Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5616. 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 13-Feb-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas1.cc.ic.ac.uk\ams1015\3rd Year Comp Labs\Further Work\fwprod_GS_PM6. chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt freq pm6 geom=connectivity integral=grid=ultrafine pop=full gfpr int ---------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,24=100,25=1,41=3900000,71=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=3,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.21407 1.31356 -0.06019 C 0.00335 0.68775 0.66634 C -0.15277 -0.87945 0.52871 C 1.34315 0.98612 0.01926 C 0.93699 -1.26408 -0.449 C 1.69242 -0.18368 -0.76271 H -0.87922 2.02039 -0.83665 H -0.00684 -1.39191 1.49889 H 0.99992 -2.25396 -0.84132 H -1.83212 1.88953 0.64472 H -0.03296 0.99681 1.72912 H 1.50598 1.97012 -0.37093 H 2.49296 -0.16966 -1.48789 C -2.02438 0.16456 -0.68792 H -1.81344 0.10665 -1.77093 H -3.10735 0.32598 -0.58182 C -1.57565 -1.13712 -0.00072 H -2.2549 -1.39335 0.8284 H -1.59595 -1.98658 -0.70152 Li 2.63205 0.51783 1.54783 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5497 estimate D2E/DX2 ! ! R2 R(1,7) 1.1021 estimate D2E/DX2 ! ! R3 R(1,10) 1.1003 estimate D2E/DX2 ! ! R4 R(1,14) 1.5398 estimate D2E/DX2 ! ! R5 R(2,3) 1.581 estimate D2E/DX2 ! ! R6 R(2,4) 1.5175 estimate D2E/DX2 ! ! R7 R(2,11) 1.1074 estimate D2E/DX2 ! ! R8 R(3,5) 1.5137 estimate D2E/DX2 ! ! R9 R(3,8) 1.1069 estimate D2E/DX2 ! ! R10 R(3,17) 1.5399 estimate D2E/DX2 ! ! R11 R(4,6) 1.4498 estimate D2E/DX2 ! ! R12 R(4,12) 1.071 estimate D2E/DX2 ! ! R13 R(4,20) 2.0536 estimate D2E/DX2 ! ! R14 R(5,6) 1.3551 estimate D2E/DX2 ! ! R15 R(5,9) 1.0666 estimate D2E/DX2 ! ! R16 R(6,13) 1.0803 estimate D2E/DX2 ! ! R17 R(14,15) 1.1049 estimate D2E/DX2 ! ! R18 R(14,16) 1.1001 estimate D2E/DX2 ! ! R19 R(14,17) 1.5388 estimate D2E/DX2 ! ! R20 R(17,18) 1.102 estimate D2E/DX2 ! ! R21 R(17,19) 1.1014 estimate D2E/DX2 ! ! A1 A(2,1,7) 110.5243 estimate D2E/DX2 ! ! A2 A(2,1,10) 110.6285 estimate D2E/DX2 ! ! A3 A(2,1,14) 107.6498 estimate D2E/DX2 ! ! A4 A(7,1,10) 106.637 estimate D2E/DX2 ! ! A5 A(7,1,14) 110.5644 estimate D2E/DX2 ! ! A6 A(10,1,14) 110.8676 estimate D2E/DX2 ! ! A7 A(1,2,3) 106.3749 estimate D2E/DX2 ! ! A8 A(1,2,4) 114.4737 estimate D2E/DX2 ! ! A9 A(1,2,11) 108.1479 estimate D2E/DX2 ! ! A10 A(3,2,4) 104.18 estimate D2E/DX2 ! ! A11 A(3,2,11) 110.9142 estimate D2E/DX2 ! ! A12 A(4,2,11) 112.5387 estimate D2E/DX2 ! ! A13 A(2,3,5) 103.7107 estimate D2E/DX2 ! ! A14 A(2,3,8) 111.6927 estimate D2E/DX2 ! ! A15 A(2,3,17) 106.6814 estimate D2E/DX2 ! ! A16 A(5,3,8) 110.7058 estimate D2E/DX2 ! ! A17 A(5,3,17) 113.6172 estimate D2E/DX2 ! ! A18 A(8,3,17) 110.2247 estimate D2E/DX2 ! ! A19 A(2,4,6) 106.502 estimate D2E/DX2 ! ! A20 A(2,4,12) 118.0492 estimate D2E/DX2 ! ! A21 A(2,4,20) 101.064 estimate D2E/DX2 ! ! A22 A(6,4,12) 120.5446 estimate D2E/DX2 ! ! A23 A(6,4,20) 93.8003 estimate D2E/DX2 ! ! A24 A(12,4,20) 112.6611 estimate D2E/DX2 ! ! A25 A(3,5,6) 110.3813 estimate D2E/DX2 ! ! A26 A(3,5,9) 121.0535 estimate D2E/DX2 ! ! A27 A(6,5,9) 128.4517 estimate D2E/DX2 ! ! A28 A(4,6,5) 112.59 estimate D2E/DX2 ! ! A29 A(4,6,13) 122.0149 estimate D2E/DX2 ! ! A30 A(5,6,13) 125.3713 estimate D2E/DX2 ! ! A31 A(1,14,15) 109.7702 estimate D2E/DX2 ! ! A32 A(1,14,16) 111.6698 estimate D2E/DX2 ! ! A33 A(1,14,17) 107.1999 estimate D2E/DX2 ! ! A34 A(15,14,16) 106.8688 estimate D2E/DX2 ! ! A35 A(15,14,17) 109.7386 estimate D2E/DX2 ! ! A36 A(16,14,17) 111.6005 estimate D2E/DX2 ! ! A37 A(3,17,14) 106.3463 estimate D2E/DX2 ! ! A38 A(3,17,18) 110.4728 estimate D2E/DX2 ! ! A39 A(3,17,19) 111.398 estimate D2E/DX2 ! ! A40 A(14,17,18) 110.6664 estimate D2E/DX2 ! ! A41 A(14,17,19) 111.2765 estimate D2E/DX2 ! ! A42 A(18,17,19) 106.7395 estimate D2E/DX2 ! ! D1 D(7,1,2,3) -124.2415 estimate D2E/DX2 ! ! D2 D(7,1,2,4) -9.7676 estimate D2E/DX2 ! ! D3 D(7,1,2,11) 116.5591 estimate D2E/DX2 ! ! D4 D(10,1,2,3) 117.881 estimate D2E/DX2 ! ! D5 D(10,1,2,4) -127.6451 estimate D2E/DX2 ! ! D6 D(10,1,2,11) -1.3185 estimate D2E/DX2 ! ! D7 D(14,1,2,3) -3.397 estimate D2E/DX2 ! ! D8 D(14,1,2,4) 111.0769 estimate D2E/DX2 ! ! D9 D(14,1,2,11) -122.5964 estimate D2E/DX2 ! ! D10 D(2,1,14,15) -101.9602 estimate D2E/DX2 ! ! D11 D(2,1,14,16) 139.7051 estimate D2E/DX2 ! ! D12 D(2,1,14,17) 17.18 estimate D2E/DX2 ! ! D13 D(7,1,14,15) 18.8592 estimate D2E/DX2 ! ! D14 D(7,1,14,16) -99.4756 estimate D2E/DX2 ! ! D15 D(7,1,14,17) 137.9993 estimate D2E/DX2 ! ! D16 D(10,1,14,15) 136.9115 estimate D2E/DX2 ! ! D17 D(10,1,14,16) 18.5767 estimate D2E/DX2 ! ! D18 D(10,1,14,17) -103.9484 estimate D2E/DX2 ! ! D19 D(1,2,3,5) 108.6795 estimate D2E/DX2 ! ! D20 D(1,2,3,8) -132.0633 estimate D2E/DX2 ! ! D21 D(1,2,3,17) -11.559 estimate D2E/DX2 ! ! D22 D(4,2,3,5) -12.6261 estimate D2E/DX2 ! ! D23 D(4,2,3,8) 106.6311 estimate D2E/DX2 ! ! D24 D(4,2,3,17) -132.8646 estimate D2E/DX2 ! ! D25 D(11,2,3,5) -133.9446 estimate D2E/DX2 ! ! D26 D(11,2,3,8) -14.6873 estimate D2E/DX2 ! ! D27 D(11,2,3,17) 105.817 estimate D2E/DX2 ! ! D28 D(1,2,4,6) -99.5345 estimate D2E/DX2 ! ! D29 D(1,2,4,12) 39.7914 estimate D2E/DX2 ! ! D30 D(1,2,4,20) 163.0904 estimate D2E/DX2 ! ! D31 D(3,2,4,6) 16.2186 estimate D2E/DX2 ! ! D32 D(3,2,4,12) 155.5445 estimate D2E/DX2 ! ! D33 D(3,2,4,20) -81.1565 estimate D2E/DX2 ! ! D34 D(11,2,4,6) 136.45 estimate D2E/DX2 ! ! D35 D(11,2,4,12) -84.2242 estimate D2E/DX2 ! ! D36 D(11,2,4,20) 39.0749 estimate D2E/DX2 ! ! D37 D(2,3,5,6) 4.5824 estimate D2E/DX2 ! ! D38 D(2,3,5,9) -171.8571 estimate D2E/DX2 ! ! D39 D(8,3,5,6) -115.3488 estimate D2E/DX2 ! ! D40 D(8,3,5,9) 68.2117 estimate D2E/DX2 ! ! D41 D(17,3,5,6) 119.9964 estimate D2E/DX2 ! ! D42 D(17,3,5,9) -56.4431 estimate D2E/DX2 ! ! D43 D(2,3,17,14) 22.1026 estimate D2E/DX2 ! ! D44 D(2,3,17,18) -98.0359 estimate D2E/DX2 ! ! D45 D(2,3,17,19) 143.5073 estimate D2E/DX2 ! ! D46 D(5,3,17,14) -91.543 estimate D2E/DX2 ! ! D47 D(5,3,17,18) 148.3186 estimate D2E/DX2 ! ! D48 D(5,3,17,19) 29.8618 estimate D2E/DX2 ! ! D49 D(8,3,17,14) 143.5437 estimate D2E/DX2 ! ! D50 D(8,3,17,18) 23.4053 estimate D2E/DX2 ! ! D51 D(8,3,17,19) -95.0515 estimate D2E/DX2 ! ! D52 D(2,4,6,5) -14.5722 estimate D2E/DX2 ! ! D53 D(2,4,6,13) 167.1138 estimate D2E/DX2 ! ! D54 D(12,4,6,5) -152.6683 estimate D2E/DX2 ! ! D55 D(12,4,6,13) 29.0177 estimate D2E/DX2 ! ! D56 D(20,4,6,5) 88.1526 estimate D2E/DX2 ! ! D57 D(20,4,6,13) -90.1613 estimate D2E/DX2 ! ! D58 D(3,5,6,4) 6.0822 estimate D2E/DX2 ! ! D59 D(3,5,6,13) -175.671 estimate D2E/DX2 ! ! D60 D(9,5,6,4) -177.8132 estimate D2E/DX2 ! ! D61 D(9,5,6,13) 0.4335 estimate D2E/DX2 ! ! D62 D(1,14,17,3) -24.4411 estimate D2E/DX2 ! ! D63 D(1,14,17,18) 95.5718 estimate D2E/DX2 ! ! D64 D(1,14,17,19) -145.9235 estimate D2E/DX2 ! ! D65 D(15,14,17,3) 94.7194 estimate D2E/DX2 ! ! D66 D(15,14,17,18) -145.2677 estimate D2E/DX2 ! ! D67 D(15,14,17,19) -26.763 estimate D2E/DX2 ! ! D68 D(16,14,17,3) -147.0092 estimate D2E/DX2 ! ! D69 D(16,14,17,18) -26.9963 estimate D2E/DX2 ! ! D70 D(16,14,17,19) 91.5084 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 -1.214074 1.313562 -0.060192 2 6 0 0.003348 0.687748 0.666344 3 6 0 -0.152769 -0.879448 0.528709 4 6 0 1.343152 0.986117 0.019256 5 6 0 0.936989 -1.264077 -0.449001 6 6 0 1.692419 -0.183676 -0.762713 7 1 0 -0.879220 2.020391 -0.836654 8 1 0 -0.006837 -1.391911 1.498886 9 1 0 0.999921 -2.253957 -0.841319 10 1 0 -1.832118 1.889529 0.644719 11 1 0 -0.032959 0.996807 1.729124 12 1 0 1.505975 1.970119 -0.370929 13 1 0 2.492964 -0.169657 -1.487893 14 6 0 -2.024378 0.164558 -0.687920 15 1 0 -1.813436 0.106651 -1.770929 16 1 0 -3.107354 0.325984 -0.581822 17 6 0 -1.575647 -1.137119 -0.000720 18 1 0 -2.254898 -1.393352 0.828403 19 1 0 -1.595952 -1.986575 -0.701519 20 3 0 2.632051 0.517832 1.547828 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.549714 0.000000 3 C 2.506485 1.580955 0.000000 4 C 2.579329 1.517505 2.444924 0.000000 5 C 3.379714 2.434194 1.513747 2.334011 0.000000 6 C 3.344093 2.377929 2.357242 1.449786 1.355122 7 H 1.102101 2.194053 3.286490 2.596390 3.773145 8 H 3.347795 2.240136 1.106869 3.109147 2.168274 9 H 4.270729 3.452511 2.257199 3.369937 1.066647 10 H 1.100280 2.194010 3.240510 3.360014 4.336981 11 H 2.167261 1.107401 2.230624 2.194868 3.285822 12 H 2.815367 2.231210 3.417720 1.070988 3.284793 13 H 4.240330 3.402068 3.401528 2.220221 2.167512 14 C 1.539755 2.493879 2.464357 3.537699 3.296631 15 H 2.177726 3.094944 3.003089 3.733935 3.345329 16 H 2.198162 3.371240 3.378745 4.539171 4.347717 17 C 2.477924 2.503665 1.539893 3.609421 2.555467 18 H 3.033199 3.075210 2.184688 4.388913 3.440438 19 H 3.383495 3.403059 2.195898 4.242022 2.646046 20 Li 4.244007 2.777763 3.278142 2.053554 3.167927 6 7 8 9 10 6 C 0.000000 7 H 3.387729 0.000000 8 H 3.076058 4.226062 0.000000 9 H 2.184444 4.669180 2.689469 0.000000 10 H 4.324512 1.766240 3.850857 5.234236 0.000000 11 H 3.252648 2.889135 2.399930 4.271005 2.282512 12 H 2.197064 2.430758 4.133770 4.280207 3.490115 13 H 1.080257 4.073334 4.082127 2.644152 5.243531 14 C 3.733824 2.185778 3.357855 3.875452 2.188245 15 H 3.659482 2.325517 4.025069 3.788354 3.002392 16 H 4.830144 2.810789 4.110196 4.857277 2.361208 17 C 3.488544 3.339710 2.185155 2.930441 3.105313 18 H 4.424509 4.039622 2.345917 3.757986 3.315085 19 H 3.750676 4.072805 2.778614 2.613349 4.110026 20 Li 2.591066 4.502495 3.257797 4.006830 4.756676 11 12 13 14 15 11 H 0.000000 12 H 2.779546 0.000000 13 H 4.253249 2.607757 0.000000 14 C 3.240446 3.977930 4.599786 0.000000 15 H 4.026518 4.055984 4.324527 1.104879 0.000000 16 H 3.904149 4.902087 5.694751 1.100069 1.770962 17 C 3.150538 4.391853 4.438610 1.538820 2.176499 18 H 3.385435 5.186087 5.422624 2.186197 3.033385 19 H 4.153497 5.038518 4.542996 2.193424 2.360621 20 Li 2.713773 2.656843 3.115700 5.177422 5.562874 16 17 18 19 20 16 H 0.000000 17 C 2.196469 0.000000 18 H 2.381498 1.102035 0.000000 19 H 2.765247 1.101411 1.768272 0.000000 20 Li 6.124784 4.779287 5.296458 5.404408 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 1.067020 -1.369465 -0.146930 2 6 0 -0.174938 -0.781323 0.569481 3 6 0 0.075902 0.774876 0.690895 4 6 0 -1.466140 -0.889223 -0.220440 5 6 0 -0.900979 1.373996 -0.298138 6 6 0 -1.682059 0.405748 -0.835507 7 1 0 0.765119 -1.927225 -1.048255 8 1 0 -0.127905 1.143506 1.714483 9 1 0 -0.876173 2.413731 -0.534931 10 1 0 1.588692 -2.084892 0.506246 11 1 0 -0.249384 -1.249020 1.570508 12 1 0 -1.645883 -1.790072 -0.771057 13 1 0 -2.414846 0.554402 -1.615173 14 6 0 1.989702 -0.195043 -0.521409 15 1 0 1.878879 0.039552 -1.595393 16 1 0 3.048901 -0.441966 -0.356242 17 6 0 1.551760 1.014771 0.322702 18 1 0 2.167581 1.097352 1.232881 19 1 0 1.679206 1.957070 -0.233120 20 3 0 -2.858599 -0.572818 1.255374 --------------------------------------------------------------------- Rotational constants (GHZ): 3.1247112 1.6858038 1.3960787 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 2.016376059645 -2.587914445054 -0.277656536148 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 -0.330583970624 -1.476487214530 1.076163117691 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 0.143434790026 1.464303790491 1.305602860873 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 -2.770603108999 -1.680388844974 -0.416571409609 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C5 Shell 5 SP 6 bf 17 - 20 -1.702604451932 2.596476268665 -0.563398341461 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C6 Shell 6 SP 6 bf 21 - 24 -3.178631553578 0.766752221599 -1.578878706566 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H7 Shell 7 S 6 bf 25 - 25 1.445865688209 -3.641927018154 -1.980915064139 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H8 Shell 8 S 6 bf 26 - 26 -0.241704879446 2.160913655348 3.239903872527 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H9 Shell 9 S 6 bf 27 - 27 -1.655727904077 4.561291348831 -1.010873793080 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H10 Shell 10 S 6 bf 28 - 28 3.002193094202 -3.939875809962 0.956666395216 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H11 Shell 11 S 6 bf 29 - 29 -0.471266828687 -2.360304817139 2.967830031971 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H12 Shell 12 S 6 bf 30 - 30 -3.110268625284 -3.382746666850 -1.457086801958 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H13 Shell 13 S 6 bf 31 - 31 -4.563397716459 1.047668183230 -3.052235551879 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C14 Shell 14 SP 6 bf 32 - 35 3.759992509858 -0.368577668734 -0.985320260371 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H15 Shell 15 S 6 bf 36 - 36 3.550566569997 0.074741711485 -3.014856059624 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H16 Shell 16 S 6 bf 37 - 37 5.761587247186 -0.835193860122 -0.673199013898 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C17 Shell 17 SP 6 bf 38 - 41 2.932401081900 1.917639497023 0.609817652306 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H18 Shell 18 S 6 bf 42 - 42 4.096135303792 2.073694585254 2.329807259078 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H19 Shell 19 S 6 bf 43 - 43 3.173239337606 3.698325701216 -0.440533455826 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom Li20 Shell 20 SP 6 bf 44 - 47 -5.401969808274 -1.082469546684 2.372313973774 0.2627953292D+01 -0.9737395526D-02 -0.8104943356D-02 0.7567167520D+00 -0.7265876782D-01 -0.1715478915D-01 0.2976356444D+00 -0.1716155198D+00 0.7369785762D-01 0.1360296055D+00 0.1289776243D+00 0.3965149986D+00 0.6769731086D-01 0.7288614510D+00 0.4978084880D+00 0.3476677041D-01 0.3013317422D+00 0.1174825823D+00 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 222.5723652783 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=903779. 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) = 0.301879773392E-01 A.U. after 15 cycles NFock= 14 Conv=0.91D-08 -V/T= 1.0011 ********************************************************************** 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 -- -1.06468 -0.96492 -0.88998 -0.83996 -0.76642 Alpha occ. eigenvalues -- -0.68860 -0.63946 -0.63270 -0.57772 -0.54272 Alpha occ. eigenvalues -- -0.51996 -0.47928 -0.43430 -0.42674 -0.41878 Alpha occ. eigenvalues -- -0.40332 -0.39995 -0.38226 -0.37539 -0.36888 Alpha occ. eigenvalues -- -0.34624 -0.24754 Alpha virt. eigenvalues -- 0.09336 0.11348 0.17398 0.17902 0.19603 Alpha virt. eigenvalues -- 0.20216 0.22110 0.22280 0.22317 0.22455 Alpha virt. eigenvalues -- 0.23061 0.23585 0.23648 0.24767 0.25047 Alpha virt. eigenvalues -- 0.25380 0.26153 0.26422 0.26750 0.27060 Alpha virt. eigenvalues -- 0.27312 0.27905 0.28320 0.29039 0.31375 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.06468 -0.96492 -0.88998 -0.83996 -0.76642 1 1 C 1S 0.29861 -0.26628 0.42018 0.06542 -0.27698 2 1PX -0.03068 -0.08699 -0.06576 0.16170 -0.06756 3 1PY 0.09267 -0.06207 -0.04992 0.02180 0.05607 4 1PZ 0.02273 0.01177 0.01773 -0.11136 0.01371 5 2 C 1S 0.37803 0.05529 0.31208 -0.35216 0.09733 6 1PX 0.02936 -0.15810 0.01616 -0.00467 -0.17806 7 1PY 0.07973 0.05787 -0.15474 -0.04552 -0.02960 8 1PZ -0.04886 -0.01519 -0.05861 -0.09747 -0.02426 9 3 C 1S 0.39875 0.06649 -0.28376 -0.34257 -0.15459 10 1PX 0.00641 -0.18557 -0.08076 -0.01612 0.13335 11 1PY -0.06771 0.00649 -0.16071 0.07037 -0.09143 12 1PZ -0.06643 -0.03841 0.02145 -0.10026 0.04162 13 4 C 1S 0.23177 0.26409 0.22153 0.03032 0.44255 14 1PX 0.08297 -0.00078 0.07604 -0.11396 -0.03006 15 1PY 0.08393 0.13307 -0.04206 0.09433 -0.01398 16 1PZ 0.01895 -0.02345 0.02041 -0.13173 -0.04323 17 5 C 1S 0.28043 0.33850 -0.21526 0.16485 -0.39856 18 1PX 0.02824 -0.09078 -0.06932 -0.16417 -0.02624 19 1PY -0.11459 -0.12458 -0.03194 -0.03547 -0.08982 20 1PZ 0.03446 -0.02663 -0.04505 -0.15718 -0.02343 21 6 C 1S 0.25465 0.43527 0.00870 0.39688 0.10073 22 1PX 0.08318 0.06085 -0.02380 -0.02860 -0.09259 23 1PY -0.00301 0.02037 -0.10749 0.06475 -0.29168 24 1PZ 0.07837 0.08154 -0.00273 -0.03506 -0.01421 25 7 H 1S 0.11425 -0.09678 0.20986 0.05083 -0.13076 26 8 H 1S 0.14636 0.03038 -0.14246 -0.19610 -0.08140 27 9 H 1S 0.08367 0.10564 -0.11705 0.07752 -0.23706 28 10 H 1S 0.11192 -0.12066 0.20180 0.02816 -0.16269 29 11 H 1S 0.14102 0.01194 0.15442 -0.20357 0.04860 30 12 H 1S 0.07367 0.08039 0.11806 0.01950 0.23756 31 13 H 1S 0.07053 0.15958 0.00621 0.21776 0.06972 32 14 C 1S 0.29023 -0.40117 0.00328 0.37503 0.02759 33 1PX -0.07873 0.02488 -0.03805 0.06407 0.05276 34 1PY 0.00837 -0.00202 -0.19171 -0.02219 0.18364 35 1PZ 0.05443 -0.04359 -0.03404 -0.05242 0.03326 36 15 H 1S 0.11514 -0.16246 -0.00051 0.19304 0.01273 37 16 H 1S 0.10359 -0.17736 0.00243 0.20521 0.02093 38 17 C 1S 0.31047 -0.28958 -0.41125 -0.00370 0.27120 39 1PX -0.07002 -0.05763 0.04431 0.14969 0.12347 40 1PY -0.07464 0.07895 -0.06892 -0.05158 0.02337 41 1PZ -0.01503 0.03709 -0.02417 -0.12014 -0.00040 42 18 H 1S 0.11877 -0.13128 -0.18987 -0.01195 0.16513 43 19 H 1S 0.11588 -0.11030 -0.21196 0.01869 0.13881 44 20 Li 1S 0.06460 0.06796 0.03381 0.00071 0.07038 45 1PX 0.00379 0.00494 0.00323 -0.00145 0.00775 46 1PY 0.00037 0.00078 -0.00121 0.00123 -0.00223 47 1PZ -0.00286 -0.00541 -0.00249 -0.00254 -0.00923 6 7 8 9 10 O O O O O Eigenvalues -- -0.68860 -0.63946 -0.63270 -0.57772 -0.54272 1 1 C 1S -0.28879 -0.14924 0.00503 -0.03578 -0.05958 2 1PX 0.08159 -0.12663 -0.11342 0.16948 -0.15078 3 1PY 0.19340 0.09987 -0.09364 -0.20053 0.18222 4 1PZ -0.07567 0.20245 -0.08600 0.10445 -0.04832 5 2 C 1S 0.08487 0.34722 0.01848 -0.01206 0.07334 6 1PX -0.16069 0.03783 -0.17520 -0.12937 0.12577 7 1PY 0.16197 -0.10951 -0.19087 -0.15497 -0.08170 8 1PZ 0.05175 0.19538 -0.16074 0.27251 0.04544 9 3 C 1S 0.11931 -0.27368 -0.19142 0.02213 0.07391 10 1PX -0.20701 0.01042 -0.07893 -0.10732 0.16908 11 1PY -0.09205 -0.20429 0.16797 0.16932 0.03661 12 1PZ 0.00424 -0.05830 -0.22620 0.32585 0.03440 13 4 C 1S 0.05653 -0.24667 0.23911 0.10792 0.01456 14 1PX 0.05971 0.14024 0.11299 -0.12205 -0.07213 15 1PY 0.02337 0.02994 -0.21731 -0.15359 -0.26099 16 1PZ 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0.57491 36 37 38 39 40 V V V V V Eigenvalues -- 0.24767 0.25047 0.25380 0.26153 0.26422 1 1 C 1S 0.07038 0.00199 0.02851 -0.00247 0.06011 2 1PX 0.18998 -0.04852 -0.04845 0.14129 0.02622 3 1PY -0.08018 0.06071 -0.00504 0.01292 -0.05422 4 1PZ 0.26914 0.12163 -0.01674 0.11313 -0.02671 5 2 C 1S 0.06902 -0.31330 -0.36443 0.05054 0.14553 6 1PX -0.03383 0.03009 0.19694 0.03757 -0.03386 7 1PY -0.16203 0.13626 -0.06721 -0.09748 -0.12110 8 1PZ 0.12381 -0.14865 -0.04586 0.15258 0.15404 9 3 C 1S 0.00238 -0.22600 0.39717 -0.07215 0.11589 10 1PX 0.04512 0.04437 -0.17215 0.02517 -0.05209 11 1PY -0.12256 -0.17139 0.02089 -0.06230 0.07064 12 1PZ -0.02134 -0.29459 0.11290 -0.24325 -0.02605 13 4 C 1S 0.10164 0.08454 0.22519 0.06771 0.02779 14 1PX -0.03430 0.06617 0.19256 0.04524 -0.05158 15 1PY 0.25080 0.08709 0.23306 0.11792 0.10308 16 1PZ -0.08956 0.03728 0.09295 0.00859 -0.11627 17 5 C 1S -0.02925 0.02018 -0.19926 -0.00962 0.08676 18 1PX 0.09952 -0.03881 -0.03539 0.01106 -0.18860 19 1PY 0.14675 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1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 42 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 43 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 20 Li 1S 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 36 15 H 1S 0.87277 37 16 H 1S 0.00000 0.89110 38 17 C 1S 0.00000 0.00000 1.09241 39 1PX 0.00000 0.00000 0.00000 1.03463 40 1PY 0.00000 0.00000 0.00000 0.00000 1.05917 41 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 42 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 43 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 20 Li 1S 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 1PZ 1.09294 42 18 H 1S 0.00000 0.88572 43 19 H 1S 0.00000 0.00000 0.87161 44 20 Li 1S 0.00000 0.00000 0.00000 0.18806 45 1PX 0.00000 0.00000 0.00000 0.00000 0.00539 46 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 46 1PY 0.00072 47 1PZ 0.00000 0.00675 Gross orbital populations: 1 1 1 C 1S 1.09648 2 1PX 1.03890 3 1PY 1.03941 4 1PZ 1.12063 5 2 C 1S 1.08713 6 1PX 0.93735 7 1PY 0.95088 8 1PZ 0.99286 9 3 C 1S 1.09294 10 1PX 0.94551 11 1PY 0.99680 12 1PZ 1.01773 13 4 C 1S 1.13608 14 1PX 1.27742 15 1PY 1.06107 16 1PZ 1.33735 17 5 C 1S 1.10917 18 1PX 1.09832 19 1PY 1.06093 20 1PZ 1.14622 21 6 C 1S 1.10151 22 1PX 0.96391 23 1PY 0.97338 24 1PZ 0.94141 25 7 H 1S 0.86564 26 8 H 1S 0.91777 27 9 H 1S 0.86308 28 10 H 1S 0.89043 29 11 H 1S 0.94348 30 12 H 1S 0.85406 31 13 H 1S 0.90674 32 14 C 1S 1.08722 33 1PX 1.05934 34 1PY 0.99306 35 1PZ 1.09450 36 15 H 1S 0.87277 37 16 H 1S 0.89110 38 17 C 1S 1.09241 39 1PX 1.03463 40 1PY 1.05917 41 1PZ 1.09294 42 18 H 1S 0.88572 43 19 H 1S 0.87161 44 20 Li 1S 0.18806 45 1PX 0.00539 46 1PY 0.00072 47 1PZ 0.00675 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.295419 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.968216 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.052989 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.811919 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.414643 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.980214 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 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 0.865639 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.917774 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.863077 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.890433 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.943485 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.854060 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 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 0.906741 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.234109 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.872774 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.891097 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.279161 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.885716 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 C 0.000000 0.000000 15 H 0.000000 0.000000 16 H 0.000000 0.000000 17 C 0.000000 0.000000 18 H 0.000000 0.000000 19 H 0.871611 0.000000 20 Li 0.000000 0.200924 Mulliken charges: 1 1 C -0.295419 2 C 0.031784 3 C -0.052989 4 C -0.811919 5 C -0.414643 6 C 0.019786 7 H 0.134361 8 H 0.082226 9 H 0.136923 10 H 0.109567 11 H 0.056515 12 H 0.145940 13 H 0.093259 14 C -0.234109 15 H 0.127226 16 H 0.108903 17 C -0.279161 18 H 0.114284 19 H 0.128389 20 Li 0.799076 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.051491 2 C 0.088300 3 C 0.029237 4 C -0.665979 5 C -0.277720 6 C 0.113045 14 C 0.002019 17 C -0.036487 20 Li 0.799076 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.4170 Y= -0.8955 Z= 4.2952 Tot= 6.9710 N-N= 2.225723652783D+02 E-N=-3.926250341965D+02 KE=-2.763971962039D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.064678 -1.146535 2 O -0.964919 -1.038157 3 O -0.889982 -0.974127 4 O -0.839962 -0.906319 5 O -0.766421 -0.853971 6 O -0.688602 -0.758823 7 O -0.639461 -0.703212 8 O -0.632698 -0.703443 9 O -0.577723 -0.634533 10 O -0.542722 -0.594746 11 O -0.519957 -0.584141 12 O -0.479279 -0.538131 13 O -0.434300 -0.491226 14 O -0.426739 -0.475075 15 O -0.418778 -0.450021 16 O -0.403322 -0.450854 17 O -0.399950 -0.449637 18 O -0.382258 -0.450055 19 O -0.375388 -0.432982 20 O -0.368882 -0.446472 21 O -0.346239 -0.408369 22 O -0.247539 -0.329031 23 V 0.093364 -0.254334 24 V 0.113476 -0.193284 25 V 0.173977 -0.213422 26 V 0.179023 -0.202607 27 V 0.196028 -0.188132 28 V 0.202156 -0.207199 29 V 0.221103 -0.040111 30 V 0.222804 0.349071 31 V 0.223172 0.501272 32 V 0.224546 -0.084197 33 V 0.230610 -0.111844 34 V 0.235847 -0.064977 35 V 0.236479 0.276077 36 V 0.247665 -0.219724 37 V 0.250470 -0.244914 38 V 0.253797 -0.228516 39 V 0.261525 -0.223638 40 V 0.264223 -0.229121 41 V 0.267496 -0.215810 42 V 0.270602 -0.239686 43 V 0.273120 -0.245753 44 V 0.279046 -0.248389 45 V 0.283197 -0.227907 46 V 0.290391 -0.178769 47 V 0.313754 -0.237580 Total kinetic energy from orbitals=-2.763971962039D+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 0.000002405 0.000004889 0.000057828 2 6 0.000006573 -0.000046072 -0.000001566 3 6 -0.000038660 -0.000038430 -0.000045987 4 6 0.000022032 -0.000045184 -0.000008414 5 6 0.000008240 -0.000061870 0.000022840 6 6 0.000041804 -0.000065066 0.000058397 7 1 0.000000318 0.000001808 0.000006563 8 1 -0.000009810 -0.000002759 -0.000006939 9 1 0.000000954 -0.000004311 0.000004950 10 1 0.000006259 -0.000002437 0.000005511 11 1 0.000004099 -0.000009415 -0.000002808 12 1 -0.000007512 -0.000026475 -0.000003488 13 1 0.000002121 -0.000008852 0.000014057 14 6 -0.000058502 0.000049643 0.000044578 15 1 -0.000018487 0.000014429 0.000030473 16 1 0.000017518 -0.000001665 0.000013031 17 6 -0.000030662 0.000005091 -0.000120461 18 1 0.000010891 -0.000003857 -0.000035955 19 1 0.000003154 0.000031973 -0.000001683 20 3 0.000037266 0.000208558 -0.000030929 ------------------------------------------------------------------- Cartesian Forces: Max 0.000208558 RMS 0.000041257 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000167604 RMS 0.000042184 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 --- 0.00287 0.00383 0.01214 0.01357 0.01818 Eigenvalues --- 0.01999 0.02273 0.03289 0.03985 0.03998 Eigenvalues --- 0.04184 0.04648 0.04865 0.04882 0.05232 Eigenvalues --- 0.05473 0.05576 0.06140 0.07099 0.07273 Eigenvalues --- 0.07404 0.07473 0.07936 0.08115 0.09015 Eigenvalues --- 0.09445 0.10944 0.11478 0.12668 0.15936 Eigenvalues --- 0.15992 0.17023 0.18668 0.21449 0.23139 Eigenvalues --- 0.26288 0.26943 0.28136 0.28256 0.28854 Eigenvalues --- 0.30466 0.32877 0.32934 0.33148 0.33451 Eigenvalues --- 0.33458 0.33527 0.33651 0.33674 0.35963 Eigenvalues --- 0.36090 0.37105 0.37657 0.50252 RFO step: Lambda=-1.57985945D-05 EMin= 2.87108516D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00695497 RMS(Int)= 0.00002324 Iteration 2 RMS(Cart)= 0.00002680 RMS(Int)= 0.00000527 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000527 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92854 -0.00002 0.00000 -0.00027 -0.00027 2.92827 R2 2.08267 0.00000 0.00000 -0.00001 -0.00001 2.08266 R3 2.07923 0.00000 0.00000 0.00000 0.00000 2.07922 R4 2.90972 -0.00005 0.00000 -0.00032 -0.00031 2.90940 R5 2.98757 0.00007 0.00000 0.00035 0.00034 2.98791 R6 2.86767 0.00007 0.00000 0.00026 0.00026 2.86793 R7 2.09268 -0.00001 0.00000 -0.00002 -0.00002 2.09267 R8 2.86057 0.00000 0.00000 -0.00006 -0.00006 2.86050 R9 2.09168 -0.00001 0.00000 -0.00002 -0.00002 2.09166 R10 2.90998 0.00009 0.00000 0.00052 0.00052 2.91049 R11 2.73970 0.00007 0.00000 0.00018 0.00019 2.73989 R12 2.02387 -0.00002 0.00000 -0.00007 -0.00007 2.02381 R13 3.88065 -0.00005 0.00000 -0.00059 -0.00059 3.88006 R14 2.56081 0.00003 0.00000 0.00001 0.00002 2.56083 R15 2.01567 0.00000 0.00000 0.00001 0.00001 2.01568 R16 2.04139 -0.00001 0.00000 -0.00002 -0.00002 2.04137 R17 2.08792 -0.00003 0.00000 -0.00010 -0.00010 2.08782 R18 2.07883 -0.00002 0.00000 -0.00005 -0.00005 2.07878 R19 2.90795 -0.00001 0.00000 0.00005 0.00006 2.90801 R20 2.08255 -0.00003 0.00000 -0.00010 -0.00010 2.08245 R21 2.08137 -0.00002 0.00000 -0.00007 -0.00007 2.08130 A1 1.92901 -0.00001 0.00000 -0.00015 -0.00014 1.92887 A2 1.93083 -0.00003 0.00000 -0.00008 -0.00008 1.93075 A3 1.87884 0.00005 0.00000 0.00035 0.00034 1.87918 A4 1.86117 0.00001 0.00000 -0.00007 -0.00007 1.86110 A5 1.92971 -0.00002 0.00000 -0.00022 -0.00022 1.92950 A6 1.93501 -0.00001 0.00000 0.00016 0.00017 1.93517 A7 1.85659 -0.00001 0.00000 0.00050 0.00049 1.85709 A8 1.99794 0.00001 0.00000 -0.00033 -0.00032 1.99762 A9 1.88754 -0.00005 0.00000 -0.00104 -0.00104 1.88649 A10 1.81828 0.00001 0.00000 0.00099 0.00098 1.81926 A11 1.93582 0.00003 0.00000 0.00010 0.00011 1.93593 A12 1.96417 0.00001 0.00000 -0.00008 -0.00008 1.96409 A13 1.81009 0.00002 0.00000 0.00056 0.00055 1.81065 A14 1.94941 0.00002 0.00000 -0.00033 -0.00033 1.94908 A15 1.86194 -0.00005 0.00000 0.00064 0.00063 1.86257 A16 1.93218 -0.00004 0.00000 -0.00090 -0.00090 1.93129 A17 1.98299 0.00003 0.00000 0.00032 0.00034 1.98333 A18 1.92378 0.00002 0.00000 -0.00021 -0.00021 1.92358 A19 1.85881 -0.00004 0.00000 0.00067 0.00065 1.85946 A20 2.06035 0.00000 0.00000 -0.00019 -0.00018 2.06017 A21 1.76390 0.00009 0.00000 0.00054 0.00054 1.76444 A22 2.10390 0.00003 0.00000 -0.00008 -0.00007 2.10383 A23 1.63712 0.00008 0.00000 0.00108 0.00108 1.63821 A24 1.96631 -0.00014 0.00000 -0.00176 -0.00176 1.96455 A25 1.92652 -0.00001 0.00000 0.00024 0.00022 1.92674 A26 2.11278 0.00000 0.00000 -0.00020 -0.00019 2.11259 A27 2.24190 0.00001 0.00000 -0.00018 -0.00018 2.24173 A28 1.96507 0.00004 0.00000 0.00062 0.00062 1.96569 A29 2.12956 -0.00002 0.00000 -0.00025 -0.00025 2.12931 A30 2.18814 -0.00002 0.00000 -0.00028 -0.00028 2.18786 A31 1.91585 -0.00001 0.00000 -0.00031 -0.00031 1.91554 A32 1.94900 0.00001 0.00000 0.00001 0.00001 1.94902 A33 1.87099 -0.00001 0.00000 0.00050 0.00050 1.87149 A34 1.86521 0.00000 0.00000 -0.00010 -0.00010 1.86512 A35 1.91530 0.00001 0.00000 0.00001 0.00000 1.91530 A36 1.94780 0.00000 0.00000 -0.00013 -0.00012 1.94767 A37 1.85609 0.00003 0.00000 0.00127 0.00125 1.85734 A38 1.92811 -0.00001 0.00000 -0.00049 -0.00049 1.92762 A39 1.94426 0.00000 0.00000 0.00011 0.00012 1.94438 A40 1.93149 -0.00004 0.00000 -0.00071 -0.00070 1.93079 A41 1.94214 0.00001 0.00000 0.00003 0.00004 1.94218 A42 1.86296 0.00001 0.00000 -0.00024 -0.00024 1.86271 D1 -2.16842 -0.00001 0.00000 -0.00509 -0.00508 -2.17351 D2 -0.17048 0.00000 0.00000 -0.00374 -0.00375 -0.17423 D3 2.03434 -0.00002 0.00000 -0.00494 -0.00494 2.02940 D4 2.05741 0.00000 0.00000 -0.00486 -0.00486 2.05255 D5 -2.22783 0.00001 0.00000 -0.00352 -0.00352 -2.23135 D6 -0.02301 -0.00001 0.00000 -0.00471 -0.00471 -0.02772 D7 -0.05929 -0.00001 0.00000 -0.00522 -0.00522 -0.06451 D8 1.93866 0.00001 0.00000 -0.00388 -0.00389 1.93477 D9 -2.13971 -0.00002 0.00000 -0.00507 -0.00508 -2.14479 D10 -1.77954 -0.00001 0.00000 -0.00032 -0.00032 -1.77986 D11 2.43831 -0.00001 0.00000 -0.00001 -0.00001 2.43830 D12 0.29985 -0.00002 0.00000 -0.00020 -0.00020 0.29965 D13 0.32915 0.00000 0.00000 -0.00041 -0.00042 0.32874 D14 -1.73618 0.00000 0.00000 -0.00010 -0.00011 -1.73628 D15 2.40854 0.00000 0.00000 -0.00029 -0.00029 2.40825 D16 2.38956 -0.00001 0.00000 -0.00054 -0.00054 2.38902 D17 0.32423 0.00000 0.00000 -0.00023 -0.00023 0.32400 D18 -1.81424 -0.00001 0.00000 -0.00041 -0.00041 -1.81465 D19 1.89682 0.00006 0.00000 0.00969 0.00969 1.90651 D20 -2.30494 0.00003 0.00000 0.00879 0.00879 -2.29615 D21 -0.20174 0.00004 0.00000 0.00875 0.00875 -0.19299 D22 -0.22037 0.00005 0.00000 0.00934 0.00934 -0.21103 D23 1.86106 0.00002 0.00000 0.00844 0.00844 1.86950 D24 -2.31892 0.00003 0.00000 0.00840 0.00840 -2.31053 D25 -2.33777 0.00001 0.00000 0.00879 0.00879 -2.32898 D26 -0.25634 -0.00002 0.00000 0.00789 0.00789 -0.24845 D27 1.84685 -0.00001 0.00000 0.00785 0.00785 1.85470 D28 -1.73720 -0.00006 0.00000 -0.01067 -0.01067 -1.74787 D29 0.69449 -0.00006 0.00000 -0.01022 -0.01021 0.68428 D30 2.84646 -0.00017 0.00000 -0.01216 -0.01215 2.83431 D31 0.28307 -0.00006 0.00000 -0.00962 -0.00962 0.27345 D32 2.71476 -0.00006 0.00000 -0.00916 -0.00917 2.70560 D33 -1.41645 -0.00016 0.00000 -0.01110 -0.01110 -1.42755 D34 2.38150 -0.00001 0.00000 -0.00892 -0.00892 2.37258 D35 -1.46999 0.00000 0.00000 -0.00846 -0.00847 -1.47845 D36 0.68198 -0.00011 0.00000 -0.01040 -0.01040 0.67158 D37 0.07998 -0.00003 0.00000 -0.00603 -0.00603 0.07395 D38 -2.99947 0.00000 0.00000 -0.00378 -0.00378 -3.00325 D39 -2.01322 -0.00004 0.00000 -0.00551 -0.00551 -2.01873 D40 1.19052 -0.00001 0.00000 -0.00327 -0.00327 1.18725 D41 2.09433 -0.00006 0.00000 -0.00477 -0.00478 2.08955 D42 -0.98512 -0.00003 0.00000 -0.00253 -0.00254 -0.98765 D43 0.38576 -0.00004 0.00000 -0.00891 -0.00892 0.37685 D44 -1.71105 -0.00001 0.00000 -0.00855 -0.00855 -1.71960 D45 2.50468 -0.00001 0.00000 -0.00800 -0.00800 2.49667 D46 -1.59773 -0.00005 0.00000 -0.01015 -0.01014 -1.60787 D47 2.58865 -0.00002 0.00000 -0.00979 -0.00978 2.57887 D48 0.52119 -0.00002 0.00000 -0.00924 -0.00923 0.51196 D49 2.50531 -0.00004 0.00000 -0.00904 -0.00904 2.49627 D50 0.40850 -0.00001 0.00000 -0.00868 -0.00868 0.39982 D51 -1.65896 -0.00001 0.00000 -0.00813 -0.00813 -1.66709 D52 -0.25433 0.00004 0.00000 0.00641 0.00642 -0.24792 D53 2.91669 -0.00001 0.00000 0.00315 0.00315 2.91983 D54 -2.66456 0.00005 0.00000 0.00599 0.00599 -2.65857 D55 0.50645 0.00000 0.00000 0.00272 0.00272 0.50918 D56 1.53855 0.00015 0.00000 0.00741 0.00742 1.54597 D57 -1.57361 0.00010 0.00000 0.00414 0.00414 -1.56947 D58 0.10615 0.00000 0.00000 -0.00001 -0.00001 0.10614 D59 -3.06604 0.00005 0.00000 0.00339 0.00339 -3.06265 D60 -3.10343 -0.00004 0.00000 -0.00246 -0.00247 -3.10589 D61 0.00757 0.00001 0.00000 0.00094 0.00093 0.00850 D62 -0.42658 0.00004 0.00000 0.00569 0.00569 -0.42088 D63 1.66804 0.00002 0.00000 0.00547 0.00547 1.67351 D64 -2.54684 0.00001 0.00000 0.00473 0.00473 -2.54211 D65 1.65317 0.00002 0.00000 0.00562 0.00562 1.65878 D66 -2.53540 0.00000 0.00000 0.00539 0.00539 -2.53001 D67 -0.46710 -0.00001 0.00000 0.00465 0.00465 -0.46245 D68 -2.56579 0.00002 0.00000 0.00542 0.00542 -2.56037 D69 -0.47117 0.00001 0.00000 0.00520 0.00520 -0.46598 D70 1.59712 0.00000 0.00000 0.00446 0.00446 1.60158 Item Value Threshold Converged? Maximum Force 0.000168 0.000450 YES RMS Force 0.000042 0.000300 YES Maximum Displacement 0.035715 0.001800 NO RMS Displacement 0.006955 0.001200 NO Predicted change in Energy=-7.942460D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.215048 1.314455 -0.055318 2 6 0 0.004284 0.686492 0.665840 3 6 0 -0.154219 -0.880680 0.528608 4 6 0 1.341919 0.984825 0.013944 5 6 0 0.939839 -1.269070 -0.442741 6 6 0 1.695073 -0.189463 -0.759681 7 1 0 -0.882239 2.024933 -0.829319 8 1 0 -0.013650 -1.392388 1.499963 9 1 0 1.004357 -2.260524 -0.830812 10 1 0 -1.831889 1.886983 0.653434 11 1 0 -0.028177 0.995644 1.728709 12 1 0 1.500282 1.966459 -0.383874 13 1 0 2.496356 -0.178059 -1.484074 14 6 0 -2.025891 0.168053 -0.686693 15 1 0 -1.817203 0.115834 -1.770372 16 1 0 -3.108717 0.328316 -0.577602 17 6 0 -1.575259 -1.137024 -0.007161 18 1 0 -2.256236 -1.400067 0.818336 19 1 0 -1.592193 -1.981925 -0.713477 20 3 0 2.635787 0.536732 1.543947 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.549573 0.000000 3 C 2.506979 1.581134 0.000000 4 C 2.579057 1.517643 2.446103 0.000000 5 C 3.386479 2.434838 1.513713 2.334583 0.000000 6 C 3.350627 2.378692 2.357403 1.449885 1.355131 7 H 1.102096 2.193820 3.288854 2.596111 3.784160 8 H 3.345035 2.240050 1.106859 3.113995 2.167590 9 H 4.278741 3.453262 2.257054 3.370438 1.066650 10 H 1.100278 2.193824 3.238845 3.360937 4.341054 11 H 2.166346 1.107392 2.230856 2.194926 3.283470 12 H 2.811774 2.231193 3.417045 1.070954 3.284237 13 H 4.247759 3.402940 3.401486 2.220153 2.167355 14 C 1.539590 2.493940 2.465756 3.535556 3.304602 15 H 2.177314 3.094931 3.007302 3.730815 3.358846 16 H 2.198007 3.371233 3.378524 4.537520 4.354381 17 C 2.478271 2.504616 1.540167 3.607301 2.555950 18 H 3.035783 3.080087 2.184532 4.391068 3.438367 19 H 3.382534 3.401721 2.196198 4.235536 2.644361 20 Li 4.241630 2.778184 3.290000 2.053239 3.175545 6 7 8 9 10 6 C 0.000000 7 H 3.398666 0.000000 8 H 3.077783 4.225882 0.000000 9 H 2.184363 4.682348 2.687473 0.000000 10 H 4.329894 1.766189 3.844070 5.239188 0.000000 11 H 3.250562 2.886583 2.399006 4.268478 2.281245 12 H 2.197084 2.424509 4.137956 4.279379 3.490800 13 H 1.080245 4.086169 4.084017 2.643761 5.250433 14 C 3.738812 2.185471 3.356420 3.886021 2.188218 15 H 3.667531 2.324736 4.027733 3.806711 3.002003 16 H 4.835043 2.810529 4.105672 4.866578 2.361182 17 C 3.487008 3.339789 2.185236 2.931735 3.105940 18 H 4.423634 4.041443 2.343900 3.753870 3.318427 19 H 3.744485 4.070916 2.781847 2.614088 4.110273 20 Li 2.592104 4.497070 3.277644 4.015680 4.751455 11 12 13 14 15 11 H 0.000000 12 H 2.782386 0.000000 13 H 4.251213 2.607980 0.000000 14 C 3.241902 3.969869 4.605033 0.000000 15 H 4.027188 4.043872 4.333028 1.104825 0.000000 16 H 3.905652 4.895294 5.700434 1.100044 1.770835 17 C 3.155151 4.385484 4.436094 1.538851 2.176489 18 H 3.395947 5.185579 5.420473 2.185675 3.031850 19 H 4.156480 5.026109 4.534753 2.193449 2.359714 20 Li 2.709509 2.655181 3.114366 5.181015 5.566955 16 17 18 19 20 16 H 0.000000 17 C 2.196388 0.000000 18 H 2.379638 1.101984 0.000000 19 H 2.766861 1.101374 1.768039 0.000000 20 Li 6.127294 4.789603 5.311270 5.414370 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 1.069443 -1.369835 -0.144239 2 6 0 -0.174544 -0.781153 0.567890 3 6 0 0.076725 0.774942 0.692054 4 6 0 -1.463034 -0.888908 -0.226730 5 6 0 -0.905542 1.377261 -0.289624 6 6 0 -1.684915 0.410068 -0.831376 7 1 0 0.769847 -1.930814 -1.044329 8 1 0 -0.122337 1.140621 1.717622 9 1 0 -0.883884 2.418363 -0.520666 10 1 0 1.590639 -2.082647 0.512164 11 1 0 -0.252248 -1.250189 1.568032 12 1 0 -1.636441 -1.785999 -0.785388 13 1 0 -2.418556 0.561416 -1.609704 14 6 0 1.991405 -0.195806 -0.521042 15 1 0 1.882292 0.034496 -1.596074 16 1 0 3.050552 -0.440959 -0.353107 17 6 0 1.550947 1.016939 0.317593 18 1 0 2.169064 1.106162 1.225524 19 1 0 1.674131 1.956734 -0.243329 20 3 0 -2.861989 -0.596076 1.247368 --------------------------------------------------------------------- Rotational constants (GHZ): 3.1226973 1.6855002 1.3929554 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 222.5362186683 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: "\\icnas1.cc.ic.ac.uk\ams1015\3rd Year Comp Labs\Further Work\fwprod_GS_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001076 -0.000012 -0.000630 Ang= -0.14 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=903779. 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) = 0.301766856319E-01 A.U. after 10 cycles NFock= 9 Conv=0.83D-08 -V/T= 1.0011 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000734 0.000028476 0.000001560 2 6 -0.000112951 -0.000091791 -0.000220854 3 6 0.000094193 0.000062254 0.000000645 4 6 0.000155446 -0.000305602 0.000281106 5 6 -0.000121536 0.000169458 -0.000131874 6 6 -0.000253313 0.000016111 -0.000085734 7 1 -0.000011681 0.000033490 -0.000004681 8 1 -0.000046263 0.000036590 0.000034926 9 1 0.000054851 -0.000034025 0.000059286 10 1 -0.000020338 -0.000010717 0.000009020 11 1 0.000050379 -0.000086546 0.000047135 12 1 -0.000002158 -0.000021792 -0.000048793 13 1 0.000076484 -0.000027652 0.000078278 14 6 0.000053233 -0.000027096 -0.000008323 15 1 -0.000025720 -0.000004449 -0.000011557 16 1 -0.000000925 -0.000000998 0.000021785 17 6 0.000025649 0.000088970 0.000033548 18 1 -0.000008563 -0.000049535 0.000004500 19 1 0.000042271 0.000042632 -0.000025274 20 3 0.000050209 0.000182223 -0.000034698 ------------------------------------------------------------------- Cartesian Forces: Max 0.000305602 RMS 0.000092486 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000152204 RMS 0.000041148 Search for a local minimum. Step number 2 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 DE= -1.13D-05 DEPred=-7.94D-06 R= 1.42D+00 TightC=F SS= 1.41D+00 RLast= 5.55D-02 DXNew= 5.0454D-01 1.6652D-01 Trust test= 1.42D+00 RLast= 5.55D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Eigenvalues --- 0.00192 0.00287 0.01067 0.01401 0.01895 Eigenvalues --- 0.02053 0.02288 0.03297 0.03984 0.04023 Eigenvalues --- 0.04379 0.04667 0.04863 0.05019 0.05308 Eigenvalues --- 0.05471 0.05570 0.06201 0.07086 0.07292 Eigenvalues --- 0.07408 0.07481 0.07863 0.07979 0.09030 Eigenvalues --- 0.09445 0.11009 0.11470 0.12652 0.15932 Eigenvalues --- 0.15994 0.17034 0.18854 0.21414 0.23475 Eigenvalues --- 0.26602 0.26938 0.28154 0.28392 0.28822 Eigenvalues --- 0.30521 0.32883 0.32936 0.33159 0.33451 Eigenvalues --- 0.33490 0.33524 0.33653 0.33678 0.35964 Eigenvalues --- 0.36506 0.37110 0.37659 0.50569 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-1.11826415D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.76132 -0.76132 Iteration 1 RMS(Cart)= 0.00903711 RMS(Int)= 0.00004129 Iteration 2 RMS(Cart)= 0.00004629 RMS(Int)= 0.00001066 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001066 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92827 0.00004 -0.00020 0.00010 -0.00010 2.92817 R2 2.08266 0.00002 -0.00001 0.00011 0.00011 2.08277 R3 2.07922 0.00001 0.00000 0.00006 0.00006 2.07928 R4 2.90940 -0.00002 -0.00024 -0.00014 -0.00036 2.90904 R5 2.98791 -0.00015 0.00026 -0.00110 -0.00088 2.98703 R6 2.86793 0.00000 0.00020 0.00005 0.00024 2.86817 R7 2.09267 0.00002 -0.00001 0.00011 0.00010 2.09276 R8 2.86050 -0.00008 -0.00005 -0.00054 -0.00058 2.85992 R9 2.09166 0.00001 -0.00001 0.00005 0.00003 2.09169 R10 2.91049 -0.00008 0.00039 -0.00044 -0.00006 2.91044 R11 2.73989 -0.00007 0.00014 -0.00039 -0.00024 2.73965 R12 2.02381 0.00000 -0.00005 0.00001 -0.00004 2.02377 R13 3.88006 -0.00003 -0.00045 -0.00061 -0.00106 3.87900 R14 2.56083 -0.00013 0.00001 -0.00050 -0.00047 2.56036 R15 2.01568 0.00001 0.00000 0.00006 0.00007 2.01574 R16 2.04137 0.00000 -0.00002 0.00002 0.00001 2.04138 R17 2.08782 0.00001 -0.00008 0.00006 -0.00002 2.08780 R18 2.07878 0.00000 -0.00004 0.00003 -0.00001 2.07877 R19 2.90801 -0.00005 0.00004 -0.00013 -0.00007 2.90793 R20 2.08245 0.00002 -0.00007 0.00013 0.00006 2.08250 R21 2.08130 -0.00002 -0.00005 -0.00007 -0.00013 2.08117 A1 1.92887 0.00002 -0.00011 0.00058 0.00048 1.92935 A2 1.93075 0.00001 -0.00006 -0.00011 -0.00017 1.93058 A3 1.87918 -0.00003 0.00026 -0.00035 -0.00012 1.87906 A4 1.86110 -0.00001 -0.00005 -0.00004 -0.00009 1.86100 A5 1.92950 0.00001 -0.00017 0.00037 0.00021 1.92970 A6 1.93517 0.00000 0.00013 -0.00044 -0.00030 1.93487 A7 1.85709 0.00002 0.00038 0.00059 0.00095 1.85803 A8 1.99762 0.00002 -0.00025 0.00084 0.00062 1.99824 A9 1.88649 0.00001 -0.00079 0.00039 -0.00040 1.88609 A10 1.81926 -0.00001 0.00074 0.00026 0.00098 1.82024 A11 1.93593 -0.00003 0.00008 -0.00156 -0.00147 1.93446 A12 1.96409 -0.00001 -0.00006 -0.00057 -0.00063 1.96346 A13 1.81065 0.00001 0.00042 0.00030 0.00071 1.81135 A14 1.94908 -0.00001 -0.00025 -0.00064 -0.00088 1.94820 A15 1.86257 0.00001 0.00048 0.00038 0.00083 1.86341 A16 1.93129 0.00004 -0.00068 0.00081 0.00012 1.93141 A17 1.98333 -0.00004 0.00026 -0.00079 -0.00051 1.98282 A18 1.92358 0.00000 -0.00016 -0.00008 -0.00024 1.92334 A19 1.85946 -0.00004 0.00049 0.00007 0.00053 1.85998 A20 2.06017 0.00001 -0.00014 -0.00038 -0.00050 2.05967 A21 1.76444 0.00012 0.00041 0.00189 0.00229 1.76673 A22 2.10383 -0.00003 -0.00005 -0.00131 -0.00135 2.10248 A23 1.63821 0.00011 0.00082 0.00229 0.00312 1.64133 A24 1.96455 -0.00013 -0.00134 -0.00152 -0.00286 1.96168 A25 1.92674 0.00000 0.00017 0.00008 0.00023 1.92697 A26 2.11259 0.00000 -0.00015 0.00010 -0.00003 2.11256 A27 2.24173 0.00000 -0.00014 0.00010 -0.00003 2.24170 A28 1.96569 0.00001 0.00047 0.00012 0.00058 1.96627 A29 2.12931 -0.00001 -0.00019 -0.00014 -0.00032 2.12899 A30 2.18786 0.00000 -0.00022 -0.00006 -0.00027 2.18759 A31 1.91554 0.00001 -0.00024 0.00037 0.00013 1.91568 A32 1.94902 0.00001 0.00001 -0.00027 -0.00025 1.94877 A33 1.87149 -0.00002 0.00038 0.00017 0.00054 1.87203 A34 1.86512 -0.00001 -0.00007 -0.00007 -0.00015 1.86497 A35 1.91530 0.00001 0.00000 0.00024 0.00024 1.91555 A36 1.94767 0.00000 -0.00009 -0.00042 -0.00051 1.94716 A37 1.85734 0.00003 0.00095 0.00068 0.00159 1.85894 A38 1.92762 -0.00001 -0.00037 0.00032 -0.00005 1.92757 A39 1.94438 -0.00002 0.00009 -0.00095 -0.00085 1.94353 A40 1.93079 0.00001 -0.00054 0.00075 0.00023 1.93102 A41 1.94218 -0.00002 0.00003 -0.00084 -0.00080 1.94138 A42 1.86271 0.00001 -0.00019 0.00005 -0.00015 1.86256 D1 -2.17351 -0.00002 -0.00387 -0.00334 -0.00720 -2.18071 D2 -0.17423 -0.00001 -0.00286 -0.00221 -0.00508 -0.17930 D3 2.02940 0.00000 -0.00376 -0.00203 -0.00578 2.02362 D4 2.05255 -0.00003 -0.00370 -0.00359 -0.00728 2.04527 D5 -2.23135 -0.00001 -0.00268 -0.00245 -0.00516 -2.23651 D6 -0.02772 -0.00001 -0.00359 -0.00228 -0.00586 -0.03358 D7 -0.06451 -0.00001 -0.00398 -0.00276 -0.00674 -0.07125 D8 1.93477 0.00000 -0.00296 -0.00163 -0.00461 1.93016 D9 -2.14479 0.00000 -0.00386 -0.00145 -0.00531 -2.15010 D10 -1.77986 -0.00001 -0.00025 -0.00049 -0.00073 -1.78060 D11 2.43830 -0.00001 -0.00001 -0.00047 -0.00048 2.43782 D12 0.29965 0.00000 -0.00015 0.00011 -0.00005 0.29960 D13 0.32874 0.00000 -0.00032 0.00022 -0.00009 0.32865 D14 -1.73628 0.00000 -0.00008 0.00024 0.00016 -1.73612 D15 2.40825 0.00001 -0.00022 0.00082 0.00059 2.40884 D16 2.38902 0.00000 -0.00041 0.00014 -0.00027 2.38875 D17 0.32400 -0.00001 -0.00017 0.00015 -0.00002 0.32398 D18 -1.81465 0.00001 -0.00031 0.00073 0.00042 -1.81424 D19 1.90651 -0.00002 0.00738 0.00376 0.01115 1.91766 D20 -2.29615 0.00002 0.00669 0.00458 0.01127 -2.28487 D21 -0.19299 0.00002 0.00666 0.00435 0.01100 -0.18199 D22 -0.21103 -0.00005 0.00711 0.00239 0.00950 -0.20153 D23 1.86950 -0.00001 0.00643 0.00320 0.00962 1.87913 D24 -2.31053 -0.00001 0.00639 0.00297 0.00935 -2.30117 D25 -2.32898 -0.00002 0.00669 0.00374 0.01044 -2.31854 D26 -0.24845 0.00002 0.00601 0.00456 0.01057 -0.23789 D27 1.85470 0.00002 0.00597 0.00433 0.01030 1.86500 D28 -1.74787 0.00003 -0.00812 -0.00396 -0.01206 -1.75994 D29 0.68428 -0.00005 -0.00778 -0.00633 -0.01409 0.67018 D30 2.83431 -0.00011 -0.00925 -0.00704 -0.01628 2.81804 D31 0.27345 0.00006 -0.00732 -0.00267 -0.00999 0.26345 D32 2.70560 -0.00002 -0.00698 -0.00504 -0.01202 2.69357 D33 -1.42755 -0.00009 -0.00845 -0.00575 -0.01421 -1.44176 D34 2.37258 0.00002 -0.00679 -0.00470 -0.01149 2.36110 D35 -1.47845 -0.00006 -0.00644 -0.00706 -0.01352 -1.49197 D36 0.67158 -0.00013 -0.00792 -0.00778 -0.01570 0.65588 D37 0.07395 0.00002 -0.00459 -0.00131 -0.00589 0.06806 D38 -3.00325 -0.00001 -0.00288 -0.00559 -0.00846 -3.01171 D39 -2.01873 0.00001 -0.00420 -0.00113 -0.00533 -2.02406 D40 1.18725 -0.00002 -0.00249 -0.00541 -0.00789 1.17936 D41 2.08955 0.00002 -0.00364 -0.00106 -0.00472 2.08483 D42 -0.98765 -0.00002 -0.00193 -0.00534 -0.00729 -0.99494 D43 0.37685 0.00000 -0.00679 -0.00425 -0.01105 0.36580 D44 -1.71960 -0.00002 -0.00651 -0.00574 -0.01225 -1.73185 D45 2.49667 -0.00002 -0.00609 -0.00540 -0.01150 2.48517 D46 -1.60787 0.00000 -0.00772 -0.00443 -0.01214 -1.62001 D47 2.57887 -0.00002 -0.00744 -0.00592 -0.01335 2.56552 D48 0.51196 -0.00001 -0.00703 -0.00558 -0.01259 0.49936 D49 2.49627 -0.00001 -0.00689 -0.00484 -0.01173 2.48453 D50 0.39982 -0.00003 -0.00661 -0.00633 -0.01294 0.38688 D51 -1.66709 -0.00003 -0.00619 -0.00599 -0.01219 -1.67928 D52 -0.24792 -0.00005 0.00489 0.00204 0.00693 -0.24099 D53 2.91983 -0.00001 0.00239 0.00495 0.00734 2.92717 D54 -2.65857 0.00001 0.00456 0.00400 0.00857 -2.65000 D55 0.50918 0.00005 0.00207 0.00691 0.00898 0.51816 D56 1.54597 0.00010 0.00565 0.00476 0.01042 1.55638 D57 -1.56947 0.00015 0.00315 0.00767 0.01083 -1.55864 D58 0.10614 0.00003 -0.00001 -0.00036 -0.00038 0.10577 D59 -3.06265 -0.00002 0.00258 -0.00339 -0.00080 -3.06345 D60 -3.10589 0.00006 -0.00188 0.00432 0.00243 -3.10346 D61 0.00850 0.00002 0.00071 0.00129 0.00200 0.01050 D62 -0.42088 0.00000 0.00434 0.00255 0.00690 -0.41398 D63 1.67351 0.00001 0.00416 0.00377 0.00793 1.68144 D64 -2.54211 0.00001 0.00360 0.00378 0.00739 -2.53473 D65 1.65878 0.00000 0.00428 0.00323 0.00751 1.66629 D66 -2.53001 0.00001 0.00410 0.00445 0.00855 -2.52146 D67 -0.46245 0.00002 0.00354 0.00446 0.00800 -0.45445 D68 -2.56037 0.00000 0.00413 0.00304 0.00717 -2.55320 D69 -0.46598 0.00001 0.00396 0.00425 0.00820 -0.45777 D70 1.60158 0.00002 0.00339 0.00426 0.00766 1.60924 Item Value Threshold Converged? Maximum Force 0.000152 0.000450 YES RMS Force 0.000041 0.000300 YES Maximum Displacement 0.046413 0.001800 NO RMS Displacement 0.009037 0.001200 NO Predicted change in Energy=-6.674378D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.216540 1.315902 -0.049527 2 6 0 0.005262 0.684845 0.664600 3 6 0 -0.156195 -0.881631 0.528234 4 6 0 1.340805 0.982446 0.007804 5 6 0 0.941817 -1.274662 -0.436280 6 6 0 1.697464 -0.196656 -0.756603 7 1 0 -0.886963 2.031659 -0.820119 8 1 0 -0.022266 -1.391741 1.501386 9 1 0 1.010035 -2.268939 -0.816512 10 1 0 -1.832133 1.883260 0.664497 11 1 0 -0.021880 0.992551 1.728090 12 1 0 1.493762 1.960754 -0.400129 13 1 0 2.502006 -0.189481 -1.477435 14 6 0 -2.027900 0.172506 -0.685205 15 1 0 -1.822793 0.127098 -1.769864 16 1 0 -3.110515 0.331072 -0.571682 17 6 0 -1.574654 -1.136423 -0.014971 18 1 0 -2.257737 -1.409463 0.805566 19 1 0 -1.586090 -1.974866 -0.728945 20 3 0 2.641691 0.561292 1.538754 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.549520 0.000000 3 C 2.507447 1.580668 0.000000 4 C 2.579630 1.517769 2.446760 0.000000 5 C 3.393981 2.434901 1.513404 2.334724 0.000000 6 C 3.358454 2.379162 2.357127 1.449760 1.354882 7 H 1.102153 2.194166 3.292315 2.597932 3.797832 8 H 3.341101 2.239013 1.106876 3.118576 2.167421 9 H 4.289171 3.453709 2.256780 3.370520 1.066685 10 H 1.100309 2.193677 3.236041 3.363071 4.344995 11 H 2.166032 1.107443 2.229407 2.194630 3.279248 12 H 2.807934 2.230970 3.415167 1.070930 3.282357 13 H 4.258250 3.403894 3.401149 2.219851 2.166982 14 C 1.539397 2.493634 2.467168 3.533332 3.312926 15 H 2.177236 3.095074 3.012696 3.728280 3.374380 16 H 2.197652 3.370699 3.377643 4.535894 4.360976 17 C 2.478576 2.504989 1.540136 3.604168 2.555238 18 H 3.040213 3.086611 2.184491 4.393991 3.434749 19 H 3.380434 3.398299 2.195510 4.225542 2.639366 20 Li 4.240050 2.780318 3.306258 2.052678 3.187641 6 7 8 9 10 6 C 0.000000 7 H 3.413017 0.000000 8 H 3.079646 4.225726 0.000000 9 H 2.184149 4.700400 2.684729 0.000000 10 H 4.336316 1.766198 3.834272 5.245195 0.000000 11 H 3.247162 2.884698 2.395046 4.263469 2.280704 12 H 2.196130 2.418527 4.141657 4.277578 3.492995 13 H 1.080249 4.104953 4.085432 2.643283 5.260123 14 C 3.744291 2.185495 3.354194 3.899609 2.187852 15 H 3.677462 2.324897 4.031109 3.830768 3.001718 16 H 4.840388 2.810320 4.099143 4.878415 2.360441 17 C 3.484242 3.340348 2.185048 2.933544 3.105875 18 H 4.422092 4.045145 2.341327 3.748089 3.323111 19 H 3.734237 4.068088 2.785670 2.614194 4.109424 20 Li 2.595133 4.491956 3.303393 4.027380 4.746265 11 12 13 14 15 11 H 0.000000 12 H 2.786379 0.000000 13 H 4.247658 2.607807 0.000000 14 C 3.243545 3.959950 4.612886 0.000000 15 H 4.028397 4.029641 4.346219 1.104815 0.000000 16 H 3.907194 4.887193 5.708919 1.100039 1.770727 17 C 3.159415 4.376761 4.433358 1.538812 2.176627 18 H 3.408780 5.185153 5.418082 2.185829 3.030352 19 H 4.158046 5.008265 4.523314 2.192788 2.357497 20 Li 2.704893 2.652453 3.111362 5.186736 5.573787 16 17 18 19 20 16 H 0.000000 17 C 2.195982 0.000000 18 H 2.377710 1.102014 0.000000 19 H 2.768747 1.101307 1.767913 0.000000 20 Li 6.131461 4.803527 5.331589 5.426665 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 1.072505 -1.370504 -0.141323 2 6 0 -0.174050 -0.780807 0.565338 3 6 0 0.077733 0.774398 0.693610 4 6 0 -1.459811 -0.887530 -0.234069 5 6 0 -0.909707 1.381002 -0.279727 6 6 0 -1.687665 0.415872 -0.826548 7 1 0 0.776410 -1.936054 -1.039778 8 1 0 -0.115526 1.135444 1.721945 9 1 0 -0.893819 2.424405 -0.500804 10 1 0 1.593299 -2.079498 0.519571 11 1 0 -0.256353 -1.250299 1.564954 12 1 0 -1.625438 -1.779255 -0.803530 13 1 0 -2.424856 0.571523 -1.600667 14 6 0 1.993473 -0.196684 -0.520414 15 1 0 1.887346 0.028824 -1.596751 16 1 0 3.052465 -0.439601 -0.348331 17 6 0 1.549613 1.019118 0.311903 18 1 0 2.170615 1.117923 1.216905 19 1 0 1.666292 1.955390 -0.256127 20 3 0 -2.867658 -0.625997 1.236663 --------------------------------------------------------------------- Rotational constants (GHZ): 3.1209990 1.6850605 1.3891754 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 222.5061866324 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: "\\icnas1.cc.ic.ac.uk\ams1015\3rd Year Comp Labs\Further Work\fwprod_GS_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001457 0.000054 -0.000718 Ang= -0.19 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=903779. 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) = 0.301684159383E-01 A.U. after 11 cycles NFock= 10 Conv=0.55D-08 -V/T= 1.0011 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000086342 0.000033375 -0.000017788 2 6 -0.000185279 0.000129546 -0.000236189 3 6 0.000069162 0.000004824 0.000068777 4 6 0.000163429 -0.000227251 0.000486418 5 6 -0.000037173 0.000019314 -0.000116477 6 6 -0.000122087 -0.000032099 -0.000214716 7 1 -0.000006294 -0.000005639 0.000028664 8 1 -0.000018088 0.000011047 0.000037685 9 1 0.000015362 -0.000032968 0.000003801 10 1 -0.000017052 0.000002319 0.000015277 11 1 0.000033264 -0.000016233 0.000077934 12 1 0.000002344 0.000076057 -0.000061954 13 1 0.000056218 -0.000009597 0.000017878 14 6 0.000066869 -0.000050599 -0.000042075 15 1 -0.000013402 -0.000012808 -0.000006457 16 1 -0.000034879 0.000013577 0.000005251 17 6 -0.000083827 0.000020182 0.000099642 18 1 -0.000010127 -0.000024497 -0.000016214 19 1 0.000005944 -0.000045380 -0.000064344 20 3 0.000029274 0.000146830 -0.000065114 ------------------------------------------------------------------- Cartesian Forces: Max 0.000486418 RMS 0.000100394 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000136095 RMS 0.000038138 Search for a local minimum. Step number 3 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -8.27D-06 DEPred=-6.67D-06 R= 1.24D+00 TightC=F SS= 1.41D+00 RLast= 7.48D-02 DXNew= 5.0454D-01 2.2432D-01 Trust test= 1.24D+00 RLast= 7.48D-02 DXMaxT set to 3.00D-01 ITU= 1 1 0 Eigenvalues --- 0.00162 0.00286 0.01008 0.01401 0.01898 Eigenvalues --- 0.02056 0.02286 0.03308 0.03991 0.04030 Eigenvalues --- 0.04388 0.04659 0.04862 0.05059 0.05349 Eigenvalues --- 0.05473 0.05565 0.06215 0.07076 0.07306 Eigenvalues --- 0.07406 0.07480 0.07716 0.07958 0.09077 Eigenvalues --- 0.09450 0.10998 0.11458 0.12673 0.15937 Eigenvalues --- 0.15995 0.17059 0.18931 0.21440 0.23490 Eigenvalues --- 0.26626 0.26999 0.28170 0.28469 0.28829 Eigenvalues --- 0.30548 0.32908 0.32948 0.33162 0.33456 Eigenvalues --- 0.33491 0.33595 0.33654 0.33717 0.35973 Eigenvalues --- 0.36807 0.37292 0.37668 0.50596 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 1 RFO step: Lambda=-6.35319670D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.34047 -0.36623 0.02577 Iteration 1 RMS(Cart)= 0.00356946 RMS(Int)= 0.00000919 Iteration 2 RMS(Cart)= 0.00000929 RMS(Int)= 0.00000244 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000244 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92817 -0.00004 -0.00003 -0.00029 -0.00031 2.92785 R2 2.08277 -0.00003 0.00004 -0.00012 -0.00008 2.08269 R3 2.07928 0.00002 0.00002 0.00007 0.00009 2.07937 R4 2.90904 0.00006 -0.00012 0.00025 0.00014 2.90918 R5 2.98703 0.00004 -0.00031 0.00039 0.00007 2.98710 R6 2.86817 0.00003 0.00007 0.00017 0.00024 2.86841 R7 2.09276 0.00007 0.00003 0.00025 0.00029 2.09305 R8 2.85992 0.00006 -0.00020 0.00030 0.00010 2.86002 R9 2.09169 0.00003 0.00001 0.00009 0.00010 2.09179 R10 2.91044 0.00005 -0.00003 0.00040 0.00037 2.91080 R11 2.73965 0.00013 -0.00009 0.00056 0.00047 2.74012 R12 2.02377 0.00009 -0.00001 0.00031 0.00030 2.02406 R13 3.87900 -0.00006 -0.00035 -0.00100 -0.00135 3.87765 R14 2.56036 0.00001 -0.00016 0.00011 -0.00005 2.56030 R15 2.01574 0.00003 0.00002 0.00010 0.00012 2.01586 R16 2.04138 0.00003 0.00000 0.00010 0.00010 2.04148 R17 2.08780 0.00000 0.00000 -0.00001 -0.00002 2.08778 R18 2.07877 0.00004 0.00000 0.00013 0.00013 2.07890 R19 2.90793 0.00000 -0.00003 0.00006 0.00004 2.90797 R20 2.08250 0.00000 0.00002 -0.00004 -0.00002 2.08249 R21 2.08117 0.00008 -0.00004 0.00029 0.00025 2.08142 A1 1.92935 -0.00001 0.00017 -0.00002 0.00015 1.92950 A2 1.93058 0.00001 -0.00006 -0.00008 -0.00013 1.93044 A3 1.87906 0.00000 -0.00005 0.00002 -0.00003 1.87903 A4 1.86100 0.00000 -0.00003 -0.00001 -0.00005 1.86096 A5 1.92970 0.00001 0.00008 0.00019 0.00027 1.92997 A6 1.93487 -0.00001 -0.00011 -0.00010 -0.00020 1.93467 A7 1.85803 -0.00001 0.00031 -0.00002 0.00028 1.85832 A8 1.99824 0.00001 0.00022 0.00003 0.00026 1.99850 A9 1.88609 0.00003 -0.00011 0.00022 0.00011 1.88620 A10 1.82024 0.00000 0.00031 0.00005 0.00036 1.82060 A11 1.93446 -0.00001 -0.00050 -0.00010 -0.00060 1.93386 A12 1.96346 -0.00002 -0.00021 -0.00019 -0.00041 1.96305 A13 1.81135 0.00001 0.00023 -0.00002 0.00020 1.81156 A14 1.94820 -0.00001 -0.00029 -0.00007 -0.00036 1.94785 A15 1.86341 0.00002 0.00027 0.00005 0.00031 1.86372 A16 1.93141 0.00004 0.00007 0.00030 0.00037 1.93178 A17 1.98282 -0.00005 -0.00018 -0.00030 -0.00048 1.98234 A18 1.92334 -0.00001 -0.00008 0.00002 -0.00005 1.92328 A19 1.85998 -0.00003 0.00016 -0.00015 0.00001 1.85999 A20 2.05967 -0.00002 -0.00016 -0.00070 -0.00087 2.05881 A21 1.76673 0.00014 0.00077 0.00178 0.00254 1.76927 A22 2.10248 -0.00003 -0.00046 -0.00083 -0.00129 2.10120 A23 1.64133 0.00010 0.00103 0.00175 0.00279 1.64411 A24 1.96168 -0.00011 -0.00093 -0.00091 -0.00183 1.95985 A25 1.92697 -0.00001 0.00007 -0.00005 0.00002 1.92699 A26 2.11256 0.00000 -0.00001 0.00004 0.00003 2.11259 A27 2.24170 0.00001 0.00000 0.00003 0.00003 2.24173 A28 1.96627 0.00000 0.00018 0.00011 0.00029 1.96656 A29 2.12899 -0.00001 -0.00010 -0.00008 -0.00018 2.12881 A30 2.18759 0.00000 -0.00008 -0.00003 -0.00012 2.18747 A31 1.91568 0.00000 0.00005 0.00016 0.00021 1.91589 A32 1.94877 -0.00001 -0.00009 -0.00016 -0.00024 1.94852 A33 1.87203 0.00002 0.00017 0.00014 0.00031 1.87234 A34 1.86497 0.00000 -0.00005 -0.00009 -0.00014 1.86483 A35 1.91555 0.00000 0.00008 -0.00004 0.00004 1.91559 A36 1.94716 -0.00001 -0.00017 -0.00001 -0.00018 1.94698 A37 1.85894 -0.00004 0.00051 -0.00026 0.00024 1.85918 A38 1.92757 0.00002 0.00000 0.00042 0.00042 1.92799 A39 1.94353 0.00001 -0.00029 -0.00007 -0.00035 1.94318 A40 1.93102 0.00002 0.00010 0.00023 0.00033 1.93135 A41 1.94138 0.00000 -0.00027 -0.00026 -0.00053 1.94084 A42 1.86256 -0.00001 -0.00004 -0.00005 -0.00009 1.86247 D1 -2.18071 -0.00001 -0.00232 -0.00035 -0.00267 -2.18338 D2 -0.17930 0.00000 -0.00163 -0.00028 -0.00191 -0.18122 D3 2.02362 -0.00001 -0.00184 -0.00033 -0.00217 2.02145 D4 2.04527 0.00000 -0.00235 -0.00027 -0.00262 2.04265 D5 -2.23651 0.00000 -0.00166 -0.00020 -0.00186 -2.23837 D6 -0.03358 0.00000 -0.00187 -0.00025 -0.00212 -0.03571 D7 -0.07125 0.00000 -0.00216 -0.00011 -0.00227 -0.07352 D8 1.93016 0.00001 -0.00147 -0.00004 -0.00152 1.92864 D9 -2.15010 0.00000 -0.00168 -0.00010 -0.00177 -2.15188 D10 -1.78060 0.00001 -0.00024 0.00009 -0.00015 -1.78075 D11 2.43782 0.00001 -0.00016 0.00020 0.00004 2.43786 D12 0.29960 0.00002 -0.00001 0.00021 0.00020 0.29980 D13 0.32865 0.00000 -0.00002 0.00019 0.00017 0.32882 D14 -1.73612 0.00000 0.00006 0.00030 0.00036 -1.73577 D15 2.40884 0.00001 0.00021 0.00031 0.00052 2.40936 D16 2.38875 0.00000 -0.00008 0.00023 0.00016 2.38891 D17 0.32398 0.00000 0.00000 0.00034 0.00034 0.32433 D18 -1.81424 0.00001 0.00015 0.00035 0.00051 -1.81373 D19 1.91766 -0.00006 0.00355 -0.00030 0.00325 1.92090 D20 -2.28487 -0.00001 0.00361 0.00001 0.00362 -2.28125 D21 -0.18199 -0.00001 0.00352 0.00002 0.00355 -0.17844 D22 -0.20153 -0.00006 0.00299 -0.00036 0.00263 -0.19890 D23 1.87913 -0.00001 0.00306 -0.00005 0.00301 1.88214 D24 -2.30117 -0.00002 0.00297 -0.00003 0.00293 -2.29824 D25 -2.31854 -0.00003 0.00333 -0.00011 0.00322 -2.31532 D26 -0.23789 0.00002 0.00339 0.00020 0.00360 -0.23429 D27 1.86500 0.00001 0.00330 0.00022 0.00352 1.86852 D28 -1.75994 0.00008 -0.00383 0.00014 -0.00369 -1.76362 D29 0.67018 -0.00002 -0.00453 -0.00208 -0.00661 0.66358 D30 2.81804 -0.00006 -0.00523 -0.00228 -0.00751 2.81053 D31 0.26345 0.00008 -0.00315 0.00017 -0.00299 0.26047 D32 2.69357 -0.00002 -0.00386 -0.00205 -0.00591 2.68767 D33 -1.44176 -0.00006 -0.00455 -0.00226 -0.00681 -1.44857 D34 2.36110 0.00006 -0.00368 -0.00003 -0.00371 2.35739 D35 -1.49197 -0.00004 -0.00438 -0.00224 -0.00663 -1.49860 D36 0.65588 -0.00008 -0.00508 -0.00245 -0.00753 0.64835 D37 0.06806 0.00001 -0.00185 0.00040 -0.00145 0.06660 D38 -3.01171 0.00001 -0.00278 0.00005 -0.00273 -3.01445 D39 -2.02406 0.00000 -0.00167 0.00034 -0.00133 -2.02539 D40 1.17936 0.00000 -0.00260 -0.00001 -0.00261 1.17674 D41 2.08483 0.00002 -0.00148 0.00030 -0.00119 2.08364 D42 -0.99494 0.00001 -0.00242 -0.00005 -0.00247 -0.99741 D43 0.36580 0.00001 -0.00353 0.00004 -0.00349 0.36231 D44 -1.73185 0.00000 -0.00395 -0.00032 -0.00427 -1.73612 D45 2.48517 -0.00001 -0.00371 -0.00049 -0.00420 2.48097 D46 -1.62001 0.00002 -0.00387 0.00019 -0.00368 -1.62369 D47 2.56552 0.00000 -0.00429 -0.00017 -0.00446 2.56106 D48 0.49936 0.00000 -0.00405 -0.00034 -0.00439 0.49498 D49 2.48453 0.00000 -0.00376 0.00000 -0.00376 2.48077 D50 0.38688 -0.00001 -0.00418 -0.00036 -0.00454 0.38234 D51 -1.67928 -0.00002 -0.00394 -0.00053 -0.00447 -1.68375 D52 -0.24099 -0.00008 0.00219 0.00007 0.00226 -0.23872 D53 2.92717 -0.00005 0.00242 -0.00001 0.00241 2.92958 D54 -2.65000 0.00002 0.00276 0.00228 0.00505 -2.64496 D55 0.51816 0.00004 0.00299 0.00221 0.00519 0.52335 D56 1.55638 0.00009 0.00336 0.00248 0.00584 1.56222 D57 -1.55864 0.00012 0.00358 0.00241 0.00599 -1.55265 D58 0.10577 0.00004 -0.00013 -0.00031 -0.00044 0.10533 D59 -3.06345 0.00001 -0.00036 -0.00023 -0.00059 -3.06404 D60 -3.10346 0.00004 0.00089 0.00008 0.00096 -3.10250 D61 0.01050 0.00001 0.00066 0.00015 0.00081 0.01131 D62 -0.41398 -0.00001 0.00220 -0.00012 0.00208 -0.41190 D63 1.68144 0.00000 0.00256 0.00036 0.00292 1.68436 D64 -2.53473 0.00000 0.00239 0.00028 0.00267 -2.53206 D65 1.66629 0.00000 0.00241 0.00012 0.00254 1.66883 D66 -2.52146 0.00002 0.00277 0.00060 0.00337 -2.51809 D67 -0.45445 0.00002 0.00260 0.00052 0.00313 -0.45132 D68 -2.55320 0.00000 0.00230 -0.00002 0.00229 -2.55092 D69 -0.45777 0.00001 0.00266 0.00046 0.00312 -0.45465 D70 1.60924 0.00001 0.00249 0.00038 0.00288 1.61212 Item Value Threshold Converged? Maximum Force 0.000136 0.000450 YES RMS Force 0.000038 0.000300 YES Maximum Displacement 0.023471 0.001800 NO RMS Displacement 0.003569 0.001200 NO Predicted change in Energy=-1.717553D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.216695 1.316335 -0.047349 2 6 0 0.005571 0.684059 0.664544 3 6 0 -0.157133 -0.882331 0.528243 4 6 0 1.340703 0.981312 0.006465 5 6 0 0.942001 -1.276897 -0.434449 6 6 0 1.698207 -0.199499 -0.755380 7 1 0 -0.887939 2.034032 -0.816424 8 1 0 -0.025543 -1.392006 1.502003 9 1 0 1.011224 -2.272059 -0.812354 10 1 0 -1.831996 1.881820 0.668483 11 1 0 -0.019753 0.991057 1.728441 12 1 0 1.490785 1.958297 -0.406093 13 1 0 2.503964 -0.193726 -1.474947 14 6 0 -2.028336 0.174044 -0.684826 15 1 0 -1.824243 0.130811 -1.769757 16 1 0 -3.110917 0.332445 -0.570118 17 6 0 -1.574902 -1.136402 -0.017647 18 1 0 -2.259079 -1.412992 0.800775 19 1 0 -1.584401 -1.972484 -0.734615 20 3 0 2.645659 0.573712 1.536663 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.549353 0.000000 3 C 2.507610 1.580705 0.000000 4 C 2.579810 1.517896 2.447229 0.000000 5 C 3.396272 2.435166 1.513457 2.335139 0.000000 6 C 3.360909 2.379470 2.357166 1.450010 1.354855 7 H 1.102110 2.194095 3.293536 2.598502 3.802215 8 H 3.339827 2.238828 1.106930 3.120241 2.167773 9 H 4.292484 3.454156 2.256900 3.370970 1.066748 10 H 1.100356 2.193468 3.235022 3.363808 4.346149 11 H 2.166080 1.107595 2.229110 2.194570 3.278212 12 H 2.805576 2.230652 3.414350 1.071088 3.281532 13 H 4.261646 3.404394 3.401233 2.220016 2.166939 14 C 1.539470 2.493529 2.467563 3.532703 3.315240 15 H 2.177447 3.095177 3.014385 3.727627 3.378874 16 H 2.197591 3.370536 3.377413 4.535460 4.362858 17 C 2.478934 2.505465 1.540330 3.603616 2.555047 18 H 3.042220 3.089469 2.184961 4.395686 3.433833 19 H 3.379922 3.397481 2.195527 4.222600 2.637546 20 Li 4.240089 2.782595 3.315511 2.051963 3.195699 6 7 8 9 10 6 C 0.000000 7 H 3.417680 0.000000 8 H 3.080449 4.225703 0.000000 9 H 2.184192 4.706299 2.684330 0.000000 10 H 4.338388 1.766171 3.830923 5.247045 0.000000 11 H 3.246256 2.884073 2.393803 4.262214 2.280613 12 H 2.195703 2.415043 4.143020 4.276791 3.493055 13 H 1.080303 4.111152 4.086137 2.643249 5.263339 14 C 3.745882 2.185721 3.353493 3.903666 2.187805 15 H 3.680450 2.325459 4.032209 3.838004 3.001851 16 H 4.841999 2.810284 4.097188 4.882024 2.360155 17 C 3.483573 3.340900 2.185219 2.934165 3.105887 18 H 4.422024 4.046892 2.341120 3.746340 3.325009 19 H 3.730875 4.067422 2.787375 2.614012 4.109215 20 Li 2.597881 4.489529 3.316710 4.035798 4.744922 11 12 13 14 15 11 H 0.000000 12 H 2.788102 0.000000 13 H 4.246711 2.607717 0.000000 14 C 3.244344 3.955434 4.615332 0.000000 15 H 4.029093 4.023517 4.350357 1.104807 0.000000 16 H 3.907996 4.883232 5.711607 1.100105 1.770684 17 C 3.161232 4.373384 4.432777 1.538831 2.176669 18 H 3.413882 5.184940 5.417758 2.186079 3.029859 19 H 4.159007 5.001574 4.519602 2.192520 2.356458 20 Li 2.704695 2.650493 3.111083 5.190470 5.577508 16 17 18 19 20 16 H 0.000000 17 C 2.195923 0.000000 18 H 2.377294 1.102005 0.000000 19 H 2.769478 1.101439 1.767949 0.000000 20 Li 6.134729 4.811809 5.342750 5.434633 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 1.072265 -1.371361 -0.140984 2 6 0 -0.174413 -0.780741 0.564323 3 6 0 0.078893 0.774076 0.694733 4 6 0 -1.459617 -0.885685 -0.236456 5 6 0 -0.909580 1.383407 -0.275932 6 6 0 -1.688168 0.419852 -0.824561 7 1 0 0.776691 -1.937913 -1.038926 8 1 0 -0.112097 1.133177 1.724229 9 1 0 -0.894640 2.427660 -0.493330 10 1 0 1.592535 -2.079711 0.521090 11 1 0 -0.258665 -1.250737 1.563708 12 1 0 -1.622050 -1.774814 -0.811168 13 1 0 -2.426539 0.577892 -1.597145 14 6 0 1.993861 -0.198065 -0.520465 15 1 0 1.888754 0.026664 -1.597056 16 1 0 3.052668 -0.441424 -0.347448 17 6 0 1.550353 1.018748 0.310599 18 1 0 2.172783 1.120041 1.214332 19 1 0 1.665460 1.953981 -0.259714 20 3 0 -2.872155 -0.638732 1.231298 --------------------------------------------------------------------- Rotational constants (GHZ): 3.1197144 1.6845515 1.3873913 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 222.4870674756 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: "\\icnas1.cc.ic.ac.uk\ams1015\3rd Year Comp Labs\Further Work\fwprod_GS_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000814 0.000048 0.000097 Ang= -0.09 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=903779. 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) = 0.301659136436E-01 A.U. after 10 cycles NFock= 9 Conv=0.99D-08 -V/T= 1.0011 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000034688 -0.000016753 -0.000027491 2 6 -0.000093412 0.000054679 -0.000152606 3 6 0.000005206 0.000009772 0.000021396 4 6 0.000090785 -0.000257570 0.000381615 5 6 0.000013527 0.000133942 -0.000041549 6 6 -0.000141384 -0.000091197 -0.000127461 7 1 -0.000016155 -0.000012561 0.000006482 8 1 0.000005188 0.000021511 -0.000020354 9 1 -0.000004652 -0.000001541 -0.000004169 10 1 -0.000018062 0.000000773 0.000002611 11 1 0.000020738 -0.000021936 0.000017600 12 1 0.000019179 0.000072875 -0.000040569 13 1 0.000015051 0.000001006 0.000025164 14 6 0.000044701 -0.000013597 -0.000007644 15 1 0.000003650 -0.000001331 0.000005752 16 1 -0.000014332 0.000011837 -0.000000558 17 6 -0.000001828 0.000024032 0.000064924 18 1 0.000023549 0.000005600 -0.000020287 19 1 0.000001299 -0.000029728 -0.000014805 20 3 0.000012263 0.000110184 -0.000068053 ------------------------------------------------------------------- Cartesian Forces: Max 0.000381615 RMS 0.000077464 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000118183 RMS 0.000029470 Search for a local minimum. Step number 4 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -2.50D-06 DEPred=-1.72D-06 R= 1.46D+00 TightC=F SS= 1.41D+00 RLast= 2.95D-02 DXNew= 5.0454D-01 8.8469D-02 Trust test= 1.46D+00 RLast= 2.95D-02 DXMaxT set to 3.00D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00175 0.00286 0.00872 0.01409 0.01900 Eigenvalues --- 0.02022 0.02285 0.03126 0.03970 0.04005 Eigenvalues --- 0.04351 0.04658 0.04862 0.05011 0.05320 Eigenvalues --- 0.05474 0.05535 0.06128 0.06255 0.07073 Eigenvalues --- 0.07323 0.07427 0.07511 0.07989 0.08695 Eigenvalues --- 0.09443 0.10834 0.11435 0.12585 0.15941 Eigenvalues --- 0.15996 0.17058 0.18795 0.21440 0.23549 Eigenvalues --- 0.26659 0.27039 0.28147 0.28826 0.28847 Eigenvalues --- 0.30820 0.32881 0.33072 0.33167 0.33457 Eigenvalues --- 0.33518 0.33598 0.33650 0.33691 0.35992 Eigenvalues --- 0.36962 0.37234 0.37685 0.51592 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 1 RFO step: Lambda=-4.49297382D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.96103 -0.93315 -0.23874 0.21085 Iteration 1 RMS(Cart)= 0.00261050 RMS(Int)= 0.00000875 Iteration 2 RMS(Cart)= 0.00000771 RMS(Int)= 0.00000386 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000386 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92785 -0.00001 -0.00025 0.00000 -0.00025 2.92760 R2 2.08269 -0.00002 -0.00007 -0.00006 -0.00014 2.08255 R3 2.07937 0.00001 0.00009 0.00002 0.00011 2.07948 R4 2.90918 -0.00002 0.00019 -0.00028 -0.00009 2.90908 R5 2.98710 -0.00004 -0.00003 -0.00023 -0.00025 2.98685 R6 2.86841 -0.00003 0.00018 -0.00014 0.00005 2.86845 R7 2.09305 0.00001 0.00028 -0.00009 0.00019 2.09324 R8 2.86002 -0.00003 0.00009 -0.00027 -0.00018 2.85984 R9 2.09179 -0.00003 0.00010 -0.00021 -0.00011 2.09169 R10 2.91080 -0.00004 0.00024 -0.00028 -0.00004 2.91077 R11 2.74012 0.00004 0.00041 0.00007 0.00048 2.74060 R12 2.02406 0.00008 0.00030 0.00025 0.00054 2.02461 R13 3.87765 -0.00006 -0.00120 -0.00118 -0.00238 3.87527 R14 2.56030 -0.00012 -0.00007 -0.00038 -0.00045 2.55985 R15 2.01586 0.00000 0.00011 -0.00004 0.00007 2.01593 R16 2.04148 -0.00001 0.00010 -0.00009 0.00001 2.04149 R17 2.08778 0.00000 0.00001 -0.00007 -0.00007 2.08771 R18 2.07890 0.00002 0.00013 0.00000 0.00013 2.07903 R19 2.90797 -0.00002 0.00002 -0.00010 -0.00008 2.90788 R20 2.08249 -0.00003 0.00001 -0.00022 -0.00021 2.08228 R21 2.08142 0.00003 0.00025 0.00002 0.00027 2.08169 A1 1.92950 0.00001 0.00019 0.00013 0.00031 1.92981 A2 1.93044 0.00001 -0.00012 0.00015 0.00004 1.93048 A3 1.87903 -0.00001 -0.00010 0.00004 -0.00005 1.87898 A4 1.86096 0.00000 -0.00003 0.00002 -0.00001 1.86095 A5 1.92997 0.00000 0.00031 -0.00025 0.00006 1.93003 A6 1.93467 -0.00001 -0.00024 -0.00010 -0.00034 1.93432 A7 1.85832 -0.00001 0.00020 -0.00013 0.00007 1.85839 A8 1.99850 0.00002 0.00033 -0.00001 0.00032 1.99882 A9 1.88620 0.00002 0.00031 0.00014 0.00045 1.88665 A10 1.82060 -0.00001 0.00017 0.00000 0.00017 1.82077 A11 1.93386 0.00000 -0.00064 0.00001 -0.00064 1.93322 A12 1.96305 -0.00002 -0.00039 -0.00002 -0.00042 1.96264 A13 1.81156 0.00000 0.00010 -0.00002 0.00009 1.81164 A14 1.94785 -0.00001 -0.00030 0.00003 -0.00027 1.94758 A15 1.86372 0.00002 0.00019 0.00000 0.00020 1.86392 A16 1.93178 0.00003 0.00054 -0.00025 0.00030 1.93207 A17 1.98234 -0.00003 -0.00054 0.00008 -0.00047 1.98187 A18 1.92328 0.00000 -0.00002 0.00015 0.00013 1.92342 A19 1.85999 -0.00002 -0.00011 -0.00010 -0.00020 1.85979 A20 2.05881 -0.00001 -0.00081 -0.00041 -0.00124 2.05757 A21 1.76927 0.00011 0.00239 0.00138 0.00377 1.77304 A22 2.10120 -0.00002 -0.00126 -0.00054 -0.00181 2.09939 A23 1.64411 0.00007 0.00254 0.00127 0.00380 1.64792 A24 1.95985 -0.00009 -0.00147 -0.00095 -0.00241 1.95744 A25 1.92699 0.00002 -0.00002 0.00008 0.00007 1.92705 A26 2.11259 -0.00001 0.00007 -0.00009 -0.00002 2.11257 A27 2.24173 0.00000 0.00006 -0.00003 0.00003 2.24176 A28 1.96656 0.00000 0.00017 0.00002 0.00019 1.96675 A29 2.12881 -0.00001 -0.00013 -0.00007 -0.00020 2.12861 A30 2.18747 0.00001 -0.00006 0.00008 0.00001 2.18749 A31 1.91589 0.00000 0.00027 -0.00015 0.00012 1.91601 A32 1.94852 -0.00001 -0.00024 -0.00003 -0.00027 1.94825 A33 1.87234 0.00000 0.00021 -0.00011 0.00010 1.87244 A34 1.86483 0.00000 -0.00011 0.00008 -0.00003 1.86480 A35 1.91559 0.00000 0.00005 0.00001 0.00006 1.91565 A36 1.94698 0.00000 -0.00016 0.00019 0.00003 1.94701 A37 1.85918 -0.00001 0.00001 -0.00007 -0.00005 1.85913 A38 1.92799 0.00000 0.00050 -0.00024 0.00026 1.92825 A39 1.94318 0.00000 -0.00039 0.00013 -0.00026 1.94292 A40 1.93135 0.00001 0.00047 -0.00012 0.00035 1.93170 A41 1.94084 0.00000 -0.00054 0.00031 -0.00023 1.94061 A42 1.86247 0.00000 -0.00004 -0.00001 -0.00005 1.86241 D1 -2.18338 0.00001 -0.00169 0.00045 -0.00125 -2.18463 D2 -0.18122 0.00000 -0.00119 0.00036 -0.00082 -0.18204 D3 2.02145 0.00001 -0.00121 0.00044 -0.00077 2.02068 D4 2.04265 0.00000 -0.00170 0.00024 -0.00146 2.04119 D5 -2.23837 -0.00001 -0.00119 0.00016 -0.00103 -2.23940 D6 -0.03571 0.00000 -0.00121 0.00023 -0.00098 -0.03669 D7 -0.07352 0.00000 -0.00127 0.00024 -0.00103 -0.07455 D8 1.92864 0.00000 -0.00076 0.00016 -0.00060 1.92805 D9 -2.15188 0.00000 -0.00078 0.00024 -0.00055 -2.15242 D10 -1.78075 0.00000 -0.00010 0.00029 0.00019 -1.78055 D11 2.43786 0.00001 0.00002 0.00030 0.00033 2.43818 D12 0.29980 0.00000 0.00023 0.00016 0.00039 0.30019 D13 0.32882 0.00000 0.00025 0.00033 0.00058 0.32939 D14 -1.73577 0.00001 0.00037 0.00034 0.00071 -1.73506 D15 2.40936 0.00000 0.00058 0.00019 0.00078 2.41014 D16 2.38891 0.00000 0.00026 0.00014 0.00039 2.38930 D17 0.32433 0.00000 0.00038 0.00015 0.00052 0.32485 D18 -1.81373 0.00000 0.00059 0.00000 0.00059 -1.81314 D19 1.92090 -0.00004 0.00139 -0.00050 0.00089 1.92179 D20 -2.28125 -0.00001 0.00194 -0.00078 0.00116 -2.28010 D21 -0.17844 -0.00001 0.00187 -0.00058 0.00129 -0.17715 D22 -0.19890 -0.00005 0.00083 -0.00043 0.00040 -0.19850 D23 1.88214 -0.00002 0.00138 -0.00071 0.00067 1.88280 D24 -2.29824 -0.00002 0.00131 -0.00051 0.00080 -2.29744 D25 -2.31532 -0.00002 0.00153 -0.00040 0.00113 -2.31419 D26 -0.23429 0.00001 0.00209 -0.00069 0.00140 -0.23289 D27 1.86852 0.00001 0.00202 -0.00049 0.00153 1.87005 D28 -1.76362 0.00007 -0.00163 0.00026 -0.00138 -1.76500 D29 0.66358 0.00000 -0.00459 -0.00113 -0.00573 0.65785 D30 2.81053 -0.00004 -0.00511 -0.00153 -0.00665 2.80388 D31 0.26047 0.00006 -0.00112 0.00010 -0.00102 0.25945 D32 2.68767 -0.00001 -0.00408 -0.00129 -0.00537 2.68230 D33 -1.44857 -0.00004 -0.00460 -0.00169 -0.00629 -1.45486 D34 2.35739 0.00004 -0.00200 0.00009 -0.00191 2.35548 D35 -1.49860 -0.00003 -0.00496 -0.00130 -0.00626 -1.50485 D36 0.64835 -0.00006 -0.00548 -0.00170 -0.00718 0.64118 D37 0.06660 0.00001 -0.00029 0.00062 0.00033 0.06693 D38 -3.01445 0.00002 -0.00207 0.00113 -0.00094 -3.01539 D39 -2.02539 0.00001 -0.00027 0.00071 0.00045 -2.02495 D40 1.17674 0.00001 -0.00204 0.00122 -0.00082 1.17592 D41 2.08364 0.00002 -0.00026 0.00065 0.00039 2.08403 D42 -0.99741 0.00002 -0.00204 0.00116 -0.00088 -0.99829 D43 0.36231 0.00001 -0.00179 0.00069 -0.00109 0.36122 D44 -1.73612 0.00000 -0.00264 0.00101 -0.00163 -1.73775 D45 2.48097 0.00000 -0.00267 0.00110 -0.00156 2.47941 D46 -1.62369 0.00002 -0.00174 0.00067 -0.00107 -1.62477 D47 2.56106 0.00001 -0.00260 0.00099 -0.00161 2.55945 D48 0.49498 0.00001 -0.00262 0.00108 -0.00155 0.49343 D49 2.48077 0.00001 -0.00204 0.00082 -0.00122 2.47955 D50 0.38234 0.00000 -0.00290 0.00114 -0.00176 0.38058 D51 -1.68375 0.00000 -0.00292 0.00123 -0.00169 -1.68544 D52 -0.23872 -0.00006 0.00102 0.00030 0.00131 -0.23741 D53 2.92958 -0.00004 0.00186 -0.00065 0.00121 2.93079 D54 -2.64496 0.00000 0.00382 0.00166 0.00548 -2.63948 D55 0.52335 0.00002 0.00467 0.00071 0.00538 0.52873 D56 1.56222 0.00007 0.00434 0.00214 0.00649 1.56871 D57 -1.55265 0.00009 0.00518 0.00120 0.00638 -1.54627 D58 0.10533 0.00003 -0.00043 -0.00059 -0.00101 0.10431 D59 -3.06404 0.00001 -0.00131 0.00040 -0.00091 -3.06495 D60 -3.10250 0.00003 0.00152 -0.00115 0.00037 -3.10213 D61 0.01131 0.00001 0.00064 -0.00016 0.00048 0.01179 D62 -0.41190 -0.00001 0.00099 -0.00052 0.00046 -0.41144 D63 1.68436 0.00000 0.00187 -0.00093 0.00094 1.68531 D64 -2.53206 0.00000 0.00178 -0.00082 0.00095 -2.53111 D65 1.66883 0.00000 0.00146 -0.00076 0.00070 1.66953 D66 -2.51809 0.00000 0.00234 -0.00116 0.00118 -2.51691 D67 -0.45132 0.00000 0.00225 -0.00106 0.00119 -0.45013 D68 -2.55092 0.00000 0.00125 -0.00054 0.00072 -2.55020 D69 -0.45465 0.00000 0.00213 -0.00094 0.00120 -0.45345 D70 1.61212 0.00001 0.00204 -0.00083 0.00120 1.61332 Item Value Threshold Converged? Maximum Force 0.000118 0.000450 YES RMS Force 0.000029 0.000300 YES Maximum Displacement 0.022039 0.001800 NO RMS Displacement 0.002610 0.001200 NO Predicted change in Energy=-1.311474D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.216454 1.316326 -0.046093 2 6 0 0.005670 0.683080 0.664886 3 6 0 -0.157938 -0.883041 0.528104 4 6 0 1.340966 0.980020 0.006939 5 6 0 0.941221 -1.278129 -0.434194 6 6 0 1.698460 -0.201506 -0.754278 7 1 0 -0.888008 2.035098 -0.814193 8 1 0 -0.027277 -1.392749 1.501907 9 1 0 1.010392 -2.273515 -0.811627 10 1 0 -1.831928 1.880698 0.670558 11 1 0 -0.018806 0.989026 1.729213 12 1 0 1.488459 1.956104 -0.409419 13 1 0 2.505076 -0.196377 -1.472899 14 6 0 -2.028209 0.174897 -0.684848 15 1 0 -1.824125 0.132699 -1.769784 16 1 0 -3.110791 0.333689 -0.570019 17 6 0 -1.575373 -1.136356 -0.018952 18 1 0 -2.260099 -1.414376 0.798376 19 1 0 -1.584127 -1.971435 -0.737319 20 3 0 2.650068 0.585375 1.535301 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.549219 0.000000 3 C 2.507464 1.580574 0.000000 4 C 2.579983 1.517920 2.447309 0.000000 5 C 3.396672 2.435071 1.513361 2.335301 0.000000 6 C 3.361854 2.379508 2.356949 1.450262 1.354615 7 H 1.102038 2.194149 3.293979 2.599187 3.803676 8 H 3.339092 2.238472 1.106873 3.120425 2.167860 9 H 4.293232 3.454129 2.256832 3.371175 1.066787 10 H 1.100415 2.193419 3.234315 3.364352 4.346150 11 H 2.166380 1.107697 2.228599 2.194377 3.277495 12 H 2.803190 2.230108 3.413256 1.071376 3.280296 13 H 4.263078 3.404497 3.401054 2.220132 2.166734 14 C 1.539420 2.493331 2.467468 3.532440 3.315362 15 H 2.177464 3.094946 3.014664 3.727265 3.379553 16 H 2.197404 3.370371 3.377225 4.535280 4.362936 17 C 2.478953 2.505530 1.540312 3.603436 2.554559 18 H 3.042870 3.090446 2.185050 4.396269 3.433110 19 H 3.379697 3.397071 2.195430 4.221514 2.636274 20 Li 4.240883 2.785678 3.324994 2.050703 3.204951 6 7 8 9 10 6 C 0.000000 7 H 3.419913 0.000000 8 H 3.080195 4.225555 0.000000 9 H 2.184021 4.708298 2.684203 0.000000 10 H 4.339283 1.766156 3.829277 5.247203 0.000000 11 H 3.245628 2.884215 2.392612 4.261372 2.281062 12 H 2.195065 2.411986 4.143119 4.275510 3.492421 13 H 1.080311 4.114170 4.085780 2.643078 5.264813 14 C 3.746273 2.185666 3.353079 3.904342 2.187558 15 H 3.681244 2.325638 4.032322 3.839585 3.001805 16 H 4.842446 2.809836 4.096526 4.882626 2.359610 17 C 3.483193 3.341108 2.185257 2.933878 3.105457 18 H 4.421762 4.047454 2.341136 3.745175 3.325235 19 H 3.729385 4.067284 2.787973 2.613101 4.108827 20 Li 2.601329 4.487738 3.329004 4.045968 4.744884 11 12 13 14 15 11 H 0.000000 12 H 2.789415 0.000000 13 H 4.246020 2.607235 0.000000 14 C 3.244718 3.951647 4.616226 0.000000 15 H 4.029325 4.018534 4.351829 1.104771 0.000000 16 H 3.908492 4.879664 5.712629 1.100175 1.770690 17 C 3.161682 4.370679 4.432560 1.538786 2.176647 18 H 3.415581 5.183685 5.417482 2.186210 3.029680 19 H 4.159128 4.997386 4.518129 2.192420 2.356048 20 Li 2.706183 2.647671 3.111499 5.194596 5.580941 16 17 18 19 20 16 H 0.000000 17 C 2.195955 0.000000 18 H 2.377376 1.101894 0.000000 19 H 2.769890 1.101583 1.767940 0.000000 20 Li 6.138665 4.820208 5.352738 5.443389 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 1.070749 -1.372338 -0.141756 2 6 0 -0.175221 -0.780536 0.563515 3 6 0 0.080411 0.773608 0.695812 4 6 0 -1.460562 -0.882829 -0.237433 5 6 0 -0.907401 1.385725 -0.273623 6 6 0 -1.687850 0.424389 -0.822908 7 1 0 0.774954 -1.938528 -1.039766 8 1 0 -0.109478 1.131328 1.725931 9 1 0 -0.891457 2.430428 -0.488972 10 1 0 1.590435 -2.081183 0.520345 11 1 0 -0.260871 -1.250905 1.562720 12 1 0 -1.620765 -1.769642 -0.816867 13 1 0 -2.426871 0.584784 -1.594396 14 6 0 1.993649 -0.199979 -0.520760 15 1 0 1.888858 0.025416 -1.597205 16 1 0 3.052179 -0.444962 -0.347897 17 6 0 1.551879 1.016967 0.310952 18 1 0 2.174989 1.117904 1.214122 19 1 0 1.667251 1.952216 -0.259559 20 3 0 -2.877716 -0.648964 1.226248 --------------------------------------------------------------------- Rotational constants (GHZ): 3.1192357 1.6840239 1.3860805 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 222.4840674244 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: "\\icnas1.cc.ic.ac.uk\ams1015\3rd Year Comp Labs\Further Work\fwprod_GS_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000848 0.000083 0.000447 Ang= -0.11 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=903779. 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) = 0.301639332364E-01 A.U. after 11 cycles NFock= 10 Conv=0.33D-08 -V/T= 1.0011 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000007222 0.000016245 0.000008495 2 6 0.000003020 0.000037794 0.000013680 3 6 -0.000071363 -0.000021751 0.000017735 4 6 -0.000015828 -0.000089051 0.000139773 5 6 0.000044096 0.000018870 0.000008552 6 6 0.000000815 -0.000042328 -0.000111991 7 1 0.000000036 0.000003797 -0.000009373 8 1 0.000029635 -0.000002989 -0.000014998 9 1 -0.000012734 -0.000007015 -0.000015867 10 1 0.000006177 0.000007168 0.000000858 11 1 -0.000009438 -0.000000865 -0.000030091 12 1 0.000040230 0.000052393 0.000003021 13 1 0.000000284 0.000009307 0.000018000 14 6 -0.000042044 -0.000005322 -0.000012018 15 1 0.000010543 -0.000001399 -0.000006896 16 1 0.000003750 -0.000006958 -0.000010969 17 6 0.000009860 -0.000033746 -0.000021494 18 1 -0.000000348 0.000014020 0.000010869 19 1 -0.000015807 -0.000000332 0.000027729 20 3 0.000026338 0.000052162 -0.000015015 ------------------------------------------------------------------- Cartesian Forces: Max 0.000139773 RMS 0.000033867 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000061493 RMS 0.000015882 Search for a local minimum. Step number 5 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -1.98D-06 DEPred=-1.31D-06 R= 1.51D+00 TightC=F SS= 1.41D+00 RLast= 2.22D-02 DXNew= 5.0454D-01 6.6492D-02 Trust test= 1.51D+00 RLast= 2.22D-02 DXMaxT set to 3.00D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00220 0.00288 0.00627 0.01409 0.01915 Eigenvalues --- 0.01958 0.02286 0.02733 0.03904 0.04000 Eigenvalues --- 0.04331 0.04656 0.04807 0.04862 0.05150 Eigenvalues --- 0.05397 0.05491 0.05657 0.06276 0.07076 Eigenvalues --- 0.07319 0.07429 0.07508 0.08006 0.08574 Eigenvalues --- 0.09442 0.10743 0.11425 0.12528 0.15944 Eigenvalues --- 0.15999 0.17053 0.18878 0.21440 0.23544 Eigenvalues --- 0.26715 0.27071 0.28182 0.28807 0.28930 Eigenvalues --- 0.30883 0.32926 0.33097 0.33172 0.33459 Eigenvalues --- 0.33554 0.33634 0.33652 0.33776 0.36021 Eigenvalues --- 0.36834 0.37336 0.37703 0.51473 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 1 RFO step: Lambda=-1.44580415D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.53912 -0.41775 -0.38689 0.27865 -0.01314 Iteration 1 RMS(Cart)= 0.00151178 RMS(Int)= 0.00000280 Iteration 2 RMS(Cart)= 0.00000147 RMS(Int)= 0.00000257 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000257 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92760 0.00003 -0.00015 0.00026 0.00011 2.92771 R2 2.08255 0.00001 -0.00011 0.00010 -0.00002 2.08253 R3 2.07948 0.00000 0.00005 -0.00001 0.00004 2.07952 R4 2.90908 0.00004 0.00006 0.00017 0.00022 2.90930 R5 2.98685 0.00003 0.00011 -0.00003 0.00009 2.98694 R6 2.86845 0.00001 -0.00001 0.00006 0.00006 2.86851 R7 2.09324 -0.00003 0.00011 -0.00018 -0.00006 2.09318 R8 2.85984 0.00004 0.00007 0.00011 0.00018 2.86001 R9 2.09169 -0.00001 -0.00005 -0.00002 -0.00008 2.09161 R10 2.91077 0.00001 0.00005 -0.00004 0.00001 2.91077 R11 2.74060 0.00006 0.00038 0.00007 0.00045 2.74105 R12 2.02461 0.00005 0.00034 0.00007 0.00041 2.02501 R13 3.87527 0.00000 -0.00117 0.00023 -0.00094 3.87432 R14 2.55985 0.00000 -0.00013 0.00002 -0.00011 2.55974 R15 2.01593 0.00001 0.00004 0.00003 0.00007 2.01600 R16 2.04149 -0.00001 0.00002 -0.00006 -0.00004 2.04145 R17 2.08771 0.00001 -0.00004 0.00004 0.00001 2.08772 R18 2.07903 -0.00001 0.00009 -0.00007 0.00002 2.07905 R19 2.90788 0.00002 -0.00002 0.00005 0.00003 2.90791 R20 2.08228 0.00000 -0.00013 0.00007 -0.00006 2.08221 R21 2.08169 -0.00002 0.00021 -0.00019 0.00002 2.08171 A1 1.92981 0.00000 0.00006 0.00003 0.00008 1.92989 A2 1.93048 0.00000 0.00005 -0.00003 0.00002 1.93050 A3 1.87898 0.00000 0.00000 -0.00004 -0.00003 1.87895 A4 1.86095 0.00000 0.00002 -0.00004 -0.00003 1.86092 A5 1.93003 0.00000 0.00001 -0.00005 -0.00005 1.92999 A6 1.93432 0.00000 -0.00013 0.00013 0.00001 1.93433 A7 1.85839 -0.00001 -0.00017 -0.00004 -0.00021 1.85818 A8 1.99882 0.00001 0.00004 0.00002 0.00005 1.99887 A9 1.88665 0.00000 0.00035 -0.00011 0.00024 1.88689 A10 1.82077 0.00000 -0.00011 0.00005 -0.00005 1.82072 A11 1.93322 0.00001 -0.00003 -0.00001 -0.00004 1.93318 A12 1.96264 -0.00001 -0.00011 0.00008 -0.00002 1.96261 A13 1.81164 -0.00001 -0.00011 -0.00008 -0.00018 1.81146 A14 1.94758 0.00000 0.00004 -0.00004 0.00000 1.94758 A15 1.86392 0.00001 -0.00007 -0.00006 -0.00012 1.86380 A16 1.93207 0.00000 0.00016 -0.00032 -0.00016 1.93191 A17 1.98187 0.00000 -0.00017 0.00038 0.00020 1.98207 A18 1.92342 0.00000 0.00013 0.00011 0.00024 1.92366 A19 1.85979 0.00000 -0.00024 0.00002 -0.00021 1.85957 A20 2.05757 0.00000 -0.00064 0.00008 -0.00057 2.05700 A21 1.77304 0.00005 0.00174 0.00045 0.00219 1.77523 A22 2.09939 -0.00001 -0.00077 -0.00010 -0.00088 2.09851 A23 1.64792 0.00003 0.00158 0.00047 0.00204 1.64996 A24 1.95744 -0.00005 -0.00079 -0.00078 -0.00156 1.95587 A25 1.92705 0.00001 -0.00002 0.00009 0.00007 1.92713 A26 2.11257 -0.00001 0.00000 -0.00006 -0.00006 2.11251 A27 2.24176 0.00000 0.00003 -0.00001 0.00002 2.24178 A28 1.96675 -0.00001 -0.00001 -0.00005 -0.00006 1.96669 A29 2.12861 -0.00001 -0.00005 -0.00008 -0.00012 2.12849 A30 2.18749 0.00002 0.00006 0.00012 0.00018 2.18767 A31 1.91601 0.00000 0.00005 -0.00002 0.00003 1.91603 A32 1.94825 0.00000 -0.00011 0.00018 0.00007 1.94832 A33 1.87244 0.00000 -0.00004 -0.00016 -0.00020 1.87224 A34 1.86480 0.00000 0.00000 0.00002 0.00003 1.86483 A35 1.91565 0.00000 -0.00003 -0.00001 -0.00003 1.91562 A36 1.94701 0.00000 0.00013 -0.00002 0.00011 1.94712 A37 1.85913 0.00000 -0.00040 0.00003 -0.00037 1.85877 A38 1.92825 0.00000 0.00020 -0.00021 -0.00002 1.92823 A39 1.94292 0.00000 0.00004 0.00017 0.00021 1.94312 A40 1.93170 0.00000 0.00016 -0.00017 -0.00001 1.93169 A41 1.94061 0.00000 0.00002 0.00021 0.00023 1.94084 A42 1.86241 0.00000 -0.00001 -0.00002 -0.00003 1.86239 D1 -2.18463 0.00000 0.00085 0.00021 0.00105 -2.18358 D2 -0.18204 0.00001 0.00062 0.00026 0.00088 -0.18115 D3 2.02068 0.00000 0.00079 0.00030 0.00109 2.02177 D4 2.04119 0.00000 0.00076 0.00026 0.00102 2.04222 D5 -2.23940 0.00001 0.00054 0.00031 0.00086 -2.23855 D6 -0.03669 0.00000 0.00071 0.00035 0.00106 -0.03563 D7 -0.07455 0.00000 0.00089 0.00014 0.00103 -0.07352 D8 1.92805 0.00001 0.00067 0.00019 0.00086 1.92890 D9 -2.15242 0.00000 0.00083 0.00023 0.00106 -2.15136 D10 -1.78055 0.00000 0.00028 0.00035 0.00063 -1.77993 D11 2.43818 0.00000 0.00031 0.00022 0.00053 2.43871 D12 0.30019 0.00000 0.00025 0.00024 0.00048 0.30068 D13 0.32939 0.00000 0.00035 0.00033 0.00068 0.33007 D14 -1.73506 0.00000 0.00038 0.00020 0.00058 -1.73447 D15 2.41014 0.00000 0.00032 0.00022 0.00054 2.41068 D16 2.38930 0.00000 0.00029 0.00033 0.00062 2.38992 D17 0.32485 0.00000 0.00033 0.00020 0.00052 0.32537 D18 -1.81314 0.00000 0.00026 0.00021 0.00048 -1.81266 D19 1.92179 0.00000 -0.00196 -0.00011 -0.00207 1.91972 D20 -2.28010 -0.00001 -0.00182 -0.00056 -0.00238 -2.28247 D21 -0.17715 0.00000 -0.00168 -0.00048 -0.00216 -0.17931 D22 -0.19850 -0.00001 -0.00186 -0.00014 -0.00201 -0.20050 D23 1.88280 -0.00002 -0.00172 -0.00059 -0.00231 1.88049 D24 -2.29744 -0.00001 -0.00159 -0.00051 -0.00209 -2.29953 D25 -2.31419 0.00000 -0.00166 -0.00027 -0.00193 -2.31612 D26 -0.23289 -0.00001 -0.00151 -0.00072 -0.00223 -0.23512 D27 1.87005 -0.00001 -0.00138 -0.00064 -0.00201 1.86804 D28 -1.76500 0.00003 0.00187 -0.00006 0.00181 -1.76319 D29 0.65785 0.00001 -0.00028 -0.00011 -0.00039 0.65746 D30 2.80388 -0.00002 -0.00033 -0.00071 -0.00105 2.80283 D31 0.25945 0.00002 0.00161 -0.00006 0.00155 0.26100 D32 2.68230 0.00000 -0.00054 -0.00011 -0.00065 2.68165 D33 -1.45486 -0.00003 -0.00059 -0.00072 -0.00131 -1.45617 D34 2.35548 0.00003 0.00145 0.00001 0.00146 2.35694 D35 -1.50485 0.00001 -0.00070 -0.00005 -0.00074 -1.50560 D36 0.64118 -0.00002 -0.00075 -0.00065 -0.00140 0.63977 D37 0.06693 0.00000 0.00149 0.00034 0.00182 0.06875 D38 -3.01539 0.00001 0.00136 -0.00005 0.00131 -3.01408 D39 -2.02495 0.00000 0.00142 0.00058 0.00201 -2.02294 D40 1.17592 0.00001 0.00129 0.00020 0.00150 1.17742 D41 2.08403 0.00000 0.00126 0.00040 0.00167 2.08570 D42 -0.99829 0.00001 0.00113 0.00002 0.00116 -0.99713 D43 0.36122 0.00001 0.00180 0.00066 0.00247 0.36369 D44 -1.73775 0.00001 0.00174 0.00097 0.00272 -1.73504 D45 2.47941 0.00001 0.00160 0.00103 0.00263 2.48204 D46 -1.62477 0.00001 0.00206 0.00059 0.00265 -1.62211 D47 2.55945 0.00001 0.00200 0.00090 0.00290 2.56235 D48 0.49343 0.00001 0.00186 0.00096 0.00282 0.49625 D49 2.47955 0.00001 0.00188 0.00065 0.00253 2.48209 D50 0.38058 0.00001 0.00182 0.00096 0.00278 0.38336 D51 -1.68544 0.00001 0.00167 0.00102 0.00270 -1.68274 D52 -0.23741 -0.00002 -0.00077 0.00031 -0.00046 -0.23787 D53 2.93079 -0.00002 -0.00096 0.00047 -0.00049 2.93030 D54 -2.63948 -0.00001 0.00137 0.00028 0.00164 -2.63783 D55 0.52873 0.00000 0.00118 0.00043 0.00161 0.53034 D56 1.56871 0.00004 0.00154 0.00094 0.00248 1.57119 D57 -1.54627 0.00005 0.00135 0.00110 0.00245 -1.54383 D58 0.10431 0.00002 -0.00050 -0.00042 -0.00091 0.10340 D59 -3.06495 0.00001 -0.00030 -0.00058 -0.00089 -3.06584 D60 -3.10213 0.00001 -0.00036 0.00000 -0.00036 -3.10248 D61 0.01179 0.00000 -0.00016 -0.00017 -0.00033 0.01146 D62 -0.41144 0.00000 -0.00126 -0.00056 -0.00182 -0.41326 D63 1.68531 0.00000 -0.00117 -0.00090 -0.00207 1.68323 D64 -2.53111 -0.00001 -0.00106 -0.00091 -0.00197 -2.53307 D65 1.66953 0.00000 -0.00124 -0.00069 -0.00192 1.66761 D66 -2.51691 0.00000 -0.00115 -0.00102 -0.00217 -2.51908 D67 -0.45013 -0.00001 -0.00104 -0.00103 -0.00207 -0.45220 D68 -2.55020 0.00000 -0.00117 -0.00067 -0.00184 -2.55204 D69 -0.45345 -0.00001 -0.00109 -0.00101 -0.00210 -0.45555 D70 1.61332 -0.00001 -0.00098 -0.00102 -0.00199 1.61133 Item Value Threshold Converged? Maximum Force 0.000061 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.006583 0.001800 NO RMS Displacement 0.001512 0.001200 NO Predicted change in Energy=-4.608001D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.216034 1.315953 -0.046663 2 6 0 0.005493 0.682619 0.665391 3 6 0 -0.158072 -0.883482 0.527799 4 6 0 1.341460 0.979694 0.008798 5 6 0 0.940274 -1.277596 -0.435973 6 6 0 1.698325 -0.201100 -0.754301 7 1 0 -0.886970 2.034212 -0.814965 8 1 0 -0.026030 -1.393789 1.501054 9 1 0 1.008569 -2.272434 -0.815111 10 1 0 -1.831762 1.880918 0.669336 11 1 0 -0.019896 0.988064 1.729805 12 1 0 1.488680 1.956084 -0.407491 13 1 0 2.505061 -0.195289 -1.472746 14 6 0 -2.027838 0.174365 -0.685351 15 1 0 -1.822648 0.131096 -1.770041 16 1 0 -3.110472 0.333770 -0.571759 17 6 0 -1.576125 -1.136460 -0.017820 18 1 0 -2.260513 -1.412330 0.800474 19 1 0 -1.586369 -1.972769 -0.734755 20 3 0 2.652045 0.587998 1.535977 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.549277 0.000000 3 C 2.507350 1.580620 0.000000 4 C 2.580100 1.517951 2.447321 0.000000 5 C 3.395250 2.435007 1.513454 2.335408 0.000000 6 C 3.360906 2.379530 2.357039 1.450499 1.354555 7 H 1.102029 2.194253 3.293516 2.599325 3.801385 8 H 3.339796 2.238481 1.106831 3.119339 2.167791 9 H 4.291374 3.454039 2.256910 3.371346 1.066823 10 H 1.100437 2.193500 3.234684 3.364201 4.345354 11 H 2.166586 1.107664 2.228586 2.194362 3.278068 12 H 2.802756 2.229940 3.413165 1.071591 3.279977 13 H 4.261938 3.404438 3.401186 2.220254 2.166760 14 C 1.539537 2.493443 2.467144 3.533067 3.313619 15 H 2.177591 3.094771 3.013346 3.727729 3.376076 16 H 2.197568 3.370678 3.377484 4.535852 4.361591 17 C 2.478877 2.505462 1.540316 3.604319 2.554806 18 H 3.041728 3.088988 2.185015 4.395764 3.433947 19 H 3.380283 3.397870 2.195591 4.223990 2.637510 20 Li 4.242251 2.787671 3.328428 2.050203 3.209234 6 7 8 9 10 6 C 0.000000 7 H 3.418194 0.000000 8 H 3.079372 4.225678 0.000000 9 H 2.184007 4.705344 2.684591 0.000000 10 H 4.338554 1.766149 3.830943 5.246083 0.000000 11 H 3.246101 2.884805 2.392819 4.262063 2.281368 12 H 2.194919 2.411608 4.142287 4.275164 3.491495 13 H 1.080287 4.112083 4.084888 2.643199 5.263762 14 C 3.745667 2.185730 3.353611 3.901721 2.187681 15 H 3.679584 2.325836 4.031523 3.834663 3.002086 16 H 4.841894 2.809736 4.098145 4.880370 2.359891 17 C 3.484154 3.341189 2.185404 2.933726 3.105174 18 H 4.422308 4.046594 2.341809 3.746570 3.323629 19 H 3.732079 4.068353 2.787242 2.613419 4.108843 20 Li 2.603387 4.488105 3.331784 4.051011 4.746286 11 12 13 14 15 11 H 0.000000 12 H 2.789426 0.000000 13 H 4.246418 2.606954 0.000000 14 C 3.244521 3.951915 4.615606 0.000000 15 H 4.029048 4.018958 4.350170 1.104775 0.000000 16 H 3.908574 4.879661 5.711908 1.100185 1.770719 17 C 3.160640 4.371351 4.433813 1.538800 2.176638 18 H 3.412611 5.182842 5.418433 2.186187 3.030089 19 H 4.158656 4.999892 4.521490 2.192606 2.356670 20 Li 2.708669 2.646156 3.112484 5.196796 5.582239 16 17 18 19 20 16 H 0.000000 17 C 2.196052 0.000000 18 H 2.377881 1.101860 0.000000 19 H 2.769400 1.101596 1.767905 0.000000 20 Li 6.141154 4.823428 5.354951 5.447743 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 1.068932 -1.372922 -0.143172 2 6 0 -0.175949 -0.780371 0.563518 3 6 0 0.081372 0.773520 0.696063 4 6 0 -1.462135 -0.881050 -0.236335 5 6 0 -0.904820 1.386563 -0.274580 6 6 0 -1.687219 0.426334 -0.822878 7 1 0 0.772025 -1.937618 -1.041745 8 1 0 -0.109501 1.131527 1.725856 9 1 0 -0.886742 2.431061 -0.490930 10 1 0 1.588086 -2.083263 0.517779 11 1 0 -0.261254 -1.250891 1.562644 12 1 0 -1.623000 -1.767636 -0.816330 13 1 0 -2.426181 0.587344 -1.594261 14 6 0 1.993173 -0.201162 -0.521233 15 1 0 1.887638 0.026150 -1.597208 16 1 0 3.051555 -0.447810 -0.349768 17 6 0 1.553600 1.014952 0.312882 18 1 0 2.176216 1.112370 1.216738 19 1 0 1.671440 1.951342 -0.255273 20 3 0 -2.880671 -0.649254 1.225636 --------------------------------------------------------------------- Rotational constants (GHZ): 3.1192299 1.6833972 1.3858449 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 222.4825364798 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: "\\icnas1.cc.ic.ac.uk\ams1015\3rd Year Comp Labs\Further Work\fwprod_GS_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000283 0.000035 0.000520 Ang= -0.07 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=903779. 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) = 0.301631123515E-01 A.U. after 10 cycles NFock= 9 Conv=0.99D-08 -V/T= 1.0011 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000029451 -0.000007226 0.000006845 2 6 0.000049877 -0.000009016 0.000032350 3 6 -0.000055965 0.000000601 -0.000042634 4 6 -0.000066710 -0.000030524 -0.000018517 5 6 0.000029464 0.000017546 0.000035855 6 6 -0.000004136 -0.000010636 -0.000006212 7 1 0.000003473 -0.000002010 -0.000006949 8 1 0.000021809 -0.000012409 -0.000006721 9 1 -0.000011624 0.000002676 -0.000008453 10 1 0.000015136 -0.000006490 -0.000008421 11 1 -0.000011724 0.000001843 -0.000033563 12 1 0.000032640 0.000001356 0.000032827 13 1 -0.000008498 0.000004134 0.000013961 14 6 -0.000026603 0.000020407 0.000016882 15 1 0.000011649 0.000004677 -0.000000010 16 1 0.000019871 -0.000007355 -0.000006688 17 6 0.000049312 -0.000021100 -0.000044581 18 1 -0.000010926 0.000009235 0.000025648 19 1 -0.000006527 0.000022358 0.000032879 20 3 -0.000001068 0.000021933 -0.000014498 ------------------------------------------------------------------- Cartesian Forces: Max 0.000066710 RMS 0.000023446 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000038311 RMS 0.000009382 Search for a local minimum. Step number 6 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -8.21D-07 DEPred=-4.61D-07 R= 1.78D+00 Trust test= 1.78D+00 RLast= 1.48D-02 DXMaxT set to 3.00D-01 ITU= 0 1 1 1 1 0 Eigenvalues --- 0.00174 0.00267 0.00506 0.01406 0.01855 Eigenvalues --- 0.02003 0.02286 0.02795 0.03923 0.03999 Eigenvalues --- 0.04376 0.04544 0.04683 0.04869 0.05094 Eigenvalues --- 0.05422 0.05531 0.05679 0.06417 0.07083 Eigenvalues --- 0.07316 0.07434 0.07514 0.08047 0.08656 Eigenvalues --- 0.09440 0.10692 0.11410 0.12479 0.15942 Eigenvalues --- 0.15984 0.17037 0.18921 0.21448 0.23565 Eigenvalues --- 0.26711 0.27071 0.28184 0.28864 0.29071 Eigenvalues --- 0.31157 0.32952 0.33049 0.33178 0.33470 Eigenvalues --- 0.33616 0.33633 0.33668 0.34003 0.35984 Eigenvalues --- 0.36965 0.37622 0.38183 0.51731 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-3.51224780D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.49925 -0.51402 -0.28540 0.37668 -0.07653 Iteration 1 RMS(Cart)= 0.00096343 RMS(Int)= 0.00000114 Iteration 2 RMS(Cart)= 0.00000061 RMS(Int)= 0.00000104 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92771 0.00000 0.00014 -0.00010 0.00004 2.92775 R2 2.08253 0.00000 0.00003 -0.00001 0.00001 2.08255 R3 2.07952 -0.00002 0.00000 -0.00006 -0.00007 2.07946 R4 2.90930 -0.00002 0.00004 -0.00007 -0.00003 2.90928 R5 2.98694 0.00000 -0.00004 0.00006 0.00001 2.98695 R6 2.86851 -0.00003 -0.00003 -0.00014 -0.00016 2.86835 R7 2.09318 -0.00003 -0.00011 -0.00002 -0.00014 2.09304 R8 2.86001 -0.00002 0.00002 -0.00001 0.00000 2.86002 R9 2.09161 0.00000 -0.00007 0.00007 0.00001 2.09161 R10 2.91077 -0.00003 -0.00011 -0.00005 -0.00016 2.91061 R11 2.74105 -0.00001 0.00006 0.00001 0.00007 2.74111 R12 2.02501 -0.00001 0.00010 -0.00004 0.00006 2.02507 R13 3.87432 -0.00002 -0.00011 -0.00036 -0.00047 3.87385 R14 2.55974 -0.00002 -0.00007 0.00002 -0.00004 2.55969 R15 2.01600 0.00000 0.00000 0.00002 0.00002 2.01602 R16 2.04145 -0.00002 -0.00005 -0.00001 -0.00006 2.04138 R17 2.08772 0.00000 0.00001 0.00001 0.00001 2.08774 R18 2.07905 -0.00002 -0.00003 -0.00005 -0.00008 2.07897 R19 2.90791 0.00000 0.00000 0.00000 0.00000 2.90791 R20 2.08221 0.00002 -0.00002 0.00012 0.00010 2.08231 R21 2.08171 -0.00004 -0.00008 -0.00007 -0.00015 2.08157 A1 1.92989 0.00000 0.00003 -0.00009 -0.00006 1.92983 A2 1.93050 0.00000 0.00004 -0.00003 0.00001 1.93051 A3 1.87895 0.00000 -0.00001 -0.00003 -0.00005 1.87890 A4 1.86092 0.00000 -0.00001 0.00005 0.00004 1.86096 A5 1.92999 0.00000 -0.00009 0.00002 -0.00007 1.92991 A6 1.93433 0.00000 0.00005 0.00009 0.00013 1.93446 A7 1.85818 0.00000 -0.00012 0.00000 -0.00012 1.85805 A8 1.99887 0.00000 -0.00001 -0.00013 -0.00014 1.99873 A9 1.88689 -0.00001 0.00005 -0.00006 -0.00001 1.88689 A10 1.82072 0.00000 -0.00006 0.00004 -0.00002 1.82070 A11 1.93318 0.00001 0.00006 0.00010 0.00016 1.93333 A12 1.96261 0.00000 0.00007 0.00006 0.00013 1.96274 A13 1.81146 0.00000 -0.00010 0.00001 -0.00009 1.81137 A14 1.94758 0.00000 0.00004 0.00004 0.00009 1.94766 A15 1.86380 0.00000 -0.00009 -0.00004 -0.00013 1.86367 A16 1.93191 -0.00001 -0.00019 -0.00013 -0.00032 1.93159 A17 1.98207 0.00001 0.00021 0.00011 0.00033 1.98240 A18 1.92366 0.00000 0.00012 0.00001 0.00013 1.92379 A19 1.85957 0.00000 -0.00007 0.00002 -0.00005 1.85953 A20 2.05700 0.00001 -0.00004 0.00007 0.00003 2.05702 A21 1.77523 0.00001 0.00045 0.00010 0.00055 1.77578 A22 2.09851 0.00000 -0.00013 0.00009 -0.00004 2.09848 A23 1.64996 0.00000 0.00037 0.00015 0.00051 1.65047 A24 1.95587 -0.00003 -0.00041 -0.00043 -0.00084 1.95503 A25 1.92713 0.00000 0.00005 -0.00004 0.00001 1.92713 A26 2.11251 0.00000 -0.00004 0.00000 -0.00005 2.11247 A27 2.24178 0.00000 0.00000 0.00003 0.00003 2.24181 A28 1.96669 0.00000 -0.00007 0.00003 -0.00004 1.96665 A29 2.12849 -0.00001 -0.00003 -0.00003 -0.00006 2.12843 A30 2.18767 0.00000 0.00011 -0.00001 0.00010 2.18777 A31 1.91603 0.00000 -0.00004 -0.00005 -0.00009 1.91594 A32 1.94832 0.00000 0.00009 0.00003 0.00013 1.94845 A33 1.87224 0.00000 -0.00015 -0.00001 -0.00017 1.87208 A34 1.86483 0.00000 0.00004 0.00003 0.00007 1.86490 A35 1.91562 0.00000 -0.00001 0.00000 -0.00001 1.91561 A36 1.94712 0.00000 0.00007 0.00000 0.00007 1.94719 A37 1.85877 0.00001 -0.00013 -0.00008 -0.00021 1.85855 A38 1.92823 0.00000 -0.00014 0.00002 -0.00013 1.92811 A39 1.94312 0.00000 0.00015 0.00005 0.00020 1.94332 A40 1.93169 0.00000 -0.00009 -0.00004 -0.00013 1.93155 A41 1.94084 0.00000 0.00022 0.00000 0.00022 1.94106 A42 1.86239 0.00000 0.00000 0.00005 0.00006 1.86244 D1 -2.18358 0.00000 0.00079 -0.00011 0.00069 -2.18289 D2 -0.18115 0.00000 0.00064 -0.00013 0.00051 -0.18065 D3 2.02177 0.00000 0.00076 -0.00019 0.00057 2.02234 D4 2.04222 0.00000 0.00076 -0.00009 0.00067 2.04289 D5 -2.23855 0.00000 0.00061 -0.00012 0.00049 -2.23806 D6 -0.03563 0.00000 0.00073 -0.00018 0.00056 -0.03507 D7 -0.07352 0.00000 0.00069 -0.00016 0.00053 -0.07299 D8 1.92890 0.00000 0.00054 -0.00019 0.00035 1.92926 D9 -2.15136 0.00000 0.00066 -0.00024 0.00042 -2.15094 D10 -1.77993 0.00000 0.00030 0.00037 0.00067 -1.77926 D11 2.43871 0.00000 0.00021 0.00035 0.00056 2.43927 D12 0.30068 0.00000 0.00017 0.00033 0.00050 0.30118 D13 0.33007 0.00000 0.00027 0.00025 0.00052 0.33059 D14 -1.73447 0.00000 0.00019 0.00023 0.00041 -1.73406 D15 2.41068 0.00000 0.00015 0.00021 0.00036 2.41103 D16 2.38992 0.00000 0.00024 0.00037 0.00061 2.39053 D17 0.32537 0.00000 0.00015 0.00035 0.00050 0.32588 D18 -1.81266 0.00000 0.00011 0.00034 0.00045 -1.81221 D19 1.91972 0.00001 -0.00117 0.00005 -0.00112 1.91859 D20 -2.28247 -0.00001 -0.00143 -0.00008 -0.00151 -2.28398 D21 -0.17931 0.00000 -0.00132 -0.00007 -0.00139 -0.18070 D22 -0.20050 0.00001 -0.00107 0.00018 -0.00089 -0.20140 D23 1.88049 -0.00001 -0.00133 0.00005 -0.00128 1.87921 D24 -2.29953 0.00000 -0.00122 0.00006 -0.00116 -2.30069 D25 -2.31612 0.00000 -0.00115 0.00003 -0.00112 -2.31723 D26 -0.23512 -0.00001 -0.00141 -0.00010 -0.00151 -0.23663 D27 1.86804 -0.00001 -0.00130 -0.00008 -0.00138 1.86666 D28 -1.76319 0.00000 0.00111 -0.00017 0.00093 -1.76226 D29 0.65746 0.00001 0.00079 0.00006 0.00085 0.65831 D30 2.80283 -0.00001 0.00058 -0.00037 0.00021 2.80304 D31 0.26100 -0.00001 0.00092 -0.00022 0.00070 0.26170 D32 2.68165 0.00001 0.00061 0.00002 0.00062 2.68227 D33 -1.45617 -0.00001 0.00039 -0.00041 -0.00002 -1.45619 D34 2.35694 0.00000 0.00099 -0.00005 0.00094 2.35788 D35 -1.50560 0.00002 0.00068 0.00019 0.00086 -1.50473 D36 0.63977 -0.00001 0.00046 -0.00024 0.00022 0.64000 D37 0.06875 -0.00001 0.00089 -0.00009 0.00080 0.06955 D38 -3.01408 0.00000 0.00084 0.00002 0.00087 -3.01321 D39 -2.02294 0.00000 0.00099 -0.00008 0.00091 -2.02203 D40 1.17742 0.00001 0.00094 0.00004 0.00098 1.17839 D41 2.08570 -0.00001 0.00082 -0.00007 0.00074 2.08644 D42 -0.99713 0.00000 0.00077 0.00004 0.00081 -0.99632 D43 0.36369 0.00000 0.00145 0.00025 0.00171 0.36539 D44 -1.73504 0.00000 0.00173 0.00034 0.00207 -1.73297 D45 2.48204 0.00000 0.00172 0.00024 0.00195 2.48400 D46 -1.62211 0.00000 0.00152 0.00021 0.00173 -1.62038 D47 2.56235 0.00000 0.00179 0.00030 0.00209 2.56444 D48 0.49625 0.00000 0.00178 0.00019 0.00198 0.49822 D49 2.48209 0.00000 0.00152 0.00029 0.00181 2.48389 D50 0.38336 0.00001 0.00179 0.00038 0.00217 0.38553 D51 -1.68274 0.00001 0.00178 0.00027 0.00205 -1.68069 D52 -0.23787 0.00000 -0.00040 0.00018 -0.00022 -0.23809 D53 2.93030 0.00000 -0.00043 0.00021 -0.00022 2.93008 D54 -2.63783 -0.00001 -0.00012 -0.00005 -0.00017 -2.63800 D55 0.53034 -0.00001 -0.00015 -0.00002 -0.00017 0.53018 D56 1.57119 0.00001 0.00018 0.00033 0.00052 1.57171 D57 -1.54383 0.00001 0.00016 0.00037 0.00052 -1.54330 D58 0.10340 0.00000 -0.00034 -0.00006 -0.00040 0.10300 D59 -3.06584 0.00000 -0.00031 -0.00009 -0.00041 -3.06625 D60 -3.10248 -0.00001 -0.00029 -0.00018 -0.00047 -3.10296 D61 0.01146 -0.00001 -0.00026 -0.00022 -0.00048 0.01098 D62 -0.41326 0.00000 -0.00101 -0.00037 -0.00138 -0.41464 D63 1.68323 0.00000 -0.00132 -0.00042 -0.00174 1.68149 D64 -2.53307 0.00000 -0.00123 -0.00038 -0.00161 -2.53469 D65 1.66761 -0.00001 -0.00116 -0.00044 -0.00160 1.66601 D66 -2.51908 -0.00001 -0.00146 -0.00049 -0.00195 -2.52103 D67 -0.45220 -0.00001 -0.00138 -0.00045 -0.00183 -0.45403 D68 -2.55204 0.00000 -0.00107 -0.00041 -0.00147 -2.55352 D69 -0.45555 -0.00001 -0.00137 -0.00046 -0.00183 -0.45738 D70 1.61133 0.00000 -0.00129 -0.00042 -0.00171 1.60962 Item Value Threshold Converged? Maximum Force 0.000038 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.003829 0.001800 NO RMS Displacement 0.000963 0.001200 YES Predicted change in Energy=-1.194604D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.215863 1.315689 -0.047032 2 6 0 0.005371 0.682405 0.665615 3 6 0 -0.158049 -0.883678 0.527565 4 6 0 1.341470 0.979679 0.009579 5 6 0 0.939866 -1.277168 -0.436954 6 6 0 1.698129 -0.200610 -0.754467 7 1 0 -0.886392 2.033600 -0.815496 8 1 0 -0.025024 -1.394427 1.500459 9 1 0 1.007667 -2.271658 -0.817121 10 1 0 -1.831696 1.880993 0.668556 11 1 0 -0.020604 0.987745 1.729969 12 1 0 1.489032 1.956387 -0.405924 13 1 0 2.504854 -0.194324 -1.472870 14 6 0 -2.027501 0.173983 -0.685687 15 1 0 -1.821341 0.130045 -1.770175 16 1 0 -3.110157 0.333639 -0.573092 17 6 0 -1.576458 -1.136468 -0.016974 18 1 0 -2.260575 -1.410655 0.802182 19 1 0 -1.587814 -1.973670 -0.732729 20 3 0 2.652263 0.588017 1.536254 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.549300 0.000000 3 C 2.507259 1.580626 0.000000 4 C 2.579934 1.517865 2.447236 0.000000 5 C 3.394425 2.434927 1.513456 2.335388 0.000000 6 C 3.360205 2.379449 2.357029 1.450535 1.354532 7 H 1.102036 2.194233 3.293146 2.599013 3.799961 8 H 3.340293 2.238553 1.106834 3.118719 2.167564 9 H 4.290243 3.453924 2.256892 3.371357 1.066833 10 H 1.100402 2.193499 3.234869 3.363867 4.344847 11 H 2.166548 1.107591 2.228652 2.194323 3.278398 12 H 2.802811 2.229904 3.413245 1.071623 3.280004 13 H 4.261090 3.404289 3.401177 2.220225 2.166763 14 C 1.539522 2.493407 2.466877 3.533059 3.312548 15 H 2.177516 3.094358 3.012272 3.727302 3.373721 16 H 2.197615 3.370839 3.377610 4.535842 4.360725 17 C 2.478711 2.505277 1.540231 3.604592 2.555008 18 H 3.040648 3.087727 2.184888 4.395070 3.434545 19 H 3.380593 3.398284 2.195598 4.225398 2.638515 20 Li 4.242487 2.788002 3.328842 2.049954 3.210104 6 7 8 9 10 6 C 0.000000 7 H 3.416895 0.000000 8 H 3.078823 4.225751 0.000000 9 H 2.184011 4.703478 2.684615 0.000000 10 H 4.337941 1.766153 3.832036 5.245353 0.000000 11 H 3.246329 2.884926 2.393206 4.262477 2.281348 12 H 2.194957 2.411711 4.141813 4.275179 3.491049 13 H 1.080253 4.110515 4.084265 2.643274 5.262919 14 C 3.745046 2.185670 3.353962 3.900087 2.187738 15 H 3.677998 2.325739 4.030858 3.831420 3.002221 16 H 4.841275 2.809584 4.099252 4.878893 2.360182 17 C 3.484631 3.341131 2.185427 2.933700 3.104862 18 H 4.422522 4.045757 2.342123 3.747648 3.322159 19 H 3.733850 4.069036 2.786568 2.613894 4.108711 20 Li 2.603786 4.488042 3.331551 4.052259 4.746638 11 12 13 14 15 11 H 0.000000 12 H 2.789141 0.000000 13 H 4.246576 2.606880 0.000000 14 C 3.244263 3.952370 4.614927 0.000000 15 H 4.028562 4.019362 4.348514 1.104783 0.000000 16 H 3.908617 4.879938 5.711103 1.100142 1.770736 17 C 3.159869 4.371986 4.434454 1.538798 2.176634 18 H 3.410363 5.182281 5.418914 2.186128 3.030462 19 H 4.158245 5.001912 4.523695 2.192704 2.357211 20 Li 2.709524 2.645297 3.112654 5.196983 5.581697 16 17 18 19 20 16 H 0.000000 17 C 2.196068 0.000000 18 H 2.378177 1.101912 0.000000 19 H 2.768878 1.101518 1.767920 0.000000 20 Li 6.141623 4.823738 5.354392 5.448740 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 1.068165 -1.373053 -0.143734 2 6 0 -0.176204 -0.780222 0.563675 3 6 0 0.081701 0.773599 0.695984 4 6 0 -1.462643 -0.880489 -0.235658 5 6 0 -0.903781 1.386698 -0.275347 6 6 0 -1.686903 0.426720 -0.822996 7 1 0 0.770617 -1.937086 -1.042519 8 1 0 -0.109912 1.132093 1.725473 9 1 0 -0.884685 2.431007 -0.492568 10 1 0 1.587144 -2.083998 0.516647 11 1 0 -0.261097 -1.250782 1.562736 12 1 0 -1.624338 -1.767331 -0.815091 13 1 0 -2.425829 0.587697 -1.594373 14 6 0 1.992751 -0.201521 -0.521601 15 1 0 1.886344 0.026692 -1.597306 16 1 0 3.051126 -0.448752 -0.351216 17 6 0 1.554275 1.014060 0.313863 18 1 0 2.176519 1.109292 1.218271 19 1 0 1.673562 1.951104 -0.252759 20 3 0 -2.881206 -0.648230 1.225863 --------------------------------------------------------------------- Rotational constants (GHZ): 3.1194260 1.6833358 1.3860326 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 222.4875948767 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: "\\icnas1.cc.ic.ac.uk\ams1015\3rd Year Comp Labs\Further Work\fwprod_GS_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000036 -0.000008 0.000208 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=903779. 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) = 0.301629387605E-01 A.U. after 10 cycles NFock= 9 Conv=0.35D-08 -V/T= 1.0011 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000025456 0.000010658 -0.000003341 2 6 0.000027279 -0.000013361 0.000026492 3 6 -0.000012042 0.000001105 -0.000012872 4 6 -0.000030450 0.000002080 -0.000057711 5 6 0.000010751 -0.000002165 0.000009825 6 6 0.000000251 0.000004399 0.000009370 7 1 -0.000000133 0.000004052 -0.000004185 8 1 0.000005726 -0.000007217 0.000005296 9 1 -0.000002741 0.000003200 -0.000001651 10 1 0.000003111 -0.000003206 -0.000003218 11 1 -0.000004419 -0.000000776 -0.000002671 12 1 0.000018501 -0.000007093 0.000021099 13 1 -0.000001558 -0.000000845 0.000000378 14 6 -0.000021111 0.000011791 0.000006082 15 1 0.000005333 -0.000000420 -0.000002440 16 1 0.000005116 -0.000003086 -0.000003784 17 6 0.000017979 -0.000014834 -0.000020586 18 1 -0.000005866 0.000003707 0.000010650 19 1 -0.000003532 0.000007528 0.000009465 20 3 0.000013261 0.000004485 0.000013803 ------------------------------------------------------------------- Cartesian Forces: Max 0.000057711 RMS 0.000013380 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000028320 RMS 0.000004705 Search for a local minimum. Step number 7 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= -1.74D-07 DEPred=-1.19D-07 R= 1.45D+00 Trust test= 1.45D+00 RLast= 9.60D-03 DXMaxT set to 3.00D-01 ITU= 0 0 1 1 1 1 0 Eigenvalues --- 0.00155 0.00246 0.00531 0.01407 0.01823 Eigenvalues --- 0.02007 0.02290 0.02874 0.03959 0.04004 Eigenvalues --- 0.04109 0.04375 0.04680 0.04868 0.05035 Eigenvalues --- 0.05328 0.05482 0.05668 0.06239 0.07063 Eigenvalues --- 0.07318 0.07431 0.07509 0.08314 0.08627 Eigenvalues --- 0.09443 0.10664 0.11404 0.12489 0.15938 Eigenvalues --- 0.15991 0.17035 0.18841 0.21454 0.23553 Eigenvalues --- 0.26807 0.27099 0.28212 0.28951 0.29254 Eigenvalues --- 0.31551 0.32699 0.33096 0.33226 0.33263 Eigenvalues --- 0.33487 0.33633 0.33662 0.33806 0.35983 Eigenvalues --- 0.37019 0.37629 0.38262 0.52087 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-8.35454315D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.21715 -0.17396 -0.13178 0.13005 -0.04146 Iteration 1 RMS(Cart)= 0.00024683 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92775 0.00003 0.00002 0.00011 0.00014 2.92789 R2 2.08255 0.00001 0.00001 0.00001 0.00002 2.08257 R3 2.07946 -0.00001 -0.00002 -0.00001 -0.00003 2.07943 R4 2.90928 0.00000 0.00002 -0.00002 -0.00001 2.90927 R5 2.98695 0.00000 0.00003 -0.00002 0.00001 2.98696 R6 2.86835 0.00001 -0.00003 0.00003 0.00000 2.86835 R7 2.09304 0.00000 -0.00004 0.00001 -0.00003 2.09301 R8 2.86002 0.00000 0.00003 -0.00003 0.00000 2.86002 R9 2.09161 0.00001 0.00001 0.00002 0.00003 2.09165 R10 2.91061 0.00000 -0.00002 -0.00002 -0.00003 2.91058 R11 2.74111 -0.00001 0.00001 -0.00003 -0.00002 2.74109 R12 2.02507 -0.00001 -0.00001 -0.00002 -0.00003 2.02504 R13 3.87385 0.00002 0.00001 0.00019 0.00020 3.87405 R14 2.55969 0.00000 0.00002 -0.00004 -0.00001 2.55968 R15 2.01602 0.00000 0.00001 -0.00001 -0.00001 2.01602 R16 2.04138 0.00000 -0.00001 0.00000 -0.00001 2.04137 R17 2.08774 0.00000 0.00001 0.00001 0.00002 2.08775 R18 2.07897 -0.00001 -0.00002 -0.00001 -0.00003 2.07893 R19 2.90791 0.00001 0.00001 0.00002 0.00003 2.90794 R20 2.08231 0.00001 0.00004 0.00002 0.00005 2.08237 R21 2.08157 -0.00001 -0.00004 -0.00002 -0.00006 2.08150 A1 1.92983 0.00000 -0.00003 0.00004 0.00000 1.92984 A2 1.93051 0.00000 -0.00001 0.00002 0.00001 1.93052 A3 1.87890 0.00000 -0.00001 -0.00003 -0.00003 1.87887 A4 1.86096 0.00000 0.00001 0.00000 0.00001 1.86097 A5 1.92991 0.00000 -0.00001 -0.00001 -0.00002 1.92989 A6 1.93446 0.00000 0.00005 -0.00002 0.00003 1.93449 A7 1.85805 0.00000 -0.00003 -0.00001 -0.00004 1.85802 A8 1.99873 0.00000 -0.00004 0.00003 -0.00001 1.99872 A9 1.88689 0.00000 -0.00003 0.00000 -0.00002 1.88686 A10 1.82070 0.00000 -0.00001 -0.00001 -0.00002 1.82068 A11 1.93333 0.00000 0.00006 -0.00005 0.00002 1.93335 A12 1.96274 0.00000 0.00005 0.00002 0.00007 1.96281 A13 1.81137 0.00000 -0.00003 0.00002 -0.00001 1.81136 A14 1.94766 0.00000 0.00003 0.00000 0.00003 1.94769 A15 1.86367 0.00000 -0.00004 0.00000 -0.00004 1.86363 A16 1.93159 0.00000 -0.00009 -0.00003 -0.00012 1.93147 A17 1.98240 0.00000 0.00010 0.00001 0.00011 1.98251 A18 1.92379 0.00000 0.00002 0.00000 0.00003 1.92381 A19 1.85953 0.00000 0.00000 0.00001 0.00001 1.85954 A20 2.05702 0.00001 0.00005 0.00006 0.00012 2.05714 A21 1.77578 0.00000 -0.00001 0.00005 0.00003 1.77581 A22 2.09848 0.00000 0.00006 0.00003 0.00009 2.09857 A23 1.65047 0.00000 -0.00002 0.00009 0.00007 1.65054 A24 1.95503 -0.00001 -0.00011 -0.00025 -0.00036 1.95467 A25 1.92713 0.00000 0.00000 0.00001 0.00001 1.92714 A26 2.11247 0.00000 -0.00001 -0.00001 -0.00002 2.11245 A27 2.24181 0.00000 0.00001 -0.00001 0.00000 2.24181 A28 1.96665 0.00000 -0.00002 0.00001 -0.00001 1.96664 A29 2.12843 0.00000 -0.00001 0.00001 0.00000 2.12843 A30 2.18777 0.00000 0.00002 -0.00002 0.00001 2.18777 A31 1.91594 0.00000 -0.00002 -0.00002 -0.00004 1.91590 A32 1.94845 0.00000 0.00005 0.00003 0.00008 1.94853 A33 1.87208 0.00000 -0.00004 -0.00003 -0.00007 1.87201 A34 1.86490 0.00000 0.00001 0.00001 0.00003 1.86492 A35 1.91561 0.00000 -0.00001 -0.00002 -0.00003 1.91558 A36 1.94719 0.00000 0.00001 0.00002 0.00003 1.94722 A37 1.85855 0.00001 -0.00005 0.00002 -0.00003 1.85852 A38 1.92811 0.00000 -0.00003 -0.00004 -0.00007 1.92804 A39 1.94332 0.00000 0.00006 0.00003 0.00009 1.94341 A40 1.93155 0.00000 -0.00005 -0.00004 -0.00009 1.93146 A41 1.94106 0.00000 0.00006 0.00002 0.00008 1.94113 A42 1.86244 0.00000 0.00001 0.00001 0.00003 1.86247 D1 -2.18289 0.00000 0.00019 -0.00022 -0.00002 -2.18291 D2 -0.18065 0.00000 0.00014 -0.00022 -0.00008 -0.18072 D3 2.02234 0.00000 0.00015 -0.00016 -0.00001 2.02233 D4 2.04289 0.00000 0.00021 -0.00026 -0.00005 2.04284 D5 -2.23806 0.00000 0.00016 -0.00025 -0.00010 -2.23816 D6 -0.03507 0.00000 0.00017 -0.00020 -0.00003 -0.03510 D7 -0.07299 0.00000 0.00016 -0.00022 -0.00007 -0.07305 D8 1.92926 0.00000 0.00010 -0.00022 -0.00012 1.92914 D9 -2.15094 0.00000 0.00011 -0.00016 -0.00005 -2.15100 D10 -1.77926 0.00000 0.00015 0.00027 0.00041 -1.77885 D11 2.43927 0.00000 0.00012 0.00024 0.00036 2.43963 D12 0.30118 0.00000 0.00010 0.00021 0.00032 0.30150 D13 0.33059 0.00000 0.00010 0.00029 0.00039 0.33098 D14 -1.73406 0.00000 0.00007 0.00026 0.00033 -1.73373 D15 2.41103 0.00000 0.00005 0.00023 0.00029 2.41132 D16 2.39053 0.00000 0.00013 0.00027 0.00040 2.39093 D17 0.32588 0.00000 0.00010 0.00025 0.00035 0.32622 D18 -1.81221 0.00000 0.00009 0.00022 0.00030 -1.81191 D19 1.91859 0.00001 -0.00028 0.00017 -0.00011 1.91849 D20 -2.28398 0.00000 -0.00038 0.00014 -0.00024 -2.28423 D21 -0.18070 0.00000 -0.00036 0.00015 -0.00021 -0.18091 D22 -0.20140 0.00000 -0.00021 0.00014 -0.00007 -0.20146 D23 1.87921 0.00000 -0.00031 0.00011 -0.00020 1.87901 D24 -2.30069 0.00000 -0.00029 0.00012 -0.00017 -2.30086 D25 -2.31723 0.00000 -0.00029 0.00014 -0.00015 -2.31738 D26 -0.23663 0.00000 -0.00040 0.00012 -0.00028 -0.23691 D27 1.86666 0.00000 -0.00038 0.00012 -0.00025 1.86640 D28 -1.76226 0.00000 0.00025 -0.00015 0.00010 -1.76215 D29 0.65831 0.00001 0.00040 -0.00002 0.00039 0.65870 D30 2.80304 -0.00001 0.00028 -0.00026 0.00002 2.80306 D31 0.26170 0.00000 0.00019 -0.00015 0.00004 0.26174 D32 2.68227 0.00001 0.00034 -0.00002 0.00032 2.68259 D33 -1.45619 -0.00001 0.00021 -0.00026 -0.00005 -1.45623 D34 2.35788 0.00000 0.00028 -0.00020 0.00008 2.35797 D35 -1.50473 0.00001 0.00043 -0.00007 0.00037 -1.50437 D36 0.64000 0.00000 0.00031 -0.00031 0.00000 0.64000 D37 0.06955 0.00000 0.00016 -0.00008 0.00008 0.06964 D38 -3.01321 0.00000 0.00021 -0.00003 0.00019 -3.01303 D39 -2.02203 0.00000 0.00019 -0.00007 0.00012 -2.02191 D40 1.17839 0.00000 0.00024 -0.00002 0.00022 1.17861 D41 2.08644 0.00000 0.00015 -0.00006 0.00009 2.08653 D42 -0.99632 0.00000 0.00020 -0.00001 0.00019 -0.99613 D43 0.36539 0.00000 0.00043 -0.00001 0.00042 0.36581 D44 -1.73297 0.00000 0.00053 0.00005 0.00058 -1.73239 D45 2.48400 0.00000 0.00050 0.00004 0.00054 2.48454 D46 -1.62038 0.00000 0.00043 -0.00004 0.00039 -1.61999 D47 2.56444 0.00000 0.00054 0.00002 0.00056 2.56500 D48 0.49822 0.00000 0.00051 0.00001 0.00052 0.49874 D49 2.48389 0.00000 0.00045 -0.00001 0.00044 2.48433 D50 0.38553 0.00000 0.00056 0.00005 0.00061 0.38614 D51 -1.68069 0.00000 0.00053 0.00004 0.00057 -1.68012 D52 -0.23809 0.00000 -0.00009 0.00010 0.00001 -0.23808 D53 2.93008 0.00000 -0.00008 0.00008 0.00001 2.93009 D54 -2.63800 -0.00001 -0.00024 -0.00005 -0.00029 -2.63829 D55 0.53018 -0.00001 -0.00023 -0.00007 -0.00029 0.52988 D56 1.57171 0.00000 -0.00011 0.00018 0.00007 1.57178 D57 -1.54330 0.00000 -0.00010 0.00016 0.00007 -1.54324 D58 0.10300 0.00000 -0.00005 -0.00001 -0.00007 0.10294 D59 -3.06625 0.00000 -0.00007 0.00001 -0.00006 -3.06631 D60 -3.10296 0.00000 -0.00011 -0.00007 -0.00018 -3.10314 D61 0.01098 0.00000 -0.00013 -0.00004 -0.00017 0.01081 D62 -0.41464 0.00000 -0.00033 -0.00013 -0.00046 -0.41510 D63 1.68149 0.00000 -0.00043 -0.00018 -0.00061 1.68088 D64 -2.53469 0.00000 -0.00041 -0.00018 -0.00059 -2.53528 D65 1.66601 0.00000 -0.00039 -0.00018 -0.00057 1.66545 D66 -2.52103 0.00000 -0.00048 -0.00024 -0.00072 -2.52176 D67 -0.45403 0.00000 -0.00046 -0.00024 -0.00070 -0.45473 D68 -2.55352 0.00000 -0.00037 -0.00016 -0.00053 -2.55405 D69 -0.45738 0.00000 -0.00046 -0.00022 -0.00068 -0.45807 D70 1.60962 0.00000 -0.00044 -0.00022 -0.00066 1.60896 Item Value Threshold Converged? Maximum Force 0.000028 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.001045 0.001800 YES RMS Displacement 0.000247 0.001200 YES Predicted change in Energy=-2.091666D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5493 -DE/DX = 0.0 ! ! R2 R(1,7) 1.102 -DE/DX = 0.0 ! ! R3 R(1,10) 1.1004 -DE/DX = 0.0 ! ! R4 R(1,14) 1.5395 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5806 -DE/DX = 0.0 ! ! R6 R(2,4) 1.5179 -DE/DX = 0.0 ! ! R7 R(2,11) 1.1076 -DE/DX = 0.0 ! ! R8 R(3,5) 1.5135 -DE/DX = 0.0 ! ! R9 R(3,8) 1.1068 -DE/DX = 0.0 ! ! R10 R(3,17) 1.5402 -DE/DX = 0.0 ! ! R11 R(4,6) 1.4505 -DE/DX = 0.0 ! ! R12 R(4,12) 1.0716 -DE/DX = 0.0 ! ! R13 R(4,20) 2.05 -DE/DX = 0.0 ! ! R14 R(5,6) 1.3545 -DE/DX = 0.0 ! ! R15 R(5,9) 1.0668 -DE/DX = 0.0 ! ! R16 R(6,13) 1.0803 -DE/DX = 0.0 ! ! R17 R(14,15) 1.1048 -DE/DX = 0.0 ! ! R18 R(14,16) 1.1001 -DE/DX = 0.0 ! ! R19 R(14,17) 1.5388 -DE/DX = 0.0 ! ! R20 R(17,18) 1.1019 -DE/DX = 0.0 ! ! R21 R(17,19) 1.1015 -DE/DX = 0.0 ! ! A1 A(2,1,7) 110.5712 -DE/DX = 0.0 ! ! A2 A(2,1,10) 110.6098 -DE/DX = 0.0 ! ! A3 A(2,1,14) 107.653 -DE/DX = 0.0 ! ! A4 A(7,1,10) 106.6254 -DE/DX = 0.0 ! ! A5 A(7,1,14) 110.5759 -DE/DX = 0.0 ! ! A6 A(10,1,14) 110.8364 -DE/DX = 0.0 ! ! A7 A(1,2,3) 106.4587 -DE/DX = 0.0 ! ! A8 A(1,2,4) 114.5189 -DE/DX = 0.0 ! ! A9 A(1,2,11) 108.1107 -DE/DX = 0.0 ! ! A10 A(3,2,4) 104.3182 -DE/DX = 0.0 ! ! A11 A(3,2,11) 110.7718 -DE/DX = 0.0 ! ! A12 A(4,2,11) 112.457 -DE/DX = 0.0 ! ! A13 A(2,3,5) 103.7839 -DE/DX = 0.0 ! ! A14 A(2,3,8) 111.5929 -DE/DX = 0.0 ! ! A15 A(2,3,17) 106.7804 -DE/DX = 0.0 ! ! A16 A(5,3,8) 110.6718 -DE/DX = 0.0 ! ! A17 A(5,3,17) 113.5829 -DE/DX = 0.0 ! ! A18 A(8,3,17) 110.2248 -DE/DX = 0.0 ! ! A19 A(2,4,6) 106.543 -DE/DX = 0.0 ! ! A20 A(2,4,12) 117.8588 -DE/DX = 0.0 ! ! A21 A(2,4,20) 101.7448 -DE/DX = 0.0 ! ! A22 A(6,4,12) 120.2339 -DE/DX = 0.0 ! ! A23 A(6,4,20) 94.5651 -DE/DX = 0.0 ! ! A24 A(12,4,20) 112.0148 -DE/DX = 0.0 ! ! A25 A(3,5,6) 110.4167 -DE/DX = 0.0 ! ! A26 A(3,5,9) 121.0355 -DE/DX = 0.0 ! ! A27 A(6,5,9) 128.4462 -DE/DX = 0.0 ! ! A28 A(4,6,5) 112.6806 -DE/DX = 0.0 ! ! A29 A(4,6,13) 121.9502 -DE/DX = 0.0 ! ! A30 A(5,6,13) 125.3497 -DE/DX = 0.0 ! ! A31 A(1,14,15) 109.7754 -DE/DX = 0.0 ! ! A32 A(1,14,16) 111.6381 -DE/DX = 0.0 ! ! A33 A(1,14,17) 107.2621 -DE/DX = 0.0 ! ! A34 A(15,14,16) 106.8507 -DE/DX = 0.0 ! ! A35 A(15,14,17) 109.7563 -DE/DX = 0.0 ! ! A36 A(16,14,17) 111.5656 -DE/DX = 0.0 ! ! A37 A(3,17,14) 106.4871 -DE/DX = 0.0 ! ! A38 A(3,17,18) 110.4724 -DE/DX = 0.0 ! ! A39 A(3,17,19) 111.3439 -DE/DX = 0.0 ! ! A40 A(14,17,18) 110.6698 -DE/DX = 0.0 ! ! A41 A(14,17,19) 111.2144 -DE/DX = 0.0 ! ! A42 A(18,17,19) 106.7101 -DE/DX = 0.0 ! ! D1 D(7,1,2,3) -125.0704 -DE/DX = 0.0 ! ! D2 D(7,1,2,4) -10.3503 -DE/DX = 0.0 ! ! D3 D(7,1,2,11) 115.8714 -DE/DX = 0.0 ! ! D4 D(10,1,2,3) 117.0487 -DE/DX = 0.0 ! ! D5 D(10,1,2,4) -128.2312 -DE/DX = 0.0 ! ! D6 D(10,1,2,11) -2.0095 -DE/DX = 0.0 ! ! D7 D(14,1,2,3) -4.1818 -DE/DX = 0.0 ! ! D8 D(14,1,2,4) 110.5382 -DE/DX = 0.0 ! ! D9 D(14,1,2,11) -123.24 -DE/DX = 0.0 ! ! D10 D(2,1,14,15) -101.9441 -DE/DX = 0.0 ! ! D11 D(2,1,14,16) 139.7601 -DE/DX = 0.0 ! ! D12 D(2,1,14,17) 17.2565 -DE/DX = 0.0 ! ! D13 D(7,1,14,15) 18.9415 -DE/DX = 0.0 ! ! D14 D(7,1,14,16) -99.3544 -DE/DX = 0.0 ! ! D15 D(7,1,14,17) 138.142 -DE/DX = 0.0 ! ! D16 D(10,1,14,15) 136.9672 -DE/DX = 0.0 ! ! D17 D(10,1,14,16) 18.6713 -DE/DX = 0.0 ! ! D18 D(10,1,14,17) -103.8323 -DE/DX = 0.0 ! ! D19 D(1,2,3,5) 109.9274 -DE/DX = 0.0 ! ! D20 D(1,2,3,8) -130.8626 -DE/DX = 0.0 ! ! D21 D(1,2,3,17) -10.3533 -DE/DX = 0.0 ! ! D22 D(4,2,3,5) -11.5392 -DE/DX = 0.0 ! ! D23 D(4,2,3,8) 107.6708 -DE/DX = 0.0 ! ! D24 D(4,2,3,17) -131.8199 -DE/DX = 0.0 ! ! D25 D(11,2,3,5) -132.7678 -DE/DX = 0.0 ! ! D26 D(11,2,3,8) -13.5578 -DE/DX = 0.0 ! ! D27 D(11,2,3,17) 106.9516 -DE/DX = 0.0 ! ! D28 D(1,2,4,6) -100.9699 -DE/DX = 0.0 ! ! D29 D(1,2,4,12) 37.7185 -DE/DX = 0.0 ! ! D30 D(1,2,4,20) 160.6026 -DE/DX = 0.0 ! ! D31 D(3,2,4,6) 14.9942 -DE/DX = 0.0 ! ! D32 D(3,2,4,12) 153.6826 -DE/DX = 0.0 ! ! D33 D(3,2,4,20) -83.4333 -DE/DX = 0.0 ! ! D34 D(11,2,4,6) 135.0967 -DE/DX = 0.0 ! ! D35 D(11,2,4,12) -86.215 -DE/DX = 0.0 ! ! D36 D(11,2,4,20) 36.6691 -DE/DX = 0.0 ! ! D37 D(2,3,5,6) 3.985 -DE/DX = 0.0 ! ! D38 D(2,3,5,9) -172.6445 -DE/DX = 0.0 ! ! D39 D(8,3,5,6) -115.8536 -DE/DX = 0.0 ! ! D40 D(8,3,5,9) 67.5168 -DE/DX = 0.0 ! ! D41 D(17,3,5,6) 119.5445 -DE/DX = 0.0 ! ! D42 D(17,3,5,9) -57.085 -DE/DX = 0.0 ! ! D43 D(2,3,17,14) 20.9354 -DE/DX = 0.0 ! ! D44 D(2,3,17,18) -99.2918 -DE/DX = 0.0 ! ! D45 D(2,3,17,19) 142.3226 -DE/DX = 0.0 ! ! D46 D(5,3,17,14) -92.8411 -DE/DX = 0.0 ! ! D47 D(5,3,17,18) 146.9317 -DE/DX = 0.0 ! ! D48 D(5,3,17,19) 28.5461 -DE/DX = 0.0 ! ! D49 D(8,3,17,14) 142.3165 -DE/DX = 0.0 ! ! D50 D(8,3,17,18) 22.0893 -DE/DX = 0.0 ! ! D51 D(8,3,17,19) -96.2963 -DE/DX = 0.0 ! ! D52 D(2,4,6,5) -13.6418 -DE/DX = 0.0 ! ! D53 D(2,4,6,13) 167.8814 -DE/DX = 0.0 ! ! D54 D(12,4,6,5) -151.1463 -DE/DX = 0.0 ! ! D55 D(12,4,6,13) 30.3768 -DE/DX = 0.0 ! ! D56 D(20,4,6,5) 90.0521 -DE/DX = 0.0 ! ! D57 D(20,4,6,13) -88.4248 -DE/DX = 0.0 ! ! D58 D(3,5,6,4) 5.9015 -DE/DX = 0.0 ! ! D59 D(3,5,6,13) -175.683 -DE/DX = 0.0 ! ! D60 D(9,5,6,4) -177.7864 -DE/DX = 0.0 ! ! D61 D(9,5,6,13) 0.6291 -DE/DX = 0.0 ! ! D62 D(1,14,17,3) -23.7573 -DE/DX = 0.0 ! ! D63 D(1,14,17,18) 96.3426 -DE/DX = 0.0 ! ! D64 D(1,14,17,19) -145.227 -DE/DX = 0.0 ! ! D65 D(15,14,17,3) 95.4556 -DE/DX = 0.0 ! ! D66 D(15,14,17,18) -144.4446 -DE/DX = 0.0 ! ! D67 D(15,14,17,19) -26.0141 -DE/DX = 0.0 ! ! D68 D(16,14,17,3) -146.3058 -DE/DX = 0.0 ! ! D69 D(16,14,17,18) -26.206 -DE/DX = 0.0 ! ! D70 D(16,14,17,19) 92.2244 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.215863 1.315689 -0.047032 2 6 0 0.005371 0.682405 0.665615 3 6 0 -0.158049 -0.883678 0.527565 4 6 0 1.341470 0.979679 0.009579 5 6 0 0.939866 -1.277168 -0.436954 6 6 0 1.698129 -0.200610 -0.754467 7 1 0 -0.886392 2.033600 -0.815496 8 1 0 -0.025024 -1.394427 1.500459 9 1 0 1.007667 -2.271658 -0.817121 10 1 0 -1.831696 1.880993 0.668556 11 1 0 -0.020604 0.987745 1.729969 12 1 0 1.489032 1.956387 -0.405924 13 1 0 2.504854 -0.194324 -1.472870 14 6 0 -2.027501 0.173983 -0.685687 15 1 0 -1.821341 0.130045 -1.770175 16 1 0 -3.110157 0.333639 -0.573092 17 6 0 -1.576458 -1.136468 -0.016974 18 1 0 -2.260575 -1.410655 0.802182 19 1 0 -1.587814 -1.973670 -0.732729 20 3 0 2.652263 0.588017 1.536254 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.549300 0.000000 3 C 2.507259 1.580626 0.000000 4 C 2.579934 1.517865 2.447236 0.000000 5 C 3.394425 2.434927 1.513456 2.335388 0.000000 6 C 3.360205 2.379449 2.357029 1.450535 1.354532 7 H 1.102036 2.194233 3.293146 2.599013 3.799961 8 H 3.340293 2.238553 1.106834 3.118719 2.167564 9 H 4.290243 3.453924 2.256892 3.371357 1.066833 10 H 1.100402 2.193499 3.234869 3.363867 4.344847 11 H 2.166548 1.107591 2.228652 2.194323 3.278398 12 H 2.802811 2.229904 3.413245 1.071623 3.280004 13 H 4.261090 3.404289 3.401177 2.220225 2.166763 14 C 1.539522 2.493407 2.466877 3.533059 3.312548 15 H 2.177516 3.094358 3.012272 3.727302 3.373721 16 H 2.197615 3.370839 3.377610 4.535842 4.360725 17 C 2.478711 2.505277 1.540231 3.604592 2.555008 18 H 3.040648 3.087727 2.184888 4.395070 3.434545 19 H 3.380593 3.398284 2.195598 4.225398 2.638515 20 Li 4.242487 2.788002 3.328842 2.049954 3.210104 6 7 8 9 10 6 C 0.000000 7 H 3.416895 0.000000 8 H 3.078823 4.225751 0.000000 9 H 2.184011 4.703478 2.684615 0.000000 10 H 4.337941 1.766153 3.832036 5.245353 0.000000 11 H 3.246329 2.884926 2.393206 4.262477 2.281348 12 H 2.194957 2.411711 4.141813 4.275179 3.491049 13 H 1.080253 4.110515 4.084265 2.643274 5.262919 14 C 3.745046 2.185670 3.353962 3.900087 2.187738 15 H 3.677998 2.325739 4.030858 3.831420 3.002221 16 H 4.841275 2.809584 4.099252 4.878893 2.360182 17 C 3.484631 3.341131 2.185427 2.933700 3.104862 18 H 4.422522 4.045757 2.342123 3.747648 3.322159 19 H 3.733850 4.069036 2.786568 2.613894 4.108711 20 Li 2.603786 4.488042 3.331551 4.052259 4.746638 11 12 13 14 15 11 H 0.000000 12 H 2.789141 0.000000 13 H 4.246576 2.606880 0.000000 14 C 3.244263 3.952370 4.614927 0.000000 15 H 4.028562 4.019362 4.348514 1.104783 0.000000 16 H 3.908617 4.879938 5.711103 1.100142 1.770736 17 C 3.159869 4.371986 4.434454 1.538798 2.176634 18 H 3.410363 5.182281 5.418914 2.186128 3.030462 19 H 4.158245 5.001912 4.523695 2.192704 2.357211 20 Li 2.709524 2.645297 3.112654 5.196983 5.581697 16 17 18 19 20 16 H 0.000000 17 C 2.196068 0.000000 18 H 2.378177 1.101912 0.000000 19 H 2.768878 1.101518 1.767920 0.000000 20 Li 6.141623 4.823738 5.354392 5.448740 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 1.068165 -1.373053 -0.143734 2 6 0 -0.176204 -0.780222 0.563675 3 6 0 0.081701 0.773599 0.695984 4 6 0 -1.462643 -0.880489 -0.235658 5 6 0 -0.903781 1.386698 -0.275347 6 6 0 -1.686903 0.426720 -0.822996 7 1 0 0.770617 -1.937086 -1.042519 8 1 0 -0.109912 1.132093 1.725473 9 1 0 -0.884685 2.431007 -0.492568 10 1 0 1.587144 -2.083998 0.516647 11 1 0 -0.261097 -1.250782 1.562736 12 1 0 -1.624338 -1.767331 -0.815091 13 1 0 -2.425829 0.587697 -1.594373 14 6 0 1.992751 -0.201521 -0.521601 15 1 0 1.886344 0.026692 -1.597306 16 1 0 3.051126 -0.448752 -0.351216 17 6 0 1.554275 1.014060 0.313863 18 1 0 2.176519 1.109292 1.218271 19 1 0 1.673562 1.951104 -0.252759 20 3 0 -2.881206 -0.648230 1.225863 --------------------------------------------------------------------- Rotational constants (GHZ): 3.1194260 1.6833358 1.3860326 ********************************************************************** 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 -- -1.06395 -0.96471 -0.89011 -0.83974 -0.76646 Alpha occ. eigenvalues -- -0.68834 -0.63915 -0.63276 -0.57729 -0.54227 Alpha occ. eigenvalues -- -0.51981 -0.47926 -0.43412 -0.42644 -0.41865 Alpha occ. eigenvalues -- -0.40320 -0.39951 -0.38164 -0.37539 -0.36868 Alpha occ. eigenvalues -- -0.34579 -0.24781 Alpha virt. eigenvalues -- 0.09382 0.11405 0.17420 0.17928 0.19647 Alpha virt. eigenvalues -- 0.20245 0.22154 0.22374 0.22431 0.22499 Alpha virt. eigenvalues -- 0.23095 0.23595 0.23769 0.24774 0.25088 Alpha virt. eigenvalues -- 0.25441 0.26192 0.26445 0.26758 0.27093 Alpha virt. eigenvalues -- 0.27320 0.27882 0.28325 0.29056 0.31369 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.06395 -0.96471 -0.89011 -0.83974 -0.76646 1 1 C 1S 0.29980 -0.26777 0.41826 0.06539 -0.27792 2 1PX -0.03034 -0.08671 -0.06721 0.16221 -0.06881 3 1PY 0.09281 -0.06151 -0.05022 0.02100 0.05701 4 1PZ 0.02228 0.01209 0.01782 -0.11114 0.01281 5 2 C 1S 0.37812 0.05512 0.31310 -0.35072 0.09860 6 1PX 0.03039 -0.15772 0.01520 -0.00572 -0.17810 7 1PY 0.07922 0.05959 -0.15436 -0.04545 -0.02788 8 1PZ -0.04793 -0.01471 -0.05858 -0.09764 -0.02675 9 3 C 1S 0.39823 0.06928 -0.28219 -0.34411 -0.15259 10 1PX 0.00607 -0.18506 -0.08160 -0.01666 0.13329 11 1PY -0.06698 0.00812 -0.16080 0.07028 -0.09251 12 1PZ -0.06685 -0.03778 0.02156 -0.09861 0.03815 13 4 C 1S 0.23106 0.26288 0.22302 0.03303 0.44276 14 1PX 0.08254 -0.00150 0.07586 -0.11383 -0.02887 15 1PY 0.08313 0.13373 -0.04187 0.09568 -0.01283 16 1PZ 0.02070 -0.02100 0.02054 -0.12989 -0.04305 17 5 C 1S 0.27976 0.34104 -0.21434 0.16281 -0.39897 18 1PX 0.02873 -0.08985 -0.07010 -0.16604 -0.02477 19 1PY -0.11459 -0.12428 -0.03153 -0.03360 -0.09000 20 1PZ 0.03226 -0.02797 -0.04450 -0.15712 -0.02387 21 6 C 1S 0.25354 0.43569 0.00976 0.39738 0.09871 22 1PX 0.08353 0.06215 -0.02385 -0.02909 -0.09112 23 1PY -0.00402 0.01986 -0.10742 0.06407 -0.29242 24 1PZ 0.07727 0.08111 -0.00399 -0.03421 -0.01869 25 7 H 1S 0.11464 -0.09785 0.20939 0.05101 -0.13116 26 8 H 1S 0.14612 0.03098 -0.14113 -0.19653 -0.08100 27 9 H 1S 0.08350 0.10688 -0.11671 0.07630 -0.23764 28 10 H 1S 0.11265 -0.12133 0.20067 0.02807 -0.16383 29 11 H 1S 0.14134 0.01239 0.15504 -0.20283 0.04851 30 12 H 1S 0.07419 0.07994 0.11897 0.02126 0.23710 31 13 H 1S 0.07027 0.15979 0.00665 0.21821 0.06831 32 14 C 1S 0.29138 -0.40084 -0.00063 0.37499 0.02651 33 1PX -0.07872 0.02489 -0.03852 0.06436 0.05183 34 1PY 0.00850 -0.00133 -0.19170 -0.02281 0.18450 35 1PZ 0.05433 -0.04291 -0.03341 -0.05251 0.03189 36 15 H 1S 0.11548 -0.16257 -0.00203 0.19323 0.01274 37 16 H 1S 0.10423 -0.17732 0.00037 0.20524 0.01973 38 17 C 1S 0.31106 -0.28621 -0.41302 -0.00461 0.27061 39 1PX -0.06967 -0.05850 0.04301 0.14962 0.12210 40 1PY -0.07480 0.07940 -0.06812 -0.05217 0.02316 41 1PZ -0.01425 0.03699 -0.02395 -0.12027 -0.00194 42 18 H 1S 0.11889 -0.12982 -0.19122 -0.01199 0.16426 43 19 H 1S 0.11641 -0.10863 -0.21244 0.01822 0.13809 44 20 Li 1S 0.06301 0.06670 0.03537 0.00166 0.07186 45 1PX 0.00371 0.00488 0.00339 -0.00134 0.00804 46 1PY 0.00050 0.00101 -0.00104 0.00126 -0.00168 47 1PZ -0.00270 -0.00519 -0.00255 -0.00251 -0.00926 6 7 8 9 10 O O O O O Eigenvalues -- -0.68834 -0.63915 -0.63276 -0.57729 -0.54227 1 1 C 1S -0.28884 -0.14719 0.00017 -0.03678 -0.06014 2 1PX 0.08210 -0.12527 -0.11731 0.16730 -0.15260 3 1PY 0.19387 0.10130 -0.08987 -0.20152 0.18353 4 1PZ -0.07522 0.20418 -0.08295 0.10558 -0.05111 5 2 C 1S 0.08676 0.34607 0.02820 -0.01261 0.07377 6 1PX -0.15909 0.04063 -0.17436 -0.13268 0.12566 7 1PY 0.16291 -0.10715 -0.19147 -0.15581 -0.08268 8 1PZ 0.05277 0.19932 -0.15830 0.26948 0.04416 9 3 C 1S 0.11934 -0.26969 -0.19861 0.02123 0.07338 10 1PX -0.20733 0.01127 -0.08117 -0.10467 0.16719 11 1PY -0.09320 -0.20725 0.16387 0.16742 0.03542 12 1PZ 0.00616 -0.05245 -0.22560 0.32702 0.03877 13 4 C 1S 0.05368 -0.25315 0.23134 0.11049 0.01418 14 1PX 0.06018 0.13493 0.11959 -0.12122 -0.06930 15 1PY 0.02321 0.03398 -0.21681 -0.15255 -0.25966 16 1PZ 0.10579 0.17728 0.07045 0.03797 -0.11678 17 5 C 1S 0.01125 0.10170 0.29011 0.06745 -0.00045 18 1PX 0.07447 -0.18883 0.10968 -0.06502 0.07205 19 1PY -0.05979 0.03728 0.21001 0.23586 0.33652 20 1PZ 0.12348 -0.19658 0.01169 0.05806 -0.07695 21 6 C 1S -0.17269 0.05654 -0.27532 -0.01529 0.01117 22 1PX 0.09421 0.02211 0.19135 -0.15307 -0.25550 23 1PY -0.04844 0.28038 0.01807 0.01973 0.02659 24 1PZ 0.12309 -0.03647 0.13326 -0.03919 -0.32701 25 7 H 1S -0.16911 -0.19025 0.09788 -0.03238 -0.02811 26 8 H 1S 0.06118 -0.20518 -0.18781 0.27701 0.05526 27 9 H 1S -0.04424 0.09421 0.27756 0.17698 0.23148 28 10 H 1S -0.21519 -0.06943 -0.02929 0.17020 -0.18515 29 11 H 1S 0.03260 0.31345 -0.01662 0.22756 0.08728 30 12 H 1S -0.02601 -0.21836 0.19536 0.13805 0.19482 31 13 H 1S -0.18323 0.05933 -0.28243 0.08688 0.30378 32 14 C 1S 0.36808 0.02779 -0.03179 0.05662 0.06144 33 1PX 0.13899 0.05822 0.01112 0.33427 -0.19112 34 1PY 0.00119 0.16140 0.09643 -0.10240 0.07336 35 1PZ -0.16757 0.07583 -0.08353 0.02555 -0.17701 36 15 H 1S 0.25706 -0.01734 0.05188 -0.02414 0.17012 37 16 H 1S 0.23720 0.03279 -0.02988 0.26534 -0.13071 38 17 C 1S -0.29359 0.07776 0.08926 -0.05521 -0.06033 39 1PX -0.00568 0.19140 0.08565 0.16568 -0.24503 40 1PY -0.17355 -0.04753 0.17029 0.08412 -0.07327 41 1PZ -0.14456 -0.06029 -0.14211 0.18515 -0.13962 42 18 H 1S -0.21975 0.07077 0.00810 0.14837 -0.21187 43 19 H 1S -0.18070 0.04542 0.19244 -0.02654 -0.03311 44 20 Li 1S 0.01432 -0.02235 0.01662 0.06852 0.00747 45 1PX 0.00400 -0.00152 0.00364 0.00689 -0.00394 46 1PY -0.00012 0.00078 -0.00362 -0.00266 -0.00334 47 1PZ -0.00108 0.00667 -0.00139 -0.00622 0.00131 11 12 13 14 15 O O O O O Eigenvalues -- -0.51981 -0.47926 -0.43412 -0.42644 -0.41865 1 1 C 1S -0.01357 0.00062 -0.04780 0.03805 0.06414 2 1PX 0.12528 0.18980 -0.28049 -0.01883 -0.30529 3 1PY 0.23749 -0.13214 -0.13391 0.12735 -0.03748 4 1PZ 0.23360 0.40153 0.07435 -0.10737 0.10353 5 2 C 1S -0.05244 -0.03283 0.08635 0.11866 -0.02730 6 1PX 0.10426 0.07509 0.09663 -0.05991 0.21680 7 1PY 0.05841 -0.03749 0.00032 0.11790 -0.03458 8 1PZ -0.10717 0.18167 -0.25270 -0.11953 -0.13883 9 3 C 1S -0.02288 0.03427 0.12467 -0.04547 -0.01118 10 1PX 0.10191 -0.04582 -0.03276 -0.10411 -0.36503 11 1PY -0.06856 0.07618 0.00552 -0.04794 0.03204 12 1PZ -0.11550 -0.24427 -0.17300 -0.09854 0.20962 13 4 C 1S 0.14243 0.01122 -0.11049 -0.00348 -0.04789 14 1PX -0.06363 -0.17118 0.24626 0.07521 -0.06267 15 1PY -0.12778 0.09404 -0.17659 0.40884 0.03258 16 1PZ -0.10945 -0.06719 -0.13986 0.10755 -0.13060 17 5 C 1S 0.11720 -0.00940 -0.01679 -0.03788 0.02627 18 1PX 0.03364 0.20772 0.21237 0.21037 -0.04498 19 1PY 0.14910 -0.04221 -0.14776 0.37932 0.04047 20 1PZ -0.04939 0.12905 -0.02456 0.15304 0.23026 21 6 C 1S -0.08295 0.01976 0.00550 -0.00468 -0.00538 22 1PX 0.06812 -0.06240 0.03817 -0.24445 -0.10453 23 1PY -0.04559 -0.18371 0.08569 -0.35827 -0.07361 24 1PZ 0.03022 -0.00598 -0.31159 -0.08368 0.06296 25 7 H 1S -0.24224 -0.22894 0.04459 0.02973 0.05147 26 8 H 1S -0.12178 -0.13465 -0.05653 -0.10128 0.22149 27 9 H 1S 0.16889 -0.04617 -0.11567 0.25100 0.00972 28 10 H 1S 0.02279 0.31318 -0.02724 -0.10336 -0.01207 29 11 H 1S -0.12700 0.12341 -0.15070 -0.06386 -0.12757 30 12 H 1S 0.18700 -0.01142 0.07065 -0.30337 0.01226 31 13 H 1S -0.10077 0.02945 0.18314 0.14921 0.00948 32 14 C 1S 0.03924 -0.00434 -0.03745 -0.01682 0.01859 33 1PX -0.02799 0.05335 0.48322 0.06053 -0.06541 34 1PY -0.08444 0.09757 0.02707 -0.17861 0.41377 35 1PZ 0.44036 0.06489 0.04028 0.07903 0.13711 36 15 H 1S -0.29457 -0.03817 -0.08293 -0.10309 -0.02301 37 16 H 1S 0.06352 0.02766 0.35490 0.08090 -0.10140 38 17 C 1S -0.01055 -0.00112 -0.05400 -0.02651 -0.02711 39 1PX -0.01410 -0.15700 -0.03450 0.10491 0.40318 40 1PY -0.37059 0.09865 0.06518 0.13765 -0.21252 41 1PZ 0.16735 -0.39822 0.04399 0.05432 -0.24211 42 18 H 1S 0.06152 -0.30549 -0.01124 0.07628 -0.00619 43 19 H 1S -0.28559 0.20084 -0.00944 0.07219 -0.02786 44 20 Li 1S 0.00275 0.02068 -0.09643 0.00207 -0.01188 45 1PX -0.00077 0.00257 -0.01661 0.00367 -0.00518 46 1PY -0.00217 0.00026 -0.00040 0.00521 0.00254 47 1PZ -0.00254 -0.00534 0.01753 -0.00307 0.00103 16 17 18 19 20 O O O O O Eigenvalues -- -0.40320 -0.39951 -0.38164 -0.37539 -0.36868 1 1 C 1S 0.05443 0.05609 0.01451 0.01851 -0.00348 2 1PX -0.11245 0.21656 0.01548 -0.18263 0.16374 3 1PY 0.37877 0.28989 -0.02550 0.17332 -0.01862 4 1PZ 0.27121 -0.12465 0.19974 -0.02436 0.31177 5 2 C 1S 0.04515 0.01586 0.02238 -0.03613 0.00927 6 1PX 0.35909 -0.13961 -0.12088 -0.05084 -0.20761 7 1PY -0.10711 0.06269 0.04011 -0.52718 -0.06944 8 1PZ -0.08392 -0.03870 -0.33696 -0.07061 -0.22969 9 3 C 1S -0.06575 -0.00011 -0.00814 -0.05432 0.00064 10 1PX -0.06509 -0.27181 0.22242 0.13135 -0.11798 11 1PY 0.06783 0.00873 -0.03864 0.53412 0.14445 12 1PZ 0.11089 0.02789 0.35161 -0.02859 -0.09489 13 4 C 1S -0.02040 -0.01302 0.09743 -0.00271 0.02757 14 1PX -0.06298 0.08409 0.24481 0.04119 0.24001 15 1PY 0.03772 -0.28528 0.09848 0.12469 -0.06863 16 1PZ -0.26532 0.13981 0.16843 0.16954 0.21360 17 5 C 1S 0.02586 -0.01711 -0.10891 0.00023 -0.00128 18 1PX -0.03906 -0.02612 -0.26316 0.00289 0.13017 19 1PY -0.04515 -0.14297 0.17510 -0.12461 -0.04710 20 1PZ -0.01341 0.11056 -0.23522 0.16977 0.12465 21 6 C 1S 0.02934 -0.03910 0.01063 0.07415 -0.02145 22 1PX 0.14132 -0.12272 0.05590 -0.06434 -0.10751 23 1PY -0.09195 0.24984 0.05664 -0.00215 0.07946 24 1PZ 0.09253 -0.12673 0.05645 0.12548 -0.16344 25 7 H 1S -0.27113 -0.05136 -0.12445 -0.01409 -0.24895 26 8 H 1S 0.08013 0.06620 0.24178 0.07971 -0.01825 27 9 H 1S -0.01230 -0.14290 0.11121 -0.13851 -0.06558 28 10 H 1S -0.07969 -0.10309 0.13030 -0.17474 0.24265 29 11 H 1S -0.02458 -0.03836 -0.27453 0.13174 -0.14541 30 12 H 1S 0.07015 0.10386 -0.10649 -0.16429 -0.06639 31 13 H 1S -0.14052 0.16642 -0.06203 0.00913 0.18519 32 14 C 1S -0.00232 0.02921 0.00590 0.07474 0.02020 33 1PX -0.00232 -0.16210 0.07619 0.01093 -0.20922 34 1PY -0.27427 -0.26414 0.03805 -0.03881 0.06655 35 1PZ -0.23239 0.28641 0.04960 0.16384 -0.25066 36 15 H 1S 0.13621 -0.24210 -0.03838 -0.10100 0.25159 37 16 H 1S 0.01873 -0.02836 0.06683 0.08497 -0.21349 38 17 C 1S -0.09218 -0.00467 0.00106 0.02300 -0.01197 39 1PX 0.07486 0.15100 -0.17897 -0.20242 0.10501 40 1PY 0.37623 0.21797 0.07005 -0.11775 -0.08222 41 1PZ 0.14421 -0.23374 -0.22008 0.01265 0.22619 42 18 H 1S 0.10792 -0.07818 -0.23841 -0.08617 0.20558 43 19 H 1S 0.15503 0.25654 0.13411 -0.10384 -0.15985 44 20 Li 1S -0.04297 0.01768 -0.01077 0.02922 -0.00714 45 1PX -0.01009 0.00177 0.00222 0.00667 0.00182 46 1PY 0.00202 -0.00357 0.00174 0.00141 -0.00099 47 1PZ 0.00504 0.00153 0.00148 -0.00454 0.00333 21 22 23 24 25 O O V V V Eigenvalues -- -0.34579 -0.24781 0.09382 0.11405 0.17420 1 1 C 1S -0.02453 0.06945 -0.01604 -0.02450 0.13653 2 1PX 0.15861 -0.13815 0.03678 0.05239 0.06696 3 1PY 0.01207 0.05485 -0.00687 -0.00949 0.28388 4 1PZ -0.08081 0.04331 -0.01751 -0.02527 -0.00082 5 2 C 1S -0.02455 -0.04649 0.03734 -0.01536 0.09139 6 1PX -0.15339 0.10602 -0.03540 0.04460 0.01021 7 1PY -0.11710 -0.00002 -0.02738 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34 1PY 0.99278 35 1PZ 1.09500 36 15 H 1S 0.87304 37 16 H 1S 0.89111 38 17 C 1S 1.09246 39 1PX 1.03512 40 1PY 1.05824 41 1PZ 1.09341 42 18 H 1S 0.88579 43 19 H 1S 0.87139 44 20 Li 1S 0.19048 45 1PX 0.00573 46 1PY 0.00053 47 1PZ 0.00675 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.295989 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.967639 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.052870 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.811585 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.408676 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.982763 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 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0.000000 0.000000 0.000000 0.890424 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.944127 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.854504 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 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 0.907113 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.234000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.873044 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.891114 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.279236 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.885786 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 C 0.000000 0.000000 15 H 0.000000 0.000000 16 H 0.000000 0.000000 17 C 0.000000 0.000000 18 H 0.000000 0.000000 19 H 0.871393 0.000000 20 Li 0.000000 0.203491 Mulliken charges: 1 1 C -0.295989 2 C 0.032361 3 C -0.052870 4 C -0.811585 5 C -0.408676 6 C 0.017237 7 H 0.133823 8 H 0.083491 9 H 0.136440 10 H 0.109576 11 H 0.055873 12 H 0.145496 13 H 0.092887 14 C -0.234000 15 H 0.126956 16 H 0.108886 17 C -0.279236 18 H 0.114214 19 H 0.128607 20 Li 0.796509 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.052591 2 C 0.088235 3 C 0.030621 4 C -0.666089 5 C -0.272235 6 C 0.110124 14 C 0.001841 17 C -0.036415 20 Li 0.796509 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.4690 Y= -1.1313 Z= 4.2069 Tot= 6.9920 N-N= 2.224875948767D+02 E-N=-3.924664977967D+02 KE=-2.763819180389D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.063946 -1.146103 2 O -0.964709 -1.038137 3 O -0.890113 -0.974394 4 O -0.839739 -0.906349 5 O -0.766457 -0.854050 6 O -0.688340 -0.758715 7 O -0.639152 -0.703223 8 O -0.632762 -0.703350 9 O -0.577290 -0.634305 10 O -0.542266 -0.594570 11 O -0.519814 -0.584069 12 O -0.479260 -0.538269 13 O -0.434124 -0.490823 14 O -0.426445 -0.475958 15 O -0.418650 -0.449518 16 O -0.403196 -0.451033 17 O -0.399508 -0.449423 18 O -0.381645 -0.450111 19 O -0.375390 -0.432469 20 O -0.368681 -0.446670 21 O -0.345789 -0.408132 22 O -0.247812 -0.329424 23 V 0.093821 -0.254324 24 V 0.114052 -0.193163 25 V 0.174203 -0.213269 26 V 0.179282 -0.202666 27 V 0.196471 -0.187629 28 V 0.202455 -0.208005 29 V 0.221542 -0.123694 30 V 0.223737 0.216979 31 V 0.224314 0.461832 32 V 0.224990 0.161871 33 V 0.230949 -0.121774 34 V 0.235945 -0.218280 35 V 0.237694 0.446759 36 V 0.247736 -0.218563 37 V 0.250882 -0.243469 38 V 0.254410 -0.227508 39 V 0.261922 -0.224794 40 V 0.264448 -0.229149 41 V 0.267580 -0.215110 42 V 0.270928 -0.239534 43 V 0.273196 -0.246348 44 V 0.278821 -0.248091 45 V 0.283248 -0.229085 46 V 0.290556 -0.177077 47 V 0.313691 -0.237597 Total kinetic energy from orbitals=-2.763819180389D+01 1|1| IMPERIAL COLLEGE-CHWS-294|FOpt|RPM6|ZDO|C8H11Li1|AMS1015|13-Feb-2 018|0||# opt freq pm6 geom=connectivity integral=grid=ultrafine pop=fu ll gfprint||Title Card Required||0,1|C,-1.2158631256,1.3156894899,-0.0 470324359|C,0.0053714145,0.6824050918,0.6656149541|C,-0.1580486301,-0. 8836777771,0.5275650789|C,1.3414700261,0.9796786552,0.0095793211|C,0.9 398658421,-1.2771683626,-0.4369544175|C,1.6981294366,-0.2006095833,-0. 7544670278|H,-0.8863924256,2.0335999688,-0.8154962167|H,-0.0250243604, -1.3944270613,1.5004587721|H,1.0076668137,-2.2716577769,-0.8171205682| H,-1.8316957625,1.8809933814,0.6685560032|H,-0.0206035309,0.9877445795 ,1.7299693575|H,1.489031576,1.956386722,-0.4059242915|H,2.5048540416,- 0.1943235776,-1.4728704326|C,-2.0275010188,0.1739832889,-0.6856871927| H,-1.8213414907,0.1300453043,-1.7701745603|H,-3.1101574831,0.333638631 3,-0.5730917034|C,-1.5764583553,-1.136467635,-0.016973777|H,-2.2605745 146,-1.4106545576,0.8021819458|H,-1.5878141165,-1.9736695858,-0.732728 5631|Li,2.6522626636,0.5880168038,1.5362537539||Version=EM64W-G09RevD. 01|State=1-A|HF=0.0301629|RMSD=3.476e-009|RMSF=1.338e-005|Dipole=1.979 5023,0.283029,1.8890865|PG=C01 [X(C8H11Li1)]||@ TIME IS NATURE'S WAY OF MAKING SURE EVERYTHING DOESN'T HAPPEN AT ONCE. - WOODY ALLEN Job cpu time: 0 days 0 hours 0 minutes 14.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 13 18:32:44 2018. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,24=100,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas1.cc.ic.ac.uk\ams1015\3rd Year Comp Labs\Further Work\fwprod_GS_PM6.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.2158631256,1.3156894899,-0.0470324359 C,0,0.0053714145,0.6824050918,0.6656149541 C,0,-0.1580486301,-0.8836777771,0.5275650789 C,0,1.3414700261,0.9796786552,0.0095793211 C,0,0.9398658421,-1.2771683626,-0.4369544175 C,0,1.6981294366,-0.2006095833,-0.7544670278 H,0,-0.8863924256,2.0335999688,-0.8154962167 H,0,-0.0250243604,-1.3944270613,1.5004587721 H,0,1.0076668137,-2.2716577769,-0.8171205682 H,0,-1.8316957625,1.8809933814,0.6685560032 H,0,-0.0206035309,0.9877445795,1.7299693575 H,0,1.489031576,1.956386722,-0.4059242915 H,0,2.5048540416,-0.1943235776,-1.4728704326 C,0,-2.0275010188,0.1739832889,-0.6856871927 H,0,-1.8213414907,0.1300453043,-1.7701745603 H,0,-3.1101574831,0.3336386313,-0.5730917034 C,0,-1.5764583553,-1.136467635,-0.016973777 H,0,-2.2605745146,-1.4106545576,0.8021819458 H,0,-1.5878141165,-1.9736695858,-0.7327285631 Li,0,2.6522626636,0.5880168038,1.5362537539 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5493 calculate D2E/DX2 analytically ! ! R2 R(1,7) 1.102 calculate D2E/DX2 analytically ! ! R3 R(1,10) 1.1004 calculate D2E/DX2 analytically ! ! R4 R(1,14) 1.5395 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.5806 calculate D2E/DX2 analytically ! ! R6 R(2,4) 1.5179 calculate D2E/DX2 analytically ! ! R7 R(2,11) 1.1076 calculate D2E/DX2 analytically ! ! R8 R(3,5) 1.5135 calculate D2E/DX2 analytically ! ! R9 R(3,8) 1.1068 calculate D2E/DX2 analytically ! ! R10 R(3,17) 1.5402 calculate D2E/DX2 analytically ! ! R11 R(4,6) 1.4505 calculate D2E/DX2 analytically ! ! R12 R(4,12) 1.0716 calculate D2E/DX2 analytically ! ! R13 R(4,20) 2.05 calculate D2E/DX2 analytically ! ! R14 R(5,6) 1.3545 calculate D2E/DX2 analytically ! ! R15 R(5,9) 1.0668 calculate D2E/DX2 analytically ! ! R16 R(6,13) 1.0803 calculate D2E/DX2 analytically ! ! R17 R(14,15) 1.1048 calculate D2E/DX2 analytically ! ! R18 R(14,16) 1.1001 calculate D2E/DX2 analytically ! ! R19 R(14,17) 1.5388 calculate D2E/DX2 analytically ! ! R20 R(17,18) 1.1019 calculate D2E/DX2 analytically ! ! R21 R(17,19) 1.1015 calculate D2E/DX2 analytically ! ! A1 A(2,1,7) 110.5712 calculate D2E/DX2 analytically ! ! A2 A(2,1,10) 110.6098 calculate D2E/DX2 analytically ! ! A3 A(2,1,14) 107.653 calculate D2E/DX2 analytically ! ! A4 A(7,1,10) 106.6254 calculate D2E/DX2 analytically ! ! A5 A(7,1,14) 110.5759 calculate D2E/DX2 analytically ! ! A6 A(10,1,14) 110.8364 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 106.4587 calculate D2E/DX2 analytically ! ! A8 A(1,2,4) 114.5189 calculate D2E/DX2 analytically ! ! A9 A(1,2,11) 108.1107 calculate D2E/DX2 analytically ! ! A10 A(3,2,4) 104.3182 calculate D2E/DX2 analytically ! ! A11 A(3,2,11) 110.7718 calculate D2E/DX2 analytically ! ! A12 A(4,2,11) 112.457 calculate D2E/DX2 analytically ! ! A13 A(2,3,5) 103.7839 calculate D2E/DX2 analytically ! ! A14 A(2,3,8) 111.5929 calculate D2E/DX2 analytically ! ! A15 A(2,3,17) 106.7804 calculate D2E/DX2 analytically ! ! A16 A(5,3,8) 110.6718 calculate D2E/DX2 analytically ! ! A17 A(5,3,17) 113.5829 calculate D2E/DX2 analytically ! ! A18 A(8,3,17) 110.2248 calculate D2E/DX2 analytically ! ! A19 A(2,4,6) 106.543 calculate D2E/DX2 analytically ! ! A20 A(2,4,12) 117.8588 calculate D2E/DX2 analytically ! ! A21 A(2,4,20) 101.7448 calculate D2E/DX2 analytically ! ! A22 A(6,4,12) 120.2339 calculate D2E/DX2 analytically ! ! A23 A(6,4,20) 94.5651 calculate D2E/DX2 analytically ! ! A24 A(12,4,20) 112.0148 calculate D2E/DX2 analytically ! ! A25 A(3,5,6) 110.4167 calculate D2E/DX2 analytically ! ! A26 A(3,5,9) 121.0355 calculate D2E/DX2 analytically ! ! A27 A(6,5,9) 128.4462 calculate D2E/DX2 analytically ! ! A28 A(4,6,5) 112.6806 calculate D2E/DX2 analytically ! ! A29 A(4,6,13) 121.9502 calculate D2E/DX2 analytically ! ! A30 A(5,6,13) 125.3497 calculate D2E/DX2 analytically ! ! A31 A(1,14,15) 109.7754 calculate D2E/DX2 analytically ! ! A32 A(1,14,16) 111.6381 calculate D2E/DX2 analytically ! ! A33 A(1,14,17) 107.2621 calculate D2E/DX2 analytically ! ! A34 A(15,14,16) 106.8507 calculate D2E/DX2 analytically ! ! A35 A(15,14,17) 109.7563 calculate D2E/DX2 analytically ! ! A36 A(16,14,17) 111.5656 calculate D2E/DX2 analytically ! ! A37 A(3,17,14) 106.4871 calculate D2E/DX2 analytically ! ! A38 A(3,17,18) 110.4724 calculate D2E/DX2 analytically ! ! A39 A(3,17,19) 111.3439 calculate D2E/DX2 analytically ! ! A40 A(14,17,18) 110.6698 calculate D2E/DX2 analytically ! ! A41 A(14,17,19) 111.2144 calculate D2E/DX2 analytically ! ! A42 A(18,17,19) 106.7101 calculate D2E/DX2 analytically ! ! D1 D(7,1,2,3) -125.0704 calculate D2E/DX2 analytically ! ! D2 D(7,1,2,4) -10.3503 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,11) 115.8714 calculate D2E/DX2 analytically ! ! D4 D(10,1,2,3) 117.0487 calculate D2E/DX2 analytically ! ! D5 D(10,1,2,4) -128.2312 calculate D2E/DX2 analytically ! ! D6 D(10,1,2,11) -2.0095 calculate D2E/DX2 analytically ! ! D7 D(14,1,2,3) -4.1818 calculate D2E/DX2 analytically ! ! D8 D(14,1,2,4) 110.5382 calculate D2E/DX2 analytically ! ! D9 D(14,1,2,11) -123.24 calculate D2E/DX2 analytically ! ! D10 D(2,1,14,15) -101.9441 calculate D2E/DX2 analytically ! ! D11 D(2,1,14,16) 139.7601 calculate D2E/DX2 analytically ! ! D12 D(2,1,14,17) 17.2565 calculate D2E/DX2 analytically ! ! D13 D(7,1,14,15) 18.9415 calculate D2E/DX2 analytically ! ! D14 D(7,1,14,16) -99.3544 calculate D2E/DX2 analytically ! ! D15 D(7,1,14,17) 138.142 calculate D2E/DX2 analytically ! ! D16 D(10,1,14,15) 136.9672 calculate D2E/DX2 analytically ! ! D17 D(10,1,14,16) 18.6713 calculate D2E/DX2 analytically ! ! D18 D(10,1,14,17) -103.8323 calculate D2E/DX2 analytically ! ! D19 D(1,2,3,5) 109.9274 calculate D2E/DX2 analytically ! ! D20 D(1,2,3,8) -130.8626 calculate D2E/DX2 analytically ! ! D21 D(1,2,3,17) -10.3533 calculate D2E/DX2 analytically ! ! D22 D(4,2,3,5) -11.5392 calculate D2E/DX2 analytically ! ! D23 D(4,2,3,8) 107.6708 calculate D2E/DX2 analytically ! ! D24 D(4,2,3,17) -131.8199 calculate D2E/DX2 analytically ! ! D25 D(11,2,3,5) -132.7678 calculate D2E/DX2 analytically ! ! D26 D(11,2,3,8) -13.5578 calculate D2E/DX2 analytically ! ! D27 D(11,2,3,17) 106.9516 calculate D2E/DX2 analytically ! ! D28 D(1,2,4,6) -100.9699 calculate D2E/DX2 analytically ! ! D29 D(1,2,4,12) 37.7185 calculate D2E/DX2 analytically ! ! D30 D(1,2,4,20) 160.6026 calculate D2E/DX2 analytically ! ! D31 D(3,2,4,6) 14.9942 calculate D2E/DX2 analytically ! ! D32 D(3,2,4,12) 153.6826 calculate D2E/DX2 analytically ! ! D33 D(3,2,4,20) -83.4333 calculate D2E/DX2 analytically ! ! D34 D(11,2,4,6) 135.0967 calculate D2E/DX2 analytically ! ! D35 D(11,2,4,12) -86.215 calculate D2E/DX2 analytically ! ! D36 D(11,2,4,20) 36.6691 calculate D2E/DX2 analytically ! ! D37 D(2,3,5,6) 3.985 calculate D2E/DX2 analytically ! ! D38 D(2,3,5,9) -172.6445 calculate D2E/DX2 analytically ! ! D39 D(8,3,5,6) -115.8536 calculate D2E/DX2 analytically ! ! D40 D(8,3,5,9) 67.5168 calculate D2E/DX2 analytically ! ! D41 D(17,3,5,6) 119.5445 calculate D2E/DX2 analytically ! ! D42 D(17,3,5,9) -57.085 calculate D2E/DX2 analytically ! ! D43 D(2,3,17,14) 20.9354 calculate D2E/DX2 analytically ! ! D44 D(2,3,17,18) -99.2918 calculate D2E/DX2 analytically ! ! D45 D(2,3,17,19) 142.3226 calculate D2E/DX2 analytically ! ! D46 D(5,3,17,14) -92.8411 calculate D2E/DX2 analytically ! ! D47 D(5,3,17,18) 146.9317 calculate D2E/DX2 analytically ! ! D48 D(5,3,17,19) 28.5461 calculate D2E/DX2 analytically ! ! D49 D(8,3,17,14) 142.3165 calculate D2E/DX2 analytically ! ! D50 D(8,3,17,18) 22.0893 calculate D2E/DX2 analytically ! ! D51 D(8,3,17,19) -96.2963 calculate D2E/DX2 analytically ! ! D52 D(2,4,6,5) -13.6418 calculate D2E/DX2 analytically ! ! D53 D(2,4,6,13) 167.8814 calculate D2E/DX2 analytically ! ! D54 D(12,4,6,5) -151.1463 calculate D2E/DX2 analytically ! ! D55 D(12,4,6,13) 30.3768 calculate D2E/DX2 analytically ! ! D56 D(20,4,6,5) 90.0521 calculate D2E/DX2 analytically ! ! D57 D(20,4,6,13) -88.4248 calculate D2E/DX2 analytically ! ! D58 D(3,5,6,4) 5.9015 calculate D2E/DX2 analytically ! ! D59 D(3,5,6,13) -175.683 calculate D2E/DX2 analytically ! ! D60 D(9,5,6,4) -177.7864 calculate D2E/DX2 analytically ! ! D61 D(9,5,6,13) 0.6291 calculate D2E/DX2 analytically ! ! D62 D(1,14,17,3) -23.7573 calculate D2E/DX2 analytically ! ! D63 D(1,14,17,18) 96.3426 calculate D2E/DX2 analytically ! ! D64 D(1,14,17,19) -145.227 calculate D2E/DX2 analytically ! ! D65 D(15,14,17,3) 95.4556 calculate D2E/DX2 analytically ! ! D66 D(15,14,17,18) -144.4446 calculate D2E/DX2 analytically ! ! D67 D(15,14,17,19) -26.0141 calculate D2E/DX2 analytically ! ! D68 D(16,14,17,3) -146.3058 calculate D2E/DX2 analytically ! ! D69 D(16,14,17,18) -26.206 calculate D2E/DX2 analytically ! ! D70 D(16,14,17,19) 92.2244 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 -1.215863 1.315689 -0.047032 2 6 0 0.005371 0.682405 0.665615 3 6 0 -0.158049 -0.883678 0.527565 4 6 0 1.341470 0.979679 0.009579 5 6 0 0.939866 -1.277168 -0.436954 6 6 0 1.698129 -0.200610 -0.754467 7 1 0 -0.886392 2.033600 -0.815496 8 1 0 -0.025024 -1.394427 1.500459 9 1 0 1.007667 -2.271658 -0.817121 10 1 0 -1.831696 1.880993 0.668556 11 1 0 -0.020604 0.987745 1.729969 12 1 0 1.489032 1.956387 -0.405924 13 1 0 2.504854 -0.194324 -1.472870 14 6 0 -2.027501 0.173983 -0.685687 15 1 0 -1.821341 0.130045 -1.770175 16 1 0 -3.110157 0.333639 -0.573092 17 6 0 -1.576458 -1.136468 -0.016974 18 1 0 -2.260575 -1.410655 0.802182 19 1 0 -1.587814 -1.973670 -0.732729 20 3 0 2.652263 0.588017 1.536254 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.549300 0.000000 3 C 2.507259 1.580626 0.000000 4 C 2.579934 1.517865 2.447236 0.000000 5 C 3.394425 2.434927 1.513456 2.335388 0.000000 6 C 3.360205 2.379449 2.357029 1.450535 1.354532 7 H 1.102036 2.194233 3.293146 2.599013 3.799961 8 H 3.340293 2.238553 1.106834 3.118719 2.167564 9 H 4.290243 3.453924 2.256892 3.371357 1.066833 10 H 1.100402 2.193499 3.234869 3.363867 4.344847 11 H 2.166548 1.107591 2.228652 2.194323 3.278398 12 H 2.802811 2.229904 3.413245 1.071623 3.280004 13 H 4.261090 3.404289 3.401177 2.220225 2.166763 14 C 1.539522 2.493407 2.466877 3.533059 3.312548 15 H 2.177516 3.094358 3.012272 3.727302 3.373721 16 H 2.197615 3.370839 3.377610 4.535842 4.360725 17 C 2.478711 2.505277 1.540231 3.604592 2.555008 18 H 3.040648 3.087727 2.184888 4.395070 3.434545 19 H 3.380593 3.398284 2.195598 4.225398 2.638515 20 Li 4.242487 2.788002 3.328842 2.049954 3.210104 6 7 8 9 10 6 C 0.000000 7 H 3.416895 0.000000 8 H 3.078823 4.225751 0.000000 9 H 2.184011 4.703478 2.684615 0.000000 10 H 4.337941 1.766153 3.832036 5.245353 0.000000 11 H 3.246329 2.884926 2.393206 4.262477 2.281348 12 H 2.194957 2.411711 4.141813 4.275179 3.491049 13 H 1.080253 4.110515 4.084265 2.643274 5.262919 14 C 3.745046 2.185670 3.353962 3.900087 2.187738 15 H 3.677998 2.325739 4.030858 3.831420 3.002221 16 H 4.841275 2.809584 4.099252 4.878893 2.360182 17 C 3.484631 3.341131 2.185427 2.933700 3.104862 18 H 4.422522 4.045757 2.342123 3.747648 3.322159 19 H 3.733850 4.069036 2.786568 2.613894 4.108711 20 Li 2.603786 4.488042 3.331551 4.052259 4.746638 11 12 13 14 15 11 H 0.000000 12 H 2.789141 0.000000 13 H 4.246576 2.606880 0.000000 14 C 3.244263 3.952370 4.614927 0.000000 15 H 4.028562 4.019362 4.348514 1.104783 0.000000 16 H 3.908617 4.879938 5.711103 1.100142 1.770736 17 C 3.159869 4.371986 4.434454 1.538798 2.176634 18 H 3.410363 5.182281 5.418914 2.186128 3.030462 19 H 4.158245 5.001912 4.523695 2.192704 2.357211 20 Li 2.709524 2.645297 3.112654 5.196983 5.581697 16 17 18 19 20 16 H 0.000000 17 C 2.196068 0.000000 18 H 2.378177 1.101912 0.000000 19 H 2.768878 1.101518 1.767920 0.000000 20 Li 6.141623 4.823738 5.354392 5.448740 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 1.068165 -1.373053 -0.143734 2 6 0 -0.176204 -0.780222 0.563675 3 6 0 0.081701 0.773599 0.695984 4 6 0 -1.462643 -0.880489 -0.235658 5 6 0 -0.903781 1.386698 -0.275347 6 6 0 -1.686903 0.426720 -0.822996 7 1 0 0.770617 -1.937086 -1.042519 8 1 0 -0.109912 1.132093 1.725473 9 1 0 -0.884685 2.431007 -0.492568 10 1 0 1.587144 -2.083998 0.516647 11 1 0 -0.261097 -1.250782 1.562736 12 1 0 -1.624338 -1.767331 -0.815091 13 1 0 -2.425829 0.587697 -1.594373 14 6 0 1.992751 -0.201521 -0.521601 15 1 0 1.886344 0.026692 -1.597306 16 1 0 3.051126 -0.448752 -0.351216 17 6 0 1.554275 1.014060 0.313863 18 1 0 2.176519 1.109292 1.218271 19 1 0 1.673562 1.951104 -0.252759 20 3 0 -2.881206 -0.648230 1.225863 --------------------------------------------------------------------- Rotational constants (GHZ): 3.1194260 1.6833358 1.3860326 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 2.018539998608 -2.594693778419 -0.271617658100 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 -0.332976415785 -1.474405934754 1.065190880983 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 0.154392887378 1.461889718578 1.315218851553 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 -2.763994976723 -1.663882907129 -0.445329864194 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C5 Shell 5 SP 6 bf 17 - 20 -1.707899162144 2.620478851489 -0.520329617447 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C6 Shell 6 SP 6 bf 21 - 24 -3.187784070894 0.806383733287 -1.555237768559 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H7 Shell 7 S 6 bf 25 - 25 1.456254614175 -3.660562037520 -1.970075043984 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H8 Shell 8 S 6 bf 26 - 26 -0.207703214516 2.139346019980 3.260672056036 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H9 Shell 9 S 6 bf 27 - 27 -1.671811553638 4.593938024256 -0.930818887878 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H10 Shell 10 S 6 bf 28 - 28 2.999267442597 -3.938185856634 0.976321478504 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H11 Shell 11 S 6 bf 29 - 29 -0.493402700246 -2.363636142109 2.953142829247 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H12 Shell 12 S 6 bf 30 - 30 -3.069554642855 -3.339771963609 -1.540298104591 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H13 Shell 13 S 6 bf 31 - 31 -4.584152888009 1.110585568075 -3.012927986303 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C14 Shell 14 SP 6 bf 32 - 35 3.765752703802 -0.380818764420 -0.985683220070 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H15 Shell 15 S 6 bf 36 - 36 3.564673573030 0.050440714179 -3.018471534134 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H16 Shell 16 S 6 bf 37 - 37 5.765792182426 -0.848018059317 -0.663702370783 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C17 Shell 17 SP 6 bf 38 - 41 2.937154102561 1.916296298698 0.593115919550 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H18 Shell 18 S 6 bf 42 - 42 4.113024224216 2.096257454438 2.302198791843 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H19 Shell 19 S 6 bf 43 - 43 3.162573488928 3.687052229408 -0.477644952517 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom Li20 Shell 20 SP 6 bf 44 - 47 -5.444690308972 -1.224976418375 2.316546194088 0.2627953292D+01 -0.9737395526D-02 -0.8104943356D-02 0.7567167520D+00 -0.7265876782D-01 -0.1715478915D-01 0.2976356444D+00 -0.1716155198D+00 0.7369785762D-01 0.1360296055D+00 0.1289776243D+00 0.3965149986D+00 0.6769731086D-01 0.7288614510D+00 0.4978084880D+00 0.3476677041D-01 0.3013317422D+00 0.1174825823D+00 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 222.4875948767 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: "\\icnas1.cc.ic.ac.uk\ams1015\3rd Year Comp Labs\Further Work\fwprod_GS_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=903779. 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) = 0.301629387634E-01 A.U. after 2 cycles NFock= 1 Conv=0.38D-09 -V/T= 1.0011 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=2.10D-01 Max=3.11D+00 NDo= 63 AX will form 63 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 63 RMS=3.28D-02 Max=3.57D-01 NDo= 63 LinEq1: Iter= 2 NonCon= 63 RMS=6.93D-03 Max=9.08D-02 NDo= 63 LinEq1: Iter= 3 NonCon= 63 RMS=9.41D-04 Max=4.39D-03 NDo= 63 LinEq1: Iter= 4 NonCon= 63 RMS=1.69D-04 Max=1.59D-03 NDo= 63 LinEq1: Iter= 5 NonCon= 63 RMS=2.23D-05 Max=1.36D-04 NDo= 63 LinEq1: Iter= 6 NonCon= 63 RMS=3.02D-06 Max=1.58D-05 NDo= 63 LinEq1: Iter= 7 NonCon= 21 RMS=4.03D-07 Max=1.87D-06 NDo= 63 LinEq1: Iter= 8 NonCon= 3 RMS=6.86D-08 Max=3.40D-07 NDo= 63 LinEq1: Iter= 9 NonCon= 0 RMS=9.13D-09 Max=5.45D-08 NDo= 63 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 60.82 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 -- -1.06395 -0.96471 -0.89011 -0.83974 -0.76646 Alpha occ. eigenvalues -- -0.68834 -0.63915 -0.63276 -0.57729 -0.54227 Alpha occ. eigenvalues -- -0.51981 -0.47926 -0.43412 -0.42644 -0.41865 Alpha occ. eigenvalues -- -0.40320 -0.39951 -0.38164 -0.37539 -0.36868 Alpha occ. eigenvalues -- -0.34579 -0.24781 Alpha virt. eigenvalues -- 0.09382 0.11405 0.17420 0.17928 0.19647 Alpha virt. eigenvalues -- 0.20245 0.22154 0.22374 0.22431 0.22499 Alpha virt. eigenvalues -- 0.23095 0.23595 0.23769 0.24774 0.25088 Alpha virt. eigenvalues -- 0.25441 0.26192 0.26445 0.26758 0.27093 Alpha virt. eigenvalues -- 0.27320 0.27882 0.28325 0.29056 0.31369 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.06395 -0.96471 -0.89011 -0.83974 -0.76646 1 1 C 1S 0.29980 -0.26777 0.41826 0.06539 -0.27792 2 1PX -0.03034 -0.08671 -0.06721 0.16221 -0.06881 3 1PY 0.09281 -0.06151 -0.05022 0.02100 0.05701 4 1PZ 0.02228 0.01209 0.01782 -0.11114 0.01281 5 2 C 1S 0.37812 0.05512 0.31310 -0.35072 0.09860 6 1PX 0.03039 -0.15772 0.01520 -0.00572 -0.17810 7 1PY 0.07922 0.05959 -0.15436 -0.04545 -0.02788 8 1PZ -0.04793 -0.01471 -0.05858 -0.09764 -0.02675 9 3 C 1S 0.39823 0.06928 -0.28219 -0.34411 -0.15259 10 1PX 0.00607 -0.18506 -0.08160 -0.01666 0.13329 11 1PY -0.06698 0.00812 -0.16080 0.07028 -0.09251 12 1PZ -0.06685 -0.03778 0.02156 -0.09861 0.03815 13 4 C 1S 0.23106 0.26288 0.22302 0.03303 0.44276 14 1PX 0.08254 -0.00150 0.07586 -0.11383 -0.02887 15 1PY 0.08313 0.13373 -0.04187 0.09568 -0.01283 16 1PZ 0.02070 -0.02100 0.02054 -0.12989 -0.04305 17 5 C 1S 0.27976 0.34104 -0.21434 0.16281 -0.39897 18 1PX 0.02873 -0.08985 -0.07010 -0.16604 -0.02477 19 1PY -0.11459 -0.12428 -0.03153 -0.03360 -0.09000 20 1PZ 0.03226 -0.02797 -0.04450 -0.15712 -0.02387 21 6 C 1S 0.25354 0.43569 0.00976 0.39738 0.09871 22 1PX 0.08353 0.06215 -0.02385 -0.02909 -0.09112 23 1PY -0.00402 0.01986 -0.10742 0.06407 -0.29242 24 1PZ 0.07727 0.08111 -0.00399 -0.03421 -0.01869 25 7 H 1S 0.11464 -0.09785 0.20939 0.05101 -0.13116 26 8 H 1S 0.14612 0.03098 -0.14113 -0.19653 -0.08100 27 9 H 1S 0.08350 0.10688 -0.11671 0.07630 -0.23764 28 10 H 1S 0.11265 -0.12133 0.20067 0.02807 -0.16383 29 11 H 1S 0.14134 0.01239 0.15504 -0.20283 0.04851 30 12 H 1S 0.07419 0.07994 0.11897 0.02126 0.23710 31 13 H 1S 0.07027 0.15979 0.00665 0.21821 0.06831 32 14 C 1S 0.29138 -0.40084 -0.00063 0.37499 0.02651 33 1PX -0.07872 0.02489 -0.03852 0.06436 0.05183 34 1PY 0.00850 -0.00133 -0.19170 -0.02281 0.18450 35 1PZ 0.05433 -0.04291 -0.03341 -0.05251 0.03189 36 15 H 1S 0.11548 -0.16257 -0.00203 0.19323 0.01274 37 16 H 1S 0.10423 -0.17732 0.00037 0.20524 0.01973 38 17 C 1S 0.31106 -0.28621 -0.41302 -0.00461 0.27061 39 1PX -0.06967 -0.05850 0.04301 0.14962 0.12210 40 1PY -0.07480 0.07940 -0.06812 -0.05217 0.02316 41 1PZ -0.01425 0.03699 -0.02395 -0.12027 -0.00194 42 18 H 1S 0.11889 -0.12982 -0.19122 -0.01199 0.16426 43 19 H 1S 0.11641 -0.10863 -0.21244 0.01822 0.13809 44 20 Li 1S 0.06301 0.06670 0.03537 0.00166 0.07186 45 1PX 0.00371 0.00488 0.00339 -0.00134 0.00804 46 1PY 0.00050 0.00101 -0.00104 0.00126 -0.00168 47 1PZ -0.00270 -0.00519 -0.00255 -0.00251 -0.00926 6 7 8 9 10 O O O O O Eigenvalues -- -0.68834 -0.63915 -0.63276 -0.57729 -0.54227 1 1 C 1S -0.28884 -0.14719 0.00017 -0.03678 -0.06014 2 1PX 0.08210 -0.12527 -0.11731 0.16730 -0.15260 3 1PY 0.19387 0.10130 -0.08987 -0.20152 0.18353 4 1PZ -0.07522 0.20418 -0.08295 0.10558 -0.05111 5 2 C 1S 0.08676 0.34607 0.02820 -0.01261 0.07377 6 1PX -0.15909 0.04063 -0.17436 -0.13268 0.12566 7 1PY 0.16291 -0.10715 -0.19147 -0.15581 -0.08268 8 1PZ 0.05277 0.19932 -0.15830 0.26948 0.04416 9 3 C 1S 0.11934 -0.26969 -0.19861 0.02123 0.07338 10 1PX -0.20733 0.01127 -0.08117 -0.10467 0.16719 11 1PY -0.09320 -0.20725 0.16387 0.16742 0.03542 12 1PZ 0.00616 -0.05245 -0.22560 0.32702 0.03877 13 4 C 1S 0.05368 -0.25315 0.23134 0.11049 0.01418 14 1PX 0.06018 0.13493 0.11959 -0.12122 -0.06930 15 1PY 0.02321 0.03398 -0.21681 -0.15255 -0.25966 16 1PZ 0.10579 0.17728 0.07045 0.03797 -0.11678 17 5 C 1S 0.01125 0.10170 0.29011 0.06745 -0.00045 18 1PX 0.07447 -0.18883 0.10968 -0.06502 0.07205 19 1PY -0.05979 0.03728 0.21001 0.23586 0.33652 20 1PZ 0.12348 -0.19658 0.01169 0.05806 -0.07695 21 6 C 1S -0.17269 0.05654 -0.27532 -0.01529 0.01117 22 1PX 0.09421 0.02211 0.19135 -0.15307 -0.25550 23 1PY -0.04844 0.28038 0.01807 0.01973 0.02659 24 1PZ 0.12309 -0.03647 0.13326 -0.03919 -0.32701 25 7 H 1S -0.16911 -0.19025 0.09788 -0.03238 -0.02811 26 8 H 1S 0.06118 -0.20518 -0.18781 0.27701 0.05526 27 9 H 1S -0.04424 0.09421 0.27756 0.17698 0.23148 28 10 H 1S -0.21519 -0.06943 -0.02929 0.17020 -0.18515 29 11 H 1S 0.03260 0.31345 -0.01662 0.22756 0.08728 30 12 H 1S -0.02601 -0.21836 0.19536 0.13805 0.19482 31 13 H 1S -0.18323 0.05933 -0.28243 0.08688 0.30378 32 14 C 1S 0.36808 0.02779 -0.03179 0.05662 0.06144 33 1PX 0.13899 0.05822 0.01112 0.33427 -0.19112 34 1PY 0.00119 0.16140 0.09643 -0.10240 0.07336 35 1PZ -0.16757 0.07583 -0.08353 0.02555 -0.17701 36 15 H 1S 0.25706 -0.01734 0.05188 -0.02414 0.17012 37 16 H 1S 0.23720 0.03279 -0.02988 0.26534 -0.13071 38 17 C 1S -0.29359 0.07776 0.08926 -0.05521 -0.06033 39 1PX -0.00568 0.19140 0.08565 0.16568 -0.24503 40 1PY -0.17355 -0.04753 0.17029 0.08412 -0.07327 41 1PZ -0.14456 -0.06029 -0.14211 0.18515 -0.13962 42 18 H 1S -0.21975 0.07077 0.00810 0.14837 -0.21187 43 19 H 1S -0.18070 0.04542 0.19244 -0.02654 -0.03311 44 20 Li 1S 0.01432 -0.02235 0.01662 0.06852 0.00747 45 1PX 0.00400 -0.00152 0.00364 0.00689 -0.00394 46 1PY -0.00012 0.00078 -0.00362 -0.00266 -0.00334 47 1PZ -0.00108 0.00667 -0.00139 -0.00622 0.00131 11 12 13 14 15 O O O O O Eigenvalues -- -0.51981 -0.47926 -0.43412 -0.42644 -0.41865 1 1 C 1S -0.01357 0.00062 -0.04780 0.03805 0.06414 2 1PX 0.12528 0.18980 -0.28049 -0.01883 -0.30529 3 1PY 0.23749 -0.13214 -0.13391 0.12735 -0.03748 4 1PZ 0.23360 0.40153 0.07435 -0.10737 0.10353 5 2 C 1S -0.05244 -0.03283 0.08635 0.11866 -0.02730 6 1PX 0.10426 0.07509 0.09663 -0.05991 0.21680 7 1PY 0.05841 -0.03749 0.00032 0.11790 -0.03458 8 1PZ -0.10717 0.18167 -0.25270 -0.11953 -0.13883 9 3 C 1S -0.02288 0.03427 0.12467 -0.04547 -0.01118 10 1PX 0.10191 -0.04582 -0.03276 -0.10411 -0.36503 11 1PY -0.06856 0.07618 0.00552 -0.04794 0.03204 12 1PZ -0.11550 -0.24427 -0.17300 -0.09854 0.20962 13 4 C 1S 0.14243 0.01122 -0.11049 -0.00348 -0.04789 14 1PX -0.06363 -0.17118 0.24626 0.07521 -0.06267 15 1PY -0.12778 0.09404 -0.17659 0.40884 0.03258 16 1PZ -0.10945 -0.06719 -0.13986 0.10755 -0.13060 17 5 C 1S 0.11720 -0.00940 -0.01679 -0.03788 0.02627 18 1PX 0.03364 0.20772 0.21237 0.21037 -0.04498 19 1PY 0.14910 -0.04221 -0.14776 0.37932 0.04047 20 1PZ -0.04939 0.12905 -0.02456 0.15304 0.23026 21 6 C 1S -0.08295 0.01976 0.00550 -0.00468 -0.00538 22 1PX 0.06812 -0.06240 0.03817 -0.24445 -0.10453 23 1PY -0.04559 -0.18371 0.08569 -0.35827 -0.07361 24 1PZ 0.03022 -0.00598 -0.31159 -0.08368 0.06296 25 7 H 1S -0.24224 -0.22894 0.04459 0.02973 0.05147 26 8 H 1S -0.12178 -0.13465 -0.05653 -0.10128 0.22149 27 9 H 1S 0.16889 -0.04617 -0.11567 0.25100 0.00972 28 10 H 1S 0.02279 0.31318 -0.02724 -0.10336 -0.01207 29 11 H 1S -0.12700 0.12341 -0.15070 -0.06386 -0.12757 30 12 H 1S 0.18700 -0.01142 0.07065 -0.30337 0.01226 31 13 H 1S -0.10077 0.02945 0.18314 0.14921 0.00948 32 14 C 1S 0.03924 -0.00434 -0.03745 -0.01682 0.01859 33 1PX -0.02799 0.05335 0.48322 0.06053 -0.06541 34 1PY -0.08444 0.09757 0.02707 -0.17861 0.41377 35 1PZ 0.44036 0.06489 0.04028 0.07903 0.13711 36 15 H 1S -0.29457 -0.03817 -0.08293 -0.10309 -0.02301 37 16 H 1S 0.06352 0.02766 0.35490 0.08090 -0.10140 38 17 C 1S -0.01055 -0.00112 -0.05400 -0.02651 -0.02711 39 1PX -0.01410 -0.15700 -0.03450 0.10491 0.40318 40 1PY -0.37059 0.09865 0.06518 0.13765 -0.21252 41 1PZ 0.16735 -0.39822 0.04399 0.05432 -0.24211 42 18 H 1S 0.06152 -0.30549 -0.01124 0.07628 -0.00619 43 19 H 1S -0.28559 0.20084 -0.00944 0.07219 -0.02786 44 20 Li 1S 0.00275 0.02068 -0.09643 0.00207 -0.01188 45 1PX -0.00077 0.00257 -0.01661 0.00367 -0.00518 46 1PY -0.00217 0.00026 -0.00040 0.00521 0.00254 47 1PZ -0.00254 -0.00534 0.01753 -0.00307 0.00103 16 17 18 19 20 O O O O O Eigenvalues -- -0.40320 -0.39951 -0.38164 -0.37539 -0.36868 1 1 C 1S 0.05443 0.05609 0.01451 0.01851 -0.00348 2 1PX -0.11245 0.21656 0.01548 -0.18263 0.16374 3 1PY 0.37877 0.28989 -0.02550 0.17332 -0.01862 4 1PZ 0.27121 -0.12465 0.19974 -0.02436 0.31177 5 2 C 1S 0.04515 0.01586 0.02238 -0.03613 0.00927 6 1PX 0.35909 -0.13961 -0.12088 -0.05084 -0.20761 7 1PY -0.10711 0.06269 0.04011 -0.52718 -0.06944 8 1PZ -0.08392 -0.03870 -0.33696 -0.07061 -0.22969 9 3 C 1S -0.06575 -0.00011 -0.00814 -0.05432 0.00064 10 1PX -0.06509 -0.27181 0.22242 0.13135 -0.11798 11 1PY 0.06783 0.00873 -0.03864 0.53412 0.14445 12 1PZ 0.11089 0.02789 0.35161 -0.02859 -0.09489 13 4 C 1S -0.02040 -0.01302 0.09743 -0.00271 0.02757 14 1PX -0.06298 0.08409 0.24481 0.04119 0.24001 15 1PY 0.03772 -0.28528 0.09848 0.12469 -0.06863 16 1PZ -0.26532 0.13981 0.16843 0.16954 0.21360 17 5 C 1S 0.02586 -0.01711 -0.10891 0.00023 -0.00128 18 1PX -0.03906 -0.02612 -0.26316 0.00289 0.13017 19 1PY -0.04515 -0.14297 0.17510 -0.12461 -0.04710 20 1PZ -0.01341 0.11056 -0.23522 0.16977 0.12465 21 6 C 1S 0.02934 -0.03910 0.01063 0.07415 -0.02145 22 1PX 0.14132 -0.12272 0.05590 -0.06434 -0.10751 23 1PY -0.09195 0.24984 0.05664 -0.00215 0.07946 24 1PZ 0.09253 -0.12673 0.05645 0.12548 -0.16344 25 7 H 1S -0.27113 -0.05136 -0.12445 -0.01409 -0.24895 26 8 H 1S 0.08013 0.06620 0.24178 0.07971 -0.01825 27 9 H 1S -0.01230 -0.14290 0.11121 -0.13851 -0.06558 28 10 H 1S -0.07969 -0.10309 0.13030 -0.17474 0.24265 29 11 H 1S -0.02458 -0.03836 -0.27453 0.13174 -0.14541 30 12 H 1S 0.07015 0.10386 -0.10649 -0.16429 -0.06639 31 13 H 1S -0.14052 0.16642 -0.06203 0.00913 0.18519 32 14 C 1S -0.00232 0.02921 0.00590 0.07474 0.02020 33 1PX -0.00232 -0.16210 0.07619 0.01093 -0.20922 34 1PY -0.27427 -0.26414 0.03805 -0.03881 0.06655 35 1PZ -0.23239 0.28641 0.04960 0.16384 -0.25066 36 15 H 1S 0.13621 -0.24210 -0.03838 -0.10100 0.25159 37 16 H 1S 0.01873 -0.02836 0.06683 0.08497 -0.21349 38 17 C 1S -0.09218 -0.00467 0.00106 0.02300 -0.01197 39 1PX 0.07486 0.15100 -0.17897 -0.20242 0.10501 40 1PY 0.37623 0.21797 0.07005 -0.11775 -0.08222 41 1PZ 0.14421 -0.23374 -0.22008 0.01265 0.22619 42 18 H 1S 0.10792 -0.07818 -0.23841 -0.08617 0.20558 43 19 H 1S 0.15503 0.25654 0.13411 -0.10384 -0.15985 44 20 Li 1S -0.04297 0.01768 -0.01077 0.02922 -0.00714 45 1PX -0.01009 0.00177 0.00222 0.00667 0.00182 46 1PY 0.00202 -0.00357 0.00174 0.00141 -0.00099 47 1PZ 0.00504 0.00153 0.00148 -0.00454 0.00333 21 22 23 24 25 O O V V V Eigenvalues -- -0.34579 -0.24781 0.09382 0.11405 0.17420 1 1 C 1S -0.02453 0.06945 -0.01604 -0.02450 0.13653 2 1PX 0.15861 -0.13815 0.03678 0.05239 0.06696 3 1PY 0.01207 0.05485 -0.00687 -0.00949 0.28388 4 1PZ -0.08081 0.04331 -0.01751 -0.02527 -0.00082 5 2 C 1S -0.02455 -0.04649 0.03734 -0.01536 0.09139 6 1PX -0.15339 0.10602 -0.03540 0.04460 0.01021 7 1PY -0.11710 -0.00002 -0.02738 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0.01456 -0.00955 -0.07159 28 10 H 1S 0.00323 -0.03356 0.00650 0.00638 0.07539 29 11 H 1S 0.16336 -0.09142 0.02088 0.02263 0.04753 30 12 H 1S -0.03810 -0.09398 0.07202 -0.00980 0.07245 31 13 H 1S -0.03832 0.00498 -0.01896 -0.03460 -0.01589 32 14 C 1S 0.04370 -0.00705 -0.00057 -0.00873 0.01771 33 1PX -0.14786 0.02003 -0.00079 0.01073 0.06816 34 1PY 0.01723 0.02499 -0.00875 0.00283 0.47020 35 1PZ 0.10984 0.00125 -0.00122 -0.00736 0.11234 36 15 H 1S -0.04750 0.00055 -0.00422 -0.00475 0.00854 37 16 H 1S -0.09424 0.01174 -0.01496 -0.00985 0.01425 38 17 C 1S -0.01524 -0.05414 -0.04957 -0.01658 -0.12882 39 1PX 0.12425 0.10575 0.09809 0.04162 -0.03918 40 1PY -0.07226 0.01595 -0.00107 -0.00249 0.29575 41 1PZ -0.07891 -0.00940 -0.02943 -0.01562 0.15371 42 18 H 1S -0.00849 0.02226 0.01941 0.00573 -0.03860 43 19 H 1S -0.01105 0.00011 -0.00894 -0.00909 -0.13578 44 20 Li 1S -0.13198 0.21022 -0.34520 0.87396 -0.01726 45 1PX -0.02027 0.04202 0.00643 -0.12132 0.01032 46 1PY 0.00279 -0.01263 0.01907 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0.66204 36 37 38 39 40 V V V V V Eigenvalues -- 0.24774 0.25088 0.25441 0.26192 0.26445 1 1 C 1S 0.06994 -0.00058 0.03025 -0.00221 0.06073 2 1PX 0.18954 -0.05478 -0.04407 0.14844 0.01440 3 1PY -0.07735 0.05941 -0.00891 0.01148 -0.05308 4 1PZ 0.27144 0.11146 -0.02672 0.12465 -0.04182 5 2 C 1S 0.06197 -0.33178 -0.34585 0.05458 0.14501 6 1PX -0.03339 0.04515 0.19766 0.02910 -0.03383 7 1PY -0.16190 0.13835 -0.08063 -0.08974 -0.12453 8 1PZ 0.11782 -0.16227 -0.03100 0.13741 0.16265 9 3 C 1S -0.00089 -0.20340 0.40613 -0.08152 0.11466 10 1PX 0.04589 0.03061 -0.17511 0.02809 -0.05415 11 1PY -0.12629 -0.16194 0.02532 -0.05777 0.06808 12 1PZ -0.02873 -0.28238 0.11997 -0.24400 -0.03191 13 4 C 1S 0.10482 0.09182 0.22296 0.05888 0.02719 14 1PX -0.03580 0.07111 0.18718 0.03538 -0.04819 15 1PY 0.25955 0.08896 0.23283 0.10883 0.10624 16 1PZ -0.08262 0.04763 0.09949 0.00700 -0.11162 17 5 C 1S -0.02864 0.01120 -0.20033 0.00267 0.08104 18 1PX 0.09941 -0.04335 -0.03539 0.00337 -0.18937 19 1PY 0.14608 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0.03540 -0.03110 10 1PX -0.02284 -0.10666 -0.05849 -0.04609 0.08076 11 1PY -0.09118 -0.14011 -0.00206 -0.01510 -0.08445 12 1PZ -0.24184 -0.07748 0.05044 0.06323 0.12446 13 4 C 1S 0.07962 0.04108 0.01397 0.01157 0.17137 14 1PX 0.11035 0.10246 0.01094 -0.01731 0.11550 15 1PY 0.15203 0.03427 0.02334 0.03169 0.05564 16 1PZ 0.05521 0.08526 0.00197 0.01213 0.00717 17 5 C 1S -0.08537 -0.05283 -0.01695 0.02553 0.58227 18 1PX 0.02008 0.10192 0.00455 -0.01071 -0.07219 19 1PY 0.18631 0.08143 0.04160 -0.02664 0.10360 20 1PZ 0.02464 0.06712 -0.01584 -0.01983 -0.13979 21 6 C 1S 0.05192 0.17133 -0.00294 -0.03303 -0.19126 22 1PX 0.05848 -0.05372 0.02287 -0.03049 -0.29477 23 1PY 0.15796 0.10655 0.02333 -0.00403 -0.16101 24 1PZ 0.00085 -0.08022 0.02224 -0.02611 -0.21501 25 7 H 1S -0.12740 -0.14812 -0.06157 0.59056 -0.04093 26 8 H 1S 0.21211 0.15198 -0.06687 -0.06188 -0.03523 27 9 H 1S -0.10476 -0.00693 -0.01984 0.00555 -0.54346 28 10 H 1S 0.39657 -0.09171 0.14928 0.33008 0.01109 29 11 H 1S -0.31403 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1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 42 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 43 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 20 Li 1S 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 6 C 1S 1.10146 22 1PX 0.00000 0.96539 23 1PY 0.00000 0.00000 0.97417 24 1PZ 0.00000 0.00000 0.00000 0.94175 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.86618 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 42 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 43 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 20 Li 1S 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 8 H 1S 0.91651 27 9 H 1S 0.00000 0.86356 28 10 H 1S 0.00000 0.00000 0.89042 29 11 H 1S 0.00000 0.00000 0.00000 0.94413 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.85450 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 42 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 43 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 20 Li 1S 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 35 31 13 H 1S 0.90711 32 14 C 1S 0.00000 1.08716 33 1PX 0.00000 0.00000 1.05907 34 1PY 0.00000 0.00000 0.00000 0.99278 35 1PZ 0.00000 0.00000 0.00000 0.00000 1.09500 36 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 42 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 43 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 20 Li 1S 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 36 15 H 1S 0.87304 37 16 H 1S 0.00000 0.89111 38 17 C 1S 0.00000 0.00000 1.09246 39 1PX 0.00000 0.00000 0.00000 1.03512 40 1PY 0.00000 0.00000 0.00000 0.00000 1.05824 41 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 42 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 43 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 20 Li 1S 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 1PZ 1.09341 42 18 H 1S 0.00000 0.88579 43 19 H 1S 0.00000 0.00000 0.87139 44 20 Li 1S 0.00000 0.00000 0.00000 0.19048 45 1PX 0.00000 0.00000 0.00000 0.00000 0.00573 46 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 46 1PY 0.00053 47 1PZ 0.00000 0.00675 Gross orbital populations: 1 1 1 C 1S 1.09646 2 1PX 1.03923 3 1PY 1.03987 4 1PZ 1.12043 5 2 C 1S 1.08702 6 1PX 0.93697 7 1PY 0.95135 8 1PZ 0.99231 9 3 C 1S 1.09305 10 1PX 0.94461 11 1PY 0.99610 12 1PZ 1.01911 13 4 C 1S 1.13706 14 1PX 1.28104 15 1PY 1.05994 16 1PZ 1.33355 17 5 C 1S 1.10930 18 1PX 1.09402 19 1PY 1.05951 20 1PZ 1.14584 21 6 C 1S 1.10146 22 1PX 0.96539 23 1PY 0.97417 24 1PZ 0.94175 25 7 H 1S 0.86618 26 8 H 1S 0.91651 27 9 H 1S 0.86356 28 10 H 1S 0.89042 29 11 H 1S 0.94413 30 12 H 1S 0.85450 31 13 H 1S 0.90711 32 14 C 1S 1.08716 33 1PX 1.05907 34 1PY 0.99278 35 1PZ 1.09500 36 15 H 1S 0.87304 37 16 H 1S 0.89111 38 17 C 1S 1.09246 39 1PX 1.03512 40 1PY 1.05824 41 1PZ 1.09341 42 18 H 1S 0.88579 43 19 H 1S 0.87139 44 20 Li 1S 0.19048 45 1PX 0.00573 46 1PY 0.00053 47 1PZ 0.00675 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.295989 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.967639 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.052870 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.811585 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.408676 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.982763 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 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 0.866177 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.916509 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.863560 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.890424 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.944127 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.854504 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 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 0.907113 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.234000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.873044 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.891114 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.279236 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.885786 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 C 0.000000 0.000000 15 H 0.000000 0.000000 16 H 0.000000 0.000000 17 C 0.000000 0.000000 18 H 0.000000 0.000000 19 H 0.871393 0.000000 20 Li 0.000000 0.203491 Mulliken charges: 1 1 C -0.295989 2 C 0.032361 3 C -0.052870 4 C -0.811585 5 C -0.408676 6 C 0.017237 7 H 0.133823 8 H 0.083491 9 H 0.136440 10 H 0.109576 11 H 0.055873 12 H 0.145496 13 H 0.092887 14 C -0.234000 15 H 0.126956 16 H 0.108886 17 C -0.279236 18 H 0.114214 19 H 0.128607 20 Li 0.796509 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.052591 2 C 0.088235 3 C 0.030621 4 C -0.666089 5 C -0.272235 6 C 0.110124 14 C 0.001841 17 C -0.036415 20 Li 0.796509 APT charges: 1 1 C -0.318067 2 C 0.197664 3 C 0.030560 4 C -1.180879 5 C -0.575431 6 C 0.412934 7 H 0.125172 8 H 0.031150 9 H 0.168391 10 H 0.090443 11 H 0.001712 12 H 0.207317 13 H 0.091680 14 C -0.205765 15 H 0.111294 16 H 0.095808 17 C -0.294158 18 H 0.094662 19 H 0.126068 20 Li 0.789420 Sum of APT charges = -0.00003 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.102452 2 C 0.199375 3 C 0.061710 4 C -0.973562 5 C -0.407040 6 C 0.504614 14 C 0.001337 17 C -0.073427 20 Li 0.789420 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.4690 Y= -1.1313 Z= 4.2069 Tot= 6.9920 N-N= 2.224875948767D+02 E-N=-3.924664977962D+02 KE=-2.763819180491D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.063946 -1.146103 2 O -0.964709 -1.038137 3 O -0.890113 -0.974394 4 O -0.839739 -0.906349 5 O -0.766457 -0.854050 6 O -0.688340 -0.758715 7 O -0.639152 -0.703223 8 O -0.632762 -0.703350 9 O -0.577290 -0.634305 10 O -0.542266 -0.594570 11 O -0.519814 -0.584069 12 O -0.479260 -0.538269 13 O -0.434124 -0.490823 14 O -0.426445 -0.475958 15 O -0.418650 -0.449518 16 O -0.403196 -0.451033 17 O -0.399508 -0.449423 18 O -0.381645 -0.450111 19 O -0.375390 -0.432469 20 O -0.368681 -0.446670 21 O -0.345789 -0.408132 22 O -0.247812 -0.329424 23 V 0.093821 -0.254324 24 V 0.114052 -0.193163 25 V 0.174203 -0.213269 26 V 0.179282 -0.202666 27 V 0.196471 -0.187629 28 V 0.202455 -0.208005 29 V 0.221542 -0.123694 30 V 0.223737 0.216980 31 V 0.224314 0.461832 32 V 0.224990 0.161871 33 V 0.230949 -0.121774 34 V 0.235945 -0.218280 35 V 0.237694 0.446759 36 V 0.247736 -0.218563 37 V 0.250882 -0.243469 38 V 0.254410 -0.227508 39 V 0.261922 -0.224794 40 V 0.264448 -0.229149 41 V 0.267580 -0.215110 42 V 0.270928 -0.239534 43 V 0.273196 -0.246348 44 V 0.278821 -0.248091 45 V 0.283248 -0.229085 46 V 0.290556 -0.177077 47 V 0.313691 -0.237597 Total kinetic energy from orbitals=-2.763819180491D+01 Exact polarizability: 65.236 10.425 66.852 0.747 1.406 50.363 Approx polarizability: 40.546 7.287 48.641 3.076 2.512 36.327 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 --- -2.4036 -2.1864 -1.6612 0.0080 0.0656 0.1562 Low frequencies --- 61.5396 85.7532 142.5218 Diagonal vibrational polarizability: 54.4487178 139.9178165 65.3079840 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 -- 61.5396 85.7532 142.5218 Red. masses -- 2.4563 2.5928 3.1695 Frc consts -- 0.0055 0.0112 0.0379 IR Inten -- 15.7784 15.4569 8.6212 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.03 0.17 -0.03 -0.02 0.00 0.06 -0.05 0.07 2 6 -0.01 0.02 0.05 0.00 0.05 -0.02 0.00 -0.06 -0.04 3 6 0.03 0.02 0.03 0.04 0.04 -0.05 -0.02 -0.06 0.04 4 6 0.05 0.03 -0.05 -0.02 0.04 0.00 0.06 -0.02 -0.13 5 6 0.01 0.05 0.07 -0.03 0.05 0.03 -0.13 0.01 0.19 6 6 0.03 0.06 0.02 -0.07 0.07 0.07 0.00 0.01 0.00 7 1 0.09 -0.30 0.32 -0.05 0.09 -0.06 0.14 -0.13 0.10 8 1 0.10 0.03 0.04 0.10 0.04 -0.04 0.10 -0.15 0.10 9 1 -0.01 0.06 0.12 -0.05 0.06 0.05 -0.23 0.05 0.36 10 1 0.13 0.20 0.35 -0.14 -0.13 -0.04 0.06 0.02 0.15 11 1 -0.10 0.06 0.05 -0.01 0.08 0.00 -0.08 -0.10 -0.07 12 1 0.14 0.07 -0.13 0.04 0.08 -0.08 0.03 -0.01 -0.13 13 1 0.04 0.08 0.02 -0.14 0.09 0.14 0.03 0.05 -0.03 14 6 -0.11 -0.02 -0.13 0.13 -0.10 0.12 0.03 -0.04 0.04 15 1 -0.40 -0.07 -0.11 0.43 -0.21 0.07 0.13 -0.16 0.00 16 1 -0.05 0.05 -0.39 0.07 -0.15 0.43 0.03 0.03 0.17 17 6 0.02 -0.02 -0.07 0.02 0.03 -0.13 -0.08 0.04 -0.14 18 1 0.09 -0.07 -0.11 0.02 0.28 -0.15 -0.01 0.31 -0.22 19 1 0.01 -0.01 -0.05 -0.06 -0.08 -0.33 -0.27 -0.05 -0.33 20 3 -0.11 -0.21 -0.17 -0.07 -0.31 -0.03 0.14 0.32 -0.05 4 5 6 A A A Frequencies -- 198.6794 298.5343 380.5566 Red. masses -- 5.1068 2.8901 2.5996 Frc consts -- 0.1188 0.1518 0.2218 IR Inten -- 62.4883 9.7115 0.7983 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.04 -0.12 -0.15 0.02 -0.06 0.08 0.01 0.03 2 6 0.08 -0.02 0.08 -0.03 0.01 0.12 -0.04 -0.12 -0.06 3 6 0.06 -0.02 0.05 -0.02 0.01 0.13 0.00 -0.14 0.04 4 6 0.02 -0.06 0.18 0.04 0.01 0.01 -0.14 0.05 0.04 5 6 0.01 -0.06 0.08 0.05 0.00 0.05 0.18 -0.04 -0.06 6 6 0.03 -0.09 0.10 0.22 -0.03 -0.14 0.02 0.07 0.00 7 1 -0.12 0.20 -0.18 -0.29 0.19 -0.13 0.23 -0.12 0.07 8 1 0.11 -0.01 0.06 0.04 0.04 0.12 -0.04 -0.21 0.05 9 1 -0.02 -0.07 0.05 0.06 0.01 0.06 0.42 -0.06 -0.17 10 1 0.02 -0.10 -0.28 -0.15 -0.15 -0.25 0.14 0.15 0.15 11 1 0.16 -0.03 0.08 0.00 -0.02 0.10 -0.07 -0.21 -0.10 12 1 0.03 -0.11 0.24 0.06 -0.03 0.06 -0.28 0.08 0.03 13 1 0.06 -0.13 0.06 0.43 -0.07 -0.34 0.06 0.15 -0.01 14 6 0.04 0.04 -0.05 -0.09 -0.01 0.00 0.01 0.08 0.01 15 1 0.13 0.04 -0.05 0.01 -0.04 -0.02 0.01 0.02 0.00 16 1 0.02 0.01 0.03 -0.12 -0.05 0.09 0.02 0.15 0.04 17 6 0.02 0.04 -0.07 -0.07 0.05 -0.08 -0.07 0.08 -0.05 18 1 0.09 0.13 -0.12 0.05 0.23 -0.18 0.01 0.33 -0.14 19 1 -0.08 0.03 -0.12 -0.22 -0.02 -0.23 -0.30 0.04 -0.19 20 3 -0.52 0.22 -0.39 0.10 -0.12 0.04 -0.11 -0.03 0.11 7 8 9 A A A Frequencies -- 491.2858 531.2857 604.1395 Red. masses -- 2.6348 4.7428 3.1460 Frc consts -- 0.3747 0.7888 0.6765 IR Inten -- 16.1470 2.9113 9.6606 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 -0.03 0.00 0.14 -0.21 -0.07 0.02 0.18 0.02 2 6 0.01 -0.02 0.07 0.20 -0.06 0.01 -0.05 0.03 0.14 3 6 0.02 -0.01 0.03 -0.18 0.02 -0.03 -0.11 -0.05 0.10 4 6 0.11 -0.05 -0.08 0.15 0.14 0.15 0.02 0.02 -0.01 5 6 0.13 -0.04 -0.09 -0.04 0.20 -0.09 0.02 -0.01 -0.03 6 6 -0.10 0.02 0.15 0.04 0.10 0.02 -0.05 0.03 0.02 7 1 -0.16 0.10 -0.07 0.08 -0.16 -0.08 -0.09 0.11 0.11 8 1 -0.07 0.04 0.00 -0.33 -0.03 -0.04 -0.06 0.12 0.05 9 1 0.30 -0.08 -0.28 0.06 0.18 -0.13 0.24 -0.05 -0.18 10 1 -0.06 -0.16 -0.15 0.18 -0.26 -0.16 0.07 0.25 0.06 11 1 -0.03 -0.01 0.07 0.33 -0.04 0.03 -0.05 -0.11 0.07 12 1 0.28 0.05 -0.28 0.05 0.14 0.16 0.19 0.06 -0.12 13 1 -0.33 0.09 0.39 0.03 -0.10 -0.01 -0.06 0.03 0.03 14 6 -0.11 0.01 0.05 -0.06 -0.06 0.02 0.16 -0.01 -0.16 15 1 -0.16 0.02 0.05 -0.07 -0.06 0.02 0.50 -0.09 -0.18 16 1 -0.11 0.01 0.01 -0.01 0.17 0.06 0.12 -0.02 0.15 17 6 -0.03 0.07 0.01 -0.23 -0.08 0.01 -0.11 -0.19 -0.06 18 1 0.04 0.22 -0.07 -0.28 -0.09 0.05 -0.11 -0.35 -0.03 19 1 -0.13 0.02 -0.11 -0.16 -0.09 0.00 -0.14 -0.08 0.11 20 3 0.16 0.05 -0.16 -0.02 -0.01 -0.02 0.07 0.01 -0.05 10 11 12 A A A Frequencies -- 701.6531 728.4616 775.2410 Red. masses -- 3.0336 3.3490 1.8464 Frc consts -- 0.8799 1.0471 0.6538 IR Inten -- 3.8543 4.2504 36.3229 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.00 0.06 0.05 -0.05 -0.07 0.06 0.02 0.03 2 6 0.04 -0.06 0.17 0.09 0.18 -0.12 -0.02 0.02 0.01 3 6 0.04 -0.14 -0.04 0.00 0.11 0.25 -0.04 0.03 0.02 4 6 0.03 0.18 0.03 0.00 0.08 -0.01 0.01 -0.07 -0.10 5 6 -0.06 -0.11 -0.03 -0.03 -0.16 0.03 0.00 0.05 -0.01 6 6 -0.15 0.07 -0.19 -0.14 -0.02 -0.09 0.04 -0.01 0.03 7 1 -0.19 0.35 -0.10 0.10 -0.21 0.03 -0.06 0.30 -0.13 8 1 0.03 0.00 -0.08 -0.01 0.12 0.22 -0.04 0.06 0.00 9 1 -0.14 -0.02 0.37 0.29 -0.24 -0.39 0.01 0.02 -0.12 10 1 0.06 -0.27 -0.29 -0.06 0.03 0.12 -0.07 -0.24 -0.18 11 1 -0.04 -0.13 0.12 0.09 0.04 -0.17 -0.08 0.02 -0.01 12 1 0.05 0.12 0.11 0.00 -0.03 0.17 0.33 0.07 -0.40 13 1 -0.22 0.06 -0.11 -0.03 0.02 -0.17 0.04 0.00 0.02 14 6 0.04 0.02 0.02 0.01 -0.08 0.00 0.07 -0.03 0.02 15 1 -0.27 0.05 0.04 -0.11 0.03 0.03 -0.33 0.03 0.04 16 1 0.09 0.06 -0.29 0.03 -0.04 -0.13 0.14 0.09 -0.39 17 6 0.06 0.01 0.01 0.01 -0.04 0.06 0.00 -0.06 0.01 18 1 0.06 0.14 -0.01 0.22 0.22 -0.14 0.00 0.16 -0.04 19 1 -0.07 -0.01 -0.05 -0.18 -0.17 -0.22 -0.10 -0.14 -0.18 20 3 0.02 -0.01 -0.02 -0.01 -0.01 -0.01 -0.18 0.03 0.20 13 14 15 A A A Frequencies -- 793.5592 809.7419 851.6674 Red. masses -- 1.7503 1.3363 1.4253 Frc consts -- 0.6494 0.5162 0.6091 IR Inten -- 41.3539 92.1792 142.0190 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.05 -0.04 -0.02 0.03 -0.03 0.05 -0.03 0.07 2 6 0.05 0.01 0.02 0.00 0.04 -0.02 0.02 0.02 -0.02 3 6 0.04 -0.01 0.01 -0.01 0.01 0.03 0.00 0.05 0.03 4 6 0.06 0.03 -0.04 0.03 -0.01 -0.01 0.03 0.00 -0.10 5 6 0.02 -0.07 -0.01 0.09 -0.01 -0.08 0.04 -0.04 0.03 6 6 -0.03 0.01 -0.06 0.04 -0.02 -0.01 0.02 -0.02 -0.02 7 1 0.02 -0.23 0.09 0.03 -0.09 0.04 -0.12 0.24 -0.07 8 1 0.02 0.02 0.00 -0.14 0.07 -0.02 0.06 0.07 0.04 9 1 -0.06 -0.03 0.17 -0.47 0.13 0.54 0.05 -0.05 -0.02 10 1 0.10 0.11 0.06 -0.03 0.13 0.10 -0.01 -0.27 -0.19 11 1 0.02 0.00 0.01 0.01 0.00 -0.03 -0.13 0.04 -0.03 12 1 0.48 0.14 -0.34 -0.10 -0.10 0.18 -0.43 -0.17 0.34 13 1 -0.09 0.04 0.01 -0.29 0.06 0.32 -0.21 0.17 0.25 14 6 -0.08 0.02 -0.03 0.01 -0.02 -0.01 -0.01 0.01 -0.01 15 1 0.33 -0.06 -0.06 0.00 0.07 0.01 0.01 -0.19 -0.05 16 1 -0.14 -0.04 0.40 0.00 -0.05 -0.03 0.01 0.18 0.10 17 6 -0.01 0.05 -0.01 -0.03 -0.05 0.05 -0.06 0.02 -0.07 18 1 0.00 -0.20 0.02 0.06 0.18 -0.06 -0.09 -0.33 0.03 19 1 0.10 0.14 0.19 -0.22 -0.12 -0.15 0.15 0.13 0.19 20 3 -0.16 0.03 0.18 -0.02 0.00 0.02 -0.05 -0.01 0.04 16 17 18 A A A Frequencies -- 889.9453 930.0207 963.4757 Red. masses -- 2.0027 2.3534 1.6780 Frc consts -- 0.9345 1.1993 0.9178 IR Inten -- 186.6568 0.3924 87.2931 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.05 -0.02 -0.08 0.07 0.03 0.02 -0.03 -0.04 2 6 0.00 -0.06 0.03 0.05 0.17 -0.10 -0.03 -0.01 0.03 3 6 0.00 -0.05 -0.03 0.01 -0.16 -0.12 -0.01 0.03 -0.01 4 6 0.17 0.05 -0.08 0.07 0.01 0.04 -0.10 -0.02 0.07 5 6 -0.10 0.08 0.03 0.04 -0.06 0.08 -0.05 0.00 0.07 6 6 0.03 -0.02 -0.03 0.02 0.00 -0.01 0.11 -0.01 -0.13 7 1 -0.04 -0.11 0.08 -0.03 0.07 0.00 0.11 -0.10 -0.01 8 1 -0.01 -0.13 -0.01 0.01 -0.40 0.00 0.06 0.09 -0.01 9 1 0.28 -0.03 -0.43 0.35 -0.06 0.11 0.16 -0.05 -0.18 10 1 0.06 0.22 0.09 -0.34 0.02 0.19 0.02 0.04 0.03 11 1 -0.10 -0.15 -0.02 0.12 0.36 0.04 0.11 0.04 0.06 12 1 -0.27 -0.12 0.33 0.26 -0.08 0.13 0.25 0.05 -0.17 13 1 -0.26 -0.09 0.23 -0.01 0.04 0.04 -0.56 0.26 0.56 14 6 -0.01 0.00 -0.01 0.01 -0.01 0.04 0.02 0.00 0.02 15 1 0.09 0.13 0.01 -0.22 -0.02 0.04 -0.05 0.06 0.03 16 1 -0.07 -0.25 0.02 0.03 0.04 -0.14 0.04 0.05 -0.07 17 6 0.07 -0.01 0.05 -0.10 -0.02 -0.02 -0.01 0.00 -0.01 18 1 0.11 0.21 -0.04 -0.30 -0.04 0.13 -0.08 0.02 0.04 19 1 -0.09 -0.07 -0.11 -0.07 0.02 0.07 0.08 -0.02 -0.03 20 3 -0.10 -0.01 0.09 -0.01 0.00 0.02 0.04 0.00 -0.04 19 20 21 A A A Frequencies -- 1002.3644 1006.4087 1038.0792 Red. masses -- 1.6369 1.6233 2.6798 Frc consts -- 0.9690 0.9687 1.7014 IR Inten -- 6.0981 17.0844 34.1777 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.08 0.03 0.01 0.00 -0.09 -0.09 -0.15 -0.08 2 6 0.03 0.07 0.04 -0.02 -0.02 0.09 -0.04 0.01 0.08 3 6 0.03 -0.03 -0.07 0.01 0.05 -0.07 -0.06 -0.01 0.04 4 6 -0.08 -0.05 -0.05 0.03 0.01 -0.06 0.02 0.00 -0.04 5 6 -0.01 0.01 0.04 0.05 -0.07 0.06 0.02 0.00 -0.01 6 6 0.00 0.01 0.00 -0.03 0.01 0.03 -0.01 0.00 0.03 7 1 -0.35 -0.05 0.14 0.12 -0.18 0.01 -0.13 -0.39 0.13 8 1 -0.11 -0.01 -0.08 0.18 0.43 -0.15 -0.21 0.02 0.01 9 1 0.09 -0.01 -0.04 0.10 -0.06 0.07 0.01 0.02 0.07 10 1 0.28 -0.09 -0.20 0.16 0.22 0.05 -0.23 -0.01 0.19 11 1 0.02 0.46 0.22 0.05 0.05 0.10 -0.08 0.03 0.08 12 1 -0.11 -0.07 0.01 -0.16 -0.05 0.10 -0.07 -0.06 0.09 13 1 0.08 0.21 -0.04 0.19 0.21 -0.14 0.05 0.02 -0.03 14 6 0.00 0.03 -0.09 -0.01 0.02 0.07 0.23 -0.04 -0.08 15 1 0.26 0.13 -0.06 -0.09 0.26 0.11 -0.08 0.06 -0.02 16 1 -0.03 0.04 0.17 0.02 0.06 -0.06 0.22 -0.05 -0.38 17 6 -0.01 -0.03 0.11 -0.06 -0.06 -0.03 0.00 0.19 0.00 18 1 0.13 0.25 -0.05 -0.37 0.10 0.18 -0.22 0.04 0.16 19 1 -0.35 -0.03 -0.03 0.23 -0.20 -0.21 -0.03 0.34 0.30 20 3 0.00 0.00 0.00 -0.02 0.00 0.02 -0.01 0.00 0.01 22 23 24 A A A Frequencies -- 1058.5155 1103.9727 1114.6245 Red. masses -- 1.4864 1.5779 1.1538 Frc consts -- 0.9813 1.1331 0.8446 IR Inten -- 3.9519 21.3829 1.6625 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.09 -0.04 -0.06 0.00 0.03 0.02 -0.03 -0.03 2 6 -0.09 0.03 0.02 0.02 -0.04 -0.04 -0.05 0.06 0.00 3 6 0.08 -0.03 -0.01 0.07 0.05 -0.02 0.03 -0.02 0.02 4 6 0.03 0.03 0.00 0.03 0.11 0.03 -0.01 0.00 0.00 5 6 -0.02 0.03 -0.01 0.02 -0.08 0.03 0.00 0.04 -0.03 6 6 0.00 -0.01 0.01 0.04 -0.05 0.02 0.00 -0.01 0.01 7 1 0.32 -0.02 -0.16 -0.21 -0.02 0.09 -0.35 -0.12 0.16 8 1 0.32 0.22 -0.05 0.09 -0.16 0.06 0.19 -0.23 0.12 9 1 -0.05 0.01 -0.10 -0.45 -0.14 -0.34 0.01 0.04 0.03 10 1 -0.25 -0.07 0.15 0.02 0.02 -0.01 0.22 0.05 -0.11 11 1 -0.15 0.08 0.04 -0.13 0.08 0.01 -0.26 -0.24 -0.16 12 1 0.09 -0.05 0.10 -0.29 0.41 -0.38 0.22 -0.13 0.14 13 1 -0.02 -0.19 -0.01 -0.03 -0.15 0.07 -0.06 -0.23 0.01 14 6 0.01 0.08 0.02 0.05 0.02 -0.03 0.00 0.01 0.00 15 1 -0.01 0.00 0.01 0.01 0.06 -0.01 -0.01 -0.07 -0.02 16 1 0.08 0.39 0.08 0.05 0.10 -0.03 0.08 0.40 0.08 17 6 -0.02 -0.08 0.00 -0.07 -0.02 0.03 0.00 0.00 0.01 18 1 0.25 -0.10 -0.17 -0.17 0.07 0.09 -0.19 0.12 0.13 19 1 -0.40 0.12 0.19 -0.07 -0.04 -0.02 0.27 -0.14 -0.16 20 3 0.00 0.00 0.00 0.01 0.00 -0.01 0.01 0.00 -0.01 25 26 27 A A A Frequencies -- 1127.8490 1130.2445 1134.9082 Red. masses -- 1.1637 1.1924 1.0604 Frc consts -- 0.8721 0.8975 0.8047 IR Inten -- 0.2754 5.1157 1.3229 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.04 -0.03 0.00 0.02 0.02 0.00 0.02 -0.01 2 6 0.00 -0.04 0.02 0.03 0.04 -0.04 0.02 0.00 0.02 3 6 0.00 0.02 -0.03 0.02 -0.03 -0.05 0.02 0.00 -0.03 4 6 0.02 0.00 -0.01 -0.01 0.02 0.03 -0.02 0.01 -0.01 5 6 -0.01 -0.02 0.03 -0.02 -0.02 0.04 0.01 0.00 0.00 6 6 0.00 0.01 0.00 0.04 -0.02 0.02 0.00 0.00 0.01 7 1 0.05 -0.03 -0.02 -0.22 -0.01 0.10 -0.03 -0.03 0.03 8 1 -0.36 0.02 -0.09 -0.11 0.62 -0.28 0.00 -0.14 0.02 9 1 0.07 -0.02 0.02 0.15 -0.02 0.06 -0.43 -0.06 -0.37 10 1 -0.16 0.06 0.10 -0.04 -0.05 -0.02 0.02 0.05 0.01 11 1 0.17 0.04 0.07 -0.16 -0.47 -0.29 0.01 -0.24 -0.10 12 1 -0.10 0.04 -0.04 0.03 0.06 -0.06 0.27 -0.19 0.22 13 1 0.04 0.10 -0.02 0.02 -0.05 0.03 0.17 0.58 -0.04 14 6 0.00 -0.02 -0.03 -0.01 -0.03 -0.01 0.00 -0.02 0.02 15 1 -0.08 -0.56 -0.13 -0.02 -0.08 -0.02 -0.07 -0.07 0.01 16 1 0.11 0.56 0.11 -0.02 -0.05 0.02 0.01 0.01 -0.02 17 6 0.03 0.01 0.06 -0.01 0.02 0.03 -0.01 0.00 0.00 18 1 0.12 0.07 -0.02 -0.03 0.06 0.03 0.06 -0.05 -0.04 19 1 0.10 -0.11 -0.13 -0.21 0.09 0.10 -0.14 0.07 0.09 20 3 -0.01 0.00 0.01 0.01 0.00 -0.01 0.00 0.00 0.00 28 29 30 A A A Frequencies -- 1137.4984 1185.8984 1193.0798 Red. masses -- 1.4283 2.5833 1.6969 Frc consts -- 1.0889 2.1405 1.4231 IR Inten -- 3.1572 18.0227 8.6861 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.05 -0.05 0.16 0.02 -0.07 -0.09 -0.03 0.07 2 6 0.06 0.03 0.02 -0.01 0.17 0.14 0.12 -0.03 -0.02 3 6 0.00 -0.04 0.02 -0.03 -0.16 0.01 -0.02 -0.02 0.05 4 6 -0.03 -0.04 -0.04 -0.05 0.03 -0.07 -0.02 -0.07 -0.01 5 6 -0.02 0.03 -0.04 -0.01 0.01 -0.02 -0.02 0.05 -0.06 6 6 0.00 0.00 -0.01 0.04 -0.04 0.05 -0.02 0.03 -0.03 7 1 -0.31 -0.19 0.21 0.24 0.05 -0.10 -0.06 -0.02 0.05 8 1 0.23 0.02 0.04 0.05 -0.07 0.01 0.53 0.15 0.08 9 1 0.02 0.04 0.02 -0.31 -0.04 -0.24 -0.04 0.06 -0.01 10 1 0.29 0.23 -0.07 -0.38 -0.12 0.20 -0.37 -0.15 0.15 11 1 0.32 0.04 0.05 0.15 -0.13 0.00 0.35 -0.17 -0.04 12 1 -0.28 0.11 -0.19 -0.39 0.23 -0.24 -0.11 -0.01 -0.06 13 1 -0.05 -0.09 0.01 0.00 -0.11 0.06 0.01 0.22 -0.03 14 6 0.01 -0.03 0.12 -0.09 -0.08 -0.03 0.01 0.10 -0.05 15 1 -0.25 -0.15 0.09 0.05 0.02 -0.03 0.05 -0.04 -0.07 16 1 0.07 0.12 -0.07 -0.09 -0.06 0.13 -0.02 0.08 0.11 17 6 0.00 -0.01 -0.05 0.04 0.06 0.01 0.04 -0.05 0.01 18 1 0.20 -0.23 -0.14 -0.16 0.09 0.13 -0.29 0.24 0.20 19 1 -0.20 0.16 0.21 0.16 -0.02 -0.04 0.03 -0.07 -0.05 20 3 -0.01 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 0.01 31 32 33 A A A Frequencies -- 1200.9931 1212.8304 1249.7920 Red. masses -- 2.8423 1.1771 2.5825 Frc consts -- 2.4155 1.0201 2.3767 IR Inten -- 1.1661 5.4237 45.1115 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 -0.10 0.02 0.01 0.00 0.01 -0.10 0.00 0.01 2 6 0.05 0.08 -0.02 0.04 -0.01 0.04 0.19 0.01 0.08 3 6 -0.15 -0.10 0.04 0.06 0.04 -0.03 0.20 -0.03 0.06 4 6 0.00 0.04 0.01 -0.01 -0.03 -0.01 -0.15 -0.01 -0.10 5 6 0.00 -0.03 0.01 -0.02 0.01 -0.01 -0.03 0.07 -0.01 6 6 0.04 -0.04 0.05 -0.01 0.00 -0.01 0.00 0.01 0.00 7 1 -0.08 -0.09 0.04 -0.20 -0.03 0.10 0.40 0.06 -0.19 8 1 -0.61 0.09 -0.13 -0.15 -0.18 0.01 -0.48 0.00 -0.07 9 1 -0.15 -0.05 -0.10 0.14 0.03 0.10 -0.05 0.04 -0.09 10 1 0.10 0.01 -0.02 -0.35 -0.09 0.20 0.12 0.12 0.01 11 1 -0.21 0.02 -0.05 0.05 -0.24 -0.08 -0.24 -0.01 0.02 12 1 -0.06 0.12 -0.09 -0.09 0.02 -0.06 0.07 -0.16 0.10 13 1 0.08 0.18 0.05 0.01 0.07 -0.02 -0.08 -0.38 -0.02 14 6 0.01 0.19 0.08 0.01 -0.02 0.00 0.03 0.03 0.00 15 1 0.03 0.21 0.07 0.08 0.56 0.12 -0.13 -0.13 -0.02 16 1 0.02 0.16 0.03 0.05 0.22 0.03 -0.03 -0.15 0.00 17 6 0.16 -0.09 -0.15 -0.07 0.00 0.00 -0.09 -0.02 -0.01 18 1 0.16 -0.18 -0.12 0.29 -0.19 -0.22 -0.20 -0.08 0.10 19 1 0.25 -0.11 -0.17 0.15 -0.07 -0.09 0.06 -0.07 -0.08 20 3 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 34 35 36 A A A Frequencies -- 1262.6474 1273.5498 1291.3244 Red. masses -- 1.3985 1.4875 1.1256 Frc consts -- 1.3136 1.4215 1.1059 IR Inten -- 0.9351 23.5228 23.3406 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.03 -0.02 0.00 -0.03 0.03 0.01 -0.08 0.00 2 6 0.05 0.06 0.07 -0.06 0.03 0.03 -0.01 0.01 -0.01 3 6 -0.03 0.09 -0.06 -0.01 0.09 -0.06 0.03 0.00 0.01 4 6 0.00 -0.01 0.02 -0.04 0.04 -0.06 0.01 -0.02 0.01 5 6 -0.02 -0.02 -0.03 0.05 -0.03 0.06 -0.01 0.01 -0.01 6 6 0.00 -0.06 0.01 0.00 0.01 0.01 0.00 0.01 -0.01 7 1 0.25 -0.01 -0.11 -0.01 -0.06 0.06 -0.25 0.45 -0.23 8 1 0.14 -0.38 0.14 -0.20 -0.24 0.03 -0.06 0.00 -0.01 9 1 0.31 0.04 0.28 0.01 -0.04 0.00 0.00 0.01 0.00 10 1 0.08 0.04 -0.03 -0.02 -0.11 -0.06 0.09 0.37 0.38 11 1 -0.38 -0.27 -0.13 0.67 -0.36 -0.10 0.10 -0.06 -0.03 12 1 -0.21 0.16 -0.18 0.10 -0.08 0.09 -0.03 0.01 -0.03 13 1 0.06 0.27 0.01 -0.07 -0.37 0.01 0.00 0.03 -0.01 14 6 0.01 0.03 0.01 0.01 0.07 0.01 -0.04 0.01 0.03 15 1 -0.03 -0.22 -0.04 0.00 -0.06 -0.02 0.39 -0.11 -0.04 16 1 -0.02 -0.11 -0.03 -0.03 -0.11 0.00 0.05 0.02 -0.40 17 6 0.01 -0.03 0.01 0.03 -0.06 -0.03 -0.01 -0.01 -0.01 18 1 0.01 0.05 0.00 -0.07 0.07 0.03 -0.04 0.10 0.01 19 1 -0.20 0.03 0.06 -0.19 0.06 0.09 0.03 0.05 0.09 20 3 0.01 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 37 38 39 A A A Frequencies -- 1294.0418 1301.5935 1305.8001 Red. masses -- 1.1472 1.1345 2.0918 Frc consts -- 1.1319 1.1324 2.1015 IR Inten -- 31.9256 19.9446 21.7063 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.02 0.01 -0.01 0.05 0.01 0.02 0.00 0.01 2 6 0.03 -0.01 0.01 0.00 0.01 0.00 -0.13 0.05 -0.02 3 6 -0.03 0.00 -0.02 0.03 -0.01 0.01 0.18 -0.01 0.07 4 6 -0.02 0.02 -0.02 0.01 -0.01 0.00 0.11 -0.09 0.08 5 6 0.01 0.00 0.01 -0.01 0.01 -0.01 -0.06 0.04 -0.04 6 6 0.01 0.00 0.01 0.00 0.00 0.00 -0.03 0.02 -0.05 7 1 0.11 -0.18 0.09 0.17 -0.29 0.15 0.03 -0.13 0.08 8 1 0.13 0.02 0.01 -0.08 0.00 -0.01 -0.42 -0.06 -0.04 9 1 -0.01 -0.01 -0.01 -0.01 0.00 0.00 0.04 0.04 0.00 10 1 -0.06 -0.15 -0.13 -0.05 -0.24 -0.25 0.06 -0.13 -0.18 11 1 -0.03 0.00 0.00 -0.04 0.01 0.00 0.16 -0.09 -0.04 12 1 0.05 -0.03 0.04 -0.04 0.01 -0.01 -0.24 0.12 -0.15 13 1 -0.01 -0.08 0.01 0.01 0.04 0.00 0.04 0.32 -0.05 14 6 -0.04 0.00 0.03 -0.04 -0.01 0.03 -0.01 0.02 0.01 15 1 0.46 -0.05 -0.03 0.35 -0.04 -0.03 -0.01 0.01 0.01 16 1 0.08 0.11 -0.44 0.06 0.07 -0.36 -0.02 -0.06 0.00 17 6 0.03 0.06 0.03 -0.04 -0.05 -0.03 0.02 -0.01 -0.05 18 1 -0.05 -0.43 0.11 0.06 0.44 -0.12 -0.40 -0.21 0.28 19 1 -0.27 -0.16 -0.37 0.29 0.16 0.37 -0.31 -0.03 -0.14 20 3 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 40 41 42 A A A Frequencies -- 1313.5722 1324.2020 1363.3173 Red. masses -- 1.6405 1.4827 3.2053 Frc consts -- 1.6678 1.5319 3.5100 IR Inten -- 3.9840 4.0400 102.9158 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 0.05 -0.07 0.08 -0.01 -0.06 0.04 0.02 0.00 2 6 0.06 -0.08 0.01 -0.02 -0.01 0.01 -0.04 -0.08 -0.04 3 6 -0.01 0.07 0.01 0.03 -0.01 -0.01 0.07 -0.01 0.07 4 6 -0.03 -0.01 0.00 0.01 -0.01 0.01 -0.07 0.23 -0.09 5 6 0.02 0.00 0.02 0.00 0.00 0.00 -0.13 0.02 -0.13 6 6 -0.01 0.03 -0.02 0.00 0.01 -0.01 0.06 -0.24 0.13 7 1 -0.31 -0.08 0.14 -0.31 -0.15 0.18 -0.17 -0.01 0.08 8 1 -0.18 -0.10 0.02 0.03 0.01 -0.01 -0.01 0.02 0.02 9 1 0.00 0.00 0.00 -0.02 0.00 -0.03 0.37 0.06 0.34 10 1 -0.37 -0.03 0.22 -0.30 -0.10 0.11 -0.09 -0.04 0.04 11 1 -0.41 0.20 0.08 -0.10 0.06 0.02 0.33 0.23 0.12 12 1 0.08 -0.07 0.06 0.00 -0.01 0.00 0.29 0.01 0.10 13 1 -0.04 -0.13 -0.01 0.00 0.00 -0.01 0.18 0.40 0.08 14 6 -0.06 -0.01 0.04 0.03 0.15 0.04 -0.01 0.00 0.01 15 1 -0.01 0.03 0.02 -0.08 -0.46 -0.09 0.01 0.00 0.00 16 1 -0.02 0.08 0.05 -0.10 -0.51 -0.12 -0.01 -0.02 0.00 17 6 0.10 -0.06 -0.07 -0.08 -0.01 0.04 0.01 -0.01 -0.02 18 1 -0.30 0.11 0.19 0.20 -0.11 -0.13 -0.13 0.00 0.09 19 1 -0.37 0.16 0.18 0.23 -0.15 -0.16 -0.02 0.01 0.01 20 3 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.02 43 44 45 A A A Frequencies -- 1680.7068 2669.2901 2679.7632 Red. masses -- 8.5158 1.0771 1.0744 Frc consts -- 14.1729 4.5218 4.5459 IR Inten -- 109.4499 1.7383 4.4820 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.02 0.00 0.04 0.02 0.00 0.03 2 6 0.00 -0.02 0.00 0.00 0.01 -0.01 0.00 0.02 -0.04 3 6 -0.01 -0.03 -0.01 0.00 0.00 0.00 0.00 0.01 0.01 4 6 0.01 0.04 0.04 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.35 0.38 0.25 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.32 -0.45 -0.21 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.01 0.00 0.01 -0.09 -0.20 -0.29 -0.08 -0.18 -0.26 8 1 -0.10 0.15 -0.04 -0.01 0.01 0.04 0.04 -0.08 -0.23 9 1 -0.06 0.31 -0.10 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 -0.19 0.28 -0.23 -0.15 0.23 -0.19 11 1 0.00 0.01 0.02 -0.02 -0.09 0.19 -0.05 -0.25 0.54 12 1 -0.04 0.13 -0.20 0.00 0.00 0.00 0.00 -0.01 -0.01 13 1 -0.19 0.16 -0.22 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 -0.04 0.01 -0.04 0.01 0.00 0.01 15 1 0.00 0.00 0.00 0.03 -0.10 0.50 -0.01 0.03 -0.14 16 1 0.00 0.00 0.00 0.43 -0.10 0.05 -0.12 0.02 -0.01 17 6 -0.01 0.01 0.00 0.01 -0.02 0.03 -0.02 0.02 -0.04 18 1 -0.01 -0.01 -0.01 -0.19 -0.04 -0.26 0.25 0.06 0.34 19 1 0.02 0.00 0.00 0.04 0.24 -0.13 -0.06 -0.33 0.18 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 -- 2690.6324 2698.1001 2705.8524 Red. masses -- 1.0790 1.0826 1.0775 Frc consts -- 4.6023 4.6435 4.6479 IR Inten -- 9.1370 26.1554 24.3559 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.03 0.02 0.00 0.04 -0.01 0.00 -0.02 2 6 0.00 0.02 -0.05 0.00 -0.01 0.01 0.00 0.01 -0.02 3 6 0.00 0.00 0.00 0.01 -0.01 -0.04 0.01 -0.02 -0.05 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 0.05 0.12 0.17 -0.09 -0.21 -0.30 0.05 0.11 0.16 8 1 0.00 0.00 0.01 -0.10 0.19 0.55 -0.13 0.25 0.72 9 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 10 1 0.11 -0.16 0.13 -0.18 0.26 -0.22 0.09 -0.14 0.11 11 1 -0.06 -0.30 0.63 0.02 0.07 -0.15 -0.03 -0.13 0.27 12 1 0.00 -0.02 -0.01 0.00 0.01 0.01 0.00 -0.01 -0.01 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.01 14 6 0.02 -0.01 0.02 0.03 -0.01 0.03 -0.02 0.01 -0.02 15 1 -0.01 0.04 -0.21 -0.01 0.07 -0.36 0.01 -0.04 0.20 16 1 -0.22 0.05 -0.02 -0.38 0.09 -0.04 0.24 -0.05 0.03 17 6 0.01 -0.02 0.04 0.01 -0.01 0.01 -0.01 0.01 -0.03 18 1 -0.23 -0.05 -0.33 -0.08 -0.02 -0.11 0.14 0.04 0.20 19 1 0.06 0.33 -0.18 0.02 0.12 -0.07 -0.04 -0.23 0.12 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 -- 2749.4790 2751.0654 2752.1101 Red. masses -- 1.0457 1.0471 1.0505 Frc consts -- 4.6576 4.6692 4.6879 IR Inten -- 21.9514 31.0502 5.5054 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 0.01 -0.05 -0.01 0.00 -0.03 -0.01 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 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 0.03 0.05 0.08 0.17 0.31 0.50 0.10 0.19 0.31 8 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.02 9 1 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 10 1 -0.03 0.03 -0.03 -0.27 0.36 -0.35 -0.17 0.23 -0.23 11 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 -0.01 0.00 0.00 -0.01 -0.01 0.00 -0.01 -0.01 13 1 -0.01 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 -0.01 14 6 0.04 0.00 -0.04 0.00 -0.01 0.00 -0.01 0.00 0.01 15 1 0.08 -0.14 0.65 0.00 0.00 0.02 -0.02 0.04 -0.19 16 1 -0.67 0.16 -0.12 -0.02 0.00 0.00 0.14 -0.03 0.03 17 6 0.01 0.01 0.00 -0.02 -0.03 -0.01 0.03 0.04 0.01 18 1 -0.07 -0.01 -0.10 0.20 0.03 0.30 -0.31 -0.04 -0.46 19 1 -0.02 -0.16 0.10 0.04 0.33 -0.21 -0.06 -0.50 0.31 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 -- 2766.4650 2791.8641 2804.2388 Red. masses -- 1.0741 1.0716 1.0806 Frc consts -- 4.8433 4.9214 5.0064 IR Inten -- 22.9034 82.4922 63.6247 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.01 0.00 -0.01 -0.06 -0.04 0.00 0.02 0.01 5 6 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.08 0.01 6 6 -0.05 0.01 -0.05 0.00 -0.01 0.00 0.01 0.00 0.01 7 1 0.00 0.00 0.00 0.00 0.01 0.02 0.00 0.00 -0.01 8 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 9 1 0.00 0.15 -0.03 0.00 0.21 -0.04 0.02 0.94 -0.19 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.00 -0.01 0.00 -0.01 0.02 0.00 0.00 0.00 12 1 -0.01 -0.06 -0.04 0.17 0.81 0.51 -0.04 -0.17 -0.11 13 1 0.67 -0.14 0.70 0.03 -0.01 0.03 -0.11 0.02 -0.11 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -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 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 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 -- 578.549141072.121941302.09147 X 0.99925 -0.02168 0.03204 Y 0.02073 0.99934 0.02979 Z -0.03267 -0.02910 0.99904 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.14971 0.08079 0.06652 Rotational constants (GHZ): 3.11943 1.68334 1.38603 Zero-point vibrational energy 422310.1 (Joules/Mol) 100.93454 (Kcal/Mol) Warning -- explicit consideration of 9 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 88.54 123.38 205.06 285.85 429.52 (Kelvin) 547.54 706.85 764.40 869.22 1009.52 1048.09 1115.40 1141.75 1165.04 1225.36 1280.43 1338.09 1386.22 1442.18 1448.00 1493.56 1522.97 1588.37 1603.69 1622.72 1626.17 1632.88 1636.60 1706.24 1716.57 1727.96 1744.99 1798.17 1816.67 1832.35 1857.93 1861.84 1872.70 1878.75 1889.94 1905.23 1961.51 2418.16 3840.51 3855.58 3871.22 3881.96 3893.11 3955.88 3958.16 3959.67 3980.32 4016.86 4034.67 Zero-point correction= 0.160849 (Hartree/Particle) Thermal correction to Energy= 0.168936 Thermal correction to Enthalpy= 0.169880 Thermal correction to Gibbs Free Energy= 0.127863 Sum of electronic and zero-point Energies= 0.191012 Sum of electronic and thermal Energies= 0.199098 Sum of electronic and thermal Enthalpies= 0.200043 Sum of electronic and thermal Free Energies= 0.158026 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 106.009 31.185 88.431 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.111 Rotational 0.889 2.981 28.181 Vibrational 104.231 25.224 20.138 Vibration 1 0.597 1.973 4.407 Vibration 2 0.601 1.959 3.755 Vibration 3 0.616 1.911 2.770 Vibration 4 0.637 1.842 2.145 Vibration 5 0.692 1.676 1.425 Vibration 6 0.750 1.512 1.037 Vibration 7 0.847 1.269 0.680 Vibration 8 0.886 1.181 0.584 Vibration 9 0.963 1.023 0.443 Q Log10(Q) Ln(Q) Total Bot 0.153842D-58 -58.812925 -135.421763 Total V=0 0.148771D+16 15.172517 34.936011 Vib (Bot) 0.998207D-72 -72.000779 -165.787922 Vib (Bot) 1 0.335500D+01 0.525693 1.210453 Vib (Bot) 2 0.239937D+01 0.380097 0.875206 Vib (Bot) 3 0.142572D+01 0.154035 0.354678 Vib (Bot) 4 0.100411D+01 0.001781 0.004100 Vib (Bot) 5 0.637559D+00 -0.195479 -0.450108 Vib (Bot) 6 0.474923D+00 -0.323376 -0.744602 Vib (Bot) 7 0.337115D+00 -0.472222 -1.087331 Vib (Bot) 8 0.300662D+00 -0.521922 -1.201769 Vib (Bot) 9 0.246108D+00 -0.608874 -1.401984 Vib (V=0) 0.965299D+02 1.984662 4.569853 Vib (V=0) 1 0.389206D+01 0.590179 1.358937 Vib (V=0) 2 0.295091D+01 0.469957 1.082115 Vib (V=0) 3 0.201085D+01 0.303381 0.698560 Vib (V=0) 4 0.162171D+01 0.209973 0.483481 Vib (V=0) 5 0.131024D+01 0.117349 0.270207 Vib (V=0) 6 0.118960D+01 0.075402 0.173620 Vib (V=0) 7 0.110303D+01 0.042588 0.098062 Vib (V=0) 8 0.108344D+01 0.034803 0.080138 Vib (V=0) 9 0.105729D+01 0.024193 0.055707 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.479066D+08 7.680396 17.684764 Rotational 0.321706D+06 5.507459 12.681394 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000025456 0.000010658 -0.000003341 2 6 0.000027280 -0.000013362 0.000026492 3 6 -0.000012042 0.000001104 -0.000012872 4 6 -0.000030450 0.000002079 -0.000057711 5 6 0.000010751 -0.000002165 0.000009825 6 6 0.000000251 0.000004399 0.000009370 7 1 -0.000000133 0.000004052 -0.000004185 8 1 0.000005726 -0.000007217 0.000005296 9 1 -0.000002741 0.000003200 -0.000001652 10 1 0.000003111 -0.000003206 -0.000003218 11 1 -0.000004419 -0.000000776 -0.000002671 12 1 0.000018501 -0.000007093 0.000021099 13 1 -0.000001558 -0.000000845 0.000000378 14 6 -0.000021111 0.000011791 0.000006082 15 1 0.000005333 -0.000000420 -0.000002440 16 1 0.000005116 -0.000003086 -0.000003784 17 6 0.000017980 -0.000014834 -0.000020586 18 1 -0.000005867 0.000003707 0.000010650 19 1 -0.000003532 0.000007528 0.000009465 20 3 0.000013261 0.000004485 0.000013803 ------------------------------------------------------------------- Cartesian Forces: Max 0.000057711 RMS 0.000013380 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000028321 RMS 0.000004705 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 --- 0.00038 0.00152 0.00427 0.01024 0.01605 Eigenvalues --- 0.01647 0.01793 0.01924 0.02758 0.03071 Eigenvalues --- 0.03118 0.03163 0.03227 0.03520 0.03854 Eigenvalues --- 0.03991 0.04083 0.04473 0.04585 0.05232 Eigenvalues --- 0.05567 0.05954 0.06224 0.06429 0.06900 Eigenvalues --- 0.07501 0.07959 0.09221 0.09247 0.09914 Eigenvalues --- 0.12259 0.13661 0.14550 0.16859 0.21215 Eigenvalues --- 0.23872 0.24692 0.25319 0.25529 0.25530 Eigenvalues --- 0.25586 0.26021 0.26649 0.27124 0.27640 Eigenvalues --- 0.28575 0.29958 0.31202 0.33035 0.34839 Eigenvalues --- 0.35605 0.39873 0.43869 0.63855 Angle between quadratic step and forces= 80.29 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00073834 RMS(Int)= 0.00000038 Iteration 2 RMS(Cart)= 0.00000046 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92775 0.00003 0.00000 0.00013 0.00013 2.92788 R2 2.08255 0.00001 0.00000 -0.00001 -0.00001 2.08254 R3 2.07946 -0.00001 0.00000 -0.00003 -0.00003 2.07943 R4 2.90928 0.00000 0.00000 -0.00002 -0.00002 2.90926 R5 2.98695 0.00000 0.00000 0.00004 0.00004 2.98699 R6 2.86835 0.00001 0.00000 -0.00003 -0.00003 2.86832 R7 2.09304 0.00000 0.00000 -0.00002 -0.00002 2.09302 R8 2.86002 0.00000 0.00000 -0.00001 -0.00001 2.86001 R9 2.09161 0.00001 0.00000 0.00003 0.00003 2.09164 R10 2.91061 0.00000 0.00000 0.00000 0.00000 2.91061 R11 2.74111 -0.00001 0.00000 -0.00008 -0.00008 2.74103 R12 2.02507 -0.00001 0.00000 -0.00007 -0.00007 2.02500 R13 3.87385 0.00002 0.00000 0.00022 0.00022 3.87407 R14 2.55969 0.00000 0.00000 0.00001 0.00001 2.55970 R15 2.01602 0.00000 0.00000 -0.00001 -0.00001 2.01601 R16 2.04138 0.00000 0.00000 0.00000 0.00000 2.04138 R17 2.08774 0.00000 0.00000 0.00003 0.00003 2.08777 R18 2.07897 -0.00001 0.00000 -0.00006 -0.00006 2.07891 R19 2.90791 0.00001 0.00000 0.00003 0.00003 2.90794 R20 2.08231 0.00001 0.00000 0.00006 0.00006 2.08237 R21 2.08157 -0.00001 0.00000 -0.00008 -0.00008 2.08149 A1 1.92983 0.00000 0.00000 0.00005 0.00005 1.92989 A2 1.93051 0.00000 0.00000 -0.00003 -0.00003 1.93048 A3 1.87890 0.00000 0.00000 -0.00014 -0.00014 1.87876 A4 1.86096 0.00000 0.00000 0.00005 0.00005 1.86101 A5 1.92991 0.00000 0.00000 0.00007 0.00007 1.92998 A6 1.93446 0.00000 0.00000 0.00000 0.00000 1.93446 A7 1.85805 0.00000 0.00000 -0.00004 -0.00004 1.85801 A8 1.99873 0.00000 0.00000 0.00002 0.00002 1.99875 A9 1.88689 0.00000 0.00000 -0.00006 -0.00006 1.88683 A10 1.82070 0.00000 0.00000 0.00000 0.00000 1.82070 A11 1.93333 0.00000 0.00000 0.00002 0.00002 1.93335 A12 1.96274 0.00000 0.00000 0.00006 0.00006 1.96280 A13 1.81137 0.00000 0.00000 0.00001 0.00001 1.81138 A14 1.94766 0.00000 0.00000 0.00004 0.00004 1.94770 A15 1.86367 0.00000 0.00000 -0.00007 -0.00007 1.86360 A16 1.93159 0.00000 0.00000 -0.00005 -0.00005 1.93154 A17 1.98240 0.00000 0.00000 0.00003 0.00003 1.98242 A18 1.92379 0.00000 0.00000 0.00004 0.00004 1.92383 A19 1.85953 0.00000 0.00000 0.00006 0.00006 1.85959 A20 2.05702 0.00001 0.00000 0.00021 0.00021 2.05724 A21 1.77578 0.00000 0.00000 -0.00003 -0.00003 1.77575 A22 2.09848 0.00000 0.00000 0.00021 0.00021 2.09869 A23 1.65047 0.00000 0.00000 0.00004 0.00004 1.65051 A24 1.95503 -0.00001 0.00000 -0.00059 -0.00059 1.95443 A25 1.92713 0.00000 0.00000 0.00000 0.00000 1.92714 A26 2.11247 0.00000 0.00000 -0.00001 -0.00001 2.11246 A27 2.24181 0.00000 0.00000 0.00000 0.00000 2.24181 A28 1.96665 0.00000 0.00000 0.00001 0.00001 1.96666 A29 2.12843 0.00000 0.00000 0.00002 0.00002 2.12845 A30 2.18777 0.00000 0.00000 -0.00003 -0.00003 2.18774 A31 1.91594 0.00000 0.00000 -0.00006 -0.00006 1.91588 A32 1.94845 0.00000 0.00000 0.00015 0.00015 1.94860 A33 1.87208 0.00000 0.00000 -0.00020 -0.00020 1.87188 A34 1.86490 0.00000 0.00000 0.00007 0.00007 1.86497 A35 1.91561 0.00000 0.00000 -0.00007 -0.00007 1.91554 A36 1.94719 0.00000 0.00000 0.00010 0.00010 1.94729 A37 1.85855 0.00001 0.00000 -0.00013 -0.00013 1.85842 A38 1.92811 0.00000 0.00000 -0.00007 -0.00007 1.92804 A39 1.94332 0.00000 0.00000 0.00013 0.00013 1.94344 A40 1.93155 0.00000 0.00000 -0.00009 -0.00009 1.93146 A41 1.94106 0.00000 0.00000 0.00010 0.00010 1.94115 A42 1.86244 0.00000 0.00000 0.00006 0.00006 1.86250 D1 -2.18289 0.00000 0.00000 -0.00121 -0.00121 -2.18410 D2 -0.18065 0.00000 0.00000 -0.00122 -0.00122 -0.18187 D3 2.02234 0.00000 0.00000 -0.00119 -0.00119 2.02115 D4 2.04289 0.00000 0.00000 -0.00129 -0.00129 2.04160 D5 -2.23806 0.00000 0.00000 -0.00130 -0.00130 -2.23936 D6 -0.03507 0.00000 0.00000 -0.00126 -0.00126 -0.03633 D7 -0.07299 0.00000 0.00000 -0.00118 -0.00118 -0.07417 D8 1.92926 0.00000 0.00000 -0.00119 -0.00119 1.92806 D9 -2.15094 0.00000 0.00000 -0.00115 -0.00115 -2.15210 D10 -1.77926 0.00000 0.00000 0.00183 0.00183 -1.77743 D11 2.43927 0.00000 0.00000 0.00169 0.00169 2.44096 D12 0.30118 0.00000 0.00000 0.00160 0.00160 0.30278 D13 0.33059 0.00000 0.00000 0.00186 0.00186 0.33245 D14 -1.73406 0.00000 0.00000 0.00171 0.00171 -1.73235 D15 2.41103 0.00000 0.00000 0.00162 0.00162 2.41265 D16 2.39053 0.00000 0.00000 0.00196 0.00196 2.39249 D17 0.32588 0.00000 0.00000 0.00181 0.00181 0.32769 D18 -1.81221 0.00000 0.00000 0.00172 0.00172 -1.81049 D19 1.91859 0.00001 0.00000 0.00033 0.00033 1.91892 D20 -2.28398 0.00000 0.00000 0.00030 0.00030 -2.28369 D21 -0.18070 0.00000 0.00000 0.00033 0.00033 -0.18037 D22 -0.20140 0.00000 0.00000 0.00033 0.00033 -0.20107 D23 1.87921 0.00000 0.00000 0.00029 0.00029 1.87950 D24 -2.30069 0.00000 0.00000 0.00033 0.00033 -2.30037 D25 -2.31723 0.00000 0.00000 0.00025 0.00025 -2.31699 D26 -0.23663 0.00000 0.00000 0.00021 0.00021 -0.23641 D27 1.86666 0.00000 0.00000 0.00024 0.00024 1.86690 D28 -1.76226 0.00000 0.00000 -0.00027 -0.00027 -1.76252 D29 0.65831 0.00001 0.00000 0.00035 0.00035 0.65866 D30 2.80304 -0.00001 0.00000 -0.00031 -0.00031 2.80274 D31 0.26170 0.00000 0.00000 -0.00030 -0.00030 0.26139 D32 2.68227 0.00001 0.00000 0.00031 0.00031 2.68258 D33 -1.45619 -0.00001 0.00000 -0.00035 -0.00035 -1.45653 D34 2.35788 0.00000 0.00000 -0.00024 -0.00024 2.35764 D35 -1.50473 0.00001 0.00000 0.00037 0.00037 -1.50437 D36 0.64000 0.00000 0.00000 -0.00029 -0.00029 0.63971 D37 0.06955 0.00000 0.00000 -0.00024 -0.00024 0.06931 D38 -3.01321 0.00000 0.00000 -0.00010 -0.00010 -3.01331 D39 -2.02203 0.00000 0.00000 -0.00027 -0.00027 -2.02229 D40 1.17839 0.00000 0.00000 -0.00012 -0.00012 1.17827 D41 2.08644 0.00000 0.00000 -0.00031 -0.00031 2.08614 D42 -0.99632 0.00000 0.00000 -0.00016 -0.00016 -0.99649 D43 0.36539 0.00000 0.00000 0.00065 0.00065 0.36604 D44 -1.73297 0.00000 0.00000 0.00087 0.00087 -1.73210 D45 2.48400 0.00000 0.00000 0.00076 0.00076 2.48476 D46 -1.62038 0.00000 0.00000 0.00067 0.00067 -1.61971 D47 2.56444 0.00000 0.00000 0.00089 0.00089 2.56533 D48 0.49822 0.00000 0.00000 0.00078 0.00078 0.49900 D49 2.48389 0.00000 0.00000 0.00068 0.00068 2.48457 D50 0.38553 0.00000 0.00000 0.00090 0.00090 0.38643 D51 -1.68069 0.00000 0.00000 0.00079 0.00079 -1.67990 D52 -0.23809 0.00000 0.00000 0.00017 0.00017 -0.23793 D53 2.93008 0.00000 0.00000 0.00016 0.00016 2.93025 D54 -2.63800 -0.00001 0.00000 -0.00046 -0.00046 -2.63847 D55 0.53018 -0.00001 0.00000 -0.00047 -0.00047 0.52971 D56 1.57171 0.00000 0.00000 0.00015 0.00015 1.57186 D57 -1.54330 0.00000 0.00000 0.00015 0.00015 -1.54315 D58 0.10300 0.00000 0.00000 0.00005 0.00005 0.10305 D59 -3.06625 0.00000 0.00000 0.00005 0.00005 -3.06619 D60 -3.10296 0.00000 0.00000 -0.00011 -0.00011 -3.10307 D61 0.01098 0.00000 0.00000 -0.00010 -0.00010 0.01088 D62 -0.41464 0.00000 0.00000 -0.00140 -0.00140 -0.41604 D63 1.68149 0.00000 0.00000 -0.00161 -0.00161 1.67989 D64 -2.53469 0.00000 0.00000 -0.00153 -0.00153 -2.53622 D65 1.66601 0.00000 0.00000 -0.00163 -0.00163 1.66439 D66 -2.52103 0.00000 0.00000 -0.00184 -0.00184 -2.52287 D67 -0.45403 0.00000 0.00000 -0.00175 -0.00175 -0.45579 D68 -2.55352 0.00000 0.00000 -0.00152 -0.00152 -2.55503 D69 -0.45738 0.00000 0.00000 -0.00173 -0.00173 -0.45911 D70 1.60962 0.00000 0.00000 -0.00165 -0.00164 1.60798 Item Value Threshold Converged? Maximum Force 0.000028 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.004103 0.001800 NO RMS Displacement 0.000738 0.001200 YES Predicted change in Energy=-3.938220D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-294|Freq|RPM6|ZDO|C8H11Li1|AMS1015|13-Feb-2 018|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq|| Title Card Required||0,1|C,-1.2158631256,1.3156894899,-0.0470324359|C, 0.0053714145,0.6824050918,0.6656149541|C,-0.1580486301,-0.8836777771,0 .5275650789|C,1.3414700261,0.9796786552,0.0095793211|C,0.9398658421,-1 .2771683626,-0.4369544175|C,1.6981294366,-0.2006095833,-0.7544670278|H ,-0.8863924256,2.0335999688,-0.8154962167|H,-0.0250243604,-1.394427061 3,1.5004587721|H,1.0076668137,-2.2716577769,-0.8171205682|H,-1.8316957 625,1.8809933814,0.6685560032|H,-0.0206035309,0.9877445795,1.729969357 5|H,1.489031576,1.956386722,-0.4059242915|H,2.5048540416,-0.1943235776 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