Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 9768. 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 09-Mar-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=H:\3rd Year\Computational_Transition_States\Exercise 2\endo_extra_work\xyly lene_minimisation_pm6.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt freq pm6 geom=connectivity integral=grid=ultrafine pop=full gfpr int ---------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,24=100,25=1,41=3900000,71=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=3,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -3.22309 -2.48163 0.13705 C -1.67982 -2.52284 0.07777 C -1.12789 -1.11176 0.07777 C -1.75512 -0.30719 1.23841 C -3.11512 -0.3066 1.23797 C -3.71732 -1.7584 1.17737 H -3.59578 -2.0486 -0.82834 H -1.3791 0.74694 1.17641 H -3.48697 0.24 0.33164 H -4.83587 -1.72334 1.11243 C 0.22935 -1.15301 0.15386 H 0.61353 -1.74931 -0.64722 H 0.62111 -0.16012 0.07906 C -1.22816 -3.18435 1.17686 H -1.90699 -3.97439 1.42166 H -0.26125 -3.59508 0.97364 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.545 estimate D2E/DX2 ! ! R2 R(1,6) 1.36 estimate D2E/DX2 ! ! R3 R(1,7) 1.1218 estimate D2E/DX2 ! ! R4 R(2,3) 1.5152 estimate D2E/DX2 ! ! R5 R(2,14) 1.36 estimate D2E/DX2 ! ! R6 R(3,4) 1.5453 estimate D2E/DX2 ! ! R7 R(3,11) 1.36 estimate D2E/DX2 ! ! R8 R(4,5) 1.36 estimate D2E/DX2 ! ! R9 R(4,8) 1.1209 estimate D2E/DX2 ! ! R10 R(5,6) 1.5729 estimate D2E/DX2 ! ! R11 R(5,9) 1.1218 estimate D2E/DX2 ! ! R12 R(6,10) 1.121 estimate D2E/DX2 ! ! R13 R(11,12) 1.07 estimate D2E/DX2 ! ! R14 R(11,13) 1.07 estimate D2E/DX2 ! ! R15 R(14,15) 1.07 estimate D2E/DX2 ! ! R16 R(14,16) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,6) 113.9877 estimate D2E/DX2 ! ! A2 A(2,1,7) 108.0077 estimate D2E/DX2 ! ! A3 A(6,1,7) 109.4074 estimate D2E/DX2 ! ! A4 A(1,2,3) 109.8177 estimate D2E/DX2 ! ! A5 A(1,2,14) 108.2831 estimate D2E/DX2 ! ! A6 A(3,2,14) 109.3908 estimate D2E/DX2 ! ! A7 A(2,3,4) 109.6967 estimate D2E/DX2 ! ! A8 A(2,3,11) 109.59 estimate D2E/DX2 ! ! A9 A(4,3,11) 112.2622 estimate D2E/DX2 ! ! A10 A(3,4,5) 113.9468 estimate D2E/DX2 ! ! A11 A(3,4,8) 108.1766 estimate D2E/DX2 ! ! A12 A(5,4,8) 109.5746 estimate D2E/DX2 ! ! A13 A(4,5,6) 112.4867 estimate D2E/DX2 ! ! A14 A(4,5,9) 109.3871 estimate D2E/DX2 ! ! A15 A(6,5,9) 106.9595 estimate D2E/DX2 ! ! A16 A(1,6,5) 112.4069 estimate D2E/DX2 ! ! A17 A(1,6,10) 109.5686 estimate D2E/DX2 ! ! A18 A(5,6,10) 110.8174 estimate D2E/DX2 ! ! A19 A(3,11,12) 109.4712 estimate D2E/DX2 ! ! A20 A(3,11,13) 109.4712 estimate D2E/DX2 ! ! A21 A(12,11,13) 109.4713 estimate D2E/DX2 ! ! A22 A(2,14,15) 109.4712 estimate D2E/DX2 ! ! A23 A(2,14,16) 109.4712 estimate D2E/DX2 ! ! A24 A(15,14,16) 109.4713 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -54.3706 estimate D2E/DX2 ! ! D2 D(6,1,2,14) 65.0184 estimate D2E/DX2 ! ! D3 D(7,1,2,3) 67.4373 estimate D2E/DX2 ! ! D4 D(7,1,2,14) -173.1736 estimate D2E/DX2 ! ! D5 D(2,1,6,5) 52.7461 estimate D2E/DX2 ! ! D6 D(2,1,6,10) 176.4253 estimate D2E/DX2 ! ! D7 D(7,1,6,5) -68.286 estimate D2E/DX2 ! ! D8 D(7,1,6,10) 55.3933 estimate D2E/DX2 ! ! D9 D(1,2,3,4) 50.5806 estimate D2E/DX2 ! ! D10 D(1,2,3,11) 174.2579 estimate D2E/DX2 ! ! D11 D(14,2,3,4) -68.1281 estimate D2E/DX2 ! ! D12 D(14,2,3,11) 55.5492 estimate D2E/DX2 ! ! D13 D(1,2,14,15) 35.6562 estimate D2E/DX2 ! ! D14 D(1,2,14,16) 155.6562 estimate D2E/DX2 ! ! D15 D(3,2,14,15) 155.3137 estimate D2E/DX2 ! ! D16 D(3,2,14,16) -84.6863 estimate D2E/DX2 ! ! D17 D(2,3,4,5) -54.4184 estimate D2E/DX2 ! ! D18 D(2,3,4,8) -176.5361 estimate D2E/DX2 ! ! D19 D(11,3,4,5) -176.5153 estimate D2E/DX2 ! ! D20 D(11,3,4,8) 61.367 estimate D2E/DX2 ! ! D21 D(2,3,11,12) 55.7444 estimate D2E/DX2 ! ! D22 D(2,3,11,13) 175.7444 estimate D2E/DX2 ! ! D23 D(4,3,11,12) 177.9019 estimate D2E/DX2 ! ! D24 D(4,3,11,13) -62.0981 estimate D2E/DX2 ! ! D25 D(3,4,5,6) 52.9014 estimate D2E/DX2 ! ! D26 D(3,4,5,9) -65.8064 estimate D2E/DX2 ! ! D27 D(8,4,5,6) 174.2461 estimate D2E/DX2 ! ! D28 D(8,4,5,9) 55.5383 estimate D2E/DX2 ! ! D29 D(4,5,6,1) -53.4101 estimate D2E/DX2 ! ! D30 D(4,5,6,10) -176.3909 estimate D2E/DX2 ! ! D31 D(9,5,6,1) 66.7113 estimate D2E/DX2 ! ! D32 D(9,5,6,10) -56.2695 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 82 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.223092 -2.481633 0.137047 2 6 0 -1.679824 -2.522843 0.077770 3 6 0 -1.127893 -1.111765 0.077770 4 6 0 -1.755119 -0.307194 1.238405 5 6 0 -3.115119 -0.306601 1.237967 6 6 0 -3.717320 -1.758398 1.177368 7 1 0 -3.595780 -2.048604 -0.828338 8 1 0 -1.379096 0.746943 1.176410 9 1 0 -3.486974 0.240000 0.331644 10 1 0 -4.835868 -1.723337 1.112430 11 6 0 0.229350 -1.153008 0.153863 12 1 0 0.613533 -1.749310 -0.647215 13 1 0 0.621105 -0.160117 0.079059 14 6 0 -1.228157 -3.184354 1.176860 15 1 0 -1.906993 -3.974388 1.421661 16 1 0 -0.261250 -3.595078 0.973643 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.544955 0.000000 3 C 2.503978 1.515180 0.000000 4 C 2.845368 2.502368 1.545258 0.000000 5 C 2.440174 2.884069 2.437911 1.360000 0.000000 6 C 1.360000 2.438213 2.886587 2.441301 1.572906 7 H 1.121775 2.171824 2.790907 3.269858 2.745037 8 H 3.860609 3.462506 2.173686 1.120911 2.031630 9 H 2.741312 3.311124 2.730747 2.030015 1.121816 10 H 2.031609 3.416189 3.897900 3.392985 2.232460 11 C 3.699308 2.350997 1.360000 2.414487 3.616235 12 H 3.983849 2.526548 1.991138 3.353472 4.420200 13 H 4.491175 3.297992 1.991138 2.648048 3.914575 14 C 2.356861 1.360000 2.348122 2.925667 3.441776 15 H 2.368684 1.991138 3.256939 3.674909 3.866002 16 H 3.272944 1.991138 2.778580 3.621039 4.362169 6 7 8 9 10 6 C 0.000000 7 H 2.030234 0.000000 8 H 3.426956 4.092406 0.000000 9 H 2.182179 2.568094 2.326751 0.000000 10 H 1.120980 2.325984 4.249194 2.506758 0.000000 11 C 4.121925 4.049497 2.691192 3.972800 5.186575 12 H 4.699519 4.223824 3.677970 4.661510 5.726517 13 H 4.752128 4.708702 2.455146 4.135240 5.769755 14 C 2.868674 3.303995 3.934194 4.188418 3.892853 15 H 2.871859 3.409272 4.757077 4.630933 3.706907 16 H 3.919097 4.093630 4.488189 5.052256 4.944675 11 12 13 14 15 11 C 0.000000 12 H 1.070000 0.000000 13 H 1.070000 1.747303 0.000000 14 C 2.701336 2.962840 3.710923 0.000000 15 H 3.759183 3.947692 4.768912 1.070000 0.000000 16 H 2.622296 2.607544 3.657566 1.070000 1.747303 16 16 H 0.000000 Stoichiometry C8H8 Framework group C1[X(C8H8)] Deg. of freedom 42 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 -1.172883 0.967729 0.631683 2 6 0 0.356857 0.964686 0.415416 3 6 0 0.876867 -0.458177 0.444013 4 6 0 0.040482 -1.337676 -0.512419 5 6 0 -1.297661 -1.294962 -0.273361 6 6 0 -1.855713 0.175178 -0.237343 7 1 0 -1.375296 0.629989 1.682083 8 1 0 0.404247 -2.394219 -0.423904 9 1 0 -1.511597 -1.750832 0.729079 10 1 0 -2.945386 0.181340 0.025662 11 6 0 2.199532 -0.466720 0.127649 12 1 0 2.729530 0.182682 0.792690 13 1 0 2.582053 -1.461683 0.220518 14 6 0 0.616983 1.516151 -0.800240 15 1 0 -0.081518 2.303841 -0.991397 16 1 0 1.611194 1.911622 -0.807115 --------------------------------------------------------------------- Rotational constants (GHZ): 3.4784779 2.4182372 1.6894893 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -2.216428569533 1.828743442118 1.193707710499 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 0.674361258171 1.822993076596 0.785022700190 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 1.657039413643 -0.865828805006 0.839062987418 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 0.076499249721 -2.527842167627 -0.968330662827 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 -2.452224691285 -2.447124442744 -0.516577030275 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 -3.506789972869 0.331039154515 -0.448513610204 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H7 Shell 7 S 6 bf 25 - 25 -2.598931951729 1.190507186752 3.178675581570 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H8 Shell 8 S 6 bf 26 - 26 0.763915206330 -4.524417953933 -0.801062952051 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H9 Shell 9 S 6 bf 27 - 27 -2.856503753025 -3.308593484815 1.377758775257 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H10 Shell 10 S 6 bf 28 - 28 -5.565972768754 0.342682758766 0.048493336059 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C11 Shell 11 SP 6 bf 29 - 32 4.156512521497 -0.881972211170 0.241220950281 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H12 Shell 12 S 6 bf 33 - 33 5.158063275568 0.345219461907 1.497966291046 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H13 Shell 13 S 6 bf 34 - 34 4.879372852213 -2.762181138994 0.416718719964 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C14 Shell 14 SP 6 bf 35 - 38 1.165928817213 2.865110463226 -1.512235289474 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H15 Shell 15 S 6 bf 39 - 39 -0.154046068351 4.353629280377 -1.873469620981 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H16 Shell 16 S 6 bf 40 - 40 3.044715048400 3.612442830496 -1.525226664517 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 40 symmetry adapted cartesian basis functions of A symmetry. There are 40 symmetry adapted basis functions of A symmetry. 40 basis functions, 240 primitive gaussians, 40 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 190.6159853099 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= 40 RedAO= F EigKep= 0.00D+00 NBF= 40 NBsUse= 40 1.00D-04 EigRej= 0.00D+00 NBFU= 40 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898175. 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) = 0.478399995500 A.U. after 17 cycles NFock= 16 Conv=0.75D-08 -V/T= 1.0195 ********************************************************************** 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) Virtual (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 -- -1.11652 -1.01581 -0.98207 -0.90183 -0.79662 Alpha occ. eigenvalues -- -0.72204 -0.69625 -0.60996 -0.58293 -0.56486 Alpha occ. eigenvalues -- -0.52387 -0.51226 -0.50167 -0.46902 -0.46251 Alpha occ. eigenvalues -- -0.42826 -0.41296 -0.36022 -0.34635 -0.30949 Alpha virt. eigenvalues -- -0.04342 -0.01469 0.00698 0.02039 0.13269 Alpha virt. eigenvalues -- 0.13662 0.13986 0.15012 0.18207 0.18852 Alpha virt. eigenvalues -- 0.19055 0.19720 0.20266 0.20531 0.20925 Alpha virt. eigenvalues -- 0.21332 0.21907 0.22299 0.23069 0.24457 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.11652 -1.01581 -0.98207 -0.90183 -0.79662 1 1 C 1S 0.30379 -0.28699 0.22667 0.32792 -0.19978 2 1PX 0.06132 0.08783 0.08215 -0.14609 -0.18313 3 1PY -0.09455 0.11863 0.02405 -0.10894 -0.01309 4 1PZ -0.06616 0.04716 -0.04297 -0.01221 -0.10102 5 2 C 1S 0.40288 0.11975 0.34733 -0.10531 -0.24603 6 1PX -0.02334 0.16629 -0.05162 -0.07213 0.13218 7 1PY -0.08297 -0.02744 0.13308 -0.09115 0.20637 8 1PZ -0.09137 -0.05529 -0.13276 0.13763 -0.15111 9 3 C 1S 0.40415 0.31493 -0.20780 0.08182 -0.25511 10 1PX -0.02602 0.21850 -0.05271 0.18999 0.21912 11 1PY 0.06026 0.04883 0.17627 0.02369 -0.07299 12 1PZ -0.07829 -0.03439 0.05150 0.05770 0.01013 13 4 C 1S 0.30770 -0.09572 -0.39106 -0.33166 -0.11133 14 1PX -0.03091 0.18543 0.05021 0.12504 -0.13273 15 1PY 0.07861 0.02133 0.03715 0.05643 -0.07183 16 1PZ 0.09153 -0.00586 -0.08287 -0.02974 -0.06142 17 5 C 1S 0.27372 -0.32776 -0.29919 -0.22456 0.26139 18 1PX 0.09073 -0.01489 -0.13736 -0.18808 -0.12585 19 1PY 0.07413 -0.08186 0.04010 0.11760 0.03713 20 1PZ 0.03648 -0.04163 -0.01692 0.02350 0.02421 21 6 C 1S 0.26854 -0.38369 0.03940 0.33406 0.26318 22 1PX 0.10344 -0.05591 0.01889 -0.02849 -0.10796 23 1PY -0.00970 0.02785 0.11807 0.11491 -0.12020 24 1PZ 0.07398 -0.10037 0.03980 0.14047 -0.03284 25 7 H 1S 0.11764 -0.13170 0.06939 0.17079 -0.11923 26 8 H 1S 0.10363 -0.01844 -0.18735 -0.15049 -0.03432 27 9 H 1S 0.11889 -0.14938 -0.13746 -0.09125 0.14044 28 10 H 1S 0.08197 -0.15436 0.01253 0.17809 0.17569 29 11 C 1S 0.23981 0.43202 -0.22331 0.31646 0.25915 30 1PX -0.12018 -0.10879 0.05737 -0.00033 0.14089 31 1PY 0.01410 0.00759 0.07087 -0.02141 -0.01849 32 1PZ 0.02828 0.06899 -0.03293 0.07547 0.04140 33 12 H 1S 0.09852 0.19672 -0.07341 0.16097 0.17416 34 13 H 1S 0.08865 0.17826 -0.12958 0.15630 0.16467 35 14 C 1S 0.27159 0.15046 0.42265 -0.31363 0.32009 36 1PX -0.02915 0.05159 -0.04398 -0.00946 0.07376 37 1PY -0.06650 -0.02466 0.01786 -0.03042 0.14527 38 1PZ 0.11484 0.05090 0.12549 -0.05206 -0.06314 39 15 H 1S 0.10572 0.03586 0.20583 -0.14308 0.18988 40 16 H 1S 0.10427 0.09295 0.17409 -0.15029 0.22622 6 7 8 9 10 O O O O O Eigenvalues -- -0.72204 -0.69625 -0.60996 -0.58293 -0.56486 1 1 C 1S 0.30704 -0.17626 0.11862 0.01457 0.07257 2 1PX -0.06302 -0.24466 -0.15383 -0.18043 -0.09284 3 1PY 0.06148 -0.06432 -0.02177 -0.00313 -0.12040 4 1PZ 0.02944 -0.17022 0.40615 -0.00020 0.02887 5 2 C 1S -0.18669 -0.18402 -0.10288 0.10296 -0.25044 6 1PX -0.20328 0.17040 0.14260 0.23256 0.00965 7 1PY 0.20484 -0.08782 -0.04887 -0.02686 -0.17370 8 1PZ -0.02861 -0.12684 0.14821 -0.00502 0.08363 9 3 C 1S -0.15756 0.25446 0.14502 -0.15106 0.05802 10 1PX 0.03240 -0.06352 0.06350 0.01961 -0.06402 11 1PY -0.30572 -0.12460 0.01262 0.25879 0.04185 12 1PZ -0.08300 -0.15521 0.08418 0.04848 0.00468 13 4 C 1S 0.28965 0.13190 -0.09034 0.19080 0.02338 14 1PX 0.14964 0.28009 0.07618 -0.13436 -0.23191 15 1PY -0.18743 0.10685 -0.11169 -0.25648 0.30799 16 1PZ -0.00788 0.04806 0.10415 -0.17004 -0.01139 17 5 C 1S -0.24839 -0.24925 0.04423 -0.09699 0.00323 18 1PX 0.19447 -0.03193 -0.11404 0.21760 0.24667 19 1PY -0.11020 0.14741 -0.22673 -0.10289 0.22343 20 1PZ -0.06806 -0.06222 0.25564 -0.21144 -0.18509 21 6 C 1S -0.09456 0.28925 -0.18103 0.07739 -0.05893 22 1PX 0.05149 -0.16191 -0.15706 -0.15614 0.33222 23 1PY 0.26622 0.07173 -0.01208 0.18198 -0.00219 24 1PZ 0.09605 0.00097 0.18185 0.04296 0.01233 25 7 H 1S 0.15674 -0.14467 0.34505 0.02869 0.07988 26 8 H 1S 0.27400 0.05828 0.04197 0.21703 -0.25449 27 9 H 1S -0.14842 -0.18563 0.26525 -0.17813 -0.23053 28 10 H 1S -0.06156 0.23182 0.03810 0.15090 -0.26051 29 11 C 1S 0.09689 -0.21417 -0.09485 0.00906 0.02336 30 1PX 0.09933 -0.27834 -0.18863 0.13779 0.03604 31 1PY -0.18912 -0.02987 0.08947 0.34286 0.16920 32 1PZ -0.03514 -0.10250 0.03158 0.07726 0.05779 33 12 H 1S -0.00496 -0.24395 -0.06165 0.23832 0.12445 34 13 H 1S 0.18200 -0.15675 -0.15087 -0.16598 -0.09323 35 14 C 1S 0.12440 0.11009 0.10308 -0.05932 0.08758 36 1PX -0.07895 0.08038 0.25517 0.22856 0.17215 37 1PY 0.15670 0.00418 0.15008 -0.14754 0.16093 38 1PZ -0.08730 -0.08125 -0.12328 0.13907 -0.28886 39 15 H 1S 0.17594 0.03522 0.02869 -0.22343 0.09493 40 16 H 1S 0.05248 0.09863 0.25006 0.08120 0.21774 11 12 13 14 15 O O O O O Eigenvalues -- -0.52387 -0.51226 -0.50167 -0.46902 -0.46251 1 1 C 1S -0.04336 -0.04618 0.11529 -0.02135 0.00513 2 1PX 0.08499 0.20436 -0.04235 -0.24331 -0.01461 3 1PY -0.00609 0.14881 0.07699 0.11627 -0.03139 4 1PZ 0.38109 0.20556 0.12812 0.15655 0.18213 5 2 C 1S 0.10773 0.04661 -0.02897 -0.05432 -0.12818 6 1PX 0.04918 -0.14084 0.02729 0.11172 -0.05594 7 1PY 0.03340 -0.00198 0.22291 0.01409 0.13218 8 1PZ 0.03481 0.26158 -0.10244 -0.21569 -0.25290 9 3 C 1S -0.09854 0.10825 -0.06108 0.03316 -0.10540 10 1PX -0.22203 0.05204 0.48290 -0.08779 -0.03000 11 1PY -0.04471 0.02869 -0.00679 -0.00532 -0.14694 12 1PZ -0.11520 0.15648 -0.14121 -0.10321 -0.32503 13 4 C 1S 0.08688 0.07953 -0.02171 0.00316 0.09744 14 1PX 0.06149 -0.03688 -0.18400 -0.26620 0.30989 15 1PY 0.16568 -0.06004 -0.02404 0.33298 0.11099 16 1PZ -0.04226 -0.09701 -0.25618 0.10076 0.01956 17 5 C 1S -0.02418 0.00772 0.15435 0.00322 -0.01608 18 1PX -0.03224 -0.00906 0.01839 0.28366 -0.19989 19 1PY 0.23167 0.11617 0.04312 -0.19824 0.15989 20 1PZ -0.15434 -0.24167 -0.26345 0.02871 0.09183 21 6 C 1S 0.00782 0.07816 -0.01798 -0.11896 -0.04201 22 1PX -0.18559 -0.30381 0.10673 -0.31235 0.08742 23 1PY -0.30262 -0.20345 -0.07323 0.20999 -0.22264 24 1PZ -0.06285 -0.19057 -0.06634 0.08042 0.01414 25 7 H 1S 0.22640 0.07170 0.14345 0.12913 0.14598 26 8 H 1S -0.04608 0.06819 -0.05220 -0.32309 0.05214 27 9 H 1S -0.17504 -0.18081 -0.10368 0.03364 0.04072 28 10 H 1S 0.13135 0.24330 -0.09736 0.19362 -0.09155 29 11 C 1S 0.02915 -0.02931 0.03702 0.03638 0.05909 30 1PX 0.24332 -0.07977 -0.48101 0.05205 0.07650 31 1PY -0.28033 0.14472 -0.06056 -0.02384 0.44889 32 1PZ -0.16542 0.16577 -0.14140 -0.03659 -0.01793 33 12 H 1S -0.07929 0.08818 -0.26781 0.00864 0.28035 34 13 H 1S 0.27703 -0.13718 -0.09095 0.04204 -0.26981 35 14 C 1S 0.01231 -0.01363 -0.03148 0.03781 0.02024 36 1PX 0.27202 -0.28719 0.00508 -0.30692 -0.16548 37 1PY -0.08828 0.30214 -0.09898 -0.10184 -0.15344 38 1PZ 0.10197 -0.14817 0.15305 0.07164 0.07184 39 15 H 1S -0.19319 0.31492 -0.09742 0.10633 -0.00904 40 16 H 1S 0.15910 -0.11691 -0.05296 -0.23663 -0.14333 16 17 18 19 20 O O O O O Eigenvalues -- -0.42826 -0.41296 -0.36022 -0.34635 -0.30949 1 1 C 1S 0.07728 -0.10824 -0.05355 0.14668 0.07580 2 1PX 0.15164 -0.23497 -0.14703 -0.29067 -0.09721 3 1PY 0.23593 -0.19502 -0.05108 0.41053 0.40165 4 1PZ -0.11068 0.13155 -0.05167 -0.01780 0.06445 5 2 C 1S 0.03802 0.02979 0.16220 -0.02327 -0.03277 6 1PX -0.13594 0.29666 0.31413 0.18918 0.07422 7 1PY 0.40210 0.15772 0.23184 -0.01332 -0.07673 8 1PZ 0.11160 -0.10487 0.36568 0.00336 -0.01578 9 3 C 1S 0.05806 0.09423 -0.05632 0.14296 -0.05099 10 1PX 0.04328 0.00339 -0.04634 -0.18568 0.02358 11 1PY -0.38205 -0.14225 0.14353 -0.02958 0.16533 12 1PZ 0.07727 0.39383 -0.22734 0.09005 -0.03333 13 4 C 1S 0.01158 -0.04050 0.06494 0.04677 -0.12722 14 1PX -0.04922 -0.03926 0.07768 0.17658 -0.10077 15 1PY 0.20557 -0.14853 0.09678 0.12458 -0.23433 16 1PZ 0.25072 0.16414 0.00078 -0.21798 0.43279 17 5 C 1S -0.01658 -0.06481 -0.01313 0.17378 -0.06617 18 1PX 0.13412 0.08248 0.01699 -0.34635 0.17423 19 1PY 0.03911 0.24931 0.04529 -0.14211 0.30048 20 1PZ 0.09501 0.03577 0.08197 -0.24830 0.26308 21 6 C 1S 0.03900 0.02040 0.02242 0.04164 0.11868 22 1PX -0.09943 0.18541 0.10478 0.12760 0.05945 23 1PY 0.09170 -0.16015 0.03524 0.18098 0.01758 24 1PZ -0.11086 0.11583 0.10680 -0.37471 -0.42534 25 7 H 1S -0.10461 0.11691 -0.04702 0.08821 0.08633 26 8 H 1S -0.17388 0.08978 -0.02075 -0.01793 0.12024 27 9 H 1S 0.00748 -0.13451 0.02942 0.09691 -0.03608 28 10 H 1S 0.08996 -0.13573 -0.07220 -0.15847 -0.05641 29 11 C 1S -0.04617 -0.15086 0.09097 -0.09861 0.07843 30 1PX -0.07354 0.01949 0.03980 0.12498 -0.00474 31 1PY 0.11090 -0.15522 0.07561 -0.06939 0.05188 32 1PZ 0.23093 0.36399 -0.31938 0.15585 -0.24126 33 12 H 1S 0.11398 0.00976 -0.03289 0.04756 -0.05786 34 13 H 1S -0.14248 0.04199 0.00883 0.04673 0.01251 35 14 C 1S -0.10271 0.02399 -0.20864 -0.01919 0.01383 36 1PX 0.28375 -0.16904 -0.05318 0.00190 -0.01983 37 1PY 0.08730 -0.00057 0.49417 0.02056 -0.07833 38 1PZ 0.24513 0.27257 0.28280 0.05106 -0.09575 39 15 H 1S -0.20162 0.03780 0.16279 0.01091 0.00976 40 16 H 1S 0.16754 -0.15348 -0.05194 -0.01089 -0.02042 21 22 23 24 25 V V V V V Eigenvalues -- -0.04342 -0.01469 0.00698 0.02039 0.13269 1 1 C 1S 0.02223 0.16544 -0.07045 -0.02722 -0.15838 2 1PX -0.01771 -0.16152 -0.02016 0.03253 -0.27266 3 1PY 0.22557 0.50735 -0.10267 0.00656 -0.17637 4 1PZ -0.00726 -0.14247 0.02317 0.01853 0.06685 5 2 C 1S 0.04424 -0.00602 0.19837 -0.12503 0.07071 6 1PX 0.06463 -0.00928 0.22893 -0.11077 -0.36669 7 1PY -0.00861 0.03880 0.31704 -0.02302 0.08822 8 1PZ 0.08392 0.01670 0.44522 -0.16221 0.07882 9 3 C 1S -0.16670 0.09550 -0.02934 0.16751 -0.07060 10 1PX 0.15233 -0.06089 0.05075 -0.04419 -0.02304 11 1PY 0.22793 0.00653 -0.21389 -0.11058 0.16166 12 1PZ -0.14582 0.13529 0.16574 0.53170 0.09031 13 4 C 1S 0.19637 -0.00852 0.05412 0.07374 0.06363 14 1PX 0.10902 -0.03822 0.06009 0.01114 -0.06355 15 1PY 0.18116 -0.03621 0.07728 0.05487 0.13652 16 1PZ -0.40190 0.03743 -0.03069 -0.45654 0.08819 17 5 C 1S -0.12848 0.10876 -0.00430 -0.11614 0.15987 18 1PX 0.19143 -0.11601 0.02040 0.14052 -0.26456 19 1PY 0.27746 0.16366 -0.02668 0.13259 0.41957 20 1PZ 0.42025 -0.08553 -0.00441 0.23092 -0.02737 21 6 C 1S -0.01548 -0.19802 0.06692 0.01526 -0.22503 22 1PX -0.00785 -0.05412 0.04951 -0.00381 -0.22954 23 1PY -0.03343 -0.26120 0.08661 0.01503 0.43098 24 1PZ 0.05621 0.59480 -0.03184 -0.09174 -0.00682 25 7 H 1S -0.04475 -0.21547 -0.00303 0.03751 -0.03228 26 8 H 1S 0.00072 0.03851 -0.05035 -0.02005 0.18346 27 9 H 1S 0.16648 -0.13361 0.03662 0.15452 0.01816 28 10 H 1S 0.02147 0.02300 -0.02327 0.01537 -0.10374 29 11 C 1S -0.12118 0.03266 0.03501 0.12116 0.05801 30 1PX -0.06111 0.03793 0.04045 0.07635 -0.10575 31 1PY -0.15868 0.04960 0.06258 0.14565 0.02381 32 1PZ 0.39713 -0.14840 -0.18221 -0.42337 0.01754 33 12 H 1S 0.00838 -0.01830 -0.00619 -0.06046 -0.02319 34 13 H 1S 0.06333 -0.00337 -0.04222 -0.05170 0.03452 35 14 C 1S 0.00641 0.01601 0.18444 -0.00652 0.03365 36 1PX 0.00630 -0.00038 -0.09252 -0.00183 -0.04085 37 1PY -0.05183 -0.07963 -0.44070 0.05634 -0.02339 38 1PZ -0.12740 -0.08666 -0.43725 0.17427 0.03587 39 15 H 1S 0.00427 -0.01458 -0.03020 -0.01497 -0.05930 40 16 H 1S -0.00980 -0.00454 -0.10594 0.03274 0.06845 26 27 28 29 30 V V V V V Eigenvalues -- 0.13662 0.13986 0.15012 0.18207 0.18852 1 1 C 1S 0.11657 -0.05951 0.06011 -0.05939 -0.04660 2 1PX 0.33449 -0.14474 0.41159 -0.01314 -0.07551 3 1PY -0.02433 -0.02621 -0.01720 0.04955 -0.06010 4 1PZ -0.05935 0.00573 -0.01609 0.12123 -0.03755 5 2 C 1S -0.17910 -0.14766 -0.18980 0.00064 0.11490 6 1PX 0.23861 -0.27522 0.31975 -0.05698 -0.10748 7 1PY 0.06712 0.51204 0.27959 0.02812 0.20159 8 1PZ -0.17279 -0.05199 -0.15281 0.00146 -0.13550 9 3 C 1S -0.10113 0.15164 0.19238 0.06232 0.43950 10 1PX 0.33357 -0.25682 -0.34235 -0.00075 0.30327 11 1PY 0.32217 0.48559 0.01424 0.01963 0.04391 12 1PZ 0.29701 0.07413 -0.15025 -0.06511 -0.20666 13 4 C 1S 0.20133 0.01690 -0.13028 -0.21732 -0.10491 14 1PX 0.26087 0.04542 -0.28076 0.17387 0.03396 15 1PY 0.31710 0.05418 -0.13117 -0.07470 -0.16031 16 1PZ 0.29651 0.03420 -0.16227 0.05053 -0.09729 17 5 C 1S 0.09070 -0.12599 0.01010 -0.12777 0.15883 18 1PX -0.06189 0.08605 -0.16094 0.31530 0.08299 19 1PY 0.00792 -0.27180 0.22753 0.23209 0.06431 20 1PZ -0.11608 0.00080 0.04258 -0.50092 0.07792 21 6 C 1S -0.07829 0.14490 -0.08517 -0.02220 -0.02562 22 1PX 0.01140 0.07495 0.01567 0.13914 -0.10564 23 1PY 0.10825 -0.25093 0.27097 0.05413 0.05476 24 1PZ 0.02953 -0.04888 0.06354 0.08664 -0.01779 25 7 H 1S 0.05570 0.01172 0.07093 -0.08115 0.06139 26 8 H 1S 0.06561 0.02736 0.12494 0.02720 -0.06248 27 9 H 1S 0.00121 -0.00910 0.01366 0.63043 -0.10845 28 10 H 1S 0.11240 -0.04797 0.10881 0.14459 -0.08148 29 11 C 1S -0.04749 0.03587 -0.00102 -0.03374 -0.14018 30 1PX 0.16894 -0.14055 -0.12372 0.04356 0.54097 31 1PY 0.05296 0.05132 0.00916 -0.01630 -0.08424 32 1PZ -0.02564 0.05259 0.02491 0.00269 -0.00551 33 12 H 1S -0.15967 -0.03646 0.07137 0.01862 -0.11515 34 13 H 1S 0.04373 0.15020 0.08196 -0.01114 -0.18459 35 14 C 1S -0.02738 0.01572 -0.02863 0.00423 -0.04638 36 1PX 0.03427 -0.02073 0.06024 -0.01146 0.00924 37 1PY 0.04474 -0.00036 0.04512 0.00685 0.13470 38 1PZ -0.04742 -0.11866 -0.15248 -0.00034 -0.19613 39 15 H 1S 0.00306 -0.13462 -0.01705 -0.02006 -0.12954 40 16 H 1S -0.06437 0.00663 -0.12351 0.01188 -0.01887 31 32 33 34 35 V V V V V Eigenvalues -- 0.19055 0.19720 0.20266 0.20531 0.20925 1 1 C 1S -0.01214 -0.14746 -0.28332 -0.14974 -0.18410 2 1PX 0.09605 -0.01271 0.01506 -0.06310 -0.04633 3 1PY 0.06900 0.02452 0.12456 0.10518 0.09948 4 1PZ 0.55453 -0.14576 -0.22844 0.21848 0.08214 5 2 C 1S -0.19077 0.06955 -0.12900 0.33101 0.24673 6 1PX -0.07627 -0.02850 -0.10828 -0.01763 -0.04031 7 1PY -0.01240 0.01651 -0.03019 0.00045 -0.05183 8 1PZ 0.12898 -0.06186 0.23081 -0.29780 -0.14169 9 3 C 1S 0.10139 -0.12282 0.09992 -0.13355 -0.05462 10 1PX 0.01938 -0.15498 0.07966 0.01463 0.01284 11 1PY 0.07762 0.03266 0.00859 -0.05892 -0.18504 12 1PZ -0.04042 0.08188 -0.08508 0.10784 -0.01828 13 4 C 1S -0.05513 -0.07238 -0.14292 -0.01169 0.04501 14 1PX 0.10109 0.46163 -0.14184 -0.09654 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0.00564 -0.03075 13 4 C 1S -0.39823 0.23255 0.01739 -0.12376 0.00059 14 1PX 0.10340 -0.12261 0.00848 0.09865 -0.01103 15 1PY 0.27410 -0.16352 -0.01624 0.03582 0.01104 16 1PZ -0.10225 0.03403 0.00334 -0.03686 0.00096 17 5 C 1S 0.20379 -0.14710 -0.00376 0.08868 -0.00734 18 1PX 0.25171 -0.19455 -0.01148 0.10787 -0.00323 19 1PY -0.04538 0.06434 -0.00401 -0.00698 -0.00207 20 1PZ 0.05267 0.03455 -0.00212 -0.01147 -0.00009 21 6 C 1S -0.22082 -0.40541 -0.00093 0.02354 0.00112 22 1PX -0.08115 0.22935 0.07787 -0.08547 0.00161 23 1PY -0.14854 -0.14266 0.01962 -0.00224 -0.00790 24 1PZ -0.20060 -0.26081 0.02168 0.00921 0.00604 25 7 H 1S -0.20739 -0.21601 0.09119 -0.01388 0.04264 26 8 H 1S 0.44257 -0.23074 -0.01731 0.09170 0.00796 27 9 H 1S -0.11201 0.05036 -0.00376 -0.02509 0.00190 28 10 H 1S 0.11653 0.48466 0.05675 -0.07605 0.00162 29 11 C 1S -0.08675 0.09211 0.17196 0.54730 -0.05066 30 1PX -0.04099 0.06180 0.06316 0.08374 -0.01335 31 1PY 0.14723 -0.04577 -0.05664 -0.06151 0.03733 32 1PZ -0.00102 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15 H 1S 0.85897 40 16 H 1S 0.85155 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.259434 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.016129 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.964032 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.179491 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.153262 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.109396 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.816331 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.864422 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.803381 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.869458 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.277985 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.859779 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.855098 0.000000 0.000000 0.000000 14 C 0.000000 4.261286 0.000000 0.000000 15 H 0.000000 0.000000 0.858967 0.000000 16 H 0.000000 0.000000 0.000000 0.851548 Mulliken charges: 1 1 C -0.259434 2 C -0.016129 3 C 0.035968 4 C -0.179491 5 C -0.153262 6 C -0.109396 7 H 0.183669 8 H 0.135578 9 H 0.196619 10 H 0.130542 11 C -0.277985 12 H 0.140221 13 H 0.144902 14 C -0.261286 15 H 0.141033 16 H 0.148452 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.075766 2 C -0.016129 3 C 0.035968 4 C -0.043913 5 C 0.043357 6 C 0.021146 11 C 0.007138 14 C 0.028198 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.4559 Y= -1.0416 Z= 2.4975 Tot= 2.7442 N-N= 1.906159853099D+02 E-N=-3.311699548375D+02 KE=-2.447421563146D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.116517 -1.107541 2 O -1.015809 -1.002204 3 O -0.982073 -0.979334 4 O -0.901827 -0.895051 5 O -0.796622 -0.800756 6 O -0.722040 -0.715382 7 O -0.696249 -0.691977 8 O -0.609959 -0.609155 9 O -0.582925 -0.570524 10 O -0.564862 -0.558189 11 O -0.523872 -0.510927 12 O -0.512265 -0.502367 13 O -0.501674 -0.470871 14 O -0.469017 -0.462531 15 O -0.462507 -0.454668 16 O -0.428262 -0.428596 17 O -0.412960 -0.410773 18 O -0.360223 -0.380047 19 O -0.346348 -0.356874 20 O -0.309490 -0.329341 21 V -0.043419 -0.321416 22 V -0.014687 -0.314175 23 V 0.006977 -0.290645 24 V 0.020387 -0.276680 25 V 0.132686 -0.196914 26 V 0.136616 -0.193398 27 V 0.139864 -0.188935 28 V 0.150124 -0.186982 29 V 0.182073 -0.219349 30 V 0.188518 -0.175228 31 V 0.190552 -0.198125 32 V 0.197196 -0.203907 33 V 0.202665 -0.221052 34 V 0.205314 -0.190551 35 V 0.209252 -0.205738 36 V 0.213325 -0.209977 37 V 0.219070 -0.211826 38 V 0.222992 -0.219651 39 V 0.230690 -0.215790 40 V 0.244575 -0.225290 Total kinetic energy from orbitals=-2.447421563146D+01 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 0.058066997 0.045030141 -0.032077341 2 6 -0.075568176 0.054297438 0.057230467 3 6 0.028902815 -0.060283855 0.107087593 4 6 -0.004736591 0.059012781 -0.086336482 5 6 0.003225613 -0.093853401 -0.005111117 6 6 -0.045064475 0.063809614 -0.043034478 7 1 -0.017631135 -0.048447103 -0.002085546 8 1 0.011863155 -0.009375016 0.014685460 9 1 -0.024426498 0.021833172 0.039177924 10 1 0.007048058 -0.001511863 0.022582719 11 6 -0.023745227 0.051470659 -0.087154814 12 1 0.026389966 -0.018041645 0.005397890 13 1 0.028465878 0.005213263 0.025634789 14 6 0.006915978 -0.067096675 -0.077508648 15 1 -0.004140238 -0.009644062 0.029426893 16 1 0.024433880 0.007586553 0.032084690 ------------------------------------------------------------------- Cartesian Forces: Max 0.107087593 RMS 0.044466084 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.051306912 RMS 0.023384723 Search for a local minimum. Step number 1 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00807 0.01537 0.01636 0.02618 0.02618 Eigenvalues --- 0.03069 0.03571 0.04056 0.04355 0.05253 Eigenvalues --- 0.06454 0.06735 0.06735 0.09095 0.09823 Eigenvalues --- 0.10948 0.12506 0.13626 0.15983 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.18732 0.18893 Eigenvalues --- 0.21983 0.25318 0.27576 0.27624 0.30116 Eigenvalues --- 0.31380 0.31384 0.31465 0.31472 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.50718 0.51342 Eigenvalues --- 0.52948 0.52948 RFO step: Lambda=-1.57513633D-01 EMin= 8.06568528D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.646 Iteration 1 RMS(Cart)= 0.07582112 RMS(Int)= 0.00462670 Iteration 2 RMS(Cart)= 0.00396340 RMS(Int)= 0.00307555 Iteration 3 RMS(Cart)= 0.00000731 RMS(Int)= 0.00307555 Iteration 4 RMS(Cart)= 0.00000009 RMS(Int)= 0.00307555 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91954 -0.00534 0.00000 -0.01315 -0.01289 2.90665 R2 2.57003 0.01782 0.00000 0.01684 0.01684 2.58686 R3 2.11985 -0.01105 0.00000 -0.01515 -0.01515 2.10470 R4 2.86327 0.02145 0.00000 0.02763 0.02844 2.89171 R5 2.57003 0.02975 0.00000 0.02798 0.02798 2.59801 R6 2.92011 -0.02093 0.00000 -0.03072 -0.03072 2.88940 R7 2.57003 0.02674 0.00000 0.02515 0.02515 2.59518 R8 2.57003 0.02294 0.00000 0.02502 0.02470 2.59473 R9 2.11821 -0.00565 0.00000 -0.00773 -0.00773 2.11048 R10 2.97236 -0.04459 0.00000 -0.06676 -0.06754 2.90482 R11 2.11992 -0.01292 0.00000 -0.01771 -0.01771 2.10221 R12 2.11834 -0.00839 0.00000 -0.01148 -0.01148 2.10686 R13 2.02201 0.01549 0.00000 0.01889 0.01889 2.04090 R14 2.02201 0.01347 0.00000 0.01643 0.01643 2.03843 R15 2.02201 0.01648 0.00000 0.02010 0.02010 2.04211 R16 2.02201 0.01307 0.00000 0.01595 0.01595 2.03795 A1 1.98946 -0.01091 0.00000 -0.01872 -0.01849 1.97097 A2 1.88509 0.02332 0.00000 0.06046 0.05895 1.94404 A3 1.90952 0.01624 0.00000 0.05238 0.05111 1.96063 A4 1.91668 0.00681 0.00000 0.01395 0.01332 1.93000 A5 1.88990 0.01453 0.00000 0.04362 0.04125 1.93115 A6 1.90923 0.01300 0.00000 0.04389 0.04190 1.95113 A7 1.91457 -0.01356 0.00000 -0.01772 -0.01979 1.89478 A8 1.91271 0.02901 0.00000 0.06968 0.06762 1.98033 A9 1.95935 0.01546 0.00000 0.04796 0.04634 2.00568 A10 1.98875 0.02102 0.00000 0.04967 0.04771 2.03646 A11 1.88804 0.01193 0.00000 0.04319 0.04056 1.92860 A12 1.91244 0.00565 0.00000 0.02775 0.02382 1.93625 A13 1.96326 0.00952 0.00000 0.02836 0.02723 1.99049 A14 1.90917 0.01562 0.00000 0.04950 0.04903 1.95819 A15 1.86680 -0.00150 0.00000 0.00085 -0.00109 1.86571 A16 1.96187 0.00655 0.00000 0.01856 0.01634 1.97821 A17 1.91233 0.02814 0.00000 0.07631 0.07471 1.98704 A18 1.93413 -0.00216 0.00000 0.01118 0.00854 1.94267 A19 1.91063 0.04287 0.00000 0.09774 0.09048 2.00112 A20 1.91063 0.04967 0.00000 0.11159 0.10439 2.01503 A21 1.91063 -0.00872 0.00000 0.00323 -0.00779 1.90285 A22 1.91063 0.04189 0.00000 0.09579 0.08843 1.99907 A23 1.91063 0.05131 0.00000 0.11496 0.10769 2.01832 A24 1.91063 -0.00889 0.00000 0.00298 -0.00815 1.90248 D1 -0.94895 -0.01445 0.00000 -0.03363 -0.03455 -0.98349 D2 1.13479 0.01398 0.00000 0.05384 0.05324 1.18803 D3 1.17700 0.01602 0.00000 0.06480 0.06484 1.24185 D4 -3.02245 0.04445 0.00000 0.15227 0.15263 -2.86982 D5 0.92059 0.00627 0.00000 0.00392 0.00319 0.92378 D6 3.07920 0.02869 0.00000 0.08724 0.08856 -3.11542 D7 -1.19181 -0.02823 0.00000 -0.09954 -0.10099 -1.29280 D8 0.96679 -0.00582 0.00000 -0.01622 -0.01562 0.95118 D9 0.88280 0.00148 0.00000 -0.00307 -0.00276 0.88003 D10 3.04137 0.03120 0.00000 0.09176 0.09135 3.13272 D11 -1.18906 -0.02817 0.00000 -0.09113 -0.09096 -1.28002 D12 0.96952 0.00155 0.00000 0.00370 0.00315 0.97267 D13 0.62232 -0.02860 0.00000 -0.07692 -0.08211 0.54021 D14 2.71671 0.01758 0.00000 0.05579 0.05821 2.77492 D15 2.71074 -0.00420 0.00000 -0.00870 -0.01112 2.69962 D16 -1.47805 0.04198 0.00000 0.12400 0.12919 -1.34886 D17 -0.94978 0.03038 0.00000 0.08594 0.08529 -0.86449 D18 -3.08114 0.00041 0.00000 -0.01427 -0.01640 -3.09754 D19 -3.08077 -0.00756 0.00000 -0.02304 -0.02216 -3.10294 D20 1.07106 -0.03753 0.00000 -0.12325 -0.12386 0.94720 D21 0.97292 -0.02595 0.00000 -0.08195 -0.08752 0.88541 D22 3.06732 0.02004 0.00000 0.05020 0.05217 3.11949 D23 3.10497 -0.01224 0.00000 -0.02276 -0.02474 3.08024 D24 -1.08382 0.03375 0.00000 0.10938 0.11495 -0.96887 D25 0.92330 -0.02781 0.00000 -0.09768 -0.09832 0.82498 D26 -1.14854 -0.04230 0.00000 -0.14945 -0.15094 -1.29948 D27 3.04117 0.00621 0.00000 0.01268 0.01314 3.05430 D28 0.96933 -0.00828 0.00000 -0.03909 -0.03948 0.92984 D29 -0.93218 0.02307 0.00000 0.07423 0.07374 -0.85844 D30 -3.07860 -0.01663 0.00000 -0.04659 -0.04643 -3.12503 D31 1.16433 0.04701 0.00000 0.15267 0.15196 1.31629 D32 -0.98209 0.00730 0.00000 0.03185 0.03179 -0.95030 Item Value Threshold Converged? Maximum Force 0.051307 0.000450 NO RMS Force 0.023385 0.000300 NO Maximum Displacement 0.218895 0.001800 NO RMS Displacement 0.074487 0.001200 NO Predicted change in Energy=-9.172201D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.239362 -2.455500 0.091405 2 6 0 -1.702580 -2.519932 0.090571 3 6 0 -1.105138 -1.111202 0.078893 4 6 0 -1.764309 -0.293699 1.190214 5 6 0 -3.136154 -0.318217 1.242803 6 6 0 -3.742015 -1.726876 1.135608 7 1 0 -3.631953 -2.111540 -0.892476 8 1 0 -1.383924 0.756311 1.181567 9 1 0 -3.598600 0.294767 0.437865 10 1 0 -4.855962 -1.692158 1.166120 11 6 0 0.268085 -1.099518 0.088775 12 1 0 0.729367 -1.725559 -0.660681 13 1 0 0.723592 -0.122160 0.059442 14 6 0 -1.247777 -3.258358 1.157330 15 1 0 -1.912072 -4.051249 1.470077 16 1 0 -0.249697 -3.654795 1.058830 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.538132 0.000000 3 C 2.522342 1.530227 0.000000 4 C 2.838405 2.483775 1.529004 0.000000 5 C 2.429886 2.868854 2.471546 1.373071 0.000000 6 C 1.368909 2.424940 2.906687 2.443011 1.537166 7 H 1.113759 2.203553 2.886006 3.336201 2.832180 8 H 3.866113 3.467792 2.186599 1.116820 2.056372 9 H 2.795184 3.411456 2.884954 2.068077 1.112444 10 H 2.085929 3.433050 3.948197 3.393315 2.202574 11 C 3.760435 2.429218 1.373308 2.448089 3.678458 12 H 4.104784 2.666416 2.071186 3.419716 4.532782 13 H 4.598967 3.411245 2.079142 2.738197 4.041833 14 C 2.397329 1.374806 2.407001 3.009500 3.495383 15 H 2.491756 2.071679 3.351181 3.770854 3.935169 16 H 3.363379 2.082381 2.856908 3.688940 4.415680 6 7 8 9 10 6 C 0.000000 7 H 2.067173 0.000000 8 H 3.424752 4.192834 0.000000 9 H 2.143468 2.749769 2.381366 0.000000 10 H 1.114905 2.431439 4.248562 2.461541 0.000000 11 C 4.191699 4.146967 2.714301 4.125184 5.269511 12 H 4.818705 4.384498 3.744270 4.901002 5.876582 13 H 4.865686 4.882064 2.544111 4.358712 5.900936 14 C 2.926967 3.346818 4.017050 4.320728 3.933454 15 H 2.977124 3.507437 4.845081 4.774692 3.784731 16 H 3.989869 4.198677 4.556248 5.215342 5.008107 11 12 13 14 15 11 C 0.000000 12 H 1.079997 0.000000 13 H 1.078692 1.757697 0.000000 14 C 2.846091 3.092528 3.863598 0.000000 15 H 3.920943 4.114142 4.937039 1.080636 0.000000 16 H 2.781824 2.763554 3.798102 1.078438 1.757780 16 16 H 0.000000 Stoichiometry C8H8 Framework group C1[X(C8H8)] Deg. of freedom 42 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 -1.187360 0.927694 0.678104 2 6 0 0.325322 0.960981 0.401455 3 6 0 0.905410 -0.454992 0.412208 4 6 0 0.052836 -1.337230 -0.500276 5 6 0 -1.306173 -1.288889 -0.310324 6 6 0 -1.873335 0.135777 -0.202927 7 1 0 -1.400493 0.663765 1.738941 8 1 0 0.421318 -2.391331 -0.480798 9 1 0 -1.621846 -1.832610 0.607418 10 1 0 -2.975066 0.121438 -0.032640 11 6 0 2.254718 -0.495079 0.159749 12 1 0 2.846681 0.174070 0.766555 13 1 0 2.701314 -1.476755 0.180767 14 6 0 0.587635 1.611014 -0.781228 15 1 0 -0.116250 2.392467 -1.029529 16 1 0 1.590018 1.993306 -0.891278 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3898355 2.3463414 1.6359602 Standard basis: VSTO-6G (5D, 7F) There are 40 symmetry adapted cartesian basis functions of A symmetry. There are 40 symmetry adapted basis functions of A symmetry. 40 basis functions, 240 primitive gaussians, 40 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 189.0221721335 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= 40 RedAO= F EigKep= 0.00D+00 NBF= 40 NBsUse= 40 1.00D-04 EigRej= 0.00D+00 NBFU= 40 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Exercise 2\endo_extra_work\xylylene_minimisation_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999946 -0.008741 -0.001373 -0.005456 Ang= -1.19 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898175. 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) = 0.391600732938 A.U. after 15 cycles NFock= 14 Conv=0.67D-08 -V/T= 1.0160 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 0.051776736 0.045343388 -0.016398808 2 6 -0.048266890 0.040012766 0.067607424 3 6 0.046467713 -0.061109442 0.097916148 4 6 -0.017292136 0.053625112 -0.077162855 5 6 0.023536014 -0.080139230 -0.011852280 6 6 -0.040615543 0.048244588 -0.042732310 7 1 -0.013788550 -0.045072266 0.002409013 8 1 0.009638600 -0.010046423 0.010988507 9 1 -0.018082665 0.020066370 0.039090745 10 1 0.008179342 -0.004329673 0.015190611 11 6 -0.039195605 0.038258938 -0.075108317 12 1 0.012859932 -0.011155025 0.009171067 13 1 0.014403480 -0.001361486 0.022014724 14 6 0.000693567 -0.045640201 -0.081334258 15 1 -0.002092613 -0.000145226 0.016597365 16 1 0.011778617 0.013447811 0.023603225 ------------------------------------------------------------------- Cartesian Forces: Max 0.097916148 RMS 0.039717180 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.039239171 RMS 0.016717303 Search for a local minimum. Step number 2 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -8.68D-02 DEPred=-9.17D-02 R= 9.46D-01 TightC=F SS= 1.41D+00 RLast= 5.36D-01 DXNew= 5.0454D-01 1.6073D+00 Trust test= 9.46D-01 RLast= 5.36D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.574 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.12262571 RMS(Int)= 0.02625069 Iteration 2 RMS(Cart)= 0.02273266 RMS(Int)= 0.01583832 Iteration 3 RMS(Cart)= 0.00064528 RMS(Int)= 0.01582785 Iteration 4 RMS(Cart)= 0.00000533 RMS(Int)= 0.01582785 Iteration 5 RMS(Cart)= 0.00000022 RMS(Int)= 0.01582785 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90665 -0.01230 -0.02579 0.00000 -0.02486 2.88178 R2 2.58686 0.00256 0.03367 0.00000 0.03417 2.62103 R3 2.10470 -0.01119 -0.03030 0.00000 -0.03030 2.07440 R4 2.89171 -0.00231 0.05687 0.00000 0.06084 2.95255 R5 2.59801 -0.01111 0.05596 0.00000 0.05596 2.65396 R6 2.88940 -0.02338 -0.06143 0.00000 -0.06177 2.82763 R7 2.59518 -0.01203 0.05030 0.00000 0.05030 2.64547 R8 2.59473 0.00238 0.04940 0.00000 0.04757 2.64230 R9 2.11048 -0.00625 -0.01546 0.00000 -0.01546 2.09502 R10 2.90482 -0.03158 -0.13508 0.00000 -0.13864 2.76618 R11 2.10221 -0.00971 -0.03542 0.00000 -0.03542 2.06679 R12 2.10686 -0.00789 -0.02296 0.00000 -0.02296 2.08390 R13 2.04090 0.00559 0.03778 0.00000 0.03778 2.07868 R14 2.03843 0.00425 0.03285 0.00000 0.03285 2.07128 R15 2.04211 0.00620 0.04020 0.00000 0.04020 2.08231 R16 2.03795 0.00380 0.03189 0.00000 0.03189 2.06984 A1 1.97097 -0.00874 -0.03698 0.00000 -0.03679 1.93418 A2 1.94404 0.01709 0.11791 0.00000 0.10695 2.05099 A3 1.96063 0.01391 0.10222 0.00000 0.09209 2.05272 A4 1.93000 0.00706 0.02663 0.00000 0.02310 1.95310 A5 1.93115 0.01043 0.08250 0.00000 0.06842 1.99957 A6 1.95113 0.00547 0.08380 0.00000 0.07134 2.02247 A7 1.89478 -0.00780 -0.03957 0.00000 -0.05029 1.84449 A8 1.98033 0.01619 0.13524 0.00000 0.12261 2.10293 A9 2.00568 0.01258 0.09267 0.00000 0.08153 2.08721 A10 2.03646 0.01346 0.09543 0.00000 0.08377 2.12023 A11 1.92860 0.00894 0.08112 0.00000 0.06577 1.99437 A12 1.93625 0.00458 0.04763 0.00000 0.02557 1.96183 A13 1.99049 0.00671 0.05446 0.00000 0.04856 2.03905 A14 1.95819 0.01250 0.09805 0.00000 0.09542 2.05361 A15 1.86571 0.00058 -0.00218 0.00000 -0.01383 1.85187 A16 1.97821 0.00352 0.03268 0.00000 0.02004 1.99825 A17 1.98704 0.01878 0.14942 0.00000 0.13930 2.12634 A18 1.94267 0.00205 0.01707 0.00000 0.00147 1.94414 A19 2.00112 0.02036 0.18097 0.00000 0.13602 2.13714 A20 2.01503 0.02554 0.20879 0.00000 0.16424 2.17927 A21 1.90285 -0.00487 -0.01557 0.00000 -0.06697 1.83588 A22 1.99907 0.01865 0.17687 0.00000 0.13138 2.13044 A23 2.01832 0.02709 0.21538 0.00000 0.17044 2.18877 A24 1.90248 -0.00470 -0.01631 0.00000 -0.06817 1.83431 D1 -0.98349 -0.00916 -0.06909 0.00000 -0.07361 -1.05710 D2 1.18803 0.01035 0.10648 0.00000 0.10256 1.29059 D3 1.24185 0.01684 0.12969 0.00000 0.13081 1.37266 D4 -2.86982 0.03636 0.30527 0.00000 0.30698 -2.56284 D5 0.92378 0.00011 0.00638 0.00000 0.00259 0.92637 D6 -3.11542 0.02320 0.17713 0.00000 0.18433 -2.93109 D7 -1.29280 -0.02767 -0.20198 0.00000 -0.20980 -1.50260 D8 0.95118 -0.00457 -0.03124 0.00000 -0.02806 0.92312 D9 0.88003 0.00070 -0.00553 0.00000 -0.00272 0.87731 D10 3.13272 0.02382 0.18269 0.00000 0.17939 -2.97107 D11 -1.28002 -0.02191 -0.18192 0.00000 -0.17926 -1.45928 D12 0.97267 0.00121 0.00630 0.00000 0.00286 0.97552 D13 0.54021 -0.02248 -0.16422 0.00000 -0.18178 0.35843 D14 2.77492 0.01454 0.11641 0.00000 0.11996 2.89488 D15 2.69962 -0.00175 -0.02224 0.00000 -0.02579 2.67383 D16 -1.34886 0.03527 0.25839 0.00000 0.27595 -1.07291 D17 -0.86449 0.02249 0.17059 0.00000 0.16515 -0.69933 D18 -3.09754 -0.00394 -0.03280 0.00000 -0.04569 3.13995 D19 -3.10294 -0.00282 -0.04433 0.00000 -0.03890 3.14135 D20 0.94720 -0.02925 -0.24772 0.00000 -0.24975 0.69745 D21 0.88541 -0.02224 -0.17503 0.00000 -0.19499 0.69042 D22 3.11949 0.01462 0.10434 0.00000 0.10543 -3.05827 D23 3.08024 -0.00793 -0.04948 0.00000 -0.05056 3.02967 D24 -0.96887 0.02893 0.22990 0.00000 0.24985 -0.71902 D25 0.82498 -0.02368 -0.19665 0.00000 -0.19939 0.62559 D26 -1.29948 -0.03924 -0.30189 0.00000 -0.30950 -1.60898 D27 3.05430 0.00501 0.02627 0.00000 0.02682 3.08112 D28 0.92984 -0.01055 -0.07897 0.00000 -0.08329 0.84655 D29 -0.85844 0.01788 0.14748 0.00000 0.14257 -0.71587 D30 -3.12503 -0.01316 -0.09286 0.00000 -0.09039 3.06776 D31 1.31629 0.03896 0.30393 0.00000 0.29675 1.61304 D32 -0.95030 0.00792 0.06358 0.00000 0.06379 -0.88651 Item Value Threshold Converged? Maximum Force 0.039239 0.000450 NO RMS Force 0.016717 0.000300 NO Maximum Displacement 0.417727 0.001800 NO RMS Displacement 0.132782 0.001200 NO Predicted change in Energy=-9.314408D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.258681 -2.402165 0.005697 2 6 0 -1.741837 -2.508339 0.121697 3 6 0 -1.054712 -1.105647 0.083225 4 6 0 -1.780741 -0.271841 1.091495 5 6 0 -3.169416 -0.346394 1.236802 6 6 0 -3.782880 -1.663056 1.055780 7 1 0 -3.680390 -2.235666 -0.994026 8 1 0 -1.401450 0.765899 1.182679 9 1 0 -3.778773 0.354258 0.658917 10 1 0 -4.865558 -1.634292 1.263262 11 6 0 0.336650 -0.999121 -0.028807 12 1 0 0.928796 -1.660384 -0.678478 13 1 0 0.898352 -0.058809 0.012271 14 6 0 -1.292734 -3.383645 1.123962 15 1 0 -1.935029 -4.177357 1.538308 16 1 0 -0.270095 -3.763126 1.223556 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.524974 0.000000 3 C 2.558212 1.562423 0.000000 4 C 2.810968 2.438021 1.496315 0.000000 5 C 2.397870 2.820541 2.525704 1.398245 0.000000 6 C 1.386989 2.398514 2.949486 2.438301 1.463799 7 H 1.097727 2.253259 3.054766 3.437247 2.967665 8 H 3.856322 3.458639 2.198115 1.108639 2.089456 9 H 2.880114 3.554177 3.143764 2.138050 1.093700 10 H 2.180172 3.438715 4.024239 3.376666 2.129855 11 C 3.859550 2.573033 1.399923 2.503469 3.784219 12 H 4.307354 2.914033 2.195957 3.521710 4.710648 13 H 4.772031 3.603161 2.217061 2.896143 4.257806 14 C 2.465516 1.404418 2.515763 3.150005 3.572054 15 H 2.693002 2.197664 3.511072 3.934018 4.036198 16 H 3.502434 2.225895 2.996360 3.806384 4.481104 6 7 8 9 10 6 C 0.000000 7 H 2.130748 0.000000 8 H 3.403988 4.352126 0.000000 9 H 2.055984 3.074020 2.468895 0.000000 10 H 1.102755 2.619470 4.215146 2.345349 0.000000 11 C 4.311341 4.312458 2.757532 4.386491 5.397763 12 H 5.020712 4.655654 3.844580 5.292316 6.111102 13 H 5.057316 5.168773 2.709074 4.739649 6.104898 14 C 3.027525 3.391848 4.151383 4.513156 3.980542 15 H 3.157388 3.637191 4.984672 4.970740 3.889837 16 H 4.096108 4.345217 4.668372 5.438979 5.064760 11 12 13 14 15 11 C 0.000000 12 H 1.099990 0.000000 13 H 1.096077 1.744449 0.000000 14 C 3.109617 3.339703 4.134156 0.000000 15 H 4.209222 4.410304 5.226784 1.101909 0.000000 16 H 3.094555 3.078408 4.068715 1.095315 1.744322 16 16 H 0.000000 Stoichiometry C8H8 Framework group C1[X(C8H8)] Deg. of freedom 42 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 -1.211317 0.833148 0.763868 2 6 0 0.256620 0.952179 0.368217 3 6 0 0.969036 -0.438202 0.346523 4 6 0 0.089896 -1.330379 -0.472068 5 6 0 -1.303342 -1.280416 -0.364919 6 6 0 -1.901642 0.035951 -0.137058 7 1 0 -1.440797 0.711695 1.830448 8 1 0 0.468344 -2.366600 -0.582077 9 1 0 -1.782539 -1.958757 0.346703 10 1 0 -3.003134 -0.016584 -0.141945 11 6 0 2.359554 -0.521728 0.207705 12 1 0 3.045617 0.178522 0.706649 13 1 0 2.924361 -1.455882 0.109050 14 6 0 0.497467 1.781708 -0.739150 15 1 0 -0.226165 2.545656 -1.066174 16 1 0 1.476687 2.168375 -1.041361 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2501619 2.2333344 1.5526437 Standard basis: VSTO-6G (5D, 7F) There are 40 symmetry adapted cartesian basis functions of A symmetry. There are 40 symmetry adapted basis functions of A symmetry. 40 basis functions, 240 primitive gaussians, 40 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 186.6460356418 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= 40 RedAO= F EigKep= 0.00D+00 NBF= 40 NBsUse= 40 1.00D-04 EigRej= 0.00D+00 NBFU= 40 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Exercise 2\endo_extra_work\xylylene_minimisation_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999743 -0.015902 -0.004296 -0.015595 Ang= -2.60 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898175. 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) = 0.292979485935 A.U. after 15 cycles NFock= 14 Conv=0.84D-08 -V/T= 1.0120 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 0.037091190 0.041430675 0.011831466 2 6 -0.002199135 0.009688946 0.073668701 3 6 0.068263403 -0.059330811 0.072286035 4 6 -0.038675599 0.047581408 -0.051005303 5 6 0.063363392 -0.040676503 -0.019415365 6 6 -0.034945341 0.004688370 -0.044324397 7 1 -0.007891651 -0.036827238 0.007575323 8 1 0.006899305 -0.008865558 0.004806852 9 1 -0.007564025 0.021533958 0.034958384 10 1 0.004654033 -0.009756436 0.002038252 11 6 -0.057902001 0.012848251 -0.046119806 12 1 -0.008420797 -0.002413019 0.011222653 13 1 -0.008051307 -0.007640601 0.015442198 14 6 -0.010195269 -0.005672229 -0.075962507 15 1 -0.000438621 0.012511375 -0.003366868 16 1 -0.003987577 0.020899414 0.006364382 ------------------------------------------------------------------- Cartesian Forces: Max 0.075962507 RMS 0.033554974 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.074035328 RMS 0.017465915 Search for a local minimum. Step number 3 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00760 0.01330 0.01503 0.02164 0.02605 Eigenvalues --- 0.02617 0.02619 0.02697 0.02877 0.03448 Eigenvalues --- 0.03811 0.04173 0.05367 0.10608 0.11720 Eigenvalues --- 0.12575 0.13898 0.15017 0.15563 0.16000 Eigenvalues --- 0.16000 0.16004 0.17581 0.19992 0.20651 Eigenvalues --- 0.22203 0.25206 0.27370 0.27653 0.30610 Eigenvalues --- 0.31217 0.31429 0.31456 0.31488 0.37162 Eigenvalues --- 0.37230 0.37230 0.37249 0.50431 0.51594 Eigenvalues --- 0.52945 0.60856 RFO step: Lambda=-1.17319711D-01 EMin= 7.59795904D-03 Quartic linear search produced a step of 0.85713. Iteration 1 RMS(Cart)= 0.07792437 RMS(Int)= 0.05316680 Iteration 2 RMS(Cart)= 0.04425574 RMS(Int)= 0.01482353 Iteration 3 RMS(Cart)= 0.00287292 RMS(Int)= 0.01456447 Iteration 4 RMS(Cart)= 0.00000866 RMS(Int)= 0.01456447 Iteration 5 RMS(Cart)= 0.00000014 RMS(Int)= 0.01456447 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88178 -0.02149 -0.02131 -0.06164 -0.08099 2.80080 R2 2.62103 -0.02153 0.02929 -0.05816 -0.02713 2.59390 R3 2.07440 -0.00945 -0.02597 -0.01440 -0.04036 2.03404 R4 2.95255 -0.03585 0.05215 -0.13672 -0.08112 2.87143 R5 2.65396 -0.07404 0.04796 -0.17310 -0.12514 2.52883 R6 2.82763 -0.01948 -0.05295 -0.03452 -0.08896 2.73866 R7 2.64547 -0.07215 0.04311 -0.16683 -0.12372 2.52175 R8 2.64230 -0.03102 0.04078 -0.08193 -0.04432 2.59798 R9 2.09502 -0.00554 -0.01325 -0.00922 -0.02247 2.07255 R10 2.76618 0.01157 -0.11884 0.11133 -0.01027 2.75591 R11 2.06679 -0.00046 -0.03036 0.01550 -0.01486 2.05193 R12 2.08390 -0.00444 -0.01968 -0.00232 -0.02200 2.06191 R13 2.07868 -0.00971 0.03238 -0.04226 -0.00987 2.06880 R14 2.07128 -0.01010 0.02816 -0.04113 -0.01297 2.05831 R15 2.08231 -0.01002 0.03446 -0.04425 -0.00979 2.07251 R16 2.06984 -0.01039 0.02734 -0.04137 -0.01403 2.05581 A1 1.93418 -0.00394 -0.03154 0.00971 -0.02450 1.90968 A2 2.05099 0.00627 0.09167 0.01288 0.08096 2.13196 A3 2.05272 0.00874 0.07893 0.03960 0.09594 2.14866 A4 1.95310 0.00781 0.01980 0.03085 0.04836 2.00145 A5 1.99957 0.00544 0.05865 0.02083 0.06126 2.06082 A6 2.02247 -0.00383 0.06115 -0.01316 0.02909 2.05156 A7 1.84449 0.00577 -0.04310 0.05818 0.00427 1.84876 A8 2.10293 -0.00262 0.10509 -0.03005 0.05566 2.15860 A9 2.08721 0.00570 0.06988 0.01980 0.07146 2.15867 A10 2.12023 -0.00034 0.07180 -0.01971 0.03429 2.15453 A11 1.99437 0.00611 0.05638 0.03180 0.06368 2.05805 A12 1.96183 0.00566 0.02192 0.05206 0.04551 2.00734 A13 2.03905 0.00202 0.04162 0.00945 0.04247 2.08152 A14 2.05361 0.00403 0.08178 0.00994 0.08107 2.13468 A15 1.85187 0.00703 -0.01186 0.06394 0.03336 1.88523 A16 1.99825 -0.00089 0.01718 0.01191 0.01217 2.01042 A17 2.12634 0.00197 0.11940 -0.01188 0.08304 2.20938 A18 1.94414 0.01153 0.00126 0.08201 0.05551 1.99965 A19 2.13714 -0.00178 0.11659 -0.03822 0.04330 2.18044 A20 2.17927 -0.00162 0.14078 -0.04970 0.05609 2.23536 A21 1.83588 0.00991 -0.05740 0.09601 0.00250 1.83838 A22 2.13044 -0.00330 0.11261 -0.04287 0.03450 2.16494 A23 2.18877 -0.00058 0.14609 -0.04757 0.06342 2.25219 A24 1.83431 0.01030 -0.05843 0.09794 0.00328 1.83759 D1 -1.05710 -0.00047 -0.06309 0.04292 -0.02685 -1.08395 D2 1.29059 0.00742 0.08791 0.07632 0.16095 1.45154 D3 1.37266 0.01639 0.11212 0.13501 0.24709 1.61974 D4 -2.56284 0.02428 0.26312 0.16841 0.43488 -2.12796 D5 0.92637 -0.00925 0.00222 -0.08662 -0.08508 0.84129 D6 -2.93109 0.01339 0.15799 0.06466 0.23179 -2.69930 D7 -1.50260 -0.02501 -0.17983 -0.16675 -0.35476 -1.85736 D8 0.92312 -0.00237 -0.02405 -0.01547 -0.03789 0.88523 D9 0.87731 -0.00003 -0.00233 -0.01396 -0.01141 0.86590 D10 -2.97107 0.01336 0.15376 0.05616 0.20724 -2.76384 D11 -1.45928 -0.01261 -0.15365 -0.06465 -0.21368 -1.67296 D12 0.97552 0.00078 0.00245 0.00547 0.00497 0.98049 D13 0.35843 -0.00986 -0.15581 -0.01371 -0.17952 0.17891 D14 2.89488 0.00708 0.10282 0.03329 0.13308 3.02796 D15 2.67383 0.00398 -0.02211 0.04231 0.02323 2.69706 D16 -1.07291 0.02092 0.23652 0.08931 0.33583 -0.73708 D17 -0.69933 0.01033 0.14156 0.04733 0.18519 -0.51414 D18 3.13995 -0.00878 -0.03917 -0.06820 -0.11866 3.02130 D19 3.14135 0.00117 -0.03334 0.00263 -0.02572 3.11562 D20 0.69745 -0.01794 -0.21407 -0.11291 -0.32957 0.36787 D21 0.69042 -0.01324 -0.16713 -0.05295 -0.23137 0.45906 D22 -3.05827 0.00373 0.09036 -0.00527 0.08083 -2.97744 D23 3.02967 0.00130 -0.04334 0.03726 -0.00181 3.02787 D24 -0.71902 0.01828 0.21415 0.08494 0.31038 -0.40863 D25 0.62559 -0.01655 -0.17090 -0.09721 -0.26878 0.35681 D26 -1.60898 -0.03380 -0.26528 -0.21637 -0.48981 -2.09879 D27 3.08112 0.00245 0.02298 0.00979 0.03378 3.11490 D28 0.84655 -0.01479 -0.07139 -0.10938 -0.18725 0.65930 D29 -0.71587 0.01031 0.12220 0.08649 0.20271 -0.51316 D30 3.06776 -0.00669 -0.07747 -0.01402 -0.08923 2.97854 D31 1.61304 0.02465 0.25435 0.17093 0.41740 2.03044 D32 -0.88651 0.00765 0.05468 0.07042 0.12547 -0.76104 Item Value Threshold Converged? Maximum Force 0.074035 0.000450 NO RMS Force 0.017466 0.000300 NO Maximum Displacement 0.551652 0.001800 NO RMS Displacement 0.114250 0.001200 NO Predicted change in Energy=-9.933726D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.215457 -2.371354 -0.054650 2 6 0 -1.755745 -2.455511 0.187901 3 6 0 -1.027406 -1.122697 0.143253 4 6 0 -1.782383 -0.228135 0.997690 5 6 0 -3.137501 -0.338780 1.201316 6 6 0 -3.798073 -1.609815 0.927560 7 1 0 -3.640838 -2.490589 -1.036180 8 1 0 -1.362559 0.764629 1.200225 9 1 0 -3.829130 0.459938 0.950838 10 1 0 -4.834768 -1.663983 1.263509 11 6 0 0.282679 -1.002461 -0.080321 12 1 0 0.892018 -1.721195 -0.637667 13 1 0 0.900296 -0.109781 0.009424 14 6 0 -1.313262 -3.373814 1.054910 15 1 0 -1.936906 -4.171959 1.475437 16 1 0 -0.289462 -3.654177 1.293095 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.482117 0.000000 3 C 2.527029 1.519495 0.000000 4 C 2.784692 2.370163 1.449239 0.000000 5 C 2.390583 2.723383 2.487273 1.374791 0.000000 6 C 1.372632 2.330966 2.920448 2.444783 1.458365 7 H 1.076367 2.247928 3.176825 3.564994 3.144840 8 H 3.852575 3.398337 2.188953 1.096746 2.089960 9 H 3.066564 3.657984 3.317618 2.159818 1.085836 10 H 2.204560 3.356163 4.005492 3.383692 2.154239 11 C 3.756525 2.517631 1.334453 2.454825 3.712236 12 H 4.199282 2.869047 2.156902 3.472182 4.640039 13 H 4.696620 3.548078 2.181729 2.861371 4.216260 14 C 2.419585 1.338199 2.445477 3.180982 3.544110 15 H 2.686641 2.153315 3.449624 3.975660 4.026145 16 H 3.467491 2.192770 2.876645 3.748845 4.371682 6 7 8 9 10 6 C 0.000000 7 H 2.157953 0.000000 8 H 3.412339 4.559442 0.000000 9 H 2.070117 3.562205 2.497800 0.000000 10 H 1.091115 2.719801 4.237734 2.370677 0.000000 11 C 4.247026 4.303740 2.732986 4.484292 5.332143 12 H 4.945634 4.614929 3.826263 5.437825 6.034387 13 H 5.016746 5.232918 2.702427 4.855751 6.072827 14 C 3.049950 3.251208 4.141287 4.586728 3.920209 15 H 3.213829 3.469670 4.977501 5.030923 3.838289 16 H 4.077178 4.243958 4.548187 5.438045 4.962011 11 12 13 14 15 11 C 0.000000 12 H 1.094764 0.000000 13 H 1.089212 1.736505 0.000000 14 C 3.075564 3.234073 4.080048 0.000000 15 H 4.170450 4.298170 5.167224 1.096727 0.000000 16 H 3.040594 2.976601 3.952983 1.087889 1.736496 16 16 H 0.000000 Stoichiometry C8H8 Framework group C1[X(C8H8)] Deg. of freedom 42 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 -1.159050 0.849432 0.762205 2 6 0 0.236903 0.911430 0.268096 3 6 0 0.970578 -0.419199 0.271149 4 6 0 0.086002 -1.362547 -0.383004 5 6 0 -1.284638 -1.258823 -0.357784 6 6 0 -1.896571 0.029976 -0.055520 7 1 0 -1.410612 1.032427 1.792640 8 1 0 0.471196 -2.368033 -0.591511 9 1 0 -1.917991 -2.036944 0.057465 10 1 0 -2.975835 0.067518 -0.211441 11 6 0 2.300334 -0.531029 0.273869 12 1 0 2.991617 0.218723 0.672000 13 1 0 2.899088 -1.430402 0.136021 14 6 0 0.518344 1.771050 -0.718120 15 1 0 -0.173225 2.543843 -1.074957 16 1 0 1.484349 2.031122 -1.145556 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3141656 2.3165366 1.5828826 Standard basis: VSTO-6G (5D, 7F) There are 40 symmetry adapted cartesian basis functions of A symmetry. There are 40 symmetry adapted basis functions of A symmetry. 40 basis functions, 240 primitive gaussians, 40 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 188.3719548004 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= 40 RedAO= F EigKep= 0.00D+00 NBF= 40 NBsUse= 40 1.00D-04 EigRej= 0.00D+00 NBFU= 40 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Exercise 2\endo_extra_work\xylylene_minimisation_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999946 0.009147 0.000687 0.004830 Ang= 1.19 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898175. 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) = 0.195116722595 A.U. after 15 cycles NFock= 14 Conv=0.70D-08 -V/T= 1.0079 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 0.003668857 0.027729726 0.011241892 2 6 0.005497719 0.015399837 0.012417388 3 6 0.019293686 -0.044479186 0.037997810 4 6 -0.037207733 0.050729987 -0.010718491 5 6 0.034144273 -0.019485548 -0.018128518 6 6 -0.024615078 -0.000821834 -0.025495167 7 1 -0.005606555 -0.027295693 0.006035268 8 1 0.005932609 -0.002596468 -0.000101481 9 1 0.000017497 0.013102173 0.029261569 10 1 0.000644754 -0.004360230 -0.006281509 11 6 0.010793706 0.007327731 -0.031413823 12 1 -0.007732839 -0.001783967 0.004685571 13 1 -0.008144475 -0.001510193 0.008943350 14 6 0.006541934 -0.032766584 -0.014101914 15 1 -0.001492483 0.005636552 -0.005718823 16 1 -0.001735872 0.015173697 0.001376878 ------------------------------------------------------------------- Cartesian Forces: Max 0.050729987 RMS 0.018972445 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.022133291 RMS 0.008156977 Search for a local minimum. Step number 4 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -9.79D-02 DEPred=-9.93D-02 R= 9.85D-01 TightC=F SS= 1.41D+00 RLast= 1.32D+00 DXNew= 8.4853D-01 3.9634D+00 Trust test= 9.85D-01 RLast= 1.32D+00 DXMaxT set to 8.49D-01 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00686 0.01111 0.01300 0.01719 0.01897 Eigenvalues --- 0.02088 0.02284 0.02582 0.02619 0.02789 Eigenvalues --- 0.02819 0.03259 0.04413 0.12848 0.13607 Eigenvalues --- 0.14602 0.15147 0.15549 0.16000 0.16001 Eigenvalues --- 0.16032 0.16393 0.18429 0.21600 0.22192 Eigenvalues --- 0.22476 0.25515 0.27288 0.28463 0.31016 Eigenvalues --- 0.31293 0.31443 0.31449 0.31656 0.37182 Eigenvalues --- 0.37230 0.37230 0.37256 0.50125 0.51686 Eigenvalues --- 0.52945 0.67765 RFO step: Lambda=-4.64073154D-02 EMin= 6.85701093D-03 Quartic linear search produced a step of 0.79260. Iteration 1 RMS(Cart)= 0.09765805 RMS(Int)= 0.07228293 Iteration 2 RMS(Cart)= 0.05428825 RMS(Int)= 0.01305450 Iteration 3 RMS(Cart)= 0.00687674 RMS(Int)= 0.01114120 Iteration 4 RMS(Cart)= 0.00007735 RMS(Int)= 0.01114087 Iteration 5 RMS(Cart)= 0.00000066 RMS(Int)= 0.01114087 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80080 0.00703 -0.06419 0.08447 0.02276 2.82355 R2 2.59390 -0.00871 -0.02150 -0.00179 -0.02229 2.57161 R3 2.03404 -0.00026 -0.03199 0.02072 -0.01128 2.02276 R4 2.87143 -0.00818 -0.06430 0.02401 -0.03812 2.83331 R5 2.52883 -0.00265 -0.09918 0.07026 -0.02892 2.49991 R6 2.73866 0.02071 -0.07051 0.14220 0.07064 2.80931 R7 2.52175 -0.00165 -0.09806 0.07162 -0.02644 2.49531 R8 2.59798 -0.01388 -0.03513 -0.01127 -0.04923 2.54875 R9 2.07255 -0.00010 -0.01781 0.01199 -0.00582 2.06673 R10 2.75591 0.01931 -0.00814 0.09087 0.08076 2.83667 R11 2.05193 0.00288 -0.01178 0.01848 0.00670 2.05863 R12 2.06191 -0.00233 -0.01743 0.00161 -0.01582 2.04608 R13 2.06880 -0.00552 -0.00783 -0.01081 -0.01863 2.05017 R14 2.05831 -0.00512 -0.01028 -0.00796 -0.01824 2.04007 R15 2.07251 -0.00545 -0.00776 -0.01041 -0.01818 2.05434 R16 2.05581 -0.00524 -0.01112 -0.00783 -0.01895 2.03686 A1 1.90968 0.00362 -0.01942 0.06768 0.03927 1.94895 A2 2.13196 -0.00169 0.06417 -0.04555 -0.00657 2.12539 A3 2.14866 0.00173 0.07604 -0.01155 0.04137 2.19003 A4 2.00145 -0.00058 0.03833 -0.01206 0.02329 2.02475 A5 2.06082 0.00314 0.04855 0.00847 0.04021 2.10104 A6 2.05156 0.00086 0.02306 0.02203 0.02846 2.08002 A7 1.84876 0.00590 0.00338 0.05436 0.04964 1.89840 A8 2.15860 -0.00430 0.04412 -0.01625 0.00416 2.16275 A9 2.15867 0.00252 0.05664 0.00145 0.03549 2.19416 A10 2.15453 -0.00620 0.02718 -0.03456 -0.02293 2.13159 A11 2.05805 0.00167 0.05047 -0.00899 0.01801 2.07607 A12 2.00734 0.00718 0.03607 0.04821 0.06115 2.06850 A13 2.08152 0.00354 0.03366 0.01883 0.03946 2.12098 A14 2.13468 -0.00414 0.06426 -0.03125 0.01233 2.14701 A15 1.88523 0.00649 0.02644 0.05982 0.06644 1.95167 A16 2.01042 0.00147 0.00964 0.03834 0.03092 2.04135 A17 2.20938 -0.00518 0.06582 -0.05571 -0.02003 2.18935 A18 1.99965 0.00730 0.04400 0.03571 0.04991 2.04956 A19 2.18044 -0.00316 0.03432 -0.02729 -0.00723 2.17321 A20 2.23536 -0.00654 0.04446 -0.05735 -0.02714 2.20822 A21 1.83838 0.01072 0.00198 0.07248 0.06016 1.89854 A22 2.16494 -0.00214 0.02735 -0.01450 -0.00119 2.16375 A23 2.25219 -0.00760 0.05027 -0.06964 -0.03341 2.21878 A24 1.83759 0.01071 0.00260 0.07122 0.05974 1.89733 D1 -1.08395 0.00409 -0.02128 0.12775 0.10088 -0.98307 D2 1.45154 0.00978 0.12757 0.16458 0.29127 1.74280 D3 1.61974 0.01279 0.19584 0.15142 0.34215 1.96189 D4 -2.12796 0.01849 0.34469 0.18826 0.53254 -1.59542 D5 0.84129 -0.00790 -0.06743 -0.11936 -0.18069 0.66060 D6 -2.69930 0.00466 0.18372 -0.05379 0.13373 -2.56557 D7 -1.85736 -0.01568 -0.28118 -0.13334 -0.41824 -2.27560 D8 0.88523 -0.00312 -0.03003 -0.06778 -0.10382 0.78142 D9 0.86590 -0.00301 -0.00904 -0.06439 -0.07110 0.79480 D10 -2.76384 0.00611 0.16426 0.01498 0.17769 -2.58614 D11 -1.67296 -0.00951 -0.16936 -0.09616 -0.26338 -1.93634 D12 0.98049 -0.00038 0.00394 -0.01679 -0.01459 0.96590 D13 0.17891 -0.00114 -0.14228 0.06436 -0.08245 0.09647 D14 3.02796 0.00542 0.10548 0.01057 0.11249 3.14045 D15 2.69706 0.00425 0.01841 0.09032 0.11230 2.80936 D16 -0.73708 0.01081 0.26618 0.03654 0.30724 -0.42984 D17 -0.51414 0.00367 0.14678 0.00041 0.14843 -0.36571 D18 3.02130 -0.00590 -0.09405 -0.02440 -0.11633 2.90497 D19 3.11562 -0.00304 -0.02039 -0.07271 -0.09499 3.02063 D20 0.36787 -0.01261 -0.26122 -0.09751 -0.35975 0.00812 D21 0.45906 -0.00737 -0.18338 -0.01977 -0.20610 0.25295 D22 -2.97744 -0.00059 0.06406 -0.06913 -0.00706 -2.98451 D23 3.02787 0.00371 -0.00143 0.08601 0.08657 3.11443 D24 -0.40863 0.01049 0.24601 0.03665 0.28561 -0.12303 D25 0.35681 -0.00982 -0.21303 -0.04001 -0.25186 0.10495 D26 -2.09879 -0.02213 -0.38822 -0.14171 -0.53161 -2.63039 D27 3.11490 -0.00153 0.02677 -0.02692 0.00310 3.11799 D28 0.65930 -0.01384 -0.14841 -0.12863 -0.27665 0.38265 D29 -0.51316 0.00824 0.16066 0.09147 0.25272 -0.26044 D30 2.97854 -0.00002 -0.07072 0.05575 -0.01976 2.95877 D31 2.03044 0.01526 0.33083 0.14938 0.48572 2.51616 D32 -0.76104 0.00701 0.09944 0.11366 0.21323 -0.54781 Item Value Threshold Converged? Maximum Force 0.022133 0.000450 NO RMS Force 0.008157 0.000300 NO Maximum Displacement 0.607930 0.001800 NO RMS Displacement 0.140604 0.001200 NO Predicted change in Energy=-6.302039D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.209021 -2.374096 -0.044194 2 6 0 -1.751099 -2.441441 0.275875 3 6 0 -1.009372 -1.138916 0.240637 4 6 0 -1.811966 -0.111902 0.955570 5 6 0 -3.139485 -0.247426 1.151588 6 6 0 -3.863814 -1.507228 0.775355 7 1 0 -3.611604 -2.812292 -0.933950 8 1 0 -1.338137 0.835646 1.227120 9 1 0 -3.817601 0.601538 1.230106 10 1 0 -4.885798 -1.615735 1.116093 11 6 0 0.260200 -1.023062 -0.103435 12 1 0 0.834349 -1.795451 -0.604218 13 1 0 0.871462 -0.137585 -0.015474 14 6 0 -1.270806 -3.437659 1.001766 15 1 0 -1.860452 -4.290469 1.328627 16 1 0 -0.245353 -3.593607 1.294876 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.494161 0.000000 3 C 2.538750 1.499324 0.000000 4 C 2.840565 2.427435 1.486622 0.000000 5 C 2.440790 2.740108 2.482332 1.348738 0.000000 6 C 1.360835 2.363430 2.927357 2.487869 1.501102 7 H 1.070399 2.250041 3.309298 3.755141 3.339297 8 H 3.926690 3.437253 2.231621 1.093664 2.103237 9 H 3.293723 3.800094 3.448824 2.146378 1.089379 10 H 2.175537 3.348746 4.002557 3.425744 2.218815 11 C 3.723479 2.490180 1.320462 2.499115 3.706015 12 H 4.122778 2.806494 2.131695 3.502894 4.612006 13 H 4.653295 3.502922 2.146111 2.853835 4.178731 14 C 2.445787 1.322894 2.435546 3.369814 3.700270 15 H 2.715835 2.130528 3.440980 4.195467 4.244227 16 H 3.473275 2.152468 2.778607 3.832973 4.426450 6 7 8 9 10 6 C 0.000000 7 H 2.165300 0.000000 8 H 3.474507 4.811063 0.000000 9 H 2.157737 4.047198 2.490494 0.000000 10 H 1.082741 2.694067 4.313641 2.463807 0.000000 11 C 4.244311 4.345338 2.789239 4.587605 5.321636 12 H 4.905001 4.572656 3.872489 5.545354 5.975940 13 H 4.992412 5.300522 2.715427 4.907656 6.050737 14 C 3.240604 3.101195 4.279773 4.780525 4.049771 15 H 3.473615 3.220372 5.153656 5.269903 4.043772 16 H 4.209054 4.112148 4.562571 5.510390 5.047541 11 12 13 14 15 11 C 0.000000 12 H 1.084904 0.000000 13 H 1.079560 1.759693 0.000000 14 C 3.065245 3.115720 4.063814 0.000000 15 H 4.150170 4.150055 5.149409 1.087109 0.000000 16 H 2.969606 2.829431 3.861138 1.077862 1.759346 16 16 H 0.000000 Stoichiometry C8H8 Framework group C1[X(C8H8)] Deg. of freedom 42 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 -1.072914 0.997225 0.695790 2 6 0 0.318895 0.884092 0.164203 3 6 0 0.922826 -0.487988 0.189414 4 6 0 -0.077934 -1.460613 -0.322960 5 6 0 -1.399432 -1.191169 -0.334632 6 6 0 -1.928129 0.160969 0.046825 7 1 0 -1.289821 1.529110 1.599009 8 1 0 0.251671 -2.469097 -0.588334 9 1 0 -2.163377 -1.963209 -0.250428 10 1 0 -2.973856 0.361299 -0.149774 11 6 0 2.211777 -0.722751 0.354065 12 1 0 2.929855 0.009802 0.707260 13 1 0 2.710601 -1.673959 0.245310 14 6 0 0.781079 1.776438 -0.696118 15 1 0 0.237307 2.668285 -0.997325 16 1 0 1.760618 1.800562 -1.145238 --------------------------------------------------------------------- Rotational constants (GHZ): 3.1699652 2.3348789 1.5264179 Standard basis: VSTO-6G (5D, 7F) There are 40 symmetry adapted cartesian basis functions of A symmetry. There are 40 symmetry adapted basis functions of A symmetry. 40 basis functions, 240 primitive gaussians, 40 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 187.4831052051 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= 40 RedAO= F EigKep= 0.00D+00 NBF= 40 NBsUse= 40 1.00D-04 EigRej= 0.00D+00 NBFU= 40 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Exercise 2\endo_extra_work\xylylene_minimisation_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998706 0.010567 0.005778 0.049404 Ang= 5.83 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898175. 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) = 0.134394776773 A.U. after 15 cycles NFock= 14 Conv=0.46D-08 -V/T= 1.0054 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 0.008153022 0.021449526 0.012527507 2 6 -0.008645990 0.019868028 -0.007118333 3 6 -0.017407423 -0.008921384 0.028606863 4 6 -0.002678018 0.011092574 -0.009612938 5 6 -0.008467292 -0.023491509 -0.015584880 6 6 0.008737609 0.012915887 -0.007058280 7 1 -0.003422502 -0.018000368 0.007052268 8 1 0.004022511 -0.003284251 -0.003683976 9 1 0.002995671 -0.000187439 0.016768674 10 1 -0.002287080 0.004094684 -0.009060272 11 6 0.019382465 0.005458545 -0.015708939 12 1 -0.003249765 -0.002129457 0.001384295 13 1 -0.003287780 0.002513746 0.003199660 14 6 0.005788282 -0.029507447 0.000665078 15 1 -0.001186797 0.000758332 -0.004164522 16 1 0.001553087 0.007370533 0.001787795 ------------------------------------------------------------------- Cartesian Forces: Max 0.029507447 RMS 0.011445037 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017394633 RMS 0.005579770 Search for a local minimum. Step number 5 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -6.07D-02 DEPred=-6.30D-02 R= 9.64D-01 TightC=F SS= 1.41D+00 RLast= 1.45D+00 DXNew= 1.4270D+00 4.3390D+00 Trust test= 9.64D-01 RLast= 1.45D+00 DXMaxT set to 1.43D+00 ITU= 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00613 0.00949 0.01114 0.01476 0.01552 Eigenvalues --- 0.01716 0.01897 0.02352 0.02532 0.02629 Eigenvalues --- 0.02638 0.02840 0.03640 0.14905 0.15244 Eigenvalues --- 0.15514 0.15926 0.15998 0.16000 0.16014 Eigenvalues --- 0.16041 0.18333 0.19620 0.22363 0.23250 Eigenvalues --- 0.24182 0.26856 0.27235 0.29788 0.31152 Eigenvalues --- 0.31412 0.31440 0.31489 0.33058 0.37138 Eigenvalues --- 0.37230 0.37231 0.37275 0.50279 0.51482 Eigenvalues --- 0.52951 0.69038 RFO step: Lambda=-2.71908110D-02 EMin= 6.12687860D-03 Quartic linear search produced a step of 0.85792. Iteration 1 RMS(Cart)= 0.11044931 RMS(Int)= 0.08647440 Iteration 2 RMS(Cart)= 0.06070178 RMS(Int)= 0.01905150 Iteration 3 RMS(Cart)= 0.01455537 RMS(Int)= 0.00901172 Iteration 4 RMS(Cart)= 0.00040599 RMS(Int)= 0.00900255 Iteration 5 RMS(Cart)= 0.00000273 RMS(Int)= 0.00900255 Iteration 6 RMS(Cart)= 0.00000005 RMS(Int)= 0.00900255 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82355 -0.00627 0.01953 -0.05103 -0.03003 2.79352 R2 2.57161 -0.00854 -0.01913 -0.01314 -0.03408 2.53753 R3 2.02276 0.00279 -0.00968 0.01194 0.00226 2.02503 R4 2.83331 -0.00337 -0.03270 0.00091 -0.02854 2.80477 R5 2.49991 0.01739 -0.02481 0.04821 0.02340 2.52331 R6 2.80931 -0.00717 0.06061 -0.09463 -0.03231 2.77700 R7 2.49531 0.01576 -0.02268 0.04209 0.01941 2.51472 R8 2.54875 0.00019 -0.04224 0.01284 -0.03102 2.51773 R9 2.06673 -0.00202 -0.00500 -0.01065 -0.01564 2.05108 R10 2.83667 -0.01635 0.06929 -0.14302 -0.07709 2.75958 R11 2.05863 -0.00080 0.00574 -0.01007 -0.00433 2.05430 R12 2.04608 -0.00110 -0.01358 -0.00128 -0.01485 2.03123 R13 2.05017 -0.00084 -0.01599 0.00570 -0.01028 2.03989 R14 2.04007 0.00046 -0.01565 0.01017 -0.00547 2.03460 R15 2.05434 -0.00120 -0.01559 0.00405 -0.01155 2.04279 R16 2.03686 0.00090 -0.01626 0.01216 -0.00410 2.03277 A1 1.94895 0.00493 0.03369 0.05101 0.06926 2.01821 A2 2.12539 -0.00434 -0.00564 -0.04374 -0.06362 2.06177 A3 2.19003 0.00013 0.03549 -0.00810 0.01318 2.20321 A4 2.02475 -0.00455 0.01998 -0.01667 -0.00686 2.01789 A5 2.10104 -0.00023 0.03450 -0.00857 0.01339 2.11442 A6 2.08002 0.00552 0.02441 0.03520 0.04919 2.12921 A7 1.89840 0.00279 0.04259 0.01787 0.05463 1.95303 A8 2.16275 0.00216 0.00357 0.02235 0.00190 2.16466 A9 2.19416 -0.00403 0.03044 -0.03509 -0.02867 2.16549 A10 2.13159 -0.00241 -0.01967 0.00416 -0.02249 2.10910 A11 2.07607 -0.00427 0.01546 -0.04345 -0.04127 2.03480 A12 2.06850 0.00678 0.05246 0.03179 0.07055 2.13905 A13 2.12098 0.00102 0.03385 0.00085 0.01543 2.13641 A14 2.14701 -0.00319 0.01058 0.00039 -0.00891 2.13810 A15 1.95167 0.00341 0.05700 0.01185 0.05082 2.00249 A16 2.04135 0.00177 0.02653 0.02627 0.03479 2.07613 A17 2.18935 -0.00166 -0.01718 -0.00333 -0.03623 2.15312 A18 2.04956 0.00005 0.04282 -0.02721 -0.00151 2.04805 A19 2.17321 -0.00185 -0.00620 -0.00628 -0.01756 2.15565 A20 2.20822 -0.00418 -0.02329 -0.01459 -0.04295 2.16526 A21 1.89854 0.00612 0.05162 0.01706 0.06359 1.96213 A22 2.16375 -0.00043 -0.00102 0.00184 -0.00386 2.15989 A23 2.21878 -0.00557 -0.02866 -0.02265 -0.05598 2.16280 A24 1.89733 0.00607 0.05125 0.01656 0.06314 1.96047 D1 -0.98307 0.00497 0.08655 0.12351 0.20780 -0.77527 D2 1.74280 0.00815 0.24988 0.15732 0.40564 2.14845 D3 1.96189 0.00881 0.29354 0.11930 0.40323 2.36513 D4 -1.59542 0.01198 0.45687 0.15312 0.60108 -0.99434 D5 0.66060 -0.00393 -0.15502 -0.10719 -0.26008 0.40052 D6 -2.56557 -0.00157 0.11473 -0.16986 -0.05595 -2.62152 D7 -2.27560 -0.00737 -0.35881 -0.09835 -0.46416 -2.73976 D8 0.78142 -0.00500 -0.08907 -0.16102 -0.26004 0.52138 D9 0.79480 -0.00270 -0.06100 -0.03629 -0.10000 0.69480 D10 -2.58614 0.00056 0.15245 -0.02005 0.13621 -2.44993 D11 -1.93634 -0.00442 -0.22596 -0.05888 -0.29055 -2.22689 D12 0.96590 -0.00116 -0.01251 -0.04264 -0.05434 0.91156 D13 0.09647 0.00218 -0.07073 0.06215 -0.01229 0.08418 D14 3.14045 0.00355 0.09651 0.00079 0.09357 -3.04917 D15 2.80936 0.00304 0.09634 0.08445 0.18452 2.99388 D16 -0.42984 0.00441 0.26358 0.02310 0.29038 -0.13947 D17 -0.36571 -0.00007 0.12734 -0.04889 0.08081 -0.28490 D18 2.90497 -0.00149 -0.09980 0.01742 -0.07095 2.83401 D19 3.02063 -0.00449 -0.08150 -0.07556 -0.16080 2.85983 D20 0.00812 -0.00590 -0.30864 -0.00925 -0.31256 -0.30444 D21 0.25295 -0.00322 -0.17682 -0.00324 -0.17870 0.07425 D22 -2.98451 -0.00159 -0.00606 -0.05910 -0.06387 -3.04838 D23 3.11443 0.00173 0.07427 0.02492 0.09790 -3.07085 D24 -0.12303 0.00336 0.24503 -0.03094 0.21272 0.08970 D25 0.10495 -0.00320 -0.21608 0.03374 -0.18085 -0.07590 D26 -2.63039 -0.00777 -0.45608 -0.00903 -0.46154 -3.09193 D27 3.11799 -0.00258 0.00266 -0.03763 -0.02824 3.08975 D28 0.38265 -0.00714 -0.23734 -0.08039 -0.30893 0.07372 D29 -0.26044 0.00628 0.21682 0.06310 0.28170 0.02126 D30 2.95877 0.00420 -0.01696 0.11968 0.09171 3.05048 D31 2.51616 0.00902 0.41671 0.09937 0.53015 3.04631 D32 -0.54781 0.00694 0.18294 0.15595 0.34015 -0.20766 Item Value Threshold Converged? Maximum Force 0.017395 0.000450 NO RMS Force 0.005580 0.000300 NO Maximum Displacement 0.598307 0.001800 NO RMS Displacement 0.168247 0.001200 NO Predicted change in Energy=-3.276257D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.189795 -2.369373 0.049258 2 6 0 -1.753731 -2.439236 0.392936 3 6 0 -1.023747 -1.147231 0.365461 4 6 0 -1.830642 -0.049928 0.917135 5 6 0 -3.147977 -0.179841 1.068256 6 6 0 -3.874625 -1.363241 0.616547 7 1 0 -3.586324 -3.108788 -0.617340 8 1 0 -1.294915 0.847739 1.209120 9 1 0 -3.776972 0.629245 1.430897 10 1 0 -4.920949 -1.421320 0.855716 11 6 0 0.214501 -1.001319 -0.099617 12 1 0 0.775929 -1.799802 -0.560553 13 1 0 0.774959 -0.083661 -0.044906 14 6 0 -1.226866 -3.538050 0.938817 15 1 0 -1.777708 -4.455238 1.093404 16 1 0 -0.209635 -3.609639 1.281213 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.478267 0.000000 3 C 2.507066 1.484220 0.000000 4 C 2.824949 2.447344 1.469523 0.000000 5 C 2.415400 2.739497 2.437646 1.332324 0.000000 6 C 1.342800 2.388715 2.870054 2.448063 1.460306 7 H 1.071597 2.197124 3.373485 3.846252 3.407654 8 H 3.909688 3.417729 2.182933 1.085387 2.123583 9 H 3.353419 3.819220 3.445471 2.124483 1.087090 10 H 2.132153 3.358807 3.937468 3.381492 2.174827 11 C 3.671916 2.486796 1.330732 2.474175 3.653083 12 H 4.052560 2.777985 2.126543 3.469846 4.546904 13 H 4.577404 3.483492 2.129537 2.777736 4.078947 14 C 2.451573 1.335277 2.466983 3.540057 3.871045 15 H 2.726731 2.134360 3.470053 4.409152 4.489687 16 H 3.455044 2.131458 2.750424 3.928328 4.521363 6 7 8 9 10 6 C 0.000000 7 H 2.156972 0.000000 8 H 3.448837 4.923476 0.000000 9 H 2.154693 4.266674 2.501507 0.000000 10 H 1.074881 2.607425 4.292045 2.417506 0.000000 11 C 4.167114 4.376726 2.722158 4.575268 5.240412 12 H 4.817033 4.554769 3.798632 5.531279 5.882473 13 H 4.867595 5.338527 2.593157 4.838007 5.919782 14 C 3.441553 2.858834 4.394637 4.910350 4.258368 15 H 3.766285 2.830312 5.326165 5.473840 4.375056 16 H 4.349741 3.906070 4.588164 5.542242 5.212127 11 12 13 14 15 11 C 0.000000 12 H 1.079462 0.000000 13 H 1.076663 1.791936 0.000000 14 C 3.096915 3.046440 4.111911 0.000000 15 H 4.161941 4.038313 5.188694 1.080999 0.000000 16 H 2.981596 2.763864 3.893654 1.075694 1.791413 16 16 H 0.000000 Stoichiometry C8H8 Framework group C1[X(C8H8)] Deg. of freedom 42 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 -0.906655 1.156545 0.577823 2 6 0 0.441630 0.830916 0.066582 3 6 0 0.805600 -0.607834 0.087388 4 6 0 -0.323797 -1.464596 -0.299806 5 6 0 -1.569420 -0.991853 -0.304948 6 6 0 -1.897421 0.354583 0.155504 7 1 0 -1.007514 1.993061 1.239933 8 1 0 -0.083325 -2.480408 -0.597064 9 1 0 -2.429101 -1.613274 -0.542747 10 1 0 -2.913794 0.683338 0.036028 11 6 0 2.011462 -1.066224 0.413922 12 1 0 2.816278 -0.434268 0.757638 13 1 0 2.300660 -2.101364 0.350248 14 6 0 1.163380 1.733679 -0.602043 15 1 0 0.856535 2.760034 -0.746959 16 1 0 2.111580 1.521587 -1.063619 --------------------------------------------------------------------- Rotational constants (GHZ): 3.0980310 2.4005726 1.4936414 Standard basis: VSTO-6G (5D, 7F) There are 40 symmetry adapted cartesian basis functions of A symmetry. There are 40 symmetry adapted basis functions of A symmetry. 40 basis functions, 240 primitive gaussians, 40 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 187.7443083837 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= 40 RedAO= F EigKep= 0.00D+00 NBF= 40 NBsUse= 40 1.00D-04 EigRej= 0.00D+00 NBFU= 40 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Exercise 2\endo_extra_work\xylylene_minimisation_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.996897 -0.001376 0.007665 0.078328 Ang= -9.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898175. 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) = 0.101944859713 A.U. after 15 cycles NFock= 14 Conv=0.40D-08 -V/T= 1.0041 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 0.007559565 -0.001072936 0.000279861 2 6 0.003561362 -0.001958369 -0.003767559 3 6 -0.004911306 -0.002754940 -0.000008219 4 6 0.017029147 0.005375349 0.003226376 5 6 -0.020277332 0.005653022 0.003104516 6 6 -0.000673478 -0.001795925 0.006572848 7 1 -0.005135518 -0.008869495 0.003492705 8 1 0.000877151 0.002808902 -0.000799549 9 1 0.000396133 0.002377270 0.003944505 10 1 -0.009127704 0.004186770 -0.009869995 11 6 0.008617361 -0.000174653 -0.001280432 12 1 0.000073186 -0.001360182 0.000232830 13 1 -0.000369070 0.002420155 -0.001194856 14 6 0.000339233 -0.006090843 -0.002897328 15 1 -0.000126946 0.000057653 -0.001958480 16 1 0.002168217 0.001198221 0.000922776 ------------------------------------------------------------------- Cartesian Forces: Max 0.020277332 RMS 0.005472698 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021362425 RMS 0.004455215 Search for a local minimum. Step number 6 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -3.24D-02 DEPred=-3.28D-02 R= 9.90D-01 TightC=F SS= 1.41D+00 RLast= 1.56D+00 DXNew= 2.4000D+00 4.6814D+00 Trust test= 9.90D-01 RLast= 1.56D+00 DXMaxT set to 2.40D+00 ITU= 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00566 0.00886 0.00926 0.01370 0.01485 Eigenvalues --- 0.01595 0.01677 0.02142 0.02514 0.02575 Eigenvalues --- 0.02618 0.02674 0.03390 0.15075 0.15889 Eigenvalues --- 0.15937 0.16000 0.16000 0.16013 0.16034 Eigenvalues --- 0.16120 0.20241 0.21396 0.22211 0.24389 Eigenvalues --- 0.25022 0.27170 0.27295 0.30058 0.31180 Eigenvalues --- 0.31438 0.31477 0.31507 0.34423 0.37188 Eigenvalues --- 0.37230 0.37231 0.37293 0.50165 0.52876 Eigenvalues --- 0.54619 0.68098 RFO step: Lambda=-1.30488099D-02 EMin= 5.66383019D-03 Quartic linear search produced a step of 0.31658. Iteration 1 RMS(Cart)= 0.11386952 RMS(Int)= 0.01943996 Iteration 2 RMS(Cart)= 0.02482100 RMS(Int)= 0.00256736 Iteration 3 RMS(Cart)= 0.00049617 RMS(Int)= 0.00254056 Iteration 4 RMS(Cart)= 0.00000042 RMS(Int)= 0.00254056 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79352 0.00458 -0.00951 0.01863 0.00789 2.80141 R2 2.53753 0.01280 -0.01079 0.03290 0.02026 2.55779 R3 2.02503 0.00585 0.00072 0.02067 0.02138 2.04641 R4 2.80477 0.00531 -0.00904 0.01971 0.01190 2.81667 R5 2.52331 0.00331 0.00741 -0.00365 0.00376 2.52706 R6 2.77700 0.00965 -0.01023 0.02980 0.02134 2.79833 R7 2.51472 0.00862 0.00614 0.00870 0.01485 2.52957 R8 2.51773 0.02136 -0.00982 0.04684 0.03785 2.55558 R9 2.05108 0.00254 -0.00495 0.01084 0.00589 2.05697 R10 2.75958 0.00882 -0.02441 0.04687 0.02162 2.78120 R11 2.05430 0.00286 -0.00137 0.01115 0.00978 2.06408 R12 2.03123 0.00646 -0.00470 0.02630 0.02159 2.05282 R13 2.03989 0.00094 -0.00326 0.00304 -0.00021 2.03968 R14 2.03460 0.00181 -0.00173 0.00515 0.00342 2.03802 R15 2.04279 -0.00026 -0.00366 -0.00070 -0.00436 2.03844 R16 2.03277 0.00226 -0.00130 0.00642 0.00512 2.03789 A1 2.01821 0.00577 0.02193 0.04290 0.05670 2.07490 A2 2.06177 -0.00174 -0.02014 -0.00921 -0.02824 2.03353 A3 2.20321 -0.00403 0.00417 -0.03376 -0.02846 2.17475 A4 2.01789 -0.00192 -0.00217 0.00620 -0.00462 2.01327 A5 2.11442 0.00050 0.00424 0.00113 0.00399 2.11841 A6 2.12921 0.00150 0.01557 0.00227 0.01694 2.14615 A7 1.95303 0.00411 0.01730 0.02541 0.04058 1.99361 A8 2.16466 -0.00187 0.00060 -0.01364 -0.01739 2.14727 A9 2.16549 -0.00224 -0.00908 -0.01180 -0.02507 2.14041 A10 2.10910 -0.00038 -0.00712 0.00581 -0.00210 2.10700 A11 2.03480 0.00039 -0.01306 0.00743 -0.00705 2.02776 A12 2.13905 0.00004 0.02234 -0.01161 0.00935 2.14840 A13 2.13641 -0.00516 0.00489 -0.02187 -0.02340 2.11301 A14 2.13810 0.00010 -0.00282 0.00018 -0.00609 2.13201 A15 2.00249 0.00506 0.01609 0.02275 0.03543 2.03793 A16 2.07613 0.00010 0.01101 0.01638 0.01940 2.09553 A17 2.15312 -0.00040 -0.01147 -0.00282 -0.01375 2.13938 A18 2.04805 0.00063 -0.00048 -0.00086 -0.00110 2.04695 A19 2.15565 -0.00056 -0.00556 -0.00305 -0.00911 2.14655 A20 2.16526 -0.00054 -0.01360 0.00164 -0.01246 2.15281 A21 1.96213 0.00111 0.02013 0.00186 0.02149 1.98363 A22 2.15989 -0.00040 -0.00122 -0.00496 -0.00661 2.15329 A23 2.16280 -0.00104 -0.01772 0.00073 -0.01742 2.14538 A24 1.96047 0.00145 0.01999 0.00440 0.02396 1.98443 D1 -0.77527 0.00437 0.06578 0.13830 0.20381 -0.57147 D2 2.14845 0.00496 0.12842 0.18622 0.31380 2.46225 D3 2.36513 0.00332 0.12765 0.07922 0.20391 2.56904 D4 -0.99434 0.00391 0.19029 0.12714 0.31391 -0.68043 D5 0.40052 -0.00353 -0.08233 -0.11153 -0.19741 0.20311 D6 -2.62152 -0.00693 -0.01771 -0.24011 -0.26006 -2.88158 D7 -2.73976 -0.00238 -0.14694 -0.04696 -0.19754 -2.93730 D8 0.52138 -0.00578 -0.08232 -0.17555 -0.26019 0.26119 D9 0.69480 -0.00187 -0.03166 -0.04837 -0.08152 0.61329 D10 -2.44993 -0.00145 0.04312 -0.05917 -0.01382 -2.46374 D11 -2.22689 -0.00232 -0.09198 -0.09659 -0.19163 -2.41852 D12 0.91156 -0.00191 -0.01720 -0.10738 -0.12393 0.78763 D13 0.08418 0.00136 -0.00389 -0.00540 -0.01022 0.07396 D14 -3.04917 0.00041 0.02962 -0.03231 -0.00363 -3.05280 D15 2.99388 0.00156 0.05842 0.04609 0.10544 3.09932 D16 -0.13947 0.00061 0.09193 0.01917 0.11203 -0.02744 D17 -0.28490 -0.00215 0.02558 -0.06380 -0.03653 -0.32143 D18 2.83401 0.00067 -0.02246 0.01499 -0.00482 2.82919 D19 2.85983 -0.00256 -0.05091 -0.05300 -0.10395 2.75588 D20 -0.30444 0.00026 -0.09895 0.02580 -0.07224 -0.37668 D21 0.07425 -0.00074 -0.05657 -0.01022 -0.06574 0.00852 D22 -3.04838 -0.00180 -0.02022 -0.04238 -0.06156 -3.10994 D23 -3.07085 -0.00027 0.03099 -0.02225 0.00770 -3.06315 D24 0.08970 -0.00133 0.06734 -0.05441 0.01188 0.10158 D25 -0.07590 0.00212 -0.05725 0.08667 0.02923 -0.04667 D26 -3.09193 0.00185 -0.14611 0.07431 -0.07192 3.11933 D27 3.08975 -0.00087 -0.00894 0.00280 -0.00450 3.08525 D28 0.07372 -0.00114 -0.09780 -0.00956 -0.10566 -0.03193 D29 0.02126 0.00140 0.08918 0.00921 0.09579 0.11705 D30 3.05048 0.00453 0.02903 0.12985 0.15422 -3.07848 D31 3.04631 0.00138 0.16783 0.01946 0.18919 -3.04769 D32 -0.20766 0.00451 0.10768 0.14010 0.24762 0.03996 Item Value Threshold Converged? Maximum Force 0.021362 0.000450 NO RMS Force 0.004455 0.000300 NO Maximum Displacement 0.553200 0.001800 NO RMS Displacement 0.131915 0.001200 NO Predicted change in Energy=-1.085450D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.199626 -2.400520 0.188630 2 6 0 -1.746217 -2.463451 0.473734 3 6 0 -1.032992 -1.154967 0.445072 4 6 0 -1.834435 -0.014990 0.946021 5 6 0 -3.181304 -0.101867 1.031183 6 6 0 -3.895010 -1.305713 0.575750 7 1 0 -3.628886 -3.252010 -0.324599 8 1 0 -1.277613 0.877708 1.225085 9 1 0 -3.793446 0.716728 1.416189 10 1 0 -4.980383 -1.286367 0.616442 11 6 0 0.197167 -1.005460 -0.061069 12 1 0 0.758395 -1.820525 -0.491986 13 1 0 0.729138 -0.067321 -0.058908 14 6 0 -1.160213 -3.603392 0.855058 15 1 0 -1.679880 -4.546792 0.914411 16 1 0 -0.123194 -3.660746 1.145333 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.482445 0.000000 3 C 2.512264 1.490517 0.000000 4 C 2.850990 2.495154 1.480813 0.000000 5 C 2.448272 2.819095 2.463289 1.352352 0.000000 6 C 1.353522 2.442964 2.868963 2.459479 1.471748 7 H 1.082914 2.191712 3.424712 3.913161 3.458594 8 H 3.938928 3.456510 2.190897 1.088502 2.149699 9 H 3.402464 3.897807 3.473675 2.143407 1.092266 10 H 2.143701 3.444665 3.953294 3.409107 2.193567 11 C 3.680591 2.487668 1.338590 2.474402 3.663818 12 H 4.057778 2.760262 2.128405 3.471395 4.560159 13 H 4.576055 3.486048 2.131213 2.754002 4.059686 14 C 2.459722 1.337264 2.485771 3.652324 4.046789 15 H 2.728162 2.130471 3.484713 4.534547 4.693108 16 H 3.459463 2.125739 2.756271 4.032320 4.693686 6 7 8 9 10 6 C 0.000000 7 H 2.160907 0.000000 8 H 3.469832 4.998457 0.000000 9 H 2.192470 4.336854 2.528211 0.000000 10 H 1.086308 2.564343 4.331763 2.461870 0.000000 11 C 4.152301 4.444673 2.715786 4.590558 5.229240 12 H 4.802006 4.617943 3.791322 5.549598 5.869199 13 H 4.828991 5.404184 2.562961 4.821246 5.877142 14 C 3.582800 2.758515 4.497884 5.090405 4.474286 15 H 3.940315 2.647684 5.448260 5.694171 4.648922 16 H 4.482991 3.823302 4.683654 5.718951 5.432282 11 12 13 14 15 11 C 0.000000 12 H 1.079350 0.000000 13 H 1.078472 1.806139 0.000000 14 C 3.070996 2.945198 4.112028 0.000000 15 H 4.125033 3.918631 5.178453 1.078694 0.000000 16 H 2.934038 2.616185 3.884504 1.078405 1.806011 16 16 H 0.000000 Stoichiometry C8H8 Framework group C1[X(C8H8)] Deg. of freedom 42 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 -0.734402 1.318242 0.438356 2 6 0 0.574745 0.774628 0.004465 3 6 0 0.692630 -0.710778 0.040699 4 6 0 -0.555605 -1.428015 -0.306125 5 6 0 -1.750742 -0.796855 -0.259826 6 6 0 -1.854830 0.600245 0.191084 7 1 0 -0.717160 2.278111 0.939409 8 1 0 -0.446550 -2.474511 -0.585034 9 1 0 -2.683242 -1.297200 -0.530276 10 1 0 -2.850968 1.027799 0.261589 11 6 0 1.805914 -1.345109 0.428055 12 1 0 2.696227 -0.826418 0.749458 13 1 0 1.906448 -2.418885 0.429398 14 6 0 1.524309 1.567759 -0.503027 15 1 0 1.429850 2.640402 -0.567018 16 1 0 2.453275 1.190004 -0.899614 --------------------------------------------------------------------- Rotational constants (GHZ): 3.0750457 2.3655053 1.4391232 Standard basis: VSTO-6G (5D, 7F) There are 40 symmetry adapted cartesian basis functions of A symmetry. There are 40 symmetry adapted basis functions of A symmetry. 40 basis functions, 240 primitive gaussians, 40 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 186.7445368185 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= 40 RedAO= F EigKep= 0.00D+00 NBF= 40 NBsUse= 40 1.00D-04 EigRej= 0.00D+00 NBFU= 40 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Exercise 2\endo_extra_work\xylylene_minimisation_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997070 0.003233 0.005759 0.076208 Ang= 8.77 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898175. 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) = 0.916590782809E-01 A.U. after 14 cycles NFock= 13 Conv=0.69D-08 -V/T= 1.0037 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 0.002311234 0.009865189 0.003184098 2 6 -0.002646237 0.003501459 -0.002526674 3 6 -0.006420551 0.001440325 -0.002041937 4 6 -0.004285169 -0.004366961 0.000567462 5 6 0.002937337 -0.002541653 0.000202729 6 6 0.007975403 -0.004032617 0.003001547 7 1 -0.003052462 -0.001981662 0.004090931 8 1 -0.001602516 -0.000082587 0.000095718 9 1 0.001640041 -0.001406079 -0.001441414 10 1 -0.000059308 0.001878470 -0.005537364 11 6 0.000269381 -0.000919177 0.003686677 12 1 0.000672625 -0.000176417 -0.000020842 13 1 -0.000009485 0.000555135 -0.001396110 14 6 0.001051886 -0.000403474 -0.001786148 15 1 0.000208146 -0.000609200 -0.000189309 16 1 0.001009675 -0.000720751 0.000110636 ------------------------------------------------------------------- Cartesian Forces: Max 0.009865189 RMS 0.002975223 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009000887 RMS 0.002193380 Search for a local minimum. Step number 7 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 7 DE= -1.03D-02 DEPred=-1.09D-02 R= 9.48D-01 TightC=F SS= 1.41D+00 RLast= 8.75D-01 DXNew= 4.0363D+00 2.6245D+00 Trust test= 9.48D-01 RLast= 8.75D-01 DXMaxT set to 2.62D+00 ITU= 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00526 0.00884 0.00932 0.01330 0.01399 Eigenvalues --- 0.01522 0.01678 0.01882 0.02498 0.02553 Eigenvalues --- 0.02619 0.02664 0.03209 0.15129 0.15961 Eigenvalues --- 0.15997 0.16000 0.16003 0.16023 0.16068 Eigenvalues --- 0.16169 0.20956 0.21889 0.22096 0.24883 Eigenvalues --- 0.24983 0.27200 0.27558 0.30240 0.31173 Eigenvalues --- 0.31400 0.31441 0.31529 0.35623 0.37195 Eigenvalues --- 0.37227 0.37235 0.37254 0.50205 0.52908 Eigenvalues --- 0.62281 0.69244 RFO step: Lambda=-4.50409339D-03 EMin= 5.25950706D-03 Quartic linear search produced a step of 0.46771. Iteration 1 RMS(Cart)= 0.11103916 RMS(Int)= 0.01249319 Iteration 2 RMS(Cart)= 0.01619322 RMS(Int)= 0.00160797 Iteration 3 RMS(Cart)= 0.00020176 RMS(Int)= 0.00160000 Iteration 4 RMS(Cart)= 0.00000009 RMS(Int)= 0.00160000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80141 -0.00396 0.00369 -0.01511 -0.01268 2.78874 R2 2.55779 -0.00900 0.00948 -0.02769 -0.01938 2.53841 R3 2.04641 0.00083 0.01000 -0.00162 0.00839 2.05480 R4 2.81667 -0.00360 0.00557 -0.01386 -0.00801 2.80866 R5 2.52706 0.00194 0.00176 0.00340 0.00516 2.53222 R6 2.79833 -0.00372 0.00998 -0.01972 -0.00870 2.78964 R7 2.52957 -0.00006 0.00694 -0.00387 0.00308 2.53264 R8 2.55558 -0.00842 0.01770 -0.03354 -0.01479 2.54079 R9 2.05697 -0.00086 0.00275 -0.00520 -0.00244 2.05453 R10 2.78120 -0.00634 0.01011 -0.03995 -0.02981 2.75139 R11 2.06408 -0.00248 0.00458 -0.01275 -0.00817 2.05591 R12 2.05282 -0.00011 0.01010 -0.00574 0.00436 2.05718 R13 2.03968 0.00049 -0.00010 0.00145 0.00135 2.04103 R14 2.03802 0.00048 0.00160 0.00060 0.00220 2.04021 R15 2.03844 0.00042 -0.00204 0.00209 0.00006 2.03849 R16 2.03789 0.00104 0.00240 0.00225 0.00465 2.04254 A1 2.07490 0.00157 0.02652 0.01317 0.03406 2.10897 A2 2.03353 0.00122 -0.01321 0.00904 -0.00144 2.03209 A3 2.17475 -0.00278 -0.01331 -0.02219 -0.03283 2.14191 A4 2.01327 -0.00228 -0.00216 0.00192 -0.00750 2.00577 A5 2.11841 0.00212 0.00187 0.00734 0.00977 2.12818 A6 2.14615 0.00014 0.00792 -0.00559 0.00291 2.14906 A7 1.99361 -0.00003 0.01898 0.00714 0.02432 2.01793 A8 2.14727 -0.00003 -0.00813 -0.00392 -0.01173 2.13554 A9 2.14041 0.00009 -0.01173 -0.00054 -0.01188 2.12853 A10 2.10700 0.00041 -0.00098 0.00453 0.00283 2.10983 A11 2.02776 0.00118 -0.00330 0.01084 0.00766 2.03541 A12 2.14840 -0.00160 0.00437 -0.01544 -0.01093 2.13747 A13 2.11301 -0.00022 -0.01095 0.00166 -0.01153 2.10148 A14 2.13201 -0.00030 -0.00285 0.00004 -0.00276 2.12925 A15 2.03793 0.00050 0.01657 -0.00211 0.01452 2.05245 A16 2.09553 0.00107 0.00907 0.00877 0.01264 2.10818 A17 2.13938 -0.00058 -0.00643 -0.00313 -0.00827 2.13111 A18 2.04695 -0.00041 -0.00052 -0.00389 -0.00308 2.04387 A19 2.14655 0.00029 -0.00426 0.00456 0.00027 2.14682 A20 2.15281 0.00025 -0.00583 0.00460 -0.00125 2.15156 A21 1.98363 -0.00053 0.01005 -0.00890 0.00114 1.98476 A22 2.15329 0.00011 -0.00309 0.00246 -0.00064 2.15265 A23 2.14538 0.00059 -0.00815 0.00831 0.00016 2.14554 A24 1.98443 -0.00069 0.01121 -0.01079 0.00041 1.98484 D1 -0.57147 0.00212 0.09532 0.08435 0.17917 -0.39230 D2 2.46225 0.00191 0.14677 0.12079 0.26732 2.72957 D3 2.56904 0.00211 0.09537 0.10761 0.20163 2.77067 D4 -0.68043 0.00190 0.14682 0.14405 0.28978 -0.39064 D5 0.20311 -0.00152 -0.09233 -0.05589 -0.15115 0.05196 D6 -2.88158 -0.00329 -0.12163 -0.09335 -0.21725 -3.09883 D7 -2.93730 -0.00152 -0.09239 -0.08119 -0.17509 -3.11239 D8 0.26119 -0.00329 -0.12169 -0.11866 -0.24119 0.02000 D9 0.61329 -0.00112 -0.03813 -0.05659 -0.09496 0.51833 D10 -2.46374 -0.00181 -0.00646 -0.10224 -0.10814 -2.57188 D11 -2.41852 -0.00104 -0.08963 -0.09457 -0.18475 -2.60328 D12 0.78763 -0.00172 -0.05796 -0.14023 -0.19793 0.58970 D13 0.07396 0.00048 -0.00478 -0.02800 -0.03325 0.04071 D14 -3.05280 -0.00007 -0.00170 -0.02570 -0.02787 -3.08067 D15 3.09932 0.00012 0.04932 0.01182 0.06162 -3.12225 D16 -0.02744 -0.00043 0.05240 0.01412 0.06700 0.03956 D17 -0.32143 -0.00129 -0.01709 0.00075 -0.01484 -0.33627 D18 2.82919 -0.00010 -0.00225 0.00998 0.00842 2.83761 D19 2.75588 -0.00061 -0.04862 0.04606 -0.00172 2.75417 D20 -0.37668 0.00057 -0.03379 0.05530 0.02154 -0.35513 D21 0.00852 0.00013 -0.03075 0.01256 -0.01821 -0.00969 D22 -3.10994 -0.00080 -0.02879 -0.00209 -0.03090 -3.14084 D23 -3.06315 -0.00061 0.00360 -0.03715 -0.03352 -3.09668 D24 0.10158 -0.00154 0.00556 -0.05180 -0.04622 0.05536 D25 -0.04667 0.00106 0.01367 0.02502 0.03845 -0.00822 D26 3.11933 0.00185 -0.03364 0.04522 0.01054 3.12987 D27 3.08525 -0.00019 -0.00211 0.01527 0.01391 3.09915 D28 -0.03193 0.00060 -0.04942 0.03548 -0.01401 -0.04594 D29 0.11705 0.00058 0.04480 0.00347 0.04583 0.16288 D30 -3.07848 0.00225 0.07213 0.03899 0.10853 -2.96996 D31 -3.04769 -0.00017 0.08849 -0.01566 0.07233 -2.97536 D32 0.03996 0.00150 0.11582 0.01986 0.13503 0.17499 Item Value Threshold Converged? Maximum Force 0.009001 0.000450 NO RMS Force 0.002193 0.000300 NO Maximum Displacement 0.601020 0.001800 NO RMS Displacement 0.122699 0.001200 NO Predicted change in Energy=-3.607823D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.212589 -2.407452 0.325859 2 6 0 -1.751358 -2.471166 0.522186 3 6 0 -1.056729 -1.157694 0.486122 4 6 0 -1.854491 -0.001098 0.938960 5 6 0 -3.196808 -0.063696 0.983927 6 6 0 -3.892092 -1.275862 0.575153 7 1 0 -3.696627 -3.322625 -0.006553 8 1 0 -1.303143 0.899060 1.199256 9 1 0 -3.801874 0.773794 1.324695 10 1 0 -4.974489 -1.216995 0.474998 11 6 0 0.190800 -1.018692 0.016513 12 1 0 0.774661 -1.847188 -0.356642 13 1 0 0.709501 -0.072381 -0.015968 14 6 0 -1.115224 -3.630376 0.739329 15 1 0 -1.613305 -4.587177 0.749054 16 1 0 -0.054731 -3.690139 0.939454 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.475737 0.000000 3 C 2.497060 1.486277 0.000000 4 C 2.830346 2.507104 1.476211 0.000000 5 C 2.434439 2.845776 2.454502 1.344528 0.000000 6 C 1.343268 2.452407 2.839220 2.430883 1.455975 7 H 1.087352 2.188291 3.449452 3.914077 3.442599 8 H 3.916864 3.466662 2.190780 1.087209 2.135237 9 H 3.386038 3.921530 3.459721 2.131090 1.087941 10 H 2.131601 3.458865 3.918225 3.380540 2.179279 11 C 3.688821 2.477370 1.340218 2.463661 3.650178 12 H 4.083854 2.746354 2.130644 3.463968 4.555276 13 H 4.577356 3.478449 2.132971 2.736974 4.032259 14 C 2.462811 1.339995 2.486302 3.709182 4.136911 15 H 2.736422 2.132611 3.484289 4.596342 4.798388 16 H 3.463214 2.130388 2.760940 4.104651 4.798512 6 7 8 9 10 6 C 0.000000 7 H 2.136780 0.000000 8 H 3.438379 5.000537 0.000000 9 H 2.184271 4.308590 2.505012 0.000000 10 H 1.088614 2.509682 4.298956 2.461758 0.000000 11 C 4.128949 4.518930 2.703427 4.567909 5.189388 12 H 4.793040 4.721429 3.778884 5.535441 5.843072 13 H 4.792958 5.475230 2.543856 4.781829 5.818843 14 C 3.644405 2.704568 4.556604 5.192057 4.559409 15 H 4.023422 2.551522 5.513410 5.819038 4.767683 16 H 4.548273 3.780662 4.763064 5.840906 5.525955 11 12 13 14 15 11 C 0.000000 12 H 1.080066 0.000000 13 H 1.079635 1.808382 0.000000 14 C 3.008165 2.820031 4.069328 0.000000 15 H 4.065156 3.799011 5.134596 1.078724 0.000000 16 H 2.837029 2.400879 3.819038 1.080865 1.808337 16 16 H 0.000000 Stoichiometry C8H8 Framework group C1[X(C8H8)] Deg. of freedom 42 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 -0.647970 1.386079 0.303709 2 6 0 0.633368 0.735775 -0.032558 3 6 0 0.614905 -0.749431 0.020771 4 6 0 -0.683787 -1.382888 -0.281435 5 6 0 -1.828339 -0.681629 -0.204034 6 6 0 -1.808768 0.719576 0.191066 7 1 0 -0.594888 2.424506 0.621805 8 1 0 -0.662933 -2.439876 -0.535142 9 1 0 -2.794047 -1.127237 -0.433074 10 1 0 -2.768586 1.190607 0.395905 11 6 0 1.688186 -1.467710 0.378999 12 1 0 2.634769 -1.019440 0.642776 13 1 0 1.691510 -2.546476 0.422164 14 6 0 1.717060 1.442716 -0.381027 15 1 0 1.739275 2.520964 -0.404178 16 1 0 2.646967 0.982026 -0.683197 --------------------------------------------------------------------- Rotational constants (GHZ): 3.1550084 2.3611891 1.4166175 Standard basis: VSTO-6G (5D, 7F) There are 40 symmetry adapted cartesian basis functions of A symmetry. There are 40 symmetry adapted basis functions of A symmetry. 40 basis functions, 240 primitive gaussians, 40 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 186.9838247956 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= 40 RedAO= F EigKep= 0.00D+00 NBF= 40 NBsUse= 40 1.00D-04 EigRej= 0.00D+00 NBFU= 40 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Exercise 2\endo_extra_work\xylylene_minimisation_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999205 0.001830 0.003015 0.039701 Ang= 4.57 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898175. 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) = 0.882516319814E-01 A.U. after 14 cycles NFock= 13 Conv=0.44D-08 -V/T= 1.0036 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 0.002827563 -0.004724136 0.000308824 2 6 -0.001442829 0.000302812 -0.002602837 3 6 0.000039584 0.001132280 0.000242878 4 6 0.004219469 -0.000516102 -0.001382777 5 6 -0.000229956 0.003539716 0.002537317 6 6 -0.005698429 -0.000163017 -0.000696846 7 1 -0.000847636 -0.000505698 0.000623341 8 1 0.000292664 0.000345356 0.000812863 9 1 -0.000612975 0.000517738 -0.000774248 10 1 -0.000433767 -0.000088760 -0.000251093 11 6 0.000778496 0.000220141 0.002306160 12 1 0.000522931 0.000507662 -0.000450877 13 1 0.000140635 -0.000256626 -0.000728247 14 6 0.000493754 0.000880320 0.000278285 15 1 0.000241269 -0.000369360 0.000320390 16 1 -0.000290772 -0.000822325 -0.000543133 ------------------------------------------------------------------- Cartesian Forces: Max 0.005698429 RMS 0.001621401 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005201044 RMS 0.001152765 Search for a local minimum. Step number 8 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 8 DE= -3.41D-03 DEPred=-3.61D-03 R= 9.44D-01 TightC=F SS= 1.41D+00 RLast= 7.36D-01 DXNew= 4.4139D+00 2.2085D+00 Trust test= 9.44D-01 RLast= 7.36D-01 DXMaxT set to 2.62D+00 ITU= 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00472 0.00878 0.00958 0.01312 0.01383 Eigenvalues --- 0.01504 0.01629 0.01768 0.02503 0.02520 Eigenvalues --- 0.02618 0.02655 0.03079 0.15183 0.15947 Eigenvalues --- 0.15998 0.16001 0.16006 0.16026 0.16046 Eigenvalues --- 0.16142 0.21512 0.22048 0.22437 0.24973 Eigenvalues --- 0.25179 0.27401 0.28042 0.30377 0.31167 Eigenvalues --- 0.31398 0.31441 0.31532 0.35945 0.37199 Eigenvalues --- 0.37230 0.37239 0.37272 0.50291 0.52921 Eigenvalues --- 0.64759 0.71334 RFO step: Lambda=-9.60992384D-04 EMin= 4.72384315D-03 Quartic linear search produced a step of 0.09823. Iteration 1 RMS(Cart)= 0.07284091 RMS(Int)= 0.00158463 Iteration 2 RMS(Cart)= 0.00235158 RMS(Int)= 0.00043967 Iteration 3 RMS(Cart)= 0.00000187 RMS(Int)= 0.00043966 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00043966 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78874 0.00070 -0.00125 0.00212 0.00050 2.78923 R2 2.53841 0.00467 -0.00190 0.00805 0.00610 2.54451 R3 2.05480 0.00061 0.00082 0.00237 0.00320 2.05800 R4 2.80866 0.00218 -0.00079 0.00933 0.00823 2.81689 R5 2.53222 0.00049 0.00051 0.00267 0.00318 2.53540 R6 2.78964 -0.00032 -0.00085 -0.00568 -0.00647 2.78316 R7 2.53264 0.00100 0.00030 0.00301 0.00332 2.53596 R8 2.54079 0.00408 -0.00145 0.00669 0.00561 2.54640 R9 2.05453 0.00063 -0.00024 0.00197 0.00173 2.05626 R10 2.75139 0.00520 -0.00293 0.01406 0.01146 2.76285 R11 2.05591 0.00050 -0.00080 0.00071 -0.00009 2.05582 R12 2.05718 0.00045 0.00043 0.00150 0.00193 2.05911 R13 2.04103 0.00005 0.00013 0.00070 0.00083 2.04186 R14 2.04021 -0.00014 0.00022 0.00012 0.00034 2.04055 R15 2.03849 0.00022 0.00001 0.00126 0.00126 2.03976 R16 2.04254 -0.00034 0.00046 -0.00036 0.00009 2.04263 A1 2.10897 -0.00036 0.00335 0.00681 0.00862 2.11759 A2 2.03209 0.00072 -0.00014 0.00173 0.00232 2.03441 A3 2.14191 -0.00035 -0.00323 -0.00869 -0.01119 2.13073 A4 2.00577 0.00183 -0.00074 0.01803 0.01527 2.02103 A5 2.12818 -0.00097 0.00096 -0.00945 -0.00777 2.12042 A6 2.14906 -0.00087 0.00029 -0.00912 -0.00810 2.14096 A7 2.01793 0.00011 0.00239 0.00950 0.01047 2.02840 A8 2.13554 0.00099 -0.00115 0.00080 0.00022 2.13576 A9 2.12853 -0.00109 -0.00117 -0.00924 -0.00984 2.11869 A10 2.10983 0.00031 0.00028 0.00733 0.00695 2.11678 A11 2.03541 -0.00009 0.00075 -0.00208 -0.00105 2.03436 A12 2.13747 -0.00021 -0.00107 -0.00478 -0.00558 2.13189 A13 2.10148 -0.00004 -0.00113 0.00263 0.00113 2.10262 A14 2.12925 0.00038 -0.00027 0.00189 0.00178 2.13103 A15 2.05245 -0.00034 0.00143 -0.00452 -0.00293 2.04951 A16 2.10818 -0.00137 0.00124 -0.00174 -0.00142 2.10676 A17 2.13111 0.00051 -0.00081 0.00079 0.00028 2.13139 A18 2.04387 0.00086 -0.00030 0.00114 0.00114 2.04501 A19 2.14682 0.00074 0.00003 0.00542 0.00530 2.15212 A20 2.15156 0.00016 -0.00012 0.00197 0.00169 2.15325 A21 1.98476 -0.00089 0.00011 -0.00713 -0.00717 1.97759 A22 2.15265 0.00005 -0.00006 0.00054 0.00046 2.15310 A23 2.14554 0.00079 0.00002 0.00657 0.00656 2.15210 A24 1.98484 -0.00084 0.00004 -0.00690 -0.00688 1.97796 D1 -0.39230 0.00105 0.01760 0.08625 0.10395 -0.28835 D2 2.72957 0.00051 0.02626 0.05617 0.08237 2.81194 D3 2.77067 0.00076 0.01981 0.09444 0.11433 2.88501 D4 -0.39064 0.00022 0.02846 0.06437 0.09275 -0.29790 D5 0.05196 -0.00058 -0.01485 -0.02624 -0.04125 0.01071 D6 -3.09883 -0.00061 -0.02134 -0.00130 -0.02280 -3.12164 D7 -3.11239 -0.00025 -0.01720 -0.03481 -0.05202 3.11877 D8 0.02000 -0.00029 -0.02369 -0.00987 -0.03358 -0.01357 D9 0.51833 -0.00060 -0.00933 -0.09112 -0.10060 0.41773 D10 -2.57188 -0.00081 -0.01062 -0.11387 -0.12471 -2.69660 D11 -2.60328 -0.00005 -0.01815 -0.06064 -0.07874 -2.68202 D12 0.58970 -0.00026 -0.01944 -0.08339 -0.10286 0.48684 D13 0.04071 0.00008 -0.00327 0.00741 0.00408 0.04479 D14 -3.08067 -0.00020 -0.00274 -0.00643 -0.00923 -3.08990 D15 -3.12225 -0.00047 0.00605 -0.02486 -0.01874 -3.14099 D16 0.03956 -0.00075 0.00658 -0.03870 -0.03205 0.00751 D17 -0.33627 0.00041 -0.00146 0.04188 0.04056 -0.29571 D18 2.83761 0.00005 0.00083 0.02617 0.02706 2.86468 D19 2.75417 0.00069 -0.00017 0.06485 0.06474 2.81891 D20 -0.35513 0.00033 0.00212 0.04914 0.05124 -0.30389 D21 -0.00969 0.00040 -0.00179 0.02422 0.02229 0.01259 D22 -3.14084 -0.00036 -0.00304 -0.00920 -0.01238 3.12996 D23 -3.09668 0.00013 -0.00329 -0.00052 -0.00367 -3.10035 D24 0.05536 -0.00062 -0.00454 -0.03395 -0.03834 0.01702 D25 -0.00822 0.00043 0.00378 0.02131 0.02508 0.01686 D26 3.12987 0.00035 0.00104 0.01995 0.02090 -3.13241 D27 3.09915 0.00082 0.00137 0.03802 0.03945 3.13860 D28 -0.04594 0.00073 -0.00138 0.03667 0.03527 -0.01067 D29 0.16288 -0.00039 0.00450 -0.03096 -0.02662 0.13626 D30 -2.96996 -0.00035 0.01066 -0.05470 -0.04417 -3.01413 D31 -2.97536 -0.00030 0.00710 -0.02967 -0.02264 -2.99800 D32 0.17499 -0.00027 0.01326 -0.05341 -0.04019 0.13479 Item Value Threshold Converged? Maximum Force 0.005201 0.000450 NO RMS Force 0.001153 0.000300 NO Maximum Displacement 0.283046 0.001800 NO RMS Displacement 0.072782 0.001200 NO Predicted change in Energy=-5.696369D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.228751 -2.419628 0.381442 2 6 0 -1.758536 -2.471286 0.501329 3 6 0 -1.059816 -1.154638 0.486477 4 6 0 -1.859768 0.011196 0.898797 5 6 0 -3.205526 -0.043048 0.940528 6 6 0 -3.908867 -1.277247 0.594662 7 1 0 -3.731148 -3.356041 0.143229 8 1 0 -1.308756 0.915825 1.147888 9 1 0 -3.809714 0.812400 1.234932 10 1 0 -4.995352 -1.228703 0.527568 11 6 0 0.215704 -1.022580 0.090879 12 1 0 0.819074 -1.850428 -0.252789 13 1 0 0.734203 -0.075786 0.063785 14 6 0 -1.108961 -3.634072 0.662810 15 1 0 -1.603333 -4.593520 0.674816 16 1 0 -0.038949 -3.702131 0.799991 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.476000 0.000000 3 C 2.513068 1.490634 0.000000 4 C 2.837371 2.516137 1.472786 0.000000 5 C 2.441567 2.860597 2.458835 1.347498 0.000000 6 C 1.346497 2.461374 2.853739 2.439548 1.462040 7 H 1.089044 2.191398 3.478506 3.925714 3.447882 8 H 3.924165 3.477480 2.187752 1.088124 2.135456 9 H 3.392929 3.940571 3.462855 2.134762 1.087892 10 H 2.135541 3.467230 3.936448 3.392204 2.186273 11 C 3.728330 2.482910 1.341972 2.455404 3.658716 12 H 4.136560 2.756489 2.135619 3.459478 4.570343 13 H 4.615139 3.484769 2.135672 2.726443 4.036237 14 C 2.459177 1.341676 2.486182 3.729260 4.167513 15 H 2.730176 2.134962 3.486659 4.617287 4.831607 16 H 3.463356 2.135687 2.762278 4.136900 4.841059 6 7 8 9 10 6 C 0.000000 7 H 2.134657 0.000000 8 H 3.446187 5.012600 0.000000 9 H 2.187785 4.309744 2.504608 0.000000 10 H 1.089637 2.504296 4.309848 2.464184 0.000000 11 C 4.163021 4.585349 2.683033 4.569464 5.233383 12 H 4.837369 4.809181 3.760548 5.543433 5.899412 13 H 4.825292 5.541276 2.516397 4.775735 5.862774 14 C 3.660429 2.687588 4.580042 5.233785 4.572540 15 H 4.039750 2.518240 5.537460 5.865648 4.780112 16 H 4.571487 3.766092 4.801975 5.898206 5.545989 11 12 13 14 15 11 C 0.000000 12 H 1.080507 0.000000 13 H 1.079812 1.804654 0.000000 14 C 2.983578 2.781552 4.051850 0.000000 15 H 4.049876 3.775323 5.123217 1.079392 0.000000 16 H 2.783466 2.296379 3.780231 1.080915 1.804866 16 16 H 0.000000 Stoichiometry C8H8 Framework group C1[X(C8H8)] Deg. of freedom 42 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 -0.671487 1.399942 0.238416 2 6 0 0.626121 0.744370 -0.016564 3 6 0 0.618837 -0.745736 0.022446 4 6 0 -0.676125 -1.397137 -0.238036 5 6 0 -1.832820 -0.710109 -0.161882 6 6 0 -1.828490 0.715270 0.163440 7 1 0 -0.643542 2.466175 0.458380 8 1 0 -0.647758 -2.458701 -0.475293 9 1 0 -2.797177 -1.179773 -0.343374 10 1 0 -2.794685 1.190282 0.331189 11 6 0 1.716583 -1.462317 0.309421 12 1 0 2.672675 -1.015776 0.541769 13 1 0 1.727210 -2.541223 0.352338 14 6 0 1.724529 1.455702 -0.312540 15 1 0 1.742647 2.534499 -0.343474 16 1 0 2.677743 1.004602 -0.549746 --------------------------------------------------------------------- Rotational constants (GHZ): 3.1689809 2.3553105 1.3946637 Standard basis: VSTO-6G (5D, 7F) There are 40 symmetry adapted cartesian basis functions of A symmetry. There are 40 symmetry adapted basis functions of A symmetry. 40 basis functions, 240 primitive gaussians, 40 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 186.7507723946 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= 40 RedAO= F EigKep= 0.00D+00 NBF= 40 NBsUse= 40 1.00D-04 EigRej= 0.00D+00 NBFU= 40 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Exercise 2\endo_extra_work\xylylene_minimisation_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 0.000967 0.000378 -0.003929 Ang= 0.47 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898175. 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) = 0.876599255349E-01 A.U. after 13 cycles NFock= 12 Conv=0.57D-08 -V/T= 1.0035 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 0.001479945 -0.000757919 0.000751113 2 6 -0.000673599 0.001913671 0.000477580 3 6 0.000882561 -0.002542794 0.000100334 4 6 -0.001264478 -0.000010479 -0.000428755 5 6 0.000835091 -0.000869949 -0.000072101 6 6 -0.000655235 0.000862250 0.000568134 7 1 0.000084606 0.000202922 -0.000356650 8 1 0.000030946 0.000442894 0.000001133 9 1 -0.000257823 0.000066950 -0.000404860 10 1 0.000607317 -0.000060009 0.000005341 11 6 -0.000800539 0.000160531 -0.000449179 12 1 0.000178238 0.000438683 0.000275839 13 1 0.000147561 -0.000355709 0.000376665 14 6 -0.000219548 0.000835224 -0.000839908 15 1 0.000155671 -0.000015170 0.000145046 16 1 -0.000530716 -0.000311097 -0.000149732 ------------------------------------------------------------------- Cartesian Forces: Max 0.002542794 RMS 0.000707134 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001615764 RMS 0.000439132 Search for a local minimum. Step number 9 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 8 9 DE= -5.92D-04 DEPred=-5.70D-04 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 3.33D-01 DXNew= 4.4139D+00 9.9781D-01 Trust test= 1.04D+00 RLast= 3.33D-01 DXMaxT set to 2.62D+00 ITU= 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00314 0.00878 0.00989 0.01296 0.01431 Eigenvalues --- 0.01516 0.01582 0.01844 0.02440 0.02541 Eigenvalues --- 0.02649 0.02699 0.03188 0.14970 0.15892 Eigenvalues --- 0.15978 0.16001 0.16011 0.16025 0.16050 Eigenvalues --- 0.16148 0.21772 0.22034 0.22532 0.24868 Eigenvalues --- 0.25031 0.27529 0.29159 0.30644 0.31182 Eigenvalues --- 0.31429 0.31528 0.31637 0.36510 0.37218 Eigenvalues --- 0.37232 0.37243 0.37350 0.50336 0.52959 Eigenvalues --- 0.64662 0.74259 RFO step: Lambda=-3.43007969D-04 EMin= 3.14156058D-03 Quartic linear search produced a step of 0.24432. Iteration 1 RMS(Cart)= 0.07223177 RMS(Int)= 0.00128614 Iteration 2 RMS(Cart)= 0.00213974 RMS(Int)= 0.00036984 Iteration 3 RMS(Cart)= 0.00000118 RMS(Int)= 0.00036984 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00036984 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78923 -0.00142 0.00012 -0.00597 -0.00606 2.78318 R2 2.54451 0.00001 0.00149 -0.00017 0.00145 2.54596 R3 2.05800 -0.00014 0.00078 -0.00055 0.00023 2.05822 R4 2.81689 -0.00162 0.00201 -0.00535 -0.00369 2.81320 R5 2.53540 -0.00083 0.00078 -0.00303 -0.00225 2.53315 R6 2.78316 0.00061 -0.00158 0.00258 0.00089 2.78406 R7 2.53596 -0.00049 0.00081 -0.00221 -0.00140 2.53456 R8 2.54640 -0.00072 0.00137 -0.00202 -0.00042 2.54598 R9 2.05626 0.00038 0.00042 0.00159 0.00201 2.05827 R10 2.76285 -0.00097 0.00280 -0.00412 -0.00098 2.76188 R11 2.05582 0.00009 -0.00002 0.00042 0.00040 2.05622 R12 2.05911 -0.00061 0.00047 -0.00235 -0.00188 2.05724 R13 2.04186 -0.00032 0.00020 -0.00125 -0.00105 2.04082 R14 2.04055 -0.00025 0.00008 -0.00108 -0.00100 2.03955 R15 2.03976 -0.00006 0.00031 -0.00031 0.00000 2.03976 R16 2.04263 -0.00052 0.00002 -0.00204 -0.00201 2.04062 A1 2.11759 0.00008 0.00211 0.00437 0.00544 2.12303 A2 2.03441 -0.00003 0.00057 -0.00141 -0.00040 2.03401 A3 2.13073 -0.00004 -0.00273 -0.00242 -0.00470 2.12603 A4 2.02103 0.00069 0.00373 0.01126 0.01346 2.03449 A5 2.12042 -0.00091 -0.00190 -0.00780 -0.00902 2.11139 A6 2.14096 0.00023 -0.00198 -0.00263 -0.00394 2.13702 A7 2.02840 -0.00051 0.00256 0.00387 0.00498 2.03338 A8 2.13576 0.00084 0.00005 0.00105 0.00179 2.13756 A9 2.11869 -0.00034 -0.00240 -0.00516 -0.00688 2.11181 A10 2.11678 0.00005 0.00170 0.00476 0.00565 2.12243 A11 2.03436 0.00016 -0.00026 -0.00073 -0.00059 2.03377 A12 2.13189 -0.00021 -0.00136 -0.00413 -0.00510 2.12679 A13 2.10262 0.00015 0.00028 0.00273 0.00263 2.10525 A14 2.13103 0.00016 0.00043 0.00086 0.00145 2.13248 A15 2.04951 -0.00031 -0.00072 -0.00350 -0.00407 2.04545 A16 2.10676 -0.00031 -0.00035 -0.00071 -0.00154 2.10521 A17 2.13139 0.00011 0.00007 0.00002 0.00027 2.13166 A18 2.04501 0.00019 0.00028 0.00083 0.00129 2.04630 A19 2.15212 0.00040 0.00129 0.00356 0.00478 2.15690 A20 2.15325 -0.00003 0.00041 -0.00004 0.00030 2.15355 A21 1.97759 -0.00036 -0.00175 -0.00305 -0.00488 1.97271 A22 2.15310 -0.00001 0.00011 -0.00017 -0.00007 2.15304 A23 2.15210 0.00035 0.00160 0.00322 0.00482 2.15692 A24 1.97796 -0.00034 -0.00168 -0.00305 -0.00474 1.97322 D1 -0.28835 0.00013 0.02540 0.04473 0.07032 -0.21803 D2 2.81194 0.00035 0.02012 0.06651 0.08674 2.89868 D3 2.88501 -0.00021 0.02793 0.02599 0.05409 2.93910 D4 -0.29790 0.00000 0.02266 0.04777 0.07051 -0.22738 D5 0.01071 0.00002 -0.01008 0.00703 -0.00289 0.00782 D6 -3.12164 -0.00025 -0.00557 -0.01185 -0.01735 -3.13898 D7 3.11877 0.00038 -0.01271 0.02684 0.01428 3.13306 D8 -0.01357 0.00011 -0.00820 0.00796 -0.00017 -0.01374 D9 0.41773 -0.00041 -0.02458 -0.07268 -0.09730 0.32043 D10 -2.69660 -0.00021 -0.03047 -0.06259 -0.09311 -2.78971 D11 -2.68202 -0.00059 -0.01924 -0.09461 -0.11386 -2.79588 D12 0.48684 -0.00040 -0.02513 -0.08452 -0.10967 0.37717 D13 0.04479 -0.00022 0.00100 -0.01761 -0.01650 0.02828 D14 -3.08990 -0.00021 -0.00226 -0.01705 -0.01919 -3.10909 D15 -3.14099 0.00001 -0.00458 0.00600 0.00131 -3.13968 D16 0.00751 0.00003 -0.00783 0.00656 -0.00139 0.00612 D17 -0.29571 0.00032 0.00991 0.05144 0.06137 -0.23433 D18 2.86468 0.00033 0.00661 0.05690 0.06352 2.92819 D19 2.81891 0.00014 0.01582 0.04157 0.05739 2.87630 D20 -0.30389 0.00016 0.01252 0.04703 0.05953 -0.24436 D21 0.01259 -0.00031 0.00545 -0.01403 -0.00862 0.00397 D22 3.12996 0.00028 -0.00303 0.01180 0.00874 3.13870 D23 -3.10035 -0.00011 -0.00090 -0.00358 -0.00444 -3.10478 D24 0.01702 0.00049 -0.00937 0.02225 0.01292 0.02994 D25 0.01686 0.00009 0.00613 0.00188 0.00795 0.02481 D26 -3.13241 0.00016 0.00511 0.01572 0.02084 -3.11157 D27 3.13860 0.00008 0.00964 -0.00385 0.00575 -3.13883 D28 -0.01067 0.00015 0.00862 0.01000 0.01864 0.00797 D29 0.13626 -0.00028 -0.00650 -0.03320 -0.03970 0.09657 D30 -3.01413 -0.00002 -0.01079 -0.01523 -0.02594 -3.04007 D31 -2.99800 -0.00035 -0.00553 -0.04643 -0.05198 -3.04998 D32 0.13479 -0.00009 -0.00982 -0.02847 -0.03822 0.09657 Item Value Threshold Converged? Maximum Force 0.001616 0.000450 NO RMS Force 0.000439 0.000300 NO Maximum Displacement 0.260552 0.001800 NO RMS Displacement 0.072243 0.001200 NO Predicted change in Energy=-1.998073D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.233970 -2.427105 0.443505 2 6 0 -1.762971 -2.467771 0.503746 3 6 0 -1.059943 -1.155551 0.500900 4 6 0 -1.868012 0.024024 0.856037 5 6 0 -3.213232 -0.030770 0.906279 6 6 0 -3.917883 -1.282598 0.637129 7 1 0 -3.739413 -3.372163 0.249413 8 1 0 -1.322353 0.945335 1.055478 9 1 0 -3.820420 0.841222 1.140636 10 1 0 -5.005086 -1.243787 0.596783 11 6 0 0.231132 -1.031044 0.159541 12 1 0 0.852724 -1.861975 -0.139585 13 1 0 0.754573 -0.087240 0.149800 14 6 0 -1.107890 -3.634358 0.586490 15 1 0 -1.602256 -4.593883 0.588079 16 1 0 -0.033496 -3.712021 0.662113 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.472793 0.000000 3 C 2.519233 1.488683 0.000000 4 C 2.836204 2.518766 1.473260 0.000000 5 C 2.440699 2.864309 2.462949 1.347273 0.000000 6 C 1.347265 2.462939 2.864004 2.440728 1.461523 7 H 1.089165 2.188363 3.486570 3.924821 3.445758 8 H 3.924556 3.485376 2.188639 1.089190 2.133181 9 H 3.392915 3.948184 3.466496 2.135581 1.088104 10 H 2.135553 3.466714 3.947294 3.393492 2.185850 11 C 3.746538 2.481755 1.341232 2.450445 3.663578 12 H 4.166585 2.760928 2.137183 3.456972 4.580299 13 H 4.633541 3.482849 2.134720 2.718291 4.039670 14 C 2.449106 1.340486 2.480747 3.746225 4.185759 15 H 2.716307 2.133845 3.481929 4.633303 4.849588 16 H 3.455696 2.136427 2.759551 4.166664 4.870518 6 7 8 9 10 6 C 0.000000 7 H 2.132711 0.000000 8 H 3.446081 5.013253 0.000000 9 H 2.184864 4.307372 2.501685 0.000000 10 H 1.088644 2.500516 4.308733 2.458958 0.000000 11 C 4.183980 4.610221 2.668725 4.569792 5.258747 12 H 4.868023 4.849712 3.747016 5.548379 5.936189 13 H 4.847496 5.567455 2.489998 4.772249 5.891610 14 C 3.664614 2.665948 4.608637 5.262671 4.571988 15 H 4.040934 2.484902 5.565945 5.896265 4.775194 16 H 4.581613 3.744282 4.848387 5.941532 5.550960 11 12 13 14 15 11 C 0.000000 12 H 1.079954 0.000000 13 H 1.079283 1.800850 0.000000 14 C 2.958464 2.740900 4.030076 0.000000 15 H 4.029737 3.744295 5.104563 1.079393 0.000000 16 H 2.740483 2.202447 3.744670 1.079849 1.801158 16 16 H 0.000000 Stoichiometry C8H8 Framework group C1[X(C8H8)] Deg. of freedom 42 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 -0.678648 1.407405 0.177958 2 6 0 0.621569 0.743729 -0.017209 3 6 0 0.620396 -0.744670 0.011848 4 6 0 -0.681323 -1.405129 -0.187691 5 6 0 -1.838881 -0.719095 -0.120148 6 6 0 -1.837144 0.721666 0.125317 7 1 0 -0.655129 2.482343 0.351838 8 1 0 -0.659067 -2.478358 -0.372130 9 1 0 -2.806625 -1.202178 -0.238776 10 1 0 -2.802707 1.204407 0.266010 11 6 0 1.730287 -1.461275 0.243193 12 1 0 2.698570 -1.020036 0.427678 13 1 0 1.745881 -2.540109 0.270132 14 6 0 1.734338 1.457779 -0.238073 15 1 0 1.752502 2.536783 -0.260606 16 1 0 2.703014 1.014692 -0.415315 --------------------------------------------------------------------- Rotational constants (GHZ): 3.1949490 2.3564730 1.3817997 Standard basis: VSTO-6G (5D, 7F) There are 40 symmetry adapted cartesian basis functions of A symmetry. There are 40 symmetry adapted basis functions of A symmetry. 40 basis functions, 240 primitive gaussians, 40 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 186.7677816846 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= 40 RedAO= F EigKep= 0.00D+00 NBF= 40 NBsUse= 40 1.00D-04 EigRej= 0.00D+00 NBFU= 40 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Exercise 2\endo_extra_work\xylylene_minimisation_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000522 -0.000048 -0.000520 Ang= 0.08 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898175. 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) = 0.874342310788E-01 A.U. after 13 cycles NFock= 12 Conv=0.63D-08 -V/T= 1.0035 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 -0.000886226 0.000756838 0.000181461 2 6 -0.000113916 0.002350305 0.000245334 3 6 -0.001472212 -0.000883082 0.000184837 4 6 -0.000821180 0.000227587 -0.000247242 5 6 0.000037987 -0.001069883 -0.000452697 6 6 0.000770229 0.000614494 -0.000442849 7 1 -0.000047262 -0.000085814 -0.000018877 8 1 -0.000008595 0.000092338 -0.000131132 9 1 0.000070688 0.000074317 0.000322903 10 1 0.000163811 -0.000124928 0.000420176 11 6 0.001269900 0.000467991 0.000107438 12 1 0.000072326 0.000085839 -0.000075698 13 1 0.000132548 0.000138360 0.000006694 14 6 0.000738170 -0.002232631 -0.000312110 15 1 0.000028103 -0.000227679 0.000095912 16 1 0.000065630 -0.000184052 0.000115850 ------------------------------------------------------------------- Cartesian Forces: Max 0.002350305 RMS 0.000665881 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002701661 RMS 0.000477104 Search for a local minimum. Step number 10 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 10 DE= -2.26D-04 DEPred=-2.00D-04 R= 1.13D+00 TightC=F SS= 1.41D+00 RLast= 2.96D-01 DXNew= 4.4139D+00 8.8783D-01 Trust test= 1.13D+00 RLast= 2.96D-01 DXMaxT set to 2.62D+00 ITU= 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00190 0.00878 0.00984 0.01274 0.01431 Eigenvalues --- 0.01491 0.01643 0.01860 0.02524 0.02559 Eigenvalues --- 0.02655 0.02951 0.03162 0.15021 0.15864 Eigenvalues --- 0.15975 0.16002 0.16009 0.16030 0.16059 Eigenvalues --- 0.16144 0.21955 0.22077 0.22713 0.24465 Eigenvalues --- 0.25007 0.28322 0.29037 0.30714 0.31199 Eigenvalues --- 0.31421 0.31537 0.31668 0.36474 0.37207 Eigenvalues --- 0.37230 0.37255 0.37377 0.50380 0.53143 Eigenvalues --- 0.68278 0.76798 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 RFO step: Lambda=-2.84759582D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.29736 -0.29736 Iteration 1 RMS(Cart)= 0.05771206 RMS(Int)= 0.00079573 Iteration 2 RMS(Cart)= 0.00134575 RMS(Int)= 0.00025873 Iteration 3 RMS(Cart)= 0.00000050 RMS(Int)= 0.00025873 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78318 0.00062 -0.00180 0.00181 -0.00010 2.78308 R2 2.54596 -0.00063 0.00043 -0.00103 -0.00046 2.54550 R3 2.05822 0.00010 0.00007 0.00073 0.00080 2.05902 R4 2.81320 0.00008 -0.00110 0.00011 -0.00124 2.81196 R5 2.53315 0.00270 -0.00067 0.00535 0.00468 2.53783 R6 2.78406 0.00024 0.00027 0.00162 0.00177 2.78583 R7 2.53456 0.00147 -0.00042 0.00276 0.00235 2.53691 R8 2.54598 -0.00072 -0.00013 -0.00116 -0.00116 2.54482 R9 2.05827 0.00005 0.00060 0.00057 0.00117 2.05944 R10 2.76188 -0.00119 -0.00029 -0.00482 -0.00487 2.75701 R11 2.05622 0.00009 0.00012 0.00071 0.00083 2.05705 R12 2.05724 -0.00018 -0.00056 -0.00056 -0.00112 2.05612 R13 2.04082 0.00000 -0.00031 -0.00031 -0.00062 2.04019 R14 2.03955 0.00019 -0.00030 0.00039 0.00009 2.03964 R15 2.03976 0.00019 0.00000 0.00043 0.00043 2.04018 R16 2.04062 0.00009 -0.00060 -0.00008 -0.00068 2.03994 A1 2.12303 0.00020 0.00162 0.00376 0.00476 2.12779 A2 2.03401 -0.00010 -0.00012 -0.00166 -0.00149 2.03252 A3 2.12603 -0.00010 -0.00140 -0.00221 -0.00332 2.12272 A4 2.03449 -0.00049 0.00400 0.00153 0.00449 2.03898 A5 2.11139 -0.00054 -0.00268 -0.00524 -0.00742 2.10397 A6 2.13702 0.00102 -0.00117 0.00365 0.00297 2.13999 A7 2.03338 -0.00019 0.00148 0.00321 0.00362 2.03700 A8 2.13756 0.00094 0.00053 0.00373 0.00476 2.14232 A9 2.11181 -0.00075 -0.00205 -0.00659 -0.00813 2.10368 A10 2.12243 0.00022 0.00168 0.00355 0.00461 2.12704 A11 2.03377 -0.00008 -0.00018 -0.00114 -0.00102 2.03275 A12 2.12679 -0.00014 -0.00152 -0.00226 -0.00348 2.12331 A13 2.10525 0.00013 0.00078 0.00052 0.00103 2.10627 A14 2.13248 -0.00020 0.00043 -0.00133 -0.00078 2.13170 A15 2.04545 0.00007 -0.00121 0.00085 -0.00024 2.04521 A16 2.10521 0.00016 -0.00046 0.00056 -0.00017 2.10505 A17 2.13166 -0.00012 0.00008 -0.00123 -0.00104 2.13062 A18 2.04630 -0.00004 0.00038 0.00072 0.00121 2.04751 A19 2.15690 0.00013 0.00142 0.00145 0.00286 2.15976 A20 2.15355 -0.00002 0.00009 -0.00064 -0.00057 2.15299 A21 1.97271 -0.00011 -0.00145 -0.00083 -0.00229 1.97043 A22 2.15304 0.00006 -0.00002 0.00002 0.00000 2.15303 A23 2.15692 0.00015 0.00143 0.00153 0.00297 2.15988 A24 1.97322 -0.00022 -0.00141 -0.00157 -0.00298 1.97025 D1 -0.21803 -0.00002 0.02091 0.03075 0.05179 -0.16623 D2 2.89868 -0.00003 0.02579 0.02787 0.05377 2.95245 D3 2.93910 0.00009 0.01608 0.03893 0.05511 2.99421 D4 -0.22738 0.00008 0.02097 0.03606 0.05709 -0.17029 D5 0.00782 0.00010 -0.00086 0.00113 0.00034 0.00815 D6 -3.13898 0.00032 -0.00516 0.01430 0.00915 -3.12983 D7 3.13306 -0.00002 0.00425 -0.00748 -0.00313 3.12993 D8 -0.01374 0.00019 -0.00005 0.00569 0.00568 -0.00806 D9 0.32043 -0.00020 -0.02893 -0.04940 -0.07827 0.24215 D10 -2.78971 -0.00021 -0.02769 -0.06157 -0.08925 -2.87896 D11 -2.79588 -0.00016 -0.03386 -0.04634 -0.08013 -2.87601 D12 0.37717 -0.00018 -0.03261 -0.05851 -0.09111 0.28606 D13 0.02828 -0.00006 -0.00491 -0.00109 -0.00594 0.02234 D14 -3.10909 0.00011 -0.00571 0.00355 -0.00211 -3.11120 D15 -3.13968 -0.00009 0.00039 -0.00418 -0.00384 3.13966 D16 0.00612 0.00007 -0.00041 0.00046 -0.00001 0.00612 D17 -0.23433 0.00015 0.01825 0.03841 0.05674 -0.17759 D18 2.92819 0.00003 0.01889 0.03066 0.04959 2.97778 D19 2.87630 0.00020 0.01707 0.05059 0.06770 2.94400 D20 -0.24436 0.00008 0.01770 0.04283 0.06054 -0.18381 D21 0.00397 0.00007 -0.00256 0.00952 0.00693 0.01090 D22 3.13870 0.00003 0.00260 0.00638 0.00896 -3.13553 D23 -3.10478 0.00004 -0.00132 -0.00337 -0.00467 -3.10945 D24 0.02994 0.00001 0.00384 -0.00651 -0.00264 0.02730 D25 0.02481 -0.00013 0.00236 -0.00703 -0.00469 0.02012 D26 -3.11157 -0.00028 0.00620 -0.01597 -0.00979 -3.12136 D27 -3.13883 -0.00001 0.00171 0.00115 0.00288 -3.13595 D28 0.00797 -0.00015 0.00554 -0.00779 -0.00222 0.00575 D29 0.09657 0.00001 -0.01180 -0.01409 -0.02592 0.07065 D30 -3.04007 -0.00019 -0.00771 -0.02663 -0.03432 -3.07438 D31 -3.04998 0.00015 -0.01546 -0.00559 -0.02106 -3.07104 D32 0.09657 -0.00005 -0.01137 -0.01813 -0.02946 0.06711 Item Value Threshold Converged? Maximum Force 0.002702 0.000450 NO RMS Force 0.000477 0.000300 NO Maximum Displacement 0.185630 0.001800 NO RMS Displacement 0.057728 0.001200 NO Predicted change in Energy=-7.763720D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.236709 -2.429670 0.481694 2 6 0 -1.764481 -2.466427 0.494215 3 6 0 -1.060077 -1.155705 0.500409 4 6 0 -1.875152 0.033164 0.809446 5 6 0 -3.218989 -0.023643 0.875507 6 6 0 -3.922013 -1.284626 0.665246 7 1 0 -3.744805 -3.382147 0.333971 8 1 0 -1.333552 0.965314 0.968956 9 1 0 -3.826107 0.855224 1.085104 10 1 0 -5.009690 -1.256196 0.667205 11 6 0 0.246618 -1.032219 0.218384 12 1 0 0.884900 -1.862862 -0.042797 13 1 0 0.768551 -0.087497 0.225256 14 6 0 -1.111213 -3.639361 0.526092 15 1 0 -1.609896 -4.596901 0.523773 16 1 0 -0.035881 -3.726133 0.563882 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.472740 0.000000 3 C 2.522116 1.488024 0.000000 4 C 2.833163 2.521820 1.474198 0.000000 5 C 2.438107 2.868478 2.466407 1.346659 0.000000 6 C 1.347019 2.465938 2.869577 2.438648 1.458948 7 H 1.089585 2.187671 3.491778 3.922503 3.442280 8 H 3.922417 3.491121 2.189303 1.089806 2.131113 9 H 3.391463 3.953835 3.469384 2.134946 1.088545 10 H 2.134225 3.467847 3.954411 3.392346 2.183846 11 C 3.762416 2.485469 1.342475 2.446692 3.668715 12 H 4.193332 2.769819 2.139645 3.455304 4.589980 13 H 4.646896 3.485383 2.135569 2.710166 4.040715 14 C 2.446029 1.342963 2.484315 3.761826 4.199789 15 H 2.710200 2.136280 3.484922 4.646448 4.860822 16 H 3.454399 2.140040 2.767690 4.192319 4.892619 6 7 8 9 10 6 C 0.000000 7 H 2.130902 0.000000 8 H 3.443051 5.011763 0.000000 9 H 2.182759 4.304198 2.497687 0.000000 10 H 1.088050 2.496126 4.305828 2.456339 0.000000 11 C 4.200105 4.633248 2.655266 4.571732 5.280188 12 H 4.893067 4.887162 3.734134 5.554615 5.968110 13 H 4.860874 5.589000 2.465834 4.768537 5.911788 14 C 3.669433 2.653089 4.631263 5.280572 4.571380 15 H 4.041914 2.463634 5.586842 5.912052 4.768593 16 H 4.590562 3.731931 4.884436 5.968778 5.554281 11 12 13 14 15 11 C 0.000000 12 H 1.079624 0.000000 13 H 1.079333 1.799253 0.000000 14 C 2.955601 2.732041 4.029857 0.000000 15 H 4.030740 3.744326 5.106941 1.079618 0.000000 16 H 2.730631 2.165104 3.741851 1.079489 1.799269 16 16 H 0.000000 Stoichiometry C8H8 Framework group C1[X(C8H8)] Deg. of freedom 42 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 -0.685254 1.409599 0.136560 2 6 0 0.620462 0.744351 -0.010119 3 6 0 0.622178 -0.743522 0.011022 4 6 0 -0.683964 -1.409915 -0.141208 5 6 0 -1.842064 -0.724548 -0.090541 6 6 0 -1.843165 0.722632 0.094384 7 1 0 -0.667232 2.491653 0.263166 8 1 0 -0.664411 -2.490159 -0.283923 9 1 0 -2.809533 -1.214662 -0.183931 10 1 0 -2.809669 1.212786 0.191699 11 6 0 1.740524 -1.466029 0.182855 12 1 0 2.718427 -1.032189 0.328032 13 1 0 1.753954 -2.545216 0.194427 14 6 0 1.739386 1.467084 -0.181049 15 1 0 1.751830 2.546462 -0.200109 16 1 0 2.718010 1.033416 -0.320775 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2019745 2.3561940 1.3719457 Standard basis: VSTO-6G (5D, 7F) There are 40 symmetry adapted cartesian basis functions of A symmetry. There are 40 symmetry adapted basis functions of A symmetry. 40 basis functions, 240 primitive gaussians, 40 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 186.7071511855 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= 40 RedAO= F EigKep= 0.00D+00 NBF= 40 NBsUse= 40 1.00D-04 EigRej= 0.00D+00 NBFU= 40 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Exercise 2\endo_extra_work\xylylene_minimisation_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000111 -0.000019 -0.000706 Ang= -0.08 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898175. 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) = 0.873374027305E-01 A.U. after 13 cycles NFock= 12 Conv=0.73D-08 -V/T= 1.0035 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 -0.000659215 0.000031282 0.000296154 2 6 0.000954765 0.000186516 0.000100257 3 6 -0.000819835 -0.000058923 0.000214247 4 6 0.000344899 -0.000035095 -0.000061499 5 6 -0.000196291 0.000069105 -0.000012050 6 6 0.000399818 -0.000299112 -0.000157932 7 1 -0.000001285 -0.000064893 -0.000224604 8 1 0.000018154 -0.000091400 -0.000226146 9 1 0.000151987 0.000131302 0.000122289 10 1 -0.000241052 -0.000031190 0.000022563 11 6 0.000310515 0.000123383 0.000179885 12 1 -0.000047974 -0.000144378 0.000029248 13 1 0.000029852 0.000180332 -0.000126798 14 6 -0.000323075 -0.000140442 -0.000044197 15 1 -0.000050628 0.000009773 -0.000059136 16 1 0.000129366 0.000133740 -0.000052281 ------------------------------------------------------------------- Cartesian Forces: Max 0.000954765 RMS 0.000260580 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000476402 RMS 0.000136758 Search for a local minimum. Step number 11 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 DE= -9.68D-05 DEPred=-7.76D-05 R= 1.25D+00 TightC=F SS= 1.41D+00 RLast= 2.42D-01 DXNew= 4.4139D+00 7.2620D-01 Trust test= 1.25D+00 RLast= 2.42D-01 DXMaxT set to 2.62D+00 ITU= 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00118 0.00872 0.00977 0.01260 0.01407 Eigenvalues --- 0.01498 0.01660 0.01897 0.02524 0.02568 Eigenvalues --- 0.02671 0.02981 0.03174 0.15290 0.15918 Eigenvalues --- 0.15964 0.16007 0.16011 0.16032 0.16086 Eigenvalues --- 0.16197 0.22067 0.22149 0.22907 0.24291 Eigenvalues --- 0.25003 0.28318 0.29920 0.30736 0.31206 Eigenvalues --- 0.31427 0.31622 0.32011 0.36534 0.37219 Eigenvalues --- 0.37232 0.37253 0.37594 0.50504 0.53316 Eigenvalues --- 0.69813 0.77203 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 RFO step: Lambda=-4.57054506D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.21877 -0.02115 -0.19762 Iteration 1 RMS(Cart)= 0.03457216 RMS(Int)= 0.00036847 Iteration 2 RMS(Cart)= 0.00049090 RMS(Int)= 0.00024202 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00024202 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78308 0.00048 -0.00122 0.00244 0.00113 2.78420 R2 2.54550 -0.00013 0.00019 -0.00054 -0.00023 2.54527 R3 2.05902 0.00009 0.00022 0.00048 0.00069 2.05971 R4 2.81196 -0.00022 -0.00100 -0.00030 -0.00153 2.81043 R5 2.53783 -0.00013 0.00058 0.00020 0.00078 2.53862 R6 2.78583 -0.00039 0.00056 -0.00200 -0.00154 2.78429 R7 2.53691 0.00028 0.00024 0.00086 0.00110 2.53801 R8 2.54482 0.00008 -0.00034 0.00015 -0.00007 2.54474 R9 2.05944 -0.00010 0.00065 -0.00050 0.00015 2.05958 R10 2.75701 0.00027 -0.00126 0.00112 0.00010 2.75711 R11 2.05705 0.00004 0.00026 0.00014 0.00041 2.05746 R12 2.05612 0.00024 -0.00062 0.00109 0.00047 2.05659 R13 2.04019 0.00008 -0.00034 0.00029 -0.00006 2.04014 R14 2.03964 0.00017 -0.00018 0.00061 0.00044 2.04008 R15 2.04018 0.00001 0.00009 0.00006 0.00015 2.04033 R16 2.03994 0.00012 -0.00055 0.00050 -0.00005 2.03989 A1 2.12779 -0.00012 0.00212 -0.00033 0.00121 2.12900 A2 2.03252 0.00002 -0.00040 -0.00007 -0.00021 2.03231 A3 2.12272 0.00011 -0.00165 0.00048 -0.00091 2.12181 A4 2.03898 -0.00007 0.00364 -0.00033 0.00234 2.04132 A5 2.10397 -0.00014 -0.00341 -0.00063 -0.00358 2.10039 A6 2.13999 0.00021 -0.00013 0.00108 0.00140 2.14140 A7 2.03700 0.00023 0.00178 0.00198 0.00277 2.03978 A8 2.14232 -0.00003 0.00140 -0.00049 0.00140 2.14372 A9 2.10368 -0.00020 -0.00314 -0.00149 -0.00414 2.09954 A10 2.12704 0.00000 0.00212 0.00056 0.00208 2.12912 A11 2.03275 -0.00010 -0.00034 -0.00109 -0.00113 2.03162 A12 2.12331 0.00009 -0.00177 0.00056 -0.00091 2.12240 A13 2.10627 -0.00007 0.00074 -0.00035 0.00013 2.10641 A14 2.13170 -0.00018 0.00012 -0.00164 -0.00140 2.13030 A15 2.04521 0.00025 -0.00085 0.00199 0.00126 2.04647 A16 2.10505 0.00005 -0.00034 0.00045 -0.00012 2.10492 A17 2.13062 -0.00006 -0.00017 -0.00054 -0.00060 2.13002 A18 2.04751 0.00001 0.00052 0.00009 0.00073 2.04824 A19 2.15976 -0.00016 0.00157 -0.00138 0.00018 2.15995 A20 2.15299 0.00005 -0.00006 0.00032 0.00025 2.15323 A21 1.97043 0.00011 -0.00146 0.00104 -0.00044 1.96999 A22 2.15303 0.00003 -0.00001 0.00017 0.00015 2.15319 A23 2.15988 -0.00016 0.00160 -0.00134 0.00026 2.16015 A24 1.97025 0.00013 -0.00159 0.00119 -0.00040 1.96984 D1 -0.16623 0.00002 0.02523 0.00314 0.02847 -0.13776 D2 2.95245 0.00011 0.02890 0.00912 0.03809 2.99053 D3 2.99421 -0.00010 0.02275 -0.00114 0.02168 3.01589 D4 -0.17029 -0.00001 0.02642 0.00483 0.03130 -0.13900 D5 0.00815 0.00004 -0.00050 0.00183 0.00139 0.00955 D6 -3.12983 0.00000 -0.00143 0.00060 -0.00080 -3.13063 D7 3.12993 0.00016 0.00214 0.00633 0.00854 3.13846 D8 -0.00806 0.00011 0.00121 0.00510 0.00635 -0.00171 D9 0.24215 -0.00006 -0.03635 -0.00996 -0.04629 0.19587 D10 -2.87896 -0.00001 -0.03793 -0.00998 -0.04789 -2.92685 D11 -2.87601 -0.00014 -0.04003 -0.01605 -0.05608 -2.93209 D12 0.28606 -0.00010 -0.04160 -0.01607 -0.05768 0.22838 D13 0.02234 0.00000 -0.00456 -0.00137 -0.00588 0.01646 D14 -3.11120 -0.00009 -0.00425 -0.00436 -0.00856 -3.11976 D15 3.13966 0.00009 -0.00058 0.00494 0.00431 -3.13921 D16 0.00612 0.00000 -0.00028 0.00196 0.00163 0.00775 D17 -0.17759 0.00010 0.02454 0.01308 0.03767 -0.13992 D18 2.97778 0.00011 0.02340 0.01105 0.03447 3.01225 D19 2.94400 0.00005 0.02615 0.01311 0.03930 2.98330 D20 -0.18381 0.00006 0.02501 0.01108 0.03610 -0.14771 D21 0.01090 -0.00005 -0.00019 -0.00076 -0.00097 0.00993 D22 -3.13553 -0.00014 0.00369 -0.00663 -0.00296 -3.13849 D23 -3.10945 -0.00001 -0.00190 -0.00082 -0.00270 -3.11216 D24 0.02730 -0.00010 0.00198 -0.00669 -0.00470 0.02261 D25 0.02012 -0.00009 0.00055 -0.00877 -0.00823 0.01189 D26 -3.12136 -0.00008 0.00198 -0.00716 -0.00519 -3.12655 D27 -3.13595 -0.00010 0.00177 -0.00664 -0.00487 -3.14083 D28 0.00575 -0.00009 0.00320 -0.00504 -0.00183 0.00392 D29 0.07065 0.00000 -0.01351 0.00093 -0.01258 0.05807 D30 -3.07438 0.00004 -0.01263 0.00210 -0.01050 -3.08488 D31 -3.07104 -0.00001 -0.01488 -0.00060 -0.01549 -3.08653 D32 0.06711 0.00003 -0.01400 0.00057 -0.01340 0.05371 Item Value Threshold Converged? Maximum Force 0.000476 0.000450 NO RMS Force 0.000137 0.000300 YES Maximum Displacement 0.118765 0.001800 NO RMS Displacement 0.034580 0.001200 NO Predicted change in Energy=-2.378031D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.237838 -2.432342 0.508210 2 6 0 -1.764939 -2.465865 0.495455 3 6 0 -1.060611 -1.156047 0.505495 4 6 0 -1.878468 0.037738 0.782697 5 6 0 -3.221607 -0.019999 0.860350 6 6 0 -3.923853 -1.286772 0.684813 7 1 0 -3.746211 -3.387708 0.378476 8 1 0 -1.338671 0.975674 0.912094 9 1 0 -3.827927 0.863879 1.051488 10 1 0 -5.011705 -1.262397 0.704405 11 6 0 0.253304 -1.034003 0.255438 12 1 0 0.899025 -1.866565 0.020051 13 1 0 0.773922 -0.088297 0.263132 14 6 0 -1.112858 -3.640358 0.491107 15 1 0 -1.612936 -4.597216 0.481679 16 1 0 -0.037122 -3.729408 0.501452 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473336 0.000000 3 C 2.523738 1.487213 0.000000 4 C 2.832760 2.522583 1.473382 0.000000 5 C 2.437964 2.870068 2.467069 1.346620 0.000000 6 C 1.346898 2.467190 2.871829 2.438752 1.458999 7 H 1.089953 2.188359 3.494122 3.922440 3.442220 8 H 3.922313 3.492776 2.187893 1.089885 2.130608 9 H 3.392408 3.956297 3.469330 2.134280 1.088760 10 H 2.133979 3.468931 3.957526 3.393177 2.184565 11 C 3.769260 2.486191 1.343055 2.443580 3.670031 12 H 4.203813 2.771620 2.140249 3.452893 4.592986 13 H 4.652830 3.486061 2.136432 2.705735 4.040493 14 C 2.444409 1.343377 2.484902 3.768232 4.205968 15 H 2.706971 2.136809 3.485294 4.652303 4.866429 16 H 3.453550 2.140544 2.769428 4.202504 4.901986 6 7 8 9 10 6 C 0.000000 7 H 2.130570 0.000000 8 H 3.442890 5.011996 0.000000 9 H 2.183794 4.305301 2.495662 0.000000 10 H 1.088301 2.494925 4.306190 2.458220 0.000000 11 C 4.206768 4.642325 2.646579 4.570788 5.289050 12 H 4.902879 4.901077 3.725768 5.555472 5.980809 13 H 4.866544 5.597411 2.452801 4.764993 5.920026 14 C 3.671319 2.647842 4.640687 5.289024 4.571783 15 H 4.042356 2.454470 5.596212 5.920678 4.766786 16 H 4.594210 3.726824 4.899026 5.980889 5.556420 11 12 13 14 15 11 C 0.000000 12 H 1.079594 0.000000 13 H 1.079565 1.799160 0.000000 14 C 2.952122 2.723216 4.028529 0.000000 15 H 4.028713 3.738918 5.106389 1.079697 0.000000 16 H 2.722147 2.139697 3.737951 1.079464 1.799075 16 16 H 0.000000 Stoichiometry C8H8 Framework group C1[X(C8H8)] Deg. of freedom 42 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 -0.687857 1.411716 0.110469 2 6 0 0.619967 0.744121 -0.010493 3 6 0 0.622076 -0.742982 0.007474 4 6 0 -0.685041 -1.412266 -0.112343 5 6 0 -1.843604 -0.726970 -0.073755 6 6 0 -1.845644 0.724372 0.075513 7 1 0 -0.671076 2.496171 0.218515 8 1 0 -0.666077 -2.496243 -0.224063 9 1 0 -2.810506 -1.221871 -0.148385 10 1 0 -2.812526 1.217589 0.154721 11 6 0 1.744076 -1.467810 0.147247 12 1 0 2.726376 -1.035915 0.265886 13 1 0 1.756138 -2.547247 0.158700 14 6 0 1.742403 1.469743 -0.145670 15 1 0 1.753760 2.549310 -0.158004 16 1 0 2.725652 1.038650 -0.258023 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2061008 2.3568867 1.3677654 Standard basis: VSTO-6G (5D, 7F) There are 40 symmetry adapted cartesian basis functions of A symmetry. There are 40 symmetry adapted basis functions of A symmetry. 40 basis functions, 240 primitive gaussians, 40 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 186.6913343647 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= 40 RedAO= F EigKep= 0.00D+00 NBF= 40 NBsUse= 40 1.00D-04 EigRej= 0.00D+00 NBFU= 40 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Exercise 2\endo_extra_work\xylylene_minimisation_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000024 0.000013 -0.000147 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898175. 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) = 0.873109242877E-01 A.U. after 12 cycles NFock= 11 Conv=0.70D-08 -V/T= 1.0035 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 -0.000290018 0.000015775 0.000146518 2 6 0.000454881 -0.000508850 -0.000320387 3 6 -0.000053591 0.000072779 -0.000023255 4 6 0.000052041 0.000233540 0.000272605 5 6 -0.000429662 0.000019669 -0.000120859 6 6 0.000400585 -0.000016276 -0.000045311 7 1 0.000112768 0.000029600 0.000009130 8 1 -0.000021491 -0.000002883 -0.000119759 9 1 0.000089053 -0.000030580 0.000095421 10 1 -0.000108616 0.000049784 0.000010672 11 6 0.000102050 -0.000014755 -0.000020334 12 1 -0.000025031 -0.000175107 0.000123792 13 1 -0.000044532 0.000054760 -0.000033449 14 6 -0.000341432 0.000050974 -0.000006938 15 1 -0.000043877 0.000072683 0.000018886 16 1 0.000146872 0.000148887 0.000013268 ------------------------------------------------------------------- Cartesian Forces: Max 0.000508850 RMS 0.000175136 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000354101 RMS 0.000098405 Search for a local minimum. Step number 12 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 DE= -2.65D-05 DEPred=-2.38D-05 R= 1.11D+00 TightC=F SS= 1.41D+00 RLast= 1.46D-01 DXNew= 4.4139D+00 4.3718D-01 Trust test= 1.11D+00 RLast= 1.46D-01 DXMaxT set to 2.62D+00 ITU= 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00071 0.00860 0.00970 0.01261 0.01398 Eigenvalues --- 0.01500 0.01735 0.02129 0.02515 0.02545 Eigenvalues --- 0.02718 0.02994 0.03179 0.15175 0.15934 Eigenvalues --- 0.15998 0.16009 0.16025 0.16047 0.16152 Eigenvalues --- 0.16199 0.22074 0.22200 0.22989 0.24839 Eigenvalues --- 0.25425 0.28495 0.30577 0.30855 0.31324 Eigenvalues --- 0.31475 0.31622 0.32811 0.36544 0.37228 Eigenvalues --- 0.37249 0.37310 0.37552 0.50504 0.53278 Eigenvalues --- 0.71212 0.78181 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 RFO step: Lambda=-2.03871249D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.02162 0.17586 -0.11731 -0.08017 Iteration 1 RMS(Cart)= 0.02306716 RMS(Int)= 0.00022010 Iteration 2 RMS(Cart)= 0.00021330 RMS(Int)= 0.00018316 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00018316 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78420 0.00008 -0.00048 0.00072 0.00016 2.78437 R2 2.54527 -0.00001 0.00002 -0.00017 -0.00005 2.54522 R3 2.05971 -0.00008 0.00019 -0.00009 0.00010 2.05981 R4 2.81043 0.00006 -0.00057 0.00021 -0.00054 2.80988 R5 2.53862 -0.00035 0.00076 -0.00077 -0.00001 2.53861 R6 2.78429 0.00025 0.00039 0.00030 0.00060 2.78489 R7 2.53801 0.00001 0.00038 0.00021 0.00058 2.53859 R8 2.54474 0.00015 -0.00026 0.00042 0.00024 2.54498 R9 2.05958 -0.00003 0.00039 -0.00025 0.00015 2.05973 R10 2.75711 -0.00008 -0.00104 -0.00005 -0.00091 2.75620 R11 2.05746 -0.00006 0.00021 -0.00021 0.00000 2.05745 R12 2.05659 0.00011 -0.00036 0.00068 0.00031 2.05690 R13 2.04014 0.00009 -0.00021 0.00034 0.00013 2.04027 R14 2.04008 0.00003 -0.00005 0.00022 0.00017 2.04025 R15 2.04033 -0.00004 0.00009 -0.00012 -0.00004 2.04029 R16 2.03989 0.00013 -0.00030 0.00051 0.00021 2.04011 A1 2.12900 0.00001 0.00140 0.00007 0.00104 2.13004 A2 2.03231 -0.00009 -0.00033 -0.00062 -0.00074 2.03157 A3 2.12181 0.00008 -0.00105 0.00055 -0.00029 2.12152 A4 2.04132 -0.00011 0.00202 -0.00046 0.00082 2.04214 A5 2.10039 0.00005 -0.00227 0.00018 -0.00173 2.09866 A6 2.14140 0.00006 0.00030 0.00025 0.00091 2.14230 A7 2.03978 0.00010 0.00117 0.00127 0.00169 2.04147 A8 2.14372 -0.00030 0.00112 -0.00167 -0.00019 2.14353 A9 2.09954 0.00020 -0.00225 0.00044 -0.00145 2.09809 A10 2.12912 -0.00008 0.00141 -0.00011 0.00084 2.12996 A11 2.03162 0.00004 -0.00027 -0.00023 -0.00028 2.03134 A12 2.12240 0.00004 -0.00112 0.00034 -0.00055 2.12184 A13 2.10641 -0.00008 0.00042 -0.00047 -0.00024 2.10616 A14 2.13030 -0.00002 -0.00007 -0.00060 -0.00058 2.12972 A15 2.04647 0.00010 -0.00035 0.00108 0.00082 2.04730 A16 2.10492 0.00017 -0.00016 0.00090 0.00057 2.10550 A17 2.13002 -0.00003 -0.00020 -0.00017 -0.00028 2.12974 A18 2.04824 -0.00013 0.00036 -0.00073 -0.00029 2.04795 A19 2.15995 -0.00015 0.00095 -0.00131 -0.00036 2.15959 A20 2.15323 0.00002 -0.00008 0.00022 0.00013 2.15336 A21 1.96999 0.00013 -0.00085 0.00110 0.00024 1.97023 A22 2.15319 0.00001 0.00000 0.00011 0.00011 2.15330 A23 2.16015 -0.00017 0.00098 -0.00145 -0.00047 2.15967 A24 1.96984 0.00016 -0.00098 0.00133 0.00035 1.97020 D1 -0.13776 0.00005 0.01648 0.00472 0.02127 -0.11650 D2 2.99053 -0.00001 0.01840 0.00268 0.02112 3.01165 D3 3.01589 0.00004 0.01569 0.00445 0.02018 3.03607 D4 -0.13900 -0.00002 0.01760 0.00240 0.02004 -0.11896 D5 0.00955 -0.00001 -0.00013 -0.00033 -0.00043 0.00911 D6 -3.13063 0.00000 0.00040 -0.00030 0.00011 -3.13052 D7 3.13846 0.00000 0.00071 -0.00005 0.00071 3.13917 D8 -0.00171 0.00001 0.00125 -0.00002 0.00125 -0.00046 D9 0.19587 -0.00005 -0.02426 -0.00754 -0.03177 0.16410 D10 -2.92685 -0.00009 -0.02613 -0.01001 -0.03613 -2.96297 D11 -2.93209 0.00001 -0.02617 -0.00545 -0.03159 -2.96368 D12 0.22838 -0.00003 -0.02803 -0.00792 -0.03595 0.19243 D13 0.01646 0.00002 -0.00262 0.00066 -0.00194 0.01452 D14 -3.11976 0.00004 -0.00214 0.00190 -0.00022 -3.11998 D15 -3.13921 -0.00005 -0.00056 -0.00151 -0.00210 -3.14131 D16 0.00775 -0.00002 -0.00008 -0.00027 -0.00038 0.00737 D17 -0.13992 0.00002 0.01694 0.00669 0.02366 -0.11626 D18 3.01225 0.00004 0.01563 0.00701 0.02266 3.03491 D19 2.98330 0.00005 0.01882 0.00907 0.02792 3.01122 D20 -0.14771 0.00008 0.01751 0.00939 0.02691 -0.12080 D21 0.00993 -0.00010 0.00066 -0.00402 -0.00338 0.00656 D22 -3.13849 -0.00002 0.00241 -0.00136 0.00103 -3.13745 D23 -3.11216 -0.00014 -0.00134 -0.00658 -0.00791 -3.12006 D24 0.02261 -0.00006 0.00041 -0.00392 -0.00350 0.01911 D25 0.01189 0.00001 -0.00047 -0.00251 -0.00298 0.00892 D26 -3.12655 -0.00005 -0.00037 -0.00492 -0.00530 -3.13184 D27 -3.14083 -0.00002 0.00092 -0.00285 -0.00192 3.14044 D28 0.00392 -0.00008 0.00102 -0.00527 -0.00424 -0.00032 D29 0.05807 -0.00002 -0.00857 -0.00089 -0.00947 0.04860 D30 -3.08488 -0.00003 -0.00908 -0.00092 -0.00999 -3.09486 D31 -3.08653 0.00004 -0.00866 0.00141 -0.00726 -3.09379 D32 0.05371 0.00003 -0.00917 0.00138 -0.00777 0.04593 Item Value Threshold Converged? Maximum Force 0.000354 0.000450 YES RMS Force 0.000098 0.000300 YES Maximum Displacement 0.083482 0.001800 NO RMS Displacement 0.023065 0.001200 NO Predicted change in Energy=-9.801551D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.237966 -2.433670 0.523714 2 6 0 -1.765245 -2.465441 0.491211 3 6 0 -1.061176 -1.155845 0.505219 4 6 0 -1.881095 0.040988 0.764288 5 6 0 -3.223871 -0.017646 0.849377 6 6 0 -3.924347 -1.287822 0.696851 7 1 0 -3.746021 -3.391357 0.410443 8 1 0 -1.342818 0.982287 0.874887 9 1 0 -3.830033 0.868152 1.031924 10 1 0 -5.012062 -1.266065 0.730937 11 6 0 0.257503 -1.035784 0.278743 12 1 0 0.907502 -1.870744 0.064228 13 1 0 0.778523 -0.090238 0.290368 14 6 0 -1.114167 -3.640237 0.466563 15 1 0 -1.614921 -4.596707 0.455950 16 1 0 -0.038302 -3.729556 0.461640 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473423 0.000000 3 C 2.524201 1.486926 0.000000 4 C 2.832474 2.523921 1.473700 0.000000 5 C 2.437915 2.871859 2.468034 1.346747 0.000000 6 C 1.346871 2.467954 2.872610 2.438271 1.458519 7 H 1.090007 2.187995 3.494980 3.922263 3.441981 8 H 3.922203 3.494636 2.188056 1.089962 2.130464 9 H 3.392764 3.958353 3.469949 2.134055 1.088757 10 H 2.133930 3.469552 3.958863 3.393001 2.184080 11 C 3.772586 2.486075 1.343362 2.443111 3.671811 12 H 4.208672 2.771200 2.140385 3.452691 4.595506 13 H 4.655998 3.486070 2.136861 2.704697 4.041895 14 C 2.443275 1.343375 2.485257 3.772033 4.209580 15 H 2.705106 2.136852 3.485483 4.655549 4.869426 16 H 3.452684 2.140372 2.769866 4.207670 4.906778 6 7 8 9 10 6 C 0.000000 7 H 2.130420 0.000000 8 H 3.442293 5.011971 0.000000 9 H 2.183894 4.305428 2.494779 0.000000 10 H 1.088467 2.494482 4.305713 2.458184 0.000000 11 C 4.210250 4.646964 2.643677 4.571674 5.293942 12 H 4.907827 4.907892 3.723022 5.557177 5.987602 13 H 4.869951 5.602081 2.447869 4.765207 5.925162 14 C 3.672057 2.644191 4.646153 5.293499 4.571671 15 H 4.042301 2.448781 5.601315 5.924791 4.765434 16 H 4.595513 3.723464 4.906527 5.986766 5.556942 11 12 13 14 15 11 C 0.000000 12 H 1.079664 0.000000 13 H 1.079655 1.799438 0.000000 14 C 2.949564 2.716638 4.026886 0.000000 15 H 4.027102 3.734560 5.105317 1.079677 0.000000 16 H 2.716130 2.123126 3.733789 1.079578 1.799364 16 16 H 0.000000 Stoichiometry C8H8 Framework group C1[X(C8H8)] Deg. of freedom 42 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 -0.688513 1.412835 0.093693 2 6 0 0.620396 0.743869 -0.007393 3 6 0 0.621674 -0.742983 0.007359 4 6 0 -0.686798 -1.413446 -0.093517 5 6 0 -1.845321 -0.727448 -0.062560 6 6 0 -1.846494 0.725678 0.062747 7 1 0 -0.671988 2.498913 0.184663 8 1 0 -0.668861 -2.499357 -0.185667 9 1 0 -2.812128 -1.223810 -0.128145 10 1 0 -2.813544 1.221068 0.127271 11 6 0 1.746040 -1.468914 0.123314 12 1 0 2.730983 -1.037459 0.220305 13 1 0 1.757898 -2.548474 0.131335 14 6 0 1.744467 1.470359 -0.122858 15 1 0 1.755375 2.549919 -0.134452 16 1 0 2.729562 1.039505 -0.220017 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2092618 2.3566304 1.3654621 Standard basis: VSTO-6G (5D, 7F) There are 40 symmetry adapted cartesian basis functions of A symmetry. There are 40 symmetry adapted basis functions of A symmetry. 40 basis functions, 240 primitive gaussians, 40 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 186.6825965325 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= 40 RedAO= F EigKep= 0.00D+00 NBF= 40 NBsUse= 40 1.00D-04 EigRej= 0.00D+00 NBFU= 40 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Exercise 2\endo_extra_work\xylylene_minimisation_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000020 -0.000013 0.000101 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898175. 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) = 0.873009236966E-01 A.U. after 12 cycles NFock= 11 Conv=0.61D-08 -V/T= 1.0035 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 -0.000223277 -0.000007354 0.000072739 2 6 0.000094618 -0.000402374 -0.000161805 3 6 0.000179039 0.000426187 -0.000047696 4 6 0.000048934 0.000031008 0.000074617 5 6 -0.000066225 0.000125311 0.000037398 6 6 0.000164108 -0.000146572 -0.000004193 7 1 0.000068098 0.000045731 -0.000003987 8 1 -0.000020230 -0.000050838 -0.000049031 9 1 0.000036730 -0.000034445 -0.000013108 10 1 -0.000067957 0.000029372 -0.000035179 11 6 -0.000036872 -0.000030704 0.000204587 12 1 -0.000038243 -0.000120350 -0.000001679 13 1 -0.000088165 -0.000002889 -0.000096075 14 6 -0.000145320 -0.000027933 0.000147023 15 1 -0.000023440 0.000067295 -0.000044980 16 1 0.000118205 0.000098555 -0.000078631 ------------------------------------------------------------------- Cartesian Forces: Max 0.000426187 RMS 0.000123002 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000244611 RMS 0.000072430 Search for a local minimum. Step number 13 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 13 DE= -1.00D-05 DEPred=-9.80D-06 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 9.68D-02 DXNew= 4.4139D+00 2.9031D-01 Trust test= 1.02D+00 RLast= 9.68D-02 DXMaxT set to 2.62D+00 ITU= 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00049 0.00866 0.00996 0.01257 0.01393 Eigenvalues --- 0.01503 0.01801 0.02236 0.02496 0.02569 Eigenvalues --- 0.02715 0.02970 0.03530 0.14865 0.15862 Eigenvalues --- 0.15993 0.16008 0.16026 0.16033 0.16142 Eigenvalues --- 0.16230 0.22023 0.22249 0.22948 0.24931 Eigenvalues --- 0.25316 0.28825 0.30836 0.31104 0.31275 Eigenvalues --- 0.31428 0.31731 0.33433 0.36755 0.37200 Eigenvalues --- 0.37245 0.37391 0.37496 0.50490 0.53879 Eigenvalues --- 0.69601 0.77428 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-9.96855689D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.33877 -0.10952 -0.23615 0.04871 -0.04181 Iteration 1 RMS(Cart)= 0.02159972 RMS(Int)= 0.00015354 Iteration 2 RMS(Cart)= 0.00018456 RMS(Int)= 0.00011101 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00011101 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78437 0.00006 0.00006 0.00017 0.00019 2.78455 R2 2.54522 -0.00005 -0.00001 -0.00016 -0.00010 2.54512 R3 2.05981 -0.00007 0.00020 -0.00023 -0.00004 2.05978 R4 2.80988 0.00021 -0.00068 0.00112 0.00033 2.81021 R5 2.53861 -0.00015 0.00005 0.00018 0.00023 2.53884 R6 2.78489 -0.00004 -0.00012 0.00003 -0.00015 2.78474 R7 2.53859 -0.00019 0.00037 -0.00022 0.00015 2.53874 R8 2.54498 0.00003 0.00005 0.00004 0.00015 2.54513 R9 2.05973 -0.00006 0.00016 -0.00016 0.00000 2.05973 R10 2.75620 0.00011 -0.00029 -0.00023 -0.00042 2.75579 R11 2.05745 -0.00005 0.00010 -0.00024 -0.00014 2.05731 R12 2.05690 0.00007 0.00014 0.00018 0.00032 2.05723 R13 2.04027 0.00007 -0.00001 0.00025 0.00024 2.04051 R14 2.04025 -0.00005 0.00012 -0.00015 -0.00003 2.04022 R15 2.04029 -0.00005 0.00002 -0.00010 -0.00008 2.04021 R16 2.04011 0.00011 -0.00002 0.00040 0.00038 2.04049 A1 2.13004 -0.00004 0.00083 0.00006 0.00062 2.13067 A2 2.03157 -0.00002 -0.00030 -0.00020 -0.00038 2.03119 A3 2.12152 0.00006 -0.00048 0.00014 -0.00022 2.12129 A4 2.04214 -0.00004 0.00134 -0.00026 0.00064 2.04278 A5 2.09866 0.00011 -0.00173 0.00046 -0.00106 2.09760 A6 2.14230 -0.00006 0.00044 -0.00020 0.00046 2.14276 A7 2.04147 0.00006 0.00139 0.00035 0.00129 2.04276 A8 2.14353 -0.00024 0.00030 -0.00105 -0.00053 2.14301 A9 2.09809 0.00019 -0.00167 0.00071 -0.00073 2.09736 A10 2.12996 -0.00004 0.00097 -0.00002 0.00067 2.13063 A11 2.03134 0.00001 -0.00037 0.00007 -0.00016 2.03118 A12 2.12184 0.00003 -0.00059 -0.00005 -0.00050 2.12135 A13 2.10616 -0.00001 0.00005 -0.00006 -0.00012 2.10604 A14 2.12972 -0.00001 -0.00045 0.00009 -0.00030 2.12942 A15 2.04730 0.00002 0.00040 -0.00003 0.00042 2.04772 A16 2.10550 0.00008 0.00010 0.00050 0.00050 2.10600 A17 2.12974 -0.00002 -0.00021 0.00001 -0.00015 2.12959 A18 2.04795 -0.00006 0.00011 -0.00051 -0.00035 2.04760 A19 2.15959 -0.00011 0.00010 -0.00060 -0.00051 2.15908 A20 2.15336 0.00000 0.00012 -0.00002 0.00010 2.15346 A21 1.97023 0.00011 -0.00021 0.00061 0.00040 1.97064 A22 2.15330 0.00000 0.00007 0.00004 0.00010 2.15340 A23 2.15967 -0.00011 0.00008 -0.00056 -0.00048 2.15919 A24 1.97020 0.00011 -0.00015 0.00055 0.00039 1.97059 D1 -0.11650 0.00003 0.01631 0.00358 0.01992 -0.09658 D2 3.01165 0.00003 0.01914 0.00370 0.02286 3.03451 D3 3.03607 0.00000 0.01369 0.00400 0.01771 3.05378 D4 -0.11896 0.00000 0.01652 0.00412 0.02065 -0.09832 D5 0.00911 -0.00001 0.00005 -0.00101 -0.00095 0.00817 D6 -3.13052 -0.00003 -0.00093 -0.00073 -0.00166 -3.13218 D7 3.13917 0.00002 0.00282 -0.00145 0.00138 3.14055 D8 -0.00046 0.00000 0.00183 -0.00117 0.00067 0.00020 D9 0.16410 -0.00002 -0.02490 -0.00428 -0.02917 0.13493 D10 -2.96297 -0.00003 -0.02649 -0.00537 -0.03185 -2.99483 D11 -2.96368 -0.00002 -0.02777 -0.00441 -0.03218 -2.99586 D12 0.19243 -0.00003 -0.02936 -0.00550 -0.03486 0.15757 D13 0.01452 0.00004 -0.00265 0.00098 -0.00166 0.01286 D14 -3.11998 -0.00007 -0.00282 -0.00255 -0.00536 -3.12534 D15 -3.14131 0.00004 0.00036 0.00111 0.00145 -3.13986 D16 0.00737 -0.00007 0.00019 -0.00242 -0.00225 0.00513 D17 -0.11626 0.00001 0.01883 0.00275 0.02159 -0.09466 D18 3.03491 0.00003 0.01789 0.00242 0.02033 3.05524 D19 3.01122 0.00001 0.02040 0.00379 0.02420 3.03542 D20 -0.12080 0.00003 0.01946 0.00346 0.02293 -0.09787 D21 0.00656 0.00000 -0.00177 0.00032 -0.00146 0.00510 D22 -3.13745 -0.00009 -0.00002 -0.00305 -0.00308 -3.14053 D23 -3.12006 -0.00001 -0.00345 -0.00079 -0.00424 -3.12430 D24 0.01911 -0.00010 -0.00170 -0.00416 -0.00586 0.01325 D25 0.00892 0.00000 -0.00253 -0.00020 -0.00272 0.00619 D26 -3.13184 0.00001 -0.00204 -0.00050 -0.00255 -3.13439 D27 3.14044 -0.00001 -0.00155 0.00015 -0.00139 3.13905 D28 -0.00032 0.00000 -0.00106 -0.00016 -0.00121 -0.00153 D29 0.04860 0.00000 -0.00757 -0.00075 -0.00832 0.04028 D30 -3.09486 0.00002 -0.00664 -0.00102 -0.00764 -3.10251 D31 -3.09379 -0.00001 -0.00804 -0.00046 -0.00849 -3.10228 D32 0.04593 0.00001 -0.00710 -0.00072 -0.00781 0.03812 Item Value Threshold Converged? Maximum Force 0.000245 0.000450 YES RMS Force 0.000072 0.000300 YES Maximum Displacement 0.076900 0.001800 NO RMS Displacement 0.021598 0.001200 NO Predicted change in Energy=-4.989462D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.237890 -2.435091 0.539841 2 6 0 -1.765514 -2.465266 0.490181 3 6 0 -1.061457 -1.155504 0.507332 4 6 0 -1.883220 0.043745 0.748308 5 6 0 -3.225662 -0.015555 0.839238 6 6 0 -3.924540 -1.288745 0.708123 7 1 0 -3.745539 -3.394596 0.441284 8 1 0 -1.346506 0.987790 0.841767 9 1 0 -3.832167 0.872124 1.010734 10 1 0 -5.012056 -1.268700 0.753282 11 6 0 0.260944 -1.037708 0.301869 12 1 0 0.913678 -1.875026 0.104921 13 1 0 0.781993 -0.092193 0.313119 14 6 0 -1.115131 -3.639959 0.444590 15 1 0 -1.616171 -4.596181 0.430199 16 1 0 -0.039259 -3.728822 0.421554 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473521 0.000000 3 C 2.524927 1.487100 0.000000 4 C 2.832528 2.524999 1.473621 0.000000 5 C 2.438020 2.873144 2.468487 1.346824 0.000000 6 C 1.346817 2.468419 2.873206 2.438059 1.458299 7 H 1.089987 2.187817 3.496025 3.922331 3.441883 8 H 3.922321 3.496108 2.187878 1.089962 2.130243 9 H 3.393019 3.959823 3.470089 2.133887 1.088684 10 H 2.133938 3.470018 3.959866 3.392957 2.183796 11 C 3.775069 2.485944 1.343442 2.442598 3.672871 12 H 4.211691 2.770357 2.140282 3.452284 4.596846 13 H 4.658329 3.486061 2.136974 2.703928 4.042768 14 C 2.442721 1.343496 2.485826 3.775166 4.212647 15 H 2.704127 2.136984 3.485960 4.658478 4.872362 16 H 3.452386 2.140383 2.770237 4.211795 4.910802 6 7 8 9 10 6 C 0.000000 7 H 2.130223 0.000000 8 H 3.441908 5.012090 0.000000 9 H 2.183909 4.305424 2.494081 0.000000 10 H 1.088638 2.494161 4.305326 2.457956 0.000000 11 C 4.212641 4.650405 2.641595 4.572035 5.297326 12 H 4.910798 4.912284 3.721168 5.557911 5.991855 13 H 4.872291 5.605429 2.444655 4.765191 5.928652 14 C 3.672933 2.641830 4.650520 5.297329 4.572110 15 H 4.042888 2.445024 5.605608 5.928745 4.765349 16 H 4.596902 3.721372 4.912423 5.991827 5.557963 11 12 13 14 15 11 C 0.000000 12 H 1.079793 0.000000 13 H 1.079637 1.799773 0.000000 14 C 2.947145 2.710429 4.025295 0.000000 15 H 4.025265 3.729695 5.103999 1.079634 0.000000 16 H 2.710450 2.108294 3.729783 1.079781 1.799733 16 16 H 0.000000 Stoichiometry C8H8 Framework group C1[X(C8H8)] Deg. of freedom 42 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 -0.688576 1.414160 0.077192 2 6 0 0.620843 0.743557 -0.006328 3 6 0 0.620895 -0.743493 0.005957 4 6 0 -0.688657 -1.414200 -0.076403 5 6 0 -1.846865 -0.727264 -0.051700 6 6 0 -1.846849 0.727389 0.051352 7 1 0 -0.671914 2.501386 0.152911 8 1 0 -0.672037 -2.501499 -0.150720 9 1 0 -2.813882 -1.224418 -0.105989 10 1 0 -2.813896 1.224512 0.104459 11 6 0 1.746852 -1.470155 0.100933 12 1 0 2.733562 -1.038746 0.179938 13 1 0 1.758220 -2.549696 0.109790 14 6 0 1.746983 1.470053 -0.101158 15 1 0 1.758518 2.549594 -0.109422 16 1 0 2.733667 1.038589 -0.180037 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2117682 2.3564077 1.3636652 Standard basis: VSTO-6G (5D, 7F) There are 40 symmetry adapted cartesian basis functions of A symmetry. There are 40 symmetry adapted basis functions of A symmetry. 40 basis functions, 240 primitive gaussians, 40 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 186.6756201758 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= 40 RedAO= F EigKep= 0.00D+00 NBF= 40 NBsUse= 40 1.00D-04 EigRej= 0.00D+00 NBFU= 40 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Exercise 2\endo_extra_work\xylylene_minimisation_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000021 -0.000002 0.000272 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898175. 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) = 0.872954290907E-01 A.U. after 11 cycles NFock= 10 Conv=0.95D-08 -V/T= 1.0035 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 -0.000076347 0.000006812 0.000061800 2 6 -0.000014135 -0.000318182 -0.000110599 3 6 0.000156859 0.000279039 -0.000004290 4 6 -0.000050209 -0.000011853 0.000026942 5 6 0.000119558 0.000118478 0.000019518 6 6 -0.000013545 -0.000133083 0.000010483 7 1 0.000038437 0.000025026 0.000016645 8 1 -0.000000417 -0.000040197 -0.000000251 9 1 -0.000007967 -0.000016510 -0.000017185 10 1 -0.000011294 0.000006145 -0.000034072 11 6 -0.000034462 -0.000026613 0.000009493 12 1 -0.000016773 -0.000061004 0.000026099 13 1 -0.000058029 -0.000029883 -0.000001477 14 6 -0.000060098 0.000079569 -0.000031719 15 1 -0.000008076 0.000061828 0.000024983 16 1 0.000036499 0.000060429 0.000003634 ------------------------------------------------------------------- Cartesian Forces: Max 0.000318182 RMS 0.000080791 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000191696 RMS 0.000052310 Search for a local minimum. Step number 14 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 13 14 DE= -5.49D-06 DEPred=-4.99D-06 R= 1.10D+00 TightC=F SS= 1.41D+00 RLast= 9.03D-02 DXNew= 4.4139D+00 2.7102D-01 Trust test= 1.10D+00 RLast= 9.03D-02 DXMaxT set to 2.62D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00034 0.00864 0.00992 0.01253 0.01387 Eigenvalues --- 0.01503 0.01822 0.02289 0.02515 0.02599 Eigenvalues --- 0.02749 0.02988 0.03709 0.14417 0.15764 Eigenvalues --- 0.15978 0.16012 0.16027 0.16043 0.16166 Eigenvalues --- 0.16252 0.21919 0.22252 0.22808 0.24222 Eigenvalues --- 0.25181 0.28829 0.30886 0.31014 0.31265 Eigenvalues --- 0.31472 0.31755 0.33720 0.36611 0.37098 Eigenvalues --- 0.37252 0.37293 0.37576 0.50571 0.54140 Eigenvalues --- 0.68360 0.76952 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda=-4.60911444D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.45428 -0.07656 -0.33214 -0.06445 0.01886 Iteration 1 RMS(Cart)= 0.02204015 RMS(Int)= 0.00012696 Iteration 2 RMS(Cart)= 0.00019186 RMS(Int)= 0.00006482 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00006482 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78455 0.00000 0.00020 -0.00006 0.00011 2.78466 R2 2.54512 -0.00003 -0.00007 -0.00012 -0.00015 2.54497 R3 2.05978 -0.00004 0.00004 -0.00007 -0.00003 2.05975 R4 2.81021 0.00010 -0.00010 0.00045 0.00028 2.81049 R5 2.53884 -0.00019 0.00005 -0.00004 0.00001 2.53885 R6 2.78474 -0.00005 0.00006 -0.00045 -0.00043 2.78431 R7 2.53874 -0.00012 0.00029 -0.00015 0.00014 2.53888 R8 2.54513 -0.00004 0.00018 -0.00023 -0.00002 2.54510 R9 2.05973 -0.00004 0.00004 -0.00009 -0.00005 2.05968 R10 2.75579 0.00014 -0.00044 0.00047 0.00010 2.75588 R11 2.05731 -0.00001 -0.00006 -0.00001 -0.00007 2.05725 R12 2.05723 0.00001 0.00031 -0.00008 0.00023 2.05746 R13 2.04051 0.00003 0.00017 0.00006 0.00023 2.04074 R14 2.04022 -0.00005 0.00007 -0.00020 -0.00013 2.04009 R15 2.04021 -0.00005 -0.00005 -0.00013 -0.00018 2.04003 R16 2.04049 0.00003 0.00027 0.00004 0.00030 2.04079 A1 2.13067 -0.00003 0.00064 0.00001 0.00050 2.13116 A2 2.03119 -0.00001 -0.00043 0.00003 -0.00033 2.03087 A3 2.12129 0.00004 -0.00019 -0.00003 -0.00015 2.12114 A4 2.04278 0.00001 0.00062 0.00028 0.00064 2.04341 A5 2.09760 0.00011 -0.00116 0.00032 -0.00071 2.09689 A6 2.14276 -0.00012 0.00056 -0.00060 0.00008 2.14285 A7 2.04276 0.00001 0.00128 0.00006 0.00107 2.04383 A8 2.14301 -0.00016 -0.00034 -0.00037 -0.00058 2.14243 A9 2.09736 0.00014 -0.00091 0.00032 -0.00046 2.09690 A10 2.13063 -0.00002 0.00063 0.00011 0.00058 2.13121 A11 2.03118 -0.00001 -0.00021 -0.00016 -0.00030 2.03088 A12 2.12135 0.00003 -0.00041 0.00006 -0.00027 2.12108 A13 2.10604 0.00001 -0.00016 0.00016 -0.00007 2.10598 A14 2.12942 0.00001 -0.00040 0.00017 -0.00021 2.12922 A15 2.04772 -0.00002 0.00056 -0.00032 0.00027 2.04799 A16 2.10600 0.00001 0.00044 -0.00011 0.00028 2.10627 A17 2.12959 0.00000 -0.00018 0.00000 -0.00015 2.12943 A18 2.04760 -0.00001 -0.00026 0.00011 -0.00012 2.04748 A19 2.15908 -0.00005 -0.00041 -0.00005 -0.00046 2.15862 A20 2.15346 -0.00001 0.00012 -0.00012 0.00000 2.15346 A21 1.97064 0.00006 0.00030 0.00016 0.00046 1.97110 A22 2.15340 -0.00001 0.00010 -0.00004 0.00005 2.15345 A23 2.15919 -0.00006 -0.00044 -0.00012 -0.00056 2.15863 A24 1.97059 0.00007 0.00035 0.00016 0.00051 1.97110 D1 -0.09658 0.00003 0.01740 0.00419 0.02160 -0.07498 D2 3.03451 0.00001 0.01908 0.00419 0.02327 3.05778 D3 3.05378 0.00002 0.01562 0.00337 0.01899 3.07277 D4 -0.09832 0.00000 0.01730 0.00336 0.02066 -0.07766 D5 0.00817 -0.00002 -0.00054 -0.00137 -0.00191 0.00625 D6 -3.13218 -0.00003 -0.00092 -0.00182 -0.00274 -3.13492 D7 3.14055 0.00000 0.00134 -0.00050 0.00084 3.14138 D8 0.00020 -0.00001 0.00096 -0.00095 0.00001 0.00021 D9 0.13493 -0.00002 -0.02589 -0.00449 -0.03037 0.10456 D10 -2.99483 -0.00003 -0.02862 -0.00509 -0.03370 -3.02853 D11 -2.99586 0.00000 -0.02760 -0.00449 -0.03209 -3.02795 D12 0.15757 -0.00001 -0.03033 -0.00509 -0.03542 0.12215 D13 0.01286 -0.00001 -0.00164 -0.00126 -0.00290 0.00996 D14 -3.12534 0.00001 -0.00287 0.00008 -0.00278 -3.12812 D15 -3.13986 -0.00003 0.00014 -0.00126 -0.00113 -3.14099 D16 0.00513 -0.00001 -0.00109 0.00008 -0.00101 0.00411 D17 -0.09466 0.00000 0.01939 0.00229 0.02169 -0.07297 D18 3.05524 0.00000 0.01843 0.00160 0.02003 3.07527 D19 3.03542 0.00001 0.02205 0.00287 0.02493 3.06035 D20 -0.09787 0.00001 0.02109 0.00218 0.02327 -0.07460 D21 0.00510 -0.00002 -0.00211 -0.00001 -0.00213 0.00297 D22 -3.14053 0.00000 -0.00131 0.00045 -0.00087 -3.14140 D23 -3.12430 -0.00003 -0.00495 -0.00063 -0.00557 -3.12987 D24 0.01325 -0.00001 -0.00415 -0.00017 -0.00431 0.00895 D25 0.00619 0.00002 -0.00265 0.00061 -0.00203 0.00416 D26 -3.13439 0.00002 -0.00321 0.00102 -0.00219 -3.13658 D27 3.13905 0.00001 -0.00163 0.00133 -0.00029 3.13877 D28 -0.00153 0.00001 -0.00219 0.00174 -0.00045 -0.00198 D29 0.04028 0.00000 -0.00744 -0.00114 -0.00859 0.03169 D30 -3.10251 0.00001 -0.00708 -0.00072 -0.00780 -3.11031 D31 -3.10228 -0.00001 -0.00691 -0.00153 -0.00844 -3.11072 D32 0.03812 0.00001 -0.00654 -0.00111 -0.00765 0.03047 Item Value Threshold Converged? Maximum Force 0.000192 0.000450 YES RMS Force 0.000052 0.000300 YES Maximum Displacement 0.078412 0.001800 NO RMS Displacement 0.022040 0.001200 NO Predicted change in Energy=-2.426897D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.237700 -2.436565 0.556373 2 6 0 -1.765986 -2.464986 0.487902 3 6 0 -1.061851 -1.155147 0.508492 4 6 0 -1.885226 0.046149 0.731725 5 6 0 -3.227212 -0.013648 0.828664 6 6 0 -3.924655 -1.289766 0.719637 7 1 0 -3.744692 -3.397884 0.473525 8 1 0 -1.349838 0.992417 0.808496 9 1 0 -3.834147 0.875767 0.989050 10 1 0 -5.011792 -1.271334 0.776130 11 6 0 0.264033 -1.039722 0.324776 12 1 0 0.919252 -1.879419 0.146415 13 1 0 0.785496 -0.094539 0.337848 14 6 0 -1.116260 -3.639037 0.421134 15 1 0 -1.617282 -4.595136 0.405070 16 1 0 -0.040638 -3.726837 0.381106 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473581 0.000000 3 C 2.525599 1.487249 0.000000 4 C 2.832632 2.525761 1.473394 0.000000 5 C 2.438191 2.874084 2.468667 1.346811 0.000000 6 C 1.346740 2.468744 2.873735 2.438049 1.458351 7 H 1.089971 2.187643 3.496960 3.922453 3.441941 8 H 3.922437 3.497085 2.187457 1.089935 2.130049 9 H 3.393302 3.960943 3.470039 2.133724 1.088647 10 H 2.133883 3.470322 3.960703 3.393103 2.183863 11 C 3.777160 2.485752 1.343518 2.442137 3.673625 12 H 4.214111 2.769477 2.140196 3.451882 4.597796 13 H 4.660359 3.485913 2.136983 2.703273 4.043423 14 C 2.442282 1.343502 2.486021 3.777349 4.214931 15 H 2.703345 2.136939 3.486076 4.660474 4.874560 16 H 3.452061 2.140209 2.769962 4.214363 4.913484 6 7 8 9 10 6 C 0.000000 7 H 2.130051 0.000000 8 H 3.441793 5.012212 0.000000 9 H 2.184103 4.305561 2.493591 0.000000 10 H 1.088760 2.493857 4.305290 2.458094 0.000000 11 C 4.214681 4.653270 2.639726 4.572246 5.300159 12 H 4.913218 4.915802 3.719484 5.558406 5.995297 13 H 4.874407 5.608305 2.441850 4.765150 5.931735 14 C 3.673590 2.639991 4.653491 5.300273 4.572440 15 H 4.043314 2.442124 5.608478 5.931804 4.765295 16 H 4.597771 3.719780 4.916099 5.995353 5.558588 11 12 13 14 15 11 C 0.000000 12 H 1.079914 0.000000 13 H 1.079567 1.800092 0.000000 14 C 2.944644 2.704632 4.023316 0.000000 15 H 4.023277 3.725054 5.102277 1.079540 0.000000 16 H 2.704918 2.095095 3.725313 1.079941 1.800090 16 16 H 0.000000 Stoichiometry C8H8 Framework group C1[X(C8H8)] Deg. of freedom 42 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 -0.689141 1.415159 0.059988 2 6 0 0.620882 0.743503 -0.004489 3 6 0 0.620397 -0.743715 0.005038 4 6 0 -0.689643 -1.414973 -0.058982 5 6 0 -1.847799 -0.727780 -0.040516 6 6 0 -1.847421 0.728369 0.039609 7 1 0 -0.672658 2.503384 0.119428 8 1 0 -0.673511 -2.503298 -0.115963 9 1 0 -2.814837 -1.225936 -0.083293 10 1 0 -2.814575 1.226649 0.081180 11 6 0 1.748009 -1.470479 0.078145 12 1 0 2.736002 -1.038621 0.138007 13 1 0 1.759557 -2.549959 0.085610 14 6 0 1.748588 1.469990 -0.078606 15 1 0 1.760402 2.549442 -0.085681 16 1 0 2.736386 1.037892 -0.140410 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2141609 2.3562895 1.3622723 Standard basis: VSTO-6G (5D, 7F) There are 40 symmetry adapted cartesian basis functions of A symmetry. There are 40 symmetry adapted basis functions of A symmetry. 40 basis functions, 240 primitive gaussians, 40 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 186.6731007901 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= 40 RedAO= F EigKep= 0.00D+00 NBF= 40 NBsUse= 40 1.00D-04 EigRej= 0.00D+00 NBFU= 40 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Exercise 2\endo_extra_work\xylylene_minimisation_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000021 0.000000 0.000070 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898175. 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) = 0.872926030403E-01 A.U. after 12 cycles NFock= 11 Conv=0.65D-08 -V/T= 1.0035 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 0.000046929 0.000007208 -0.000035375 2 6 -0.000134085 -0.000155570 0.000002168 3 6 0.000193680 0.000068152 -0.000007813 4 6 -0.000112679 0.000017031 -0.000017909 5 6 0.000087992 -0.000000190 0.000010334 6 6 -0.000084275 0.000027817 0.000013807 7 1 0.000012513 0.000006965 0.000033022 8 1 0.000008329 0.000005378 0.000024809 9 1 -0.000041113 -0.000020507 -0.000020249 10 1 0.000040878 0.000006683 -0.000005487 11 6 -0.000015987 -0.000043658 0.000009478 12 1 -0.000007984 0.000001820 -0.000013795 13 1 -0.000022879 -0.000025137 0.000010396 14 6 0.000046249 0.000071289 0.000027629 15 1 0.000000042 0.000022969 -0.000006208 16 1 -0.000017610 0.000009750 -0.000024808 ------------------------------------------------------------------- Cartesian Forces: Max 0.000193680 RMS 0.000053376 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000105927 RMS 0.000030043 Search for a local minimum. Step number 15 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 11 12 13 14 15 DE= -2.83D-06 DEPred=-2.43D-06 R= 1.16D+00 TightC=F SS= 1.41D+00 RLast= 9.24D-02 DXNew= 4.4139D+00 2.7718D-01 Trust test= 1.16D+00 RLast= 9.24D-02 DXMaxT set to 2.62D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00022 0.00886 0.00986 0.01252 0.01389 Eigenvalues --- 0.01503 0.01848 0.02236 0.02519 0.02619 Eigenvalues --- 0.02797 0.02987 0.03814 0.14603 0.15716 Eigenvalues --- 0.15977 0.16012 0.16032 0.16046 0.16184 Eigenvalues --- 0.16282 0.21967 0.22250 0.22710 0.23674 Eigenvalues --- 0.25309 0.28543 0.30910 0.31018 0.31285 Eigenvalues --- 0.31530 0.31717 0.34394 0.36722 0.37149 Eigenvalues --- 0.37248 0.37295 0.37680 0.50617 0.54149 Eigenvalues --- 0.68207 0.76760 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 11 RFO step: Lambda=-1.57501674D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.13038 0.20448 -0.26683 -0.08364 0.01561 Iteration 1 RMS(Cart)= 0.01392483 RMS(Int)= 0.00006055 Iteration 2 RMS(Cart)= 0.00007639 RMS(Int)= 0.00004230 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004230 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78466 -0.00004 0.00007 -0.00014 -0.00009 2.78457 R2 2.54497 0.00002 -0.00005 0.00003 0.00000 2.54497 R3 2.05975 -0.00001 -0.00002 0.00003 0.00001 2.05975 R4 2.81049 0.00006 0.00013 0.00008 0.00017 2.81067 R5 2.53885 -0.00008 0.00007 -0.00006 0.00000 2.53885 R6 2.78431 0.00007 -0.00004 0.00010 0.00004 2.78435 R7 2.53888 -0.00005 0.00009 0.00001 0.00011 2.53899 R8 2.54510 -0.00002 0.00006 -0.00008 0.00001 2.54511 R9 2.05968 0.00001 0.00000 0.00006 0.00006 2.05974 R10 2.75588 -0.00001 -0.00019 -0.00003 -0.00017 2.75571 R11 2.05725 0.00000 -0.00006 0.00006 -0.00001 2.05724 R12 2.05746 -0.00004 0.00015 -0.00015 0.00000 2.05746 R13 2.04074 0.00000 0.00012 -0.00003 0.00009 2.04084 R14 2.04009 -0.00003 -0.00002 -0.00008 -0.00010 2.03999 R15 2.04003 -0.00002 -0.00006 -0.00005 -0.00010 2.03993 R16 2.04079 -0.00002 0.00018 -0.00009 0.00010 2.04089 A1 2.13116 0.00001 0.00033 0.00013 0.00035 2.13152 A2 2.03087 -0.00001 -0.00022 -0.00003 -0.00020 2.03067 A3 2.12114 0.00000 -0.00010 -0.00010 -0.00015 2.12099 A4 2.04341 0.00003 0.00032 0.00023 0.00038 2.04379 A5 2.09689 0.00008 -0.00051 0.00018 -0.00024 2.09665 A6 2.14285 -0.00011 0.00020 -0.00041 -0.00012 2.14273 A7 2.04383 -0.00005 0.00064 -0.00013 0.00034 2.04417 A8 2.14243 -0.00005 -0.00029 -0.00002 -0.00022 2.14221 A9 2.09690 0.00010 -0.00034 0.00015 -0.00011 2.09679 A10 2.13121 0.00000 0.00032 0.00011 0.00033 2.13154 A11 2.03088 0.00000 -0.00009 -0.00008 -0.00013 2.03075 A12 2.12108 0.00000 -0.00022 -0.00002 -0.00020 2.12088 A13 2.10598 0.00003 -0.00007 0.00013 0.00002 2.10600 A14 2.12922 0.00003 -0.00015 0.00023 0.00010 2.12932 A15 2.04799 -0.00006 0.00021 -0.00036 -0.00013 2.04787 A16 2.10627 -0.00001 0.00024 -0.00014 0.00006 2.10633 A17 2.12943 0.00001 -0.00008 0.00006 0.00000 2.12943 A18 2.04748 0.00000 -0.00016 0.00009 -0.00006 2.04742 A19 2.15862 0.00000 -0.00026 0.00012 -0.00014 2.15848 A20 2.15346 -0.00001 0.00004 -0.00007 -0.00003 2.15343 A21 1.97110 0.00001 0.00022 -0.00005 0.00017 1.97127 A22 2.15345 -0.00001 0.00005 -0.00006 -0.00001 2.15344 A23 2.15863 0.00000 -0.00027 0.00008 -0.00019 2.15844 A24 1.97110 0.00001 0.00023 -0.00003 0.00020 1.97130 D1 -0.07498 0.00001 0.01049 0.00310 0.01359 -0.06138 D2 3.05778 0.00001 0.01153 0.00362 0.01515 3.07294 D3 3.07277 0.00002 0.00944 0.00349 0.01293 3.08570 D4 -0.07766 0.00002 0.01048 0.00401 0.01449 -0.06317 D5 0.00625 -0.00001 -0.00062 -0.00050 -0.00112 0.00514 D6 -3.13492 0.00000 -0.00089 -0.00018 -0.00107 -3.13599 D7 3.14138 -0.00001 0.00048 -0.00091 -0.00042 3.14096 D8 0.00021 -0.00001 0.00021 -0.00059 -0.00038 -0.00017 D9 0.10456 -0.00001 -0.01517 -0.00370 -0.01886 0.08569 D10 -3.02853 -0.00001 -0.01677 -0.00381 -0.02058 -3.04911 D11 -3.02795 -0.00001 -0.01623 -0.00424 -0.02047 -3.04842 D12 0.12215 -0.00001 -0.01784 -0.00435 -0.02218 0.09996 D13 0.00996 0.00001 -0.00097 -0.00056 -0.00153 0.00843 D14 -3.12812 -0.00002 -0.00204 -0.00088 -0.00292 -3.13104 D15 -3.14099 0.00001 0.00013 0.00000 0.00012 -3.14086 D16 0.00411 -0.00002 -0.00094 -0.00033 -0.00126 0.00285 D17 -0.07297 0.00000 0.01108 0.00191 0.01300 -0.05997 D18 3.07527 -0.00001 0.01042 0.00160 0.01202 3.08729 D19 3.06035 0.00000 0.01264 0.00202 0.01466 3.07501 D20 -0.07460 -0.00001 0.01198 0.00171 0.01369 -0.06091 D21 0.00297 0.00001 -0.00098 0.00043 -0.00055 0.00242 D22 -3.14140 0.00001 -0.00103 0.00072 -0.00031 3.14147 D23 -3.12987 0.00001 -0.00264 0.00032 -0.00231 -3.13218 D24 0.00895 0.00001 -0.00269 0.00061 -0.00207 0.00687 D25 0.00416 0.00001 -0.00125 0.00075 -0.00050 0.00366 D26 -3.13658 0.00001 -0.00142 0.00074 -0.00068 -3.13726 D27 3.13877 0.00001 -0.00056 0.00107 0.00052 3.13929 D28 -0.00198 0.00002 -0.00072 0.00107 0.00034 -0.00163 D29 0.03169 0.00000 -0.00435 -0.00153 -0.00589 0.02580 D30 -3.11031 0.00000 -0.00409 -0.00184 -0.00593 -3.11624 D31 -3.11072 -0.00001 -0.00420 -0.00152 -0.00572 -3.11643 D32 0.03047 -0.00001 -0.00393 -0.00183 -0.00576 0.02471 Item Value Threshold Converged? Maximum Force 0.000106 0.000450 YES RMS Force 0.000030 0.000300 YES Maximum Displacement 0.049077 0.001800 NO RMS Displacement 0.013924 0.001200 NO Predicted change in Energy=-8.329288D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.237363 -2.437367 0.566834 2 6 0 -1.766256 -2.464839 0.486932 3 6 0 -1.061884 -1.155056 0.509631 4 6 0 -1.886449 0.047479 0.721632 5 6 0 -3.228211 -0.012573 0.821536 6 6 0 -3.924637 -1.290263 0.726566 7 1 0 -3.743812 -3.399850 0.494856 8 1 0 -1.351946 0.995036 0.788466 9 1 0 -3.835771 0.877767 0.974222 10 1 0 -5.011377 -1.272766 0.790499 11 6 0 0.265962 -1.041057 0.339276 12 1 0 0.922514 -1.881983 0.171632 13 1 0 0.787696 -0.096103 0.353700 14 6 0 -1.117052 -3.638332 0.406632 15 1 0 -1.618099 -4.594324 0.388794 16 1 0 -0.041813 -3.725456 0.355136 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473532 0.000000 3 C 2.525926 1.487342 0.000000 4 C 2.832559 2.526118 1.473413 0.000000 5 C 2.438152 2.874523 2.468912 1.346815 0.000000 6 C 1.346740 2.468940 2.874143 2.437988 1.458259 7 H 1.089975 2.187473 3.497436 3.922411 3.441833 8 H 3.922411 3.497615 2.187415 1.089966 2.129963 9 H 3.393254 3.961484 3.470254 2.133784 1.088644 10 H 2.133881 3.470447 3.961217 3.393075 2.183742 11 C 3.778194 2.485732 1.343574 2.442126 3.674180 12 H 4.215354 2.769226 2.140210 3.451898 4.598433 13 H 4.661335 3.485875 2.136970 2.703154 4.043928 14 C 2.442069 1.343503 2.486023 3.778412 4.216073 15 H 2.702994 2.136888 3.486050 4.661452 4.875671 16 H 3.451888 2.140147 2.769723 4.215690 4.914892 6 7 8 9 10 6 C 0.000000 7 H 2.129964 0.000000 8 H 3.441680 5.012211 0.000000 9 H 2.183937 4.305376 2.493521 0.000000 10 H 1.088759 2.493715 4.305156 2.457762 0.000000 11 C 4.215829 4.654718 2.639142 4.572663 5.301659 12 H 4.914565 4.917620 3.718990 5.558924 5.997099 13 H 4.875564 5.609744 2.440834 4.765492 5.933344 14 C 3.674006 2.639038 4.655005 5.301768 4.572638 15 H 4.043640 2.440629 5.609949 5.933344 4.765338 16 H 4.598309 3.718916 4.918055 5.997253 5.558938 11 12 13 14 15 11 C 0.000000 12 H 1.079964 0.000000 13 H 1.079514 1.800192 0.000000 14 C 2.943315 2.701817 4.022219 0.000000 15 H 4.022170 3.722723 5.101281 1.079485 0.000000 16 H 2.702031 2.088538 3.722940 1.079992 1.800207 16 16 H 0.000000 Stoichiometry C8H8 Framework group C1[X(C8H8)] Deg. of freedom 42 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 -0.689496 1.415534 0.049120 2 6 0 0.620813 0.743521 -0.003659 3 6 0 0.620298 -0.743800 0.004153 4 6 0 -0.690126 -1.415347 -0.048368 5 6 0 -1.848283 -0.728069 -0.033108 6 6 0 -1.847818 0.728715 0.032454 7 1 0 -0.673183 2.504320 0.097333 8 1 0 -0.674284 -2.504199 -0.095010 9 1 0 -2.815453 -1.226579 -0.068005 10 1 0 -2.815006 1.227507 0.066367 11 6 0 1.748793 -1.470515 0.063941 12 1 0 2.737342 -1.038428 0.112861 13 1 0 1.760515 -2.549947 0.070317 14 6 0 1.749325 1.470000 -0.064411 15 1 0 1.761285 2.549404 -0.070007 16 1 0 2.737742 1.037687 -0.114592 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2155754 2.3560461 1.3615562 Standard basis: VSTO-6G (5D, 7F) There are 40 symmetry adapted cartesian basis functions of A symmetry. There are 40 symmetry adapted basis functions of A symmetry. 40 basis functions, 240 primitive gaussians, 40 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 186.6713433890 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= 40 RedAO= F EigKep= 0.00D+00 NBF= 40 NBsUse= 40 1.00D-04 EigRej= 0.00D+00 NBFU= 40 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Exercise 2\endo_extra_work\xylylene_minimisation_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000008 -0.000001 0.000008 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898175. 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) = 0.872916023983E-01 A.U. after 10 cycles NFock= 9 Conv=0.83D-08 -V/T= 1.0035 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 0.000041527 0.000000744 0.000005889 2 6 -0.000125472 -0.000048378 0.000013630 3 6 0.000159930 0.000030523 0.000015448 4 6 -0.000082434 0.000006601 -0.000044366 5 6 0.000111467 0.000004951 0.000004241 6 6 -0.000091152 0.000002036 0.000010457 7 1 -0.000003503 0.000002216 0.000009694 8 1 0.000007275 0.000000901 0.000025315 9 1 -0.000028451 -0.000006982 -0.000011449 10 1 0.000034185 -0.000001717 -0.000009117 11 6 -0.000061814 -0.000036206 -0.000010108 12 1 -0.000005593 0.000022307 -0.000009233 13 1 -0.000002761 -0.000012253 0.000018599 14 6 0.000074414 0.000051584 -0.000030228 15 1 0.000001712 -0.000004858 0.000009225 16 1 -0.000029329 -0.000011470 0.000002003 ------------------------------------------------------------------- Cartesian Forces: Max 0.000159930 RMS 0.000044743 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000075797 RMS 0.000020121 Search for a local minimum. Step number 16 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 11 12 13 14 15 16 DE= -1.00D-06 DEPred=-8.33D-07 R= 1.20D+00 TightC=F SS= 1.41D+00 RLast= 5.80D-02 DXNew= 4.4139D+00 1.7392D-01 Trust test= 1.20D+00 RLast= 5.80D-02 DXMaxT set to 2.62D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00013 0.00882 0.00928 0.01251 0.01407 Eigenvalues --- 0.01503 0.01797 0.02188 0.02522 0.02692 Eigenvalues --- 0.02837 0.02990 0.04030 0.15150 0.15639 Eigenvalues --- 0.15962 0.16016 0.16032 0.16043 0.16157 Eigenvalues --- 0.16218 0.21788 0.22158 0.22461 0.23240 Eigenvalues --- 0.25355 0.28187 0.30919 0.31048 0.31317 Eigenvalues --- 0.31590 0.31685 0.34271 0.36832 0.37230 Eigenvalues --- 0.37260 0.37516 0.37616 0.50589 0.54676 Eigenvalues --- 0.68349 0.76601 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 12 RFO step: Lambda=-7.63249954D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.78819 -0.51120 -0.33031 0.05249 0.00083 Iteration 1 RMS(Cart)= 0.01809338 RMS(Int)= 0.00008095 Iteration 2 RMS(Cart)= 0.00012944 RMS(Int)= 0.00003575 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003575 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78457 -0.00002 -0.00005 -0.00006 -0.00013 2.78444 R2 2.54497 0.00001 -0.00004 0.00002 0.00001 2.54497 R3 2.05975 0.00000 0.00000 0.00004 0.00004 2.05979 R4 2.81067 0.00003 0.00020 0.00005 0.00021 2.81088 R5 2.53885 -0.00001 -0.00001 0.00014 0.00013 2.53898 R6 2.78435 0.00002 -0.00008 0.00004 -0.00006 2.78429 R7 2.53899 -0.00007 0.00011 -0.00012 -0.00001 2.53898 R8 2.54511 -0.00004 -0.00001 -0.00008 -0.00007 2.54504 R9 2.05974 0.00001 0.00003 0.00005 0.00008 2.05981 R10 2.75571 0.00002 -0.00009 -0.00004 -0.00009 2.75562 R11 2.05724 0.00001 -0.00002 0.00004 0.00002 2.05726 R12 2.05746 -0.00003 0.00005 -0.00012 -0.00007 2.05739 R13 2.04084 -0.00002 0.00012 -0.00008 0.00004 2.04088 R14 2.03999 -0.00001 -0.00011 0.00002 -0.00009 2.03990 R15 2.03993 0.00000 -0.00013 0.00007 -0.00006 2.03987 R16 2.04089 -0.00003 0.00014 -0.00010 0.00004 2.04093 A1 2.13152 0.00000 0.00038 0.00007 0.00036 2.13188 A2 2.03067 0.00001 -0.00022 0.00005 -0.00013 2.03054 A3 2.12099 0.00000 -0.00015 -0.00012 -0.00023 2.12076 A4 2.04379 0.00002 0.00044 0.00016 0.00045 2.04424 A5 2.09665 0.00005 -0.00033 -0.00001 -0.00026 2.09638 A6 2.14273 -0.00008 -0.00010 -0.00015 -0.00018 2.14255 A7 2.04417 -0.00003 0.00049 -0.00006 0.00029 2.04446 A8 2.14221 0.00000 -0.00031 0.00022 -0.00002 2.14219 A9 2.09679 0.00003 -0.00017 -0.00016 -0.00026 2.09653 A10 2.13154 0.00000 0.00038 0.00007 0.00037 2.13190 A11 2.03075 0.00000 -0.00017 0.00000 -0.00014 2.03062 A12 2.12088 0.00000 -0.00020 -0.00006 -0.00022 2.12066 A13 2.10600 0.00003 0.00001 0.00012 0.00009 2.10609 A14 2.12932 0.00001 0.00004 0.00006 0.00012 2.12943 A15 2.04787 -0.00004 -0.00005 -0.00018 -0.00021 2.04766 A16 2.10633 -0.00002 0.00010 -0.00010 -0.00004 2.10629 A17 2.12943 0.00001 -0.00004 0.00003 0.00001 2.12944 A18 2.04742 0.00001 -0.00006 0.00008 0.00003 2.04746 A19 2.15848 0.00001 -0.00021 0.00017 -0.00004 2.15845 A20 2.15343 -0.00001 -0.00003 0.00000 -0.00004 2.15339 A21 1.97127 -0.00001 0.00024 -0.00017 0.00007 1.97134 A22 2.15344 -0.00001 0.00000 -0.00001 -0.00001 2.15344 A23 2.15844 0.00002 -0.00028 0.00024 -0.00003 2.15841 A24 1.97130 -0.00001 0.00028 -0.00024 0.00004 1.97134 D1 -0.06138 0.00001 0.01562 0.00272 0.01834 -0.04305 D2 3.07294 0.00001 0.01715 0.00299 0.02015 3.09308 D3 3.08570 0.00001 0.01449 0.00192 0.01641 3.10211 D4 -0.06317 0.00001 0.01603 0.00219 0.01822 -0.04495 D5 0.00514 -0.00001 -0.00136 -0.00048 -0.00184 0.00329 D6 -3.13599 -0.00001 -0.00152 -0.00059 -0.00211 -3.13810 D7 3.14096 0.00000 -0.00018 0.00036 0.00018 3.14114 D8 -0.00017 0.00000 -0.00033 0.00025 -0.00008 -0.00025 D9 0.08569 -0.00001 -0.02170 -0.00346 -0.02516 0.06053 D10 -3.04911 0.00000 -0.02383 -0.00315 -0.02698 -3.07609 D11 -3.04842 -0.00001 -0.02328 -0.00374 -0.02702 -3.07544 D12 0.09996 0.00000 -0.02541 -0.00343 -0.02884 0.07113 D13 0.00843 -0.00001 -0.00192 -0.00054 -0.00246 0.00596 D14 -3.13104 0.00000 -0.00279 -0.00018 -0.00297 -3.13401 D15 -3.14086 -0.00001 -0.00029 -0.00025 -0.00055 -3.14141 D16 0.00285 0.00000 -0.00116 0.00011 -0.00105 0.00180 D17 -0.05997 0.00000 0.01508 0.00221 0.01730 -0.04268 D18 3.08729 -0.00001 0.01392 0.00153 0.01546 3.10275 D19 3.07501 0.00000 0.01715 0.00191 0.01906 3.09408 D20 -0.06091 -0.00001 0.01599 0.00123 0.01723 -0.04368 D21 0.00242 0.00001 -0.00094 0.00032 -0.00062 0.00180 D22 3.14147 0.00001 -0.00032 0.00029 -0.00003 3.14144 D23 -3.13218 0.00001 -0.00313 0.00064 -0.00249 -3.13467 D24 0.00687 0.00002 -0.00251 0.00061 -0.00190 0.00497 D25 0.00366 0.00000 -0.00081 0.00005 -0.00076 0.00290 D26 -3.13726 0.00000 -0.00100 -0.00009 -0.00109 -3.13835 D27 3.13929 0.00001 0.00041 0.00076 0.00117 3.14046 D28 -0.00163 0.00001 0.00022 0.00062 0.00084 -0.00079 D29 0.02580 0.00000 -0.00657 -0.00099 -0.00756 0.01824 D30 -3.11624 0.00000 -0.00642 -0.00089 -0.00731 -3.12355 D31 -3.11643 0.00000 -0.00638 -0.00086 -0.00724 -3.12367 D32 0.02471 0.00000 -0.00624 -0.00076 -0.00699 0.01772 Item Value Threshold Converged? Maximum Force 0.000076 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.063609 0.001800 NO RMS Displacement 0.018093 0.001200 NO Predicted change in Energy=-5.758116D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.236755 -2.438439 0.580822 2 6 0 -1.766605 -2.464680 0.485610 3 6 0 -1.061837 -1.155039 0.511156 4 6 0 -1.887887 0.048971 0.708278 5 6 0 -3.229297 -0.011366 0.812147 6 6 0 -3.924464 -1.290929 0.735724 7 1 0 -3.742478 -3.402249 0.522502 8 1 0 -1.354498 0.998011 0.762438 9 1 0 -3.837679 0.880087 0.954813 10 1 0 -5.010591 -1.274493 0.809028 11 6 0 0.268240 -1.042561 0.358112 12 1 0 0.926565 -1.884741 0.204134 13 1 0 0.790204 -0.097826 0.374744 14 6 0 -1.118278 -3.637381 0.387476 15 1 0 -1.619388 -4.593272 0.367883 16 1 0 -0.043750 -3.723778 0.321475 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473463 0.000000 3 C 2.526309 1.487452 0.000000 4 C 2.832472 2.526408 1.473383 0.000000 5 C 2.438083 2.874864 2.469102 1.346777 0.000000 6 C 1.346743 2.469130 2.874635 2.437976 1.458211 7 H 1.089994 2.187343 3.497988 3.922364 3.441705 8 H 3.922380 3.498099 2.187331 1.090006 2.129831 9 H 3.393168 3.961939 3.470427 2.133827 1.088655 10 H 2.133856 3.470531 3.961774 3.393079 2.183691 11 C 3.779294 2.485814 1.343569 2.441914 3.674544 12 H 4.216837 2.769247 2.140204 3.451746 4.598957 13 H 4.662331 3.485909 2.136904 2.702770 4.044154 14 C 2.441883 1.343572 2.486063 3.779472 4.217195 15 H 2.702689 2.136922 3.486093 4.662444 4.876786 16 H 3.451759 2.140210 2.769639 4.217119 4.916347 6 7 8 9 10 6 C 0.000000 7 H 2.129848 0.000000 8 H 3.441610 5.012215 0.000000 9 H 2.183768 4.305154 2.493411 0.000000 10 H 1.088722 2.493502 4.305050 2.457476 0.000000 11 C 4.216994 4.656287 2.638313 4.572876 5.303128 12 H 4.916064 4.919772 3.718227 5.559300 5.999010 13 H 4.876668 5.611260 2.439449 4.765510 5.934843 14 C 3.674479 2.638171 4.656528 5.303256 4.572860 15 H 4.044026 2.439253 5.611443 5.934893 4.765413 16 H 4.598945 3.718116 4.920142 5.999215 5.559335 11 12 13 14 15 11 C 0.000000 12 H 1.079985 0.000000 13 H 1.079466 1.800213 0.000000 14 C 2.942173 2.699397 4.021307 0.000000 15 H 4.021291 3.720865 5.100511 1.079455 0.000000 16 H 2.699556 2.082627 3.721000 1.080014 1.800225 16 16 H 0.000000 Stoichiometry C8H8 Framework group C1[X(C8H8)] Deg. of freedom 42 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 -0.689957 1.415898 0.034658 2 6 0 0.620663 0.743597 -0.002522 3 6 0 0.620288 -0.743845 0.002886 4 6 0 -0.690450 -1.415732 -0.034409 5 6 0 -1.848627 -0.728483 -0.023360 6 6 0 -1.848291 0.728989 0.023071 7 1 0 -0.673941 2.505239 0.068800 8 1 0 -0.674835 -2.505112 -0.067912 9 1 0 -2.815907 -1.227413 -0.047995 10 1 0 -2.815504 1.228211 0.047385 11 6 0 1.749543 -1.470586 0.045400 12 1 0 2.738698 -1.038476 0.080363 13 1 0 1.761355 -2.549978 0.049887 14 6 0 1.750002 1.470178 -0.045647 15 1 0 1.762023 2.549558 -0.049827 16 1 0 2.739085 1.037878 -0.081164 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2167877 2.3559115 1.3608329 Standard basis: VSTO-6G (5D, 7F) There are 40 symmetry adapted cartesian basis functions of A symmetry. There are 40 symmetry adapted basis functions of A symmetry. 40 basis functions, 240 primitive gaussians, 40 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 186.6694159371 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= 40 RedAO= F EigKep= 0.00D+00 NBF= 40 NBsUse= 40 1.00D-04 EigRej= 0.00D+00 NBFU= 40 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Exercise 2\endo_extra_work\xylylene_minimisation_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000005 0.000000 -0.000018 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898175. 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) = 0.872908949813E-01 A.U. after 10 cycles NFock= 9 Conv=0.97D-08 -V/T= 1.0035 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 0.000017896 -0.000000675 -0.000030730 2 6 -0.000037726 -0.000023696 0.000051514 3 6 0.000052937 -0.000037526 -0.000008122 4 6 -0.000037378 0.000027251 -0.000010691 5 6 0.000053872 -0.000002512 0.000012571 6 6 -0.000053048 -0.000004319 -0.000009036 7 1 -0.000007556 -0.000003624 0.000013206 8 1 0.000003339 0.000000587 0.000004775 9 1 -0.000012183 0.000004851 -0.000006699 10 1 0.000015815 -0.000004665 0.000004873 11 6 -0.000029128 -0.000038741 -0.000020290 12 1 0.000001379 0.000026085 -0.000001000 13 1 0.000016651 0.000005391 0.000015694 14 6 0.000050122 0.000082612 -0.000014257 15 1 -0.000001129 -0.000016167 -0.000001118 16 1 -0.000033864 -0.000014852 -0.000000692 ------------------------------------------------------------------- Cartesian Forces: Max 0.000082612 RMS 0.000026761 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000049079 RMS 0.000013113 Search for a local minimum. Step number 17 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 11 12 13 14 15 16 17 DE= -7.07D-07 DEPred=-5.76D-07 R= 1.23D+00 Trust test= 1.23D+00 RLast= 7.56D-02 DXMaxT set to 2.62D+00 ITU= 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00008 0.00829 0.00902 0.01256 0.01475 Eigenvalues --- 0.01517 0.01724 0.02158 0.02521 0.02633 Eigenvalues --- 0.02873 0.02998 0.04063 0.14938 0.15756 Eigenvalues --- 0.15927 0.16013 0.16018 0.16039 0.16107 Eigenvalues --- 0.16299 0.21142 0.22170 0.22501 0.23198 Eigenvalues --- 0.25275 0.28013 0.30982 0.31158 0.31322 Eigenvalues --- 0.31494 0.31881 0.34356 0.36960 0.37220 Eigenvalues --- 0.37264 0.37558 0.37897 0.50446 0.54690 Eigenvalues --- 0.68391 0.76566 Eigenvalue 1 is 8.29D-05 Eigenvector: D12 D11 D10 D9 D2 1 -0.38501 -0.35590 -0.35433 -0.32523 0.25988 D19 D4 D20 D17 D1 1 0.25874 0.24243 0.24157 0.23042 0.23004 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 14 13 RFO step: Lambda=-2.60038917D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.19507 0.33283 -0.50029 -0.06826 0.04065 Iteration 1 RMS(Cart)= 0.01188156 RMS(Int)= 0.00004119 Iteration 2 RMS(Cart)= 0.00005591 RMS(Int)= 0.00002657 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002657 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78444 0.00000 -0.00008 0.00002 -0.00007 2.78437 R2 2.54497 0.00001 0.00000 0.00000 0.00001 2.54499 R3 2.05979 0.00001 0.00001 0.00003 0.00005 2.05983 R4 2.81088 -0.00001 0.00013 -0.00008 0.00002 2.81090 R5 2.53898 -0.00004 0.00002 0.00000 0.00002 2.53900 R6 2.78429 0.00003 0.00000 0.00003 0.00002 2.78431 R7 2.53898 -0.00001 0.00005 -0.00002 0.00003 2.53901 R8 2.54504 -0.00001 -0.00002 -0.00003 -0.00004 2.54500 R9 2.05981 0.00000 0.00004 0.00000 0.00004 2.05986 R10 2.75562 0.00002 -0.00009 0.00011 0.00005 2.75567 R11 2.05726 0.00001 0.00000 0.00003 0.00004 2.05730 R12 2.05739 -0.00002 -0.00002 -0.00003 -0.00005 2.05734 R13 2.04088 -0.00002 0.00005 -0.00007 -0.00001 2.04086 R14 2.03990 0.00001 -0.00007 0.00007 -0.00001 2.03989 R15 2.03987 0.00001 -0.00007 0.00007 0.00000 2.03988 R16 2.04093 -0.00003 0.00005 -0.00009 -0.00004 2.04089 A1 2.13188 0.00000 0.00025 -0.00001 0.00017 2.13205 A2 2.03054 0.00001 -0.00012 0.00006 -0.00003 2.03051 A3 2.12076 0.00000 -0.00012 -0.00005 -0.00014 2.12062 A4 2.04424 0.00002 0.00028 0.00009 0.00026 2.04450 A5 2.09638 0.00003 -0.00016 -0.00001 -0.00011 2.09627 A6 2.14255 -0.00005 -0.00011 -0.00008 -0.00014 2.14241 A7 2.04446 -0.00001 0.00021 0.00001 0.00011 2.04457 A8 2.14219 0.00001 -0.00012 0.00012 0.00006 2.14225 A9 2.09653 0.00001 -0.00009 -0.00013 -0.00017 2.09636 A10 2.13190 0.00000 0.00023 -0.00002 0.00016 2.13206 A11 2.03062 0.00000 -0.00010 -0.00001 -0.00007 2.03055 A12 2.12066 0.00000 -0.00013 0.00002 -0.00008 2.12058 A13 2.10609 0.00001 0.00003 0.00005 0.00006 2.10616 A14 2.12943 0.00000 0.00008 -0.00006 0.00003 2.12946 A15 2.04766 -0.00001 -0.00012 0.00001 -0.00009 2.04756 A16 2.10629 -0.00001 0.00001 -0.00006 -0.00007 2.10622 A17 2.12944 0.00000 0.00000 -0.00002 -0.00001 2.12943 A18 2.04746 0.00001 -0.00001 0.00008 0.00008 2.04753 A19 2.15845 0.00002 -0.00007 0.00013 0.00006 2.15850 A20 2.15339 0.00000 -0.00003 0.00002 -0.00001 2.15338 A21 1.97134 -0.00002 0.00010 -0.00015 -0.00004 1.97130 A22 2.15344 0.00000 -0.00001 0.00000 -0.00001 2.15343 A23 2.15841 0.00002 -0.00010 0.00016 0.00005 2.15846 A24 1.97134 -0.00002 0.00011 -0.00016 -0.00004 1.97130 D1 -0.04305 0.00000 0.01054 0.00093 0.01148 -0.03157 D2 3.09308 0.00001 0.01164 0.00158 0.01323 3.10631 D3 3.10211 0.00000 0.00983 0.00101 0.01084 3.11295 D4 -0.04495 0.00001 0.01094 0.00166 0.01260 -0.03235 D5 0.00329 0.00000 -0.00096 -0.00004 -0.00101 0.00229 D6 -3.13810 0.00000 -0.00099 0.00016 -0.00082 -3.13892 D7 3.14114 -0.00001 -0.00022 -0.00012 -0.00034 3.14080 D8 -0.00025 0.00000 -0.00024 0.00009 -0.00016 -0.00041 D9 0.06053 0.00000 -0.01452 -0.00141 -0.01593 0.04460 D10 -3.07609 0.00000 -0.01576 -0.00165 -0.01741 -3.09349 D11 -3.07544 -0.00001 -0.01566 -0.00208 -0.01774 -3.09318 D12 0.07113 -0.00001 -0.01690 -0.00231 -0.01921 0.05191 D13 0.00596 0.00000 -0.00130 -0.00046 -0.00176 0.00420 D14 -3.13401 -0.00001 -0.00198 -0.00028 -0.00226 -3.13627 D15 -3.14141 0.00001 -0.00013 0.00023 0.00010 -3.14131 D16 0.00180 0.00000 -0.00081 0.00041 -0.00040 0.00140 D17 -0.04268 0.00000 0.00996 0.00112 0.01108 -0.03160 D18 3.10275 0.00000 0.00909 0.00114 0.01023 3.11298 D19 3.09408 0.00000 0.01117 0.00134 0.01251 3.10659 D20 -0.04368 0.00000 0.01030 0.00137 0.01166 -0.03201 D21 0.00180 0.00000 -0.00041 0.00009 -0.00032 0.00148 D22 3.14144 0.00001 -0.00007 0.00050 0.00043 -3.14131 D23 -3.13467 0.00000 -0.00169 -0.00015 -0.00184 -3.13651 D24 0.00497 0.00001 -0.00135 0.00026 -0.00109 0.00388 D25 0.00290 0.00000 -0.00036 -0.00023 -0.00059 0.00231 D26 -3.13835 0.00000 -0.00053 0.00009 -0.00044 -3.13879 D27 3.14046 0.00000 0.00055 -0.00026 0.00030 3.14076 D28 -0.00079 0.00000 0.00038 0.00007 0.00045 -0.00034 D29 0.01824 0.00000 -0.00448 -0.00034 -0.00482 0.01342 D30 -3.12355 0.00000 -0.00446 -0.00054 -0.00500 -3.12854 D31 -3.12367 0.00000 -0.00432 -0.00065 -0.00497 -3.12864 D32 0.01772 -0.00001 -0.00430 -0.00085 -0.00515 0.01258 Item Value Threshold Converged? Maximum Force 0.000049 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.041589 0.001800 NO RMS Displacement 0.011881 0.001200 NO Predicted change in Energy=-2.095324D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.236276 -2.439125 0.589800 2 6 0 -1.766806 -2.464586 0.484930 3 6 0 -1.061797 -1.155095 0.512087 4 6 0 -1.888764 0.049836 0.699587 5 6 0 -3.229940 -0.010683 0.806088 6 6 0 -3.924288 -1.291378 0.741618 7 1 0 -3.741430 -3.403774 0.540701 8 1 0 -1.356098 0.999759 0.745147 9 1 0 -3.838864 0.881475 0.942026 10 1 0 -5.009949 -1.275620 0.821306 11 6 0 0.269628 -1.043527 0.370394 12 1 0 0.929100 -1.886409 0.225472 13 1 0 0.791751 -0.098916 0.388701 14 6 0 -1.119170 -3.636636 0.374997 15 1 0 -1.620343 -4.592465 0.354021 16 1 0 -0.045251 -3.722541 0.299468 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473427 0.000000 3 C 2.526486 1.487462 0.000000 4 C 2.832449 2.526513 1.473393 0.000000 5 C 2.438064 2.874986 2.469202 1.346758 0.000000 6 C 1.346749 2.469218 2.874911 2.438028 1.458238 7 H 1.090018 2.187310 3.498258 3.922376 3.441674 8 H 3.922388 3.498298 2.187310 1.090029 2.129786 9 H 3.393164 3.962132 3.470528 2.133845 1.088675 10 H 2.133835 3.470557 3.962075 3.393147 2.183742 11 C 3.779841 2.485878 1.343584 2.441816 3.674721 12 H 4.217652 2.769389 2.140243 3.451692 4.599247 13 H 4.662834 3.485953 2.136909 2.702580 4.044255 14 C 2.441784 1.343583 2.485987 3.779908 4.217668 15 H 2.702536 2.136927 3.486040 4.662877 4.877283 16 H 3.451679 2.140233 2.769541 4.217755 4.916991 6 7 8 9 10 6 C 0.000000 7 H 2.129793 0.000000 8 H 3.441645 5.012256 0.000000 9 H 2.183747 4.305103 2.493367 0.000000 10 H 1.088695 2.493374 4.305087 2.457452 0.000000 11 C 4.217602 4.657076 2.637887 4.572976 5.303878 12 H 4.916894 4.920937 3.717816 5.559506 6.000031 13 H 4.877248 5.612034 2.438729 4.765494 5.935613 14 C 3.674688 2.637789 4.657178 5.303921 4.572936 15 H 4.044201 2.438615 5.612110 5.935621 4.765421 16 H 4.599237 3.717734 4.921085 6.000112 5.559493 11 12 13 14 15 11 C 0.000000 12 H 1.079979 0.000000 13 H 1.079462 1.800177 0.000000 14 C 2.941597 2.698344 4.020854 0.000000 15 H 4.020848 3.720071 5.100136 1.079456 0.000000 16 H 2.698387 2.079956 3.720107 1.079994 1.800183 16 16 H 0.000000 Stoichiometry C8H8 Framework group C1[X(C8H8)] Deg. of freedom 42 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 -0.690293 1.416026 0.025353 2 6 0 0.620503 0.743676 -0.001965 3 6 0 0.620366 -0.743780 0.002125 4 6 0 -0.690471 -1.415970 -0.025330 5 6 0 -1.848716 -0.728831 -0.017082 6 6 0 -1.848598 0.729008 0.017012 7 1 0 -0.674514 2.505651 0.049993 8 1 0 -0.674847 -2.505609 -0.049932 9 1 0 -2.816006 -1.228077 -0.034835 10 1 0 -2.815842 1.228388 0.034783 11 6 0 1.750031 -1.470485 0.033338 12 1 0 2.739470 -1.038394 0.059067 13 1 0 1.761953 -2.549878 0.036365 14 6 0 1.750179 1.470354 -0.033407 15 1 0 1.762171 2.549739 -0.036431 16 1 0 2.739601 1.038193 -0.059271 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2173584 2.3558456 1.3604939 Standard basis: VSTO-6G (5D, 7F) There are 40 symmetry adapted cartesian basis functions of A symmetry. There are 40 symmetry adapted basis functions of A symmetry. 40 basis functions, 240 primitive gaussians, 40 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 186.6683163434 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= 40 RedAO= F EigKep= 0.00D+00 NBF= 40 NBsUse= 40 1.00D-04 EigRej= 0.00D+00 NBFU= 40 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Exercise 2\endo_extra_work\xylylene_minimisation_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000002 0.000000 -0.000048 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898175. 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) = 0.872906573460E-01 A.U. after 10 cycles NFock= 9 Conv=0.53D-08 -V/T= 1.0035 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 -0.000001479 -0.000002570 0.000009645 2 6 -0.000011208 -0.000007613 -0.000001878 3 6 0.000027937 -0.000028068 0.000022305 4 6 -0.000016269 0.000026147 -0.000021340 5 6 0.000004365 -0.000020917 -0.000015476 6 6 -0.000002567 0.000012856 0.000008847 7 1 -0.000004321 0.000000822 -0.000004777 8 1 -0.000000774 -0.000003297 0.000006439 9 1 -0.000001438 -0.000000261 0.000006814 10 1 0.000005959 0.000001353 -0.000001779 11 6 -0.000027741 -0.000031924 -0.000001056 12 1 0.000002094 0.000019150 -0.000003859 13 1 0.000015715 0.000009373 0.000000572 14 6 0.000031427 0.000056675 -0.000008869 15 1 -0.000001585 -0.000017948 0.000001170 16 1 -0.000020116 -0.000013777 0.000003242 ------------------------------------------------------------------- Cartesian Forces: Max 0.000056675 RMS 0.000016208 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000021071 RMS 0.000007792 Search for a local minimum. Step number 18 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 12 13 14 15 16 17 18 DE= -2.38D-07 DEPred=-2.10D-07 R= 1.13D+00 Trust test= 1.13D+00 RLast= 4.96D-02 DXMaxT set to 2.62D+00 ITU= 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00005 0.00835 0.00901 0.01263 0.01490 Eigenvalues --- 0.01680 0.01795 0.02164 0.02448 0.02553 Eigenvalues --- 0.02928 0.03015 0.04087 0.14098 0.15798 Eigenvalues --- 0.15923 0.15992 0.16019 0.16052 0.16069 Eigenvalues --- 0.16249 0.21325 0.22114 0.22632 0.22926 Eigenvalues --- 0.24807 0.28273 0.31016 0.31056 0.31292 Eigenvalues --- 0.31354 0.31790 0.34179 0.36862 0.37174 Eigenvalues --- 0.37267 0.37576 0.37794 0.50403 0.54900 Eigenvalues --- 0.68495 0.76636 Eigenvalue 1 is 4.58D-05 Eigenvector: D12 D11 D10 D9 D2 1 0.38164 0.35730 0.35619 0.33184 -0.26008 D19 D4 D20 D1 D17 1 -0.25776 -0.23736 -0.23540 -0.23533 -0.23408 En-DIIS/RFO-DIIS IScMMF= 0 using points: 18 17 16 15 14 RFO step: Lambda=-9.71092471D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.99510 0.37834 -0.33277 -0.04656 0.00588 Iteration 1 RMS(Cart)= 0.00785596 RMS(Int)= 0.00002392 Iteration 2 RMS(Cart)= 0.00002443 RMS(Int)= 0.00001963 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001963 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78437 0.00001 -0.00005 0.00005 -0.00002 2.78436 R2 2.54499 0.00000 0.00000 0.00000 0.00001 2.54500 R3 2.05983 0.00000 0.00001 0.00001 0.00002 2.05986 R4 2.81090 -0.00001 0.00008 -0.00009 -0.00003 2.81087 R5 2.53900 -0.00002 0.00005 -0.00005 0.00000 2.53901 R6 2.78431 0.00002 -0.00002 0.00005 0.00002 2.78433 R7 2.53901 -0.00001 0.00000 0.00002 0.00002 2.53903 R8 2.54500 -0.00001 -0.00003 0.00000 -0.00001 2.54499 R9 2.05986 0.00000 0.00003 -0.00002 0.00002 2.05987 R10 2.75567 -0.00001 -0.00004 -0.00004 -0.00006 2.75561 R11 2.05730 0.00000 0.00001 0.00001 0.00002 2.05731 R12 2.05734 -0.00001 -0.00003 0.00000 -0.00003 2.05731 R13 2.04086 -0.00001 0.00002 -0.00004 -0.00002 2.04085 R14 2.03989 0.00002 -0.00004 0.00006 0.00003 2.03992 R15 2.03988 0.00002 -0.00002 0.00005 0.00003 2.03991 R16 2.04089 -0.00002 0.00002 -0.00006 -0.00004 2.04086 A1 2.13205 0.00000 0.00015 -0.00002 0.00008 2.13212 A2 2.03051 0.00001 -0.00005 0.00003 0.00000 2.03052 A3 2.12062 0.00000 -0.00009 -0.00001 -0.00008 2.12054 A4 2.04450 0.00001 0.00018 0.00004 0.00014 2.04463 A5 2.09627 0.00001 -0.00010 0.00000 -0.00006 2.09621 A6 2.14241 -0.00002 -0.00007 -0.00004 -0.00007 2.14234 A7 2.04457 -0.00001 0.00011 0.00001 0.00005 2.04462 A8 2.14225 0.00000 -0.00001 0.00004 0.00007 2.14232 A9 2.09636 0.00000 -0.00010 -0.00005 -0.00011 2.09625 A10 2.13206 -0.00001 0.00015 -0.00002 0.00008 2.13214 A11 2.03055 0.00000 -0.00005 0.00000 -0.00003 2.03052 A12 2.12058 0.00000 -0.00009 0.00001 -0.00005 2.12052 A13 2.10616 0.00001 0.00004 0.00002 0.00004 2.10620 A14 2.12946 0.00000 0.00005 -0.00005 0.00000 2.12947 A15 2.04756 -0.00001 -0.00008 0.00003 -0.00005 2.04752 A16 2.10622 0.00000 -0.00001 0.00001 -0.00003 2.10619 A17 2.12943 0.00000 0.00000 0.00000 0.00001 2.12944 A18 2.04753 0.00000 0.00001 0.00000 0.00002 2.04755 A19 2.15850 0.00001 -0.00002 0.00009 0.00007 2.15857 A20 2.15338 0.00000 -0.00001 0.00003 0.00002 2.15340 A21 1.97130 -0.00002 0.00003 -0.00012 -0.00009 1.97121 A22 2.15343 0.00000 0.00000 0.00000 0.00000 2.15342 A23 2.15846 0.00002 -0.00002 0.00011 0.00009 2.15855 A24 1.97130 -0.00001 0.00002 -0.00011 -0.00009 1.97121 D1 -0.03157 0.00000 0.00722 0.00055 0.00777 -0.02381 D2 3.10631 0.00000 0.00794 0.00072 0.00866 3.11497 D3 3.11295 0.00000 0.00649 0.00049 0.00698 3.11993 D4 -0.03235 0.00000 0.00721 0.00066 0.00787 -0.02448 D5 0.00229 0.00000 -0.00072 0.00020 -0.00052 0.00176 D6 -3.13892 0.00000 -0.00081 0.00007 -0.00074 -3.13966 D7 3.14080 0.00001 0.00005 0.00026 0.00031 3.14111 D8 -0.00041 0.00000 -0.00005 0.00013 0.00009 -0.00032 D9 0.04460 -0.00001 -0.00991 -0.00107 -0.01097 0.03362 D10 -3.09349 0.00000 -0.01063 -0.00096 -0.01159 -3.10508 D11 -3.09318 -0.00001 -0.01065 -0.00124 -0.01189 -3.10507 D12 0.05191 0.00000 -0.01137 -0.00114 -0.01251 0.03941 D13 0.00420 0.00000 -0.00096 -0.00008 -0.00104 0.00317 D14 -3.13627 0.00000 -0.00120 -0.00010 -0.00130 -3.13757 D15 -3.14131 0.00000 -0.00019 0.00009 -0.00010 -3.14141 D16 0.00140 0.00000 -0.00043 0.00008 -0.00036 0.00104 D17 -0.03160 0.00001 0.00681 0.00092 0.00773 -0.02387 D18 3.11298 0.00000 0.00609 0.00076 0.00685 3.11984 D19 3.10659 0.00000 0.00751 0.00082 0.00833 3.11492 D20 -0.03201 -0.00001 0.00680 0.00066 0.00745 -0.02456 D21 0.00148 0.00000 -0.00024 -0.00003 -0.00027 0.00121 D22 -3.14131 0.00000 -0.00002 -0.00009 -0.00011 -3.14142 D23 -3.13651 0.00001 -0.00098 0.00007 -0.00091 -3.13742 D24 0.00388 0.00000 -0.00076 0.00002 -0.00074 0.00314 D25 0.00231 0.00000 -0.00029 -0.00019 -0.00048 0.00183 D26 -3.13879 -0.00001 -0.00042 -0.00032 -0.00074 -3.13953 D27 3.14076 0.00001 0.00046 -0.00002 0.00044 3.14120 D28 -0.00034 0.00000 0.00033 -0.00015 0.00018 -0.00016 D29 0.01342 0.00000 -0.00299 -0.00040 -0.00339 0.01003 D30 -3.12854 0.00000 -0.00290 -0.00028 -0.00318 -3.13173 D31 -3.12864 0.00000 -0.00286 -0.00027 -0.00314 -3.13178 D32 0.01258 0.00000 -0.00277 -0.00016 -0.00293 0.00965 Item Value Threshold Converged? Maximum Force 0.000021 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.027363 0.001800 NO RMS Displacement 0.007856 0.001200 NO Predicted change in Energy=-9.094033D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.235903 -2.439574 0.595809 2 6 0 -1.766912 -2.464527 0.484421 3 6 0 -1.061743 -1.155165 0.512823 4 6 0 -1.889343 0.050360 0.693683 5 6 0 -3.230362 -0.010293 0.801985 6 6 0 -3.924095 -1.291671 0.745658 7 1 0 -3.740683 -3.404710 0.552491 8 1 0 -1.357177 1.000826 0.733605 9 1 0 -3.839632 0.882276 0.933681 10 1 0 -5.009434 -1.276294 0.829488 11 6 0 0.270517 -1.044143 0.378642 12 1 0 0.930741 -1.887420 0.239636 13 1 0 0.792721 -0.099577 0.397836 14 6 0 -1.119806 -3.636117 0.366735 15 1 0 -1.621045 -4.591910 0.344862 16 1 0 -0.046340 -3.721747 0.284987 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473419 0.000000 3 C 2.526572 1.487448 0.000000 4 C 2.832415 2.526547 1.473405 0.000000 5 C 2.438021 2.875030 2.469262 1.346752 0.000000 6 C 1.346753 2.469266 2.875048 2.438024 1.458207 7 H 1.090031 2.187315 3.498392 3.922360 3.441619 8 H 3.922366 3.498379 2.187310 1.090037 2.129756 9 H 3.393130 3.962208 3.470584 2.133849 1.088684 10 H 2.133832 3.470579 3.962224 3.393144 2.183716 11 C 3.780129 2.485921 1.343595 2.441759 3.674809 12 H 4.218134 2.769531 2.140285 3.451670 4.599415 13 H 4.663110 3.486002 2.136943 2.702494 4.044318 14 C 2.441732 1.343585 2.485928 3.780106 4.217878 15 H 2.702460 2.136940 3.486007 4.663082 4.877507 16 H 3.451650 2.140268 2.769531 4.218114 4.917335 6 7 8 9 10 6 C 0.000000 7 H 2.129762 0.000000 8 H 3.441621 5.012251 0.000000 9 H 2.183696 4.305037 2.493325 0.000000 10 H 1.088681 2.493313 4.305050 2.457380 0.000000 11 C 4.217907 4.657492 2.637667 4.573017 5.304248 12 H 4.917357 4.921610 3.717599 5.559620 6.000590 13 H 4.877543 5.612449 2.438378 4.765487 5.935991 14 C 3.674785 2.637622 4.657487 5.304221 4.572977 15 H 4.044286 2.438322 5.612437 5.935953 4.765433 16 H 4.599399 3.717559 4.921611 6.000575 5.559589 11 12 13 14 15 11 C 0.000000 12 H 1.079970 0.000000 13 H 1.079477 1.800128 0.000000 14 C 2.941338 2.697932 4.020677 0.000000 15 H 4.020672 3.719805 5.100013 1.079472 0.000000 16 H 2.697913 2.078821 3.719796 1.079974 1.800129 16 16 H 0.000000 Stoichiometry C8H8 Framework group C1[X(C8H8)] Deg. of freedom 42 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 -0.690498 1.416069 0.019147 2 6 0 0.620412 0.743723 -0.001516 3 6 0 0.620439 -0.743722 0.001507 4 6 0 -0.690447 -1.416087 -0.019179 5 6 0 -1.848738 -0.729019 -0.012846 6 6 0 -1.848768 0.728961 0.012866 7 1 0 -0.674881 2.505828 0.037834 8 1 0 -0.674811 -2.505850 -0.037955 9 1 0 -2.816017 -1.228442 -0.026271 10 1 0 -2.816047 1.228374 0.026390 11 6 0 1.750303 -1.470421 0.025252 12 1 0 2.739897 -1.038391 0.044962 13 1 0 1.762291 -2.549829 0.027528 14 6 0 1.750224 1.470484 -0.025256 15 1 0 1.762167 2.549887 -0.027521 16 1 0 2.739842 1.038491 -0.044816 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2176507 2.3558164 1.3603284 Standard basis: VSTO-6G (5D, 7F) There are 40 symmetry adapted cartesian basis functions of A symmetry. There are 40 symmetry adapted basis functions of A symmetry. 40 basis functions, 240 primitive gaussians, 40 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 186.6678765043 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= 40 RedAO= F EigKep= 0.00D+00 NBF= 40 NBsUse= 40 1.00D-04 EigRej= 0.00D+00 NBFU= 40 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Exercise 2\endo_extra_work\xylylene_minimisation_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000035 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898175. 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) = 0.872905662821E-01 A.U. after 10 cycles NFock= 9 Conv=0.37D-08 -V/T= 1.0035 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 -0.000009937 -0.000003349 0.000003585 2 6 -0.000003368 -0.000009691 0.000004822 3 6 0.000019144 -0.000002848 -0.000003241 4 6 -0.000001045 0.000021879 0.000003094 5 6 -0.000001552 -0.000007191 0.000002749 6 6 0.000007226 -0.000000787 -0.000009498 7 1 0.000000803 0.000002042 -0.000000234 8 1 -0.000001839 -0.000003696 -0.000002498 9 1 0.000002504 0.000001674 0.000000954 10 1 -0.000001122 0.000000061 0.000002856 11 6 -0.000026942 -0.000022228 -0.000005349 12 1 0.000000938 0.000010491 0.000004308 13 1 0.000008396 0.000005659 0.000001996 14 6 0.000017792 0.000028177 -0.000005989 15 1 -0.000001518 -0.000012054 0.000000037 16 1 -0.000009481 -0.000008140 0.000002409 ------------------------------------------------------------------- Cartesian Forces: Max 0.000028177 RMS 0.000009485 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000018056 RMS 0.000004589 Search for a local minimum. Step number 19 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 12 13 14 15 16 17 18 19 DE= -9.11D-08 DEPred=-9.09D-08 R= 1.00D+00 Trust test= 1.00D+00 RLast= 3.28D-02 DXMaxT set to 2.62D+00 ITU= 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00003 0.00862 0.00901 0.01270 0.01491 Eigenvalues --- 0.01747 0.01953 0.02204 0.02451 0.02546 Eigenvalues --- 0.02992 0.03115 0.04166 0.13162 0.15746 Eigenvalues --- 0.15956 0.16011 0.16036 0.16054 0.16094 Eigenvalues --- 0.16250 0.21567 0.22110 0.22695 0.23281 Eigenvalues --- 0.24572 0.28386 0.30999 0.31058 0.31311 Eigenvalues --- 0.31334 0.31802 0.34159 0.36510 0.37164 Eigenvalues --- 0.37279 0.37486 0.38034 0.50419 0.55388 Eigenvalues --- 0.68435 0.76778 Eigenvalue 1 is 3.16D-05 Eigenvector: D12 D11 D10 D9 D2 1 -0.38439 -0.35579 -0.35565 -0.32705 0.26034 D19 D20 D4 D1 D17 1 0.25928 0.24038 0.23980 0.23239 0.23146 En-DIIS/RFO-DIIS IScMMF= 0 using points: 19 18 17 16 15 RFO step: Lambda=-2.94014287D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.04057 0.12675 -0.06219 -0.04969 -0.05544 Iteration 1 RMS(Cart)= 0.00557911 RMS(Int)= 0.00001556 Iteration 2 RMS(Cart)= 0.00001234 RMS(Int)= 0.00001393 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001393 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78436 0.00000 -0.00003 0.00003 -0.00001 2.78435 R2 2.54500 0.00000 0.00000 -0.00001 0.00000 2.54500 R3 2.05986 0.00000 0.00001 -0.00001 0.00000 2.05986 R4 2.81087 0.00000 0.00003 -0.00001 0.00001 2.81088 R5 2.53901 0.00000 0.00002 0.00000 0.00002 2.53903 R6 2.78433 0.00001 0.00000 0.00001 0.00001 2.78434 R7 2.53903 -0.00002 0.00001 -0.00002 -0.00001 2.53901 R8 2.54499 0.00000 -0.00001 0.00000 0.00000 2.54499 R9 2.05987 0.00000 0.00002 -0.00002 0.00000 2.05987 R10 2.75561 0.00000 -0.00001 -0.00001 -0.00001 2.75560 R11 2.05731 0.00000 0.00001 0.00000 0.00001 2.05732 R12 2.05731 0.00000 -0.00002 0.00001 0.00000 2.05731 R13 2.04085 -0.00001 0.00001 -0.00002 -0.00001 2.04084 R14 2.03992 0.00001 -0.00002 0.00003 0.00002 2.03993 R15 2.03991 0.00001 -0.00001 0.00003 0.00002 2.03993 R16 2.04086 -0.00001 0.00000 -0.00002 -0.00002 2.04084 A1 2.13212 0.00000 0.00009 -0.00002 0.00003 2.13216 A2 2.03052 0.00000 -0.00003 0.00001 0.00000 2.03051 A3 2.12054 0.00000 -0.00006 0.00001 -0.00003 2.12051 A4 2.04463 0.00000 0.00012 0.00000 0.00006 2.04469 A5 2.09621 0.00001 -0.00006 -0.00001 -0.00004 2.09617 A6 2.14234 -0.00001 -0.00005 0.00001 -0.00002 2.14232 A7 2.04462 0.00000 0.00007 0.00003 0.00005 2.04466 A8 2.14232 -0.00001 0.00000 0.00000 0.00002 2.14234 A9 2.09625 0.00000 -0.00007 -0.00003 -0.00007 2.09618 A10 2.13214 -0.00001 0.00009 -0.00003 0.00003 2.13217 A11 2.03052 0.00000 -0.00003 0.00001 -0.00001 2.03051 A12 2.12052 0.00000 -0.00005 0.00002 -0.00002 2.12051 A13 2.10620 0.00000 0.00002 0.00001 0.00002 2.10622 A14 2.12947 0.00000 0.00002 -0.00005 -0.00002 2.12945 A15 2.04752 0.00000 -0.00005 0.00004 0.00000 2.04752 A16 2.10619 0.00000 -0.00001 0.00003 0.00000 2.10619 A17 2.12944 0.00000 0.00000 -0.00001 0.00000 2.12944 A18 2.04755 0.00000 0.00001 -0.00002 0.00000 2.04755 A19 2.15857 0.00001 0.00000 0.00004 0.00004 2.15861 A20 2.15340 0.00000 -0.00001 0.00002 0.00001 2.15341 A21 1.97121 -0.00001 0.00001 -0.00006 -0.00005 1.97116 A22 2.15342 0.00000 0.00000 0.00000 0.00000 2.15342 A23 2.15855 0.00001 0.00000 0.00006 0.00005 2.15861 A24 1.97121 -0.00001 0.00000 -0.00006 -0.00006 1.97116 D1 -0.02381 0.00000 0.00492 0.00052 0.00544 -0.01837 D2 3.11497 0.00000 0.00552 0.00059 0.00611 3.12108 D3 3.11993 0.00000 0.00454 0.00037 0.00491 3.12484 D4 -0.02448 0.00000 0.00515 0.00044 0.00559 -0.01890 D5 0.00176 0.00000 -0.00045 -0.00004 -0.00048 0.00128 D6 -3.13966 0.00000 -0.00045 0.00002 -0.00043 -3.14009 D7 3.14111 0.00000 -0.00005 0.00012 0.00007 3.14118 D8 -0.00032 0.00000 -0.00005 0.00018 0.00013 -0.00019 D9 0.03362 0.00000 -0.00680 -0.00081 -0.00761 0.02601 D10 -3.10508 0.00000 -0.00736 -0.00093 -0.00829 -3.11338 D11 -3.10507 0.00000 -0.00743 -0.00088 -0.00830 -3.11337 D12 0.03941 0.00000 -0.00798 -0.00100 -0.00899 0.03042 D13 0.00317 0.00000 -0.00068 -0.00007 -0.00075 0.00242 D14 -3.13757 0.00000 -0.00090 -0.00001 -0.00091 -3.13848 D15 -3.14141 0.00000 -0.00004 0.00001 -0.00003 -3.14144 D16 0.00104 0.00000 -0.00026 0.00007 -0.00020 0.00084 D17 -0.02387 0.00000 0.00471 0.00068 0.00538 -0.01849 D18 3.11984 0.00000 0.00428 0.00065 0.00493 3.12477 D19 3.11492 0.00000 0.00525 0.00080 0.00605 3.12096 D20 -0.02456 0.00000 0.00482 0.00077 0.00559 -0.01897 D21 0.00121 0.00000 -0.00016 -0.00011 -0.00027 0.00094 D22 -3.14142 0.00000 0.00005 0.00001 0.00006 -3.14137 D23 -3.13742 0.00000 -0.00073 -0.00024 -0.00097 -3.13839 D24 0.00314 0.00000 -0.00053 -0.00012 -0.00064 0.00249 D25 0.00183 0.00000 -0.00023 -0.00020 -0.00043 0.00141 D26 -3.13953 0.00000 -0.00026 -0.00017 -0.00042 -3.13996 D27 3.14120 0.00000 0.00022 -0.00017 0.00005 3.14125 D28 -0.00016 0.00000 0.00019 -0.00014 0.00005 -0.00011 D29 0.01003 0.00000 -0.00207 -0.00014 -0.00221 0.00782 D30 -3.13173 0.00000 -0.00206 -0.00020 -0.00226 -3.13398 D31 -3.13178 0.00000 -0.00204 -0.00017 -0.00221 -3.13399 D32 0.00965 0.00000 -0.00203 -0.00023 -0.00226 0.00739 Item Value Threshold Converged? Maximum Force 0.000018 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.019375 0.001800 NO RMS Displacement 0.005579 0.001200 NO Predicted change in Energy=-3.797773D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.235613 -2.439896 0.600022 2 6 0 -1.766978 -2.464493 0.484023 3 6 0 -1.061723 -1.155189 0.513223 4 6 0 -1.889738 0.050734 0.689506 5 6 0 -3.230640 -0.010028 0.799170 6 6 0 -3.923922 -1.291879 0.748469 7 1 0 -3.740094 -3.405367 0.560830 8 1 0 -1.357935 1.001569 0.725292 9 1 0 -3.840148 0.882820 0.927861 10 1 0 -5.009026 -1.276767 0.835321 11 6 0 0.271097 -1.044563 0.384451 12 1 0 0.931837 -1.888142 0.249846 13 1 0 0.793364 -0.100036 0.404330 14 6 0 -1.120273 -3.635754 0.360872 15 1 0 -1.621564 -4.591520 0.338392 16 1 0 -0.047142 -3.721174 0.274735 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473414 0.000000 3 C 2.526618 1.487452 0.000000 4 C 2.832424 2.526591 1.473410 0.000000 5 C 2.438020 2.875069 2.469283 1.346750 0.000000 6 C 1.346755 2.469284 2.875101 2.438030 1.458202 7 H 1.090033 2.187311 3.498462 3.922373 3.441610 8 H 3.922378 3.498445 2.187309 1.090038 2.129744 9 H 3.393138 3.962263 3.470598 2.133841 1.088687 10 H 2.133830 3.470588 3.962288 3.393152 2.183711 11 C 3.780269 2.485934 1.343589 2.441710 3.674835 12 H 4.218375 2.769589 2.140297 3.451642 4.599487 13 H 4.663249 3.486023 2.136950 2.702424 4.044330 14 C 2.441706 1.343594 2.485929 3.780248 4.218014 15 H 2.702423 2.136960 3.486023 4.663231 4.877654 16 H 3.451641 2.140300 2.769572 4.218351 4.917549 6 7 8 9 10 6 C 0.000000 7 H 2.129750 0.000000 8 H 3.441618 5.012267 0.000000 9 H 2.183693 4.305029 2.493294 0.000000 10 H 1.088679 2.493286 4.305042 2.457368 0.000000 11 C 4.218040 4.657699 2.637532 4.573012 5.304423 12 H 4.917576 4.921953 3.717464 5.559656 6.000868 13 H 4.877674 5.612659 2.438163 4.765451 5.936176 14 C 3.674837 2.637522 4.657687 5.304404 4.572999 15 H 4.044336 2.438156 5.612650 5.936160 4.765441 16 H 4.599491 3.717455 4.921939 6.000852 5.559647 11 12 13 14 15 11 C 0.000000 12 H 1.079963 0.000000 13 H 1.079486 1.800101 0.000000 14 C 2.941213 2.697708 4.020596 0.000000 15 H 4.020595 3.719670 5.099966 1.079485 0.000000 16 H 2.697695 2.078226 3.719662 1.079966 1.800099 16 16 H 0.000000 Stoichiometry C8H8 Framework group C1[X(C8H8)] Deg. of freedom 42 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 -0.690548 1.416126 0.014776 2 6 0 0.620397 0.743731 -0.001187 3 6 0 0.620436 -0.743720 0.001172 4 6 0 -0.690490 -1.416143 -0.014835 5 6 0 -1.848778 -0.729062 -0.009935 6 6 0 -1.848818 0.729004 0.009974 7 1 0 -0.674971 2.505953 0.029210 8 1 0 -0.674885 -2.505972 -0.029339 9 1 0 -2.816063 -1.228556 -0.020284 10 1 0 -2.816104 1.228475 0.020410 11 6 0 1.750373 -1.470449 0.019532 12 1 0 2.740071 -1.038490 0.034760 13 1 0 1.762358 -2.549866 0.021222 14 6 0 1.750312 1.470505 -0.019511 15 1 0 1.762266 2.549922 -0.021269 16 1 0 2.740027 1.038577 -0.034626 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2177651 2.3558159 1.3602366 Standard basis: VSTO-6G (5D, 7F) There are 40 symmetry adapted cartesian basis functions of A symmetry. There are 40 symmetry adapted basis functions of A symmetry. 40 basis functions, 240 primitive gaussians, 40 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 186.6674815662 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= 40 RedAO= F EigKep= 0.00D+00 NBF= 40 NBsUse= 40 1.00D-04 EigRej= 0.00D+00 NBFU= 40 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Exercise 2\endo_extra_work\xylylene_minimisation_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898175. 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) = 0.872905274375E-01 A.U. after 10 cycles NFock= 9 Conv=0.32D-08 -V/T= 1.0035 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 -0.000011579 0.000000578 -0.000000704 2 6 0.000006268 -0.000013696 -0.000001370 3 6 0.000003477 -0.000001496 0.000001816 4 6 -0.000001188 0.000016018 0.000000591 5 6 -0.000005172 -0.000004883 -0.000003756 6 6 0.000011601 -0.000002425 0.000001426 7 1 0.000001370 0.000001751 0.000000169 8 1 -0.000001463 -0.000003359 -0.000000848 9 1 0.000002646 0.000000609 0.000002369 10 1 -0.000002261 0.000000352 0.000000065 11 6 -0.000009688 -0.000016242 0.000000777 12 1 0.000000704 0.000005729 0.000001329 13 1 0.000004895 0.000003997 -0.000001591 14 6 0.000007060 0.000022687 -0.000001206 15 1 -0.000001143 -0.000005928 -0.000000101 16 1 -0.000005525 -0.000003690 0.000001034 ------------------------------------------------------------------- Cartesian Forces: Max 0.000022687 RMS 0.000006403 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000011179 RMS 0.000003219 Search for a local minimum. Step number 20 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 12 13 14 15 16 17 18 19 20 DE= -3.88D-08 DEPred=-3.80D-08 R= 1.02D+00 Trust test= 1.02D+00 RLast= 2.33D-02 DXMaxT set to 2.62D+00 ITU= 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00002 0.00884 0.00901 0.01278 0.01541 Eigenvalues --- 0.01756 0.01933 0.02250 0.02525 0.02552 Eigenvalues --- 0.03000 0.03210 0.04269 0.12495 0.15711 Eigenvalues --- 0.15956 0.16020 0.16040 0.16054 0.16107 Eigenvalues --- 0.16228 0.21586 0.22086 0.22720 0.23614 Eigenvalues --- 0.24553 0.28453 0.30946 0.31062 0.31273 Eigenvalues --- 0.31382 0.31812 0.34138 0.36019 0.37162 Eigenvalues --- 0.37286 0.37424 0.38167 0.50512 0.56155 Eigenvalues --- 0.68466 0.76841 Eigenvalue 1 is 2.50D-05 Eigenvector: D12 D11 D10 D9 D19 1 -0.38333 -0.35642 -0.35574 -0.32883 0.25974 D2 D4 D20 D17 D1 1 0.25842 0.23968 0.23879 0.23357 0.23159 En-DIIS/RFO-DIIS IScMMF= 0 using points: 20 19 18 17 16 RFO step: Lambda=-1.40942740D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.38734 -0.22023 -0.12997 0.04587 -0.08301 Iteration 1 RMS(Cart)= 0.00599419 RMS(Int)= 0.00001294 Iteration 2 RMS(Cart)= 0.00001420 RMS(Int)= 0.00001018 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001018 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78435 0.00000 -0.00002 0.00002 0.00000 2.78434 R2 2.54500 0.00000 0.00000 -0.00001 0.00000 2.54499 R3 2.05986 0.00000 0.00001 -0.00001 0.00000 2.05987 R4 2.81088 0.00000 0.00002 -0.00001 0.00000 2.81087 R5 2.53903 -0.00001 0.00002 -0.00002 0.00000 2.53902 R6 2.78434 0.00001 0.00000 0.00002 0.00001 2.78436 R7 2.53901 0.00000 0.00000 0.00001 0.00001 2.53902 R8 2.54499 0.00000 -0.00001 0.00001 0.00000 2.54499 R9 2.05987 0.00000 0.00001 -0.00001 0.00000 2.05987 R10 2.75560 0.00000 -0.00002 0.00000 -0.00001 2.75559 R11 2.05732 0.00000 0.00001 0.00000 0.00000 2.05732 R12 2.05731 0.00000 -0.00001 0.00002 0.00001 2.05731 R13 2.04084 0.00000 0.00000 0.00000 -0.00001 2.04083 R14 2.03993 0.00001 0.00000 0.00001 0.00002 2.03995 R15 2.03993 0.00001 0.00001 0.00001 0.00002 2.03995 R16 2.04084 -0.00001 -0.00001 0.00000 -0.00001 2.04083 A1 2.13216 0.00000 0.00006 -0.00001 0.00002 2.13218 A2 2.03051 0.00000 -0.00001 -0.00001 -0.00001 2.03051 A3 2.12051 0.00000 -0.00005 0.00002 -0.00002 2.12050 A4 2.04469 0.00000 0.00009 -0.00001 0.00004 2.04474 A5 2.09617 0.00001 -0.00005 0.00000 -0.00003 2.09614 A6 2.14232 -0.00001 -0.00004 0.00001 -0.00001 2.14231 A7 2.04466 0.00000 0.00005 0.00003 0.00005 2.04471 A8 2.14234 -0.00001 0.00002 -0.00004 0.00000 2.14234 A9 2.09618 0.00000 -0.00007 0.00001 -0.00004 2.09614 A10 2.13217 -0.00001 0.00006 -0.00002 0.00002 2.13218 A11 2.03051 0.00000 -0.00002 0.00000 -0.00001 2.03050 A12 2.12051 0.00000 -0.00004 0.00002 -0.00001 2.12050 A13 2.10622 0.00000 0.00002 -0.00001 0.00001 2.10622 A14 2.12945 0.00000 0.00001 -0.00003 -0.00002 2.12944 A15 2.04752 0.00000 -0.00003 0.00004 0.00001 2.04753 A16 2.10619 0.00000 -0.00001 0.00003 0.00001 2.10621 A17 2.12944 0.00000 0.00000 -0.00001 -0.00001 2.12943 A18 2.04755 0.00000 0.00001 -0.00002 0.00000 2.04755 A19 2.15861 0.00000 0.00003 0.00000 0.00003 2.15864 A20 2.15341 0.00000 0.00000 0.00000 0.00001 2.15342 A21 1.97116 0.00000 -0.00003 -0.00001 -0.00004 1.97112 A22 2.15342 0.00000 0.00000 0.00000 0.00000 2.15342 A23 2.15861 0.00000 0.00004 0.00000 0.00003 2.15864 A24 1.97116 0.00000 -0.00003 0.00000 -0.00003 1.97112 D1 -0.01837 0.00000 0.00535 0.00042 0.00577 -0.01260 D2 3.12108 0.00000 0.00598 0.00048 0.00646 3.12754 D3 3.12484 0.00000 0.00483 0.00049 0.00533 3.13017 D4 -0.01890 0.00000 0.00546 0.00056 0.00602 -0.01288 D5 0.00128 0.00000 -0.00046 0.00012 -0.00034 0.00094 D6 -3.14009 0.00000 -0.00049 0.00004 -0.00046 -3.14054 D7 3.14118 0.00000 0.00008 0.00004 0.00012 3.14130 D8 -0.00019 0.00000 0.00005 -0.00005 0.00001 -0.00018 D9 0.02601 0.00000 -0.00746 -0.00077 -0.00823 0.01778 D10 -3.11338 0.00000 -0.00803 -0.00086 -0.00890 -3.12227 D11 -3.11337 0.00000 -0.00811 -0.00083 -0.00894 -3.12231 D12 0.03042 0.00000 -0.00868 -0.00092 -0.00960 0.02082 D13 0.00242 0.00000 -0.00073 -0.00004 -0.00077 0.00165 D14 -3.13848 0.00000 -0.00090 -0.00008 -0.00098 -3.13945 D15 -3.14144 0.00000 -0.00007 0.00002 -0.00005 -3.14149 D16 0.00084 0.00000 -0.00024 -0.00001 -0.00025 0.00060 D17 -0.01849 0.00000 0.00522 0.00064 0.00587 -0.01262 D18 3.12477 0.00000 0.00472 0.00061 0.00532 3.13009 D19 3.12096 0.00000 0.00578 0.00073 0.00652 3.12748 D20 -0.01897 0.00000 0.00528 0.00070 0.00597 -0.01299 D21 0.00094 0.00000 -0.00021 -0.00009 -0.00031 0.00063 D22 -3.14137 0.00000 0.00002 -0.00010 -0.00008 -3.14145 D23 -3.13839 0.00000 -0.00080 -0.00019 -0.00099 -3.13938 D24 0.00249 0.00000 -0.00057 -0.00019 -0.00077 0.00173 D25 0.00141 0.00000 -0.00033 -0.00011 -0.00044 0.00096 D26 -3.13996 0.00000 -0.00039 -0.00017 -0.00056 -3.14052 D27 3.14125 0.00000 0.00020 -0.00008 0.00013 3.14138 D28 -0.00011 0.00000 0.00014 -0.00013 0.00001 -0.00010 D29 0.00782 0.00000 -0.00223 -0.00029 -0.00252 0.00530 D30 -3.13398 0.00000 -0.00220 -0.00021 -0.00241 -3.13639 D31 -3.13399 0.00000 -0.00217 -0.00024 -0.00241 -3.13640 D32 0.00739 0.00000 -0.00214 -0.00016 -0.00230 0.00509 Item Value Threshold Converged? Maximum Force 0.000011 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.020799 0.001800 NO RMS Displacement 0.005994 0.001200 NO Predicted change in Energy=-2.585693D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.235279 -2.440231 0.604496 2 6 0 -1.767038 -2.464455 0.483572 3 6 0 -1.061703 -1.155217 0.513679 4 6 0 -1.890166 0.051124 0.684988 5 6 0 -3.230942 -0.009757 0.796119 6 6 0 -3.923707 -1.292107 0.751539 7 1 0 -3.739414 -3.406055 0.569751 8 1 0 -1.358752 1.002332 0.716338 9 1 0 -3.840705 0.883372 0.921638 10 1 0 -5.008555 -1.277271 0.841619 11 6 0 0.271709 -1.045033 0.390733 12 1 0 0.932954 -1.888952 0.260853 13 1 0 0.794046 -0.100549 0.411253 14 6 0 -1.120786 -3.635335 0.354582 15 1 0 -1.622132 -4.591066 0.331428 16 1 0 -0.048027 -3.720486 0.263756 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473411 0.000000 3 C 2.526646 1.487450 0.000000 4 C 2.832430 2.526632 1.473417 0.000000 5 C 2.438020 2.875107 2.469301 1.346750 0.000000 6 C 1.346753 2.469297 2.875132 2.438029 1.458195 7 H 1.090034 2.187305 3.498507 3.922383 3.441602 8 H 3.922385 3.498498 2.187311 1.090037 2.129738 9 H 3.393148 3.962314 3.470609 2.133832 1.088689 10 H 2.133825 3.470595 3.962333 3.393157 2.183705 11 C 3.780375 2.485934 1.343593 2.441690 3.674873 12 H 4.218551 2.769615 2.140314 3.451637 4.599556 13 H 4.663359 3.486034 2.136965 2.702394 4.044366 14 C 2.441682 1.343592 2.485917 3.780356 4.218119 15 H 2.702388 2.136965 3.486022 4.663344 4.877766 16 H 3.451627 2.140311 2.769585 4.218525 4.917709 6 7 8 9 10 6 C 0.000000 7 H 2.129739 0.000000 8 H 3.441610 5.012276 0.000000 9 H 2.183696 4.305028 2.493268 0.000000 10 H 1.088682 2.493262 4.305037 2.457367 0.000000 11 C 4.218144 4.657851 2.637447 4.573024 5.304565 12 H 4.917739 4.922199 3.717380 5.559698 6.001081 13 H 4.877787 5.612820 2.438025 4.765450 5.936335 14 C 3.674868 2.637438 4.657837 5.304546 4.573009 15 H 4.044363 2.438018 5.612809 5.936318 4.765437 16 H 4.599549 3.717370 4.922178 6.001059 5.559682 11 12 13 14 15 11 C 0.000000 12 H 1.079960 0.000000 13 H 1.079494 1.800083 0.000000 14 C 2.941090 2.697496 4.020510 0.000000 15 H 4.020509 3.719525 5.099904 1.079493 0.000000 16 H 2.697480 2.077702 3.719514 1.079960 1.800082 16 16 H 0.000000 Stoichiometry C8H8 Framework group C1[X(C8H8)] Deg. of freedom 42 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 -0.690584 1.416169 0.010123 2 6 0 0.620389 0.743734 -0.000813 3 6 0 0.620427 -0.743716 0.000791 4 6 0 -0.690534 -1.416188 -0.010136 5 6 0 -1.848819 -0.729093 -0.006787 6 6 0 -1.848852 0.729039 0.006806 7 1 0 -0.675033 2.506048 0.019969 8 1 0 -0.674952 -2.506068 -0.020056 9 1 0 -2.816105 -1.228644 -0.013890 10 1 0 -2.816143 1.228565 0.013940 11 6 0 1.750440 -1.470459 0.013356 12 1 0 2.740214 -1.038541 0.023777 13 1 0 1.762435 -2.549886 0.014514 14 6 0 1.750380 1.470510 -0.013342 15 1 0 1.762345 2.549936 -0.014537 16 1 0 2.740165 1.038618 -0.023701 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2178811 2.3558082 1.3601663 Standard basis: VSTO-6G (5D, 7F) There are 40 symmetry adapted cartesian basis functions of A symmetry. There are 40 symmetry adapted basis functions of A symmetry. 40 basis functions, 240 primitive gaussians, 40 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 186.6672576715 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= 40 RedAO= F EigKep= 0.00D+00 NBF= 40 NBsUse= 40 1.00D-04 EigRej= 0.00D+00 NBFU= 40 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Exercise 2\endo_extra_work\xylylene_minimisation_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000001 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898175. 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) = 0.872905005952E-01 A.U. after 10 cycles NFock= 9 Conv=0.45D-08 -V/T= 1.0035 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 -0.000009548 -0.000000589 0.000005938 2 6 0.000004460 -0.000007471 -0.000002825 3 6 0.000003972 0.000005832 -0.000001807 4 6 0.000000874 0.000007266 0.000001968 5 6 -0.000003095 -0.000003107 0.000001448 6 6 0.000007674 0.000000001 -0.000004218 7 1 0.000001053 0.000001440 -0.000001643 8 1 -0.000001007 -0.000002610 -0.000001162 9 1 0.000001623 -0.000000346 -0.000000075 10 1 -0.000001514 0.000000397 0.000000823 11 6 -0.000007705 -0.000009343 0.000001185 12 1 -0.000000172 0.000002810 0.000001257 13 1 0.000001495 0.000001460 -0.000000994 14 6 0.000004353 0.000008538 0.000000246 15 1 -0.000000476 -0.000002562 -0.000000424 16 1 -0.000001988 -0.000001716 0.000000281 ------------------------------------------------------------------- Cartesian Forces: Max 0.000009548 RMS 0.000003842 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000006882 RMS 0.000001967 Search for a local minimum. Step number 21 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 12 13 14 15 16 17 18 19 20 21 DE= -2.68D-08 DEPred=-2.59D-08 R= 1.04D+00 Trust test= 1.04D+00 RLast= 2.50D-02 DXMaxT set to 2.62D+00 ITU= 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 ITU= 0 Eigenvalues --- 0.00002 0.00896 0.00903 0.01286 0.01579 Eigenvalues --- 0.01765 0.01954 0.02268 0.02544 0.02600 Eigenvalues --- 0.03025 0.03274 0.04284 0.12580 0.15694 Eigenvalues --- 0.15951 0.16024 0.16043 0.16055 0.16102 Eigenvalues --- 0.16207 0.21513 0.22079 0.22728 0.23682 Eigenvalues --- 0.24776 0.28500 0.30959 0.31070 0.31235 Eigenvalues --- 0.31427 0.31808 0.34266 0.35861 0.37175 Eigenvalues --- 0.37293 0.37399 0.38295 0.50557 0.56562 Eigenvalues --- 0.68511 0.76904 Eigenvalue 1 is 1.98D-05 Eigenvector: D12 D10 D11 D9 D2 1 -0.38413 -0.35649 -0.35595 -0.32830 0.26006 D19 D20 D4 D1 D17 1 0.25986 0.23960 0.23777 0.23318 0.23245 En-DIIS/RFO-DIIS IScMMF= 0 using points: 21 20 19 18 17 RFO step: Lambda=-5.46804723D-10. DidBck=F Rises=F RFO-DIIS coefs: 1.67744 0.03050 -0.70928 -0.04932 0.05066 Iteration 1 RMS(Cart)= 0.00776213 RMS(Int)= 0.00001488 Iteration 2 RMS(Cart)= 0.00002385 RMS(Int)= 0.00000644 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000644 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78434 0.00000 -0.00001 0.00002 0.00001 2.78435 R2 2.54499 0.00000 0.00000 0.00000 0.00000 2.54499 R3 2.05987 0.00000 0.00000 0.00000 0.00000 2.05987 R4 2.81087 0.00000 0.00000 0.00001 0.00000 2.81088 R5 2.53902 0.00000 0.00001 -0.00001 0.00000 2.53902 R6 2.78436 0.00000 0.00002 -0.00001 0.00000 2.78436 R7 2.53902 -0.00001 0.00000 0.00001 0.00000 2.53902 R8 2.54499 0.00000 0.00000 0.00000 0.00000 2.54499 R9 2.05987 0.00000 0.00000 0.00000 -0.00001 2.05986 R10 2.75559 0.00000 -0.00002 -0.00001 -0.00002 2.75557 R11 2.05732 0.00000 0.00001 -0.00001 0.00000 2.05732 R12 2.05731 0.00000 0.00000 0.00000 0.00001 2.05732 R13 2.04083 0.00000 -0.00001 0.00001 0.00000 2.04082 R14 2.03995 0.00000 0.00002 -0.00001 0.00001 2.03996 R15 2.03995 0.00000 0.00003 -0.00001 0.00002 2.03996 R16 2.04083 0.00000 -0.00002 0.00001 -0.00001 2.04082 A1 2.13218 0.00000 0.00003 0.00000 0.00001 2.13219 A2 2.03051 0.00000 -0.00001 0.00000 0.00000 2.03051 A3 2.12050 0.00000 -0.00002 0.00001 -0.00001 2.12049 A4 2.04474 0.00000 0.00006 -0.00001 0.00003 2.04476 A5 2.09614 0.00000 -0.00004 0.00001 -0.00002 2.09611 A6 2.14231 0.00000 -0.00001 0.00000 0.00000 2.14231 A7 2.04471 0.00000 0.00006 0.00001 0.00004 2.04475 A8 2.14234 -0.00001 0.00001 -0.00003 -0.00001 2.14233 A9 2.09614 0.00000 -0.00007 0.00002 -0.00003 2.09611 A10 2.13218 0.00000 0.00002 0.00000 0.00001 2.13220 A11 2.03050 0.00000 -0.00001 0.00000 0.00000 2.03050 A12 2.12050 0.00000 -0.00002 0.00000 -0.00001 2.12049 A13 2.10622 0.00000 0.00001 0.00000 0.00001 2.10623 A14 2.12944 0.00000 -0.00003 0.00001 -0.00002 2.12942 A15 2.04753 0.00000 0.00001 0.00000 0.00001 2.04754 A16 2.10621 0.00000 0.00001 0.00001 0.00002 2.10622 A17 2.12943 0.00000 -0.00001 0.00000 -0.00001 2.12942 A18 2.04755 0.00000 0.00000 -0.00001 -0.00001 2.04754 A19 2.15864 0.00000 0.00005 -0.00002 0.00003 2.15867 A20 2.15342 0.00000 0.00001 0.00000 0.00001 2.15343 A21 1.97112 0.00000 -0.00006 0.00002 -0.00004 1.97108 A22 2.15342 0.00000 0.00000 0.00000 0.00000 2.15342 A23 2.15864 0.00000 0.00006 -0.00002 0.00004 2.15868 A24 1.97112 0.00000 -0.00006 0.00002 -0.00004 1.97109 D1 -0.01260 0.00000 0.00717 0.00038 0.00755 -0.00505 D2 3.12754 0.00000 0.00802 0.00040 0.00842 3.13596 D3 3.13017 0.00000 0.00653 0.00028 0.00681 3.13698 D4 -0.01288 0.00000 0.00738 0.00029 0.00768 -0.00521 D5 0.00094 0.00000 -0.00052 -0.00007 -0.00059 0.00035 D6 -3.14054 0.00000 -0.00057 -0.00005 -0.00062 -3.14116 D7 3.14130 0.00000 0.00015 0.00004 0.00019 3.14149 D8 -0.00018 0.00000 0.00010 0.00006 0.00016 -0.00002 D9 0.01778 0.00000 -0.01014 -0.00050 -0.01064 0.00714 D10 -3.12227 0.00000 -0.01100 -0.00058 -0.01158 -3.13385 D11 -3.12231 0.00000 -0.01102 -0.00052 -0.01154 -3.13385 D12 0.02082 0.00000 -0.01188 -0.00059 -0.01247 0.00835 D13 0.00165 0.00000 -0.00096 -0.00002 -0.00098 0.00066 D14 -3.13945 0.00000 -0.00119 -0.00008 -0.00127 -3.14073 D15 -3.14149 0.00000 -0.00006 0.00000 -0.00006 -3.14155 D16 0.00060 0.00000 -0.00029 -0.00006 -0.00035 0.00024 D17 -0.01262 0.00000 0.00722 0.00034 0.00756 -0.00506 D18 3.13009 0.00000 0.00657 0.00032 0.00689 3.13698 D19 3.12748 0.00000 0.00805 0.00041 0.00846 3.13594 D20 -0.01299 0.00000 0.00740 0.00039 0.00780 -0.00520 D21 0.00063 0.00000 -0.00038 -0.00001 -0.00039 0.00024 D22 -3.14145 0.00000 -0.00004 -0.00005 -0.00008 -3.14153 D23 -3.13938 0.00000 -0.00126 -0.00009 -0.00135 -3.14073 D24 0.00173 0.00000 -0.00092 -0.00012 -0.00104 0.00068 D25 0.00096 0.00000 -0.00057 -0.00002 -0.00059 0.00037 D26 -3.14052 0.00000 -0.00066 -0.00001 -0.00066 -3.14118 D27 3.14138 0.00000 0.00011 0.00000 0.00011 3.14149 D28 -0.00010 0.00000 0.00002 0.00002 0.00004 -0.00006 D29 0.00530 0.00000 -0.00302 -0.00013 -0.00315 0.00216 D30 -3.13639 0.00000 -0.00297 -0.00014 -0.00312 -3.13951 D31 -3.13640 0.00000 -0.00294 -0.00014 -0.00308 -3.13948 D32 0.00509 0.00000 -0.00289 -0.00016 -0.00305 0.00204 Item Value Threshold Converged? Maximum Force 0.000007 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.026998 0.001800 NO RMS Displacement 0.007762 0.001200 NO Predicted change in Energy=-1.589745D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.234812 -2.440664 0.610336 2 6 0 -1.767102 -2.464410 0.482988 3 6 0 -1.061670 -1.155250 0.514241 4 6 0 -1.890703 0.051593 0.679148 5 6 0 -3.231314 -0.009438 0.792191 6 6 0 -3.923395 -1.292393 0.755487 7 1 0 -3.738480 -3.406918 0.581276 8 1 0 -1.359801 1.003255 0.704735 9 1 0 -3.841423 0.884026 0.913572 10 1 0 -5.007896 -1.277882 0.849758 11 6 0 0.272465 -1.045627 0.398864 12 1 0 0.934328 -1.889983 0.275140 13 1 0 0.794890 -0.101201 0.420213 14 6 0 -1.121472 -3.634778 0.346444 15 1 0 -1.622891 -4.590460 0.322439 16 1 0 -0.049221 -3.719555 0.249512 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473416 0.000000 3 C 2.526672 1.487451 0.000000 4 C 2.832438 2.526663 1.473418 0.000000 5 C 2.438020 2.875137 2.469311 1.346752 0.000000 6 C 1.346753 2.469308 2.875149 2.438024 1.458183 7 H 1.090034 2.187308 3.498545 3.922392 3.441595 8 H 3.922391 3.498538 2.187307 1.090034 2.129732 9 H 3.393154 3.962352 3.470611 2.133824 1.088689 10 H 2.133826 3.470608 3.962362 3.393155 2.183691 11 C 3.780455 2.485932 1.343594 2.441669 3.674896 12 H 4.218689 2.769638 2.140330 3.451629 4.599606 13 H 4.663446 3.486044 2.136978 2.702371 4.044393 14 C 2.441669 1.343593 2.485918 3.780441 4.218200 15 H 2.702368 2.136975 3.486033 4.663434 4.877853 16 H 3.451629 2.140330 2.769620 4.218673 4.917843 6 7 8 9 10 6 C 0.000000 7 H 2.129733 0.000000 8 H 3.441597 5.012283 0.000000 9 H 2.183692 4.305023 2.493246 0.000000 10 H 1.088687 2.493250 4.305022 2.457352 0.000000 11 C 4.218213 4.657967 2.637378 4.573025 5.304664 12 H 4.917858 4.922393 3.717312 5.559723 6.001241 13 H 4.877865 5.612945 2.437923 4.765446 5.936448 14 C 3.674896 2.637384 4.657952 5.304654 4.573027 15 H 4.044391 2.437926 5.612932 5.936439 4.765448 16 H 4.599603 3.717316 4.922376 6.001227 5.559723 11 12 13 14 15 11 C 0.000000 12 H 1.079958 0.000000 13 H 1.079502 1.800064 0.000000 14 C 2.941006 2.697352 4.020454 0.000000 15 H 4.020455 3.719433 5.099870 1.079502 0.000000 16 H 2.697347 2.077344 3.719429 1.079956 1.800064 16 16 H 0.000000 Stoichiometry C8H8 Framework group C1[X(C8H8)] Deg. of freedom 42 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 -0.690605 1.416209 0.004059 2 6 0 0.620391 0.743732 -0.000325 3 6 0 0.620413 -0.743719 0.000323 4 6 0 -0.690573 -1.416218 -0.004065 5 6 0 -1.848853 -0.729102 -0.002731 6 6 0 -1.848872 0.729070 0.002738 7 1 0 -0.675070 2.506124 0.008039 8 1 0 -0.675017 -2.506133 -0.008036 9 1 0 -2.816141 -1.228692 -0.005601 10 1 0 -2.816170 1.228635 0.005589 11 6 0 1.750475 -1.470480 0.005361 12 1 0 2.740312 -1.038606 0.009522 13 1 0 1.762474 -2.549914 0.005827 14 6 0 1.750442 1.470506 -0.005357 15 1 0 1.762422 2.549942 -0.005840 16 1 0 2.740285 1.038651 -0.009520 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2179595 2.3558032 1.3601134 Standard basis: VSTO-6G (5D, 7F) There are 40 symmetry adapted cartesian basis functions of A symmetry. There are 40 symmetry adapted basis functions of A symmetry. 40 basis functions, 240 primitive gaussians, 40 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 186.6670380686 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= 40 RedAO= F EigKep= 0.00D+00 NBF= 40 NBsUse= 40 1.00D-04 EigRej= 0.00D+00 NBFU= 40 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Exercise 2\endo_extra_work\xylylene_minimisation_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000003 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898175. 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) = 0.872904828722E-01 A.U. after 10 cycles NFock= 9 Conv=0.43D-08 -V/T= 1.0035 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 -0.000005034 0.000001872 -0.000001426 2 6 0.000001950 -0.000006043 -0.000000543 3 6 0.000003643 0.000005580 -0.000000402 4 6 -0.000002059 0.000002458 0.000000280 5 6 0.000002965 0.000002196 -0.000000041 6 6 0.000002104 -0.000004455 0.000001729 7 1 0.000001257 0.000000624 0.000000632 8 1 -0.000000025 -0.000001131 -0.000000032 9 1 0.000000423 -0.000000140 -0.000000399 10 1 -0.000000293 -0.000000389 -0.000000757 11 6 -0.000001688 -0.000003524 0.000001433 12 1 -0.000001484 0.000000213 -0.000000172 13 1 -0.000001756 -0.000000595 -0.000000511 14 6 0.000000148 0.000000625 0.000000330 15 1 -0.000000024 0.000001531 -0.000000024 16 1 -0.000000126 0.000001178 -0.000000097 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006043 RMS 0.000002040 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000005277 RMS 0.000001402 Search for a local minimum. Step number 22 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 12 13 14 15 16 17 18 19 20 21 22 DE= -1.77D-08 DEPred=-1.59D-08 R= 1.11D+00 Trust test= 1.11D+00 RLast= 3.24D-02 DXMaxT set to 2.62D+00 ITU= 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0 ITU= 1 0 Eigenvalues --- 0.00002 0.00894 0.00901 0.01290 0.01589 Eigenvalues --- 0.01789 0.01963 0.02278 0.02541 0.02618 Eigenvalues --- 0.03038 0.03307 0.04304 0.13166 0.15681 Eigenvalues --- 0.15939 0.16007 0.16036 0.16054 0.16082 Eigenvalues --- 0.16177 0.21410 0.22044 0.22714 0.23509 Eigenvalues --- 0.24945 0.28495 0.30989 0.31081 0.31177 Eigenvalues --- 0.31429 0.31804 0.34324 0.35902 0.37206 Eigenvalues --- 0.37297 0.37424 0.38486 0.50540 0.56716 Eigenvalues --- 0.68501 0.76935 Eigenvalue 1 is 1.58D-05 Eigenvector: D12 D11 D10 D9 D19 1 -0.38377 -0.35648 -0.35574 -0.32844 0.25985 D2 D4 D20 D17 D1 1 0.25900 0.23944 0.23893 0.23331 0.23175 En-DIIS/RFO-DIIS IScMMF= 0 using points: 22 21 20 19 18 RFO step: Lambda=-2.42882605D-10. DidBck=F Rises=F RFO-DIIS coefs: 1.07635 0.34779 -0.41021 -0.04811 0.03417 Iteration 1 RMS(Cart)= 0.00308328 RMS(Int)= 0.00000372 Iteration 2 RMS(Cart)= 0.00000376 RMS(Int)= 0.00000306 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000306 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78435 0.00000 0.00000 0.00000 0.00000 2.78435 R2 2.54499 0.00000 0.00000 0.00000 0.00000 2.54499 R3 2.05987 0.00000 0.00000 0.00000 0.00000 2.05986 R4 2.81088 0.00000 0.00000 0.00001 0.00000 2.81088 R5 2.53902 0.00000 0.00000 0.00000 0.00000 2.53902 R6 2.78436 0.00000 0.00001 0.00000 0.00000 2.78436 R7 2.53902 -0.00001 0.00000 -0.00001 -0.00001 2.53902 R8 2.54499 0.00000 0.00000 0.00000 0.00000 2.54499 R9 2.05986 0.00000 0.00000 0.00000 0.00000 2.05986 R10 2.75557 0.00000 -0.00001 0.00001 0.00000 2.75557 R11 2.05732 0.00000 0.00000 0.00000 0.00000 2.05732 R12 2.05732 0.00000 0.00000 0.00000 0.00000 2.05732 R13 2.04082 0.00000 0.00000 0.00000 0.00000 2.04082 R14 2.03996 0.00000 0.00001 -0.00001 0.00000 2.03996 R15 2.03996 0.00000 0.00001 -0.00001 0.00000 2.03996 R16 2.04082 0.00000 0.00000 0.00000 0.00000 2.04082 A1 2.13219 0.00000 0.00001 0.00000 0.00000 2.13219 A2 2.03051 0.00000 0.00000 0.00000 0.00000 2.03050 A3 2.12049 0.00000 -0.00001 0.00001 0.00000 2.12049 A4 2.04476 0.00000 0.00002 0.00000 0.00000 2.04476 A5 2.09611 0.00000 -0.00001 0.00001 0.00000 2.09611 A6 2.14231 0.00000 0.00000 -0.00001 0.00000 2.14231 A7 2.04475 0.00000 0.00002 0.00000 0.00001 2.04476 A8 2.14233 -0.00001 0.00000 -0.00002 -0.00001 2.14232 A9 2.09611 0.00000 -0.00002 0.00001 0.00000 2.09611 A10 2.13220 0.00000 0.00001 0.00000 0.00000 2.13219 A11 2.03050 0.00000 0.00000 0.00000 0.00000 2.03050 A12 2.12049 0.00000 0.00000 0.00000 0.00000 2.12049 A13 2.10623 0.00000 0.00000 0.00000 0.00000 2.10623 A14 2.12942 0.00000 -0.00001 0.00000 0.00000 2.12941 A15 2.04754 0.00000 0.00001 0.00000 0.00000 2.04754 A16 2.10622 0.00000 0.00001 0.00000 0.00001 2.10623 A17 2.12942 0.00000 0.00000 0.00000 -0.00001 2.12942 A18 2.04754 0.00000 0.00000 0.00000 0.00000 2.04754 A19 2.15867 0.00000 0.00001 -0.00001 0.00000 2.15867 A20 2.15343 0.00000 0.00000 -0.00001 0.00000 2.15343 A21 1.97108 0.00000 -0.00002 0.00002 0.00000 1.97109 A22 2.15342 0.00000 0.00000 0.00000 0.00000 2.15342 A23 2.15868 0.00000 0.00001 -0.00001 0.00000 2.15868 A24 1.97109 0.00000 -0.00001 0.00002 0.00000 1.97109 D1 -0.00505 0.00000 0.00283 0.00014 0.00298 -0.00207 D2 3.13596 0.00000 0.00317 0.00016 0.00333 3.13929 D3 3.13698 0.00000 0.00261 0.00013 0.00274 3.13971 D4 -0.00521 0.00000 0.00295 0.00014 0.00309 -0.00212 D5 0.00035 0.00000 -0.00018 -0.00002 -0.00020 0.00016 D6 -3.14116 0.00000 -0.00022 -0.00003 -0.00025 -3.14141 D7 3.14149 0.00000 0.00006 0.00000 0.00006 3.14155 D8 -0.00002 0.00000 0.00001 -0.00001 0.00000 -0.00002 D9 0.00714 0.00000 -0.00403 -0.00020 -0.00423 0.00291 D10 -3.13385 0.00000 -0.00438 -0.00020 -0.00458 -3.13843 D11 -3.13385 0.00000 -0.00438 -0.00021 -0.00459 -3.13844 D12 0.00835 0.00000 -0.00472 -0.00022 -0.00494 0.00341 D13 0.00066 0.00000 -0.00038 -0.00002 -0.00040 0.00027 D14 -3.14073 0.00000 -0.00048 -0.00003 -0.00051 -3.14123 D15 -3.14155 0.00000 -0.00002 0.00000 -0.00003 -3.14158 D16 0.00024 0.00000 -0.00012 -0.00001 -0.00014 0.00011 D17 -0.00506 0.00000 0.00288 0.00013 0.00301 -0.00205 D18 3.13698 0.00000 0.00262 0.00012 0.00274 3.13972 D19 3.13594 0.00000 0.00321 0.00014 0.00335 3.13929 D20 -0.00520 0.00000 0.00295 0.00013 0.00308 -0.00212 D21 0.00024 0.00000 -0.00015 0.00000 -0.00015 0.00008 D22 -3.14153 0.00000 -0.00004 -0.00001 -0.00005 -3.14158 D23 -3.14073 0.00000 -0.00051 -0.00001 -0.00051 -3.14124 D24 0.00068 0.00000 -0.00039 -0.00002 -0.00041 0.00028 D25 0.00037 0.00000 -0.00022 -0.00001 -0.00023 0.00014 D26 -3.14118 0.00000 -0.00027 0.00001 -0.00025 -3.14143 D27 3.14149 0.00000 0.00005 0.00001 0.00006 3.14154 D28 -0.00006 0.00000 0.00000 0.00003 0.00003 -0.00003 D29 0.00216 0.00000 -0.00122 -0.00006 -0.00128 0.00088 D30 -3.13951 0.00000 -0.00118 -0.00005 -0.00123 -3.14074 D31 -3.13948 0.00000 -0.00118 -0.00008 -0.00126 -3.14073 D32 0.00204 0.00000 -0.00114 -0.00007 -0.00120 0.00084 Item Value Threshold Converged? Maximum Force 0.000005 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.010707 0.001800 NO RMS Displacement 0.003083 0.001200 NO Predicted change in Energy=-2.648588D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.234616 -2.440833 0.612643 2 6 0 -1.767125 -2.464393 0.482757 3 6 0 -1.061657 -1.155262 0.514476 4 6 0 -1.890913 0.051774 0.676831 5 6 0 -3.231456 -0.009315 0.790628 6 6 0 -3.923260 -1.292508 0.757063 7 1 0 -3.738084 -3.407256 0.585868 8 1 0 -1.360209 1.003604 0.700134 9 1 0 -3.841707 0.884275 0.910352 10 1 0 -5.007619 -1.278123 0.852985 11 6 0 0.272750 -1.045870 0.402098 12 1 0 0.934829 -1.890409 0.280806 13 1 0 0.795210 -0.101472 0.423772 14 6 0 -1.121747 -3.634546 0.343210 15 1 0 -1.623190 -4.590206 0.318861 16 1 0 -0.049704 -3.719146 0.243861 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473416 0.000000 3 C 2.526674 1.487453 0.000000 4 C 2.832446 2.526675 1.473418 0.000000 5 C 2.438025 2.875146 2.469308 1.346751 0.000000 6 C 1.346751 2.469308 2.875145 2.438025 1.458185 7 H 1.090033 2.187305 3.498548 3.922398 3.441599 8 H 3.922398 3.498549 2.187305 1.090032 2.129733 9 H 3.393159 3.962362 3.470606 2.133820 1.088689 10 H 2.133822 3.470607 3.962361 3.393158 2.183694 11 C 3.780459 2.485921 1.343591 2.441667 3.674897 12 H 4.218691 2.769620 2.140327 3.451627 4.599605 13 H 4.663452 3.486035 2.136973 2.702366 4.044394 14 C 2.441672 1.343593 2.485919 3.780460 4.218217 15 H 2.702371 2.136974 3.486033 4.663454 4.877873 16 H 3.451630 2.140330 2.769618 4.218691 4.917861 6 7 8 9 10 6 C 0.000000 7 H 2.129732 0.000000 8 H 3.441599 5.012289 0.000000 9 H 2.183697 4.305028 2.493244 0.000000 10 H 1.088688 2.493246 4.305026 2.457358 0.000000 11 C 4.218215 4.657973 2.637372 4.573024 5.304672 12 H 4.917859 4.922399 3.717304 5.559721 6.001248 13 H 4.877870 5.612953 2.437909 4.765445 5.936461 14 C 3.674901 2.637379 4.657971 5.304675 4.573030 15 H 4.044398 2.437917 5.612953 5.936465 4.765453 16 H 4.599608 3.717311 4.922396 6.001249 5.559726 11 12 13 14 15 11 C 0.000000 12 H 1.079957 0.000000 13 H 1.079501 1.800064 0.000000 14 C 2.940974 2.697297 4.020426 0.000000 15 H 4.020427 3.719383 5.099843 1.079502 0.000000 16 H 2.697299 2.077245 3.719384 1.079955 1.800064 16 16 H 0.000000 Stoichiometry C8H8 Framework group C1[X(C8H8)] Deg. of freedom 42 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 -0.690594 1.416223 0.001661 2 6 0 0.620399 0.743727 -0.000132 3 6 0 0.620398 -0.743726 0.000129 4 6 0 -0.690597 -1.416221 -0.001653 5 6 0 -1.848866 -0.729090 -0.001116 6 6 0 -1.848865 0.729093 0.001113 7 1 0 -0.675048 2.506143 0.003281 8 1 0 -0.675050 -2.506141 -0.003267 9 1 0 -2.816159 -1.228676 -0.002290 10 1 0 -2.816159 1.228677 0.002274 11 6 0 1.750465 -1.470488 0.002185 12 1 0 2.740309 -1.038619 0.003874 13 1 0 1.762460 -2.549922 0.002383 14 6 0 1.750471 1.470483 -0.002184 15 1 0 1.762470 2.549919 -0.002380 16 1 0 2.740314 1.038612 -0.003891 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2179813 2.3558019 1.3601064 Standard basis: VSTO-6G (5D, 7F) There are 40 symmetry adapted cartesian basis functions of A symmetry. There are 40 symmetry adapted basis functions of A symmetry. 40 basis functions, 240 primitive gaussians, 40 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 186.6670652226 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= 40 RedAO= F EigKep= 0.00D+00 NBF= 40 NBsUse= 40 1.00D-04 EigRej= 0.00D+00 NBFU= 40 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Exercise 2\endo_extra_work\xylylene_minimisation_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000005 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898175. 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) = 0.872904800501E-01 A.U. after 9 cycles NFock= 8 Conv=0.43D-08 -V/T= 1.0035 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 -0.000001928 0.000000501 0.000000646 2 6 0.000000638 -0.000003737 -0.000000621 3 6 0.000000635 0.000003172 -0.000001154 4 6 -0.000001619 0.000000154 0.000000840 5 6 0.000001645 0.000000616 -0.000000137 6 6 0.000000405 -0.000000960 0.000000169 7 1 0.000000635 0.000000353 -0.000000118 8 1 0.000000038 -0.000000483 -0.000000053 9 1 -0.000000198 -0.000000469 -0.000000297 10 1 0.000000250 0.000000004 -0.000000215 11 6 0.000001853 -0.000000902 0.000000774 12 1 -0.000000690 -0.000000392 -0.000000253 13 1 -0.000001050 -0.000000372 -0.000000086 14 6 -0.000000825 0.000000007 0.000000998 15 1 -0.000000024 0.000001467 -0.000000190 16 1 0.000000235 0.000001041 -0.000000305 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003737 RMS 0.000001037 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000002537 RMS 0.000000660 Search for a local minimum. Step number 23 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 12 13 14 15 16 17 18 19 20 21 22 23 DE= -2.82D-09 DEPred=-2.65D-09 R= 1.07D+00 Trust test= 1.07D+00 RLast= 1.29D-02 DXMaxT set to 2.62D+00 ITU= 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 0 1 0 Eigenvalues --- 0.00001 0.00888 0.00899 0.01310 0.01619 Eigenvalues --- 0.01790 0.01980 0.02293 0.02528 0.02629 Eigenvalues --- 0.03053 0.03351 0.04322 0.13737 0.15666 Eigenvalues --- 0.15919 0.15965 0.16034 0.16057 0.16068 Eigenvalues --- 0.16176 0.21318 0.22010 0.22668 0.23395 Eigenvalues --- 0.24994 0.28438 0.31006 0.31075 0.31136 Eigenvalues --- 0.31426 0.31833 0.34405 0.36116 0.37201 Eigenvalues --- 0.37296 0.37360 0.38565 0.50527 0.57262 Eigenvalues --- 0.68513 0.76987 Eigenvalue 1 is 1.34D-05 Eigenvector: D12 D10 D11 D9 D2 1 -0.38461 -0.35687 -0.35581 -0.32807 0.26000 D19 D20 D4 D1 D17 1 0.25988 0.23963 0.23796 0.23303 0.23188 En-DIIS/RFO-DIIS IScMMF= 0 using points: 23 22 21 20 19 RFO step: Lambda=-5.77939021D-11. DidBck=F Rises=F RFO-DIIS coefs: 1.43590 -0.26970 -0.24388 0.02139 0.05630 Iteration 1 RMS(Cart)= 0.00192439 RMS(Int)= 0.00000083 Iteration 2 RMS(Cart)= 0.00000147 RMS(Int)= 0.00000003 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78435 0.00000 0.00000 0.00000 0.00000 2.78436 R2 2.54499 0.00000 0.00000 0.00000 0.00000 2.54499 R3 2.05986 0.00000 0.00000 0.00000 0.00000 2.05986 R4 2.81088 0.00000 0.00000 0.00000 0.00001 2.81089 R5 2.53902 0.00000 0.00000 0.00000 0.00000 2.53902 R6 2.78436 0.00000 0.00000 0.00000 0.00000 2.78436 R7 2.53902 0.00000 0.00000 0.00000 0.00000 2.53902 R8 2.54499 0.00000 0.00000 0.00000 0.00000 2.54499 R9 2.05986 0.00000 0.00000 0.00000 0.00000 2.05986 R10 2.75557 0.00000 0.00000 0.00000 0.00000 2.75557 R11 2.05732 0.00000 0.00000 0.00000 0.00000 2.05732 R12 2.05732 0.00000 0.00000 0.00000 0.00000 2.05732 R13 2.04082 0.00000 0.00000 0.00000 0.00000 2.04082 R14 2.03996 0.00000 0.00000 0.00000 0.00000 2.03996 R15 2.03996 0.00000 0.00000 0.00000 0.00000 2.03996 R16 2.04082 0.00000 0.00000 0.00000 0.00000 2.04082 A1 2.13219 0.00000 0.00000 0.00000 0.00000 2.13219 A2 2.03050 0.00000 0.00000 0.00000 0.00000 2.03050 A3 2.12049 0.00000 0.00000 0.00000 0.00000 2.12050 A4 2.04476 0.00000 0.00000 0.00000 0.00000 2.04476 A5 2.09611 0.00000 0.00000 0.00000 0.00000 2.09612 A6 2.14231 0.00000 0.00000 0.00000 0.00000 2.14231 A7 2.04476 0.00000 0.00001 0.00000 0.00000 2.04476 A8 2.14232 0.00000 -0.00001 0.00000 -0.00001 2.14230 A9 2.09611 0.00000 0.00000 0.00001 0.00001 2.09612 A10 2.13219 0.00000 0.00000 0.00000 0.00000 2.13219 A11 2.03050 0.00000 0.00000 0.00000 0.00000 2.03050 A12 2.12049 0.00000 0.00000 0.00000 0.00000 2.12050 A13 2.10623 0.00000 0.00000 0.00000 0.00000 2.10623 A14 2.12941 0.00000 0.00000 0.00000 0.00000 2.12942 A15 2.04754 0.00000 0.00000 -0.00001 0.00000 2.04754 A16 2.10623 0.00000 0.00000 0.00000 0.00000 2.10623 A17 2.12942 0.00000 0.00000 0.00000 0.00000 2.12942 A18 2.04754 0.00000 0.00000 0.00000 0.00000 2.04754 A19 2.15867 0.00000 0.00000 0.00000 0.00000 2.15867 A20 2.15343 0.00000 0.00000 0.00000 0.00000 2.15342 A21 1.97109 0.00000 0.00000 0.00001 0.00001 1.97109 A22 2.15342 0.00000 0.00000 0.00000 0.00000 2.15342 A23 2.15868 0.00000 0.00000 -0.00001 -0.00001 2.15867 A24 1.97109 0.00000 0.00000 0.00001 0.00001 1.97109 D1 -0.00207 0.00000 0.00180 0.00007 0.00187 -0.00020 D2 3.13929 0.00000 0.00200 0.00008 0.00209 3.14138 D3 3.13971 0.00000 0.00163 0.00006 0.00169 3.14141 D4 -0.00212 0.00000 0.00184 0.00007 0.00191 -0.00020 D5 0.00016 0.00000 -0.00013 -0.00001 -0.00014 0.00002 D6 -3.14141 0.00000 -0.00015 -0.00001 -0.00016 -3.14157 D7 3.14155 0.00000 0.00004 0.00000 0.00004 -3.14159 D8 -0.00002 0.00000 0.00002 0.00000 0.00002 0.00000 D9 0.00291 0.00000 -0.00255 -0.00009 -0.00263 0.00028 D10 -3.13843 0.00000 -0.00276 -0.00011 -0.00287 -3.14130 D11 -3.13844 0.00000 -0.00276 -0.00010 -0.00286 -3.14130 D12 0.00341 0.00000 -0.00297 -0.00012 -0.00310 0.00031 D13 0.00027 0.00000 -0.00023 -0.00001 -0.00024 0.00003 D14 -3.14123 0.00000 -0.00031 -0.00002 -0.00033 -3.14156 D15 -3.14158 0.00000 -0.00002 0.00000 -0.00001 -3.14159 D16 0.00011 0.00000 -0.00009 -0.00001 -0.00010 0.00001 D17 -0.00205 0.00000 0.00181 0.00005 0.00185 -0.00019 D18 3.13972 0.00000 0.00165 0.00005 0.00169 3.14141 D19 3.13929 0.00000 0.00202 0.00007 0.00209 3.14138 D20 -0.00212 0.00000 0.00186 0.00007 0.00193 -0.00020 D21 0.00008 0.00000 -0.00009 0.00001 -0.00008 0.00000 D22 -3.14158 0.00000 -0.00003 0.00002 -0.00001 -3.14159 D23 -3.14124 0.00000 -0.00032 -0.00001 -0.00033 -3.14157 D24 0.00028 0.00000 -0.00025 -0.00001 -0.00026 0.00002 D25 0.00014 0.00000 -0.00014 0.00002 -0.00012 0.00001 D26 -3.14143 0.00000 -0.00015 0.00001 -0.00015 -3.14158 D27 3.14154 0.00000 0.00003 0.00002 0.00005 3.14159 D28 -0.00003 0.00000 0.00002 0.00000 0.00002 -0.00001 D29 0.00088 0.00000 -0.00076 -0.00004 -0.00080 0.00008 D30 -3.14074 0.00000 -0.00074 -0.00004 -0.00078 -3.14151 D31 -3.14073 0.00000 -0.00075 -0.00002 -0.00077 -3.14151 D32 0.00084 0.00000 -0.00073 -0.00003 -0.00075 0.00008 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.006686 0.001800 NO RMS Displacement 0.001924 0.001200 NO Predicted change in Energy=-5.804172D-10 Optimization completed on the basis of negligible forces. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4734 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3468 -DE/DX = 0.0 ! ! R3 R(1,7) 1.09 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4875 -DE/DX = 0.0 ! ! R5 R(2,14) 1.3436 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4734 -DE/DX = 0.0 ! ! R7 R(3,11) 1.3436 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3468 -DE/DX = 0.0 ! ! R9 R(4,8) 1.09 -DE/DX = 0.0 ! ! R10 R(5,6) 1.4582 -DE/DX = 0.0 ! ! R11 R(5,9) 1.0887 -DE/DX = 0.0 ! ! R12 R(6,10) 1.0887 -DE/DX = 0.0 ! ! R13 R(11,12) 1.08 -DE/DX = 0.0 ! ! R14 R(11,13) 1.0795 -DE/DX = 0.0 ! ! R15 R(14,15) 1.0795 -DE/DX = 0.0 ! ! R16 R(14,16) 1.08 -DE/DX = 0.0 ! ! A1 A(2,1,6) 122.1657 -DE/DX = 0.0 ! ! A2 A(2,1,7) 116.3392 -DE/DX = 0.0 ! ! A3 A(6,1,7) 121.4952 -DE/DX = 0.0 ! ! A4 A(1,2,3) 117.1562 -DE/DX = 0.0 ! ! A5 A(1,2,14) 120.0985 -DE/DX = 0.0 ! ! A6 A(3,2,14) 122.7453 -DE/DX = 0.0 ! ! A7 A(2,3,4) 117.1562 -DE/DX = 0.0 ! ! A8 A(2,3,11) 122.7456 -DE/DX = 0.0 ! ! A9 A(4,3,11) 120.0981 -DE/DX = 0.0 ! ! A10 A(3,4,5) 122.1656 -DE/DX = 0.0 ! ! A11 A(3,4,8) 116.3391 -DE/DX = 0.0 ! ! A12 A(5,4,8) 121.4953 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.678 -DE/DX = 0.0 ! ! A14 A(4,5,9) 122.0065 -DE/DX = 0.0 ! ! A15 A(6,5,9) 117.3155 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.678 -DE/DX = 0.0 ! ! A17 A(1,6,10) 122.0067 -DE/DX = 0.0 ! ! A18 A(5,6,10) 117.3153 -DE/DX = 0.0 ! ! A19 A(3,11,12) 123.6828 -DE/DX = 0.0 ! ! A20 A(3,11,13) 123.3823 -DE/DX = 0.0 ! ! A21 A(12,11,13) 112.9349 -DE/DX = 0.0 ! ! A22 A(2,14,15) 123.3821 -DE/DX = 0.0 ! ! A23 A(2,14,16) 123.683 -DE/DX = 0.0 ! ! A24 A(15,14,16) 112.9349 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.1185 -DE/DX = 0.0 ! ! D2 D(6,1,2,14) 179.8679 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 179.8924 -DE/DX = 0.0 ! ! D4 D(7,1,2,14) -0.1212 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.009 -DE/DX = 0.0 ! ! D6 D(2,1,6,10) -179.9896 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) -180.0024 -DE/DX = 0.0 ! ! D8 D(7,1,6,10) -0.001 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.1666 -DE/DX = 0.0 ! ! D10 D(1,2,3,11) -179.8187 -DE/DX = 0.0 ! ! D11 D(14,2,3,4) -179.8194 -DE/DX = 0.0 ! ! D12 D(14,2,3,11) 0.1953 -DE/DX = 0.0 ! ! D13 D(1,2,14,15) 0.0153 -DE/DX = 0.0 ! ! D14 D(1,2,14,16) -179.9794 -DE/DX = 0.0 ! ! D15 D(3,2,14,15) -179.9991 -DE/DX = 0.0 ! ! D16 D(3,2,14,16) 0.0062 -DE/DX = 0.0 ! ! D17 D(2,3,4,5) -0.1174 -DE/DX = 0.0 ! ! D18 D(2,3,4,8) 179.8927 -DE/DX = 0.0 ! ! D19 D(11,3,4,5) 179.8683 -DE/DX = 0.0 ! ! D20 D(11,3,4,8) -0.1216 -DE/DX = 0.0 ! ! D21 D(2,3,11,12) 0.0048 -DE/DX = 0.0 ! ! D22 D(2,3,11,13) -179.9992 -DE/DX = 0.0 ! ! D23 D(4,3,11,12) -179.9801 -DE/DX = 0.0 ! ! D24 D(4,3,11,13) 0.016 -DE/DX = 0.0 ! ! D25 D(3,4,5,6) 0.0079 -DE/DX = 0.0 ! ! D26 D(3,4,5,9) -179.9909 -DE/DX = 0.0 ! ! D27 D(8,4,5,6) 179.9972 -DE/DX = 0.0 ! ! D28 D(8,4,5,9) -0.0016 -DE/DX = 0.0 ! ! D29 D(4,5,6,1) 0.0503 -DE/DX = 0.0 ! ! D30 D(4,5,6,10) -179.951 -DE/DX = 0.0 ! ! D31 D(9,5,6,1) -179.9508 -DE/DX = 0.0 ! ! D32 D(9,5,6,10) 0.0479 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.234616 -2.440833 0.612643 2 6 0 -1.767125 -2.464393 0.482757 3 6 0 -1.061657 -1.155262 0.514476 4 6 0 -1.890913 0.051774 0.676831 5 6 0 -3.231456 -0.009315 0.790628 6 6 0 -3.923260 -1.292508 0.757063 7 1 0 -3.738084 -3.407256 0.585868 8 1 0 -1.360209 1.003604 0.700134 9 1 0 -3.841707 0.884275 0.910352 10 1 0 -5.007619 -1.278123 0.852985 11 6 0 0.272750 -1.045870 0.402098 12 1 0 0.934829 -1.890409 0.280806 13 1 0 0.795210 -0.101472 0.423772 14 6 0 -1.121747 -3.634546 0.343210 15 1 0 -1.623190 -4.590206 0.318861 16 1 0 -0.049704 -3.719146 0.243861 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473416 0.000000 3 C 2.526674 1.487453 0.000000 4 C 2.832446 2.526675 1.473418 0.000000 5 C 2.438025 2.875146 2.469308 1.346751 0.000000 6 C 1.346751 2.469308 2.875145 2.438025 1.458185 7 H 1.090033 2.187305 3.498548 3.922398 3.441599 8 H 3.922398 3.498549 2.187305 1.090032 2.129733 9 H 3.393159 3.962362 3.470606 2.133820 1.088689 10 H 2.133822 3.470607 3.962361 3.393158 2.183694 11 C 3.780459 2.485921 1.343591 2.441667 3.674897 12 H 4.218691 2.769620 2.140327 3.451627 4.599605 13 H 4.663452 3.486035 2.136973 2.702366 4.044394 14 C 2.441672 1.343593 2.485919 3.780460 4.218217 15 H 2.702371 2.136974 3.486033 4.663454 4.877873 16 H 3.451630 2.140330 2.769618 4.218691 4.917861 6 7 8 9 10 6 C 0.000000 7 H 2.129732 0.000000 8 H 3.441599 5.012289 0.000000 9 H 2.183697 4.305028 2.493244 0.000000 10 H 1.088688 2.493246 4.305026 2.457358 0.000000 11 C 4.218215 4.657973 2.637372 4.573024 5.304672 12 H 4.917859 4.922399 3.717304 5.559721 6.001248 13 H 4.877870 5.612953 2.437909 4.765445 5.936461 14 C 3.674901 2.637379 4.657971 5.304675 4.573030 15 H 4.044398 2.437917 5.612953 5.936465 4.765453 16 H 4.599608 3.717311 4.922396 6.001249 5.559726 11 12 13 14 15 11 C 0.000000 12 H 1.079957 0.000000 13 H 1.079501 1.800064 0.000000 14 C 2.940974 2.697297 4.020426 0.000000 15 H 4.020427 3.719383 5.099843 1.079502 0.000000 16 H 2.697299 2.077245 3.719384 1.079955 1.800064 16 16 H 0.000000 Stoichiometry C8H8 Framework group C1[X(C8H8)] Deg. of freedom 42 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 -0.690594 1.416223 0.001661 2 6 0 0.620399 0.743727 -0.000132 3 6 0 0.620398 -0.743726 0.000129 4 6 0 -0.690597 -1.416221 -0.001653 5 6 0 -1.848866 -0.729090 -0.001116 6 6 0 -1.848865 0.729093 0.001113 7 1 0 -0.675048 2.506143 0.003281 8 1 0 -0.675050 -2.506141 -0.003267 9 1 0 -2.816159 -1.228676 -0.002290 10 1 0 -2.816159 1.228677 0.002274 11 6 0 1.750465 -1.470488 0.002185 12 1 0 2.740309 -1.038619 0.003874 13 1 0 1.762460 -2.549922 0.002383 14 6 0 1.750471 1.470483 -0.002184 15 1 0 1.762470 2.549919 -0.002380 16 1 0 2.740314 1.038612 -0.003891 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2179813 2.3558019 1.3601064 ********************************************************************** 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) Virtual (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 -- -1.08633 -1.00942 -0.98690 -0.89955 -0.83293 Alpha occ. eigenvalues -- -0.76413 -0.71657 -0.62562 -0.60220 -0.58933 Alpha occ. eigenvalues -- -0.52462 -0.52046 -0.50334 -0.48949 -0.48381 Alpha occ. eigenvalues -- -0.44508 -0.42334 -0.39635 -0.39491 -0.31570 Alpha virt. eigenvalues -- -0.02502 0.04200 0.04229 0.09830 0.14375 Alpha virt. eigenvalues -- 0.14644 0.15761 0.17105 0.19249 0.20048 Alpha virt. eigenvalues -- 0.20136 0.21488 0.21791 0.22057 0.22226 Alpha virt. eigenvalues -- 0.22520 0.22715 0.23028 0.23122 0.24284 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.08633 -1.00942 -0.98690 -0.89955 -0.83293 1 1 C 1S 0.35014 0.13724 -0.37811 0.28293 -0.21153 2 1PX 0.00345 -0.17978 -0.03911 -0.19295 -0.15748 3 1PY -0.11790 -0.05534 0.00093 -0.01403 0.01200 4 1PZ -0.00019 0.00002 0.00011 0.00014 0.00003 5 2 C 1S 0.39200 -0.30080 -0.30431 -0.14478 -0.16613 6 1PX -0.05117 -0.18270 0.00277 -0.16519 0.24532 7 1PY -0.04422 0.01646 -0.20405 -0.09606 0.06975 8 1PZ 0.00002 0.00017 0.00006 0.00038 -0.00031 9 3 C 1S 0.39200 -0.30081 0.30430 0.14478 -0.16613 10 1PX -0.05117 -0.18270 -0.00277 0.16519 0.24532 11 1PY 0.04422 -0.01645 -0.20405 -0.09606 -0.06975 12 1PZ -0.00002 -0.00017 0.00006 0.00038 0.00030 13 4 C 1S 0.35014 0.13723 0.37812 -0.28293 -0.21153 14 1PX 0.00345 -0.17979 0.03911 0.19295 -0.15748 15 1PY 0.11790 0.05534 0.00094 -0.01403 -0.01200 16 1PZ 0.00018 -0.00002 0.00011 0.00014 -0.00003 17 5 C 1S 0.33428 0.36962 0.17346 -0.28918 0.28444 18 1PX 0.11561 0.02840 0.08439 -0.07219 -0.19075 19 1PY 0.04673 0.06063 -0.11961 0.18980 0.12393 20 1PZ 0.00011 0.00010 -0.00010 0.00027 0.00015 21 6 C 1S 0.33428 0.36962 -0.17345 0.28918 0.28444 22 1PX 0.11561 0.02840 -0.08439 0.07219 -0.19075 23 1PY -0.04673 -0.06062 -0.11961 0.18980 -0.12393 24 1PZ -0.00011 -0.00010 -0.00011 0.00027 -0.00015 25 7 H 1S 0.10972 0.03187 -0.17483 0.11644 -0.08729 26 8 H 1S 0.10973 0.03187 0.17483 -0.11644 -0.08729 27 9 H 1S 0.09871 0.14314 0.06984 -0.14223 0.19345 28 10 H 1S 0.09871 0.14314 -0.06984 0.14223 0.19345 29 11 C 1S 0.18954 -0.33457 0.30695 0.34884 0.29556 30 1PX -0.08808 0.06596 -0.11074 -0.03693 0.10976 31 1PY 0.06204 -0.08584 0.00853 0.00932 -0.00963 32 1PZ -0.00015 0.00017 -0.00018 -0.00003 0.00013 33 12 H 1S 0.06830 -0.14965 0.09082 0.13843 0.19991 34 13 H 1S 0.06310 -0.11399 0.13960 0.15522 0.14323 35 14 C 1S 0.18953 -0.33456 -0.30696 -0.34885 0.29556 36 1PX -0.08808 0.06596 0.11074 0.03693 0.10976 37 1PY -0.06204 0.08584 0.00853 0.00932 0.00963 38 1PZ 0.00015 -0.00017 -0.00018 -0.00003 -0.00013 39 15 H 1S 0.06310 -0.11399 -0.13960 -0.15522 0.14323 40 16 H 1S 0.06830 -0.14965 -0.09082 -0.13843 0.19991 6 7 8 9 10 O O O O O Eigenvalues -- -0.76413 -0.71657 -0.62562 -0.60220 -0.58933 1 1 C 1S 0.27468 0.14275 -0.00849 -0.07179 -0.17402 2 1PX -0.03763 0.28508 -0.06669 0.28398 -0.02426 3 1PY 0.20850 0.01812 -0.28320 -0.09944 -0.21996 4 1PZ 0.00023 -0.00008 -0.00034 -0.00047 -0.00056 5 2 C 1S -0.22572 0.19670 -0.09983 0.02534 0.21254 6 1PX -0.03482 -0.16371 -0.13656 -0.17009 0.14839 7 1PY 0.30888 0.11170 -0.08514 0.25906 0.08051 8 1PZ 0.00002 0.00048 0.00000 0.00003 -0.00069 9 3 C 1S -0.22572 -0.19670 -0.09983 0.02533 -0.21254 10 1PX -0.03482 0.16371 -0.13656 -0.17010 -0.14839 11 1PY -0.30888 0.11170 0.08514 -0.25906 0.08052 12 1PZ -0.00002 0.00048 0.00000 -0.00002 -0.00069 13 4 C 1S 0.27468 -0.14275 -0.00849 -0.07179 0.17403 14 1PX -0.03763 -0.28508 -0.06669 0.28398 0.02425 15 1PY -0.20850 0.01812 0.28320 0.09944 -0.21996 16 1PZ -0.00023 -0.00008 0.00034 0.00047 -0.00056 17 5 C 1S -0.09115 0.23902 -0.02955 0.02954 -0.18601 18 1PX 0.10723 -0.08586 0.35387 -0.11229 0.14405 19 1PY -0.20440 -0.14436 0.13956 0.30650 0.08102 20 1PZ -0.00025 -0.00028 0.00028 0.00050 0.00007 21 6 C 1S -0.09115 -0.23901 -0.02955 0.02954 0.18601 22 1PX 0.10723 0.08585 0.35387 -0.11230 -0.14405 23 1PY 0.20440 -0.14436 -0.13956 -0.30650 0.08103 24 1PZ 0.00025 -0.00027 -0.00028 -0.00050 0.00007 25 7 H 1S 0.25025 0.07866 -0.18662 -0.09022 -0.24463 26 8 H 1S 0.25025 -0.07866 -0.18662 -0.09021 0.24463 27 9 H 1S -0.04313 0.19636 -0.26435 -0.01026 -0.20805 28 10 H 1S -0.04314 -0.19636 -0.26435 -0.01025 0.20805 29 11 C 1S 0.17155 0.25638 0.08905 0.03320 0.03288 30 1PX 0.05834 0.21608 0.26023 -0.18566 0.26359 31 1PY -0.17951 -0.06772 -0.09439 -0.29041 -0.24923 32 1PZ 0.00012 0.00049 0.00055 -0.00014 0.00031 33 12 H 1S 0.07727 0.21247 0.18369 -0.17961 0.11030 34 13 H 1S 0.18708 0.16679 0.10404 0.19947 0.19282 35 14 C 1S 0.17155 -0.25638 0.08905 0.03320 -0.03288 36 1PX 0.05834 -0.21608 0.26023 -0.18566 -0.26359 37 1PY 0.17951 -0.06772 0.09439 0.29040 -0.24924 38 1PZ -0.00012 0.00049 -0.00055 0.00015 0.00031 39 15 H 1S 0.18708 -0.16678 0.10404 0.19947 -0.19282 40 16 H 1S 0.07727 -0.21247 0.18370 -0.17962 -0.11029 11 12 13 14 15 O O O O O Eigenvalues -- -0.52462 -0.52046 -0.50334 -0.48949 -0.48381 1 1 C 1S -0.06601 0.02590 -0.07048 0.00022 0.07025 2 1PX 0.03295 0.20802 0.10470 0.00030 0.19901 3 1PY 0.45477 0.05474 -0.10561 -0.00075 0.16509 4 1PZ 0.00096 0.00020 0.00117 0.36467 0.00017 5 2 C 1S -0.04424 0.05556 -0.00972 0.00040 -0.06538 6 1PX 0.17413 -0.31506 -0.15116 0.00064 -0.01677 7 1PY 0.01939 -0.23686 0.04274 -0.00008 0.17648 8 1PZ 0.00013 0.00049 0.00222 0.41188 0.00018 9 3 C 1S 0.04423 0.05557 0.00972 -0.00041 -0.06538 10 1PX -0.17412 -0.31507 0.15116 -0.00065 -0.01677 11 1PY 0.01938 0.23686 0.04274 -0.00008 -0.17648 12 1PZ 0.00013 -0.00050 0.00222 0.41188 -0.00020 13 4 C 1S 0.06600 0.02590 0.07048 -0.00022 0.07025 14 1PX -0.03296 0.20802 -0.10469 -0.00029 0.19900 15 1PY 0.45477 -0.05471 -0.10561 -0.00075 -0.16509 16 1PZ 0.00096 -0.00021 0.00117 0.36467 -0.00019 17 5 C 1S 0.02979 -0.05117 -0.06319 0.00001 0.01585 18 1PX 0.30937 -0.28028 0.13709 -0.00033 -0.01295 19 1PY 0.02599 -0.07378 0.01607 -0.00055 0.39485 20 1PZ 0.00054 -0.00028 0.00139 0.35647 0.00059 21 6 C 1S -0.02979 -0.05117 0.06319 -0.00001 0.01585 22 1PX -0.30935 -0.28030 -0.13710 0.00032 -0.01295 23 1PY 0.02599 0.07378 0.01607 -0.00057 -0.39485 24 1PZ 0.00054 0.00027 0.00139 0.35647 -0.00060 25 7 H 1S 0.29602 0.06036 -0.10468 -0.00009 0.16438 26 8 H 1S -0.29603 0.06034 0.10468 0.00010 0.16438 27 9 H 1S -0.19272 0.18435 -0.13433 0.00013 -0.12224 28 10 H 1S 0.19270 0.18436 0.13434 -0.00013 -0.12224 29 11 C 1S 0.02313 -0.02342 0.03965 -0.00030 -0.02882 30 1PX 0.14704 0.33692 0.17546 -0.00177 0.13743 31 1PY -0.02949 -0.12030 0.45638 -0.00218 0.29348 32 1PZ 0.00053 0.00063 0.00152 0.26510 0.00002 33 12 H 1S 0.09668 0.18692 0.24680 -0.00155 0.18451 34 13 H 1S 0.02595 0.08295 -0.30747 0.00149 -0.23307 35 14 C 1S -0.02313 -0.02342 -0.03965 0.00030 -0.02882 36 1PX -0.14706 0.33691 -0.17545 0.00179 0.13743 37 1PY -0.02950 0.12029 0.45638 -0.00220 -0.29349 38 1PZ 0.00053 -0.00064 0.00152 0.26510 -0.00003 39 15 H 1S -0.02596 0.08295 0.30747 -0.00150 -0.23307 40 16 H 1S -0.09669 0.18692 -0.24680 0.00156 0.18451 16 17 18 19 20 O O O O O Eigenvalues -- -0.44508 -0.42334 -0.39635 -0.39491 -0.31570 1 1 C 1S -0.02342 0.02986 0.00014 -0.00010 0.00004 2 1PX -0.34208 0.11533 0.00039 -0.00056 -0.00014 3 1PY 0.04999 -0.29127 -0.00040 0.00148 0.00042 4 1PZ 0.00105 -0.00157 0.22558 -0.43019 -0.36637 5 2 C 1S -0.06393 -0.02316 0.00001 0.00009 0.00007 6 1PX 0.29204 -0.12196 -0.00079 -0.00022 0.00026 7 1PY -0.01289 0.37175 -0.00006 -0.00107 -0.00009 8 1PZ 0.00011 -0.00082 -0.36020 -0.34971 0.23239 9 3 C 1S 0.06393 -0.02316 -0.00001 0.00009 0.00007 10 1PX -0.29204 -0.12197 0.00079 -0.00022 0.00026 11 1PY -0.01288 -0.37175 -0.00006 0.00107 0.00009 12 1PZ 0.00010 0.00083 -0.36024 0.34967 -0.23239 13 4 C 1S 0.02342 0.02986 -0.00014 -0.00010 0.00004 14 1PX 0.34208 0.11534 -0.00038 -0.00056 -0.00014 15 1PY 0.04999 0.29127 -0.00040 -0.00147 -0.00042 16 1PZ 0.00104 0.00157 0.22553 0.43021 0.36637 17 5 C 1S 0.02577 -0.01980 0.00006 -0.00002 0.00001 18 1PX -0.29237 -0.06095 -0.00002 -0.00006 -0.00007 19 1PY 0.00808 -0.28095 -0.00073 0.00027 -0.00055 20 1PZ 0.00079 0.00013 0.44474 0.26141 0.32264 21 6 C 1S -0.02577 -0.01980 -0.00006 -0.00002 0.00001 22 1PX 0.29237 -0.06094 0.00001 -0.00005 -0.00007 23 1PY 0.00807 0.28095 -0.00073 -0.00027 0.00056 24 1PZ 0.00080 -0.00014 0.44477 -0.26136 -0.32264 25 7 H 1S 0.02508 -0.24152 0.00004 0.00071 -0.00010 26 8 H 1S -0.02508 -0.24152 -0.00005 0.00071 -0.00010 27 9 H 1S 0.23253 0.14932 -0.00008 -0.00035 -0.00002 28 10 H 1S -0.23254 0.14932 0.00008 -0.00035 -0.00002 29 11 C 1S -0.03691 0.02482 0.00012 -0.00007 -0.00013 30 1PX 0.30503 0.02257 0.00058 -0.00053 0.00092 31 1PY 0.06928 0.20296 0.00021 -0.00022 -0.00022 32 1PZ 0.00104 0.00081 -0.34867 0.35257 -0.45571 33 12 H 1S 0.21116 0.11551 0.00008 -0.00014 0.00001 34 13 H 1S -0.07535 -0.16740 -0.00016 0.00025 0.00007 35 14 C 1S 0.03691 0.02482 -0.00012 -0.00007 -0.00012 36 1PX -0.30503 0.02256 -0.00058 -0.00054 0.00093 37 1PY 0.06928 -0.20296 0.00021 0.00022 0.00021 38 1PZ 0.00105 -0.00080 -0.34862 -0.35261 0.45571 39 15 H 1S 0.07535 -0.16740 0.00015 0.00026 0.00006 40 16 H 1S -0.21116 0.11551 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1S 0.84180 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.169428 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.937887 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.937887 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.169427 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.138148 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.138146 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.849264 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.849264 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.853872 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.853872 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.366010 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.841795 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.843597 0.000000 0.000000 0.000000 14 C 0.000000 4.366009 0.000000 0.000000 15 H 0.000000 0.000000 0.843597 0.000000 16 H 0.000000 0.000000 0.000000 0.841795 Mulliken charges: 1 1 C -0.169428 2 C 0.062113 3 C 0.062113 4 C -0.169427 5 C -0.138148 6 C -0.138146 7 H 0.150736 8 H 0.150736 9 H 0.146128 10 H 0.146128 11 C -0.366010 12 H 0.158205 13 H 0.156403 14 C -0.366009 15 H 0.156403 16 H 0.158205 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.018692 2 C 0.062113 3 C 0.062113 4 C -0.018691 5 C 0.007980 6 C 0.007981 11 C -0.051402 14 C -0.051402 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2468 Y= 0.0000 Z= 0.0000 Tot= 0.2468 N-N= 1.866670652226D+02 E-N=-3.231311564938D+02 KE=-2.480823438290D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.086327 -1.081329 2 O -1.009417 -1.000127 3 O -0.986898 -0.982690 4 O -0.899552 -0.888582 5 O -0.832935 -0.832211 6 O -0.764128 -0.752325 7 O -0.716568 -0.712474 8 O -0.625624 -0.604290 9 O -0.602197 -0.556582 10 O -0.589331 -0.589828 11 O -0.524620 -0.505931 12 O -0.520458 -0.476455 13 O -0.503337 -0.506244 14 O -0.489487 -0.472687 15 O -0.483805 -0.468014 16 O -0.445083 -0.422618 17 O -0.423343 -0.419223 18 O -0.396354 -0.399900 19 O -0.394915 -0.395011 20 O -0.315701 -0.337596 21 V -0.025022 -0.291016 22 V 0.041999 -0.252206 23 V 0.042293 -0.247879 24 V 0.098302 -0.215645 25 V 0.143747 -0.196677 26 V 0.146436 -0.192306 27 V 0.157607 -0.207697 28 V 0.171052 -0.177256 29 V 0.192485 -0.180380 30 V 0.200485 -0.188858 31 V 0.201358 -0.206632 32 V 0.214878 -0.188859 33 V 0.217908 -0.200720 34 V 0.220573 -0.217472 35 V 0.222265 -0.214185 36 V 0.225200 -0.215835 37 V 0.227154 -0.182116 38 V 0.230282 -0.198173 39 V 0.231216 -0.221339 40 V 0.242844 -0.220054 Total kinetic energy from orbitals=-2.480823438290D+01 1|1| IMPERIAL COLLEGE-CHWS-290|FOpt|RPM6|ZDO|C8H8|FD915|09-Mar-2018|0| |# opt freq pm6 geom=connectivity integral=grid=ultrafine pop=full gfp rint||Title Card Required||0,1|C,-3.234615857,-2.4408326502,0.61264326 03|C,-1.76712471,-2.464393443,0.4827565854|C,-1.0616566373,-1.15526164 59,0.5144757533|C,-1.8909126923,0.0517743404,0.6768305518|C,-3.2314561 918,-0.0093147556,0.7906279524|C,-3.9232602593,-1.2925077404,0.7570633 278|H,-3.7380844522,-3.4072559165,0.585868117|H,-1.3602088677,1.003604 4512,0.7001340505|H,-3.841707372,0.8842749487,0.9103515751|H,-5.007619 361,-1.2781234993,0.8529853577|C,0.2727504496,-1.0458703356,0.40209792 31|H,0.9348290852,-1.8904094014,0.2808056324|H,0.7952103504,-0.1014717 943,0.4237716992|C,-1.121746728,-3.63454579,0.3432100434|H,-1.62319021 3,-4.5902059941,0.3188608624|H,-0.0497036735,-3.7191462641,0.243860568 3||Version=EM64W-G09RevD.01|State=1-A|HF=0.0872905|RMSD=4.289e-009|RMS F=1.037e-006|Dipole=-0.085063,0.0455759,0.0108338|PG=C01 [X(C8H8)]||@ KEEP CLOSE TO NATURES HEART, YOURSELF; AND BREAK CLEAR AWAY, ONCE IN A WHILE, AND CLIMB A MOUNTAIN OR SPEND A WEEK IN THE WOODS. WASH YOUR SPIRIT CLEAN... -- JOHN MUIR Job cpu time: 0 days 0 hours 0 minutes 42.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Mar 09 17:09:42 2018. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,24=100,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Exercise 2\endo_extra_work\xylylene_minimisation_pm6.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-3.234615857,-2.4408326502,0.6126432603 C,0,-1.76712471,-2.464393443,0.4827565854 C,0,-1.0616566373,-1.1552616459,0.5144757533 C,0,-1.8909126923,0.0517743404,0.6768305518 C,0,-3.2314561918,-0.0093147556,0.7906279524 C,0,-3.9232602593,-1.2925077404,0.7570633278 H,0,-3.7380844522,-3.4072559165,0.585868117 H,0,-1.3602088677,1.0036044512,0.7001340505 H,0,-3.841707372,0.8842749487,0.9103515751 H,0,-5.007619361,-1.2781234993,0.8529853577 C,0,0.2727504496,-1.0458703356,0.4020979231 H,0,0.9348290852,-1.8904094014,0.2808056324 H,0,0.7952103504,-0.1014717943,0.4237716992 C,0,-1.121746728,-3.63454579,0.3432100434 H,0,-1.623190213,-4.5902059941,0.3188608624 H,0,-0.0497036735,-3.7191462641,0.2438605683 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4734 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3468 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.09 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4875 calculate D2E/DX2 analytically ! ! R5 R(2,14) 1.3436 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4734 calculate D2E/DX2 analytically ! ! R7 R(3,11) 1.3436 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.3468 calculate D2E/DX2 analytically ! ! R9 R(4,8) 1.09 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.4582 calculate D2E/DX2 analytically ! ! R11 R(5,9) 1.0887 calculate D2E/DX2 analytically ! ! R12 R(6,10) 1.0887 calculate D2E/DX2 analytically ! ! R13 R(11,12) 1.08 calculate D2E/DX2 analytically ! ! R14 R(11,13) 1.0795 calculate D2E/DX2 analytically ! ! R15 R(14,15) 1.0795 calculate D2E/DX2 analytically ! ! R16 R(14,16) 1.08 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 122.1657 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 116.3392 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 121.4952 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 117.1562 calculate D2E/DX2 analytically ! ! A5 A(1,2,14) 120.0985 calculate D2E/DX2 analytically ! ! A6 A(3,2,14) 122.7453 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 117.1562 calculate D2E/DX2 analytically ! ! A8 A(2,3,11) 122.7456 calculate D2E/DX2 analytically ! ! A9 A(4,3,11) 120.0981 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 122.1656 calculate D2E/DX2 analytically ! ! A11 A(3,4,8) 116.3391 calculate D2E/DX2 analytically ! ! A12 A(5,4,8) 121.4953 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 120.678 calculate D2E/DX2 analytically ! ! A14 A(4,5,9) 122.0065 calculate D2E/DX2 analytically ! ! A15 A(6,5,9) 117.3155 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 120.678 calculate D2E/DX2 analytically ! ! A17 A(1,6,10) 122.0067 calculate D2E/DX2 analytically ! ! A18 A(5,6,10) 117.3153 calculate D2E/DX2 analytically ! ! A19 A(3,11,12) 123.6828 calculate D2E/DX2 analytically ! ! A20 A(3,11,13) 123.3823 calculate D2E/DX2 analytically ! ! A21 A(12,11,13) 112.9349 calculate D2E/DX2 analytically ! ! A22 A(2,14,15) 123.3821 calculate D2E/DX2 analytically ! ! A23 A(2,14,16) 123.683 calculate D2E/DX2 analytically ! ! A24 A(15,14,16) 112.9349 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -0.1185 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,14) 179.8679 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 179.8924 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,14) -0.1212 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 0.009 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,10) -179.9896 calculate D2E/DX2 analytically ! ! D7 D(7,1,6,5) 179.9976 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,10) -0.001 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) 0.1666 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,11) -179.8187 calculate D2E/DX2 analytically ! ! D11 D(14,2,3,4) -179.8194 calculate D2E/DX2 analytically ! ! D12 D(14,2,3,11) 0.1953 calculate D2E/DX2 analytically ! ! D13 D(1,2,14,15) 0.0153 calculate D2E/DX2 analytically ! ! D14 D(1,2,14,16) -179.9794 calculate D2E/DX2 analytically ! ! D15 D(3,2,14,15) -179.9991 calculate D2E/DX2 analytically ! ! D16 D(3,2,14,16) 0.0062 calculate D2E/DX2 analytically ! ! D17 D(2,3,4,5) -0.1174 calculate D2E/DX2 analytically ! ! D18 D(2,3,4,8) 179.8927 calculate D2E/DX2 analytically ! ! D19 D(11,3,4,5) 179.8683 calculate D2E/DX2 analytically ! ! D20 D(11,3,4,8) -0.1216 calculate D2E/DX2 analytically ! ! D21 D(2,3,11,12) 0.0048 calculate D2E/DX2 analytically ! ! D22 D(2,3,11,13) -179.9992 calculate D2E/DX2 analytically ! ! D23 D(4,3,11,12) -179.9801 calculate D2E/DX2 analytically ! ! D24 D(4,3,11,13) 0.016 calculate D2E/DX2 analytically ! ! D25 D(3,4,5,6) 0.0079 calculate D2E/DX2 analytically ! ! D26 D(3,4,5,9) -179.9909 calculate D2E/DX2 analytically ! ! D27 D(8,4,5,6) 179.9972 calculate D2E/DX2 analytically ! ! D28 D(8,4,5,9) -0.0016 calculate D2E/DX2 analytically ! ! D29 D(4,5,6,1) 0.0503 calculate D2E/DX2 analytically ! ! D30 D(4,5,6,10) -179.951 calculate D2E/DX2 analytically ! ! D31 D(9,5,6,1) -179.9508 calculate D2E/DX2 analytically ! ! D32 D(9,5,6,10) 0.0479 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.234616 -2.440833 0.612643 2 6 0 -1.767125 -2.464393 0.482757 3 6 0 -1.061657 -1.155262 0.514476 4 6 0 -1.890913 0.051774 0.676831 5 6 0 -3.231456 -0.009315 0.790628 6 6 0 -3.923260 -1.292508 0.757063 7 1 0 -3.738084 -3.407256 0.585868 8 1 0 -1.360209 1.003604 0.700134 9 1 0 -3.841707 0.884275 0.910352 10 1 0 -5.007619 -1.278123 0.852985 11 6 0 0.272750 -1.045870 0.402098 12 1 0 0.934829 -1.890409 0.280806 13 1 0 0.795210 -0.101472 0.423772 14 6 0 -1.121747 -3.634546 0.343210 15 1 0 -1.623190 -4.590206 0.318861 16 1 0 -0.049704 -3.719146 0.243861 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473416 0.000000 3 C 2.526674 1.487453 0.000000 4 C 2.832446 2.526675 1.473418 0.000000 5 C 2.438025 2.875146 2.469308 1.346751 0.000000 6 C 1.346751 2.469308 2.875145 2.438025 1.458185 7 H 1.090033 2.187305 3.498548 3.922398 3.441599 8 H 3.922398 3.498549 2.187305 1.090032 2.129733 9 H 3.393159 3.962362 3.470606 2.133820 1.088689 10 H 2.133822 3.470607 3.962361 3.393158 2.183694 11 C 3.780459 2.485921 1.343591 2.441667 3.674897 12 H 4.218691 2.769620 2.140327 3.451627 4.599605 13 H 4.663452 3.486035 2.136973 2.702366 4.044394 14 C 2.441672 1.343593 2.485919 3.780460 4.218217 15 H 2.702371 2.136974 3.486033 4.663454 4.877873 16 H 3.451630 2.140330 2.769618 4.218691 4.917861 6 7 8 9 10 6 C 0.000000 7 H 2.129732 0.000000 8 H 3.441599 5.012289 0.000000 9 H 2.183697 4.305028 2.493244 0.000000 10 H 1.088688 2.493246 4.305026 2.457358 0.000000 11 C 4.218215 4.657973 2.637372 4.573024 5.304672 12 H 4.917859 4.922399 3.717304 5.559721 6.001248 13 H 4.877870 5.612953 2.437909 4.765445 5.936461 14 C 3.674901 2.637379 4.657971 5.304675 4.573030 15 H 4.044398 2.437917 5.612953 5.936465 4.765453 16 H 4.599608 3.717311 4.922396 6.001249 5.559726 11 12 13 14 15 11 C 0.000000 12 H 1.079957 0.000000 13 H 1.079501 1.800064 0.000000 14 C 2.940974 2.697297 4.020426 0.000000 15 H 4.020427 3.719383 5.099843 1.079502 0.000000 16 H 2.697299 2.077245 3.719384 1.079955 1.800064 16 16 H 0.000000 Stoichiometry C8H8 Framework group C1[X(C8H8)] Deg. of freedom 42 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 -0.690594 1.416223 0.001661 2 6 0 0.620399 0.743727 -0.000132 3 6 0 0.620398 -0.743726 0.000129 4 6 0 -0.690597 -1.416221 -0.001653 5 6 0 -1.848866 -0.729090 -0.001116 6 6 0 -1.848865 0.729093 0.001113 7 1 0 -0.675048 2.506143 0.003281 8 1 0 -0.675050 -2.506141 -0.003267 9 1 0 -2.816159 -1.228676 -0.002290 10 1 0 -2.816159 1.228677 0.002274 11 6 0 1.750465 -1.470488 0.002185 12 1 0 2.740309 -1.038619 0.003874 13 1 0 1.762460 -2.549922 0.002383 14 6 0 1.750471 1.470483 -0.002184 15 1 0 1.762470 2.549919 -0.002380 16 1 0 2.740314 1.038612 -0.003891 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2179813 2.3558019 1.3601064 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -1.305034228937 2.676272682838 0.003138084068 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 1.172383754952 1.405441039157 -0.000250095846 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 1.172382927658 -1.405438321423 0.000244063954 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 -1.305038385729 -2.676270036977 -0.003123405488 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 -3.493851296103 -1.377780456425 -0.002109406121 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 -3.493849103627 1.377786750231 0.002103276334 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H7 Shell 7 S 6 bf 25 - 25 -1.275656092973 4.735924330229 0.006200332438 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H8 Shell 8 S 6 bf 26 - 26 -1.275659402816 -4.735920560363 -0.006174340881 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H9 Shell 9 S 6 bf 27 - 27 -5.321769319026 -2.321861871800 -0.004328062688 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H10 Shell 10 S 6 bf 28 - 28 -5.321769166865 2.321863883806 0.004298132913 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C11 Shell 11 SP 6 bf 29 - 32 3.307899000353 -2.778819634917 0.004129821606 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H12 Shell 12 S 6 bf 33 - 33 5.178434393471 -1.962705578400 0.007320073318 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H13 Shell 13 S 6 bf 34 - 34 3.330566144754 -4.818655172871 0.004502859221 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C14 Shell 14 SP 6 bf 35 - 38 3.307911617685 2.778810522843 -0.004127112405 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H15 Shell 15 S 6 bf 39 - 39 3.330585008061 4.818647892655 -0.004498146130 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H16 Shell 16 S 6 bf 40 - 40 5.178442717879 1.962691804783 -0.007352204804 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 40 symmetry adapted cartesian basis functions of A symmetry. There are 40 symmetry adapted basis functions of A symmetry. 40 basis functions, 240 primitive gaussians, 40 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 186.6670652226 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= 40 RedAO= F EigKep= 0.00D+00 NBF= 40 NBsUse= 40 1.00D-04 EigRej= 0.00D+00 NBFU= 40 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Exercise 2\endo_extra_work\xylylene_minimisation_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898175. 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) = 0.872904800501E-01 A.U. after 2 cycles NFock= 1 Conv=0.72D-09 -V/T= 1.0035 Range of M.O.s used for correlation: 1 40 NBasis= 40 NAE= 20 NBE= 20 NFC= 0 NFV= 0 NROrb= 40 NOA= 20 NOB= 20 NVA= 20 NVB= 20 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 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=1111111111111111 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=880573. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 51 RMS=3.51D-01 Max=4.75D+00 NDo= 51 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=5.28D-02 Max=4.99D-01 NDo= 51 LinEq1: Iter= 2 NonCon= 51 RMS=1.14D-02 Max=7.20D-02 NDo= 51 LinEq1: Iter= 3 NonCon= 51 RMS=1.44D-03 Max=8.90D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 51 RMS=1.73D-04 Max=1.19D-03 NDo= 51 LinEq1: Iter= 5 NonCon= 51 RMS=2.34D-05 Max=1.74D-04 NDo= 51 LinEq1: Iter= 6 NonCon= 43 RMS=2.99D-06 Max=2.06D-05 NDo= 51 LinEq1: Iter= 7 NonCon= 33 RMS=4.99D-07 Max=2.47D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 8 RMS=4.91D-08 Max=2.70D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=6.75D-09 Max=4.01D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 74.08 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) Virtual (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 -- -1.08633 -1.00942 -0.98690 -0.89955 -0.83293 Alpha occ. eigenvalues -- -0.76413 -0.71657 -0.62562 -0.60220 -0.58933 Alpha occ. eigenvalues -- -0.52462 -0.52046 -0.50334 -0.48949 -0.48381 Alpha occ. eigenvalues -- -0.44508 -0.42334 -0.39635 -0.39491 -0.31570 Alpha virt. eigenvalues -- -0.02502 0.04200 0.04229 0.09830 0.14375 Alpha virt. eigenvalues -- 0.14644 0.15761 0.17105 0.19249 0.20048 Alpha virt. eigenvalues -- 0.20136 0.21488 0.21791 0.22057 0.22226 Alpha virt. eigenvalues -- 0.22520 0.22715 0.23028 0.23122 0.24284 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.08633 -1.00942 -0.98690 -0.89955 -0.83293 1 1 C 1S 0.35014 0.13724 -0.37811 0.28293 -0.21153 2 1PX 0.00345 -0.17978 -0.03911 -0.19295 -0.15748 3 1PY -0.11790 -0.05534 0.00093 -0.01403 0.01200 4 1PZ -0.00019 0.00002 0.00011 0.00014 0.00003 5 2 C 1S 0.39200 -0.30080 -0.30431 -0.14478 -0.16613 6 1PX -0.05117 -0.18270 0.00277 -0.16519 0.24532 7 1PY -0.04422 0.01646 -0.20405 -0.09606 0.06975 8 1PZ 0.00002 0.00017 0.00006 0.00038 -0.00031 9 3 C 1S 0.39200 -0.30081 0.30430 0.14478 -0.16613 10 1PX -0.05117 -0.18270 -0.00277 0.16519 0.24532 11 1PY 0.04422 -0.01645 -0.20405 -0.09606 -0.06975 12 1PZ -0.00002 -0.00017 0.00006 0.00038 0.00030 13 4 C 1S 0.35014 0.13723 0.37812 -0.28293 -0.21153 14 1PX 0.00345 -0.17979 0.03911 0.19295 -0.15748 15 1PY 0.11790 0.05534 0.00094 -0.01403 -0.01200 16 1PZ 0.00018 -0.00002 0.00011 0.00014 -0.00003 17 5 C 1S 0.33428 0.36962 0.17346 -0.28918 0.28444 18 1PX 0.11561 0.02840 0.08439 -0.07219 -0.19075 19 1PY 0.04673 0.06063 -0.11961 0.18980 0.12393 20 1PZ 0.00011 0.00010 -0.00010 0.00027 0.00015 21 6 C 1S 0.33428 0.36962 -0.17345 0.28918 0.28444 22 1PX 0.11561 0.02840 -0.08439 0.07219 -0.19075 23 1PY -0.04673 -0.06062 -0.11961 0.18980 -0.12393 24 1PZ -0.00011 -0.00010 -0.00011 0.00027 -0.00015 25 7 H 1S 0.10972 0.03187 -0.17483 0.11644 -0.08729 26 8 H 1S 0.10973 0.03187 0.17483 -0.11644 -0.08729 27 9 H 1S 0.09871 0.14314 0.06984 -0.14223 0.19345 28 10 H 1S 0.09871 0.14314 -0.06984 0.14223 0.19345 29 11 C 1S 0.18954 -0.33457 0.30695 0.34884 0.29556 30 1PX -0.08808 0.06596 -0.11074 -0.03693 0.10976 31 1PY 0.06204 -0.08584 0.00853 0.00932 -0.00963 32 1PZ -0.00015 0.00017 -0.00018 -0.00003 0.00013 33 12 H 1S 0.06830 -0.14965 0.09082 0.13843 0.19991 34 13 H 1S 0.06310 -0.11399 0.13960 0.15522 0.14323 35 14 C 1S 0.18953 -0.33456 -0.30696 -0.34885 0.29556 36 1PX -0.08808 0.06596 0.11074 0.03693 0.10976 37 1PY -0.06204 0.08584 0.00853 0.00932 0.00963 38 1PZ 0.00015 -0.00017 -0.00018 -0.00003 -0.00013 39 15 H 1S 0.06310 -0.11399 -0.13960 -0.15522 0.14323 40 16 H 1S 0.06830 -0.14965 -0.09082 -0.13843 0.19991 6 7 8 9 10 O O O O O Eigenvalues -- -0.76413 -0.71657 -0.62562 -0.60220 -0.58933 1 1 C 1S 0.27468 0.14275 -0.00849 -0.07179 -0.17402 2 1PX -0.03763 0.28508 -0.06669 0.28398 -0.02426 3 1PY 0.20850 0.01812 -0.28320 -0.09944 -0.21996 4 1PZ 0.00023 -0.00008 -0.00034 -0.00047 -0.00056 5 2 C 1S -0.22572 0.19670 -0.09983 0.02534 0.21254 6 1PX -0.03482 -0.16371 -0.13656 -0.17009 0.14839 7 1PY 0.30888 0.11170 -0.08514 0.25906 0.08051 8 1PZ 0.00002 0.00048 0.00000 0.00003 -0.00069 9 3 C 1S -0.22572 -0.19670 -0.09983 0.02533 -0.21254 10 1PX -0.03482 0.16371 -0.13656 -0.17010 -0.14839 11 1PY -0.30888 0.11170 0.08514 -0.25906 0.08052 12 1PZ -0.00002 0.00048 0.00000 -0.00002 -0.00069 13 4 C 1S 0.27468 -0.14275 -0.00849 -0.07179 0.17403 14 1PX -0.03763 -0.28508 -0.06669 0.28398 0.02425 15 1PY -0.20850 0.01812 0.28320 0.09944 -0.21996 16 1PZ -0.00023 -0.00008 0.00034 0.00047 -0.00056 17 5 C 1S -0.09115 0.23902 -0.02955 0.02954 -0.18601 18 1PX 0.10723 -0.08586 0.35387 -0.11229 0.14405 19 1PY -0.20440 -0.14436 0.13956 0.30650 0.08102 20 1PZ -0.00025 -0.00028 0.00028 0.00050 0.00007 21 6 C 1S -0.09115 -0.23901 -0.02955 0.02954 0.18601 22 1PX 0.10723 0.08585 0.35387 -0.11230 -0.14405 23 1PY 0.20440 -0.14436 -0.13956 -0.30650 0.08103 24 1PZ 0.00025 -0.00027 -0.00028 -0.00050 0.00007 25 7 H 1S 0.25025 0.07866 -0.18662 -0.09022 -0.24463 26 8 H 1S 0.25025 -0.07866 -0.18662 -0.09021 0.24463 27 9 H 1S -0.04313 0.19636 -0.26435 -0.01026 -0.20805 28 10 H 1S -0.04314 -0.19636 -0.26435 -0.01025 0.20805 29 11 C 1S 0.17155 0.25638 0.08905 0.03320 0.03288 30 1PX 0.05834 0.21608 0.26023 -0.18566 0.26359 31 1PY -0.17951 -0.06772 -0.09439 -0.29041 -0.24923 32 1PZ 0.00012 0.00049 0.00055 -0.00014 0.00031 33 12 H 1S 0.07727 0.21247 0.18369 -0.17961 0.11030 34 13 H 1S 0.18708 0.16679 0.10404 0.19947 0.19282 35 14 C 1S 0.17155 -0.25638 0.08905 0.03320 -0.03288 36 1PX 0.05834 -0.21608 0.26023 -0.18566 -0.26359 37 1PY 0.17951 -0.06772 0.09439 0.29040 -0.24924 38 1PZ -0.00012 0.00049 -0.00055 0.00015 0.00031 39 15 H 1S 0.18708 -0.16678 0.10404 0.19947 -0.19282 40 16 H 1S 0.07727 -0.21247 0.18370 -0.17962 -0.11029 11 12 13 14 15 O O O O O Eigenvalues -- -0.52462 -0.52046 -0.50334 -0.48949 -0.48381 1 1 C 1S -0.06601 0.02590 -0.07048 0.00022 0.07025 2 1PX 0.03295 0.20802 0.10470 0.00030 0.19901 3 1PY 0.45477 0.05474 -0.10561 -0.00075 0.16509 4 1PZ 0.00096 0.00020 0.00117 0.36467 0.00017 5 2 C 1S -0.04424 0.05556 -0.00972 0.00040 -0.06538 6 1PX 0.17413 -0.31506 -0.15116 0.00064 -0.01677 7 1PY 0.01939 -0.23686 0.04274 -0.00008 0.17648 8 1PZ 0.00013 0.00049 0.00222 0.41188 0.00018 9 3 C 1S 0.04423 0.05557 0.00972 -0.00041 -0.06538 10 1PX -0.17412 -0.31507 0.15116 -0.00065 -0.01677 11 1PY 0.01938 0.23686 0.04274 -0.00008 -0.17648 12 1PZ 0.00013 -0.00050 0.00222 0.41188 -0.00020 13 4 C 1S 0.06600 0.02590 0.07048 -0.00022 0.07025 14 1PX -0.03296 0.20802 -0.10469 -0.00029 0.19900 15 1PY 0.45477 -0.05471 -0.10561 -0.00075 -0.16509 16 1PZ 0.00096 -0.00021 0.00117 0.36467 -0.00019 17 5 C 1S 0.02979 -0.05117 -0.06319 0.00001 0.01585 18 1PX 0.30937 -0.28028 0.13709 -0.00033 -0.01295 19 1PY 0.02599 -0.07378 0.01607 -0.00055 0.39485 20 1PZ 0.00054 -0.00028 0.00139 0.35647 0.00059 21 6 C 1S -0.02979 -0.05117 0.06319 -0.00001 0.01585 22 1PX -0.30935 -0.28030 -0.13710 0.00032 -0.01295 23 1PY 0.02599 0.07378 0.01607 -0.00057 -0.39485 24 1PZ 0.00054 0.00027 0.00139 0.35647 -0.00060 25 7 H 1S 0.29602 0.06036 -0.10468 -0.00009 0.16438 26 8 H 1S -0.29603 0.06034 0.10468 0.00010 0.16438 27 9 H 1S -0.19272 0.18435 -0.13433 0.00013 -0.12224 28 10 H 1S 0.19270 0.18436 0.13434 -0.00013 -0.12224 29 11 C 1S 0.02313 -0.02342 0.03965 -0.00030 -0.02882 30 1PX 0.14704 0.33692 0.17546 -0.00177 0.13743 31 1PY -0.02949 -0.12030 0.45638 -0.00218 0.29348 32 1PZ 0.00053 0.00063 0.00152 0.26510 0.00002 33 12 H 1S 0.09668 0.18692 0.24680 -0.00155 0.18451 34 13 H 1S 0.02595 0.08295 -0.30747 0.00149 -0.23307 35 14 C 1S -0.02313 -0.02342 -0.03965 0.00030 -0.02882 36 1PX -0.14706 0.33691 -0.17545 0.00179 0.13743 37 1PY -0.02950 0.12029 0.45638 -0.00220 -0.29349 38 1PZ 0.00053 -0.00064 0.00152 0.26510 -0.00003 39 15 H 1S -0.02596 0.08295 0.30747 -0.00150 -0.23307 40 16 H 1S -0.09669 0.18692 -0.24680 0.00156 0.18451 16 17 18 19 20 O O O O O Eigenvalues -- -0.44508 -0.42334 -0.39635 -0.39491 -0.31570 1 1 C 1S -0.02342 0.02986 0.00014 -0.00010 0.00004 2 1PX -0.34208 0.11533 0.00039 -0.00056 -0.00014 3 1PY 0.04999 -0.29127 -0.00040 0.00148 0.00042 4 1PZ 0.00105 -0.00157 0.22558 -0.43019 -0.36637 5 2 C 1S -0.06393 -0.02316 0.00001 0.00009 0.00007 6 1PX 0.29204 -0.12196 -0.00079 -0.00022 0.00026 7 1PY -0.01289 0.37175 -0.00006 -0.00107 -0.00009 8 1PZ 0.00011 -0.00082 -0.36020 -0.34971 0.23239 9 3 C 1S 0.06393 -0.02316 -0.00001 0.00009 0.00007 10 1PX -0.29204 -0.12197 0.00079 -0.00022 0.00026 11 1PY -0.01288 -0.37175 -0.00006 0.00107 0.00009 12 1PZ 0.00010 0.00083 -0.36024 0.34967 -0.23239 13 4 C 1S 0.02342 0.02986 -0.00014 -0.00010 0.00004 14 1PX 0.34208 0.11534 -0.00038 -0.00056 -0.00014 15 1PY 0.04999 0.29127 -0.00040 -0.00147 -0.00042 16 1PZ 0.00104 0.00157 0.22553 0.43021 0.36637 17 5 C 1S 0.02577 -0.01980 0.00006 -0.00002 0.00001 18 1PX -0.29237 -0.06095 -0.00002 -0.00006 -0.00007 19 1PY 0.00808 -0.28095 -0.00073 0.00027 -0.00055 20 1PZ 0.00079 0.00013 0.44474 0.26141 0.32264 21 6 C 1S -0.02577 -0.01980 -0.00006 -0.00002 0.00001 22 1PX 0.29237 -0.06094 0.00001 -0.00005 -0.00007 23 1PY 0.00807 0.28095 -0.00073 -0.00027 0.00056 24 1PZ 0.00080 -0.00014 0.44477 -0.26136 -0.32264 25 7 H 1S 0.02508 -0.24152 0.00004 0.00071 -0.00010 26 8 H 1S -0.02508 -0.24152 -0.00005 0.00071 -0.00010 27 9 H 1S 0.23253 0.14932 -0.00008 -0.00035 -0.00002 28 10 H 1S -0.23254 0.14932 0.00008 -0.00035 -0.00002 29 11 C 1S -0.03691 0.02482 0.00012 -0.00007 -0.00013 30 1PX 0.30503 0.02257 0.00058 -0.00053 0.00092 31 1PY 0.06928 0.20296 0.00021 -0.00022 -0.00022 32 1PZ 0.00104 0.00081 -0.34867 0.35257 -0.45571 33 12 H 1S 0.21116 0.11551 0.00008 -0.00014 0.00001 34 13 H 1S -0.07535 -0.16740 -0.00016 0.00025 0.00007 35 14 C 1S 0.03691 0.02482 -0.00012 -0.00007 -0.00012 36 1PX -0.30503 0.02256 -0.00058 -0.00054 0.00093 37 1PY 0.06928 -0.20296 0.00021 0.00022 0.00021 38 1PZ 0.00105 -0.00080 -0.34862 -0.35261 0.45571 39 15 H 1S 0.07535 -0.16740 0.00015 0.00026 0.00006 40 16 H 1S -0.21116 0.11551 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1S 0.84180 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.169428 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.937887 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.937887 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.169427 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.138148 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.138146 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.849264 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.849264 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.853872 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.853872 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.366010 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.841795 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.843597 0.000000 0.000000 0.000000 14 C 0.000000 4.366009 0.000000 0.000000 15 H 0.000000 0.000000 0.843597 0.000000 16 H 0.000000 0.000000 0.000000 0.841795 Mulliken charges: 1 1 C -0.169428 2 C 0.062113 3 C 0.062113 4 C -0.169427 5 C -0.138148 6 C -0.138146 7 H 0.150736 8 H 0.150736 9 H 0.146128 10 H 0.146128 11 C -0.366010 12 H 0.158205 13 H 0.156403 14 C -0.366009 15 H 0.156403 16 H 0.158205 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.018692 2 C 0.062113 3 C 0.062113 4 C -0.018691 5 C 0.007980 6 C 0.007981 11 C -0.051402 14 C -0.051402 APT charges: 1 1 C -0.193724 2 C 0.072239 3 C 0.072239 4 C -0.193721 5 C -0.153136 6 C -0.153133 7 H 0.172882 8 H 0.172882 9 H 0.178364 10 H 0.178364 11 C -0.463328 12 H 0.165544 13 H 0.221133 14 C -0.463327 15 H 0.221132 16 H 0.165544 Sum of APT charges = -0.00005 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.020842 2 C 0.072239 3 C 0.072239 4 C -0.020840 5 C 0.025227 6 C 0.025231 11 C -0.076651 14 C -0.076651 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2468 Y= 0.0000 Z= 0.0000 Tot= 0.2468 N-N= 1.866670652226D+02 E-N=-3.231311564971D+02 KE=-2.480823438223D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.086327 -1.081329 2 O -1.009417 -1.000127 3 O -0.986898 -0.982690 4 O -0.899552 -0.888582 5 O -0.832935 -0.832211 6 O -0.764128 -0.752325 7 O -0.716568 -0.712474 8 O -0.625624 -0.604290 9 O -0.602197 -0.556582 10 O -0.589331 -0.589828 11 O -0.524620 -0.505931 12 O -0.520458 -0.476455 13 O -0.503337 -0.506244 14 O -0.489487 -0.472687 15 O -0.483805 -0.468014 16 O -0.445083 -0.422618 17 O -0.423343 -0.419223 18 O -0.396354 -0.399900 19 O -0.394915 -0.395011 20 O -0.315701 -0.337596 21 V -0.025022 -0.291016 22 V 0.041999 -0.252206 23 V 0.042293 -0.247879 24 V 0.098302 -0.215645 25 V 0.143747 -0.196677 26 V 0.146436 -0.192306 27 V 0.157607 -0.207697 28 V 0.171052 -0.177256 29 V 0.192485 -0.180380 30 V 0.200485 -0.188858 31 V 0.201358 -0.206632 32 V 0.214878 -0.188859 33 V 0.217908 -0.200720 34 V 0.220573 -0.217472 35 V 0.222265 -0.214185 36 V 0.225200 -0.215835 37 V 0.227154 -0.182116 38 V 0.230282 -0.198173 39 V 0.231216 -0.221339 40 V 0.242844 -0.220054 Total kinetic energy from orbitals=-2.480823438223D+01 Exact polarizability: 107.319 0.000 101.901 0.000 -0.042 13.023 Approx polarizability: 84.768 0.000 65.482 0.000 -0.013 8.422 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 --- -0.8078 -0.1834 -0.0048 0.4873 2.0778 2.2283 Low frequencies --- 5.7963 194.4257 337.1257 Diagonal vibrational polarizability: 2.6916157 2.6604850 10.8004413 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 -- 5.7961 194.4257 337.1257 Red. masses -- 3.1294 3.1732 2.5156 Frc consts -- 0.0001 0.0707 0.1684 IR Inten -- 0.0000 0.8177 0.0686 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.18 0.00 0.00 0.18 -0.03 0.03 0.00 2 6 0.00 0.00 0.01 0.00 0.00 0.15 -0.06 0.00 0.00 3 6 0.00 0.00 -0.01 0.00 0.00 0.15 -0.06 0.00 0.00 4 6 0.00 0.00 0.18 0.00 0.00 0.18 -0.03 -0.03 0.00 5 6 0.00 0.00 0.12 0.00 0.00 -0.16 -0.02 0.00 0.00 6 6 0.00 0.00 -0.12 0.00 0.00 -0.16 -0.02 0.00 0.00 7 1 0.00 0.00 -0.35 0.00 0.00 0.40 -0.02 0.03 0.00 8 1 0.00 0.00 0.35 0.00 0.00 0.40 -0.02 -0.03 0.00 9 1 0.00 0.00 0.24 0.00 0.00 -0.34 -0.03 0.01 0.00 10 1 0.00 0.00 -0.24 0.00 0.00 -0.34 -0.03 -0.01 0.00 11 6 0.00 0.00 -0.23 0.00 0.00 -0.13 0.09 0.23 0.00 12 1 0.00 0.00 -0.41 0.00 0.00 -0.28 -0.01 0.49 0.00 13 1 0.00 0.00 -0.25 0.00 0.00 -0.22 0.36 0.24 0.00 14 6 0.00 0.00 0.23 0.00 0.00 -0.13 0.09 -0.23 0.00 15 1 0.00 0.00 0.25 0.00 0.00 -0.22 0.36 -0.24 0.00 16 1 0.00 0.00 0.41 0.00 0.00 -0.28 -0.01 -0.49 0.00 4 5 6 A A A Frequencies -- 386.2940 410.9478 419.8458 Red. masses -- 2.0942 2.2754 2.9206 Frc consts -- 0.1841 0.2264 0.3033 IR Inten -- 0.0000 9.3236 2.1022 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.09 0.00 0.00 -0.11 -0.07 0.02 0.00 2 6 0.00 0.00 0.10 0.00 0.00 0.20 0.02 0.19 0.00 3 6 0.00 0.00 -0.10 0.00 0.00 0.20 -0.02 0.19 0.00 4 6 0.00 0.00 -0.09 0.00 0.00 -0.11 0.07 0.02 0.00 5 6 0.00 0.00 0.17 0.00 0.00 0.04 0.00 -0.12 0.00 6 6 0.00 0.00 -0.17 0.00 0.00 0.04 0.00 -0.12 0.00 7 1 0.00 0.00 0.10 0.00 0.00 -0.45 -0.22 0.02 0.01 8 1 0.00 0.00 -0.10 0.00 0.00 -0.45 0.22 0.02 0.01 9 1 0.00 0.00 0.58 0.00 0.00 -0.02 0.04 -0.18 0.00 10 1 0.00 0.00 -0.58 0.00 0.00 -0.02 -0.04 -0.18 0.00 11 6 0.00 0.00 0.03 0.00 0.00 -0.06 -0.17 -0.04 0.00 12 1 0.00 0.00 0.30 0.00 0.00 0.13 -0.06 -0.32 0.00 13 1 0.00 0.00 -0.13 0.00 0.00 -0.47 -0.47 -0.05 0.00 14 6 0.00 0.00 -0.03 0.00 0.00 -0.06 0.17 -0.04 0.00 15 1 0.00 0.00 0.13 0.00 0.00 -0.47 0.47 -0.05 0.00 16 1 0.00 0.00 -0.30 0.00 0.00 0.13 0.06 -0.32 0.00 7 8 9 A A A Frequencies -- 473.5230 553.9556 576.4560 Red. masses -- 4.7290 6.8547 1.0732 Frc consts -- 0.6247 1.2393 0.2101 IR Inten -- 0.4051 0.8629 12.3124 Atom AN X Y Z X Y Z X Y Z 1 6 0.18 -0.11 0.00 0.05 0.36 0.00 0.00 0.00 0.02 2 6 0.19 0.01 0.00 -0.17 0.02 0.00 0.00 0.00 -0.05 3 6 -0.19 0.01 0.00 -0.17 -0.02 0.00 0.00 0.00 -0.05 4 6 -0.18 -0.11 0.00 0.05 -0.36 0.00 0.00 0.00 0.02 5 6 -0.17 -0.12 0.00 0.29 -0.02 0.00 0.00 0.00 -0.01 6 6 0.17 -0.12 0.00 0.29 0.02 0.00 0.00 0.00 -0.01 7 1 0.08 -0.11 0.00 0.04 0.33 0.00 0.00 0.00 0.25 8 1 -0.08 -0.11 0.00 0.04 -0.33 0.00 0.00 0.00 0.25 9 1 -0.24 0.04 0.00 0.16 0.20 0.00 0.00 0.00 0.11 10 1 0.24 0.04 0.00 0.16 -0.20 0.00 0.00 0.00 0.11 11 6 -0.11 0.17 0.00 -0.16 0.02 0.00 0.00 0.00 0.01 12 1 -0.20 0.40 0.00 -0.17 0.03 0.00 0.00 0.00 0.48 13 1 0.13 0.18 0.00 -0.16 0.02 0.00 0.00 0.00 -0.43 14 6 0.11 0.17 0.00 -0.16 -0.02 0.00 0.00 0.00 0.01 15 1 -0.13 0.18 0.00 -0.16 -0.02 0.00 0.00 0.00 -0.43 16 1 0.20 0.40 0.00 -0.17 -0.03 0.00 0.00 0.00 0.48 10 11 12 A A A Frequencies -- 594.9860 707.7367 805.4851 Red. masses -- 1.1189 2.6660 1.2631 Frc consts -- 0.2334 0.7868 0.4828 IR Inten -- 0.0001 0.0001 73.0264 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.05 0.00 0.00 -0.02 0.00 0.00 0.07 2 6 0.00 0.00 0.03 0.00 0.00 0.26 0.00 0.00 -0.06 3 6 0.00 0.00 -0.03 0.00 0.00 -0.26 0.00 0.00 -0.06 4 6 0.00 0.00 0.05 0.00 0.00 0.02 0.00 0.00 0.07 5 6 0.00 0.00 -0.04 0.00 0.00 -0.07 0.00 0.00 0.05 6 6 0.00 0.00 0.04 0.00 0.00 0.07 0.00 0.00 0.05 7 1 0.00 0.00 -0.20 0.00 0.00 -0.48 0.00 0.00 -0.32 8 1 0.00 0.00 0.20 0.00 0.00 0.48 0.00 0.00 -0.32 9 1 0.00 0.00 -0.12 0.00 0.00 -0.06 0.00 0.00 -0.60 10 1 0.00 0.00 0.12 0.00 0.00 0.06 0.00 0.00 -0.60 11 6 0.00 0.00 0.00 0.00 0.00 0.03 0.00 0.00 0.00 12 1 0.00 0.00 0.48 0.00 0.00 -0.08 0.00 0.00 0.16 13 1 0.00 0.00 -0.45 0.00 0.00 0.43 0.00 0.00 -0.06 14 6 0.00 0.00 0.00 0.00 0.00 -0.03 0.00 0.00 0.00 15 1 0.00 0.00 0.45 0.00 0.00 -0.43 0.00 0.00 -0.06 16 1 0.00 0.00 -0.48 0.00 0.00 0.08 0.00 0.00 0.16 13 14 15 A A A Frequencies -- 817.6042 836.6654 895.7806 Red. masses -- 5.9963 3.4511 1.5249 Frc consts -- 2.3617 1.4233 0.7209 IR Inten -- 1.9326 0.7518 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 -0.23 0.00 -0.12 0.16 0.00 0.00 0.00 0.10 2 6 0.13 -0.01 0.00 0.05 0.16 0.00 0.00 0.00 -0.08 3 6 -0.13 -0.01 0.00 0.05 -0.16 0.00 0.00 0.00 0.08 4 6 0.07 -0.23 0.00 -0.12 -0.16 0.00 0.00 0.00 -0.10 5 6 0.31 0.17 0.00 -0.06 -0.02 0.00 0.00 0.00 -0.08 6 6 -0.31 0.17 0.00 -0.06 0.02 0.00 0.00 0.00 0.08 7 1 0.09 -0.21 0.00 -0.26 0.15 0.00 0.00 0.00 -0.56 8 1 -0.09 -0.21 0.00 -0.26 -0.15 0.00 0.00 0.00 0.56 9 1 0.34 0.05 0.01 -0.14 0.11 0.00 0.00 0.00 0.39 10 1 -0.34 0.05 0.01 -0.14 -0.11 0.00 0.00 0.00 -0.39 11 6 -0.15 0.06 0.00 0.12 -0.15 0.00 0.00 0.00 0.00 12 1 -0.22 0.23 0.00 0.03 0.11 0.00 0.00 0.00 -0.10 13 1 -0.02 0.06 0.00 0.49 -0.13 0.00 0.00 0.00 -0.06 14 6 0.15 0.06 0.00 0.12 0.15 0.00 0.00 0.00 0.00 15 1 0.02 0.06 0.00 0.49 0.13 0.00 0.00 0.00 0.06 16 1 0.22 0.23 0.00 0.03 -0.11 0.00 0.00 0.00 0.10 16 17 18 A A A Frequencies -- 951.4874 954.1764 958.9139 Red. masses -- 1.5681 1.5648 1.4495 Frc consts -- 0.8364 0.8394 0.7853 IR Inten -- 5.9326 2.6768 0.0356 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.08 0.00 0.05 -0.10 0.00 0.00 0.00 -0.11 2 6 -0.03 0.01 0.00 -0.03 0.02 0.00 0.00 0.00 0.02 3 6 -0.03 -0.01 0.00 0.03 0.02 0.00 0.00 0.00 0.02 4 6 0.05 0.08 0.00 -0.05 -0.10 0.00 0.00 0.00 -0.11 5 6 0.04 0.02 0.00 0.00 0.02 0.00 0.00 0.00 0.08 6 6 0.04 -0.02 0.00 0.00 0.02 0.00 0.00 0.00 0.08 7 1 0.05 -0.07 0.00 0.11 -0.08 0.00 0.00 0.00 0.54 8 1 0.05 0.07 0.00 -0.11 -0.08 0.00 0.00 0.00 0.54 9 1 0.08 -0.05 0.00 -0.08 0.17 0.00 0.00 0.00 -0.42 10 1 0.08 0.05 0.00 0.08 0.17 0.00 0.00 0.00 -0.42 11 6 -0.09 -0.08 0.00 0.07 0.08 0.00 0.00 0.00 0.01 12 1 -0.27 0.45 0.00 0.25 -0.42 0.00 0.00 0.00 -0.10 13 1 0.43 -0.04 0.00 -0.43 0.04 0.00 0.00 0.00 -0.02 14 6 -0.09 0.08 0.00 -0.07 0.08 0.00 0.00 0.00 0.01 15 1 0.43 0.04 0.00 0.43 0.04 0.00 0.00 0.00 -0.02 16 1 -0.27 -0.45 0.00 -0.25 -0.42 0.00 0.00 0.00 -0.10 19 20 21 A A A Frequencies -- 983.7656 1029.2125 1036.8012 Red. masses -- 1.6672 1.3926 1.3613 Frc consts -- 0.9506 0.8692 0.8622 IR Inten -- 0.0000 0.0003 187.9465 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.10 0.00 0.00 -0.01 0.00 0.00 -0.01 2 6 0.00 0.00 0.02 0.00 0.00 0.05 0.00 0.00 0.04 3 6 0.00 0.00 -0.02 0.00 0.00 -0.05 0.00 0.00 0.04 4 6 0.00 0.00 0.10 0.00 0.00 0.01 0.00 0.00 -0.01 5 6 0.00 0.00 -0.14 0.00 0.00 -0.01 0.00 0.00 0.01 6 6 0.00 0.00 0.14 0.00 0.00 0.01 0.00 0.00 0.01 7 1 0.00 0.00 0.37 0.00 0.00 0.06 0.00 0.00 0.07 8 1 0.00 0.00 -0.37 0.00 0.00 -0.06 0.00 0.00 0.07 9 1 0.00 0.00 0.57 0.00 0.00 0.02 0.00 0.00 -0.01 10 1 0.00 0.00 -0.57 0.00 0.00 -0.02 0.00 0.00 -0.01 11 6 0.00 0.00 -0.01 0.00 0.00 0.12 0.00 0.00 -0.12 12 1 0.00 0.00 0.07 0.00 0.00 -0.49 0.00 0.00 0.49 13 1 0.00 0.00 0.05 0.00 0.00 -0.49 0.00 0.00 0.49 14 6 0.00 0.00 0.01 0.00 0.00 -0.12 0.00 0.00 -0.12 15 1 0.00 0.00 -0.05 0.00 0.00 0.49 0.00 0.00 0.49 16 1 0.00 0.00 -0.07 0.00 0.00 0.49 0.00 0.00 0.49 22 23 24 A A A Frequencies -- 1099.1389 1163.6181 1194.5567 Red. masses -- 1.8781 1.4190 1.0639 Frc consts -- 1.3368 1.1320 0.8944 IR Inten -- 3.3481 16.1379 3.3855 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.06 0.00 0.00 -0.07 0.00 -0.02 0.00 0.00 2 6 -0.01 0.03 0.00 -0.06 0.08 0.00 0.02 -0.04 0.00 3 6 -0.01 -0.03 0.00 0.06 0.08 0.00 0.02 0.04 0.00 4 6 -0.03 0.06 0.00 0.00 -0.07 0.00 -0.02 0.00 0.00 5 6 0.09 0.16 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 6 6 0.09 -0.16 0.00 0.01 0.01 0.00 0.00 0.00 0.00 7 1 -0.58 -0.06 0.00 -0.31 -0.05 0.00 0.30 -0.01 0.00 8 1 -0.58 0.06 0.00 0.31 -0.05 0.00 0.30 0.01 0.00 9 1 -0.03 0.34 0.00 -0.26 0.50 0.00 -0.29 0.56 0.00 10 1 -0.03 -0.34 0.00 0.26 0.50 0.00 -0.29 -0.56 0.00 11 6 0.01 0.02 0.00 0.00 -0.06 0.00 -0.01 -0.01 0.00 12 1 0.03 -0.04 0.00 -0.04 0.08 0.00 -0.02 0.04 0.00 13 1 -0.07 0.01 0.00 0.23 -0.03 0.00 0.04 0.00 0.00 14 6 0.01 -0.02 0.00 0.00 -0.06 0.00 -0.01 0.01 0.00 15 1 -0.07 -0.01 0.00 -0.23 -0.03 0.00 0.04 0.00 0.00 16 1 0.03 0.04 0.00 0.04 0.08 0.00 -0.02 -0.04 0.00 25 26 27 A A A Frequencies -- 1268.0702 1314.9774 1330.1129 Red. masses -- 1.3564 1.2501 1.1721 Frc consts -- 1.2850 1.2736 1.2217 IR Inten -- 0.0113 7.4003 33.1738 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.03 0.00 0.07 -0.04 0.00 0.02 0.02 0.00 2 6 0.07 -0.09 0.00 0.00 0.05 0.00 0.06 -0.02 0.00 3 6 -0.07 -0.09 0.00 0.00 0.05 0.00 0.06 0.02 0.00 4 6 0.01 0.03 0.00 -0.07 -0.04 0.00 0.02 -0.02 0.00 5 6 0.00 0.02 0.00 -0.01 0.05 0.00 -0.02 -0.05 0.00 6 6 0.00 0.02 0.00 0.01 0.05 0.00 -0.02 0.05 0.00 7 1 -0.67 0.04 0.00 -0.16 -0.02 0.00 -0.21 0.02 0.00 8 1 0.67 0.04 0.00 0.16 -0.02 0.00 -0.21 -0.02 0.00 9 1 0.00 0.04 0.00 0.17 -0.33 0.00 -0.06 0.04 0.00 10 1 0.00 0.04 0.00 -0.17 -0.33 0.00 -0.06 -0.04 0.00 11 6 0.01 0.04 0.00 -0.01 0.00 0.00 0.02 -0.02 0.00 12 1 0.04 -0.08 0.00 0.14 -0.34 0.00 -0.18 0.46 0.00 13 1 -0.14 0.02 0.00 0.43 0.01 0.00 -0.44 -0.02 0.00 14 6 -0.01 0.04 0.00 0.01 0.00 0.00 0.02 0.02 0.00 15 1 0.14 0.02 0.00 -0.43 0.01 0.00 -0.44 0.02 0.00 16 1 -0.04 -0.08 0.00 -0.14 -0.34 0.00 -0.18 -0.46 0.00 28 29 30 A A A Frequencies -- 1354.6441 1378.1336 1414.9249 Red. masses -- 1.5154 1.7720 6.0125 Frc consts -- 1.6384 1.9829 7.0920 IR Inten -- 2.0686 4.0720 23.3445 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 -0.05 0.00 -0.06 -0.01 0.00 0.19 -0.13 0.00 2 6 -0.07 0.04 0.00 -0.04 0.10 0.00 -0.19 0.31 0.00 3 6 0.07 0.04 0.00 -0.04 -0.10 0.00 -0.19 -0.31 0.00 4 6 -0.08 -0.05 0.00 -0.06 0.01 0.00 0.19 0.13 0.00 5 6 -0.03 0.05 0.00 0.02 0.12 0.00 0.00 -0.21 0.00 6 6 0.03 0.05 0.00 0.02 -0.12 0.00 0.00 0.21 0.00 7 1 -0.20 -0.03 0.00 0.53 -0.03 0.00 -0.08 -0.06 0.00 8 1 0.20 -0.03 0.00 0.53 0.03 0.00 -0.08 0.06 0.00 9 1 0.15 -0.32 0.00 0.12 -0.12 0.00 -0.24 0.36 0.00 10 1 -0.15 -0.32 0.00 0.12 0.12 0.00 -0.24 -0.36 0.00 11 6 0.04 -0.05 0.00 0.06 -0.02 0.00 0.05 0.02 0.00 12 1 -0.15 0.41 0.00 -0.04 0.19 0.00 0.06 -0.12 0.00 13 1 -0.34 -0.04 0.00 -0.34 -0.04 0.00 -0.23 -0.02 0.00 14 6 -0.04 -0.05 0.00 0.06 0.02 0.00 0.05 -0.02 0.00 15 1 0.34 -0.04 0.00 -0.34 0.04 0.00 -0.23 0.02 0.00 16 1 0.15 0.41 0.00 -0.04 -0.19 0.00 0.06 0.12 0.00 31 32 33 A A A Frequencies -- 1715.7547 1748.5760 1748.6542 Red. masses -- 10.1087 9.7322 9.4675 Frc consts -- 17.5330 17.5319 17.0567 IR Inten -- 0.3036 1.3463 0.8838 Atom AN X Y Z X Y Z X Y Z 1 6 0.40 0.18 0.00 0.08 0.07 0.00 0.22 0.11 0.00 2 6 -0.14 -0.08 0.00 0.37 0.31 0.00 0.30 0.17 0.00 3 6 -0.14 0.08 0.00 0.35 -0.30 0.00 -0.33 0.20 0.00 4 6 0.40 -0.18 0.00 0.07 -0.06 0.00 -0.22 0.11 0.00 5 6 -0.31 0.30 0.00 -0.10 0.10 0.00 0.25 -0.15 0.00 6 6 -0.31 -0.30 0.00 -0.12 -0.11 0.00 -0.24 -0.14 0.00 7 1 -0.04 0.16 0.00 0.11 0.08 0.00 0.03 0.10 0.00 8 1 -0.04 -0.16 0.00 0.11 -0.07 0.00 -0.04 0.11 0.00 9 1 -0.22 0.05 0.00 -0.08 0.01 0.00 0.05 0.19 0.00 10 1 -0.22 -0.05 0.00 -0.08 0.01 0.00 -0.04 0.19 0.00 11 6 0.07 -0.06 0.00 -0.30 0.20 0.00 0.29 -0.18 0.00 12 1 0.03 0.01 0.00 -0.17 -0.09 0.00 0.17 0.10 0.00 13 1 0.01 -0.06 0.00 -0.02 0.18 0.00 -0.03 -0.18 0.00 14 6 0.07 0.06 0.00 -0.32 -0.21 0.00 -0.27 -0.16 0.00 15 1 0.01 0.06 0.00 -0.02 -0.20 0.00 0.03 -0.16 0.00 16 1 0.03 -0.01 0.00 -0.19 0.10 0.00 -0.16 0.09 0.00 34 35 36 A A A Frequencies -- 1766.0088 2726.9540 2727.0254 Red. masses -- 9.7945 1.0956 1.0941 Frc consts -- 17.9977 4.8004 4.7941 IR Inten -- 0.0367 42.8866 37.6083 Atom AN X Y Z X Y Z X Y Z 1 6 0.35 0.14 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 2 6 -0.30 -0.12 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.30 -0.12 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.35 0.14 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 5 6 0.28 -0.17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.28 -0.17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.10 0.15 0.00 0.00 0.07 0.00 0.00 0.09 0.00 8 1 0.10 0.15 0.00 0.00 -0.07 0.00 0.00 0.09 0.00 9 1 0.03 0.20 0.00 0.01 0.01 0.00 -0.03 -0.02 0.00 10 1 -0.04 0.20 0.00 0.01 -0.01 0.00 0.03 -0.02 0.00 11 6 -0.19 0.12 0.00 -0.04 -0.05 0.00 0.04 0.05 0.00 12 1 -0.10 -0.04 0.00 0.49 0.17 0.00 -0.49 -0.18 0.00 13 1 0.02 0.12 0.00 -0.04 0.46 0.00 0.04 -0.47 0.00 14 6 0.19 0.12 0.00 -0.04 0.05 0.00 -0.04 0.05 0.00 15 1 -0.02 0.12 0.00 -0.04 -0.46 0.00 -0.04 -0.47 0.00 16 1 0.10 -0.04 0.00 0.50 -0.18 0.00 0.49 -0.18 0.00 37 38 39 A A A Frequencies -- 2744.9784 2748.5937 2755.6092 Red. masses -- 1.0700 1.0693 1.0733 Frc consts -- 4.7503 4.7594 4.8020 IR Inten -- 96.5071 39.1524 98.3294 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.04 0.00 0.00 -0.04 0.00 0.00 -0.03 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.01 -0.04 0.00 0.00 0.04 0.00 0.00 -0.03 0.00 5 6 0.03 0.01 0.00 -0.03 -0.01 0.00 -0.04 -0.02 0.00 6 6 -0.03 0.01 0.00 -0.03 0.01 0.00 0.04 -0.02 0.00 7 1 0.01 0.54 0.00 0.01 0.60 0.00 0.01 0.44 0.00 8 1 -0.01 0.54 0.00 0.01 -0.60 0.00 -0.01 0.44 0.00 9 1 -0.40 -0.20 0.00 0.32 0.16 0.00 0.49 0.25 0.00 10 1 0.40 -0.20 0.00 0.32 -0.16 0.00 -0.49 0.25 0.00 11 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.06 0.02 0.00 -0.06 -0.02 0.00 0.05 0.02 0.00 13 1 -0.01 0.06 0.00 0.00 -0.03 0.00 0.00 -0.01 0.00 14 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.01 0.06 0.00 0.00 0.03 0.00 0.00 -0.01 0.00 16 1 -0.06 0.02 0.00 -0.06 0.02 0.00 -0.05 0.02 0.00 40 41 42 A A A Frequencies -- 2764.4274 2781.9068 2788.6713 Red. masses -- 1.0802 1.0544 1.0546 Frc consts -- 4.8637 4.8076 4.8319 IR Inten -- 190.4064 238.8281 115.3116 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.03 0.00 0.00 0.00 0.00 0.00 0.01 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 5 6 -0.05 -0.02 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 6 6 -0.05 0.02 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 7 1 -0.01 -0.35 0.00 0.00 -0.02 0.00 0.00 -0.07 0.00 8 1 -0.01 0.35 0.00 0.00 -0.02 0.00 0.00 0.07 0.00 9 1 0.54 0.27 0.00 -0.03 -0.02 0.00 0.06 0.03 0.00 10 1 0.54 -0.27 0.00 0.03 -0.02 0.00 0.06 -0.03 0.00 11 6 -0.01 0.00 0.00 -0.04 0.03 0.00 0.04 -0.03 0.00 12 1 0.07 0.03 0.00 0.43 0.19 0.00 -0.42 -0.18 0.00 13 1 0.00 -0.06 0.00 0.01 -0.52 0.00 -0.01 0.53 0.00 14 6 -0.01 0.00 0.00 0.04 0.03 0.00 0.04 0.03 0.00 15 1 0.00 0.06 0.00 -0.01 -0.52 0.00 -0.01 -0.52 0.00 16 1 0.07 -0.03 0.00 -0.43 0.19 0.00 -0.42 0.18 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 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 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 104.06260 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 560.83023 766.083601326.91180 X 1.00000 0.00000 0.00000 Y 0.00000 1.00000 0.00001 Z 0.00000 -0.00001 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.15444 0.11306 0.06527 Rotational constants (GHZ): 3.21798 2.35580 1.36011 Zero-point vibrational energy 325780.9 (Joules/Mol) 77.86351 (Kcal/Mol) Warning -- explicit consideration of 10 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 8.34 279.73 485.05 555.79 591.26 (Kelvin) 604.06 681.29 797.02 829.39 856.05 1018.27 1158.91 1176.35 1203.77 1288.83 1368.98 1372.85 1379.66 1415.42 1480.81 1491.72 1581.41 1674.18 1718.70 1824.47 1891.96 1913.73 1949.03 1982.82 2035.76 2468.59 2515.81 2515.92 2540.89 3923.47 3923.58 3949.41 3954.61 3964.70 3977.39 4002.54 4012.27 Zero-point correction= 0.124083 (Hartree/Particle) Thermal correction to Energy= 0.131217 Thermal correction to Enthalpy= 0.132161 Thermal correction to Gibbs Free Energy= 0.090755 Sum of electronic and zero-point Energies= 0.211374 Sum of electronic and thermal Energies= 0.218508 Sum of electronic and thermal Enthalpies= 0.219452 Sum of electronic and thermal Free Energies= 0.178046 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 82.340 27.505 87.146 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.837 Rotational 0.889 2.981 27.835 Vibrational 80.563 21.544 19.474 Vibration 1 0.593 1.987 9.095 Vibration 2 0.635 1.848 2.185 Vibration 3 0.718 1.601 1.226 Vibration 4 0.755 1.499 1.014 Vibration 5 0.775 1.446 0.923 Vibration 6 0.783 1.427 0.892 Vibration 7 0.830 1.309 0.728 Vibration 8 0.909 1.131 0.536 Vibration 9 0.933 1.082 0.492 Vibration 10 0.953 1.042 0.458 Q Log10(Q) Ln(Q) Total Bot 0.180098D-41 -41.744492 -96.120244 Total V=0 0.213694D+16 15.329793 35.298153 Vib (Bot) 0.159694D-54 -54.796710 -126.174088 Vib (Bot) 1 0.357512D+02 1.553291 3.576584 Vib (Bot) 2 0.102772D+01 0.011874 0.027341 Vib (Bot) 3 0.551786D+00 -0.258229 -0.594594 Vib (Bot) 4 0.465982D+00 -0.331631 -0.763609 Vib (Bot) 5 0.430217D+00 -0.366313 -0.843466 Vib (Bot) 6 0.418273D+00 -0.378540 -0.871621 Vib (Bot) 7 0.355152D+00 -0.449585 -1.035208 Vib (Bot) 8 0.282218D+00 -0.549416 -1.265076 Vib (Bot) 9 0.265281D+00 -0.576294 -1.326967 Vib (Bot) 10 0.252257D+00 -0.598157 -1.377307 Vib (V=0) 0.189485D+03 2.277575 5.244309 Vib (V=0) 1 0.362547D+02 1.559364 3.590569 Vib (V=0) 2 0.164289D+01 0.215609 0.496459 Vib (V=0) 3 0.124463D+01 0.095039 0.218835 Vib (V=0) 4 0.118348D+01 0.073159 0.168455 Vib (V=0) 5 0.115961D+01 0.064312 0.148085 Vib (V=0) 6 0.115188D+01 0.061409 0.141398 Vib (V=0) 7 0.111330D+01 0.046611 0.107326 Vib (V=0) 8 0.107415D+01 0.031064 0.071529 Vib (V=0) 9 0.106602D+01 0.027764 0.063928 Vib (V=0) 10 0.106003D+01 0.025318 0.058297 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.417251D+08 7.620397 17.546613 Rotational 0.270285D+06 5.431821 12.507231 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001928 0.000000501 0.000000645 2 6 0.000000637 -0.000003737 -0.000000620 3 6 0.000000635 0.000003172 -0.000001154 4 6 -0.000001618 0.000000154 0.000000839 5 6 0.000001645 0.000000615 -0.000000137 6 6 0.000000405 -0.000000959 0.000000170 7 1 0.000000635 0.000000353 -0.000000118 8 1 0.000000038 -0.000000483 -0.000000052 9 1 -0.000000198 -0.000000468 -0.000000297 10 1 0.000000249 0.000000004 -0.000000215 11 6 0.000001853 -0.000000902 0.000000775 12 1 -0.000000690 -0.000000392 -0.000000253 13 1 -0.000001050 -0.000000372 -0.000000086 14 6 -0.000000825 0.000000007 0.000000997 15 1 -0.000000024 0.000001467 -0.000000191 16 1 0.000000235 0.000001041 -0.000000303 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003737 RMS 0.000001037 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000002537 RMS 0.000000660 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00002 0.00749 0.00976 0.01696 0.01841 Eigenvalues --- 0.02030 0.02121 0.02310 0.02338 0.02894 Eigenvalues --- 0.03045 0.04437 0.04448 0.08569 0.08590 Eigenvalues --- 0.10410 0.10591 0.10775 0.10935 0.11210 Eigenvalues --- 0.11225 0.14609 0.14737 0.15351 0.16556 Eigenvalues --- 0.18515 0.26235 0.26377 0.26901 0.26946 Eigenvalues --- 0.27529 0.27962 0.28032 0.28086 0.37884 Eigenvalues --- 0.38725 0.39902 0.42610 0.66343 0.71790 Eigenvalues --- 0.75016 0.76601 Angle between quadratic step and forces= 88.55 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00172105 RMS(Int)= 0.00000068 Iteration 2 RMS(Cart)= 0.00000117 RMS(Int)= 0.00000015 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000015 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78435 0.00000 0.00000 0.00000 0.00000 2.78435 R2 2.54499 0.00000 0.00000 0.00000 0.00000 2.54499 R3 2.05986 0.00000 0.00000 0.00000 0.00000 2.05986 R4 2.81088 0.00000 0.00000 0.00001 0.00001 2.81089 R5 2.53902 0.00000 0.00000 0.00000 0.00000 2.53902 R6 2.78436 0.00000 0.00000 0.00000 0.00000 2.78435 R7 2.53902 0.00000 0.00000 0.00000 0.00000 2.53902 R8 2.54499 0.00000 0.00000 0.00000 0.00000 2.54499 R9 2.05986 0.00000 0.00000 0.00000 0.00000 2.05986 R10 2.75557 0.00000 0.00000 0.00000 0.00000 2.75557 R11 2.05732 0.00000 0.00000 0.00000 0.00000 2.05732 R12 2.05732 0.00000 0.00000 0.00000 0.00000 2.05732 R13 2.04082 0.00000 0.00000 0.00000 0.00000 2.04082 R14 2.03996 0.00000 0.00000 0.00000 0.00000 2.03996 R15 2.03996 0.00000 0.00000 -0.00001 -0.00001 2.03996 R16 2.04082 0.00000 0.00000 0.00000 0.00000 2.04082 A1 2.13219 0.00000 0.00000 0.00000 0.00000 2.13219 A2 2.03050 0.00000 0.00000 0.00000 0.00000 2.03050 A3 2.12049 0.00000 0.00000 0.00000 0.00000 2.12050 A4 2.04476 0.00000 0.00000 0.00000 0.00000 2.04476 A5 2.09611 0.00000 0.00000 0.00000 0.00000 2.09612 A6 2.14231 0.00000 0.00000 -0.00001 0.00000 2.14230 A7 2.04476 0.00000 0.00000 0.00000 0.00000 2.04476 A8 2.14232 0.00000 0.00000 -0.00001 -0.00001 2.14230 A9 2.09611 0.00000 0.00000 0.00001 0.00001 2.09612 A10 2.13219 0.00000 0.00000 0.00000 0.00000 2.13219 A11 2.03050 0.00000 0.00000 0.00000 0.00000 2.03050 A12 2.12049 0.00000 0.00000 0.00000 0.00000 2.12050 A13 2.10623 0.00000 0.00000 0.00000 0.00000 2.10623 A14 2.12941 0.00000 0.00000 0.00000 0.00000 2.12942 A15 2.04754 0.00000 0.00000 -0.00001 -0.00001 2.04754 A16 2.10623 0.00000 0.00000 0.00000 0.00000 2.10623 A17 2.12942 0.00000 0.00000 0.00000 0.00000 2.12942 A18 2.04754 0.00000 0.00000 0.00000 0.00000 2.04754 A19 2.15867 0.00000 0.00000 -0.00001 -0.00001 2.15867 A20 2.15343 0.00000 0.00000 -0.00001 -0.00001 2.15342 A21 1.97109 0.00000 0.00000 0.00001 0.00001 1.97110 A22 2.15342 0.00000 0.00000 0.00000 0.00000 2.15342 A23 2.15868 0.00000 0.00000 -0.00001 -0.00001 2.15867 A24 1.97109 0.00000 0.00000 0.00001 0.00001 1.97110 D1 -0.00207 0.00000 0.00000 0.00168 0.00168 -0.00039 D2 3.13929 0.00000 0.00000 0.00187 0.00187 3.14116 D3 3.13971 0.00000 0.00000 0.00152 0.00152 3.14124 D4 -0.00212 0.00000 0.00000 0.00172 0.00172 -0.00040 D5 0.00016 0.00000 0.00000 -0.00013 -0.00013 0.00003 D6 -3.14141 0.00000 0.00000 -0.00015 -0.00015 -3.14156 D7 3.14155 0.00000 0.00000 0.00003 0.00003 3.14158 D8 -0.00002 0.00000 0.00000 0.00001 0.00001 0.00000 D9 0.00291 0.00000 0.00000 -0.00236 -0.00236 0.00055 D10 -3.13843 0.00000 0.00000 -0.00257 -0.00257 -3.14100 D11 -3.13844 0.00000 0.00000 -0.00255 -0.00255 -3.14100 D12 0.00341 0.00000 0.00000 -0.00276 -0.00276 0.00064 D13 0.00027 0.00000 0.00000 -0.00022 -0.00022 0.00005 D14 -3.14123 0.00000 0.00000 -0.00029 -0.00029 -3.14153 D15 -3.14158 0.00000 0.00000 -0.00001 -0.00001 -3.14159 D16 0.00011 0.00000 0.00000 -0.00009 -0.00009 0.00002 D17 -0.00205 0.00000 0.00000 0.00166 0.00166 -0.00039 D18 3.13972 0.00000 0.00000 0.00152 0.00152 3.14124 D19 3.13929 0.00000 0.00000 0.00186 0.00186 3.14116 D20 -0.00212 0.00000 0.00000 0.00172 0.00172 -0.00040 D21 0.00008 0.00000 0.00000 -0.00006 -0.00006 0.00002 D22 -3.14158 0.00000 0.00000 -0.00001 -0.00001 -3.14159 D23 -3.14124 0.00000 0.00000 -0.00028 -0.00028 -3.14153 D24 0.00028 0.00000 0.00000 -0.00023 -0.00023 0.00005 D25 0.00014 0.00000 0.00000 -0.00011 -0.00011 0.00003 D26 -3.14143 0.00000 0.00000 -0.00013 -0.00013 -3.14156 D27 3.14154 0.00000 0.00000 0.00004 0.00004 3.14158 D28 -0.00003 0.00000 0.00000 0.00002 0.00002 0.00000 D29 0.00088 0.00000 0.00000 -0.00071 -0.00071 0.00017 D30 -3.14074 0.00000 0.00000 -0.00069 -0.00069 -3.14143 D31 -3.14073 0.00000 0.00000 -0.00070 -0.00070 -3.14143 D32 0.00084 0.00000 0.00000 -0.00068 -0.00068 0.00016 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.005980 0.001800 NO RMS Displacement 0.001721 0.001200 NO Predicted change in Energy=-5.095392D-10 Optimization completed on the basis of negligible forces. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4734 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3468 -DE/DX = 0.0 ! ! R3 R(1,7) 1.09 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4875 -DE/DX = 0.0 ! ! R5 R(2,14) 1.3436 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4734 -DE/DX = 0.0 ! ! R7 R(3,11) 1.3436 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3468 -DE/DX = 0.0 ! ! R9 R(4,8) 1.09 -DE/DX = 0.0 ! ! R10 R(5,6) 1.4582 -DE/DX = 0.0 ! ! R11 R(5,9) 1.0887 -DE/DX = 0.0 ! ! R12 R(6,10) 1.0887 -DE/DX = 0.0 ! ! R13 R(11,12) 1.08 -DE/DX = 0.0 ! ! R14 R(11,13) 1.0795 -DE/DX = 0.0 ! ! R15 R(14,15) 1.0795 -DE/DX = 0.0 ! ! R16 R(14,16) 1.08 -DE/DX = 0.0 ! ! A1 A(2,1,6) 122.1657 -DE/DX = 0.0 ! ! A2 A(2,1,7) 116.3392 -DE/DX = 0.0 ! ! A3 A(6,1,7) 121.4952 -DE/DX = 0.0 ! ! A4 A(1,2,3) 117.1562 -DE/DX = 0.0 ! ! A5 A(1,2,14) 120.0985 -DE/DX = 0.0 ! ! A6 A(3,2,14) 122.7453 -DE/DX = 0.0 ! ! A7 A(2,3,4) 117.1562 -DE/DX = 0.0 ! ! A8 A(2,3,11) 122.7456 -DE/DX = 0.0 ! ! A9 A(4,3,11) 120.0981 -DE/DX = 0.0 ! ! A10 A(3,4,5) 122.1656 -DE/DX = 0.0 ! ! A11 A(3,4,8) 116.3391 -DE/DX = 0.0 ! ! A12 A(5,4,8) 121.4953 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.678 -DE/DX = 0.0 ! ! A14 A(4,5,9) 122.0065 -DE/DX = 0.0 ! ! A15 A(6,5,9) 117.3155 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.678 -DE/DX = 0.0 ! ! A17 A(1,6,10) 122.0067 -DE/DX = 0.0 ! ! A18 A(5,6,10) 117.3153 -DE/DX = 0.0 ! ! A19 A(3,11,12) 123.6828 -DE/DX = 0.0 ! ! A20 A(3,11,13) 123.3823 -DE/DX = 0.0 ! ! A21 A(12,11,13) 112.9349 -DE/DX = 0.0 ! ! A22 A(2,14,15) 123.3821 -DE/DX = 0.0 ! ! A23 A(2,14,16) 123.683 -DE/DX = 0.0 ! ! A24 A(15,14,16) 112.9349 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.1185 -DE/DX = 0.0 ! ! D2 D(6,1,2,14) 179.8679 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 179.8924 -DE/DX = 0.0 ! ! D4 D(7,1,2,14) -0.1212 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.009 -DE/DX = 0.0 ! ! D6 D(2,1,6,10) -179.9896 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) 179.9976 -DE/DX = 0.0 ! ! D8 D(7,1,6,10) -0.001 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.1666 -DE/DX = 0.0 ! ! D10 D(1,2,3,11) -179.8187 -DE/DX = 0.0 ! ! D11 D(14,2,3,4) -179.8194 -DE/DX = 0.0 ! ! D12 D(14,2,3,11) 0.1953 -DE/DX = 0.0 ! ! D13 D(1,2,14,15) 0.0153 -DE/DX = 0.0 ! ! D14 D(1,2,14,16) -179.9794 -DE/DX = 0.0 ! ! D15 D(3,2,14,15) -179.9991 -DE/DX = 0.0 ! ! D16 D(3,2,14,16) 0.0062 -DE/DX = 0.0 ! ! D17 D(2,3,4,5) -0.1174 -DE/DX = 0.0 ! ! D18 D(2,3,4,8) 179.8927 -DE/DX = 0.0 ! ! D19 D(11,3,4,5) 179.8683 -DE/DX = 0.0 ! ! D20 D(11,3,4,8) -0.1216 -DE/DX = 0.0 ! ! D21 D(2,3,11,12) 0.0048 -DE/DX = 0.0 ! ! D22 D(2,3,11,13) -179.9992 -DE/DX = 0.0 ! ! D23 D(4,3,11,12) -179.9801 -DE/DX = 0.0 ! ! D24 D(4,3,11,13) 0.016 -DE/DX = 0.0 ! ! D25 D(3,4,5,6) 0.0079 -DE/DX = 0.0 ! ! D26 D(3,4,5,9) -179.9909 -DE/DX = 0.0 ! ! D27 D(8,4,5,6) 179.9972 -DE/DX = 0.0 ! ! D28 D(8,4,5,9) -0.0016 -DE/DX = 0.0 ! ! D29 D(4,5,6,1) 0.0503 -DE/DX = 0.0 ! ! D30 D(4,5,6,10) -179.951 -DE/DX = 0.0 ! ! D31 D(9,5,6,1) -179.9508 -DE/DX = 0.0 ! ! 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WASH YOUR SPIRIT CLEAN... -- JOHN MUIR Job cpu time: 0 days 0 hours 0 minutes 4.0 seconds. File lengths (MBytes): RWF= 13 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Mar 09 17:09:46 2018.