Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4776. 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 19-Dec-2017 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\ksg115\Desktop\Y3 Comp Lab\further work\oct-li tstate pm6 opt.chk Default route: MaxDisk=10GB -------------------------------------------------------- # opt freq pm6 geom=connectivity integral=grid=ultrafine -------------------------------------------------------- 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=1,25=1,41=3900000,71=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=2,8=2,9=2,10=2,28=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=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.00059 -1.22185 -0.44057 C 0.01732 -1.15829 0.58686 C -0.10229 1.16013 0.59328 C 1.47039 -1.11343 0.20799 C 1.27383 1.31528 -0.00138 C 1.76723 0.06243 -0.72122 H -1.3714 -2.18675 -0.75927 H 2.10195 -1.05001 1.11465 H 1.99669 1.59603 0.78868 H -0.11063 -1.86542 1.41832 H -0.1492 1.65606 1.57344 H 1.74321 -2.06503 -0.29359 H 1.24022 2.16805 -0.71196 H 2.83801 0.13228 -0.96877 H 1.21936 -0.06591 -1.67601 C -1.54039 -0.04953 -0.92438 H -2.25481 -0.03638 -1.73838 C -1.28203 1.12777 -0.1748 H -1.99482 1.93493 -0.15439 Li -1.78756 -0.24083 1.69739 Add virtual bond connecting atoms Li20 and C2 Dist= 4.36D+00. Add virtual bond connecting atoms Li20 and C3 Dist= 4.64D+00. Add virtual bond connecting atoms Li20 and H10 Dist= 4.44D+00. Add virtual bond connecting atoms Li20 and C18 Dist= 4.49D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4477 estimate D2E/DX2 ! ! R2 R(1,7) 1.0817 estimate D2E/DX2 ! ! R3 R(1,16) 1.3783 estimate D2E/DX2 ! ! R4 R(2,4) 1.5023 estimate D2E/DX2 ! ! R5 R(2,10) 1.099 estimate D2E/DX2 ! ! R6 R(2,20) 2.3092 estimate D2E/DX2 ! ! R7 R(3,5) 1.5071 estimate D2E/DX2 ! ! R8 R(3,11) 1.0995 estimate D2E/DX2 ! ! R9 R(3,18) 1.4081 estimate D2E/DX2 ! ! R10 R(3,20) 2.454 estimate D2E/DX2 ! ! R11 R(4,6) 1.5278 estimate D2E/DX2 ! ! R12 R(4,8) 1.1068 estimate D2E/DX2 ! ! R13 R(4,12) 1.1098 estimate D2E/DX2 ! ! R14 R(5,6) 1.5268 estimate D2E/DX2 ! ! R15 R(5,9) 1.107 estimate D2E/DX2 ! ! R16 R(5,13) 1.1105 estimate D2E/DX2 ! ! R17 R(6,14) 1.1012 estimate D2E/DX2 ! ! R18 R(6,15) 1.1083 estimate D2E/DX2 ! ! R19 R(10,20) 2.3514 estimate D2E/DX2 ! ! R20 R(16,17) 1.0831 estimate D2E/DX2 ! ! R21 R(16,18) 1.4194 estimate D2E/DX2 ! ! R22 R(18,19) 1.077 estimate D2E/DX2 ! ! R23 R(18,20) 2.3735 estimate D2E/DX2 ! ! A1 A(2,1,7) 119.2946 estimate D2E/DX2 ! ! A2 A(2,1,16) 119.1527 estimate D2E/DX2 ! ! A3 A(7,1,16) 121.4004 estimate D2E/DX2 ! ! A4 A(1,2,4) 120.1594 estimate D2E/DX2 ! ! A5 A(1,2,10) 115.2668 estimate D2E/DX2 ! ! A6 A(1,2,20) 78.9998 estimate D2E/DX2 ! ! A7 A(4,2,10) 108.8217 estimate D2E/DX2 ! ! A8 A(4,2,20) 149.9268 estimate D2E/DX2 ! ! A9 A(5,3,11) 110.1377 estimate D2E/DX2 ! ! A10 A(5,3,18) 123.5133 estimate D2E/DX2 ! ! A11 A(5,3,20) 149.6965 estimate D2E/DX2 ! ! A12 A(11,3,18) 117.4447 estimate D2E/DX2 ! ! A13 A(11,3,20) 80.0438 estimate D2E/DX2 ! ! A14 A(2,4,6) 111.3636 estimate D2E/DX2 ! ! A15 A(2,4,8) 110.3069 estimate D2E/DX2 ! ! A16 A(2,4,12) 109.036 estimate D2E/DX2 ! ! A17 A(6,4,8) 110.0755 estimate D2E/DX2 ! ! A18 A(6,4,12) 109.7123 estimate D2E/DX2 ! ! A19 A(8,4,12) 106.2073 estimate D2E/DX2 ! ! A20 A(3,5,6) 113.3668 estimate D2E/DX2 ! ! A21 A(3,5,9) 109.9204 estimate D2E/DX2 ! ! A22 A(3,5,13) 107.6908 estimate D2E/DX2 ! ! A23 A(6,5,9) 109.4846 estimate D2E/DX2 ! ! A24 A(6,5,13) 109.7683 estimate D2E/DX2 ! ! A25 A(9,5,13) 106.3602 estimate D2E/DX2 ! ! A26 A(4,6,5) 106.3797 estimate D2E/DX2 ! ! A27 A(4,6,14) 111.9905 estimate D2E/DX2 ! ! A28 A(4,6,15) 109.8035 estimate D2E/DX2 ! ! A29 A(5,6,14) 111.6013 estimate D2E/DX2 ! ! A30 A(5,6,15) 109.9645 estimate D2E/DX2 ! ! A31 A(14,6,15) 107.1195 estimate D2E/DX2 ! ! A32 A(1,16,17) 122.1703 estimate D2E/DX2 ! ! A33 A(1,16,18) 116.6678 estimate D2E/DX2 ! ! A34 A(17,16,18) 120.4559 estimate D2E/DX2 ! ! A35 A(3,18,16) 117.3635 estimate D2E/DX2 ! ! A36 A(3,18,19) 121.7968 estimate D2E/DX2 ! ! A37 A(16,18,19) 120.7408 estimate D2E/DX2 ! ! A38 A(16,18,20) 84.2333 estimate D2E/DX2 ! ! A39 A(19,18,20) 106.0349 estimate D2E/DX2 ! ! A40 A(2,20,3) 58.2429 estimate D2E/DX2 ! ! A41 A(2,20,18) 71.5358 estimate D2E/DX2 ! ! A42 A(3,20,10) 81.4467 estimate D2E/DX2 ! ! A43 A(10,20,18) 98.7931 estimate D2E/DX2 ! ! D1 D(7,1,2,4) 92.8938 estimate D2E/DX2 ! ! D2 D(7,1,2,10) -40.4888 estimate D2E/DX2 ! ! D3 D(7,1,2,20) -112.0587 estimate D2E/DX2 ! ! D4 D(16,1,2,4) -91.5284 estimate D2E/DX2 ! ! D5 D(16,1,2,10) 135.089 estimate D2E/DX2 ! ! D6 D(16,1,2,20) 63.519 estimate D2E/DX2 ! ! D7 D(2,1,16,17) 175.7773 estimate D2E/DX2 ! ! D8 D(2,1,16,18) -13.8177 estimate D2E/DX2 ! ! D9 D(7,1,16,17) -8.7413 estimate D2E/DX2 ! ! D10 D(7,1,16,18) 161.6637 estimate D2E/DX2 ! ! D11 D(1,2,4,6) 56.515 estimate D2E/DX2 ! ! D12 D(1,2,4,8) 179.0463 estimate D2E/DX2 ! ! D13 D(1,2,4,12) -64.6899 estimate D2E/DX2 ! ! D14 D(10,2,4,6) -167.463 estimate D2E/DX2 ! ! D15 D(10,2,4,8) -44.9317 estimate D2E/DX2 ! ! D16 D(10,2,4,12) 71.3321 estimate D2E/DX2 ! ! D17 D(20,2,4,6) -67.7537 estimate D2E/DX2 ! ! D18 D(20,2,4,8) 54.7776 estimate D2E/DX2 ! ! D19 D(20,2,4,12) 171.0414 estimate D2E/DX2 ! ! D20 D(1,2,20,3) -96.0658 estimate D2E/DX2 ! ! D21 D(1,2,20,18) -61.4386 estimate D2E/DX2 ! ! D22 D(4,2,20,3) 37.2227 estimate D2E/DX2 ! ! D23 D(4,2,20,18) 71.8499 estimate D2E/DX2 ! ! D24 D(11,3,5,6) 140.7737 estimate D2E/DX2 ! ! D25 D(11,3,5,9) 17.882 estimate D2E/DX2 ! ! D26 D(11,3,5,13) -97.5896 estimate D2E/DX2 ! ! D27 D(18,3,5,6) -72.9612 estimate D2E/DX2 ! ! D28 D(18,3,5,9) 164.1471 estimate D2E/DX2 ! ! D29 D(18,3,5,13) 48.6755 estimate D2E/DX2 ! ! D30 D(20,3,5,6) 35.5569 estimate D2E/DX2 ! ! D31 D(20,3,5,9) -87.3348 estimate D2E/DX2 ! ! D32 D(20,3,5,13) 157.1936 estimate D2E/DX2 ! ! D33 D(5,3,18,16) 73.4793 estimate D2E/DX2 ! ! D34 D(5,3,18,19) -110.114 estimate D2E/DX2 ! ! D35 D(11,3,18,16) -142.5022 estimate D2E/DX2 ! ! D36 D(11,3,18,19) 33.9045 estimate D2E/DX2 ! ! D37 D(5,3,20,2) -17.9729 estimate D2E/DX2 ! ! D38 D(5,3,20,10) -2.5822 estimate D2E/DX2 ! ! D39 D(11,3,20,2) -131.0757 estimate D2E/DX2 ! ! D40 D(11,3,20,10) -115.6849 estimate D2E/DX2 ! ! D41 D(2,4,6,5) 55.219 estimate D2E/DX2 ! ! D42 D(2,4,6,14) 177.3952 estimate D2E/DX2 ! ! D43 D(2,4,6,15) -63.7341 estimate D2E/DX2 ! ! D44 D(8,4,6,5) -67.4455 estimate D2E/DX2 ! ! D45 D(8,4,6,14) 54.7308 estimate D2E/DX2 ! ! D46 D(8,4,6,15) 173.6015 estimate D2E/DX2 ! ! D47 D(12,4,6,5) 176.0281 estimate D2E/DX2 ! ! D48 D(12,4,6,14) -61.7956 estimate D2E/DX2 ! ! D49 D(12,4,6,15) 57.075 estimate D2E/DX2 ! ! D50 D(3,5,6,4) -46.3017 estimate D2E/DX2 ! ! D51 D(3,5,6,14) -168.7242 estimate D2E/DX2 ! ! D52 D(3,5,6,15) 72.5459 estimate D2E/DX2 ! ! D53 D(9,5,6,4) 76.8302 estimate D2E/DX2 ! ! D54 D(9,5,6,14) -45.5923 estimate D2E/DX2 ! ! D55 D(9,5,6,15) -164.3222 estimate D2E/DX2 ! ! D56 D(13,5,6,4) -166.7684 estimate D2E/DX2 ! ! D57 D(13,5,6,14) 70.8091 estimate D2E/DX2 ! ! D58 D(13,5,6,15) -47.9208 estimate D2E/DX2 ! ! D59 D(1,16,18,3) 27.1285 estimate D2E/DX2 ! ! D60 D(1,16,18,19) -149.3182 estimate D2E/DX2 ! ! D61 D(1,16,18,20) -44.0728 estimate D2E/DX2 ! ! D62 D(17,16,18,3) -162.2919 estimate D2E/DX2 ! ! D63 D(17,16,18,19) 21.2614 estimate D2E/DX2 ! ! D64 D(17,16,18,20) 126.5068 estimate D2E/DX2 ! ! D65 D(16,18,20,2) 59.9163 estimate D2E/DX2 ! ! D66 D(16,18,20,10) 60.0716 estimate D2E/DX2 ! ! D67 D(19,18,20,2) -179.7174 estimate D2E/DX2 ! ! D68 D(19,18,20,10) -179.562 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 120 maximum allowed number of steps= 120. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.000586 -1.221851 -0.440569 2 6 0 0.017323 -1.158286 0.586861 3 6 0 -0.102287 1.160132 0.593283 4 6 0 1.470387 -1.113433 0.207991 5 6 0 1.273833 1.315279 -0.001384 6 6 0 1.767232 0.062428 -0.721222 7 1 0 -1.371402 -2.186747 -0.759268 8 1 0 2.101952 -1.050007 1.114652 9 1 0 1.996686 1.596025 0.788682 10 1 0 -0.110627 -1.865418 1.418322 11 1 0 -0.149201 1.656062 1.573443 12 1 0 1.743206 -2.065029 -0.293589 13 1 0 1.240217 2.168052 -0.711963 14 1 0 2.838008 0.132276 -0.968768 15 1 0 1.219357 -0.065913 -1.676009 16 6 0 -1.540390 -0.049529 -0.924376 17 1 0 -2.254810 -0.036379 -1.738384 18 6 0 -1.282025 1.127765 -0.174803 19 1 0 -1.994816 1.934933 -0.154392 20 3 0 -1.787557 -0.240830 1.697390 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.447685 0.000000 3 C 2.747660 2.321510 0.000000 4 C 2.556969 1.502315 2.791210 0.000000 5 C 3.435534 2.836084 1.507118 2.445631 0.000000 6 C 3.064140 2.502680 2.535346 1.527810 1.526841 7 H 1.081711 2.190514 3.826440 3.188002 4.453745 8 H 3.474764 2.153129 3.164682 1.106766 2.743337 9 H 4.293614 3.397770 2.152643 2.820524 1.107041 10 H 2.159093 1.098970 3.136034 2.128377 3.748217 11 H 3.614344 2.986910 1.099482 3.486779 2.149707 12 H 2.874186 2.139170 3.820216 1.109751 3.425227 13 H 4.072628 3.774512 2.126473 3.415763 1.110529 14 H 4.104566 3.470129 3.484512 2.192473 2.186772 15 H 2.791174 2.785452 2.898209 2.170201 2.171411 16 C 1.378331 2.437140 2.415514 3.388056 3.261053 17 H 2.159339 3.439190 3.391410 4.338838 4.158782 18 C 2.381288 2.737602 1.408114 3.570052 2.568588 19 H 3.321999 3.763796 2.177384 4.629416 3.330383 20 Li 2.480442 2.309241 2.453952 3.686997 3.831373 6 7 8 9 10 6 C 0.000000 7 H 3.861510 0.000000 8 H 2.172552 4.107060 0.000000 9 H 2.164343 5.296181 2.668112 0.000000 10 H 3.438109 2.536672 2.377523 4.101073 0.000000 11 H 3.387901 4.658594 3.549787 2.285670 3.525106 12 H 2.170143 3.151580 1.772600 3.826079 2.531241 13 H 2.170595 5.078097 3.799344 1.775217 4.757286 14 H 1.101235 4.810498 2.506035 2.437009 4.287590 15 H 1.108267 3.471366 3.087913 3.072618 3.818633 16 C 3.315746 2.150237 4.292464 4.260672 3.290883 17 H 4.149844 2.522531 5.305528 5.208265 4.231749 18 C 3.275895 3.366835 4.225717 3.449278 3.587390 19 H 4.240351 4.212216 5.225308 4.115378 4.523966 20 Li 4.310241 3.161479 4.015300 4.303520 2.351438 11 12 13 14 15 11 H 0.000000 12 H 4.573131 0.000000 13 H 2.723178 4.283341 0.000000 14 H 4.208109 2.546096 2.600629 0.000000 15 H 3.923912 2.486356 2.433191 1.777498 0.000000 16 C 3.329196 3.904118 3.562943 4.382396 2.860319 17 H 4.273891 4.710306 4.257731 5.153402 3.474852 18 C 2.149128 4.400008 2.780727 4.312314 3.152047 19 H 2.543517 5.476484 3.290998 5.221970 4.080393 20 Li 2.509536 4.444996 4.557972 5.351958 4.522383 16 17 18 19 20 16 C 0.000000 17 H 1.083133 0.000000 18 C 1.419378 2.178607 0.000000 19 H 2.176572 2.542184 1.077037 0.000000 20 Li 2.640330 3.473423 2.373546 2.864611 0.000000 Stoichiometry C8H11Li Framework group C1[X(C8H11Li)] Deg. of freedom 54 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 -1.057309 -1.225567 -0.415401 2 6 0 -0.039400 -1.162002 0.612029 3 6 0 -0.159010 1.156416 0.618451 4 6 0 1.413664 -1.117150 0.233159 5 6 0 1.217111 1.311563 0.023784 6 6 0 1.710509 0.058711 -0.696054 7 1 0 -1.428126 -2.190463 -0.734100 8 1 0 2.045229 -1.053724 1.139820 9 1 0 1.939964 1.592308 0.813850 10 1 0 -0.167351 -1.869134 1.443490 11 1 0 -0.205923 1.652346 1.598611 12 1 0 1.686482 -2.068746 -0.268421 13 1 0 1.183495 2.164336 -0.686795 14 1 0 2.781285 0.128559 -0.943600 15 1 0 1.162634 -0.069629 -1.650841 16 6 0 -1.597113 -0.053244 -0.899208 17 1 0 -2.311533 -0.040094 -1.713216 18 6 0 -1.338748 1.124049 -0.149635 19 1 0 -2.051538 1.931218 -0.129224 20 3 0 -1.844280 -0.244545 1.722558 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6377752 1.9280090 1.5369237 Standard basis: VSTO-6G (5D, 7F) There are 47 symmetry adapted cartesian basis functions of A symmetry. There are 47 symmetry adapted basis functions of A symmetry. 47 basis functions, 282 primitive gaussians, 47 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 221.2830978409 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= 47 RedAO= F EigKep= 0.00D+00 NBF= 47 NBsUse= 47 1.00D-04 EigRej= 0.00D+00 NBFU= 47 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=903873. 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) = 0.108618811917 A.U. after 18 cycles NFock= 17 Conv=0.41D-08 -V/T= 1.0039 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.04268 -0.96298 -0.91549 -0.82490 -0.80245 Alpha occ. eigenvalues -- -0.69547 -0.66417 -0.59608 -0.56912 -0.54524 Alpha occ. eigenvalues -- -0.51587 -0.50283 -0.46420 -0.43503 -0.42304 Alpha occ. eigenvalues -- -0.41253 -0.40736 -0.39431 -0.37647 -0.35157 Alpha occ. eigenvalues -- -0.26210 -0.24413 Alpha virt. eigenvalues -- 0.05176 0.08949 0.09634 0.18042 0.18196 Alpha virt. eigenvalues -- 0.18779 0.19073 0.19848 0.21428 0.21861 Alpha virt. eigenvalues -- 0.22572 0.23564 0.24135 0.24199 0.25165 Alpha virt. eigenvalues -- 0.25711 0.26201 0.26417 0.26527 0.27095 Alpha virt. eigenvalues -- 0.27604 0.27861 0.27970 0.28374 0.28487 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.329328 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.423401 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.010107 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.180772 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.261060 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.241481 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 Li 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 0.878333 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.900719 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.887453 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.925410 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.941709 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.892955 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 Li 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.866651 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.894178 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.856482 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.077536 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.891248 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.561353 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 Li 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 1 C 0.000000 0.000000 2 C 0.000000 0.000000 3 C 0.000000 0.000000 4 C 0.000000 0.000000 5 C 0.000000 0.000000 6 C 0.000000 0.000000 7 H 0.000000 0.000000 8 H 0.000000 0.000000 9 H 0.000000 0.000000 10 H 0.000000 0.000000 11 H 0.000000 0.000000 12 H 0.000000 0.000000 13 H 0.000000 0.000000 14 H 0.000000 0.000000 15 H 0.000000 0.000000 16 C 0.000000 0.000000 17 H 0.000000 0.000000 18 C 0.000000 0.000000 19 H 0.856527 0.000000 20 Li 0.000000 0.123296 Mulliken charges: 1 1 C -0.329328 2 C -0.423401 3 C -0.010107 4 C -0.180772 5 C -0.261060 6 C -0.241481 7 H 0.121667 8 H 0.099281 9 H 0.112547 10 H 0.074590 11 H 0.058291 12 H 0.107045 13 H 0.133349 14 H 0.105822 15 H 0.143518 16 C -0.077536 17 H 0.108752 18 C -0.561353 19 H 0.143473 20 Li 0.876704 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.207661 2 C -0.348811 3 C 0.048184 4 C 0.025553 5 C -0.015164 6 C 0.007859 16 C 0.031216 18 C -0.417880 20 Li 0.876704 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.9579 Y= -0.2759 Z= 5.9215 Tot= 7.1278 N-N= 2.212830978409D+02 E-N=-3.899682899901D+02 KE=-2.756461372497D+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 0.000002174 -0.000025795 -0.000033020 2 6 0.000035721 -0.000016210 0.000010901 3 6 0.000038411 0.000030637 0.000030132 4 6 0.000005816 -0.000008424 0.000014040 5 6 0.000005474 -0.000006411 -0.000004049 6 6 0.000001568 0.000009966 -0.000014931 7 1 -0.000006483 -0.000009240 0.000007162 8 1 -0.000000502 0.000002305 0.000001147 9 1 -0.000001418 -0.000008501 0.000003634 10 1 -0.000006450 -0.000008637 0.000004142 11 1 0.000005666 0.000015118 -0.000009518 12 1 -0.000001593 -0.000000453 -0.000002041 13 1 0.000003439 0.000003625 0.000004159 14 1 -0.000000782 0.000003771 -0.000000471 15 1 0.000000448 -0.000002376 -0.000002028 16 6 -0.000048027 0.000018098 -0.000008719 17 1 0.000019551 0.000008194 -0.000013251 18 6 -0.000011414 -0.000002141 -0.000018266 19 1 -0.000022491 -0.000013483 0.000008912 20 3 -0.000019106 0.000009955 0.000022065 ------------------------------------------------------------------- Cartesian Forces: Max 0.000048027 RMS 0.000015170 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000044227 RMS 0.000008122 Search for a local minimum. Step number 1 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00674 0.00818 0.01401 0.01717 0.01816 Eigenvalues --- 0.02027 0.02094 0.02341 0.02473 0.03033 Eigenvalues --- 0.03819 0.04132 0.04230 0.04425 0.04941 Eigenvalues --- 0.04997 0.05352 0.05747 0.06304 0.06626 Eigenvalues --- 0.07087 0.07365 0.08249 0.08547 0.09285 Eigenvalues --- 0.09785 0.10227 0.10723 0.11873 0.13930 Eigenvalues --- 0.15570 0.15899 0.15957 0.19006 0.20621 Eigenvalues --- 0.27375 0.28467 0.29470 0.31442 0.31859 Eigenvalues --- 0.32544 0.32626 0.32784 0.32915 0.32945 Eigenvalues --- 0.33546 0.33739 0.33831 0.35618 0.35788 Eigenvalues --- 0.36355 0.38379 0.39861 0.45324 RFO step: Lambda=-9.18250985D-08 EMin= 6.74114566D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00013462 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.73573 0.00004 0.00000 0.00009 0.00009 2.73582 R2 2.04414 0.00001 0.00000 0.00002 0.00002 2.04416 R3 2.60467 0.00003 0.00000 0.00007 0.00007 2.60474 R4 2.83896 0.00001 0.00000 0.00001 0.00001 2.83897 R5 2.07675 0.00001 0.00000 0.00002 0.00002 2.07678 R6 4.36383 0.00002 0.00000 0.00038 0.00038 4.36421 R7 2.84804 0.00000 0.00000 0.00002 0.00002 2.84806 R8 2.07772 0.00000 0.00000 -0.00001 -0.00001 2.07771 R9 2.66095 0.00004 0.00000 0.00013 0.00013 2.66108 R10 4.63730 0.00002 0.00000 0.00031 0.00031 4.63760 R11 2.88714 0.00002 0.00000 0.00007 0.00007 2.88722 R12 2.09148 0.00000 0.00000 0.00000 0.00000 2.09149 R13 2.09713 0.00000 0.00000 0.00000 0.00000 2.09713 R14 2.88531 0.00000 0.00000 0.00002 0.00002 2.88533 R15 2.09200 0.00000 0.00000 0.00000 0.00000 2.09200 R16 2.09860 0.00000 0.00000 0.00000 0.00000 2.09860 R17 2.08103 0.00000 0.00000 0.00000 0.00000 2.08103 R18 2.09432 0.00000 0.00000 0.00001 0.00001 2.09433 R19 4.44357 0.00001 0.00000 0.00026 0.00026 4.44383 R20 2.04683 0.00000 0.00000 -0.00001 -0.00001 2.04682 R21 2.68224 0.00001 0.00000 0.00004 0.00004 2.68227 R22 2.03530 0.00000 0.00000 0.00001 0.00001 2.03532 R23 4.48535 0.00001 0.00000 0.00001 0.00001 4.48536 A1 2.08208 0.00000 0.00000 -0.00002 -0.00002 2.08206 A2 2.07961 0.00000 0.00000 -0.00002 -0.00002 2.07959 A3 2.11884 0.00001 0.00000 0.00003 0.00003 2.11887 A4 2.09718 0.00000 0.00000 -0.00004 -0.00004 2.09714 A5 2.01179 -0.00001 0.00000 -0.00002 -0.00002 2.01177 A6 1.37881 0.00000 0.00000 0.00006 0.00006 1.37887 A7 1.89930 0.00001 0.00000 0.00011 0.00011 1.89940 A8 2.61672 -0.00001 0.00000 -0.00009 -0.00009 2.61663 A9 1.92227 0.00000 0.00000 0.00000 0.00000 1.92226 A10 2.15571 0.00000 0.00000 0.00007 0.00007 2.15578 A11 2.61270 0.00000 0.00000 -0.00011 -0.00011 2.61259 A12 2.04980 0.00000 0.00000 -0.00003 -0.00003 2.04977 A13 1.39703 0.00001 0.00000 0.00014 0.00014 1.39717 A14 1.94366 0.00000 0.00000 -0.00003 -0.00003 1.94363 A15 1.92522 0.00000 0.00000 0.00001 0.00001 1.92523 A16 1.90304 0.00000 0.00000 -0.00001 -0.00001 1.90302 A17 1.92118 0.00000 0.00000 0.00001 0.00001 1.92119 A18 1.91484 0.00000 0.00000 0.00000 0.00000 1.91484 A19 1.85367 0.00000 0.00000 0.00003 0.00003 1.85370 A20 1.97862 0.00000 0.00000 0.00004 0.00004 1.97866 A21 1.91847 0.00000 0.00000 -0.00006 -0.00006 1.91841 A22 1.87956 0.00000 0.00000 0.00004 0.00004 1.87959 A23 1.91087 0.00000 0.00000 -0.00006 -0.00006 1.91081 A24 1.91582 0.00000 0.00000 0.00004 0.00004 1.91586 A25 1.85634 0.00000 0.00000 0.00001 0.00001 1.85634 A26 1.85668 0.00000 0.00000 0.00000 0.00000 1.85668 A27 1.95460 0.00000 0.00000 0.00000 0.00000 1.95460 A28 1.91643 0.00000 0.00000 0.00001 0.00001 1.91645 A29 1.94781 0.00000 0.00000 -0.00005 -0.00005 1.94776 A30 1.91924 0.00000 0.00000 0.00004 0.00004 1.91928 A31 1.86959 0.00000 0.00000 -0.00001 -0.00001 1.86958 A32 2.13227 0.00001 0.00000 0.00003 0.00003 2.13231 A33 2.03624 -0.00001 0.00000 0.00004 0.00004 2.03628 A34 2.10235 0.00000 0.00000 -0.00002 -0.00002 2.10233 A35 2.04838 0.00001 0.00000 0.00009 0.00009 2.04847 A36 2.12575 0.00000 0.00000 0.00005 0.00005 2.12581 A37 2.10732 -0.00001 0.00000 -0.00014 -0.00014 2.10719 A38 1.47015 0.00001 0.00000 0.00009 0.00009 1.47024 A39 1.85066 -0.00001 0.00000 -0.00014 -0.00014 1.85052 A40 1.01653 0.00000 0.00000 0.00005 0.00005 1.01658 A41 1.24854 0.00001 0.00000 -0.00001 -0.00001 1.24852 A42 1.42151 0.00000 0.00000 0.00003 0.00003 1.42154 A43 1.72427 0.00001 0.00000 -0.00004 -0.00004 1.72422 D1 1.62130 0.00001 0.00000 0.00012 0.00012 1.62142 D2 -0.70666 0.00000 0.00000 0.00002 0.00002 -0.70665 D3 -1.95579 0.00000 0.00000 0.00003 0.00003 -1.95577 D4 -1.59747 0.00000 0.00000 -0.00003 -0.00003 -1.59750 D5 2.35775 -0.00001 0.00000 -0.00013 -0.00013 2.35762 D6 1.10862 -0.00001 0.00000 -0.00012 -0.00012 1.10849 D7 3.06789 0.00000 0.00000 -0.00033 -0.00033 3.06756 D8 -0.24117 0.00000 0.00000 0.00005 0.00005 -0.24112 D9 -0.15256 -0.00001 0.00000 -0.00049 -0.00049 -0.15305 D10 2.82156 0.00000 0.00000 -0.00011 -0.00011 2.82145 D11 0.98637 0.00000 0.00000 -0.00009 -0.00009 0.98629 D12 3.12495 0.00000 0.00000 -0.00009 -0.00009 3.12486 D13 -1.12905 0.00000 0.00000 -0.00005 -0.00005 -1.12910 D14 -2.92278 0.00000 0.00000 -0.00004 -0.00004 -2.92282 D15 -0.78421 0.00000 0.00000 -0.00004 -0.00004 -0.78424 D16 1.24498 0.00000 0.00000 0.00000 0.00000 1.24498 D17 -1.18253 0.00000 0.00000 0.00000 0.00000 -1.18252 D18 0.95605 0.00000 0.00000 0.00000 0.00000 0.95605 D19 2.98524 0.00000 0.00000 0.00004 0.00004 2.98528 D20 -1.67667 -0.00001 0.00000 0.00002 0.00002 -1.67664 D21 -1.07231 0.00000 0.00000 0.00005 0.00005 -1.07225 D22 0.64966 0.00000 0.00000 -0.00005 -0.00005 0.64961 D23 1.25402 0.00001 0.00000 -0.00003 -0.00003 1.25399 D24 2.45697 0.00000 0.00000 0.00028 0.00028 2.45725 D25 0.31210 0.00000 0.00000 0.00038 0.00038 0.31248 D26 -1.70326 0.00000 0.00000 0.00039 0.00039 -1.70287 D27 -1.27341 0.00001 0.00000 0.00032 0.00032 -1.27309 D28 2.86491 0.00001 0.00000 0.00042 0.00042 2.86533 D29 0.84955 0.00001 0.00000 0.00042 0.00042 0.84997 D30 0.62059 0.00000 0.00000 0.00007 0.00007 0.62066 D31 -1.52428 0.00000 0.00000 0.00017 0.00017 -1.52411 D32 2.74355 0.00000 0.00000 0.00018 0.00018 2.74372 D33 1.28246 -0.00001 0.00000 -0.00032 -0.00032 1.28214 D34 -1.92185 -0.00001 0.00000 -0.00030 -0.00030 -1.92215 D35 -2.48713 -0.00001 0.00000 -0.00026 -0.00026 -2.48740 D36 0.59174 -0.00001 0.00000 -0.00024 -0.00024 0.59150 D37 -0.31369 0.00000 0.00000 0.00001 0.00001 -0.31368 D38 -0.04507 0.00000 0.00000 -0.00003 -0.00003 -0.04510 D39 -2.28770 0.00000 0.00000 -0.00018 -0.00018 -2.28788 D40 -2.01908 0.00000 0.00000 -0.00022 -0.00022 -2.01930 D41 0.96375 0.00000 0.00000 0.00016 0.00016 0.96391 D42 3.09613 0.00000 0.00000 0.00010 0.00010 3.09623 D43 -1.11237 0.00000 0.00000 0.00010 0.00010 -1.11227 D44 -1.17715 0.00000 0.00000 0.00016 0.00016 -1.17699 D45 0.95523 0.00000 0.00000 0.00010 0.00010 0.95533 D46 3.02992 0.00000 0.00000 0.00010 0.00010 3.03002 D47 3.07227 0.00000 0.00000 0.00012 0.00012 3.07239 D48 -1.07854 0.00000 0.00000 0.00006 0.00006 -1.07848 D49 0.99615 0.00000 0.00000 0.00006 0.00006 0.99621 D50 -0.80812 0.00000 0.00000 -0.00018 -0.00018 -0.80829 D51 -2.94479 0.00000 0.00000 -0.00015 -0.00015 -2.94494 D52 1.26616 0.00000 0.00000 -0.00014 -0.00014 1.26603 D53 1.34094 0.00000 0.00000 -0.00028 -0.00028 1.34066 D54 -0.79574 0.00000 0.00000 -0.00025 -0.00025 -0.79598 D55 -2.86796 0.00000 0.00000 -0.00023 -0.00023 -2.86820 D56 -2.91066 0.00000 0.00000 -0.00028 -0.00028 -2.91093 D57 1.23585 0.00000 0.00000 -0.00025 -0.00025 1.23560 D58 -0.83638 0.00000 0.00000 -0.00023 -0.00023 -0.83661 D59 0.47348 0.00000 0.00000 0.00011 0.00011 0.47359 D60 -2.60609 0.00000 0.00000 0.00008 0.00008 -2.60602 D61 -0.76922 0.00000 0.00000 -0.00004 -0.00004 -0.76926 D62 -2.83253 0.00001 0.00000 0.00048 0.00048 -2.83205 D63 0.37108 0.00001 0.00000 0.00045 0.00045 0.37153 D64 2.20796 0.00001 0.00000 0.00034 0.00034 2.20830 D65 1.04574 0.00000 0.00000 -0.00007 -0.00007 1.04566 D66 1.04845 0.00000 0.00000 -0.00011 -0.00011 1.04834 D67 -3.13666 -0.00001 0.00000 -0.00020 -0.00020 -3.13686 D68 -3.13395 -0.00001 0.00000 -0.00024 -0.00024 -3.13418 Item Value Threshold Converged? Maximum Force 0.000044 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.000732 0.001800 YES RMS Displacement 0.000135 0.001200 YES Predicted change in Energy=-4.591289D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4477 -DE/DX = 0.0 ! ! R2 R(1,7) 1.0817 -DE/DX = 0.0 ! ! R3 R(1,16) 1.3783 -DE/DX = 0.0 ! ! R4 R(2,4) 1.5023 -DE/DX = 0.0 ! ! R5 R(2,10) 1.099 -DE/DX = 0.0 ! ! R6 R(2,20) 2.3092 -DE/DX = 0.0 ! ! R7 R(3,5) 1.5071 -DE/DX = 0.0 ! ! R8 R(3,11) 1.0995 -DE/DX = 0.0 ! ! R9 R(3,18) 1.4081 -DE/DX = 0.0 ! ! R10 R(3,20) 2.454 -DE/DX = 0.0 ! ! R11 R(4,6) 1.5278 -DE/DX = 0.0 ! ! R12 R(4,8) 1.1068 -DE/DX = 0.0 ! ! R13 R(4,12) 1.1098 -DE/DX = 0.0 ! ! R14 R(5,6) 1.5268 -DE/DX = 0.0 ! ! R15 R(5,9) 1.107 -DE/DX = 0.0 ! ! R16 R(5,13) 1.1105 -DE/DX = 0.0 ! ! R17 R(6,14) 1.1012 -DE/DX = 0.0 ! ! R18 R(6,15) 1.1083 -DE/DX = 0.0 ! ! R19 R(10,20) 2.3514 -DE/DX = 0.0 ! ! R20 R(16,17) 1.0831 -DE/DX = 0.0 ! ! R21 R(16,18) 1.4194 -DE/DX = 0.0 ! ! R22 R(18,19) 1.077 -DE/DX = 0.0 ! ! R23 R(18,20) 2.3735 -DE/DX = 0.0 ! ! A1 A(2,1,7) 119.2946 -DE/DX = 0.0 ! ! A2 A(2,1,16) 119.1527 -DE/DX = 0.0 ! ! A3 A(7,1,16) 121.4004 -DE/DX = 0.0 ! ! A4 A(1,2,4) 120.1594 -DE/DX = 0.0 ! ! A5 A(1,2,10) 115.2668 -DE/DX = 0.0 ! ! A6 A(1,2,20) 78.9998 -DE/DX = 0.0 ! ! A7 A(4,2,10) 108.8217 -DE/DX = 0.0 ! ! A8 A(4,2,20) 149.9268 -DE/DX = 0.0 ! ! A9 A(5,3,11) 110.1377 -DE/DX = 0.0 ! ! A10 A(5,3,18) 123.5133 -DE/DX = 0.0 ! ! A11 A(5,3,20) 149.6965 -DE/DX = 0.0 ! ! A12 A(11,3,18) 117.4447 -DE/DX = 0.0 ! ! A13 A(11,3,20) 80.0438 -DE/DX = 0.0 ! ! A14 A(2,4,6) 111.3636 -DE/DX = 0.0 ! ! A15 A(2,4,8) 110.3069 -DE/DX = 0.0 ! ! A16 A(2,4,12) 109.036 -DE/DX = 0.0 ! ! A17 A(6,4,8) 110.0755 -DE/DX = 0.0 ! ! A18 A(6,4,12) 109.7123 -DE/DX = 0.0 ! ! A19 A(8,4,12) 106.2073 -DE/DX = 0.0 ! ! A20 A(3,5,6) 113.3668 -DE/DX = 0.0 ! ! A21 A(3,5,9) 109.9204 -DE/DX = 0.0 ! ! A22 A(3,5,13) 107.6908 -DE/DX = 0.0 ! ! A23 A(6,5,9) 109.4846 -DE/DX = 0.0 ! ! A24 A(6,5,13) 109.7683 -DE/DX = 0.0 ! ! A25 A(9,5,13) 106.3602 -DE/DX = 0.0 ! ! A26 A(4,6,5) 106.3797 -DE/DX = 0.0 ! ! A27 A(4,6,14) 111.9905 -DE/DX = 0.0 ! ! A28 A(4,6,15) 109.8035 -DE/DX = 0.0 ! ! A29 A(5,6,14) 111.6013 -DE/DX = 0.0 ! ! A30 A(5,6,15) 109.9645 -DE/DX = 0.0 ! ! A31 A(14,6,15) 107.1195 -DE/DX = 0.0 ! ! A32 A(1,16,17) 122.1703 -DE/DX = 0.0 ! ! A33 A(1,16,18) 116.6678 -DE/DX = 0.0 ! ! A34 A(17,16,18) 120.4559 -DE/DX = 0.0 ! ! A35 A(3,18,16) 117.3635 -DE/DX = 0.0 ! ! A36 A(3,18,19) 121.7968 -DE/DX = 0.0 ! ! A37 A(16,18,19) 120.7408 -DE/DX = 0.0 ! ! A38 A(16,18,20) 84.2333 -DE/DX = 0.0 ! ! A39 A(19,18,20) 106.0349 -DE/DX = 0.0 ! ! A40 A(2,20,3) 58.2429 -DE/DX = 0.0 ! ! A41 A(2,20,18) 71.5358 -DE/DX = 0.0 ! ! A42 A(3,20,10) 81.4467 -DE/DX = 0.0 ! ! A43 A(10,20,18) 98.7931 -DE/DX = 0.0 ! ! D1 D(7,1,2,4) 92.8938 -DE/DX = 0.0 ! ! D2 D(7,1,2,10) -40.4888 -DE/DX = 0.0 ! ! D3 D(7,1,2,20) -112.0587 -DE/DX = 0.0 ! ! D4 D(16,1,2,4) -91.5284 -DE/DX = 0.0 ! ! D5 D(16,1,2,10) 135.089 -DE/DX = 0.0 ! ! D6 D(16,1,2,20) 63.519 -DE/DX = 0.0 ! ! D7 D(2,1,16,17) 175.7773 -DE/DX = 0.0 ! ! D8 D(2,1,16,18) -13.8177 -DE/DX = 0.0 ! ! D9 D(7,1,16,17) -8.7413 -DE/DX = 0.0 ! ! D10 D(7,1,16,18) 161.6637 -DE/DX = 0.0 ! ! D11 D(1,2,4,6) 56.515 -DE/DX = 0.0 ! ! D12 D(1,2,4,8) 179.0463 -DE/DX = 0.0 ! ! D13 D(1,2,4,12) -64.6899 -DE/DX = 0.0 ! ! D14 D(10,2,4,6) -167.463 -DE/DX = 0.0 ! ! D15 D(10,2,4,8) -44.9317 -DE/DX = 0.0 ! ! D16 D(10,2,4,12) 71.3321 -DE/DX = 0.0 ! ! D17 D(20,2,4,6) -67.7537 -DE/DX = 0.0 ! ! D18 D(20,2,4,8) 54.7776 -DE/DX = 0.0 ! ! D19 D(20,2,4,12) 171.0414 -DE/DX = 0.0 ! ! D20 D(1,2,20,3) -96.0658 -DE/DX = 0.0 ! ! D21 D(1,2,20,18) -61.4386 -DE/DX = 0.0 ! ! D22 D(4,2,20,3) 37.2227 -DE/DX = 0.0 ! ! D23 D(4,2,20,18) 71.8499 -DE/DX = 0.0 ! ! D24 D(11,3,5,6) 140.7737 -DE/DX = 0.0 ! ! D25 D(11,3,5,9) 17.882 -DE/DX = 0.0 ! ! D26 D(11,3,5,13) -97.5896 -DE/DX = 0.0 ! ! D27 D(18,3,5,6) -72.9612 -DE/DX = 0.0 ! ! D28 D(18,3,5,9) 164.1471 -DE/DX = 0.0 ! ! D29 D(18,3,5,13) 48.6755 -DE/DX = 0.0 ! ! D30 D(20,3,5,6) 35.5569 -DE/DX = 0.0 ! ! D31 D(20,3,5,9) -87.3348 -DE/DX = 0.0 ! ! D32 D(20,3,5,13) 157.1936 -DE/DX = 0.0 ! ! D33 D(5,3,18,16) 73.4793 -DE/DX = 0.0 ! ! D34 D(5,3,18,19) -110.114 -DE/DX = 0.0 ! ! D35 D(11,3,18,16) -142.5022 -DE/DX = 0.0 ! ! D36 D(11,3,18,19) 33.9045 -DE/DX = 0.0 ! ! D37 D(5,3,20,2) -17.9729 -DE/DX = 0.0 ! ! D38 D(5,3,20,10) -2.5822 -DE/DX = 0.0 ! ! D39 D(11,3,20,2) -131.0757 -DE/DX = 0.0 ! ! D40 D(11,3,20,10) -115.6849 -DE/DX = 0.0 ! ! D41 D(2,4,6,5) 55.219 -DE/DX = 0.0 ! ! D42 D(2,4,6,14) 177.3952 -DE/DX = 0.0 ! ! D43 D(2,4,6,15) -63.7341 -DE/DX = 0.0 ! ! D44 D(8,4,6,5) -67.4455 -DE/DX = 0.0 ! ! D45 D(8,4,6,14) 54.7308 -DE/DX = 0.0 ! ! D46 D(8,4,6,15) 173.6015 -DE/DX = 0.0 ! ! D47 D(12,4,6,5) 176.0281 -DE/DX = 0.0 ! ! D48 D(12,4,6,14) -61.7956 -DE/DX = 0.0 ! ! D49 D(12,4,6,15) 57.075 -DE/DX = 0.0 ! ! D50 D(3,5,6,4) -46.3017 -DE/DX = 0.0 ! ! D51 D(3,5,6,14) -168.7242 -DE/DX = 0.0 ! ! D52 D(3,5,6,15) 72.5459 -DE/DX = 0.0 ! ! D53 D(9,5,6,4) 76.8302 -DE/DX = 0.0 ! ! D54 D(9,5,6,14) -45.5923 -DE/DX = 0.0 ! ! D55 D(9,5,6,15) -164.3222 -DE/DX = 0.0 ! ! D56 D(13,5,6,4) -166.7684 -DE/DX = 0.0 ! ! D57 D(13,5,6,14) 70.8091 -DE/DX = 0.0 ! ! D58 D(13,5,6,15) -47.9208 -DE/DX = 0.0 ! ! D59 D(1,16,18,3) 27.1285 -DE/DX = 0.0 ! ! D60 D(1,16,18,19) -149.3182 -DE/DX = 0.0 ! ! D61 D(1,16,18,20) -44.0728 -DE/DX = 0.0 ! ! D62 D(17,16,18,3) -162.2919 -DE/DX = 0.0 ! ! D63 D(17,16,18,19) 21.2614 -DE/DX = 0.0 ! ! D64 D(17,16,18,20) 126.5068 -DE/DX = 0.0 ! ! D65 D(16,18,20,2) 59.9163 -DE/DX = 0.0 ! ! D66 D(16,18,20,10) 60.0716 -DE/DX = 0.0 ! ! D67 D(19,18,20,2) -179.7174 -DE/DX = 0.0 ! ! D68 D(19,18,20,10) -179.562 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.000586 -1.221851 -0.440569 2 6 0 0.017323 -1.158286 0.586861 3 6 0 -0.102287 1.160132 0.593283 4 6 0 1.470387 -1.113433 0.207991 5 6 0 1.273833 1.315279 -0.001384 6 6 0 1.767232 0.062428 -0.721222 7 1 0 -1.371402 -2.186747 -0.759268 8 1 0 2.101952 -1.050007 1.114652 9 1 0 1.996686 1.596025 0.788682 10 1 0 -0.110627 -1.865418 1.418322 11 1 0 -0.149201 1.656062 1.573443 12 1 0 1.743206 -2.065029 -0.293589 13 1 0 1.240217 2.168052 -0.711963 14 1 0 2.838008 0.132276 -0.968768 15 1 0 1.219357 -0.065913 -1.676009 16 6 0 -1.540390 -0.049529 -0.924376 17 1 0 -2.254810 -0.036379 -1.738384 18 6 0 -1.282025 1.127765 -0.174803 19 1 0 -1.994816 1.934933 -0.154392 20 3 0 -1.787557 -0.240830 1.697390 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.447685 0.000000 3 C 2.747660 2.321510 0.000000 4 C 2.556969 1.502315 2.791210 0.000000 5 C 3.435534 2.836084 1.507118 2.445631 0.000000 6 C 3.064140 2.502680 2.535346 1.527810 1.526841 7 H 1.081711 2.190514 3.826440 3.188002 4.453745 8 H 3.474764 2.153129 3.164682 1.106766 2.743337 9 H 4.293614 3.397770 2.152643 2.820524 1.107041 10 H 2.159093 1.098970 3.136034 2.128377 3.748217 11 H 3.614344 2.986910 1.099482 3.486779 2.149707 12 H 2.874186 2.139170 3.820216 1.109751 3.425227 13 H 4.072628 3.774512 2.126473 3.415763 1.110529 14 H 4.104566 3.470129 3.484512 2.192473 2.186772 15 H 2.791174 2.785452 2.898209 2.170201 2.171411 16 C 1.378331 2.437140 2.415514 3.388056 3.261053 17 H 2.159339 3.439190 3.391410 4.338838 4.158782 18 C 2.381288 2.737602 1.408114 3.570052 2.568588 19 H 3.321999 3.763796 2.177384 4.629416 3.330383 20 Li 2.480442 2.309241 2.453952 3.686997 3.831373 6 7 8 9 10 6 C 0.000000 7 H 3.861510 0.000000 8 H 2.172552 4.107060 0.000000 9 H 2.164343 5.296181 2.668112 0.000000 10 H 3.438109 2.536672 2.377523 4.101073 0.000000 11 H 3.387901 4.658594 3.549787 2.285670 3.525106 12 H 2.170143 3.151580 1.772600 3.826079 2.531241 13 H 2.170595 5.078097 3.799344 1.775217 4.757286 14 H 1.101235 4.810498 2.506035 2.437009 4.287590 15 H 1.108267 3.471366 3.087913 3.072618 3.818633 16 C 3.315746 2.150237 4.292464 4.260672 3.290883 17 H 4.149844 2.522531 5.305528 5.208265 4.231749 18 C 3.275895 3.366835 4.225717 3.449278 3.587390 19 H 4.240351 4.212216 5.225308 4.115378 4.523966 20 Li 4.310241 3.161479 4.015300 4.303520 2.351438 11 12 13 14 15 11 H 0.000000 12 H 4.573131 0.000000 13 H 2.723178 4.283341 0.000000 14 H 4.208109 2.546096 2.600629 0.000000 15 H 3.923912 2.486356 2.433191 1.777498 0.000000 16 C 3.329196 3.904118 3.562943 4.382396 2.860319 17 H 4.273891 4.710306 4.257731 5.153402 3.474852 18 C 2.149128 4.400008 2.780727 4.312314 3.152047 19 H 2.543517 5.476484 3.290998 5.221970 4.080393 20 Li 2.509536 4.444996 4.557972 5.351958 4.522383 16 17 18 19 20 16 C 0.000000 17 H 1.083133 0.000000 18 C 1.419378 2.178607 0.000000 19 H 2.176572 2.542184 1.077037 0.000000 20 Li 2.640330 3.473423 2.373546 2.864611 0.000000 Stoichiometry C8H11Li Framework group C1[X(C8H11Li)] Deg. of freedom 54 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 -1.057309 -1.225567 -0.415401 2 6 0 -0.039400 -1.162002 0.612029 3 6 0 -0.159010 1.156416 0.618451 4 6 0 1.413664 -1.117150 0.233159 5 6 0 1.217111 1.311563 0.023784 6 6 0 1.710509 0.058711 -0.696054 7 1 0 -1.428126 -2.190463 -0.734100 8 1 0 2.045229 -1.053724 1.139820 9 1 0 1.939964 1.592308 0.813850 10 1 0 -0.167351 -1.869134 1.443490 11 1 0 -0.205923 1.652346 1.598611 12 1 0 1.686482 -2.068746 -0.268421 13 1 0 1.183495 2.164336 -0.686795 14 1 0 2.781285 0.128559 -0.943600 15 1 0 1.162634 -0.069629 -1.650841 16 6 0 -1.597113 -0.053244 -0.899208 17 1 0 -2.311533 -0.040094 -1.713216 18 6 0 -1.338748 1.124049 -0.149635 19 1 0 -2.051538 1.931218 -0.129224 20 3 0 -1.844280 -0.244545 1.722558 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6377752 1.9280090 1.5369237 1|1| IMPERIAL COLLEGE-CHWS-294|FOpt|RPM6|ZDO|C8H11Li1|KSG115|19-Dec-20 17|0||# opt freq pm6 geom=connectivity integral=grid=ultrafine||Title Card Required||0,1|C,-1.00058648,-1.22185061,-0.44056884|C,0.01732252, -1.15828561,0.58686116|C,-0.10228748,1.16013239,0.59328316|C,1.4703865 2,-1.11343261,0.20799116|C,1.27383252,1.31527939,-0.00138384|C,1.76723 152,0.06242839,-0.72122184|H,-1.37140248,-2.18674661,-0.75926784|H,2.1 0195152,-1.05000661,1.11465216|H,1.99668552,1.59602539,0.78868216|H,-0 .11062748,-1.86541761,1.41832216|H,-0.14920148,1.65606239,1.57344316|H ,1.74320552,-2.06502861,-0.29358884|H,1.24021652,2.16805239,-0.7119628 4|H,2.83800752,0.13227639,-0.96876784|H,1.21935652,-0.06591261,-1.6760 0884|C,-1.54039048,-0.04952861,-0.92437584|H,-2.25481048,-0.03637861,- 1.73838384|C,-1.28202548,1.12776539,-0.17480284|H,-1.99481648,1.934933 39,-0.15439184|Li,-1.78755748,-0.24082961,1.69739016||Version=EM64W-G0 9RevD.01|State=1-A|HF=0.1086188|RMSD=4.127e-009|RMSF=1.517e-005|Dipole =-1.5571606,-0.1085663,2.3296986|PG=C01 [X(C8H11Li1)]||@ THE ONLY DIFFERENCE BETWEEN ECCENTRICS AND JOGGERS IS THAT JOGGERS WEAR SWEATBANDS WHEN THEY RUN IN THE RAIN. Job cpu time: 0 days 0 hours 0 minutes 27.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Dec 19 12:53:58 2017. 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=1,25=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=2,8=2,9=2,10=2,18=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: "\\icnas2.cc.ic.ac.uk\ksg115\Desktop\Y3 Comp Lab\further work\oct-li tstate pm6 opt.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.00058648,-1.22185061,-0.44056884 C,0,0.01732252,-1.15828561,0.58686116 C,0,-0.10228748,1.16013239,0.59328316 C,0,1.47038652,-1.11343261,0.20799116 C,0,1.27383252,1.31527939,-0.00138384 C,0,1.76723152,0.06242839,-0.72122184 H,0,-1.37140248,-2.18674661,-0.75926784 H,0,2.10195152,-1.05000661,1.11465216 H,0,1.99668552,1.59602539,0.78868216 H,0,-0.11062748,-1.86541761,1.41832216 H,0,-0.14920148,1.65606239,1.57344316 H,0,1.74320552,-2.06502861,-0.29358884 H,0,1.24021652,2.16805239,-0.71196284 H,0,2.83800752,0.13227639,-0.96876784 H,0,1.21935652,-0.06591261,-1.67600884 C,0,-1.54039048,-0.04952861,-0.92437584 H,0,-2.25481048,-0.03637861,-1.73838384 C,0,-1.28202548,1.12776539,-0.17480284 H,0,-1.99481648,1.93493339,-0.15439184 Li,0,-1.78755748,-0.24082961,1.69739016 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4477 calculate D2E/DX2 analytically ! ! R2 R(1,7) 1.0817 calculate D2E/DX2 analytically ! ! R3 R(1,16) 1.3783 calculate D2E/DX2 analytically ! ! R4 R(2,4) 1.5023 calculate D2E/DX2 analytically ! ! R5 R(2,10) 1.099 calculate D2E/DX2 analytically ! ! R6 R(2,20) 2.3092 calculate D2E/DX2 analytically ! ! R7 R(3,5) 1.5071 calculate D2E/DX2 analytically ! ! R8 R(3,11) 1.0995 calculate D2E/DX2 analytically ! ! R9 R(3,18) 1.4081 calculate D2E/DX2 analytically ! ! R10 R(3,20) 2.454 calculate D2E/DX2 analytically ! ! R11 R(4,6) 1.5278 calculate D2E/DX2 analytically ! ! R12 R(4,8) 1.1068 calculate D2E/DX2 analytically ! ! R13 R(4,12) 1.1098 calculate D2E/DX2 analytically ! ! R14 R(5,6) 1.5268 calculate D2E/DX2 analytically ! ! R15 R(5,9) 1.107 calculate D2E/DX2 analytically ! ! R16 R(5,13) 1.1105 calculate D2E/DX2 analytically ! ! R17 R(6,14) 1.1012 calculate D2E/DX2 analytically ! ! R18 R(6,15) 1.1083 calculate D2E/DX2 analytically ! ! R19 R(10,20) 2.3514 calculate D2E/DX2 analytically ! ! R20 R(16,17) 1.0831 calculate D2E/DX2 analytically ! ! R21 R(16,18) 1.4194 calculate D2E/DX2 analytically ! ! R22 R(18,19) 1.077 calculate D2E/DX2 analytically ! ! R23 R(18,20) 2.3735 calculate D2E/DX2 analytically ! ! A1 A(2,1,7) 119.2946 calculate D2E/DX2 analytically ! ! A2 A(2,1,16) 119.1527 calculate D2E/DX2 analytically ! ! A3 A(7,1,16) 121.4004 calculate D2E/DX2 analytically ! ! A4 A(1,2,4) 120.1594 calculate D2E/DX2 analytically ! ! A5 A(1,2,10) 115.2668 calculate D2E/DX2 analytically ! ! A6 A(1,2,20) 78.9998 calculate D2E/DX2 analytically ! ! A7 A(4,2,10) 108.8217 calculate D2E/DX2 analytically ! ! A8 A(4,2,20) 149.9268 calculate D2E/DX2 analytically ! ! A9 A(5,3,11) 110.1377 calculate D2E/DX2 analytically ! ! A10 A(5,3,18) 123.5133 calculate D2E/DX2 analytically ! ! A11 A(5,3,20) 149.6965 calculate D2E/DX2 analytically ! ! A12 A(11,3,18) 117.4447 calculate D2E/DX2 analytically ! ! A13 A(11,3,20) 80.0438 calculate D2E/DX2 analytically ! ! A14 A(2,4,6) 111.3636 calculate D2E/DX2 analytically ! ! A15 A(2,4,8) 110.3069 calculate D2E/DX2 analytically ! ! A16 A(2,4,12) 109.036 calculate D2E/DX2 analytically ! ! A17 A(6,4,8) 110.0755 calculate D2E/DX2 analytically ! ! A18 A(6,4,12) 109.7123 calculate D2E/DX2 analytically ! ! A19 A(8,4,12) 106.2073 calculate D2E/DX2 analytically ! ! A20 A(3,5,6) 113.3668 calculate D2E/DX2 analytically ! ! A21 A(3,5,9) 109.9204 calculate D2E/DX2 analytically ! ! A22 A(3,5,13) 107.6908 calculate D2E/DX2 analytically ! ! A23 A(6,5,9) 109.4846 calculate D2E/DX2 analytically ! ! A24 A(6,5,13) 109.7683 calculate D2E/DX2 analytically ! ! A25 A(9,5,13) 106.3602 calculate D2E/DX2 analytically ! ! A26 A(4,6,5) 106.3797 calculate D2E/DX2 analytically ! ! A27 A(4,6,14) 111.9905 calculate D2E/DX2 analytically ! ! A28 A(4,6,15) 109.8035 calculate D2E/DX2 analytically ! ! A29 A(5,6,14) 111.6013 calculate D2E/DX2 analytically ! ! A30 A(5,6,15) 109.9645 calculate D2E/DX2 analytically ! ! A31 A(14,6,15) 107.1195 calculate D2E/DX2 analytically ! ! A32 A(1,16,17) 122.1703 calculate D2E/DX2 analytically ! ! A33 A(1,16,18) 116.6678 calculate D2E/DX2 analytically ! ! A34 A(17,16,18) 120.4559 calculate D2E/DX2 analytically ! ! A35 A(3,18,16) 117.3635 calculate D2E/DX2 analytically ! ! A36 A(3,18,19) 121.7968 calculate D2E/DX2 analytically ! ! A37 A(16,18,19) 120.7408 calculate D2E/DX2 analytically ! ! A38 A(16,18,20) 84.2333 calculate D2E/DX2 analytically ! ! A39 A(19,18,20) 106.0349 calculate D2E/DX2 analytically ! ! A40 A(2,20,3) 58.2429 calculate D2E/DX2 analytically ! ! A41 A(2,20,18) 71.5358 calculate D2E/DX2 analytically ! ! A42 A(3,20,10) 81.4467 calculate D2E/DX2 analytically ! ! A43 A(10,20,18) 98.7931 calculate D2E/DX2 analytically ! ! D1 D(7,1,2,4) 92.8938 calculate D2E/DX2 analytically ! ! D2 D(7,1,2,10) -40.4888 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,20) -112.0587 calculate D2E/DX2 analytically ! ! D4 D(16,1,2,4) -91.5284 calculate D2E/DX2 analytically ! ! D5 D(16,1,2,10) 135.089 calculate D2E/DX2 analytically ! ! D6 D(16,1,2,20) 63.519 calculate D2E/DX2 analytically ! ! D7 D(2,1,16,17) 175.7773 calculate D2E/DX2 analytically ! ! D8 D(2,1,16,18) -13.8177 calculate D2E/DX2 analytically ! ! D9 D(7,1,16,17) -8.7413 calculate D2E/DX2 analytically ! ! D10 D(7,1,16,18) 161.6637 calculate D2E/DX2 analytically ! ! D11 D(1,2,4,6) 56.515 calculate D2E/DX2 analytically ! ! D12 D(1,2,4,8) 179.0463 calculate D2E/DX2 analytically ! ! D13 D(1,2,4,12) -64.6899 calculate D2E/DX2 analytically ! ! D14 D(10,2,4,6) -167.463 calculate D2E/DX2 analytically ! ! D15 D(10,2,4,8) -44.9317 calculate D2E/DX2 analytically ! ! D16 D(10,2,4,12) 71.3321 calculate D2E/DX2 analytically ! ! D17 D(20,2,4,6) -67.7537 calculate D2E/DX2 analytically ! ! D18 D(20,2,4,8) 54.7776 calculate D2E/DX2 analytically ! ! D19 D(20,2,4,12) 171.0414 calculate D2E/DX2 analytically ! ! D20 D(1,2,20,3) -96.0658 calculate D2E/DX2 analytically ! ! D21 D(1,2,20,18) -61.4386 calculate D2E/DX2 analytically ! ! D22 D(4,2,20,3) 37.2227 calculate D2E/DX2 analytically ! ! D23 D(4,2,20,18) 71.8499 calculate D2E/DX2 analytically ! ! D24 D(11,3,5,6) 140.7737 calculate D2E/DX2 analytically ! ! D25 D(11,3,5,9) 17.882 calculate D2E/DX2 analytically ! ! D26 D(11,3,5,13) -97.5896 calculate D2E/DX2 analytically ! ! D27 D(18,3,5,6) -72.9612 calculate D2E/DX2 analytically ! ! D28 D(18,3,5,9) 164.1471 calculate D2E/DX2 analytically ! ! D29 D(18,3,5,13) 48.6755 calculate D2E/DX2 analytically ! ! D30 D(20,3,5,6) 35.5569 calculate D2E/DX2 analytically ! ! D31 D(20,3,5,9) -87.3348 calculate D2E/DX2 analytically ! ! D32 D(20,3,5,13) 157.1936 calculate D2E/DX2 analytically ! ! D33 D(5,3,18,16) 73.4793 calculate D2E/DX2 analytically ! ! D34 D(5,3,18,19) -110.114 calculate D2E/DX2 analytically ! ! D35 D(11,3,18,16) -142.5022 calculate D2E/DX2 analytically ! ! D36 D(11,3,18,19) 33.9045 calculate D2E/DX2 analytically ! ! D37 D(5,3,20,2) -17.9729 calculate D2E/DX2 analytically ! ! D38 D(5,3,20,10) -2.5822 calculate D2E/DX2 analytically ! ! D39 D(11,3,20,2) -131.0757 calculate D2E/DX2 analytically ! ! D40 D(11,3,20,10) -115.6849 calculate D2E/DX2 analytically ! ! D41 D(2,4,6,5) 55.219 calculate D2E/DX2 analytically ! ! D42 D(2,4,6,14) 177.3952 calculate D2E/DX2 analytically ! ! D43 D(2,4,6,15) -63.7341 calculate D2E/DX2 analytically ! ! D44 D(8,4,6,5) -67.4455 calculate D2E/DX2 analytically ! ! D45 D(8,4,6,14) 54.7308 calculate D2E/DX2 analytically ! ! D46 D(8,4,6,15) 173.6015 calculate D2E/DX2 analytically ! ! D47 D(12,4,6,5) 176.0281 calculate D2E/DX2 analytically ! ! D48 D(12,4,6,14) -61.7956 calculate D2E/DX2 analytically ! ! D49 D(12,4,6,15) 57.075 calculate D2E/DX2 analytically ! ! D50 D(3,5,6,4) -46.3017 calculate D2E/DX2 analytically ! ! D51 D(3,5,6,14) -168.7242 calculate D2E/DX2 analytically ! ! D52 D(3,5,6,15) 72.5459 calculate D2E/DX2 analytically ! ! D53 D(9,5,6,4) 76.8302 calculate D2E/DX2 analytically ! ! D54 D(9,5,6,14) -45.5923 calculate D2E/DX2 analytically ! ! D55 D(9,5,6,15) -164.3222 calculate D2E/DX2 analytically ! ! D56 D(13,5,6,4) -166.7684 calculate D2E/DX2 analytically ! ! D57 D(13,5,6,14) 70.8091 calculate D2E/DX2 analytically ! ! D58 D(13,5,6,15) -47.9208 calculate D2E/DX2 analytically ! ! D59 D(1,16,18,3) 27.1285 calculate D2E/DX2 analytically ! ! D60 D(1,16,18,19) -149.3182 calculate D2E/DX2 analytically ! ! D61 D(1,16,18,20) -44.0728 calculate D2E/DX2 analytically ! ! D62 D(17,16,18,3) -162.2919 calculate D2E/DX2 analytically ! ! D63 D(17,16,18,19) 21.2614 calculate D2E/DX2 analytically ! ! D64 D(17,16,18,20) 126.5068 calculate D2E/DX2 analytically ! ! D65 D(16,18,20,2) 59.9163 calculate D2E/DX2 analytically ! ! D66 D(16,18,20,10) 60.0716 calculate D2E/DX2 analytically ! ! D67 D(19,18,20,2) -179.7174 calculate D2E/DX2 analytically ! ! D68 D(19,18,20,10) -179.562 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 -1.000586 -1.221851 -0.440569 2 6 0 0.017323 -1.158286 0.586861 3 6 0 -0.102287 1.160132 0.593283 4 6 0 1.470387 -1.113433 0.207991 5 6 0 1.273833 1.315279 -0.001384 6 6 0 1.767232 0.062428 -0.721222 7 1 0 -1.371402 -2.186747 -0.759268 8 1 0 2.101952 -1.050007 1.114652 9 1 0 1.996686 1.596025 0.788682 10 1 0 -0.110627 -1.865418 1.418322 11 1 0 -0.149201 1.656062 1.573443 12 1 0 1.743206 -2.065029 -0.293589 13 1 0 1.240217 2.168052 -0.711963 14 1 0 2.838008 0.132276 -0.968768 15 1 0 1.219357 -0.065913 -1.676009 16 6 0 -1.540390 -0.049529 -0.924376 17 1 0 -2.254810 -0.036379 -1.738384 18 6 0 -1.282025 1.127765 -0.174803 19 1 0 -1.994816 1.934933 -0.154392 20 3 0 -1.787557 -0.240830 1.697390 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.447685 0.000000 3 C 2.747660 2.321510 0.000000 4 C 2.556969 1.502315 2.791210 0.000000 5 C 3.435534 2.836084 1.507118 2.445631 0.000000 6 C 3.064140 2.502680 2.535346 1.527810 1.526841 7 H 1.081711 2.190514 3.826440 3.188002 4.453745 8 H 3.474764 2.153129 3.164682 1.106766 2.743337 9 H 4.293614 3.397770 2.152643 2.820524 1.107041 10 H 2.159093 1.098970 3.136034 2.128377 3.748217 11 H 3.614344 2.986910 1.099482 3.486779 2.149707 12 H 2.874186 2.139170 3.820216 1.109751 3.425227 13 H 4.072628 3.774512 2.126473 3.415763 1.110529 14 H 4.104566 3.470129 3.484512 2.192473 2.186772 15 H 2.791174 2.785452 2.898209 2.170201 2.171411 16 C 1.378331 2.437140 2.415514 3.388056 3.261053 17 H 2.159339 3.439190 3.391410 4.338838 4.158782 18 C 2.381288 2.737602 1.408114 3.570052 2.568588 19 H 3.321999 3.763796 2.177384 4.629416 3.330383 20 Li 2.480442 2.309241 2.453952 3.686997 3.831373 6 7 8 9 10 6 C 0.000000 7 H 3.861510 0.000000 8 H 2.172552 4.107060 0.000000 9 H 2.164343 5.296181 2.668112 0.000000 10 H 3.438109 2.536672 2.377523 4.101073 0.000000 11 H 3.387901 4.658594 3.549787 2.285670 3.525106 12 H 2.170143 3.151580 1.772600 3.826079 2.531241 13 H 2.170595 5.078097 3.799344 1.775217 4.757286 14 H 1.101235 4.810498 2.506035 2.437009 4.287590 15 H 1.108267 3.471366 3.087913 3.072618 3.818633 16 C 3.315746 2.150237 4.292464 4.260672 3.290883 17 H 4.149844 2.522531 5.305528 5.208265 4.231749 18 C 3.275895 3.366835 4.225717 3.449278 3.587390 19 H 4.240351 4.212216 5.225308 4.115378 4.523966 20 Li 4.310241 3.161479 4.015300 4.303520 2.351438 11 12 13 14 15 11 H 0.000000 12 H 4.573131 0.000000 13 H 2.723178 4.283341 0.000000 14 H 4.208109 2.546096 2.600629 0.000000 15 H 3.923912 2.486356 2.433191 1.777498 0.000000 16 C 3.329196 3.904118 3.562943 4.382396 2.860319 17 H 4.273891 4.710306 4.257731 5.153402 3.474852 18 C 2.149128 4.400008 2.780727 4.312314 3.152047 19 H 2.543517 5.476484 3.290998 5.221970 4.080393 20 Li 2.509536 4.444996 4.557972 5.351958 4.522383 16 17 18 19 20 16 C 0.000000 17 H 1.083133 0.000000 18 C 1.419378 2.178607 0.000000 19 H 2.176572 2.542184 1.077037 0.000000 20 Li 2.640330 3.473423 2.373546 2.864611 0.000000 Stoichiometry C8H11Li Framework group C1[X(C8H11Li)] Deg. of freedom 54 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 -1.057309 -1.225567 -0.415401 2 6 0 -0.039400 -1.162002 0.612029 3 6 0 -0.159010 1.156416 0.618451 4 6 0 1.413664 -1.117150 0.233159 5 6 0 1.217111 1.311563 0.023784 6 6 0 1.710509 0.058711 -0.696054 7 1 0 -1.428126 -2.190463 -0.734100 8 1 0 2.045229 -1.053724 1.139820 9 1 0 1.939964 1.592308 0.813850 10 1 0 -0.167351 -1.869134 1.443490 11 1 0 -0.205923 1.652346 1.598611 12 1 0 1.686482 -2.068746 -0.268421 13 1 0 1.183495 2.164336 -0.686795 14 1 0 2.781285 0.128559 -0.943600 15 1 0 1.162634 -0.069629 -1.650841 16 6 0 -1.597113 -0.053244 -0.899208 17 1 0 -2.311533 -0.040094 -1.713216 18 6 0 -1.338748 1.124049 -0.149635 19 1 0 -2.051538 1.931218 -0.129224 20 3 0 -1.844280 -0.244545 1.722558 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6377752 1.9280090 1.5369237 Standard basis: VSTO-6G (5D, 7F) There are 47 symmetry adapted cartesian basis functions of A symmetry. There are 47 symmetry adapted basis functions of A symmetry. 47 basis functions, 282 primitive gaussians, 47 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 221.2830978409 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= 47 RedAO= F EigKep= 0.00D+00 NBF= 47 NBsUse= 47 1.00D-04 EigRej= 0.00D+00 NBFU= 47 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ksg115\Desktop\Y3 Comp Lab\further work\oct-li tstate pm6 opt.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=903873. 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) = 0.108618811917 A.U. after 2 cycles NFock= 1 Conv=0.68D-09 -V/T= 1.0039 Range of M.O.s used for correlation: 1 47 NBasis= 47 NAE= 22 NBE= 22 NFC= 0 NFV= 0 NROrb= 47 NOA= 22 NOB= 22 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 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=11111111111111111111 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=885368. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 63. LinEq1: Iter= 0 NonCon= 63 RMS=3.07D-01 Max=4.47D+00 NDo= 63 AX will form 63 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 63 RMS=5.20D-02 Max=3.20D-01 NDo= 63 LinEq1: Iter= 2 NonCon= 63 RMS=1.16D-02 Max=1.68D-01 NDo= 63 LinEq1: Iter= 3 NonCon= 63 RMS=2.82D-03 Max=3.40D-02 NDo= 63 LinEq1: Iter= 4 NonCon= 63 RMS=7.27D-04 Max=6.59D-03 NDo= 63 LinEq1: Iter= 5 NonCon= 63 RMS=1.10D-04 Max=6.59D-04 NDo= 63 LinEq1: Iter= 6 NonCon= 63 RMS=1.93D-05 Max=1.03D-04 NDo= 63 LinEq1: Iter= 7 NonCon= 63 RMS=3.06D-06 Max=2.68D-05 NDo= 63 LinEq1: Iter= 8 NonCon= 34 RMS=5.59D-07 Max=4.37D-06 NDo= 63 LinEq1: Iter= 9 NonCon= 3 RMS=9.63D-08 Max=6.46D-07 NDo= 63 LinEq1: Iter= 10 NonCon= 3 RMS=1.49D-08 Max=8.95D-08 NDo= 63 LinEq1: Iter= 11 NonCon= 0 RMS=2.06D-09 Max=8.25D-09 NDo= 63 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. Isotropic polarizability for W= 0.000000 71.47 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.04268 -0.96298 -0.91549 -0.82490 -0.80245 Alpha occ. eigenvalues -- -0.69547 -0.66417 -0.59608 -0.56912 -0.54524 Alpha occ. eigenvalues -- -0.51587 -0.50283 -0.46420 -0.43503 -0.42304 Alpha occ. eigenvalues -- -0.41253 -0.40736 -0.39431 -0.37647 -0.35157 Alpha occ. eigenvalues -- -0.26210 -0.24413 Alpha virt. eigenvalues -- 0.05176 0.08949 0.09634 0.18042 0.18196 Alpha virt. eigenvalues -- 0.18779 0.19073 0.19848 0.21428 0.21861 Alpha virt. eigenvalues -- 0.22572 0.23564 0.24135 0.24199 0.25165 Alpha virt. eigenvalues -- 0.25711 0.26201 0.26417 0.26527 0.27095 Alpha virt. eigenvalues -- 0.27604 0.27861 0.27970 0.28374 0.28487 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.329328 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.423401 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.010107 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.180772 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.261060 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.241481 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 Li 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 0.878333 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.900719 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.887453 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.925410 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.941709 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.892955 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 Li 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.866651 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.894178 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.856482 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.077536 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.891248 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.561353 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 Li 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 1 C 0.000000 0.000000 2 C 0.000000 0.000000 3 C 0.000000 0.000000 4 C 0.000000 0.000000 5 C 0.000000 0.000000 6 C 0.000000 0.000000 7 H 0.000000 0.000000 8 H 0.000000 0.000000 9 H 0.000000 0.000000 10 H 0.000000 0.000000 11 H 0.000000 0.000000 12 H 0.000000 0.000000 13 H 0.000000 0.000000 14 H 0.000000 0.000000 15 H 0.000000 0.000000 16 C 0.000000 0.000000 17 H 0.000000 0.000000 18 C 0.000000 0.000000 19 H 0.856527 0.000000 20 Li 0.000000 0.123296 Mulliken charges: 1 1 C -0.329328 2 C -0.423401 3 C -0.010107 4 C -0.180772 5 C -0.261060 6 C -0.241481 7 H 0.121667 8 H 0.099281 9 H 0.112547 10 H 0.074590 11 H 0.058291 12 H 0.107045 13 H 0.133349 14 H 0.105822 15 H 0.143518 16 C -0.077536 17 H 0.108752 18 C -0.561353 19 H 0.143473 20 Li 0.876704 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.207661 2 C -0.348811 3 C 0.048184 4 C 0.025553 5 C -0.015164 6 C 0.007859 16 C 0.031216 18 C -0.417880 20 Li 0.876704 APT charges: 1 1 C -0.375416 2 C -0.338231 3 C 0.458814 4 C -0.158424 5 C -0.334398 6 C -0.203379 7 H 0.157664 8 H 0.072239 9 H 0.094147 10 H 0.032946 11 H 0.016341 12 H 0.082199 13 H 0.117099 14 H 0.095388 15 H 0.115107 16 C -0.060113 17 H 0.121471 18 C -0.796588 19 H 0.182664 20 Li 0.720373 Sum of APT charges = -0.00010 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.217752 2 C -0.305285 3 C 0.475155 4 C -0.003986 5 C -0.123153 6 C 0.007116 16 C 0.061358 18 C -0.613924 20 Li 0.720373 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.9579 Y= -0.2759 Z= 5.9215 Tot= 7.1278 N-N= 2.212830978409D+02 E-N=-3.899682899948D+02 KE=-2.756461372282D+01 Exact polarizability: 69.829 -5.330 91.892 13.254 -1.297 52.703 Approx polarizability: 48.710 -6.635 79.306 13.384 -1.077 41.124 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 --- -600.5034 -4.5373 -3.6634 -2.8329 0.1553 1.1084 Low frequencies --- 1.1889 58.0327 189.4276 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 53.3001336 17.6103788 40.4256820 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 -- -600.5034 58.0321 189.4276 Red. masses -- 3.1928 2.3264 3.3777 Frc consts -- 0.6784 0.0046 0.0714 IR Inten -- 90.9154 1.7130 42.3834 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.01 0.01 -0.06 -0.06 0.12 -0.07 0.00 -0.05 2 6 0.04 0.27 0.01 0.03 -0.01 0.01 -0.03 0.03 -0.09 3 6 0.05 -0.31 0.05 -0.02 0.01 0.01 -0.05 -0.06 -0.06 4 6 0.03 -0.01 -0.03 -0.01 -0.01 -0.14 -0.01 -0.04 -0.02 5 6 0.00 0.00 -0.01 0.05 0.00 0.17 -0.02 0.01 0.02 6 6 0.03 0.01 -0.02 -0.04 0.08 -0.03 0.20 0.03 0.14 7 1 0.20 -0.03 -0.05 -0.20 -0.07 0.30 -0.09 -0.01 0.00 8 1 0.06 -0.05 -0.05 0.09 -0.15 -0.19 -0.06 -0.21 0.03 9 1 0.00 0.06 -0.04 0.01 -0.23 0.29 -0.12 0.15 0.06 10 1 -0.04 0.52 0.23 0.11 0.08 0.09 -0.05 0.00 -0.10 11 1 0.05 -0.45 0.13 -0.15 0.12 -0.05 -0.07 0.00 -0.08 12 1 -0.07 -0.02 -0.04 -0.11 0.03 -0.27 -0.07 -0.01 -0.12 13 1 -0.10 -0.01 -0.01 0.20 0.14 0.34 -0.05 -0.05 -0.05 14 1 0.03 0.02 -0.02 -0.06 0.08 -0.10 0.27 0.07 0.44 15 1 0.03 0.01 -0.02 -0.12 0.22 0.00 0.47 0.05 -0.02 16 6 -0.03 0.00 0.01 0.01 -0.07 -0.01 -0.14 -0.02 -0.02 17 1 -0.04 -0.01 0.01 -0.01 -0.13 0.01 -0.23 -0.04 0.06 18 6 -0.04 -0.03 0.01 0.06 -0.01 -0.14 -0.06 -0.02 -0.07 19 1 0.26 0.20 -0.23 0.12 0.05 -0.30 -0.02 0.02 -0.06 20 3 -0.16 0.05 -0.04 0.00 0.10 -0.01 0.32 0.11 0.25 4 5 6 A A A Frequencies -- 240.8372 271.5533 313.0850 Red. masses -- 3.3431 2.2792 2.2666 Frc consts -- 0.1142 0.0990 0.1309 IR Inten -- 21.9195 12.3088 4.5303 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 -0.03 0.11 0.08 0.02 -0.01 0.01 0.03 -0.06 2 6 0.04 -0.11 -0.07 0.00 0.13 0.11 0.02 0.06 -0.05 3 6 0.05 0.04 -0.02 -0.02 0.14 -0.09 0.01 0.01 -0.10 4 6 0.04 0.00 -0.04 -0.05 -0.10 -0.10 0.06 0.06 0.09 5 6 0.03 0.06 -0.07 0.04 -0.02 0.01 0.11 -0.06 0.08 6 6 0.17 0.04 0.06 0.06 -0.02 0.03 0.00 -0.03 -0.04 7 1 -0.32 0.00 0.26 0.34 -0.03 -0.16 0.12 -0.01 -0.10 8 1 -0.01 -0.06 0.01 0.12 -0.38 -0.20 -0.03 0.26 0.15 9 1 0.01 0.24 -0.12 -0.01 -0.10 0.09 0.05 -0.33 0.24 10 1 0.10 -0.09 -0.05 0.00 0.17 0.14 -0.01 0.02 -0.08 11 1 0.07 0.02 -0.02 -0.01 0.18 -0.10 -0.03 0.07 -0.12 12 1 0.08 0.03 -0.09 -0.32 -0.07 -0.31 0.19 0.00 0.28 13 1 -0.06 -0.04 -0.19 0.18 0.00 0.02 0.34 0.08 0.25 14 1 0.22 0.06 0.28 0.09 -0.04 0.14 -0.04 -0.07 -0.21 15 1 0.36 0.03 -0.05 0.16 0.05 -0.04 -0.16 -0.04 0.05 16 6 -0.11 0.00 0.13 -0.01 -0.04 0.02 -0.19 -0.02 0.07 17 1 -0.24 -0.02 0.24 0.04 -0.04 -0.02 -0.37 -0.06 0.23 18 6 0.03 0.03 0.02 -0.08 -0.01 0.07 -0.03 0.01 -0.03 19 1 0.08 0.08 0.00 -0.25 -0.16 0.23 -0.01 0.03 0.03 20 3 -0.28 -0.10 -0.25 -0.09 -0.09 -0.03 0.01 -0.10 -0.04 7 8 9 A A A Frequencies -- 344.0752 374.1412 480.6726 Red. masses -- 6.2803 4.8463 2.2823 Frc consts -- 0.4381 0.3997 0.3107 IR Inten -- 28.4275 11.2547 17.2851 Atom AN X Y Z X Y Z X Y Z 1 6 -0.14 0.07 0.16 0.11 0.17 0.09 0.07 -0.02 -0.08 2 6 -0.06 0.13 0.10 0.19 -0.02 -0.01 0.00 -0.01 0.03 3 6 0.01 -0.03 -0.04 -0.19 0.01 0.05 0.04 0.01 0.03 4 6 -0.08 0.05 0.03 0.21 -0.14 0.00 -0.03 -0.09 0.02 5 6 0.02 0.03 -0.04 -0.20 -0.17 0.01 0.00 0.12 -0.01 6 6 0.00 0.00 0.00 -0.01 -0.11 0.00 -0.13 0.01 0.12 7 1 -0.19 0.07 0.25 -0.04 0.18 0.19 0.25 -0.04 -0.22 8 1 -0.05 0.03 0.01 0.27 -0.18 -0.05 0.07 -0.30 -0.04 9 1 0.02 0.07 -0.06 -0.21 -0.15 0.02 0.05 0.33 -0.14 10 1 0.06 0.05 0.08 0.14 -0.03 -0.03 -0.07 -0.04 0.01 11 1 -0.05 -0.12 -0.01 -0.18 0.09 0.00 -0.02 0.00 0.03 12 1 -0.16 0.02 0.05 0.13 -0.15 -0.03 -0.14 -0.03 -0.19 13 1 -0.01 0.00 -0.07 -0.17 -0.19 -0.03 -0.14 -0.02 -0.17 14 1 0.01 -0.06 0.04 -0.03 0.11 -0.03 -0.16 -0.03 -0.05 15 1 0.03 -0.01 -0.02 0.00 -0.22 0.01 -0.28 0.02 0.19 16 6 0.05 0.07 -0.09 0.00 0.13 0.03 -0.08 -0.03 0.09 17 1 0.12 0.04 -0.15 -0.04 -0.05 0.05 -0.27 -0.06 0.24 18 6 0.11 0.09 -0.18 -0.12 0.18 -0.10 0.09 0.03 -0.08 19 1 0.10 0.08 -0.13 -0.01 0.28 -0.30 0.23 0.17 -0.24 20 3 0.17 -0.73 0.12 0.04 -0.03 -0.08 0.12 -0.03 -0.12 10 11 12 A A A Frequencies -- 574.6626 592.0037 601.0694 Red. masses -- 2.4157 5.0795 2.7655 Frc consts -- 0.4700 1.0489 0.5887 IR Inten -- 23.0589 165.7505 10.6378 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.03 0.03 0.14 0.06 -0.07 0.03 0.10 0.09 2 6 0.07 0.02 -0.11 0.00 -0.10 0.02 0.00 -0.15 0.15 3 6 0.03 0.02 -0.09 0.01 -0.01 -0.03 0.01 -0.17 -0.18 4 6 0.12 -0.12 0.04 0.02 -0.01 -0.03 -0.03 0.02 0.01 5 6 0.06 0.11 0.00 0.02 0.02 -0.02 0.05 0.06 -0.01 6 6 -0.07 -0.01 0.12 0.01 0.02 -0.02 -0.01 0.06 0.01 7 1 -0.30 0.04 0.26 0.18 0.07 -0.18 0.15 0.11 -0.12 8 1 0.09 -0.23 0.06 0.06 -0.05 -0.06 0.06 -0.05 -0.05 9 1 0.02 0.19 0.00 0.01 0.06 -0.04 -0.06 -0.04 0.13 10 1 -0.02 0.19 0.02 -0.05 -0.27 -0.16 0.06 -0.41 -0.07 11 1 0.01 -0.10 -0.03 -0.07 0.01 -0.06 0.07 -0.59 0.05 12 1 0.13 -0.06 -0.06 0.01 0.03 -0.10 -0.04 0.08 -0.12 13 1 0.11 0.03 -0.10 -0.02 0.01 -0.04 0.14 0.15 0.11 14 1 -0.16 -0.02 -0.26 0.01 0.01 -0.03 -0.01 -0.02 0.00 15 1 -0.41 -0.05 0.29 0.00 0.03 -0.01 -0.03 0.09 0.02 16 6 0.01 0.02 -0.11 -0.03 0.01 0.02 -0.02 0.04 -0.01 17 1 0.06 0.05 -0.15 -0.20 -0.09 0.16 0.05 -0.07 -0.07 18 6 -0.05 -0.06 0.04 0.09 0.03 -0.14 -0.08 0.07 -0.04 19 1 -0.19 -0.18 0.26 0.18 0.12 -0.23 -0.18 -0.04 0.30 20 3 -0.06 -0.01 0.10 -0.46 -0.04 0.57 0.04 0.07 -0.08 13 14 15 A A A Frequencies -- 685.1887 770.8178 795.2086 Red. masses -- 2.1441 1.7741 1.5331 Frc consts -- 0.5931 0.6211 0.5712 IR Inten -- 58.8697 118.2761 17.5647 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.12 0.01 0.04 -0.10 -0.05 0.15 0.03 -0.06 2 6 0.01 0.06 0.06 -0.01 0.03 -0.06 -0.01 0.00 0.00 3 6 0.01 -0.04 0.09 -0.02 0.00 -0.03 0.01 -0.01 -0.02 4 6 0.00 0.02 0.00 -0.02 -0.02 -0.01 -0.06 0.02 0.03 5 6 -0.03 -0.05 0.02 -0.05 0.00 0.00 0.01 0.03 -0.04 6 6 0.00 0.00 -0.02 -0.04 -0.01 0.00 -0.03 0.00 0.00 7 1 -0.10 0.07 0.29 -0.19 -0.05 0.10 -0.52 0.06 0.57 8 1 0.08 -0.04 -0.06 -0.07 0.05 0.03 0.01 -0.09 -0.02 9 1 0.04 0.08 -0.09 -0.07 -0.09 0.06 -0.01 -0.15 0.06 10 1 0.02 -0.17 -0.12 -0.05 0.29 0.15 -0.09 -0.01 0.00 11 1 -0.06 0.14 0.00 0.01 -0.36 0.15 0.06 -0.06 0.00 12 1 -0.12 0.01 -0.04 0.05 -0.04 0.07 -0.17 0.02 -0.07 13 1 -0.21 -0.09 -0.04 0.05 0.04 0.05 0.15 0.12 0.08 14 1 0.00 0.03 -0.01 0.00 0.04 0.13 0.01 -0.08 0.13 15 1 0.02 -0.01 -0.03 0.08 -0.01 -0.05 0.08 -0.02 -0.05 16 6 -0.11 -0.01 -0.12 0.09 -0.01 0.10 0.04 0.02 -0.01 17 1 -0.35 -0.06 0.11 -0.14 -0.05 0.28 -0.20 -0.09 0.19 18 6 0.14 -0.10 -0.06 0.07 0.13 -0.09 -0.06 -0.05 0.06 19 1 -0.20 -0.39 0.54 -0.38 -0.28 0.47 0.15 0.14 -0.26 20 3 -0.02 0.04 -0.06 -0.01 0.01 0.02 0.02 -0.03 -0.01 16 17 18 A A A Frequencies -- 838.0748 864.8955 885.7551 Red. masses -- 1.6383 1.5160 1.3437 Frc consts -- 0.6780 0.6682 0.6211 IR Inten -- 19.4596 1.8449 8.4956 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.06 0.04 -0.07 -0.04 -0.01 0.01 0.00 -0.01 2 6 0.05 -0.03 0.00 -0.01 0.04 -0.01 0.00 -0.07 0.00 3 6 0.04 0.03 0.01 0.01 0.02 0.01 0.02 -0.12 -0.04 4 6 0.01 -0.10 -0.03 0.07 0.05 0.10 0.00 0.01 0.03 5 6 -0.05 0.07 -0.04 -0.08 0.00 -0.10 -0.02 -0.02 -0.03 6 6 -0.12 -0.01 0.00 -0.01 0.02 0.01 -0.01 0.05 0.01 7 1 0.19 0.03 -0.11 0.04 -0.05 -0.09 -0.07 0.06 -0.10 8 1 -0.06 0.22 0.02 0.22 -0.41 -0.02 0.03 -0.08 0.01 9 1 0.00 -0.25 0.06 -0.08 -0.42 0.11 -0.06 -0.05 0.04 10 1 -0.03 0.18 0.16 0.00 -0.22 -0.21 -0.07 0.34 0.31 11 1 0.02 -0.04 0.04 0.09 -0.08 0.06 -0.05 0.67 -0.41 12 1 0.28 -0.11 0.20 -0.23 0.13 -0.28 0.00 0.08 -0.11 13 1 0.19 0.23 0.17 0.18 0.22 0.20 -0.06 0.08 0.08 14 1 0.03 0.10 0.52 -0.02 0.21 0.00 -0.02 0.05 0.00 15 1 0.34 -0.01 -0.22 0.03 -0.31 0.03 -0.02 -0.02 0.02 16 6 -0.04 0.00 -0.06 0.00 -0.01 0.01 0.02 0.05 0.03 17 1 -0.07 0.02 -0.02 0.05 0.12 -0.04 0.03 0.08 0.01 18 6 0.05 -0.06 0.01 0.06 -0.01 0.00 0.02 0.01 0.00 19 1 0.13 0.02 -0.03 0.06 -0.01 0.01 0.03 0.02 0.22 20 3 0.01 0.00 0.01 -0.01 0.01 0.00 0.00 -0.02 -0.01 19 20 21 A A A Frequencies -- 924.8248 939.1340 989.2672 Red. masses -- 1.4549 1.6058 2.3127 Frc consts -- 0.7332 0.8344 1.3335 IR Inten -- 2.7319 3.7241 12.9617 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.01 0.03 0.04 0.02 -0.06 -0.01 0.01 0.02 2 6 -0.01 -0.07 0.03 -0.01 -0.10 0.04 0.07 -0.02 -0.07 3 6 -0.02 0.04 0.02 -0.01 0.07 0.05 0.06 0.03 -0.10 4 6 0.01 0.02 0.02 0.01 0.02 0.03 -0.02 0.17 0.03 5 6 0.00 -0.01 -0.01 0.00 -0.01 0.00 0.01 -0.16 0.08 6 6 0.06 0.01 -0.02 0.06 0.01 -0.04 -0.16 -0.01 0.07 7 1 0.13 0.04 -0.27 -0.14 0.04 0.07 0.08 0.00 -0.06 8 1 0.04 -0.06 -0.01 0.09 -0.08 -0.03 0.16 -0.09 -0.09 9 1 -0.01 -0.03 0.01 0.05 -0.03 -0.03 0.08 0.13 -0.11 10 1 -0.05 0.25 0.26 -0.10 0.49 0.47 0.14 0.17 0.08 11 1 0.01 -0.14 0.10 0.03 -0.34 0.23 0.09 -0.20 0.02 12 1 -0.03 0.05 -0.07 -0.05 0.06 -0.10 -0.05 0.30 -0.34 13 1 0.01 0.00 0.00 -0.02 0.00 0.01 -0.03 -0.42 -0.30 14 1 0.01 0.01 -0.19 0.02 0.03 -0.15 -0.04 0.01 0.41 15 1 -0.07 -0.05 0.05 -0.02 -0.05 0.01 0.14 0.04 -0.10 16 6 0.09 0.03 -0.10 -0.14 -0.01 -0.01 0.00 0.00 -0.02 17 1 -0.61 -0.10 0.49 0.28 0.08 -0.36 -0.02 0.01 0.00 18 6 -0.03 -0.03 0.02 0.02 0.00 -0.03 0.00 -0.02 0.02 19 1 -0.02 -0.02 -0.13 0.02 0.01 -0.01 0.09 0.06 0.01 20 3 0.01 0.00 0.00 0.02 -0.01 0.01 -0.01 0.00 0.02 22 23 24 A A A Frequencies -- 1008.9825 1027.3264 1081.3319 Red. masses -- 2.1119 1.8537 1.1898 Frc consts -- 1.2667 1.1527 0.8197 IR Inten -- 66.7358 8.4396 0.8032 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 -0.07 -0.06 -0.07 -0.07 0.01 0.02 0.02 2 6 -0.07 0.03 0.13 -0.03 0.00 0.08 -0.02 0.01 -0.01 3 6 0.06 0.03 -0.14 -0.01 -0.01 -0.01 0.02 0.01 -0.01 4 6 0.05 -0.07 -0.05 0.11 -0.04 0.08 -0.02 -0.05 0.02 5 6 -0.10 -0.09 0.04 0.08 0.05 0.08 0.04 -0.05 0.02 6 6 0.02 0.08 0.02 -0.05 0.00 -0.11 -0.01 0.06 -0.02 7 1 -0.23 0.00 0.10 -0.23 0.00 -0.05 0.07 -0.03 0.09 8 1 -0.03 0.20 0.00 0.51 0.01 -0.23 -0.33 -0.18 0.24 9 1 -0.24 0.10 0.12 0.29 0.18 -0.21 0.37 -0.09 -0.27 10 1 -0.04 -0.07 0.02 -0.09 -0.10 -0.02 -0.15 -0.01 -0.04 11 1 0.09 -0.14 -0.03 -0.11 0.06 -0.04 0.09 -0.01 0.00 12 1 0.21 -0.08 0.14 -0.19 -0.13 0.11 0.26 0.15 -0.17 13 1 -0.07 -0.16 -0.10 -0.26 0.04 0.06 -0.36 0.11 0.18 14 1 -0.06 0.58 -0.14 0.04 0.08 0.24 -0.03 0.33 -0.02 15 1 -0.09 0.05 0.07 0.27 0.04 -0.24 0.06 -0.23 -0.01 16 6 0.01 0.00 0.00 0.01 0.01 -0.02 0.01 -0.02 -0.01 17 1 -0.07 0.27 0.07 -0.07 0.12 0.04 0.01 -0.22 -0.01 18 6 0.06 -0.03 0.06 -0.06 0.04 -0.01 -0.03 0.03 0.00 19 1 0.27 0.16 -0.01 -0.09 0.01 -0.01 -0.07 -0.01 -0.05 20 3 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 25 26 27 A A A Frequencies -- 1116.8617 1129.7230 1150.8659 Red. masses -- 1.7786 1.2970 1.2649 Frc consts -- 1.3072 0.9753 0.9871 IR Inten -- 0.1387 11.3749 9.7974 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.06 -0.07 0.01 -0.01 -0.01 0.01 0.07 0.02 2 6 -0.02 0.02 0.12 -0.03 -0.01 0.03 -0.01 0.02 0.00 3 6 -0.04 -0.02 0.08 -0.01 -0.03 0.06 0.00 -0.02 -0.01 4 6 0.06 0.00 -0.05 0.00 0.04 -0.07 0.01 -0.01 0.01 5 6 0.05 -0.04 -0.09 0.06 0.04 0.01 0.01 -0.01 0.00 6 6 -0.03 0.03 0.08 -0.02 -0.05 0.04 -0.01 0.02 -0.02 7 1 -0.07 -0.09 0.12 -0.13 0.07 -0.10 -0.26 0.26 -0.29 8 1 0.00 0.07 0.01 -0.03 0.11 -0.04 -0.04 -0.04 0.05 9 1 0.07 -0.16 -0.04 0.07 0.02 0.00 -0.04 0.04 0.03 10 1 0.13 -0.08 0.03 0.18 -0.01 0.05 -0.14 0.00 -0.03 11 1 0.22 0.10 0.02 -0.08 0.09 -0.01 -0.07 -0.04 -0.01 12 1 0.57 0.29 -0.27 -0.03 -0.02 0.03 0.09 0.06 -0.07 13 1 0.18 -0.03 -0.06 0.42 -0.17 -0.23 0.05 -0.06 -0.06 14 1 0.02 -0.34 0.10 -0.05 0.53 0.00 0.00 0.02 0.02 15 1 -0.04 0.21 0.04 0.06 -0.54 0.05 0.02 0.05 -0.04 16 6 -0.03 -0.01 -0.05 -0.01 0.01 0.00 0.02 0.01 0.09 17 1 -0.11 0.21 0.02 0.01 -0.16 -0.02 0.07 0.23 0.04 18 6 -0.03 0.07 -0.01 -0.04 0.01 -0.02 0.03 -0.08 -0.01 19 1 -0.15 -0.05 -0.10 -0.07 -0.03 0.01 -0.40 -0.44 -0.52 20 3 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 28 29 30 A A A Frequencies -- 1160.3073 1171.8664 1180.7931 Red. masses -- 1.2881 1.2621 1.1064 Frc consts -- 1.0217 1.0212 0.9089 IR Inten -- 4.3587 2.4122 7.2390 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.03 0.00 0.03 0.00 0.00 -0.01 0.03 -0.04 -0.03 3 6 -0.02 0.01 -0.06 0.02 0.01 -0.01 0.00 -0.02 0.00 4 6 -0.02 0.04 -0.05 0.00 0.03 -0.05 -0.04 0.00 0.00 5 6 -0.02 0.05 0.04 -0.01 -0.05 -0.04 0.02 -0.02 -0.01 6 6 0.02 -0.09 0.01 0.01 0.01 0.12 0.00 0.03 0.02 7 1 -0.04 0.00 0.01 -0.21 0.16 -0.23 0.42 -0.28 0.39 8 1 -0.14 -0.02 0.05 0.17 0.22 -0.16 0.07 0.08 -0.07 9 1 0.11 -0.02 -0.07 0.23 -0.22 -0.18 0.03 0.01 -0.02 10 1 0.37 0.00 0.07 0.29 0.02 0.04 -0.04 0.03 0.02 11 1 -0.30 -0.08 -0.02 0.28 0.00 0.00 0.18 0.05 -0.03 12 1 0.10 0.08 -0.08 -0.25 -0.20 0.25 -0.23 -0.14 0.15 13 1 -0.31 0.17 0.21 -0.27 0.18 0.24 0.02 0.00 0.00 14 1 0.01 -0.21 0.00 -0.02 0.01 0.02 -0.02 0.23 -0.02 15 1 0.01 -0.42 0.06 -0.13 0.09 0.16 -0.02 -0.04 0.04 16 6 0.00 0.01 0.01 -0.01 0.00 0.00 -0.01 0.01 -0.02 17 1 -0.05 0.52 0.07 0.02 -0.20 -0.03 -0.06 0.47 0.04 18 6 0.01 -0.03 0.00 0.00 0.00 0.00 0.00 0.03 0.00 19 1 0.06 0.02 0.00 -0.09 -0.07 -0.11 -0.24 -0.17 -0.25 20 3 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 31 32 33 A A A Frequencies -- 1234.6857 1246.0772 1282.9753 Red. masses -- 1.0602 1.1381 1.5177 Frc consts -- 0.9523 1.0412 1.4718 IR Inten -- 1.1969 7.4310 11.4809 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.02 0.01 0.00 -0.02 -0.02 0.02 -0.01 0.03 2 6 0.01 0.00 0.00 0.01 0.00 0.01 0.05 0.02 -0.02 3 6 -0.02 -0.01 0.01 0.01 0.00 0.01 -0.06 0.02 0.02 4 6 0.01 -0.01 0.03 0.02 -0.01 0.03 -0.03 -0.06 0.02 5 6 0.00 0.00 -0.02 0.02 0.00 0.02 0.04 -0.11 -0.04 6 6 0.00 0.01 -0.01 -0.03 -0.01 -0.06 -0.02 0.12 0.01 7 1 -0.06 0.04 -0.07 -0.07 0.03 -0.07 -0.12 0.10 -0.16 8 1 -0.29 -0.22 0.25 -0.26 -0.24 0.22 -0.03 0.21 0.00 9 1 0.28 -0.20 -0.21 -0.33 0.30 0.23 0.01 0.53 -0.22 10 1 0.31 -0.01 0.05 0.51 0.00 0.08 -0.02 -0.02 -0.04 11 1 -0.22 -0.03 0.01 0.44 0.07 -0.01 0.00 -0.05 0.04 12 1 -0.18 -0.10 0.10 -0.11 -0.06 0.05 -0.15 -0.03 -0.05 13 1 0.19 -0.10 -0.14 -0.08 0.06 0.09 0.38 0.20 0.28 14 1 -0.01 0.20 -0.01 0.00 0.00 0.05 -0.01 -0.12 -0.06 15 1 -0.02 0.48 -0.06 0.05 -0.02 -0.09 0.08 -0.26 -0.01 16 6 0.00 0.01 0.00 -0.03 -0.01 -0.04 0.01 -0.02 0.00 17 1 -0.03 0.25 0.03 -0.04 -0.08 -0.03 -0.03 0.26 0.03 18 6 -0.02 -0.02 -0.02 0.01 0.04 0.01 -0.02 -0.03 -0.03 19 1 0.08 0.07 0.11 -0.09 -0.05 -0.12 0.15 0.12 0.18 20 3 0.00 0.01 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 34 35 36 A A A Frequencies -- 1287.0413 1296.5182 1302.8171 Red. masses -- 1.4861 1.0994 1.1359 Frc consts -- 1.4504 1.0888 1.1359 IR Inten -- 11.1841 10.2148 12.6634 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.05 0.01 -0.01 0.00 0.00 0.00 -0.02 0.00 0.00 3 6 -0.05 0.01 0.02 0.01 0.00 0.00 0.00 0.00 -0.01 4 6 -0.06 -0.05 0.02 0.06 -0.04 0.01 0.06 -0.02 0.00 5 6 0.11 0.01 -0.03 0.00 0.01 0.00 0.00 0.02 0.00 6 6 -0.02 0.13 0.00 0.02 0.00 -0.04 -0.04 -0.01 0.07 7 1 -0.12 0.09 -0.14 0.00 -0.01 0.00 0.03 -0.02 0.03 8 1 0.04 -0.02 -0.05 -0.24 0.50 0.16 -0.15 0.32 0.11 9 1 -0.14 -0.44 0.34 -0.01 -0.10 0.05 -0.03 -0.09 0.07 10 1 0.04 -0.03 -0.03 -0.04 0.00 0.00 0.00 0.01 0.01 11 1 0.03 -0.03 0.03 0.01 0.00 0.00 0.00 0.00 0.00 12 1 -0.01 -0.10 0.16 -0.39 0.08 -0.41 -0.26 0.04 -0.25 13 1 -0.40 -0.30 -0.37 -0.07 -0.05 -0.06 -0.10 -0.02 -0.03 14 1 0.00 -0.10 0.00 0.11 0.00 0.38 -0.15 -0.09 -0.53 15 1 0.05 -0.27 0.01 -0.34 -0.04 0.18 0.54 0.06 -0.28 16 6 0.00 -0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 17 1 -0.02 0.18 0.02 0.00 0.00 0.00 0.00 -0.03 0.00 18 6 -0.01 -0.01 -0.02 0.00 0.00 0.00 0.01 0.00 0.01 19 1 0.10 0.09 0.12 -0.01 0.00 0.00 -0.01 -0.01 -0.02 20 3 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 38 39 A A A Frequencies -- 1315.0348 1333.8554 1334.5886 Red. masses -- 1.4209 2.1461 1.5943 Frc consts -- 1.4478 2.2497 1.6730 IR Inten -- 3.5729 10.3046 7.9784 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.02 0.05 0.02 0.02 0.02 0.00 0.01 0.01 2 6 0.06 0.01 0.01 -0.09 -0.01 -0.01 -0.06 -0.02 0.03 3 6 -0.04 0.00 0.01 -0.07 0.02 0.03 0.00 -0.01 -0.02 4 6 -0.02 0.05 -0.03 0.11 0.08 -0.07 0.14 0.07 -0.10 5 6 -0.01 0.06 0.04 0.17 -0.07 -0.13 -0.05 0.00 0.05 6 6 0.01 -0.12 0.01 -0.06 -0.07 0.05 -0.03 0.08 0.00 7 1 -0.18 0.14 -0.21 0.09 -0.03 0.06 0.04 -0.02 0.04 8 1 -0.06 -0.01 0.02 -0.10 -0.15 0.08 -0.27 -0.28 0.20 9 1 0.03 -0.01 0.01 -0.36 0.19 0.26 0.15 -0.06 -0.11 10 1 -0.47 -0.01 -0.08 -0.22 0.07 0.02 -0.34 0.03 0.00 11 1 0.61 0.08 0.00 -0.32 -0.12 0.05 0.18 0.01 -0.01 12 1 0.02 0.05 -0.06 -0.07 -0.07 0.11 -0.22 -0.23 0.31 13 1 -0.06 0.02 0.03 -0.36 0.21 0.25 0.13 -0.10 -0.10 14 1 -0.02 0.22 -0.04 -0.01 0.27 0.18 0.04 -0.48 0.09 15 1 0.01 0.14 -0.02 -0.07 0.20 0.00 0.02 -0.30 0.02 16 6 0.00 -0.06 -0.02 0.02 0.01 0.03 0.00 0.00 0.01 17 1 -0.05 0.35 0.03 0.01 0.04 0.04 0.00 0.02 0.01 18 6 -0.03 0.00 -0.05 0.00 -0.04 -0.01 0.00 -0.01 -0.01 19 1 0.11 0.11 0.16 0.11 0.06 0.10 0.01 0.00 0.00 20 3 0.00 -0.01 0.00 0.01 0.00 -0.01 0.01 -0.01 0.00 40 41 42 A A A Frequencies -- 1373.6788 1449.4134 1491.5229 Red. masses -- 2.4067 4.4187 7.4292 Frc consts -- 2.6757 5.4692 9.7376 IR Inten -- 1.6993 12.6873 50.7524 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.07 -0.05 -0.18 0.00 -0.19 0.08 -0.17 0.06 2 6 0.24 -0.01 0.09 0.23 -0.01 0.13 -0.04 0.01 0.02 3 6 0.11 0.00 0.02 -0.16 0.03 -0.03 0.45 0.11 0.14 4 6 -0.05 0.05 -0.03 -0.06 0.01 -0.01 0.00 -0.01 -0.01 5 6 -0.01 -0.03 -0.03 0.05 0.00 0.00 -0.07 -0.06 0.00 6 6 -0.01 0.00 0.02 0.00 -0.01 0.00 0.00 0.02 0.01 7 1 -0.22 0.03 -0.12 0.15 -0.20 0.28 0.06 -0.07 -0.04 8 1 -0.27 -0.08 0.17 -0.19 -0.03 0.13 -0.02 -0.01 0.00 9 1 -0.13 0.05 0.07 0.08 0.02 -0.06 -0.28 0.03 0.25 10 1 -0.45 -0.07 -0.08 -0.07 -0.07 0.01 -0.07 -0.15 -0.04 11 1 -0.54 0.02 0.00 0.43 -0.05 0.00 -0.05 0.04 0.08 12 1 -0.21 -0.10 0.12 -0.08 -0.04 0.03 0.10 0.02 0.00 13 1 -0.02 0.06 0.06 -0.03 -0.01 0.01 -0.17 0.05 0.08 14 1 -0.02 0.04 -0.03 -0.01 0.09 -0.01 -0.01 -0.07 -0.03 15 1 -0.01 0.01 0.00 0.00 0.01 0.00 0.01 -0.01 -0.01 16 6 -0.05 -0.04 -0.09 0.05 0.25 0.15 -0.03 0.27 0.03 17 1 -0.05 -0.13 -0.09 0.16 -0.46 -0.01 -0.01 0.27 -0.05 18 6 0.01 0.12 0.07 0.02 -0.21 -0.09 -0.33 -0.16 -0.30 19 1 -0.17 -0.06 -0.17 0.12 -0.07 0.12 -0.21 -0.07 0.21 20 3 -0.01 0.00 0.02 -0.01 0.01 0.00 0.00 -0.02 0.02 43 44 45 A A A Frequencies -- 1581.3090 2664.1647 2666.3589 Red. masses -- 7.7430 1.0781 1.0747 Frc consts -- 11.4075 4.5083 4.5016 IR Inten -- 15.4263 5.4119 31.3616 Atom AN X Y Z X Y Z X Y Z 1 6 -0.24 0.40 -0.23 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.04 -0.06 0.04 0.00 -0.01 0.00 0.00 0.02 -0.02 3 6 0.19 0.02 0.10 0.00 0.01 0.01 0.00 0.01 0.02 4 6 0.01 0.02 0.01 -0.01 -0.04 -0.04 0.01 0.03 0.03 5 6 -0.03 -0.01 -0.01 -0.02 0.02 -0.03 -0.02 0.02 -0.04 6 6 0.00 0.00 0.00 0.03 0.00 0.01 0.01 0.00 0.00 7 1 -0.01 0.12 0.27 0.00 -0.01 0.00 0.01 0.02 0.00 8 1 -0.01 -0.01 0.03 0.29 0.00 0.38 -0.20 0.00 -0.27 9 1 -0.11 0.01 0.10 0.24 0.11 0.25 0.28 0.13 0.29 10 1 0.26 0.06 0.06 0.01 0.08 -0.10 -0.05 -0.28 0.36 11 1 -0.04 0.09 0.06 0.00 -0.07 -0.15 0.01 -0.15 -0.31 12 1 -0.10 -0.03 0.03 -0.15 0.45 0.21 0.11 -0.34 -0.16 13 1 0.01 0.02 0.01 0.00 -0.29 0.22 -0.01 -0.36 0.28 14 1 0.00 -0.03 0.00 -0.23 -0.01 0.07 -0.07 0.00 0.02 15 1 -0.01 0.00 0.00 -0.17 -0.04 -0.32 -0.04 -0.01 -0.08 16 6 0.20 -0.41 0.15 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.11 0.19 0.16 0.00 0.00 0.00 0.00 0.00 0.00 18 6 -0.19 0.01 -0.15 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.11 0.14 0.26 0.00 0.01 0.00 -0.01 0.01 0.00 20 3 -0.01 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 2671.3353 2681.9325 2688.9479 Red. masses -- 1.0706 1.0731 1.0852 Frc consts -- 4.5012 4.5476 4.6228 IR Inten -- 4.6210 4.4217 31.8708 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.01 0.04 -0.05 0.00 0.00 -0.01 0.00 0.00 -0.01 3 6 0.00 0.00 0.00 0.00 -0.02 -0.05 0.00 -0.01 -0.03 4 6 0.00 -0.02 -0.03 0.00 0.01 0.01 0.00 -0.01 -0.01 5 6 0.01 -0.01 0.02 0.00 0.00 -0.01 -0.01 0.02 -0.04 6 6 0.00 0.00 0.00 0.04 0.01 0.02 -0.06 -0.01 -0.02 7 1 0.01 0.03 0.01 0.00 0.01 0.00 0.00 0.00 0.00 8 1 0.13 0.00 0.17 -0.05 0.00 -0.07 0.03 -0.01 0.05 9 1 -0.14 -0.06 -0.15 0.07 0.03 0.07 0.17 0.08 0.17 10 1 -0.10 -0.54 0.68 -0.01 -0.06 0.08 -0.01 -0.05 0.06 11 1 0.00 0.01 0.02 -0.03 0.35 0.74 -0.02 0.19 0.40 12 1 -0.08 0.27 0.13 0.05 -0.16 -0.08 -0.06 0.19 0.10 13 1 0.00 0.18 -0.14 0.00 -0.05 0.03 0.00 -0.32 0.26 14 1 0.00 0.00 0.00 -0.33 -0.02 0.10 0.49 0.03 -0.14 15 1 -0.01 -0.01 -0.02 -0.17 -0.04 -0.34 0.21 0.06 0.44 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 19 1 0.00 -0.01 0.00 0.02 -0.02 0.00 0.01 -0.01 0.00 20 3 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 2734.1890 2735.7218 2747.8397 Red. masses -- 1.0464 1.0466 1.0503 Frc consts -- 4.6089 4.6151 4.6726 IR Inten -- 12.2919 26.8960 17.4116 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 4 6 -0.04 0.03 -0.02 -0.01 0.00 0.00 0.00 -0.01 0.01 5 6 0.00 0.01 0.00 -0.03 -0.05 -0.01 0.00 0.01 0.01 6 6 -0.01 0.01 0.00 -0.01 -0.01 0.00 -0.02 0.00 0.05 7 1 0.00 0.01 0.00 0.00 0.00 0.00 0.01 0.02 0.01 8 1 0.42 0.05 0.61 0.05 0.01 0.07 -0.10 -0.01 -0.14 9 1 -0.07 -0.02 -0.07 0.48 0.18 0.53 -0.08 -0.04 -0.09 10 1 -0.01 -0.02 0.03 0.00 -0.01 0.01 0.00 0.01 -0.02 11 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 -0.02 12 1 0.14 -0.53 -0.29 0.02 -0.06 -0.03 -0.01 0.05 0.03 13 1 0.00 -0.08 0.07 -0.02 0.49 -0.42 0.00 -0.03 0.03 14 1 0.17 0.01 -0.04 0.17 0.01 -0.04 0.68 0.04 -0.15 15 1 -0.03 -0.01 -0.03 -0.02 0.00 -0.02 -0.34 -0.08 -0.58 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.01 0.00 0.01 0.01 0.00 0.01 -0.01 0.00 -0.01 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 0.00 0.00 0.01 -0.01 0.00 0.01 -0.01 0.00 20 3 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 2757.9432 2768.3817 2778.2765 Red. masses -- 1.0676 1.0717 1.0739 Frc consts -- 4.7845 4.8392 4.8838 IR Inten -- 24.8420 45.2626 102.3336 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.06 -0.02 -0.02 -0.03 -0.01 0.00 0.01 0.00 2 6 0.00 -0.01 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.28 0.76 0.25 0.16 0.44 0.14 -0.05 -0.14 -0.05 8 1 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 9 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.01 10 1 0.00 0.02 -0.03 0.00 0.01 -0.01 0.00 -0.01 0.01 11 1 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.01 0.03 12 1 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 14 1 -0.02 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 15 1 0.01 0.00 0.02 0.00 0.00 0.00 -0.01 0.00 -0.01 16 6 0.02 -0.01 0.03 -0.04 0.00 -0.04 0.02 -0.01 0.02 17 1 -0.34 0.01 -0.39 0.49 -0.01 0.57 -0.26 0.01 -0.30 18 6 0.00 0.01 0.00 0.02 -0.02 0.00 0.05 -0.05 0.00 19 1 0.05 -0.06 0.00 -0.28 0.32 0.00 -0.59 0.68 0.01 20 3 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 6 and mass 12.00000 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 3 and mass 7.01600 Molecular mass: 114.10208 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 684.19069 936.064711174.25556 X 0.99899 -0.01410 0.04255 Y 0.01354 0.99982 0.01351 Z -0.04273 -0.01292 0.99900 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.12659 0.09253 0.07376 Rotational constants (GHZ): 2.63778 1.92801 1.53692 1 imaginary frequencies ignored. Zero-point vibrational energy 413820.5 (Joules/Mol) 98.90548 (Kcal/Mol) Warning -- explicit consideration of 11 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 83.50 272.54 346.51 390.70 450.46 (Kelvin) 495.05 538.31 691.58 826.81 851.76 864.80 985.83 1109.03 1144.13 1205.80 1244.39 1274.40 1330.61 1351.20 1423.33 1451.70 1478.09 1555.79 1606.91 1625.42 1655.84 1669.42 1686.05 1698.90 1776.44 1792.82 1845.91 1851.76 1865.40 1874.46 1892.04 1919.12 1920.17 1976.41 2085.38 2145.97 2275.15 3833.13 3836.29 3843.45 3858.70 3868.79 3933.88 3936.09 3953.52 3968.06 3983.08 3997.32 Zero-point correction= 0.157616 (Hartree/Particle) Thermal correction to Energy= 0.165597 Thermal correction to Enthalpy= 0.166542 Thermal correction to Gibbs Free Energy= 0.125427 Sum of electronic and zero-point Energies= 0.266235 Sum of electronic and thermal Energies= 0.274216 Sum of electronic and thermal Enthalpies= 0.275160 Sum of electronic and thermal Free Energies= 0.234046 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 103.914 31.859 86.533 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.111 Rotational 0.889 2.981 28.110 Vibrational 102.136 25.897 18.311 Vibration 1 0.596 1.974 4.523 Vibration 2 0.633 1.854 2.233 Vibration 3 0.658 1.778 1.797 Vibration 4 0.675 1.726 1.586 Vibration 5 0.701 1.649 1.346 Vibration 6 0.723 1.587 1.193 Vibration 7 0.745 1.525 1.063 Vibration 8 0.837 1.293 0.708 Vibration 9 0.931 1.086 0.495 Vibration 10 0.949 1.049 0.464 Vibration 11 0.959 1.030 0.448 Q Log10(Q) Ln(Q) Total Bot 0.203134D-57 -57.692217 -132.841238 Total V=0 0.639618D+15 14.805921 34.091892 Vib (Bot) 0.136590D-70 -70.864581 -163.171729 Vib (Bot) 1 0.355923D+01 0.551355 1.269543 Vib (Bot) 2 0.105677D+01 0.023982 0.055220 Vib (Bot) 3 0.813853D+00 -0.089454 -0.205976 Vib (Bot) 4 0.711124D+00 -0.148054 -0.340908 Vib (Bot) 5 0.602881D+00 -0.219768 -0.506035 Vib (Bot) 6 0.538268D+00 -0.269001 -0.619398 Vib (Bot) 7 0.485225D+00 -0.314057 -0.723143 Vib (Bot) 8 0.347742D+00 -0.458743 -1.056294 Vib (Bot) 9 0.266584D+00 -0.574166 -1.322066 Vib (Bot) 10 0.254300D+00 -0.594654 -1.369241 Vib (Bot) 11 0.248150D+00 -0.605285 -1.393721 Vib (V=0) 0.430087D+02 1.633556 3.761401 Vib (V=0) 1 0.409417D+01 0.612166 1.409565 Vib (V=0) 2 0.166909D+01 0.222480 0.512278 Vib (V=0) 3 0.145517D+01 0.162915 0.375125 Vib (V=0) 4 0.136931D+01 0.136501 0.314306 Vib (V=0) 5 0.128324D+01 0.108308 0.249389 Vib (V=0) 6 0.123467D+01 0.091549 0.210800 Vib (V=0) 7 0.119674D+01 0.077999 0.179599 Vib (V=0) 8 0.110904D+01 0.044946 0.103491 Vib (V=0) 9 0.106663D+01 0.028013 0.064502 Vib (V=0) 10 0.106095D+01 0.025696 0.059168 Vib (V=0) 11 0.105819D+01 0.024565 0.056562 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.479066D+08 7.680396 17.684764 Rotational 0.310434D+06 5.491969 12.645727 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000002175 -0.000025794 -0.000033020 2 6 0.000035721 -0.000016210 0.000010900 3 6 0.000038412 0.000030637 0.000030132 4 6 0.000005817 -0.000008424 0.000014040 5 6 0.000005474 -0.000006410 -0.000004049 6 6 0.000001568 0.000009965 -0.000014931 7 1 -0.000006484 -0.000009240 0.000007163 8 1 -0.000000502 0.000002305 0.000001147 9 1 -0.000001419 -0.000008501 0.000003634 10 1 -0.000006451 -0.000008637 0.000004142 11 1 0.000005666 0.000015118 -0.000009518 12 1 -0.000001594 -0.000000452 -0.000002040 13 1 0.000003438 0.000003625 0.000004159 14 1 -0.000000782 0.000003771 -0.000000471 15 1 0.000000448 -0.000002376 -0.000002028 16 6 -0.000048027 0.000018098 -0.000008720 17 1 0.000019551 0.000008194 -0.000013251 18 6 -0.000011416 -0.000002143 -0.000018265 19 1 -0.000022490 -0.000013482 0.000008912 20 3 -0.000019107 0.000009956 0.000022065 ------------------------------------------------------------------- Cartesian Forces: Max 0.000048027 RMS 0.000015170 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000044228 RMS 0.000008122 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 --- -0.06503 0.00041 0.00338 0.00387 0.00601 Eigenvalues --- 0.01080 0.01322 0.01381 0.01562 0.01670 Eigenvalues --- 0.01977 0.02221 0.02356 0.02678 0.02870 Eigenvalues --- 0.03084 0.03166 0.03213 0.04421 0.04648 Eigenvalues --- 0.04840 0.05234 0.06062 0.06227 0.06806 Eigenvalues --- 0.06973 0.07469 0.07784 0.08071 0.09294 Eigenvalues --- 0.10020 0.10269 0.11739 0.12572 0.15169 Eigenvalues --- 0.22398 0.24766 0.25022 0.25335 0.25399 Eigenvalues --- 0.25559 0.25678 0.26331 0.26602 0.27377 Eigenvalues --- 0.27889 0.32458 0.35028 0.36041 0.38044 Eigenvalues --- 0.38983 0.42940 0.46913 0.55165 Eigenvalue 1 is -6.50D-02 should be greater than 0.000000 Eigenvector: A11 D34 A42 A8 A40 1 -0.27770 -0.24700 0.23752 -0.22179 0.22116 D33 D1 D40 D27 D11 1 -0.21364 0.20611 -0.18961 0.18206 -0.16968 Angle between quadratic step and forces= 72.20 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00036775 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.73573 0.00004 0.00000 0.00010 0.00010 2.73582 R2 2.04414 0.00001 0.00000 0.00001 0.00001 2.04414 R3 2.60467 0.00003 0.00000 0.00003 0.00003 2.60470 R4 2.83896 0.00001 0.00000 0.00000 0.00000 2.83897 R5 2.07675 0.00001 0.00000 -0.00002 -0.00002 2.07673 R6 4.36383 0.00002 0.00000 0.00070 0.00070 4.36453 R7 2.84804 0.00000 0.00000 0.00000 0.00000 2.84804 R8 2.07772 0.00000 0.00000 0.00001 0.00001 2.07773 R9 2.66095 0.00004 0.00000 0.00001 0.00001 2.66096 R10 4.63730 0.00002 0.00000 0.00035 0.00035 4.63764 R11 2.88714 0.00002 0.00000 0.00009 0.00009 2.88724 R12 2.09148 0.00000 0.00000 -0.00001 -0.00001 2.09147 R13 2.09713 0.00000 0.00000 -0.00001 -0.00001 2.09711 R14 2.88531 0.00000 0.00000 0.00000 0.00000 2.88531 R15 2.09200 0.00000 0.00000 0.00002 0.00002 2.09203 R16 2.09860 0.00000 0.00000 -0.00002 -0.00002 2.09857 R17 2.08103 0.00000 0.00000 -0.00001 -0.00001 2.08102 R18 2.09432 0.00000 0.00000 -0.00001 -0.00001 2.09431 R19 4.44357 0.00001 0.00000 0.00038 0.00038 4.44396 R20 2.04683 0.00000 0.00000 -0.00004 -0.00004 2.04679 R21 2.68224 0.00001 0.00000 0.00008 0.00008 2.68232 R22 2.03530 0.00000 0.00000 0.00003 0.00003 2.03534 R23 4.48535 0.00001 0.00000 -0.00028 -0.00028 4.48507 A1 2.08208 0.00000 0.00000 0.00000 0.00000 2.08208 A2 2.07961 0.00000 0.00000 -0.00010 -0.00010 2.07951 A3 2.11884 0.00001 0.00000 0.00010 0.00010 2.11894 A4 2.09718 0.00000 0.00000 -0.00020 -0.00020 2.09697 A5 2.01179 -0.00001 0.00000 0.00005 0.00005 2.01183 A6 1.37881 0.00000 0.00000 -0.00009 -0.00009 1.37872 A7 1.89930 0.00001 0.00000 0.00016 0.00016 1.89946 A8 2.61672 -0.00001 0.00000 0.00026 0.00026 2.61698 A9 1.92227 0.00000 0.00000 -0.00014 -0.00014 1.92212 A10 2.15571 0.00000 0.00000 0.00024 0.00024 2.15595 A11 2.61270 0.00000 0.00000 -0.00008 -0.00008 2.61262 A12 2.04980 0.00000 0.00000 -0.00009 -0.00009 2.04971 A13 1.39703 0.00001 0.00000 0.00023 0.00023 1.39726 A14 1.94366 0.00000 0.00000 -0.00008 -0.00008 1.94358 A15 1.92522 0.00000 0.00000 0.00002 0.00002 1.92524 A16 1.90304 0.00000 0.00000 0.00001 0.00001 1.90305 A17 1.92118 0.00000 0.00000 0.00000 0.00000 1.92118 A18 1.91484 0.00000 0.00000 -0.00001 -0.00001 1.91483 A19 1.85367 0.00000 0.00000 0.00006 0.00006 1.85372 A20 1.97862 0.00000 0.00000 0.00000 0.00000 1.97863 A21 1.91847 0.00000 0.00000 -0.00008 -0.00008 1.91839 A22 1.87956 0.00000 0.00000 0.00005 0.00005 1.87961 A23 1.91087 0.00000 0.00000 -0.00010 -0.00010 1.91077 A24 1.91582 0.00000 0.00000 0.00010 0.00010 1.91592 A25 1.85634 0.00000 0.00000 0.00003 0.00003 1.85637 A26 1.85668 0.00000 0.00000 -0.00008 -0.00008 1.85660 A27 1.95460 0.00000 0.00000 0.00003 0.00003 1.95463 A28 1.91643 0.00000 0.00000 0.00000 0.00000 1.91643 A29 1.94781 0.00000 0.00000 -0.00003 -0.00003 1.94778 A30 1.91924 0.00000 0.00000 0.00007 0.00007 1.91931 A31 1.86959 0.00000 0.00000 0.00002 0.00002 1.86961 A32 2.13227 0.00001 0.00000 0.00011 0.00011 2.13239 A33 2.03624 -0.00001 0.00000 -0.00003 -0.00003 2.03620 A34 2.10235 0.00000 0.00000 0.00000 0.00000 2.10235 A35 2.04838 0.00001 0.00000 0.00015 0.00015 2.04853 A36 2.12575 0.00000 0.00000 0.00004 0.00004 2.12580 A37 2.10732 -0.00001 0.00000 -0.00021 -0.00021 2.10711 A38 1.47015 0.00001 0.00000 0.00010 0.00010 1.47025 A39 1.85066 -0.00001 0.00000 -0.00055 -0.00055 1.85011 A40 1.01653 0.00000 0.00000 -0.00008 -0.00008 1.01645 A41 1.24854 0.00001 0.00000 -0.00011 -0.00011 1.24842 A42 1.42151 0.00000 0.00000 -0.00019 -0.00019 1.42132 A43 1.72427 0.00001 0.00000 -0.00018 -0.00018 1.72409 D1 1.62130 0.00001 0.00000 -0.00005 -0.00005 1.62126 D2 -0.70666 0.00000 0.00000 -0.00013 -0.00013 -0.70679 D3 -1.95579 0.00000 0.00000 0.00007 0.00007 -1.95572 D4 -1.59747 0.00000 0.00000 -0.00010 -0.00010 -1.59757 D5 2.35775 -0.00001 0.00000 -0.00018 -0.00018 2.35756 D6 1.10862 -0.00001 0.00000 0.00002 0.00002 1.10863 D7 3.06789 0.00000 0.00000 -0.00064 -0.00064 3.06725 D8 -0.24117 0.00000 0.00000 -0.00012 -0.00012 -0.24129 D9 -0.15256 -0.00001 0.00000 -0.00070 -0.00070 -0.15326 D10 2.82156 0.00000 0.00000 -0.00018 -0.00018 2.82138 D11 0.98637 0.00000 0.00000 0.00040 0.00040 0.98677 D12 3.12495 0.00000 0.00000 0.00037 0.00037 3.12531 D13 -1.12905 0.00000 0.00000 0.00046 0.00046 -1.12860 D14 -2.92278 0.00000 0.00000 0.00044 0.00044 -2.92234 D15 -0.78421 0.00000 0.00000 0.00041 0.00041 -0.78380 D16 1.24498 0.00000 0.00000 0.00050 0.00050 1.24548 D17 -1.18253 0.00000 0.00000 0.00066 0.00066 -1.18186 D18 0.95605 0.00000 0.00000 0.00063 0.00063 0.95668 D19 2.98524 0.00000 0.00000 0.00072 0.00072 2.98595 D20 -1.67667 -0.00001 0.00000 -0.00016 -0.00016 -1.67683 D21 -1.07231 0.00000 0.00000 -0.00013 -0.00013 -1.07244 D22 0.64966 0.00000 0.00000 -0.00050 -0.00050 0.64916 D23 1.25402 0.00001 0.00000 -0.00046 -0.00046 1.25355 D24 2.45697 0.00000 0.00000 0.00086 0.00086 2.45782 D25 0.31210 0.00000 0.00000 0.00104 0.00104 0.31314 D26 -1.70326 0.00000 0.00000 0.00102 0.00102 -1.70224 D27 -1.27341 0.00001 0.00000 0.00083 0.00083 -1.27258 D28 2.86491 0.00001 0.00000 0.00102 0.00102 2.86592 D29 0.84955 0.00001 0.00000 0.00099 0.00099 0.85054 D30 0.62059 0.00000 0.00000 0.00070 0.00070 0.62128 D31 -1.52428 0.00000 0.00000 0.00088 0.00088 -1.52340 D32 2.74355 0.00000 0.00000 0.00086 0.00086 2.74441 D33 1.28246 -0.00001 0.00000 -0.00035 -0.00035 1.28211 D34 -1.92185 -0.00001 0.00000 -0.00067 -0.00067 -1.92252 D35 -2.48713 -0.00001 0.00000 -0.00039 -0.00039 -2.48752 D36 0.59174 -0.00001 0.00000 -0.00071 -0.00071 0.59104 D37 -0.31369 0.00000 0.00000 -0.00014 -0.00014 -0.31383 D38 -0.04507 0.00000 0.00000 -0.00006 -0.00006 -0.04512 D39 -2.28770 0.00000 0.00000 -0.00022 -0.00022 -2.28792 D40 -2.01908 0.00000 0.00000 -0.00013 -0.00013 -2.01921 D41 0.96375 0.00000 0.00000 0.00004 0.00004 0.96379 D42 3.09613 0.00000 0.00000 -0.00003 -0.00003 3.09610 D43 -1.11237 0.00000 0.00000 0.00001 0.00001 -1.11236 D44 -1.17715 0.00000 0.00000 0.00006 0.00006 -1.17708 D45 0.95523 0.00000 0.00000 -0.00001 -0.00001 0.95523 D46 3.02992 0.00000 0.00000 0.00003 0.00003 3.02995 D47 3.07227 0.00000 0.00000 0.00000 0.00000 3.07227 D48 -1.07854 0.00000 0.00000 -0.00007 -0.00007 -1.07861 D49 0.99615 0.00000 0.00000 -0.00003 -0.00003 0.99611 D50 -0.80812 0.00000 0.00000 -0.00058 -0.00058 -0.80870 D51 -2.94479 0.00000 0.00000 -0.00054 -0.00054 -2.94534 D52 1.26616 0.00000 0.00000 -0.00059 -0.00059 1.26557 D53 1.34094 0.00000 0.00000 -0.00075 -0.00075 1.34019 D54 -0.79574 0.00000 0.00000 -0.00072 -0.00072 -0.79646 D55 -2.86796 0.00000 0.00000 -0.00077 -0.00077 -2.86873 D56 -2.91066 0.00000 0.00000 -0.00071 -0.00071 -2.91137 D57 1.23585 0.00000 0.00000 -0.00068 -0.00068 1.23517 D58 -0.83638 0.00000 0.00000 -0.00073 -0.00073 -0.83710 D59 0.47348 0.00000 0.00000 0.00016 0.00016 0.47364 D60 -2.60609 0.00000 0.00000 0.00047 0.00047 -2.60562 D61 -0.76922 0.00000 0.00000 -0.00012 -0.00012 -0.76934 D62 -2.83253 0.00001 0.00000 0.00068 0.00068 -2.83185 D63 0.37108 0.00001 0.00000 0.00099 0.00099 0.37207 D64 2.20796 0.00001 0.00000 0.00040 0.00040 2.20836 D65 1.04574 0.00000 0.00000 0.00004 0.00004 1.04578 D66 1.04845 0.00000 0.00000 0.00016 0.00016 1.04860 D67 -3.13666 -0.00001 0.00000 -0.00018 -0.00018 -3.13684 D68 -3.13395 -0.00001 0.00000 -0.00006 -0.00006 -3.13401 Item Value Threshold Converged? Maximum Force 0.000044 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.001431 0.001800 YES RMS Displacement 0.000368 0.001200 YES Predicted change in Energy=-7.011009D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4477 -DE/DX = 0.0 ! ! R2 R(1,7) 1.0817 -DE/DX = 0.0 ! ! R3 R(1,16) 1.3783 -DE/DX = 0.0 ! ! R4 R(2,4) 1.5023 -DE/DX = 0.0 ! ! R5 R(2,10) 1.099 -DE/DX = 0.0 ! ! R6 R(2,20) 2.3092 -DE/DX = 0.0 ! ! R7 R(3,5) 1.5071 -DE/DX = 0.0 ! ! R8 R(3,11) 1.0995 -DE/DX = 0.0 ! ! R9 R(3,18) 1.4081 -DE/DX = 0.0 ! ! R10 R(3,20) 2.454 -DE/DX = 0.0 ! ! R11 R(4,6) 1.5278 -DE/DX = 0.0 ! ! R12 R(4,8) 1.1068 -DE/DX = 0.0 ! ! R13 R(4,12) 1.1098 -DE/DX = 0.0 ! ! R14 R(5,6) 1.5268 -DE/DX = 0.0 ! ! R15 R(5,9) 1.107 -DE/DX = 0.0 ! ! R16 R(5,13) 1.1105 -DE/DX = 0.0 ! ! R17 R(6,14) 1.1012 -DE/DX = 0.0 ! ! R18 R(6,15) 1.1083 -DE/DX = 0.0 ! ! R19 R(10,20) 2.3514 -DE/DX = 0.0 ! ! R20 R(16,17) 1.0831 -DE/DX = 0.0 ! ! R21 R(16,18) 1.4194 -DE/DX = 0.0 ! ! R22 R(18,19) 1.077 -DE/DX = 0.0 ! ! R23 R(18,20) 2.3735 -DE/DX = 0.0 ! ! A1 A(2,1,7) 119.2946 -DE/DX = 0.0 ! ! A2 A(2,1,16) 119.1527 -DE/DX = 0.0 ! ! A3 A(7,1,16) 121.4004 -DE/DX = 0.0 ! ! A4 A(1,2,4) 120.1594 -DE/DX = 0.0 ! ! A5 A(1,2,10) 115.2668 -DE/DX = 0.0 ! ! A6 A(1,2,20) 78.9998 -DE/DX = 0.0 ! ! A7 A(4,2,10) 108.8217 -DE/DX = 0.0 ! ! A8 A(4,2,20) 149.9268 -DE/DX = 0.0 ! ! A9 A(5,3,11) 110.1377 -DE/DX = 0.0 ! ! A10 A(5,3,18) 123.5133 -DE/DX = 0.0 ! ! A11 A(5,3,20) 149.6965 -DE/DX = 0.0 ! ! A12 A(11,3,18) 117.4447 -DE/DX = 0.0 ! ! A13 A(11,3,20) 80.0438 -DE/DX = 0.0 ! ! A14 A(2,4,6) 111.3636 -DE/DX = 0.0 ! ! A15 A(2,4,8) 110.3069 -DE/DX = 0.0 ! ! A16 A(2,4,12) 109.036 -DE/DX = 0.0 ! ! A17 A(6,4,8) 110.0755 -DE/DX = 0.0 ! ! A18 A(6,4,12) 109.7123 -DE/DX = 0.0 ! ! A19 A(8,4,12) 106.2073 -DE/DX = 0.0 ! ! A20 A(3,5,6) 113.3668 -DE/DX = 0.0 ! ! A21 A(3,5,9) 109.9204 -DE/DX = 0.0 ! ! A22 A(3,5,13) 107.6908 -DE/DX = 0.0 ! ! A23 A(6,5,9) 109.4846 -DE/DX = 0.0 ! ! A24 A(6,5,13) 109.7683 -DE/DX = 0.0 ! ! A25 A(9,5,13) 106.3602 -DE/DX = 0.0 ! ! A26 A(4,6,5) 106.3797 -DE/DX = 0.0 ! ! A27 A(4,6,14) 111.9905 -DE/DX = 0.0 ! ! A28 A(4,6,15) 109.8035 -DE/DX = 0.0 ! ! A29 A(5,6,14) 111.6013 -DE/DX = 0.0 ! ! A30 A(5,6,15) 109.9645 -DE/DX = 0.0 ! ! A31 A(14,6,15) 107.1195 -DE/DX = 0.0 ! ! A32 A(1,16,17) 122.1703 -DE/DX = 0.0 ! ! A33 A(1,16,18) 116.6678 -DE/DX = 0.0 ! ! A34 A(17,16,18) 120.4559 -DE/DX = 0.0 ! ! A35 A(3,18,16) 117.3635 -DE/DX = 0.0 ! ! A36 A(3,18,19) 121.7968 -DE/DX = 0.0 ! ! A37 A(16,18,19) 120.7408 -DE/DX = 0.0 ! ! A38 A(16,18,20) 84.2333 -DE/DX = 0.0 ! ! A39 A(19,18,20) 106.0349 -DE/DX = 0.0 ! ! A40 A(2,20,3) 58.2429 -DE/DX = 0.0 ! ! A41 A(2,20,18) 71.5358 -DE/DX = 0.0 ! ! A42 A(3,20,10) 81.4467 -DE/DX = 0.0 ! ! A43 A(10,20,18) 98.7931 -DE/DX = 0.0 ! ! D1 D(7,1,2,4) 92.8938 -DE/DX = 0.0 ! ! D2 D(7,1,2,10) -40.4888 -DE/DX = 0.0 ! ! D3 D(7,1,2,20) -112.0587 -DE/DX = 0.0 ! ! D4 D(16,1,2,4) -91.5284 -DE/DX = 0.0 ! ! D5 D(16,1,2,10) 135.089 -DE/DX = 0.0 ! ! D6 D(16,1,2,20) 63.519 -DE/DX = 0.0 ! ! D7 D(2,1,16,17) 175.7773 -DE/DX = 0.0 ! ! D8 D(2,1,16,18) -13.8177 -DE/DX = 0.0 ! ! D9 D(7,1,16,17) -8.7413 -DE/DX = 0.0 ! ! D10 D(7,1,16,18) 161.6637 -DE/DX = 0.0 ! ! D11 D(1,2,4,6) 56.515 -DE/DX = 0.0 ! ! D12 D(1,2,4,8) 179.0463 -DE/DX = 0.0 ! ! D13 D(1,2,4,12) -64.6899 -DE/DX = 0.0 ! ! D14 D(10,2,4,6) -167.463 -DE/DX = 0.0 ! ! D15 D(10,2,4,8) -44.9317 -DE/DX = 0.0 ! ! D16 D(10,2,4,12) 71.3321 -DE/DX = 0.0 ! ! D17 D(20,2,4,6) -67.7537 -DE/DX = 0.0 ! ! D18 D(20,2,4,8) 54.7776 -DE/DX = 0.0 ! ! D19 D(20,2,4,12) 171.0414 -DE/DX = 0.0 ! ! D20 D(1,2,20,3) -96.0658 -DE/DX = 0.0 ! ! D21 D(1,2,20,18) -61.4386 -DE/DX = 0.0 ! ! D22 D(4,2,20,3) 37.2227 -DE/DX = 0.0 ! ! D23 D(4,2,20,18) 71.8499 -DE/DX = 0.0 ! ! D24 D(11,3,5,6) 140.7737 -DE/DX = 0.0 ! ! D25 D(11,3,5,9) 17.882 -DE/DX = 0.0 ! ! D26 D(11,3,5,13) -97.5896 -DE/DX = 0.0 ! ! D27 D(18,3,5,6) -72.9612 -DE/DX = 0.0 ! ! D28 D(18,3,5,9) 164.1471 -DE/DX = 0.0 ! ! D29 D(18,3,5,13) 48.6755 -DE/DX = 0.0 ! ! D30 D(20,3,5,6) 35.5569 -DE/DX = 0.0 ! ! D31 D(20,3,5,9) -87.3348 -DE/DX = 0.0 ! ! D32 D(20,3,5,13) 157.1936 -DE/DX = 0.0 ! ! D33 D(5,3,18,16) 73.4793 -DE/DX = 0.0 ! ! D34 D(5,3,18,19) -110.114 -DE/DX = 0.0 ! ! D35 D(11,3,18,16) -142.5022 -DE/DX = 0.0 ! ! D36 D(11,3,18,19) 33.9045 -DE/DX = 0.0 ! ! D37 D(5,3,20,2) -17.9729 -DE/DX = 0.0 ! ! D38 D(5,3,20,10) -2.5822 -DE/DX = 0.0 ! ! D39 D(11,3,20,2) -131.0757 -DE/DX = 0.0 ! ! D40 D(11,3,20,10) -115.6849 -DE/DX = 0.0 ! ! D41 D(2,4,6,5) 55.219 -DE/DX = 0.0 ! ! D42 D(2,4,6,14) 177.3952 -DE/DX = 0.0 ! ! D43 D(2,4,6,15) -63.7341 -DE/DX = 0.0 ! ! D44 D(8,4,6,5) -67.4455 -DE/DX = 0.0 ! ! D45 D(8,4,6,14) 54.7308 -DE/DX = 0.0 ! ! D46 D(8,4,6,15) 173.6015 -DE/DX = 0.0 ! ! D47 D(12,4,6,5) 176.0281 -DE/DX = 0.0 ! ! D48 D(12,4,6,14) -61.7956 -DE/DX = 0.0 ! ! D49 D(12,4,6,15) 57.075 -DE/DX = 0.0 ! ! D50 D(3,5,6,4) -46.3017 -DE/DX = 0.0 ! ! D51 D(3,5,6,14) -168.7242 -DE/DX = 0.0 ! ! D52 D(3,5,6,15) 72.5459 -DE/DX = 0.0 ! ! D53 D(9,5,6,4) 76.8302 -DE/DX = 0.0 ! ! D54 D(9,5,6,14) -45.5923 -DE/DX = 0.0 ! ! D55 D(9,5,6,15) -164.3222 -DE/DX = 0.0 ! ! D56 D(13,5,6,4) -166.7684 -DE/DX = 0.0 ! ! D57 D(13,5,6,14) 70.8091 -DE/DX = 0.0 ! ! D58 D(13,5,6,15) -47.9208 -DE/DX = 0.0 ! ! D59 D(1,16,18,3) 27.1285 -DE/DX = 0.0 ! ! D60 D(1,16,18,19) -149.3182 -DE/DX = 0.0 ! ! D61 D(1,16,18,20) -44.0728 -DE/DX = 0.0 ! ! D62 D(17,16,18,3) -162.2919 -DE/DX = 0.0 ! ! D63 D(17,16,18,19) 21.2614 -DE/DX = 0.0 ! ! D64 D(17,16,18,20) 126.5068 -DE/DX = 0.0 ! ! D65 D(16,18,20,2) 59.9163 -DE/DX = 0.0 ! ! D66 D(16,18,20,10) 60.0716 -DE/DX = 0.0 ! ! D67 D(19,18,20,2) -179.7174 -DE/DX = 0.0 ! ! D68 D(19,18,20,10) -179.562 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-294|Freq|RPM6|ZDO|C8H11Li1|KSG115|19-Dec-20 17|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||T itle Card Required||0,1|C,-1.00058648,-1.22185061,-0.44056884|C,0.0173 2252,-1.15828561,0.58686116|C,-0.10228748,1.16013239,0.59328316|C,1.47 038652,-1.11343261,0.20799116|C,1.27383252,1.31527939,-0.00138384|C,1. 76723152,0.06242839,-0.72122184|H,-1.37140248,-2.18674661,-0.75926784| H,2.10195152,-1.05000661,1.11465216|H,1.99668552,1.59602539,0.78868216 |H,-0.11062748,-1.86541761,1.41832216|H,-0.14920148,1.65606239,1.57344 316|H,1.74320552,-2.06502861,-0.29358884|H,1.24021652,2.16805239,-0.71 196284|H,2.83800752,0.13227639,-0.96876784|H,1.21935652,-0.06591261,-1 .67600884|C,-1.54039048,-0.04952861,-0.92437584|H,-2.25481048,-0.03637 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YOU DON'T NEED THEM BUT THEY COME WITH THE TOMATO. Job cpu time: 0 days 0 hours 0 minutes 45.0 seconds. File lengths (MBytes): RWF= 22 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Dec 19 12:54:43 2017.