000556646 15 16 0.084272283 0.003185837 0.006320559 16 8 -0.001363092 -0.000379669 -0.000443450 17 8 -0.000965509 -0.000521115 0.000045350 18 1 0.002302476 0.003430477 -0.000230442 19 1 0.003073464 -0.003470487 0.000930120 ------------------------------------------------------------------- Cartesian Forces: Max 0.084272283 RMS 0.015838988 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.051334363 RMS 0.006918993 Search for a saddle point. Step number 3 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 Eigenvalues --- -0.04311 -0.00393 -0.00040 0.00425 0.00976 Eigenvalues --- 0.01133 0.01155 0.01253 0.01767 0.02228 Eigenvalues --- 0.02265 0.02653 0.02742 0.02855 0.02949 Eigenvalues --- 0.03414 0.03466 0.03729 0.04508 0.04584 Eigenvalues --- 0.04991 0.05259 0.05562 0.06367 0.08743 Eigenvalues --- 0.10907 0.11071 0.11266 0.11305 0.13288 Eigenvalues --- 0.15062 0.15347 0.16510 0.23034 0.25673 Eigenvalues --- 0.25772 0.26210 0.26502 0.27060 0.27167 Eigenvalues --- 0.27775 0.28126 0.39302 0.40019 0.47216 Eigenvalues --- 0.49876 0.51284 0.52551 0.53423 0.54274 Eigenvalues --- 0.68229 Eigenvectors required to have negative eigenvalues: R14 R17 A31 D12 D9 1 -0.72401 -0.54007 0.17477 0.14916 0.14240 A22 D22 A28 D19 A30 1 0.11720 -0.10682 0.10482 -0.10044 0.08951 RFO step: Lambda0=4.899275861D-02 Lambda=-2.16659783D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.430 Iteration 1 RMS(Cart)= 0.05926324 RMS(Int)= 0.00534842 Iteration 2 RMS(Cart)= 0.00722732 RMS(Int)= 0.00075640 Iteration 3 RMS(Cart)= 0.00002089 RMS(Int)= 0.00075628 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00075628 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67803 -0.00188 0.00000 0.00346 0.00327 2.68130 R2 2.67503 0.00041 0.00000 0.00598 0.00591 2.68094 R3 2.72252 -0.00052 0.00000 -0.01681 -0.01714 2.70538 R4 2.67572 0.00029 0.00000 0.00697 0.00694 2.68266 R5 2.74628 -0.00192 0.00000 -0.01210 -0.01188 2.73440 R6 2.62690 -0.00030 0.00000 -0.00510 -0.00504 2.62187 R7 2.06117 -0.00003 0.00000 0.00049 0.00049 2.06166 R8 2.64547 0.00100 0.00000 0.00443 0.00454 2.65001 R9 2.05702 0.00001 0.00000 0.00028 0.00028 2.05730 R10 2.62656 -0.00037 0.00000 -0.00529 -0.00524 2.62132 R11 2.05691 0.00000 0.00000 0.00001 0.00001 2.05692 R12 2.06097 -0.00004 0.00000 0.00021 0.00021 2.06118 R13 2.02375 0.00120 0.00000 -0.00166 -0.00166 2.02209 R14 5.04993 -0.04826 0.00000 0.25391 0.25366 5.30360 R15 2.02579 0.00124 0.00000 0.00086 0.00086 2.02664 R16 2.04018 0.00040 0.00000 -0.00088 -0.00088 2.03930 R17 4.39493 -0.05133 0.00000 -0.00258 -0.00217 4.39276 R18 2.04212 0.00048 0.00000 0.00187 0.00187 2.04400 R19 2.68552 0.00029 0.00000 -0.00030 -0.00030 2.68521 R20 2.68393 0.00035 0.00000 -0.00184 -0.00184 2.68209 A1 2.07204 0.00074 0.00000 0.00071 0.00091 2.07295 A2 2.19774 -0.00491 0.00000 -0.00326 -0.00447 2.19327 A3 2.01327 0.00416 0.00000 0.00223 0.00307 2.01634 A4 2.06445 0.00064 0.00000 -0.00570 -0.00569 2.05876 A5 2.21996 -0.00459 0.00000 0.00912 0.00854 2.22850 A6 1.99863 0.00394 0.00000 -0.00375 -0.00337 1.99526 A7 2.13083 -0.00090 0.00000 0.00382 0.00367 2.13451 A8 2.07168 0.00042 0.00000 -0.00391 -0.00386 2.06782 A9 2.08065 0.00048 0.00000 0.00004 0.00009 2.08075 A10 2.08621 0.00025 0.00000 0.00032 0.00034 2.08655 A11 2.09880 -0.00011 0.00000 0.00148 0.00147 2.10027 A12 2.09818 -0.00014 0.00000 -0.00180 -0.00181 2.09637 A13 2.08466 0.00021 0.00000 -0.00094 -0.00094 2.08372 A14 2.09884 -0.00012 0.00000 -0.00124 -0.00124 2.09761 A15 2.09968 -0.00009 0.00000 0.00217 0.00218 2.10186 A16 2.12807 -0.00095 0.00000 0.00155 0.00132 2.12939 A17 2.07027 0.00046 0.00000 -0.00313 -0.00304 2.06723 A18 2.08481 0.00048 0.00000 0.00151 0.00159 2.08640 A19 2.10803 0.00015 0.00000 0.02828 0.02391 2.13194 A20 1.74554 -0.00093 0.00000 -0.01563 -0.01628 1.72926 A21 2.08994 -0.00077 0.00000 0.00259 0.00171 2.09165 A22 1.57666 0.00061 0.00000 -0.10078 -0.10010 1.47656 A23 2.04887 0.00003 0.00000 0.00348 0.00056 2.04943 A24 1.63887 0.00248 0.00000 -0.00383 -0.00266 1.63621 A25 2.06836 -0.00065 0.00000 0.01659 0.01724 2.08560 A26 1.90088 0.00000 0.00000 0.04754 0.04725 1.94813 A27 2.04820 -0.00141 0.00000 -0.01003 -0.00982 2.03837 A28 1.63212 0.00168 0.00000 -0.05965 -0.05870 1.57342 A29 2.02820 -0.00023 0.00000 0.00826 0.00716 2.03536 A30 1.66876 0.00263 0.00000 -0.01666 -0.01742 1.65134 A31 1.35309 0.01033 0.00000 -0.04790 -0.04845 1.30464 A32 1.90802 -0.00189 0.00000 -0.01754 -0.01864 1.88937 A33 1.94994 -0.00116 0.00000 0.03720 0.03689 1.98683 A34 1.89035 -0.00222 0.00000 -0.02865 -0.02866 1.86169 A35 1.92530 -0.00184 0.00000 0.01079 0.01102 1.93631 A36 2.23662 0.00071 0.00000 0.01606 0.01577 2.25239 D1 0.00246 -0.00001 0.00000 0.00161 0.00208 0.00454 D2 -3.11967 0.00024 0.00000 0.02369 0.02440 -3.09527 D3 3.12584 -0.00029 0.00000 -0.02039 -0.01933 3.10651 D4 0.00370 -0.00003 0.00000 0.00170 0.00300 0.00670 D5 -0.01251 -0.00019 0.00000 -0.01419 -0.01446 -0.02697 D6 3.13796 -0.00006 0.00000 -0.00354 -0.00357 3.13438 D7 -3.13778 0.00015 0.00000 0.00557 0.00489 -3.13289 D8 0.01269 0.00027 0.00000 0.01623 0.01578 0.02846 D9 1.60148 0.00015 0.00000 -0.17478 -0.17560 1.42588 D10 -0.08165 -0.00004 0.00000 -0.05215 -0.05116 -0.13281 D11 -1.83388 -0.00219 0.00000 -0.03876 -0.03852 -1.87240 D12 -1.55779 -0.00015 0.00000 -0.19613 -0.19642 -1.75420 D13 3.04227 -0.00033 0.00000 -0.07351 -0.07197 2.97029 D14 1.29004 -0.00249 0.00000 -0.06012 -0.05934 1.23070 D15 0.00913 0.00020 0.00000 0.01190 0.01152 0.02066 D16 -3.13955 0.00005 0.00000 0.00215 0.00202 -3.13753 D17 3.13369 -0.00011 0.00000 -0.00728 -0.00772 3.12596 D18 -0.01500 -0.00027 0.00000 -0.01703 -0.01723 -0.03222 D19 -1.74112 -0.00147 0.00000 0.10146 0.10171 -1.63942 D20 0.09250 0.00030 0.00000 0.06673 0.06833 0.16082 D21 1.96133 0.00283 0.00000 0.07163 0.07190 2.03324 D22 1.41930 -0.00120 0.00000 0.12286 0.12337 1.54268 D23 -3.03026 0.00057 0.00000 0.08813 0.08999 -2.94027 D24 -1.16143 0.00310 0.00000 0.09303 0.09357 -1.06786 D25 -0.01090 -0.00019 0.00000 -0.01306 -0.01303 -0.02393 D26 3.13041 -0.00020 0.00000 -0.01440 -0.01429 3.11612 D27 3.13782 -0.00004 0.00000 -0.00324 -0.00344 3.13438 D28 -0.00406 -0.00005 0.00000 -0.00459 -0.00471 -0.00876 D29 0.00080 -0.00001 0.00000 0.00035 0.00052 0.00131 D30 3.14130 0.00000 0.00000 -0.00116 -0.00115 3.14015 D31 -3.14051 0.00000 0.00000 0.00169 0.00177 -3.13873 D32 0.00000 0.00001 0.00000 0.00019 0.00011 0.00010 D33 0.01094 0.00019 0.00000 0.01330 0.01323 0.02417 D34 -3.13960 0.00007 0.00000 0.00254 0.00221 -3.13739 D35 -3.12956 0.00018 0.00000 0.01481 0.01490 -3.11466 D36 0.00308 0.00006 0.00000 0.00404 0.00388 0.00697 D37 0.08940 0.00084 0.00000 0.05852 0.05766 0.14706 D38 1.92673 0.00185 0.00000 0.01575 0.01613 1.94286 D39 -1.78039 -0.00090 0.00000 0.06759 0.06809 -1.71230 D40 -2.02909 0.00066 0.00000 0.05261 0.05122 -1.97787 D41 -0.19177 0.00167 0.00000 0.00984 0.00970 -0.18207 D42 2.38431 -0.00107 0.00000 0.06168 0.06165 2.44596 D43 2.20356 0.00048 0.00000 0.05733 0.05586 2.25943 D44 -2.24230 0.00149 0.00000 0.01456 0.01434 -2.22796 D45 0.33377 -0.00125 0.00000 0.06640 0.06630 0.40007 D46 -0.09054 -0.00090 0.00000 -0.06081 -0.06040 -0.15093 D47 -1.94902 -0.00208 0.00000 -0.03260 -0.03290 -1.98192 D48 1.80845 0.00132 0.00000 -0.03722 -0.03722 1.77123 D49 2.03475 -0.00087 0.00000 -0.05544 -0.05550 1.97925 D50 0.17627 -0.00205 0.00000 -0.02723 -0.02800 0.14826 D51 -2.34945 0.00135 0.00000 -0.03185 -0.03233 -2.38178 D52 -2.21018 -0.00055 0.00000 -0.05747 -0.05653 -2.26671 D53 2.21452 -0.00174 0.00000 -0.02926 -0.02903 2.18549 D54 -0.31120 0.00166 0.00000 -0.03388 -0.03335 -0.34455 Item Value Threshold Converged? Maximum Force 0.051334 0.000450 NO RMS Force 0.006919 0.000300 NO Maximum Displacement 0.208795 0.001800 NO RMS Displacement 0.062399 0.001200 NO Predicted change in Energy= 1.008818D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.893076 0.797330 0.084783 2 6 0 0.808399 -0.619022 0.082295 3 6 0 2.016741 -1.357831 -0.014327 4 6 0 3.258545 -0.742616 -0.080663 5 6 0 3.337584 0.657480 -0.081507 6 6 0 2.171125 1.405157 -0.014315 7 6 0 -0.217168 1.699819 0.134056 8 6 0 -0.386819 -1.433751 0.120147 9 1 0 1.961178 -2.447378 -0.020876 10 1 0 4.166684 -1.340979 -0.130321 11 1 0 4.306495 1.150886 -0.131874 12 1 0 2.229461 2.494318 -0.018791 13 1 0 -0.704499 1.953460 1.052296 14 1 0 -0.757383 -1.789706 1.069118 15 16 0 -2.306254 -0.151822 -0.155458 16 8 0 -3.018339 -0.215013 1.072569 17 8 0 -2.800143 -0.256597 -1.481922 18 1 0 -0.493303 2.254483 -0.741302 19 1 0 -0.576752 -2.060949 -0.740366 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.418883 0.000000 3 C 2.432522 1.419600 0.000000 4 C 2.827410 2.458668 1.387432 0.000000 5 C 2.454145 2.837792 2.410522 1.402326 0.000000 6 C 1.418691 2.442060 2.767298 2.408280 1.387141 7 C 1.431627 2.536038 3.789669 4.253489 3.710686 8 C 2.572373 1.446984 2.408516 3.715733 4.276107 9 H 3.417621 2.163892 1.090983 2.143117 3.396809 10 H 3.916010 3.441584 2.153135 1.088678 2.164169 11 H 3.438513 3.926209 3.398595 2.164757 1.088474 12 H 2.162504 3.423817 3.858021 3.397144 2.146123 13 H 2.196581 3.138061 4.416727 4.925256 4.393576 14 H 3.222683 2.189976 3.009341 4.306515 4.907281 15 S 3.345792 3.158460 4.490285 5.596572 5.702047 16 O 4.159295 3.973385 5.276306 6.403717 6.518504 17 O 4.147915 3.949646 5.154505 6.237583 6.361477 18 H 2.174341 3.260333 4.458433 4.847206 4.202551 19 H 3.318286 2.162075 2.783472 4.108858 4.811027 6 7 8 9 10 6 C 0.000000 7 C 2.410971 0.000000 8 C 3.823684 3.138190 0.000000 9 H 3.858257 4.687050 2.561332 0.000000 10 H 3.396612 5.341769 4.561330 2.469889 0.000000 11 H 2.153666 4.564600 5.363866 4.296549 2.495784 12 H 1.090732 2.576933 4.721647 4.948974 4.298229 13 H 3.115688 1.070043 3.527466 5.255941 5.998361 14 H 4.467341 3.652802 1.079151 3.001865 5.087872 15 S 4.742471 2.806542 2.324549 4.847543 6.581311 16 O 5.544079 3.520505 3.052429 5.565489 7.371519 17 O 5.443235 3.620871 3.126731 5.440989 7.179094 18 H 2.889471 1.072453 3.788997 5.352662 5.917442 19 H 4.482396 3.877794 1.081636 2.666100 4.836393 11 12 13 14 15 11 H 0.000000 12 H 2.476221 0.000000 13 H 5.211185 3.169839 0.000000 14 H 5.977652 5.334571 3.743577 0.000000 15 S 6.739886 5.252947 2.908007 2.565395 0.000000 16 O 7.547818 6.005910 3.171205 2.755285 1.420954 17 O 7.369392 5.916519 3.962113 3.609862 1.419299 18 H 4.962599 2.827187 1.830906 4.438787 3.069253 19 H 5.876415 5.398700 4.398344 1.838596 2.641601 16 17 18 19 16 O 0.000000 17 O 2.564130 0.000000 18 H 3.970435 3.489348 0.000000 19 H 3.557465 2.957880 4.316239 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 -0.962040 0.789559 -0.095324 2 6 0 -0.801356 -0.619830 -0.127494 3 6 0 -1.966280 -1.424955 -0.027540 4 6 0 -3.237916 -0.879516 0.074461 5 6 0 -3.392035 0.513875 0.109485 6 6 0 -2.268864 1.324924 0.039872 7 6 0 0.097019 1.751707 -0.142432 8 6 0 0.435012 -1.367602 -0.204904 9 1 0 -1.852148 -2.509768 -0.047491 10 1 0 -4.111529 -1.527128 0.125622 11 1 0 -4.384968 0.952847 0.187993 12 1 0 -2.385541 2.408954 0.070882 13 1 0 0.553072 2.051943 -1.062685 14 1 0 0.806672 -1.681545 -1.168167 15 16 0 2.287537 0.009833 0.067767 16 8 0 2.979314 0.012916 -1.173420 17 8 0 2.810622 -0.097853 1.382756 18 1 0 0.358986 2.300681 0.740833 19 1 0 0.674141 -2.002791 0.637289 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3087145 0.5416731 0.4874594 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.1175083092 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rwz15\Desktop\Zcomp\exercise 3\cheal pm6 opt+freq ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999953 -0.007999 0.001079 -0.005414 Ang= -1.11 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.753670459469E-01 A.U. after 21 cycles NFock= 20 Conv=0.36D-08 -V/T= 1.0022 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003617691 0.005364483 0.002864934 2 6 -0.003471053 -0.006621152 0.003724548 3 6 0.004640417 -0.000333687 -0.004628393 4 6 -0.002514992 -0.003593224 -0.000042358 5 6 -0.002209227 0.004027897 0.000048435 6 6 0.005267975 -0.000152776 -0.004923034 7 6 -0.030288430 -0.030391740 -0.004496013 8 6 -0.037973030 0.030053720 -0.005729669 9 1 -0.000017168 0.000008580 0.000176357 10 1 0.000083678 -0.000006659 0.000367345 11 1 0.000064820 -0.000018461 0.000322303 12 1 -0.000037398 -0.000002499 0.000125678 13 1 -0.001650477 -0.002365473 0.001095592 14 1 0.001080480 0.000433165 0.000948171 15 16 0.064837041 0.004099413 0.007479527 16 8 -0.001624637 -0.000399654 -0.000370276 17 8 -0.000728999 -0.000846434 -0.000276920 18 1 0.004220623 0.006068950 0.001078279 19 1 0.003938068 -0.005324450 0.002235494 ------------------------------------------------------------------- Cartesian Forces: Max 0.064837041 RMS 0.012490075 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.039089367 RMS 0.005366310 Search for a saddle point. Step number 4 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.05150 -0.00691 0.00238 0.00427 0.00952 Eigenvalues --- 0.01132 0.01153 0.01253 0.01765 0.02224 Eigenvalues --- 0.02257 0.02652 0.02740 0.02845 0.02949 Eigenvalues --- 0.03418 0.03484 0.03714 0.04486 0.04560 Eigenvalues --- 0.04906 0.05236 0.05531 0.06363 0.08721 Eigenvalues --- 0.10907 0.10954 0.11258 0.11290 0.13180 Eigenvalues --- 0.15060 0.15343 0.16494 0.22920 0.25672 Eigenvalues --- 0.25771 0.26209 0.26494 0.27044 0.27161 Eigenvalues --- 0.27775 0.28126 0.39060 0.39894 0.47159 Eigenvalues --- 0.49876 0.51281 0.52522 0.53408 0.54270 Eigenvalues --- 0.68206 Eigenvectors required to have negative eigenvalues: R14 R17 D12 D9 A31 1 0.68501 0.54623 -0.19039 -0.17731 -0.16875 D22 A22 D19 A28 A30 1 0.14227 -0.13661 0.12898 -0.11429 -0.07973 RFO step: Lambda0=2.754677495D-02 Lambda=-2.90793534D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.613 Iteration 1 RMS(Cart)= 0.07615715 RMS(Int)= 0.00713320 Iteration 2 RMS(Cart)= 0.00712903 RMS(Int)= 0.00095998 Iteration 3 RMS(Cart)= 0.00010518 RMS(Int)= 0.00095307 Iteration 4 RMS(Cart)= 0.00000018 RMS(Int)= 0.00095307 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68130 0.00116 0.00000 0.00316 0.00296 2.68426 R2 2.68094 0.00311 0.00000 0.02733 0.02725 2.70818 R3 2.70538 -0.00348 0.00000 -0.03317 -0.03364 2.67174 R4 2.68266 0.00264 0.00000 0.02631 0.02626 2.70892 R5 2.73440 -0.00428 0.00000 -0.03045 -0.03006 2.70434 R6 2.62187 -0.00210 0.00000 -0.02285 -0.02278 2.59909 R7 2.06166 -0.00001 0.00000 0.00052 0.00052 2.06218 R8 2.65001 0.00335 0.00000 0.02384 0.02398 2.67399 R9 2.05730 0.00006 0.00000 0.00072 0.00072 2.05802 R10 2.62132 -0.00237 0.00000 -0.02393 -0.02386 2.59746 R11 2.05692 0.00003 0.00000 0.00037 0.00037 2.05728 R12 2.06118 -0.00001 0.00000 0.00026 0.00026 2.06145 R13 2.02209 0.00113 0.00000 0.00372 0.00372 2.02581 R14 5.30360 -0.03601 0.00000 0.19528 0.19490 5.49850 R15 2.02664 0.00117 0.00000 0.00724 0.00724 2.03388 R16 2.03930 0.00032 0.00000 -0.00023 -0.00023 2.03907 R17 4.39276 -0.03909 0.00000 -0.00555 -0.00498 4.38778 R18 2.04400 0.00062 0.00000 0.00508 0.00508 2.04908 R19 2.68521 0.00051 0.00000 0.00144 0.00144 2.68665 R20 2.68209 0.00057 0.00000 -0.00114 -0.00114 2.68094 A1 2.07295 0.00000 0.00000 -0.00210 -0.00185 2.07110 A2 2.19327 -0.00313 0.00000 -0.00497 -0.00691 2.18636 A3 2.01634 0.00311 0.00000 0.00592 0.00711 2.02345 A4 2.05876 0.00007 0.00000 -0.00703 -0.00705 2.05171 A5 2.22850 -0.00325 0.00000 0.00213 0.00119 2.22969 A6 1.99526 0.00316 0.00000 0.00367 0.00405 1.99931 A7 2.13451 -0.00068 0.00000 0.00364 0.00340 2.13791 A8 2.06782 0.00030 0.00000 -0.01085 -0.01081 2.05701 A9 2.08075 0.00037 0.00000 0.00694 0.00700 2.08774 A10 2.08655 0.00067 0.00000 0.00208 0.00205 2.08860 A11 2.10027 -0.00030 0.00000 0.00720 0.00721 2.10748 A12 2.09637 -0.00036 0.00000 -0.00929 -0.00927 2.08709 A13 2.08372 0.00060 0.00000 0.00066 0.00063 2.08435 A14 2.09761 -0.00034 0.00000 -0.00886 -0.00885 2.08876 A15 2.10186 -0.00026 0.00000 0.00819 0.00821 2.11007 A16 2.12939 -0.00067 0.00000 0.00184 0.00149 2.13088 A17 2.06723 0.00028 0.00000 -0.01044 -0.01032 2.05691 A18 2.08640 0.00039 0.00000 0.00830 0.00839 2.09479 A19 2.13194 0.00043 0.00000 0.02988 0.02414 2.15608 A20 1.72926 -0.00110 0.00000 -0.01288 -0.01334 1.71593 A21 2.09165 -0.00103 0.00000 -0.00967 -0.00981 2.08185 A22 1.47656 -0.00051 0.00000 -0.13779 -0.13672 1.33984 A23 2.04943 0.00026 0.00000 -0.00707 -0.00544 2.04399 A24 1.63621 0.00404 0.00000 0.06607 0.06716 1.70337 A25 2.08560 -0.00040 0.00000 0.02822 0.02900 2.11459 A26 1.94813 -0.00012 0.00000 0.04036 0.03954 1.98766 A27 2.03837 -0.00168 0.00000 -0.01811 -0.01855 2.01983 A28 1.57342 0.00133 0.00000 -0.07047 -0.06923 1.50418 A29 2.03536 -0.00019 0.00000 -0.00188 -0.00211 2.03325 A30 1.65134 0.00334 0.00000 0.01257 0.01213 1.66348 A31 1.30464 0.00727 0.00000 -0.04613 -0.04729 1.25735 A32 1.88937 -0.00156 0.00000 -0.03816 -0.03980 1.84957 A33 1.98683 0.00000 0.00000 0.06052 0.06047 2.04730 A34 1.86169 -0.00179 0.00000 -0.04346 -0.04390 1.81779 A35 1.93631 -0.00108 0.00000 0.02256 0.02303 1.95935 A36 2.25239 0.00018 0.00000 0.01212 0.01189 2.26428 D1 0.00454 -0.00010 0.00000 -0.00180 -0.00129 0.00325 D2 -3.09527 0.00048 0.00000 0.03638 0.03715 -3.05812 D3 3.10651 -0.00066 0.00000 -0.03848 -0.03729 3.06922 D4 0.00670 -0.00008 0.00000 -0.00030 0.00115 0.00785 D5 -0.02697 -0.00035 0.00000 -0.02113 -0.02142 -0.04839 D6 3.13438 -0.00007 0.00000 -0.00362 -0.00376 3.13062 D7 -3.13289 0.00029 0.00000 0.01212 0.01155 -3.12134 D8 0.02846 0.00058 0.00000 0.02963 0.02921 0.05767 D9 1.42588 -0.00168 0.00000 -0.23040 -0.23112 1.19476 D10 -0.13281 -0.00044 0.00000 -0.06278 -0.06157 -0.19438 D11 -1.87240 -0.00428 0.00000 -0.13050 -0.13010 -2.00251 D12 -1.75420 -0.00228 0.00000 -0.26618 -0.26641 -2.02061 D13 2.97029 -0.00105 0.00000 -0.09857 -0.09686 2.87344 D14 1.23070 -0.00488 0.00000 -0.16629 -0.16539 1.06531 D15 0.02066 0.00048 0.00000 0.02355 0.02317 0.04382 D16 -3.13753 0.00009 0.00000 0.00469 0.00465 -3.13288 D17 3.12596 -0.00017 0.00000 -0.00961 -0.01027 3.11570 D18 -0.03222 -0.00055 0.00000 -0.02847 -0.02878 -0.06100 D19 -1.63942 -0.00033 0.00000 0.13777 0.13797 -1.50144 D20 0.16082 0.00106 0.00000 0.09074 0.09223 0.25305 D21 2.03324 0.00422 0.00000 0.12251 0.12239 2.15563 D22 1.54268 0.00029 0.00000 0.17500 0.17566 1.71834 D23 -2.94027 0.00167 0.00000 0.12796 0.12992 -2.81035 D24 -1.06786 0.00483 0.00000 0.15973 0.16008 -0.90777 D25 -0.02393 -0.00043 0.00000 -0.02264 -0.02270 -0.04663 D26 3.11612 -0.00049 0.00000 -0.02631 -0.02626 3.08985 D27 3.13438 -0.00004 0.00000 -0.00348 -0.00371 3.13067 D28 -0.00876 -0.00010 0.00000 -0.00716 -0.00727 -0.01604 D29 0.00131 -0.00004 0.00000 -0.00078 -0.00060 0.00071 D30 3.14015 -0.00004 0.00000 -0.00315 -0.00311 3.13704 D31 -3.13873 0.00003 0.00000 0.00287 0.00290 -3.13583 D32 0.00010 0.00003 0.00000 0.00050 0.00040 0.00050 D33 0.02417 0.00042 0.00000 0.02267 0.02266 0.04683 D34 -3.13739 0.00014 0.00000 0.00477 0.00441 -3.13297 D35 -3.11466 0.00043 0.00000 0.02508 0.02522 -3.08943 D36 0.00697 0.00014 0.00000 0.00718 0.00698 0.01395 D37 0.14706 0.00147 0.00000 0.07284 0.07185 0.21890 D38 1.94286 0.00187 0.00000 0.02128 0.02230 1.96516 D39 -1.71230 -0.00010 0.00000 0.07473 0.07571 -1.63659 D40 -1.97787 0.00109 0.00000 0.06025 0.05653 -1.92134 D41 -0.18207 0.00149 0.00000 0.00870 0.00698 -0.17509 D42 2.44596 -0.00048 0.00000 0.06214 0.06039 2.50635 D43 2.25943 0.00113 0.00000 0.07560 0.07497 2.33439 D44 -2.22796 0.00154 0.00000 0.02405 0.02542 -2.20254 D45 0.40007 -0.00044 0.00000 0.07750 0.07883 0.47889 D46 -0.15093 -0.00161 0.00000 -0.07847 -0.07812 -0.22906 D47 -1.98192 -0.00203 0.00000 -0.03575 -0.03627 -2.01818 D48 1.77123 0.00080 0.00000 -0.03062 -0.03069 1.74054 D49 1.97925 -0.00146 0.00000 -0.07022 -0.06996 1.90928 D50 0.14826 -0.00189 0.00000 -0.02750 -0.02810 0.12016 D51 -2.38178 0.00094 0.00000 -0.02237 -0.02252 -2.40430 D52 -2.26671 -0.00138 0.00000 -0.07802 -0.07760 -2.34431 D53 2.18549 -0.00181 0.00000 -0.03530 -0.03574 2.14975 D54 -0.34455 0.00102 0.00000 -0.03017 -0.03016 -0.37471 Item Value Threshold Converged? Maximum Force 0.039089 0.000450 NO RMS Force 0.005366 0.000300 NO Maximum Displacement 0.263054 0.001800 NO RMS Displacement 0.078724 0.001200 NO Predicted change in Energy=-2.529769D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.906572 0.819154 0.140657 2 6 0 0.803100 -0.597514 0.136657 3 6 0 2.011930 -1.350227 -0.027868 4 6 0 3.246618 -0.752578 -0.127987 5 6 0 3.343682 0.659103 -0.125720 6 6 0 2.199964 1.414432 -0.022397 7 6 0 -0.183417 1.717126 0.207525 8 6 0 -0.387934 -1.389166 0.188612 9 1 0 1.937106 -2.438851 -0.040020 10 1 0 4.151617 -1.353578 -0.204292 11 1 0 4.321267 1.132293 -0.200674 12 1 0 2.262753 2.503481 -0.027786 13 1 0 -0.801994 1.834093 1.075216 14 1 0 -0.843913 -1.650504 1.130995 15 16 0 -2.331030 -0.193625 -0.243063 16 8 0 -3.058137 -0.259817 0.976857 17 8 0 -2.781404 -0.363625 -1.577587 18 1 0 -0.387420 2.360717 -0.630662 19 1 0 -0.520734 -2.093644 -0.624921 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.420448 0.000000 3 C 2.440580 1.433498 0.000000 4 C 2.831665 2.462694 1.375377 0.000000 5 C 2.456843 2.846487 2.412581 1.415016 0.000000 6 C 1.433110 2.454476 2.771051 2.408852 1.374514 7 C 1.413825 2.517101 3.779366 4.239947 3.697417 8 C 2.560220 1.431074 2.409923 3.703437 4.268392 9 H 3.421877 2.169725 1.091260 2.136838 3.403398 10 H 3.920468 3.449702 2.146950 1.089057 2.170211 11 H 3.445969 3.934911 3.394967 2.170920 1.088668 12 H 2.168998 3.431297 3.861861 3.402933 2.140030 13 H 2.196065 3.061035 4.390314 4.952760 4.473196 14 H 3.184993 2.193204 3.096606 4.373071 4.944651 15 S 3.413946 3.182779 4.499482 5.606766 5.739623 16 O 4.193129 3.965996 5.282428 6.419769 6.560746 17 O 4.237038 3.980201 5.133329 6.212059 6.377348 18 H 2.155403 3.279824 4.459971 4.811603 4.131777 19 H 3.332823 2.137976 2.706202 4.029683 4.770800 6 7 8 9 10 6 C 0.000000 7 C 2.413501 0.000000 8 C 3.821243 3.113075 0.000000 9 H 3.862278 4.672263 2.561235 0.000000 10 H 3.391742 5.328352 4.556661 2.471611 0.000000 11 H 2.147397 4.560793 5.355920 4.296871 2.491655 12 H 1.090871 2.580207 4.714410 4.953063 4.298356 13 H 3.223759 1.072011 3.368518 5.196583 6.027989 14 H 4.470942 3.553869 1.079027 3.118787 5.179428 15 S 4.812945 2.909680 2.321914 4.826930 6.585719 16 O 5.607962 3.572702 3.004454 5.543887 7.387285 17 O 5.513087 3.776994 3.146409 5.379127 7.136716 18 H 2.821346 1.076282 3.838338 5.365458 5.880530 19 H 4.480160 3.915191 1.084326 2.549952 4.749262 11 12 13 14 15 11 H 0.000000 12 H 2.479421 0.000000 13 H 5.326183 3.325262 0.000000 14 H 6.016343 5.315047 3.485295 0.000000 15 S 6.783281 5.331375 2.861371 2.494404 0.000000 16 O 7.601326 6.079226 3.079661 2.619266 1.421715 17 O 7.387936 6.005472 3.973083 3.570202 1.418693 18 H 4.885248 2.721627 1.832819 4.404738 3.233035 19 H 5.833664 5.407210 4.289136 1.839581 2.651992 16 17 18 19 16 O 0.000000 17 O 2.571487 0.000000 18 H 4.072352 3.748315 0.000000 19 H 3.516679 3.001860 4.456360 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 -0.996455 0.812455 -0.142404 2 6 0 -0.794066 -0.591856 -0.210385 3 6 0 -1.942100 -1.435683 -0.052620 4 6 0 -3.212213 -0.932892 0.107617 5 6 0 -3.407813 0.466825 0.176924 6 6 0 -2.323144 1.305739 0.082030 7 6 0 0.025699 1.787948 -0.192563 8 6 0 0.447461 -1.293320 -0.330937 9 1 0 -1.790992 -2.515573 -0.095678 10 1 0 -4.070410 -1.599762 0.177097 11 1 0 -4.413569 0.865114 0.299483 12 1 0 -2.461780 2.386084 0.142321 13 1 0 0.609594 1.989403 -1.068743 14 1 0 0.893555 -1.476854 -1.296138 15 16 0 2.313681 0.015963 0.109845 16 8 0 3.008566 0.059241 -1.129726 17 8 0 2.812702 -0.184156 1.422712 18 1 0 0.207993 2.404263 0.670749 19 1 0 0.652352 -2.024062 0.443530 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2870517 0.5352242 0.4834776 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 326.6602405000 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rwz15\Desktop\Zcomp\exercise 3\cheal pm6 opt+freq ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999886 -0.014309 0.000938 -0.004681 Ang= -1.73 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.711093015340E-01 A.U. after 20 cycles NFock= 19 Conv=0.35D-08 -V/T= 1.0021 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.015590879 0.016645301 0.006799792 2 6 -0.014267993 -0.015584036 0.008195217 3 6 0.010228576 -0.001718062 -0.009840876 4 6 -0.005165684 -0.009438477 0.000128167 5 6 -0.004088050 0.010339088 0.000242973 6 6 0.011481618 0.000476763 -0.009849486 7 6 -0.009454318 -0.025075280 -0.004927595 8 6 -0.010672591 0.019785104 -0.004977170 9 1 -0.000095852 -0.000098062 0.000248185 10 1 0.000262462 0.000064080 0.000573094 11 1 0.000231187 -0.000121360 0.000449490 12 1 -0.000167507 0.000120646 0.000218203 13 1 -0.004778674 -0.006543833 -0.001965430 14 1 -0.002155774 0.004613789 0.000445500 15 16 0.035648691 0.005524562 0.004756986 16 8 -0.001631433 -0.000062702 0.000013993 17 8 0.000131180 -0.001171301 -0.000690324 18 1 0.006299472 0.009759742 0.005381245 19 1 0.003785568 -0.007515963 0.004798035 ------------------------------------------------------------------- Cartesian Forces: Max 0.035648691 RMS 0.009088473 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021057824 RMS 0.004198045 Search for a saddle point. Step number 5 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.06510 -0.00854 0.00424 0.00711 0.01001 Eigenvalues --- 0.01132 0.01152 0.01253 0.01764 0.02217 Eigenvalues --- 0.02250 0.02651 0.02736 0.02833 0.02949 Eigenvalues --- 0.03408 0.03525 0.03696 0.04462 0.04517 Eigenvalues --- 0.04818 0.05207 0.05486 0.06353 0.08697 Eigenvalues --- 0.10770 0.10907 0.11246 0.11272 0.12943 Eigenvalues --- 0.15052 0.15335 0.16439 0.22842 0.25671 Eigenvalues --- 0.25769 0.26205 0.26486 0.27024 0.27151 Eigenvalues --- 0.27774 0.28125 0.38715 0.39644 0.47079 Eigenvalues --- 0.49876 0.51279 0.52456 0.53374 0.54256 Eigenvalues --- 0.68153 Eigenvectors required to have negative eigenvalues: R14 R17 D12 D9 D22 1 0.61856 0.54420 -0.23086 -0.21197 0.18080 D19 A31 A22 A28 D45 1 0.16068 -0.15632 -0.15469 -0.12248 0.08636 RFO step: Lambda0=2.901042710D-03 Lambda=-3.61790645D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.586 Iteration 1 RMS(Cart)= 0.07599938 RMS(Int)= 0.00525130 Iteration 2 RMS(Cart)= 0.00491472 RMS(Int)= 0.00078116 Iteration 3 RMS(Cart)= 0.00004467 RMS(Int)= 0.00077982 Iteration 4 RMS(Cart)= 0.00000010 RMS(Int)= 0.00077982 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68426 0.00979 0.00000 0.01737 0.01701 2.70126 R2 2.70818 0.00809 0.00000 0.04115 0.04112 2.74930 R3 2.67174 -0.01227 0.00000 -0.04333 -0.04336 2.62838 R4 2.70892 0.00727 0.00000 0.03700 0.03696 2.74587 R5 2.70434 -0.01165 0.00000 -0.04896 -0.04925 2.65509 R6 2.59909 -0.00420 0.00000 -0.03184 -0.03180 2.56729 R7 2.06218 0.00010 0.00000 0.00016 0.00016 2.06234 R8 2.67399 0.00869 0.00000 0.03858 0.03866 2.71266 R9 2.05802 0.00014 0.00000 0.00070 0.00070 2.05872 R10 2.59746 -0.00463 0.00000 -0.03313 -0.03309 2.56437 R11 2.05728 0.00012 0.00000 0.00059 0.00059 2.05788 R12 2.06145 0.00011 0.00000 0.00020 0.00020 2.06164 R13 2.02581 0.00045 0.00000 0.00989 0.00989 2.03570 R14 5.49850 -0.02106 0.00000 -0.18380 -0.18345 5.31504 R15 2.03388 0.00045 0.00000 0.01144 0.01144 2.04532 R16 2.03907 0.00018 0.00000 0.00232 0.00232 2.04139 R17 4.38778 -0.01947 0.00000 -0.03615 -0.03620 4.35158 R18 2.04908 0.00082 0.00000 0.00711 0.00711 2.05619 R19 2.68665 0.00085 0.00000 0.00427 0.00427 2.69092 R20 2.68094 0.00075 0.00000 0.00127 0.00127 2.68221 A1 2.07110 -0.00137 0.00000 -0.00825 -0.00817 2.06294 A2 2.18636 -0.00027 0.00000 -0.00233 -0.00333 2.18303 A3 2.02345 0.00158 0.00000 0.00849 0.00889 2.03234 A4 2.05171 -0.00086 0.00000 -0.00323 -0.00315 2.04855 A5 2.22969 -0.00171 0.00000 -0.01889 -0.02018 2.20950 A6 1.99931 0.00250 0.00000 0.01987 0.02056 2.01988 A7 2.13791 -0.00061 0.00000 -0.00030 -0.00053 2.13738 A8 2.05701 0.00017 0.00000 -0.01293 -0.01288 2.04413 A9 2.08774 0.00042 0.00000 0.01271 0.01276 2.10050 A10 2.08860 0.00165 0.00000 0.00443 0.00438 2.09298 A11 2.10748 -0.00065 0.00000 0.01001 0.01004 2.11752 A12 2.08709 -0.00101 0.00000 -0.01446 -0.01443 2.07266 A13 2.08435 0.00160 0.00000 0.00452 0.00446 2.08881 A14 2.08876 -0.00099 0.00000 -0.01482 -0.01479 2.07397 A15 2.11007 -0.00061 0.00000 0.01030 0.01033 2.12040 A16 2.13088 -0.00046 0.00000 0.00137 0.00120 2.13208 A17 2.05691 0.00001 0.00000 -0.01372 -0.01366 2.04325 A18 2.09479 0.00044 0.00000 0.01199 0.01206 2.10685 A19 2.15608 0.00064 0.00000 0.01845 0.01723 2.17332 A20 1.71593 -0.00128 0.00000 0.00454 0.00376 1.71968 A21 2.08185 -0.00089 0.00000 -0.01444 -0.01747 2.06438 A22 1.33984 -0.00268 0.00000 -0.08677 -0.08529 1.25455 A23 2.04399 0.00016 0.00000 -0.00611 -0.00264 2.04135 A24 1.70337 0.00615 0.00000 0.12558 0.12553 1.82889 A25 2.11459 0.00050 0.00000 0.02845 0.02752 2.14212 A26 1.98766 -0.00149 0.00000 -0.02948 -0.03018 1.95748 A27 2.01983 -0.00106 0.00000 -0.00882 -0.00847 2.01135 A28 1.50418 -0.00014 0.00000 -0.04128 -0.04110 1.46309 A29 2.03325 -0.00048 0.00000 -0.01287 -0.01218 2.02107 A30 1.66348 0.00385 0.00000 0.05760 0.05869 1.72217 A31 1.25735 0.00386 0.00000 0.01608 0.01486 1.27221 A32 1.84957 -0.00178 0.00000 -0.04754 -0.04749 1.80208 A33 2.04730 0.00118 0.00000 0.04857 0.04841 2.09571 A34 1.81779 -0.00154 0.00000 -0.03816 -0.03836 1.77943 A35 1.95935 -0.00022 0.00000 0.02303 0.02263 1.98198 A36 2.26428 0.00007 0.00000 0.00029 0.00054 2.26482 D1 0.00325 -0.00038 0.00000 -0.00855 -0.00876 -0.00551 D2 -3.05812 0.00065 0.00000 0.02681 0.02618 -3.03194 D3 3.06922 -0.00135 0.00000 -0.04286 -0.04320 3.02602 D4 0.00785 -0.00033 0.00000 -0.00749 -0.00827 -0.00042 D5 -0.04839 -0.00034 0.00000 -0.01258 -0.01250 -0.06089 D6 3.13062 0.00000 0.00000 -0.00186 -0.00195 3.12867 D7 -3.12134 0.00061 0.00000 0.01895 0.01943 -3.10191 D8 0.05767 0.00095 0.00000 0.02966 0.02998 0.08765 D9 1.19476 -0.00530 0.00000 -0.15757 -0.15775 1.03701 D10 -0.19438 -0.00127 0.00000 -0.05688 -0.05716 -0.25154 D11 -2.00251 -0.00750 0.00000 -0.20391 -0.20290 -2.20541 D12 -2.02061 -0.00637 0.00000 -0.19168 -0.19230 -2.21292 D13 2.87344 -0.00234 0.00000 -0.09098 -0.09172 2.78172 D14 1.06531 -0.00857 0.00000 -0.23802 -0.23746 0.82785 D15 0.04382 0.00086 0.00000 0.02467 0.02492 0.06874 D16 -3.13288 0.00021 0.00000 0.00784 0.00812 -3.12476 D17 3.11570 -0.00020 0.00000 -0.00770 -0.00796 3.10774 D18 -0.06100 -0.00085 0.00000 -0.02453 -0.02475 -0.08575 D19 -1.50144 0.00325 0.00000 0.13758 0.13778 -1.36366 D20 0.25305 0.00231 0.00000 0.07949 0.07816 0.33122 D21 2.15563 0.00556 0.00000 0.12802 0.12751 2.28315 D22 1.71834 0.00437 0.00000 0.17288 0.17310 1.89144 D23 -2.81035 0.00343 0.00000 0.11479 0.11349 -2.69686 D24 -0.90777 0.00669 0.00000 0.16332 0.16284 -0.74493 D25 -0.04663 -0.00070 0.00000 -0.01973 -0.01991 -0.06654 D26 3.08985 -0.00082 0.00000 -0.02240 -0.02257 3.06728 D27 3.13067 -0.00004 0.00000 -0.00211 -0.00209 3.12858 D28 -0.01604 -0.00015 0.00000 -0.00479 -0.00474 -0.02078 D29 0.00071 -0.00010 0.00000 -0.00235 -0.00242 -0.00171 D30 3.13704 -0.00004 0.00000 -0.00166 -0.00160 3.13545 D31 -3.13583 0.00001 0.00000 0.00022 0.00010 -3.13573 D32 0.00050 0.00007 0.00000 0.00092 0.00092 0.00142 D33 0.04683 0.00066 0.00000 0.01865 0.01882 0.06565 D34 -3.13297 0.00031 0.00000 0.00717 0.00734 -3.12563 D35 -3.08943 0.00060 0.00000 0.01803 0.01805 -3.07139 D36 0.01395 0.00025 0.00000 0.00654 0.00658 0.02052 D37 0.21890 0.00215 0.00000 0.06786 0.06836 0.28727 D38 1.96516 0.00189 0.00000 0.04376 0.04363 2.00879 D39 -1.63659 0.00091 0.00000 0.04354 0.04311 -1.59348 D40 -1.92134 0.00132 0.00000 0.05174 0.05080 -1.87055 D41 -0.17509 0.00106 0.00000 0.02764 0.02606 -0.14903 D42 2.50635 0.00008 0.00000 0.02742 0.02554 2.53189 D43 2.33439 0.00246 0.00000 0.08557 0.08829 2.42268 D44 -2.20254 0.00219 0.00000 0.06147 0.06355 -2.13899 D45 0.47889 0.00122 0.00000 0.06124 0.06304 0.54193 D46 -0.22906 -0.00236 0.00000 -0.07338 -0.07395 -0.30301 D47 -2.01818 -0.00161 0.00000 -0.03616 -0.03660 -2.05479 D48 1.74054 0.00015 0.00000 -0.01935 -0.01959 1.72095 D49 1.90928 -0.00218 0.00000 -0.06764 -0.06722 1.84206 D50 0.12016 -0.00143 0.00000 -0.03042 -0.02988 0.09028 D51 -2.40430 0.00033 0.00000 -0.01362 -0.01286 -2.41716 D52 -2.34431 -0.00278 0.00000 -0.08513 -0.08559 -2.42990 D53 2.14975 -0.00203 0.00000 -0.04791 -0.04825 2.10150 D54 -0.37471 -0.00027 0.00000 -0.03111 -0.03123 -0.40595 Item Value Threshold Converged? Maximum Force 0.021058 0.000450 NO RMS Force 0.004198 0.000300 NO Maximum Displacement 0.260216 0.001800 NO RMS Displacement 0.077582 0.001200 NO Predicted change in Energy=-2.146142D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.880539 0.808045 0.186127 2 6 0 0.790452 -0.618561 0.186149 3 6 0 2.015818 -1.365372 -0.042144 4 6 0 3.225132 -0.760156 -0.172271 5 6 0 3.312974 0.672620 -0.167024 6 6 0 2.184562 1.414507 -0.033796 7 6 0 -0.202868 1.677385 0.256972 8 6 0 -0.385918 -1.383554 0.256853 9 1 0 1.939479 -2.453937 -0.057380 10 1 0 4.141100 -1.341008 -0.274561 11 1 0 4.291937 1.139068 -0.266715 12 1 0 2.230070 2.504496 -0.042500 13 1 0 -0.912730 1.703477 1.066831 14 1 0 -0.920896 -1.548355 1.180752 15 16 0 -2.251934 -0.162016 -0.316312 16 8 0 -3.007945 -0.194908 0.889948 17 8 0 -2.672211 -0.363633 -1.656951 18 1 0 -0.297366 2.441999 -0.503214 19 1 0 -0.471568 -2.172827 -0.487221 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.429447 0.000000 3 C 2.462663 1.453054 0.000000 4 C 2.843382 2.464991 1.358551 0.000000 5 C 2.461666 2.855695 2.419012 1.435476 0.000000 6 C 1.454867 2.474930 2.785008 2.414771 1.357004 7 C 1.390878 2.502613 3.777620 4.228125 3.681097 8 C 2.532197 1.405013 2.420344 3.689506 4.253155 9 H 3.438193 2.179030 1.091344 2.129553 3.416704 10 H 3.932165 3.458471 2.138091 1.089426 2.179920 11 H 3.457206 3.943949 3.391662 2.180377 1.088981 12 H 2.179782 3.446486 3.875795 3.415398 2.131657 13 H 2.189349 3.011360 4.384524 4.972601 4.521243 14 H 3.128429 2.186885 3.186416 4.431870 4.967382 15 S 3.317506 3.117212 4.442627 5.511512 5.629130 16 O 4.076958 3.886211 5.241849 6.348154 6.467134 17 O 4.170347 3.930908 5.058527 6.094272 6.254290 18 H 2.128957 3.320482 4.478781 4.771930 4.034635 19 H 3.341734 2.112313 2.652765 3.969940 4.745720 6 7 8 9 10 6 C 0.000000 7 C 2.419395 0.000000 8 C 3.810642 3.066408 0.000000 9 H 3.876271 4.664364 2.579134 0.000000 10 H 3.388048 5.316322 4.558300 2.476472 0.000000 11 H 2.138024 4.557116 5.340419 4.299716 2.484671 12 H 1.090974 2.587080 4.695737 4.966963 4.300441 13 H 3.299712 1.077244 3.234711 5.165562 6.050571 14 H 4.460666 3.431374 1.080255 3.245735 5.271122 15 S 4.716750 2.812601 2.302757 4.784129 6.500972 16 O 5.514132 3.431413 2.947663 5.520657 7.333381 17 O 5.420761 3.731824 3.151193 5.309960 7.020503 18 H 2.726914 1.082335 3.901334 5.401151 5.836386 19 H 4.486600 3.930669 1.088087 2.465144 4.691892 11 12 13 14 15 11 H 0.000000 12 H 2.483135 0.000000 13 H 5.402356 3.427745 0.000000 14 H 6.040780 5.277360 3.253837 0.000000 15 S 6.672145 5.222415 2.680786 2.436144 0.000000 16 O 7.510368 5.965991 2.832857 2.504428 1.423972 17 O 7.258803 5.904657 3.845479 3.538817 1.419364 18 H 4.776532 2.569843 1.840959 4.375781 3.261314 19 H 5.805880 5.419777 4.199456 1.836844 2.691147 16 17 18 19 16 O 0.000000 17 O 2.574467 0.000000 18 H 4.030065 3.852606 0.000000 19 H 3.498852 3.079656 4.618141 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 -0.947328 0.811055 -0.192585 2 6 0 -0.768895 -0.604282 -0.283702 3 6 0 -1.936627 -1.440449 -0.063267 4 6 0 -3.175789 -0.922899 0.142354 5 6 0 -3.352554 0.499043 0.228525 6 6 0 -2.277838 1.318409 0.105697 7 6 0 0.076804 1.750772 -0.243870 8 6 0 0.449442 -1.286657 -0.438881 9 1 0 -1.792353 -2.520839 -0.117819 10 1 0 -4.049704 -1.566375 0.237537 11 1 0 -4.354421 0.894952 0.387891 12 1 0 -2.390597 2.400766 0.183241 13 1 0 0.754411 1.870660 -1.072682 14 1 0 0.960410 -1.361332 -1.387715 15 16 0 2.255221 0.015638 0.149235 16 8 0 2.968419 0.103404 -1.080132 17 8 0 2.734637 -0.238312 1.460824 18 1 0 0.150630 2.473105 0.558771 19 1 0 0.610352 -2.111836 0.251858 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2640355 0.5521178 0.4987874 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.1256572131 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rwz15\Desktop\Zcomp\exercise 3\cheal pm6 opt+freq ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999970 -0.007041 0.001969 0.002454 Ang= -0.88 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.516962886451E-01 A.U. after 18 cycles NFock= 17 Conv=0.74D-08 -V/T= 1.0015 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 -0.009420660 0.016284492 0.005967298 2 6 -0.007220871 -0.013307912 0.006575717 3 6 0.000888358 -0.002019469 -0.008609370 4 6 0.000946814 -0.002559249 -0.000138777 5 6 0.001318362 0.002315607 -0.000361536 6 6 0.001447331 0.002005394 -0.008276418 7 6 -0.004703841 -0.016564985 -0.003983488 8 6 -0.002799343 0.008558806 -0.003954751 9 1 -0.000274516 -0.000080809 0.000087620 10 1 0.000330238 0.000315557 0.000214197 11 1 0.000317095 -0.000352624 0.000135642 12 1 -0.000281460 0.000114922 0.000254456 13 1 -0.003904893 -0.006022306 -0.004931674 14 1 -0.002982152 0.005243738 0.000121311 15 16 0.022853369 0.005594000 0.002035586 16 8 -0.002209025 0.000712636 -0.000462257 17 8 0.000484227 -0.000952991 -0.000291509 18 1 0.003503813 0.008356694 0.008931242 19 1 0.001707153 -0.007641500 0.006686710 ------------------------------------------------------------------- Cartesian Forces: Max 0.022853369 RMS 0.006191212 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014483192 RMS 0.003197234 Search for a saddle point. Step number 6 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.06563 -0.00254 0.00430 0.00981 0.01075 Eigenvalues --- 0.01140 0.01221 0.01290 0.01764 0.02215 Eigenvalues --- 0.02249 0.02651 0.02733 0.02833 0.02955 Eigenvalues --- 0.03408 0.03553 0.03681 0.04466 0.04518 Eigenvalues --- 0.04843 0.05217 0.05485 0.06378 0.08712 Eigenvalues --- 0.10737 0.10906 0.11228 0.11272 0.12655 Eigenvalues --- 0.15040 0.15335 0.16358 0.23243 0.25672 Eigenvalues --- 0.25768 0.26200 0.26492 0.27024 0.27153 Eigenvalues --- 0.27773 0.28123 0.38744 0.39407 0.47039 Eigenvalues --- 0.49877 0.51279 0.52376 0.53361 0.54240 Eigenvalues --- 0.68301 Eigenvectors required to have negative eigenvalues: R14 R17 D12 D9 D22 1 0.61099 0.54400 -0.23486 -0.21629 0.18565 D19 A31 A22 A28 D45 1 0.16636 -0.15856 -0.15238 -0.11851 0.09263 RFO step: Lambda0=4.030557777D-04 Lambda=-2.72825060D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.477 Iteration 1 RMS(Cart)= 0.06898970 RMS(Int)= 0.00593749 Iteration 2 RMS(Cart)= 0.00788931 RMS(Int)= 0.00068105 Iteration 3 RMS(Cart)= 0.00001747 RMS(Int)= 0.00068094 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00068094 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70126 0.01099 0.00000 0.03262 0.03232 2.73358 R2 2.74930 0.00374 0.00000 0.01021 0.01014 2.75943 R3 2.62838 -0.00858 0.00000 -0.02514 -0.02527 2.60311 R4 2.74587 0.00340 0.00000 0.00730 0.00727 2.75315 R5 2.65509 -0.00592 0.00000 -0.02943 -0.02952 2.62557 R6 2.56729 0.00196 0.00000 0.00067 0.00077 2.56806 R7 2.06234 0.00010 0.00000 -0.00012 -0.00012 2.06223 R8 2.71266 0.00373 0.00000 0.00857 0.00868 2.72133 R9 2.05872 0.00009 0.00000 -0.00009 -0.00009 2.05862 R10 2.56437 0.00218 0.00000 0.00107 0.00108 2.56544 R11 2.05788 0.00012 0.00000 0.00001 0.00001 2.05789 R12 2.06164 0.00010 0.00000 -0.00004 -0.00004 2.06160 R13 2.03570 -0.00128 0.00000 0.00205 0.00205 2.03774 R14 5.31504 -0.01448 0.00000 -0.25178 -0.25134 5.06371 R15 2.04532 -0.00068 0.00000 0.00597 0.00597 2.05129 R16 2.04139 0.00078 0.00000 0.00245 0.00245 2.04383 R17 4.35158 -0.00929 0.00000 0.03285 0.03260 4.38418 R18 2.05619 0.00084 0.00000 0.00235 0.00235 2.05854 R19 2.69092 0.00076 0.00000 0.00411 0.00411 2.69503 R20 2.68221 0.00027 0.00000 0.00119 0.00119 2.68340 A1 2.06294 -0.00117 0.00000 -0.00826 -0.00799 2.05495 A2 2.18303 0.00061 0.00000 0.00073 -0.00011 2.18292 A3 2.03234 0.00047 0.00000 0.00560 0.00590 2.03824 A4 2.04855 -0.00046 0.00000 -0.00016 -0.00022 2.04834 A5 2.20950 -0.00079 0.00000 -0.01691 -0.01780 2.19171 A6 2.01988 0.00116 0.00000 0.01581 0.01669 2.03656 A7 2.13738 -0.00031 0.00000 0.00013 -0.00002 2.13736 A8 2.04413 -0.00015 0.00000 -0.00274 -0.00267 2.04146 A9 2.10050 0.00044 0.00000 0.00238 0.00243 2.10293 A10 2.09298 0.00101 0.00000 0.00194 0.00199 2.09496 A11 2.11752 -0.00006 0.00000 0.00198 0.00196 2.11948 A12 2.07266 -0.00095 0.00000 -0.00391 -0.00394 2.06872 A13 2.08881 0.00105 0.00000 0.00298 0.00294 2.09174 A14 2.07397 -0.00098 0.00000 -0.00441 -0.00438 2.06958 A15 2.12040 -0.00007 0.00000 0.00144 0.00146 2.12186 A16 2.13208 -0.00016 0.00000 0.00279 0.00263 2.13471 A17 2.04325 -0.00027 0.00000 -0.00315 -0.00308 2.04016 A18 2.10685 0.00043 0.00000 0.00039 0.00049 2.10734 A19 2.17332 0.00093 0.00000 0.02200 0.02173 2.19504 A20 1.71968 -0.00173 0.00000 0.01064 0.00903 1.72872 A21 2.06438 -0.00032 0.00000 -0.01094 -0.01272 2.05165 A22 1.25455 -0.00223 0.00000 -0.03499 -0.03323 1.22132 A23 2.04135 -0.00071 0.00000 -0.01610 -0.01540 2.02595 A24 1.82889 0.00519 0.00000 0.08012 0.07994 1.90883 A25 2.14212 0.00054 0.00000 0.01616 0.01506 2.15718 A26 1.95748 -0.00404 0.00000 -0.06549 -0.06561 1.89187 A27 2.01135 0.00048 0.00000 0.01663 0.01709 2.02844 A28 1.46309 0.00062 0.00000 -0.01245 -0.01337 1.44972 A29 2.02107 -0.00119 0.00000 -0.01669 -0.01667 2.00440 A30 1.72217 0.00383 0.00000 0.04512 0.04703 1.76919 A31 1.27221 0.00438 0.00000 0.03292 0.03148 1.30369 A32 1.80208 -0.00216 0.00000 -0.03793 -0.03801 1.76408 A33 2.09571 0.00124 0.00000 0.03067 0.03069 2.12640 A34 1.77943 -0.00134 0.00000 -0.01611 -0.01585 1.76358 A35 1.98198 -0.00022 0.00000 0.01320 0.01298 1.99496 A36 2.26482 -0.00004 0.00000 -0.00593 -0.00595 2.25887 D1 -0.00551 -0.00043 0.00000 -0.00965 -0.01027 -0.01578 D2 -3.03194 0.00044 0.00000 0.00305 0.00211 -3.02983 D3 3.02602 -0.00149 0.00000 -0.03103 -0.03220 2.99382 D4 -0.00042 -0.00063 0.00000 -0.01833 -0.01982 -0.02023 D5 -0.06089 -0.00004 0.00000 0.00211 0.00244 -0.05845 D6 3.12867 -0.00001 0.00000 0.00150 0.00151 3.13018 D7 -3.10191 0.00091 0.00000 0.02186 0.02282 -3.07909 D8 0.08765 0.00094 0.00000 0.02125 0.02189 0.10955 D9 1.03701 -0.00579 0.00000 -0.09002 -0.09032 0.94669 D10 -0.25154 -0.00188 0.00000 -0.05373 -0.05464 -0.30618 D11 -2.20541 -0.00687 0.00000 -0.15230 -0.15164 -2.35705 D12 -2.21292 -0.00693 0.00000 -0.11185 -0.11284 -2.32576 D13 2.78172 -0.00302 0.00000 -0.07556 -0.07717 2.70455 D14 0.82785 -0.00802 0.00000 -0.17413 -0.17417 0.65368 D15 0.06874 0.00066 0.00000 0.01164 0.01218 0.08092 D16 -3.12476 0.00031 0.00000 0.00659 0.00682 -3.11794 D17 3.10774 -0.00023 0.00000 -0.00174 -0.00128 3.10646 D18 -0.08575 -0.00057 0.00000 -0.00679 -0.00664 -0.09239 D19 -1.36366 0.00453 0.00000 0.12453 0.12434 -1.23932 D20 0.33122 0.00278 0.00000 0.07070 0.06844 0.39966 D21 2.28315 0.00524 0.00000 0.09454 0.09375 2.37689 D22 1.89144 0.00547 0.00000 0.13793 0.13760 2.02905 D23 -2.69686 0.00372 0.00000 0.08409 0.08170 -2.61516 D24 -0.74493 0.00618 0.00000 0.10794 0.10701 -0.63792 D25 -0.06654 -0.00046 0.00000 -0.00571 -0.00581 -0.07235 D26 3.06728 -0.00044 0.00000 -0.00460 -0.00481 3.06248 D27 3.12858 -0.00009 0.00000 -0.00035 -0.00011 3.12847 D28 -0.02078 -0.00007 0.00000 0.00076 0.00089 -0.01989 D29 -0.00171 -0.00010 0.00000 -0.00255 -0.00282 -0.00452 D30 3.13545 0.00006 0.00000 0.00106 0.00102 3.13647 D31 -3.13573 -0.00012 0.00000 -0.00366 -0.00381 -3.13955 D32 0.00142 0.00004 0.00000 -0.00005 0.00002 0.00145 D33 0.06565 0.00039 0.00000 0.00453 0.00464 0.07029 D34 -3.12563 0.00034 0.00000 0.00507 0.00551 -3.12012 D35 -3.07139 0.00022 0.00000 0.00084 0.00070 -3.07069 D36 0.02052 0.00018 0.00000 0.00138 0.00157 0.02209 D37 0.28727 0.00286 0.00000 0.06500 0.06579 0.35306 D38 2.00879 0.00287 0.00000 0.06462 0.06447 2.07325 D39 -1.59348 0.00105 0.00000 0.03708 0.03696 -1.55653 D40 -1.87055 0.00129 0.00000 0.04364 0.04399 -1.82655 D41 -0.14903 0.00130 0.00000 0.04326 0.04267 -0.10636 D42 2.53189 -0.00052 0.00000 0.01573 0.01516 2.54705 D43 2.42268 0.00360 0.00000 0.08503 0.08647 2.50915 D44 -2.13899 0.00361 0.00000 0.08465 0.08514 -2.05384 D45 0.54193 0.00180 0.00000 0.05711 0.05763 0.59956 D46 -0.30301 -0.00281 0.00000 -0.06935 -0.07024 -0.37325 D47 -2.05479 -0.00159 0.00000 -0.03886 -0.03930 -2.09409 D48 1.72095 0.00004 0.00000 -0.02634 -0.02679 1.69416 D49 1.84206 -0.00251 0.00000 -0.06575 -0.06575 1.77631 D50 0.09028 -0.00129 0.00000 -0.03526 -0.03481 0.05547 D51 -2.41716 0.00034 0.00000 -0.02274 -0.02230 -2.43947 D52 -2.42990 -0.00383 0.00000 -0.08627 -0.08673 -2.51663 D53 2.10150 -0.00260 0.00000 -0.05578 -0.05579 2.04571 D54 -0.40595 -0.00097 0.00000 -0.04326 -0.04328 -0.44923 Item Value Threshold Converged? Maximum Force 0.014483 0.000450 NO RMS Force 0.003197 0.000300 NO Maximum Displacement 0.261018 0.001800 NO RMS Displacement 0.072416 0.001200 NO Predicted change in Energy=-1.474262D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.853256 0.789938 0.219088 2 6 0 0.786641 -0.655069 0.223272 3 6 0 2.018618 -1.382958 -0.050550 4 6 0 3.214529 -0.758052 -0.211967 5 6 0 3.283120 0.680353 -0.203042 6 6 0 2.150080 1.409810 -0.038356 7 6 0 -0.233952 1.632638 0.292268 8 6 0 -0.375141 -1.410397 0.324054 9 1 0 1.956274 -2.472315 -0.068301 10 1 0 4.137138 -1.322124 -0.343708 11 1 0 4.254355 1.156355 -0.329596 12 1 0 2.182354 2.500230 -0.049211 13 1 0 -0.995918 1.613608 1.055049 14 1 0 -0.960086 -1.490648 1.230227 15 16 0 -2.160130 -0.105353 -0.378158 16 8 0 -2.965874 -0.088580 0.798446 17 8 0 -2.541864 -0.315736 -1.729603 18 1 0 -0.260044 2.478713 -0.387275 19 1 0 -0.454726 -2.263143 -0.349096 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.446548 0.000000 3 C 2.480373 1.456903 0.000000 4 C 2.856167 2.468740 1.358958 0.000000 5 C 2.468692 2.863129 2.424763 1.440067 0.000000 6 C 1.460230 2.488201 2.795887 2.421326 1.357574 7 C 1.377505 2.505988 3.779605 4.226307 3.677224 8 C 2.522191 1.389393 2.423048 3.687628 4.246403 9 H 3.455652 2.180696 1.091283 2.131324 3.423155 10 H 3.944798 3.462984 2.139573 1.089377 2.181525 11 H 3.464504 3.951197 3.394775 2.181749 1.088986 12 H 2.182564 3.460950 3.886639 3.421736 2.132440 13 H 2.190139 3.002710 4.391945 4.995795 4.556745 14 H 3.084102 2.182477 3.244174 4.477056 4.977178 15 S 3.199803 3.057345 4.381955 5.416695 5.502451 16 O 3.961465 3.838372 5.219326 6.298135 6.375277 17 O 4.067770 3.873991 4.975557 5.969499 6.103525 18 H 2.111651 3.359897 4.496463 4.751845 3.977694 19 H 3.369711 2.110568 2.642212 3.968316 4.759936 6 7 8 9 10 6 C 0.000000 7 C 2.417141 0.000000 8 C 3.802847 3.046475 0.000000 9 H 3.887075 4.666662 2.591738 0.000000 10 H 3.391918 5.314275 4.562276 2.480918 0.000000 11 H 2.139400 4.556145 5.333639 4.303103 2.481290 12 H 1.090952 2.589953 4.687548 4.977718 4.303290 13 H 3.336821 1.078328 3.172432 5.164506 6.076456 14 H 4.437915 3.340951 1.081550 3.339911 5.337356 15 S 4.581385 2.679598 2.320006 4.758497 6.413837 16 O 5.396146 3.268365 2.946888 5.537236 7.299242 17 O 5.277515 3.634637 3.179698 5.257756 6.895113 18 H 2.659510 1.085496 3.955301 5.433827 5.812355 19 H 4.513552 3.954390 1.089330 2.436292 4.687298 11 12 13 14 15 11 H 0.000000 12 H 2.485519 0.000000 13 H 5.449008 3.479497 0.000000 14 H 6.052278 5.238225 3.109401 0.000000 15 S 6.537574 5.074882 2.522756 2.438452 0.000000 16 O 7.413100 5.824492 2.616107 2.485038 1.426149 17 O 7.093353 5.750793 3.723789 3.555704 1.419995 18 H 4.704440 2.465777 1.835815 4.343063 3.207461 19 H 5.819690 5.452875 4.158571 1.829317 2.750509 16 17 18 19 16 O 0.000000 17 O 2.573405 0.000000 18 H 3.913878 3.849349 0.000000 19 H 3.514462 3.170857 4.746004 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 -0.885141 0.801520 -0.240873 2 6 0 -0.755554 -0.635874 -0.338896 3 6 0 -1.942082 -1.435426 -0.064242 4 6 0 -3.156494 -0.877619 0.182376 5 6 0 -3.288307 0.553905 0.266986 6 6 0 -2.196085 1.343746 0.105088 7 6 0 0.160164 1.696533 -0.302594 8 6 0 0.433012 -1.329017 -0.531968 9 1 0 -1.831421 -2.519764 -0.117760 10 1 0 -4.047273 -1.490804 0.313744 11 1 0 -4.273376 0.975786 0.460758 12 1 0 -2.275592 2.428781 0.186039 13 1 0 0.889987 1.759628 -1.093901 14 1 0 0.982877 -1.326354 -1.463307 15 16 0 2.186701 0.011683 0.181842 16 8 0 2.941516 0.137896 -1.021581 17 8 0 2.632924 -0.263341 1.501551 18 1 0 0.177310 2.499613 0.427522 19 1 0 0.577667 -2.216864 0.082396 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2322123 0.5715549 0.5160593 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.5045239783 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rwz15\Desktop\Zcomp\exercise 3\cheal pm6 opt+freq ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999981 -0.000364 0.002733 0.005601 Ang= -0.72 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.380967798116E-01 A.U. after 18 cycles NFock= 17 Conv=0.50D-08 -V/T= 1.0011 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003042340 0.004006606 0.004273255 2 6 -0.001463746 -0.002328741 0.004193810 3 6 0.003062780 0.000529743 -0.007529138 4 6 -0.002209296 -0.002724500 0.000338788 5 6 -0.002067771 0.002834742 -0.000075548 6 6 0.003494299 -0.001011299 -0.007037559 7 6 -0.005899695 -0.009745393 -0.003474865 8 6 -0.004185270 0.003744828 -0.002715571 9 1 -0.000188170 0.000077269 -0.000011262 10 1 0.000112999 0.000281926 0.000060976 11 1 0.000125666 -0.000281342 0.000054131 12 1 -0.000079956 -0.000042921 0.000363649 13 1 -0.001986669 -0.004072506 -0.003396243 14 1 -0.003265078 0.005348885 -0.000725628 15 16 0.017355178 0.002437528 0.001206443 16 8 -0.001993932 0.000989165 -0.001315104 17 8 0.000815756 -0.000397022 0.000076578 18 1 0.000449453 0.006286710 0.008712352 19 1 0.000965794 -0.005933678 0.007000937 ------------------------------------------------------------------- Cartesian Forces: Max 0.017355178 RMS 0.004172745 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010499634 RMS 0.002364118 Search for a saddle point. Step number 7 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.06540 0.00166 0.00460 0.00965 0.01116 Eigenvalues --- 0.01139 0.01250 0.01380 0.01765 0.02245 Eigenvalues --- 0.02253 0.02650 0.02745 0.02893 0.02961 Eigenvalues --- 0.03425 0.03550 0.03690 0.04503 0.04547 Eigenvalues --- 0.04868 0.05217 0.05505 0.06386 0.08766 Eigenvalues --- 0.10682 0.10906 0.11203 0.11267 0.12413 Eigenvalues --- 0.15034 0.15340 0.16308 0.23318 0.25674 Eigenvalues --- 0.25767 0.26196 0.26492 0.27058 0.27143 Eigenvalues --- 0.27777 0.28123 0.38858 0.39232 0.47037 Eigenvalues --- 0.49877 0.51286 0.52311 0.53389 0.54232 Eigenvalues --- 0.68414 Eigenvectors required to have negative eigenvalues: R14 R17 D12 D9 D22 1 0.62489 0.53736 -0.23070 -0.21426 0.18259 A31 D19 A22 A28 D45 1 -0.16544 0.16539 -0.14582 -0.11410 0.09368 RFO step: Lambda0=2.733589599D-04 Lambda=-2.01003768D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.828 Iteration 1 RMS(Cart)= 0.10183061 RMS(Int)= 0.00607471 Iteration 2 RMS(Cart)= 0.00730523 RMS(Int)= 0.00107641 Iteration 3 RMS(Cart)= 0.00002648 RMS(Int)= 0.00107616 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00107616 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.73358 0.00264 0.00000 0.01129 0.01008 2.74366 R2 2.75943 0.00241 0.00000 0.02882 0.02858 2.78802 R3 2.60311 -0.00159 0.00000 -0.02130 -0.02171 2.58140 R4 2.75315 0.00209 0.00000 0.02536 0.02518 2.77833 R5 2.62557 -0.00053 0.00000 -0.01985 -0.02029 2.60528 R6 2.56806 -0.00225 0.00000 -0.02218 -0.02190 2.54616 R7 2.06223 -0.00007 0.00000 -0.00009 -0.00009 2.06213 R8 2.72133 0.00166 0.00000 0.02517 0.02561 2.74695 R9 2.05862 -0.00006 0.00000 0.00011 0.00011 2.05873 R10 2.56544 -0.00210 0.00000 -0.02209 -0.02193 2.54352 R11 2.05789 -0.00002 0.00000 0.00060 0.00060 2.05849 R12 2.06160 -0.00005 0.00000 0.00015 0.00015 2.06175 R13 2.03774 -0.00093 0.00000 -0.00190 -0.00190 2.03584 R14 5.06371 -0.01050 0.00000 -0.21872 -0.21774 4.84597 R15 2.05129 -0.00056 0.00000 0.00322 0.00322 2.05451 R16 2.04383 0.00076 0.00000 0.00598 0.00598 2.04981 R17 4.38418 -0.00745 0.00000 -0.05227 -0.05237 4.33181 R18 2.05854 0.00025 0.00000 0.00333 0.00333 2.06186 R19 2.69503 0.00005 0.00000 0.00450 0.00450 2.69953 R20 2.68340 -0.00023 0.00000 0.00075 0.00075 2.68416 A1 2.05495 -0.00092 0.00000 -0.00929 -0.00863 2.04632 A2 2.18292 0.00030 0.00000 0.00100 -0.00202 2.18090 A3 2.03824 0.00054 0.00000 0.00628 0.00838 2.04663 A4 2.04834 -0.00020 0.00000 0.00143 0.00171 2.05005 A5 2.19171 -0.00026 0.00000 -0.01081 -0.01400 2.17771 A6 2.03656 0.00038 0.00000 0.00759 0.01036 2.04692 A7 2.13736 -0.00009 0.00000 -0.00108 -0.00163 2.13574 A8 2.04146 -0.00016 0.00000 -0.00836 -0.00809 2.03337 A9 2.10293 0.00024 0.00000 0.00945 0.00971 2.11263 A10 2.09496 0.00049 0.00000 0.00214 0.00227 2.09723 A11 2.11948 0.00006 0.00000 0.00909 0.00902 2.12850 A12 2.06872 -0.00055 0.00000 -0.01121 -0.01128 2.05745 A13 2.09174 0.00062 0.00000 0.00427 0.00427 2.09602 A14 2.06958 -0.00062 0.00000 -0.01224 -0.01224 2.05734 A15 2.12186 0.00000 0.00000 0.00797 0.00797 2.12983 A16 2.13471 0.00007 0.00000 0.00247 0.00187 2.13658 A17 2.04016 -0.00019 0.00000 -0.00949 -0.00920 2.03096 A18 2.10734 0.00012 0.00000 0.00711 0.00744 2.11477 A19 2.19504 0.00065 0.00000 0.02736 0.02693 2.22198 A20 1.72872 -0.00211 0.00000 -0.02969 -0.03273 1.69599 A21 2.05165 0.00041 0.00000 0.00512 0.00555 2.05720 A22 1.22132 -0.00022 0.00000 0.00418 0.00667 1.22799 A23 2.02595 -0.00118 0.00000 -0.03910 -0.03974 1.98622 A24 1.90883 0.00332 0.00000 0.07383 0.07479 1.98363 A25 2.15718 0.00084 0.00000 0.02303 0.02132 2.17850 A26 1.89187 -0.00346 0.00000 -0.07937 -0.08108 1.81079 A27 2.02844 0.00040 0.00000 0.01142 0.01315 2.04159 A28 1.44972 0.00013 0.00000 -0.01421 -0.01424 1.43548 A29 2.00440 -0.00109 0.00000 -0.02525 -0.02524 1.97917 A30 1.76919 0.00316 0.00000 0.07671 0.07963 1.84883 A31 1.30369 0.00338 0.00000 0.03840 0.03507 1.33876 A32 1.76408 -0.00203 0.00000 -0.05376 -0.05351 1.71057 A33 2.12640 0.00113 0.00000 0.04273 0.04214 2.16854 A34 1.76358 -0.00118 0.00000 -0.02209 -0.02137 1.74221 A35 1.99496 0.00033 0.00000 0.02805 0.02748 2.02244 A36 2.25887 -0.00018 0.00000 -0.01244 -0.01242 2.24645 D1 -0.01578 -0.00025 0.00000 -0.01074 -0.01138 -0.02716 D2 -3.02983 0.00052 0.00000 0.00594 0.00508 -3.02475 D3 2.99382 -0.00101 0.00000 -0.02900 -0.03025 2.96357 D4 -0.02023 -0.00025 0.00000 -0.01232 -0.01378 -0.03402 D5 -0.05845 0.00003 0.00000 0.00893 0.00915 -0.04930 D6 3.13018 0.00005 0.00000 0.00660 0.00650 3.13669 D7 -3.07909 0.00074 0.00000 0.02594 0.02721 -3.05187 D8 0.10955 0.00077 0.00000 0.02362 0.02457 0.13411 D9 0.94669 -0.00421 0.00000 -0.11358 -0.11419 0.83250 D10 -0.30618 -0.00240 0.00000 -0.09588 -0.09578 -0.40196 D11 -2.35705 -0.00521 0.00000 -0.16796 -0.16720 -2.52426 D12 -2.32576 -0.00507 0.00000 -0.13273 -0.13422 -2.45998 D13 2.70455 -0.00327 0.00000 -0.11504 -0.11581 2.58875 D14 0.65368 -0.00607 0.00000 -0.18711 -0.18723 0.46645 D15 0.08092 0.00035 0.00000 0.00731 0.00801 0.08893 D16 -3.11794 0.00028 0.00000 0.00771 0.00809 -3.10985 D17 3.10646 -0.00039 0.00000 -0.00919 -0.00896 3.09750 D18 -0.09239 -0.00046 0.00000 -0.00879 -0.00889 -0.10128 D19 -1.23932 0.00470 0.00000 0.17764 0.17775 -1.06157 D20 0.39966 0.00280 0.00000 0.11382 0.11058 0.51024 D21 2.37689 0.00464 0.00000 0.16262 0.16153 2.53842 D22 2.02905 0.00550 0.00000 0.19461 0.19475 2.22379 D23 -2.61516 0.00360 0.00000 0.13078 0.12758 -2.48758 D24 -0.63792 0.00544 0.00000 0.17959 0.17853 -0.45940 D25 -0.07235 -0.00025 0.00000 -0.00129 -0.00147 -0.07382 D26 3.06248 -0.00017 0.00000 0.00146 0.00124 3.06371 D27 3.12847 -0.00017 0.00000 -0.00112 -0.00096 3.12751 D28 -0.01989 -0.00009 0.00000 0.00163 0.00174 -0.01814 D29 -0.00452 -0.00002 0.00000 -0.00122 -0.00149 -0.00601 D30 3.13647 0.00005 0.00000 0.00095 0.00098 3.13745 D31 -3.13955 -0.00010 0.00000 -0.00396 -0.00416 3.13948 D32 0.00145 -0.00003 0.00000 -0.00179 -0.00169 -0.00025 D33 0.07029 0.00016 0.00000 -0.00243 -0.00222 0.06807 D34 -3.12012 0.00013 0.00000 -0.00046 0.00011 -3.12001 D35 -3.07069 0.00009 0.00000 -0.00467 -0.00479 -3.07547 D36 0.02209 0.00006 0.00000 -0.00270 -0.00246 0.01963 D37 0.35306 0.00322 0.00000 0.11364 0.11516 0.46822 D38 2.07325 0.00302 0.00000 0.10979 0.11002 2.18327 D39 -1.55653 0.00101 0.00000 0.06203 0.06236 -1.49416 D40 -1.82655 0.00181 0.00000 0.07483 0.07580 -1.75075 D41 -0.10636 0.00161 0.00000 0.07098 0.07066 -0.03570 D42 2.54705 -0.00040 0.00000 0.02322 0.02300 2.57005 D43 2.50915 0.00399 0.00000 0.13513 0.13573 2.64488 D44 -2.05384 0.00379 0.00000 0.13128 0.13059 -1.92325 D45 0.59956 0.00178 0.00000 0.08352 0.08293 0.68250 D46 -0.37325 -0.00311 0.00000 -0.11564 -0.11691 -0.49016 D47 -2.09409 -0.00180 0.00000 -0.07073 -0.07144 -2.16553 D48 1.69416 -0.00066 0.00000 -0.05650 -0.05716 1.63700 D49 1.77631 -0.00242 0.00000 -0.10155 -0.10136 1.67495 D50 0.05547 -0.00111 0.00000 -0.05664 -0.05589 -0.00042 D51 -2.43947 0.00003 0.00000 -0.04241 -0.04161 -2.48108 D52 -2.51663 -0.00365 0.00000 -0.13303 -0.13326 -2.64989 D53 2.04571 -0.00234 0.00000 -0.08812 -0.08778 1.95793 D54 -0.44923 -0.00120 0.00000 -0.07389 -0.07350 -0.52273 Item Value Threshold Converged? Maximum Force 0.010500 0.000450 NO RMS Force 0.002364 0.000300 NO Maximum Displacement 0.438881 0.001800 NO RMS Displacement 0.103783 0.001200 NO Predicted change in Energy=-1.475135D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.823698 0.777660 0.269882 2 6 0 0.773141 -0.673326 0.276897 3 6 0 2.007224 -1.396340 -0.063494 4 6 0 3.178244 -0.764553 -0.275549 5 6 0 3.237481 0.687799 -0.262061 6 6 0 2.120648 1.406794 -0.044418 7 6 0 -0.263539 1.599157 0.365109 8 6 0 -0.377485 -1.419326 0.419149 9 1 0 1.943756 -2.485545 -0.083390 10 1 0 4.103346 -1.310539 -0.457068 11 1 0 4.204087 1.159745 -0.433882 12 1 0 2.141232 2.497616 -0.050374 13 1 0 -1.072530 1.532190 1.073396 14 1 0 -1.032430 -1.388973 1.283285 15 16 0 -2.008861 -0.080781 -0.476130 16 8 0 -2.903909 -0.011128 0.635055 17 8 0 -2.309618 -0.302294 -1.846530 18 1 0 -0.247938 2.529977 -0.196440 19 1 0 -0.427918 -2.360861 -0.129896 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.451884 0.000000 3 C 2.497630 1.470230 0.000000 4 C 2.867020 2.469421 1.347371 0.000000 5 C 2.473336 2.866376 2.428290 1.453622 0.000000 6 C 1.475355 2.499184 2.805493 2.426248 1.345972 7 C 1.366019 2.499333 3.783261 4.224149 3.671656 8 C 2.508361 1.378656 2.433169 3.681649 4.239340 9 H 3.468118 2.187300 1.091234 2.126664 3.431583 10 H 3.955392 3.469151 2.134476 1.089432 2.186573 11 H 3.473947 3.954333 3.390717 2.186400 1.089304 12 H 2.190139 3.468956 3.896284 3.430430 2.126503 13 H 2.193314 2.984160 4.399283 5.016349 4.590494 14 H 3.027622 2.187476 3.324661 4.533171 4.993317 15 S 3.052351 2.942396 4.246163 5.235822 5.306661 16 O 3.827609 3.753329 5.150341 6.195921 6.245798 17 O 3.932324 3.761650 4.797008 5.726979 5.853302 18 H 2.106294 3.395262 4.529834 4.753831 3.942851 19 H 3.402452 2.110876 2.620044 3.946368 4.769376 6 7 8 9 10 6 C 0.000000 7 C 2.426739 0.000000 8 C 3.800332 3.021116 0.000000 9 H 3.896552 4.664557 2.603368 0.000000 10 H 3.388992 5.311496 4.566995 2.486786 0.000000 11 H 2.133878 4.559732 5.326357 4.303497 2.472445 12 H 1.091033 2.600535 4.680473 4.987182 4.303177 13 H 3.385501 1.077321 3.102028 5.155417 6.100255 14 H 4.418259 3.219187 1.084714 3.453686 5.423207 15 S 4.410453 2.564376 2.292295 4.643308 6.234720 16 O 5.264823 3.104423 2.900424 5.489878 7.209912 17 O 5.078961 3.562767 3.180284 5.095727 6.638770 18 H 2.625804 1.087202 3.999091 5.474648 5.809575 19 H 4.549475 3.994220 1.091092 2.375404 4.662893 11 12 13 14 15 11 H 0.000000 12 H 2.488443 0.000000 13 H 5.500299 3.538810 0.000000 14 H 6.071716 5.191951 2.928969 0.000000 15 S 6.335725 4.904353 2.424753 2.400068 0.000000 16 O 7.282663 5.676008 2.434733 2.412695 1.428529 17 O 6.823598 5.556595 3.663563 3.550750 1.420394 18 H 4.664166 2.393850 1.813288 4.261829 3.161509 19 H 5.826023 5.496513 4.125443 1.818538 2.796072 16 17 18 19 16 O 0.000000 17 O 2.568312 0.000000 18 H 3.768658 3.872349 0.000000 19 H 3.498132 3.274954 4.894601 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 -0.815674 0.803362 -0.307988 2 6 0 -0.717309 -0.640135 -0.428855 3 6 0 -1.907802 -1.431849 -0.086081 4 6 0 -3.086916 -0.861548 0.229916 5 6 0 -3.195032 0.584527 0.330886 6 6 0 -2.115211 1.358682 0.115683 7 6 0 0.237406 1.669372 -0.391983 8 6 0 0.448789 -1.330244 -0.683130 9 1 0 -1.807216 -2.516376 -0.152981 10 1 0 -3.982945 -1.453490 0.413217 11 1 0 -4.166835 1.006136 0.584713 12 1 0 -2.171734 2.444467 0.206391 13 1 0 1.011194 1.685760 -1.141386 14 1 0 1.057671 -1.210881 -1.572860 15 16 0 2.078070 -0.003214 0.232867 16 8 0 2.912770 0.182746 -0.911419 17 8 0 2.455176 -0.315692 1.566159 18 1 0 0.219370 2.554193 0.239502 19 1 0 0.558302 -2.307824 -0.211087 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1716893 0.6038813 0.5455380 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.7265465333 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rwz15\Desktop\Zcomp\exercise 3\cheal pm6 opt+freq ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999952 -0.006991 0.005695 0.003875 Ang= -1.12 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.243745147844E-01 A.U. after 18 cycles NFock= 17 Conv=0.46D-08 -V/T= 1.0007 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.009066009 -0.000636445 0.000143735 2 6 0.006667424 -0.000829687 0.000560918 3 6 -0.009536240 -0.000447317 -0.002000839 4 6 0.005679345 0.007000784 -0.000949783 5 6 0.005216318 -0.007673851 -0.001414233 6 6 -0.010002246 0.001300551 -0.001843424 7 6 -0.007612992 -0.002554648 -0.003793513 8 6 -0.004571833 -0.000105738 -0.001565193 9 1 -0.000225368 0.000088296 -0.000096949 10 1 0.000051203 0.000244965 -0.000217537 11 1 0.000055995 -0.000237571 -0.000119140 12 1 -0.000180185 -0.000076454 0.000284919 13 1 -0.000705456 -0.002534804 0.000628726 14 1 -0.000759193 0.003549156 0.000072580 15 16 0.010557973 0.001355370 -0.000391470 16 8 -0.003544557 0.000895090 -0.001402113 17 8 0.001240723 -0.000152360 -0.000466879 18 1 -0.000875438 0.003952387 0.006545685 19 1 -0.000521481 -0.003137723 0.006024507 ------------------------------------------------------------------- Cartesian Forces: Max 0.010557973 RMS 0.003879643 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006527441 RMS 0.002046118 Search for a saddle point. Step number 8 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06477 0.00037 0.00448 0.00911 0.01130 Eigenvalues --- 0.01139 0.01254 0.01578 0.01763 0.02241 Eigenvalues --- 0.02319 0.02650 0.02742 0.02885 0.02969 Eigenvalues --- 0.03420 0.03546 0.03656 0.04518 0.04528 Eigenvalues --- 0.04917 0.05204 0.05508 0.06417 0.08842 Eigenvalues --- 0.10611 0.10906 0.11126 0.11269 0.12051 Eigenvalues --- 0.15027 0.15331 0.16253 0.23596 0.25673 Eigenvalues --- 0.25767 0.26190 0.26507 0.27053 0.27122 Eigenvalues --- 0.27780 0.28123 0.38602 0.39218 0.46935 Eigenvalues --- 0.49877 0.51287 0.52216 0.53386 0.54228 Eigenvalues --- 0.68363 Eigenvectors required to have negative eigenvalues: R14 R17 D12 D9 A31 1 0.64023 0.53829 -0.22378 -0.21067 -0.17530 D22 D19 A22 A28 D45 1 0.17161 0.15751 -0.14069 -0.10580 0.09204 RFO step: Lambda0=2.612349129D-04 Lambda=-1.50812310D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.936 Iteration 1 RMS(Cart)= 0.13465157 RMS(Int)= 0.00800462 Iteration 2 RMS(Cart)= 0.01047180 RMS(Int)= 0.00221805 Iteration 3 RMS(Cart)= 0.00004374 RMS(Int)= 0.00221786 Iteration 4 RMS(Cart)= 0.00000010 RMS(Int)= 0.00221786 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74366 -0.00017 0.00000 0.02469 0.02313 2.76679 R2 2.78802 -0.00434 0.00000 -0.02537 -0.02588 2.76214 R3 2.58140 0.00512 0.00000 0.01592 0.01467 2.59607 R4 2.77833 -0.00388 0.00000 -0.02472 -0.02492 2.75342 R5 2.60528 0.00302 0.00000 -0.00239 -0.00191 2.60337 R6 2.54616 0.00618 0.00000 0.03401 0.03459 2.58075 R7 2.06213 -0.00007 0.00000 -0.00096 -0.00096 2.06117 R8 2.74695 -0.00468 0.00000 -0.02247 -0.02172 2.72523 R9 2.05873 -0.00004 0.00000 -0.00089 -0.00089 2.05784 R10 2.54352 0.00653 0.00000 0.03530 0.03547 2.57899 R11 2.05849 -0.00003 0.00000 -0.00070 -0.00070 2.05779 R12 2.06175 -0.00008 0.00000 -0.00100 -0.00100 2.06076 R13 2.03584 0.00110 0.00000 0.00678 0.00678 2.04262 R14 4.84597 -0.00546 0.00000 -0.20204 -0.20016 4.64581 R15 2.05451 -0.00001 0.00000 0.00391 0.00391 2.05843 R16 2.04981 0.00062 0.00000 0.00153 0.00153 2.05134 R17 4.33181 -0.00267 0.00000 0.07429 0.07328 4.40509 R18 2.06186 -0.00030 0.00000 -0.00360 -0.00360 2.05826 R19 2.69953 0.00117 0.00000 0.00792 0.00792 2.70744 R20 2.68416 0.00021 0.00000 0.00262 0.00262 2.68677 A1 2.04632 0.00067 0.00000 0.00093 0.00258 2.04890 A2 2.18090 -0.00025 0.00000 -0.01251 -0.01842 2.16249 A3 2.04663 -0.00050 0.00000 0.01078 0.01475 2.06138 A4 2.05005 0.00054 0.00000 0.00401 0.00383 2.05388 A5 2.17771 -0.00032 0.00000 -0.02473 -0.02904 2.14867 A6 2.04692 -0.00030 0.00000 0.01955 0.02391 2.07083 A7 2.13574 0.00002 0.00000 -0.00260 -0.00336 2.13238 A8 2.03337 -0.00022 0.00000 0.01086 0.01120 2.04457 A9 2.11263 0.00021 0.00000 -0.00758 -0.00727 2.10537 A10 2.09723 -0.00063 0.00000 -0.00024 0.00010 2.09732 A11 2.12850 0.00058 0.00000 -0.00795 -0.00813 2.12038 A12 2.05745 0.00005 0.00000 0.00821 0.00804 2.06548 A13 2.09602 -0.00057 0.00000 0.00106 0.00097 2.09698 A14 2.05734 0.00003 0.00000 0.00787 0.00791 2.06525 A15 2.12983 0.00054 0.00000 -0.00893 -0.00889 2.12093 A16 2.13658 -0.00003 0.00000 -0.00177 -0.00301 2.13357 A17 2.03096 -0.00023 0.00000 0.01155 0.01213 2.04309 A18 2.11477 0.00027 0.00000 -0.00935 -0.00871 2.10606 A19 2.22198 0.00034 0.00000 0.02900 0.02791 2.24989 A20 1.69599 -0.00207 0.00000 -0.03074 -0.03841 1.65758 A21 2.05720 0.00032 0.00000 -0.00004 0.00208 2.05929 A22 1.22799 0.00173 0.00000 0.08624 0.08953 1.31752 A23 1.98622 -0.00090 0.00000 -0.04469 -0.04809 1.93812 A24 1.98363 0.00185 0.00000 0.03213 0.03465 2.01828 A25 2.17850 0.00039 0.00000 0.01805 0.01877 2.19727 A26 1.81079 -0.00260 0.00000 -0.10158 -0.10597 1.70482 A27 2.04159 0.00032 0.00000 0.02300 0.02343 2.06502 A28 1.43548 0.00140 0.00000 0.03423 0.03299 1.46847 A29 1.97917 -0.00084 0.00000 -0.02598 -0.02712 1.95205 A30 1.84883 0.00172 0.00000 0.03967 0.04612 1.89495 A31 1.33876 0.00236 0.00000 0.01331 0.00520 1.34397 A32 1.71057 -0.00121 0.00000 -0.02405 -0.02414 1.68643 A33 2.16854 0.00080 0.00000 0.02575 0.02795 2.19649 A34 1.74221 -0.00023 0.00000 0.01117 0.01197 1.75418 A35 2.02244 0.00031 0.00000 0.02724 0.02945 2.05188 A36 2.24645 -0.00076 0.00000 -0.03171 -0.03304 2.21341 D1 -0.02716 -0.00014 0.00000 -0.00861 -0.01016 -0.03732 D2 -3.02475 0.00058 0.00000 -0.00054 -0.00194 -3.02668 D3 2.96357 -0.00078 0.00000 -0.01406 -0.01718 2.94639 D4 -0.03402 -0.00006 0.00000 -0.00600 -0.00896 -0.04297 D5 -0.04930 0.00012 0.00000 0.01933 0.01982 -0.02948 D6 3.13669 -0.00004 0.00000 0.00858 0.00826 -3.13824 D7 -3.05187 0.00070 0.00000 0.02635 0.02930 -3.02258 D8 0.13411 0.00054 0.00000 0.01560 0.01774 0.15185 D9 0.83250 -0.00189 0.00000 -0.07068 -0.07151 0.76098 D10 -0.40196 -0.00246 0.00000 -0.15238 -0.15207 -0.55402 D11 -2.52426 -0.00344 0.00000 -0.17030 -0.16874 -2.69300 D12 -2.45998 -0.00245 0.00000 -0.07690 -0.07956 -2.53954 D13 2.58875 -0.00302 0.00000 -0.15861 -0.16011 2.42864 D14 0.46645 -0.00399 0.00000 -0.17652 -0.17679 0.28966 D15 0.08893 0.00007 0.00000 -0.00678 -0.00528 0.08365 D16 -3.10985 0.00033 0.00000 0.00641 0.00725 -3.10260 D17 3.09750 -0.00060 0.00000 -0.01787 -0.01750 3.08000 D18 -0.10128 -0.00034 0.00000 -0.00468 -0.00497 -0.10625 D19 -1.06157 0.00248 0.00000 0.16886 0.16815 -0.89343 D20 0.51024 0.00251 0.00000 0.14514 0.13746 0.64771 D21 2.53842 0.00301 0.00000 0.13643 0.13315 2.67157 D22 2.22379 0.00313 0.00000 0.17807 0.17800 2.40179 D23 -2.48758 0.00316 0.00000 0.15435 0.14732 -2.34026 D24 -0.45940 0.00367 0.00000 0.14564 0.14300 -0.31639 D25 -0.07382 0.00006 0.00000 0.01242 0.01191 -0.06190 D26 3.06371 0.00020 0.00000 0.01838 0.01778 3.08149 D27 3.12751 -0.00020 0.00000 -0.00196 -0.00164 3.12587 D28 -0.01814 -0.00006 0.00000 0.00400 0.00423 -0.01392 D29 -0.00601 -0.00002 0.00000 -0.00161 -0.00222 -0.00824 D30 3.13745 0.00006 0.00000 0.00195 0.00209 3.13954 D31 3.13948 -0.00016 0.00000 -0.00730 -0.00787 3.13161 D32 -0.00025 -0.00008 0.00000 -0.00373 -0.00356 -0.00380 D33 0.06807 -0.00009 0.00000 -0.01461 -0.01407 0.05400 D34 -3.12001 0.00007 0.00000 -0.00282 -0.00158 -3.12159 D35 -3.07547 -0.00018 0.00000 -0.01831 -0.01850 -3.09398 D36 0.01963 -0.00002 0.00000 -0.00652 -0.00601 0.01362 D37 0.46822 0.00316 0.00000 0.16731 0.16738 0.63560 D38 2.18327 0.00344 0.00000 0.18553 0.18544 2.36872 D39 -1.49416 0.00126 0.00000 0.12518 0.12647 -1.36769 D40 -1.75075 0.00227 0.00000 0.13520 0.13566 -1.61509 D41 -0.03570 0.00254 0.00000 0.15343 0.15372 0.11802 D42 2.57005 0.00036 0.00000 0.09308 0.09475 2.66480 D43 2.64488 0.00310 0.00000 0.16287 0.16107 2.80595 D44 -1.92325 0.00338 0.00000 0.18110 0.17913 -1.74412 D45 0.68250 0.00120 0.00000 0.12075 0.12016 0.80266 D46 -0.49016 -0.00327 0.00000 -0.16594 -0.16714 -0.65730 D47 -2.16553 -0.00242 0.00000 -0.14050 -0.14027 -2.30579 D48 1.63700 -0.00137 0.00000 -0.13103 -0.13208 1.50492 D49 1.67495 -0.00258 0.00000 -0.14051 -0.14166 1.53328 D50 -0.00042 -0.00173 0.00000 -0.11507 -0.11479 -0.11521 D51 -2.48108 -0.00068 0.00000 -0.10560 -0.10661 -2.58769 D52 -2.64989 -0.00315 0.00000 -0.16010 -0.16086 -2.81075 D53 1.95793 -0.00230 0.00000 -0.13466 -0.13399 1.82394 D54 -0.52273 -0.00125 0.00000 -0.12519 -0.12580 -0.64853 Item Value Threshold Converged? Maximum Force 0.006527 0.000450 NO RMS Force 0.002046 0.000300 NO Maximum Displacement 0.642919 0.001800 NO RMS Displacement 0.137526 0.001200 NO Predicted change in Energy=-1.279674D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.809453 0.758305 0.328702 2 6 0 0.778246 -0.705363 0.347758 3 6 0 1.984463 -1.413426 -0.060488 4 6 0 3.145683 -0.759614 -0.359085 5 6 0 3.188592 0.681853 -0.350559 6 6 0 2.066290 1.399250 -0.053404 7 6 0 -0.303939 1.550381 0.471001 8 6 0 -0.373413 -1.430804 0.560639 9 1 0 1.939705 -2.503076 -0.078934 10 1 0 4.055891 -1.302456 -0.609436 11 1 0 4.130586 1.172227 -0.591301 12 1 0 2.084405 2.489565 -0.062653 13 1 0 -1.123924 1.450023 1.168081 14 1 0 -1.071119 -1.291211 1.380442 15 16 0 -1.836923 -0.041359 -0.606190 16 8 0 -2.898647 0.080055 0.348107 17 8 0 -1.969400 -0.252588 -2.005935 18 1 0 -0.279760 2.549009 0.036641 19 1 0 -0.437560 -2.433502 0.140156 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.464125 0.000000 3 C 2.499707 1.457045 0.000000 4 C 2.869686 2.471301 1.365672 0.000000 5 C 2.475388 2.867366 2.433981 1.442130 0.000000 6 C 1.461662 2.499877 2.813874 2.432945 1.364742 7 C 1.373781 2.504933 3.781986 4.233794 3.691487 8 C 2.499033 1.377644 2.438377 3.698706 4.240458 9 H 3.475664 2.182390 1.090725 2.138347 3.431803 10 H 3.958055 3.466367 2.145803 1.088960 2.180988 11 H 3.470975 3.955422 3.401942 2.180818 1.088933 12 H 2.185388 3.475924 3.904271 3.430939 2.137742 13 H 2.218327 2.989459 4.401226 5.044232 4.636178 14 H 2.973756 2.197682 3.380503 4.592382 5.003448 15 S 2.918354 2.861822 4.096749 5.040170 5.083718 16 O 3.769668 3.759843 5.122714 6.143214 6.156685 17 O 3.767553 3.646153 4.556900 5.397524 5.497121 18 H 2.116201 3.436147 4.564760 4.778833 3.957988 19 H 3.431941 2.123146 2.635718 3.986323 4.805749 6 7 8 9 10 6 C 0.000000 7 C 2.432248 0.000000 8 C 3.786609 2.983341 0.000000 9 H 3.904461 4.665498 2.628562 0.000000 10 H 3.401014 5.321104 4.583044 2.490214 0.000000 11 H 2.145272 4.575643 5.328109 4.309331 2.475877 12 H 1.090505 2.621267 4.668903 4.994764 4.308730 13 H 3.416441 1.080910 3.038324 5.154402 6.129127 14 H 4.374681 3.080632 1.085521 3.558575 5.499634 15 S 4.197141 2.458458 2.331074 4.538828 6.026246 16 O 5.152871 2.984873 2.950368 5.501325 7.154986 17 O 4.777838 3.487071 3.243866 4.905010 6.273481 18 H 2.614194 1.089272 4.015253 5.519325 5.835159 19 H 4.582217 3.999829 1.089185 2.388353 4.693853 11 12 13 14 15 11 H 0.000000 12 H 2.490322 0.000000 13 H 5.548196 3.590087 0.000000 14 H 6.083917 5.131679 2.749955 0.000000 15 S 6.089678 4.698704 2.425000 2.468865 0.000000 16 O 7.175336 5.550249 2.387218 2.507179 1.432718 17 O 6.421925 5.265841 3.699742 3.654202 1.421778 18 H 4.662724 2.366996 1.789005 4.144797 3.089983 19 H 5.865516 5.535162 4.075474 1.801259 2.870121 16 17 18 19 16 O 0.000000 17 O 2.552579 0.000000 18 H 3.612659 3.856934 0.000000 19 H 3.523941 3.421786 4.986084 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 -0.751931 0.797668 -0.407894 2 6 0 -0.702550 -0.659710 -0.539310 3 6 0 -1.870548 -1.417908 -0.110480 4 6 0 -3.018796 -0.809255 0.309199 5 6 0 -3.081330 0.627830 0.412229 6 6 0 -1.990059 1.385542 0.099944 7 6 0 0.339396 1.618143 -0.559876 8 6 0 0.442614 -1.346338 -0.878494 9 1 0 -1.810210 -2.504917 -0.177196 10 1 0 -3.903755 -1.385605 0.574718 11 1 0 -4.012365 1.081798 0.748181 12 1 0 -2.022042 2.471633 0.192592 13 1 0 1.114202 1.584829 -1.312825 14 1 0 1.084334 -1.133478 -1.727753 15 16 0 1.959402 -0.021431 0.295338 16 8 0 2.955965 0.189904 -0.712074 17 8 0 2.184261 -0.333903 1.664006 18 1 0 0.329873 2.581044 -0.050715 19 1 0 0.546951 -2.376246 -0.539779 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0798787 0.6376491 0.5811371 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.4017385443 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rwz15\Desktop\Zcomp\exercise 3\cheal pm6 opt+freq ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999919 0.001719 0.009957 0.007726 Ang= 1.46 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.138689930236E-01 A.U. after 19 cycles NFock= 18 Conv=0.32D-08 -V/T= 1.0004 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000629924 -0.005103859 0.001618840 2 6 0.000384966 0.007396622 0.001058419 3 6 0.010240230 0.005363780 -0.004866541 4 6 -0.010260082 -0.005642164 0.002404006 5 6 -0.009932348 0.006119386 0.002278818 6 6 0.009208043 -0.006442230 -0.004787161 7 6 -0.000254918 -0.002778428 -0.003880624 8 6 -0.003394394 0.001643738 -0.002832779 9 1 0.000026841 0.000367542 0.000034015 10 1 -0.000282483 0.000046024 -0.000019181 11 1 -0.000252662 -0.000039977 0.000102327 12 1 0.000062963 -0.000368886 0.000241406 13 1 0.001675715 -0.004142999 0.001588467 14 1 -0.000134518 0.004602231 -0.001417059 15 16 0.003219961 -0.000336895 0.004935335 16 8 -0.000918741 -0.000376560 -0.002326851 17 8 0.003159739 0.000122915 -0.000933192 18 1 -0.001430722 0.000904386 0.003024874 19 1 -0.000487665 -0.001334627 0.003776881 ------------------------------------------------------------------- Cartesian Forces: Max 0.010260082 RMS 0.003855819 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012187626 RMS 0.002178660 Search for a saddle point. Step number 9 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06416 0.00213 0.00456 0.00858 0.01129 Eigenvalues --- 0.01168 0.01265 0.01572 0.01765 0.02241 Eigenvalues --- 0.02318 0.02651 0.02745 0.02891 0.02971 Eigenvalues --- 0.03420 0.03575 0.03601 0.04528 0.04554 Eigenvalues --- 0.04953 0.05181 0.05498 0.06425 0.08945 Eigenvalues --- 0.10619 0.10894 0.10931 0.11284 0.11720 Eigenvalues --- 0.15024 0.15334 0.16223 0.23992 0.25671 Eigenvalues --- 0.25765 0.26183 0.26525 0.27055 0.27095 Eigenvalues --- 0.27786 0.28124 0.38053 0.39185 0.46672 Eigenvalues --- 0.49880 0.51287 0.52117 0.53382 0.54233 Eigenvalues --- 0.68599 Eigenvectors required to have negative eigenvalues: R14 R17 D12 D9 A31 1 -0.64801 -0.52947 0.22290 0.21313 0.17806 D22 D19 A22 A28 D45 1 -0.16898 -0.15817 0.13831 0.09842 -0.09045 RFO step: Lambda0=8.813302344D-05 Lambda=-1.09829507D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.13495851 RMS(Int)= 0.00759546 Iteration 2 RMS(Cart)= 0.00954295 RMS(Int)= 0.00186831 Iteration 3 RMS(Cart)= 0.00003721 RMS(Int)= 0.00186811 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.00186811 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76679 -0.00805 0.00000 -0.04179 -0.04333 2.72346 R2 2.76214 -0.00052 0.00000 0.03177 0.03151 2.79365 R3 2.59607 -0.00236 0.00000 -0.01887 -0.01864 2.57743 R4 2.75342 0.00025 0.00000 0.03477 0.03437 2.78779 R5 2.60337 0.00005 0.00000 -0.00655 -0.00767 2.59570 R6 2.58075 -0.01219 0.00000 -0.05519 -0.05491 2.52583 R7 2.06117 -0.00037 0.00000 -0.00009 -0.00009 2.06108 R8 2.72523 0.00013 0.00000 0.03810 0.03881 2.76404 R9 2.05784 -0.00025 0.00000 0.00139 0.00139 2.05922 R10 2.57899 -0.01194 0.00000 -0.05489 -0.05445 2.52454 R11 2.05779 -0.00026 0.00000 0.00164 0.00164 2.05942 R12 2.06076 -0.00037 0.00000 0.00016 0.00016 2.06092 R13 2.04262 0.00014 0.00000 0.00559 0.00559 2.04821 R14 4.64581 -0.00378 0.00000 -0.06388 -0.06411 4.58170 R15 2.05843 -0.00041 0.00000 -0.00300 -0.00300 2.05542 R16 2.05134 -0.00039 0.00000 0.00416 0.00416 2.05550 R17 4.40509 -0.00571 0.00000 -0.11956 -0.11825 4.28684 R18 2.05826 -0.00020 0.00000 0.00071 0.00071 2.05897 R19 2.70744 -0.00090 0.00000 0.00167 0.00167 2.70912 R20 2.68677 0.00061 0.00000 0.00450 0.00450 2.69127 A1 2.04890 -0.00043 0.00000 0.00293 0.00308 2.05198 A2 2.16249 -0.00038 0.00000 -0.02871 -0.03289 2.12959 A3 2.06138 0.00079 0.00000 0.02739 0.03120 2.09258 A4 2.05388 -0.00026 0.00000 0.00414 0.00514 2.05902 A5 2.14867 0.00008 0.00000 -0.01946 -0.02471 2.12397 A6 2.07083 0.00013 0.00000 0.01459 0.01863 2.08946 A7 2.13238 -0.00020 0.00000 -0.00803 -0.00905 2.12332 A8 2.04457 0.00010 0.00000 -0.01158 -0.01116 2.03341 A9 2.10537 0.00011 0.00000 0.02031 0.02077 2.12614 A10 2.09732 0.00039 0.00000 0.00468 0.00475 2.10207 A11 2.12038 -0.00029 0.00000 0.01380 0.01377 2.13414 A12 2.06548 -0.00010 0.00000 -0.01849 -0.01852 2.04696 A13 2.09698 0.00057 0.00000 0.00571 0.00594 2.10293 A14 2.06525 -0.00019 0.00000 -0.01882 -0.01893 2.04631 A15 2.12093 -0.00037 0.00000 0.01312 0.01301 2.13394 A16 2.13357 -0.00004 0.00000 -0.00746 -0.00820 2.12537 A17 2.04309 0.00002 0.00000 -0.01255 -0.01219 2.03089 A18 2.10606 0.00002 0.00000 0.02018 0.02054 2.12660 A19 2.24989 -0.00113 0.00000 -0.02237 -0.02132 2.22857 A20 1.65758 -0.00022 0.00000 -0.07202 -0.07851 1.57907 A21 2.05929 0.00041 0.00000 0.02958 0.02991 2.08919 A22 1.31752 0.00071 0.00000 0.08243 0.08256 1.40008 A23 1.93812 0.00055 0.00000 -0.01097 -0.01168 1.92644 A24 2.01828 -0.00028 0.00000 0.00193 0.00766 2.02594 A25 2.19727 -0.00027 0.00000 -0.00594 -0.00718 2.19009 A26 1.70482 -0.00040 0.00000 -0.06718 -0.07293 1.63189 A27 2.06502 0.00006 0.00000 0.01190 0.01473 2.07975 A28 1.46847 -0.00060 0.00000 0.01040 0.01114 1.47960 A29 1.95205 0.00035 0.00000 -0.00320 -0.00420 1.94785 A30 1.89495 0.00064 0.00000 0.05641 0.05987 1.95483 A31 1.34397 -0.00117 0.00000 -0.01370 -0.02071 1.32326 A32 1.68643 0.00044 0.00000 0.02413 0.02539 1.71182 A33 2.19649 -0.00018 0.00000 -0.01700 -0.01523 2.18126 A34 1.75418 -0.00044 0.00000 -0.00023 -0.00005 1.75413 A35 2.05188 0.00110 0.00000 0.03083 0.03405 2.08593 A36 2.21341 -0.00018 0.00000 -0.01938 -0.02081 2.19260 D1 -0.03732 0.00026 0.00000 0.00787 0.00832 -0.02900 D2 -3.02668 0.00062 0.00000 0.01209 0.01357 -3.01311 D3 2.94639 0.00020 0.00000 0.02262 0.02195 2.96834 D4 -0.04297 0.00056 0.00000 0.02685 0.02720 -0.01578 D5 -0.02948 -0.00003 0.00000 0.01240 0.01157 -0.01791 D6 -3.13824 0.00004 0.00000 0.00615 0.00563 -3.13261 D7 -3.02258 0.00013 0.00000 0.00361 0.00415 -3.01843 D8 0.15185 0.00020 0.00000 -0.00264 -0.00179 0.15006 D9 0.76098 -0.00082 0.00000 -0.08990 -0.08944 0.67154 D10 -0.55402 -0.00169 0.00000 -0.14056 -0.13540 -0.68943 D11 -2.69300 -0.00138 0.00000 -0.10659 -0.10336 -2.79636 D12 -2.53954 -0.00098 0.00000 -0.07715 -0.07804 -2.61758 D13 2.42864 -0.00186 0.00000 -0.12781 -0.12400 2.30463 D14 0.28966 -0.00155 0.00000 -0.09383 -0.09196 0.19770 D15 0.08365 -0.00030 0.00000 -0.02335 -0.02316 0.06050 D16 -3.10260 0.00000 0.00000 -0.00503 -0.00475 -3.10734 D17 3.08000 -0.00065 0.00000 -0.03040 -0.03216 3.04783 D18 -0.10625 -0.00035 0.00000 -0.01208 -0.01375 -0.12001 D19 -0.89343 0.00252 0.00000 0.16130 0.16107 -0.73235 D20 0.64771 0.00146 0.00000 0.12515 0.12224 0.76995 D21 2.67157 0.00200 0.00000 0.15356 0.15165 2.82322 D22 2.40179 0.00292 0.00000 0.16647 0.16761 2.56940 D23 -2.34026 0.00186 0.00000 0.13032 0.12878 -2.21148 D24 -0.31639 0.00240 0.00000 0.15872 0.15818 -0.15821 D25 -0.06190 0.00013 0.00000 0.01850 0.01799 -0.04391 D26 3.08149 0.00020 0.00000 0.02190 0.02195 3.10344 D27 3.12587 -0.00017 0.00000 0.00038 -0.00055 3.12532 D28 -0.01392 -0.00011 0.00000 0.00378 0.00340 -0.01051 D29 -0.00824 0.00008 0.00000 0.00277 0.00293 -0.00530 D30 3.13954 -0.00002 0.00000 -0.00049 -0.00008 3.13946 D31 3.13161 0.00002 0.00000 -0.00050 -0.00080 3.13081 D32 -0.00380 -0.00009 0.00000 -0.00375 -0.00381 -0.00761 D33 0.05400 -0.00009 0.00000 -0.01801 -0.01754 0.03646 D34 -3.12159 -0.00016 0.00000 -0.01216 -0.01191 -3.13350 D35 -3.09398 0.00001 0.00000 -0.01476 -0.01449 -3.10846 D36 0.01362 -0.00005 0.00000 -0.00892 -0.00886 0.00476 D37 0.63560 0.00182 0.00000 0.16187 0.16252 0.79812 D38 2.36872 0.00117 0.00000 0.15536 0.15487 2.52358 D39 -1.36769 0.00128 0.00000 0.13454 0.13569 -1.23200 D40 -1.61509 0.00300 0.00000 0.17419 0.17499 -1.44011 D41 0.11802 0.00236 0.00000 0.16768 0.16734 0.28536 D42 2.66480 0.00246 0.00000 0.14687 0.14816 2.81296 D43 2.80595 0.00205 0.00000 0.15177 0.15219 2.95814 D44 -1.74412 0.00140 0.00000 0.14526 0.14454 -1.59958 D45 0.80266 0.00151 0.00000 0.12445 0.12536 0.92802 D46 -0.65730 -0.00111 0.00000 -0.14683 -0.14602 -0.80332 D47 -2.30579 -0.00146 0.00000 -0.16967 -0.16908 -2.47488 D48 1.50492 -0.00178 0.00000 -0.17030 -0.17131 1.33361 D49 1.53328 -0.00142 0.00000 -0.14985 -0.14907 1.38421 D50 -0.11521 -0.00177 0.00000 -0.17269 -0.17213 -0.28734 D51 -2.58769 -0.00209 0.00000 -0.17332 -0.17435 -2.76204 D52 -2.81075 -0.00123 0.00000 -0.14878 -0.14722 -2.95797 D53 1.82394 -0.00158 0.00000 -0.17162 -0.17028 1.65366 D54 -0.64853 -0.00190 0.00000 -0.17225 -0.17251 -0.82104 Item Value Threshold Converged? Maximum Force 0.012188 0.000450 NO RMS Force 0.002179 0.000300 NO Maximum Displacement 0.749768 0.001800 NO RMS Displacement 0.137934 0.001200 NO Predicted change in Energy=-9.388371D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.797293 0.753670 0.373740 2 6 0 0.762164 -0.686902 0.397425 3 6 0 1.958599 -1.415948 -0.064475 4 6 0 3.073053 -0.774932 -0.430026 5 6 0 3.119692 0.686989 -0.433817 6 6 0 2.047641 1.400270 -0.077942 7 6 0 -0.318387 1.507846 0.589935 8 6 0 -0.396978 -1.376327 0.657833 9 1 0 1.894123 -2.504712 -0.067651 10 1 0 3.973896 -1.304216 -0.739503 11 1 0 4.055101 1.155520 -0.739021 12 1 0 2.055539 2.490830 -0.079869 13 1 0 -1.117722 1.320839 1.297651 14 1 0 -1.127958 -1.117183 1.420493 15 16 0 -1.650116 -0.057064 -0.696889 16 8 0 -2.859085 0.030077 0.068630 17 8 0 -1.572640 -0.226860 -2.108764 18 1 0 -0.342132 2.542923 0.256612 19 1 0 -0.463457 -2.427552 0.379177 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.441195 0.000000 3 C 2.499581 1.475235 0.000000 4 C 2.856877 2.456142 1.336613 0.000000 5 C 2.459701 2.852451 2.430410 1.462670 0.000000 6 C 1.478336 2.496941 2.817658 2.430420 1.335930 7 C 1.363915 2.453889 3.763176 4.213463 3.679982 8 C 2.458431 1.373583 2.464152 3.685950 4.220893 9 H 3.466254 2.191361 1.090676 2.124460 3.438466 10 H 3.945251 3.462499 2.128277 1.089694 2.188150 11 H 3.465982 3.940744 3.385672 2.187817 1.089799 12 H 2.192411 3.463901 3.908011 3.438481 2.124040 13 H 2.200586 2.894029 4.336951 4.993969 4.621193 14 H 2.881385 2.191888 3.438202 4.603266 4.973533 15 S 2.791657 2.722740 3.907600 4.784859 4.834655 16 O 3.739757 3.706158 5.031777 6.007242 6.035707 17 O 3.569432 3.455999 4.250023 4.970010 5.065426 18 H 2.124485 3.416295 4.590112 4.810731 3.988159 19 H 3.421944 2.128930 2.662053 3.986585 4.816667 6 7 8 9 10 6 C 0.000000 7 C 2.460838 0.000000 8 C 3.771873 2.886043 0.000000 9 H 3.908012 4.629065 2.654943 0.000000 10 H 3.385611 5.300829 4.589366 2.493598 0.000000 11 H 2.127633 4.584502 5.308715 4.303239 2.461076 12 H 1.090590 2.655263 4.638313 4.998164 4.303206 13 H 3.452259 1.083868 2.864183 5.056689 6.079924 14 H 4.320569 2.869845 1.087722 3.643184 5.543418 15 S 4.022478 2.424533 2.268498 4.352993 5.760790 16 O 5.096555 2.985080 2.896050 5.388573 7.008783 17 O 4.458500 3.444609 3.218309 4.623116 5.813745 18 H 2.669944 1.087682 3.940116 5.530335 5.866926 19 H 4.600739 3.943707 1.089561 2.400790 4.712051 11 12 13 14 15 11 H 0.000000 12 H 2.493147 0.000000 13 H 5.561786 3.651852 0.000000 14 H 6.057457 5.040188 2.441136 0.000000 15 S 5.832807 4.539202 2.481985 2.424831 0.000000 16 O 7.051587 5.498262 2.491767 2.478010 1.433603 17 O 5.954716 4.966481 3.769083 3.666888 1.424157 18 H 4.717185 2.421727 1.782917 3.920270 3.062666 19 H 5.874193 5.544957 3.914345 1.800825 2.860995 16 17 18 19 16 O 0.000000 17 O 2.542047 0.000000 18 H 3.561570 3.844587 0.000000 19 H 3.446072 3.501883 4.973467 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 -0.697998 0.809400 -0.479634 2 6 0 -0.640849 -0.622057 -0.636825 3 6 0 -1.790531 -1.416537 -0.164225 4 6 0 -2.887631 -0.836337 0.332034 5 6 0 -2.957980 0.617903 0.472174 6 6 0 -1.924825 1.384349 0.111811 7 6 0 0.387605 1.605006 -0.700408 8 6 0 0.508853 -1.258892 -1.036020 9 1 0 -1.708059 -2.499447 -0.264626 10 1 0 -3.756228 -1.411532 0.651602 11 1 0 -3.877790 1.035834 0.880762 12 1 0 -1.950538 2.469868 0.213658 13 1 0 1.139376 1.500461 -1.474153 14 1 0 1.181312 -0.915815 -1.819114 15 16 0 1.830239 -0.038611 0.346346 16 8 0 2.982129 0.144278 -0.487273 17 8 0 1.852802 -0.336241 1.738872 18 1 0 0.417149 2.606232 -0.276468 19 1 0 0.611640 -2.329121 -0.859421 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0220442 0.6816468 0.6294785 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.5048048821 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rwz15\Desktop\Zcomp\exercise 3\cheal pm6 opt+freq ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999876 -0.006769 0.014148 0.001110 Ang= -1.80 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.865722574031E-02 A.U. after 18 cycles NFock= 17 Conv=0.47D-08 -V/T= 1.0003 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.016264966 0.006309486 -0.001333841 2 6 0.014323359 -0.010557031 -0.000296046 3 6 -0.022303387 -0.004957907 0.007006732 4 6 0.015704891 0.015839481 -0.005573212 5 6 0.014922411 -0.016917582 -0.004970295 6 6 -0.022550083 0.006885473 0.006134435 7 6 -0.008090805 0.005746774 -0.003317488 8 6 -0.003807637 -0.003811563 -0.002855116 9 1 -0.000238297 -0.000032834 0.000255468 10 1 0.000228246 0.000146787 -0.000136583 11 1 0.000227141 -0.000163387 -0.000082135 12 1 -0.000337029 0.000050836 0.000043042 13 1 0.000761750 -0.003487427 0.000158220 14 1 0.001169507 0.001250118 0.001257509 15 16 -0.008038856 0.002959027 0.002241639 16 8 -0.000921999 0.000120597 -0.001348872 17 8 0.004654342 -0.000002633 -0.000196773 18 1 -0.000637372 0.000495560 0.001233122 19 1 -0.001331148 0.000126224 0.001780194 ------------------------------------------------------------------- Cartesian Forces: Max 0.022550083 RMS 0.007403136 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018895401 RMS 0.003262972 Search for a saddle point. Step number 10 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06356 -0.00029 0.00452 0.00963 0.01128 Eigenvalues --- 0.01171 0.01265 0.01606 0.01759 0.02242 Eigenvalues --- 0.02378 0.02651 0.02739 0.02888 0.02971 Eigenvalues --- 0.03411 0.03517 0.03624 0.04528 0.04532 Eigenvalues --- 0.04955 0.05152 0.05519 0.06415 0.09452 Eigenvalues --- 0.10467 0.10710 0.10908 0.11302 0.11565 Eigenvalues --- 0.15023 0.15336 0.16225 0.24997 0.25671 Eigenvalues --- 0.25762 0.26176 0.26644 0.27054 0.27068 Eigenvalues --- 0.27807 0.28125 0.37422 0.39352 0.46415 Eigenvalues --- 0.49880 0.51288 0.52024 0.53389 0.54242 Eigenvalues --- 0.68764 Eigenvectors required to have negative eigenvalues: R14 R17 D12 D9 A31 1 -0.64683 -0.53271 0.22029 0.21359 0.17857 D22 D19 A22 A28 D23 1 -0.16561 -0.15705 0.13804 0.09125 -0.08770 RFO step: Lambda0=5.555750512D-05 Lambda=-1.04966396D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.710 Iteration 1 RMS(Cart)= 0.09731296 RMS(Int)= 0.00494460 Iteration 2 RMS(Cart)= 0.00539359 RMS(Int)= 0.00099489 Iteration 3 RMS(Cart)= 0.00001063 RMS(Int)= 0.00099484 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00099484 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72346 0.00710 0.00000 0.04862 0.04844 2.77191 R2 2.79365 -0.00798 0.00000 -0.06232 -0.06252 2.73114 R3 2.57743 0.00908 0.00000 0.03360 0.03249 2.60991 R4 2.78779 -0.00785 0.00000 -0.06043 -0.06037 2.72742 R5 2.59570 0.00638 0.00000 0.01697 0.01805 2.61374 R6 2.52583 0.01887 0.00000 0.06623 0.06644 2.59227 R7 2.06108 0.00005 0.00000 -0.00236 -0.00236 2.05872 R8 2.76404 -0.00727 0.00000 -0.05067 -0.05053 2.71352 R9 2.05922 0.00016 0.00000 -0.00107 -0.00107 2.05815 R10 2.52454 0.01890 0.00000 0.06659 0.06651 2.59105 R11 2.05942 0.00015 0.00000 -0.00115 -0.00115 2.05827 R12 2.06092 0.00005 0.00000 -0.00225 -0.00225 2.05867 R13 2.04821 0.00014 0.00000 0.00553 0.00553 2.05375 R14 4.58170 -0.00078 0.00000 -0.13288 -0.13174 4.44996 R15 2.05542 0.00011 0.00000 -0.00404 -0.00404 2.05139 R16 2.05550 0.00039 0.00000 -0.00013 -0.00013 2.05536 R17 4.28684 0.00351 0.00000 0.12282 0.12172 4.40856 R18 2.05897 -0.00050 0.00000 -0.01091 -0.01091 2.04806 R19 2.70912 0.00006 0.00000 -0.00277 -0.00277 2.70635 R20 2.69127 0.00045 0.00000 0.00166 0.00166 2.69293 A1 2.05198 0.00177 0.00000 0.00769 0.00875 2.06073 A2 2.12959 -0.00169 0.00000 -0.03590 -0.03816 2.09143 A3 2.09258 -0.00022 0.00000 0.02723 0.02834 2.12092 A4 2.05902 0.00124 0.00000 0.00517 0.00458 2.06360 A5 2.12397 -0.00229 0.00000 -0.04660 -0.04700 2.07697 A6 2.08946 0.00089 0.00000 0.03886 0.03973 2.12919 A7 2.12332 -0.00034 0.00000 -0.00690 -0.00693 2.11640 A8 2.03341 -0.00016 0.00000 0.02075 0.02073 2.05414 A9 2.12614 0.00049 0.00000 -0.01356 -0.01359 2.11255 A10 2.10207 -0.00104 0.00000 0.00149 0.00160 2.10367 A11 2.13414 0.00078 0.00000 -0.01879 -0.01885 2.11530 A12 2.04696 0.00026 0.00000 0.01729 0.01724 2.06420 A13 2.10293 -0.00113 0.00000 0.00138 0.00118 2.10411 A14 2.04631 0.00031 0.00000 0.01743 0.01752 2.06384 A15 2.13394 0.00082 0.00000 -0.01882 -0.01873 2.11521 A16 2.12537 -0.00051 0.00000 -0.00783 -0.00835 2.11702 A17 2.03089 -0.00009 0.00000 0.02297 0.02320 2.05409 A18 2.12660 0.00061 0.00000 -0.01490 -0.01465 2.11195 A19 2.22857 -0.00081 0.00000 -0.04197 -0.04357 2.18500 A20 1.57907 0.00200 0.00000 0.00815 0.00580 1.58487 A21 2.08919 -0.00044 0.00000 0.01136 0.01247 2.10166 A22 1.40008 -0.00204 0.00000 0.04213 0.04553 1.44561 A23 1.92644 0.00115 0.00000 0.01944 0.01933 1.94576 A24 2.02594 -0.00009 0.00000 -0.02892 -0.02880 1.99714 A25 2.19009 0.00002 0.00000 -0.01601 -0.01637 2.17372 A26 1.63189 0.00180 0.00000 -0.03473 -0.03480 1.59709 A27 2.07975 -0.00063 0.00000 0.02203 0.02175 2.10150 A28 1.47960 -0.00113 0.00000 -0.00996 -0.01206 1.46754 A29 1.94785 0.00017 0.00000 0.00381 0.00407 1.95192 A30 1.95483 0.00035 0.00000 0.01743 0.01932 1.97415 A31 1.32326 0.00143 0.00000 -0.02620 -0.02998 1.29328 A32 1.71182 0.00025 0.00000 0.07262 0.07310 1.78492 A33 2.18126 -0.00148 0.00000 -0.07204 -0.07189 2.10937 A34 1.75413 0.00079 0.00000 0.05078 0.05191 1.80604 A35 2.08593 -0.00173 0.00000 -0.01980 -0.02255 2.06338 A36 2.19260 0.00106 0.00000 -0.00030 0.00014 2.19274 D1 -0.02900 -0.00010 0.00000 0.00800 0.00717 -0.02182 D2 -3.01311 0.00095 0.00000 0.02301 0.02147 -2.99165 D3 2.96834 -0.00124 0.00000 0.00272 0.00153 2.96986 D4 -0.01578 -0.00019 0.00000 0.01773 0.01582 0.00004 D5 -0.01791 -0.00024 0.00000 0.00527 0.00577 -0.01214 D6 -3.13261 -0.00040 0.00000 -0.00448 -0.00452 -3.13713 D7 -3.01843 0.00100 0.00000 0.01585 0.01727 -3.00116 D8 0.15006 0.00085 0.00000 0.00609 0.00698 0.15703 D9 0.67154 0.00012 0.00000 -0.02910 -0.03019 0.64135 D10 -0.68943 0.00101 0.00000 -0.09571 -0.09665 -0.78608 D11 -2.79636 -0.00006 0.00000 -0.07033 -0.07014 -2.86650 D12 -2.61758 -0.00089 0.00000 -0.03623 -0.03786 -2.65545 D13 2.30463 0.00000 0.00000 -0.10284 -0.10433 2.20031 D14 0.19770 -0.00108 0.00000 -0.07746 -0.07782 0.11988 D15 0.06050 0.00025 0.00000 -0.01873 -0.01792 0.04257 D16 -3.10734 0.00034 0.00000 -0.00694 -0.00645 -3.11379 D17 3.04783 -0.00107 0.00000 -0.04135 -0.04086 3.00697 D18 -0.12001 -0.00098 0.00000 -0.02956 -0.02938 -0.14939 D19 -0.73235 -0.00160 0.00000 0.06544 0.06456 -0.66779 D20 0.76995 -0.00171 0.00000 0.02833 0.02578 0.79573 D21 2.82322 -0.00032 0.00000 0.03423 0.03338 2.85660 D22 2.56940 -0.00056 0.00000 0.08385 0.08290 2.65230 D23 -2.21148 -0.00067 0.00000 0.04674 0.04412 -2.16736 D24 -0.15821 0.00072 0.00000 0.05264 0.05173 -0.10648 D25 -0.04391 -0.00015 0.00000 0.01496 0.01481 -0.02910 D26 3.10344 -0.00001 0.00000 0.01756 0.01725 3.12069 D27 3.12532 -0.00023 0.00000 0.00203 0.00243 3.12775 D28 -0.01051 -0.00009 0.00000 0.00463 0.00487 -0.00564 D29 -0.00530 -0.00010 0.00000 -0.00068 -0.00101 -0.00631 D30 3.13946 0.00014 0.00000 0.00286 0.00290 -3.14083 D31 3.13081 -0.00023 0.00000 -0.00327 -0.00349 3.12732 D32 -0.00761 0.00001 0.00000 0.00027 0.00041 -0.00720 D33 0.03646 0.00026 0.00000 -0.00981 -0.00959 0.02687 D34 -3.13350 0.00040 0.00000 0.00107 0.00163 -3.13187 D35 -3.10846 -0.00001 0.00000 -0.01347 -0.01355 -3.12201 D36 0.00476 0.00014 0.00000 -0.00259 -0.00233 0.00243 D37 0.79812 -0.00020 0.00000 0.08762 0.08785 0.88597 D38 2.52358 0.00072 0.00000 0.12056 0.12035 2.64393 D39 -1.23200 0.00107 0.00000 0.13360 0.13283 -1.09918 D40 -1.44011 0.00080 0.00000 0.13754 0.13761 -1.30249 D41 0.28536 0.00171 0.00000 0.17048 0.17011 0.45547 D42 2.81296 0.00207 0.00000 0.18353 0.18258 2.99554 D43 2.95814 0.00044 0.00000 0.09593 0.09604 3.05418 D44 -1.59958 0.00136 0.00000 0.12887 0.12854 -1.47105 D45 0.92802 0.00172 0.00000 0.14191 0.14101 1.06903 D46 -0.80332 -0.00073 0.00000 -0.08641 -0.08728 -0.89061 D47 -2.47488 -0.00103 0.00000 -0.14606 -0.14612 -2.62100 D48 1.33361 -0.00181 0.00000 -0.18386 -0.18398 1.14963 D49 1.38421 -0.00084 0.00000 -0.10020 -0.10049 1.28373 D50 -0.28734 -0.00115 0.00000 -0.15985 -0.15933 -0.44667 D51 -2.76204 -0.00192 0.00000 -0.19765 -0.19718 -2.95922 D52 -2.95797 -0.00108 0.00000 -0.09903 -0.09989 -3.05786 D53 1.65366 -0.00139 0.00000 -0.15868 -0.15873 1.49493 D54 -0.82104 -0.00216 0.00000 -0.19648 -0.19659 -1.01762 Item Value Threshold Converged? Maximum Force 0.018895 0.000450 NO RMS Force 0.003263 0.000300 NO Maximum Displacement 0.523181 0.001800 NO RMS Displacement 0.097940 0.001200 NO Predicted change in Energy=-7.745671D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.807292 0.745050 0.394204 2 6 0 0.788237 -0.720950 0.439740 3 6 0 1.949709 -1.434004 -0.035258 4 6 0 3.065616 -0.766309 -0.471943 5 6 0 3.092299 0.669090 -0.500502 6 6 0 2.000456 1.394704 -0.098817 7 6 0 -0.350315 1.455285 0.645136 8 6 0 -0.398295 -1.367313 0.735399 9 1 0 1.915763 -2.522825 -0.022173 10 1 0 3.948665 -1.305518 -0.812058 11 1 0 3.997235 1.160932 -0.854782 12 1 0 2.009492 2.483729 -0.125963 13 1 0 -1.106979 1.181812 1.375749 14 1 0 -1.125139 -1.018796 1.465619 15 16 0 -1.582054 0.000659 -0.737635 16 8 0 -2.889740 0.063466 -0.157092 17 8 0 -1.295785 -0.101525 -2.129877 18 1 0 -0.422375 2.503272 0.371380 19 1 0 -0.515454 -2.423489 0.522412 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.466831 0.000000 3 C 2.497565 1.443290 0.000000 4 C 2.852095 2.453503 1.371772 0.000000 5 C 2.455102 2.850433 2.438231 1.435931 0.000000 6 C 1.445255 2.497101 2.829878 2.437984 1.371127 7 C 1.381106 2.464647 3.755135 4.225154 3.712436 8 C 2.455999 1.383133 2.472141 3.717198 4.225948 9 H 3.475786 2.175186 1.089428 2.147045 3.435310 10 H 3.940574 3.449206 2.148430 1.089128 2.174743 11 H 3.450893 3.938900 3.405536 2.174566 1.089189 12 H 2.176894 3.475839 3.919239 3.434800 2.146081 13 H 2.195137 2.844022 4.263423 4.961823 4.627866 14 H 2.827255 2.191380 3.446696 4.623885 4.949886 15 S 2.746662 2.743212 3.876201 4.718015 4.727854 16 O 3.799543 3.807759 5.067299 6.021122 6.022416 17 O 3.392728 3.365972 4.086093 4.713013 4.743837 18 H 2.145680 3.444686 4.614572 4.854630 4.059228 19 H 3.435947 2.145946 2.714241 4.069281 4.860687 6 7 8 9 10 6 C 0.000000 7 C 2.466427 0.000000 8 C 3.752154 2.824448 0.000000 9 H 3.919194 4.626637 2.695179 0.000000 10 H 3.405207 5.312878 4.614597 2.497687 0.000000 11 H 2.147850 4.608426 5.314262 4.312288 2.467298 12 H 1.089401 2.687189 4.622760 5.008507 4.311556 13 H 3.446131 1.086795 2.722190 4.981515 6.044241 14 H 4.247562 2.719305 1.087652 3.704418 5.568977 15 S 3.896900 2.354820 2.332908 4.372022 5.683351 16 O 5.068491 3.004897 3.008482 5.458934 7.004775 17 O 4.150796 3.319377 3.258452 4.540831 5.539900 18 H 2.705572 1.085547 3.887739 5.557286 5.917212 19 H 4.614578 3.884227 1.083789 2.493443 4.791558 11 12 13 14 15 11 H 0.000000 12 H 2.496416 0.000000 13 H 5.570342 3.696285 0.000000 14 H 6.031102 4.962533 2.202517 0.000000 15 S 5.699862 4.408967 2.467228 2.470301 0.000000 16 O 7.008682 5.464533 2.603562 2.630265 1.432138 17 O 5.588893 4.650168 3.737916 3.714579 1.425036 18 H 4.778944 2.482280 1.795466 3.754490 2.972851 19 H 5.925293 5.556666 3.751837 1.798476 2.932890 16 17 18 19 16 O 0.000000 17 O 2.541613 0.000000 18 H 3.509961 3.715387 0.000000 19 H 3.504840 3.610411 4.929954 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 -0.666057 0.761359 -0.585542 2 6 0 -0.662261 -0.704122 -0.648355 3 6 0 -1.793986 -1.413916 -0.102027 4 6 0 -2.871538 -0.742990 0.418069 5 6 0 -2.884369 0.692145 0.464139 6 6 0 -1.816937 1.414174 -0.004105 7 6 0 0.477263 1.465785 -0.908119 8 6 0 0.495660 -1.355867 -1.032421 9 1 0 -1.769989 -2.502737 -0.129363 10 1 0 -3.733399 -1.279479 0.812500 11 1 0 -3.758599 1.186610 0.885516 12 1 0 -1.815113 2.502851 0.035539 13 1 0 1.179388 1.195103 -1.692259 14 1 0 1.173183 -1.004400 -1.807288 15 16 0 1.789539 -0.013796 0.370141 16 8 0 3.054484 0.045937 -0.298713 17 8 0 1.599270 -0.129854 1.777641 18 1 0 0.576681 2.509986 -0.628529 19 1 0 0.618550 -2.415268 -0.839636 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9954218 0.6966371 0.6514297 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.2880944588 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rwz15\Desktop\Zcomp\exercise 3\cheal pm6 opt+freq ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998886 0.045097 0.010517 0.009114 Ang= 5.41 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.539474845408E-02 A.U. after 16 cycles NFock= 15 Conv=0.83D-08 -V/T= 1.0002 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002464084 -0.007986517 0.005081717 2 6 -0.005705118 0.009814187 0.003007648 3 6 0.014215698 0.004710200 -0.005867922 4 6 -0.011398580 -0.009661075 0.004227463 5 6 -0.010620556 0.009994045 0.003745105 6 6 0.013350430 -0.005692793 -0.005835556 7 6 -0.000360668 -0.003024623 -0.006124430 8 6 0.000320177 0.003034531 -0.006055907 9 1 0.000433694 0.000088343 0.000126605 10 1 -0.000218409 -0.000220193 0.000248196 11 1 -0.000203964 0.000221628 0.000221133 12 1 0.000291091 -0.000128800 -0.000043689 13 1 0.001622370 -0.000313227 0.000540980 14 1 0.001500767 -0.000069248 0.000302873 15 16 -0.004916908 -0.000110542 0.005978496 16 8 0.001109055 -0.000103028 -0.000576357 17 8 0.003995926 0.000334273 0.000737122 18 1 -0.000443363 -0.000487162 0.000062447 19 1 -0.000507558 -0.000399999 0.000224077 ------------------------------------------------------------------- Cartesian Forces: Max 0.014215698 RMS 0.004925086 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013994028 RMS 0.002271574 Search for a saddle point. Step number 11 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06330 -0.00024 0.00453 0.00959 0.01128 Eigenvalues --- 0.01172 0.01266 0.01627 0.01750 0.02242 Eigenvalues --- 0.02430 0.02653 0.02743 0.02887 0.02972 Eigenvalues --- 0.03404 0.03474 0.03604 0.04527 0.04546 Eigenvalues --- 0.04983 0.05146 0.05497 0.06425 0.09787 Eigenvalues --- 0.10220 0.10817 0.10907 0.11332 0.11523 Eigenvalues --- 0.15007 0.15343 0.16164 0.25658 0.25759 Eigenvalues --- 0.25968 0.26170 0.26939 0.27046 0.27324 Eigenvalues --- 0.27989 0.28125 0.37075 0.39510 0.46418 Eigenvalues --- 0.49881 0.51290 0.51960 0.53387 0.54244 Eigenvalues --- 0.69262 Eigenvectors required to have negative eigenvalues: R14 R17 D12 D9 A31 1 0.65535 0.52605 -0.21774 -0.21245 -0.17340 D22 D19 A22 D23 A28 1 0.16225 0.15552 -0.14286 0.08889 -0.08613 RFO step: Lambda0=1.233479880D-04 Lambda=-5.17454631D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.638 Iteration 1 RMS(Cart)= 0.08686618 RMS(Int)= 0.00620366 Iteration 2 RMS(Cart)= 0.00612463 RMS(Int)= 0.00145629 Iteration 3 RMS(Cart)= 0.00003257 RMS(Int)= 0.00145596 Iteration 4 RMS(Cart)= 0.00000011 RMS(Int)= 0.00145596 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77191 -0.00800 0.00000 -0.04202 -0.04277 2.72914 R2 2.73114 0.00338 0.00000 0.02952 0.02934 2.76048 R3 2.60991 -0.00151 0.00000 0.00035 -0.00052 2.60939 R4 2.72742 0.00386 0.00000 0.03480 0.03473 2.76215 R5 2.61374 -0.00202 0.00000 -0.00657 -0.00619 2.60756 R6 2.59227 -0.01399 0.00000 -0.05026 -0.05006 2.54221 R7 2.05872 -0.00010 0.00000 0.00057 0.00057 2.05929 R8 2.71352 0.00326 0.00000 0.03224 0.03250 2.74602 R9 2.05815 -0.00015 0.00000 0.00144 0.00144 2.05960 R10 2.59105 -0.01356 0.00000 -0.04913 -0.04905 2.54200 R11 2.05827 -0.00014 0.00000 0.00120 0.00120 2.05947 R12 2.05867 -0.00013 0.00000 0.00034 0.00034 2.05901 R13 2.05375 -0.00069 0.00000 0.00358 0.00358 2.05733 R14 4.44996 -0.00333 0.00000 -0.08647 -0.08546 4.36451 R15 2.05139 -0.00046 0.00000 -0.00443 -0.00443 2.04696 R16 2.05536 -0.00082 0.00000 -0.00447 -0.00447 2.05090 R17 4.40856 -0.00367 0.00000 0.11989 0.11948 4.52804 R18 2.04806 0.00040 0.00000 -0.00556 -0.00556 2.04250 R19 2.70635 -0.00125 0.00000 -0.00834 -0.00834 2.69801 R20 2.69293 0.00006 0.00000 0.00011 0.00011 2.69303 A1 2.06073 -0.00057 0.00000 0.00528 0.00588 2.06662 A2 2.09143 -0.00020 0.00000 -0.01675 -0.01881 2.07263 A3 2.12092 0.00068 0.00000 0.00797 0.00914 2.13006 A4 2.06360 -0.00091 0.00000 -0.00247 -0.00275 2.06085 A5 2.07697 0.00143 0.00000 0.00161 0.00068 2.07765 A6 2.12919 -0.00056 0.00000 -0.00150 -0.00031 2.12888 A7 2.11640 0.00023 0.00000 -0.00279 -0.00303 2.11337 A8 2.05414 0.00025 0.00000 -0.01099 -0.01087 2.04327 A9 2.11255 -0.00048 0.00000 0.01380 0.01392 2.12646 A10 2.10367 0.00062 0.00000 0.00347 0.00358 2.10724 A11 2.11530 -0.00066 0.00000 0.01005 0.01000 2.12530 A12 2.06420 0.00004 0.00000 -0.01351 -0.01357 2.05063 A13 2.10411 0.00054 0.00000 0.00226 0.00224 2.10635 A14 2.06384 0.00006 0.00000 -0.01278 -0.01277 2.05107 A15 2.11521 -0.00059 0.00000 0.01052 0.01053 2.12574 A16 2.11702 0.00010 0.00000 -0.00514 -0.00558 2.11144 A17 2.05409 0.00024 0.00000 -0.00957 -0.00935 2.04474 A18 2.11195 -0.00035 0.00000 0.01473 0.01495 2.12690 A19 2.18500 -0.00077 0.00000 -0.04159 -0.04300 2.14200 A20 1.58487 0.00122 0.00000 0.00545 0.00571 1.59057 A21 2.10166 0.00017 0.00000 0.02650 0.02719 2.12885 A22 1.44561 -0.00029 0.00000 0.04821 0.05067 1.49628 A23 1.94576 0.00033 0.00000 0.00608 0.00651 1.95227 A24 1.99714 -0.00049 0.00000 -0.04136 -0.04242 1.95472 A25 2.17372 -0.00074 0.00000 -0.02502 -0.02550 2.14822 A26 1.59709 0.00082 0.00000 -0.03375 -0.03311 1.56398 A27 2.10150 0.00034 0.00000 0.03575 0.03528 2.13677 A28 1.46754 -0.00016 0.00000 -0.00335 -0.00421 1.46333 A29 1.95192 0.00011 0.00000 0.00408 0.00403 1.95595 A30 1.97415 -0.00012 0.00000 -0.01104 -0.01070 1.96344 A31 1.29328 -0.00077 0.00000 -0.02787 -0.03061 1.26267 A32 1.78492 0.00152 0.00000 0.11444 0.11422 1.89913 A33 2.10937 -0.00231 0.00000 -0.12808 -0.13251 1.97686 A34 1.80604 0.00115 0.00000 0.08340 0.08365 1.88969 A35 2.06338 -0.00157 0.00000 -0.07447 -0.08257 1.98082 A36 2.19274 0.00131 0.00000 0.02584 0.03006 2.22280 D1 -0.02182 0.00027 0.00000 0.02584 0.02534 0.00351 D2 -2.99165 0.00061 0.00000 0.04098 0.03984 -2.95180 D3 2.96986 -0.00035 0.00000 0.00080 0.00073 2.97059 D4 0.00004 -0.00001 0.00000 0.01594 0.01523 0.01527 D5 -0.01214 -0.00031 0.00000 -0.01527 -0.01498 -0.02712 D6 -3.13713 -0.00020 0.00000 -0.01643 -0.01641 3.12964 D7 -3.00116 0.00040 0.00000 0.01245 0.01301 -2.98815 D8 0.15703 0.00051 0.00000 0.01129 0.01158 0.16861 D9 0.64135 0.00132 0.00000 -0.00096 -0.00206 0.63929 D10 -0.78608 0.00074 0.00000 -0.06762 -0.06955 -0.85563 D11 -2.86650 0.00044 0.00000 -0.03043 -0.03115 -2.89765 D12 -2.65545 0.00057 0.00000 -0.02722 -0.02802 -2.68347 D13 2.20031 -0.00001 0.00000 -0.09388 -0.09551 2.10480 D14 0.11988 -0.00031 0.00000 -0.05669 -0.05711 0.06278 D15 0.04257 -0.00005 0.00000 -0.02206 -0.02179 0.02078 D16 -3.11379 -0.00018 0.00000 -0.02042 -0.02043 -3.13422 D17 3.00697 -0.00019 0.00000 -0.03737 -0.03665 2.97032 D18 -0.14939 -0.00032 0.00000 -0.03573 -0.03529 -0.18468 D19 -0.66779 -0.00106 0.00000 0.02644 0.02632 -0.64148 D20 0.79573 -0.00065 0.00000 0.00028 0.00074 0.79647 D21 2.85660 -0.00012 0.00000 -0.02373 -0.02368 2.83292 D22 2.65230 -0.00068 0.00000 0.04226 0.04165 2.69396 D23 -2.16736 -0.00028 0.00000 0.01611 0.01608 -2.15128 D24 -0.10648 0.00025 0.00000 -0.00790 -0.00835 -0.11483 D25 -0.02910 -0.00012 0.00000 0.00675 0.00678 -0.02232 D26 3.12069 -0.00014 0.00000 0.00544 0.00527 3.12596 D27 3.12775 0.00001 0.00000 0.00527 0.00557 3.13333 D28 -0.00564 -0.00001 0.00000 0.00396 0.00407 -0.00157 D29 -0.00631 0.00004 0.00000 0.00479 0.00453 -0.00178 D30 -3.14083 0.00003 0.00000 0.00500 0.00485 -3.13598 D31 3.12732 0.00007 0.00000 0.00616 0.00608 3.13340 D32 -0.00720 0.00005 0.00000 0.00637 0.00639 -0.00080 D33 0.02687 0.00019 0.00000 -0.00003 -0.00012 0.02675 D34 -3.13187 0.00009 0.00000 0.00093 0.00114 -3.13074 D35 -3.12201 0.00021 0.00000 -0.00034 -0.00055 -3.12256 D36 0.00243 0.00011 0.00000 0.00062 0.00071 0.00314 D37 0.88597 -0.00139 0.00000 0.03909 0.04032 0.92629 D38 2.64393 -0.00069 0.00000 0.09380 0.09465 2.73859 D39 -1.09918 0.00074 0.00000 0.13441 0.13051 -0.96867 D40 -1.30249 -0.00045 0.00000 0.08538 0.08663 -1.21586 D41 0.45547 0.00025 0.00000 0.14009 0.14097 0.59643 D42 2.99554 0.00167 0.00000 0.18070 0.17682 -3.11082 D43 3.05418 -0.00067 0.00000 0.05902 0.06067 3.11485 D44 -1.47105 0.00003 0.00000 0.11373 0.11500 -1.35604 D45 1.06903 0.00146 0.00000 0.15434 0.15086 1.21989 D46 -0.89061 0.00187 0.00000 -0.02789 -0.02925 -0.91985 D47 -2.62100 0.00070 0.00000 -0.12266 -0.12367 -2.74467 D48 1.14963 -0.00103 0.00000 -0.18260 -0.17965 0.96997 D49 1.28373 0.00104 0.00000 -0.04929 -0.05068 1.23305 D50 -0.44667 -0.00013 0.00000 -0.14407 -0.14510 -0.59177 D51 -2.95922 -0.00186 0.00000 -0.20401 -0.20109 3.12287 D52 -3.05786 0.00109 0.00000 -0.04686 -0.04858 -3.10644 D53 1.49493 -0.00008 0.00000 -0.14163 -0.14300 1.35193 D54 -1.01762 -0.00181 0.00000 -0.20158 -0.19899 -1.21661 Item Value Threshold Converged? Maximum Force 0.013994 0.000450 NO RMS Force 0.002272 0.000300 NO Maximum Displacement 0.537121 0.001800 NO RMS Displacement 0.088029 0.001200 NO Predicted change in Energy=-3.429961D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.802838 0.724056 0.420078 2 6 0 0.789735 -0.718760 0.481896 3 6 0 1.960326 -1.439307 -0.015096 4 6 0 3.030340 -0.779560 -0.494248 5 6 0 3.040991 0.672188 -0.556690 6 6 0 1.979769 1.385082 -0.138277 7 6 0 -0.363948 1.411108 0.690755 8 6 0 -0.389511 -1.365283 0.790766 9 1 0 1.930054 -2.527559 0.032830 10 1 0 3.914664 -1.305138 -0.854252 11 1 0 3.932739 1.152338 -0.959127 12 1 0 1.963194 2.473505 -0.185657 13 1 0 -1.074340 1.088496 1.450039 14 1 0 -1.107256 -0.978350 1.506988 15 16 0 -1.552024 0.053327 -0.751171 16 8 0 -2.930476 0.082688 -0.380483 17 8 0 -1.011552 0.022878 -2.069446 18 1 0 -0.480962 2.460466 0.448914 19 1 0 -0.545954 -2.414906 0.585721 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.444200 0.000000 3 C 2.491846 1.461668 0.000000 4 C 2.838771 2.444763 1.345281 0.000000 5 C 2.442560 2.842808 2.433017 1.453129 0.000000 6 C 1.460782 2.495386 2.827141 2.432301 1.345169 7 C 1.380831 2.431243 3.745042 4.210041 3.700774 8 C 2.434018 1.379859 2.485282 3.699961 4.211326 9 H 3.463175 2.184889 1.089728 2.131652 3.438037 10 H 3.927469 3.448814 2.131108 1.089892 2.182124 11 H 3.447015 3.931416 3.390904 2.182354 1.089823 12 H 2.184928 3.466005 3.916528 3.437508 2.131679 13 H 2.171965 2.770966 4.212553 4.911036 4.597415 14 H 2.779931 2.171813 3.455326 4.600452 4.918434 15 S 2.714235 2.756883 3.886691 4.664522 4.638599 16 O 3.871677 3.902048 5.135165 6.023930 6.003081 17 O 3.159334 3.209986 3.897486 4.411581 4.374145 18 H 2.159651 3.423922 4.624221 4.869966 4.075946 19 H 3.420491 2.161424 2.755760 4.078059 4.868411 6 7 8 9 10 6 C 0.000000 7 C 2.486158 0.000000 8 C 3.747148 2.778310 0.000000 9 H 3.916696 4.605258 2.702911 0.000000 10 H 3.390239 5.298260 4.608213 2.493974 0.000000 11 H 2.131210 4.609836 5.299282 4.305389 2.459779 12 H 1.089580 2.704140 4.607051 5.005944 4.305043 13 H 3.455183 1.088691 2.631476 4.910266 5.994114 14 H 4.221662 2.632158 1.085287 3.714625 5.558950 15 S 3.823973 2.309598 2.396135 4.404599 5.633891 16 O 5.085804 3.082096 3.150389 5.532537 7.000461 17 O 3.812220 3.156784 3.239559 4.424629 5.244800 18 H 2.748899 1.083204 3.842081 5.555764 5.932921 19 H 4.619887 3.831780 1.080845 2.539487 4.816868 11 12 13 14 15 11 H 0.000000 12 H 2.494563 0.000000 13 H 5.556887 3.717575 0.000000 14 H 6.001925 4.920164 2.067893 0.000000 15 S 5.597650 4.305093 2.478928 2.522193 0.000000 16 O 6.970129 5.449951 2.794227 2.830633 1.427726 17 O 5.191773 4.289913 3.677806 3.715171 1.425092 18 H 4.813994 2.525223 1.799069 3.652016 2.895116 19 H 5.930470 5.548640 3.646925 1.796520 2.981884 16 17 18 19 16 O 0.000000 17 O 2.557037 0.000000 18 H 3.513097 3.544785 0.000000 19 H 3.585731 3.634485 4.877724 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 -0.629876 0.667037 -0.701019 2 6 0 -0.662074 -0.774806 -0.625084 3 6 0 -1.816896 -1.404534 0.012332 4 6 0 -2.833247 -0.666042 0.493416 5 6 0 -2.798307 0.784660 0.417090 6 6 0 -1.747532 1.417935 -0.134555 7 6 0 0.535322 1.284776 -1.110173 8 6 0 0.474978 -1.487978 -0.945257 9 1 0 -1.820933 -2.492882 0.067014 10 1 0 -3.706156 -1.124553 0.957810 11 1 0 -3.647111 1.331077 0.827790 12 1 0 -1.696802 2.504775 -0.192787 13 1 0 1.183890 0.867970 -1.878860 14 1 0 1.153987 -1.195011 -1.739590 15 16 0 1.777921 0.027643 0.376369 16 8 0 3.128790 -0.025738 -0.082655 17 8 0 1.326119 0.139630 1.723299 18 1 0 0.698108 2.347479 -0.977906 19 1 0 0.614788 -2.518567 -0.651038 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0026526 0.7134641 0.6692405 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.7283584537 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rwz15\Desktop\Zcomp\exercise 3\cheal pm6 opt+freq ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998218 0.058383 0.010583 0.006406 Ang= 6.84 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.499499183439E-02 A.U. after 18 cycles NFock= 17 Conv=0.67D-08 -V/T= 1.0001 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002486194 0.011087138 0.001398473 2 6 -0.000324973 -0.011858763 -0.000666325 3 6 -0.011556190 -0.004363219 0.005027430 4 6 0.009385959 0.007265269 -0.004155127 5 6 0.009496499 -0.007989270 -0.003900343 6 6 -0.011769125 0.004620001 0.005313735 7 6 -0.000292074 0.000195452 -0.002466957 8 6 0.000712743 0.002897505 -0.004429198 9 1 -0.000234514 -0.000158578 0.000123380 10 1 0.000284845 0.000106152 -0.000039237 11 1 0.000261501 -0.000123979 -0.000103839 12 1 -0.000256121 0.000214723 0.000114673 13 1 -0.000023016 0.001342917 0.000324648 14 1 -0.000846210 -0.000659099 -0.000164780 15 16 -0.001862752 -0.002246985 0.003908572 16 8 0.001602343 0.000287109 0.000302134 17 8 0.000513052 0.000175550 -0.000399685 18 1 0.000808042 -0.000113056 -0.000520381 19 1 0.001613796 -0.000678866 0.000332825 ------------------------------------------------------------------- Cartesian Forces: Max 0.011858763 RMS 0.004260985 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012330305 RMS 0.002023581 Search for a saddle point. Step number 12 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06300 0.00209 0.00507 0.01033 0.01131 Eigenvalues --- 0.01200 0.01272 0.01635 0.01749 0.02247 Eigenvalues --- 0.02424 0.02653 0.02739 0.02895 0.02970 Eigenvalues --- 0.03367 0.03456 0.03593 0.04518 0.04563 Eigenvalues --- 0.05012 0.05159 0.05468 0.06416 0.09786 Eigenvalues --- 0.10225 0.10906 0.10916 0.11353 0.11511 Eigenvalues --- 0.14986 0.15357 0.16082 0.25663 0.25761 Eigenvalues --- 0.26150 0.26201 0.26949 0.27036 0.27615 Eigenvalues --- 0.28125 0.28778 0.36897 0.39503 0.46399 Eigenvalues --- 0.49883 0.51289 0.51906 0.53382 0.54242 Eigenvalues --- 0.69887 Eigenvectors required to have negative eigenvalues: R14 R17 D12 D9 A31 1 -0.66179 -0.51914 0.21630 0.21276 0.16946 D22 D19 A22 D23 D20 1 -0.16160 -0.15619 0.14735 -0.09092 -0.08551 RFO step: Lambda0=1.077617800D-04 Lambda=-2.28948949D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03712248 RMS(Int)= 0.00060574 Iteration 2 RMS(Cart)= 0.00062906 RMS(Int)= 0.00033316 Iteration 3 RMS(Cart)= 0.00000042 RMS(Int)= 0.00033316 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72914 0.00940 0.00000 0.03711 0.03729 2.76643 R2 2.76048 -0.00291 0.00000 -0.01647 -0.01653 2.74395 R3 2.60939 -0.00058 0.00000 -0.00739 -0.00783 2.60156 R4 2.76215 -0.00259 0.00000 -0.01681 -0.01677 2.74539 R5 2.60756 -0.00277 0.00000 -0.01073 -0.01010 2.59746 R6 2.54221 0.01179 0.00000 0.02650 0.02656 2.56878 R7 2.05929 0.00017 0.00000 -0.00011 -0.00011 2.05918 R8 2.74602 -0.00188 0.00000 -0.01842 -0.01840 2.72761 R9 2.05960 0.00019 0.00000 -0.00073 -0.00073 2.05887 R10 2.54200 0.01233 0.00000 0.02761 0.02757 2.56957 R11 2.05947 0.00020 0.00000 -0.00075 -0.00075 2.05872 R12 2.05901 0.00021 0.00000 0.00011 0.00011 2.05912 R13 2.05733 -0.00016 0.00000 -0.00210 -0.00210 2.05523 R14 4.36451 0.00041 0.00000 0.12401 0.12432 4.48883 R15 2.04696 -0.00008 0.00000 -0.00091 -0.00091 2.04605 R16 2.05090 0.00022 0.00000 0.00524 0.00524 2.05613 R17 4.52804 -0.00205 0.00000 -0.09031 -0.09086 4.43717 R18 2.04250 0.00036 0.00000 0.00513 0.00513 2.04763 R19 2.69801 -0.00146 0.00000 -0.00287 -0.00287 2.69514 R20 2.69303 0.00056 0.00000 0.00017 0.00017 2.69320 A1 2.06662 0.00006 0.00000 -0.00707 -0.00679 2.05982 A2 2.07263 -0.00025 0.00000 0.00742 0.00671 2.07933 A3 2.13006 0.00009 0.00000 -0.00517 -0.00518 2.12488 A4 2.06085 0.00058 0.00000 -0.00159 -0.00196 2.05889 A5 2.07765 0.00009 0.00000 0.00789 0.00830 2.08595 A6 2.12888 -0.00070 0.00000 -0.00619 -0.00621 2.12267 A7 2.11337 0.00008 0.00000 0.00530 0.00539 2.11876 A8 2.04327 -0.00031 0.00000 0.00430 0.00425 2.04752 A9 2.12646 0.00023 0.00000 -0.00964 -0.00969 2.11677 A10 2.10724 -0.00052 0.00000 -0.00236 -0.00228 2.10497 A11 2.12530 0.00049 0.00000 -0.00517 -0.00521 2.12008 A12 2.05063 0.00003 0.00000 0.00753 0.00749 2.05812 A13 2.10635 -0.00043 0.00000 -0.00170 -0.00173 2.10462 A14 2.05107 -0.00003 0.00000 0.00722 0.00724 2.05831 A15 2.12574 0.00046 0.00000 -0.00552 -0.00551 2.12024 A16 2.11144 0.00023 0.00000 0.00720 0.00711 2.11855 A17 2.04474 -0.00040 0.00000 0.00217 0.00221 2.04695 A18 2.12690 0.00018 0.00000 -0.00943 -0.00939 2.11751 A19 2.14200 0.00007 0.00000 0.00756 0.00706 2.14906 A20 1.59057 -0.00021 0.00000 0.00643 0.00569 1.59626 A21 2.12885 -0.00017 0.00000 -0.00204 -0.00171 2.12714 A22 1.49628 -0.00048 0.00000 -0.04063 -0.03978 1.45650 A23 1.95227 -0.00006 0.00000 0.00037 0.00043 1.95271 A24 1.95472 0.00118 0.00000 0.01779 0.01760 1.97232 A25 2.14822 0.00037 0.00000 -0.00168 -0.00165 2.14657 A26 1.56398 0.00061 0.00000 0.03720 0.03715 1.60113 A27 2.13677 -0.00078 0.00000 -0.00670 -0.00780 2.12897 A28 1.46333 -0.00095 0.00000 -0.01285 -0.01324 1.45009 A29 1.95595 0.00016 0.00000 -0.00519 -0.00522 1.95073 A30 1.96344 0.00122 0.00000 0.01588 0.01635 1.97979 A31 1.26267 0.00235 0.00000 0.01321 0.01235 1.27502 A32 1.89913 -0.00021 0.00000 0.00921 0.00915 1.90828 A33 1.97686 -0.00129 0.00000 -0.01853 -0.01811 1.95875 A34 1.88969 0.00014 0.00000 0.00275 0.00313 1.89282 A35 1.98082 -0.00131 0.00000 -0.01546 -0.01554 1.96527 A36 2.22280 0.00089 0.00000 0.00975 0.00962 2.23242 D1 0.00351 0.00023 0.00000 0.00497 0.00463 0.00815 D2 -2.95180 0.00046 0.00000 0.00501 0.00459 -2.94721 D3 2.97059 -0.00037 0.00000 -0.02558 -0.02608 2.94452 D4 0.01527 -0.00013 0.00000 -0.02555 -0.02611 -0.01084 D5 -0.02712 -0.00027 0.00000 -0.00872 -0.00847 -0.03559 D6 3.12964 -0.00025 0.00000 -0.00407 -0.00395 3.12570 D7 -2.98815 0.00039 0.00000 0.02158 0.02184 -2.96631 D8 0.16861 0.00041 0.00000 0.02623 0.02637 0.19498 D9 0.63929 0.00134 0.00000 0.02733 0.02707 0.66636 D10 -0.85563 0.00204 0.00000 0.07173 0.07109 -0.78454 D11 -2.89765 0.00080 0.00000 0.04602 0.04597 -2.85169 D12 -2.68347 0.00072 0.00000 -0.00452 -0.00493 -2.68840 D13 2.10480 0.00142 0.00000 0.03988 0.03909 2.14389 D14 0.06278 0.00018 0.00000 0.01417 0.01397 0.07674 D15 0.02078 -0.00001 0.00000 0.00168 0.00188 0.02267 D16 -3.13422 -0.00002 0.00000 -0.00221 -0.00216 -3.13638 D17 2.97032 -0.00016 0.00000 0.00325 0.00357 2.97389 D18 -0.18468 -0.00017 0.00000 -0.00064 -0.00047 -0.18516 D19 -0.64148 -0.00037 0.00000 0.00518 0.00503 -0.63644 D20 0.79647 -0.00113 0.00000 0.01444 0.01363 0.81010 D21 2.83292 0.00055 0.00000 0.05813 0.05778 2.89070 D22 2.69396 -0.00027 0.00000 0.00462 0.00445 2.69840 D23 -2.15128 -0.00103 0.00000 0.01389 0.01304 -2.13824 D24 -0.11483 0.00065 0.00000 0.05757 0.05719 -0.05764 D25 -0.02232 -0.00015 0.00000 -0.00495 -0.00494 -0.02726 D26 3.12596 -0.00005 0.00000 -0.00436 -0.00442 3.12154 D27 3.13333 -0.00013 0.00000 -0.00099 -0.00085 3.13248 D28 -0.00157 -0.00003 0.00000 -0.00040 -0.00033 -0.00191 D29 -0.00178 0.00012 0.00000 0.00130 0.00119 -0.00059 D30 -3.13598 0.00013 0.00000 0.00122 0.00118 -3.13480 D31 3.13340 0.00003 0.00000 0.00068 0.00065 3.13404 D32 -0.00080 0.00003 0.00000 0.00060 0.00064 -0.00016 D33 0.02675 0.00010 0.00000 0.00575 0.00576 0.03250 D34 -3.13074 0.00007 0.00000 0.00099 0.00115 -3.12958 D35 -3.12256 0.00009 0.00000 0.00589 0.00582 -3.11675 D36 0.00314 0.00006 0.00000 0.00113 0.00121 0.00435 D37 0.92629 -0.00096 0.00000 -0.03811 -0.03876 0.88754 D38 2.73859 -0.00011 0.00000 -0.03377 -0.03407 2.70452 D39 -0.96867 -0.00058 0.00000 -0.02914 -0.02926 -0.99793 D40 -1.21586 -0.00105 0.00000 -0.04620 -0.04667 -1.26253 D41 0.59643 -0.00021 0.00000 -0.04186 -0.04198 0.55445 D42 -3.11082 -0.00067 0.00000 -0.03724 -0.03717 3.13519 D43 3.11485 -0.00089 0.00000 -0.03158 -0.03199 3.08286 D44 -1.35604 -0.00004 0.00000 -0.02725 -0.02730 -1.38334 D45 1.21989 -0.00051 0.00000 -0.02262 -0.02249 1.19740 D46 -0.91985 0.00053 0.00000 0.03021 0.03004 -0.88982 D47 -2.74467 0.00018 0.00000 0.01751 0.01768 -2.72699 D48 0.96997 0.00018 0.00000 0.01732 0.01728 0.98726 D49 1.23305 0.00090 0.00000 0.02456 0.02438 1.25743 D50 -0.59177 0.00055 0.00000 0.01186 0.01202 -0.57975 D51 3.12287 0.00055 0.00000 0.01166 0.01163 3.13450 D52 -3.10644 0.00075 0.00000 0.01449 0.01394 -3.09250 D53 1.35193 0.00040 0.00000 0.00179 0.00158 1.35351 D54 -1.21661 0.00040 0.00000 0.00160 0.00119 -1.21542 Item Value Threshold Converged? Maximum Force 0.012330 0.000450 NO RMS Force 0.002024 0.000300 NO Maximum Displacement 0.126579 0.001800 NO RMS Displacement 0.037027 0.001200 NO Predicted change in Energy=-1.162837D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.814053 0.748574 0.434817 2 6 0 0.783525 -0.714627 0.469560 3 6 0 1.942329 -1.432353 -0.033088 4 6 0 3.036468 -0.773395 -0.498314 5 6 0 3.064197 0.669211 -0.536954 6 6 0 1.995824 1.393461 -0.109190 7 6 0 -0.345265 1.449239 0.680422 8 6 0 -0.394801 -1.360700 0.758401 9 1 0 1.906248 -2.521111 -0.006839 10 1 0 3.913428 -1.310344 -0.858386 11 1 0 3.960666 1.152205 -0.924139 12 1 0 1.999472 2.482560 -0.143315 13 1 0 -1.076297 1.146140 1.426445 14 1 0 -1.117333 -0.981534 1.478159 15 16 0 -1.590904 0.002511 -0.733021 16 8 0 -2.959978 0.015705 -0.333616 17 8 0 -1.065429 -0.041556 -2.057059 18 1 0 -0.449415 2.493594 0.414399 19 1 0 -0.528160 -2.420311 0.575258 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.463932 0.000000 3 C 2.499677 1.452795 0.000000 4 C 2.850659 2.452751 1.359339 0.000000 5 C 2.452303 2.851236 2.434962 1.443390 0.000000 6 C 1.452036 2.499731 2.827345 2.435082 1.359758 7 C 1.376689 2.449683 3.747768 4.214931 3.703361 8 C 2.452564 1.374515 2.468556 3.701063 4.214636 9 H 3.475455 2.179644 1.089671 2.138564 3.435116 10 H 3.939244 3.451755 2.140381 1.089506 2.177877 11 H 3.451211 3.939757 3.398175 2.177936 1.089427 12 H 2.178569 3.475075 3.916881 3.435495 2.139351 13 H 2.171361 2.799467 4.229772 4.929924 4.607178 14 H 2.795011 2.168357 3.442185 4.604762 4.926544 15 S 2.775657 2.756519 3.877174 4.697839 4.706687 16 O 3.920573 3.897729 5.120528 6.050386 6.062929 17 O 3.219658 3.202414 3.882960 4.448689 4.457547 18 H 2.154498 3.437421 4.618847 4.863912 4.071721 19 H 3.444284 2.154309 2.729371 4.070807 4.866949 6 7 8 9 10 6 C 0.000000 7 C 2.471295 0.000000 8 C 3.748761 2.811458 0.000000 9 H 3.916934 4.615769 2.688303 0.000000 10 H 3.398391 5.302801 4.601888 2.493964 0.000000 11 H 2.140783 4.604769 5.302426 4.307589 2.463879 12 H 1.089639 2.691484 4.616956 5.006399 4.308210 13 H 3.443439 1.087578 2.682344 4.939494 6.012663 14 H 4.225166 2.672290 1.088058 3.703722 5.556627 15 S 3.897246 2.375387 2.348051 4.373338 5.660121 16 O 5.148646 3.149606 3.109200 5.497488 7.019793 17 O 3.901889 3.199204 3.180675 4.379778 5.275950 18 H 2.731965 1.082724 3.870000 5.556424 5.926577 19 H 4.624265 3.875297 1.083559 2.505063 4.797402 11 12 13 14 15 11 H 0.000000 12 H 2.495158 0.000000 13 H 5.558442 3.702772 0.000000 14 H 6.009156 4.933923 2.128698 0.000000 15 S 5.672588 4.403317 2.497198 2.466157 0.000000 16 O 7.038158 5.542358 2.814952 2.769902 1.426205 17 O 5.288686 4.407629 3.680426 3.658417 1.425182 18 H 4.799982 2.511616 1.798013 3.695161 2.970701 19 H 5.929639 5.562680 3.707363 1.797897 2.951454 16 17 18 19 16 O 0.000000 17 O 2.561806 0.000000 18 H 3.605882 3.593683 0.000000 19 H 3.560051 3.588345 4.917167 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 -0.666107 0.745316 -0.654073 2 6 0 -0.648662 -0.718464 -0.665863 3 6 0 -1.777551 -1.418006 -0.076910 4 6 0 -2.834227 -0.742261 0.447119 5 6 0 -2.848778 0.700968 0.462964 6 6 0 -1.805206 1.409030 -0.045512 7 6 0 0.479893 1.432030 -0.986307 8 6 0 0.503591 -1.379131 -1.019589 9 1 0 -1.751260 -2.507314 -0.086947 10 1 0 -3.689824 -1.265784 0.872445 11 1 0 -3.714579 1.197824 0.899282 12 1 0 -1.798619 2.498534 -0.029730 13 1 0 1.158587 1.110522 -1.772966 14 1 0 1.180528 -1.017986 -1.791082 15 16 0 1.804190 -0.001678 0.367643 16 8 0 3.144435 -0.006621 -0.119984 17 8 0 1.365668 -0.019489 1.723565 18 1 0 0.608806 2.479709 -0.745388 19 1 0 0.640791 -2.436668 -0.827518 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0088189 0.7046996 0.6585520 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.0080125879 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rwz15\Desktop\Zcomp\exercise 3\cheal pm6 opt+freq ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999097 -0.041892 -0.002309 -0.006772 Ang= -4.87 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.426680291514E-02 A.U. after 17 cycles NFock= 16 Conv=0.54D-08 -V/T= 1.0001 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003834284 -0.003381148 -0.002082845 2 6 0.001109531 0.003556547 -0.000299794 3 6 0.004488562 0.000899962 -0.001166745 4 6 -0.002891635 -0.003512274 0.001290626 5 6 -0.003189336 0.003962119 0.001121432 6 6 0.005032301 -0.001125119 -0.001023000 7 6 -0.000622976 -0.001814489 0.001157969 8 6 -0.002665206 0.000826687 0.001752923 9 1 -0.000003038 -0.000059311 -0.000060759 10 1 -0.000044550 -0.000086865 0.000016195 11 1 -0.000068931 0.000102965 -0.000042030 12 1 0.000101012 0.000072446 -0.000048725 13 1 -0.000222004 0.000653544 -0.000834570 14 1 -0.000108548 -0.001332352 0.000415650 15 16 0.001486841 0.000764014 0.000402071 16 8 0.000689125 0.000138558 0.000633884 17 8 -0.000276900 -0.000032974 0.000068162 18 1 0.000613585 -0.000067593 -0.000361326 19 1 0.000406449 0.000435283 -0.000939118 ------------------------------------------------------------------- Cartesian Forces: Max 0.005032301 RMS 0.001720038 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004022210 RMS 0.000754648 Search for a saddle point. Step number 13 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 11 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06173 0.00271 0.00540 0.00976 0.01119 Eigenvalues --- 0.01179 0.01270 0.01645 0.01772 0.02257 Eigenvalues --- 0.02393 0.02657 0.02745 0.02933 0.02984 Eigenvalues --- 0.03449 0.03582 0.03702 0.04518 0.04639 Eigenvalues --- 0.05029 0.05116 0.05515 0.06378 0.10056 Eigenvalues --- 0.10300 0.10888 0.10907 0.11374 0.11511 Eigenvalues --- 0.14970 0.15370 0.16026 0.25674 0.25761 Eigenvalues --- 0.26156 0.26278 0.26954 0.27041 0.27666 Eigenvalues --- 0.28125 0.29952 0.37216 0.39502 0.46765 Eigenvalues --- 0.49883 0.51297 0.51931 0.53377 0.54238 Eigenvalues --- 0.70180 Eigenvectors required to have negative eigenvalues: R14 R17 D9 D12 A31 1 -0.64127 -0.53699 0.22402 0.21818 0.17176 D22 D19 A22 A30 D41 1 -0.15660 -0.15098 0.14545 0.08957 0.08757 RFO step: Lambda0=1.912713061D-05 Lambda=-7.72693633D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04572984 RMS(Int)= 0.00129281 Iteration 2 RMS(Cart)= 0.00136054 RMS(Int)= 0.00023623 Iteration 3 RMS(Cart)= 0.00000098 RMS(Int)= 0.00023623 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76643 -0.00243 0.00000 -0.01941 -0.01962 2.74681 R2 2.74395 0.00196 0.00000 0.01887 0.01881 2.76276 R3 2.60156 -0.00067 0.00000 -0.00112 -0.00131 2.60025 R4 2.74539 0.00161 0.00000 0.01423 0.01421 2.75960 R5 2.59746 0.00186 0.00000 0.00680 0.00687 2.60433 R6 2.56878 -0.00357 0.00000 -0.01714 -0.01708 2.55170 R7 2.05918 0.00006 0.00000 0.00055 0.00055 2.05973 R8 2.72761 0.00199 0.00000 0.01390 0.01397 2.74158 R9 2.05887 0.00000 0.00000 0.00020 0.00020 2.05907 R10 2.56957 -0.00402 0.00000 -0.01846 -0.01845 2.55112 R11 2.05872 0.00000 0.00000 0.00036 0.00036 2.05908 R12 2.05912 0.00007 0.00000 0.00061 0.00061 2.05973 R13 2.05523 -0.00061 0.00000 -0.00548 -0.00548 2.04974 R14 4.48883 -0.00196 0.00000 0.03237 0.03255 4.52138 R15 2.04605 -0.00004 0.00000 0.00273 0.00273 2.04878 R16 2.05613 -0.00012 0.00000 -0.00161 -0.00161 2.05452 R17 4.43717 -0.00055 0.00000 -0.03412 -0.03414 4.40303 R18 2.04763 -0.00032 0.00000 0.00164 0.00164 2.04927 R19 2.69514 -0.00048 0.00000 0.00269 0.00269 2.69783 R20 2.69320 -0.00016 0.00000 -0.00141 -0.00141 2.69179 A1 2.05982 -0.00025 0.00000 -0.00269 -0.00259 2.05723 A2 2.07933 0.00081 0.00000 0.02176 0.02133 2.10066 A3 2.12488 -0.00046 0.00000 -0.01694 -0.01669 2.10820 A4 2.05889 0.00003 0.00000 0.00218 0.00208 2.06097 A5 2.08595 -0.00057 0.00000 0.00480 0.00455 2.09050 A6 2.12267 0.00055 0.00000 -0.00651 -0.00614 2.11652 A7 2.11876 -0.00009 0.00000 -0.00007 -0.00014 2.11861 A8 2.04752 0.00007 0.00000 -0.00416 -0.00412 2.04340 A9 2.11677 0.00002 0.00000 0.00417 0.00421 2.12098 A10 2.10497 0.00010 0.00000 -0.00059 -0.00057 2.10440 A11 2.12008 -0.00015 0.00000 0.00397 0.00396 2.12405 A12 2.05812 0.00005 0.00000 -0.00338 -0.00338 2.05473 A13 2.10462 0.00017 0.00000 0.00008 0.00004 2.10466 A14 2.05831 0.00003 0.00000 -0.00390 -0.00389 2.05442 A15 2.12024 -0.00020 0.00000 0.00383 0.00385 2.12408 A16 2.11855 0.00005 0.00000 0.00127 0.00112 2.11967 A17 2.04695 0.00009 0.00000 -0.00440 -0.00433 2.04262 A18 2.11751 -0.00014 0.00000 0.00313 0.00321 2.12072 A19 2.14906 0.00053 0.00000 0.02575 0.02531 2.17437 A20 1.59626 -0.00026 0.00000 0.00039 0.00008 1.59634 A21 2.12714 -0.00037 0.00000 -0.01922 -0.01912 2.10802 A22 1.45650 0.00005 0.00000 -0.03798 -0.03720 1.41930 A23 1.95271 -0.00005 0.00000 0.00321 0.00321 1.95592 A24 1.97232 0.00012 0.00000 0.01632 0.01638 1.98870 A25 2.14657 0.00049 0.00000 0.01938 0.01902 2.16559 A26 1.60113 -0.00060 0.00000 0.01206 0.01214 1.61327 A27 2.12897 -0.00019 0.00000 -0.01700 -0.01703 2.11194 A28 1.45009 0.00075 0.00000 0.02502 0.02448 1.47456 A29 1.95073 -0.00027 0.00000 -0.00920 -0.00905 1.94168 A30 1.97979 -0.00002 0.00000 -0.01192 -0.01185 1.96795 A31 1.27502 0.00006 0.00000 0.01239 0.01180 1.28681 A32 1.90828 -0.00030 0.00000 -0.04824 -0.04825 1.86003 A33 1.95875 0.00003 0.00000 0.05265 0.05212 2.01087 A34 1.89282 -0.00028 0.00000 -0.03689 -0.03694 1.85588 A35 1.96527 0.00007 0.00000 0.03026 0.02930 1.99457 A36 2.23242 0.00028 0.00000 -0.00403 -0.00347 2.22895 D1 0.00815 -0.00027 0.00000 -0.02469 -0.02479 -0.01665 D2 -2.94721 -0.00045 0.00000 -0.02680 -0.02704 -2.97425 D3 2.94452 0.00020 0.00000 -0.01555 -0.01559 2.92893 D4 -0.01084 0.00002 0.00000 -0.01766 -0.01783 -0.02867 D5 -0.03559 0.00036 0.00000 0.01817 0.01824 -0.01735 D6 3.12570 0.00025 0.00000 0.01827 0.01825 -3.13924 D7 -2.96631 -0.00028 0.00000 0.00393 0.00427 -2.96204 D8 0.19498 -0.00039 0.00000 0.00403 0.00427 0.19926 D9 0.66636 -0.00055 0.00000 -0.00699 -0.00726 0.65910 D10 -0.78454 -0.00041 0.00000 0.03951 0.03936 -0.74518 D11 -2.85169 -0.00023 0.00000 0.02613 0.02618 -2.82550 D12 -2.68840 -0.00003 0.00000 0.00447 0.00411 -2.68429 D13 2.14389 0.00011 0.00000 0.05097 0.05073 2.19462 D14 0.07674 0.00028 0.00000 0.03759 0.03756 0.11430 D15 0.02267 0.00004 0.00000 0.01697 0.01713 0.03980 D16 -3.13638 0.00007 0.00000 0.01365 0.01372 -3.12266 D17 2.97389 0.00009 0.00000 0.02042 0.02063 2.99452 D18 -0.18516 0.00012 0.00000 0.01710 0.01722 -0.16793 D19 -0.63644 -0.00041 0.00000 -0.03902 -0.03924 -0.67568 D20 0.81010 0.00006 0.00000 -0.00231 -0.00246 0.80764 D21 2.89070 -0.00047 0.00000 -0.01478 -0.01478 2.87593 D22 2.69840 -0.00054 0.00000 -0.04222 -0.04251 2.65589 D23 -2.13824 -0.00006 0.00000 -0.00551 -0.00573 -2.14397 D24 -0.05764 -0.00060 0.00000 -0.01798 -0.01805 -0.07568 D25 -0.02726 0.00010 0.00000 -0.00159 -0.00157 -0.02883 D26 3.12154 0.00003 0.00000 -0.00337 -0.00339 3.11815 D27 3.13248 0.00007 0.00000 0.00195 0.00207 3.13455 D28 -0.00191 0.00000 0.00000 0.00018 0.00025 -0.00166 D29 -0.00059 -0.00002 0.00000 -0.00592 -0.00597 -0.00656 D30 -3.13480 -0.00008 0.00000 -0.00687 -0.00686 3.14153 D31 3.13404 0.00004 0.00000 -0.00418 -0.00419 3.12985 D32 -0.00016 -0.00001 0.00000 -0.00513 -0.00508 -0.00524 D33 0.03250 -0.00021 0.00000 -0.00279 -0.00274 0.02976 D34 -3.12958 -0.00010 0.00000 -0.00297 -0.00284 -3.13242 D35 -3.11675 -0.00016 0.00000 -0.00184 -0.00185 -3.11860 D36 0.00435 -0.00004 0.00000 -0.00202 -0.00194 0.00241 D37 0.88754 0.00029 0.00000 -0.03402 -0.03373 0.85381 D38 2.70452 0.00007 0.00000 -0.05956 -0.05931 2.64521 D39 -0.99793 0.00019 0.00000 -0.06142 -0.06177 -1.05969 D40 -1.26253 -0.00027 0.00000 -0.06161 -0.06151 -1.32404 D41 0.55445 -0.00049 0.00000 -0.08715 -0.08709 0.46736 D42 3.13519 -0.00037 0.00000 -0.08901 -0.08955 3.04564 D43 3.08286 -0.00024 0.00000 -0.05016 -0.04996 3.03290 D44 -1.38334 -0.00046 0.00000 -0.07570 -0.07555 -1.45889 D45 1.19740 -0.00034 0.00000 -0.07757 -0.07800 1.11940 D46 -0.88982 -0.00018 0.00000 0.02341 0.02327 -0.86654 D47 -2.72699 0.00006 0.00000 0.06386 0.06366 -2.66333 D48 0.98726 -0.00014 0.00000 0.07982 0.08011 1.06736 D49 1.25743 0.00036 0.00000 0.04038 0.04043 1.29785 D50 -0.57975 0.00060 0.00000 0.08082 0.08081 -0.49894 D51 3.13450 0.00040 0.00000 0.09679 0.09726 -3.05143 D52 -3.09250 0.00038 0.00000 0.04038 0.04020 -3.05230 D53 1.35351 0.00062 0.00000 0.08083 0.08058 1.43409 D54 -1.21542 0.00042 0.00000 0.09679 0.09703 -1.11839 Item Value Threshold Converged? Maximum Force 0.004022 0.000450 NO RMS Force 0.000755 0.000300 NO Maximum Displacement 0.244655 0.001800 NO RMS Displacement 0.045835 0.001200 NO Predicted change in Energy=-4.222313D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.811312 0.746392 0.426182 2 6 0 0.782026 -0.706582 0.454793 3 6 0 1.947325 -1.427762 -0.049690 4 6 0 3.043721 -0.773148 -0.488680 5 6 0 3.080443 0.677087 -0.504191 6 6 0 2.016425 1.395714 -0.087144 7 6 0 -0.337704 1.469682 0.649724 8 6 0 -0.396143 -1.361897 0.740766 9 1 0 1.900525 -2.516651 -0.037398 10 1 0 3.924182 -1.306413 -0.845989 11 1 0 3.988598 1.157055 -0.867711 12 1 0 2.024591 2.485567 -0.100331 13 1 0 -1.104106 1.201156 1.368784 14 1 0 -1.115805 -1.025331 1.482942 15 16 0 -1.614303 -0.018151 -0.721855 16 8 0 -2.950779 0.011864 -0.220793 17 8 0 -1.194895 -0.101268 -2.080607 18 1 0 -0.405284 2.509912 0.351775 19 1 0 -0.511500 -2.419958 0.532963 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.453551 0.000000 3 C 2.498785 1.460317 0.000000 4 C 2.851250 2.451498 1.350302 0.000000 5 C 2.453437 2.849020 2.433293 1.450782 0.000000 6 C 1.461992 2.497416 2.824570 2.433214 1.349996 7 C 1.375993 2.455182 3.755759 4.214296 3.693705 8 C 2.449856 1.378150 2.474066 3.700112 4.218296 9 H 3.471130 2.183951 1.089963 2.133156 3.436577 10 H 3.939847 3.453257 2.134662 1.089612 2.182429 11 H 3.455134 3.937546 3.393705 2.182233 1.089616 12 H 2.184946 3.470151 3.914419 3.436374 2.132728 13 H 2.182690 2.834138 4.270189 4.955051 4.614449 14 H 2.823035 2.181846 3.448722 4.610049 4.945242 15 S 2.790363 2.756961 3.888960 4.724572 4.750934 16 O 3.887343 3.860882 5.108153 6.051614 6.074411 17 O 3.320750 3.271525 3.969604 4.577283 4.622708 18 H 2.143746 3.430183 4.604479 4.835337 4.030164 19 H 3.433222 2.148250 2.714730 4.049115 4.854836 6 7 8 9 10 6 C 0.000000 7 C 2.467867 0.000000 8 C 3.756373 2.833645 0.000000 9 H 3.914397 4.623057 2.685829 0.000000 10 H 3.393653 5.301655 4.602834 2.492726 0.000000 11 H 2.134411 4.595350 5.306437 4.306459 2.464407 12 H 1.089963 2.678627 4.622811 5.004152 4.306225 13 H 3.448956 1.084678 2.732190 4.982695 6.039604 14 H 4.258814 2.743133 1.087206 3.692386 5.559173 15 S 3.947665 2.392609 2.329985 4.366349 5.687693 16 O 5.158102 3.116278 3.055811 5.473771 7.028073 17 O 4.065393 3.264562 3.191761 4.426105 5.402000 18 H 2.701622 1.084168 3.891312 5.543875 5.894341 19 H 4.618906 3.895272 1.084427 2.480428 4.776690 11 12 13 14 15 11 H 0.000000 12 H 2.492216 0.000000 13 H 5.562328 3.687378 0.000000 14 H 6.028541 4.969431 2.229442 0.000000 15 S 5.726682 4.460543 2.473415 2.474680 0.000000 16 O 7.062925 5.557699 2.711341 2.710279 1.427631 17 O 5.470200 4.580206 3.688204 3.682259 1.424436 18 H 4.756424 2.471697 1.798750 3.779196 3.000918 19 H 5.916739 5.558507 3.763277 1.792382 2.925650 16 17 18 19 16 O 0.000000 17 O 2.560241 0.000000 18 H 3.612149 3.654891 0.000000 19 H 3.525903 3.560071 4.934343 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 -0.679527 0.769634 -0.605913 2 6 0 -0.650308 -0.682132 -0.671742 3 6 0 -1.779319 -1.418651 -0.110138 4 6 0 -2.845604 -0.778002 0.415144 5 6 0 -2.883093 0.671321 0.468323 6 6 0 -1.849445 1.402881 0.000478 7 6 0 0.451547 1.501413 -0.886144 8 6 0 0.507551 -1.326952 -1.049721 9 1 0 -1.732026 -2.506784 -0.151963 10 1 0 -3.700217 -1.322283 0.815953 11 1 0 -3.766234 1.139743 0.901803 12 1 0 -1.858129 2.492067 0.040703 13 1 0 1.169789 1.252575 -1.659922 14 1 0 1.176872 -0.970452 -1.828781 15 16 0 1.816742 -0.015532 0.362734 16 8 0 3.117673 0.030435 -0.223437 17 8 0 1.486905 -0.132728 1.743491 18 1 0 0.537073 2.534313 -0.567989 19 1 0 0.637563 -2.389400 -0.875698 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0099062 0.6962720 0.6491829 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.3901418385 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rwz15\Desktop\Zcomp\exercise 3\cheal pm6 opt+freq ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999720 -0.022970 -0.004806 -0.003000 Ang= -2.71 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.423790040634E-02 A.U. after 17 cycles NFock= 16 Conv=0.95D-08 -V/T= 1.0001 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000632001 0.004022470 -0.002666163 2 6 -0.000024134 -0.003404436 0.000264874 3 6 -0.005749840 -0.001493938 0.002951147 4 6 0.004242916 0.003805053 -0.001729196 5 6 0.004066031 -0.004074866 -0.001707590 6 6 -0.005554837 0.001788418 0.002619424 7 6 -0.000156697 -0.002386996 -0.001463812 8 6 0.000553134 0.000355364 -0.000091213 9 1 -0.000206472 -0.000060151 0.000003816 10 1 0.000142837 0.000121101 -0.000073239 11 1 0.000148950 -0.000129320 -0.000065325 12 1 -0.000181837 0.000056397 0.000025139 13 1 0.000311453 0.000023664 0.000415169 14 1 0.000391053 0.000585879 -0.000197596 15 16 0.000112483 0.000548667 0.001315257 16 8 0.000659018 0.000081897 -0.000006586 17 8 0.000885459 0.000062695 0.000427396 18 1 -0.000204428 0.000062138 0.000652722 19 1 -0.000067093 0.000035965 -0.000674225 ------------------------------------------------------------------- Cartesian Forces: Max 0.005749840 RMS 0.001898548 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005285167 RMS 0.000882203 Search for a saddle point. Step number 14 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 11 12 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05856 0.00526 0.00597 0.00962 0.01111 Eigenvalues --- 0.01173 0.01265 0.01646 0.01821 0.02228 Eigenvalues --- 0.02366 0.02664 0.02744 0.02920 0.02987 Eigenvalues --- 0.03478 0.03574 0.03802 0.04523 0.04650 Eigenvalues --- 0.05030 0.05096 0.05523 0.06361 0.10193 Eigenvalues --- 0.10345 0.10842 0.10907 0.11387 0.11525 Eigenvalues --- 0.14981 0.15379 0.16064 0.25675 0.25761 Eigenvalues --- 0.26164 0.26299 0.26964 0.27049 0.27680 Eigenvalues --- 0.28125 0.30676 0.37318 0.39503 0.47367 Eigenvalues --- 0.49883 0.51298 0.51962 0.53409 0.54240 Eigenvalues --- 0.70554 Eigenvectors required to have negative eigenvalues: R14 R17 D9 D12 A31 1 0.59543 0.57110 -0.23836 -0.21647 -0.17763 D22 D19 A22 A28 D10 1 0.17213 0.16557 -0.12526 -0.09553 -0.09543 RFO step: Lambda0=6.864610614D-05 Lambda=-5.00001603D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02760582 RMS(Int)= 0.00031214 Iteration 2 RMS(Cart)= 0.00038682 RMS(Int)= 0.00007999 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00007999 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74681 0.00211 0.00000 0.00983 0.00979 2.75660 R2 2.76276 -0.00188 0.00000 -0.00932 -0.00934 2.75342 R3 2.60025 -0.00126 0.00000 -0.00287 -0.00294 2.59731 R4 2.75960 -0.00206 0.00000 -0.00701 -0.00702 2.75258 R5 2.60433 -0.00167 0.00000 -0.00393 -0.00386 2.60046 R6 2.55170 0.00526 0.00000 0.00960 0.00962 2.56133 R7 2.05973 0.00007 0.00000 -0.00015 -0.00015 2.05959 R8 2.74158 -0.00159 0.00000 -0.00679 -0.00676 2.73482 R9 2.05907 0.00008 0.00000 -0.00014 -0.00014 2.05892 R10 2.55112 0.00529 0.00000 0.00971 0.00972 2.56084 R11 2.05908 0.00009 0.00000 -0.00018 -0.00018 2.05890 R12 2.05973 0.00005 0.00000 -0.00021 -0.00021 2.05952 R13 2.04974 0.00005 0.00000 0.00290 0.00290 2.05264 R14 4.52138 -0.00183 0.00000 -0.02940 -0.02938 4.49199 R15 2.04878 -0.00011 0.00000 -0.00101 -0.00101 2.04777 R16 2.05452 -0.00021 0.00000 -0.00145 -0.00145 2.05307 R17 4.40303 -0.00104 0.00000 0.04442 0.04441 4.44745 R18 2.04927 0.00010 0.00000 -0.00089 -0.00089 2.04838 R19 2.69783 -0.00062 0.00000 -0.00176 -0.00176 2.69607 R20 2.69179 -0.00015 0.00000 0.00012 0.00012 2.69191 A1 2.05723 0.00039 0.00000 0.00225 0.00230 2.05953 A2 2.10066 -0.00049 0.00000 -0.00984 -0.01015 2.09051 A3 2.10820 0.00015 0.00000 0.00986 0.01005 2.11824 A4 2.06097 0.00036 0.00000 -0.00197 -0.00200 2.05897 A5 2.09050 0.00015 0.00000 -0.00061 -0.00078 2.08972 A6 2.11652 -0.00053 0.00000 0.00091 0.00107 2.11760 A7 2.11861 0.00005 0.00000 0.00069 0.00065 2.11926 A8 2.04340 -0.00022 0.00000 0.00141 0.00143 2.04483 A9 2.12098 0.00017 0.00000 -0.00204 -0.00202 2.11896 A10 2.10440 -0.00037 0.00000 0.00018 0.00019 2.10459 A11 2.12405 0.00037 0.00000 -0.00168 -0.00168 2.12237 A12 2.05473 0.00000 0.00000 0.00149 0.00149 2.05622 A13 2.10466 -0.00040 0.00000 -0.00036 -0.00036 2.10430 A14 2.05442 0.00001 0.00000 0.00186 0.00186 2.05628 A15 2.12408 0.00040 0.00000 -0.00149 -0.00149 2.12260 A16 2.11967 -0.00002 0.00000 -0.00057 -0.00064 2.11903 A17 2.04262 -0.00017 0.00000 0.00207 0.00210 2.04473 A18 2.12072 0.00019 0.00000 -0.00150 -0.00146 2.11926 A19 2.17437 0.00010 0.00000 -0.01155 -0.01168 2.16269 A20 1.59634 -0.00008 0.00000 -0.00127 -0.00159 1.59475 A21 2.10802 -0.00007 0.00000 0.01062 0.01075 2.11877 A22 1.41930 0.00035 0.00000 0.01466 0.01491 1.43421 A23 1.95592 -0.00014 0.00000 -0.00332 -0.00337 1.95254 A24 1.98870 0.00016 0.00000 -0.00392 -0.00383 1.98487 A25 2.16559 -0.00012 0.00000 -0.00317 -0.00340 2.16219 A26 1.61327 -0.00026 0.00000 -0.00730 -0.00730 1.60597 A27 2.11194 -0.00005 0.00000 0.00335 0.00331 2.11525 A28 1.47456 -0.00022 0.00000 -0.01619 -0.01629 1.45827 A29 1.94168 0.00035 0.00000 0.00975 0.00965 1.95133 A30 1.96795 0.00002 0.00000 -0.00358 -0.00353 1.96442 A31 1.28681 0.00045 0.00000 -0.00730 -0.00750 1.27931 A32 1.86003 -0.00022 0.00000 0.01047 0.01056 1.87059 A33 2.01087 -0.00041 0.00000 -0.01449 -0.01459 1.99629 A34 1.85588 -0.00033 0.00000 0.01244 0.01252 1.86840 A35 1.99457 -0.00021 0.00000 -0.01073 -0.01086 1.98371 A36 2.22895 0.00060 0.00000 0.00491 0.00493 2.23388 D1 -0.01665 -0.00006 0.00000 0.01451 0.01448 -0.00217 D2 -2.97425 0.00012 0.00000 0.02441 0.02434 -2.94991 D3 2.92893 0.00025 0.00000 0.02857 0.02846 2.95739 D4 -0.02867 0.00043 0.00000 0.03847 0.03832 0.00965 D5 -0.01735 0.00010 0.00000 -0.00912 -0.00910 -0.02645 D6 -3.13924 0.00005 0.00000 -0.00906 -0.00905 3.13489 D7 -2.96204 -0.00013 0.00000 -0.02093 -0.02092 -2.98296 D8 0.19926 -0.00018 0.00000 -0.02087 -0.02087 0.17838 D9 0.65910 0.00003 0.00000 -0.02629 -0.02638 0.63272 D10 -0.74518 -0.00033 0.00000 -0.04430 -0.04434 -0.78952 D11 -2.82550 -0.00044 0.00000 -0.04249 -0.04245 -2.86795 D12 -2.68429 0.00037 0.00000 -0.01276 -0.01290 -2.69718 D13 2.19462 0.00001 0.00000 -0.03078 -0.03086 2.16376 D14 0.11430 -0.00010 0.00000 -0.02897 -0.02897 0.08533 D15 0.03980 -0.00002 0.00000 -0.00993 -0.00990 0.02990 D16 -3.12266 0.00008 0.00000 -0.00676 -0.00674 -3.12940 D17 2.99452 -0.00012 0.00000 -0.02016 -0.02014 2.97438 D18 -0.16793 -0.00003 0.00000 -0.01700 -0.01698 -0.18491 D19 -0.67568 0.00005 0.00000 0.00469 0.00466 -0.67102 D20 0.80764 -0.00039 0.00000 -0.01973 -0.01981 0.78784 D21 2.87593 -0.00057 0.00000 -0.02803 -0.02806 2.84787 D22 2.65589 0.00013 0.00000 0.01524 0.01520 2.67110 D23 -2.14397 -0.00031 0.00000 -0.00919 -0.00927 -2.15324 D24 -0.07568 -0.00048 0.00000 -0.01748 -0.01752 -0.09320 D25 -0.02883 0.00005 0.00000 -0.00080 -0.00078 -0.02961 D26 3.11815 0.00005 0.00000 0.00028 0.00028 3.11843 D27 3.13455 -0.00004 0.00000 -0.00415 -0.00412 3.13043 D28 -0.00166 -0.00004 0.00000 -0.00307 -0.00306 -0.00471 D29 -0.00656 0.00001 0.00000 0.00674 0.00674 0.00017 D30 3.14153 -0.00003 0.00000 0.00530 0.00529 -3.13636 D31 3.12985 0.00001 0.00000 0.00570 0.00570 3.13556 D32 -0.00524 -0.00003 0.00000 0.00426 0.00426 -0.00098 D33 0.02976 -0.00010 0.00000 -0.00157 -0.00157 0.02819 D34 -3.13242 -0.00004 0.00000 -0.00159 -0.00158 -3.13400 D35 -3.11860 -0.00006 0.00000 -0.00006 -0.00006 -3.11866 D36 0.00241 -0.00001 0.00000 -0.00008 -0.00007 0.00234 D37 0.85381 0.00041 0.00000 0.02298 0.02297 0.87678 D38 2.64521 0.00022 0.00000 0.03210 0.03208 2.67729 D39 -1.05969 0.00041 0.00000 0.03577 0.03572 -1.02397 D40 -1.32404 0.00032 0.00000 0.03559 0.03558 -1.28846 D41 0.46736 0.00013 0.00000 0.04470 0.04469 0.51205 D42 3.04564 0.00032 0.00000 0.04838 0.04834 3.09398 D43 3.03290 0.00033 0.00000 0.03312 0.03308 3.06598 D44 -1.45889 0.00014 0.00000 0.04223 0.04219 -1.41670 D45 1.11940 0.00033 0.00000 0.04590 0.04584 1.16523 D46 -0.86654 -0.00013 0.00000 -0.00708 -0.00705 -0.87359 D47 -2.66333 -0.00008 0.00000 -0.01366 -0.01363 -2.67697 D48 1.06736 -0.00039 0.00000 -0.02431 -0.02426 1.04310 D49 1.29785 -0.00022 0.00000 -0.00940 -0.00936 1.28849 D50 -0.49894 -0.00017 0.00000 -0.01598 -0.01593 -0.51488 D51 -3.05143 -0.00048 0.00000 -0.02662 -0.02657 -3.07799 D52 -3.05230 0.00006 0.00000 -0.00568 -0.00568 -3.05798 D53 1.43409 0.00012 0.00000 -0.01227 -0.01226 1.42184 D54 -1.11839 -0.00020 0.00000 -0.02291 -0.02289 -1.14128 Item Value Threshold Converged? Maximum Force 0.005285 0.000450 NO RMS Force 0.000882 0.000300 NO Maximum Displacement 0.097111 0.001800 NO RMS Displacement 0.027675 0.001200 NO Predicted change in Energy=-2.237834D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.809234 0.744983 0.421168 2 6 0 0.784788 -0.712823 0.466972 3 6 0 1.951776 -1.431489 -0.026339 4 6 0 3.045593 -0.774144 -0.483021 5 6 0 3.070370 0.672175 -0.527250 6 6 0 2.000254 1.392773 -0.112526 7 6 0 -0.341192 1.455082 0.668870 8 6 0 -0.393007 -1.367185 0.746751 9 1 0 1.914688 -2.520344 0.003199 10 1 0 3.928248 -1.308627 -0.832783 11 1 0 3.970749 1.153853 -0.907199 12 1 0 2.001141 2.482103 -0.146278 13 1 0 -1.090060 1.160377 1.398392 14 1 0 -1.121510 -1.018942 1.473633 15 16 0 -1.604261 0.007210 -0.730680 16 8 0 -2.951740 0.038848 -0.262956 17 8 0 -1.144882 -0.056950 -2.077548 18 1 0 -0.426541 2.502164 0.403164 19 1 0 -0.515020 -2.421796 0.527972 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.458731 0.000000 3 C 2.498539 1.456605 0.000000 4 C 2.850720 2.453056 1.355395 0.000000 5 C 2.453066 2.851417 2.434660 1.447207 0.000000 6 C 1.457048 2.499342 2.825993 2.434241 1.355141 7 C 1.374436 2.451205 3.751442 4.215046 3.698973 8 C 2.452069 1.376106 2.469779 3.699730 4.216283 9 H 3.472620 2.181489 1.089886 2.136485 3.436444 10 H 3.939285 3.453360 2.138198 1.089536 2.180111 11 H 3.453536 3.939946 3.396493 2.180140 1.089522 12 H 2.181793 3.473203 3.915741 3.436192 2.136406 13 H 2.175967 2.809176 4.242687 4.938188 4.610381 14 H 2.819022 2.177395 3.444590 4.610116 4.943204 15 S 2.774169 2.767738 3.900173 4.721545 4.726069 16 O 3.887361 3.880650 5.124680 6.056185 6.061086 17 O 3.271887 3.260120 3.960570 4.540591 4.550099 18 H 2.148289 3.436209 4.616762 4.855433 4.054986 19 H 3.434173 2.147978 2.715336 4.051521 4.851924 6 7 8 9 10 6 C 0.000000 7 C 2.469176 0.000000 8 C 3.752789 2.823817 0.000000 9 H 3.915763 4.619105 2.684791 0.000000 10 H 3.396101 5.302940 4.601261 2.494303 0.000000 11 H 2.138093 4.600823 5.304107 4.307659 2.463971 12 H 1.089853 2.684355 4.620223 5.005426 4.307513 13 H 3.447741 1.086212 2.701682 4.952048 6.021423 14 H 4.251785 2.716125 1.086438 3.692545 5.559095 15 S 3.910809 2.377061 2.353487 4.394327 5.687751 16 O 5.135950 3.112713 3.089264 5.504764 7.033821 17 O 3.981820 3.236507 3.202921 4.445086 5.371479 18 H 2.717722 1.083635 3.884719 5.555800 5.917253 19 H 4.613868 3.883330 1.083954 2.487686 4.778434 11 12 13 14 15 11 H 0.000000 12 H 2.494516 0.000000 13 H 5.561257 3.699795 0.000000 14 H 6.026649 4.963101 2.180844 0.000000 15 S 5.694443 4.411977 2.475306 2.478917 0.000000 16 O 7.041246 5.523960 2.735645 2.735763 1.426698 17 O 5.385670 4.480408 3.683347 3.679248 1.424500 18 H 4.782380 2.489162 1.797534 3.745273 2.982855 19 H 5.913299 5.552828 3.730987 1.797250 2.944609 16 17 18 19 16 O 0.000000 17 O 2.562549 0.000000 18 H 3.590024 3.635796 0.000000 19 H 3.552174 3.574628 4.926336 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 -0.665078 0.742592 -0.635539 2 6 0 -0.657507 -0.715925 -0.659355 3 6 0 -1.796378 -1.414575 -0.079219 4 6 0 -2.851601 -0.738788 0.437417 5 6 0 -2.859716 0.708222 0.459868 6 6 0 -1.812330 1.411036 -0.035552 7 6 0 0.473297 1.436645 -0.969404 8 6 0 0.493144 -1.386877 -1.005034 9 1 0 -1.771628 -2.504085 -0.093575 10 1 0 -3.714437 -1.258495 0.852758 11 1 0 -3.728626 1.205152 0.890117 12 1 0 -1.800678 2.500706 -0.019368 13 1 0 1.169869 1.122845 -1.741527 14 1 0 1.175662 -1.057586 -1.783548 15 16 0 1.811678 -0.002623 0.367630 16 8 0 3.125812 0.007616 -0.187722 17 8 0 1.441056 -0.041128 1.742533 18 1 0 0.585812 2.486753 -0.726756 19 1 0 0.619246 -2.439206 -0.777748 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0062065 0.6993524 0.6532950 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.6102687043 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rwz15\Desktop\Zcomp\exercise 3\cheal pm6 opt+freq ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999762 0.021463 0.001742 0.003543 Ang= 2.50 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.403393867595E-02 A.U. after 17 cycles NFock= 16 Conv=0.26D-08 -V/T= 1.0001 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000167602 0.000309360 -0.000149860 2 6 -0.000629111 -0.000401678 -0.001375525 3 6 0.000320554 -0.000052025 0.000214123 4 6 -0.000151039 -0.000359984 -0.000009658 5 6 -0.000020944 0.000261228 0.000048358 6 6 0.000265476 0.000090631 0.000406474 7 6 -0.000732360 -0.000767046 -0.000021051 8 6 -0.000137391 0.000550963 0.000036917 9 1 0.000020313 -0.000019703 0.000040285 10 1 0.000000489 -0.000010694 -0.000015693 11 1 -0.000007417 0.000006423 -0.000049547 12 1 -0.000037349 0.000019800 -0.000055465 13 1 0.000108930 0.000483566 0.000203327 14 1 -0.000028996 -0.000028022 -0.000113002 15 16 0.000090099 -0.000065766 0.000345874 16 8 0.000473116 0.000078694 0.000200542 17 8 0.000443069 0.000123251 0.000377559 18 1 0.000018911 -0.000131222 -0.000239333 19 1 0.000171251 -0.000087776 0.000155675 ------------------------------------------------------------------- Cartesian Forces: Max 0.001375525 RMS 0.000320834 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000814859 RMS 0.000180657 Search for a saddle point. Step number 15 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 11 12 13 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05278 0.00477 0.00763 0.00989 0.01107 Eigenvalues --- 0.01177 0.01269 0.01643 0.01886 0.02253 Eigenvalues --- 0.02347 0.02664 0.02746 0.02934 0.03011 Eigenvalues --- 0.03478 0.03575 0.03798 0.04525 0.04640 Eigenvalues --- 0.04996 0.05082 0.05497 0.06235 0.10163 Eigenvalues --- 0.10397 0.10907 0.10930 0.11400 0.11520 Eigenvalues --- 0.14983 0.15391 0.16065 0.25676 0.25761 Eigenvalues --- 0.26165 0.26310 0.26969 0.27045 0.27688 Eigenvalues --- 0.28125 0.31245 0.37287 0.39508 0.47788 Eigenvalues --- 0.49884 0.51314 0.51959 0.53427 0.54243 Eigenvalues --- 0.70821 Eigenvectors required to have negative eigenvalues: R14 R17 D9 D12 D19 1 0.60791 0.55751 -0.21888 -0.20540 0.20213 D22 A31 A22 D20 A28 1 0.18860 -0.17693 -0.12033 0.09943 -0.09584 RFO step: Lambda0=1.850143796D-05 Lambda=-4.97994990D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00773925 RMS(Int)= 0.00004286 Iteration 2 RMS(Cart)= 0.00004596 RMS(Int)= 0.00001288 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001288 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75660 0.00031 0.00000 0.00021 0.00021 2.75681 R2 2.75342 0.00008 0.00000 0.00079 0.00079 2.75421 R3 2.59731 0.00000 0.00000 -0.00021 -0.00021 2.59710 R4 2.75258 0.00013 0.00000 0.00094 0.00093 2.75352 R5 2.60046 -0.00029 0.00000 -0.00230 -0.00230 2.59816 R6 2.56133 -0.00015 0.00000 -0.00112 -0.00112 2.56020 R7 2.05959 0.00002 0.00000 0.00009 0.00009 2.05967 R8 2.73482 0.00031 0.00000 0.00164 0.00164 2.73646 R9 2.05892 0.00001 0.00000 0.00001 0.00001 2.05894 R10 2.56084 0.00001 0.00000 -0.00070 -0.00070 2.56015 R11 2.05890 0.00001 0.00000 0.00002 0.00002 2.05892 R12 2.05952 0.00002 0.00000 0.00012 0.00012 2.05965 R13 2.05264 -0.00007 0.00000 -0.00062 -0.00062 2.05202 R14 4.49199 -0.00081 0.00000 -0.00029 -0.00028 4.49172 R15 2.04777 -0.00007 0.00000 0.00029 0.00029 2.04806 R16 2.05307 -0.00007 0.00000 -0.00084 -0.00084 2.05223 R17 4.44745 -0.00064 0.00000 0.01745 0.01744 4.46488 R18 2.04838 0.00003 0.00000 -0.00032 -0.00032 2.04806 R19 2.69607 -0.00038 0.00000 -0.00151 -0.00151 2.69456 R20 2.69191 -0.00022 0.00000 -0.00070 -0.00070 2.69122 A1 2.05953 -0.00008 0.00000 -0.00069 -0.00068 2.05885 A2 2.09051 0.00009 0.00000 -0.00050 -0.00052 2.08999 A3 2.11824 0.00000 0.00000 0.00075 0.00076 2.11900 A4 2.05897 0.00006 0.00000 0.00083 0.00083 2.05979 A5 2.08972 0.00004 0.00000 -0.00126 -0.00131 2.08841 A6 2.11760 -0.00006 0.00000 0.00215 0.00216 2.11976 A7 2.11926 -0.00002 0.00000 -0.00040 -0.00040 2.11886 A8 2.04483 0.00002 0.00000 -0.00022 -0.00022 2.04460 A9 2.11896 0.00001 0.00000 0.00062 0.00062 2.11957 A10 2.10459 0.00001 0.00000 -0.00003 -0.00003 2.10456 A11 2.12237 -0.00001 0.00000 0.00037 0.00037 2.12273 A12 2.05622 0.00000 0.00000 -0.00033 -0.00033 2.05588 A13 2.10430 0.00005 0.00000 0.00033 0.00033 2.10462 A14 2.05628 -0.00002 0.00000 -0.00046 -0.00046 2.05581 A15 2.12260 -0.00003 0.00000 0.00014 0.00014 2.12273 A16 2.11903 -0.00001 0.00000 0.00007 0.00006 2.11909 A17 2.04473 -0.00001 0.00000 -0.00033 -0.00033 2.04439 A18 2.11926 0.00002 0.00000 0.00031 0.00032 2.11957 A19 2.16269 0.00019 0.00000 0.00333 0.00332 2.16601 A20 1.59475 -0.00036 0.00000 -0.00189 -0.00191 1.59284 A21 2.11877 -0.00005 0.00000 -0.00143 -0.00144 2.11733 A22 1.43421 0.00036 0.00000 0.00672 0.00674 1.44095 A23 1.95254 -0.00013 0.00000 -0.00142 -0.00141 1.95113 A24 1.98487 0.00008 0.00000 -0.00496 -0.00497 1.97989 A25 2.16219 0.00014 0.00000 0.00056 0.00050 2.16269 A26 1.60597 -0.00035 0.00000 -0.00740 -0.00741 1.59856 A27 2.11525 -0.00011 0.00000 0.00114 0.00115 2.11640 A28 1.45827 0.00007 0.00000 -0.00617 -0.00617 1.45211 A29 1.95133 -0.00002 0.00000 0.00139 0.00140 1.95273 A30 1.96442 0.00032 0.00000 0.00540 0.00542 1.96984 A31 1.27931 0.00037 0.00000 -0.00425 -0.00428 1.27503 A32 1.87059 -0.00024 0.00000 0.00187 0.00188 1.87247 A33 1.99629 -0.00027 0.00000 -0.00778 -0.00781 1.98847 A34 1.86840 -0.00011 0.00000 0.00286 0.00287 1.87127 A35 1.98371 -0.00028 0.00000 -0.00584 -0.00588 1.97783 A36 2.23388 0.00046 0.00000 0.00755 0.00756 2.24144 D1 -0.00217 0.00006 0.00000 0.00372 0.00371 0.00155 D2 -2.94991 -0.00014 0.00000 -0.00627 -0.00627 -2.95618 D3 2.95739 0.00011 0.00000 0.00112 0.00111 2.95850 D4 0.00965 -0.00010 0.00000 -0.00887 -0.00888 0.00077 D5 -0.02645 0.00003 0.00000 -0.00082 -0.00081 -0.02727 D6 3.13489 -0.00003 0.00000 -0.00342 -0.00342 3.13148 D7 -2.98296 -0.00002 0.00000 0.00197 0.00198 -2.98098 D8 0.17838 -0.00009 0.00000 -0.00063 -0.00062 0.17776 D9 0.63272 0.00020 0.00000 0.00290 0.00289 0.63561 D10 -0.78952 0.00002 0.00000 -0.00369 -0.00371 -0.79323 D11 -2.86795 0.00020 0.00000 0.00427 0.00426 -2.86369 D12 -2.69718 0.00024 0.00000 0.00004 0.00004 -2.69715 D13 2.16376 0.00006 0.00000 -0.00654 -0.00657 2.15720 D14 0.08533 0.00024 0.00000 0.00141 0.00140 0.08674 D15 0.02990 -0.00012 0.00000 -0.00496 -0.00496 0.02494 D16 -3.12940 -0.00010 0.00000 -0.00535 -0.00535 -3.13474 D17 2.97438 0.00009 0.00000 0.00480 0.00481 2.97920 D18 -0.18491 0.00012 0.00000 0.00441 0.00442 -0.18049 D19 -0.67102 0.00021 0.00000 0.02314 0.02315 -0.64787 D20 0.78784 0.00006 0.00000 0.01072 0.01070 0.79854 D21 2.84787 0.00017 0.00000 0.01253 0.01252 2.86040 D22 2.67110 -0.00001 0.00000 0.01298 0.01298 2.68407 D23 -2.15324 -0.00016 0.00000 0.00055 0.00053 -2.15271 D24 -0.09320 -0.00005 0.00000 0.00236 0.00235 -0.09085 D25 -0.02961 0.00009 0.00000 0.00313 0.00313 -0.02648 D26 3.11843 0.00006 0.00000 0.00114 0.00114 3.11957 D27 3.13043 0.00007 0.00000 0.00354 0.00355 3.13398 D28 -0.00471 0.00003 0.00000 0.00156 0.00156 -0.00315 D29 0.00017 0.00000 0.00000 0.00000 -0.00001 0.00017 D30 -3.13636 0.00000 0.00000 0.00036 0.00036 -3.13600 D31 3.13556 0.00004 0.00000 0.00191 0.00191 3.13747 D32 -0.00098 0.00003 0.00000 0.00228 0.00228 0.00131 D33 0.02819 -0.00007 0.00000 -0.00111 -0.00111 0.02707 D34 -3.13400 0.00000 0.00000 0.00159 0.00159 -3.13241 D35 -3.11866 -0.00006 0.00000 -0.00150 -0.00150 -3.12016 D36 0.00234 0.00000 0.00000 0.00120 0.00120 0.00354 D37 0.87678 0.00009 0.00000 0.00556 0.00556 0.88234 D38 2.67729 0.00012 0.00000 0.00714 0.00714 2.68442 D39 -1.02397 0.00022 0.00000 0.01238 0.01236 -1.01161 D40 -1.28846 -0.00014 0.00000 0.00235 0.00235 -1.28610 D41 0.51205 -0.00010 0.00000 0.00393 0.00393 0.51598 D42 3.09398 0.00000 0.00000 0.00917 0.00915 3.10313 D43 3.06598 -0.00014 0.00000 0.00118 0.00119 3.06717 D44 -1.41670 -0.00011 0.00000 0.00276 0.00276 -1.41393 D45 1.16523 -0.00001 0.00000 0.00800 0.00799 1.17322 D46 -0.87359 -0.00020 0.00000 -0.00898 -0.00900 -0.88259 D47 -2.67697 -0.00005 0.00000 -0.00927 -0.00929 -2.68625 D48 1.04310 -0.00033 0.00000 -0.01815 -0.01815 1.02495 D49 1.28849 -0.00002 0.00000 -0.00738 -0.00737 1.28113 D50 -0.51488 0.00013 0.00000 -0.00768 -0.00766 -0.52253 D51 -3.07799 -0.00014 0.00000 -0.01655 -0.01652 -3.09451 D52 -3.05798 0.00000 0.00000 -0.00814 -0.00815 -3.06613 D53 1.42184 0.00015 0.00000 -0.00844 -0.00844 1.41340 D54 -1.14128 -0.00012 0.00000 -0.01731 -0.01730 -1.15858 Item Value Threshold Converged? Maximum Force 0.000815 0.000450 NO RMS Force 0.000181 0.000300 YES Maximum Displacement 0.047246 0.001800 NO RMS Displacement 0.007757 0.001200 NO Predicted change in Energy=-1.574401D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.807665 0.743154 0.424145 2 6 0 0.783628 -0.714893 0.465836 3 6 0 1.950961 -1.433113 -0.028770 4 6 0 3.042391 -0.774927 -0.488180 5 6 0 3.066226 0.672324 -0.530776 6 6 0 1.997627 1.392000 -0.111767 7 6 0 -0.343074 1.451568 0.674584 8 6 0 -0.391288 -1.367935 0.754664 9 1 0 1.915187 -2.521996 0.002903 10 1 0 3.925024 -1.308145 -0.839953 11 1 0 3.965125 1.154507 -0.913607 12 1 0 1.997238 2.481393 -0.145582 13 1 0 -1.091788 1.158495 1.404434 14 1 0 -1.122199 -1.010453 1.473941 15 16 0 -1.600293 0.009760 -0.736199 16 8 0 -2.950781 0.042312 -0.279783 17 8 0 -1.119881 -0.051041 -2.075473 18 1 0 -0.429342 2.498477 0.407870 19 1 0 -0.513798 -2.424217 0.545256 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.458841 0.000000 3 C 2.499679 1.457100 0.000000 4 C 2.851475 2.452705 1.354801 0.000000 5 C 2.453159 2.850940 2.434890 1.448074 0.000000 6 C 1.457468 2.499283 2.826716 2.434911 1.354772 7 C 1.374326 2.450834 3.752158 4.215528 3.699114 8 C 2.450189 1.374887 2.470657 3.699523 4.215379 9 H 3.473507 2.181823 1.089931 2.136353 3.437060 10 H 3.940012 3.453317 2.137887 1.089544 2.180683 11 H 3.453744 3.939472 3.396406 2.180629 1.089532 12 H 2.182006 3.473172 3.916522 3.437054 2.136315 13 H 2.177474 2.812069 4.246036 4.940804 4.611993 14 H 2.810976 2.176191 3.446896 4.609686 4.938981 15 S 2.771738 2.766422 3.897915 4.715058 4.717796 16 O 3.887494 3.882669 5.125130 6.052224 6.055104 17 O 3.254884 3.243810 3.940709 4.513094 4.520270 18 H 2.147466 3.435172 4.616697 4.854999 4.053997 19 H 3.434118 2.147419 2.717872 4.053964 4.854171 6 7 8 9 10 6 C 0.000000 7 C 2.469975 0.000000 8 C 3.751647 2.821052 0.000000 9 H 3.916543 4.619536 2.686415 0.000000 10 H 3.396453 5.303442 4.601839 2.494651 0.000000 11 H 2.137850 4.601215 5.303223 4.308006 2.464079 12 H 1.089918 2.685195 4.618747 5.006264 4.308028 13 H 3.449329 1.085884 2.701065 4.955017 6.024117 14 H 4.244945 2.703249 1.085995 3.697895 5.560322 15 S 3.904553 2.376914 2.362713 4.394845 5.681265 16 O 5.131922 3.113993 3.099981 5.507561 7.029524 17 O 3.956938 3.228634 3.205423 4.431355 5.343958 18 H 2.717442 1.083788 3.882121 5.555715 5.916750 19 H 4.615457 3.881698 1.083786 2.490717 4.782003 11 12 13 14 15 11 H 0.000000 12 H 2.494608 0.000000 13 H 5.562886 3.700634 0.000000 14 H 6.022317 4.954466 2.170274 0.000000 15 S 5.684699 4.404547 2.482031 2.480752 0.000000 16 O 7.033382 5.518153 2.745598 2.743642 1.425900 17 O 5.353556 4.455797 3.684226 3.676795 1.424130 18 H 4.781621 2.488954 1.796532 3.732178 2.978882 19 H 5.915767 5.554059 3.729354 1.797592 2.957507 16 17 18 19 16 O 0.000000 17 O 2.566205 0.000000 18 H 3.586540 3.625449 0.000000 19 H 3.564175 3.587133 4.925335 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 -0.660693 0.739093 -0.642926 2 6 0 -0.655501 -0.719661 -0.657992 3 6 0 -1.795752 -1.414248 -0.074454 4 6 0 -2.847416 -0.734350 0.442488 5 6 0 -2.852466 0.713625 0.458652 6 6 0 -1.805760 1.412276 -0.043044 7 6 0 0.478893 1.428599 -0.981591 8 6 0 0.490699 -1.392282 -1.010299 9 1 0 -1.774125 -2.503887 -0.087406 10 1 0 -3.710918 -1.250112 0.861366 11 1 0 -3.718980 1.213788 0.890010 12 1 0 -1.791158 2.502023 -0.030326 13 1 0 1.174897 1.112917 -1.752997 14 1 0 1.176797 -1.057156 -1.782532 15 16 0 1.809903 -0.002144 0.371593 16 8 0 3.127855 0.005407 -0.172592 17 8 0 1.417646 -0.032255 1.740306 18 1 0 0.593979 2.479130 -0.741305 19 1 0 0.615027 -2.445929 -0.789023 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0028089 0.7011197 0.6553417 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.7131967659 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rwz15\Desktop\Zcomp\exercise 3\cheal pm6 opt+freq ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.002102 0.000924 0.000528 Ang= 0.27 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.401499476180E-02 A.U. after 14 cycles NFock= 13 Conv=0.76D-08 -V/T= 1.0001 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000643877 0.001044099 -0.000445124 2 6 -0.000601639 -0.000930290 -0.000239534 3 6 0.000008563 -0.000195474 0.000216104 4 6 0.000137893 0.000040939 0.000033970 5 6 0.000047150 -0.000019686 -0.000064404 6 6 0.000035947 0.000208126 0.000259985 7 6 0.000393330 -0.000044794 0.000066848 8 6 0.000492460 -0.000089195 0.000134434 9 1 -0.000027860 0.000011700 -0.000035824 10 1 -0.000010542 0.000018140 -0.000042159 11 1 -0.000001191 -0.000015445 -0.000019923 12 1 0.000008115 -0.000010006 0.000026219 13 1 0.000021712 0.000109978 -0.000013302 14 1 -0.000184323 -0.000134118 -0.000025129 15 16 -0.000125258 -0.000064096 -0.000093097 16 8 0.000200099 0.000061837 0.000121304 17 8 0.000103768 0.000119435 0.000139023 18 1 0.000075391 -0.000043837 -0.000082984 19 1 0.000070261 -0.000067314 0.000063591 ------------------------------------------------------------------- Cartesian Forces: Max 0.001044099 RMS 0.000260694 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001012572 RMS 0.000149104 Search for a saddle point. Step number 16 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 11 12 13 14 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04889 0.00541 0.00723 0.00966 0.01096 Eigenvalues --- 0.01177 0.01269 0.01590 0.01915 0.02193 Eigenvalues --- 0.02367 0.02652 0.02747 0.02932 0.03004 Eigenvalues --- 0.03489 0.03570 0.03808 0.04325 0.04623 Eigenvalues --- 0.04678 0.05061 0.05457 0.06070 0.10150 Eigenvalues --- 0.10412 0.10852 0.10907 0.11407 0.11519 Eigenvalues --- 0.14986 0.15392 0.16081 0.25676 0.25761 Eigenvalues --- 0.26165 0.26315 0.26967 0.27046 0.27691 Eigenvalues --- 0.28125 0.31594 0.37255 0.39422 0.47998 Eigenvalues --- 0.49884 0.51304 0.51962 0.53429 0.54244 Eigenvalues --- 0.70981 Eigenvectors required to have negative eigenvalues: R14 R17 D9 D19 D12 1 0.60467 0.55900 -0.22228 0.21476 -0.19916 D22 A31 A22 D20 A28 1 0.19401 -0.16225 -0.11688 0.09847 -0.09689 RFO step: Lambda0=4.478138460D-08 Lambda=-2.23870561D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00529770 RMS(Int)= 0.00001712 Iteration 2 RMS(Cart)= 0.00001865 RMS(Int)= 0.00000694 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000694 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75681 0.00101 0.00000 0.00281 0.00281 2.75962 R2 2.75421 0.00002 0.00000 -0.00054 -0.00054 2.75368 R3 2.59710 -0.00052 0.00000 -0.00097 -0.00097 2.59613 R4 2.75352 0.00005 0.00000 -0.00009 -0.00009 2.75343 R5 2.59816 -0.00033 0.00000 -0.00115 -0.00114 2.59702 R6 2.56020 0.00018 0.00000 0.00039 0.00039 2.56059 R7 2.05967 -0.00001 0.00000 -0.00003 -0.00003 2.05964 R8 2.73646 0.00009 0.00000 -0.00045 -0.00045 2.73602 R9 2.05894 0.00000 0.00000 -0.00003 -0.00003 2.05891 R10 2.56015 0.00013 0.00000 0.00032 0.00032 2.56046 R11 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R12 2.05965 -0.00001 0.00000 -0.00001 -0.00001 2.05963 R13 2.05202 -0.00005 0.00000 0.00002 0.00002 2.05204 R14 4.49172 -0.00007 0.00000 -0.01301 -0.01302 4.47870 R15 2.04806 -0.00003 0.00000 0.00011 0.00011 2.04817 R16 2.05223 0.00006 0.00000 -0.00011 -0.00011 2.05212 R17 4.46488 0.00010 0.00000 0.01307 0.01308 4.47796 R18 2.04806 0.00005 0.00000 -0.00016 -0.00016 2.04790 R19 2.69456 -0.00015 0.00000 -0.00089 -0.00089 2.69367 R20 2.69122 -0.00010 0.00000 -0.00051 -0.00051 2.69070 A1 2.05885 -0.00004 0.00000 -0.00003 -0.00004 2.05881 A2 2.08999 0.00013 0.00000 0.00136 0.00136 2.09134 A3 2.11900 -0.00008 0.00000 -0.00058 -0.00058 2.11842 A4 2.05979 -0.00011 0.00000 -0.00082 -0.00082 2.05897 A5 2.08841 0.00018 0.00000 0.00300 0.00300 2.09141 A6 2.11976 -0.00007 0.00000 -0.00137 -0.00138 2.11838 A7 2.11886 -0.00002 0.00000 0.00047 0.00047 2.11933 A8 2.04460 0.00000 0.00000 -0.00031 -0.00031 2.04430 A9 2.11957 0.00002 0.00000 -0.00014 -0.00015 2.11943 A10 2.10456 0.00010 0.00000 0.00015 0.00014 2.10470 A11 2.12273 -0.00003 0.00000 0.00010 0.00010 2.12283 A12 2.05588 -0.00007 0.00000 -0.00024 -0.00024 2.05564 A13 2.10462 0.00010 0.00000 0.00010 0.00010 2.10472 A14 2.05581 -0.00007 0.00000 -0.00020 -0.00020 2.05562 A15 2.12273 -0.00003 0.00000 0.00010 0.00010 2.12283 A16 2.11909 -0.00003 0.00000 0.00026 0.00026 2.11934 A17 2.04439 0.00001 0.00000 -0.00007 -0.00007 2.04432 A18 2.11957 0.00002 0.00000 -0.00016 -0.00016 2.11941 A19 2.16601 0.00002 0.00000 -0.00083 -0.00083 2.16518 A20 1.59284 -0.00028 0.00000 -0.00117 -0.00118 1.59167 A21 2.11733 0.00002 0.00000 0.00039 0.00039 2.11772 A22 1.44095 0.00010 0.00000 0.00395 0.00394 1.44490 A23 1.95113 -0.00002 0.00000 0.00004 0.00004 1.95117 A24 1.97989 0.00015 0.00000 -0.00158 -0.00158 1.97831 A25 2.16269 0.00006 0.00000 0.00038 0.00034 2.16302 A26 1.59856 -0.00037 0.00000 -0.00622 -0.00621 1.59235 A27 2.11640 0.00005 0.00000 0.00163 0.00163 2.11803 A28 1.45211 0.00006 0.00000 -0.00639 -0.00638 1.44573 A29 1.95273 -0.00008 0.00000 0.00032 0.00032 1.95305 A30 1.96984 0.00027 0.00000 0.00623 0.00622 1.97606 A31 1.27503 0.00036 0.00000 0.00324 0.00323 1.27826 A32 1.87247 -0.00007 0.00000 0.00237 0.00236 1.87484 A33 1.98847 -0.00024 0.00000 -0.01006 -0.01007 1.97841 A34 1.87127 -0.00008 0.00000 0.00172 0.00172 1.87299 A35 1.97783 -0.00012 0.00000 -0.00404 -0.00404 1.97379 A36 2.24144 0.00021 0.00000 0.00554 0.00553 2.24697 D1 0.00155 -0.00002 0.00000 0.00193 0.00193 0.00348 D2 -2.95618 -0.00008 0.00000 -0.00278 -0.00278 -2.95896 D3 2.95850 0.00007 0.00000 0.00633 0.00634 2.96483 D4 0.00077 0.00001 0.00000 0.00161 0.00162 0.00239 D5 -0.02727 0.00006 0.00000 0.00157 0.00157 -0.02570 D6 3.13148 0.00005 0.00000 0.00026 0.00026 3.13174 D7 -2.98098 -0.00005 0.00000 -0.00312 -0.00313 -2.98411 D8 0.17776 -0.00006 0.00000 -0.00443 -0.00443 0.17333 D9 0.63561 -0.00004 0.00000 0.00033 0.00033 0.63594 D10 -0.79323 0.00003 0.00000 -0.00371 -0.00370 -0.79693 D11 -2.86369 0.00004 0.00000 -0.00108 -0.00108 -2.86477 D12 -2.69715 0.00006 0.00000 0.00495 0.00495 -2.69219 D13 2.15720 0.00013 0.00000 0.00091 0.00092 2.15812 D14 0.08674 0.00013 0.00000 0.00354 0.00354 0.09028 D15 0.02494 -0.00003 0.00000 -0.00372 -0.00372 0.02123 D16 -3.13474 0.00000 0.00000 -0.00292 -0.00292 -3.13766 D17 2.97920 0.00006 0.00000 0.00157 0.00156 2.98076 D18 -0.18049 0.00009 0.00000 0.00237 0.00236 -0.17813 D19 -0.64787 0.00009 0.00000 0.00752 0.00752 -0.64035 D20 0.79854 -0.00009 0.00000 -0.00440 -0.00439 0.79415 D21 2.86040 0.00001 0.00000 -0.00058 -0.00058 2.85982 D22 2.68407 0.00003 0.00000 0.00256 0.00256 2.68663 D23 -2.15271 -0.00014 0.00000 -0.00936 -0.00935 -2.16206 D24 -0.09085 -0.00005 0.00000 -0.00554 -0.00554 -0.09639 D25 -0.02648 0.00003 0.00000 0.00200 0.00200 -0.02448 D26 3.11957 0.00004 0.00000 0.00180 0.00180 3.12137 D27 3.13398 0.00000 0.00000 0.00117 0.00117 3.13515 D28 -0.00315 0.00001 0.00000 0.00097 0.00097 -0.00218 D29 0.00017 0.00001 0.00000 0.00163 0.00163 0.00180 D30 -3.13600 -0.00001 0.00000 0.00113 0.00113 -3.13487 D31 3.13747 0.00000 0.00000 0.00182 0.00182 3.13929 D32 0.00131 -0.00002 0.00000 0.00132 0.00132 0.00262 D33 0.02707 -0.00006 0.00000 -0.00341 -0.00341 0.02366 D34 -3.13241 -0.00004 0.00000 -0.00204 -0.00205 -3.13446 D35 -3.12016 -0.00004 0.00000 -0.00288 -0.00288 -3.12304 D36 0.00354 -0.00002 0.00000 -0.00152 -0.00152 0.00202 D37 0.88234 0.00002 0.00000 0.00015 0.00014 0.88248 D38 2.68442 0.00004 0.00000 0.00223 0.00223 2.68665 D39 -1.01161 -0.00003 0.00000 0.00170 0.00170 -1.00991 D40 -1.28610 -0.00003 0.00000 0.00106 0.00106 -1.28504 D41 0.51598 -0.00001 0.00000 0.00315 0.00315 0.51913 D42 3.10313 -0.00008 0.00000 0.00262 0.00262 3.10575 D43 3.06717 -0.00006 0.00000 -0.00057 -0.00057 3.06660 D44 -1.41393 -0.00004 0.00000 0.00151 0.00151 -1.41242 D45 1.17322 -0.00010 0.00000 0.00098 0.00098 1.17421 D46 -0.88259 0.00005 0.00000 0.00110 0.00108 -0.88151 D47 -2.68625 0.00002 0.00000 -0.00183 -0.00185 -2.68810 D48 1.02495 -0.00007 0.00000 -0.00817 -0.00818 1.01677 D49 1.28113 0.00015 0.00000 0.00256 0.00258 1.28370 D50 -0.52253 0.00013 0.00000 -0.00037 -0.00035 -0.52289 D51 -3.09451 0.00003 0.00000 -0.00671 -0.00669 -3.10120 D52 -3.06613 0.00010 0.00000 0.00052 0.00052 -3.06561 D53 1.41340 0.00007 0.00000 -0.00241 -0.00241 1.41099 D54 -1.15858 -0.00003 0.00000 -0.00875 -0.00875 -1.16733 Item Value Threshold Converged? Maximum Force 0.001013 0.000450 NO RMS Force 0.000149 0.000300 YES Maximum Displacement 0.028554 0.001800 NO RMS Displacement 0.005297 0.001200 NO Predicted change in Energy=-1.119833D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.804599 0.742031 0.420601 2 6 0 0.781759 -0.717465 0.464330 3 6 0 1.951720 -1.434241 -0.026010 4 6 0 3.042192 -0.775182 -0.487048 5 6 0 3.063585 0.671751 -0.533533 6 6 0 1.994352 1.390995 -0.114858 7 6 0 -0.344466 1.451258 0.673606 8 6 0 -0.389689 -1.374378 0.755576 9 1 0 1.918485 -2.523069 0.009476 10 1 0 3.925960 -1.307611 -0.837116 11 1 0 3.961409 1.154200 -0.918548 12 1 0 1.993118 2.480341 -0.149931 13 1 0 -1.090299 1.159232 1.406829 14 1 0 -1.123945 -1.016010 1.470905 15 16 0 -1.599522 0.015815 -0.733997 16 8 0 -2.950674 0.048413 -0.281039 17 8 0 -1.108420 -0.035931 -2.069481 18 1 0 -0.431050 2.498106 0.406521 19 1 0 -0.510483 -2.430987 0.547258 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.460330 0.000000 3 C 2.500301 1.457055 0.000000 4 C 2.851768 2.453163 1.355007 0.000000 5 C 2.453229 2.851733 2.434959 1.447838 0.000000 6 C 1.457183 2.500289 2.826954 2.434916 1.354939 7 C 1.373813 2.452659 3.753403 4.215875 3.698598 8 C 2.453105 1.374282 2.469141 3.698778 4.215869 9 H 3.474283 2.181569 1.089913 2.136437 3.437003 10 H 3.940277 3.453699 2.138119 1.089530 2.180304 11 H 3.453788 3.940261 3.396395 2.180291 1.089532 12 H 2.181698 3.474287 3.916762 3.436951 2.136363 13 H 2.176543 2.813343 4.246529 4.940264 4.610575 14 H 2.813028 2.175782 3.446067 4.609584 4.939809 15 S 2.764107 2.764812 3.900670 4.715100 4.713280 16 O 3.882716 3.882422 5.128038 6.052701 6.051745 17 O 3.235023 3.233800 3.936432 4.503128 4.501731 18 H 2.147283 3.437171 4.618228 4.855542 4.053609 19 H 3.437081 2.147772 2.717459 4.053761 4.854797 6 7 8 9 10 6 C 0.000000 7 C 2.468881 0.000000 8 C 3.753478 2.827187 0.000000 9 H 3.916773 4.621394 2.683993 0.000000 10 H 3.396357 5.303789 4.600647 2.494797 0.000000 11 H 2.138060 4.600408 5.303626 4.307792 2.463412 12 H 1.089911 2.683565 4.621318 5.006505 4.307747 13 H 3.447364 1.085893 2.708167 4.956280 6.023576 14 H 4.246421 2.707524 1.085934 3.696400 5.559994 15 S 3.897485 2.370023 2.369634 4.401710 5.682697 16 O 5.126737 3.109927 3.107660 5.514130 7.031083 17 O 3.934954 3.212457 3.207641 4.435095 5.336748 18 H 2.716635 1.083846 3.888404 5.557891 5.917234 19 H 4.617374 3.887846 1.083701 2.489493 4.781265 11 12 13 14 15 11 H 0.000000 12 H 2.494713 0.000000 13 H 5.561219 3.698147 0.000000 14 H 6.023298 4.956577 2.176446 0.000000 15 S 5.679255 4.395690 2.479889 2.480409 0.000000 16 O 7.028945 5.511129 2.746600 2.745769 1.425428 17 O 5.333312 4.431234 3.676067 3.673571 1.423859 18 H 4.780752 2.487277 1.796610 3.736580 2.971175 19 H 5.916077 5.556549 3.736940 1.797670 2.968916 16 17 18 19 16 O 0.000000 17 O 2.568956 0.000000 18 H 3.580815 3.607042 0.000000 19 H 3.576036 3.597380 4.931741 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 -0.654188 0.730091 -0.648784 2 6 0 -0.654276 -0.730239 -0.648261 3 6 0 -1.799967 -1.413345 -0.061944 4 6 0 -2.849316 -0.723556 0.447076 5 6 0 -2.847780 0.724278 0.449603 6 6 0 -1.797949 1.413606 -0.058867 7 6 0 0.485834 1.413172 -0.996796 8 6 0 0.486839 -1.414013 -0.993166 9 1 0 -1.784057 -2.503136 -0.065446 10 1 0 -3.715936 -1.231173 0.869414 11 1 0 -3.712223 1.232228 0.875990 12 1 0 -1.779484 2.503361 -0.057997 13 1 0 1.178807 1.087374 -1.766736 14 1 0 1.178351 -1.089071 -1.764838 15 16 0 1.809099 0.001477 0.371817 16 8 0 3.128590 -0.000911 -0.167426 17 8 0 1.404371 -0.002055 1.736938 18 1 0 0.603824 2.466140 -0.768634 19 1 0 0.606264 -2.465593 -0.760089 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0038674 0.7025425 0.6560127 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.7985112905 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rwz15\Desktop\Zcomp\exercise 3\cheal pm6 opt+freq ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999977 0.006625 0.000626 0.000870 Ang= 0.77 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.400785061959E-02 A.U. after 16 cycles NFock= 15 Conv=0.29D-08 -V/T= 1.0001 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000049975 0.000003407 0.000019652 2 6 -0.000293120 -0.000260813 0.000039790 3 6 0.000337533 -0.000076450 -0.000156616 4 6 -0.000122052 -0.000252338 0.000107580 5 6 -0.000088195 0.000226765 0.000022126 6 6 0.000253826 0.000076081 -0.000117397 7 6 0.000002902 -0.000015772 0.000319883 8 6 0.000298940 0.000516640 0.000248346 9 1 -0.000004307 -0.000005003 -0.000051537 10 1 -0.000010849 -0.000018574 -0.000009565 11 1 0.000007370 0.000018585 0.000031402 12 1 0.000018097 0.000003844 0.000008661 13 1 -0.000079756 0.000114774 0.000045508 14 1 -0.000186691 -0.000213303 -0.000025477 15 16 -0.000113895 -0.000210084 -0.000349117 16 8 -0.000004073 0.000056325 0.000013245 17 8 -0.000196233 0.000073600 -0.000146021 18 1 0.000093473 -0.000016452 -0.000063619 19 1 0.000137005 -0.000021232 0.000063157 ------------------------------------------------------------------- Cartesian Forces: Max 0.000516640 RMS 0.000159419 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000323025 RMS 0.000087770 Search for a saddle point. Step number 17 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 11 12 13 14 15 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05218 0.00446 0.00664 0.00894 0.01122 Eigenvalues --- 0.01185 0.01270 0.01488 0.01913 0.02115 Eigenvalues --- 0.02349 0.02643 0.02748 0.02953 0.02986 Eigenvalues --- 0.03492 0.03587 0.03898 0.04084 0.04599 Eigenvalues --- 0.04745 0.05070 0.05447 0.06375 0.10161 Eigenvalues --- 0.10434 0.10907 0.11015 0.11412 0.11523 Eigenvalues --- 0.14990 0.15399 0.16104 0.25675 0.25766 Eigenvalues --- 0.26168 0.26316 0.26960 0.27047 0.27693 Eigenvalues --- 0.28125 0.31734 0.37278 0.39221 0.48059 Eigenvalues --- 0.49883 0.51302 0.51975 0.53427 0.54246 Eigenvalues --- 0.70980 Eigenvectors required to have negative eigenvalues: R17 R14 D19 D9 D22 1 0.61799 0.53741 0.24931 -0.20523 0.20171 D12 A31 A28 D10 R5 1 -0.16217 -0.15859 -0.12185 -0.10166 -0.09046 RFO step: Lambda0=3.247405950D-06 Lambda=-1.22615287D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00475057 RMS(Int)= 0.00001567 Iteration 2 RMS(Cart)= 0.00001612 RMS(Int)= 0.00000262 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000262 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75962 0.00003 0.00000 -0.00081 -0.00081 2.75881 R2 2.75368 0.00021 0.00000 0.00014 0.00014 2.75382 R3 2.59613 0.00009 0.00000 0.00034 0.00034 2.59647 R4 2.75343 0.00026 0.00000 0.00003 0.00003 2.75346 R5 2.59702 -0.00023 0.00000 0.00011 0.00011 2.59713 R6 2.56059 -0.00015 0.00000 0.00009 0.00009 2.56068 R7 2.05964 0.00000 0.00000 -0.00001 -0.00001 2.05963 R8 2.73602 0.00023 0.00000 0.00001 0.00001 2.73602 R9 2.05891 0.00000 0.00000 0.00000 0.00000 2.05891 R10 2.56046 -0.00009 0.00000 0.00013 0.00013 2.56059 R11 2.05892 0.00000 0.00000 -0.00001 -0.00001 2.05891 R12 2.05963 0.00000 0.00000 -0.00003 -0.00003 2.05961 R13 2.05204 0.00005 0.00000 -0.00016 -0.00016 2.05188 R14 4.47870 0.00032 0.00000 0.00204 0.00204 4.48074 R15 2.04817 -0.00001 0.00000 0.00026 0.00026 2.04843 R16 2.05212 0.00004 0.00000 -0.00004 -0.00004 2.05208 R17 4.47796 0.00026 0.00000 -0.00570 -0.00570 4.47226 R18 2.04790 -0.00001 0.00000 0.00044 0.00044 2.04834 R19 2.69367 0.00001 0.00000 0.00038 0.00038 2.69405 R20 2.69070 0.00007 0.00000 0.00000 0.00000 2.69071 A1 2.05881 0.00000 0.00000 0.00010 0.00010 2.05891 A2 2.09134 -0.00009 0.00000 0.00011 0.00011 2.09145 A3 2.11842 0.00009 0.00000 -0.00004 -0.00004 2.11838 A4 2.05897 0.00000 0.00000 0.00020 0.00020 2.05918 A5 2.09141 -0.00007 0.00000 -0.00021 -0.00021 2.09120 A6 2.11838 0.00008 0.00000 0.00004 0.00004 2.11842 A7 2.11933 -0.00003 0.00000 -0.00015 -0.00015 2.11918 A8 2.04430 0.00003 0.00000 0.00017 0.00017 2.04447 A9 2.11943 0.00000 0.00000 -0.00003 -0.00003 2.11940 A10 2.10470 0.00003 0.00000 -0.00003 -0.00003 2.10468 A11 2.12283 -0.00004 0.00000 -0.00009 -0.00009 2.12275 A12 2.05564 0.00000 0.00000 0.00011 0.00011 2.05575 A13 2.10472 0.00003 0.00000 -0.00003 -0.00003 2.10469 A14 2.05562 0.00000 0.00000 0.00011 0.00011 2.05573 A15 2.12283 -0.00004 0.00000 -0.00008 -0.00008 2.12275 A16 2.11934 -0.00004 0.00000 -0.00012 -0.00012 2.11922 A17 2.04432 0.00003 0.00000 0.00011 0.00011 2.04442 A18 2.11941 0.00000 0.00000 0.00001 0.00001 2.11942 A19 2.16518 0.00006 0.00000 0.00277 0.00277 2.16794 A20 1.59167 0.00010 0.00000 0.00129 0.00129 1.59296 A21 2.11772 -0.00006 0.00000 -0.00214 -0.00214 2.11558 A22 1.44490 0.00001 0.00000 -0.00117 -0.00117 1.44373 A23 1.95117 -0.00001 0.00000 -0.00068 -0.00068 1.95049 A24 1.97831 -0.00005 0.00000 0.00078 0.00078 1.97909 A25 2.16302 0.00018 0.00000 0.00234 0.00233 2.16536 A26 1.59235 0.00017 0.00000 0.00255 0.00255 1.59490 A27 2.11803 -0.00015 0.00000 -0.00244 -0.00244 2.11560 A28 1.44573 -0.00002 0.00000 0.00162 0.00161 1.44734 A29 1.95305 -0.00006 0.00000 -0.00077 -0.00077 1.95228 A30 1.97606 -0.00002 0.00000 -0.00097 -0.00096 1.97509 A31 1.27826 -0.00021 0.00000 0.00038 0.00038 1.27863 A32 1.87484 -0.00001 0.00000 -0.00503 -0.00503 1.86980 A33 1.97841 0.00012 0.00000 0.00615 0.00614 1.98455 A34 1.87299 0.00004 0.00000 -0.00388 -0.00388 1.86911 A35 1.97379 0.00016 0.00000 0.00472 0.00471 1.97850 A36 2.24697 -0.00013 0.00000 -0.00158 -0.00157 2.24540 D1 0.00348 -0.00002 0.00000 -0.00202 -0.00202 0.00146 D2 -2.95896 -0.00006 0.00000 -0.00222 -0.00222 -2.96118 D3 2.96483 0.00003 0.00000 -0.00102 -0.00102 2.96381 D4 0.00239 -0.00001 0.00000 -0.00122 -0.00122 0.00117 D5 -0.02570 0.00000 0.00000 0.00060 0.00060 -0.02510 D6 3.13174 0.00002 0.00000 0.00103 0.00103 3.13277 D7 -2.98411 -0.00003 0.00000 -0.00043 -0.00043 -2.98454 D8 0.17333 -0.00001 0.00000 0.00000 0.00000 0.17333 D9 0.63594 0.00002 0.00000 0.00271 0.00271 0.63865 D10 -0.79693 -0.00006 0.00000 0.00345 0.00345 -0.79349 D11 -2.86477 -0.00004 0.00000 0.00234 0.00234 -2.86243 D12 -2.69219 0.00006 0.00000 0.00376 0.00376 -2.68843 D13 2.15812 -0.00002 0.00000 0.00450 0.00449 2.16261 D14 0.09028 0.00000 0.00000 0.00339 0.00339 0.09367 D15 0.02123 0.00002 0.00000 0.00215 0.00215 0.02338 D16 -3.13766 0.00002 0.00000 0.00198 0.00198 -3.13568 D17 2.98076 0.00005 0.00000 0.00232 0.00232 2.98308 D18 -0.17813 0.00005 0.00000 0.00216 0.00216 -0.17597 D19 -0.64035 0.00000 0.00000 -0.00365 -0.00366 -0.64401 D20 0.79415 0.00008 0.00000 -0.00015 -0.00014 0.79401 D21 2.85982 0.00013 0.00000 -0.00040 -0.00040 2.85942 D22 2.68663 -0.00003 0.00000 -0.00387 -0.00388 2.68275 D23 -2.16206 0.00005 0.00000 -0.00037 -0.00036 -2.16242 D24 -0.09639 0.00010 0.00000 -0.00062 -0.00062 -0.09700 D25 -0.02448 -0.00001 0.00000 -0.00078 -0.00078 -0.02526 D26 3.12137 -0.00001 0.00000 -0.00078 -0.00078 3.12059 D27 3.13515 -0.00001 0.00000 -0.00061 -0.00061 3.13454 D28 -0.00218 -0.00001 0.00000 -0.00061 -0.00061 -0.00279 D29 0.00180 -0.00001 0.00000 -0.00074 -0.00074 0.00106 D30 -3.13487 -0.00002 0.00000 -0.00090 -0.00090 -3.13577 D31 3.13929 -0.00002 0.00000 -0.00074 -0.00074 3.13855 D32 0.00262 -0.00002 0.00000 -0.00090 -0.00090 0.00172 D33 0.02366 0.00002 0.00000 0.00080 0.00080 0.02447 D34 -3.13446 -0.00001 0.00000 0.00036 0.00036 -3.13410 D35 -3.12304 0.00002 0.00000 0.00097 0.00097 -3.12207 D36 0.00202 0.00000 0.00000 0.00052 0.00052 0.00255 D37 0.88248 0.00001 0.00000 -0.00223 -0.00223 0.88026 D38 2.68665 0.00000 0.00000 -0.00511 -0.00511 2.68155 D39 -1.00991 -0.00008 0.00000 -0.00650 -0.00651 -1.01642 D40 -1.28504 -0.00003 0.00000 -0.00491 -0.00491 -1.28996 D41 0.51913 -0.00004 0.00000 -0.00780 -0.00779 0.51133 D42 3.10575 -0.00012 0.00000 -0.00919 -0.00919 3.09655 D43 3.06660 -0.00003 0.00000 -0.00370 -0.00370 3.06289 D44 -1.41242 -0.00003 0.00000 -0.00659 -0.00659 -1.41900 D45 1.17421 -0.00011 0.00000 -0.00798 -0.00799 1.16622 D46 -0.88151 -0.00008 0.00000 0.00163 0.00163 -0.87988 D47 -2.68810 -0.00001 0.00000 0.00603 0.00603 -2.68207 D48 1.01677 -0.00005 0.00000 0.00772 0.00772 1.02449 D49 1.28370 0.00008 0.00000 0.00355 0.00355 1.28725 D50 -0.52289 0.00015 0.00000 0.00795 0.00794 -0.51494 D51 -3.10120 0.00011 0.00000 0.00963 0.00964 -3.09156 D52 -3.06561 0.00001 0.00000 0.00335 0.00334 -3.06226 D53 1.41099 0.00008 0.00000 0.00774 0.00774 1.41873 D54 -1.16733 0.00004 0.00000 0.00943 0.00944 -1.15789 Item Value Threshold Converged? Maximum Force 0.000323 0.000450 YES RMS Force 0.000088 0.000300 YES Maximum Displacement 0.029428 0.001800 NO RMS Displacement 0.004750 0.001200 NO Predicted change in Energy=-4.513688D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.805161 0.742376 0.419070 2 6 0 0.781982 -0.716699 0.462389 3 6 0 1.951905 -1.433869 -0.027505 4 6 0 3.043787 -0.774971 -0.485567 5 6 0 3.066293 0.672011 -0.530058 6 6 0 1.996363 1.391429 -0.113253 7 6 0 -0.344226 1.451978 0.670524 8 6 0 -0.389887 -1.373196 0.753153 9 1 0 1.917619 -2.522725 0.005924 10 1 0 3.927798 -1.307661 -0.834617 11 1 0 3.965477 1.154469 -0.911861 12 1 0 1.995797 2.480798 -0.147160 13 1 0 -1.091665 1.163740 1.403489 14 1 0 -1.124108 -1.018358 1.470239 15 16 0 -1.602260 0.013335 -0.732969 16 8 0 -2.949921 0.047224 -0.269196 17 8 0 -1.123993 -0.041110 -2.072997 18 1 0 -0.428723 2.498440 0.400713 19 1 0 -0.508772 -2.429942 0.543225 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459901 0.000000 3 C 2.500098 1.457069 0.000000 4 C 2.851693 2.453116 1.355055 0.000000 5 C 2.453265 2.851586 2.434985 1.447841 0.000000 6 C 1.457257 2.500057 2.826949 2.434955 1.355006 7 C 1.373993 2.452514 3.753342 4.215979 3.698836 8 C 2.452630 1.374339 2.469230 3.698975 4.216003 9 H 3.474066 2.181688 1.089908 2.136460 3.437014 10 H 3.940208 3.453639 2.138110 1.089528 2.180378 11 H 3.453809 3.940111 3.396476 2.180362 1.089528 12 H 2.181820 3.474029 3.916741 3.436981 2.136418 13 H 2.178205 2.816429 4.249545 4.942580 4.611834 14 H 2.815533 2.177141 3.446411 4.610398 4.941458 15 S 2.766653 2.765220 3.901816 4.718939 4.719154 16 O 3.880411 3.878904 5.126397 6.053706 6.054192 17 O 3.247443 3.243046 3.947780 4.519832 4.521913 18 H 2.146292 3.436092 4.616688 4.853765 4.051828 19 H 3.435904 2.146575 2.715294 4.051915 4.853363 6 7 8 9 10 6 C 0.000000 7 C 2.469074 0.000000 8 C 3.753398 2.826751 0.000000 9 H 3.916759 4.621244 2.684092 0.000000 10 H 3.396454 5.303890 4.600838 2.494736 0.000000 11 H 2.138069 4.600652 5.303824 4.307877 2.463629 12 H 1.089896 2.683800 4.621181 5.006474 4.307859 13 H 3.447936 1.085810 2.711360 4.959738 6.025940 14 H 4.248748 2.711148 1.085912 3.695869 5.560380 15 S 3.902983 2.371104 2.366617 4.400808 5.686555 16 O 5.128053 3.105809 3.101059 5.511195 7.032669 17 O 3.953402 3.219356 3.209438 4.442041 5.353348 18 H 2.714898 1.083983 3.887838 5.556372 5.915380 19 H 4.616225 3.887490 1.083935 2.486900 4.779238 11 12 13 14 15 11 H 0.000000 12 H 2.494706 0.000000 13 H 5.561980 3.697509 0.000000 14 H 6.024904 4.959222 2.183361 0.000000 15 S 5.686290 4.401995 2.479635 2.479344 0.000000 16 O 7.032904 5.513374 2.738174 2.737643 1.425631 17 O 5.355404 4.449939 3.679492 3.675533 1.423861 18 H 4.778923 2.485713 1.796239 3.741032 2.972905 19 H 5.914742 5.555615 3.740905 1.797376 2.965466 16 17 18 19 16 O 0.000000 17 O 2.568174 0.000000 18 H 3.579619 3.612749 0.000000 19 H 3.571496 3.595780 4.931091 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 -0.656626 0.733303 -0.643371 2 6 0 -0.654961 -0.726588 -0.648613 3 6 0 -1.799900 -1.413645 -0.065418 4 6 0 -2.851416 -0.727215 0.443798 5 6 0 -2.852489 0.720610 0.450492 6 6 0 -1.802579 1.413277 -0.053435 7 6 0 0.483117 1.419332 -0.987183 8 6 0 0.487199 -1.407402 -0.996135 9 1 0 -1.781777 -2.503385 -0.071518 10 1 0 -3.717795 -1.237707 0.863149 11 1 0 -3.718905 1.225888 0.876036 12 1 0 -1.785888 2.503037 -0.049108 13 1 0 1.177934 1.101200 -1.758549 14 1 0 1.178080 -1.082139 -1.768204 15 16 0 1.810616 -0.000197 0.371059 16 8 0 3.125851 0.001989 -0.179008 17 8 0 1.419190 -0.012617 1.740004 18 1 0 0.598236 2.471159 -0.751752 19 1 0 0.605858 -2.459907 -0.765768 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0046472 0.7013428 0.6548968 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.7247636113 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rwz15\Desktop\Zcomp\exercise 3\cheal pm6 opt+freq ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.002329 -0.000594 -0.000303 Ang= -0.28 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.400304801485E-02 A.U. after 13 cycles NFock= 12 Conv=0.81D-08 -V/T= 1.0001 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000078974 0.000030399 0.000082561 2 6 -0.000124522 -0.000112035 0.000055548 3 6 0.000266258 -0.000026121 -0.000135674 4 6 -0.000117266 -0.000182809 0.000098157 5 6 -0.000111153 0.000178014 0.000044638 6 6 0.000177580 0.000009911 -0.000129821 7 6 -0.000009163 0.000100731 0.000004775 8 6 0.000101705 0.000126571 0.000046079 9 1 -0.000000383 -0.000000844 -0.000032563 10 1 -0.000010766 -0.000009056 -0.000016087 11 1 0.000003767 0.000009305 0.000019050 12 1 0.000016571 0.000001206 0.000010289 13 1 0.000035037 -0.000025932 0.000030701 14 1 -0.000080673 -0.000079803 -0.000010295 15 16 -0.000056755 -0.000115251 -0.000084748 16 8 -0.000012614 0.000040433 -0.000025534 17 8 -0.000045213 0.000075709 -0.000039748 18 1 0.000018732 0.000004842 -0.000012270 19 1 0.000027832 -0.000025271 0.000094943 ------------------------------------------------------------------- Cartesian Forces: Max 0.000266258 RMS 0.000082696 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000178655 RMS 0.000042955 Search for a saddle point. Step number 18 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 11 12 13 14 15 16 17 18 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04665 0.00502 0.00605 0.00819 0.01145 Eigenvalues --- 0.01179 0.01270 0.01563 0.01921 0.02021 Eigenvalues --- 0.02367 0.02646 0.02748 0.02944 0.02982 Eigenvalues --- 0.03469 0.03511 0.03855 0.04141 0.04592 Eigenvalues --- 0.04815 0.05073 0.05436 0.06340 0.10175 Eigenvalues --- 0.10439 0.10907 0.11106 0.11416 0.11525 Eigenvalues --- 0.14992 0.15406 0.16107 0.25675 0.25772 Eigenvalues --- 0.26169 0.26324 0.26968 0.27049 0.27697 Eigenvalues --- 0.28125 0.32078 0.37305 0.39232 0.48328 Eigenvalues --- 0.49885 0.51303 0.51989 0.53440 0.54247 Eigenvalues --- 0.71049 Eigenvectors required to have negative eigenvalues: R17 R14 D19 D9 D22 1 0.60473 0.54463 0.25819 -0.21359 0.20735 D12 A31 A28 A22 D10 1 -0.16584 -0.14481 -0.12650 -0.09361 -0.08827 RFO step: Lambda0=5.561984043D-07 Lambda=-2.32378134D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00182294 RMS(Int)= 0.00000212 Iteration 2 RMS(Cart)= 0.00000197 RMS(Int)= 0.00000067 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000067 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75881 0.00010 0.00000 -0.00024 -0.00024 2.75858 R2 2.75382 0.00011 0.00000 0.00003 0.00003 2.75385 R3 2.59647 0.00001 0.00000 0.00082 0.00082 2.59729 R4 2.75346 0.00018 0.00000 0.00026 0.00026 2.75372 R5 2.59713 -0.00003 0.00000 0.00012 0.00012 2.59725 R6 2.56068 -0.00015 0.00000 -0.00027 -0.00027 2.56041 R7 2.05963 0.00000 0.00000 -0.00005 -0.00005 2.05958 R8 2.73602 0.00014 0.00000 0.00012 0.00012 2.73615 R9 2.05891 0.00000 0.00000 0.00002 0.00002 2.05892 R10 2.56059 -0.00013 0.00000 -0.00019 -0.00019 2.56040 R11 2.05891 0.00000 0.00000 0.00001 0.00001 2.05892 R12 2.05961 0.00000 0.00000 -0.00003 -0.00003 2.05958 R13 2.05188 0.00000 0.00000 0.00014 0.00014 2.05203 R14 4.48074 0.00010 0.00000 -0.00587 -0.00587 4.47487 R15 2.04843 0.00001 0.00000 0.00005 0.00005 2.04848 R16 2.05208 0.00002 0.00000 0.00005 0.00005 2.05213 R17 4.47226 0.00013 0.00000 0.00217 0.00217 4.47443 R18 2.04834 0.00000 0.00000 0.00001 0.00001 2.04835 R19 2.69405 0.00000 0.00000 0.00016 0.00016 2.69421 R20 2.69071 0.00002 0.00000 0.00011 0.00011 2.69082 A1 2.05891 -0.00001 0.00000 0.00013 0.00013 2.05904 A2 2.09145 0.00000 0.00000 -0.00009 -0.00009 2.09136 A3 2.11838 0.00001 0.00000 0.00003 0.00003 2.11842 A4 2.05918 -0.00003 0.00000 0.00004 0.00004 2.05922 A5 2.09120 -0.00002 0.00000 -0.00020 -0.00020 2.09099 A6 2.11842 0.00004 0.00000 0.00027 0.00027 2.11869 A7 2.11918 -0.00002 0.00000 -0.00020 -0.00020 2.11898 A8 2.04447 0.00002 0.00000 0.00013 0.00013 2.04459 A9 2.11940 0.00000 0.00000 0.00008 0.00008 2.11948 A10 2.10468 0.00003 0.00000 0.00010 0.00010 2.10477 A11 2.12275 -0.00003 0.00000 -0.00008 -0.00008 2.12266 A12 2.05575 -0.00001 0.00000 -0.00001 -0.00001 2.05574 A13 2.10469 0.00004 0.00000 0.00009 0.00009 2.10479 A14 2.05573 -0.00001 0.00000 0.00000 0.00000 2.05573 A15 2.12275 -0.00003 0.00000 -0.00009 -0.00009 2.12266 A16 2.11922 -0.00002 0.00000 -0.00019 -0.00019 2.11903 A17 2.04442 0.00002 0.00000 0.00018 0.00018 2.04461 A18 2.11942 0.00000 0.00000 0.00000 0.00000 2.11942 A19 2.16794 -0.00003 0.00000 -0.00084 -0.00085 2.16710 A20 1.59296 0.00001 0.00000 0.00130 0.00130 1.59425 A21 2.11558 0.00000 0.00000 -0.00045 -0.00046 2.11512 A22 1.44373 0.00001 0.00000 0.00223 0.00224 1.44596 A23 1.95049 0.00002 0.00000 0.00038 0.00038 1.95087 A24 1.97909 -0.00001 0.00000 -0.00101 -0.00101 1.97809 A25 2.16536 0.00006 0.00000 0.00120 0.00120 2.16655 A26 1.59490 0.00002 0.00000 -0.00048 -0.00048 1.59442 A27 2.11560 -0.00003 0.00000 -0.00020 -0.00020 2.11540 A28 1.44734 0.00000 0.00000 -0.00109 -0.00109 1.44625 A29 1.95228 -0.00004 0.00000 -0.00118 -0.00118 1.95110 A30 1.97509 0.00004 0.00000 0.00247 0.00247 1.97756 A31 1.27863 -0.00002 0.00000 0.00050 0.00050 1.27913 A32 1.86980 0.00000 0.00000 -0.00012 -0.00012 1.86968 A33 1.98455 -0.00001 0.00000 -0.00055 -0.00055 1.98400 A34 1.86911 0.00002 0.00000 -0.00041 -0.00041 1.86870 A35 1.97850 0.00006 0.00000 0.00272 0.00272 1.98122 A36 2.24540 -0.00004 0.00000 -0.00125 -0.00126 2.24415 D1 0.00146 -0.00001 0.00000 -0.00112 -0.00112 0.00034 D2 -2.96118 -0.00001 0.00000 -0.00179 -0.00179 -2.96297 D3 2.96381 0.00000 0.00000 -0.00070 -0.00070 2.96311 D4 0.00117 -0.00001 0.00000 -0.00137 -0.00137 -0.00020 D5 -0.02510 -0.00001 0.00000 -0.00024 -0.00024 -0.02534 D6 3.13277 0.00001 0.00000 0.00027 0.00027 3.13305 D7 -2.98454 -0.00001 0.00000 -0.00065 -0.00065 -2.98519 D8 0.17333 0.00001 0.00000 -0.00014 -0.00014 0.17319 D9 0.63865 0.00002 0.00000 0.00414 0.00414 0.64279 D10 -0.79349 -0.00001 0.00000 0.00049 0.00049 -0.79300 D11 -2.86243 -0.00001 0.00000 0.00097 0.00097 -2.86146 D12 -2.68843 0.00002 0.00000 0.00458 0.00458 -2.68385 D13 2.16261 0.00000 0.00000 0.00093 0.00093 2.16354 D14 0.09367 0.00000 0.00000 0.00141 0.00141 0.09508 D15 0.02338 0.00002 0.00000 0.00167 0.00167 0.02505 D16 -3.13568 0.00002 0.00000 0.00184 0.00184 -3.13384 D17 2.98308 0.00002 0.00000 0.00230 0.00230 2.98538 D18 -0.17597 0.00002 0.00000 0.00247 0.00247 -0.17351 D19 -0.64401 0.00000 0.00000 0.00107 0.00107 -0.64293 D20 0.79401 0.00001 0.00000 -0.00065 -0.00065 0.79335 D21 2.85942 0.00006 0.00000 0.00196 0.00196 2.86138 D22 2.68275 0.00001 0.00000 0.00041 0.00041 2.68316 D23 -2.16242 0.00001 0.00000 -0.00132 -0.00132 -2.16374 D24 -0.09700 0.00006 0.00000 0.00129 0.00129 -0.09571 D25 -0.02526 -0.00001 0.00000 -0.00083 -0.00083 -0.02610 D26 3.12059 0.00000 0.00000 -0.00027 -0.00027 3.12032 D27 3.13454 -0.00001 0.00000 -0.00101 -0.00101 3.13353 D28 -0.00279 0.00000 0.00000 -0.00045 -0.00045 -0.00324 D29 0.00106 -0.00001 0.00000 -0.00060 -0.00060 0.00046 D30 -3.13577 -0.00001 0.00000 -0.00057 -0.00057 -3.13635 D31 3.13855 -0.00002 0.00000 -0.00114 -0.00114 3.13741 D32 0.00172 -0.00002 0.00000 -0.00112 -0.00112 0.00060 D33 0.02447 0.00002 0.00000 0.00113 0.00113 0.02560 D34 -3.13410 0.00000 0.00000 0.00059 0.00059 -3.13351 D35 -3.12207 0.00002 0.00000 0.00110 0.00110 -3.12097 D36 0.00255 -0.00001 0.00000 0.00057 0.00057 0.00311 D37 0.88026 0.00000 0.00000 -0.00065 -0.00065 0.87961 D38 2.68155 0.00001 0.00000 -0.00094 -0.00094 2.68060 D39 -1.01642 -0.00006 0.00000 -0.00393 -0.00393 -1.02034 D40 -1.28996 0.00003 0.00000 0.00052 0.00052 -1.28944 D41 0.51133 0.00004 0.00000 0.00022 0.00022 0.51155 D42 3.09655 -0.00003 0.00000 -0.00276 -0.00276 3.09379 D43 3.06289 0.00001 0.00000 -0.00079 -0.00079 3.06210 D44 -1.41900 0.00002 0.00000 -0.00109 -0.00109 -1.42009 D45 1.16622 -0.00005 0.00000 -0.00407 -0.00407 1.16215 D46 -0.87988 -0.00001 0.00000 0.00006 0.00006 -0.87982 D47 -2.68207 -0.00001 0.00000 -0.00003 -0.00003 -2.68210 D48 1.02449 -0.00004 0.00000 -0.00083 -0.00083 1.02367 D49 1.28725 0.00005 0.00000 0.00139 0.00139 1.28864 D50 -0.51494 0.00005 0.00000 0.00130 0.00130 -0.51364 D51 -3.09156 0.00002 0.00000 0.00051 0.00051 -3.09106 D52 -3.06226 0.00000 0.00000 -0.00027 -0.00027 -3.06253 D53 1.41873 0.00001 0.00000 -0.00036 -0.00036 1.41837 D54 -1.15789 -0.00003 0.00000 -0.00115 -0.00115 -1.15905 Item Value Threshold Converged? Maximum Force 0.000179 0.000450 YES RMS Force 0.000043 0.000300 YES Maximum Displacement 0.008245 0.001800 NO RMS Displacement 0.001823 0.001200 NO Predicted change in Energy=-8.835491D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.804933 0.741755 0.417672 2 6 0 0.782246 -0.717185 0.461569 3 6 0 1.952442 -1.434274 -0.028196 4 6 0 3.044589 -0.775068 -0.484760 5 6 0 3.066978 0.671996 -0.528795 6 6 0 1.996373 1.391201 -0.113684 7 6 0 -0.345281 1.451166 0.668244 8 6 0 -0.389379 -1.373723 0.753527 9 1 0 1.917912 -2.523134 0.003990 10 1 0 3.928871 -1.307553 -0.833462 11 1 0 3.966748 1.154690 -0.908928 12 1 0 1.995602 2.480548 -0.147822 13 1 0 -1.090794 1.164101 1.403738 14 1 0 -1.124302 -1.019201 1.470093 15 16 0 -1.602952 0.014251 -0.732097 16 8 0 -2.950184 0.048169 -0.266832 17 8 0 -1.127762 -0.036747 -2.073418 18 1 0 -0.429945 2.497266 0.396986 19 1 0 -0.507468 -2.430985 0.545717 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459776 0.000000 3 C 2.500136 1.457205 0.000000 4 C 2.851525 2.452975 1.354912 0.000000 5 C 2.453062 2.851428 2.434987 1.447907 0.000000 6 C 1.457275 2.500062 2.827110 2.434990 1.354905 7 C 1.374425 2.452709 3.753709 4.216250 3.699124 8 C 2.452432 1.374404 2.469592 3.699173 4.216126 9 H 3.474098 2.181872 1.089883 2.136355 3.437014 10 H 3.940050 3.453533 2.137939 1.089536 2.180435 11 H 3.453616 3.939953 3.396447 2.180427 1.089533 12 H 2.181944 3.474059 3.916887 3.436995 2.136316 13 H 2.178184 2.816949 4.250092 4.942489 4.611282 14 H 2.816114 2.177903 3.447247 4.610933 4.941915 15 S 2.765707 2.765683 3.903143 4.720576 4.720402 16 O 3.879499 3.879094 5.127410 6.054958 6.055082 17 O 3.247600 3.246119 3.952680 4.525204 4.525927 18 H 2.146432 3.436026 4.616661 4.853662 4.051808 19 H 3.435850 2.146520 2.715505 4.052289 4.853836 6 7 8 9 10 6 C 0.000000 7 C 2.469484 0.000000 8 C 3.753488 2.826520 0.000000 9 H 3.916889 4.621508 2.684500 0.000000 10 H 3.396455 5.304153 4.601108 2.494579 0.000000 11 H 2.137927 4.600975 5.304006 4.307846 2.463690 12 H 1.089882 2.684274 4.621252 5.006587 4.307823 13 H 3.447426 1.085886 2.712067 4.960576 6.025876 14 H 4.249353 2.711559 1.085939 3.696801 5.560941 15 S 3.903019 2.367998 2.367764 4.401889 5.688454 16 O 5.127925 3.102949 3.101715 5.512105 7.034235 17 O 3.954720 3.216034 3.213150 4.446783 5.359289 18 H 2.714991 1.084008 3.887586 5.556194 5.915228 19 H 4.616614 3.887469 1.083943 2.486850 4.779680 11 12 13 14 15 11 H 0.000000 12 H 2.494514 0.000000 13 H 5.561228 3.696785 0.000000 14 H 6.025308 4.959808 2.184567 0.000000 15 S 5.688007 4.401544 2.479163 2.479267 0.000000 16 O 7.034247 5.512843 2.737415 2.736793 1.425713 17 O 5.360000 4.449730 3.678861 3.677186 1.423920 18 H 4.778999 2.486036 1.796552 3.741555 2.969198 19 H 5.915375 5.556033 3.741806 1.796687 2.968513 16 17 18 19 16 O 0.000000 17 O 2.567525 0.000000 18 H 3.576358 3.607086 0.000000 19 H 3.573976 3.602362 4.931103 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 -0.656233 0.730777 -0.644023 2 6 0 -0.655905 -0.728999 -0.645466 3 6 0 -1.801527 -1.413599 -0.060386 4 6 0 -2.853039 -0.724805 0.445256 5 6 0 -2.853219 0.723101 0.447173 6 6 0 -1.802126 1.413508 -0.057118 7 6 0 0.484782 1.414969 -0.988997 8 6 0 0.485569 -1.411549 -0.992090 9 1 0 -1.783685 -2.503335 -0.062017 10 1 0 -3.720006 -1.233366 0.865755 11 1 0 -3.720061 1.230321 0.869543 12 1 0 -1.784612 2.503249 -0.055817 13 1 0 1.177382 1.095285 -1.761820 14 1 0 1.177389 -1.089281 -1.764613 15 16 0 1.810898 0.000395 0.370344 16 8 0 3.125633 0.000206 -0.181136 17 8 0 1.422615 -0.004296 1.740294 18 1 0 0.600730 2.467106 -0.755251 19 1 0 0.602697 -2.463994 -0.760632 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0055687 0.7010551 0.6545505 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.7098742793 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rwz15\Desktop\Zcomp\exercise 3\cheal pm6 opt+freq ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001659 -0.000119 0.000187 Ang= 0.19 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.400200200119E-02 A.U. after 15 cycles NFock= 14 Conv=0.35D-08 -V/T= 1.0001 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000057251 0.000082293 0.000049844 2 6 -0.000100792 -0.000020023 0.000093920 3 6 -0.000004206 -0.000026667 -0.000017835 4 6 0.000030556 -0.000028760 -0.000002190 5 6 0.000035879 0.000025764 -0.000001241 6 6 -0.000040485 0.000018046 -0.000036412 7 6 0.000062139 -0.000079079 -0.000072746 8 6 0.000007408 0.000110077 -0.000050115 9 1 -0.000005030 -0.000007006 -0.000002884 10 1 0.000000901 0.000001286 -0.000012698 11 1 0.000006766 -0.000001932 0.000001859 12 1 -0.000000958 0.000006076 0.000011503 13 1 0.000019244 -0.000009042 0.000007052 14 1 0.000008801 -0.000025380 -0.000008752 15 16 0.000022950 -0.000101094 0.000046561 16 8 -0.000012218 0.000031784 -0.000002432 17 8 0.000008275 0.000043980 -0.000011929 18 1 0.000005621 -0.000003030 0.000001420 19 1 0.000012399 -0.000017293 0.000007075 ------------------------------------------------------------------- Cartesian Forces: Max 0.000110077 RMS 0.000039426 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000112283 RMS 0.000018868 Search for a saddle point. Step number 19 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 11 12 13 14 15 16 17 18 19 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04526 0.00537 0.00644 0.00832 0.01145 Eigenvalues --- 0.01177 0.01272 0.01628 0.01908 0.02031 Eigenvalues --- 0.02381 0.02650 0.02749 0.02921 0.02974 Eigenvalues --- 0.03292 0.03516 0.03844 0.04168 0.04582 Eigenvalues --- 0.04766 0.05062 0.05426 0.06306 0.10202 Eigenvalues --- 0.10428 0.10907 0.11154 0.11415 0.11528 Eigenvalues --- 0.14992 0.15410 0.16108 0.25677 0.25774 Eigenvalues --- 0.26170 0.26328 0.26968 0.27050 0.27699 Eigenvalues --- 0.28125 0.32213 0.37316 0.39226 0.48451 Eigenvalues --- 0.49886 0.51303 0.51989 0.53451 0.54247 Eigenvalues --- 0.71080 Eigenvectors required to have negative eigenvalues: R17 R14 D19 D9 D22 1 0.58770 0.56100 0.25353 -0.22298 0.20500 D12 A31 A28 A22 D20 1 -0.17772 -0.14053 -0.12135 -0.10213 0.08665 RFO step: Lambda0=1.476985073D-08 Lambda=-3.73044684D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00048874 RMS(Int)= 0.00000030 Iteration 2 RMS(Cart)= 0.00000025 RMS(Int)= 0.00000011 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75858 0.00001 0.00000 0.00007 0.00007 2.75865 R2 2.75385 0.00001 0.00000 0.00004 0.00004 2.75389 R3 2.59729 -0.00011 0.00000 -0.00038 -0.00038 2.59690 R4 2.75372 0.00004 0.00000 0.00018 0.00018 2.75390 R5 2.59725 -0.00007 0.00000 -0.00025 -0.00025 2.59699 R6 2.56041 0.00004 0.00000 0.00002 0.00002 2.56044 R7 2.05958 0.00001 0.00000 0.00002 0.00002 2.05960 R8 2.73615 0.00004 0.00000 0.00011 0.00011 2.73626 R9 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R10 2.56040 0.00004 0.00000 0.00003 0.00003 2.56043 R11 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R12 2.05958 0.00001 0.00000 0.00002 0.00002 2.05959 R13 2.05203 -0.00001 0.00000 -0.00002 -0.00002 2.05201 R14 4.47487 -0.00002 0.00000 -0.00042 -0.00042 4.47445 R15 2.04848 0.00000 0.00000 0.00004 0.00004 2.04852 R16 2.05213 -0.00002 0.00000 -0.00012 -0.00012 2.05201 R17 4.47443 -0.00004 0.00000 0.00079 0.00079 4.47522 R18 2.04835 0.00001 0.00000 0.00011 0.00011 2.04847 R19 2.69421 0.00001 0.00000 0.00000 0.00000 2.69421 R20 2.69082 0.00001 0.00000 0.00000 0.00000 2.69082 A1 2.05904 0.00002 0.00000 0.00008 0.00008 2.05912 A2 2.09136 -0.00002 0.00000 -0.00026 -0.00026 2.09110 A3 2.11842 0.00000 0.00000 0.00014 0.00014 2.11856 A4 2.05922 -0.00001 0.00000 -0.00013 -0.00013 2.05908 A5 2.09099 0.00002 0.00000 0.00028 0.00028 2.09127 A6 2.11869 -0.00001 0.00000 -0.00023 -0.00023 2.11845 A7 2.11898 0.00000 0.00000 0.00006 0.00006 2.11904 A8 2.04459 0.00000 0.00000 -0.00006 -0.00006 2.04453 A9 2.11948 0.00000 0.00000 0.00000 0.00000 2.11948 A10 2.10477 -0.00001 0.00000 0.00000 0.00000 2.10477 A11 2.12266 0.00001 0.00000 0.00006 0.00006 2.12273 A12 2.05574 0.00000 0.00000 -0.00006 -0.00006 2.05568 A13 2.10479 -0.00001 0.00000 -0.00003 -0.00003 2.10475 A14 2.05573 0.00000 0.00000 -0.00005 -0.00005 2.05568 A15 2.12266 0.00001 0.00000 0.00008 0.00008 2.12274 A16 2.11903 0.00000 0.00000 0.00001 0.00001 2.11903 A17 2.04461 -0.00001 0.00000 -0.00008 -0.00008 2.04453 A18 2.11942 0.00001 0.00000 0.00007 0.00007 2.11949 A19 2.16710 0.00000 0.00000 0.00012 0.00012 2.16721 A20 1.59425 0.00002 0.00000 0.00037 0.00037 1.59462 A21 2.11512 -0.00001 0.00000 -0.00023 -0.00023 2.11490 A22 1.44596 0.00000 0.00000 0.00020 0.00020 1.44617 A23 1.95087 0.00001 0.00000 0.00004 0.00004 1.95091 A24 1.97809 -0.00001 0.00000 -0.00036 -0.00036 1.97773 A25 2.16655 0.00001 0.00000 0.00042 0.00042 2.16697 A26 1.59442 0.00000 0.00000 -0.00014 -0.00014 1.59428 A27 2.11540 0.00000 0.00000 -0.00017 -0.00017 2.11523 A28 1.44625 0.00001 0.00000 -0.00041 -0.00041 1.44584 A29 1.95110 -0.00001 0.00000 -0.00019 -0.00019 1.95091 A30 1.97756 0.00000 0.00000 0.00050 0.00050 1.97806 A31 1.27913 -0.00001 0.00000 -0.00012 -0.00012 1.27901 A32 1.86968 0.00001 0.00000 0.00010 0.00010 1.86979 A33 1.98400 -0.00003 0.00000 -0.00108 -0.00108 1.98293 A34 1.86870 0.00001 0.00000 -0.00005 -0.00005 1.86865 A35 1.98122 0.00002 0.00000 0.00086 0.00086 1.98209 A36 2.24415 0.00000 0.00000 0.00015 0.00015 2.24430 D1 0.00034 0.00000 0.00000 -0.00049 -0.00049 -0.00015 D2 -2.96297 0.00001 0.00000 0.00008 0.00008 -2.96289 D3 2.96311 -0.00001 0.00000 -0.00071 -0.00071 2.96240 D4 -0.00020 0.00001 0.00000 -0.00014 -0.00014 -0.00035 D5 -0.02534 -0.00001 0.00000 -0.00005 -0.00005 -0.02539 D6 3.13305 0.00000 0.00000 0.00031 0.00031 3.13336 D7 -2.98519 0.00000 0.00000 0.00022 0.00022 -2.98497 D8 0.17319 0.00001 0.00000 0.00059 0.00059 0.17378 D9 0.64279 0.00001 0.00000 0.00045 0.00045 0.64325 D10 -0.79300 0.00000 0.00000 -0.00003 -0.00003 -0.79303 D11 -2.86146 0.00000 0.00000 0.00023 0.00023 -2.86124 D12 -2.68385 0.00001 0.00000 0.00021 0.00021 -2.68364 D13 2.16354 -0.00001 0.00000 -0.00027 -0.00027 2.16327 D14 0.09508 -0.00001 0.00000 -0.00001 -0.00001 0.09507 D15 0.02505 0.00001 0.00000 0.00059 0.00059 0.02564 D16 -3.13384 0.00001 0.00000 0.00065 0.00065 -3.13319 D17 2.98538 0.00000 0.00000 0.00007 0.00007 2.98545 D18 -0.17351 0.00000 0.00000 0.00013 0.00013 -0.17338 D19 -0.64293 -0.00001 0.00000 0.00055 0.00055 -0.64239 D20 0.79335 0.00000 0.00000 -0.00008 -0.00008 0.79328 D21 2.86138 0.00001 0.00000 0.00038 0.00038 2.86175 D22 2.68316 0.00000 0.00000 0.00112 0.00112 2.68428 D23 -2.16374 0.00001 0.00000 0.00050 0.00050 -2.16324 D24 -0.09571 0.00002 0.00000 0.00095 0.00095 -0.09476 D25 -0.02610 0.00000 0.00000 -0.00015 -0.00015 -0.02625 D26 3.12032 0.00000 0.00000 0.00015 0.00015 3.12047 D27 3.13353 0.00000 0.00000 -0.00021 -0.00021 3.13332 D28 -0.00324 0.00000 0.00000 0.00009 0.00009 -0.00314 D29 0.00046 -0.00001 0.00000 -0.00041 -0.00041 0.00005 D30 -3.13635 0.00000 0.00000 -0.00029 -0.00029 -3.13664 D31 3.13741 -0.00001 0.00000 -0.00070 -0.00070 3.13671 D32 0.00060 -0.00001 0.00000 -0.00059 -0.00059 0.00002 D33 0.02560 0.00001 0.00000 0.00051 0.00051 0.02610 D34 -3.13351 0.00000 0.00000 0.00012 0.00012 -3.13338 D35 -3.12097 0.00000 0.00000 0.00038 0.00038 -3.12058 D36 0.00311 0.00000 0.00000 0.00000 0.00000 0.00311 D37 0.87961 0.00001 0.00000 0.00001 0.00001 0.87962 D38 2.68060 0.00001 0.00000 -0.00010 -0.00010 2.68050 D39 -1.02034 -0.00002 0.00000 -0.00108 -0.00108 -1.02142 D40 -1.28944 0.00002 0.00000 -0.00005 -0.00005 -1.28949 D41 0.51155 0.00002 0.00000 -0.00016 -0.00016 0.51140 D42 3.09379 -0.00001 0.00000 -0.00114 -0.00114 3.09265 D43 3.06210 0.00001 0.00000 -0.00017 -0.00017 3.06193 D44 -1.42009 0.00001 0.00000 -0.00028 -0.00028 -1.42037 D45 1.16215 -0.00002 0.00000 -0.00126 -0.00126 1.16089 D46 -0.87982 0.00002 0.00000 0.00018 0.00018 -0.87964 D47 -2.68210 0.00001 0.00000 0.00009 0.00009 -2.68202 D48 1.02367 -0.00002 0.00000 -0.00120 -0.00120 1.02247 D49 1.28864 0.00002 0.00000 0.00064 0.00064 1.28929 D50 -0.51364 0.00002 0.00000 0.00055 0.00055 -0.51309 D51 -3.09106 -0.00002 0.00000 -0.00073 -0.00073 -3.09179 D52 -3.06253 0.00002 0.00000 0.00028 0.00028 -3.06225 D53 1.41837 0.00002 0.00000 0.00019 0.00019 1.41856 D54 -1.15905 -0.00002 0.00000 -0.00110 -0.00110 -1.16014 Item Value Threshold Converged? Maximum Force 0.000112 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.003233 0.001800 NO RMS Displacement 0.000489 0.001200 YES Predicted change in Energy=-1.791363D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.804932 0.741838 0.417774 2 6 0 0.782213 -0.717128 0.462050 3 6 0 1.952300 -1.434263 -0.028189 4 6 0 3.044474 -0.775122 -0.484818 5 6 0 3.067027 0.672003 -0.528669 6 6 0 1.996349 1.391240 -0.113754 7 6 0 -0.345334 1.450919 0.667929 8 6 0 -0.389151 -1.373837 0.754037 9 1 0 1.917565 -2.523135 0.003683 10 1 0 3.928571 -1.307612 -0.833982 11 1 0 3.966933 1.154600 -0.908607 12 1 0 1.995558 2.480597 -0.147825 13 1 0 -1.090797 1.164146 1.403573 14 1 0 -1.124652 -1.019493 1.470002 15 16 0 -1.602953 0.014060 -0.732139 16 8 0 -2.950199 0.047898 -0.266911 17 8 0 -1.127491 -0.035036 -2.073438 18 1 0 -0.430039 2.496904 0.396159 19 1 0 -0.506678 -2.431309 0.546668 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459815 0.000000 3 C 2.500151 1.457299 0.000000 4 C 2.851560 2.453110 1.354925 0.000000 5 C 2.453101 2.851593 2.435047 1.447965 0.000000 6 C 1.457298 2.500178 2.827141 2.435032 1.354920 7 C 1.374221 2.452381 3.753395 4.216027 3.699021 8 C 2.452548 1.374270 2.469397 3.699054 4.216155 9 H 3.474115 2.181923 1.089892 2.136377 3.437087 10 H 3.940084 3.453684 2.137987 1.089535 2.180448 11 H 3.453680 3.940114 3.396482 2.180448 1.089533 12 H 2.181920 3.474132 3.916926 3.437077 2.136375 13 H 2.178057 2.816704 4.249954 4.942393 4.611210 14 H 2.816517 2.177964 3.447353 4.611145 4.942268 15 S 2.765840 2.765816 3.902948 4.720440 4.720487 16 O 3.879608 3.879118 5.127210 6.054829 6.055166 17 O 3.247141 3.246678 3.952972 4.525122 4.525504 18 H 2.146130 3.435680 4.616241 4.853300 4.051548 19 H 3.435956 2.146350 2.714983 4.051863 4.853685 6 7 8 9 10 6 C 0.000000 7 C 2.469426 0.000000 8 C 3.753574 2.826408 0.000000 9 H 3.916928 4.621151 2.684186 0.000000 10 H 3.396470 5.303913 4.600968 2.494658 0.000000 11 H 2.137987 4.600968 5.304040 4.307889 2.463641 12 H 1.089890 2.684300 4.621348 5.006633 4.307885 13 H 3.447364 1.085876 2.712114 4.960441 6.025802 14 H 4.249772 2.711751 1.085877 3.696771 5.561152 15 S 3.903075 2.367775 2.368183 4.401459 5.688140 16 O 5.127998 3.102857 3.102037 5.511675 7.033950 17 O 3.953858 3.214797 3.214366 4.447182 5.359054 18 H 2.714749 1.084029 3.887465 5.555724 5.914818 19 H 4.616620 3.887471 1.084002 2.486004 4.779154 11 12 13 14 15 11 H 0.000000 12 H 2.494669 0.000000 13 H 5.561195 3.696683 0.000000 14 H 6.025670 4.960212 2.184912 0.000000 15 S 5.688198 4.401648 2.479167 2.479199 0.000000 16 O 7.034435 5.512960 2.737500 2.736569 1.425712 17 O 5.359591 4.448576 3.678177 3.677653 1.423923 18 H 4.778865 2.485902 1.796587 3.741747 2.968719 19 H 5.915214 5.556107 3.742029 1.796569 2.969343 16 17 18 19 16 O 0.000000 17 O 2.567622 0.000000 18 H 3.576101 3.605005 0.000000 19 H 3.574797 3.604509 4.931106 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 -0.656205 0.730154 -0.644833 2 6 0 -0.655916 -0.729661 -0.645171 3 6 0 -1.801414 -1.413663 -0.058917 4 6 0 -2.852923 -0.724384 0.446102 5 6 0 -2.853233 0.723581 0.446373 6 6 0 -1.802037 1.413478 -0.058441 7 6 0 0.484903 1.413640 -0.990091 8 6 0 0.485269 -1.412768 -0.991118 9 1 0 -1.783383 -2.503406 -0.059139 10 1 0 -3.719688 -1.232485 0.867576 11 1 0 -3.720203 1.231156 0.868051 12 1 0 -1.784473 2.503226 -0.058318 13 1 0 1.177429 1.093437 -1.762751 14 1 0 1.177705 -1.091475 -1.763408 15 16 0 1.810919 0.000456 0.370404 16 8 0 3.125664 -0.000415 -0.181050 17 8 0 1.422400 -0.000925 1.740298 18 1 0 0.600960 2.465910 -0.756905 19 1 0 0.601774 -2.465195 -0.758988 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0054789 0.7010681 0.6545721 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.7106276822 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rwz15\Desktop\Zcomp\exercise 3\cheal pm6 opt+freq ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000558 0.000004 0.000011 Ang= 0.06 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.400182306089E-02 A.U. after 14 cycles NFock= 13 Conv=0.43D-08 -V/T= 1.0001 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000046625 -0.000042213 0.000000422 2 6 0.000006693 -0.000031522 0.000021247 3 6 0.000027668 0.000000825 -0.000005135 4 6 -0.000013652 -0.000020612 -0.000000220 5 6 -0.000004449 0.000016854 0.000005056 6 6 0.000007466 -0.000000796 -0.000014362 7 6 -0.000050243 0.000090717 -0.000008695 8 6 -0.000006954 0.000013539 -0.000013698 9 1 0.000001651 -0.000000017 0.000001068 10 1 -0.000001608 -0.000001095 -0.000002248 11 1 -0.000000828 0.000001065 -0.000000051 12 1 0.000002090 0.000000118 0.000001599 13 1 0.000005648 -0.000015203 0.000004386 14 1 0.000002895 -0.000003799 0.000010750 15 16 -0.000002464 -0.000060882 -0.000004098 16 8 -0.000004849 0.000022608 -0.000006487 17 8 -0.000001025 0.000019445 -0.000003374 18 1 -0.000013609 0.000009967 0.000013968 19 1 -0.000001055 0.000001001 -0.000000128 ------------------------------------------------------------------- Cartesian Forces: Max 0.000090717 RMS 0.000020652 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000079625 RMS 0.000010544 Search for a saddle point. Step number 20 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 11 12 13 14 15 16 17 18 19 20 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04496 0.00432 0.00658 0.00825 0.01144 Eigenvalues --- 0.01210 0.01262 0.01583 0.01883 0.02037 Eigenvalues --- 0.02329 0.02647 0.02737 0.02871 0.02964 Eigenvalues --- 0.03065 0.03513 0.03817 0.04254 0.04572 Eigenvalues --- 0.04614 0.05065 0.05415 0.06308 0.10340 Eigenvalues --- 0.10412 0.10907 0.11209 0.11412 0.11535 Eigenvalues --- 0.14993 0.15413 0.16105 0.25679 0.25775 Eigenvalues --- 0.26171 0.26330 0.26968 0.27058 0.27699 Eigenvalues --- 0.28125 0.32272 0.37353 0.39319 0.48623 Eigenvalues --- 0.49887 0.51299 0.51992 0.53476 0.54245 Eigenvalues --- 0.71106 Eigenvectors required to have negative eigenvalues: R17 R14 D19 D9 D22 1 0.59581 0.55311 0.25860 -0.21816 0.20966 D12 A31 A28 A22 D41 1 -0.17144 -0.13567 -0.12626 -0.09897 -0.08478 RFO step: Lambda0=3.305775272D-10 Lambda=-1.26432529D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00034901 RMS(Int)= 0.00000015 Iteration 2 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75865 0.00002 0.00000 0.00003 0.00003 2.75868 R2 2.75389 0.00001 0.00000 -0.00001 -0.00001 2.75389 R3 2.59690 0.00008 0.00000 0.00037 0.00037 2.59727 R4 2.75390 0.00002 0.00000 0.00004 0.00004 2.75394 R5 2.59699 0.00000 0.00000 -0.00003 -0.00003 2.59696 R6 2.56044 -0.00001 0.00000 -0.00005 -0.00005 2.56039 R7 2.05960 0.00000 0.00000 0.00000 0.00000 2.05960 R8 2.73626 0.00002 0.00000 0.00003 0.00003 2.73629 R9 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R10 2.56043 -0.00001 0.00000 -0.00001 -0.00001 2.56041 R11 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R12 2.05959 0.00000 0.00000 0.00000 0.00000 2.05960 R13 2.05201 0.00000 0.00000 0.00004 0.00004 2.05205 R14 4.47445 0.00002 0.00000 -0.00066 -0.00066 4.47379 R15 2.04852 0.00001 0.00000 -0.00003 -0.00003 2.04848 R16 2.05201 0.00000 0.00000 0.00000 0.00000 2.05201 R17 4.47522 0.00001 0.00000 0.00071 0.00071 4.47592 R18 2.04847 0.00000 0.00000 -0.00001 -0.00001 2.04846 R19 2.69421 0.00000 0.00000 0.00001 0.00001 2.69422 R20 2.69082 0.00000 0.00000 0.00002 0.00002 2.69084 A1 2.05912 0.00000 0.00000 -0.00002 -0.00002 2.05910 A2 2.09110 0.00001 0.00000 0.00012 0.00012 2.09122 A3 2.11856 0.00000 0.00000 -0.00012 -0.00012 2.11844 A4 2.05908 0.00000 0.00000 0.00001 0.00001 2.05909 A5 2.09127 -0.00001 0.00000 -0.00006 -0.00006 2.09121 A6 2.11845 0.00001 0.00000 0.00002 0.00002 2.11847 A7 2.11904 0.00000 0.00000 0.00000 0.00000 2.11904 A8 2.04453 0.00000 0.00000 -0.00001 -0.00001 2.04452 A9 2.11948 0.00000 0.00000 0.00001 0.00001 2.11949 A10 2.10477 0.00000 0.00000 0.00000 0.00000 2.10477 A11 2.12273 0.00000 0.00000 0.00001 0.00001 2.12273 A12 2.05568 0.00000 0.00000 0.00000 0.00000 2.05568 A13 2.10475 0.00000 0.00000 0.00001 0.00001 2.10476 A14 2.05568 0.00000 0.00000 0.00000 0.00000 2.05568 A15 2.12274 0.00000 0.00000 0.00000 0.00000 2.12274 A16 2.11903 0.00000 0.00000 0.00001 0.00001 2.11905 A17 2.04453 0.00000 0.00000 0.00000 0.00000 2.04453 A18 2.11949 0.00000 0.00000 -0.00002 -0.00002 2.11947 A19 2.16721 -0.00002 0.00000 -0.00051 -0.00051 2.16671 A20 1.59462 -0.00002 0.00000 0.00003 0.00003 1.59465 A21 2.11490 0.00002 0.00000 0.00027 0.00027 2.11517 A22 1.44617 0.00000 0.00000 0.00033 0.00033 1.44650 A23 1.95091 0.00000 0.00000 0.00008 0.00008 1.95099 A24 1.97773 0.00001 0.00000 -0.00003 -0.00003 1.97770 A25 2.16697 0.00001 0.00000 0.00015 0.00015 2.16712 A26 1.59428 0.00001 0.00000 -0.00011 -0.00011 1.59417 A27 2.11523 -0.00001 0.00000 -0.00003 -0.00003 2.11520 A28 1.44584 0.00000 0.00000 -0.00016 -0.00016 1.44568 A29 1.95091 0.00000 0.00000 -0.00009 -0.00009 1.95083 A30 1.97806 0.00000 0.00000 0.00023 0.00023 1.97829 A31 1.27901 0.00001 0.00000 0.00009 0.00009 1.27909 A32 1.86979 -0.00001 0.00000 -0.00004 -0.00004 1.86975 A33 1.98293 0.00000 0.00000 -0.00067 -0.00067 1.98225 A34 1.86865 0.00001 0.00000 0.00025 0.00025 1.86889 A35 1.98209 0.00000 0.00000 0.00057 0.00057 1.98266 A36 2.24430 0.00000 0.00000 -0.00010 -0.00010 2.24420 D1 -0.00015 0.00000 0.00000 -0.00020 -0.00020 -0.00034 D2 -2.96289 0.00001 0.00000 0.00000 0.00000 -2.96289 D3 2.96240 0.00000 0.00000 -0.00033 -0.00033 2.96207 D4 -0.00035 0.00000 0.00000 -0.00013 -0.00013 -0.00047 D5 -0.02539 0.00000 0.00000 0.00010 0.00010 -0.02529 D6 3.13336 0.00000 0.00000 0.00020 0.00020 3.13356 D7 -2.98497 0.00000 0.00000 0.00021 0.00021 -2.98476 D8 0.17378 0.00000 0.00000 0.00030 0.00030 0.17408 D9 0.64325 0.00000 0.00000 0.00042 0.00042 0.64367 D10 -0.79303 0.00000 0.00000 -0.00004 -0.00004 -0.79307 D11 -2.86124 0.00000 0.00000 -0.00012 -0.00012 -2.86135 D12 -2.68364 -0.00001 0.00000 0.00030 0.00030 -2.68334 D13 2.16327 0.00000 0.00000 -0.00016 -0.00016 2.16311 D14 0.09507 0.00000 0.00000 -0.00024 -0.00024 0.09483 D15 0.02564 0.00000 0.00000 0.00004 0.00004 0.02568 D16 -3.13319 0.00000 0.00000 0.00019 0.00019 -3.13300 D17 2.98545 -0.00001 0.00000 -0.00017 -0.00017 2.98529 D18 -0.17338 -0.00001 0.00000 -0.00002 -0.00002 -0.17340 D19 -0.64239 -0.00001 0.00000 0.00016 0.00016 -0.64222 D20 0.79328 0.00000 0.00000 -0.00012 -0.00012 0.79316 D21 2.86175 0.00000 0.00000 0.00007 0.00007 2.86183 D22 2.68428 -0.00001 0.00000 0.00037 0.00037 2.68465 D23 -2.16324 0.00000 0.00000 0.00009 0.00009 -2.16315 D24 -0.09476 0.00000 0.00000 0.00028 0.00028 -0.09448 D25 -0.02625 0.00000 0.00000 0.00021 0.00021 -0.02604 D26 3.12047 0.00000 0.00000 0.00034 0.00034 3.12080 D27 3.13332 0.00000 0.00000 0.00005 0.00005 3.13338 D28 -0.00314 0.00000 0.00000 0.00018 0.00018 -0.00296 D29 0.00005 0.00000 0.00000 -0.00031 -0.00031 -0.00026 D30 -3.13664 0.00000 0.00000 -0.00026 -0.00026 -3.13690 D31 3.13671 0.00000 0.00000 -0.00043 -0.00043 3.13627 D32 0.00002 0.00000 0.00000 -0.00038 -0.00038 -0.00036 D33 0.02610 0.00000 0.00000 0.00015 0.00015 0.02625 D34 -3.13338 0.00000 0.00000 0.00005 0.00005 -3.13334 D35 -3.12058 0.00000 0.00000 0.00009 0.00009 -3.12049 D36 0.00311 0.00000 0.00000 -0.00001 -0.00001 0.00311 D37 0.87962 -0.00001 0.00000 -0.00013 -0.00013 0.87949 D38 2.68050 0.00001 0.00000 0.00017 0.00017 2.68067 D39 -1.02142 -0.00002 0.00000 -0.00091 -0.00091 -1.02233 D40 -1.28949 0.00000 0.00000 0.00041 0.00041 -1.28908 D41 0.51140 0.00002 0.00000 0.00070 0.00070 0.51210 D42 3.09265 -0.00001 0.00000 -0.00037 -0.00037 3.09228 D43 3.06193 0.00000 0.00000 0.00019 0.00019 3.06212 D44 -1.42037 0.00002 0.00000 0.00048 0.00048 -1.41989 D45 1.16089 -0.00001 0.00000 -0.00059 -0.00059 1.16030 D46 -0.87964 -0.00001 0.00000 -0.00006 -0.00006 -0.87970 D47 -2.68202 0.00000 0.00000 0.00002 0.00002 -2.68200 D48 1.02247 -0.00001 0.00000 -0.00087 -0.00087 1.02160 D49 1.28929 -0.00001 0.00000 0.00011 0.00011 1.28940 D50 -0.51309 0.00001 0.00000 0.00019 0.00019 -0.51290 D51 -3.09179 -0.00001 0.00000 -0.00070 -0.00070 -3.09248 D52 -3.06225 -0.00001 0.00000 -0.00005 -0.00005 -3.06230 D53 1.41856 0.00001 0.00000 0.00003 0.00003 1.41859 D54 -1.16014 -0.00001 0.00000 -0.00085 -0.00085 -1.16100 Item Value Threshold Converged? Maximum Force 0.000080 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.002478 0.001800 NO RMS Displacement 0.000349 0.001200 YES Predicted change in Energy=-6.304950D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.804872 0.741695 0.417786 2 6 0 0.782332 -0.717284 0.462300 3 6 0 1.952436 -1.434377 -0.028025 4 6 0 3.044461 -0.775199 -0.484889 5 6 0 3.066958 0.671946 -0.528686 6 6 0 1.996234 1.391127 -0.113817 7 6 0 -0.345605 1.450914 0.667652 8 6 0 -0.388985 -1.374012 0.754359 9 1 0 1.917751 -2.523249 0.003861 10 1 0 3.928443 -1.307647 -0.834403 11 1 0 3.966849 1.154589 -0.908598 12 1 0 1.995409 2.480486 -0.147900 13 1 0 -1.090717 1.164030 1.403639 14 1 0 -1.124695 -1.019644 1.470100 15 16 0 -1.602845 0.014074 -0.732188 16 8 0 -2.950199 0.048224 -0.267279 17 8 0 -1.127181 -0.033724 -2.073471 18 1 0 -0.430509 2.496862 0.395875 19 1 0 -0.506381 -2.431541 0.547225 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459831 0.000000 3 C 2.500188 1.457322 0.000000 4 C 2.851587 2.453110 1.354901 0.000000 5 C 2.453102 2.851583 2.435040 1.447983 0.000000 6 C 1.457295 2.500173 2.827146 2.435044 1.354912 7 C 1.374416 2.452650 3.753647 4.216215 3.699135 8 C 2.452506 1.374254 2.469417 3.699035 4.216122 9 H 3.474147 2.181938 1.089891 2.136360 3.437086 10 H 3.940111 3.453691 2.137968 1.089535 2.180460 11 H 3.453676 3.940104 3.396471 2.180461 1.089532 12 H 2.181920 3.474138 3.916934 3.437085 2.136359 13 H 2.177965 2.816696 4.249961 4.942352 4.611105 14 H 2.816542 2.178035 3.447481 4.611247 4.942325 15 S 2.765677 2.765999 3.903060 4.720334 4.720303 16 O 3.879533 3.879443 5.127493 6.054860 6.055043 17 O 3.246607 3.247094 3.953444 4.525038 4.524945 18 H 2.146452 3.436004 4.616574 4.853611 4.051840 19 H 3.435922 2.146316 2.714964 4.051815 4.853655 6 7 8 9 10 6 C 0.000000 7 C 2.469510 0.000000 8 C 3.753530 2.826588 0.000000 9 H 3.916931 4.621403 2.684217 0.000000 10 H 3.396477 5.304084 4.600951 2.494647 0.000000 11 H 2.137978 4.601046 5.304011 4.307886 2.463653 12 H 1.089892 2.684305 4.621316 5.006639 4.307883 13 H 3.447247 1.085896 2.712130 4.960473 6.025777 14 H 4.249801 2.711929 1.085878 3.696913 5.561285 15 S 3.902823 2.367427 2.368556 4.401632 5.687929 16 O 5.127782 3.102507 3.102631 5.512071 7.033899 17 O 3.952994 3.213840 3.215264 4.447994 5.358871 18 H 2.715054 1.084010 3.887659 5.556034 5.915094 19 H 4.616584 3.887648 1.083999 2.485975 4.779090 11 12 13 14 15 11 H 0.000000 12 H 2.494642 0.000000 13 H 5.561070 3.696553 0.000000 14 H 6.025721 4.960230 2.184949 0.000000 15 S 5.688003 4.401365 2.479199 2.479369 0.000000 16 O 7.034265 5.512640 2.737639 2.737022 1.425718 17 O 5.358932 4.447431 3.677803 3.678170 1.423932 18 H 4.779132 2.486170 1.796636 3.741879 2.968355 19 H 5.915195 5.556092 3.742062 1.796515 2.969875 16 17 18 19 16 O 0.000000 17 O 2.567575 0.000000 18 H 3.575533 3.603732 0.000000 19 H 3.575597 3.605961 4.931309 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 -0.656004 0.729494 -0.645461 2 6 0 -0.656150 -0.730337 -0.644810 3 6 0 -1.801763 -1.413617 -0.057882 4 6 0 -2.852984 -0.723701 0.446805 5 6 0 -2.853002 0.724281 0.445813 6 6 0 -1.801653 1.413528 -0.059549 7 6 0 0.485442 1.412648 -0.991039 8 6 0 0.484863 -1.413940 -0.990277 9 1 0 -1.783961 -2.503363 -0.057208 10 1 0 -3.719688 -1.231256 0.869058 11 1 0 -3.719867 1.232395 0.867056 12 1 0 -1.783874 2.503275 -0.060323 13 1 0 1.177528 1.091571 -1.763759 14 1 0 1.177562 -1.093378 -1.762636 15 16 0 1.810856 0.000395 0.370406 16 8 0 3.125723 -0.000832 -0.180769 17 8 0 1.422176 0.001519 1.740263 18 1 0 0.601876 2.465053 -0.758736 19 1 0 0.601052 -2.466256 -0.757496 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0053600 0.7010858 0.6545865 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.7090972958 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rwz15\Desktop\Zcomp\exercise 3\cheal pm6 opt+freq ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000455 0.000009 0.000060 Ang= 0.05 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.400179435206E-02 A.U. after 12 cycles NFock= 11 Conv=0.80D-08 -V/T= 1.0001 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000064438 0.000059481 -0.000000170 2 6 -0.000007774 0.000018498 0.000012230 3 6 -0.000007955 -0.000001667 0.000005955 4 6 0.000004922 0.000005117 -0.000010562 5 6 0.000002655 -0.000003516 -0.000005090 6 6 -0.000006618 0.000002138 0.000005875 7 6 0.000083264 -0.000067770 0.000000206 8 6 -0.000018469 0.000004522 -0.000014823 9 1 0.000001136 -0.000000243 0.000003762 10 1 0.000002621 -0.000000045 0.000005288 11 1 -0.000000377 0.000000301 -0.000001673 12 1 -0.000000680 0.000000133 -0.000000624 13 1 -0.000005467 -0.000000513 -0.000004468 14 1 0.000011662 0.000003786 0.000005140 15 16 0.000006668 -0.000027841 0.000006516 16 8 -0.000000802 0.000012237 -0.000002254 17 8 0.000000593 0.000002445 -0.000000391 18 1 0.000003253 -0.000006101 0.000001346 19 1 -0.000004193 -0.000000963 -0.000006264 ------------------------------------------------------------------- Cartesian Forces: Max 0.000083264 RMS 0.000019715 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000095876 RMS 0.000010587 Search for a saddle point. Step number 21 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 11 12 13 14 15 16 17 18 19 20 21 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 Eigenvalues --- -0.04431 0.00130 0.00643 0.00832 0.01126 Eigenvalues --- 0.01183 0.01246 0.01555 0.01841 0.02070 Eigenvalues --- 0.02238 0.02664 0.02712 0.02800 0.02967 Eigenvalues --- 0.03017 0.03530 0.03776 0.04296 0.04319 Eigenvalues --- 0.04754 0.05099 0.05404 0.06303 0.10402 Eigenvalues --- 0.10450 0.10908 0.11309 0.11410 0.11542 Eigenvalues --- 0.14994 0.15415 0.16111 0.25681 0.25778 Eigenvalues --- 0.26179 0.26333 0.26969 0.27086 0.27700 Eigenvalues --- 0.28125 0.32340 0.37549 0.39446 0.48780 Eigenvalues --- 0.49888 0.51298 0.52015 0.53499 0.54245 Eigenvalues --- 0.71157 Eigenvectors required to have negative eigenvalues: R17 R14 D19 D9 D22 1 0.58444 0.56373 0.25273 -0.22541 0.20801 D12 A31 A28 A22 D41 1 -0.17955 -0.13471 -0.12284 -0.10439 -0.09003 RFO step: Lambda0=3.244781457D-10 Lambda=-6.96998847D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00023353 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75868 -0.00001 0.00000 0.00002 0.00002 2.75870 R2 2.75389 0.00000 0.00000 0.00001 0.00001 2.75390 R3 2.59727 -0.00010 0.00000 -0.00023 -0.00023 2.59704 R4 2.75394 0.00000 0.00000 -0.00001 -0.00001 2.75393 R5 2.59696 0.00000 0.00000 0.00004 0.00004 2.59701 R6 2.56039 0.00001 0.00000 0.00001 0.00001 2.56040 R7 2.05960 0.00000 0.00000 0.00000 0.00000 2.05960 R8 2.73629 0.00000 0.00000 0.00000 0.00000 2.73629 R9 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R10 2.56041 0.00000 0.00000 0.00000 0.00000 2.56041 R11 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R12 2.05960 0.00000 0.00000 0.00000 0.00000 2.05960 R13 2.05205 0.00000 0.00000 -0.00001 -0.00001 2.05204 R14 4.47379 0.00000 0.00000 0.00070 0.00070 4.47449 R15 2.04848 -0.00001 0.00000 0.00000 0.00000 2.04848 R16 2.05201 0.00000 0.00000 0.00002 0.00002 2.05203 R17 4.47592 -0.00002 0.00000 -0.00066 -0.00066 4.47526 R18 2.04846 0.00000 0.00000 0.00001 0.00001 2.04848 R19 2.69422 0.00000 0.00000 -0.00001 -0.00001 2.69421 R20 2.69084 0.00000 0.00000 0.00000 0.00000 2.69084 A1 2.05910 0.00000 0.00000 0.00001 0.00001 2.05910 A2 2.09122 0.00000 0.00000 -0.00010 -0.00010 2.09112 A3 2.11844 0.00000 0.00000 0.00009 0.00009 2.11853 A4 2.05909 0.00000 0.00000 -0.00001 -0.00001 2.05908 A5 2.09121 0.00000 0.00000 -0.00002 -0.00002 2.09120 A6 2.11847 0.00000 0.00000 0.00000 0.00000 2.11848 A7 2.11904 0.00000 0.00000 0.00001 0.00001 2.11905 A8 2.04452 0.00000 0.00000 0.00000 0.00000 2.04453 A9 2.11949 0.00000 0.00000 -0.00001 -0.00001 2.11948 A10 2.10477 0.00000 0.00000 0.00000 0.00000 2.10477 A11 2.12273 0.00000 0.00000 -0.00001 -0.00001 2.12273 A12 2.05568 0.00000 0.00000 0.00000 0.00000 2.05568 A13 2.10476 0.00000 0.00000 0.00000 0.00000 2.10476 A14 2.05568 0.00000 0.00000 0.00000 0.00000 2.05568 A15 2.12274 0.00000 0.00000 0.00000 0.00000 2.12273 A16 2.11905 0.00000 0.00000 0.00000 0.00000 2.11905 A17 2.04453 0.00000 0.00000 -0.00001 -0.00001 2.04452 A18 2.11947 0.00000 0.00000 0.00001 0.00001 2.11948 A19 2.16671 0.00001 0.00000 0.00016 0.00016 2.16687 A20 1.59465 0.00001 0.00000 -0.00014 -0.00014 1.59451 A21 2.11517 -0.00001 0.00000 0.00000 0.00000 2.11517 A22 1.44650 -0.00001 0.00000 -0.00019 -0.00019 1.44630 A23 1.95099 0.00000 0.00000 -0.00007 -0.00007 1.95092 A24 1.97770 -0.00001 0.00000 0.00010 0.00010 1.97780 A25 2.16712 -0.00001 0.00000 -0.00013 -0.00013 2.16699 A26 1.59417 0.00000 0.00000 0.00013 0.00013 1.59429 A27 2.11520 0.00001 0.00000 0.00002 0.00002 2.11522 A28 1.44568 0.00001 0.00000 0.00026 0.00026 1.44593 A29 1.95083 0.00000 0.00000 0.00002 0.00002 1.95084 A30 1.97829 -0.00001 0.00000 -0.00018 -0.00018 1.97811 A31 1.27909 -0.00001 0.00000 -0.00010 -0.00010 1.27899 A32 1.86975 0.00000 0.00000 0.00003 0.00003 1.86977 A33 1.98225 0.00000 0.00000 0.00004 0.00004 1.98229 A34 1.86889 0.00000 0.00000 0.00015 0.00015 1.86905 A35 1.98266 0.00001 0.00000 -0.00019 -0.00019 1.98247 A36 2.24420 0.00000 0.00000 0.00002 0.00002 2.24423 D1 -0.00034 0.00000 0.00000 0.00019 0.00019 -0.00015 D2 -2.96289 0.00000 0.00000 0.00031 0.00031 -2.96258 D3 2.96207 0.00000 0.00000 0.00019 0.00019 2.96226 D4 -0.00047 0.00000 0.00000 0.00031 0.00031 -0.00016 D5 -0.02529 0.00000 0.00000 -0.00004 -0.00004 -0.02533 D6 3.13356 0.00000 0.00000 -0.00007 -0.00007 3.13349 D7 -2.98476 0.00000 0.00000 -0.00002 -0.00002 -2.98478 D8 0.17408 0.00000 0.00000 -0.00005 -0.00005 0.17404 D9 0.64367 0.00000 0.00000 -0.00048 -0.00048 0.64318 D10 -0.79307 -0.00001 0.00000 -0.00014 -0.00014 -0.79321 D11 -2.86135 0.00000 0.00000 -0.00017 -0.00017 -2.86152 D12 -2.68334 0.00000 0.00000 -0.00049 -0.00049 -2.68383 D13 2.16311 0.00000 0.00000 -0.00015 -0.00015 2.16296 D14 0.09483 0.00000 0.00000 -0.00018 -0.00018 0.09465 D15 0.02568 0.00000 0.00000 -0.00019 -0.00019 0.02549 D16 -3.13300 0.00000 0.00000 -0.00021 -0.00021 -3.13321 D17 2.98529 0.00000 0.00000 -0.00032 -0.00032 2.98497 D18 -0.17340 0.00000 0.00000 -0.00034 -0.00034 -0.17373 D19 -0.64222 0.00000 0.00000 -0.00034 -0.00034 -0.64256 D20 0.79316 0.00001 0.00000 0.00007 0.00007 0.79323 D21 2.86183 0.00000 0.00000 -0.00005 -0.00005 2.86178 D22 2.68465 0.00000 0.00000 -0.00021 -0.00021 2.68444 D23 -2.16315 0.00000 0.00000 0.00020 0.00020 -2.16295 D24 -0.09448 0.00000 0.00000 0.00008 0.00008 -0.09440 D25 -0.02604 0.00000 0.00000 0.00004 0.00004 -0.02600 D26 3.12080 0.00000 0.00000 -0.00003 -0.00003 3.12078 D27 3.13338 0.00000 0.00000 0.00006 0.00006 3.13344 D28 -0.00296 0.00000 0.00000 -0.00001 -0.00001 -0.00297 D29 -0.00026 0.00000 0.00000 0.00012 0.00012 -0.00015 D30 -3.13690 0.00000 0.00000 0.00007 0.00007 -3.13683 D31 3.13627 0.00000 0.00000 0.00018 0.00018 3.13646 D32 -0.00036 0.00000 0.00000 0.00014 0.00014 -0.00023 D33 0.02625 0.00000 0.00000 -0.00012 -0.00012 0.02613 D34 -3.13334 0.00000 0.00000 -0.00009 -0.00009 -3.13342 D35 -3.12049 0.00000 0.00000 -0.00007 -0.00007 -3.12056 D36 0.00311 0.00000 0.00000 -0.00004 -0.00004 0.00307 D37 0.87949 0.00001 0.00000 0.00021 0.00021 0.87971 D38 2.68067 0.00001 0.00000 0.00035 0.00035 2.68102 D39 -1.02233 0.00001 0.00000 0.00047 0.00047 -1.02186 D40 -1.28908 0.00000 0.00000 0.00002 0.00002 -1.28906 D41 0.51210 0.00000 0.00000 0.00016 0.00016 0.51226 D42 3.09228 0.00000 0.00000 0.00028 0.00028 3.09256 D43 3.06212 0.00000 0.00000 0.00017 0.00017 3.06229 D44 -1.41989 0.00000 0.00000 0.00031 0.00031 -1.41958 D45 1.16030 0.00000 0.00000 0.00043 0.00043 1.16073 D46 -0.87970 0.00001 0.00000 -0.00003 -0.00003 -0.87973 D47 -2.68200 0.00001 0.00000 0.00001 0.00001 -2.68199 D48 1.02160 0.00000 0.00000 0.00001 0.00001 1.02161 D49 1.28940 0.00000 0.00000 -0.00019 -0.00019 1.28921 D50 -0.51290 0.00000 0.00000 -0.00015 -0.00015 -0.51305 D51 -3.09248 -0.00001 0.00000 -0.00015 -0.00015 -3.09263 D52 -3.06230 0.00000 0.00000 -0.00007 -0.00007 -3.06236 D53 1.41859 0.00001 0.00000 -0.00003 -0.00003 1.41856 D54 -1.16100 0.00000 0.00000 -0.00003 -0.00003 -1.16102 Item Value Threshold Converged? Maximum Force 0.000096 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.001047 0.001800 YES RMS Displacement 0.000234 0.001200 YES Predicted change in Energy=-3.468783D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4598 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4573 -DE/DX = 0.0 ! ! R3 R(1,7) 1.3744 -DE/DX = -0.0001 ! ! R4 R(2,3) 1.4573 -DE/DX = 0.0 ! ! R5 R(2,8) 1.3743 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3549 -DE/DX = 0.0 ! ! R7 R(3,9) 1.0899 -DE/DX = 0.0 ! ! R8 R(4,5) 1.448 -DE/DX = 0.0 ! ! R9 R(4,10) 1.0895 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3549 -DE/DX = 0.0 ! ! R11 R(5,11) 1.0895 -DE/DX = 0.0 ! ! R12 R(6,12) 1.0899 -DE/DX = 0.0 ! ! R13 R(7,13) 1.0859 -DE/DX = 0.0 ! ! R14 R(7,15) 2.3674 -DE/DX = 0.0 ! ! R15 R(7,18) 1.084 -DE/DX = 0.0 ! ! R16 R(8,14) 1.0859 -DE/DX = 0.0 ! ! R17 R(8,15) 2.3686 -DE/DX = 0.0 ! ! R18 R(8,19) 1.084 -DE/DX = 0.0 ! ! R19 R(15,16) 1.4257 -DE/DX = 0.0 ! ! R20 R(15,17) 1.4239 -DE/DX = 0.0 ! ! A1 A(2,1,6) 117.9777 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.8179 -DE/DX = 0.0 ! ! A3 A(6,1,7) 121.3775 -DE/DX = 0.0 ! ! A4 A(1,2,3) 117.9771 -DE/DX = 0.0 ! ! A5 A(1,2,8) 119.8176 -DE/DX = 0.0 ! ! A6 A(3,2,8) 121.3796 -DE/DX = 0.0 ! ! A7 A(2,3,4) 121.412 -DE/DX = 0.0 ! ! A8 A(2,3,9) 117.1426 -DE/DX = 0.0 ! ! A9 A(4,3,9) 121.4379 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.5942 -DE/DX = 0.0 ! ! A11 A(3,4,10) 121.6236 -DE/DX = 0.0 ! ! A12 A(5,4,10) 117.7815 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.5938 -DE/DX = 0.0 ! ! A14 A(4,5,11) 117.7818 -DE/DX = 0.0 ! ! A15 A(6,5,11) 121.6238 -DE/DX = 0.0 ! ! A16 A(1,6,5) 121.4126 -DE/DX = 0.0 ! ! A17 A(1,6,12) 117.143 -DE/DX = 0.0 ! ! A18 A(5,6,12) 121.4368 -DE/DX = 0.0 ! ! A19 A(1,7,13) 124.1432 -DE/DX = 0.0 ! ! A20 A(1,7,15) 91.3669 -DE/DX = 0.0 ! ! A21 A(1,7,18) 121.1901 -DE/DX = 0.0 ! ! A22 A(13,7,15) 82.8781 -DE/DX = 0.0 ! ! A23 A(13,7,18) 111.7832 -DE/DX = 0.0 ! ! A24 A(15,7,18) 113.314 -DE/DX = 0.0 ! ! A25 A(2,8,14) 124.1668 -DE/DX = 0.0 ! ! A26 A(2,8,15) 91.339 -DE/DX = 0.0 ! ! A27 A(2,8,19) 121.192 -DE/DX = 0.0 ! ! A28 A(14,8,15) 82.8312 -DE/DX = 0.0 ! ! A29 A(14,8,19) 111.7741 -DE/DX = 0.0 ! ! A30 A(15,8,19) 113.3475 -DE/DX = 0.0 ! ! A31 A(7,15,8) 73.2867 -DE/DX = 0.0 ! ! A32 A(7,15,16) 107.1287 -DE/DX = 0.0 ! ! A33 A(7,15,17) 113.5747 -DE/DX = 0.0 ! ! A34 A(8,15,16) 107.0796 -DE/DX = 0.0 ! ! A35 A(8,15,17) 113.5982 -DE/DX = 0.0 ! ! A36 A(16,15,17) 128.5834 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.0196 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -169.7609 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 169.7143 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) -0.0271 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -1.4489 -DE/DX = 0.0 ! ! D6 D(2,1,6,12) 179.5396 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) -171.0143 -DE/DX = 0.0 ! ! D8 D(7,1,6,12) 9.9742 -DE/DX = 0.0 ! ! D9 D(2,1,7,13) 36.8793 -DE/DX = 0.0 ! ! D10 D(2,1,7,15) -45.4394 -DE/DX = 0.0 ! ! D11 D(2,1,7,18) -163.9434 -DE/DX = 0.0 ! ! D12 D(6,1,7,13) -153.7441 -DE/DX = 0.0 ! ! D13 D(6,1,7,15) 123.9372 -DE/DX = 0.0 ! ! D14 D(6,1,7,18) 5.4332 -DE/DX = 0.0 ! ! D15 D(1,2,3,4) 1.4715 -DE/DX = 0.0 ! ! D16 D(1,2,3,9) -179.5078 -DE/DX = 0.0 ! ! D17 D(8,2,3,4) 171.0442 -DE/DX = 0.0 ! ! D18 D(8,2,3,9) -9.9351 -DE/DX = 0.0 ! ! D19 D(1,2,8,14) -36.7967 -DE/DX = 0.0 ! ! D20 D(1,2,8,15) 45.4447 -DE/DX = 0.0 ! ! D21 D(1,2,8,19) 163.9707 -DE/DX = 0.0 ! ! D22 D(3,2,8,14) 153.8192 -DE/DX = 0.0 ! ! D23 D(3,2,8,15) -123.9394 -DE/DX = 0.0 ! ! D24 D(3,2,8,19) -5.4134 -DE/DX = 0.0 ! ! D25 D(2,3,4,5) -1.4921 -DE/DX = 0.0 ! ! D26 D(2,3,4,10) 178.8089 -DE/DX = 0.0 ! ! D27 D(9,3,4,5) 179.5293 -DE/DX = 0.0 ! ! D28 D(9,3,4,10) -0.1697 -DE/DX = 0.0 ! ! D29 D(3,4,5,6) -0.0151 -DE/DX = 0.0 ! ! D30 D(3,4,5,11) -179.731 -DE/DX = 0.0 ! ! D31 D(10,4,5,6) 179.6953 -DE/DX = 0.0 ! ! D32 D(10,4,5,11) -0.0207 -DE/DX = 0.0 ! ! D33 D(4,5,6,1) 1.5041 -DE/DX = 0.0 ! ! D34 D(4,5,6,12) -179.5269 -DE/DX = 0.0 ! ! D35 D(11,5,6,1) -178.7911 -DE/DX = 0.0 ! ! D36 D(11,5,6,12) 0.1779 -DE/DX = 0.0 ! ! D37 D(1,7,15,8) 50.3912 -DE/DX = 0.0 ! ! D38 D(1,7,15,16) 153.5911 -DE/DX = 0.0 ! ! D39 D(1,7,15,17) -58.5751 -DE/DX = 0.0 ! ! D40 D(13,7,15,8) -73.8589 -DE/DX = 0.0 ! ! D41 D(13,7,15,16) 29.341 -DE/DX = 0.0 ! ! D42 D(13,7,15,17) 177.1748 -DE/DX = 0.0 ! ! D43 D(18,7,15,8) 175.4465 -DE/DX = 0.0 ! ! D44 D(18,7,15,16) -81.3536 -DE/DX = 0.0 ! ! D45 D(18,7,15,17) 66.4802 -DE/DX = 0.0 ! ! D46 D(2,8,15,7) -50.4032 -DE/DX = 0.0 ! ! D47 D(2,8,15,16) -153.6673 -DE/DX = 0.0 ! ! D48 D(2,8,15,17) 58.5333 -DE/DX = 0.0 ! ! D49 D(14,8,15,7) 73.8772 -DE/DX = 0.0 ! ! D50 D(14,8,15,16) -29.3869 -DE/DX = 0.0 ! ! D51 D(14,8,15,17) -177.1863 -DE/DX = 0.0 ! ! D52 D(19,8,15,7) -175.4567 -DE/DX = 0.0 ! ! D53 D(19,8,15,16) 81.2793 -DE/DX = 0.0 ! ! D54 D(19,8,15,17) -66.5202 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.804872 0.741695 0.417786 2 6 0 0.782332 -0.717284 0.462300 3 6 0 1.952436 -1.434377 -0.028025 4 6 0 3.044461 -0.775199 -0.484889 5 6 0 3.066958 0.671946 -0.528686 6 6 0 1.996234 1.391127 -0.113817 7 6 0 -0.345605 1.450914 0.667652 8 6 0 -0.388985 -1.374012 0.754359 9 1 0 1.917751 -2.523249 0.003861 10 1 0 3.928443 -1.307647 -0.834403 11 1 0 3.966849 1.154589 -0.908598 12 1 0 1.995409 2.480486 -0.147900 13 1 0 -1.090717 1.164030 1.403639 14 1 0 -1.124695 -1.019644 1.470100 15 16 0 -1.602845 0.014074 -0.732188 16 8 0 -2.950199 0.048224 -0.267279 17 8 0 -1.127181 -0.033724 -2.073471 18 1 0 -0.430509 2.496862 0.395875 19 1 0 -0.506381 -2.431541 0.547225 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459831 0.000000 3 C 2.500188 1.457322 0.000000 4 C 2.851587 2.453110 1.354901 0.000000 5 C 2.453102 2.851583 2.435040 1.447983 0.000000 6 C 1.457295 2.500173 2.827146 2.435044 1.354912 7 C 1.374416 2.452650 3.753647 4.216215 3.699135 8 C 2.452506 1.374254 2.469417 3.699035 4.216122 9 H 3.474147 2.181938 1.089891 2.136360 3.437086 10 H 3.940111 3.453691 2.137968 1.089535 2.180460 11 H 3.453676 3.940104 3.396471 2.180461 1.089532 12 H 2.181920 3.474138 3.916934 3.437085 2.136359 13 H 2.177965 2.816696 4.249961 4.942352 4.611105 14 H 2.816542 2.178035 3.447481 4.611247 4.942325 15 S 2.765677 2.765999 3.903060 4.720334 4.720303 16 O 3.879533 3.879443 5.127493 6.054860 6.055043 17 O 3.246607 3.247094 3.953444 4.525038 4.524945 18 H 2.146452 3.436004 4.616574 4.853611 4.051840 19 H 3.435922 2.146316 2.714964 4.051815 4.853655 6 7 8 9 10 6 C 0.000000 7 C 2.469510 0.000000 8 C 3.753530 2.826588 0.000000 9 H 3.916931 4.621403 2.684217 0.000000 10 H 3.396477 5.304084 4.600951 2.494647 0.000000 11 H 2.137978 4.601046 5.304011 4.307886 2.463653 12 H 1.089892 2.684305 4.621316 5.006639 4.307883 13 H 3.447247 1.085896 2.712130 4.960473 6.025777 14 H 4.249801 2.711929 1.085878 3.696913 5.561285 15 S 3.902823 2.367427 2.368556 4.401632 5.687929 16 O 5.127782 3.102507 3.102631 5.512071 7.033899 17 O 3.952994 3.213840 3.215264 4.447994 5.358871 18 H 2.715054 1.084010 3.887659 5.556034 5.915094 19 H 4.616584 3.887648 1.083999 2.485975 4.779090 11 12 13 14 15 11 H 0.000000 12 H 2.494642 0.000000 13 H 5.561070 3.696553 0.000000 14 H 6.025721 4.960230 2.184949 0.000000 15 S 5.688003 4.401365 2.479199 2.479369 0.000000 16 O 7.034265 5.512640 2.737639 2.737022 1.425718 17 O 5.358932 4.447431 3.677803 3.678170 1.423932 18 H 4.779132 2.486170 1.796636 3.741879 2.968355 19 H 5.915195 5.556092 3.742062 1.796515 2.969875 16 17 18 19 16 O 0.000000 17 O 2.567575 0.000000 18 H 3.575533 3.603732 0.000000 19 H 3.575597 3.605961 4.931309 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 -0.656004 0.729494 -0.645461 2 6 0 -0.656150 -0.730337 -0.644810 3 6 0 -1.801763 -1.413617 -0.057882 4 6 0 -2.852984 -0.723701 0.446805 5 6 0 -2.853002 0.724281 0.445813 6 6 0 -1.801653 1.413528 -0.059549 7 6 0 0.485442 1.412648 -0.991039 8 6 0 0.484863 -1.413940 -0.990277 9 1 0 -1.783961 -2.503363 -0.057208 10 1 0 -3.719688 -1.231256 0.869058 11 1 0 -3.719867 1.232395 0.867056 12 1 0 -1.783874 2.503275 -0.060323 13 1 0 1.177528 1.091571 -1.763759 14 1 0 1.177562 -1.093378 -1.762636 15 16 0 1.810856 0.000395 0.370406 16 8 0 3.125723 -0.000832 -0.180769 17 8 0 1.422176 0.001519 1.740263 18 1 0 0.601876 2.465053 -0.758736 19 1 0 0.601052 -2.466256 -0.757496 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0053600 0.7010858 0.6545865 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.17909 -1.10951 -1.09179 -1.03166 -0.99733 Alpha occ. eigenvalues -- -0.91014 -0.85897 -0.78218 -0.73674 -0.73125 Alpha occ. eigenvalues -- -0.64087 -0.61988 -0.60120 -0.55495 -0.55255 Alpha occ. eigenvalues -- -0.54159 -0.53718 -0.53272 -0.52193 -0.51226 Alpha occ. eigenvalues -- -0.48192 -0.46679 -0.44362 -0.43514 -0.43166 Alpha occ. eigenvalues -- -0.41522 -0.39890 -0.32950 -0.32937 Alpha virt. eigenvalues -- -0.05485 -0.01559 0.01625 0.02778 0.04674 Alpha virt. eigenvalues -- 0.08205 0.10204 0.13077 0.13406 0.14856 Alpha virt. eigenvalues -- 0.15965 0.16993 0.17579 0.18357 0.19662 Alpha virt. eigenvalues -- 0.19752 0.20191 0.20424 0.20817 0.21388 Alpha virt. eigenvalues -- 0.21510 0.21532 0.22059 0.28953 0.29294 Alpha virt. eigenvalues -- 0.30123 0.30211 0.33742 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17909 -1.10951 -1.09179 -1.03166 -0.99733 1 1 C 1S 0.06065 0.41297 -0.05953 -0.25027 -0.30077 2 1PX 0.02543 -0.02951 0.00348 -0.18554 0.00024 3 1PY -0.01003 -0.06034 0.00584 0.02717 -0.20439 4 1PZ 0.00350 0.03339 0.00417 0.06578 -0.01889 5 2 C 1S 0.06064 0.41302 -0.05961 -0.25042 0.30066 6 1PX 0.02542 -0.02948 0.00345 -0.18555 -0.00032 7 1PY 0.01004 0.06034 -0.00578 -0.02699 -0.20439 8 1PZ 0.00348 0.03332 0.00417 0.06585 0.01907 9 3 C 1S 0.01805 0.32679 -0.04902 0.17451 0.38236 10 1PX 0.00965 0.01725 0.00022 -0.15223 0.03730 11 1PY 0.00712 0.11651 -0.01663 0.06357 0.00330 12 1PZ -0.00276 -0.00822 0.00173 0.06940 -0.01755 13 4 C 1S 0.00847 0.29624 -0.04782 0.38772 0.17285 14 1PX 0.00569 0.09899 -0.01417 0.03794 0.07633 15 1PY 0.00161 0.04475 -0.00722 0.06443 -0.11993 16 1PZ -0.00227 -0.04785 0.00738 -0.01982 -0.03659 17 5 C 1S 0.00847 0.29623 -0.04781 0.38775 -0.17278 18 1PX 0.00569 0.09899 -0.01416 0.03797 -0.07635 19 1PY -0.00162 -0.04482 0.00724 -0.06444 -0.11990 20 1PZ -0.00227 -0.04778 0.00737 -0.01974 0.03672 21 6 C 1S 0.01805 0.32676 -0.04897 0.17463 -0.38236 22 1PX 0.00965 0.01724 0.00024 -0.15221 -0.03735 23 1PY -0.00713 -0.11652 0.01664 -0.06348 0.00332 24 1PZ -0.00275 -0.00807 0.00170 0.06943 0.01755 25 7 C 1S 0.06751 0.19927 -0.05034 -0.31637 -0.30278 26 1PX 0.00852 -0.08851 -0.00023 0.05477 0.09977 27 1PY -0.02723 -0.06514 0.01343 0.07967 -0.00184 28 1PZ 0.01850 0.02933 0.00670 -0.00869 -0.03423 29 8 C 1S 0.06745 0.19933 -0.05045 -0.31649 0.30262 30 1PX 0.00850 -0.08852 -0.00021 0.05480 -0.09978 31 1PY 0.02723 0.06520 -0.01343 -0.07970 -0.00183 32 1PZ 0.01845 0.02933 0.00666 -0.00870 0.03429 33 9 H 1S 0.00608 0.09962 -0.01539 0.04580 0.17474 34 10 H 1S 0.00150 0.08384 -0.01417 0.14411 0.06976 35 11 H 1S 0.00150 0.08383 -0.01416 0.14412 -0.06973 36 12 H 1S 0.00608 0.09961 -0.01537 0.04585 -0.17474 37 13 H 1S 0.03844 0.06962 -0.03629 -0.14305 -0.09390 38 14 H 1S 0.03843 0.06962 -0.03632 -0.14307 0.09378 39 15 S 1S 0.63389 -0.02776 -0.00744 -0.02251 -0.00005 40 1PX 0.15145 -0.12073 -0.30228 0.09628 0.00004 41 1PY 0.00001 0.00006 0.00044 -0.00001 -0.04854 42 1PZ 0.14318 0.00141 0.36670 0.07497 0.00013 43 1D 0 0.04156 0.00557 0.07699 0.00423 0.00001 44 1D+1 -0.07306 0.01519 0.00933 -0.01605 -0.00001 45 1D-1 0.00013 -0.00001 0.00005 0.00002 0.00366 46 1D+2 0.05202 -0.01259 -0.04377 0.00717 0.00000 47 1D-2 -0.00012 0.00002 0.00006 -0.00002 0.00448 48 16 O 1S 0.42850 -0.15829 -0.57017 0.08785 0.00000 49 1PX -0.22781 0.04861 0.17944 -0.00867 0.00001 50 1PY 0.00024 -0.00006 -0.00015 0.00003 -0.01147 51 1PZ 0.12379 -0.03187 -0.04361 0.03046 0.00002 52 17 O 1S 0.44564 0.02139 0.58785 0.06688 0.00013 53 1PX 0.09690 -0.01911 0.02871 0.02637 0.00002 54 1PY -0.00021 0.00000 -0.00013 -0.00002 -0.01148 55 1PZ -0.24614 -0.00876 -0.18224 -0.00623 0.00000 56 18 H 1S 0.02309 0.06505 -0.01683 -0.10628 -0.14080 57 19 H 1S 0.02306 0.06506 -0.01688 -0.10632 0.14074 6 7 8 9 10 O O O O O Eigenvalues -- -0.91014 -0.85897 -0.78218 -0.73674 -0.73125 1 1 C 1S 0.13114 -0.19812 0.20644 0.21143 -0.02889 2 1PX 0.15863 0.21369 0.04182 -0.13341 -0.03403 3 1PY 0.08665 0.07064 -0.31043 0.12628 -0.04711 4 1PZ -0.05864 -0.08259 -0.03350 0.06243 0.05951 5 2 C 1S -0.13126 -0.19798 0.20636 -0.21126 -0.03023 6 1PX -0.15851 0.21372 0.04188 0.13370 -0.03307 7 1PY 0.08670 -0.07086 0.31044 0.12581 0.04795 8 1PZ 0.05864 -0.08261 -0.03379 -0.06305 0.05902 9 3 C 1S 0.28197 -0.18684 -0.29079 -0.12669 0.03921 10 1PX -0.16706 -0.14961 0.01803 -0.26164 -0.01172 11 1PY 0.01303 -0.01750 0.19786 0.01174 0.01231 12 1PZ 0.07695 0.07982 -0.01365 0.13099 0.01599 13 4 C 1S 0.28042 0.29479 0.10224 0.24455 -0.03304 14 1PX 0.06406 -0.15315 -0.10915 -0.06774 0.05653 15 1PY -0.18573 0.11626 0.20263 -0.15074 -0.03177 16 1PZ -0.03169 0.07630 0.05041 0.03405 -0.02267 17 5 C 1S -0.28031 0.29495 0.10217 -0.24432 -0.03464 18 1PX -0.06410 -0.15314 -0.10915 0.06738 0.05702 19 1PY -0.18572 -0.11605 -0.20261 -0.15094 0.03076 20 1PZ 0.03195 0.07643 0.05065 -0.03366 -0.02294 21 6 C 1S -0.28201 -0.18676 -0.29078 0.12647 0.04009 22 1PX 0.16702 -0.14975 0.01810 0.26170 -0.01003 23 1PY 0.01294 0.01759 -0.19787 0.01172 -0.01222 24 1PZ -0.07688 0.07985 -0.01344 -0.13104 0.01514 25 7 C 1S 0.35988 0.28074 -0.16837 -0.24304 -0.08921 26 1PX -0.03073 0.10642 -0.06145 -0.20078 0.06932 27 1PY 0.00316 0.01002 -0.17410 -0.06859 -0.05526 28 1PZ 0.00220 -0.04933 0.01189 0.08745 0.04819 29 8 C 1S -0.35973 0.28089 -0.16836 0.24374 -0.08745 30 1PX 0.03081 0.10637 -0.06137 0.20035 0.07058 31 1PY 0.00313 -0.01008 0.17415 -0.06905 0.05472 32 1PZ -0.00225 -0.04933 0.01175 -0.08781 0.04742 33 9 H 1S 0.11674 -0.07305 -0.24979 -0.06684 0.00902 34 10 H 1S 0.13800 0.18811 0.05358 0.19414 -0.03934 35 11 H 1S -0.13794 0.18820 0.05353 -0.19386 -0.04063 36 12 H 1S -0.11675 -0.07302 -0.24977 0.06684 0.00948 37 13 H 1S 0.14836 0.19269 -0.08305 -0.20651 -0.02163 38 14 H 1S -0.14824 0.19276 -0.08302 0.20678 -0.02013 39 15 S 1S 0.00011 0.09480 -0.00696 -0.00172 0.50447 40 1PX -0.00007 -0.08010 -0.00410 0.00024 -0.06771 41 1PY 0.06998 0.00004 -0.00007 -0.09163 -0.00029 42 1PZ -0.00015 -0.07203 0.00408 0.00031 -0.05750 43 1D 0 0.00000 0.00157 -0.00217 0.00002 -0.00670 44 1D+1 0.00002 0.01224 -0.00061 -0.00004 0.00939 45 1D-1 -0.00591 -0.00002 0.00001 0.00686 0.00000 46 1D+2 0.00000 -0.01093 0.00657 0.00003 -0.00919 47 1D-2 -0.00545 0.00001 0.00000 0.00141 0.00002 48 16 O 1S -0.00006 -0.12087 0.02812 0.00164 -0.49636 49 1PX -0.00001 -0.02793 0.00613 0.00085 -0.26849 50 1PY 0.02048 0.00000 -0.00003 -0.04507 0.00009 51 1PZ -0.00003 -0.02671 0.00337 -0.00026 0.09327 52 17 O 1S -0.00013 -0.06140 -0.00524 0.00168 -0.49783 53 1PX -0.00002 -0.01719 -0.00462 -0.00018 0.05770 54 1PY 0.01826 0.00001 -0.00003 -0.03524 -0.00033 55 1PZ -0.00003 -0.02297 -0.00207 0.00095 -0.28198 56 18 H 1S 0.16447 0.13487 -0.18088 -0.15825 -0.06328 57 19 H 1S -0.16439 0.13494 -0.18089 0.15872 -0.06213 11 12 13 14 15 O O O O O Eigenvalues -- -0.64087 -0.61988 -0.60120 -0.55495 -0.55255 1 1 C 1S -0.09118 -0.03615 -0.20628 0.06033 0.03543 2 1PX -0.15952 0.11671 -0.15310 -0.21483 -0.01723 3 1PY -0.08581 -0.24201 -0.08112 -0.06336 -0.00579 4 1PZ 0.04434 -0.09966 0.06023 -0.19820 0.05976 5 2 C 1S -0.09119 -0.03624 0.20622 0.06030 -0.03514 6 1PX -0.15954 0.11663 0.15307 -0.21483 0.01639 7 1PY 0.08587 0.24194 -0.08103 0.06329 -0.00526 8 1PZ 0.04429 -0.09977 -0.06046 -0.19786 -0.06021 9 3 C 1S -0.01671 0.07904 -0.18144 0.00937 -0.01524 10 1PX -0.04761 -0.24746 -0.02748 0.03372 -0.01256 11 1PY 0.28503 -0.10188 0.21386 -0.04462 -0.11445 12 1PZ 0.00972 0.10549 0.01282 -0.17760 -0.01130 13 4 C 1S -0.03381 -0.02867 0.19131 -0.01653 -0.00969 14 1PX 0.29622 0.09780 -0.13505 -0.17963 -0.05649 15 1PY 0.14645 -0.28807 -0.08713 -0.01962 -0.00573 16 1PZ -0.15064 -0.05434 0.06543 -0.03372 0.02089 17 5 C 1S -0.03376 -0.02851 -0.19133 -0.01652 0.00958 18 1PX 0.29621 0.09768 0.13525 -0.17986 0.05568 19 1PY -0.14662 0.28808 -0.08702 0.01960 -0.00540 20 1PZ -0.15038 -0.05468 -0.06536 -0.03373 -0.02081 21 6 C 1S -0.01676 0.07888 0.18147 0.00929 0.01528 22 1PX -0.04765 -0.24757 0.02721 0.03374 0.01272 23 1PY -0.28505 0.10193 0.21383 0.04461 -0.11421 24 1PZ 0.01008 0.10529 -0.01304 -0.17781 0.01091 25 7 C 1S 0.08110 -0.04418 0.01268 -0.00098 -0.04280 26 1PX 0.23810 0.12626 0.26934 0.04887 0.05467 27 1PY 0.09843 -0.28301 0.21968 0.03975 -0.10455 28 1PZ -0.12290 -0.14866 -0.07495 -0.26635 0.07944 29 8 C 1S 0.08115 -0.04419 -0.01268 -0.00114 0.04270 30 1PX 0.23814 0.12650 -0.26921 0.04896 -0.05424 31 1PY -0.09862 0.28276 0.21993 -0.03988 -0.10474 32 1PZ -0.12290 -0.14878 0.07467 -0.26554 -0.08002 33 9 H 1S -0.19059 0.09618 -0.24198 0.03779 0.07551 34 10 H 1S -0.25361 0.00750 0.21495 0.09173 0.03418 35 11 H 1S -0.25356 0.00768 -0.21502 0.09191 -0.03364 36 12 H 1S -0.19064 0.09605 0.24198 0.03790 -0.07532 37 13 H 1S 0.18423 0.16303 0.11144 0.14610 -0.00809 38 14 H 1S 0.18432 0.16306 -0.11135 0.14564 0.00847 39 15 S 1S -0.02244 -0.01769 -0.00001 -0.06095 -0.00005 40 1PX -0.01029 -0.08509 0.00008 0.34074 0.00067 41 1PY 0.00006 -0.00019 0.07809 -0.00097 0.57671 42 1PZ -0.05236 -0.11609 -0.00009 0.06280 -0.00048 43 1D 0 0.00614 0.00691 0.00000 -0.01580 -0.00006 44 1D+1 -0.00178 -0.00397 0.00000 0.03654 0.00002 45 1D-1 0.00000 0.00000 -0.00011 -0.00008 0.03165 46 1D+2 -0.00764 -0.00209 0.00000 0.01324 0.00005 47 1D-2 0.00000 0.00000 0.00735 -0.00003 0.03647 48 16 O 1S -0.00109 0.04714 -0.00003 -0.25083 -0.00029 49 1PX -0.01100 0.00066 0.00002 -0.22714 -0.00001 50 1PY 0.00001 -0.00020 0.06701 -0.00035 0.52590 51 1PZ -0.04999 -0.11845 -0.00005 0.28910 -0.00018 52 17 O 1S 0.07526 0.11333 0.00006 0.08096 0.00022 53 1PX -0.02531 -0.09340 0.00004 0.27963 0.00048 54 1PY 0.00010 -0.00001 0.05237 -0.00074 0.52312 55 1PZ 0.05541 0.07527 0.00004 0.23671 0.00007 56 18 H 1S 0.09783 -0.20749 0.16445 -0.00658 -0.07726 57 19 H 1S 0.09790 -0.20737 -0.16457 -0.00653 0.07728 16 17 18 19 20 O O O O O Eigenvalues -- -0.54159 -0.53718 -0.53272 -0.52193 -0.51226 1 1 C 1S -0.00983 -0.04512 -0.03334 -0.02211 0.05427 2 1PX 0.14094 0.18379 0.21330 -0.08032 0.03450 3 1PY 0.03832 0.01161 0.16588 0.02695 -0.26638 4 1PZ -0.19178 -0.05708 -0.03142 0.10903 0.14932 5 2 C 1S -0.00998 0.04522 -0.03336 0.02237 0.05420 6 1PX 0.14102 -0.18409 0.21291 0.08039 0.03407 7 1PY -0.03848 0.01201 -0.16591 0.02813 0.26636 8 1PZ -0.19186 0.05699 -0.03121 -0.10872 0.14964 9 3 C 1S -0.02031 0.05667 -0.01013 0.06299 -0.04871 10 1PX -0.20076 -0.02376 -0.08507 -0.07449 -0.08879 11 1PY 0.04778 0.44856 0.03125 -0.09143 0.09234 12 1PZ 0.03036 -0.01010 0.08715 -0.00058 0.17900 13 4 C 1S 0.02475 0.03350 0.03445 -0.05294 -0.02385 14 1PX 0.15365 0.24570 0.18186 0.08155 0.02137 15 1PY -0.04257 0.02351 0.07917 0.01428 -0.33736 16 1PZ -0.12613 -0.12681 -0.04876 -0.05486 0.11614 17 5 C 1S 0.02484 -0.03355 0.03441 0.05284 -0.02410 18 1PX 0.15374 -0.24607 0.18150 -0.08160 0.02186 19 1PY 0.04241 0.02389 -0.07919 0.01580 0.33746 20 1PZ -0.12619 0.12660 -0.04840 0.05506 0.11533 21 6 C 1S -0.02034 -0.05667 -0.01020 -0.06317 -0.04842 22 1PX -0.20068 0.02375 -0.08502 0.07394 -0.08935 23 1PY -0.04817 0.44862 -0.03045 -0.09170 -0.09168 24 1PZ 0.03036 0.00929 0.08722 0.00129 0.17914 25 7 C 1S 0.05296 -0.02350 0.01194 -0.03733 0.03094 26 1PX -0.18506 -0.12688 -0.20323 -0.07002 0.06662 27 1PY -0.01373 -0.05495 -0.09468 0.42095 0.23829 28 1PZ -0.05426 0.10497 0.11688 0.28151 0.17009 29 8 C 1S 0.05297 0.02352 0.01196 0.03749 0.03069 30 1PX -0.18511 0.12709 -0.20299 0.07043 0.06640 31 1PY 0.01371 -0.05522 0.09441 0.41972 -0.24005 32 1PZ -0.05413 -0.10516 0.11679 -0.28102 0.17138 33 9 H 1S -0.04884 -0.29409 -0.03164 0.09085 -0.09274 34 10 H 1S -0.09841 -0.16694 -0.13007 -0.09894 0.12623 35 11 H 1S -0.09840 0.16715 -0.12980 0.09948 0.12564 36 12 H 1S -0.04916 0.29413 -0.03119 -0.09114 -0.09231 37 13 H 1S -0.04714 -0.10689 -0.12573 -0.26500 -0.10404 38 14 H 1S -0.04733 0.10706 -0.12570 0.26452 -0.10511 39 15 S 1S -0.07985 -0.00003 -0.00592 -0.00012 -0.03609 40 1PX 0.13680 -0.00001 0.19345 0.00048 0.12168 41 1PY 0.00042 0.11497 0.00000 0.03329 -0.00023 42 1PZ 0.35748 0.00017 -0.17308 0.00003 0.03169 43 1D 0 0.01780 0.00003 -0.05809 -0.00013 -0.03505 44 1D+1 0.07114 0.00002 0.00337 0.00008 0.03542 45 1D-1 -0.00001 0.01123 -0.00002 0.01415 -0.00010 46 1D+2 -0.01186 -0.00002 0.03434 0.00002 0.00834 47 1D-2 0.00009 0.00573 -0.00002 0.00167 -0.00001 48 16 O 1S 0.08203 0.00020 -0.23866 -0.00031 -0.06657 49 1PX 0.32923 0.00045 -0.39105 -0.00030 -0.04165 50 1PY 0.00027 0.10451 0.00061 0.01951 -0.00003 51 1PZ 0.29993 -0.00006 0.13832 0.00053 0.18711 52 17 O 1S -0.23884 -0.00024 0.22791 0.00018 0.03852 53 1PX 0.35535 0.00020 -0.00618 0.00035 0.10507 54 1PY -0.00010 0.12184 0.00052 0.05764 -0.00023 55 1PZ -0.23640 -0.00045 0.42042 0.00053 0.15292 56 18 H 1S -0.00566 -0.03548 -0.06122 0.31197 0.21849 57 19 H 1S -0.00561 0.03560 -0.06096 -0.31097 0.21980 21 22 23 24 25 O O O O O Eigenvalues -- -0.48192 -0.46679 -0.44362 -0.43514 -0.43166 1 1 C 1S -0.02598 0.06077 -0.00377 0.00077 0.00923 2 1PX 0.06114 -0.29140 -0.08214 -0.02091 0.02608 3 1PY -0.00737 0.03721 0.33876 -0.00030 -0.05383 4 1PZ 0.22910 0.04443 0.04618 0.00063 -0.01139 5 2 C 1S -0.02582 -0.06081 -0.00371 -0.00076 0.00921 6 1PX 0.06085 0.29154 -0.08231 0.02094 0.02608 7 1PY 0.00754 0.03714 -0.33869 -0.00023 0.05383 8 1PZ 0.22931 -0.04393 0.04644 -0.00063 -0.01132 9 3 C 1S 0.03689 0.00582 0.01251 -0.00290 -0.00776 10 1PX 0.22191 -0.27649 0.10206 -0.01603 -0.02178 11 1PY -0.09050 -0.03101 0.30170 -0.00352 -0.04241 12 1PZ 0.23214 0.20684 0.03748 0.01219 0.01340 13 4 C 1S -0.00304 -0.03520 -0.01618 -0.00065 0.00416 14 1PX 0.11434 0.30857 0.00334 0.01387 0.01277 15 1PY 0.16606 -0.00008 -0.31139 -0.00094 0.03731 16 1PZ 0.31087 -0.11363 0.12556 -0.00541 -0.00467 17 5 C 1S -0.00308 0.03518 -0.01616 0.00065 0.00416 18 1PX 0.11465 -0.30836 0.00338 -0.01387 0.01278 19 1PY -0.16562 0.00012 0.31158 -0.00099 -0.03731 20 1PZ 0.31093 0.11419 0.12512 0.00539 -0.00468 21 6 C 1S 0.03687 -0.00581 0.01248 0.00290 -0.00777 22 1PX 0.22138 0.27690 0.10198 0.01602 -0.02187 23 1PY 0.09091 -0.03134 -0.30165 -0.00348 0.04244 24 1PZ 0.23227 -0.20613 0.03802 -0.01218 0.01327 25 7 C 1S 0.00541 -0.05501 0.02253 0.00109 -0.00969 26 1PX 0.14501 0.17798 -0.07013 0.01942 -0.01397 27 1PY -0.15554 0.02468 -0.14065 -0.00680 0.03846 28 1PZ -0.03694 -0.21127 -0.09776 -0.02691 0.04438 29 8 C 1S 0.00536 0.05501 0.02256 -0.00111 -0.00971 30 1PX 0.14553 -0.17770 -0.06991 -0.01940 -0.01388 31 1PY 0.15574 0.02494 0.14082 -0.00679 -0.03840 32 1PZ -0.03716 0.21141 -0.09794 0.02699 0.04449 33 9 H 1S 0.09291 0.02485 -0.25314 0.00107 0.03283 34 10 H 1S -0.03887 -0.25910 0.15417 -0.01149 -0.02333 35 11 H 1S -0.03922 0.25915 0.15411 0.01146 -0.02336 36 12 H 1S 0.09298 -0.02489 -0.25316 -0.00103 0.03283 37 13 H 1S 0.13319 0.16220 0.08032 0.02151 -0.03911 38 14 H 1S 0.13353 -0.16210 0.08048 -0.02153 -0.03908 39 15 S 1S -0.04488 0.00000 -0.00816 0.00000 -0.00141 40 1PX 0.10895 0.00001 0.00854 0.00001 0.05767 41 1PY 0.00011 0.00718 0.00001 0.00352 -0.00007 42 1PZ 0.10282 0.00001 -0.00286 -0.00001 -0.05930 43 1D 0 -0.01206 0.00002 0.03737 -0.00016 0.16678 44 1D+1 0.09910 0.00002 -0.00899 0.00020 0.02139 45 1D-1 -0.00007 -0.00736 0.00007 0.15293 0.00010 46 1D+2 -0.01611 0.00000 -0.01237 -0.00029 -0.09580 47 1D-2 0.00009 0.01769 0.00001 -0.13475 0.00016 48 16 O 1S -0.00367 0.00002 0.00152 0.00000 -0.00019 49 1PX 0.17226 0.00015 -0.02571 -0.00046 -0.12491 50 1PY 0.00017 0.07665 -0.00007 -0.68968 -0.00026 51 1PZ 0.24060 -0.00004 -0.12166 0.00039 -0.67310 52 17 O 1S -0.01530 -0.00001 -0.00788 0.00000 -0.00273 53 1PX 0.28571 0.00009 0.09017 0.00052 0.67390 54 1PY 0.00006 -0.01627 0.00005 0.69065 -0.00047 55 1PZ 0.10529 0.00002 -0.03720 -0.00042 0.03314 56 18 H 1S -0.10395 -0.03440 -0.13347 -0.00765 0.03322 57 19 H 1S -0.10415 0.03435 -0.13361 0.00767 0.03321 26 27 28 29 30 O O O O V Eigenvalues -- -0.41522 -0.39890 -0.32950 -0.32937 -0.05485 1 1 C 1S 0.03434 0.00263 0.00212 -0.00253 -0.01022 2 1PX -0.05843 0.07354 -0.08912 -0.12179 -0.09489 3 1PY -0.06606 -0.02955 -0.00886 0.03793 0.04220 4 1PZ -0.25356 0.30551 -0.14077 -0.29882 -0.21162 5 2 C 1S 0.03433 -0.00263 -0.00206 0.00263 -0.01029 6 1PX -0.05860 -0.07383 -0.13820 -0.06040 -0.09470 7 1PY 0.06589 -0.02971 -0.03535 0.01693 -0.04240 8 1PZ -0.25356 -0.30575 -0.32182 -0.07211 -0.21100 9 3 C 1S -0.01967 -0.02337 -0.01199 0.00875 0.01627 10 1PX 0.04176 -0.25347 0.08406 -0.10587 -0.09941 11 1PY -0.04507 -0.01588 0.00443 0.00239 0.01043 12 1PZ 0.20294 -0.35511 0.21822 -0.26516 -0.25820 13 4 C 1S 0.00798 0.00255 0.00356 -0.00240 -0.00081 14 1PX 0.18948 -0.06956 0.15943 -0.05338 0.11315 15 1PY 0.03160 -0.00616 -0.00468 0.00031 -0.00001 16 1PZ 0.33509 -0.24868 0.30232 -0.08638 0.23649 17 5 C 1S 0.00802 -0.00257 -0.00156 0.00402 -0.00080 18 1PX 0.18939 0.06968 -0.01753 0.16705 0.11323 19 1PY -0.03111 -0.00585 0.00068 0.00510 0.00035 20 1PZ 0.33517 0.24916 -0.01875 0.31367 0.23684 21 6 C 1S -0.01975 0.02341 0.00589 -0.01364 0.01625 22 1PX 0.04162 0.25351 -0.08518 0.10473 -0.09933 23 1PY 0.04538 -0.01537 -0.00355 -0.00345 -0.01075 24 1PZ 0.20290 0.35540 -0.21171 0.27025 -0.25817 25 7 C 1S -0.02218 0.02710 0.00450 -0.05616 0.05744 26 1PX -0.15808 0.22099 0.12357 -0.22022 0.24849 27 1PY 0.14376 -0.15079 -0.06449 0.16057 -0.15646 28 1PZ -0.20682 0.20757 0.23609 -0.27134 0.37185 29 8 C 1S -0.02213 -0.02708 -0.05370 0.01654 0.05731 30 1PX -0.15794 -0.22106 -0.18805 0.16865 0.24846 31 1PY -0.14369 -0.15086 -0.14264 0.09793 0.15647 32 1PZ -0.20672 -0.20770 -0.21354 0.28957 0.37180 33 9 H 1S 0.03223 -0.00228 -0.00869 0.00158 -0.00801 34 10 H 1S -0.02713 -0.03479 -0.00562 0.00793 0.00462 35 11 H 1S -0.02711 0.03478 0.00653 -0.00723 0.00463 36 12 H 1S 0.03221 0.00234 -0.00035 -0.00885 -0.00801 37 13 H 1S -0.01922 0.05163 -0.06403 -0.03994 -0.02822 38 14 H 1S -0.01922 -0.05168 -0.05279 -0.05369 -0.02805 39 15 S 1S -0.12995 0.00016 0.35137 0.28198 -0.23694 40 1PX 0.05605 -0.00009 -0.16744 -0.13433 -0.02708 41 1PY -0.00001 0.01002 0.05867 -0.07329 0.00047 42 1PZ 0.06021 -0.00011 -0.15211 -0.12191 -0.03545 43 1D 0 0.04762 0.00001 -0.07420 -0.05958 0.05450 44 1D+1 -0.16538 0.00017 0.17375 0.13931 -0.06240 45 1D-1 0.00022 -0.03085 -0.02618 0.03214 0.00007 46 1D+2 0.05540 -0.00006 -0.09382 -0.07529 0.06333 47 1D-2 -0.00015 -0.03308 -0.02917 0.03688 -0.00022 48 16 O 1S -0.02187 0.00002 0.00721 0.00573 0.03315 49 1PX -0.27475 0.00012 0.31387 0.25192 -0.12610 50 1PY 0.00012 -0.13781 -0.10250 0.12743 -0.00010 51 1PZ -0.14441 0.00013 -0.00842 -0.00705 0.12539 52 17 O 1S -0.02698 0.00003 0.00829 0.00661 0.03773 53 1PX -0.22254 0.00019 0.02239 0.01784 0.09733 54 1PY 0.00005 -0.13888 -0.09926 0.12418 -0.00047 55 1PZ -0.26966 0.00037 0.30357 0.24330 -0.16575 56 18 H 1S 0.05553 -0.05126 0.00795 0.03706 -0.00625 57 19 H 1S 0.05547 0.05125 0.03785 -0.00025 -0.00626 31 32 33 34 35 V V V V V Eigenvalues -- -0.01559 0.01625 0.02778 0.04674 0.08205 1 1 C 1S 0.01393 -0.00151 -0.03688 0.02096 -0.04603 2 1PX -0.13826 -0.11340 0.12076 -0.01081 0.14587 3 1PY 0.00972 0.02550 0.01117 0.01827 0.00917 4 1PZ -0.29245 -0.27453 0.29200 -0.09783 0.36839 5 2 C 1S -0.01383 -0.00154 0.03695 0.02081 0.04601 6 1PX 0.13844 -0.11343 -0.12108 -0.01079 -0.14623 7 1PY 0.00994 -0.02570 0.01090 -0.01842 0.00887 8 1PZ 0.29244 -0.27425 -0.29265 -0.09744 -0.36834 9 3 C 1S 0.00578 0.01214 0.00131 0.00653 -0.00220 10 1PX 0.01795 0.23082 -0.07646 0.04296 0.16704 11 1PY 0.00427 0.01335 -0.00113 0.00369 0.00322 12 1PZ 0.01774 0.42830 -0.15854 0.06147 0.33696 13 4 C 1S 0.00048 0.00112 -0.00231 0.00273 0.00482 14 1PX -0.09284 -0.12896 0.17125 -0.01258 -0.16551 15 1PY 0.00186 -0.00400 -0.00065 -0.00230 0.00049 16 1PZ -0.18873 -0.27256 0.35464 -0.03514 -0.34872 17 5 C 1S -0.00046 0.00111 0.00230 0.00272 -0.00484 18 1PX 0.09251 -0.12877 -0.17132 -0.01205 0.16533 19 1PY 0.00214 0.00362 -0.00115 0.00226 0.00095 20 1PZ 0.18812 -0.27239 -0.35506 -0.03408 0.34879 21 6 C 1S -0.00579 0.01217 -0.00133 0.00655 0.00213 22 1PX -0.01756 0.23070 0.07676 0.04264 -0.16716 23 1PY 0.00424 -0.01280 -0.00091 -0.00361 0.00282 24 1PZ -0.01691 0.42833 0.15921 0.06083 -0.33688 25 7 C 1S -0.01966 0.01427 -0.04161 0.03938 -0.01330 26 1PX 0.01008 0.11354 -0.17536 0.13042 -0.12947 27 1PY 0.00013 -0.06190 0.09783 -0.07681 0.06369 28 1PZ 0.02687 0.15837 -0.23341 0.16163 -0.14312 29 8 C 1S 0.01957 0.01416 0.04166 0.03916 0.01332 30 1PX -0.01033 0.11336 0.17584 0.12987 0.12932 31 1PY -0.00003 0.06181 0.09818 0.07650 0.06375 32 1PZ -0.02732 0.15818 0.23415 0.16093 0.14325 33 9 H 1S -0.00003 -0.00498 0.00345 -0.00286 0.00649 34 10 H 1S 0.00126 0.00440 0.00145 0.00206 -0.00120 35 11 H 1S -0.00128 0.00439 -0.00141 0.00207 0.00110 36 12 H 1S -0.00001 -0.00500 -0.00342 -0.00285 -0.00644 37 13 H 1S -0.05320 -0.03368 0.02461 0.01910 0.04239 38 14 H 1S 0.05317 -0.03362 -0.02454 0.01907 -0.04230 39 15 S 1S 0.00011 -0.10418 0.00019 0.11253 0.00001 40 1PX 0.00053 -0.10448 0.00095 0.55379 -0.00004 41 1PY 0.66978 -0.00060 0.40238 -0.00069 0.09886 42 1PZ -0.00033 -0.12905 0.00018 0.46786 -0.00038 43 1D 0 0.00003 0.04580 -0.00006 -0.08763 0.00008 44 1D+1 0.00002 -0.02790 0.00006 0.06160 -0.00002 45 1D-1 -0.05781 0.00012 -0.01026 -0.00024 0.00809 46 1D+2 -0.00009 0.04054 -0.00024 -0.15222 0.00000 47 1D-2 -0.05857 -0.00006 -0.01472 0.00023 0.00334 48 16 O 1S -0.00003 0.02732 -0.00016 -0.10844 -0.00001 49 1PX -0.00016 -0.05009 0.00011 0.11580 0.00004 50 1PY -0.34261 0.00039 -0.18035 -0.00004 -0.03692 51 1PZ 0.00010 0.11556 -0.00029 -0.34718 0.00015 52 17 O 1S -0.00003 0.04127 -0.00009 -0.09874 0.00007 53 1PX -0.00034 0.09633 -0.00055 -0.34135 0.00007 54 1PY -0.34597 0.00014 -0.18341 0.00057 -0.03900 55 1PZ 0.00030 -0.09847 0.00025 0.13604 -0.00008 56 18 H 1S 0.00102 0.00795 -0.02053 -0.01283 -0.02489 57 19 H 1S -0.00108 0.00793 0.02046 -0.01290 0.02486 36 37 38 39 40 V V V V V Eigenvalues -- 0.10204 0.13077 0.13406 0.14856 0.15965 1 1 C 1S -0.01916 -0.08197 -0.11412 0.39558 -0.19893 2 1PX -0.00501 -0.07237 0.38805 -0.14493 0.19358 3 1PY -0.00452 0.52252 -0.09222 -0.25569 -0.12901 4 1PZ -0.02925 0.03226 -0.15483 0.09904 -0.09959 5 2 C 1S -0.01905 0.08164 -0.11484 -0.39542 0.19897 6 1PX -0.00503 0.07363 0.38770 0.14463 -0.19341 7 1PY 0.00449 0.52273 0.09034 -0.25593 -0.12891 8 1PZ -0.02948 -0.03317 -0.15523 -0.09874 0.09970 9 3 C 1S 0.01176 0.08351 0.15390 0.12637 -0.13913 10 1PX 0.02291 0.08276 0.34113 0.16242 -0.31647 11 1PY 0.00963 0.18521 0.13184 0.12806 -0.00479 12 1PZ 0.00399 -0.05121 -0.18530 -0.07700 0.15710 13 4 C 1S -0.00198 0.05732 0.01023 0.17808 0.15412 14 1PX -0.00163 -0.02029 0.12742 0.03414 -0.11126 15 1PY -0.00009 0.25593 -0.02824 0.35104 0.41072 16 1PZ -0.00728 0.01723 -0.05450 -0.01813 0.05210 17 5 C 1S -0.00198 -0.05728 0.01038 -0.17807 -0.15406 18 1PX -0.00159 0.02065 0.12743 -0.03427 0.11139 19 1PY 0.00007 0.25599 0.02748 0.35105 0.41069 20 1PZ -0.00719 -0.01772 -0.05428 0.01768 -0.05269 21 6 C 1S 0.01177 -0.08305 0.15398 -0.12648 0.13911 22 1PX 0.02286 -0.08178 0.34111 -0.16268 0.31664 23 1PY -0.00962 0.18489 -0.13253 0.12827 -0.00497 24 1PZ 0.00391 0.05037 -0.18528 0.07698 -0.15711 25 7 C 1S 0.01706 -0.03410 -0.08911 -0.07892 0.04555 26 1PX 0.03072 0.09068 0.15589 0.01996 -0.00836 27 1PY -0.01357 0.10459 0.05622 -0.00235 -0.05249 28 1PZ -0.00670 0.05404 -0.11323 -0.03087 -0.04324 29 8 C 1S 0.01707 0.03389 -0.08903 0.07889 -0.04566 30 1PX 0.03093 -0.09009 0.15605 -0.02003 0.00843 31 1PY 0.01364 0.10446 -0.05647 -0.00235 -0.05257 32 1PZ -0.00653 -0.05441 -0.11286 0.03098 0.04316 33 9 H 1S 0.00009 0.18489 -0.00240 0.03173 0.14754 34 10 H 1S 0.00613 0.07849 0.15384 0.07866 -0.05763 35 11 H 1S 0.00613 -0.07805 0.15400 -0.07881 0.05771 36 12 H 1S 0.00008 -0.18491 -0.00179 -0.03174 -0.14756 37 13 H 1S -0.00236 0.07973 -0.13073 0.03392 -0.10495 38 14 H 1S -0.00246 -0.08022 -0.13056 -0.03375 0.10494 39 15 S 1S -0.00216 -0.00001 0.00288 0.00001 0.00000 40 1PX -0.49645 0.00003 0.01439 -0.00004 0.00000 41 1PY 0.00074 -0.01027 0.00003 0.00649 0.00182 42 1PZ 0.57211 -0.00003 -0.03019 0.00000 0.00000 43 1D 0 -0.29057 0.00002 0.01227 -0.00001 0.00000 44 1D+1 -0.03686 0.00000 0.00268 -0.00001 0.00001 45 1D-1 -0.00018 -0.00269 0.00002 0.00308 -0.00046 46 1D+2 0.16402 -0.00001 -0.00192 0.00001 0.00001 47 1D-2 -0.00024 0.00136 0.00003 0.00240 -0.00191 48 16 O 1S 0.17990 -0.00001 -0.00640 0.00001 0.00000 49 1PX -0.34481 0.00002 0.01373 -0.00001 0.00000 50 1PY 0.00019 0.00150 -0.00003 -0.00288 0.00097 51 1PZ -0.03847 0.00000 0.00096 0.00001 0.00000 52 17 O 1S -0.18065 0.00001 0.00799 -0.00001 0.00000 53 1PX 0.07635 0.00000 0.00047 0.00001 0.00000 54 1PY 0.00015 0.00356 -0.00003 -0.00154 -0.00078 55 1PZ 0.33919 -0.00003 -0.01153 0.00002 0.00000 56 18 H 1S -0.00495 -0.15404 0.04822 0.10116 0.04122 57 19 H 1S -0.00489 0.15420 0.04772 -0.10121 -0.04122 41 42 43 44 45 V V V V V Eigenvalues -- 0.16993 0.17579 0.18357 0.19662 0.19752 1 1 C 1S 0.31643 -0.27421 -0.10369 -0.07076 -0.07975 2 1PX 0.11757 -0.34555 -0.15899 0.10550 -0.15560 3 1PY 0.21926 -0.05358 -0.08082 -0.06902 -0.08368 4 1PZ -0.02597 0.09469 0.05125 -0.07887 0.04247 5 2 C 1S 0.31491 0.27553 -0.10443 -0.07030 0.08042 6 1PX 0.11549 0.34592 -0.15970 0.10644 0.15490 7 1PY -0.21888 -0.05455 0.08097 0.06771 -0.08432 8 1PZ -0.02537 -0.09489 0.05152 -0.07887 -0.04188 9 3 C 1S -0.17000 -0.11322 -0.26910 0.11927 0.24081 10 1PX 0.00595 0.12188 0.17238 -0.02386 -0.22633 11 1PY -0.22443 -0.03054 -0.12065 0.19802 0.13257 12 1PZ -0.00391 -0.07752 -0.07852 0.01298 0.10416 13 4 C 1S 0.15686 0.20346 0.04184 -0.12131 -0.39709 14 1PX 0.12739 0.12002 0.35348 -0.08653 -0.09479 15 1PY -0.09365 0.02600 -0.03849 0.07339 0.09648 16 1PZ -0.06080 -0.04796 -0.17193 0.04051 0.04402 17 5 C 1S 0.15788 -0.20238 0.04267 -0.11825 0.39839 18 1PX 0.12796 -0.11838 0.35397 -0.08542 0.09522 19 1PY 0.09319 0.02675 0.03829 -0.07242 0.09719 20 1PZ -0.06108 0.04711 -0.17201 0.04004 -0.04435 21 6 C 1S -0.17050 0.11177 -0.26963 0.11726 -0.24139 22 1PX 0.00642 -0.12113 0.17288 -0.02170 0.22667 23 1PY 0.22450 -0.02885 0.12074 -0.19714 0.13445 24 1PZ -0.00458 0.07717 -0.07891 0.01228 -0.10443 25 7 C 1S -0.20065 0.20436 0.03988 -0.06921 0.00454 26 1PX 0.22249 -0.31258 -0.19087 -0.15941 -0.17147 27 1PY 0.26169 -0.18453 -0.05456 0.28396 -0.06752 28 1PZ 0.00695 0.11745 0.11051 0.24127 0.09835 29 8 C 1S -0.19955 -0.20541 0.04049 -0.06907 -0.00428 30 1PX 0.22054 0.31314 -0.19155 -0.15774 0.17286 31 1PY -0.26068 -0.18613 0.05520 -0.28301 -0.06526 32 1PZ 0.00769 -0.11694 0.11058 0.23952 -0.10027 33 9 H 1S -0.09722 0.06928 0.09142 0.09893 -0.05922 34 10 H 1S -0.04699 -0.04587 0.30196 0.04288 0.26596 35 11 H 1S -0.04716 0.04635 0.30164 0.04111 -0.26686 36 12 H 1S -0.09683 -0.06975 0.09167 0.09967 0.05773 37 13 H 1S 0.12292 0.07009 0.14354 0.37885 0.15361 38 14 H 1S 0.12336 -0.06888 0.14344 0.37609 -0.15658 39 15 S 1S 0.00783 0.00001 -0.00387 0.00289 -0.00001 40 1PX -0.04015 -0.00003 0.00358 -0.01737 0.00009 41 1PY 0.00003 -0.01345 0.00002 0.00001 -0.00171 42 1PZ -0.01009 -0.00003 0.00861 -0.00378 0.00000 43 1D 0 -0.00641 0.00001 -0.00068 -0.00454 0.00003 44 1D+1 -0.01543 -0.00001 0.00239 -0.01282 0.00006 45 1D-1 0.00000 -0.00384 0.00001 0.00003 -0.00022 46 1D+2 0.00087 0.00000 0.00185 0.00237 -0.00001 47 1D-2 0.00001 -0.00899 0.00001 -0.00001 -0.00265 48 16 O 1S 0.00597 0.00000 -0.00008 0.00071 -0.00001 49 1PX -0.00074 0.00003 -0.00132 0.00510 -0.00001 50 1PY 0.00000 0.00695 -0.00001 0.00000 -0.00008 51 1PZ 0.01419 0.00002 0.00003 0.01052 -0.00005 52 17 O 1S -0.00148 0.00000 -0.00145 -0.00100 0.00001 53 1PX 0.01285 0.00002 -0.00124 0.00737 -0.00003 54 1PY 0.00000 0.00443 -0.00001 -0.00001 -0.00034 55 1PZ 0.00985 0.00000 0.00032 0.00510 -0.00003 56 18 H 1S -0.14056 0.02135 0.00196 -0.26119 0.04087 57 19 H 1S -0.14038 -0.02225 0.00205 -0.26020 -0.03848 46 47 48 49 50 V V V V V Eigenvalues -- 0.20191 0.20424 0.20817 0.21388 0.21510 1 1 C 1S -0.03494 0.12514 0.04640 0.01210 0.10101 2 1PX -0.05214 0.00707 0.06695 -0.03425 0.02933 3 1PY 0.14220 0.12557 0.08069 0.08571 0.08257 4 1PZ 0.07353 0.01468 -0.02630 0.01998 -0.00298 5 2 C 1S 0.03507 0.12530 0.04646 -0.01178 0.10047 6 1PX 0.05265 0.00740 0.06662 0.03415 0.02833 7 1PY 0.14198 -0.12621 -0.08038 0.08554 -0.08431 8 1PZ -0.07392 0.01483 -0.02605 -0.01998 -0.00231 9 3 C 1S -0.01548 -0.21939 -0.09678 0.10889 0.17184 10 1PX 0.03837 -0.13527 -0.00454 -0.01424 -0.20303 11 1PY 0.09136 0.28295 0.14845 0.11776 -0.09873 12 1PZ -0.01044 0.06266 -0.00177 0.00698 0.09852 13 4 C 1S -0.10982 -0.13549 0.04527 0.07775 -0.30832 14 1PX 0.08384 0.04247 -0.04727 -0.32592 0.08569 15 1PY -0.03280 0.06851 -0.04923 -0.10330 0.24660 16 1PZ -0.04399 -0.02114 0.02412 0.15795 -0.04325 17 5 C 1S 0.10888 -0.13530 0.04476 -0.07904 -0.30703 18 1PX -0.08397 0.04266 -0.04666 0.32642 0.08356 19 1PY -0.03327 -0.06818 0.04894 -0.10455 -0.24814 20 1PZ 0.04406 -0.02111 0.02374 -0.15796 -0.04181 21 6 C 1S 0.01523 -0.21980 -0.09666 -0.10819 0.17536 22 1PX -0.03890 -0.13493 -0.00458 0.01345 -0.20312 23 1PY 0.08973 -0.28309 -0.14838 0.11832 0.10149 24 1PZ 0.01054 0.06287 -0.00156 -0.00674 0.09839 25 7 C 1S 0.01070 0.07106 -0.37493 -0.21549 -0.13675 26 1PX 0.12395 0.16880 -0.05413 -0.06323 0.04458 27 1PY -0.32302 0.05457 -0.18523 -0.15544 -0.04413 28 1PZ -0.23171 -0.10017 0.03673 0.03098 -0.02146 29 8 C 1S -0.01117 0.07054 -0.37354 0.21636 -0.13632 30 1PX -0.12437 0.16947 -0.05369 0.06375 0.04501 31 1PY -0.32398 -0.05377 0.18488 -0.15603 0.04525 32 1PZ 0.23249 -0.10086 0.03603 -0.03113 -0.02227 33 9 H 1S 0.09930 0.42344 0.18712 0.03804 -0.20701 34 10 H 1S 0.14530 0.15616 -0.09365 -0.36861 0.37314 35 11 H 1S -0.14452 0.15601 -0.09261 0.37028 0.37109 36 12 H 1S -0.09759 0.42396 0.18691 -0.03897 -0.21161 37 13 H 1S -0.34897 -0.17741 0.23370 0.16670 0.03755 38 14 H 1S 0.35024 -0.17827 0.23217 -0.16752 0.03618 39 15 S 1S 0.00000 0.00304 -0.00416 0.00001 0.00091 40 1PX -0.00005 -0.00198 -0.00991 0.00000 -0.00625 41 1PY -0.00315 -0.00003 0.00007 0.00606 0.00003 42 1PZ 0.00004 -0.00790 0.01473 -0.00004 0.00280 43 1D 0 0.00000 -0.00013 0.00085 0.00000 -0.00030 44 1D+1 0.00000 -0.00437 0.00581 -0.00002 -0.00056 45 1D-1 -0.00974 -0.00001 0.00005 -0.00028 0.00004 46 1D+2 0.00003 -0.00745 0.01509 -0.00002 0.00345 47 1D-2 -0.00668 -0.00001 0.00004 0.00180 0.00003 48 16 O 1S 0.00001 0.00052 0.00182 0.00000 0.00089 49 1PX 0.00000 -0.00111 0.00051 0.00000 0.00059 50 1PY 0.00392 0.00001 -0.00003 -0.00520 -0.00002 51 1PZ 0.00002 -0.00054 0.00395 0.00000 0.00161 52 17 O 1S -0.00001 0.00161 -0.00452 0.00001 -0.00142 53 1PX 0.00001 0.00106 0.00113 0.00001 0.00074 54 1PY 0.00247 0.00001 -0.00002 -0.00335 -0.00001 55 1PZ 0.00002 -0.00203 0.00945 -0.00001 0.00413 56 18 H 1S 0.33314 -0.10152 0.41384 0.27316 0.13863 57 19 H 1S -0.33403 -0.10025 0.41271 -0.27422 0.13931 51 52 53 54 55 V V V V V Eigenvalues -- 0.21532 0.22059 0.28953 0.29294 0.30123 1 1 C 1S 0.06891 -0.05603 0.00445 -0.00258 0.00107 2 1PX 0.06061 0.17468 0.00186 -0.00494 -0.00485 3 1PY -0.14534 0.09892 0.00303 0.00071 0.00201 4 1PZ -0.03918 -0.08890 0.00173 -0.00152 -0.00399 5 2 C 1S -0.06994 0.05585 0.00444 0.00259 0.00106 6 1PX -0.06102 -0.17485 0.00183 0.00491 -0.00484 7 1PY -0.14443 0.09924 -0.00303 0.00070 -0.00201 8 1PZ 0.03941 0.08893 0.00172 0.00151 -0.00396 9 3 C 1S -0.28074 -0.11727 -0.00123 0.00084 -0.00123 10 1PX -0.00068 0.02604 -0.00206 -0.00037 -0.00068 11 1PY 0.31671 -0.19622 -0.00045 0.00023 -0.00060 12 1PZ -0.00298 -0.00938 0.00120 0.00021 0.00130 13 4 C 1S -0.10611 0.04551 -0.00048 -0.00030 -0.00005 14 1PX 0.06742 0.23720 -0.00002 -0.00046 0.00021 15 1PY -0.18654 0.07863 0.00046 0.00025 0.00007 16 1PZ -0.03258 -0.11564 -0.00047 0.00012 -0.00015 17 5 C 1S 0.10934 -0.04516 -0.00048 0.00030 -0.00005 18 1PX -0.06826 -0.23726 -0.00003 0.00046 0.00021 19 1PY -0.18390 0.07905 -0.00046 0.00025 -0.00007 20 1PZ 0.03324 0.11550 -0.00047 -0.00012 -0.00015 21 6 C 1S 0.27882 0.11706 -0.00123 -0.00085 -0.00123 22 1PX 0.00279 -0.02580 -0.00206 0.00037 -0.00068 23 1PY 0.31567 -0.19621 0.00045 0.00024 0.00060 24 1PZ 0.00154 0.00951 0.00120 -0.00020 0.00130 25 7 C 1S -0.06098 -0.32381 -0.00656 0.01682 0.00766 26 1PX -0.03688 -0.06559 -0.00595 0.02067 0.00855 27 1PY 0.06355 -0.07696 0.01970 -0.02105 0.00398 28 1PZ 0.05574 0.08736 -0.00886 0.02270 0.00773 29 8 C 1S 0.06273 0.32487 -0.00648 -0.01675 0.00766 30 1PX 0.03661 0.06583 -0.00589 -0.02061 0.00853 31 1PY 0.06303 -0.07742 -0.01962 -0.02107 -0.00394 32 1PZ -0.05566 -0.08736 -0.00879 -0.02265 0.00773 33 9 H 1S 0.45958 -0.07098 0.00022 -0.00060 0.00030 34 10 H 1S 0.05057 0.18893 0.00038 -0.00002 0.00013 35 11 H 1S -0.05443 -0.18929 0.00038 0.00002 0.00013 36 12 H 1S -0.45731 0.07117 0.00022 0.00061 0.00030 37 13 H 1S 0.11710 0.29348 0.00335 -0.00366 -0.00460 38 14 H 1S -0.11785 -0.29420 0.00330 0.00363 -0.00461 39 15 S 1S 0.00000 0.00001 -0.09609 -0.00009 0.10052 40 1PX 0.00004 0.00000 -0.00785 0.00001 0.06094 41 1PY 0.00442 0.01174 0.00000 0.03911 0.00000 42 1PZ -0.00004 -0.00006 -0.00185 -0.00003 0.05299 43 1D 0 0.00000 0.00000 -0.02949 -0.00094 0.47304 44 1D+1 -0.00001 -0.00003 0.93837 0.00039 -0.02382 45 1D-1 0.00486 0.00437 -0.00076 0.68752 0.00143 46 1D+2 -0.00003 -0.00002 0.13125 0.00022 0.83171 47 1D-2 0.00383 0.00708 0.00005 0.71482 -0.00091 48 16 O 1S -0.00001 0.00000 0.05796 0.00005 -0.06534 49 1PX 0.00000 0.00000 -0.20236 -0.00020 0.15792 50 1PY -0.00286 -0.00923 0.00015 -0.06881 -0.00016 51 1PZ -0.00001 0.00001 -0.04771 0.00006 -0.06922 52 17 O 1S 0.00001 0.00001 0.05375 0.00005 -0.06400 53 1PX 0.00000 0.00001 -0.07973 -0.00007 -0.04716 54 1PY -0.00206 -0.00641 -0.00005 -0.08158 0.00009 55 1PZ -0.00003 -0.00001 -0.18695 -0.00009 0.16238 56 18 H 1S -0.00623 0.25886 -0.00702 0.00063 -0.00536 57 19 H 1S 0.00455 -0.25993 -0.00702 -0.00068 -0.00535 56 57 V V Eigenvalues -- 0.30211 0.33742 1 1 C 1S 0.00029 -0.00060 2 1PX -0.00108 0.00254 3 1PY 0.00240 -0.00130 4 1PZ -0.00321 0.00101 5 2 C 1S -0.00028 -0.00060 6 1PX 0.00109 0.00253 7 1PY 0.00241 0.00130 8 1PZ 0.00321 0.00101 9 3 C 1S 0.00024 0.00073 10 1PX -0.00003 0.00015 11 1PY 0.00005 0.00024 12 1PZ -0.00088 -0.00069 13 4 C 1S -0.00006 -0.00009 14 1PX -0.00013 -0.00027 15 1PY -0.00009 0.00003 16 1PZ -0.00011 -0.00007 17 5 C 1S 0.00006 -0.00009 18 1PX 0.00013 -0.00027 19 1PY -0.00009 -0.00003 20 1PZ 0.00011 -0.00007 21 6 C 1S -0.00024 0.00073 22 1PX 0.00003 0.00015 23 1PY 0.00005 -0.00025 24 1PZ 0.00088 -0.00069 25 7 C 1S -0.00146 0.00004 26 1PX 0.00466 -0.00154 27 1PY -0.00064 0.00145 28 1PZ -0.00252 0.00088 29 8 C 1S 0.00144 0.00004 30 1PX -0.00466 -0.00153 31 1PY -0.00064 -0.00146 32 1PZ 0.00248 0.00087 33 9 H 1S -0.00006 -0.00025 34 10 H 1S 0.00000 -0.00005 35 11 H 1S 0.00000 -0.00005 36 12 H 1S 0.00006 -0.00026 37 13 H 1S 0.00210 -0.00007 38 14 H 1S -0.00211 -0.00007 39 15 S 1S 0.00000 0.00307 40 1PX -0.00001 -0.14522 41 1PY -0.00017 0.00020 42 1PZ 0.00000 0.16718 43 1D 0 -0.00079 0.79011 44 1D+1 0.00079 0.08641 45 1D-1 0.70434 0.00048 46 1D+2 -0.00149 -0.44851 47 1D-2 -0.67964 0.00067 48 16 O 1S 0.00000 0.09604 49 1PX 0.00010 -0.15989 50 1PY 0.14691 0.00019 51 1PZ -0.00007 0.14828 52 17 O 1S 0.00000 -0.10004 53 1PX -0.00009 -0.12656 54 1PY -0.14246 0.00021 55 1PZ 0.00010 0.18764 56 18 H 1S 0.00083 -0.00068 57 19 H 1S -0.00083 -0.00068 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.08975 2 1PX -0.01975 0.94268 3 1PY -0.00770 -0.00491 0.95306 4 1PZ -0.01254 -0.00564 -0.00075 0.96340 5 2 C 1S 0.28037 -0.01795 -0.47536 -0.03260 1.08972 6 1PX -0.01788 0.14525 0.01541 0.12173 -0.01976 7 1PY 0.47537 -0.01545 -0.64834 -0.03370 0.00768 8 1PZ -0.03303 0.12165 0.03451 0.37739 -0.01251 9 3 C 1S -0.01023 0.00392 0.01297 0.00529 0.27606 10 1PX -0.01529 0.00686 0.02295 0.00861 0.37499 11 1PY -0.01951 -0.00840 0.02446 0.01354 0.24082 12 1PZ 0.01032 -0.00368 -0.01378 -0.00095 -0.20278 13 4 C 1S -0.02514 0.01556 0.00495 -0.00908 -0.00201 14 1PX -0.00453 -0.02545 0.00577 -0.05901 -0.01730 15 1PY -0.01513 0.01936 -0.01574 -0.01181 0.00029 16 1PZ 0.01567 -0.05269 -0.01249 -0.11656 0.00981 17 5 C 1S -0.00201 0.00047 -0.00201 -0.00401 -0.02514 18 1PX -0.01730 0.01559 -0.01983 -0.00600 -0.00453 19 1PY -0.00027 0.00730 0.00566 -0.00395 0.01515 20 1PZ 0.00981 0.00241 0.00879 0.01454 0.01567 21 6 C 1S 0.27606 -0.36087 0.21729 0.20092 -0.01022 22 1PX 0.37503 -0.32148 0.27378 0.35476 -0.01528 23 1PY -0.24108 0.27895 -0.07554 -0.15600 0.01952 24 1PZ -0.20241 0.32380 -0.14061 0.17946 0.01029 25 7 C 1S 0.31220 0.42883 0.23830 -0.07957 -0.01354 26 1PX -0.43257 -0.25010 -0.35897 0.47746 0.00957 27 1PY -0.24941 -0.38267 -0.03785 -0.08139 0.02611 28 1PZ 0.10425 0.35211 0.01703 0.54612 0.00333 29 8 C 1S -0.01354 0.00170 0.01526 0.01057 0.31229 30 1PX 0.00955 0.00645 -0.02864 0.00539 -0.43243 31 1PY -0.02612 0.01953 0.02545 0.01093 0.24965 32 1PZ 0.00335 0.00390 -0.00789 -0.00250 0.10425 33 9 H 1S 0.04039 -0.00110 -0.05943 -0.00652 -0.01545 34 10 H 1S 0.00624 -0.00530 -0.00059 0.00452 0.05083 35 11 H 1S 0.05083 -0.05559 0.03312 0.03252 0.00624 36 12 H 1S -0.01544 0.02231 -0.00121 -0.01323 0.04038 37 13 H 1S -0.00777 -0.02189 -0.01198 -0.02801 -0.01352 38 14 H 1S -0.01354 0.01203 0.01503 0.03082 -0.00779 39 15 S 1S -0.01455 -0.07034 0.01800 -0.13267 -0.01456 40 1PX -0.01361 -0.01576 0.00384 0.00986 -0.01359 41 1PY 0.00697 0.04479 -0.01226 0.08893 -0.00701 42 1PZ 0.00206 0.00682 -0.00321 0.02888 0.00207 43 1D 0 0.00010 0.00924 -0.00177 0.01918 0.00011 44 1D+1 -0.00382 -0.01702 0.00487 -0.03726 -0.00383 45 1D-1 -0.00130 -0.01275 0.00402 -0.02429 0.00134 46 1D+2 0.01007 0.02871 -0.00690 0.03670 0.01006 47 1D-2 -0.00313 -0.01703 0.00287 -0.02695 0.00311 48 16 O 1S 0.00628 0.01372 -0.00271 0.01604 0.00627 49 1PX -0.01532 -0.04528 0.00945 -0.07108 -0.01531 50 1PY -0.00113 -0.03327 0.00946 -0.06985 0.00120 51 1PZ 0.00891 0.03402 -0.00854 0.04869 0.00890 52 17 O 1S 0.00028 0.00682 -0.00134 0.01032 0.00028 53 1PX 0.01239 0.02866 -0.00491 0.03412 0.01238 54 1PY -0.00416 -0.03528 0.00860 -0.07010 0.00418 55 1PZ -0.00414 -0.04191 0.01070 -0.07782 -0.00416 56 18 H 1S -0.00524 -0.01565 0.00999 -0.00213 0.05026 57 19 H 1S 0.05028 -0.00451 -0.06754 -0.01672 -0.00524 6 7 8 9 10 6 1PX 0.94268 7 1PY 0.00489 0.95304 8 1PZ -0.00568 0.00077 0.96328 9 3 C 1S -0.36087 -0.21703 0.20116 1.11069 10 1PX -0.32142 -0.27336 0.35507 0.00597 0.98471 11 1PY -0.27854 -0.07517 0.15629 -0.06963 -0.00553 12 1PZ 0.32428 0.14087 0.17888 0.00074 0.01958 13 4 C 1S 0.00047 0.00201 -0.00401 0.31333 -0.38430 14 1PX 0.01560 0.01981 -0.00601 0.39825 -0.17888 15 1PY -0.00730 0.00565 0.00397 -0.24805 0.29322 16 1PZ 0.00242 -0.00880 0.01458 -0.19360 0.51124 17 5 C 1S 0.01555 -0.00496 -0.00909 0.00185 0.00236 18 1PX -0.02546 -0.00579 -0.05897 -0.00824 0.00697 19 1PY -0.01944 -0.01571 0.01165 0.00487 -0.02142 20 1PZ -0.05270 0.01248 -0.11657 0.00070 -0.00656 21 6 C 1S 0.00392 -0.01297 0.00530 -0.02083 -0.00142 22 1PX 0.00686 -0.02294 0.00861 -0.00141 -0.07157 23 1PY 0.00840 0.02446 -0.01353 0.01449 0.00291 24 1PZ -0.00368 0.01374 -0.00096 0.00003 -0.10612 25 7 C 1S 0.00171 -0.01526 0.01059 0.01940 0.02804 26 1PX 0.00646 0.02868 0.00536 -0.03150 -0.02322 27 1PY -0.01953 0.02543 -0.01096 -0.01340 -0.02640 28 1PZ 0.00393 0.00788 -0.00249 -0.00477 0.01729 29 8 C 1S 0.42874 -0.23852 -0.07969 -0.01885 -0.01372 30 1PX -0.24961 0.35935 0.47731 0.02538 0.01823 31 1PY 0.38294 -0.03797 0.08137 0.01368 -0.00583 32 1PZ 0.35224 -0.01671 0.54621 -0.01010 -0.01440 33 9 H 1S 0.02232 0.00119 -0.01320 0.56942 0.01407 34 10 H 1S -0.05560 -0.03308 0.03256 -0.01937 0.01059 35 11 H 1S -0.00530 0.00059 0.00452 0.03965 -0.04221 36 12 H 1S -0.00108 0.05943 -0.00654 0.00815 0.00129 37 13 H 1S 0.01205 -0.01499 0.03085 0.00395 0.00381 38 14 H 1S -0.02190 0.01198 -0.02796 0.04778 0.06165 39 15 S 1S -0.07022 -0.01808 -0.13231 0.00805 -0.00827 40 1PX -0.01578 -0.00384 0.00976 -0.00449 0.00374 41 1PY -0.04484 -0.01232 -0.08884 -0.00626 0.00791 42 1PZ 0.00685 0.00326 0.02893 -0.00560 0.00301 43 1D 0 0.00920 0.00176 0.01908 -0.00001 0.00237 44 1D+1 -0.01700 -0.00490 -0.03718 0.00254 -0.00371 45 1D-1 0.01283 0.00406 0.02439 0.00152 -0.00115 46 1D+2 0.02865 0.00692 0.03659 -0.00213 0.00150 47 1D-2 0.01693 0.00287 0.02676 0.00096 -0.00183 48 16 O 1S 0.01369 0.00272 0.01598 -0.00065 0.00003 49 1PX -0.04514 -0.00949 -0.07075 0.00505 -0.00539 50 1PY 0.03341 0.00952 0.06994 0.00415 -0.00357 51 1PZ 0.03392 0.00856 0.04847 0.00009 0.00292 52 17 O 1S 0.00681 0.00134 0.01030 0.00025 0.00017 53 1PX 0.02864 0.00493 0.03409 -0.00072 0.00115 54 1PY 0.03520 0.00862 0.06985 0.00341 -0.00463 55 1PZ -0.04190 -0.01076 -0.07772 0.00306 -0.00620 56 18 H 1S -0.00449 0.06750 -0.01677 -0.00635 -0.00952 57 19 H 1S -0.01564 -0.01000 -0.00209 -0.01807 -0.01893 11 12 13 14 15 11 1PY 1.07193 12 1PZ 0.00460 1.00487 13 4 C 1S 0.26734 0.18292 1.10810 14 1PX 0.29551 0.51083 -0.05935 1.03476 15 1PY -0.07373 -0.13711 -0.02672 0.03375 0.99095 16 1PZ -0.13653 0.63717 0.02844 -0.02426 -0.01698 17 5 C 1S -0.01294 -0.00129 0.26772 0.00946 0.47846 18 1PX 0.00656 -0.00222 0.00947 0.14202 0.00103 19 1PY 0.02069 0.00844 -0.47846 -0.00086 -0.67067 20 1PZ -0.00617 0.00740 -0.00493 0.11340 -0.00106 21 6 C 1S -0.01449 0.00003 0.00185 -0.00824 -0.00487 22 1PX -0.00304 -0.10600 0.00235 0.00698 0.02141 23 1PY 0.00793 0.00145 0.01294 -0.00657 0.02068 24 1PZ -0.00175 -0.23771 -0.00131 -0.00217 -0.00845 25 7 C 1S 0.01743 -0.00334 0.00420 -0.00092 0.00003 26 1PX -0.02677 0.05387 -0.00628 -0.00357 -0.00248 27 1PY -0.00884 -0.01538 -0.00513 0.00217 -0.00207 28 1PZ -0.00468 0.05291 0.00195 -0.00009 0.00038 29 8 C 1S 0.00699 0.00859 0.02302 0.01514 -0.01552 30 1PX 0.01516 -0.01723 -0.02770 -0.07457 0.02143 31 1PY -0.00520 0.00403 0.00830 -0.01709 -0.00619 32 1PZ -0.00827 -0.00630 0.00537 -0.06730 -0.00306 33 9 H 1S -0.79722 -0.00077 -0.01629 -0.01335 0.00332 34 10 H 1S -0.01372 -0.00317 0.57105 -0.63452 -0.37223 35 11 H 1S 0.02950 0.01965 -0.01936 -0.00215 -0.02298 36 12 H 1S 0.00306 0.00019 0.04777 0.00336 0.07319 37 13 H 1S 0.00412 -0.00421 -0.00222 -0.00727 -0.00272 38 14 H 1S 0.02703 -0.00882 -0.00636 -0.00438 0.00364 39 15 S 1S 0.00734 -0.04702 -0.00060 0.02918 -0.00062 40 1PX -0.00232 0.01882 -0.00044 -0.00749 0.00013 41 1PY -0.00271 0.03578 0.00094 0.01977 -0.00101 42 1PZ -0.00262 0.02124 0.00040 -0.00670 -0.00001 43 1D 0 -0.00069 0.00644 -0.00009 -0.00504 0.00017 44 1D+1 0.00173 -0.01541 -0.00013 0.00881 -0.00004 45 1D-1 0.00052 -0.00603 -0.00027 -0.00454 0.00022 46 1D+2 -0.00227 0.01204 0.00054 -0.00685 0.00010 47 1D-2 0.00037 -0.00615 -0.00013 -0.00468 0.00013 48 16 O 1S -0.00074 0.00314 0.00032 -0.00221 0.00002 49 1PX 0.00414 -0.02905 -0.00100 0.01573 -0.00007 50 1PY 0.00210 -0.01978 -0.00060 -0.01445 0.00082 51 1PZ -0.00118 0.00903 0.00018 -0.00909 0.00021 52 17 O 1S -0.00025 0.00034 -0.00003 -0.00207 0.00006 53 1PX -0.00198 0.00865 0.00046 -0.00678 0.00016 54 1PY 0.00141 -0.01916 -0.00069 -0.01461 0.00056 55 1PZ 0.00319 -0.02507 -0.00010 0.01805 -0.00033 56 18 H 1S -0.00739 0.00217 -0.00125 0.00192 0.00139 57 19 H 1S -0.01236 0.00137 0.00447 0.00692 -0.00098 16 17 18 19 20 16 1PZ 0.99168 17 5 C 1S -0.00558 1.10810 18 1PX 0.11336 -0.05935 1.03478 19 1PY 0.00243 0.02676 -0.03378 0.99100 20 1PZ 0.31952 0.02840 -0.02419 0.01697 0.99166 21 6 C 1S 0.00070 0.31333 0.39829 0.24779 -0.19384 22 1PX -0.00659 -0.38434 -0.17915 -0.29255 0.51144 23 1PY 0.00613 -0.26710 -0.29486 -0.07337 0.13742 24 1PZ 0.00741 0.18320 0.51097 0.13803 0.63704 25 7 C 1S -0.00617 0.02301 0.01511 0.01546 -0.03757 26 1PX -0.00633 -0.02772 -0.07457 -0.02155 -0.07732 27 1PY 0.01044 -0.00829 0.01708 -0.00608 0.06651 28 1PZ -0.00554 0.00535 -0.06728 0.00284 -0.15305 29 8 C 1S -0.03748 0.00420 -0.00092 -0.00004 -0.00617 30 1PX -0.07734 -0.00627 -0.00355 0.00248 -0.00633 31 1PY -0.06650 0.00514 -0.00216 -0.00208 -0.01044 32 1PZ -0.15300 0.00195 -0.00007 -0.00038 -0.00553 33 9 H 1S 0.00676 0.04777 0.00337 -0.07319 0.00021 34 10 H 1S 0.30843 -0.01936 -0.00214 0.02298 0.00107 35 11 H 1S 0.00107 0.57105 -0.63461 0.37264 0.30773 36 12 H 1S 0.00008 -0.01629 -0.01335 -0.00331 0.00676 37 13 H 1S -0.01307 -0.00635 -0.00436 -0.00362 0.01406 38 14 H 1S 0.01403 -0.00222 -0.00726 0.00270 -0.01307 39 15 S 1S 0.06312 -0.00060 0.02922 0.00071 0.06325 40 1PX -0.01380 -0.00044 -0.00751 -0.00015 -0.01384 41 1PY 0.03585 -0.00094 -0.01979 -0.00107 -0.03588 42 1PZ -0.01491 0.00040 -0.00668 -0.00001 -0.01488 43 1D 0 -0.01026 -0.00010 -0.00505 -0.00019 -0.01030 44 1D+1 0.01869 -0.00013 0.00881 0.00007 0.01873 45 1D-1 -0.00843 0.00028 0.00452 0.00024 0.00838 46 1D+2 -0.01612 0.00054 -0.00686 -0.00012 -0.01615 47 1D-2 -0.00922 0.00013 0.00472 0.00015 0.00931 48 16 O 1S -0.00569 0.00032 -0.00222 -0.00002 -0.00571 49 1PX 0.03571 -0.00099 0.01578 0.00012 0.03583 50 1PY -0.02677 0.00061 0.01443 0.00086 0.02672 51 1PZ -0.02004 0.00017 -0.00912 -0.00024 -0.02013 52 17 O 1S -0.00436 -0.00003 -0.00207 -0.00006 -0.00437 53 1PX -0.01555 0.00046 -0.00678 -0.00018 -0.01556 54 1PY -0.02736 0.00070 0.01466 0.00060 0.02747 55 1PZ 0.03846 -0.00010 0.01805 0.00038 0.03850 56 18 H 1S 0.00724 0.00447 0.00693 0.00098 0.00053 57 19 H 1S 0.00052 -0.00125 0.00192 -0.00138 0.00725 21 22 23 24 25 21 6 C 1S 1.11069 22 1PX 0.00597 0.98470 23 1PY 0.06962 0.00555 1.07191 24 1PZ 0.00066 0.01956 -0.00468 1.00484 25 7 C 1S -0.01885 -0.01372 -0.00697 0.00859 1.13340 26 1PX 0.02539 0.01824 -0.01518 -0.01721 0.05874 27 1PY -0.01369 0.00582 -0.00520 -0.00402 0.02237 28 1PZ -0.01007 -0.01439 0.00826 -0.00630 -0.00428 29 8 C 1S 0.01941 0.02804 -0.01744 -0.00334 -0.02739 30 1PX -0.03148 -0.02324 0.02682 0.05377 -0.02959 31 1PY 0.01342 0.02641 -0.00883 0.01537 -0.03000 32 1PZ -0.00476 0.01725 0.00473 0.05285 -0.03015 33 9 H 1S 0.00815 0.00129 -0.00306 0.00018 -0.00701 34 10 H 1S 0.03965 -0.04224 -0.02947 0.01963 0.00506 35 11 H 1S -0.01937 0.01059 0.01372 -0.00319 -0.00722 36 12 H 1S 0.56942 0.01406 0.79723 -0.00181 -0.01043 37 13 H 1S 0.04776 0.06164 -0.02703 -0.00872 0.55582 38 14 H 1S 0.00395 0.00382 -0.00413 -0.00420 0.00247 39 15 S 1S 0.00805 -0.00823 -0.00740 -0.04697 0.01970 40 1PX -0.00449 0.00373 0.00234 0.01880 -0.04660 41 1PY 0.00626 -0.00788 -0.00275 -0.03576 0.07770 42 1PZ -0.00561 0.00301 0.00265 0.02130 -0.04722 43 1D 0 -0.00001 0.00236 0.00070 0.00642 0.00119 44 1D+1 0.00254 -0.00370 -0.00175 -0.01540 0.01416 45 1D-1 -0.00153 0.00116 0.00054 0.00607 -0.01852 46 1D+2 -0.00212 0.00149 0.00228 0.01202 0.00043 47 1D-2 -0.00095 0.00182 0.00037 0.00610 -0.01907 48 16 O 1S -0.00065 0.00002 0.00074 0.00312 0.00245 49 1PX 0.00504 -0.00536 -0.00417 -0.02899 0.01715 50 1PY -0.00416 0.00356 0.00213 0.01983 -0.03867 51 1PZ 0.00010 0.00290 0.00118 0.00897 0.02216 52 17 O 1S 0.00025 0.00017 0.00024 0.00034 0.00692 53 1PX -0.00072 0.00114 0.00199 0.00865 0.01724 54 1PY -0.00341 0.00460 0.00142 0.01911 -0.03524 55 1PZ 0.00306 -0.00618 -0.00322 -0.02506 0.00571 56 18 H 1S -0.01806 -0.01892 0.01236 0.00135 0.54795 57 19 H 1S -0.00635 -0.00952 0.00740 0.00217 0.01074 26 27 28 29 30 26 1PX 1.05870 27 1PY -0.03755 1.13173 28 1PZ -0.01731 0.03946 1.08878 29 8 C 1S -0.02951 0.02997 -0.03006 1.13337 30 1PX -0.10366 0.06579 -0.12686 0.05871 1.05873 31 1PY -0.06576 0.04658 -0.09635 -0.02239 0.03756 32 1PZ -0.12683 0.09635 -0.22581 -0.00430 -0.01731 33 9 H 1S 0.01043 0.00586 0.00196 -0.01044 0.01272 34 10 H 1S -0.00820 -0.00177 -0.00152 -0.00722 0.01057 35 11 H 1S 0.01058 0.00357 -0.00330 0.00506 -0.00820 36 12 H 1S 0.01275 0.00553 0.00573 -0.00701 0.01042 37 13 H 1S 0.51491 -0.28471 -0.54336 0.00247 0.00429 38 14 H 1S 0.00427 -0.01404 0.00303 0.55583 0.51524 39 15 S 1S 0.10293 -0.07515 0.17059 0.01962 0.10287 40 1PX -0.06865 0.07585 -0.12143 -0.04648 -0.06861 41 1PY 0.14769 -0.09158 0.17921 -0.07757 -0.14763 42 1PZ -0.09075 0.07785 -0.08677 -0.04699 -0.09040 43 1D 0 -0.00524 0.00122 -0.03469 0.00116 -0.00533 44 1D+1 0.04039 -0.03366 0.05684 0.01410 0.04034 45 1D-1 -0.03413 0.02360 -0.03152 0.01847 0.03403 46 1D+2 -0.01966 0.00081 -0.02283 0.00041 -0.01968 47 1D-2 -0.03005 0.02436 -0.04092 0.01905 0.03013 48 16 O 1S -0.00394 -0.00215 0.00411 0.00242 -0.00398 49 1PX 0.05705 -0.03392 0.06264 0.01721 0.05716 50 1PY -0.06334 0.03956 -0.07032 0.03865 0.06328 51 1PZ 0.00258 -0.01062 -0.02366 0.02207 0.00243 52 17 O 1S 0.00655 -0.00616 -0.00632 0.00692 0.00653 53 1PX 0.00912 -0.01473 0.00461 0.01722 0.00911 54 1PY -0.06268 0.03788 -0.07390 0.03519 0.06276 55 1PZ 0.04633 -0.03108 0.10277 0.00562 0.04624 56 18 H 1S 0.06037 0.78898 0.18939 0.01074 0.01284 57 19 H 1S 0.01282 -0.00984 0.00981 0.54793 0.06020 31 32 33 34 35 31 1PY 1.13169 32 1PZ -0.03950 1.08886 33 9 H 1S -0.00555 0.00571 0.84451 34 10 H 1S -0.00357 -0.00330 -0.01430 0.84977 35 11 H 1S 0.00177 -0.00153 -0.01292 -0.01116 0.84977 36 12 H 1S -0.00587 0.00195 0.01121 -0.01292 -0.01430 37 13 H 1S 0.01405 0.00305 -0.00253 0.00078 0.01016 38 14 H 1S 0.28439 -0.54320 0.00342 0.01017 0.00078 39 15 S 1S 0.07513 0.17051 -0.00318 0.00226 0.00226 40 1PX -0.07580 -0.12129 -0.00050 -0.00054 -0.00054 41 1PY -0.09168 -0.17911 -0.00168 -0.00166 0.00167 42 1PZ -0.07761 -0.08639 0.00022 -0.00089 -0.00090 43 1D 0 -0.00129 -0.03473 0.00051 -0.00017 -0.00017 44 1D+1 0.03360 0.05675 -0.00085 0.00054 0.00054 45 1D-1 0.02357 0.03134 0.00043 0.00033 -0.00033 46 1D+2 -0.00087 -0.02288 0.00119 -0.00076 -0.00076 47 1D-2 0.02443 0.04103 0.00035 0.00019 -0.00019 48 16 O 1S 0.00212 0.00404 0.00048 -0.00029 -0.00029 49 1PX 0.03398 0.06277 -0.00175 0.00153 0.00153 50 1PY 0.03959 0.07022 0.00095 0.00112 -0.00112 51 1PZ 0.01050 -0.02386 0.00163 -0.00035 -0.00035 52 17 O 1S 0.00614 -0.00634 0.00039 -0.00005 -0.00005 53 1PX 0.01471 0.00459 0.00080 -0.00068 -0.00069 54 1PY 0.03798 0.07411 0.00074 0.00094 -0.00094 55 1PZ 0.03104 0.10264 -0.00213 0.00097 0.00098 56 18 H 1S 0.00985 0.00983 0.00889 -0.00033 -0.00398 57 19 H 1S -0.78891 0.18979 0.01782 -0.00398 -0.00033 36 37 38 39 40 36 12 H 1S 0.84452 37 13 H 1S 0.00342 0.82430 38 14 H 1S -0.00253 0.03620 0.82429 39 15 S 1S -0.00318 -0.02244 -0.02233 1.80174 40 1PX -0.00050 -0.00135 -0.00141 -0.17363 0.81612 41 1PY 0.00169 0.03518 -0.03524 -0.00004 -0.00001 42 1PZ 0.00022 -0.04018 -0.04014 -0.15796 0.06320 43 1D 0 0.00051 0.02079 0.02072 -0.05173 -0.00858 44 1D+1 -0.00086 -0.00511 -0.00508 0.13558 -0.07300 45 1D-1 -0.00043 -0.01395 0.01400 -0.00018 0.00015 46 1D+2 0.00119 0.00667 0.00663 -0.06565 0.11428 47 1D-2 -0.00036 -0.00678 0.00675 0.00017 -0.00015 48 16 O 1S 0.00048 0.00335 0.00335 0.07022 0.34375 49 1PX -0.00175 -0.01418 -0.01412 -0.16750 -0.55704 50 1PY -0.00096 -0.01577 0.01579 0.00024 0.00110 51 1PZ 0.00164 0.01430 0.01421 0.16505 0.42960 52 17 O 1S 0.00039 0.01325 0.01323 0.07166 -0.08023 53 1PX 0.00081 0.01698 0.01698 0.13803 0.44833 54 1PY -0.00076 -0.01855 0.01849 -0.00021 0.00029 55 1PZ -0.00214 -0.03159 -0.03153 -0.19797 0.18985 56 18 H 1S 0.01781 0.01028 0.00040 0.00854 -0.00118 57 19 H 1S 0.00889 0.00040 0.01031 0.00854 -0.00118 41 42 43 44 45 41 1PY 0.75529 42 1PZ -0.00001 0.80749 43 1D 0 0.00006 0.11629 0.10739 44 1D+1 0.00002 -0.05050 -0.06032 0.20228 45 1D-1 0.03015 0.00017 0.00009 -0.00020 0.05507 46 1D+2 0.00000 0.03132 -0.01229 -0.08831 0.00000 47 1D-2 0.03300 -0.00008 0.00001 0.00018 -0.03294 48 16 O 1S -0.00029 -0.12025 -0.00687 -0.09598 0.00010 49 1PX 0.00093 0.30113 -0.07073 0.35674 -0.00053 50 1PY 0.61740 -0.00034 0.00004 -0.00044 -0.15477 51 1PZ -0.00040 0.36546 -0.27885 0.12330 -0.00021 52 17 O 1S 0.00028 0.35349 0.09141 -0.08082 0.00017 53 1PX 0.00039 0.31117 0.20524 0.23504 0.00013 54 1PY 0.62553 -0.00098 -0.00056 0.00028 0.26992 55 1PZ -0.00093 -0.63400 -0.21268 0.30861 -0.00067 56 18 H 1S 0.00883 0.00354 -0.00543 -0.00290 0.00123 57 19 H 1S -0.00875 0.00355 -0.00541 -0.00288 -0.00126 46 47 48 49 50 46 1D+2 0.06768 47 1D-2 -0.00007 0.04650 48 16 O 1S 0.08109 -0.00018 1.87419 49 1PX -0.18460 0.00064 0.23526 1.51522 50 1PY 0.00062 0.25323 -0.00024 0.00020 1.64443 51 1PZ 0.14214 -0.00028 -0.10827 0.14693 -0.00014 52 17 O 1S 0.02391 -0.00009 0.04359 -0.07829 0.00000 53 1PX -0.16334 0.00026 -0.08600 0.10798 -0.00047 54 1PY -0.00031 -0.12246 0.00000 -0.00019 -0.27574 55 1PZ -0.09402 0.00039 -0.06963 0.08405 0.00020 56 18 H 1S -0.00530 0.00040 0.00023 -0.00225 -0.00304 57 19 H 1S -0.00529 -0.00042 0.00022 -0.00223 0.00298 51 52 53 54 55 51 1PZ 1.63906 52 17 O 1S -0.07543 1.87481 53 1PX -0.25495 -0.07786 1.66815 54 1PY 0.00040 0.00020 0.00001 1.63619 55 1PZ 0.13342 0.24880 0.12498 -0.00020 1.46477 56 18 H 1S -0.00523 -0.00181 -0.00365 -0.00361 0.00287 57 19 H 1S -0.00524 -0.00181 -0.00365 0.00357 0.00286 56 57 56 18 H 1S 0.83412 57 19 H 1S 0.00325 0.83411 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.08975 2 1PX 0.00000 0.94268 3 1PY 0.00000 0.00000 0.95306 4 1PZ 0.00000 0.00000 0.00000 0.96340 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.08972 6 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 7 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 9 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 10 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 29 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 35 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 44 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 46 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 48 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 1PX 0.94268 7 1PY 0.00000 0.95304 8 1PZ 0.00000 0.00000 0.96328 9 3 C 1S 0.00000 0.00000 0.00000 1.11069 10 1PX 0.00000 0.00000 0.00000 0.00000 0.98471 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 29 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 35 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 44 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 46 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 48 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 1PY 1.07193 12 1PZ 0.00000 1.00487 13 4 C 1S 0.00000 0.00000 1.10810 14 1PX 0.00000 0.00000 0.00000 1.03476 15 1PY 0.00000 0.00000 0.00000 0.00000 0.99095 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 29 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 35 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 44 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 46 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 48 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 1PZ 0.99168 17 5 C 1S 0.00000 1.10810 18 1PX 0.00000 0.00000 1.03478 19 1PY 0.00000 0.00000 0.00000 0.99100 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.99166 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 29 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 35 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 44 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 46 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 48 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 6 C 1S 1.11069 22 1PX 0.00000 0.98470 23 1PY 0.00000 0.00000 1.07191 24 1PZ 0.00000 0.00000 0.00000 1.00484 25 7 C 1S 0.00000 0.00000 0.00000 0.00000 1.13340 26 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 29 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 35 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 44 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 46 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 48 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 1PX 1.05870 27 1PY 0.00000 1.13173 28 1PZ 0.00000 0.00000 1.08878 29 8 C 1S 0.00000 0.00000 0.00000 1.13337 30 1PX 0.00000 0.00000 0.00000 0.00000 1.05873 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 35 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 44 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 46 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 48 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 35 31 1PY 1.13169 32 1PZ 0.00000 1.08886 33 9 H 1S 0.00000 0.00000 0.84451 34 10 H 1S 0.00000 0.00000 0.00000 0.84977 35 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.84977 36 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 44 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 46 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 48 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 36 12 H 1S 0.84452 37 13 H 1S 0.00000 0.82430 38 14 H 1S 0.00000 0.00000 0.82429 39 15 S 1S 0.00000 0.00000 0.00000 1.80174 40 1PX 0.00000 0.00000 0.00000 0.00000 0.81612 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 44 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 46 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 48 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 1PY 0.75529 42 1PZ 0.00000 0.80749 43 1D 0 0.00000 0.00000 0.10739 44 1D+1 0.00000 0.00000 0.00000 0.20228 45 1D-1 0.00000 0.00000 0.00000 0.00000 0.05507 46 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 48 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 1D+2 0.06768 47 1D-2 0.00000 0.04650 48 16 O 1S 0.00000 0.00000 1.87419 49 1PX 0.00000 0.00000 0.00000 1.51522 50 1PY 0.00000 0.00000 0.00000 0.00000 1.64443 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 1PZ 1.63906 52 17 O 1S 0.00000 1.87481 53 1PX 0.00000 0.00000 1.66815 54 1PY 0.00000 0.00000 0.00000 1.63619 55 1PZ 0.00000 0.00000 0.00000 0.00000 1.46477 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 56 18 H 1S 0.83412 57 19 H 1S 0.00000 0.83411 Gross orbital populations: 1 1 1 C 1S 1.08975 2 1PX 0.94268 3 1PY 0.95306 4 1PZ 0.96340 5 2 C 1S 1.08972 6 1PX 0.94268 7 1PY 0.95304 8 1PZ 0.96328 9 3 C 1S 1.11069 10 1PX 0.98471 11 1PY 1.07193 12 1PZ 1.00487 13 4 C 1S 1.10810 14 1PX 1.03476 15 1PY 0.99095 16 1PZ 0.99168 17 5 C 1S 1.10810 18 1PX 1.03478 19 1PY 0.99100 20 1PZ 0.99166 21 6 C 1S 1.11069 22 1PX 0.98470 23 1PY 1.07191 24 1PZ 1.00484 25 7 C 1S 1.13340 26 1PX 1.05870 27 1PY 1.13173 28 1PZ 1.08878 29 8 C 1S 1.13337 30 1PX 1.05873 31 1PY 1.13169 32 1PZ 1.08886 33 9 H 1S 0.84451 34 10 H 1S 0.84977 35 11 H 1S 0.84977 36 12 H 1S 0.84452 37 13 H 1S 0.82430 38 14 H 1S 0.82429 39 15 S 1S 1.80174 40 1PX 0.81612 41 1PY 0.75529 42 1PZ 0.80749 43 1D 0 0.10739 44 1D+1 0.20228 45 1D-1 0.05507 46 1D+2 0.06768 47 1D-2 0.04650 48 16 O 1S 1.87419 49 1PX 1.51522 50 1PY 1.64443 51 1PZ 1.63906 52 17 O 1S 1.87481 53 1PX 1.66815 54 1PY 1.63619 55 1PZ 1.46477 56 18 H 1S 0.83412 57 19 H 1S 0.83411 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.948888 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.948718 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.172198 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.125494 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.125546 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.172138 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.412605 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.412652 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.844509 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.849774 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.849772 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.844520 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.824302 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.824291 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.659545 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.672897 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.643920 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.834119 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 C 0.000000 8 C 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.834114 Mulliken charges: 1 1 C 0.051112 2 C 0.051282 3 C -0.172198 4 C -0.125494 5 C -0.125546 6 C -0.172138 7 C -0.412605 8 C -0.412652 9 H 0.155491 10 H 0.150226 11 H 0.150228 12 H 0.155480 13 H 0.175698 14 H 0.175709 15 S 1.340455 16 O -0.672897 17 O -0.643920 18 H 0.165881 19 H 0.165886 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.051112 2 C 0.051282 3 C -0.016707 4 C 0.024733 5 C 0.024682 6 C -0.016658 7 C -0.071026 8 C -0.071057 15 S 1.340455 16 O -0.672897 17 O -0.643920 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.2228 Y= 0.0006 Z= -1.9524 Tot= 3.7681 N-N= 3.377090972958D+02 E-N=-6.035172478825D+02 KE=-3.434115098597D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.179094 -0.911275 2 O -1.109510 -1.101018 3 O -1.091791 -0.871267 4 O -1.031659 -1.024879 5 O -0.997326 -1.002860 6 O -0.910142 -0.910249 7 O -0.858969 -0.859472 8 O -0.782184 -0.777061 9 O -0.736736 -0.735603 10 O -0.731251 -0.607866 11 O -0.640869 -0.624418 12 O -0.619883 -0.575820 13 O -0.601196 -0.606866 14 O -0.554951 -0.472052 15 O -0.552546 -0.403019 16 O -0.541594 -0.426789 17 O -0.537175 -0.519990 18 O -0.532716 -0.426787 19 O -0.521929 -0.533829 20 O -0.512256 -0.481294 21 O -0.481917 -0.442145 22 O -0.466790 -0.448286 23 O -0.443621 -0.438850 24 O -0.435143 -0.269252 25 O -0.431659 -0.268671 26 O -0.415215 -0.381811 27 O -0.398899 -0.404878 28 O -0.329501 -0.315036 29 O -0.329375 -0.329236 30 V -0.054846 -0.293507 31 V -0.015585 -0.176848 32 V 0.016247 -0.263532 33 V 0.027783 -0.230572 34 V 0.046741 -0.097457 35 V 0.082051 -0.238586 36 V 0.102042 -0.037334 37 V 0.130771 -0.214230 38 V 0.134062 -0.206928 39 V 0.148558 -0.229283 40 V 0.159655 -0.196000 41 V 0.169930 -0.217933 42 V 0.175789 -0.197569 43 V 0.183565 -0.207576 44 V 0.196617 -0.235351 45 V 0.197516 -0.222746 46 V 0.201910 -0.240601 47 V 0.204241 -0.244147 48 V 0.208171 -0.268425 49 V 0.213879 -0.230422 50 V 0.215100 -0.230322 51 V 0.215316 -0.232414 52 V 0.220594 -0.224924 53 V 0.289534 -0.077383 54 V 0.292939 -0.123733 55 V 0.301226 -0.085599 56 V 0.302111 -0.106762 57 V 0.337419 -0.036234 Total kinetic energy from orbitals=-3.434115098597D+01 1|1| IMPERIAL COLLEGE-CHWS-270|FTS|RPM6|ZDO|C8H8O2S1|RWZ15|15-Nov-2017 |0||# opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=grid =ultrafine pop=full gfprint||Title Card Required||0,1|C,0.8048715644,0 .7416948385,0.4177855134|C,0.782331932,-0.7172835706,0.4622997658|C,1. 952436406,-1.4343773622,-0.028024827|C,3.044460628,-0.7751990083,-0.48 48887998|C,3.0669578647,0.6719462325,-0.5286862853|C,1.9962341907,1.39 11270395,-0.1138171401|C,-0.3456046286,1.4509137,0.6676522679|C,-0.388 9845382,-1.3740115,0.7543594192|H,1.91775059,-2.5232494672,0.003860991 3|H,3.9284432205,-1.3076465769,-0.8344029365|H,3.9668487721,1.15458894 5,-0.9085983712|H,1.9954094298,2.4804860174,-0.147900258|H,-1.09071695 96,1.1640304516,1.4036389932|H,-1.1246953599,-1.0196435881,1.470100018 2|S,-1.6028446435,0.0140738911,-0.732187575|O,-2.9501993429,0.04822355 13,-0.2672788655|O,-1.1271805794,-0.0337244238,-2.0734705609|H,-0.4305 091425,2.4968615124,0.3958749412|H,-0.5063814038,-2.4315406821,0.54722 47091||Version=EM64W-G09RevD.01|State=1-A|HF=0.0040018|RMSD=8.038e-009 |RMSF=1.971e-005|Dipole=1.215933,0.0075511,0.8480327|PG=C01 [X(C8H8O2S 1)]||@ WE DON'T KNOW ONE MILLIONTH OF ONE PERCENT ABOUT ANYTHING. T. A. EDISON. Job cpu time: 0 days 0 hours 10 minutes 25.0 seconds. File lengths (MBytes): RWF= 29 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Nov 15 23:14:55 2017. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,24=100,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rwz15\Desktop\Zcomp\exercise 3\cheal pm6 opt+freq ts.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.8048715644,0.7416948385,0.4177855134 C,0,0.782331932,-0.7172835706,0.4622997658 C,0,1.952436406,-1.4343773622,-0.028024827 C,0,3.044460628,-0.7751990083,-0.4848887998 C,0,3.0669578647,0.6719462325,-0.5286862853 C,0,1.9962341907,1.3911270395,-0.1138171401 C,0,-0.3456046286,1.4509137,0.6676522679 C,0,-0.3889845382,-1.3740115,0.7543594192 H,0,1.91775059,-2.5232494672,0.0038609913 H,0,3.9284432205,-1.3076465769,-0.8344029365 H,0,3.9668487721,1.154588945,-0.9085983712 H,0,1.9954094298,2.4804860174,-0.147900258 H,0,-1.0907169596,1.1640304516,1.4036389932 H,0,-1.1246953599,-1.0196435881,1.4701000182 S,0,-1.6028446435,0.0140738911,-0.732187575 O,0,-2.9501993429,0.0482235513,-0.2672788655 O,0,-1.1271805794,-0.0337244238,-2.0734705609 H,0,-0.4305091425,2.4968615124,0.3958749412 H,0,-0.5063814038,-2.4315406821,0.5472247091 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4598 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4573 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.3744 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4573 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.3743 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.3549 calculate D2E/DX2 analytically ! ! R7 R(3,9) 1.0899 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.448 calculate D2E/DX2 analytically ! ! R9 R(4,10) 1.0895 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3549 calculate D2E/DX2 analytically ! ! R11 R(5,11) 1.0895 calculate D2E/DX2 analytically ! ! R12 R(6,12) 1.0899 calculate D2E/DX2 analytically ! ! R13 R(7,13) 1.0859 calculate D2E/DX2 analytically ! ! R14 R(7,15) 2.3674 calculate D2E/DX2 analytically ! ! R15 R(7,18) 1.084 calculate D2E/DX2 analytically ! ! R16 R(8,14) 1.0859 calculate D2E/DX2 analytically ! ! R17 R(8,15) 2.3686 calculate D2E/DX2 analytically ! ! R18 R(8,19) 1.084 calculate D2E/DX2 analytically ! ! R19 R(15,16) 1.4257 calculate D2E/DX2 analytically ! ! R20 R(15,17) 1.4239 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 117.9777 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 119.8179 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 121.3775 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 117.9771 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 119.8176 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 121.3796 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 121.412 calculate D2E/DX2 analytically ! ! A8 A(2,3,9) 117.1426 calculate D2E/DX2 analytically ! ! A9 A(4,3,9) 121.4379 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 120.5942 calculate D2E/DX2 analytically ! ! A11 A(3,4,10) 121.6236 calculate D2E/DX2 analytically ! ! A12 A(5,4,10) 117.7815 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 120.5938 calculate D2E/DX2 analytically ! ! A14 A(4,5,11) 117.7818 calculate D2E/DX2 analytically ! ! A15 A(6,5,11) 121.6238 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 121.4126 calculate D2E/DX2 analytically ! ! A17 A(1,6,12) 117.143 calculate D2E/DX2 analytically ! ! A18 A(5,6,12) 121.4368 calculate D2E/DX2 analytically ! ! A19 A(1,7,13) 124.1432 calculate D2E/DX2 analytically ! ! A20 A(1,7,15) 91.3669 calculate D2E/DX2 analytically ! ! A21 A(1,7,18) 121.1901 calculate D2E/DX2 analytically ! ! A22 A(13,7,15) 82.8781 calculate D2E/DX2 analytically ! ! A23 A(13,7,18) 111.7832 calculate D2E/DX2 analytically ! ! A24 A(15,7,18) 113.314 calculate D2E/DX2 analytically ! ! A25 A(2,8,14) 124.1668 calculate D2E/DX2 analytically ! ! A26 A(2,8,15) 91.339 calculate D2E/DX2 analytically ! ! A27 A(2,8,19) 121.192 calculate D2E/DX2 analytically ! ! A28 A(14,8,15) 82.8312 calculate D2E/DX2 analytically ! ! A29 A(14,8,19) 111.7741 calculate D2E/DX2 analytically ! ! A30 A(15,8,19) 113.3475 calculate D2E/DX2 analytically ! ! A31 A(7,15,8) 73.2867 calculate D2E/DX2 analytically ! ! A32 A(7,15,16) 107.1287 calculate D2E/DX2 analytically ! ! A33 A(7,15,17) 113.5747 calculate D2E/DX2 analytically ! ! A34 A(8,15,16) 107.0796 calculate D2E/DX2 analytically ! ! A35 A(8,15,17) 113.5982 calculate D2E/DX2 analytically ! ! A36 A(16,15,17) 128.5834 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -0.0196 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -169.7609 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 169.7143 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) -0.0271 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -1.4489 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,12) 179.5396 calculate D2E/DX2 analytically ! ! D7 D(7,1,6,5) -171.0143 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,12) 9.9742 calculate D2E/DX2 analytically ! ! D9 D(2,1,7,13) 36.8793 calculate D2E/DX2 analytically ! ! D10 D(2,1,7,15) -45.4394 calculate D2E/DX2 analytically ! ! D11 D(2,1,7,18) -163.9434 calculate D2E/DX2 analytically ! ! D12 D(6,1,7,13) -153.7441 calculate D2E/DX2 analytically ! ! D13 D(6,1,7,15) 123.9372 calculate D2E/DX2 analytically ! ! D14 D(6,1,7,18) 5.4332 calculate D2E/DX2 analytically ! ! D15 D(1,2,3,4) 1.4715 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,9) -179.5078 calculate D2E/DX2 analytically ! ! D17 D(8,2,3,4) 171.0442 calculate D2E/DX2 analytically ! ! D18 D(8,2,3,9) -9.9351 calculate D2E/DX2 analytically ! ! D19 D(1,2,8,14) -36.7967 calculate D2E/DX2 analytically ! ! D20 D(1,2,8,15) 45.4447 calculate D2E/DX2 analytically ! ! D21 D(1,2,8,19) 163.9707 calculate D2E/DX2 analytically ! ! D22 D(3,2,8,14) 153.8192 calculate D2E/DX2 analytically ! ! D23 D(3,2,8,15) -123.9394 calculate D2E/DX2 analytically ! ! D24 D(3,2,8,19) -5.4134 calculate D2E/DX2 analytically ! ! D25 D(2,3,4,5) -1.4921 calculate D2E/DX2 analytically ! ! D26 D(2,3,4,10) 178.8089 calculate D2E/DX2 analytically ! ! D27 D(9,3,4,5) 179.5293 calculate D2E/DX2 analytically ! ! D28 D(9,3,4,10) -0.1697 calculate D2E/DX2 analytically ! ! D29 D(3,4,5,6) -0.0151 calculate D2E/DX2 analytically ! ! D30 D(3,4,5,11) -179.731 calculate D2E/DX2 analytically ! ! D31 D(10,4,5,6) 179.6953 calculate D2E/DX2 analytically ! ! D32 D(10,4,5,11) -0.0207 calculate D2E/DX2 analytically ! ! D33 D(4,5,6,1) 1.5041 calculate D2E/DX2 analytically ! ! D34 D(4,5,6,12) -179.5269 calculate D2E/DX2 analytically ! ! D35 D(11,5,6,1) -178.7911 calculate D2E/DX2 analytically ! ! D36 D(11,5,6,12) 0.1779 calculate D2E/DX2 analytically ! ! D37 D(1,7,15,8) 50.3912 calculate D2E/DX2 analytically ! ! D38 D(1,7,15,16) 153.5911 calculate D2E/DX2 analytically ! ! D39 D(1,7,15,17) -58.5751 calculate D2E/DX2 analytically ! ! D40 D(13,7,15,8) -73.8589 calculate D2E/DX2 analytically ! ! D41 D(13,7,15,16) 29.341 calculate D2E/DX2 analytically ! ! D42 D(13,7,15,17) 177.1748 calculate D2E/DX2 analytically ! ! D43 D(18,7,15,8) 175.4465 calculate D2E/DX2 analytically ! ! D44 D(18,7,15,16) -81.3536 calculate D2E/DX2 analytically ! ! D45 D(18,7,15,17) 66.4802 calculate D2E/DX2 analytically ! ! D46 D(2,8,15,7) -50.4032 calculate D2E/DX2 analytically ! ! D47 D(2,8,15,16) -153.6673 calculate D2E/DX2 analytically ! ! D48 D(2,8,15,17) 58.5333 calculate D2E/DX2 analytically ! ! D49 D(14,8,15,7) 73.8772 calculate D2E/DX2 analytically ! ! D50 D(14,8,15,16) -29.3869 calculate D2E/DX2 analytically ! ! D51 D(14,8,15,17) -177.1863 calculate D2E/DX2 analytically ! ! D52 D(19,8,15,7) -175.4567 calculate D2E/DX2 analytically ! ! D53 D(19,8,15,16) 81.2793 calculate D2E/DX2 analytically ! ! D54 D(19,8,15,17) -66.5202 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.804872 0.741695 0.417786 2 6 0 0.782332 -0.717284 0.462300 3 6 0 1.952436 -1.434377 -0.028025 4 6 0 3.044461 -0.775199 -0.484889 5 6 0 3.066958 0.671946 -0.528686 6 6 0 1.996234 1.391127 -0.113817 7 6 0 -0.345605 1.450914 0.667652 8 6 0 -0.388985 -1.374012 0.754359 9 1 0 1.917751 -2.523249 0.003861 10 1 0 3.928443 -1.307647 -0.834403 11 1 0 3.966849 1.154589 -0.908598 12 1 0 1.995409 2.480486 -0.147900 13 1 0 -1.090717 1.164030 1.403639 14 1 0 -1.124695 -1.019644 1.470100 15 16 0 -1.602845 0.014074 -0.732188 16 8 0 -2.950199 0.048224 -0.267279 17 8 0 -1.127181 -0.033724 -2.073471 18 1 0 -0.430509 2.496862 0.395875 19 1 0 -0.506381 -2.431541 0.547225 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459831 0.000000 3 C 2.500188 1.457322 0.000000 4 C 2.851587 2.453110 1.354901 0.000000 5 C 2.453102 2.851583 2.435040 1.447983 0.000000 6 C 1.457295 2.500173 2.827146 2.435044 1.354912 7 C 1.374416 2.452650 3.753647 4.216215 3.699135 8 C 2.452506 1.374254 2.469417 3.699035 4.216122 9 H 3.474147 2.181938 1.089891 2.136360 3.437086 10 H 3.940111 3.453691 2.137968 1.089535 2.180460 11 H 3.453676 3.940104 3.396471 2.180461 1.089532 12 H 2.181920 3.474138 3.916934 3.437085 2.136359 13 H 2.177965 2.816696 4.249961 4.942352 4.611105 14 H 2.816542 2.178035 3.447481 4.611247 4.942325 15 S 2.765677 2.765999 3.903060 4.720334 4.720303 16 O 3.879533 3.879443 5.127493 6.054860 6.055043 17 O 3.246607 3.247094 3.953444 4.525038 4.524945 18 H 2.146452 3.436004 4.616574 4.853611 4.051840 19 H 3.435922 2.146316 2.714964 4.051815 4.853655 6 7 8 9 10 6 C 0.000000 7 C 2.469510 0.000000 8 C 3.753530 2.826588 0.000000 9 H 3.916931 4.621403 2.684217 0.000000 10 H 3.396477 5.304084 4.600951 2.494647 0.000000 11 H 2.137978 4.601046 5.304011 4.307886 2.463653 12 H 1.089892 2.684305 4.621316 5.006639 4.307883 13 H 3.447247 1.085896 2.712130 4.960473 6.025777 14 H 4.249801 2.711929 1.085878 3.696913 5.561285 15 S 3.902823 2.367427 2.368556 4.401632 5.687929 16 O 5.127782 3.102507 3.102631 5.512071 7.033899 17 O 3.952994 3.213840 3.215264 4.447994 5.358871 18 H 2.715054 1.084010 3.887659 5.556034 5.915094 19 H 4.616584 3.887648 1.083999 2.485975 4.779090 11 12 13 14 15 11 H 0.000000 12 H 2.494642 0.000000 13 H 5.561070 3.696553 0.000000 14 H 6.025721 4.960230 2.184949 0.000000 15 S 5.688003 4.401365 2.479199 2.479369 0.000000 16 O 7.034265 5.512640 2.737639 2.737022 1.425718 17 O 5.358932 4.447431 3.677803 3.678170 1.423932 18 H 4.779132 2.486170 1.796636 3.741879 2.968355 19 H 5.915195 5.556092 3.742062 1.796515 2.969875 16 17 18 19 16 O 0.000000 17 O 2.567575 0.000000 18 H 3.575533 3.603732 0.000000 19 H 3.575597 3.605961 4.931309 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 -0.656004 0.729494 -0.645461 2 6 0 -0.656150 -0.730337 -0.644810 3 6 0 -1.801763 -1.413617 -0.057882 4 6 0 -2.852984 -0.723701 0.446805 5 6 0 -2.853002 0.724281 0.445813 6 6 0 -1.801653 1.413528 -0.059549 7 6 0 0.485442 1.412648 -0.991039 8 6 0 0.484863 -1.413940 -0.990277 9 1 0 -1.783961 -2.503363 -0.057208 10 1 0 -3.719688 -1.231256 0.869058 11 1 0 -3.719867 1.232395 0.867056 12 1 0 -1.783874 2.503275 -0.060323 13 1 0 1.177528 1.091571 -1.763759 14 1 0 1.177562 -1.093378 -1.762636 15 16 0 1.810856 0.000395 0.370406 16 8 0 3.125723 -0.000832 -0.180769 17 8 0 1.422176 0.001519 1.740263 18 1 0 0.601876 2.465053 -0.758736 19 1 0 0.601052 -2.466256 -0.757496 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0053600 0.7010858 0.6545865 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -1.239667474460 1.378544686214 -1.219745399872 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 -1.239944129228 -1.380136465045 -1.218514166921 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 -3.404839370910 -2.671349341459 -0.109381110460 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 -5.391358430266 -1.367597570883 0.844339568029 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 -5.391392185617 1.368692400406 0.842464822761 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 -3.404631099885 2.671181131593 -0.112530780681 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C7 Shell 7 SP 6 bf 25 - 28 0.917351644080 2.669517722970 -1.872792872921 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C8 Shell 8 SP 6 bf 29 - 32 0.916258636358 -2.671960053999 -1.871351821950 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H9 Shell 9 S 6 bf 33 - 33 -3.371198421549 -4.730669588564 -0.108107494698 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H10 Shell 10 S 6 bf 34 - 34 -7.029192265145 -2.326737367480 1.642281578226 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H11 Shell 11 S 6 bf 35 - 35 -7.029530109149 2.328889622252 1.638497522748 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H12 Shell 12 S 6 bf 36 - 36 -3.371032412285 4.730504587058 -0.113993783173 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H13 Shell 13 S 6 bf 37 - 37 2.225206158187 2.062770795364 -3.333022408719 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H14 Shell 14 S 6 bf 38 - 38 2.225270322490 -2.066184652031 -3.330899735607 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom S15 Shell 15 SPD 6 bf 39 - 47 3.422021464217 0.000747375495 0.699965646971 0.1312982083D+02 -0.9737395526D-02 -0.8104943356D-02 0.6633434386D-02 0.3780719926D+01 -0.7265876782D-01 -0.1715478915D-01 0.5958177963D-01 0.1487051804D+01 -0.1716155198D+00 0.7369785762D-01 0.2401949582D+00 0.6796332161D+00 0.1289776243D+00 0.3965149986D+00 0.4648114679D+00 0.3382303503D+00 0.7288614510D+00 0.4978084880D+00 0.3434092326D+00 0.1737022754D+00 0.3013317422D+00 0.1174825823D+00 0.5389056980D-01 Atom O16 Shell 16 SP 6 bf 48 - 51 5.906760417828 -0.001572252956 -0.341603795148 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom O17 Shell 17 SP 6 bf 52 - 55 2.687522510297 0.002870602463 3.288619763885 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom H18 Shell 18 S 6 bf 56 - 56 1.137380280809 4.658275197580 -1.433802318770 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 1.135824053735 -4.660548456943 -1.431460889342 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.7090972958 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rwz15\Desktop\Zcomp\exercise 3\cheal pm6 opt+freq ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.400179435212E-02 A.U. after 2 cycles NFock= 1 Conv=0.17D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 60 RMS=3.33D-01 Max=4.66D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=7.36D-02 Max=8.16D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=2.29D-02 Max=1.51D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=6.93D-03 Max=6.69D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.30D-03 Max=1.11D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=2.84D-04 Max=2.73D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=1.09D-04 Max=8.99D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=2.58D-05 Max=2.32D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 60 RMS=4.67D-06 Max=3.41D-05 NDo= 60 LinEq1: Iter= 9 NonCon= 39 RMS=7.90D-07 Max=6.53D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 13 RMS=1.34D-07 Max=1.27D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 2 RMS=3.56D-08 Max=3.17D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=9.34D-09 Max=9.53D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. Isotropic polarizability for W= 0.000000 109.98 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.17909 -1.10951 -1.09179 -1.03166 -0.99733 Alpha occ. eigenvalues -- -0.91014 -0.85897 -0.78218 -0.73674 -0.73125 Alpha occ. eigenvalues -- -0.64087 -0.61988 -0.60120 -0.55495 -0.55255 Alpha occ. eigenvalues -- -0.54159 -0.53718 -0.53272 -0.52193 -0.51226 Alpha occ. eigenvalues -- -0.48192 -0.46679 -0.44362 -0.43514 -0.43166 Alpha occ. eigenvalues -- -0.41522 -0.39890 -0.32950 -0.32937 Alpha virt. eigenvalues -- -0.05485 -0.01559 0.01625 0.02778 0.04674 Alpha virt. eigenvalues -- 0.08205 0.10204 0.13077 0.13406 0.14856 Alpha virt. eigenvalues -- 0.15965 0.16993 0.17579 0.18357 0.19662 Alpha virt. eigenvalues -- 0.19752 0.20191 0.20424 0.20817 0.21388 Alpha virt. eigenvalues -- 0.21510 0.21532 0.22059 0.28953 0.29294 Alpha virt. eigenvalues -- 0.30123 0.30211 0.33742 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17909 -1.10951 -1.09179 -1.03166 -0.99733 1 1 C 1S 0.06065 0.41297 -0.05953 -0.25027 -0.30077 2 1PX 0.02543 -0.02951 0.00348 -0.18554 0.00024 3 1PY -0.01003 -0.06034 0.00584 0.02717 -0.20439 4 1PZ 0.00350 0.03339 0.00417 0.06578 -0.01889 5 2 C 1S 0.06064 0.41302 -0.05961 -0.25042 0.30066 6 1PX 0.02542 -0.02948 0.00345 -0.18555 -0.00032 7 1PY 0.01004 0.06034 -0.00578 -0.02699 -0.20439 8 1PZ 0.00348 0.03332 0.00417 0.06585 0.01907 9 3 C 1S 0.01805 0.32679 -0.04902 0.17451 0.38236 10 1PX 0.00965 0.01725 0.00022 -0.15223 0.03730 11 1PY 0.00712 0.11651 -0.01663 0.06357 0.00330 12 1PZ -0.00276 -0.00822 0.00173 0.06940 -0.01755 13 4 C 1S 0.00847 0.29624 -0.04782 0.38772 0.17285 14 1PX 0.00569 0.09899 -0.01417 0.03794 0.07633 15 1PY 0.00161 0.04475 -0.00722 0.06443 -0.11993 16 1PZ -0.00227 -0.04785 0.00738 -0.01982 -0.03659 17 5 C 1S 0.00847 0.29623 -0.04781 0.38775 -0.17278 18 1PX 0.00569 0.09899 -0.01416 0.03797 -0.07635 19 1PY -0.00162 -0.04482 0.00724 -0.06444 -0.11990 20 1PZ -0.00227 -0.04778 0.00737 -0.01974 0.03672 21 6 C 1S 0.01805 0.32676 -0.04897 0.17463 -0.38236 22 1PX 0.00965 0.01724 0.00024 -0.15221 -0.03735 23 1PY -0.00713 -0.11652 0.01664 -0.06348 0.00332 24 1PZ -0.00275 -0.00807 0.00170 0.06943 0.01755 25 7 C 1S 0.06751 0.19927 -0.05034 -0.31637 -0.30278 26 1PX 0.00852 -0.08851 -0.00023 0.05477 0.09977 27 1PY -0.02723 -0.06514 0.01343 0.07967 -0.00184 28 1PZ 0.01850 0.02933 0.00670 -0.00869 -0.03423 29 8 C 1S 0.06745 0.19933 -0.05045 -0.31649 0.30262 30 1PX 0.00850 -0.08852 -0.00021 0.05480 -0.09978 31 1PY 0.02723 0.06520 -0.01343 -0.07970 -0.00183 32 1PZ 0.01845 0.02933 0.00666 -0.00870 0.03429 33 9 H 1S 0.00608 0.09962 -0.01539 0.04580 0.17474 34 10 H 1S 0.00150 0.08384 -0.01417 0.14411 0.06976 35 11 H 1S 0.00150 0.08383 -0.01416 0.14412 -0.06973 36 12 H 1S 0.00608 0.09961 -0.01537 0.04585 -0.17474 37 13 H 1S 0.03844 0.06962 -0.03629 -0.14305 -0.09390 38 14 H 1S 0.03843 0.06962 -0.03632 -0.14307 0.09378 39 15 S 1S 0.63389 -0.02776 -0.00744 -0.02251 -0.00005 40 1PX 0.15145 -0.12073 -0.30228 0.09628 0.00004 41 1PY 0.00001 0.00006 0.00044 -0.00001 -0.04854 42 1PZ 0.14318 0.00141 0.36670 0.07497 0.00013 43 1D 0 0.04156 0.00557 0.07699 0.00423 0.00001 44 1D+1 -0.07306 0.01519 0.00933 -0.01605 -0.00001 45 1D-1 0.00013 -0.00001 0.00005 0.00002 0.00366 46 1D+2 0.05202 -0.01259 -0.04377 0.00717 0.00000 47 1D-2 -0.00012 0.00002 0.00006 -0.00002 0.00448 48 16 O 1S 0.42850 -0.15829 -0.57017 0.08785 0.00000 49 1PX -0.22781 0.04861 0.17944 -0.00867 0.00001 50 1PY 0.00024 -0.00006 -0.00015 0.00003 -0.01147 51 1PZ 0.12379 -0.03187 -0.04361 0.03046 0.00002 52 17 O 1S 0.44564 0.02139 0.58785 0.06688 0.00013 53 1PX 0.09690 -0.01911 0.02871 0.02637 0.00002 54 1PY -0.00021 0.00000 -0.00013 -0.00002 -0.01148 55 1PZ -0.24614 -0.00876 -0.18224 -0.00623 0.00000 56 18 H 1S 0.02309 0.06505 -0.01683 -0.10628 -0.14080 57 19 H 1S 0.02306 0.06506 -0.01688 -0.10632 0.14074 6 7 8 9 10 O O O O O Eigenvalues -- -0.91014 -0.85897 -0.78218 -0.73674 -0.73125 1 1 C 1S 0.13114 -0.19812 0.20644 0.21143 -0.02889 2 1PX 0.15863 0.21369 0.04182 -0.13341 -0.03403 3 1PY 0.08665 0.07064 -0.31043 0.12628 -0.04711 4 1PZ -0.05864 -0.08259 -0.03350 0.06243 0.05951 5 2 C 1S -0.13126 -0.19798 0.20636 -0.21126 -0.03023 6 1PX -0.15851 0.21372 0.04188 0.13370 -0.03307 7 1PY 0.08670 -0.07086 0.31044 0.12581 0.04795 8 1PZ 0.05864 -0.08261 -0.03379 -0.06305 0.05902 9 3 C 1S 0.28197 -0.18684 -0.29079 -0.12669 0.03921 10 1PX -0.16706 -0.14961 0.01803 -0.26164 -0.01172 11 1PY 0.01303 -0.01750 0.19786 0.01174 0.01231 12 1PZ 0.07695 0.07982 -0.01365 0.13099 0.01599 13 4 C 1S 0.28042 0.29479 0.10224 0.24455 -0.03304 14 1PX 0.06406 -0.15315 -0.10915 -0.06774 0.05653 15 1PY -0.18573 0.11626 0.20263 -0.15074 -0.03177 16 1PZ -0.03169 0.07630 0.05041 0.03405 -0.02267 17 5 C 1S -0.28031 0.29495 0.10217 -0.24432 -0.03464 18 1PX -0.06410 -0.15314 -0.10915 0.06738 0.05702 19 1PY -0.18572 -0.11605 -0.20261 -0.15094 0.03076 20 1PZ 0.03195 0.07643 0.05065 -0.03366 -0.02294 21 6 C 1S -0.28201 -0.18676 -0.29078 0.12647 0.04009 22 1PX 0.16702 -0.14975 0.01810 0.26170 -0.01003 23 1PY 0.01294 0.01759 -0.19787 0.01172 -0.01222 24 1PZ -0.07688 0.07985 -0.01344 -0.13104 0.01514 25 7 C 1S 0.35988 0.28074 -0.16837 -0.24304 -0.08921 26 1PX -0.03073 0.10642 -0.06145 -0.20078 0.06932 27 1PY 0.00316 0.01002 -0.17410 -0.06859 -0.05526 28 1PZ 0.00220 -0.04933 0.01189 0.08745 0.04819 29 8 C 1S -0.35973 0.28089 -0.16836 0.24374 -0.08745 30 1PX 0.03081 0.10637 -0.06137 0.20035 0.07058 31 1PY 0.00313 -0.01008 0.17415 -0.06905 0.05472 32 1PZ -0.00225 -0.04933 0.01175 -0.08781 0.04742 33 9 H 1S 0.11674 -0.07305 -0.24979 -0.06684 0.00902 34 10 H 1S 0.13800 0.18811 0.05358 0.19414 -0.03934 35 11 H 1S -0.13794 0.18820 0.05353 -0.19386 -0.04063 36 12 H 1S -0.11675 -0.07302 -0.24977 0.06684 0.00948 37 13 H 1S 0.14836 0.19269 -0.08305 -0.20651 -0.02163 38 14 H 1S -0.14824 0.19276 -0.08302 0.20678 -0.02013 39 15 S 1S 0.00011 0.09480 -0.00696 -0.00172 0.50447 40 1PX -0.00007 -0.08010 -0.00410 0.00024 -0.06771 41 1PY 0.06998 0.00004 -0.00007 -0.09163 -0.00029 42 1PZ -0.00015 -0.07203 0.00408 0.00031 -0.05750 43 1D 0 0.00000 0.00157 -0.00217 0.00002 -0.00670 44 1D+1 0.00002 0.01224 -0.00061 -0.00004 0.00939 45 1D-1 -0.00591 -0.00002 0.00001 0.00686 0.00000 46 1D+2 0.00000 -0.01093 0.00657 0.00003 -0.00919 47 1D-2 -0.00545 0.00001 0.00000 0.00141 0.00002 48 16 O 1S -0.00006 -0.12087 0.02812 0.00164 -0.49636 49 1PX -0.00001 -0.02793 0.00613 0.00085 -0.26849 50 1PY 0.02048 0.00000 -0.00003 -0.04507 0.00009 51 1PZ -0.00003 -0.02671 0.00337 -0.00026 0.09327 52 17 O 1S -0.00013 -0.06140 -0.00524 0.00168 -0.49783 53 1PX -0.00002 -0.01719 -0.00462 -0.00018 0.05770 54 1PY 0.01826 0.00001 -0.00003 -0.03524 -0.00033 55 1PZ -0.00003 -0.02297 -0.00207 0.00095 -0.28198 56 18 H 1S 0.16447 0.13487 -0.18088 -0.15825 -0.06328 57 19 H 1S -0.16439 0.13494 -0.18089 0.15872 -0.06213 11 12 13 14 15 O O O O O Eigenvalues -- -0.64087 -0.61988 -0.60120 -0.55495 -0.55255 1 1 C 1S -0.09118 -0.03615 -0.20628 0.06033 0.03543 2 1PX -0.15952 0.11671 -0.15310 -0.21483 -0.01723 3 1PY -0.08581 -0.24201 -0.08112 -0.06336 -0.00579 4 1PZ 0.04434 -0.09966 0.06023 -0.19820 0.05976 5 2 C 1S -0.09119 -0.03624 0.20622 0.06030 -0.03514 6 1PX -0.15954 0.11663 0.15307 -0.21483 0.01639 7 1PY 0.08587 0.24194 -0.08103 0.06329 -0.00526 8 1PZ 0.04429 -0.09977 -0.06046 -0.19786 -0.06021 9 3 C 1S -0.01671 0.07904 -0.18144 0.00937 -0.01524 10 1PX -0.04761 -0.24746 -0.02748 0.03372 -0.01256 11 1PY 0.28503 -0.10188 0.21386 -0.04462 -0.11445 12 1PZ 0.00972 0.10549 0.01282 -0.17760 -0.01130 13 4 C 1S -0.03381 -0.02867 0.19131 -0.01653 -0.00969 14 1PX 0.29622 0.09780 -0.13505 -0.17963 -0.05649 15 1PY 0.14645 -0.28807 -0.08713 -0.01962 -0.00573 16 1PZ -0.15064 -0.05434 0.06543 -0.03372 0.02089 17 5 C 1S -0.03376 -0.02851 -0.19133 -0.01652 0.00958 18 1PX 0.29621 0.09768 0.13525 -0.17986 0.05568 19 1PY -0.14662 0.28808 -0.08702 0.01960 -0.00540 20 1PZ -0.15038 -0.05468 -0.06536 -0.03373 -0.02081 21 6 C 1S -0.01676 0.07888 0.18147 0.00929 0.01528 22 1PX -0.04765 -0.24757 0.02721 0.03374 0.01272 23 1PY -0.28505 0.10193 0.21383 0.04461 -0.11421 24 1PZ 0.01008 0.10529 -0.01304 -0.17781 0.01091 25 7 C 1S 0.08110 -0.04418 0.01268 -0.00098 -0.04280 26 1PX 0.23810 0.12626 0.26934 0.04887 0.05467 27 1PY 0.09843 -0.28301 0.21968 0.03975 -0.10455 28 1PZ -0.12290 -0.14866 -0.07495 -0.26635 0.07944 29 8 C 1S 0.08115 -0.04419 -0.01268 -0.00114 0.04270 30 1PX 0.23814 0.12650 -0.26921 0.04896 -0.05424 31 1PY -0.09862 0.28276 0.21993 -0.03988 -0.10474 32 1PZ -0.12290 -0.14878 0.07467 -0.26554 -0.08002 33 9 H 1S -0.19059 0.09618 -0.24198 0.03779 0.07551 34 10 H 1S -0.25361 0.00750 0.21495 0.09173 0.03418 35 11 H 1S -0.25356 0.00768 -0.21502 0.09191 -0.03364 36 12 H 1S -0.19064 0.09605 0.24198 0.03790 -0.07532 37 13 H 1S 0.18423 0.16303 0.11144 0.14610 -0.00809 38 14 H 1S 0.18432 0.16306 -0.11135 0.14564 0.00847 39 15 S 1S -0.02244 -0.01769 -0.00001 -0.06095 -0.00005 40 1PX -0.01029 -0.08509 0.00008 0.34074 0.00067 41 1PY 0.00006 -0.00019 0.07809 -0.00097 0.57671 42 1PZ -0.05236 -0.11609 -0.00009 0.06280 -0.00048 43 1D 0 0.00614 0.00691 0.00000 -0.01580 -0.00006 44 1D+1 -0.00178 -0.00397 0.00000 0.03654 0.00002 45 1D-1 0.00000 0.00000 -0.00011 -0.00008 0.03165 46 1D+2 -0.00764 -0.00209 0.00000 0.01324 0.00005 47 1D-2 0.00000 0.00000 0.00735 -0.00003 0.03647 48 16 O 1S -0.00109 0.04714 -0.00003 -0.25083 -0.00029 49 1PX -0.01100 0.00066 0.00002 -0.22714 -0.00001 50 1PY 0.00001 -0.00020 0.06701 -0.00035 0.52590 51 1PZ -0.04999 -0.11845 -0.00005 0.28910 -0.00018 52 17 O 1S 0.07526 0.11333 0.00006 0.08096 0.00022 53 1PX -0.02531 -0.09340 0.00004 0.27963 0.00048 54 1PY 0.00010 -0.00001 0.05237 -0.00074 0.52312 55 1PZ 0.05541 0.07527 0.00004 0.23671 0.00007 56 18 H 1S 0.09783 -0.20749 0.16445 -0.00658 -0.07726 57 19 H 1S 0.09790 -0.20737 -0.16457 -0.00653 0.07728 16 17 18 19 20 O O O O O Eigenvalues -- -0.54159 -0.53718 -0.53272 -0.52193 -0.51226 1 1 C 1S -0.00983 -0.04512 -0.03334 -0.02211 0.05427 2 1PX 0.14094 0.18379 0.21330 -0.08032 0.03450 3 1PY 0.03832 0.01161 0.16588 0.02695 -0.26638 4 1PZ -0.19178 -0.05708 -0.03142 0.10903 0.14932 5 2 C 1S -0.00998 0.04522 -0.03336 0.02237 0.05420 6 1PX 0.14102 -0.18409 0.21291 0.08039 0.03407 7 1PY -0.03848 0.01201 -0.16591 0.02813 0.26636 8 1PZ -0.19186 0.05699 -0.03121 -0.10872 0.14964 9 3 C 1S -0.02031 0.05667 -0.01013 0.06299 -0.04871 10 1PX -0.20076 -0.02376 -0.08507 -0.07449 -0.08879 11 1PY 0.04778 0.44856 0.03125 -0.09143 0.09234 12 1PZ 0.03036 -0.01010 0.08715 -0.00058 0.17900 13 4 C 1S 0.02475 0.03350 0.03445 -0.05294 -0.02385 14 1PX 0.15365 0.24570 0.18186 0.08155 0.02137 15 1PY -0.04257 0.02351 0.07917 0.01428 -0.33736 16 1PZ -0.12613 -0.12681 -0.04876 -0.05486 0.11614 17 5 C 1S 0.02484 -0.03355 0.03441 0.05284 -0.02410 18 1PX 0.15374 -0.24607 0.18150 -0.08160 0.02186 19 1PY 0.04241 0.02389 -0.07919 0.01580 0.33746 20 1PZ -0.12619 0.12660 -0.04840 0.05506 0.11533 21 6 C 1S -0.02034 -0.05667 -0.01020 -0.06317 -0.04842 22 1PX -0.20068 0.02375 -0.08502 0.07394 -0.08935 23 1PY -0.04817 0.44862 -0.03045 -0.09170 -0.09168 24 1PZ 0.03036 0.00929 0.08722 0.00129 0.17914 25 7 C 1S 0.05296 -0.02350 0.01194 -0.03733 0.03094 26 1PX -0.18506 -0.12688 -0.20323 -0.07002 0.06662 27 1PY -0.01373 -0.05495 -0.09468 0.42095 0.23829 28 1PZ -0.05426 0.10497 0.11688 0.28151 0.17009 29 8 C 1S 0.05297 0.02352 0.01196 0.03749 0.03069 30 1PX -0.18511 0.12709 -0.20299 0.07043 0.06640 31 1PY 0.01371 -0.05522 0.09441 0.41972 -0.24005 32 1PZ -0.05413 -0.10516 0.11679 -0.28102 0.17138 33 9 H 1S -0.04884 -0.29409 -0.03164 0.09085 -0.09274 34 10 H 1S -0.09841 -0.16694 -0.13007 -0.09894 0.12623 35 11 H 1S -0.09840 0.16715 -0.12980 0.09948 0.12564 36 12 H 1S -0.04916 0.29413 -0.03119 -0.09114 -0.09231 37 13 H 1S -0.04714 -0.10689 -0.12573 -0.26500 -0.10404 38 14 H 1S -0.04733 0.10706 -0.12570 0.26452 -0.10511 39 15 S 1S -0.07985 -0.00003 -0.00592 -0.00012 -0.03609 40 1PX 0.13680 -0.00001 0.19345 0.00048 0.12168 41 1PY 0.00042 0.11497 0.00000 0.03329 -0.00023 42 1PZ 0.35748 0.00017 -0.17308 0.00003 0.03169 43 1D 0 0.01780 0.00003 -0.05809 -0.00013 -0.03505 44 1D+1 0.07114 0.00002 0.00337 0.00008 0.03542 45 1D-1 -0.00001 0.01123 -0.00002 0.01415 -0.00010 46 1D+2 -0.01186 -0.00002 0.03434 0.00002 0.00834 47 1D-2 0.00009 0.00573 -0.00002 0.00167 -0.00001 48 16 O 1S 0.08203 0.00020 -0.23866 -0.00031 -0.06657 49 1PX 0.32923 0.00045 -0.39105 -0.00030 -0.04165 50 1PY 0.00027 0.10451 0.00061 0.01951 -0.00003 51 1PZ 0.29993 -0.00006 0.13832 0.00053 0.18711 52 17 O 1S -0.23884 -0.00024 0.22791 0.00018 0.03852 53 1PX 0.35535 0.00020 -0.00618 0.00035 0.10507 54 1PY -0.00010 0.12184 0.00052 0.05764 -0.00023 55 1PZ -0.23640 -0.00045 0.42042 0.00053 0.15292 56 18 H 1S -0.00566 -0.03548 -0.06122 0.31197 0.21849 57 19 H 1S -0.00561 0.03560 -0.06096 -0.31097 0.21980 21 22 23 24 25 O O O O O Eigenvalues -- -0.48192 -0.46679 -0.44362 -0.43514 -0.43166 1 1 C 1S -0.02598 0.06077 -0.00377 0.00077 0.00923 2 1PX 0.06114 -0.29140 -0.08214 -0.02091 0.02608 3 1PY -0.00737 0.03721 0.33876 -0.00030 -0.05383 4 1PZ 0.22910 0.04443 0.04618 0.00063 -0.01139 5 2 C 1S -0.02582 -0.06081 -0.00371 -0.00076 0.00921 6 1PX 0.06085 0.29154 -0.08231 0.02094 0.02608 7 1PY 0.00754 0.03714 -0.33869 -0.00023 0.05383 8 1PZ 0.22931 -0.04393 0.04644 -0.00063 -0.01132 9 3 C 1S 0.03689 0.00582 0.01251 -0.00290 -0.00776 10 1PX 0.22191 -0.27649 0.10206 -0.01603 -0.02178 11 1PY -0.09050 -0.03101 0.30170 -0.00352 -0.04241 12 1PZ 0.23214 0.20684 0.03748 0.01219 0.01340 13 4 C 1S -0.00304 -0.03520 -0.01618 -0.00065 0.00416 14 1PX 0.11434 0.30857 0.00334 0.01387 0.01277 15 1PY 0.16606 -0.00008 -0.31139 -0.00094 0.03731 16 1PZ 0.31087 -0.11363 0.12556 -0.00541 -0.00467 17 5 C 1S -0.00308 0.03518 -0.01616 0.00065 0.00416 18 1PX 0.11465 -0.30836 0.00338 -0.01387 0.01278 19 1PY -0.16562 0.00012 0.31158 -0.00099 -0.03731 20 1PZ 0.31093 0.11419 0.12512 0.00539 -0.00468 21 6 C 1S 0.03687 -0.00581 0.01248 0.00290 -0.00777 22 1PX 0.22138 0.27690 0.10198 0.01602 -0.02187 23 1PY 0.09091 -0.03134 -0.30165 -0.00348 0.04244 24 1PZ 0.23227 -0.20613 0.03802 -0.01218 0.01327 25 7 C 1S 0.00541 -0.05501 0.02253 0.00109 -0.00969 26 1PX 0.14501 0.17798 -0.07013 0.01942 -0.01397 27 1PY -0.15554 0.02468 -0.14065 -0.00680 0.03846 28 1PZ -0.03694 -0.21127 -0.09776 -0.02691 0.04438 29 8 C 1S 0.00536 0.05501 0.02256 -0.00111 -0.00971 30 1PX 0.14553 -0.17770 -0.06991 -0.01940 -0.01388 31 1PY 0.15574 0.02494 0.14082 -0.00679 -0.03840 32 1PZ -0.03716 0.21141 -0.09794 0.02699 0.04449 33 9 H 1S 0.09291 0.02485 -0.25314 0.00107 0.03283 34 10 H 1S -0.03887 -0.25910 0.15417 -0.01149 -0.02333 35 11 H 1S -0.03922 0.25915 0.15411 0.01146 -0.02336 36 12 H 1S 0.09298 -0.02489 -0.25316 -0.00103 0.03283 37 13 H 1S 0.13319 0.16220 0.08032 0.02151 -0.03911 38 14 H 1S 0.13353 -0.16210 0.08048 -0.02153 -0.03908 39 15 S 1S -0.04488 0.00000 -0.00816 0.00000 -0.00141 40 1PX 0.10895 0.00001 0.00854 0.00001 0.05767 41 1PY 0.00011 0.00718 0.00001 0.00352 -0.00007 42 1PZ 0.10282 0.00001 -0.00286 -0.00001 -0.05930 43 1D 0 -0.01206 0.00002 0.03737 -0.00016 0.16678 44 1D+1 0.09910 0.00002 -0.00899 0.00020 0.02139 45 1D-1 -0.00007 -0.00736 0.00007 0.15293 0.00010 46 1D+2 -0.01611 0.00000 -0.01237 -0.00029 -0.09580 47 1D-2 0.00009 0.01769 0.00001 -0.13475 0.00016 48 16 O 1S -0.00367 0.00002 0.00152 0.00000 -0.00019 49 1PX 0.17226 0.00015 -0.02571 -0.00046 -0.12491 50 1PY 0.00017 0.07665 -0.00007 -0.68968 -0.00026 51 1PZ 0.24060 -0.00004 -0.12166 0.00039 -0.67310 52 17 O 1S -0.01530 -0.00001 -0.00788 0.00000 -0.00273 53 1PX 0.28571 0.00009 0.09017 0.00052 0.67390 54 1PY 0.00006 -0.01627 0.00005 0.69065 -0.00047 55 1PZ 0.10529 0.00002 -0.03720 -0.00042 0.03314 56 18 H 1S -0.10395 -0.03440 -0.13347 -0.00765 0.03322 57 19 H 1S -0.10415 0.03435 -0.13361 0.00767 0.03321 26 27 28 29 30 O O O O V Eigenvalues -- -0.41522 -0.39890 -0.32950 -0.32937 -0.05485 1 1 C 1S 0.03434 0.00263 0.00212 -0.00253 -0.01022 2 1PX -0.05843 0.07354 -0.08912 -0.12179 -0.09489 3 1PY -0.06606 -0.02955 -0.00886 0.03793 0.04220 4 1PZ -0.25356 0.30551 -0.14077 -0.29882 -0.21162 5 2 C 1S 0.03433 -0.00263 -0.00206 0.00263 -0.01029 6 1PX -0.05860 -0.07383 -0.13820 -0.06040 -0.09470 7 1PY 0.06589 -0.02971 -0.03535 0.01693 -0.04240 8 1PZ -0.25356 -0.30575 -0.32182 -0.07211 -0.21100 9 3 C 1S -0.01967 -0.02337 -0.01199 0.00875 0.01627 10 1PX 0.04176 -0.25347 0.08406 -0.10587 -0.09941 11 1PY -0.04507 -0.01588 0.00443 0.00239 0.01043 12 1PZ 0.20294 -0.35511 0.21822 -0.26515 -0.25820 13 4 C 1S 0.00798 0.00255 0.00356 -0.00240 -0.00081 14 1PX 0.18948 -0.06956 0.15943 -0.05338 0.11315 15 1PY 0.03160 -0.00616 -0.00468 0.00031 -0.00001 16 1PZ 0.33509 -0.24868 0.30232 -0.08638 0.23649 17 5 C 1S 0.00802 -0.00257 -0.00156 0.00402 -0.00080 18 1PX 0.18939 0.06968 -0.01753 0.16705 0.11323 19 1PY -0.03111 -0.00585 0.00068 0.00510 0.00035 20 1PZ 0.33517 0.24916 -0.01875 0.31367 0.23684 21 6 C 1S -0.01975 0.02341 0.00589 -0.01364 0.01625 22 1PX 0.04162 0.25351 -0.08518 0.10473 -0.09933 23 1PY 0.04538 -0.01537 -0.00355 -0.00345 -0.01075 24 1PZ 0.20290 0.35540 -0.21171 0.27025 -0.25817 25 7 C 1S -0.02218 0.02710 0.00450 -0.05616 0.05744 26 1PX -0.15808 0.22099 0.12357 -0.22022 0.24849 27 1PY 0.14376 -0.15079 -0.06449 0.16057 -0.15646 28 1PZ -0.20682 0.20757 0.23609 -0.27134 0.37185 29 8 C 1S -0.02213 -0.02708 -0.05370 0.01654 0.05731 30 1PX -0.15794 -0.22106 -0.18805 0.16865 0.24846 31 1PY -0.14369 -0.15086 -0.14264 0.09793 0.15647 32 1PZ -0.20672 -0.20770 -0.21354 0.28957 0.37180 33 9 H 1S 0.03223 -0.00228 -0.00869 0.00158 -0.00801 34 10 H 1S -0.02713 -0.03479 -0.00562 0.00793 0.00462 35 11 H 1S -0.02711 0.03478 0.00653 -0.00723 0.00463 36 12 H 1S 0.03221 0.00234 -0.00035 -0.00885 -0.00801 37 13 H 1S -0.01922 0.05163 -0.06403 -0.03994 -0.02822 38 14 H 1S -0.01922 -0.05168 -0.05279 -0.05369 -0.02805 39 15 S 1S -0.12995 0.00016 0.35137 0.28199 -0.23694 40 1PX 0.05605 -0.00009 -0.16744 -0.13433 -0.02708 41 1PY -0.00001 0.01002 0.05867 -0.07329 0.00047 42 1PZ 0.06021 -0.00011 -0.15211 -0.12191 -0.03545 43 1D 0 0.04762 0.00001 -0.07420 -0.05958 0.05450 44 1D+1 -0.16538 0.00017 0.17375 0.13931 -0.06240 45 1D-1 0.00022 -0.03085 -0.02618 0.03214 0.00007 46 1D+2 0.05540 -0.00006 -0.09382 -0.07529 0.06333 47 1D-2 -0.00015 -0.03308 -0.02917 0.03688 -0.00022 48 16 O 1S -0.02187 0.00002 0.00721 0.00573 0.03315 49 1PX -0.27475 0.00012 0.31387 0.25192 -0.12610 50 1PY 0.00012 -0.13781 -0.10250 0.12743 -0.00010 51 1PZ -0.14441 0.00013 -0.00842 -0.00705 0.12539 52 17 O 1S -0.02698 0.00003 0.00829 0.00661 0.03773 53 1PX -0.22254 0.00019 0.02239 0.01784 0.09733 54 1PY 0.00005 -0.13888 -0.09926 0.12418 -0.00047 55 1PZ -0.26966 0.00037 0.30357 0.24330 -0.16575 56 18 H 1S 0.05553 -0.05126 0.00795 0.03706 -0.00625 57 19 H 1S 0.05547 0.05125 0.03785 -0.00025 -0.00626 31 32 33 34 35 V V V V V Eigenvalues -- -0.01559 0.01625 0.02778 0.04674 0.08205 1 1 C 1S 0.01393 -0.00151 -0.03688 0.02096 -0.04603 2 1PX -0.13826 -0.11340 0.12076 -0.01081 0.14587 3 1PY 0.00972 0.02550 0.01117 0.01827 0.00917 4 1PZ -0.29245 -0.27453 0.29200 -0.09783 0.36839 5 2 C 1S -0.01383 -0.00154 0.03695 0.02081 0.04601 6 1PX 0.13844 -0.11343 -0.12108 -0.01079 -0.14623 7 1PY 0.00994 -0.02570 0.01090 -0.01842 0.00887 8 1PZ 0.29244 -0.27425 -0.29265 -0.09744 -0.36834 9 3 C 1S 0.00578 0.01214 0.00131 0.00653 -0.00220 10 1PX 0.01795 0.23082 -0.07646 0.04296 0.16704 11 1PY 0.00427 0.01335 -0.00113 0.00369 0.00322 12 1PZ 0.01774 0.42830 -0.15854 0.06147 0.33696 13 4 C 1S 0.00048 0.00112 -0.00231 0.00273 0.00482 14 1PX -0.09284 -0.12896 0.17125 -0.01258 -0.16551 15 1PY 0.00186 -0.00400 -0.00065 -0.00230 0.00049 16 1PZ -0.18873 -0.27256 0.35464 -0.03514 -0.34872 17 5 C 1S -0.00046 0.00111 0.00230 0.00272 -0.00484 18 1PX 0.09251 -0.12877 -0.17132 -0.01205 0.16533 19 1PY 0.00214 0.00362 -0.00115 0.00226 0.00095 20 1PZ 0.18812 -0.27239 -0.35506 -0.03408 0.34879 21 6 C 1S -0.00579 0.01217 -0.00133 0.00655 0.00213 22 1PX -0.01756 0.23070 0.07676 0.04264 -0.16716 23 1PY 0.00424 -0.01280 -0.00091 -0.00361 0.00282 24 1PZ -0.01691 0.42833 0.15921 0.06083 -0.33688 25 7 C 1S -0.01966 0.01427 -0.04161 0.03938 -0.01330 26 1PX 0.01008 0.11354 -0.17536 0.13042 -0.12947 27 1PY 0.00013 -0.06190 0.09783 -0.07681 0.06369 28 1PZ 0.02687 0.15837 -0.23341 0.16163 -0.14312 29 8 C 1S 0.01957 0.01416 0.04166 0.03916 0.01332 30 1PX -0.01033 0.11336 0.17584 0.12987 0.12932 31 1PY -0.00003 0.06181 0.09818 0.07650 0.06375 32 1PZ -0.02732 0.15818 0.23415 0.16093 0.14325 33 9 H 1S -0.00003 -0.00498 0.00345 -0.00286 0.00649 34 10 H 1S 0.00126 0.00440 0.00145 0.00206 -0.00120 35 11 H 1S -0.00128 0.00439 -0.00141 0.00207 0.00110 36 12 H 1S -0.00001 -0.00500 -0.00342 -0.00285 -0.00644 37 13 H 1S -0.05320 -0.03368 0.02461 0.01910 0.04239 38 14 H 1S 0.05317 -0.03362 -0.02454 0.01907 -0.04230 39 15 S 1S 0.00011 -0.10418 0.00019 0.11253 0.00001 40 1PX 0.00053 -0.10448 0.00095 0.55379 -0.00004 41 1PY 0.66978 -0.00060 0.40238 -0.00069 0.09886 42 1PZ -0.00033 -0.12905 0.00018 0.46786 -0.00038 43 1D 0 0.00003 0.04580 -0.00006 -0.08763 0.00008 44 1D+1 0.00002 -0.02790 0.00006 0.06160 -0.00002 45 1D-1 -0.05781 0.00012 -0.01026 -0.00024 0.00809 46 1D+2 -0.00009 0.04054 -0.00024 -0.15222 0.00000 47 1D-2 -0.05857 -0.00006 -0.01472 0.00023 0.00334 48 16 O 1S -0.00003 0.02732 -0.00016 -0.10844 -0.00001 49 1PX -0.00016 -0.05009 0.00011 0.11580 0.00004 50 1PY -0.34261 0.00039 -0.18035 -0.00004 -0.03692 51 1PZ 0.00010 0.11556 -0.00029 -0.34718 0.00015 52 17 O 1S -0.00003 0.04127 -0.00009 -0.09874 0.00007 53 1PX -0.00034 0.09633 -0.00055 -0.34135 0.00007 54 1PY -0.34597 0.00014 -0.18341 0.00057 -0.03900 55 1PZ 0.00030 -0.09847 0.00025 0.13604 -0.00008 56 18 H 1S 0.00102 0.00795 -0.02053 -0.01283 -0.02489 57 19 H 1S -0.00108 0.00793 0.02046 -0.01290 0.02486 36 37 38 39 40 V V V V V Eigenvalues -- 0.10204 0.13077 0.13406 0.14856 0.15965 1 1 C 1S -0.01916 -0.08197 -0.11412 0.39558 -0.19893 2 1PX -0.00501 -0.07237 0.38805 -0.14493 0.19358 3 1PY -0.00452 0.52252 -0.09222 -0.25569 -0.12901 4 1PZ -0.02925 0.03226 -0.15483 0.09904 -0.09959 5 2 C 1S -0.01905 0.08164 -0.11484 -0.39542 0.19897 6 1PX -0.00503 0.07363 0.38770 0.14463 -0.19341 7 1PY 0.00449 0.52273 0.09034 -0.25593 -0.12891 8 1PZ -0.02948 -0.03317 -0.15523 -0.09874 0.09970 9 3 C 1S 0.01176 0.08351 0.15390 0.12637 -0.13913 10 1PX 0.02291 0.08276 0.34113 0.16242 -0.31647 11 1PY 0.00963 0.18521 0.13184 0.12806 -0.00479 12 1PZ 0.00399 -0.05121 -0.18530 -0.07700 0.15710 13 4 C 1S -0.00198 0.05732 0.01023 0.17808 0.15412 14 1PX -0.00163 -0.02029 0.12742 0.03414 -0.11126 15 1PY -0.00009 0.25593 -0.02824 0.35104 0.41072 16 1PZ -0.00728 0.01723 -0.05450 -0.01813 0.05210 17 5 C 1S -0.00198 -0.05728 0.01038 -0.17807 -0.15406 18 1PX -0.00159 0.02065 0.12743 -0.03427 0.11139 19 1PY 0.00007 0.25599 0.02748 0.35105 0.41069 20 1PZ -0.00719 -0.01772 -0.05428 0.01768 -0.05269 21 6 C 1S 0.01177 -0.08305 0.15398 -0.12648 0.13911 22 1PX 0.02286 -0.08178 0.34111 -0.16268 0.31664 23 1PY -0.00962 0.18489 -0.13253 0.12827 -0.00497 24 1PZ 0.00391 0.05037 -0.18528 0.07698 -0.15711 25 7 C 1S 0.01706 -0.03410 -0.08911 -0.07892 0.04555 26 1PX 0.03072 0.09068 0.15589 0.01996 -0.00837 27 1PY -0.01357 0.10459 0.05622 -0.00235 -0.05249 28 1PZ -0.00670 0.05404 -0.11323 -0.03087 -0.04324 29 8 C 1S 0.01707 0.03389 -0.08903 0.07889 -0.04566 30 1PX 0.03093 -0.09009 0.15605 -0.02003 0.00843 31 1PY 0.01364 0.10446 -0.05647 -0.00235 -0.05257 32 1PZ -0.00653 -0.05441 -0.11286 0.03098 0.04316 33 9 H 1S 0.00009 0.18489 -0.00240 0.03173 0.14754 34 10 H 1S 0.00613 0.07849 0.15384 0.07866 -0.05763 35 11 H 1S 0.00613 -0.07805 0.15400 -0.07881 0.05771 36 12 H 1S 0.00008 -0.18491 -0.00179 -0.03174 -0.14756 37 13 H 1S -0.00236 0.07973 -0.13073 0.03392 -0.10495 38 14 H 1S -0.00246 -0.08022 -0.13056 -0.03375 0.10494 39 15 S 1S -0.00216 -0.00001 0.00288 0.00001 0.00000 40 1PX -0.49645 0.00003 0.01439 -0.00004 0.00000 41 1PY 0.00074 -0.01027 0.00003 0.00649 0.00182 42 1PZ 0.57211 -0.00003 -0.03019 0.00000 0.00000 43 1D 0 -0.29057 0.00002 0.01227 -0.00001 0.00000 44 1D+1 -0.03686 0.00000 0.00268 -0.00001 0.00001 45 1D-1 -0.00018 -0.00269 0.00002 0.00308 -0.00046 46 1D+2 0.16402 -0.00001 -0.00192 0.00001 0.00001 47 1D-2 -0.00024 0.00136 0.00003 0.00240 -0.00191 48 16 O 1S 0.17990 -0.00001 -0.00640 0.00001 0.00000 49 1PX -0.34481 0.00002 0.01373 -0.00001 0.00000 50 1PY 0.00019 0.00150 -0.00003 -0.00288 0.00097 51 1PZ -0.03847 0.00000 0.00096 0.00001 0.00000 52 17 O 1S -0.18065 0.00001 0.00799 -0.00001 0.00000 53 1PX 0.07635 0.00000 0.00047 0.00001 0.00000 54 1PY 0.00015 0.00356 -0.00003 -0.00154 -0.00078 55 1PZ 0.33919 -0.00003 -0.01153 0.00002 0.00000 56 18 H 1S -0.00495 -0.15404 0.04822 0.10116 0.04122 57 19 H 1S -0.00489 0.15420 0.04772 -0.10121 -0.04122 41 42 43 44 45 V V V V V Eigenvalues -- 0.16993 0.17579 0.18357 0.19662 0.19752 1 1 C 1S 0.31643 -0.27421 -0.10369 -0.07076 -0.07975 2 1PX 0.11757 -0.34555 -0.15899 0.10550 -0.15560 3 1PY 0.21926 -0.05358 -0.08082 -0.06902 -0.08368 4 1PZ -0.02597 0.09469 0.05125 -0.07887 0.04247 5 2 C 1S 0.31491 0.27553 -0.10443 -0.07030 0.08042 6 1PX 0.11549 0.34592 -0.15970 0.10644 0.15490 7 1PY -0.21888 -0.05455 0.08097 0.06771 -0.08432 8 1PZ -0.02537 -0.09489 0.05152 -0.07887 -0.04188 9 3 C 1S -0.17000 -0.11322 -0.26910 0.11927 0.24081 10 1PX 0.00595 0.12188 0.17238 -0.02386 -0.22633 11 1PY -0.22443 -0.03054 -0.12065 0.19802 0.13257 12 1PZ -0.00391 -0.07752 -0.07852 0.01298 0.10416 13 4 C 1S 0.15686 0.20346 0.04184 -0.12131 -0.39709 14 1PX 0.12739 0.12002 0.35348 -0.08653 -0.09479 15 1PY -0.09365 0.02600 -0.03849 0.07339 0.09648 16 1PZ -0.06080 -0.04796 -0.17193 0.04051 0.04402 17 5 C 1S 0.15788 -0.20238 0.04267 -0.11825 0.39839 18 1PX 0.12796 -0.11838 0.35397 -0.08542 0.09522 19 1PY 0.09319 0.02675 0.03829 -0.07242 0.09719 20 1PZ -0.06108 0.04711 -0.17201 0.04004 -0.04435 21 6 C 1S -0.17050 0.11177 -0.26963 0.11726 -0.24139 22 1PX 0.00642 -0.12113 0.17288 -0.02170 0.22667 23 1PY 0.22450 -0.02885 0.12074 -0.19714 0.13445 24 1PZ -0.00458 0.07717 -0.07891 0.01228 -0.10443 25 7 C 1S -0.20065 0.20436 0.03988 -0.06921 0.00454 26 1PX 0.22249 -0.31258 -0.19087 -0.15941 -0.17147 27 1PY 0.26169 -0.18453 -0.05456 0.28396 -0.06752 28 1PZ 0.00695 0.11745 0.11051 0.24127 0.09835 29 8 C 1S -0.19955 -0.20541 0.04049 -0.06907 -0.00428 30 1PX 0.22054 0.31314 -0.19155 -0.15774 0.17286 31 1PY -0.26068 -0.18613 0.05520 -0.28301 -0.06526 32 1PZ 0.00769 -0.11694 0.11058 0.23952 -0.10027 33 9 H 1S -0.09722 0.06928 0.09142 0.09893 -0.05922 34 10 H 1S -0.04699 -0.04587 0.30196 0.04288 0.26596 35 11 H 1S -0.04716 0.04635 0.30164 0.04111 -0.26686 36 12 H 1S -0.09683 -0.06975 0.09167 0.09967 0.05773 37 13 H 1S 0.12292 0.07009 0.14354 0.37885 0.15361 38 14 H 1S 0.12336 -0.06888 0.14344 0.37609 -0.15658 39 15 S 1S 0.00783 0.00001 -0.00387 0.00289 -0.00001 40 1PX -0.04015 -0.00003 0.00358 -0.01737 0.00009 41 1PY 0.00003 -0.01345 0.00002 0.00001 -0.00171 42 1PZ -0.01009 -0.00003 0.00861 -0.00378 0.00000 43 1D 0 -0.00641 0.00001 -0.00068 -0.00454 0.00003 44 1D+1 -0.01543 -0.00001 0.00239 -0.01282 0.00006 45 1D-1 0.00000 -0.00384 0.00001 0.00003 -0.00022 46 1D+2 0.00087 0.00000 0.00185 0.00237 -0.00001 47 1D-2 0.00001 -0.00899 0.00001 -0.00001 -0.00265 48 16 O 1S 0.00597 0.00000 -0.00008 0.00071 -0.00001 49 1PX -0.00074 0.00003 -0.00132 0.00510 -0.00001 50 1PY 0.00000 0.00695 -0.00001 0.00000 -0.00008 51 1PZ 0.01419 0.00002 0.00003 0.01052 -0.00005 52 17 O 1S -0.00148 0.00000 -0.00145 -0.00100 0.00001 53 1PX 0.01285 0.00002 -0.00124 0.00737 -0.00003 54 1PY 0.00000 0.00443 -0.00001 -0.00001 -0.00034 55 1PZ 0.00985 0.00000 0.00032 0.00510 -0.00003 56 18 H 1S -0.14056 0.02135 0.00196 -0.26119 0.04087 57 19 H 1S -0.14038 -0.02225 0.00205 -0.26020 -0.03848 46 47 48 49 50 V V V V V Eigenvalues -- 0.20191 0.20424 0.20817 0.21388 0.21510 1 1 C 1S -0.03494 0.12514 0.04640 0.01210 0.10101 2 1PX -0.05214 0.00707 0.06695 -0.03425 0.02933 3 1PY 0.14220 0.12557 0.08069 0.08571 0.08257 4 1PZ 0.07353 0.01468 -0.02630 0.01998 -0.00298 5 2 C 1S 0.03507 0.12530 0.04646 -0.01178 0.10047 6 1PX 0.05265 0.00740 0.06662 0.03415 0.02833 7 1PY 0.14198 -0.12621 -0.08038 0.08554 -0.08431 8 1PZ -0.07392 0.01483 -0.02605 -0.01998 -0.00231 9 3 C 1S -0.01548 -0.21939 -0.09678 0.10889 0.17184 10 1PX 0.03837 -0.13527 -0.00454 -0.01424 -0.20303 11 1PY 0.09136 0.28295 0.14845 0.11776 -0.09873 12 1PZ -0.01044 0.06266 -0.00177 0.00698 0.09852 13 4 C 1S -0.10982 -0.13549 0.04527 0.07775 -0.30832 14 1PX 0.08384 0.04247 -0.04727 -0.32592 0.08569 15 1PY -0.03280 0.06851 -0.04923 -0.10330 0.24660 16 1PZ -0.04399 -0.02114 0.02412 0.15795 -0.04325 17 5 C 1S 0.10888 -0.13530 0.04476 -0.07904 -0.30703 18 1PX -0.08397 0.04266 -0.04666 0.32642 0.08356 19 1PY -0.03327 -0.06818 0.04894 -0.10455 -0.24814 20 1PZ 0.04406 -0.02111 0.02374 -0.15796 -0.04181 21 6 C 1S 0.01523 -0.21980 -0.09666 -0.10819 0.17536 22 1PX -0.03890 -0.13493 -0.00458 0.01345 -0.20312 23 1PY 0.08973 -0.28309 -0.14838 0.11832 0.10149 24 1PZ 0.01054 0.06287 -0.00156 -0.00674 0.09839 25 7 C 1S 0.01070 0.07106 -0.37493 -0.21549 -0.13675 26 1PX 0.12395 0.16880 -0.05413 -0.06323 0.04458 27 1PY -0.32302 0.05457 -0.18523 -0.15544 -0.04413 28 1PZ -0.23171 -0.10017 0.03673 0.03098 -0.02146 29 8 C 1S -0.01117 0.07054 -0.37354 0.21636 -0.13632 30 1PX -0.12437 0.16947 -0.05369 0.06375 0.04501 31 1PY -0.32398 -0.05377 0.18488 -0.15603 0.04525 32 1PZ 0.23249 -0.10086 0.03603 -0.03113 -0.02227 33 9 H 1S 0.09930 0.42344 0.18712 0.03804 -0.20701 34 10 H 1S 0.14530 0.15616 -0.09365 -0.36861 0.37314 35 11 H 1S -0.14452 0.15601 -0.09261 0.37028 0.37109 36 12 H 1S -0.09759 0.42396 0.18691 -0.03897 -0.21161 37 13 H 1S -0.34897 -0.17741 0.23370 0.16670 0.03755 38 14 H 1S 0.35024 -0.17827 0.23217 -0.16752 0.03618 39 15 S 1S 0.00000 0.00304 -0.00416 0.00001 0.00091 40 1PX -0.00005 -0.00198 -0.00991 0.00000 -0.00625 41 1PY -0.00315 -0.00003 0.00007 0.00606 0.00003 42 1PZ 0.00004 -0.00790 0.01473 -0.00004 0.00280 43 1D 0 0.00000 -0.00013 0.00085 0.00000 -0.00030 44 1D+1 0.00000 -0.00437 0.00581 -0.00002 -0.00056 45 1D-1 -0.00974 -0.00001 0.00005 -0.00028 0.00004 46 1D+2 0.00003 -0.00745 0.01509 -0.00002 0.00345 47 1D-2 -0.00668 -0.00001 0.00004 0.00180 0.00003 48 16 O 1S 0.00001 0.00052 0.00182 0.00000 0.00089 49 1PX 0.00000 -0.00111 0.00051 0.00000 0.00059 50 1PY 0.00392 0.00001 -0.00003 -0.00520 -0.00002 51 1PZ 0.00002 -0.00054 0.00395 0.00000 0.00161 52 17 O 1S -0.00001 0.00161 -0.00452 0.00001 -0.00142 53 1PX 0.00001 0.00106 0.00113 0.00001 0.00074 54 1PY 0.00247 0.00001 -0.00002 -0.00335 -0.00001 55 1PZ 0.00002 -0.00203 0.00945 -0.00001 0.00413 56 18 H 1S 0.33314 -0.10152 0.41384 0.27317 0.13863 57 19 H 1S -0.33403 -0.10025 0.41271 -0.27422 0.13931 51 52 53 54 55 V V V V V Eigenvalues -- 0.21532 0.22059 0.28953 0.29294 0.30123 1 1 C 1S 0.06891 -0.05603 0.00445 -0.00258 0.00107 2 1PX 0.06061 0.17468 0.00186 -0.00494 -0.00485 3 1PY -0.14534 0.09892 0.00303 0.00071 0.00201 4 1PZ -0.03918 -0.08890 0.00173 -0.00152 -0.00399 5 2 C 1S -0.06994 0.05585 0.00444 0.00259 0.00106 6 1PX -0.06102 -0.17485 0.00183 0.00491 -0.00484 7 1PY -0.14443 0.09924 -0.00303 0.00070 -0.00201 8 1PZ 0.03941 0.08893 0.00172 0.00151 -0.00396 9 3 C 1S -0.28073 -0.11727 -0.00123 0.00084 -0.00123 10 1PX -0.00068 0.02604 -0.00206 -0.00037 -0.00068 11 1PY 0.31671 -0.19622 -0.00045 0.00023 -0.00060 12 1PZ -0.00298 -0.00938 0.00120 0.00021 0.00130 13 4 C 1S -0.10611 0.04551 -0.00048 -0.00030 -0.00005 14 1PX 0.06742 0.23720 -0.00002 -0.00046 0.00021 15 1PY -0.18654 0.07863 0.00046 0.00025 0.00007 16 1PZ -0.03258 -0.11564 -0.00047 0.00012 -0.00015 17 5 C 1S 0.10933 -0.04516 -0.00048 0.00030 -0.00005 18 1PX -0.06826 -0.23726 -0.00003 0.00046 0.00021 19 1PY -0.18390 0.07905 -0.00046 0.00025 -0.00007 20 1PZ 0.03324 0.11550 -0.00047 -0.00012 -0.00015 21 6 C 1S 0.27882 0.11706 -0.00123 -0.00085 -0.00123 22 1PX 0.00279 -0.02580 -0.00206 0.00037 -0.00068 23 1PY 0.31567 -0.19621 0.00045 0.00024 0.00060 24 1PZ 0.00154 0.00951 0.00120 -0.00020 0.00130 25 7 C 1S -0.06098 -0.32381 -0.00656 0.01682 0.00766 26 1PX -0.03688 -0.06559 -0.00595 0.02067 0.00855 27 1PY 0.06355 -0.07696 0.01970 -0.02105 0.00398 28 1PZ 0.05574 0.08736 -0.00886 0.02270 0.00773 29 8 C 1S 0.06273 0.32487 -0.00648 -0.01675 0.00766 30 1PX 0.03661 0.06583 -0.00589 -0.02061 0.00853 31 1PY 0.06303 -0.07742 -0.01962 -0.02107 -0.00394 32 1PZ -0.05566 -0.08736 -0.00879 -0.02265 0.00773 33 9 H 1S 0.45958 -0.07098 0.00022 -0.00060 0.00030 34 10 H 1S 0.05057 0.18893 0.00038 -0.00002 0.00013 35 11 H 1S -0.05443 -0.18929 0.00038 0.00002 0.00013 36 12 H 1S -0.45731 0.07117 0.00022 0.00061 0.00030 37 13 H 1S 0.11710 0.29348 0.00335 -0.00366 -0.00460 38 14 H 1S -0.11785 -0.29420 0.00330 0.00363 -0.00461 39 15 S 1S 0.00000 0.00001 -0.09609 -0.00009 0.10052 40 1PX 0.00004 0.00000 -0.00785 0.00001 0.06094 41 1PY 0.00442 0.01174 0.00000 0.03911 0.00000 42 1PZ -0.00004 -0.00006 -0.00185 -0.00003 0.05299 43 1D 0 0.00000 0.00000 -0.02949 -0.00094 0.47304 44 1D+1 -0.00001 -0.00003 0.93837 0.00039 -0.02382 45 1D-1 0.00486 0.00437 -0.00076 0.68752 0.00143 46 1D+2 -0.00003 -0.00002 0.13125 0.00022 0.83171 47 1D-2 0.00383 0.00708 0.00005 0.71482 -0.00091 48 16 O 1S -0.00001 0.00000 0.05796 0.00005 -0.06534 49 1PX 0.00000 0.00000 -0.20236 -0.00020 0.15792 50 1PY -0.00286 -0.00923 0.00015 -0.06881 -0.00016 51 1PZ -0.00001 0.00001 -0.04771 0.00006 -0.06922 52 17 O 1S 0.00001 0.00001 0.05375 0.00005 -0.06400 53 1PX 0.00000 0.00001 -0.07973 -0.00007 -0.04716 54 1PY -0.00206 -0.00641 -0.00005 -0.08158 0.00009 55 1PZ -0.00003 -0.00001 -0.18695 -0.00009 0.16238 56 18 H 1S -0.00623 0.25886 -0.00702 0.00063 -0.00536 57 19 H 1S 0.00455 -0.25993 -0.00702 -0.00068 -0.00535 56 57 V V Eigenvalues -- 0.30211 0.33742 1 1 C 1S 0.00029 -0.00060 2 1PX -0.00108 0.00254 3 1PY 0.00240 -0.00130 4 1PZ -0.00321 0.00101 5 2 C 1S -0.00028 -0.00060 6 1PX 0.00109 0.00253 7 1PY 0.00241 0.00130 8 1PZ 0.00321 0.00101 9 3 C 1S 0.00024 0.00073 10 1PX -0.00003 0.00015 11 1PY 0.00005 0.00024 12 1PZ -0.00088 -0.00069 13 4 C 1S -0.00006 -0.00009 14 1PX -0.00013 -0.00027 15 1PY -0.00009 0.00003 16 1PZ -0.00011 -0.00007 17 5 C 1S 0.00006 -0.00009 18 1PX 0.00013 -0.00027 19 1PY -0.00009 -0.00003 20 1PZ 0.00011 -0.00007 21 6 C 1S -0.00024 0.00073 22 1PX 0.00003 0.00015 23 1PY 0.00005 -0.00025 24 1PZ 0.00088 -0.00069 25 7 C 1S -0.00146 0.00004 26 1PX 0.00466 -0.00154 27 1PY -0.00064 0.00145 28 1PZ -0.00252 0.00088 29 8 C 1S 0.00144 0.00004 30 1PX -0.00466 -0.00153 31 1PY -0.00064 -0.00146 32 1PZ 0.00248 0.00087 33 9 H 1S -0.00006 -0.00025 34 10 H 1S 0.00000 -0.00005 35 11 H 1S 0.00000 -0.00005 36 12 H 1S 0.00006 -0.00026 37 13 H 1S 0.00210 -0.00007 38 14 H 1S -0.00211 -0.00007 39 15 S 1S 0.00000 0.00307 40 1PX -0.00001 -0.14522 41 1PY -0.00017 0.00020 42 1PZ 0.00000 0.16718 43 1D 0 -0.00079 0.79011 44 1D+1 0.00079 0.08641 45 1D-1 0.70434 0.00048 46 1D+2 -0.00149 -0.44851 47 1D-2 -0.67964 0.00067 48 16 O 1S 0.00000 0.09604 49 1PX 0.00010 -0.15989 50 1PY 0.14691 0.00019 51 1PZ -0.00007 0.14828 52 17 O 1S 0.00000 -0.10004 53 1PX -0.00009 -0.12656 54 1PY -0.14246 0.00021 55 1PZ 0.00010 0.18764 56 18 H 1S 0.00083 -0.00068 57 19 H 1S -0.00083 -0.00068 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.08975 2 1PX -0.01975 0.94268 3 1PY -0.00770 -0.00491 0.95306 4 1PZ -0.01254 -0.00564 -0.00075 0.96340 5 2 C 1S 0.28037 -0.01795 -0.47536 -0.03260 1.08972 6 1PX -0.01788 0.14525 0.01541 0.12173 -0.01976 7 1PY 0.47537 -0.01545 -0.64834 -0.03370 0.00768 8 1PZ -0.03303 0.12165 0.03451 0.37739 -0.01251 9 3 C 1S -0.01023 0.00392 0.01297 0.00529 0.27606 10 1PX -0.01529 0.00686 0.02295 0.00861 0.37499 11 1PY -0.01951 -0.00840 0.02446 0.01354 0.24082 12 1PZ 0.01032 -0.00368 -0.01378 -0.00095 -0.20278 13 4 C 1S -0.02514 0.01556 0.00495 -0.00908 -0.00201 14 1PX -0.00453 -0.02545 0.00577 -0.05901 -0.01730 15 1PY -0.01513 0.01936 -0.01574 -0.01181 0.00029 16 1PZ 0.01567 -0.05269 -0.01249 -0.11656 0.00981 17 5 C 1S -0.00201 0.00047 -0.00201 -0.00401 -0.02514 18 1PX -0.01730 0.01559 -0.01983 -0.00600 -0.00453 19 1PY -0.00027 0.00730 0.00566 -0.00395 0.01515 20 1PZ 0.00981 0.00241 0.00879 0.01454 0.01567 21 6 C 1S 0.27606 -0.36087 0.21729 0.20092 -0.01022 22 1PX 0.37503 -0.32148 0.27378 0.35476 -0.01528 23 1PY -0.24108 0.27895 -0.07554 -0.15600 0.01952 24 1PZ -0.20241 0.32380 -0.14061 0.17946 0.01029 25 7 C 1S 0.31220 0.42883 0.23830 -0.07957 -0.01354 26 1PX -0.43257 -0.25010 -0.35897 0.47746 0.00957 27 1PY -0.24941 -0.38267 -0.03785 -0.08139 0.02611 28 1PZ 0.10425 0.35211 0.01703 0.54612 0.00333 29 8 C 1S -0.01354 0.00170 0.01526 0.01057 0.31229 30 1PX 0.00955 0.00645 -0.02864 0.00539 -0.43243 31 1PY -0.02612 0.01953 0.02545 0.01093 0.24965 32 1PZ 0.00335 0.00390 -0.00789 -0.00250 0.10425 33 9 H 1S 0.04039 -0.00110 -0.05943 -0.00652 -0.01545 34 10 H 1S 0.00624 -0.00530 -0.00059 0.00452 0.05083 35 11 H 1S 0.05083 -0.05559 0.03312 0.03252 0.00624 36 12 H 1S -0.01544 0.02231 -0.00121 -0.01323 0.04038 37 13 H 1S -0.00777 -0.02189 -0.01198 -0.02801 -0.01352 38 14 H 1S -0.01354 0.01203 0.01503 0.03082 -0.00779 39 15 S 1S -0.01455 -0.07034 0.01800 -0.13267 -0.01456 40 1PX -0.01361 -0.01576 0.00384 0.00986 -0.01359 41 1PY 0.00697 0.04479 -0.01226 0.08893 -0.00701 42 1PZ 0.00206 0.00682 -0.00321 0.02888 0.00207 43 1D 0 0.00010 0.00924 -0.00177 0.01918 0.00011 44 1D+1 -0.00382 -0.01702 0.00487 -0.03726 -0.00383 45 1D-1 -0.00130 -0.01275 0.00402 -0.02429 0.00134 46 1D+2 0.01007 0.02871 -0.00690 0.03670 0.01006 47 1D-2 -0.00313 -0.01703 0.00287 -0.02695 0.00311 48 16 O 1S 0.00628 0.01372 -0.00271 0.01604 0.00627 49 1PX -0.01532 -0.04528 0.00945 -0.07108 -0.01531 50 1PY -0.00113 -0.03327 0.00946 -0.06985 0.00120 51 1PZ 0.00891 0.03402 -0.00854 0.04869 0.00890 52 17 O 1S 0.00028 0.00682 -0.00134 0.01032 0.00028 53 1PX 0.01239 0.02866 -0.00491 0.03412 0.01238 54 1PY -0.00416 -0.03528 0.00860 -0.07010 0.00418 55 1PZ -0.00414 -0.04191 0.01070 -0.07782 -0.00416 56 18 H 1S -0.00524 -0.01565 0.00999 -0.00213 0.05026 57 19 H 1S 0.05028 -0.00451 -0.06754 -0.01672 -0.00524 6 7 8 9 10 6 1PX 0.94268 7 1PY 0.00489 0.95304 8 1PZ -0.00568 0.00077 0.96328 9 3 C 1S -0.36087 -0.21703 0.20116 1.11069 10 1PX -0.32142 -0.27336 0.35507 0.00597 0.98471 11 1PY -0.27854 -0.07517 0.15629 -0.06963 -0.00553 12 1PZ 0.32428 0.14087 0.17888 0.00074 0.01958 13 4 C 1S 0.00047 0.00201 -0.00401 0.31333 -0.38430 14 1PX 0.01560 0.01981 -0.00601 0.39825 -0.17888 15 1PY -0.00730 0.00565 0.00397 -0.24805 0.29322 16 1PZ 0.00242 -0.00880 0.01458 -0.19360 0.51124 17 5 C 1S 0.01555 -0.00496 -0.00909 0.00185 0.00236 18 1PX -0.02546 -0.00579 -0.05897 -0.00824 0.00697 19 1PY -0.01944 -0.01571 0.01165 0.00487 -0.02142 20 1PZ -0.05270 0.01248 -0.11657 0.00070 -0.00656 21 6 C 1S 0.00392 -0.01297 0.00530 -0.02083 -0.00142 22 1PX 0.00686 -0.02294 0.00861 -0.00141 -0.07157 23 1PY 0.00840 0.02446 -0.01353 0.01449 0.00291 24 1PZ -0.00368 0.01374 -0.00096 0.00003 -0.10612 25 7 C 1S 0.00171 -0.01526 0.01059 0.01940 0.02804 26 1PX 0.00646 0.02868 0.00536 -0.03150 -0.02322 27 1PY -0.01953 0.02543 -0.01096 -0.01340 -0.02640 28 1PZ 0.00393 0.00788 -0.00249 -0.00477 0.01729 29 8 C 1S 0.42874 -0.23852 -0.07969 -0.01885 -0.01372 30 1PX -0.24961 0.35935 0.47731 0.02538 0.01823 31 1PY 0.38294 -0.03797 0.08137 0.01368 -0.00583 32 1PZ 0.35224 -0.01671 0.54621 -0.01010 -0.01440 33 9 H 1S 0.02232 0.00119 -0.01320 0.56942 0.01407 34 10 H 1S -0.05560 -0.03308 0.03256 -0.01937 0.01059 35 11 H 1S -0.00530 0.00059 0.00452 0.03965 -0.04221 36 12 H 1S -0.00108 0.05943 -0.00654 0.00815 0.00129 37 13 H 1S 0.01205 -0.01499 0.03085 0.00395 0.00381 38 14 H 1S -0.02190 0.01198 -0.02796 0.04778 0.06165 39 15 S 1S -0.07022 -0.01808 -0.13231 0.00805 -0.00827 40 1PX -0.01578 -0.00384 0.00976 -0.00449 0.00374 41 1PY -0.04484 -0.01232 -0.08884 -0.00626 0.00791 42 1PZ 0.00685 0.00326 0.02893 -0.00560 0.00301 43 1D 0 0.00920 0.00176 0.01908 -0.00001 0.00237 44 1D+1 -0.01700 -0.00490 -0.03718 0.00254 -0.00371 45 1D-1 0.01283 0.00406 0.02439 0.00152 -0.00115 46 1D+2 0.02865 0.00692 0.03659 -0.00213 0.00150 47 1D-2 0.01693 0.00287 0.02676 0.00096 -0.00183 48 16 O 1S 0.01369 0.00272 0.01598 -0.00065 0.00003 49 1PX -0.04514 -0.00949 -0.07075 0.00505 -0.00539 50 1PY 0.03341 0.00952 0.06994 0.00415 -0.00357 51 1PZ 0.03392 0.00856 0.04847 0.00009 0.00292 52 17 O 1S 0.00681 0.00134 0.01030 0.00025 0.00017 53 1PX 0.02864 0.00493 0.03409 -0.00072 0.00115 54 1PY 0.03520 0.00862 0.06985 0.00341 -0.00463 55 1PZ -0.04190 -0.01076 -0.07772 0.00306 -0.00620 56 18 H 1S -0.00449 0.06750 -0.01677 -0.00635 -0.00952 57 19 H 1S -0.01564 -0.01000 -0.00209 -0.01807 -0.01893 11 12 13 14 15 11 1PY 1.07193 12 1PZ 0.00460 1.00487 13 4 C 1S 0.26734 0.18292 1.10810 14 1PX 0.29551 0.51083 -0.05935 1.03476 15 1PY -0.07373 -0.13711 -0.02672 0.03375 0.99095 16 1PZ -0.13653 0.63717 0.02844 -0.02426 -0.01698 17 5 C 1S -0.01294 -0.00129 0.26772 0.00946 0.47846 18 1PX 0.00656 -0.00222 0.00947 0.14202 0.00103 19 1PY 0.02069 0.00844 -0.47846 -0.00086 -0.67067 20 1PZ -0.00617 0.00740 -0.00493 0.11340 -0.00106 21 6 C 1S -0.01449 0.00003 0.00185 -0.00824 -0.00487 22 1PX -0.00304 -0.10600 0.00235 0.00698 0.02141 23 1PY 0.00793 0.00145 0.01294 -0.00657 0.02068 24 1PZ -0.00175 -0.23771 -0.00131 -0.00217 -0.00845 25 7 C 1S 0.01743 -0.00334 0.00420 -0.00092 0.00003 26 1PX -0.02677 0.05387 -0.00628 -0.00357 -0.00248 27 1PY -0.00884 -0.01538 -0.00513 0.00217 -0.00207 28 1PZ -0.00468 0.05291 0.00195 -0.00009 0.00038 29 8 C 1S 0.00699 0.00859 0.02302 0.01514 -0.01552 30 1PX 0.01516 -0.01723 -0.02770 -0.07457 0.02143 31 1PY -0.00520 0.00403 0.00830 -0.01709 -0.00619 32 1PZ -0.00827 -0.00630 0.00537 -0.06730 -0.00306 33 9 H 1S -0.79722 -0.00077 -0.01629 -0.01335 0.00332 34 10 H 1S -0.01372 -0.00317 0.57105 -0.63452 -0.37223 35 11 H 1S 0.02950 0.01965 -0.01936 -0.00215 -0.02298 36 12 H 1S 0.00306 0.00019 0.04777 0.00336 0.07319 37 13 H 1S 0.00412 -0.00421 -0.00222 -0.00727 -0.00272 38 14 H 1S 0.02703 -0.00882 -0.00636 -0.00438 0.00364 39 15 S 1S 0.00734 -0.04702 -0.00060 0.02918 -0.00062 40 1PX -0.00232 0.01882 -0.00044 -0.00749 0.00013 41 1PY -0.00271 0.03578 0.00094 0.01977 -0.00101 42 1PZ -0.00262 0.02124 0.00040 -0.00670 -0.00001 43 1D 0 -0.00069 0.00644 -0.00009 -0.00504 0.00017 44 1D+1 0.00173 -0.01541 -0.00013 0.00881 -0.00004 45 1D-1 0.00052 -0.00603 -0.00027 -0.00454 0.00022 46 1D+2 -0.00227 0.01204 0.00054 -0.00685 0.00010 47 1D-2 0.00037 -0.00615 -0.00013 -0.00468 0.00013 48 16 O 1S -0.00074 0.00314 0.00032 -0.00221 0.00002 49 1PX 0.00414 -0.02905 -0.00100 0.01573 -0.00007 50 1PY 0.00210 -0.01978 -0.00060 -0.01445 0.00082 51 1PZ -0.00118 0.00903 0.00018 -0.00909 0.00021 52 17 O 1S -0.00025 0.00034 -0.00003 -0.00207 0.00006 53 1PX -0.00198 0.00865 0.00046 -0.00678 0.00016 54 1PY 0.00141 -0.01916 -0.00069 -0.01461 0.00056 55 1PZ 0.00319 -0.02507 -0.00010 0.01805 -0.00033 56 18 H 1S -0.00739 0.00217 -0.00125 0.00192 0.00139 57 19 H 1S -0.01236 0.00137 0.00447 0.00692 -0.00098 16 17 18 19 20 16 1PZ 0.99168 17 5 C 1S -0.00558 1.10810 18 1PX 0.11336 -0.05935 1.03478 19 1PY 0.00243 0.02676 -0.03378 0.99100 20 1PZ 0.31952 0.02840 -0.02419 0.01697 0.99166 21 6 C 1S 0.00070 0.31333 0.39829 0.24779 -0.19384 22 1PX -0.00659 -0.38434 -0.17915 -0.29255 0.51144 23 1PY 0.00613 -0.26710 -0.29486 -0.07337 0.13742 24 1PZ 0.00741 0.18320 0.51097 0.13803 0.63704 25 7 C 1S -0.00617 0.02301 0.01511 0.01546 -0.03757 26 1PX -0.00633 -0.02772 -0.07457 -0.02155 -0.07732 27 1PY 0.01044 -0.00829 0.01708 -0.00608 0.06651 28 1PZ -0.00554 0.00535 -0.06728 0.00284 -0.15305 29 8 C 1S -0.03748 0.00420 -0.00092 -0.00004 -0.00617 30 1PX -0.07734 -0.00627 -0.00355 0.00248 -0.00633 31 1PY -0.06650 0.00514 -0.00216 -0.00208 -0.01044 32 1PZ -0.15300 0.00195 -0.00007 -0.00038 -0.00553 33 9 H 1S 0.00676 0.04777 0.00337 -0.07319 0.00021 34 10 H 1S 0.30843 -0.01936 -0.00214 0.02298 0.00107 35 11 H 1S 0.00107 0.57105 -0.63461 0.37264 0.30773 36 12 H 1S 0.00008 -0.01629 -0.01335 -0.00331 0.00676 37 13 H 1S -0.01307 -0.00635 -0.00436 -0.00362 0.01406 38 14 H 1S 0.01403 -0.00222 -0.00726 0.00270 -0.01307 39 15 S 1S 0.06312 -0.00060 0.02922 0.00071 0.06325 40 1PX -0.01380 -0.00044 -0.00751 -0.00015 -0.01384 41 1PY 0.03585 -0.00094 -0.01979 -0.00107 -0.03588 42 1PZ -0.01491 0.00040 -0.00668 -0.00001 -0.01488 43 1D 0 -0.01026 -0.00010 -0.00505 -0.00019 -0.01030 44 1D+1 0.01869 -0.00013 0.00881 0.00007 0.01873 45 1D-1 -0.00843 0.00028 0.00452 0.00024 0.00838 46 1D+2 -0.01612 0.00054 -0.00686 -0.00012 -0.01615 47 1D-2 -0.00922 0.00013 0.00472 0.00015 0.00931 48 16 O 1S -0.00569 0.00032 -0.00222 -0.00002 -0.00571 49 1PX 0.03571 -0.00099 0.01578 0.00012 0.03583 50 1PY -0.02677 0.00061 0.01443 0.00086 0.02672 51 1PZ -0.02004 0.00017 -0.00912 -0.00024 -0.02013 52 17 O 1S -0.00436 -0.00003 -0.00207 -0.00006 -0.00437 53 1PX -0.01555 0.00046 -0.00678 -0.00018 -0.01556 54 1PY -0.02736 0.00070 0.01466 0.00060 0.02747 55 1PZ 0.03846 -0.00010 0.01805 0.00038 0.03850 56 18 H 1S 0.00724 0.00447 0.00693 0.00098 0.00053 57 19 H 1S 0.00052 -0.00125 0.00192 -0.00138 0.00725 21 22 23 24 25 21 6 C 1S 1.11069 22 1PX 0.00597 0.98470 23 1PY 0.06962 0.00555 1.07191 24 1PZ 0.00066 0.01956 -0.00468 1.00484 25 7 C 1S -0.01885 -0.01372 -0.00697 0.00859 1.13340 26 1PX 0.02539 0.01824 -0.01518 -0.01721 0.05874 27 1PY -0.01369 0.00582 -0.00520 -0.00402 0.02237 28 1PZ -0.01007 -0.01439 0.00826 -0.00630 -0.00428 29 8 C 1S 0.01941 0.02804 -0.01744 -0.00334 -0.02739 30 1PX -0.03148 -0.02324 0.02682 0.05377 -0.02959 31 1PY 0.01342 0.02641 -0.00883 0.01537 -0.03000 32 1PZ -0.00476 0.01725 0.00473 0.05285 -0.03015 33 9 H 1S 0.00815 0.00129 -0.00306 0.00018 -0.00701 34 10 H 1S 0.03965 -0.04224 -0.02947 0.01963 0.00506 35 11 H 1S -0.01937 0.01059 0.01372 -0.00319 -0.00722 36 12 H 1S 0.56942 0.01406 0.79723 -0.00181 -0.01043 37 13 H 1S 0.04776 0.06164 -0.02703 -0.00872 0.55582 38 14 H 1S 0.00395 0.00382 -0.00413 -0.00420 0.00247 39 15 S 1S 0.00805 -0.00823 -0.00740 -0.04697 0.01970 40 1PX -0.00449 0.00373 0.00234 0.01880 -0.04660 41 1PY 0.00626 -0.00788 -0.00275 -0.03576 0.07770 42 1PZ -0.00561 0.00301 0.00265 0.02130 -0.04722 43 1D 0 -0.00001 0.00236 0.00070 0.00642 0.00119 44 1D+1 0.00254 -0.00370 -0.00175 -0.01540 0.01416 45 1D-1 -0.00153 0.00116 0.00054 0.00607 -0.01852 46 1D+2 -0.00212 0.00149 0.00228 0.01202 0.00043 47 1D-2 -0.00095 0.00182 0.00037 0.00610 -0.01907 48 16 O 1S -0.00065 0.00002 0.00074 0.00312 0.00245 49 1PX 0.00504 -0.00536 -0.00417 -0.02899 0.01715 50 1PY -0.00416 0.00356 0.00213 0.01983 -0.03867 51 1PZ 0.00010 0.00290 0.00118 0.00897 0.02216 52 17 O 1S 0.00025 0.00017 0.00024 0.00034 0.00692 53 1PX -0.00072 0.00114 0.00199 0.00865 0.01724 54 1PY -0.00341 0.00460 0.00142 0.01911 -0.03524 55 1PZ 0.00306 -0.00618 -0.00322 -0.02506 0.00571 56 18 H 1S -0.01806 -0.01892 0.01236 0.00135 0.54795 57 19 H 1S -0.00635 -0.00952 0.00740 0.00217 0.01074 26 27 28 29 30 26 1PX 1.05870 27 1PY -0.03755 1.13173 28 1PZ -0.01731 0.03946 1.08878 29 8 C 1S -0.02951 0.02997 -0.03006 1.13337 30 1PX -0.10366 0.06579 -0.12686 0.05871 1.05873 31 1PY -0.06576 0.04658 -0.09635 -0.02239 0.03756 32 1PZ -0.12683 0.09635 -0.22581 -0.00430 -0.01731 33 9 H 1S 0.01043 0.00586 0.00196 -0.01044 0.01272 34 10 H 1S -0.00820 -0.00177 -0.00152 -0.00722 0.01057 35 11 H 1S 0.01058 0.00357 -0.00330 0.00506 -0.00820 36 12 H 1S 0.01275 0.00553 0.00573 -0.00701 0.01042 37 13 H 1S 0.51491 -0.28471 -0.54336 0.00247 0.00429 38 14 H 1S 0.00427 -0.01404 0.00303 0.55583 0.51524 39 15 S 1S 0.10293 -0.07515 0.17059 0.01962 0.10287 40 1PX -0.06865 0.07585 -0.12143 -0.04648 -0.06861 41 1PY 0.14769 -0.09158 0.17921 -0.07757 -0.14763 42 1PZ -0.09075 0.07785 -0.08677 -0.04699 -0.09040 43 1D 0 -0.00524 0.00122 -0.03469 0.00116 -0.00533 44 1D+1 0.04039 -0.03366 0.05684 0.01410 0.04034 45 1D-1 -0.03413 0.02360 -0.03152 0.01847 0.03403 46 1D+2 -0.01966 0.00081 -0.02283 0.00041 -0.01968 47 1D-2 -0.03005 0.02436 -0.04092 0.01905 0.03013 48 16 O 1S -0.00394 -0.00215 0.00411 0.00242 -0.00398 49 1PX 0.05705 -0.03392 0.06264 0.01721 0.05716 50 1PY -0.06334 0.03956 -0.07032 0.03865 0.06328 51 1PZ 0.00258 -0.01062 -0.02366 0.02207 0.00243 52 17 O 1S 0.00655 -0.00616 -0.00632 0.00692 0.00653 53 1PX 0.00912 -0.01473 0.00461 0.01722 0.00911 54 1PY -0.06268 0.03788 -0.07390 0.03519 0.06276 55 1PZ 0.04633 -0.03108 0.10277 0.00562 0.04624 56 18 H 1S 0.06037 0.78898 0.18939 0.01074 0.01284 57 19 H 1S 0.01282 -0.00984 0.00981 0.54793 0.06020 31 32 33 34 35 31 1PY 1.13169 32 1PZ -0.03950 1.08886 33 9 H 1S -0.00555 0.00571 0.84451 34 10 H 1S -0.00357 -0.00330 -0.01430 0.84977 35 11 H 1S 0.00177 -0.00153 -0.01292 -0.01116 0.84977 36 12 H 1S -0.00587 0.00195 0.01121 -0.01292 -0.01430 37 13 H 1S 0.01405 0.00305 -0.00253 0.00078 0.01016 38 14 H 1S 0.28439 -0.54320 0.00342 0.01017 0.00078 39 15 S 1S 0.07512 0.17051 -0.00318 0.00226 0.00226 40 1PX -0.07580 -0.12129 -0.00050 -0.00054 -0.00054 41 1PY -0.09168 -0.17911 -0.00168 -0.00166 0.00167 42 1PZ -0.07761 -0.08639 0.00022 -0.00089 -0.00090 43 1D 0 -0.00129 -0.03473 0.00051 -0.00017 -0.00017 44 1D+1 0.03360 0.05675 -0.00085 0.00054 0.00054 45 1D-1 0.02357 0.03134 0.00043 0.00033 -0.00033 46 1D+2 -0.00087 -0.02288 0.00119 -0.00076 -0.00076 47 1D-2 0.02443 0.04103 0.00035 0.00019 -0.00019 48 16 O 1S 0.00212 0.00404 0.00048 -0.00029 -0.00029 49 1PX 0.03398 0.06277 -0.00175 0.00153 0.00153 50 1PY 0.03959 0.07022 0.00095 0.00112 -0.00112 51 1PZ 0.01050 -0.02386 0.00163 -0.00035 -0.00035 52 17 O 1S 0.00614 -0.00634 0.00039 -0.00005 -0.00005 53 1PX 0.01471 0.00459 0.00080 -0.00068 -0.00069 54 1PY 0.03798 0.07411 0.00074 0.00094 -0.00094 55 1PZ 0.03104 0.10264 -0.00213 0.00097 0.00098 56 18 H 1S 0.00985 0.00983 0.00889 -0.00033 -0.00398 57 19 H 1S -0.78891 0.18979 0.01782 -0.00398 -0.00033 36 37 38 39 40 36 12 H 1S 0.84452 37 13 H 1S 0.00342 0.82430 38 14 H 1S -0.00253 0.03620 0.82429 39 15 S 1S -0.00318 -0.02244 -0.02233 1.80174 40 1PX -0.00050 -0.00135 -0.00141 -0.17363 0.81612 41 1PY 0.00169 0.03518 -0.03524 -0.00004 -0.00001 42 1PZ 0.00022 -0.04018 -0.04014 -0.15796 0.06320 43 1D 0 0.00051 0.02079 0.02072 -0.05173 -0.00858 44 1D+1 -0.00086 -0.00511 -0.00508 0.13558 -0.07300 45 1D-1 -0.00043 -0.01395 0.01400 -0.00018 0.00015 46 1D+2 0.00119 0.00667 0.00663 -0.06565 0.11428 47 1D-2 -0.00036 -0.00678 0.00675 0.00017 -0.00015 48 16 O 1S 0.00048 0.00335 0.00335 0.07022 0.34375 49 1PX -0.00175 -0.01418 -0.01412 -0.16750 -0.55704 50 1PY -0.00096 -0.01577 0.01579 0.00024 0.00110 51 1PZ 0.00164 0.01430 0.01421 0.16505 0.42960 52 17 O 1S 0.00039 0.01325 0.01323 0.07166 -0.08023 53 1PX 0.00081 0.01698 0.01698 0.13803 0.44833 54 1PY -0.00076 -0.01855 0.01849 -0.00021 0.00029 55 1PZ -0.00214 -0.03159 -0.03153 -0.19797 0.18985 56 18 H 1S 0.01781 0.01028 0.00040 0.00854 -0.00118 57 19 H 1S 0.00889 0.00040 0.01031 0.00854 -0.00118 41 42 43 44 45 41 1PY 0.75529 42 1PZ -0.00001 0.80749 43 1D 0 0.00006 0.11629 0.10739 44 1D+1 0.00002 -0.05050 -0.06032 0.20228 45 1D-1 0.03015 0.00017 0.00009 -0.00020 0.05507 46 1D+2 0.00000 0.03132 -0.01229 -0.08831 0.00000 47 1D-2 0.03300 -0.00008 0.00001 0.00018 -0.03294 48 16 O 1S -0.00029 -0.12025 -0.00687 -0.09598 0.00010 49 1PX 0.00093 0.30113 -0.07073 0.35674 -0.00053 50 1PY 0.61740 -0.00034 0.00004 -0.00044 -0.15477 51 1PZ -0.00040 0.36546 -0.27885 0.12330 -0.00021 52 17 O 1S 0.00028 0.35349 0.09141 -0.08082 0.00017 53 1PX 0.00039 0.31117 0.20524 0.23504 0.00013 54 1PY 0.62553 -0.00098 -0.00056 0.00028 0.26992 55 1PZ -0.00093 -0.63400 -0.21268 0.30861 -0.00067 56 18 H 1S 0.00883 0.00354 -0.00543 -0.00290 0.00123 57 19 H 1S -0.00875 0.00355 -0.00541 -0.00288 -0.00126 46 47 48 49 50 46 1D+2 0.06768 47 1D-2 -0.00007 0.04650 48 16 O 1S 0.08109 -0.00018 1.87419 49 1PX -0.18460 0.00064 0.23526 1.51522 50 1PY 0.00062 0.25323 -0.00024 0.00020 1.64443 51 1PZ 0.14214 -0.00028 -0.10827 0.14693 -0.00014 52 17 O 1S 0.02391 -0.00009 0.04359 -0.07829 0.00000 53 1PX -0.16334 0.00026 -0.08600 0.10798 -0.00047 54 1PY -0.00031 -0.12246 0.00000 -0.00019 -0.27574 55 1PZ -0.09402 0.00039 -0.06963 0.08405 0.00020 56 18 H 1S -0.00530 0.00040 0.00023 -0.00225 -0.00304 57 19 H 1S -0.00529 -0.00042 0.00022 -0.00223 0.00298 51 52 53 54 55 51 1PZ 1.63906 52 17 O 1S -0.07543 1.87481 53 1PX -0.25495 -0.07786 1.66815 54 1PY 0.00040 0.00020 0.00001 1.63619 55 1PZ 0.13342 0.24880 0.12498 -0.00020 1.46477 56 18 H 1S -0.00523 -0.00181 -0.00365 -0.00361 0.00287 57 19 H 1S -0.00524 -0.00181 -0.00365 0.00357 0.00286 56 57 56 18 H 1S 0.83412 57 19 H 1S 0.00325 0.83411 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.08975 2 1PX 0.00000 0.94268 3 1PY 0.00000 0.00000 0.95306 4 1PZ 0.00000 0.00000 0.00000 0.96340 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.08972 6 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 7 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 9 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 10 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 29 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 35 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 44 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 46 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 48 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 1PX 0.94268 7 1PY 0.00000 0.95304 8 1PZ 0.00000 0.00000 0.96328 9 3 C 1S 0.00000 0.00000 0.00000 1.11069 10 1PX 0.00000 0.00000 0.00000 0.00000 0.98471 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 29 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 35 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 44 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 46 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 48 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 1PY 1.07193 12 1PZ 0.00000 1.00487 13 4 C 1S 0.00000 0.00000 1.10810 14 1PX 0.00000 0.00000 0.00000 1.03476 15 1PY 0.00000 0.00000 0.00000 0.00000 0.99095 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 29 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 35 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 44 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 46 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 48 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 1PZ 0.99168 17 5 C 1S 0.00000 1.10810 18 1PX 0.00000 0.00000 1.03478 19 1PY 0.00000 0.00000 0.00000 0.99100 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.99166 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 29 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 35 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 44 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 46 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 48 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 6 C 1S 1.11069 22 1PX 0.00000 0.98470 23 1PY 0.00000 0.00000 1.07191 24 1PZ 0.00000 0.00000 0.00000 1.00484 25 7 C 1S 0.00000 0.00000 0.00000 0.00000 1.13340 26 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 29 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 35 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 44 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 46 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 48 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 1PX 1.05870 27 1PY 0.00000 1.13173 28 1PZ 0.00000 0.00000 1.08878 29 8 C 1S 0.00000 0.00000 0.00000 1.13337 30 1PX 0.00000 0.00000 0.00000 0.00000 1.05873 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 35 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 44 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 46 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 48 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 35 31 1PY 1.13169 32 1PZ 0.00000 1.08886 33 9 H 1S 0.00000 0.00000 0.84451 34 10 H 1S 0.00000 0.00000 0.00000 0.84977 35 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.84977 36 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 44 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 46 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 48 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 36 12 H 1S 0.84452 37 13 H 1S 0.00000 0.82430 38 14 H 1S 0.00000 0.00000 0.82429 39 15 S 1S 0.00000 0.00000 0.00000 1.80174 40 1PX 0.00000 0.00000 0.00000 0.00000 0.81612 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 44 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 46 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 48 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 1PY 0.75529 42 1PZ 0.00000 0.80749 43 1D 0 0.00000 0.00000 0.10739 44 1D+1 0.00000 0.00000 0.00000 0.20228 45 1D-1 0.00000 0.00000 0.00000 0.00000 0.05507 46 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 48 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 1D+2 0.06768 47 1D-2 0.00000 0.04650 48 16 O 1S 0.00000 0.00000 1.87419 49 1PX 0.00000 0.00000 0.00000 1.51522 50 1PY 0.00000 0.00000 0.00000 0.00000 1.64443 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 1PZ 1.63906 52 17 O 1S 0.00000 1.87481 53 1PX 0.00000 0.00000 1.66815 54 1PY 0.00000 0.00000 0.00000 1.63619 55 1PZ 0.00000 0.00000 0.00000 0.00000 1.46477 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 56 18 H 1S 0.83412 57 19 H 1S 0.00000 0.83411 Gross orbital populations: 1 1 1 C 1S 1.08975 2 1PX 0.94268 3 1PY 0.95306 4 1PZ 0.96340 5 2 C 1S 1.08972 6 1PX 0.94268 7 1PY 0.95304 8 1PZ 0.96328 9 3 C 1S 1.11069 10 1PX 0.98471 11 1PY 1.07193 12 1PZ 1.00487 13 4 C 1S 1.10810 14 1PX 1.03476 15 1PY 0.99095 16 1PZ 0.99168 17 5 C 1S 1.10810 18 1PX 1.03478 19 1PY 0.99100 20 1PZ 0.99166 21 6 C 1S 1.11069 22 1PX 0.98470 23 1PY 1.07191 24 1PZ 1.00484 25 7 C 1S 1.13340 26 1PX 1.05870 27 1PY 1.13173 28 1PZ 1.08878 29 8 C 1S 1.13337 30 1PX 1.05873 31 1PY 1.13169 32 1PZ 1.08886 33 9 H 1S 0.84451 34 10 H 1S 0.84977 35 11 H 1S 0.84977 36 12 H 1S 0.84452 37 13 H 1S 0.82430 38 14 H 1S 0.82429 39 15 S 1S 1.80174 40 1PX 0.81612 41 1PY 0.75529 42 1PZ 0.80749 43 1D 0 0.10739 44 1D+1 0.20228 45 1D-1 0.05507 46 1D+2 0.06768 47 1D-2 0.04650 48 16 O 1S 1.87419 49 1PX 1.51522 50 1PY 1.64443 51 1PZ 1.63906 52 17 O 1S 1.87481 53 1PX 1.66815 54 1PY 1.63619 55 1PZ 1.46477 56 18 H 1S 0.83412 57 19 H 1S 0.83411 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.948888 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.948718 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.172198 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.125494 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.125546 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.172138 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.412605 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.412652 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.844509 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.849773 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.849772 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.844520 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.824302 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.824291 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.659545 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.672897 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.643920 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.834119 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 C 0.000000 8 C 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.834114 Mulliken charges: 1 1 C 0.051112 2 C 0.051282 3 C -0.172198 4 C -0.125494 5 C -0.125546 6 C -0.172138 7 C -0.412605 8 C -0.412652 9 H 0.155491 10 H 0.150227 11 H 0.150228 12 H 0.155480 13 H 0.175698 14 H 0.175709 15 S 1.340455 16 O -0.672897 17 O -0.643920 18 H 0.165881 19 H 0.165886 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.051112 2 C 0.051282 3 C -0.016707 4 C 0.024733 5 C 0.024682 6 C -0.016658 7 C -0.071026 8 C -0.071056 15 S 1.340455 16 O -0.672897 17 O -0.643920 APT charges: 1 1 C -0.082442 2 C -0.081665 3 C -0.166530 4 C -0.161442 5 C -0.161736 6 C -0.166322 7 C -0.264459 8 C -0.264729 9 H 0.179017 10 H 0.190453 11 H 0.190481 12 H 0.178981 13 H 0.123246 14 H 0.123249 15 S 1.671664 16 O -0.955903 17 O -0.792490 18 H 0.220293 19 H 0.220272 Sum of APT charges = -0.00006 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.082442 2 C -0.081665 3 C 0.012487 4 C 0.029011 5 C 0.028745 6 C 0.012660 7 C 0.079080 8 C 0.078792 15 S 1.671664 16 O -0.955903 17 O -0.792490 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.2228 Y= 0.0006 Z= -1.9524 Tot= 3.7681 N-N= 3.377090972958D+02 E-N=-6.035172478820D+02 KE=-3.434115098257D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.179094 -0.911275 2 O -1.109510 -1.101018 3 O -1.091791 -0.871267 4 O -1.031659 -1.024879 5 O -0.997326 -1.002860 6 O -0.910142 -0.910249 7 O -0.858969 -0.859472 8 O -0.782184 -0.777061 9 O -0.736736 -0.735603 10 O -0.731251 -0.607866 11 O -0.640869 -0.624418 12 O -0.619883 -0.575820 13 O -0.601196 -0.606866 14 O -0.554951 -0.472052 15 O -0.552546 -0.403019 16 O -0.541594 -0.426789 17 O -0.537175 -0.519990 18 O -0.532716 -0.426787 19 O -0.521929 -0.533829 20 O -0.512256 -0.481294 21 O -0.481917 -0.442145 22 O -0.466790 -0.448286 23 O -0.443621 -0.438850 24 O -0.435143 -0.269252 25 O -0.431659 -0.268671 26 O -0.415215 -0.381811 27 O -0.398899 -0.404878 28 O -0.329501 -0.315036 29 O -0.329375 -0.329235 30 V -0.054846 -0.293507 31 V -0.015585 -0.176848 32 V 0.016247 -0.263532 33 V 0.027783 -0.230572 34 V 0.046741 -0.097457 35 V 0.082051 -0.238586 36 V 0.102042 -0.037334 37 V 0.130771 -0.214230 38 V 0.134062 -0.206928 39 V 0.148558 -0.229283 40 V 0.159655 -0.196000 41 V 0.169930 -0.217933 42 V 0.175789 -0.197569 43 V 0.183565 -0.207576 44 V 0.196617 -0.235351 45 V 0.197516 -0.222746 46 V 0.201910 -0.240601 47 V 0.204241 -0.244147 48 V 0.208171 -0.268425 49 V 0.213879 -0.230422 50 V 0.215100 -0.230322 51 V 0.215316 -0.232414 52 V 0.220594 -0.224924 53 V 0.289534 -0.077383 54 V 0.292939 -0.123733 55 V 0.301226 -0.085599 56 V 0.302111 -0.106762 57 V 0.337419 -0.036234 Total kinetic energy from orbitals=-3.434115098257D+01 Exact polarizability: 160.797 0.015 107.382 -19.747 0.019 61.761 Approx polarizability: 131.077 -0.027 83.346 -27.271 0.012 56.605 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -486.8379 -1.4009 -0.1614 -0.0181 0.6546 1.7781 Low frequencies --- 3.0930 73.6311 77.7366 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 39.2266401 77.6489028 29.4569183 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -486.8379 73.6311 77.7366 Red. masses -- 5.9699 7.6302 6.2040 Frc consts -- 0.8337 0.0244 0.0221 IR Inten -- 10.2198 3.4698 1.5973 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.05 0.04 0.03 0.00 -0.11 -0.03 0.04 -0.06 2 6 -0.04 0.05 0.04 0.03 0.00 -0.11 0.03 0.04 0.06 3 6 0.02 0.01 -0.03 0.10 0.00 0.02 0.11 0.05 0.21 4 6 -0.01 0.02 -0.01 0.19 0.00 0.21 0.06 0.04 0.12 5 6 -0.01 -0.02 -0.01 0.19 0.00 0.21 -0.07 0.04 -0.13 6 6 0.02 -0.01 -0.03 0.10 0.00 0.02 -0.11 0.05 -0.21 7 6 0.23 -0.16 0.24 0.03 -0.01 -0.15 -0.05 0.07 -0.05 8 6 0.23 0.16 0.24 0.03 0.01 -0.15 0.05 0.07 0.05 9 1 0.02 0.02 -0.02 0.09 0.00 0.00 0.20 0.05 0.39 10 1 0.01 -0.01 -0.01 0.26 0.00 0.35 0.12 0.04 0.24 11 1 0.01 0.01 -0.01 0.26 0.00 0.35 -0.13 0.04 -0.24 12 1 0.02 -0.02 -0.02 0.08 0.00 -0.01 -0.20 0.05 -0.39 13 1 -0.16 0.06 -0.21 0.01 -0.03 -0.16 0.04 0.04 0.05 14 1 -0.16 -0.06 -0.21 0.01 0.04 -0.16 -0.04 0.04 -0.04 15 16 -0.16 0.00 -0.17 -0.10 0.00 -0.04 0.00 -0.03 0.00 16 8 -0.04 0.00 0.03 0.03 0.00 0.25 0.00 0.16 0.00 17 8 0.02 0.00 -0.08 -0.40 0.00 -0.12 0.00 -0.42 0.00 18 1 0.27 -0.20 0.38 0.04 -0.01 -0.17 -0.10 0.08 -0.10 19 1 0.27 0.20 0.38 0.05 0.01 -0.17 0.10 0.08 0.10 4 5 6 A A A Frequencies -- 97.9994 149.9457 165.4170 Red. masses -- 6.5300 10.1522 4.0956 Frc consts -- 0.0369 0.1345 0.0660 IR Inten -- 4.4804 4.9920 16.4857 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.10 0.01 -0.04 0.00 0.17 -0.03 0.02 -0.05 2 6 -0.05 -0.10 -0.01 -0.04 0.00 0.17 0.03 0.02 0.05 3 6 -0.15 -0.01 -0.08 -0.07 0.00 0.12 -0.03 0.00 -0.11 4 6 -0.08 0.08 -0.06 -0.18 0.00 -0.10 -0.04 -0.01 -0.10 5 6 0.08 0.08 0.06 -0.18 0.00 -0.10 0.04 -0.01 0.10 6 6 0.15 -0.01 0.08 -0.07 0.00 0.12 0.03 0.00 0.11 7 6 0.09 -0.18 -0.04 -0.08 0.00 0.04 -0.12 0.05 -0.25 8 6 -0.09 -0.18 0.04 -0.08 0.00 0.04 0.12 0.05 0.25 9 1 -0.28 -0.01 -0.16 -0.03 0.00 0.21 -0.08 0.00 -0.23 10 1 -0.16 0.14 -0.13 -0.25 0.00 -0.25 -0.10 -0.02 -0.25 11 1 0.16 0.14 0.13 -0.25 0.00 -0.25 0.10 -0.02 0.25 12 1 0.28 -0.01 0.16 -0.03 0.00 0.21 0.08 0.00 0.23 13 1 0.01 -0.22 -0.10 -0.17 0.00 -0.03 -0.11 -0.07 -0.18 14 1 -0.01 -0.22 0.10 -0.17 0.00 -0.03 0.11 -0.07 0.19 15 16 0.00 0.01 0.00 0.21 0.00 -0.17 0.00 0.08 0.00 16 8 0.00 0.45 0.00 0.38 0.00 0.25 0.00 -0.11 0.00 17 8 0.00 -0.12 0.00 -0.17 0.00 -0.27 0.00 -0.15 0.00 18 1 0.17 -0.18 -0.07 -0.06 0.00 0.03 -0.14 0.08 -0.40 19 1 -0.17 -0.18 0.07 -0.06 0.00 0.03 0.14 0.08 0.40 7 8 9 A A A Frequencies -- 227.6268 241.4401 287.6760 Red. masses -- 5.2908 13.2207 3.8449 Frc consts -- 0.1615 0.4541 0.1875 IR Inten -- 5.2555 83.8629 24.9098 Atom AN X Y Z X Y Z X Y Z 1 6 0.13 0.01 0.15 0.04 -0.11 0.03 0.03 0.01 -0.01 2 6 0.13 -0.01 0.15 -0.04 -0.11 -0.03 0.03 -0.01 -0.01 3 6 0.14 -0.01 0.18 -0.06 -0.04 0.04 -0.04 0.01 -0.11 4 6 -0.01 0.00 -0.15 -0.01 0.02 0.06 0.03 0.00 0.05 5 6 -0.01 0.00 -0.15 0.01 0.02 -0.06 0.03 0.00 0.05 6 6 0.14 0.01 0.18 0.06 -0.04 -0.04 -0.04 -0.01 -0.11 7 6 0.04 0.04 -0.03 0.14 -0.15 0.19 0.01 0.13 0.18 8 6 0.04 -0.05 -0.03 -0.15 -0.15 -0.19 0.01 -0.13 0.18 9 1 0.24 0.00 0.38 -0.09 -0.04 0.10 -0.12 0.01 -0.26 10 1 -0.09 0.00 -0.32 0.01 0.07 0.15 0.06 0.00 0.11 11 1 -0.09 0.00 -0.32 -0.01 0.07 -0.15 0.06 0.00 0.11 12 1 0.24 0.00 0.37 0.09 -0.04 -0.10 -0.12 -0.01 -0.26 13 1 0.02 0.01 -0.03 -0.02 -0.05 -0.03 0.15 0.28 0.25 14 1 0.02 -0.01 -0.03 0.02 -0.05 0.03 0.15 -0.28 0.25 15 16 -0.06 0.00 0.01 0.00 0.50 0.00 0.08 0.00 0.02 16 8 -0.16 0.00 -0.19 0.00 -0.27 0.00 -0.01 0.00 -0.17 17 8 -0.20 0.00 -0.04 0.00 -0.28 0.00 -0.20 0.00 -0.08 18 1 0.02 0.07 -0.11 0.17 -0.17 0.30 -0.11 0.11 0.33 19 1 0.02 -0.07 -0.11 -0.17 -0.17 -0.30 -0.11 -0.11 0.33 10 11 12 A A A Frequencies -- 366.2098 410.2519 442.5086 Red. masses -- 3.6340 2.5419 2.6367 Frc consts -- 0.2871 0.2521 0.3042 IR Inten -- 43.5147 0.5063 0.9965 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.00 -0.04 0.03 0.14 0.06 0.01 -0.10 0.07 2 6 0.05 0.00 -0.04 -0.03 0.14 -0.06 -0.01 -0.10 -0.08 3 6 0.06 0.02 0.03 0.03 0.02 -0.08 -0.08 -0.01 -0.10 4 6 0.03 0.00 -0.03 0.06 -0.08 0.09 0.07 0.07 0.14 5 6 0.03 0.00 -0.03 -0.06 -0.09 -0.09 -0.07 0.07 -0.14 6 6 0.06 -0.02 0.03 -0.03 0.02 0.08 0.08 -0.01 0.10 7 6 -0.07 0.22 0.04 0.11 -0.04 -0.07 -0.11 0.03 -0.02 8 6 -0.07 -0.22 0.04 -0.11 -0.04 0.07 0.11 0.03 0.02 9 1 0.10 0.02 0.13 0.12 0.02 -0.15 -0.20 -0.01 -0.14 10 1 0.03 0.00 -0.04 0.19 -0.14 0.29 0.22 0.10 0.49 11 1 0.03 0.00 -0.04 -0.19 -0.14 -0.29 -0.22 0.09 -0.49 12 1 0.10 -0.02 0.13 -0.12 0.02 0.15 0.20 -0.01 0.14 13 1 0.05 0.46 0.06 -0.06 -0.26 -0.14 -0.10 0.13 -0.04 14 1 0.05 -0.46 0.06 0.06 -0.26 0.14 0.10 0.13 0.04 15 16 -0.11 0.00 -0.09 0.00 0.00 0.00 0.00 -0.01 0.00 16 8 0.00 0.00 0.14 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.14 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 18 1 -0.27 0.21 0.21 0.35 -0.06 -0.18 -0.21 0.03 0.03 19 1 -0.27 -0.21 0.21 -0.35 -0.06 0.18 0.21 0.03 -0.03 13 14 15 A A A Frequencies -- 449.2945 486.3422 558.3695 Red. masses -- 2.9832 4.8314 6.7787 Frc consts -- 0.3548 0.6733 1.2452 IR Inten -- 47.1085 0.3608 1.1512 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 0.00 0.23 -0.18 -0.02 0.09 0.16 -0.02 -0.05 2 6 0.10 -0.01 0.23 0.18 -0.02 -0.09 0.16 0.02 -0.05 3 6 -0.05 -0.03 -0.11 0.16 0.11 -0.05 -0.05 0.35 0.01 4 6 0.04 0.00 0.03 0.14 0.13 -0.10 -0.25 0.02 0.12 5 6 0.04 0.00 0.03 -0.14 0.13 0.10 -0.25 -0.02 0.12 6 6 -0.05 0.03 -0.11 -0.16 0.11 0.05 -0.05 -0.35 0.01 7 6 0.00 0.03 -0.04 -0.12 -0.17 0.06 0.14 0.05 -0.08 8 6 0.00 -0.03 -0.04 0.12 -0.17 -0.06 0.14 -0.05 -0.08 9 1 -0.24 -0.03 -0.49 0.08 0.10 0.02 -0.06 0.33 -0.03 10 1 -0.01 0.01 -0.05 0.17 -0.02 -0.19 -0.14 -0.20 0.05 11 1 -0.02 -0.01 -0.06 -0.17 -0.02 0.19 -0.14 0.20 0.05 12 1 -0.24 0.03 -0.49 -0.08 0.10 -0.02 -0.06 -0.33 -0.03 13 1 -0.02 -0.09 -0.01 -0.28 -0.35 -0.03 0.15 0.06 -0.08 14 1 -0.02 0.09 -0.01 0.28 -0.35 0.03 0.15 -0.06 -0.08 15 16 -0.05 0.00 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 16 8 -0.02 0.00 0.04 0.00 0.00 0.00 -0.01 0.00 0.00 17 8 0.04 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 18 1 -0.06 0.09 -0.30 0.09 -0.19 0.00 0.12 0.06 -0.10 19 1 -0.05 -0.09 -0.30 -0.09 -0.19 0.00 0.12 -0.06 -0.10 16 17 18 A A A Frequencies -- 708.2656 729.4368 741.3337 Red. masses -- 3.1355 1.1333 1.0747 Frc consts -- 0.9267 0.3553 0.3480 IR Inten -- 0.0287 3.3502 0.0056 Atom AN X Y Z X Y Z X Y Z 1 6 0.12 -0.03 0.26 0.00 0.00 -0.01 -0.01 0.00 -0.02 2 6 -0.12 -0.03 -0.26 0.00 0.00 -0.01 0.01 0.00 0.02 3 6 0.00 -0.02 0.04 -0.02 -0.01 -0.02 -0.01 0.00 0.01 4 6 -0.04 0.00 -0.06 -0.01 0.00 -0.01 -0.02 -0.01 0.00 5 6 0.04 0.00 0.06 -0.01 0.00 -0.01 0.02 -0.01 0.00 6 6 0.00 -0.02 -0.04 -0.02 0.01 -0.02 0.01 0.00 -0.01 7 6 -0.02 0.04 -0.03 0.02 -0.02 0.05 -0.02 0.01 -0.04 8 6 0.02 0.04 0.03 0.02 0.02 0.05 0.02 0.01 0.04 9 1 0.20 -0.01 0.53 0.09 0.00 0.22 0.02 0.00 0.06 10 1 -0.06 0.03 -0.07 0.09 0.00 0.21 -0.02 0.01 0.00 11 1 0.06 0.03 0.07 0.09 0.00 0.21 0.02 0.01 -0.01 12 1 -0.20 -0.01 -0.53 0.09 0.00 0.22 -0.02 0.00 -0.06 13 1 -0.16 -0.06 -0.12 0.27 -0.15 0.31 -0.29 0.17 -0.34 14 1 0.16 -0.06 0.12 0.28 0.15 0.32 0.28 0.17 0.34 15 16 0.00 0.00 0.00 -0.02 0.00 -0.02 0.00 -0.01 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.01 0.00 -0.03 0.00 0.00 0.00 18 1 0.02 0.06 -0.17 -0.18 0.10 -0.37 0.23 -0.13 0.45 19 1 -0.02 0.06 0.17 -0.19 -0.10 -0.39 -0.22 -0.12 -0.44 19 20 21 A A A Frequencies -- 813.0154 820.6257 859.5224 Red. masses -- 1.2594 5.6164 2.7383 Frc consts -- 0.4905 2.2284 1.1919 IR Inten -- 73.9767 2.3840 6.3441 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 -0.05 0.11 -0.01 -0.05 -0.03 -0.13 0.05 2 6 -0.02 0.00 -0.05 -0.11 -0.01 0.05 -0.03 0.13 0.05 3 6 0.03 0.00 0.06 0.06 -0.22 -0.03 0.09 0.14 -0.05 4 6 0.02 0.00 0.05 0.27 0.16 -0.13 0.05 0.03 -0.03 5 6 0.02 0.00 0.05 -0.27 0.16 0.13 0.05 -0.03 -0.03 6 6 0.03 0.00 0.06 -0.06 -0.22 0.03 0.09 -0.14 -0.05 7 6 0.00 -0.03 0.02 0.14 0.05 -0.08 -0.10 -0.10 0.03 8 6 0.00 0.03 0.02 -0.14 0.05 0.08 -0.10 0.10 0.03 9 1 -0.12 0.00 -0.26 -0.06 -0.20 0.09 0.20 0.14 -0.09 10 1 -0.24 0.00 -0.49 0.29 0.05 -0.14 0.14 -0.10 0.00 11 1 -0.24 0.00 -0.49 -0.30 0.05 0.14 0.14 0.10 0.00 12 1 -0.12 0.00 -0.26 0.06 -0.20 -0.09 0.20 -0.14 -0.09 13 1 0.20 -0.04 0.20 0.22 0.25 -0.07 -0.13 0.14 -0.07 14 1 0.20 0.04 0.20 -0.22 0.26 0.08 -0.13 -0.14 -0.07 15 16 -0.01 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 0.01 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 17 8 0.01 0.00 -0.02 0.00 0.00 0.00 -0.01 0.00 0.02 18 1 -0.13 0.02 -0.11 0.06 0.03 0.09 -0.53 -0.03 -0.04 19 1 -0.13 -0.02 -0.11 -0.06 0.03 -0.09 -0.53 0.03 -0.04 22 23 24 A A A Frequencies -- 894.3082 944.5306 955.8710 Red. masses -- 1.4649 1.5137 1.6194 Frc consts -- 0.6903 0.7957 0.8718 IR Inten -- 1.1318 5.6596 7.1875 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 0.06 0.02 -0.01 0.01 -0.04 0.02 -0.05 2 6 -0.03 0.00 -0.06 0.02 0.01 0.01 0.04 0.02 0.05 3 6 0.03 -0.03 0.10 -0.02 -0.06 0.05 -0.04 -0.09 0.00 4 6 0.03 0.01 0.06 -0.04 -0.02 -0.02 -0.02 0.02 -0.03 5 6 -0.03 0.01 -0.06 -0.04 0.02 -0.02 0.02 0.02 0.03 6 6 -0.03 -0.03 -0.10 -0.02 0.06 0.05 0.04 -0.09 0.00 7 6 -0.01 0.03 0.01 0.05 -0.07 -0.07 -0.04 0.07 0.07 8 6 0.01 0.03 -0.01 0.05 0.07 -0.07 0.04 0.07 -0.07 9 1 -0.27 -0.03 -0.48 -0.13 -0.06 -0.15 -0.05 -0.08 0.12 10 1 -0.16 0.03 -0.31 0.04 0.04 0.22 0.02 0.14 0.20 11 1 0.16 0.04 0.31 0.04 -0.04 0.22 -0.03 0.14 -0.20 12 1 0.27 -0.03 0.48 -0.13 0.06 -0.15 0.05 -0.08 -0.11 13 1 -0.14 -0.08 -0.08 0.30 0.39 0.01 -0.30 -0.39 -0.01 14 1 0.14 -0.08 0.08 0.30 -0.39 0.01 0.30 -0.39 0.01 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.02 0.00 -0.01 0.00 0.00 0.00 17 8 0.00 0.00 0.00 -0.01 0.00 0.03 0.00 0.00 0.00 18 1 0.11 0.02 -0.06 -0.31 -0.05 0.20 0.33 0.06 -0.21 19 1 -0.11 0.02 0.06 -0.31 0.05 0.20 -0.33 0.06 0.21 25 26 27 A A A Frequencies -- 956.6571 976.2000 985.6438 Red. masses -- 1.6689 2.9033 1.6946 Frc consts -- 0.8999 1.6301 0.9700 IR Inten -- 21.3666 194.8920 0.0190 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.01 -0.03 0.02 -0.05 0.01 0.00 0.03 2 6 0.01 0.00 0.01 -0.03 -0.02 -0.05 -0.01 0.00 -0.03 3 6 -0.06 -0.04 -0.08 0.04 0.00 0.07 0.05 0.01 0.08 4 6 0.02 -0.01 0.07 -0.02 0.01 -0.04 -0.06 0.00 -0.13 5 6 0.02 0.01 0.07 -0.02 -0.01 -0.04 0.06 0.00 0.13 6 6 -0.06 0.04 -0.08 0.04 0.00 0.07 -0.05 0.01 -0.08 7 6 0.04 0.00 -0.02 0.03 0.05 0.06 0.01 -0.01 -0.01 8 6 0.04 0.00 -0.02 0.03 -0.05 0.05 -0.01 -0.01 0.01 9 1 0.17 -0.03 0.43 -0.19 -0.01 -0.30 -0.15 0.01 -0.33 10 1 -0.19 0.03 -0.32 0.08 0.01 0.17 0.26 -0.02 0.51 11 1 -0.19 -0.03 -0.32 0.08 -0.01 0.17 -0.26 -0.03 -0.51 12 1 0.17 0.03 0.43 -0.19 0.01 -0.31 0.15 0.01 0.33 13 1 -0.03 0.22 -0.16 -0.25 -0.06 -0.17 0.02 0.07 -0.03 14 1 -0.04 -0.21 -0.16 -0.25 0.06 -0.17 -0.02 0.07 0.03 15 16 -0.01 0.00 -0.01 -0.05 0.00 -0.04 0.00 0.00 0.00 16 8 0.07 0.00 -0.04 0.19 0.00 -0.09 0.00 0.00 0.00 17 8 -0.03 0.00 0.09 -0.07 0.00 0.20 0.00 0.00 0.00 18 1 -0.18 0.05 -0.07 -0.02 0.15 -0.39 -0.06 0.00 0.02 19 1 -0.18 -0.05 -0.07 -0.02 -0.15 -0.39 0.06 0.00 -0.02 28 29 30 A A A Frequencies -- 1025.1199 1049.1300 1103.5198 Red. masses -- 1.7314 1.1966 1.8017 Frc consts -- 1.0720 0.7760 1.2927 IR Inten -- 38.4077 2.1973 3.3071 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.03 0.00 0.00 0.03 -0.01 0.04 0.01 2 6 -0.01 0.00 -0.03 0.00 0.00 -0.03 -0.01 -0.04 0.01 3 6 -0.01 -0.03 0.02 0.00 -0.01 0.01 -0.02 0.06 0.01 4 6 -0.01 0.00 0.00 -0.01 0.00 0.00 0.08 0.15 -0.04 5 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.08 -0.15 -0.03 6 6 -0.01 0.03 0.02 0.00 -0.01 -0.01 -0.02 -0.06 0.01 7 6 0.07 0.02 0.04 -0.06 0.02 -0.06 0.00 -0.01 -0.01 8 6 0.07 -0.02 0.04 0.06 0.02 0.06 0.00 0.01 -0.01 9 1 -0.09 -0.03 -0.05 -0.03 -0.01 -0.01 -0.53 0.06 0.27 10 1 -0.02 0.05 0.03 -0.01 0.03 0.02 -0.02 0.31 0.01 11 1 -0.02 -0.05 0.03 0.01 0.03 -0.02 -0.02 -0.31 0.01 12 1 -0.09 0.03 -0.05 0.03 -0.01 0.01 -0.53 -0.06 0.27 13 1 -0.30 0.19 -0.35 0.32 -0.22 0.38 0.05 0.03 0.02 14 1 -0.30 -0.19 -0.35 -0.32 -0.22 -0.38 0.05 -0.03 0.02 15 16 0.06 0.00 0.04 0.00 0.01 0.00 0.00 0.00 0.00 16 8 -0.11 0.00 0.05 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.03 0.00 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.25 0.15 -0.36 0.29 -0.11 0.31 -0.04 -0.01 0.03 19 1 -0.25 -0.15 -0.35 -0.29 -0.11 -0.31 -0.04 0.01 0.03 31 32 33 A A A Frequencies -- 1165.0172 1193.3611 1223.1947 Red. masses -- 1.3488 1.0583 17.7468 Frc consts -- 1.0786 0.8880 15.6445 IR Inten -- 11.2413 1.5596 220.8652 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.07 0.03 0.02 -0.04 -0.01 0.00 0.00 0.01 2 6 0.04 0.07 -0.03 0.02 0.04 -0.01 0.00 0.00 0.01 3 6 0.00 -0.07 0.00 -0.02 0.01 0.01 0.00 -0.01 0.00 4 6 -0.01 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 5 6 0.01 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 6 6 0.00 -0.07 0.00 -0.02 -0.01 0.01 0.00 0.01 0.00 7 6 -0.01 -0.05 -0.01 -0.01 0.00 0.00 0.02 0.01 -0.01 8 6 0.01 -0.05 0.01 -0.01 0.00 0.00 0.02 -0.01 -0.01 9 1 0.30 -0.06 -0.15 0.26 0.02 -0.13 0.00 -0.01 0.02 10 1 -0.24 0.51 0.11 -0.26 0.57 0.13 0.01 -0.02 0.01 11 1 0.24 0.51 -0.12 -0.26 -0.57 0.13 0.01 0.02 0.01 12 1 -0.30 -0.05 0.15 0.26 -0.02 -0.13 0.00 0.01 0.02 13 1 0.03 0.05 0.01 -0.01 -0.04 0.01 -0.13 0.13 -0.19 14 1 -0.03 0.05 -0.01 -0.01 0.04 0.01 -0.13 -0.13 -0.19 15 16 0.00 0.00 0.00 0.00 0.00 0.00 -0.32 0.00 0.38 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.49 0.00 -0.20 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.15 0.00 -0.54 18 1 -0.17 -0.03 0.06 0.03 0.00 0.00 -0.05 0.02 -0.02 19 1 0.17 -0.03 -0.06 0.03 0.00 0.00 -0.05 -0.02 -0.02 34 35 36 A A A Frequencies -- 1268.8179 1304.6983 1314.1091 Red. masses -- 1.3217 1.1456 1.1769 Frc consts -- 1.2537 1.1490 1.1975 IR Inten -- 0.0138 13.4153 56.0399 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.08 0.03 -0.02 -0.05 0.00 -0.06 0.01 0.03 2 6 0.05 0.08 -0.03 0.01 -0.05 0.00 -0.06 -0.01 0.03 3 6 0.01 -0.03 0.00 0.04 0.03 -0.02 -0.01 0.02 0.00 4 6 0.00 -0.03 0.00 0.00 -0.02 0.00 0.01 0.05 -0.01 5 6 0.00 -0.03 0.00 0.00 -0.02 0.00 0.01 -0.05 -0.01 6 6 -0.01 -0.03 0.00 -0.04 0.03 0.02 -0.01 -0.02 0.00 7 6 0.00 -0.03 -0.01 -0.01 0.00 0.01 -0.02 -0.01 0.00 8 6 0.00 -0.03 0.01 0.01 0.00 -0.01 -0.02 0.01 0.00 9 1 -0.61 -0.04 0.29 0.00 0.02 0.00 0.18 0.02 -0.09 10 1 -0.05 0.07 0.02 -0.10 0.20 0.05 0.05 -0.03 -0.02 11 1 0.05 0.07 -0.02 0.10 0.20 -0.05 0.04 0.03 -0.02 12 1 0.61 -0.04 -0.29 0.00 0.02 0.00 0.18 -0.02 -0.09 13 1 0.05 0.12 0.00 0.15 0.39 -0.02 0.19 0.45 0.00 14 1 -0.05 0.12 0.00 -0.15 0.39 0.02 0.19 -0.45 0.00 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.07 -0.01 0.00 0.43 0.01 -0.28 0.38 0.01 -0.26 19 1 0.07 -0.01 0.00 -0.43 0.01 0.28 0.38 -0.01 -0.26 37 38 39 A A A Frequencies -- 1354.7605 1381.9281 1449.3241 Red. masses -- 2.0054 1.9508 6.6474 Frc consts -- 2.1686 2.1950 8.2268 IR Inten -- 0.1101 1.9156 28.8937 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.08 0.04 -0.05 0.07 0.02 -0.17 0.36 0.08 2 6 0.06 0.08 -0.04 -0.05 -0.07 0.02 -0.17 -0.36 0.08 3 6 -0.10 -0.08 0.05 -0.06 0.00 0.03 0.19 0.11 -0.10 4 6 -0.04 0.07 0.02 0.02 0.15 -0.01 -0.03 -0.17 0.02 5 6 0.04 0.07 -0.02 0.02 -0.15 -0.01 -0.03 0.17 0.02 6 6 0.10 -0.08 -0.05 -0.06 0.00 0.03 0.19 -0.11 -0.10 7 6 -0.06 -0.06 0.01 0.07 0.04 -0.03 0.04 -0.02 -0.02 8 6 0.06 -0.06 -0.01 0.07 -0.04 -0.03 0.04 0.02 -0.02 9 1 0.19 -0.05 -0.09 0.47 0.02 -0.23 0.02 0.04 0.00 10 1 0.20 -0.45 -0.10 0.13 -0.14 -0.06 -0.22 0.31 0.11 11 1 -0.20 -0.45 0.10 0.13 0.14 -0.06 -0.22 -0.31 0.11 12 1 -0.19 -0.05 0.09 0.47 -0.02 -0.23 0.02 -0.04 0.00 13 1 0.10 0.31 0.02 -0.01 -0.21 0.01 0.02 0.07 -0.02 14 1 -0.10 0.31 -0.02 -0.01 0.21 0.01 0.02 -0.07 -0.02 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.17 -0.04 -0.14 -0.26 0.04 0.17 -0.26 0.03 0.10 19 1 -0.17 -0.04 0.14 -0.26 -0.04 0.17 -0.26 -0.03 0.10 40 41 42 A A A Frequencies -- 1532.2465 1640.4296 1651.9905 Red. masses -- 7.0103 9.5785 9.8629 Frc consts -- 9.6971 15.1866 15.8589 IR Inten -- 73.3827 3.5667 2.3388 Atom AN X Y Z X Y Z X Y Z 1 6 0.28 0.26 -0.09 0.43 0.17 -0.16 -0.14 -0.06 0.05 2 6 0.28 -0.26 -0.09 -0.43 0.17 0.16 -0.15 0.07 0.05 3 6 -0.16 0.05 0.07 0.00 0.05 0.00 -0.29 0.21 0.14 4 6 0.08 -0.02 -0.04 0.08 -0.05 -0.04 0.28 -0.32 -0.14 5 6 0.08 0.02 -0.04 -0.09 -0.06 0.04 0.28 0.32 -0.14 6 6 -0.16 -0.05 0.07 0.00 0.05 -0.01 -0.29 -0.21 0.14 7 6 -0.17 -0.19 0.11 -0.31 -0.19 0.11 0.13 0.07 -0.05 8 6 -0.17 0.19 0.11 0.30 -0.19 -0.11 0.13 -0.08 -0.05 9 1 0.24 0.04 -0.09 -0.09 0.03 0.03 -0.04 0.18 0.01 10 1 0.10 -0.08 -0.04 0.00 0.12 -0.01 0.19 -0.04 -0.10 11 1 0.10 0.08 -0.04 0.00 0.12 0.01 0.19 0.04 -0.10 12 1 0.24 -0.04 -0.09 0.09 0.04 -0.03 -0.04 -0.18 0.01 13 1 -0.24 0.21 -0.14 -0.18 0.11 0.07 0.08 -0.04 -0.04 14 1 -0.23 -0.21 -0.14 0.18 0.11 -0.07 0.08 0.04 -0.04 15 16 -0.02 0.00 -0.02 0.00 0.01 0.00 0.00 0.00 0.00 16 8 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.09 -0.12 -0.06 0.06 -0.17 -0.06 -0.01 0.06 0.03 19 1 -0.09 0.12 -0.06 -0.06 -0.17 0.06 -0.01 -0.07 0.03 43 44 45 A A A Frequencies -- 1729.2974 2698.7173 2702.1215 Red. masses -- 9.5875 1.0940 1.0953 Frc consts -- 16.8926 4.6943 4.7117 IR Inten -- 0.4859 17.2351 90.0452 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 0.00 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.10 0.00 0.04 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.37 -0.16 -0.18 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.33 0.22 0.16 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.33 0.22 -0.16 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.37 -0.16 0.18 0.00 0.00 0.00 0.00 0.00 0.00 7 6 -0.01 -0.02 0.01 -0.03 0.04 0.04 0.03 -0.04 -0.04 8 6 0.01 -0.02 -0.01 0.03 0.04 -0.04 0.03 0.04 -0.04 9 1 -0.08 -0.17 0.03 0.00 0.03 0.00 0.00 0.03 0.00 10 1 -0.03 -0.27 0.02 -0.01 -0.01 0.00 0.00 0.00 0.00 11 1 0.03 -0.27 -0.02 0.01 -0.01 0.00 0.00 0.00 0.00 12 1 0.08 -0.17 -0.03 0.00 0.03 0.00 0.00 -0.02 0.00 13 1 -0.01 0.00 -0.02 0.39 -0.15 -0.43 -0.38 0.14 0.41 14 1 0.01 0.00 0.02 -0.39 -0.15 0.42 -0.38 -0.14 0.42 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.01 -0.02 0.00 -0.07 -0.36 -0.07 0.07 0.38 0.07 19 1 -0.01 -0.02 0.00 0.07 -0.36 0.07 0.07 -0.38 0.07 46 47 48 A A A Frequencies -- 2744.0369 2748.4203 2753.7108 Red. masses -- 1.0696 1.0690 1.0716 Frc consts -- 4.7450 4.7575 4.7877 IR Inten -- 43.4895 53.1255 58.7500 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 -0.03 0.00 0.00 -0.04 0.00 0.00 -0.04 0.00 4 6 0.03 0.02 -0.02 0.03 0.01 -0.01 -0.03 -0.02 0.01 5 6 -0.03 0.02 0.02 0.03 -0.01 -0.01 0.03 -0.02 -0.01 6 6 0.00 -0.03 0.00 0.00 0.04 0.00 0.00 -0.04 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 9 1 -0.01 0.46 0.00 -0.01 0.57 0.00 -0.01 0.51 0.00 10 1 -0.42 -0.24 0.21 -0.33 -0.19 0.16 0.36 0.20 -0.17 11 1 0.42 -0.24 -0.21 -0.33 0.19 0.16 -0.36 0.20 0.17 12 1 0.01 0.46 0.00 -0.01 -0.57 0.00 0.01 0.51 0.00 13 1 -0.02 0.01 0.02 0.03 -0.01 -0.03 -0.08 0.04 0.09 14 1 0.02 0.01 -0.02 0.03 0.01 -0.03 0.08 0.04 -0.09 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.01 0.00 0.00 0.03 0.01 -0.02 -0.16 -0.04 19 1 0.00 0.01 0.00 0.00 -0.03 0.01 0.02 -0.16 0.04 49 50 51 A A A Frequencies -- 2761.0024 2761.6568 2770.5799 Red. masses -- 1.0554 1.0756 1.0578 Frc consts -- 4.7404 4.8335 4.7838 IR Inten -- 421.2145 249.5598 21.1000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.01 0.00 0.00 -0.03 0.00 0.00 0.02 0.00 4 6 0.01 0.01 0.00 -0.04 -0.02 0.02 0.01 0.01 -0.01 5 6 -0.01 0.01 0.00 -0.04 0.02 0.02 0.01 -0.01 -0.01 6 6 0.00 0.01 0.00 0.00 0.03 0.00 0.00 -0.02 0.00 7 6 0.02 0.04 -0.01 -0.01 -0.01 0.01 -0.02 -0.03 0.01 8 6 -0.02 0.03 0.01 -0.01 0.01 0.01 -0.02 0.03 0.01 9 1 0.00 -0.16 0.00 -0.01 0.35 0.00 0.00 -0.20 0.00 10 1 -0.11 -0.06 0.05 0.42 0.24 -0.21 -0.16 -0.09 0.08 11 1 0.09 -0.05 -0.04 0.43 -0.25 -0.21 -0.16 0.09 0.08 12 1 0.00 -0.14 0.00 -0.01 -0.36 0.00 0.00 0.20 0.00 13 1 -0.23 0.12 0.26 0.10 -0.05 -0.11 0.23 -0.11 -0.26 14 1 0.22 0.11 -0.25 0.11 0.06 -0.13 0.23 0.11 -0.26 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.07 -0.56 -0.12 0.03 0.21 0.05 0.06 0.51 0.12 19 1 0.07 -0.55 0.12 0.03 -0.24 0.06 0.06 -0.52 0.12 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 16 and mass 31.97207 Atom 16 has atomic number 8 and mass 15.99491 Atom 17 has atomic number 8 and mass 15.99491 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 899.958722574.208732757.07041 X 0.99977 -0.00001 -0.02125 Y 0.00001 1.00000 -0.00018 Z 0.02125 0.00018 0.99977 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09624 0.03365 0.03142 Rotational constants (GHZ): 2.00536 0.70109 0.65459 1 imaginary frequencies ignored. Zero-point vibrational energy 345404.1 (Joules/Mol) 82.55355 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 105.94 111.85 141.00 215.74 238.00 (Kelvin) 327.50 347.38 413.90 526.89 590.26 636.67 646.43 699.74 803.37 1019.03 1049.50 1066.61 1169.75 1180.70 1236.66 1286.71 1358.97 1375.28 1376.41 1404.53 1418.12 1474.92 1509.46 1587.72 1676.20 1716.98 1759.90 1825.54 1877.17 1890.71 1949.20 1988.28 2085.25 2204.56 2360.21 2376.84 2488.07 3882.85 3887.75 3948.05 3954.36 3961.97 3972.46 3973.40 3986.24 Zero-point correction= 0.131557 (Hartree/Particle) Thermal correction to Energy= 0.141998 Thermal correction to Enthalpy= 0.142942 Thermal correction to Gibbs Free Energy= 0.095060 Sum of electronic and zero-point Energies= 0.135559 Sum of electronic and thermal Energies= 0.145999 Sum of electronic and thermal Enthalpies= 0.146944 Sum of electronic and thermal Free Energies= 0.099062 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 89.105 38.333 100.776 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 30.236 Vibrational 87.327 32.371 29.275 Vibration 1 0.599 1.966 4.054 Vibration 2 0.599 1.964 3.947 Vibration 3 0.603 1.951 3.494 Vibration 4 0.618 1.903 2.673 Vibration 5 0.624 1.885 2.487 Vibration 6 0.651 1.799 1.898 Vibration 7 0.658 1.777 1.792 Vibration 8 0.685 1.697 1.488 Vibration 9 0.739 1.542 1.096 Vibration 10 0.774 1.448 0.926 Vibration 11 0.802 1.377 0.819 Vibration 12 0.808 1.362 0.798 Vibration 13 0.842 1.280 0.693 Vibration 14 0.914 1.121 0.527 Q Log10(Q) Ln(Q) Total Bot 0.188614D-43 -43.724426 -100.679211 Total V=0 0.613304D+17 16.787676 38.655052 Vib (Bot) 0.243532D-57 -57.613444 -132.659856 Vib (Bot) 1 0.279961D+01 0.447098 1.029482 Vib (Bot) 2 0.265016D+01 0.423273 0.974621 Vib (Bot) 3 0.209497D+01 0.321179 0.739541 Vib (Bot) 4 0.135230D+01 0.131074 0.301810 Vib (Bot) 5 0.122009D+01 0.086392 0.198925 Vib (Bot) 6 0.866163D+00 -0.062400 -0.143682 Vib (Bot) 7 0.811596D+00 -0.090660 -0.208752 Vib (Bot) 8 0.665592D+00 -0.176792 -0.407078 Vib (Bot) 9 0.498426D+00 -0.302399 -0.696300 Vib (Bot) 10 0.431171D+00 -0.365350 -0.841250 Vib (Bot) 11 0.389880D+00 -0.409069 -0.941915 Vib (Bot) 12 0.381900D+00 -0.418051 -0.962597 Vib (Bot) 13 0.342011D+00 -0.465960 -1.072912 Vib (Bot) 14 0.278792D+00 -0.554719 -1.277288 Vib (V=0) 0.791878D+03 2.898658 6.674407 Vib (V=0) 1 0.334391D+01 0.524255 1.207142 Vib (V=0) 2 0.319692D+01 0.504732 1.162187 Vib (V=0) 3 0.265381D+01 0.423871 0.975998 Vib (V=0) 4 0.194178D+01 0.288200 0.663605 Vib (V=0) 5 0.181857D+01 0.259729 0.598049 Vib (V=0) 6 0.150012D+01 0.176126 0.405545 Vib (V=0) 7 0.145325D+01 0.162341 0.373803 Vib (V=0) 8 0.133247D+01 0.124659 0.287037 Vib (V=0) 9 0.120599D+01 0.081345 0.187305 Vib (V=0) 10 0.116023D+01 0.064546 0.148622 Vib (V=0) 11 0.113404D+01 0.054628 0.125787 Vib (V=0) 12 0.112916D+01 0.052757 0.121478 Vib (V=0) 13 0.110578D+01 0.043669 0.100553 Vib (V=0) 14 0.107247D+01 0.030386 0.069967 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.904698D+06 5.956504 13.715356 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000064446 0.000059487 -0.000000168 2 6 -0.000007782 0.000018494 0.000012232 3 6 -0.000007951 -0.000001667 0.000005953 4 6 0.000004920 0.000005113 -0.000010561 5 6 0.000002653 -0.000003512 -0.000005089 6 6 -0.000006614 0.000002138 0.000005873 7 6 0.000083273 -0.000067769 0.000000210 8 6 -0.000018460 0.000004520 -0.000014819 9 1 0.000001136 -0.000000244 0.000003761 10 1 0.000002620 -0.000000045 0.000005288 11 1 -0.000000377 0.000000301 -0.000001673 12 1 -0.000000680 0.000000133 -0.000000624 13 1 -0.000005467 -0.000000514 -0.000004469 14 1 0.000011661 0.000003787 0.000005138 15 16 0.000006661 -0.000027842 0.000006509 16 8 -0.000000802 0.000012236 -0.000002252 17 8 0.000000594 0.000002446 -0.000000391 18 1 0.000003253 -0.000006101 0.000001347 19 1 -0.000004193 -0.000000963 -0.000006264 ------------------------------------------------------------------- Cartesian Forces: Max 0.000083273 RMS 0.000019715 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000095882 RMS 0.000010587 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.04200 0.00526 0.00664 0.00669 0.00752 Eigenvalues --- 0.00852 0.01093 0.01481 0.01735 0.01964 Eigenvalues --- 0.02183 0.02273 0.02384 0.02408 0.02884 Eigenvalues --- 0.03022 0.03192 0.03766 0.04069 0.04336 Eigenvalues --- 0.04549 0.04990 0.04999 0.05699 0.10314 Eigenvalues --- 0.10930 0.11041 0.11053 0.12195 0.12765 Eigenvalues --- 0.14794 0.14944 0.16011 0.25635 0.25676 Eigenvalues --- 0.26054 0.26206 0.27065 0.27391 0.27709 Eigenvalues --- 0.27990 0.31689 0.35715 0.39203 0.42878 Eigenvalues --- 0.49759 0.52288 0.57005 0.60759 0.63733 Eigenvalues --- 0.70470 Eigenvectors required to have negative eigenvalues: R14 R17 D9 D19 D12 1 0.56803 0.56786 -0.24235 0.24212 -0.19993 D22 A31 A22 A28 R3 1 0.19974 -0.12037 -0.10395 -0.10371 -0.09802 Angle between quadratic step and forces= 72.16 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00035140 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75868 -0.00001 0.00000 0.00002 0.00002 2.75870 R2 2.75389 0.00000 0.00000 0.00002 0.00002 2.75391 R3 2.59727 -0.00010 0.00000 -0.00024 -0.00024 2.59703 R4 2.75394 0.00000 0.00000 -0.00003 -0.00003 2.75391 R5 2.59696 0.00000 0.00000 0.00007 0.00007 2.59703 R6 2.56039 0.00001 0.00000 0.00002 0.00002 2.56041 R7 2.05960 0.00000 0.00000 0.00000 0.00000 2.05960 R8 2.73629 0.00000 0.00000 0.00000 0.00000 2.73629 R9 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R10 2.56041 0.00000 0.00000 0.00000 0.00000 2.56041 R11 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R12 2.05960 0.00000 0.00000 0.00000 0.00000 2.05960 R13 2.05205 0.00000 0.00000 -0.00001 -0.00001 2.05203 R14 4.47379 0.00000 0.00000 0.00105 0.00105 4.47484 R15 2.04848 -0.00001 0.00000 -0.00001 -0.00001 2.04847 R16 2.05201 0.00000 0.00000 0.00002 0.00002 2.05203 R17 4.47592 -0.00002 0.00000 -0.00109 -0.00109 4.47484 R18 2.04846 0.00000 0.00000 0.00001 0.00001 2.04847 R19 2.69422 0.00000 0.00000 0.00000 0.00000 2.69421 R20 2.69084 0.00000 0.00000 0.00001 0.00001 2.69085 A1 2.05910 0.00000 0.00000 0.00000 0.00000 2.05910 A2 2.09122 0.00000 0.00000 -0.00007 -0.00007 2.09115 A3 2.11844 0.00000 0.00000 0.00008 0.00008 2.11851 A4 2.05909 0.00000 0.00000 0.00001 0.00001 2.05910 A5 2.09121 0.00000 0.00000 -0.00007 -0.00007 2.09115 A6 2.11847 0.00000 0.00000 0.00004 0.00004 2.11851 A7 2.11904 0.00000 0.00000 0.00000 0.00000 2.11904 A8 2.04452 0.00000 0.00000 0.00000 0.00000 2.04453 A9 2.11949 0.00000 0.00000 -0.00001 -0.00001 2.11949 A10 2.10477 0.00000 0.00000 0.00000 0.00000 2.10477 A11 2.12273 0.00000 0.00000 0.00000 0.00000 2.12273 A12 2.05568 0.00000 0.00000 0.00000 0.00000 2.05568 A13 2.10476 0.00000 0.00000 0.00001 0.00001 2.10477 A14 2.05568 0.00000 0.00000 0.00000 0.00000 2.05568 A15 2.12274 0.00000 0.00000 -0.00001 -0.00001 2.12273 A16 2.11905 0.00000 0.00000 -0.00001 -0.00001 2.11904 A17 2.04453 0.00000 0.00000 -0.00001 -0.00001 2.04453 A18 2.11947 0.00000 0.00000 0.00001 0.00001 2.11949 A19 2.16671 0.00001 0.00000 0.00019 0.00019 2.16689 A20 1.59465 0.00001 0.00000 -0.00025 -0.00025 1.59440 A21 2.11517 -0.00001 0.00000 0.00004 0.00004 2.11521 A22 1.44650 -0.00001 0.00000 -0.00035 -0.00035 1.44614 A23 1.95099 0.00000 0.00000 -0.00007 -0.00007 1.95092 A24 1.97770 -0.00001 0.00000 0.00018 0.00018 1.97789 A25 2.16712 -0.00001 0.00000 -0.00022 -0.00022 2.16689 A26 1.59417 0.00000 0.00000 0.00024 0.00024 1.59440 A27 2.11520 0.00001 0.00000 0.00001 0.00001 2.11521 A28 1.44568 0.00001 0.00000 0.00047 0.00047 1.44615 A29 1.95083 0.00000 0.00000 0.00009 0.00009 1.95092 A30 1.97829 -0.00001 0.00000 -0.00040 -0.00040 1.97788 A31 1.27909 -0.00001 0.00000 -0.00010 -0.00010 1.27900 A32 1.86975 0.00000 0.00000 -0.00034 -0.00034 1.86940 A33 1.98225 0.00000 0.00000 0.00016 0.00016 1.98242 A34 1.86889 0.00000 0.00000 0.00051 0.00051 1.86940 A35 1.98266 0.00001 0.00000 -0.00025 -0.00025 1.98242 A36 2.24420 0.00000 0.00000 -0.00002 -0.00002 2.24419 D1 -0.00034 0.00000 0.00000 0.00034 0.00034 0.00000 D2 -2.96289 0.00000 0.00000 0.00044 0.00044 -2.96244 D3 2.96207 0.00000 0.00000 0.00037 0.00037 2.96244 D4 -0.00047 0.00000 0.00000 0.00047 0.00047 0.00000 D5 -0.02529 0.00000 0.00000 -0.00006 -0.00006 -0.02534 D6 3.13356 0.00000 0.00000 -0.00015 -0.00015 3.13341 D7 -2.98476 0.00000 0.00000 -0.00007 -0.00007 -2.98483 D8 0.17408 0.00000 0.00000 -0.00017 -0.00017 0.17392 D9 0.64367 0.00000 0.00000 -0.00076 -0.00076 0.64290 D10 -0.79307 -0.00001 0.00000 -0.00016 -0.00016 -0.79322 D11 -2.86135 0.00000 0.00000 -0.00022 -0.00022 -2.86157 D12 -2.68334 0.00000 0.00000 -0.00074 -0.00074 -2.68408 D13 2.16311 0.00000 0.00000 -0.00013 -0.00013 2.16298 D14 0.09483 0.00000 0.00000 -0.00020 -0.00020 0.09463 D15 0.02568 0.00000 0.00000 -0.00034 -0.00034 0.02534 D16 -3.13300 0.00000 0.00000 -0.00040 -0.00040 -3.13341 D17 2.98529 0.00000 0.00000 -0.00045 -0.00045 2.98483 D18 -0.17340 0.00000 0.00000 -0.00052 -0.00052 -0.17392 D19 -0.64222 0.00000 0.00000 -0.00068 -0.00068 -0.64290 D20 0.79316 0.00001 0.00000 0.00006 0.00006 0.79322 D21 2.86183 0.00000 0.00000 -0.00026 -0.00026 2.86157 D22 2.68465 0.00000 0.00000 -0.00057 -0.00057 2.68408 D23 -2.16315 0.00000 0.00000 0.00017 0.00017 -2.16298 D24 -0.09448 0.00000 0.00000 -0.00015 -0.00015 -0.09463 D25 -0.02604 0.00000 0.00000 0.00004 0.00004 -0.02600 D26 3.12080 0.00000 0.00000 -0.00012 -0.00012 3.12068 D27 3.13338 0.00000 0.00000 0.00011 0.00011 3.13349 D28 -0.00296 0.00000 0.00000 -0.00006 -0.00006 -0.00302 D29 -0.00026 0.00000 0.00000 0.00026 0.00026 0.00000 D30 -3.13690 0.00000 0.00000 0.00020 0.00020 -3.13670 D31 3.13627 0.00000 0.00000 0.00042 0.00042 3.13670 D32 -0.00036 0.00000 0.00000 0.00036 0.00036 0.00000 D33 0.02625 0.00000 0.00000 -0.00025 -0.00025 0.02600 D34 -3.13334 0.00000 0.00000 -0.00015 -0.00015 -3.13349 D35 -3.12049 0.00000 0.00000 -0.00019 -0.00019 -3.12068 D36 0.00311 0.00000 0.00000 -0.00009 -0.00009 0.00302 D37 0.87949 0.00001 0.00000 0.00024 0.00024 0.87973 D38 2.68067 0.00001 0.00000 0.00084 0.00084 2.68151 D39 -1.02233 0.00001 0.00000 0.00057 0.00057 -1.02176 D40 -1.28908 0.00000 0.00000 0.00000 0.00000 -1.28909 D41 0.51210 0.00000 0.00000 0.00060 0.00060 0.51270 D42 3.09228 0.00000 0.00000 0.00033 0.00033 3.09261 D43 3.06212 0.00000 0.00000 0.00021 0.00021 3.06233 D44 -1.41989 0.00000 0.00000 0.00082 0.00082 -1.41907 D45 1.16030 0.00000 0.00000 0.00055 0.00055 1.16084 D46 -0.87970 0.00001 0.00000 -0.00003 -0.00003 -0.87973 D47 -2.68200 0.00001 0.00000 0.00049 0.00049 -2.68152 D48 1.02160 0.00000 0.00000 0.00016 0.00016 1.02176 D49 1.28940 0.00000 0.00000 -0.00031 -0.00031 1.28909 D50 -0.51290 0.00000 0.00000 0.00020 0.00020 -0.51270 D51 -3.09248 -0.00001 0.00000 -0.00013 -0.00013 -3.09261 D52 -3.06230 0.00000 0.00000 -0.00003 -0.00003 -3.06233 D53 1.41859 0.00001 0.00000 0.00048 0.00048 1.41907 D54 -1.16100 0.00000 0.00000 0.00015 0.00015 -1.16084 Item Value Threshold Converged? Maximum Force 0.000096 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.001478 0.001800 YES RMS Displacement 0.000351 0.001200 YES Predicted change in Energy=-5.660837D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4598 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4573 -DE/DX = 0.0 ! ! R3 R(1,7) 1.3744 -DE/DX = -0.0001 ! ! R4 R(2,3) 1.4573 -DE/DX = 0.0 ! ! R5 R(2,8) 1.3743 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3549 -DE/DX = 0.0 ! ! R7 R(3,9) 1.0899 -DE/DX = 0.0 ! ! R8 R(4,5) 1.448 -DE/DX = 0.0 ! ! R9 R(4,10) 1.0895 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3549 -DE/DX = 0.0 ! ! R11 R(5,11) 1.0895 -DE/DX = 0.0 ! ! R12 R(6,12) 1.0899 -DE/DX = 0.0 ! ! R13 R(7,13) 1.0859 -DE/DX = 0.0 ! ! R14 R(7,15) 2.3674 -DE/DX = 0.0 ! ! R15 R(7,18) 1.084 -DE/DX = 0.0 ! ! R16 R(8,14) 1.0859 -DE/DX = 0.0 ! ! R17 R(8,15) 2.3686 -DE/DX = 0.0 ! ! R18 R(8,19) 1.084 -DE/DX = 0.0 ! ! R19 R(15,16) 1.4257 -DE/DX = 0.0 ! ! R20 R(15,17) 1.4239 -DE/DX = 0.0 ! ! A1 A(2,1,6) 117.9777 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.8179 -DE/DX = 0.0 ! ! A3 A(6,1,7) 121.3775 -DE/DX = 0.0 ! ! A4 A(1,2,3) 117.9771 -DE/DX = 0.0 ! ! A5 A(1,2,8) 119.8176 -DE/DX = 0.0 ! ! A6 A(3,2,8) 121.3796 -DE/DX = 0.0 ! ! A7 A(2,3,4) 121.412 -DE/DX = 0.0 ! ! A8 A(2,3,9) 117.1426 -DE/DX = 0.0 ! ! A9 A(4,3,9) 121.4379 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.5942 -DE/DX = 0.0 ! ! A11 A(3,4,10) 121.6236 -DE/DX = 0.0 ! ! A12 A(5,4,10) 117.7815 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.5938 -DE/DX = 0.0 ! ! A14 A(4,5,11) 117.7818 -DE/DX = 0.0 ! ! A15 A(6,5,11) 121.6238 -DE/DX = 0.0 ! ! A16 A(1,6,5) 121.4126 -DE/DX = 0.0 ! ! A17 A(1,6,12) 117.143 -DE/DX = 0.0 ! ! A18 A(5,6,12) 121.4368 -DE/DX = 0.0 ! ! A19 A(1,7,13) 124.1432 -DE/DX = 0.0 ! ! A20 A(1,7,15) 91.3669 -DE/DX = 0.0 ! ! A21 A(1,7,18) 121.1901 -DE/DX = 0.0 ! ! A22 A(13,7,15) 82.8781 -DE/DX = 0.0 ! ! A23 A(13,7,18) 111.7832 -DE/DX = 0.0 ! ! A24 A(15,7,18) 113.314 -DE/DX = 0.0 ! ! A25 A(2,8,14) 124.1668 -DE/DX = 0.0 ! ! A26 A(2,8,15) 91.339 -DE/DX = 0.0 ! ! A27 A(2,8,19) 121.192 -DE/DX = 0.0 ! ! A28 A(14,8,15) 82.8312 -DE/DX = 0.0 ! ! A29 A(14,8,19) 111.7741 -DE/DX = 0.0 ! ! A30 A(15,8,19) 113.3475 -DE/DX = 0.0 ! ! A31 A(7,15,8) 73.2867 -DE/DX = 0.0 ! ! A32 A(7,15,16) 107.1287 -DE/DX = 0.0 ! ! A33 A(7,15,17) 113.5747 -DE/DX = 0.0 ! ! A34 A(8,15,16) 107.0796 -DE/DX = 0.0 ! ! A35 A(8,15,17) 113.5982 -DE/DX = 0.0 ! ! A36 A(16,15,17) 128.5834 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.0196 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -169.7609 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 169.7143 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) -0.0271 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -1.4489 -DE/DX = 0.0 ! ! D6 D(2,1,6,12) 179.5396 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) -171.0143 -DE/DX = 0.0 ! ! D8 D(7,1,6,12) 9.9742 -DE/DX = 0.0 ! ! D9 D(2,1,7,13) 36.8793 -DE/DX = 0.0 ! ! D10 D(2,1,7,15) -45.4394 -DE/DX = 0.0 ! ! D11 D(2,1,7,18) -163.9434 -DE/DX = 0.0 ! ! D12 D(6,1,7,13) -153.7441 -DE/DX = 0.0 ! ! D13 D(6,1,7,15) 123.9372 -DE/DX = 0.0 ! ! D14 D(6,1,7,18) 5.4332 -DE/DX = 0.0 ! ! D15 D(1,2,3,4) 1.4715 -DE/DX = 0.0 ! ! D16 D(1,2,3,9) -179.5078 -DE/DX = 0.0 ! ! D17 D(8,2,3,4) 171.0442 -DE/DX = 0.0 ! ! D18 D(8,2,3,9) -9.9351 -DE/DX = 0.0 ! ! D19 D(1,2,8,14) -36.7967 -DE/DX = 0.0 ! ! D20 D(1,2,8,15) 45.4447 -DE/DX = 0.0 ! ! D21 D(1,2,8,19) 163.9707 -DE/DX = 0.0 ! ! D22 D(3,2,8,14) 153.8192 -DE/DX = 0.0 ! ! D23 D(3,2,8,15) -123.9394 -DE/DX = 0.0 ! ! D24 D(3,2,8,19) -5.4134 -DE/DX = 0.0 ! ! D25 D(2,3,4,5) -1.4921 -DE/DX = 0.0 ! ! D26 D(2,3,4,10) 178.8089 -DE/DX = 0.0 ! ! D27 D(9,3,4,5) 179.5293 -DE/DX = 0.0 ! ! D28 D(9,3,4,10) -0.1697 -DE/DX = 0.0 ! ! D29 D(3,4,5,6) -0.0151 -DE/DX = 0.0 ! ! D30 D(3,4,5,11) -179.731 -DE/DX = 0.0 ! ! D31 D(10,4,5,6) 179.6953 -DE/DX = 0.0 ! ! D32 D(10,4,5,11) -0.0207 -DE/DX = 0.0 ! ! D33 D(4,5,6,1) 1.5041 -DE/DX = 0.0 ! ! D34 D(4,5,6,12) -179.5269 -DE/DX = 0.0 ! ! D35 D(11,5,6,1) -178.7911 -DE/DX = 0.0 ! ! D36 D(11,5,6,12) 0.1779 -DE/DX = 0.0 ! ! D37 D(1,7,15,8) 50.3912 -DE/DX = 0.0 ! ! D38 D(1,7,15,16) 153.5911 -DE/DX = 0.0 ! ! D39 D(1,7,15,17) -58.5751 -DE/DX = 0.0 ! ! D40 D(13,7,15,8) -73.8589 -DE/DX = 0.0 ! ! D41 D(13,7,15,16) 29.341 -DE/DX = 0.0 ! ! D42 D(13,7,15,17) 177.1748 -DE/DX = 0.0 ! ! D43 D(18,7,15,8) 175.4465 -DE/DX = 0.0 ! ! D44 D(18,7,15,16) -81.3536 -DE/DX = 0.0 ! ! D45 D(18,7,15,17) 66.4802 -DE/DX = 0.0 ! ! D46 D(2,8,15,7) -50.4032 -DE/DX = 0.0 ! ! D47 D(2,8,15,16) -153.6673 -DE/DX = 0.0 ! ! D48 D(2,8,15,17) 58.5333 -DE/DX = 0.0 ! ! D49 D(14,8,15,7) 73.8772 -DE/DX = 0.0 ! ! D50 D(14,8,15,16) -29.3869 -DE/DX = 0.0 ! ! D51 D(14,8,15,17) -177.1863 -DE/DX = 0.0 ! ! D52 D(19,8,15,7) -175.4567 -DE/DX = 0.0 ! ! D53 D(19,8,15,16) 81.2793 -DE/DX = 0.0 ! ! D54 D(19,8,15,17) -66.5202 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-270|Freq|RPM6|ZDO|C8H8O2S1|RWZ15|15-Nov-201 7|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||Ti tle Card Required||0,1|C,0.8048715644,0.7416948385,0.4177855134|C,0.78 2331932,-0.7172835706,0.4622997658|C,1.952436406,-1.4343773622,-0.0280 24827|C,3.044460628,-0.7751990083,-0.4848887998|C,3.0669578647,0.67194 62325,-0.5286862853|C,1.9962341907,1.3911270395,-0.1138171401|C,-0.345 6046286,1.4509137,0.6676522679|C,-0.3889845382,-1.3740115,0.7543594192 |H,1.91775059,-2.5232494672,0.0038609913|H,3.9284432205,-1.3076465769, -0.8344029365|H,3.9668487721,1.154588945,-0.9085983712|H,1.9954094298, 2.4804860174,-0.147900258|H,-1.0907169596,1.1640304516,1.4036389932|H, -1.1246953599,-1.0196435881,1.4701000182|S,-1.6028446435,0.0140738911, -0.732187575|O,-2.9501993429,0.0482235513,-0.2672788655|O,-1.127180579 4,-0.0337244238,-2.0734705609|H,-0.4305091425,2.4968615124,0.395874941 2|H,-0.5063814038,-2.4315406821,0.5472247091||Version=EM64W-G09RevD.01 |State=1-A|HF=0.0040018|RMSD=1.668e-009|RMSF=1.972e-005|ZeroPoint=0.13 15575|Thermal=0.1419977|Dipole=1.2159331,0.007551,0.8480327|DipoleDeri v=-0.2613188,-0.0817141,-0.2667185,0.5993112,-0.078639,0.1712978,0.034 8233,-0.0152147,0.0926304,-0.2760002,0.0719463,-0.2758468,-0.5899151,- 0.0707064,-0.1523455,0.0719063,0.0239837,0.1017126,0.0487934,-0.113992 4,0.0642173,-0.0186676,-0.3031707,-0.0134653,-0.1004214,0.1033777,-0.2 452123,-0.3809733,-0.0141205,0.0001638,-0.2248099,0.0095444,-0.063845, 0.0906588,-0.0265364,-0.1128981,-0.3734883,0.0262843,0.0006323,0.24167 24,0.006202,0.0562187,0.0773108,0.0163606,-0.1179218,0.0529417,0.10620 01,0.0581154,0.0015555,-0.3120425,0.0155874,-0.1040441,-0.096168,-0.23 98643,0.0511216,0.212058,0.2973834,0.1673183,-0.4703862,0.0678452,0.17 23855,0.0524521,-0.3741127,0.0383758,-0.2104049,0.3078566,-0.1713944,- 0.4656215,-0.0708111,0.1804494,-0.0525865,-0.3669428,0.0839392,-0.0164 628,0.0267064,-0.0333813,0.3095493,-0.0223607,0.0302115,0.0002903,0.14 35628,0.2944714,-0.0441214,-0.0300174,-0.1419787,0.112942,0.0374821,-0 .0555743,0.0180141,0.1639465,0.3001202,0.0363189,-0.0334906,0.1325348, 0.1043439,-0.0330079,-0.0643426,-0.0126642,0.1669794,0.0856952,0.02503 8,0.0259354,0.0420603,0.3083527,0.0114679,0.0277115,-0.0112371,0.14289 62,0.1324729,-0.1296311,-0.0950375,-0.027236,0.0363184,-0.0243461,-0.1 208999,0.0761134,0.200947,0.1369545,0.1205889,-0.1018155,0.0167581,0.0 294017,0.0378279,-0.1240798,-0.0617634,0.2033914,1.9204149,-0.0101084, -0.0745535,-0.0158071,1.3748307,0.0103365,-0.1788364,0.0129677,1.71974 64,-1.5903892,0.0133038,-0.0377281,0.0246228,-0.6546303,0.0018701,0.32 91292,-0.0042308,-0.6226898,-0.5450435,0.0015,0.1084918,-0.0119097,-0. 6415887,-0.017839,-0.3616746,-0.0102106,-1.1908367,0.1394061,-0.052687 5,0.0154261,-0.0377905,0.352645,0.0448408,0.0475493,-0.1040368,0.16882 74,0.1423838,0.0600005,0.0103783,0.0470609,0.3525833,-0.0567485,0.0476 152,0.0910895,0.1658501|Polar=162.9030634,-1.287751,107.3618234,-13.21 35922,-1.2908907,59.6750721|HyperPolar=430.9616284,2.622633,70.5307785 ,-2.9823061,238.8618578,-0.4023456,3.655525,184.2420498,2.1603089,177. 4307415|PG=C01 [X(C8H8O2S1)]|NImag=1||0.67833149,-0.06019890,0.6198118 0,-0.16369013,-0.01650933,0.21462427,-0.09381141,0.03501009,0.01219935 ,0.68189264,-0.03842150,-0.23050583,0.01544345,0.04844173,0.61734678,0 .01413277,-0.00623818,-0.07280753,-0.16705440,-0.00316151,0.21389606,0 .02189583,0.01887766,-0.00679058,-0.16134947,0.09096429,0.04415778,0.6 6191624,0.02378882,-0.03292559,-0.01024794,0.09553686,-0.12237049,-0.0 4249603,0.10511574,0.59065543,-0.00724520,-0.00375739,0.00789794,0.034 41166,-0.04276931,-0.08364757,-0.21400405,-0.04743487,0.22524093,-0.01 787144,0.00245491,0.00529861,-0.06785396,-0.00094954,0.02832856,-0.351 55786,-0.19246096,0.12189687,0.64513756,-0.02722071,0.00064798,0.00900 291,-0.03227790,0.01185243,0.01150055,-0.13644283,-0.17676153,0.056331 45,0.09763494,0.61374750,0.00569286,-0.00074045,-0.00561687,0.03106003 ,-0.00051459,-0.00649170,0.12103118,0.08047039,-0.11002579,-0.20844101 ,-0.05047138,0.22413338,-0.06672038,0.00507124,0.02774723,-0.01707210, -0.00159312,0.00513858,0.01243312,-0.02870503,-0.00237971,-0.07135900, -0.03365217,0.00247093,0.63873520,0.03654485,0.00991048,-0.01339188,0. 02804392,-0.00067811,-0.00950353,-0.06624935,-0.04435475,0.02857751,0. 02772718,-0.26484782,-0.00605133,-0.11069969,0.62526200,0.02895232,-0. 00144832,-0.00569644,0.00402984,0.00026630,-0.00508702,-0.00039929,0.0 1291127,0.00618978,0.00098284,0.01790265,-0.06818993,-0.20072444,0.032 70276,0.21898327,-0.16702070,-0.08662421,0.05088589,0.02050160,-0.0208 8974,-0.00523946,-0.03090995,-0.00112229,0.01304450,0.01531823,0.06421 176,-0.00470839,-0.34098326,0.14840059,0.10984619,0.65497757,-0.091794 89,-0.11149333,0.04287236,-0.02581808,-0.03053241,0.01281964,0.0026646 9,-0.00656215,-0.00085815,0.02659525,-0.04955067,-0.00953376,0.2044108 5,-0.19557385,-0.07914399,-0.11974017,0.60242224,0.04141826,0.04344029 ,-0.08885320,-0.00557106,0.00634568,0.00689481,0.01294984,0.00049814,- 0.00584966,-0.00489493,-0.02516911,0.00850575,0.10806183,-0.05498730,- 0.10174278,-0.20585624,0.03124177,0.22037054,-0.28430737,0.12433951,0. 05317134,0.04159335,0.07666788,-0.01592231,-0.01816315,0.00150796,0.01 129357,0.01012496,0.02102083,-0.00404407,0.01057644,-0.02667873,-0.002 87727,-0.07745190,0.00443921,0.03619849,0.48726414,0.19242872,-0.18027 416,-0.03396012,0.03022082,-0.03715502,-0.00567710,-0.00087130,-0.0029 8442,-0.00002890,0.00038665,-0.00008760,-0.00027259,-0.00212681,-0.000 07226,0.00079765,-0.00007646,0.00885404,-0.00216296,-0.19747615,0.4873 4324,0.09517090,-0.05720587,-0.07764265,0.01652488,0.01350094,0.001683 59,-0.00525050,0.00099265,0.00580783,0.00291130,0.00610602,-0.00110752 ,0.00469304,-0.00515806,0.00006983,0.01403789,-0.00420547,0.00421074,- 0.20955943,-0.04666999,0.22877820,0.03820653,-0.07980973,-0.01088420,- 0.29420227,-0.11744600,0.06186850,-0.07742332,0.00044568,0.03636586,0. 01144557,0.02608602,-0.00449604,0.00944599,-0.02151216,-0.00274217,-0. 01815296,-0.00035150,0.01134522,-0.06043451,-0.00567502,-0.02378807,0. 49959560,-0.03149908,-0.03415439,0.00839641,-0.18274969,-0.16502701,0. 03793196,0.00359810,0.00918826,0.00073486,0.00206772,-0.00068290,-0.00 066658,-0.00051394,0.00021848,0.00031575,0.00101358,-0.00301680,0.0002 2127,0.00578321,-0.00909605,0.00666759,0.18416064,0.48082391,0.0180092 6,-0.01170083,0.00203594,0.10857848,0.05977569,-0.08347236,0.01408730, 0.00346027,0.00385801,0.00471176,0.00501646,-0.00019163,0.00274233,-0. 00623939,-0.00074933,-0.00531971,-0.00029096,0.00583202,-0.02431379,-0 .00599264,-0.01023661,-0.22003004,0.03734433,0.22357788,-0.00190146,0. 00056481,0.00175199,-0.00466111,0.02591350,0.00438689,-0.03495263,-0.0 0540422,-0.00263635,-0.00592437,-0.02800705,0.00545019,-0.00091928,-0. 00089149,0.00370511,0.00015533,0.00008497,-0.00010082,0.00002952,0.000 59929,-0.00016984,-0.00139099,0.00065257,0.00015470,0.05119913,0.00118 552,0.00026628,-0.00068030,0.01329212,-0.02511199,-0.00517593,-0.00548 234,-0.21845189,0.00517182,-0.01498835,-0.02767723,0.00683212,-0.00124 645,-0.00049320,0.00059754,-0.00010107,0.00056039,0.00010673,-0.000048 42,-0.00019065,0.00021333,0.00066658,-0.00069314,0.00008232,0.00752797 ,0.27123043,0.00132298,-0.00107949,0.00141403,0.00532850,-0.00948094,0 .00462237,-0.00296960,0.00528388,-0.04038463,0.00523003,0.01165920,0.0 0388939,0.00347048,0.00093648,0.00651167,0.00029366,0.00009885,-0.0001 4897,-0.00023620,-0.00012064,-0.00020287,-0.00007440,-0.00058593,-0.00 077660,-0.01178665,-0.00704345,0.02750009,0.00031103,-0.00050470,-0.00 015392,-0.00047469,-0.00039857,0.00351851,-0.03582724,0.00461835,0.016 78303,-0.15685755,0.07351024,0.04529794,-0.00097929,0.01017482,0.00290 892,0.00029175,-0.00044145,0.00075266,-0.00035291,-0.00017795,-0.00027 847,-0.00039934,0.00014739,-0.00014604,-0.00062500,-0.00069491,-0.0006 5561,0.19418388,-0.00014043,0.00024041,0.00010853,-0.00113285,-0.00116 353,0.00047730,-0.00844258,0.00741668,0.00350956,0.07337095,-0.0782155 7,-0.02918018,0.02325549,-0.02982597,-0.00869845,-0.00051872,-0.003048 73,0.00034641,0.00009400,0.00017919,0.00003985,-0.00034737,0.00009626, 0.00025607,-0.00080639,0.00058563,0.00026796,-0.08599767,0.10464644,-0 .00005216,-0.00019391,0.00011927,0.00377171,0.00077855,0.00657081,0.01 723746,-0.00189930,-0.00111898,0.04508970,-0.02924868,-0.06007094,0.00 266556,-0.00336984,0.00583357,0.00064032,0.00035655,0.00168266,-0.0002 4972,0.00013127,-0.00033231,-0.00018684,-0.00028348,-0.00048471,-0.000 67574,0.00020034,-0.00200863,-0.06791132,0.03328253,0.05012924,-0.0004 2073,0.00058673,0.00347637,0.00033127,0.00049144,-0.00018803,0.0003185 4,0.00038054,0.00072061,-0.00204100,-0.01082178,0.00384400,-0.16128832 ,-0.06798699,0.05044568,-0.03564523,-0.00226400,0.01685662,-0.00039493 ,-0.00014195,-0.00014680,-0.00035106,0.00017685,-0.00029106,-0.0000009 4,-0.00008633,-0.00016569,0.00067682,0.00024412,-0.00034034,0.19935398 ,0.00133492,-0.00127123,-0.00011254,0.00013412,0.00022547,-0.00011050, 0.00045118,-0.00310307,-0.00008022,-0.02390160,-0.02791486,0.01066342, -0.06785877,-0.07032146,0.02841803,0.01080701,0.00706413,-0.00453337,0 .00035010,0.00008896,-0.00028693,-0.00009289,0.00016477,-0.00006135,-0 .00041159,-0.00022801,0.00015320,-0.00030674,-0.00068252,0.00014247,0. 07871027,0.09544671,0.00367853,-0.00042000,0.00662546,-0.00005263,0.00 018867,0.00011360,0.00060224,-0.00008739,0.00171004,0.00422783,0.00534 026,0.00498400,0.05023117,0.02848959,-0.06353381,0.01668601,0.00086767 ,-0.00094831,-0.00020076,0.00025507,-0.00048564,-0.00024956,-0.0001540 1,-0.00032058,-0.00016494,0.00002261,-0.00035766,-0.00032756,-0.000091 04,-0.00000104,-0.07389734,-0.03394548,0.05415864,-0.00588716,-0.02617 851,0.00614877,-0.00195002,-0.00038706,0.00180164,0.00015486,-0.000078 83,-0.00009922,-0.00084700,0.00112502,0.00362879,-0.00460260,0.0275474 1,0.00358004,-0.03480020,-0.00047506,-0.00277628,-0.00143131,-0.000618 58,0.00019002,0.00001164,-0.00061538,-0.00013897,-0.00013403,-0.000048 47,-0.00032973,0.00001403,0.00039346,-0.00018988,-0.00057810,0.0007996 4,-0.00073249,0.05092713,-0.01351807,-0.02290390,0.00671784,-0.0010327 5,0.00042325,0.00068678,0.00013137,0.00054399,-0.00014580,0.00146274,- 0.00064065,-0.00028010,0.01453551,-0.03000741,-0.00495326,-0.00041788, -0.21858057,0.00571366,-0.00064590,-0.00062326,-0.00009654,0.00002869, -0.00017914,-0.00020886,0.00002517,-0.00023831,-0.00003419,0.00006832, -0.00025370,-0.00002403,0.00068936,0.00050268,-0.00033172,-0.00137812, 0.27148680,0.00646608,0.01100043,0.00363868,0.00142605,0.00109709,0.00 130635,0.00027906,-0.00015019,-0.00013216,0.00336363,-0.00060729,0.006 58620,0.00400362,-0.00978591,0.00489845,-0.00312546,0.00561272,-0.0404 0860,-0.00001966,0.00057952,-0.00080734,-0.00023601,0.00012687,-0.0001 9819,-0.00033156,0.00001047,-0.00079975,-0.00017529,-0.00015389,-0.000 34704,-0.00070732,-0.00039990,-0.00197247,-0.01151682,-0.00738424,0.02 751635,-0.03654093,0.00602599,0.02176242,-0.00487421,-0.00350801,0.000 25057,0.00151962,-0.00038665,-0.00090810,-0.00081418,-0.00159014,0.000 43041,-0.00119807,0.00183845,0.00030256,0.00174430,0.00178211,0.001910 66,-0.11101861,-0.03322504,0.08806944,0.00421256,-0.00035290,0.0023368 9,0.00000033,0.00003668,-0.00004526,0.00002225,0.00001059,0.00002490,- 0.00023510,-0.00001540,-0.00017774,0.00008886,0.00010089,-0.00000451,0 .14616104,0.00666343,0.00958712,-0.00694421,-0.00227041,-0.00345096,-0 .00024841,0.00110044,-0.00010537,-0.00032354,-0.00071886,-0.00101341,0 .00034400,-0.00031878,0.00168489,0.00016683,0.00336914,-0.00051099,0.0 0084975,-0.02756337,-0.04562870,0.03676599,0.00384194,-0.00215259,0.00 116720,-0.00005773,0.00003128,-0.00002592,0.00006444,-0.00004106,-0.00 003565,-0.00011238,-0.00006407,-0.00019500,-0.00002566,0.00001402,-0.0 0000244,0.03457914,0.05519724,0.00403092,0.00709102,-0.00148665,-0.005 73944,-0.00636625,0.00011575,0.00222318,-0.00010417,-0.00130981,-0.001 07748,-0.00251108,0.00066145,-0.00157217,0.00263212,0.00046576,0.00463 917,0.00059522,0.00253283,0.10435256,0.03752825,-0.11612079,0.00747824 ,-0.00097969,0.00296192,-0.00002507,-0.00010773,-0.00001720,0.00008670 ,-0.00005284,0.00001143,-0.00005178,0.00007657,-0.00044658,-0.00001106 ,0.00016981,0.00000982,-0.11093759,-0.03625960,0.13637969,-0.00469969, 0.00355794,0.00004253,-0.03685316,-0.00323173,0.02223147,0.00158815,-0 .00172885,0.00199672,-0.00124160,-0.00172730,0.00040423,-0.00074306,0. 00160497,0.00032390,0.00149671,0.00028213,-0.00091802,0.00410767,0.000 30323,0.00228769,-0.10904771,0.04044381,0.08455081,0.00008630,-0.00010 329,0.00000138,-0.00023143,0.00001018,-0.00017300,0.00002012,-0.000010 76,0.00002664,0.00000097,-0.00003826,-0.00004206,0.00026198,-0.0003255 1,-0.00080505,0.14386803,0.00196335,-0.00319742,0.00044389,-0.00499557 ,0.00982803,0.00558102,-0.00314254,-0.00044009,-0.00072323,0.00030568, 0.00155417,-0.00024154,0.00064733,-0.00094257,-0.00025956,-0.00101048, -0.00006300,0.00027489,-0.00356869,-0.00205448,-0.00092954,0.03581268, -0.05273969,-0.04337463,0.00002248,0.00000623,0.00000291,0.00011412,-0 .00006210,0.00017656,-0.00006096,-0.00003341,0.00003768,0.00005723,0.0 0003859,0.00002377,0.00025474,-0.00041216,0.00011823,-0.04398522,0.062 59644,-0.00566468,0.00673564,-0.00031173,0.00417072,-0.00790040,-0.001 40539,0.00482011,-0.00055465,0.00262338,-0.00167066,-0.00264570,0.0006 3765,-0.00103868,0.00263756,0.00052355,0.00228748,-0.00004042,-0.00132 898,0.00773581,0.00105587,0.00296699,0.10110015,-0.04463619,-0.1110373 9,-0.00001787,-0.00016872,0.00001958,-0.00006207,-0.00009792,-0.000453 17,0.00009225,0.00005285,0.00000616,-0.00002524,0.00010487,-0.00002506 ,-0.00082535,-0.00008596,-0.00029532,-0.10727938,0.04422127,0.13127512 ,-0.05647845,0.03026539,-0.00043148,-0.05672971,-0.02844102,0.00147622 ,0.01403386,-0.00196643,-0.00882964,-0.00613969,-0.01354022,0.00277663 ,-0.00576029,0.01386017,0.00195992,0.01418295,0.00100459,-0.00896671,0 .04344412,0.00941769,0.02784449,0.04283190,-0.00936291,0.02822558,-0.0 0012659,0.00028186,-0.00008778,-0.00019827,0.00023838,0.00023450,-0.00 019577,-0.00021218,0.00024524,-0.00014494,-0.00027738,-0.00007176,0.00 048458,-0.00448340,-0.01140139,0.00067472,0.00373852,-0.01130953,0.504 75875,-0.01947719,0.00252691,-0.00233020,0.01816289,0.00082985,0.00280 611,-0.00277508,0.00052370,0.00104710,0.00126712,-0.00055824,-0.000369 47,-0.00147104,-0.00004854,0.00044260,0.00325758,0.00038601,-0.0013768 9,0.01006055,-0.01034402,0.00526679,-0.00798492,-0.01068394,-0.0043989 2,0.00033505,0.00016712,0.00007535,-0.00027465,0.00018500,0.00013425,0 .00028611,0.00016232,-0.00012362,-0.00031683,0.00017185,-0.00005557,-0 .00212117,-0.00144791,-0.01120143,0.00151454,-0.00024386,0.01015928,-0 .01665765,0.05268511,-0.04970356,0.03670008,0.00874305,-0.05191018,-0. 03463142,0.01077724,0.01478235,-0.00175589,-0.00942981,-0.00641197,-0. 01402820,0.00252114,-0.00589091,0.01436358,0.00163492,0.01464463,0.000 69935,-0.00943425,0.06090586,0.01033711,0.01745607,0.06107730,-0.01049 284,0.01837489,0.00014269,0.00021333,0.00045333,-0.00002255,0.00025208 ,0.00047946,-0.00004626,-0.00023157,0.00050269,0.00015631,-0.00020050, 0.00047118,-0.00921697,-0.01253110,-0.02284800,-0.00894101,0.01140998, -0.02420041,-0.32863000,0.01829934,0.49157682,-0.00025153,0.00089704,- 0.00035994,-0.00030035,-0.00089393,-0.00031711,0.00038372,0.00006852,- 0.00014195,-0.00072739,-0.00044690,0.00030663,-0.00070596,0.00049371,0 .00027805,0.00037500,-0.00008936,-0.00013871,-0.00301967,-0.00241770,- 0.00297645,-0.00288813,0.00237298,-0.00316233,0.00001529,-0.00047073,0 .00003211,0.00042032,-0.00032152,-0.00016781,0.00042749,0.00029599,-0. 00018518,0.00003161,0.00046969,0.00000320,-0.00210349,-0.00047605,0.00 036614,-0.00209678,0.00054590,0.00033167,-0.42076771,0.01111138,0.1672 8264,0.44557241,0.00110033,0.00028589,0.00033018,-0.00086183,0.0005398 1,-0.00039560,0.00021844,-0.00007463,0.00009863,-0.00027155,0.00033472 ,0.00000498,0.00034056,0.00022844,-0.00004336,-0.00031789,-0.00007382, -0.00003817,-0.00202239,0.00144775,0.00120947,0.00168945,0.00139691,-0 .00123971,-0.00006483,-0.00002303,0.00001241,0.00009455,-0.00006469,-0 .00004713,-0.00011466,-0.00006995,0.00005558,0.00006252,-0.00004543,-0 .00001397,0.00028109,-0.00056679,0.00014222,-0.00011379,-0.00064780,-0 .00008543,0.01020680,-0.01317344,-0.00415363,-0.01137593,0.00742452,0. 00383737,-0.00397995,-0.00078120,0.00401618,0.00377902,-0.00099642,-0. 00152316,0.00015424,0.00093277,0.00071441,0.00142904,-0.00026741,0.000 65175,-0.00147969,-0.00017772,-0.00151039,-0.00004627,0.00094186,-0.00 807869,-0.00256830,-0.00083056,-0.00811230,0.00267742,-0.00091926,-0.0 0000663,0.00007922,-0.00005818,-0.00008131,0.00003361,-0.00002389,-0.0 0007634,-0.00002876,-0.00002498,-0.00001288,-0.00008008,-0.00005260,0. 00204341,0.00106717,0.00050435,0.00202391,-0.00105997,0.00057486,0.136 91229,-0.00367614,-0.06704625,-0.16018340,0.00466934,0.08253609,0.0042 0464,-0.00378827,-0.00018750,0.00427809,0.00364887,-0.00042192,-0.0017 0808,0.00035942,0.00059493,0.00075402,0.00154713,-0.00042527,0.0007147 2,-0.00158330,-0.00033216,-0.00173379,-0.00027071,0.00060413,-0.003031 86,-0.00205363,-0.00399089,-0.00303139,0.00194860,-0.00406436,0.000098 91,0.00001321,0.00019398,0.00001545,0.00003829,0.00011535,0.00001164,- 0.00003409,0.00012009,0.00010351,-0.00000793,0.00019901,0.00012946,0.0 0015003,0.00037892,0.00014108,-0.00014885,0.00039331,-0.07517480,0.005 24623,0.14217221,-0.01368198,0.00112654,0.02913756,0.08814228,0.001023 61,0.00034203,0.00009913,-0.00126520,0.00017737,-0.00021471,0.00051954 ,-0.00001875,0.00031858,-0.00030212,0.00024405,0.00005737,0.00023390,0 .00033221,-0.00003324,-0.00041795,-0.00001547,-0.00034754,0.00203873,0 .00161539,-0.00135933,-0.00190000,0.00176899,0.00118497,-0.00016169,-0 .00012859,-0.00014409,0.00008426,-0.00009014,-0.00009026,-0.00006415,- 0.00006159,0.00007262,0.00015217,-0.00009864,0.00013430,-0.00053415,-0 .00055546,-0.00013846,0.00047732,-0.00055619,0.00019701,0.00609699,-0. 01354310,-0.01457193,0.00022156,0.00277210,-0.00094249,-0.00621130,0.0 0731116,-0.00195967,0.00120221,-0.00186149,-0.00191894,-0.00126748,-0. 00177383,0.00079696,-0.00000557,-0.00017653,-0.00090697,-0.00080545,0. 00051768,-0.00090011,0.00084422,0.00047117,0.00082707,-0.00002714,-0.0 0015538,-0.00019202,-0.00140977,-0.00297839,-0.00003213,0.00112746,-0. 00311763,-0.00005146,-0.00044481,-0.00016193,0.00037953,-0.00035374,-0 .00030142,0.00039545,0.00032766,-0.00032719,-0.00004744,0.00044211,-0. 00019732,-0.00059017,0.00003428,0.00061140,-0.00062215,0.00005714,0.00 060263,0.17075586,-0.01502141,-0.42318686,-0.00109264,-0.00047896,-0.0 1379741,-0.16472950,0.01581139,0.44636287,-0.00572622,0.03007722,-0.00 335188,-0.00122336,0.00084831,0.00337018,-0.00023238,0.00059495,0.0000 6033,0.00006509,0.00036044,-0.00015855,0.00037616,-0.00026925,-0.00010 921,-0.00210734,0.00056371,-0.00097178,-0.03746425,0.01081455,-0.00526 009,-0.00008763,-0.00069613,-0.00027305,-0.00006358,0.00009608,0.00015 123,0.00000451,-0.00000587,0.00001492,0.00000829,-0.00004367,0.0001564 0,-0.00088888,-0.00010847,0.00033678,0.00204189,-0.01342638,0.00807764 ,0.00011176,-0.00000844,-0.00000279,0.00056923,-0.00258024,-0.00015680 ,-0.00032059,0.00036246,0.00011195,-0.00011554,0.00000524,-0.00003807, 0.04508985,0.01831592,-0.02627971,0.00231339,0.00220494,-0.00060250,0. 00179349,-0.00035472,-0.00000325,-0.00015314,0.00009273,0.00013527,-0. 00008203,-0.00022419,-0.00058548,-0.00000742,-0.00016178,-0.00026504,- 0.00056586,0.01177909,-0.21138228,0.04496823,0.00006440,0.00032202,-0. 00022474,0.00007232,-0.00007841,0.00009074,0.00006388,-0.00005013,0.00 001388,0.00015094,0.00014495,0.00002817,0.00005601,0.00046924,0.000046 05,-0.00335122,-0.01069755,0.00965460,-0.00015511,0.00013680,0.0002771 5,-0.00287058,-0.00384504,-0.00186708,0.00111840,0.00011448,-0.0001843 5,0.00002892,0.00028129,0.00108461,-0.02670288,0.25236738,0.00371690,- 0.00307683,0.00494389,0.00175205,0.00010030,0.00491293,-0.00038780,0.0 0022493,-0.00012967,0.00010162,0.00065819,-0.00021983,0.00054366,-0.00 053677,-0.00022005,-0.00165791,-0.00079836,-0.00197529,-0.00751547,0.0 4742733,-0.04966862,-0.00047797,-0.00078731,-0.00050151,0.00003503,0.0 0003489,0.00020131,0.00003437,0.00000179,0.00003376,0.00004194,-0.0000 4573,0.00028398,0.00033553,-0.00007724,0.00030509,0.00526464,0.0159839 4,-0.00172444,0.00031200,-0.00029118,-0.00000609,-0.00030302,-0.001907 61,0.00169929,0.00002402,-0.00035977,-0.00024147,0.00011994,-0.0000648 9,-0.00029573,-0.00187082,-0.05684185,0.04262417,-0.00130885,-0.000623 89,0.00336439,-0.00723804,-0.03081631,-0.00151909,-0.00212230,-0.00056 308,-0.00091968,0.00039096,0.00023320,-0.00012398,0.00005128,-0.000367 92,-0.00013419,-0.00024058,-0.00058250,0.00010098,-0.00007018,0.000691 16,-0.00031092,-0.03834110,-0.01657695,-0.00565960,-0.00088504,0.00017 060,0.00032756,0.00000540,0.00005730,0.00015252,0.00000273,0.00000513, 0.00001420,-0.00006860,-0.00008716,0.00015403,0.00011711,0.00000837,-0 .00001156,0.00255545,0.01346028,0.00696546,0.00074005,0.00241748,-0.00 023769,-0.00036730,-0.00033986,0.00013901,-0.00011599,0.00000309,-0.00 007324,-0.00003708,-0.00012695,-0.00006853,0.04693206,-0.00207709,-0.0 0061131,-0.00155384,-0.01864466,-0.02462304,-0.00037322,0.00011991,-0. 00017287,0.00048491,0.00022759,-0.00056704,0.00003158,-0.00008546,0.00 011359,0.00006665,0.00033844,-0.00000074,0.00014264,-0.00007589,0.0003 6516,0.00018318,-0.01767816,-0.21555313,-0.03455766,0.00000637,0.00046 648,-0.00006621,-0.00014364,0.00014938,-0.00002448,-0.00006321,-0.0000 4895,-0.00000933,-0.00007051,-0.00008003,-0.00007794,0.00017444,0.0001 3148,-0.00028642,0.00322629,-0.01276855,-0.00922646,0.00269947,-0.0037 4250,0.00218811,-0.00110083,0.00019112,0.00015655,-0.00000947,0.000219 37,-0.00111510,0.00011779,-0.00018172,0.00035552,0.03303854,0.25671364 ,0.00188843,0.00018363,0.00501497,0.00497937,0.00481321,0.00478810,-0. 00164389,0.00074069,-0.00205518,0.00054663,0.00054228,-0.00025408,0.00 008659,-0.00068214,-0.00018386,-0.00041661,-0.00021991,-0.00012491,-0. 00045040,0.00074879,-0.00056224,-0.00792755,-0.03695584,-0.04463712,0. 00034006,0.00005626,0.00030422,0.00005281,0.00005220,0.00028258,0.0000 3838,0.00000228,0.00003432,0.00003859,-0.00001853,0.00020802,0.0003102 1,0.00027254,-0.00000568,0.00457977,-0.01546756,-0.00016645,-0.0003967 7,0.00223023,0.00145484,0.00009867,0.00033307,-0.00027162,0.00012282,0 .00003166,-0.00023464,-0.00008675,-0.00034299,-0.00002134,-0.00216009, 0.04368076,0.03643048||0.00006445,-0.00005949,0.00000017,0.00000778,-0 .00001849,-0.00001223,0.00000795,0.00000167,-0.00000595,-0.00000492,-0 .00000511,0.00001056,-0.00000265,0.00000351,0.00000509,0.00000661,-0.0 0000214,-0.00000587,-0.00008327,0.00006777,-0.00000021,0.00001846,-0.0 0000452,0.00001482,-0.00000114,0.00000024,-0.00000376,-0.00000262,0.00 000004,-0.00000529,0.00000038,-0.00000030,0.00000167,0.00000068,-0.000 00013,0.00000062,0.00000547,0.00000051,0.00000447,-0.00001166,-0.00000 379,-0.00000514,-0.00000666,0.00002784,-0.00000651,0.00000080,-0.00001 224,0.00000225,-0.00000059,-0.00000245,0.00000039,-0.00000325,0.000006 10,-0.00000135,0.00000419,0.00000096,0.00000626|||@ OF ALL THE WONDERS OF THE UNIVERSE, THE GREATEST IS MAN. -- ARISTOTLE Job cpu time: 0 days 0 hours 0 minutes 41.0 seconds. File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Nov 15 23:15:36 2017.