Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 2476. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 19-Dec-2017 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\ksg115\Desktop\Y3 Comp Lab\further work\oct-li reactan ts pm6 opt.chk Default route: MaxDisk=10GB -------------------------------------------------------- # opt freq pm6 geom=connectivity integral=grid=ultrafine -------------------------------------------------------- 1/14=-1,18=20,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.10509 -1.35678 -0.43225 C 0.0057 -1.80858 0.23054 C -0.19802 1.78961 0.27783 C 1.37852 -1.21417 0.3139 C 1.23597 1.35856 0.33253 C 1.57981 0.09307 -0.45887 H -1.82896 -2.15843 -0.68593 H 1.72969 -1.11452 1.36085 H 1.61085 1.28831 1.37379 H 0.01943 -2.86659 0.49395 H -0.30498 2.83351 0.57485 H 2.07567 -1.96921 -0.12391 H 1.83278 2.19555 -0.10519 H 2.63263 0.154 -0.79538 H 0.97414 0.06644 -1.39223 C -1.61688 -0.08237 -0.74088 H -2.52673 -0.1259 -1.34661 C -1.25455 1.23264 -0.39373 H -2.06854 1.9523 -0.61866 Li -0.6391 -0.05719 1.67124 Add virtual bond connecting atoms Li20 and C2 Dist= 4.46D+00. Add virtual bond connecting atoms Li20 and C3 Dist= 4.45D+00. Add virtual bond connecting atoms Li20 and C18 Dist= 4.75D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3701 estimate D2E/DX2 ! ! R2 R(1,7) 1.1095 estimate D2E/DX2 ! ! R3 R(1,16) 1.4076 estimate D2E/DX2 ! ! R4 R(2,4) 1.4983 estimate D2E/DX2 ! ! R5 R(2,10) 1.0904 estimate D2E/DX2 ! ! R6 R(2,20) 2.3577 estimate D2E/DX2 ! ! R7 R(3,5) 1.4984 estimate D2E/DX2 ! ! R8 R(3,11) 1.0906 estimate D2E/DX2 ! ! R9 R(3,18) 1.3702 estimate D2E/DX2 ! ! R10 R(3,20) 2.3552 estimate D2E/DX2 ! ! R11 R(4,6) 1.5318 estimate D2E/DX2 ! ! R12 R(4,8) 1.1088 estimate D2E/DX2 ! ! R13 R(4,12) 1.117 estimate D2E/DX2 ! ! R14 R(5,6) 1.5317 estimate D2E/DX2 ! ! R15 R(5,9) 1.1089 estimate D2E/DX2 ! ! R16 R(5,13) 1.1173 estimate D2E/DX2 ! ! R17 R(6,14) 1.107 estimate D2E/DX2 ! ! R18 R(6,15) 1.113 estimate D2E/DX2 ! ! R19 R(16,17) 1.0939 estimate D2E/DX2 ! ! R20 R(16,18) 1.4075 estimate D2E/DX2 ! ! R21 R(18,19) 1.1095 estimate D2E/DX2 ! ! R22 R(18,20) 2.5113 estimate D2E/DX2 ! ! A1 A(2,1,7) 113.6587 estimate D2E/DX2 ! ! A2 A(2,1,16) 134.3777 estimate D2E/DX2 ! ! A3 A(7,1,16) 111.5197 estimate D2E/DX2 ! ! A4 A(1,2,4) 129.7108 estimate D2E/DX2 ! ! A5 A(1,2,10) 116.5526 estimate D2E/DX2 ! ! A6 A(1,2,20) 80.1497 estimate D2E/DX2 ! ! A7 A(4,2,10) 111.0983 estimate D2E/DX2 ! ! A8 A(4,2,20) 85.5194 estimate D2E/DX2 ! ! A9 A(10,2,20) 125.2123 estimate D2E/DX2 ! ! A10 A(5,3,11) 111.0562 estimate D2E/DX2 ! ! A11 A(5,3,18) 129.7096 estimate D2E/DX2 ! ! A12 A(5,3,20) 86.1037 estimate D2E/DX2 ! ! A13 A(11,3,18) 116.5477 estimate D2E/DX2 ! ! A14 A(11,3,20) 124.8254 estimate D2E/DX2 ! ! A15 A(2,4,6) 115.524 estimate D2E/DX2 ! ! A16 A(2,4,8) 112.2338 estimate D2E/DX2 ! ! A17 A(2,4,12) 106.3717 estimate D2E/DX2 ! ! A18 A(6,4,8) 110.9792 estimate D2E/DX2 ! ! A19 A(6,4,12) 107.2828 estimate D2E/DX2 ! ! A20 A(8,4,12) 103.4837 estimate D2E/DX2 ! ! A21 A(3,5,6) 115.7003 estimate D2E/DX2 ! ! A22 A(3,5,9) 112.0887 estimate D2E/DX2 ! ! A23 A(3,5,13) 106.3431 estimate D2E/DX2 ! ! A24 A(6,5,9) 110.9121 estimate D2E/DX2 ! ! A25 A(6,5,13) 107.2538 estimate D2E/DX2 ! ! A26 A(9,5,13) 103.5771 estimate D2E/DX2 ! ! A27 A(4,6,5) 114.5141 estimate D2E/DX2 ! ! A28 A(4,6,14) 108.9841 estimate D2E/DX2 ! ! A29 A(4,6,15) 109.3373 estimate D2E/DX2 ! ! A30 A(5,6,14) 108.9718 estimate D2E/DX2 ! ! A31 A(5,6,15) 109.3243 estimate D2E/DX2 ! ! A32 A(14,6,15) 105.3041 estimate D2E/DX2 ! ! A33 A(1,16,17) 112.8181 estimate D2E/DX2 ! ! A34 A(1,16,18) 134.2841 estimate D2E/DX2 ! ! A35 A(17,16,18) 112.8213 estimate D2E/DX2 ! ! A36 A(3,18,16) 134.3593 estimate D2E/DX2 ! ! A37 A(3,18,19) 113.6653 estimate D2E/DX2 ! ! A38 A(16,18,19) 111.5387 estimate D2E/DX2 ! ! A39 A(16,18,20) 77.6449 estimate D2E/DX2 ! ! A40 A(19,18,20) 132.8141 estimate D2E/DX2 ! ! A41 A(2,20,3) 99.7732 estimate D2E/DX2 ! ! A42 A(2,20,18) 86.9101 estimate D2E/DX2 ! ! D1 D(7,1,2,4) 155.4199 estimate D2E/DX2 ! ! D2 D(7,1,2,10) -4.3226 estimate D2E/DX2 ! ! D3 D(7,1,2,20) -128.8967 estimate D2E/DX2 ! ! D4 D(16,1,2,4) -33.0835 estimate D2E/DX2 ! ! D5 D(16,1,2,10) 167.1739 estimate D2E/DX2 ! ! D6 D(16,1,2,20) 42.5998 estimate D2E/DX2 ! ! D7 D(2,1,16,17) 176.8685 estimate D2E/DX2 ! ! D8 D(2,1,16,18) -6.6305 estimate D2E/DX2 ! ! D9 D(7,1,16,17) -11.503 estimate D2E/DX2 ! ! D10 D(7,1,16,18) 164.9981 estimate D2E/DX2 ! ! D11 D(1,2,4,6) -0.2108 estimate D2E/DX2 ! ! D12 D(1,2,4,8) 128.384 estimate D2E/DX2 ! ! D13 D(1,2,4,12) -119.119 estimate D2E/DX2 ! ! D14 D(10,2,4,6) 160.4007 estimate D2E/DX2 ! ! D15 D(10,2,4,8) -71.0046 estimate D2E/DX2 ! ! D16 D(10,2,4,12) 41.4924 estimate D2E/DX2 ! ! D17 D(20,2,4,6) -73.4637 estimate D2E/DX2 ! ! D18 D(20,2,4,8) 55.131 estimate D2E/DX2 ! ! D19 D(20,2,4,12) 167.628 estimate D2E/DX2 ! ! D20 D(1,2,20,3) -67.9892 estimate D2E/DX2 ! ! D21 D(1,2,20,18) -38.0214 estimate D2E/DX2 ! ! D22 D(4,2,20,3) 63.6216 estimate D2E/DX2 ! ! D23 D(4,2,20,18) 93.5893 estimate D2E/DX2 ! ! D24 D(10,2,20,3) 176.3669 estimate D2E/DX2 ! ! D25 D(10,2,20,18) -153.6654 estimate D2E/DX2 ! ! D26 D(11,3,5,6) -161.5687 estimate D2E/DX2 ! ! D27 D(11,3,5,9) 69.9093 estimate D2E/DX2 ! ! D28 D(11,3,5,13) -42.6116 estimate D2E/DX2 ! ! D29 D(18,3,5,6) -1.1308 estimate D2E/DX2 ! ! D30 D(18,3,5,9) -129.6527 estimate D2E/DX2 ! ! D31 D(18,3,5,13) 117.8264 estimate D2E/DX2 ! ! D32 D(20,3,5,6) 72.4773 estimate D2E/DX2 ! ! D33 D(20,3,5,9) -56.0446 estimate D2E/DX2 ! ! D34 D(20,3,5,13) -168.5655 estimate D2E/DX2 ! ! D35 D(5,3,18,16) 33.2272 estimate D2E/DX2 ! ! D36 D(5,3,18,19) -155.2061 estimate D2E/DX2 ! ! D37 D(11,3,18,16) -167.2173 estimate D2E/DX2 ! ! D38 D(11,3,18,19) 4.3494 estimate D2E/DX2 ! ! D39 D(5,3,20,2) -63.3119 estimate D2E/DX2 ! ! D40 D(11,3,20,2) -176.3476 estimate D2E/DX2 ! ! D41 D(2,4,6,5) 88.05 estimate D2E/DX2 ! ! D42 D(2,4,6,14) -149.6234 estimate D2E/DX2 ! ! D43 D(2,4,6,15) -35.0072 estimate D2E/DX2 ! ! D44 D(8,4,6,5) -41.1605 estimate D2E/DX2 ! ! D45 D(8,4,6,14) 81.1661 estimate D2E/DX2 ! ! D46 D(8,4,6,15) -164.2177 estimate D2E/DX2 ! ! D47 D(12,4,6,5) -153.5459 estimate D2E/DX2 ! ! D48 D(12,4,6,14) -31.2193 estimate D2E/DX2 ! ! D49 D(12,4,6,15) 83.3969 estimate D2E/DX2 ! ! D50 D(3,5,6,4) -87.0791 estimate D2E/DX2 ! ! D51 D(3,5,6,14) 150.5875 estimate D2E/DX2 ! ! D52 D(3,5,6,15) 35.985 estimate D2E/DX2 ! ! D53 D(9,5,6,4) 42.0191 estimate D2E/DX2 ! ! D54 D(9,5,6,14) -80.3142 estimate D2E/DX2 ! ! D55 D(9,5,6,15) 165.0832 estimate D2E/DX2 ! ! D56 D(13,5,6,4) 154.4658 estimate D2E/DX2 ! ! D57 D(13,5,6,14) 32.1324 estimate D2E/DX2 ! ! D58 D(13,5,6,15) -82.4701 estimate D2E/DX2 ! ! D59 D(1,16,18,3) 7.0618 estimate D2E/DX2 ! ! D60 D(1,16,18,19) -164.6352 estimate D2E/DX2 ! ! D61 D(1,16,18,20) -33.2199 estimate D2E/DX2 ! ! D62 D(17,16,18,3) -176.4373 estimate D2E/DX2 ! ! D63 D(17,16,18,19) 11.8658 estimate D2E/DX2 ! ! D64 D(17,16,18,20) 143.281 estimate D2E/DX2 ! ! D65 D(16,18,20,2) 36.3246 estimate D2E/DX2 ! ! D66 D(19,18,20,2) 144.3479 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 -1.105092 -1.356784 -0.432250 2 6 0 0.005700 -1.808583 0.230541 3 6 0 -0.198018 1.789614 0.277827 4 6 0 1.378517 -1.214166 0.313904 5 6 0 1.235973 1.358558 0.332532 6 6 0 1.579811 0.093072 -0.458865 7 1 0 -1.828957 -2.158431 -0.685933 8 1 0 1.729685 -1.114517 1.360854 9 1 0 1.610854 1.288307 1.373791 10 1 0 0.019428 -2.866592 0.493948 11 1 0 -0.304977 2.833512 0.574845 12 1 0 2.075671 -1.969211 -0.123908 13 1 0 1.832779 2.195551 -0.105194 14 1 0 2.632629 0.154001 -0.795384 15 1 0 0.974142 0.066441 -1.392232 16 6 0 -1.616881 -0.082374 -0.740877 17 1 0 -2.526727 -0.125895 -1.346613 18 6 0 -1.254550 1.232643 -0.393731 19 1 0 -2.068544 1.952298 -0.618663 20 3 0 -0.639101 -0.057187 1.671239 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.370136 0.000000 3 C 3.350644 3.604270 0.000000 4 C 2.597191 1.498302 3.392559 0.000000 5 C 3.665864 3.399229 1.498376 2.576737 0.000000 6 C 3.051474 2.563084 2.565472 1.531849 1.531662 7 H 1.109492 2.080453 4.379024 3.489871 4.774964 8 H 3.363016 2.175192 3.650063 1.108762 2.723472 9 H 4.199363 3.670731 2.173583 2.727584 1.108914 10 H 2.098072 1.090392 4.666288 2.147103 4.399765 11 H 4.383264 4.665202 1.090588 4.391576 2.146796 12 H 3.253828 2.106233 4.411328 1.117048 3.462294 13 H 4.621378 4.414071 2.106093 3.465280 1.117291 14 H 4.047826 3.435843 3.440868 2.162221 2.161897 15 H 2.696358 2.662140 2.670652 2.171261 2.170929 16 C 1.407586 2.560512 2.560326 3.371339 3.371538 17 H 2.090979 3.425207 3.425035 4.380934 4.379616 18 C 2.594023 3.350672 1.370207 3.663422 2.597310 19 H 3.451523 4.378112 2.080632 4.772673 3.489575 20 Li 2.516101 2.357704 2.355170 2.692906 2.704140 6 7 8 9 10 6 C 0.000000 7 H 4.091519 0.000000 8 H 2.189089 4.235921 0.000000 9 H 2.188191 5.287227 2.405795 0.000000 10 H 3.478830 2.304374 2.597359 4.535410 0.000000 11 H 3.482958 5.369504 4.510498 2.587737 5.709901 12 H 2.147344 3.949405 1.747778 3.615326 2.327053 13 H 2.146973 5.718630 3.621667 1.749211 5.410407 14 H 1.106970 5.026437 2.659663 2.652545 4.197044 15 H 1.112977 3.647777 3.089497 3.090185 3.615499 16 C 3.213900 2.087584 4.084372 4.094980 3.457480 17 H 4.207101 2.248240 5.140505 5.149771 4.169171 18 C 3.055563 3.451769 4.182510 3.367161 4.383460 19 H 4.097896 4.118254 5.267863 4.236594 5.368355 20 Li 3.079528 3.374499 2.612553 2.638395 3.116477 11 12 13 14 15 11 H 0.000000 12 H 5.405727 0.000000 13 H 2.332262 4.171881 0.000000 14 H 4.205572 2.295455 2.298706 0.000000 15 H 3.627977 2.639297 2.631888 1.764787 0.000000 16 C 3.457544 4.192344 4.182486 4.256428 2.675782 17 H 4.169684 5.106358 5.092693 5.196263 3.506445 18 C 2.098240 4.627639 3.246852 4.054005 2.706307 19 H 2.304597 5.726913 3.942479 5.036480 3.662349 20 Li 3.109640 3.774702 3.786916 4.102810 3.464490 16 17 18 19 20 16 C 0.000000 17 H 1.093906 0.000000 18 C 1.407503 2.090943 0.000000 19 H 2.087780 2.249162 1.109542 0.000000 20 Li 2.602881 3.560236 2.511283 3.365262 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 -1.302380 1.267570 -0.138484 2 6 0 -1.803374 0.069373 0.298095 3 6 0 1.800869 0.082882 0.301028 4 6 0 -1.281080 -1.319456 0.090079 5 6 0 1.295604 -1.309781 0.076683 6 6 0 0.003516 -1.424450 -0.737780 7 1 0 -2.068021 2.066110 -0.222758 8 1 0 -1.186389 -1.879113 1.042534 9 1 0 1.219322 -1.883165 1.022781 10 1 0 -2.857101 0.054609 0.578088 11 1 0 2.852748 0.076448 0.588938 12 1 0 -2.077472 -1.876089 -0.461025 13 1 0 2.094191 -1.846243 -0.491478 14 1 0 0.004479 -2.389398 -1.280234 15 1 0 -0.003369 -0.642334 -1.529592 16 6 0 -0.006919 1.768066 -0.367797 17 1 0 -0.010357 2.782443 -0.777256 18 6 0 1.291607 1.279177 -0.131403 19 1 0 2.050149 2.085571 -0.205056 20 3 0 -0.001743 0.323625 1.797511 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2840234 2.1389242 1.3490366 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 217.0813865832 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 47 RedAO= F EigKep= 0.00D+00 NBF= 47 NBsUse= 47 1.00D-04 EigRej= 0.00D+00 NBFU= 47 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=903873. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.371016425385E-01 A.U. after 15 cycles NFock= 14 Conv=0.47D-08 -V/T= 1.0014 ********************************************************************** 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 -- -1.04757 -0.96291 -0.95675 -0.86613 -0.82910 Alpha occ. eigenvalues -- -0.72516 -0.67522 -0.61057 -0.58447 -0.53561 Alpha occ. eigenvalues -- -0.52088 -0.50738 -0.49859 -0.48191 -0.43259 Alpha occ. eigenvalues -- -0.41653 -0.41142 -0.40110 -0.39398 -0.39153 Alpha occ. eigenvalues -- -0.32926 -0.24698 Alpha virt. eigenvalues -- 0.04268 0.09791 0.10798 0.17316 0.17946 Alpha virt. eigenvalues -- 0.18745 0.18993 0.19036 0.19210 0.19372 Alpha virt. eigenvalues -- 0.21766 0.21857 0.22058 0.22097 0.23022 Alpha virt. eigenvalues -- 0.23786 0.23918 0.24850 0.25137 0.25244 Alpha virt. eigenvalues -- 0.25671 0.26733 0.26949 0.27204 0.28896 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.885032 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.597672 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.598132 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.181001 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.180529 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.288440 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 Li 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.901502 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.911286 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.910709 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.852313 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.852449 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.873722 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 Li 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.873789 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.881094 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.827552 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.646246 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.839438 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.885253 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 Li 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 1 C 0.000000 0.000000 2 C 0.000000 0.000000 3 C 0.000000 0.000000 4 C 0.000000 0.000000 5 C 0.000000 0.000000 6 C 0.000000 0.000000 7 H 0.000000 0.000000 8 H 0.000000 0.000000 9 H 0.000000 0.000000 10 H 0.000000 0.000000 11 H 0.000000 0.000000 12 H 0.000000 0.000000 13 H 0.000000 0.000000 14 H 0.000000 0.000000 15 H 0.000000 0.000000 16 C 0.000000 0.000000 17 H 0.000000 0.000000 18 C 0.000000 0.000000 19 H 0.901642 0.000000 20 Li 0.000000 0.112200 Mulliken charges: 1 1 C 0.114968 2 C -0.597672 3 C -0.598132 4 C -0.181001 5 C -0.180529 6 C -0.288440 7 H 0.098498 8 H 0.088714 9 H 0.089291 10 H 0.147687 11 H 0.147551 12 H 0.126278 13 H 0.126211 14 H 0.118906 15 H 0.172448 16 C -0.646246 17 H 0.160562 18 C 0.114747 19 H 0.098358 20 Li 0.887800 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.213466 2 C -0.449985 3 C -0.450581 4 C 0.033991 5 C 0.034974 6 C 0.002914 16 C -0.485684 18 C 0.213105 20 Li 0.887800 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0028 Y= -0.6668 Z= 5.6488 Tot= 5.6880 N-N= 2.170813865832D+02 E-N=-3.809548297591D+02 KE=-2.748248862341D+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 -0.000003244 -0.000026294 0.000076022 2 6 0.000005362 -0.000022971 -0.000066744 3 6 0.000096224 0.000081361 -0.000116298 4 6 0.000040756 -0.000020603 -0.000077446 5 6 -0.000040495 0.000034391 0.000138187 6 6 0.000012907 0.000042331 0.000054825 7 1 0.000006675 0.000004403 0.000014757 8 1 0.000003475 -0.000008670 -0.000020829 9 1 -0.000050674 -0.000004644 -0.000067943 10 1 0.000002264 0.000001501 -0.000010182 11 1 0.000023883 -0.000046043 -0.000042334 12 1 -0.000007628 0.000013421 -0.000007718 13 1 -0.000053163 -0.000073815 0.000072118 14 1 -0.000003874 0.000005899 0.000006806 15 1 0.000004733 0.000007474 0.000009800 16 6 -0.000047537 0.000030229 0.000114221 17 1 0.000011328 0.000005005 0.000032322 18 6 0.000004048 -0.000008163 -0.000069179 19 1 0.000018279 -0.000022974 -0.000013905 20 3 -0.000023319 0.000008160 -0.000026480 ------------------------------------------------------------------- Cartesian Forces: Max 0.000138187 RMS 0.000046037 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000111948 RMS 0.000030035 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 --- 0.00769 0.00919 0.01956 0.01991 0.02185 Eigenvalues --- 0.02322 0.02461 0.03007 0.03477 0.03666 Eigenvalues --- 0.03886 0.04139 0.04463 0.04695 0.04817 Eigenvalues --- 0.05084 0.05287 0.05759 0.06586 0.07269 Eigenvalues --- 0.07514 0.08065 0.08679 0.08794 0.09012 Eigenvalues --- 0.09169 0.10219 0.12534 0.13875 0.15886 Eigenvalues --- 0.15980 0.16111 0.16806 0.19215 0.21122 Eigenvalues --- 0.26846 0.28018 0.30348 0.31840 0.31865 Eigenvalues --- 0.32271 0.32287 0.32649 0.32654 0.32715 Eigenvalues --- 0.32731 0.32923 0.34365 0.34745 0.34767 Eigenvalues --- 0.37458 0.43065 0.45859 0.48297 RFO step: Lambda=-2.66906806D-06 EMin= 7.68555150D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00150145 RMS(Int)= 0.00000116 Iteration 2 RMS(Cart)= 0.00000159 RMS(Int)= 0.00000046 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000046 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58918 -0.00005 0.00000 -0.00011 -0.00011 2.58907 R2 2.09664 -0.00001 0.00000 -0.00003 -0.00003 2.09660 R3 2.65995 0.00002 0.00000 0.00001 0.00001 2.65996 R4 2.83138 0.00001 0.00000 0.00022 0.00022 2.83160 R5 2.06054 0.00000 0.00000 -0.00001 -0.00001 2.06053 R6 4.45541 0.00001 0.00000 0.00105 0.00105 4.45646 R7 2.83152 -0.00009 0.00000 -0.00049 -0.00049 2.83103 R8 2.06091 -0.00006 0.00000 -0.00017 -0.00017 2.06075 R9 2.58932 0.00001 0.00000 0.00004 0.00004 2.58935 R10 4.45063 0.00001 0.00000 -0.00019 -0.00019 4.45043 R11 2.89478 -0.00004 0.00000 -0.00005 -0.00005 2.89473 R12 2.09526 -0.00002 0.00000 -0.00006 -0.00006 2.09520 R13 2.11091 -0.00001 0.00000 -0.00003 -0.00003 2.11088 R14 2.89442 -0.00001 0.00000 -0.00014 -0.00014 2.89428 R15 2.09554 -0.00008 0.00000 -0.00025 -0.00025 2.09530 R16 2.11137 -0.00011 0.00000 -0.00035 -0.00035 2.11102 R17 2.09187 -0.00001 0.00000 -0.00002 -0.00002 2.09185 R18 2.10322 -0.00001 0.00000 -0.00003 -0.00003 2.10319 R19 2.06718 -0.00003 0.00000 -0.00008 -0.00008 2.06710 R20 2.65979 -0.00004 0.00000 -0.00011 -0.00011 2.65969 R21 2.09673 -0.00003 0.00000 -0.00008 -0.00008 2.09665 R22 4.74564 -0.00001 0.00000 -0.00038 -0.00038 4.74526 A1 1.98372 -0.00001 0.00000 -0.00003 -0.00003 1.98369 A2 2.34533 0.00000 0.00000 -0.00001 -0.00001 2.34532 A3 1.94639 0.00001 0.00000 0.00008 0.00008 1.94646 A4 2.26388 0.00001 0.00000 0.00052 0.00052 2.26440 A5 2.03423 -0.00001 0.00000 -0.00022 -0.00022 2.03401 A6 1.39888 -0.00003 0.00000 -0.00085 -0.00085 1.39803 A7 1.93903 0.00000 0.00000 -0.00015 -0.00015 1.93888 A8 1.49260 0.00000 0.00000 0.00052 0.00052 1.49311 A9 2.18537 0.00002 0.00000 0.00018 0.00018 2.18554 A10 1.93830 -0.00003 0.00000 -0.00016 -0.00016 1.93814 A11 2.26386 0.00006 0.00000 0.00059 0.00059 2.26445 A12 1.50279 -0.00002 0.00000 -0.00125 -0.00125 1.50154 A13 2.03414 -0.00001 0.00000 0.00004 0.00004 2.03418 A14 2.17861 0.00002 0.00000 0.00032 0.00032 2.17894 A15 2.01627 0.00002 0.00000 0.00068 0.00068 2.01696 A16 1.95885 -0.00002 0.00000 -0.00029 -0.00029 1.95856 A17 1.85654 0.00002 0.00000 0.00004 0.00004 1.85658 A18 1.93695 -0.00002 0.00000 -0.00036 -0.00036 1.93660 A19 1.87244 0.00000 0.00000 -0.00003 -0.00002 1.87241 A20 1.80613 0.00000 0.00000 -0.00010 -0.00010 1.80603 A21 2.01935 -0.00002 0.00000 -0.00026 -0.00026 2.01909 A22 1.95632 0.00000 0.00000 0.00001 0.00001 1.95632 A23 1.85604 0.00000 0.00000 -0.00003 -0.00002 1.85601 A24 1.93578 0.00004 0.00000 0.00031 0.00031 1.93609 A25 1.87193 -0.00001 0.00000 -0.00002 -0.00002 1.87191 A26 1.80776 0.00000 0.00000 0.00000 0.00000 1.80776 A27 1.99865 0.00005 0.00000 0.00023 0.00023 1.99888 A28 1.90213 -0.00003 0.00000 -0.00008 -0.00008 1.90205 A29 1.90830 0.00000 0.00000 0.00006 0.00006 1.90835 A30 1.90192 0.00001 0.00000 -0.00005 -0.00005 1.90187 A31 1.90807 -0.00004 0.00000 -0.00016 -0.00016 1.90791 A32 1.83790 0.00001 0.00000 -0.00001 -0.00001 1.83790 A33 1.96905 -0.00001 0.00000 0.00000 0.00000 1.96905 A34 2.34370 0.00003 0.00000 0.00011 0.00011 2.34381 A35 1.96910 -0.00002 0.00000 -0.00008 -0.00008 1.96903 A36 2.34501 -0.00003 0.00000 0.00021 0.00021 2.34522 A37 1.98383 0.00002 0.00000 -0.00011 -0.00011 1.98372 A38 1.94672 0.00001 0.00000 -0.00022 -0.00022 1.94650 A39 1.35516 -0.00004 0.00000 -0.00061 -0.00061 1.35455 A40 2.31804 0.00002 0.00000 0.00026 0.00026 2.31831 A41 1.74137 0.00000 0.00000 -0.00006 -0.00006 1.74131 A42 1.51687 0.00000 0.00000 -0.00012 -0.00012 1.51675 D1 2.71259 0.00004 0.00000 0.00067 0.00067 2.71326 D2 -0.07544 0.00001 0.00000 0.00016 0.00016 -0.07528 D3 -2.24967 0.00000 0.00000 0.00040 0.00040 -2.24927 D4 -0.57742 0.00007 0.00000 0.00106 0.00106 -0.57636 D5 2.91774 0.00003 0.00000 0.00055 0.00055 2.91829 D6 0.74351 0.00002 0.00000 0.00079 0.00079 0.74430 D7 3.08694 -0.00002 0.00000 -0.00055 -0.00055 3.08638 D8 -0.11572 0.00001 0.00000 0.00027 0.00027 -0.11545 D9 -0.20076 0.00000 0.00000 -0.00017 -0.00017 -0.20094 D10 2.87976 0.00003 0.00000 0.00065 0.00065 2.88041 D11 -0.00368 0.00001 0.00000 0.00116 0.00116 -0.00252 D12 2.24072 -0.00002 0.00000 0.00099 0.00099 2.24172 D13 -2.07902 -0.00002 0.00000 0.00075 0.00075 -2.07826 D14 2.79952 0.00004 0.00000 0.00163 0.00163 2.80115 D15 -1.23926 0.00001 0.00000 0.00146 0.00146 -1.23780 D16 0.72418 0.00001 0.00000 0.00122 0.00122 0.72540 D17 -1.28218 0.00006 0.00000 0.00201 0.00201 -1.28018 D18 0.96222 0.00003 0.00000 0.00184 0.00184 0.96406 D19 2.92566 0.00003 0.00000 0.00160 0.00160 2.92726 D20 -1.18663 -0.00003 0.00000 -0.00094 -0.00094 -1.18757 D21 -0.66360 -0.00003 0.00000 -0.00091 -0.00091 -0.66451 D22 1.11041 -0.00001 0.00000 -0.00033 -0.00033 1.11008 D23 1.63344 0.00000 0.00000 -0.00030 -0.00030 1.63314 D24 3.07818 0.00000 0.00000 -0.00010 -0.00010 3.07808 D25 -2.68197 0.00000 0.00000 -0.00008 -0.00008 -2.68204 D26 -2.81991 0.00004 0.00000 0.00197 0.00197 -2.81794 D27 1.22015 0.00000 0.00000 0.00176 0.00176 1.22191 D28 -0.74371 0.00001 0.00000 0.00177 0.00177 -0.74194 D29 -0.01974 0.00008 0.00000 0.00361 0.00361 -0.01613 D30 -2.26287 0.00004 0.00000 0.00339 0.00339 -2.25947 D31 2.05646 0.00005 0.00000 0.00340 0.00341 2.05986 D32 1.26497 0.00003 0.00000 0.00218 0.00218 1.26715 D33 -0.97816 0.00000 0.00000 0.00197 0.00197 -0.97619 D34 -2.94202 0.00000 0.00000 0.00198 0.00198 -2.94004 D35 0.57992 -0.00002 0.00000 -0.00044 -0.00044 0.57948 D36 -2.70886 -0.00004 0.00000 -0.00168 -0.00168 -2.71054 D37 -2.91849 0.00002 0.00000 0.00124 0.00124 -2.91725 D38 0.07591 0.00000 0.00000 0.00000 0.00000 0.07591 D39 -1.10500 -0.00005 0.00000 -0.00111 -0.00110 -1.10611 D40 -3.07785 0.00000 0.00000 -0.00007 -0.00007 -3.07792 D41 1.53676 -0.00006 0.00000 -0.00205 -0.00205 1.53472 D42 -2.61142 -0.00004 0.00000 -0.00201 -0.00201 -2.61343 D43 -0.61099 -0.00004 0.00000 -0.00204 -0.00204 -0.61303 D44 -0.71839 -0.00002 0.00000 -0.00190 -0.00190 -0.72029 D45 1.41662 0.00000 0.00000 -0.00187 -0.00187 1.41474 D46 -2.86614 0.00000 0.00000 -0.00190 -0.00189 -2.86803 D47 -2.67988 -0.00002 0.00000 -0.00160 -0.00160 -2.68148 D48 -0.54488 0.00000 0.00000 -0.00156 -0.00156 -0.54644 D49 1.45555 0.00000 0.00000 -0.00159 -0.00159 1.45396 D50 -1.51982 -0.00002 0.00000 -0.00157 -0.00157 -1.52139 D51 2.62825 -0.00003 0.00000 -0.00159 -0.00159 2.62666 D52 0.62806 -0.00002 0.00000 -0.00146 -0.00146 0.62659 D53 0.73337 -0.00001 0.00000 -0.00151 -0.00151 0.73186 D54 -1.40175 -0.00001 0.00000 -0.00152 -0.00152 -1.40327 D55 2.88125 0.00000 0.00000 -0.00140 -0.00140 2.87985 D56 2.69594 0.00000 0.00000 -0.00137 -0.00137 2.69457 D57 0.56082 -0.00001 0.00000 -0.00138 -0.00138 0.55943 D58 -1.43937 0.00000 0.00000 -0.00126 -0.00126 -1.44063 D59 0.12325 -0.00007 0.00000 -0.00255 -0.00255 0.12070 D60 -2.87343 -0.00005 0.00000 -0.00134 -0.00134 -2.87476 D61 -0.57980 -0.00004 0.00000 -0.00127 -0.00127 -0.58106 D62 -3.07941 -0.00004 0.00000 -0.00172 -0.00173 -3.08114 D63 0.20710 -0.00001 0.00000 -0.00051 -0.00051 0.20659 D64 2.50073 -0.00001 0.00000 -0.00044 -0.00044 2.50029 D65 0.63398 0.00002 0.00000 0.00095 0.00095 0.63494 D66 2.51935 -0.00001 0.00000 0.00012 0.00012 2.51947 Item Value Threshold Converged? Maximum Force 0.000112 0.000450 YES RMS Force 0.000030 0.000300 YES Maximum Displacement 0.006162 0.001800 NO RMS Displacement 0.001501 0.001200 NO Predicted change in Energy=-1.335290D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.105796 -1.357033 -0.431122 2 6 0 0.005792 -1.808573 0.230388 3 6 0 -0.197798 1.789906 0.276238 4 6 0 1.378924 -1.214438 0.312617 5 6 0 1.235664 1.358333 0.333615 6 6 0 1.580399 0.093677 -0.458571 7 1 0 -1.830083 -2.158739 -0.683332 8 1 0 1.731150 -1.116038 1.359297 9 1 0 1.608230 1.286942 1.375488 10 1 0 0.019592 -2.866485 0.494156 11 1 0 -0.304610 2.833990 0.572331 12 1 0 2.075443 -1.969229 -0.126596 13 1 0 1.833606 2.195403 -0.101933 14 1 0 2.633455 0.155205 -0.794206 15 1 0 0.975476 0.067928 -1.392425 16 6 0 -1.617626 -0.082725 -0.740126 17 1 0 -2.528047 -0.126476 -1.344904 18 6 0 -1.254314 1.232497 -0.395020 19 1 0 -2.068073 1.952137 -0.620643 20 3 0 -0.639043 -0.056024 1.670578 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.370077 0.000000 3 C 3.350828 3.604526 0.000000 4 C 2.597559 1.498416 3.393149 0.000000 5 C 3.666124 3.398902 1.498119 2.576842 0.000000 6 C 3.053024 2.563710 2.564980 1.531825 1.531586 7 H 1.109475 2.080370 4.379147 3.490178 4.775226 8 H 3.363322 2.175063 3.652173 1.108731 2.723975 9 H 4.197664 3.668961 2.173260 2.727486 1.108784 10 H 2.097875 1.090386 4.666554 2.147091 4.399283 11 H 4.383320 4.665476 1.090500 4.392210 2.146390 12 H 3.253890 2.106348 4.411462 1.117030 3.462614 13 H 4.622580 4.413974 2.105716 3.464911 1.117105 14 H 4.049777 3.436689 3.440071 2.162135 2.161786 15 H 2.699317 2.663656 2.669498 2.171267 2.170727 16 C 1.407592 2.560456 2.560401 3.371699 3.372066 17 H 2.090950 3.425104 3.425008 4.381263 4.380365 18 C 2.594037 3.350688 1.370225 3.663630 2.597447 19 H 3.451450 4.378141 2.080540 4.772836 3.489684 20 Li 2.515477 2.358259 2.355067 2.694100 2.702296 6 7 8 9 10 6 C 0.000000 7 H 4.093322 0.000000 8 H 2.188785 4.235792 0.000000 9 H 2.188248 5.285211 2.406177 0.000000 10 H 3.479421 2.304057 2.596529 4.533374 0.000000 11 H 3.482145 5.369460 4.512910 2.587928 5.710222 12 H 2.147291 3.949557 1.747670 3.616241 2.327429 13 H 2.146755 5.720069 3.620958 1.748962 5.410054 14 H 1.106962 5.028897 2.658531 2.653203 4.197948 15 H 1.112959 3.651304 3.089464 3.089938 3.617137 16 C 3.215238 2.087630 4.085292 4.093649 3.457348 17 H 4.208727 2.248316 5.141273 5.148502 4.168964 18 C 3.055577 3.451828 4.184046 3.366277 4.383506 19 H 4.097743 4.118237 5.269531 4.235827 5.368449 20 Li 3.079222 3.373556 2.615022 2.634554 3.117123 11 12 13 14 15 11 H 0.000000 12 H 5.405928 0.000000 13 H 2.331178 4.171721 0.000000 14 H 4.204228 2.295713 2.298132 0.000000 15 H 3.626291 2.638609 2.632092 1.764760 0.000000 16 C 3.457424 4.192144 4.184275 4.258078 2.678128 17 H 4.169391 5.106088 5.095106 5.198434 3.509234 18 C 2.098210 4.627136 3.247820 4.053968 2.706105 19 H 2.304486 5.726249 3.943518 5.036215 3.661842 20 Li 3.109690 3.776059 3.784800 4.102319 3.464683 16 17 18 19 20 16 C 0.000000 17 H 1.093863 0.000000 18 C 1.407446 2.090809 0.000000 19 H 2.087545 2.248724 1.109501 0.000000 20 Li 2.601890 3.558993 2.511084 3.365195 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 -1.303782 1.266724 -0.137637 2 6 0 -1.803507 0.067596 0.297655 3 6 0 1.800977 0.084732 0.299866 4 6 0 -1.280145 -1.320835 0.088846 5 6 0 1.296647 -1.308457 0.078426 6 6 0 0.005605 -1.425289 -0.737244 7 1 0 -2.070193 2.064628 -0.220690 8 1 0 -1.186410 -1.881136 1.040980 9 1 0 1.219718 -1.879535 1.025714 10 1 0 -2.857177 0.051723 0.577777 11 1 0 2.852970 0.079402 0.587048 12 1 0 -2.075621 -1.877452 -0.463560 13 1 0 2.095911 -1.845813 -0.487567 14 1 0 0.008204 -2.390782 -1.278706 15 1 0 -0.001040 -0.644009 -1.529857 16 6 0 -0.008863 1.768545 -0.367147 17 1 0 -0.013383 2.783219 -0.775746 18 6 0 1.290214 1.280396 -0.132598 19 1 0 2.047958 2.087418 -0.206980 20 3 0 -0.001275 0.323957 1.796863 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2837213 2.1391989 1.3486940 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 217.0776892470 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 47 RedAO= F EigKep= 0.00D+00 NBF= 47 NBsUse= 47 1.00D-04 EigRej= 0.00D+00 NBFU= 47 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ksg115\Desktop\Y3 Comp Lab\further work\oct-li reactants pm6 opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000076 0.000040 -0.000493 Ang= 0.06 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=903873. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.370995456657E-01 A.U. after 10 cycles NFock= 9 Conv=0.98D-08 -V/T= 1.0013 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 0.000056579 -0.000025805 0.000050693 2 6 0.000086928 0.000016694 -0.000066693 3 6 -0.000096227 0.000096583 -0.000078435 4 6 -0.000032740 -0.000027834 -0.000047179 5 6 0.000019217 -0.000019777 0.000108509 6 6 -0.000003812 -0.000031400 0.000000126 7 1 -0.000005062 0.000004114 0.000013291 8 1 -0.000009839 -0.000012429 0.000014291 9 1 0.000014904 -0.000014003 -0.000004372 10 1 0.000020108 -0.000012155 -0.000000775 11 1 -0.000002418 0.000020326 -0.000065977 12 1 -0.000019484 0.000003041 -0.000026215 13 1 0.000022391 0.000000866 0.000038242 14 1 0.000008533 -0.000003232 -0.000001042 15 1 -0.000013000 -0.000016102 0.000002843 16 6 -0.000019648 0.000022683 0.000075480 17 1 -0.000010268 -0.000005279 0.000018035 18 6 -0.000003291 0.000028210 0.000012536 19 1 0.000016678 0.000015939 -0.000046025 20 3 -0.000029548 -0.000040440 0.000002666 ------------------------------------------------------------------- Cartesian Forces: Max 0.000108509 RMS 0.000037473 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000106256 RMS 0.000025312 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= -2.10D-06 DEPred=-1.34D-06 R= 1.57D+00 TightC=F SS= 1.41D+00 RLast= 1.26D-02 DXNew= 5.0454D-01 3.7941D-02 Trust test= 1.57D+00 RLast= 1.26D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Eigenvalues --- 0.00390 0.00791 0.01776 0.01990 0.02154 Eigenvalues --- 0.02298 0.02454 0.02688 0.03436 0.03483 Eigenvalues --- 0.03956 0.04160 0.04463 0.04688 0.04826 Eigenvalues --- 0.05284 0.05375 0.05783 0.06571 0.07262 Eigenvalues --- 0.07489 0.08047 0.08701 0.08897 0.09022 Eigenvalues --- 0.09251 0.09901 0.12582 0.13918 0.15885 Eigenvalues --- 0.15995 0.16173 0.16940 0.19152 0.20938 Eigenvalues --- 0.26871 0.28096 0.31238 0.31865 0.32191 Eigenvalues --- 0.32285 0.32499 0.32652 0.32660 0.32728 Eigenvalues --- 0.32918 0.34273 0.34524 0.34761 0.37116 Eigenvalues --- 0.38452 0.43055 0.46454 0.48279 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-4.30073771D-07. DidBck=F Rises=F RFO-DIIS coefs: 2.33433 -1.33433 Iteration 1 RMS(Cart)= 0.00350726 RMS(Int)= 0.00000684 Iteration 2 RMS(Cart)= 0.00000892 RMS(Int)= 0.00000307 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000307 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58907 -0.00005 -0.00015 -0.00018 -0.00033 2.58874 R2 2.09660 0.00000 -0.00004 -0.00001 -0.00005 2.09655 R3 2.65996 0.00004 0.00001 0.00025 0.00027 2.66023 R4 2.83160 -0.00011 0.00029 -0.00064 -0.00035 2.83124 R5 2.06053 0.00001 -0.00001 0.00008 0.00007 2.06060 R6 4.45646 0.00002 0.00140 0.00198 0.00338 4.45984 R7 2.83103 0.00010 -0.00065 0.00065 0.00000 2.83104 R8 2.06075 0.00000 -0.00022 0.00008 -0.00015 2.06060 R9 2.58935 -0.00003 0.00005 -0.00009 -0.00004 2.58931 R10 4.45043 0.00004 -0.00026 0.00175 0.00149 4.45192 R11 2.89473 -0.00004 -0.00006 -0.00027 -0.00033 2.89440 R12 2.09520 0.00001 -0.00008 0.00009 0.00001 2.09521 R13 2.11088 0.00000 -0.00005 -0.00002 -0.00006 2.11082 R14 2.89428 0.00006 -0.00019 0.00037 0.00018 2.89446 R15 2.09530 0.00000 -0.00033 0.00011 -0.00022 2.09508 R16 2.11102 0.00000 -0.00047 0.00012 -0.00035 2.11067 R17 2.09185 0.00001 -0.00002 0.00006 0.00004 2.09190 R18 2.10319 0.00001 -0.00005 0.00005 0.00000 2.10319 R19 2.06710 0.00000 -0.00011 0.00002 -0.00008 2.06702 R20 2.65969 0.00000 -0.00014 0.00008 -0.00006 2.65963 R21 2.09665 0.00001 -0.00010 0.00008 -0.00002 2.09663 R22 4.74526 0.00002 -0.00050 0.00015 -0.00035 4.74491 A1 1.98369 -0.00001 -0.00003 -0.00010 -0.00013 1.98356 A2 2.34532 0.00002 -0.00002 0.00023 0.00021 2.34553 A3 1.94646 -0.00001 0.00010 -0.00014 -0.00003 1.94643 A4 2.26440 0.00001 0.00070 0.00034 0.00103 2.26543 A5 2.03401 0.00001 -0.00029 0.00013 -0.00016 2.03384 A6 1.39803 -0.00005 -0.00113 -0.00123 -0.00236 1.39567 A7 1.93888 -0.00002 -0.00020 -0.00034 -0.00054 1.93834 A8 1.49311 0.00003 0.00069 0.00086 0.00154 1.49466 A9 2.18554 0.00002 0.00023 0.00024 0.00047 2.18601 A10 1.93814 0.00001 -0.00021 0.00040 0.00020 1.93834 A11 2.26445 0.00001 0.00078 0.00016 0.00093 2.26538 A12 1.50154 -0.00004 -0.00167 -0.00145 -0.00312 1.49842 A13 2.03418 -0.00002 0.00005 -0.00024 -0.00019 2.03399 A14 2.17894 0.00004 0.00043 0.00139 0.00181 2.18075 A15 2.01696 0.00001 0.00091 0.00018 0.00108 2.01803 A16 1.95856 -0.00002 -0.00039 -0.00027 -0.00066 1.95790 A17 1.85658 0.00000 0.00005 -0.00040 -0.00035 1.85623 A18 1.93660 0.00000 -0.00048 0.00030 -0.00018 1.93642 A19 1.87241 0.00000 -0.00003 -0.00018 -0.00021 1.87220 A20 1.80603 0.00001 -0.00013 0.00038 0.00024 1.80627 A21 2.01909 -0.00003 -0.00035 -0.00062 -0.00098 2.01811 A22 1.95632 0.00003 0.00001 0.00064 0.00066 1.95698 A23 1.85601 0.00001 -0.00003 0.00037 0.00034 1.85635 A24 1.93609 0.00001 0.00041 0.00002 0.00043 1.93652 A25 1.87191 0.00000 -0.00003 0.00003 0.00000 1.87192 A26 1.80776 -0.00002 0.00000 -0.00043 -0.00044 1.80733 A27 1.99888 0.00004 0.00031 0.00019 0.00049 1.99937 A28 1.90205 -0.00002 -0.00010 -0.00014 -0.00024 1.90181 A29 1.90835 -0.00001 0.00007 -0.00038 -0.00031 1.90804 A30 1.90187 0.00000 -0.00007 0.00014 0.00008 1.90194 A31 1.90791 -0.00001 -0.00022 0.00005 -0.00016 1.90774 A32 1.83790 0.00001 -0.00001 0.00013 0.00012 1.83802 A33 1.96905 -0.00002 0.00000 -0.00023 -0.00023 1.96882 A34 2.34381 0.00003 0.00015 0.00035 0.00049 2.34431 A35 1.96903 -0.00001 -0.00010 -0.00008 -0.00018 1.96885 A36 2.34522 -0.00003 0.00027 0.00016 0.00043 2.34564 A37 1.98372 0.00001 -0.00015 -0.00022 -0.00037 1.98335 A38 1.94650 0.00002 -0.00029 0.00008 -0.00021 1.94628 A39 1.35455 -0.00005 -0.00081 -0.00101 -0.00182 1.35273 A40 2.31831 0.00004 0.00035 0.00108 0.00143 2.31974 A41 1.74131 0.00001 -0.00008 -0.00028 -0.00036 1.74095 A42 1.51675 0.00002 -0.00016 -0.00006 -0.00022 1.51653 D1 2.71326 0.00002 0.00089 0.00098 0.00187 2.71513 D2 -0.07528 0.00001 0.00021 0.00058 0.00079 -0.07449 D3 -2.24927 0.00001 0.00054 0.00090 0.00143 -2.24784 D4 -0.57636 0.00003 0.00141 0.00089 0.00231 -0.57405 D5 2.91829 0.00002 0.00073 0.00049 0.00123 2.91952 D6 0.74430 0.00002 0.00106 0.00081 0.00187 0.74617 D7 3.08638 -0.00002 -0.00074 -0.00020 -0.00094 3.08545 D8 -0.11545 0.00000 0.00036 0.00066 0.00103 -0.11442 D9 -0.20094 -0.00001 -0.00023 -0.00028 -0.00051 -0.20145 D10 2.88041 0.00001 0.00087 0.00058 0.00145 2.88186 D11 -0.00252 0.00000 0.00155 0.00068 0.00223 -0.00028 D12 2.24172 -0.00001 0.00132 0.00101 0.00233 2.24405 D13 -2.07826 -0.00001 0.00101 0.00109 0.00210 -2.07616 D14 2.80115 0.00001 0.00217 0.00113 0.00331 2.80445 D15 -1.23780 0.00001 0.00195 0.00146 0.00340 -1.23440 D16 0.72540 0.00001 0.00163 0.00154 0.00317 0.72857 D17 -1.28018 0.00004 0.00268 0.00169 0.00437 -1.27581 D18 0.96406 0.00003 0.00246 0.00201 0.00447 0.96853 D19 2.92726 0.00003 0.00214 0.00210 0.00424 2.93150 D20 -1.18757 -0.00001 -0.00125 -0.00097 -0.00222 -1.18979 D21 -0.66451 -0.00002 -0.00122 -0.00099 -0.00221 -0.66672 D22 1.11008 0.00000 -0.00044 -0.00055 -0.00100 1.10908 D23 1.63314 0.00000 -0.00041 -0.00058 -0.00099 1.63215 D24 3.07808 0.00000 -0.00014 -0.00030 -0.00043 3.07765 D25 -2.68204 0.00000 -0.00010 -0.00032 -0.00043 -2.68247 D26 -2.81794 0.00003 0.00263 0.00307 0.00570 -2.81224 D27 1.22191 0.00002 0.00235 0.00300 0.00535 1.22726 D28 -0.74194 0.00002 0.00236 0.00299 0.00535 -0.73659 D29 -0.01613 0.00004 0.00481 0.00416 0.00897 -0.00716 D30 -2.25947 0.00003 0.00453 0.00409 0.00863 -2.25084 D31 2.05986 0.00003 0.00454 0.00409 0.00863 2.06850 D32 1.26715 0.00000 0.00291 0.00210 0.00501 1.27216 D33 -0.97619 -0.00001 0.00263 0.00203 0.00466 -0.97153 D34 -2.94004 -0.00001 0.00265 0.00202 0.00466 -2.93538 D35 0.57948 -0.00003 -0.00059 -0.00127 -0.00186 0.57762 D36 -2.71054 -0.00002 -0.00225 -0.00113 -0.00339 -2.71393 D37 -2.91725 -0.00001 0.00166 -0.00002 0.00164 -2.91561 D38 0.07591 0.00000 0.00000 0.00011 0.00012 0.07603 D39 -1.10611 -0.00001 -0.00147 -0.00045 -0.00192 -1.10802 D40 -3.07792 0.00000 -0.00009 -0.00020 -0.00029 -3.07821 D41 1.53472 -0.00002 -0.00273 -0.00083 -0.00357 1.53115 D42 -2.61343 -0.00001 -0.00269 -0.00062 -0.00331 -2.61675 D43 -0.61303 -0.00002 -0.00272 -0.00075 -0.00347 -0.61650 D44 -0.72029 0.00000 -0.00254 -0.00088 -0.00342 -0.72371 D45 1.41474 0.00001 -0.00250 -0.00066 -0.00316 1.41158 D46 -2.86803 0.00000 -0.00253 -0.00079 -0.00332 -2.87135 D47 -2.68148 -0.00001 -0.00213 -0.00137 -0.00350 -2.68498 D48 -0.54644 0.00000 -0.00209 -0.00116 -0.00324 -0.54969 D49 1.45396 -0.00001 -0.00212 -0.00128 -0.00340 1.45057 D50 -1.52139 -0.00002 -0.00210 -0.00268 -0.00478 -1.52617 D51 2.62666 -0.00002 -0.00212 -0.00274 -0.00486 2.62180 D52 0.62659 -0.00002 -0.00195 -0.00300 -0.00495 0.62164 D53 0.73186 0.00000 -0.00201 -0.00230 -0.00431 0.72755 D54 -1.40327 0.00001 -0.00203 -0.00236 -0.00440 -1.40767 D55 2.87985 0.00000 -0.00187 -0.00262 -0.00449 2.87536 D56 2.69457 -0.00001 -0.00182 -0.00279 -0.00461 2.68996 D57 0.55943 -0.00001 -0.00185 -0.00285 -0.00469 0.55474 D58 -1.44063 -0.00002 -0.00168 -0.00311 -0.00479 -1.44542 D59 0.12070 -0.00005 -0.00341 -0.00250 -0.00591 0.11479 D60 -2.87476 -0.00005 -0.00178 -0.00262 -0.00440 -2.87917 D61 -0.58106 -0.00003 -0.00169 -0.00179 -0.00348 -0.58454 D62 -3.08114 -0.00003 -0.00230 -0.00165 -0.00395 -3.08508 D63 0.20659 -0.00003 -0.00068 -0.00176 -0.00244 0.20415 D64 2.50029 -0.00001 -0.00058 -0.00093 -0.00151 2.49878 D65 0.63494 0.00001 0.00127 0.00111 0.00238 0.63732 D66 2.51947 0.00000 0.00017 0.00037 0.00054 2.52001 Item Value Threshold Converged? Maximum Force 0.000106 0.000450 YES RMS Force 0.000025 0.000300 YES Maximum Displacement 0.015552 0.001800 NO RMS Displacement 0.003506 0.001200 NO Predicted change in Energy=-2.273168D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.106675 -1.357522 -0.428610 2 6 0 0.006600 -1.808635 0.229988 3 6 0 -0.197613 1.791272 0.272698 4 6 0 1.379926 -1.215105 0.309899 5 6 0 1.235024 1.357864 0.336496 6 6 0 1.581106 0.094844 -0.457895 7 1 0 -1.831961 -2.159321 -0.677515 8 1 0 1.734510 -1.119863 1.356080 9 1 0 1.602665 1.283251 1.379769 10 1 0 0.020936 -2.866438 0.494313 11 1 0 -0.304263 2.836193 0.565592 12 1 0 2.074736 -1.969195 -0.133127 13 1 0 1.836436 2.194968 -0.093703 14 1 0 2.634399 0.157537 -0.792643 15 1 0 0.976764 0.070653 -1.392170 16 6 0 -1.618975 -0.083393 -0.738214 17 1 0 -2.530780 -0.128008 -1.340759 18 6 0 -1.253893 1.232520 -0.397770 19 1 0 -2.066806 1.952272 -0.626023 20 3 0 -0.639795 -0.053636 1.669425 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.369903 0.000000 3 C 3.351586 3.605947 0.000000 4 C 2.597858 1.498229 3.395337 0.000000 5 C 3.666370 3.398100 1.498120 2.577183 0.000000 6 C 3.055224 2.564271 2.564268 1.531649 1.531681 7 H 1.109448 2.080108 4.379633 3.490380 4.775480 8 H 3.363619 2.174435 3.658076 1.108736 2.725466 9 H 4.193381 3.664585 2.173636 2.726906 1.108668 10 H 2.097647 1.090423 4.668098 2.146570 4.398141 11 H 4.384011 4.667300 1.090423 4.394871 2.146474 12 H 3.253126 2.105901 4.412411 1.116998 3.463377 13 H 4.625392 4.413832 2.105843 3.464086 1.116921 14 H 4.052600 3.437577 3.438653 2.161816 2.161941 15 H 2.703489 2.665396 2.666735 2.170887 2.170690 16 C 1.407732 2.560540 2.560582 3.372346 3.373060 17 H 2.090884 3.424915 3.424988 4.381789 4.382041 18 C 2.594406 3.351350 1.370203 3.664515 2.597993 19 H 3.451892 4.379062 2.080265 4.773697 3.490250 20 Li 2.513931 2.360048 2.355855 2.697516 2.698884 6 7 8 9 10 6 C 0.000000 7 H 4.096159 0.000000 8 H 2.188505 4.235056 0.000000 9 H 2.188557 5.280188 2.406845 0.000000 10 H 3.479946 2.303568 2.594128 4.528335 0.000000 11 H 3.480967 5.369762 4.520161 2.590539 5.712341 12 H 2.146952 3.949023 1.747815 3.618026 2.327406 13 H 2.146706 5.723444 3.619443 1.748427 5.409217 14 H 1.106984 5.032838 2.656796 2.655387 4.198913 15 H 1.112962 3.656837 3.089398 3.089626 3.619244 16 C 3.217276 2.087708 4.087322 4.090542 3.457422 17 H 4.211498 2.248215 5.142900 5.145706 4.168662 18 C 3.055346 3.452102 4.188108 3.364839 4.384343 19 H 4.097019 4.118616 5.274158 4.235069 5.369710 20 Li 3.078950 3.370949 2.621517 2.626746 3.119184 11 12 13 14 15 11 H 0.000000 12 H 5.407366 0.000000 13 H 2.329900 4.171162 0.000000 14 H 4.201873 2.295904 2.297039 0.000000 15 H 3.622441 2.636609 2.633964 1.764861 0.000000 16 C 3.457219 4.191166 4.188817 4.260540 2.681278 17 H 4.168698 5.104813 5.101367 5.202023 3.513542 18 C 2.098006 4.626099 3.250984 4.053435 2.704552 19 H 2.303870 5.724789 3.946842 5.034895 3.659343 20 Li 3.111614 3.779846 3.781079 4.102039 3.464401 16 17 18 19 20 16 C 0.000000 17 H 1.093819 0.000000 18 C 1.407414 2.090623 0.000000 19 H 2.087360 2.248040 1.109490 0.000000 20 Li 2.599308 3.555638 2.510897 3.365873 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 -1.302463 1.268845 -0.135759 2 6 0 -1.803719 0.069484 0.296572 3 6 0 1.802203 0.082756 0.297107 4 6 0 -1.282865 -1.319444 0.086147 5 6 0 1.294299 -1.310200 0.082470 6 6 0 0.004928 -1.426470 -0.736096 7 1 0 -2.067727 2.068105 -0.215933 8 1 0 -1.193544 -1.881591 1.037624 9 1 0 1.213289 -1.876141 1.032361 10 1 0 -2.857426 0.054539 0.576752 11 1 0 2.854871 0.076502 0.581489 12 1 0 -2.078174 -1.872739 -0.469760 13 1 0 2.092934 -1.853345 -0.478500 14 1 0 0.007536 -2.392624 -1.276423 15 1 0 0.001181 -0.646021 -1.529550 16 6 0 -0.006922 1.769364 -0.365463 17 1 0 -0.010638 2.784847 -0.771937 18 6 0 1.291925 1.278657 -0.135206 19 1 0 2.050856 2.084288 -0.212344 20 3 0 0.000843 0.325412 1.795865 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2834741 2.1392169 1.3478987 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 217.0671896550 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 47 RedAO= F EigKep= 0.00D+00 NBF= 47 NBsUse= 47 1.00D-04 EigRej= 0.00D+00 NBFU= 47 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ksg115\Desktop\Y3 Comp Lab\further work\oct-li reactants pm6 opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000146 0.000067 0.000658 Ang= 0.08 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=903873. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.370966613068E-01 A.U. after 11 cycles NFock= 10 Conv=0.76D-08 -V/T= 1.0013 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 0.000052819 0.000042062 0.000003895 2 6 0.000022815 -0.000005956 -0.000031162 3 6 -0.000116337 0.000063313 0.000050275 4 6 -0.000002084 -0.000005548 0.000067218 5 6 -0.000034105 -0.000095104 -0.000013087 6 6 -0.000019264 0.000004553 -0.000058548 7 1 -0.000024500 0.000001430 -0.000006969 8 1 -0.000019802 0.000003401 0.000033653 9 1 0.000043708 -0.000017409 0.000041558 10 1 0.000004996 -0.000038182 0.000009493 11 1 0.000020472 0.000066279 -0.000104395 12 1 0.000026512 -0.000021397 -0.000030942 13 1 0.000051854 0.000065920 -0.000000263 14 1 -0.000000014 0.000011655 -0.000006975 15 1 -0.000015934 -0.000010535 -0.000014784 16 6 0.000043357 -0.000016215 0.000046039 17 1 -0.000028441 -0.000015631 -0.000001188 18 6 -0.000011958 0.000046622 0.000097731 19 1 0.000014502 0.000035078 -0.000079231 20 3 -0.000008596 -0.000114335 -0.000002317 ------------------------------------------------------------------- Cartesian Forces: Max 0.000116337 RMS 0.000044028 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000083233 RMS 0.000024680 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= -2.88D-06 DEPred=-2.27D-06 R= 1.27D+00 TightC=F SS= 1.41D+00 RLast= 3.15D-02 DXNew= 5.0454D-01 9.4351D-02 Trust test= 1.27D+00 RLast= 3.15D-02 DXMaxT set to 3.00D-01 ITU= 1 1 0 Eigenvalues --- 0.00274 0.00821 0.01701 0.01990 0.02156 Eigenvalues --- 0.02296 0.02452 0.02679 0.03417 0.03494 Eigenvalues --- 0.03984 0.04198 0.04472 0.04683 0.04826 Eigenvalues --- 0.05287 0.05582 0.05966 0.06653 0.07265 Eigenvalues --- 0.07501 0.08044 0.08704 0.08891 0.09019 Eigenvalues --- 0.09252 0.09842 0.12682 0.13931 0.15897 Eigenvalues --- 0.16009 0.16185 0.17147 0.19328 0.20883 Eigenvalues --- 0.27019 0.28153 0.31475 0.31947 0.32195 Eigenvalues --- 0.32289 0.32507 0.32655 0.32663 0.32727 Eigenvalues --- 0.32923 0.34272 0.34527 0.34771 0.37245 Eigenvalues --- 0.39201 0.43061 0.46811 0.48240 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 1 RFO step: Lambda=-2.40910063D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.47449 -0.71061 0.23611 Iteration 1 RMS(Cart)= 0.00191759 RMS(Int)= 0.00000238 Iteration 2 RMS(Cart)= 0.00000275 RMS(Int)= 0.00000133 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000133 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58874 -0.00001 -0.00013 -0.00002 -0.00015 2.58859 R2 2.09655 0.00002 -0.00002 0.00005 0.00004 2.09659 R3 2.66023 0.00000 0.00012 -0.00001 0.00011 2.66034 R4 2.83124 -0.00002 -0.00022 0.00020 -0.00001 2.83123 R5 2.06060 0.00004 0.00004 0.00013 0.00017 2.06077 R6 4.45984 -0.00001 0.00136 0.00034 0.00170 4.46154 R7 2.83104 0.00007 0.00012 -0.00022 -0.00011 2.83093 R8 2.06060 0.00003 -0.00003 0.00001 -0.00002 2.06058 R9 2.58931 -0.00006 -0.00003 -0.00009 -0.00012 2.58919 R10 4.45192 0.00008 0.00075 0.00170 0.00245 4.45437 R11 2.89440 0.00004 -0.00015 0.00019 0.00005 2.89444 R12 2.09521 0.00003 0.00002 0.00005 0.00007 2.09528 R13 2.11082 0.00004 -0.00002 0.00017 0.00015 2.11097 R14 2.89446 0.00003 0.00012 -0.00016 -0.00004 2.89442 R15 2.09508 0.00005 -0.00005 0.00005 0.00001 2.09508 R16 2.11067 0.00008 -0.00008 0.00009 0.00001 2.11068 R17 2.09190 0.00000 0.00002 -0.00002 0.00001 2.09191 R18 2.10319 0.00002 0.00001 0.00006 0.00007 2.10326 R19 2.06702 0.00003 -0.00002 0.00005 0.00003 2.06704 R20 2.65963 0.00002 0.00000 0.00001 0.00000 2.65963 R21 2.09663 0.00003 0.00001 0.00005 0.00006 2.09669 R22 4.74491 0.00002 -0.00008 0.00017 0.00010 4.74501 A1 1.98356 0.00001 -0.00006 0.00008 0.00002 1.98358 A2 2.34553 0.00002 0.00010 0.00012 0.00022 2.34576 A3 1.94643 -0.00003 -0.00003 -0.00019 -0.00022 1.94621 A4 2.26543 -0.00002 0.00037 -0.00004 0.00032 2.26575 A5 2.03384 0.00002 -0.00003 0.00005 0.00002 2.03386 A6 1.39567 -0.00004 -0.00092 -0.00063 -0.00155 1.39412 A7 1.93834 0.00000 -0.00022 0.00013 -0.00009 1.93825 A8 1.49466 0.00002 0.00061 0.00021 0.00082 1.49547 A9 2.18601 0.00001 0.00018 0.00004 0.00023 2.18624 A10 1.93834 0.00002 0.00013 -0.00002 0.00012 1.93845 A11 2.26538 -0.00003 0.00030 -0.00010 0.00020 2.26557 A12 1.49842 -0.00002 -0.00119 -0.00054 -0.00172 1.49670 A13 2.03399 0.00000 -0.00010 0.00005 -0.00005 2.03394 A14 2.18075 0.00006 0.00079 0.00146 0.00224 2.18299 A15 2.01803 -0.00002 0.00035 -0.00018 0.00016 2.01819 A16 1.95790 -0.00001 -0.00024 -0.00015 -0.00040 1.95750 A17 1.85623 0.00001 -0.00017 0.00023 0.00005 1.85629 A18 1.93642 0.00002 0.00000 0.00005 0.00005 1.93647 A19 1.87220 -0.00001 -0.00009 -0.00006 -0.00016 1.87204 A20 1.80627 0.00001 0.00014 0.00018 0.00032 1.80659 A21 2.01811 0.00001 -0.00041 -0.00013 -0.00054 2.01757 A22 1.95698 0.00003 0.00031 0.00019 0.00050 1.95748 A23 1.85635 -0.00002 0.00017 -0.00005 0.00012 1.85648 A24 1.93652 -0.00002 0.00013 -0.00003 0.00011 1.93663 A25 1.87192 0.00000 0.00001 0.00015 0.00016 1.87208 A26 1.80733 -0.00001 -0.00021 -0.00015 -0.00036 1.80696 A27 1.99937 0.00000 0.00018 -0.00021 -0.00003 1.99934 A28 1.90181 0.00000 -0.00010 0.00015 0.00005 1.90186 A29 1.90804 0.00000 -0.00016 0.00014 -0.00002 1.90802 A30 1.90194 -0.00002 0.00005 -0.00015 -0.00010 1.90184 A31 1.90774 0.00001 -0.00004 0.00009 0.00005 1.90779 A32 1.83802 0.00000 0.00006 0.00001 0.00007 1.83808 A33 1.96882 -0.00003 -0.00011 -0.00021 -0.00031 1.96851 A34 2.34431 0.00004 0.00021 0.00026 0.00047 2.34477 A35 1.96885 0.00000 -0.00007 -0.00004 -0.00011 1.96874 A36 2.34564 -0.00002 0.00015 0.00010 0.00025 2.34589 A37 1.98335 0.00000 -0.00015 -0.00003 -0.00018 1.98318 A38 1.94628 0.00003 -0.00005 0.00000 -0.00004 1.94624 A39 1.35273 -0.00005 -0.00072 -0.00069 -0.00141 1.35133 A40 2.31974 0.00005 0.00062 0.00093 0.00155 2.32129 A41 1.74095 0.00002 -0.00016 -0.00010 -0.00026 1.74069 A42 1.51653 0.00003 -0.00008 0.00010 0.00002 1.51654 D1 2.71513 0.00001 0.00073 0.00055 0.00128 2.71641 D2 -0.07449 0.00000 0.00034 0.00003 0.00037 -0.07412 D3 -2.24784 0.00000 0.00058 0.00028 0.00086 -2.24697 D4 -0.57405 0.00000 0.00085 0.00062 0.00146 -0.57259 D5 2.91952 -0.00001 0.00045 0.00010 0.00056 2.92007 D6 0.74617 0.00000 0.00070 0.00035 0.00105 0.74722 D7 3.08545 0.00000 -0.00031 0.00000 -0.00032 3.08513 D8 -0.11442 0.00000 0.00042 0.00048 0.00090 -0.11352 D9 -0.20145 0.00000 -0.00020 0.00008 -0.00012 -0.20158 D10 2.88186 0.00000 0.00053 0.00056 0.00110 2.88296 D11 -0.00028 -0.00002 0.00079 -0.00041 0.00038 0.00010 D12 2.24405 -0.00002 0.00087 -0.00064 0.00023 2.24428 D13 -2.07616 -0.00001 0.00082 -0.00038 0.00044 -2.07572 D14 2.80445 -0.00001 0.00118 0.00008 0.00126 2.80571 D15 -1.23440 0.00000 0.00127 -0.00016 0.00111 -1.23329 D16 0.72857 0.00001 0.00122 0.00011 0.00132 0.72990 D17 -1.27581 0.00000 0.00160 0.00024 0.00183 -1.27397 D18 0.96853 0.00001 0.00169 0.00000 0.00168 0.97021 D19 2.93150 0.00002 0.00163 0.00027 0.00190 2.93340 D20 -1.18979 0.00002 -0.00083 -0.00043 -0.00126 -1.19106 D21 -0.66672 0.00000 -0.00083 -0.00046 -0.00129 -0.66802 D22 1.10908 0.00000 -0.00039 -0.00038 -0.00077 1.10831 D23 1.63215 -0.00001 -0.00040 -0.00041 -0.00081 1.63134 D24 3.07765 0.00001 -0.00018 -0.00006 -0.00024 3.07741 D25 -2.68247 0.00000 -0.00018 -0.00009 -0.00027 -2.68274 D26 -2.81224 0.00004 0.00224 0.00210 0.00433 -2.80791 D27 1.22726 0.00004 0.00212 0.00207 0.00419 1.23145 D28 -0.73659 0.00004 0.00212 0.00218 0.00430 -0.73228 D29 -0.00716 0.00001 0.00341 0.00187 0.00528 -0.00188 D30 -2.25084 0.00000 0.00329 0.00184 0.00514 -2.24571 D31 2.06850 0.00001 0.00329 0.00196 0.00525 2.07375 D32 1.27216 -0.00002 0.00186 0.00074 0.00260 1.27476 D33 -0.97153 -0.00003 0.00175 0.00071 0.00246 -0.96907 D34 -2.93538 -0.00002 0.00174 0.00083 0.00257 -2.93280 D35 0.57762 -0.00001 -0.00078 -0.00065 -0.00143 0.57618 D36 -2.71393 0.00003 -0.00121 0.00003 -0.00118 -2.71511 D37 -2.91561 -0.00004 0.00048 -0.00090 -0.00042 -2.91603 D38 0.07603 0.00000 0.00005 -0.00022 -0.00016 0.07587 D39 -1.10802 0.00003 -0.00065 0.00011 -0.00054 -1.10856 D40 -3.07821 0.00001 -0.00012 0.00021 0.00009 -3.07812 D41 1.53115 0.00002 -0.00121 0.00028 -0.00093 1.53021 D42 -2.61675 0.00000 -0.00110 0.00005 -0.00105 -2.61780 D43 -0.61650 0.00000 -0.00116 0.00021 -0.00096 -0.61745 D44 -0.72371 0.00002 -0.00117 0.00061 -0.00056 -0.72427 D45 1.41158 0.00001 -0.00106 0.00038 -0.00068 1.41090 D46 -2.87135 0.00001 -0.00113 0.00054 -0.00059 -2.87194 D47 -2.68498 0.00001 -0.00128 0.00041 -0.00088 -2.68585 D48 -0.54969 -0.00001 -0.00117 0.00017 -0.00100 -0.55068 D49 1.45057 -0.00001 -0.00124 0.00034 -0.00090 1.44967 D50 -1.52617 -0.00003 -0.00190 -0.00147 -0.00336 -1.52953 D51 2.62180 -0.00002 -0.00193 -0.00140 -0.00333 2.61847 D52 0.62164 -0.00002 -0.00201 -0.00137 -0.00338 0.61826 D53 0.72755 0.00000 -0.00169 -0.00133 -0.00302 0.72453 D54 -1.40767 0.00001 -0.00173 -0.00126 -0.00299 -1.41066 D55 2.87536 0.00001 -0.00180 -0.00124 -0.00304 2.87232 D56 2.68996 -0.00002 -0.00187 -0.00144 -0.00331 2.68665 D57 0.55474 -0.00001 -0.00190 -0.00137 -0.00327 0.55147 D58 -1.44542 -0.00001 -0.00197 -0.00135 -0.00332 -1.44874 D59 0.11479 -0.00001 -0.00220 -0.00101 -0.00321 0.11157 D60 -2.87917 -0.00005 -0.00177 -0.00168 -0.00345 -2.88262 D61 -0.58454 -0.00001 -0.00135 -0.00090 -0.00225 -0.58679 D62 -3.08508 0.00000 -0.00147 -0.00053 -0.00200 -3.08708 D63 0.20415 -0.00004 -0.00104 -0.00120 -0.00224 0.20191 D64 2.49878 0.00000 -0.00061 -0.00042 -0.00104 2.49774 D65 0.63732 -0.00001 0.00090 0.00057 0.00148 0.63879 D66 2.52001 -0.00001 0.00023 0.00002 0.00024 2.52025 Item Value Threshold Converged? Maximum Force 0.000083 0.000450 YES RMS Force 0.000025 0.000300 YES Maximum Displacement 0.008941 0.001800 NO RMS Displacement 0.001918 0.001200 NO Predicted change in Energy=-7.434060D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.106900 -1.357777 -0.427298 2 6 0 0.007208 -1.808962 0.229677 3 6 0 -0.197430 1.792216 0.270981 4 6 0 1.380566 -1.215408 0.308716 5 6 0 1.234585 1.357445 0.338079 6 6 0 1.581013 0.095456 -0.457755 7 1 0 -1.832832 -2.159448 -0.674811 8 1 0 1.735890 -1.121351 1.354792 9 1 0 1.599751 1.280679 1.382067 10 1 0 0.021830 -2.866840 0.494052 11 1 0 -0.303543 2.837937 0.561167 12 1 0 2.075030 -1.968925 -0.136029 13 1 0 1.838065 2.194679 -0.088972 14 1 0 2.634223 0.159052 -0.792611 15 1 0 0.976446 0.071963 -1.391945 16 6 0 -1.619487 -0.083684 -0.736851 17 1 0 -2.532098 -0.128829 -1.338161 18 6 0 -1.253575 1.232639 -0.398882 19 1 0 -2.065748 1.952575 -0.629332 20 3 0 -0.640652 -0.053157 1.668947 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.369825 0.000000 3 C 3.352190 3.607224 0.000000 4 C 2.597975 1.498221 3.396660 0.000000 5 C 3.666167 3.397696 1.498064 2.577159 0.000000 6 C 3.055763 2.564417 2.563769 1.531673 1.531659 7 H 1.109467 2.080068 4.380035 3.490625 4.775304 8 H 3.363510 2.174175 3.660772 1.108773 2.725701 9 H 4.190609 3.661977 2.173947 2.725908 1.108671 10 H 2.097663 1.090511 4.669544 2.146565 4.397691 11 H 4.384799 4.669060 1.090413 4.396540 2.146500 12 H 3.253155 2.105996 4.413153 1.117079 3.463505 13 H 4.626794 4.413923 2.105892 3.463547 1.116925 14 H 4.053421 3.437930 3.437544 2.161878 2.161849 15 H 2.704631 2.665888 2.665066 2.170918 2.170733 16 C 1.407793 2.560644 2.560658 3.372585 3.373137 17 H 2.090735 3.424768 3.424970 4.381985 4.382543 18 C 2.594721 3.352014 1.370140 3.665014 2.598005 19 H 3.452338 4.379978 2.080117 4.774215 3.490309 20 Li 2.512700 2.360947 2.357150 2.699329 2.697688 6 7 8 9 10 6 C 0.000000 7 H 4.097077 0.000000 8 H 2.188592 4.234703 0.000000 9 H 2.188619 5.277106 2.406040 0.000000 10 H 3.480257 2.303566 2.593377 4.525518 0.000000 11 H 3.480080 5.370310 4.523836 2.592577 5.714443 12 H 2.146912 3.949427 1.748126 3.618071 2.327850 13 H 2.146815 5.725130 3.618142 1.748184 5.409030 14 H 1.106989 5.034272 2.656647 2.656578 4.199538 15 H 1.112998 3.658622 3.089550 3.089442 3.620061 16 C 3.217637 2.087621 4.087821 4.088373 3.457601 17 H 4.212255 2.247759 5.143230 5.143785 4.168484 18 C 3.054757 3.452236 4.189695 3.363861 4.385171 19 H 4.095997 4.118866 5.276194 4.234744 5.370916 20 Li 3.079081 3.369118 2.624440 2.623132 3.120268 11 12 13 14 15 11 H 0.000000 12 H 5.408292 0.000000 13 H 2.328722 4.170608 0.000000 14 H 4.199953 2.296102 2.296247 0.000000 15 H 3.619894 2.636179 2.635536 1.764939 0.000000 16 C 3.457229 4.191012 4.191104 4.260995 2.681836 17 H 4.168405 5.104577 5.104653 5.203015 3.514696 18 C 2.097912 4.625875 3.252660 4.052479 2.703024 19 H 2.303589 5.724295 3.948463 5.033201 3.656942 20 Li 3.114361 3.781935 3.779825 4.102329 3.464061 16 17 18 19 20 16 C 0.000000 17 H 1.093833 0.000000 18 C 1.407417 2.090565 0.000000 19 H 2.087357 2.247702 1.109522 0.000000 20 Li 2.597482 3.553307 2.510949 3.366889 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 -1.301146 1.270369 -0.134954 2 6 0 -1.804086 0.071215 0.295744 3 6 0 1.803126 0.080766 0.295770 4 6 0 -1.284850 -1.318240 0.084848 5 6 0 1.292300 -1.311603 0.084678 6 6 0 0.003967 -1.426577 -0.735662 7 1 0 -2.065248 2.070883 -0.213967 8 1 0 -1.197647 -1.880950 1.036231 9 1 0 1.208385 -1.874873 1.035908 10 1 0 -2.857962 0.057311 0.575684 11 1 0 2.856458 0.073275 0.577613 12 1 0 -2.080131 -1.870028 -0.472757 13 1 0 2.090460 -1.858485 -0.473337 14 1 0 0.006436 -2.392782 -1.275908 15 1 0 0.002052 -0.646113 -1.529157 16 6 0 -0.004970 1.769551 -0.364356 17 1 0 -0.007839 2.785524 -0.769646 18 6 0 1.293566 1.276985 -0.136310 19 1 0 2.053604 2.081393 -0.215738 20 3 0 0.001329 0.326683 1.795506 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2837278 2.1389885 1.3475515 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 217.0635706984 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 47 RedAO= F EigKep= 0.00D+00 NBF= 47 NBsUse= 47 1.00D-04 EigRej= 0.00D+00 NBFU= 47 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ksg115\Desktop\Y3 Comp Lab\further work\oct-li reactants pm6 opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000070 0.000077 0.000580 Ang= 0.07 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=903873. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.370954720664E-01 A.U. after 11 cycles NFock= 10 Conv=0.38D-08 -V/T= 1.0013 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 0.000034488 0.000042877 -0.000015485 2 6 0.000036456 -0.000023652 0.000000626 3 6 -0.000122967 0.000059363 0.000088173 4 6 -0.000014405 -0.000003290 0.000057833 5 6 -0.000011682 -0.000071774 -0.000014417 6 6 -0.000000460 -0.000030197 -0.000062308 7 1 -0.000012446 -0.000006852 -0.000010004 8 1 -0.000017161 0.000008488 0.000006042 9 1 0.000036695 -0.000008372 0.000045411 10 1 0.000005865 -0.000002842 -0.000006108 11 1 0.000018642 0.000061703 -0.000093820 12 1 -0.000001560 -0.000000413 0.000002534 13 1 0.000046661 0.000057828 -0.000008710 14 1 -0.000004457 -0.000006644 -0.000014227 15 1 0.000000461 -0.000016258 -0.000003113 16 6 0.000039514 -0.000041990 0.000039182 17 1 -0.000027119 -0.000006719 -0.000006017 18 6 -0.000029207 0.000078934 0.000077725 19 1 0.000009742 0.000018097 -0.000059679 20 3 0.000012940 -0.000108286 -0.000023640 ------------------------------------------------------------------- Cartesian Forces: Max 0.000122967 RMS 0.000041640 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000091961 RMS 0.000022588 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= -1.19D-06 DEPred=-7.43D-07 R= 1.60D+00 TightC=F SS= 1.41D+00 RLast= 1.88D-02 DXNew= 5.0454D-01 5.6444D-02 Trust test= 1.60D+00 RLast= 1.88D-02 DXMaxT set to 3.00D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00207 0.00839 0.01572 0.01991 0.02157 Eigenvalues --- 0.02310 0.02461 0.02688 0.03391 0.03494 Eigenvalues --- 0.04056 0.04190 0.04476 0.04662 0.04791 Eigenvalues --- 0.05247 0.05311 0.05816 0.06517 0.07257 Eigenvalues --- 0.07569 0.07990 0.08771 0.08884 0.09011 Eigenvalues --- 0.09244 0.09819 0.12629 0.13824 0.15900 Eigenvalues --- 0.16008 0.16191 0.16784 0.19350 0.20823 Eigenvalues --- 0.26910 0.28214 0.31469 0.31974 0.32202 Eigenvalues --- 0.32316 0.32521 0.32655 0.32660 0.32804 Eigenvalues --- 0.32927 0.34275 0.34532 0.34866 0.37015 Eigenvalues --- 0.39150 0.43121 0.46403 0.48233 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 1 RFO step: Lambda=-1.99820336D-07. DidBck=F Rises=F RFO-DIIS coefs: 2.27540 -1.32137 -0.48234 0.52831 Iteration 1 RMS(Cart)= 0.00184155 RMS(Int)= 0.00000243 Iteration 2 RMS(Cart)= 0.00000273 RMS(Int)= 0.00000117 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000117 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58859 0.00000 -0.00011 0.00000 -0.00011 2.58848 R2 2.09659 0.00002 0.00007 0.00003 0.00009 2.09668 R3 2.66034 0.00000 0.00013 -0.00002 0.00011 2.66045 R4 2.83123 -0.00004 -0.00012 -0.00004 -0.00016 2.83107 R5 2.06077 0.00000 0.00022 -0.00013 0.00008 2.06085 R6 4.46154 -0.00003 0.00146 -0.00044 0.00102 4.46256 R7 2.83093 0.00009 0.00012 0.00002 0.00014 2.83107 R8 2.06058 0.00003 0.00007 -0.00003 0.00004 2.06062 R9 2.58919 -0.00003 -0.00017 0.00004 -0.00013 2.58906 R10 4.45437 0.00006 0.00315 0.00093 0.00409 4.45845 R11 2.89444 0.00001 0.00010 -0.00013 -0.00003 2.89441 R12 2.09528 0.00000 0.00012 -0.00013 -0.00001 2.09526 R13 2.11097 0.00000 0.00022 -0.00017 0.00004 2.11102 R14 2.89442 0.00006 0.00001 0.00017 0.00019 2.89460 R15 2.09508 0.00006 0.00015 0.00000 0.00015 2.09523 R16 2.11068 0.00007 0.00021 -0.00003 0.00018 2.11086 R17 2.09191 0.00000 0.00002 -0.00003 -0.00002 2.09189 R18 2.10326 0.00000 0.00011 -0.00008 0.00002 2.10328 R19 2.06704 0.00003 0.00008 0.00003 0.00011 2.06715 R20 2.65963 0.00004 0.00007 0.00007 0.00013 2.65976 R21 2.09669 0.00002 0.00012 -0.00005 0.00007 2.09676 R22 4.74501 0.00002 0.00034 -0.00009 0.00024 4.74525 A1 1.98358 0.00000 0.00005 -0.00010 -0.00005 1.98353 A2 2.34576 0.00001 0.00028 0.00006 0.00034 2.34609 A3 1.94621 -0.00001 -0.00032 0.00005 -0.00028 1.94593 A4 2.26575 -0.00001 0.00008 0.00018 0.00027 2.26602 A5 2.03386 0.00002 0.00015 -0.00005 0.00010 2.03397 A6 1.39412 -0.00002 -0.00142 -0.00026 -0.00168 1.39244 A7 1.93825 -0.00001 -0.00001 0.00000 -0.00002 1.93823 A8 1.49547 0.00001 0.00070 -0.00019 0.00051 1.49598 A9 2.18624 0.00000 0.00017 0.00019 0.00037 2.18661 A10 1.93845 0.00002 0.00022 -0.00010 0.00013 1.93858 A11 2.26557 -0.00003 -0.00010 0.00010 0.00000 2.26557 A12 1.49670 -0.00003 -0.00139 -0.00039 -0.00178 1.49492 A13 2.03394 0.00000 -0.00007 -0.00002 -0.00009 2.03385 A14 2.18299 0.00006 0.00260 0.00104 0.00364 2.18663 A15 2.01819 -0.00001 -0.00020 0.00005 -0.00014 2.01805 A16 1.95750 0.00000 -0.00032 0.00002 -0.00030 1.95720 A17 1.85629 0.00000 0.00006 0.00005 0.00012 1.85640 A18 1.93647 0.00002 0.00026 -0.00016 0.00010 1.93657 A19 1.87204 -0.00001 -0.00018 0.00011 -0.00007 1.87197 A20 1.80659 0.00000 0.00045 -0.00008 0.00037 1.80696 A21 2.01757 0.00002 -0.00050 0.00019 -0.00031 2.01726 A22 1.95748 0.00001 0.00061 -0.00016 0.00045 1.95793 A23 1.85648 -0.00001 0.00015 -0.00003 0.00012 1.85660 A24 1.93663 -0.00002 -0.00004 0.00003 -0.00002 1.93661 A25 1.87208 0.00000 0.00022 0.00003 0.00025 1.87233 A26 1.80696 -0.00001 -0.00044 -0.00009 -0.00053 1.80644 A27 1.99934 -0.00001 -0.00018 -0.00020 -0.00038 1.99896 A28 1.90186 0.00000 0.00012 -0.00003 0.00008 1.90194 A29 1.90802 -0.00001 -0.00004 -0.00003 -0.00007 1.90795 A30 1.90184 0.00000 -0.00011 0.00025 0.00015 1.90198 A31 1.90779 0.00002 0.00016 0.00016 0.00032 1.90810 A32 1.83808 -0.00001 0.00009 -0.00015 -0.00006 1.83802 A33 1.96851 -0.00002 -0.00039 -0.00001 -0.00040 1.96811 A34 2.34477 0.00003 0.00052 0.00016 0.00068 2.34545 A35 1.96874 -0.00001 -0.00009 -0.00013 -0.00021 1.96853 A36 2.34589 -0.00002 0.00019 0.00000 0.00019 2.34608 A37 1.98318 0.00000 -0.00015 0.00013 -0.00002 1.98316 A38 1.94624 0.00002 0.00007 -0.00011 -0.00004 1.94620 A39 1.35133 -0.00004 -0.00139 -0.00050 -0.00190 1.34943 A40 2.32129 0.00005 0.00177 0.00043 0.00220 2.32349 A41 1.74069 0.00003 -0.00029 0.00009 -0.00020 1.74049 A42 1.51654 0.00004 0.00010 0.00022 0.00032 1.51686 D1 2.71641 0.00000 0.00119 0.00034 0.00154 2.71795 D2 -0.07412 -0.00001 0.00035 -0.00014 0.00021 -0.07390 D3 -2.24697 0.00000 0.00082 -0.00023 0.00060 -2.24638 D4 -0.57259 -0.00001 0.00120 0.00038 0.00158 -0.57100 D5 2.92007 -0.00001 0.00036 -0.00010 0.00026 2.92033 D6 0.74722 -0.00001 0.00083 -0.00018 0.00065 0.74786 D7 3.08513 0.00000 -0.00007 0.00026 0.00019 3.08532 D8 -0.11352 0.00001 0.00096 0.00082 0.00178 -0.11174 D9 -0.20158 0.00000 -0.00004 0.00030 0.00026 -0.20132 D10 2.88296 0.00000 0.00099 0.00085 0.00184 2.88480 D11 0.00010 -0.00003 -0.00023 -0.00093 -0.00116 -0.00107 D12 2.24428 -0.00002 -0.00034 -0.00109 -0.00143 2.24285 D13 -2.07572 -0.00001 0.00007 -0.00114 -0.00107 -2.07679 D14 2.80571 -0.00002 0.00060 -0.00047 0.00012 2.80583 D15 -1.23329 -0.00001 0.00049 -0.00063 -0.00014 -1.23343 D16 0.72990 0.00000 0.00090 -0.00068 0.00021 0.73011 D17 -1.27397 -0.00001 0.00108 -0.00034 0.00073 -1.27324 D18 0.97021 0.00000 0.00097 -0.00050 0.00047 0.97068 D19 2.93340 0.00000 0.00138 -0.00055 0.00083 2.93422 D20 -1.19106 0.00001 -0.00101 -0.00020 -0.00121 -1.19227 D21 -0.66802 0.00001 -0.00106 -0.00016 -0.00123 -0.66924 D22 1.10831 0.00001 -0.00077 0.00011 -0.00065 1.10765 D23 1.63134 0.00000 -0.00082 0.00015 -0.00067 1.63068 D24 3.07741 0.00001 -0.00023 0.00002 -0.00022 3.07719 D25 -2.68274 0.00000 -0.00029 0.00006 -0.00023 -2.68297 D26 -2.80791 0.00003 0.00422 0.00099 0.00522 -2.80269 D27 1.23145 0.00003 0.00417 0.00093 0.00510 1.23655 D28 -0.73228 0.00004 0.00431 0.00113 0.00544 -0.72685 D29 -0.00188 0.00000 0.00442 0.00093 0.00535 0.00347 D30 -2.24571 0.00000 0.00436 0.00087 0.00523 -2.24048 D31 2.07375 0.00000 0.00450 0.00107 0.00557 2.07931 D32 1.27476 -0.00003 0.00193 0.00005 0.00198 1.27674 D33 -0.96907 -0.00003 0.00188 -0.00001 0.00187 -0.96720 D34 -2.93280 -0.00002 0.00202 0.00018 0.00220 -2.93060 D35 0.57618 -0.00001 -0.00151 -0.00056 -0.00207 0.57412 D36 -2.71511 0.00002 -0.00046 -0.00037 -0.00082 -2.71593 D37 -2.91603 -0.00004 -0.00126 -0.00063 -0.00190 -2.91792 D38 0.07587 -0.00001 -0.00022 -0.00044 -0.00065 0.07521 D39 -1.10856 0.00004 -0.00002 -0.00004 -0.00006 -1.10862 D40 -3.07812 0.00001 0.00016 0.00014 0.00030 -3.07781 D41 1.53021 0.00002 0.00005 0.00016 0.00022 1.53043 D42 -2.61780 0.00002 -0.00013 0.00033 0.00020 -2.61760 D43 -0.61745 0.00001 0.00002 0.00012 0.00013 -0.61732 D44 -0.72427 0.00002 0.00044 0.00023 0.00068 -0.72359 D45 1.41090 0.00001 0.00026 0.00040 0.00066 1.41156 D46 -2.87194 0.00000 0.00041 0.00019 0.00059 -2.87134 D47 -2.68585 0.00001 -0.00012 0.00034 0.00023 -2.68562 D48 -0.55068 0.00000 -0.00030 0.00051 0.00021 -0.55047 D49 1.44967 -0.00001 -0.00015 0.00030 0.00014 1.44981 D50 -1.52953 -0.00001 -0.00324 -0.00020 -0.00344 -1.53297 D51 2.61847 -0.00001 -0.00318 -0.00021 -0.00339 2.61508 D52 0.61826 -0.00001 -0.00331 -0.00026 -0.00357 0.61469 D53 0.72453 0.00000 -0.00286 -0.00023 -0.00309 0.72144 D54 -1.41066 0.00001 -0.00280 -0.00024 -0.00305 -1.41370 D55 2.87232 0.00000 -0.00293 -0.00029 -0.00322 2.86910 D56 2.68665 -0.00001 -0.00328 -0.00030 -0.00359 2.68307 D57 0.55147 -0.00001 -0.00323 -0.00031 -0.00354 0.54793 D58 -1.44874 -0.00001 -0.00335 -0.00036 -0.00371 -1.45245 D59 0.11157 0.00000 -0.00248 -0.00075 -0.00323 0.10834 D60 -2.88262 -0.00003 -0.00350 -0.00096 -0.00445 -2.88707 D61 -0.58679 0.00000 -0.00204 -0.00066 -0.00271 -0.58950 D62 -3.08708 0.00000 -0.00146 -0.00019 -0.00164 -3.08873 D63 0.20191 -0.00003 -0.00247 -0.00039 -0.00287 0.19904 D64 2.49774 0.00001 -0.00102 -0.00010 -0.00112 2.49662 D65 0.63879 -0.00001 0.00127 0.00035 0.00162 0.64042 D66 2.52025 -0.00002 0.00022 -0.00023 -0.00002 2.52024 Item Value Threshold Converged? Maximum Force 0.000092 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.009552 0.001800 NO RMS Displacement 0.001842 0.001200 NO Predicted change in Energy=-5.957085D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.106850 -1.357932 -0.426317 2 6 0 0.008041 -1.809467 0.228963 3 6 0 -0.197279 1.793440 0.269527 4 6 0 1.381149 -1.215548 0.307996 5 6 0 1.234164 1.356978 0.339448 6 6 0 1.580765 0.095814 -0.457809 7 1 0 -1.833222 -2.159498 -0.673097 8 1 0 1.736313 -1.121877 1.354153 9 1 0 1.597172 1.278055 1.384112 10 1 0 0.023072 -2.867508 0.492840 11 1 0 -0.302419 2.840274 0.556112 12 1 0 2.075846 -1.968471 -0.137447 13 1 0 1.839787 2.194355 -0.084522 14 1 0 2.633758 0.160039 -0.793195 15 1 0 0.975759 0.072553 -1.391735 16 6 0 -1.620052 -0.083816 -0.735019 17 1 0 -2.533620 -0.129450 -1.334940 18 6 0 -1.253502 1.232989 -0.399337 19 1 0 -2.064887 1.953066 -0.632286 20 3 0 -0.641652 -0.053741 1.668385 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.369765 0.000000 3 C 3.353008 3.608981 0.000000 4 C 2.598004 1.498136 3.398077 0.000000 5 C 3.665717 3.397346 1.498138 2.576913 0.000000 6 C 3.055755 2.564217 2.563667 1.531657 1.531759 7 H 1.109516 2.080020 4.380705 3.490812 4.774904 8 H 3.362940 2.173881 3.662549 1.108765 2.725160 9 H 4.187817 3.659576 2.174391 2.724471 1.108749 10 H 2.097711 1.090554 4.671495 2.146512 4.397335 11 H 4.386025 4.671563 1.090435 4.398370 2.146672 12 H 3.253575 2.106029 4.414148 1.117102 3.463303 13 H 4.627984 4.414086 2.106115 3.462926 1.117019 14 H 4.053515 3.437754 3.436880 2.161919 2.162038 15 H 2.704732 2.665546 2.664068 2.170859 2.171063 16 C 1.407851 2.560823 2.560759 3.372819 3.372969 17 H 2.090559 3.424659 3.424954 4.382267 4.382835 18 C 2.595208 3.353026 1.370070 3.665657 2.598011 19 H 3.452965 4.381260 2.080074 4.774873 3.490463 20 Li 2.510996 2.361485 2.359312 2.700403 2.697200 6 7 8 9 10 6 C 0.000000 7 H 4.097327 0.000000 8 H 2.188646 4.234144 0.000000 9 H 2.188752 5.274133 2.404148 0.000000 10 H 3.480146 2.303587 2.593122 4.523035 0.000000 11 H 3.479437 5.371409 4.526802 2.595103 5.717406 12 H 2.146860 3.950218 1.748392 3.617209 2.327963 13 H 2.147164 5.726557 3.616336 1.747957 5.408906 14 H 1.106980 5.034739 2.657032 2.658032 4.199478 15 H 1.113010 3.659080 3.089499 3.089452 3.619834 16 C 3.217816 2.087518 4.087468 4.086066 3.457808 17 H 4.212869 2.247151 5.142806 5.141766 4.168263 18 C 3.054448 3.452534 4.190359 3.362895 4.386308 19 H 4.095193 4.119287 5.277342 4.234641 5.372469 20 Li 3.079319 3.366985 2.625713 2.620463 3.121065 11 12 13 14 15 11 H 0.000000 12 H 5.409362 0.000000 13 H 2.327374 4.169850 0.000000 14 H 4.198265 2.296046 2.295877 0.000000 15 H 3.617752 2.636135 2.637687 1.764899 0.000000 16 C 3.457381 4.191501 4.193292 4.261192 2.682156 17 H 4.168165 5.105209 5.107867 5.203757 3.515646 18 C 2.097811 4.626282 3.254500 4.051807 2.702048 19 H 2.303416 5.724421 3.950285 5.031710 3.654944 20 Li 3.118903 3.783122 3.779439 4.102852 3.463568 16 17 18 19 20 16 C 0.000000 17 H 1.093889 0.000000 18 C 1.407486 2.090525 0.000000 19 H 2.087420 2.247289 1.109560 0.000000 20 Li 2.595096 3.550386 2.511078 3.368378 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 -1.298082 1.273396 -0.134556 2 6 0 -1.804527 0.075219 0.294563 3 6 0 1.804454 0.076377 0.294491 4 6 0 -1.288395 -1.315370 0.084130 5 6 0 1.288517 -1.314668 0.086593 6 6 0 0.000816 -1.426519 -0.735355 7 1 0 -2.060008 2.076097 -0.213079 8 1 0 -1.203129 -1.877897 1.035788 9 1 0 1.201016 -1.875393 1.039093 10 1 0 -2.858667 0.063759 0.573784 11 1 0 2.858738 0.066008 0.572744 12 1 0 -2.084414 -1.865406 -0.474198 13 1 0 2.085431 -1.866428 -0.468581 14 1 0 0.001556 -2.392580 -1.275847 15 1 0 0.001250 -0.645889 -1.528706 16 6 0 -0.000547 1.769673 -0.362935 17 1 0 -0.001208 2.786231 -0.766920 18 6 0 1.297125 1.273693 -0.136952 19 1 0 2.059274 2.075882 -0.219080 20 3 0 0.001334 0.328269 1.795044 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2841705 2.1386192 1.3471733 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 217.0593890438 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 47 RedAO= F EigKep= 0.00D+00 NBF= 47 NBsUse= 47 1.00D-04 EigRej= 0.00D+00 NBFU= 47 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ksg115\Desktop\Y3 Comp Lab\further work\oct-li reactants pm6 opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000077 0.000082 0.001241 Ang= 0.14 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=903873. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.370943826914E-01 A.U. after 11 cycles NFock= 10 Conv=0.29D-08 -V/T= 1.0013 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 -0.000025015 0.000038259 -0.000044962 2 6 -0.000002086 -0.000053681 0.000044274 3 6 -0.000059929 0.000006213 0.000038455 4 6 -0.000006872 -0.000006652 0.000037760 5 6 0.000001437 -0.000030015 -0.000015770 6 6 -0.000000530 0.000021181 -0.000024791 7 1 0.000007711 -0.000008245 -0.000013004 8 1 0.000009675 0.000006330 0.000000372 9 1 0.000003673 -0.000000728 0.000013894 10 1 0.000002546 0.000011078 -0.000029793 11 1 0.000017226 0.000020660 -0.000048172 12 1 -0.000007157 0.000002289 0.000029594 13 1 0.000004917 0.000002648 -0.000011597 14 1 -0.000009496 0.000000939 -0.000008007 15 1 0.000006531 0.000007856 0.000007989 16 6 0.000019230 -0.000072558 0.000040064 17 1 -0.000010289 0.000005217 0.000000472 18 6 0.000011861 0.000099593 0.000027511 19 1 0.000005901 -0.000009556 -0.000004606 20 3 0.000030666 -0.000040830 -0.000039684 ------------------------------------------------------------------- Cartesian Forces: Max 0.000099593 RMS 0.000027820 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000053630 RMS 0.000012644 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= -1.09D-06 DEPred=-5.96D-07 R= 1.83D+00 TightC=F SS= 1.41D+00 RLast= 2.05D-02 DXNew= 5.0454D-01 6.1496D-02 Trust test= 1.83D+00 RLast= 2.05D-02 DXMaxT set to 3.00D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00208 0.00788 0.01384 0.01990 0.02156 Eigenvalues --- 0.02329 0.02474 0.02707 0.03285 0.03475 Eigenvalues --- 0.03705 0.04211 0.04417 0.04535 0.04754 Eigenvalues --- 0.05040 0.05293 0.05775 0.06417 0.07258 Eigenvalues --- 0.07562 0.07913 0.08740 0.08875 0.09003 Eigenvalues --- 0.09245 0.09791 0.12638 0.13739 0.15911 Eigenvalues --- 0.16035 0.16193 0.16368 0.19163 0.20777 Eigenvalues --- 0.26817 0.28389 0.31443 0.32033 0.32209 Eigenvalues --- 0.32346 0.32529 0.32645 0.32689 0.32804 Eigenvalues --- 0.32915 0.34289 0.34499 0.34928 0.36888 Eigenvalues --- 0.37820 0.43171 0.46049 0.48425 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 1 RFO step: Lambda=-7.24578140D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.61725 -0.76673 -0.07487 0.42173 -0.19738 Iteration 1 RMS(Cart)= 0.00074487 RMS(Int)= 0.00000073 Iteration 2 RMS(Cart)= 0.00000043 RMS(Int)= 0.00000063 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58848 0.00003 0.00000 0.00005 0.00005 2.58853 R2 2.09668 0.00000 0.00006 -0.00001 0.00005 2.09673 R3 2.66045 -0.00002 -0.00001 -0.00003 -0.00004 2.66042 R4 2.83107 0.00001 0.00003 -0.00005 -0.00002 2.83104 R5 2.06085 -0.00002 0.00001 -0.00006 -0.00005 2.06080 R6 4.46256 -0.00002 -0.00018 0.00001 -0.00017 4.46239 R7 2.83107 0.00001 0.00001 0.00004 0.00005 2.83112 R8 2.06062 0.00001 0.00003 -0.00001 0.00002 2.06064 R9 2.58906 -0.00004 -0.00005 -0.00011 -0.00016 2.58890 R10 4.45845 0.00002 0.00178 0.00045 0.00223 4.46068 R11 2.89441 0.00003 0.00004 0.00010 0.00014 2.89455 R12 2.09526 0.00000 -0.00003 0.00004 0.00001 2.09527 R13 2.11102 -0.00002 0.00001 -0.00007 -0.00006 2.11095 R14 2.89460 -0.00002 0.00005 -0.00011 -0.00006 2.89455 R15 2.09523 0.00001 0.00009 0.00000 0.00009 2.09532 R16 2.11086 0.00001 0.00012 -0.00005 0.00006 2.11092 R17 2.09189 -0.00001 -0.00002 -0.00002 -0.00004 2.09185 R18 2.10328 -0.00001 0.00000 -0.00004 -0.00004 2.10324 R19 2.06715 0.00001 0.00007 0.00000 0.00006 2.06722 R20 2.65976 0.00005 0.00007 0.00012 0.00019 2.65996 R21 2.09676 -0.00001 0.00002 -0.00005 -0.00003 2.09673 R22 4.74525 0.00000 0.00014 -0.00015 -0.00001 4.74524 A1 1.98353 0.00000 -0.00001 -0.00008 -0.00009 1.98344 A2 2.34609 -0.00001 0.00012 0.00001 0.00013 2.34622 A3 1.94593 0.00001 -0.00011 0.00007 -0.00005 1.94589 A4 2.26602 0.00000 -0.00001 0.00005 0.00004 2.26606 A5 2.03397 0.00000 0.00005 -0.00003 0.00002 2.03399 A6 1.39244 0.00000 -0.00045 -0.00007 -0.00052 1.39192 A7 1.93823 0.00000 0.00010 -0.00001 0.00009 1.93832 A8 1.49598 -0.00002 -0.00005 -0.00027 -0.00032 1.49566 A9 2.18661 0.00002 0.00012 0.00041 0.00053 2.18714 A10 1.93858 0.00000 -0.00001 -0.00002 -0.00003 1.93855 A11 2.26557 -0.00001 -0.00012 0.00011 -0.00001 2.26556 A12 1.49492 -0.00002 -0.00039 -0.00026 -0.00064 1.49427 A13 2.03385 0.00000 0.00000 -0.00005 -0.00005 2.03380 A14 2.18663 0.00003 0.00157 0.00048 0.00205 2.18868 A15 2.01805 -0.00001 -0.00022 -0.00008 -0.00030 2.01775 A16 1.95720 0.00001 -0.00004 0.00015 0.00012 1.95731 A17 1.85640 -0.00001 0.00015 -0.00009 0.00006 1.85646 A18 1.93657 0.00000 0.00002 0.00002 0.00005 1.93662 A19 1.87197 0.00001 0.00002 0.00013 0.00016 1.87213 A20 1.80696 -0.00001 0.00011 -0.00015 -0.00004 1.80691 A21 2.01726 0.00001 0.00006 -0.00005 0.00002 2.01728 A22 1.95793 0.00000 0.00006 0.00004 0.00010 1.95803 A23 1.85660 0.00000 -0.00003 0.00004 0.00001 1.85661 A24 1.93661 -0.00001 -0.00006 0.00005 -0.00001 1.93660 A25 1.87233 -0.00001 0.00013 -0.00014 -0.00001 1.87232 A26 1.80644 0.00000 -0.00017 0.00005 -0.00012 1.80632 A27 1.99896 0.00000 -0.00030 0.00005 -0.00024 1.99872 A28 1.90194 0.00000 0.00008 0.00007 0.00015 1.90210 A29 1.90795 0.00001 0.00004 0.00005 0.00008 1.90803 A30 1.90198 0.00000 0.00008 0.00000 0.00007 1.90206 A31 1.90810 0.00000 0.00019 -0.00015 0.00004 1.90814 A32 1.83802 0.00000 -0.00008 -0.00002 -0.00010 1.83792 A33 1.96811 -0.00001 -0.00015 -0.00002 -0.00017 1.96794 A34 2.34545 0.00002 0.00026 0.00016 0.00042 2.34588 A35 1.96853 -0.00002 -0.00009 -0.00013 -0.00022 1.96831 A36 2.34608 -0.00001 0.00002 0.00002 0.00005 2.34613 A37 1.98316 0.00000 0.00008 0.00000 0.00007 1.98323 A38 1.94620 0.00001 -0.00001 -0.00002 -0.00004 1.94616 A39 1.34943 -0.00002 -0.00067 -0.00025 -0.00092 1.34851 A40 2.32349 0.00002 0.00086 0.00003 0.00089 2.32438 A41 1.74049 0.00002 -0.00002 0.00008 0.00007 1.74055 A42 1.51686 0.00002 0.00022 0.00014 0.00036 1.51722 D1 2.71795 0.00000 0.00047 0.00006 0.00053 2.71848 D2 -0.07390 0.00000 -0.00007 0.00003 -0.00004 -0.07395 D3 -2.24638 -0.00002 0.00000 -0.00039 -0.00040 -2.24677 D4 -0.57100 0.00000 0.00045 0.00004 0.00049 -0.57051 D5 2.92033 0.00000 -0.00009 0.00000 -0.00009 2.92025 D6 0.74786 -0.00002 -0.00002 -0.00042 -0.00044 0.74742 D7 3.08532 0.00001 0.00027 0.00042 0.00069 3.08602 D8 -0.11174 0.00002 0.00079 0.00080 0.00159 -0.11014 D9 -0.20132 0.00001 0.00026 0.00039 0.00064 -0.20068 D10 2.88480 0.00001 0.00078 0.00077 0.00155 2.88635 D11 -0.00107 -0.00002 -0.00105 -0.00050 -0.00154 -0.00261 D12 2.24285 -0.00001 -0.00124 -0.00039 -0.00164 2.24121 D13 -2.07679 -0.00002 -0.00105 -0.00055 -0.00160 -2.07839 D14 2.80583 -0.00001 -0.00053 -0.00047 -0.00100 2.80483 D15 -1.23343 -0.00001 -0.00073 -0.00037 -0.00110 -1.23453 D16 0.73011 -0.00001 -0.00054 -0.00053 -0.00106 0.72905 D17 -1.27324 0.00000 -0.00041 -0.00014 -0.00054 -1.27378 D18 0.97068 0.00000 -0.00060 -0.00004 -0.00064 0.97004 D19 2.93422 0.00000 -0.00041 -0.00020 -0.00060 2.93362 D20 -1.19227 0.00001 -0.00025 0.00003 -0.00021 -1.19248 D21 -0.66924 0.00000 -0.00025 0.00003 -0.00022 -0.66946 D22 1.10765 0.00001 -0.00013 0.00019 0.00006 1.10772 D23 1.63068 0.00000 -0.00013 0.00019 0.00006 1.63074 D24 3.07719 0.00001 -0.00002 0.00007 0.00005 3.07724 D25 -2.68297 0.00000 -0.00002 0.00006 0.00004 -2.68293 D26 -2.80269 0.00001 0.00168 0.00039 0.00207 -2.80062 D27 1.23655 0.00001 0.00167 0.00032 0.00199 1.23853 D28 -0.72685 0.00001 0.00186 0.00022 0.00208 -0.72477 D29 0.00347 0.00000 0.00121 0.00051 0.00172 0.00519 D30 -2.24048 0.00000 0.00119 0.00044 0.00163 -2.23884 D31 2.07931 0.00000 0.00139 0.00034 0.00173 2.08104 D32 1.27674 -0.00001 0.00014 -0.00003 0.00012 1.27686 D33 -0.96720 -0.00002 0.00013 -0.00010 0.00003 -0.96717 D34 -2.93060 -0.00002 0.00032 -0.00020 0.00012 -2.93048 D35 0.57412 -0.00001 -0.00073 -0.00044 -0.00117 0.57295 D36 -2.71593 0.00000 0.00009 -0.00049 -0.00039 -2.71632 D37 -2.91792 -0.00002 -0.00123 -0.00031 -0.00153 -2.91946 D38 0.07521 -0.00002 -0.00041 -0.00035 -0.00075 0.07446 D39 -1.10862 0.00001 0.00026 -0.00013 0.00012 -1.10850 D40 -3.07781 0.00001 0.00023 -0.00003 0.00019 -3.07762 D41 1.53043 0.00001 0.00067 0.00032 0.00100 1.53143 D42 -2.61760 0.00001 0.00063 0.00041 0.00104 -2.61656 D43 -0.61732 0.00001 0.00060 0.00045 0.00105 -0.61627 D44 -0.72359 0.00000 0.00089 0.00016 0.00105 -0.72254 D45 1.41156 0.00000 0.00085 0.00025 0.00110 1.41266 D46 -2.87134 0.00000 0.00082 0.00029 0.00111 -2.87024 D47 -2.68562 0.00000 0.00074 0.00026 0.00100 -2.68463 D48 -0.55047 0.00000 0.00070 0.00034 0.00104 -0.54942 D49 1.44981 0.00000 0.00067 0.00038 0.00106 1.45087 D50 -1.53297 0.00000 -0.00086 -0.00021 -0.00108 -1.53405 D51 2.61508 0.00000 -0.00082 -0.00034 -0.00116 2.61391 D52 0.61469 0.00000 -0.00087 -0.00023 -0.00111 0.61359 D53 0.72144 0.00000 -0.00079 -0.00015 -0.00094 0.72050 D54 -1.41370 0.00000 -0.00075 -0.00028 -0.00102 -1.41473 D55 2.86910 0.00000 -0.00080 -0.00017 -0.00097 2.86813 D56 2.68307 0.00000 -0.00095 -0.00014 -0.00109 2.68198 D57 0.54793 0.00000 -0.00091 -0.00027 -0.00118 0.54675 D58 -1.45245 0.00000 -0.00097 -0.00016 -0.00112 -1.45357 D59 0.10834 0.00000 -0.00069 -0.00048 -0.00117 0.10717 D60 -2.88707 -0.00001 -0.00151 -0.00044 -0.00195 -2.88902 D61 -0.58950 0.00000 -0.00080 -0.00049 -0.00129 -0.59079 D62 -3.08873 0.00000 -0.00017 -0.00010 -0.00027 -3.08899 D63 0.19904 0.00000 -0.00099 -0.00005 -0.00104 0.19800 D64 2.49662 0.00001 -0.00029 -0.00010 -0.00039 2.49623 D65 0.64042 -0.00001 0.00043 0.00012 0.00055 0.64097 D66 2.52024 -0.00001 -0.00014 -0.00014 -0.00028 2.51995 Item Value Threshold Converged? Maximum Force 0.000054 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.004006 0.001800 NO RMS Displacement 0.000745 0.001200 YES Predicted change in Energy=-2.103236D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.106705 -1.357972 -0.426367 2 6 0 0.008365 -1.809853 0.228421 3 6 0 -0.197152 1.793978 0.269113 4 6 0 1.381233 -1.215518 0.308263 5 6 0 1.234081 1.356834 0.339647 6 6 0 1.580550 0.095808 -0.457828 7 1 0 -1.832944 -2.159542 -0.673639 8 1 0 1.735740 -1.121404 1.354607 9 1 0 1.596637 1.277447 1.384481 10 1 0 0.023601 -2.868062 0.491509 11 1 0 -0.301660 2.841350 0.553993 12 1 0 2.076489 -1.968283 -0.136490 13 1 0 1.840337 2.194099 -0.083727 14 1 0 2.633364 0.160158 -0.793681 15 1 0 0.975230 0.072504 -1.391521 16 6 0 -1.620307 -0.083791 -0.734044 17 1 0 -2.534336 -0.129436 -1.333323 18 6 0 -1.253584 1.233241 -0.399009 19 1 0 -2.064787 1.953287 -0.632614 20 3 0 -0.641810 -0.054590 1.668042 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.369791 0.000000 3 C 3.353471 3.609916 0.000000 4 C 2.598040 1.498124 3.398514 0.000000 5 C 3.665546 3.397449 1.498165 2.576749 0.000000 6 C 3.055455 2.564029 2.563679 1.531731 1.531729 7 H 1.109541 2.080004 4.381201 3.490881 4.774756 8 H 3.362637 2.173955 3.662488 1.108769 2.724605 9 H 4.187202 3.659304 2.174517 2.723879 1.108795 10 H 2.097727 1.090529 4.672559 2.146543 4.397508 11 H 4.386742 4.672879 1.090443 4.398942 2.146679 12 H 3.254110 2.106038 4.414585 1.117068 3.463057 13 H 4.628139 4.414203 2.106170 3.462647 1.117051 14 H 4.053117 3.437478 3.436673 2.162081 2.162050 15 H 2.704115 2.665015 2.663768 2.170969 2.171049 16 C 1.407832 2.560899 2.560803 3.372900 3.372795 17 H 2.090455 3.424643 3.424873 4.382472 4.382784 18 C 2.595517 3.353596 1.369986 3.665913 2.597954 19 H 3.453244 4.381845 2.080037 4.775105 3.490498 20 Li 2.510275 2.361394 2.360492 2.699899 2.697354 6 7 8 9 10 6 C 0.000000 7 H 4.096965 0.000000 8 H 2.188747 4.234031 0.000000 9 H 2.188751 5.273593 2.403067 0.000000 10 H 3.479922 2.303547 2.593679 4.522951 0.000000 11 H 3.479152 5.372228 4.527184 2.595964 5.719010 12 H 2.147018 3.950795 1.748338 3.616404 2.327732 13 H 2.147154 5.726708 3.615565 1.747934 5.408965 14 H 1.106958 5.034216 2.657682 2.658482 4.199130 15 H 1.112986 3.658309 3.089501 3.089372 3.619161 16 C 3.217768 2.087488 4.086827 4.085320 3.457829 17 H 4.213017 2.246879 5.142229 5.141081 4.168108 18 C 3.054428 3.452833 4.189938 3.362521 4.386902 19 H 4.095028 4.119562 5.277004 4.234555 5.373120 20 Li 3.079095 3.366466 2.624704 2.620186 3.121318 11 12 13 14 15 11 H 0.000000 12 H 5.409707 0.000000 13 H 2.326750 4.169410 0.000000 14 H 4.197545 2.296142 2.295615 0.000000 15 H 3.616902 2.636795 2.638163 1.764797 0.000000 16 C 3.457501 4.192217 4.193775 4.261078 2.682073 17 H 4.168018 5.106219 5.108627 5.203865 3.515852 18 C 2.097710 4.626884 3.254995 4.051622 2.701851 19 H 2.303326 5.724947 3.950855 5.031290 3.654447 20 Li 3.121422 3.782552 3.779728 4.102799 3.462932 16 17 18 19 20 16 C 0.000000 17 H 1.093923 0.000000 18 C 1.407589 2.090492 0.000000 19 H 2.087471 2.247043 1.109544 0.000000 20 Li 2.593902 3.549007 2.511071 3.368894 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 -1.296995 1.274413 -0.134813 2 6 0 -1.804873 0.076658 0.293873 3 6 0 1.805042 0.074741 0.294043 4 6 0 -1.289527 -1.314353 0.084391 5 6 0 1.287220 -1.315743 0.086894 6 6 0 -0.000416 -1.426353 -0.735271 7 1 0 -2.058226 2.077750 -0.213927 8 1 0 -1.204303 -1.876301 1.036399 9 1 0 1.198761 -1.875885 1.039702 10 1 0 -2.859218 0.066120 0.572256 11 1 0 2.859791 0.063155 0.570516 12 1 0 -2.085885 -1.864421 -0.473355 13 1 0 2.083519 -1.868984 -0.467756 14 1 0 -0.000386 -2.392192 -1.276113 15 1 0 0.000709 -0.645521 -1.528390 16 6 0 0.001084 1.769705 -0.362114 17 1 0 0.001357 2.786555 -0.765453 18 6 0 1.298520 1.272544 -0.136731 19 1 0 2.061331 2.074007 -0.219577 20 3 0 0.000739 0.328682 1.794685 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2845277 2.1384289 1.3470072 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 217.0584455906 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 47 RedAO= F EigKep= 0.00D+00 NBF= 47 NBsUse= 47 1.00D-04 EigRej= 0.00D+00 NBFU= 47 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ksg115\Desktop\Y3 Comp Lab\further work\oct-li reactants pm6 opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000011 0.000039 0.000440 Ang= 0.05 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=903873. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.370939797438E-01 A.U. after 10 cycles NFock= 9 Conv=0.85D-08 -V/T= 1.0013 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 -0.000028338 0.000020743 -0.000040770 2 6 -0.000022726 -0.000042514 0.000054967 3 6 -0.000010572 0.000001898 -0.000010252 4 6 -0.000007527 0.000017318 0.000000848 5 6 0.000010770 0.000013089 0.000022607 6 6 0.000001426 -0.000014331 0.000003411 7 1 0.000014107 -0.000002859 -0.000010626 8 1 0.000012716 0.000004288 -0.000004443 9 1 -0.000011771 0.000005804 -0.000002910 10 1 0.000005202 0.000003806 -0.000037058 11 1 0.000008857 0.000004922 -0.000007113 12 1 0.000001235 0.000004620 0.000020951 13 1 -0.000008114 -0.000006616 -0.000004997 14 1 -0.000002764 -0.000007002 -0.000000770 15 1 0.000002096 0.000000595 -0.000001295 16 6 0.000002484 -0.000053781 0.000034240 17 1 -0.000002843 0.000008351 0.000005615 18 6 0.000017171 0.000049829 -0.000010134 19 1 -0.000006288 -0.000013777 0.000019900 20 3 0.000024880 0.000005617 -0.000032172 ------------------------------------------------------------------- Cartesian Forces: Max 0.000054967 RMS 0.000019208 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000032612 RMS 0.000008697 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= -4.03D-07 DEPred=-2.10D-07 R= 1.92D+00 Trust test= 1.92D+00 RLast= 9.28D-03 DXMaxT set to 3.00D-01 ITU= 0 1 1 1 1 0 Eigenvalues --- 0.00193 0.00528 0.01136 0.01990 0.02149 Eigenvalues --- 0.02257 0.02432 0.02687 0.03199 0.03436 Eigenvalues --- 0.03521 0.04217 0.04422 0.04597 0.04763 Eigenvalues --- 0.05294 0.05645 0.05797 0.06339 0.07244 Eigenvalues --- 0.07434 0.07830 0.08766 0.08888 0.08996 Eigenvalues --- 0.09300 0.09818 0.12675 0.13633 0.15900 Eigenvalues --- 0.15999 0.16111 0.16724 0.19006 0.20633 Eigenvalues --- 0.26878 0.28766 0.31405 0.32041 0.32206 Eigenvalues --- 0.32337 0.32548 0.32652 0.32668 0.32812 Eigenvalues --- 0.32911 0.34285 0.34551 0.34855 0.37228 Eigenvalues --- 0.38085 0.42976 0.45736 0.48345 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-3.95912493D-08. DidBck=F Rises=F RFO-DIIS coefs: 2.01107 -1.06768 -0.32407 0.52822 -0.14754 Iteration 1 RMS(Cart)= 0.00078980 RMS(Int)= 0.00000062 Iteration 2 RMS(Cart)= 0.00000047 RMS(Int)= 0.00000051 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58853 0.00002 0.00006 0.00002 0.00009 2.58862 R2 2.09673 0.00000 0.00002 -0.00002 0.00001 2.09673 R3 2.66042 -0.00002 -0.00005 -0.00006 -0.00011 2.66031 R4 2.83104 0.00002 -0.00006 0.00010 0.00004 2.83108 R5 2.06080 -0.00001 -0.00011 0.00004 -0.00007 2.06073 R6 4.46239 0.00000 -0.00038 0.00014 -0.00024 4.46215 R7 2.83112 -0.00001 0.00008 -0.00005 0.00003 2.83115 R8 2.06064 0.00000 0.00000 0.00003 0.00003 2.06067 R9 2.58890 -0.00001 -0.00011 -0.00002 -0.00013 2.58876 R10 4.46068 0.00000 0.00131 0.00047 0.00178 4.46247 R11 2.89455 -0.00001 0.00008 -0.00005 0.00002 2.89457 R12 2.09527 0.00000 -0.00002 0.00003 0.00002 2.09529 R13 2.11095 -0.00001 -0.00013 0.00007 -0.00007 2.11088 R14 2.89455 0.00001 -0.00002 0.00011 0.00009 2.89463 R15 2.09532 -0.00001 0.00004 -0.00002 0.00003 2.09534 R16 2.11092 -0.00001 0.00000 0.00002 0.00002 2.11094 R17 2.09185 0.00000 -0.00004 0.00000 -0.00004 2.09181 R18 2.10324 0.00000 -0.00007 0.00006 -0.00001 2.10323 R19 2.06722 0.00000 0.00004 0.00000 0.00004 2.06725 R20 2.65996 0.00003 0.00018 0.00004 0.00021 2.66017 R21 2.09673 -0.00001 -0.00006 0.00001 -0.00005 2.09668 R22 4.74524 -0.00001 -0.00012 -0.00027 -0.00038 4.74485 A1 1.98344 0.00000 -0.00011 -0.00001 -0.00012 1.98332 A2 2.34622 -0.00001 0.00006 0.00003 0.00008 2.34631 A3 1.94589 0.00001 0.00005 -0.00002 0.00003 1.94591 A4 2.26606 0.00000 0.00006 -0.00001 0.00004 2.26610 A5 2.03399 0.00000 -0.00002 -0.00005 -0.00006 2.03393 A6 1.39192 0.00001 -0.00019 -0.00006 -0.00025 1.39167 A7 1.93832 0.00000 0.00004 0.00003 0.00008 1.93839 A8 1.49566 -0.00002 -0.00044 -0.00026 -0.00070 1.49496 A9 2.18714 0.00002 0.00050 0.00047 0.00098 2.18812 A10 1.93855 -0.00001 -0.00005 -0.00005 -0.00011 1.93844 A11 2.26556 0.00001 0.00005 0.00011 0.00016 2.26573 A12 1.49427 -0.00001 -0.00036 -0.00020 -0.00055 1.49372 A13 2.03380 0.00000 -0.00006 0.00005 -0.00001 2.03379 A14 2.18868 0.00001 0.00128 0.00026 0.00154 2.19022 A15 2.01775 0.00000 -0.00020 -0.00004 -0.00024 2.01751 A16 1.95731 0.00001 0.00019 0.00006 0.00025 1.95756 A17 1.85646 0.00000 -0.00002 0.00013 0.00011 1.85658 A18 1.93662 -0.00001 -0.00001 -0.00001 -0.00001 1.93660 A19 1.87213 0.00000 0.00019 -0.00007 0.00012 1.87224 A20 1.80691 -0.00001 -0.00015 -0.00007 -0.00022 1.80669 A21 2.01728 0.00000 0.00009 -0.00003 0.00007 2.01735 A22 1.95803 -0.00001 -0.00002 -0.00006 -0.00008 1.95795 A23 1.85661 0.00000 0.00001 -0.00005 -0.00004 1.85657 A24 1.93660 0.00001 0.00001 0.00007 0.00008 1.93668 A25 1.87232 0.00000 -0.00009 0.00006 -0.00002 1.87230 A26 1.80632 0.00000 -0.00002 0.00001 -0.00001 1.80631 A27 1.99872 0.00001 -0.00014 0.00008 -0.00006 1.99865 A28 1.90210 -0.00001 0.00010 -0.00011 -0.00001 1.90209 A29 1.90803 0.00000 0.00005 -0.00002 0.00003 1.90807 A30 1.90206 0.00000 0.00012 -0.00004 0.00008 1.90213 A31 1.90814 0.00000 -0.00002 0.00008 0.00005 1.90820 A32 1.83792 0.00000 -0.00010 0.00000 -0.00010 1.83782 A33 1.96794 0.00000 -0.00006 -0.00004 -0.00010 1.96784 A34 2.34588 0.00001 0.00028 0.00015 0.00043 2.34631 A35 1.96831 -0.00002 -0.00020 -0.00010 -0.00030 1.96801 A36 2.34613 0.00000 0.00001 0.00007 0.00008 2.34621 A37 1.98323 0.00000 0.00009 -0.00001 0.00008 1.98331 A38 1.94616 0.00000 -0.00005 -0.00007 -0.00012 1.94605 A39 1.34851 -0.00001 -0.00055 -0.00017 -0.00073 1.34779 A40 2.32438 0.00000 0.00040 -0.00007 0.00033 2.32471 A41 1.74055 0.00001 0.00013 0.00006 0.00018 1.74074 A42 1.51722 0.00001 0.00031 0.00011 0.00041 1.51763 D1 2.71848 0.00000 0.00024 0.00002 0.00026 2.71874 D2 -0.07395 0.00001 -0.00008 0.00011 0.00003 -0.07392 D3 -2.24677 -0.00002 -0.00055 -0.00039 -0.00094 -2.24771 D4 -0.57051 0.00000 0.00019 -0.00004 0.00014 -0.57037 D5 2.92025 0.00000 -0.00013 0.00005 -0.00009 2.92016 D6 0.74742 -0.00002 -0.00060 -0.00045 -0.00106 0.74637 D7 3.08602 0.00001 0.00067 0.00052 0.00119 3.08720 D8 -0.11014 0.00002 0.00132 0.00077 0.00209 -0.10805 D9 -0.20068 0.00001 0.00061 0.00045 0.00106 -0.19961 D10 2.88635 0.00001 0.00126 0.00071 0.00197 2.88832 D11 -0.00261 -0.00001 -0.00131 -0.00046 -0.00176 -0.00437 D12 2.24121 -0.00001 -0.00132 -0.00045 -0.00177 2.23944 D13 -2.07839 -0.00001 -0.00142 -0.00043 -0.00185 -2.08024 D14 2.80483 -0.00001 -0.00101 -0.00055 -0.00157 2.80326 D15 -1.23453 -0.00001 -0.00102 -0.00055 -0.00157 -1.23611 D16 0.72905 -0.00001 -0.00112 -0.00053 -0.00165 0.72740 D17 -1.27378 0.00000 -0.00064 -0.00014 -0.00079 -1.27457 D18 0.97004 0.00000 -0.00065 -0.00014 -0.00079 0.96925 D19 2.93362 0.00000 -0.00075 -0.00012 -0.00087 2.93275 D20 -1.19248 0.00001 0.00001 0.00006 0.00006 -1.19242 D21 -0.66946 0.00000 0.00001 0.00008 0.00009 -0.66937 D22 1.10772 0.00001 0.00025 0.00014 0.00039 1.10811 D23 1.63074 0.00001 0.00026 0.00017 0.00042 1.63116 D24 3.07724 0.00000 0.00009 0.00009 0.00018 3.07742 D25 -2.68293 0.00000 0.00010 0.00011 0.00021 -2.68272 D26 -2.80062 0.00000 0.00099 0.00012 0.00111 -2.79951 D27 1.23853 0.00000 0.00091 0.00011 0.00102 1.23955 D28 -0.72477 0.00000 0.00094 0.00015 0.00109 -0.72368 D29 0.00519 0.00000 0.00075 0.00051 0.00127 0.00646 D30 -2.23884 0.00000 0.00067 0.00050 0.00118 -2.23767 D31 2.08104 0.00000 0.00071 0.00054 0.00125 2.08229 D32 1.27686 -0.00001 -0.00024 -0.00007 -0.00031 1.27655 D33 -0.96717 -0.00001 -0.00032 -0.00008 -0.00041 -0.96758 D34 -2.93048 -0.00001 -0.00029 -0.00004 -0.00033 -2.93081 D35 0.57295 -0.00001 -0.00080 -0.00059 -0.00138 0.57156 D36 -2.71632 -0.00002 -0.00040 -0.00057 -0.00097 -2.71729 D37 -2.91946 0.00000 -0.00104 -0.00019 -0.00123 -2.92069 D38 0.07446 -0.00001 -0.00065 -0.00017 -0.00082 0.07364 D39 -1.10850 -0.00001 0.00005 -0.00014 -0.00009 -1.10859 D40 -3.07762 0.00000 0.00010 0.00001 0.00012 -3.07750 D41 1.53143 0.00000 0.00082 0.00026 0.00108 1.53251 D42 -2.61656 0.00001 0.00095 0.00019 0.00114 -2.61542 D43 -0.61627 0.00000 0.00091 0.00012 0.00103 -0.61524 D44 -0.72254 -0.00001 0.00074 0.00022 0.00096 -0.72158 D45 1.41266 0.00000 0.00086 0.00015 0.00101 1.41367 D46 -2.87024 -0.00001 0.00082 0.00008 0.00090 -2.86933 D47 -2.68463 0.00000 0.00081 0.00035 0.00116 -2.68346 D48 -0.54942 0.00001 0.00094 0.00027 0.00121 -0.54821 D49 1.45087 0.00000 0.00090 0.00021 0.00111 1.45197 D50 -1.53405 0.00000 -0.00032 -0.00014 -0.00045 -1.53450 D51 2.61391 0.00000 -0.00043 -0.00002 -0.00046 2.61345 D52 0.61359 0.00000 -0.00036 -0.00005 -0.00041 0.61318 D53 0.72050 0.00000 -0.00026 -0.00019 -0.00044 0.72006 D54 -1.41473 0.00000 -0.00037 -0.00007 -0.00045 -1.41517 D55 2.86813 0.00000 -0.00030 -0.00010 -0.00040 2.86773 D56 2.68198 0.00000 -0.00032 -0.00011 -0.00043 2.68155 D57 0.54675 0.00000 -0.00044 0.00001 -0.00043 0.54632 D58 -1.45357 0.00000 -0.00037 -0.00002 -0.00039 -1.45396 D59 0.10717 0.00000 -0.00065 -0.00030 -0.00095 0.10622 D60 -2.88902 0.00000 -0.00105 -0.00032 -0.00137 -2.89039 D61 -0.59079 0.00000 -0.00081 -0.00045 -0.00126 -0.59204 D62 -3.08899 0.00000 0.00000 -0.00004 -0.00004 -3.08904 D63 0.19800 0.00001 -0.00040 -0.00006 -0.00046 0.19754 D64 2.49623 0.00000 -0.00016 -0.00019 -0.00035 2.49588 D65 0.64097 -0.00001 0.00026 0.00007 0.00032 0.64129 D66 2.51995 -0.00001 -0.00030 -0.00018 -0.00048 2.51948 Item Value Threshold Converged? Maximum Force 0.000033 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.003401 0.001800 NO RMS Displacement 0.000790 0.001200 YES Predicted change in Energy=-1.440183D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.106610 -1.358003 -0.426718 2 6 0 0.008531 -1.810252 0.227793 3 6 0 -0.196972 1.794485 0.268626 4 6 0 1.381166 -1.215479 0.308756 5 6 0 1.234120 1.356883 0.339552 6 6 0 1.580485 0.095640 -0.457712 7 1 0 -1.832491 -2.159624 -0.674887 8 1 0 1.734872 -1.120786 1.355329 9 1 0 1.596341 1.277594 1.384524 10 1 0 0.023992 -2.868711 0.489709 11 1 0 -0.300955 2.842247 0.552325 12 1 0 2.077157 -1.968128 -0.134952 13 1 0 1.840716 2.193937 -0.083779 14 1 0 2.633244 0.159810 -0.793710 15 1 0 0.975142 0.072128 -1.391378 16 6 0 -1.620674 -0.083755 -0.733079 17 1 0 -2.535235 -0.129265 -1.331594 18 6 0 -1.253781 1.233471 -0.398521 19 1 0 -2.065127 1.953343 -0.632038 20 3 0 -0.641578 -0.055277 1.667585 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.369837 0.000000 3 C 3.353971 3.610821 0.000000 4 C 2.598127 1.498144 3.398826 0.000000 5 C 3.665623 3.397838 1.498182 2.576746 0.000000 6 C 3.055245 2.563861 2.563786 1.531742 1.531775 7 H 1.109544 2.079965 4.381794 3.490925 4.774831 8 H 3.362437 2.174156 3.662206 1.108779 2.724225 9 H 4.187232 3.659776 2.174483 2.723783 1.108808 10 H 2.097698 1.090493 4.673660 2.146588 4.398023 11 H 4.387448 4.674061 1.090459 4.399318 2.146632 12 H 3.254804 2.106115 4.414951 1.117032 3.462884 13 H 4.628241 4.414466 2.106164 3.462569 1.117062 14 H 4.052770 3.437111 3.436691 2.162071 2.162133 15 H 2.703615 2.664471 2.663827 2.171000 2.171125 16 C 1.407773 2.560933 2.560884 3.373020 3.372807 17 H 2.090351 3.424639 3.424761 4.382785 4.382853 18 C 2.595803 3.354095 1.369915 3.666135 2.598006 19 H 3.453393 4.382239 2.080008 4.775297 3.490670 20 Li 2.509872 2.361267 2.361437 2.698885 2.697427 6 7 8 9 10 6 C 0.000000 7 H 4.096558 0.000000 8 H 2.188754 4.234033 0.000000 9 H 2.188858 5.273759 2.402555 0.000000 10 H 3.479606 2.303393 2.594542 4.523806 0.000000 11 H 3.479057 5.373115 4.527144 2.596232 5.720537 12 H 2.147090 3.951398 1.748166 3.615896 2.327388 13 H 2.147183 5.726723 3.615193 1.747946 5.409231 14 H 1.106939 5.033556 2.658076 2.658818 4.198488 15 H 1.112981 3.657442 3.089439 3.089444 3.618247 16 C 3.217986 2.087459 4.086144 4.084936 3.457762 17 H 4.213479 2.246658 5.141642 5.140668 4.167896 18 C 3.054706 3.453169 4.189339 3.362201 4.387431 19 H 4.095356 4.119764 5.276352 4.234325 5.373541 20 Li 3.078511 3.366560 2.623037 2.620105 3.121824 11 12 13 14 15 11 H 0.000000 12 H 5.409941 0.000000 13 H 2.326304 4.169089 0.000000 14 H 4.197238 2.295934 2.295599 0.000000 15 H 3.616622 2.637364 2.638390 1.764709 0.000000 16 C 3.457660 4.193158 4.194127 4.261317 2.682521 17 H 4.167858 5.107595 5.109135 5.204427 3.516658 18 C 2.097653 4.627618 3.255376 4.051899 2.702328 19 H 2.303295 5.725692 3.951466 5.031659 3.654969 20 Li 3.123375 3.781489 3.779951 4.102280 3.462264 16 17 18 19 20 16 C 0.000000 17 H 1.093944 0.000000 18 C 1.407702 2.090406 0.000000 19 H 2.087467 2.246694 1.109517 0.000000 20 Li 2.592804 3.547744 2.510869 3.368875 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 -1.296559 1.274866 -0.135253 2 6 0 -1.805252 0.077337 0.293242 3 6 0 1.805568 0.073970 0.293446 4 6 0 -1.289972 -1.313902 0.084970 5 6 0 1.286773 -1.316248 0.086819 6 6 0 -0.001131 -1.426355 -0.735078 7 1 0 -2.057570 2.078318 -0.215349 8 1 0 -1.204310 -1.875117 1.037383 9 1 0 1.198243 -1.876003 1.039863 10 1 0 -2.859871 0.067241 0.570463 11 1 0 2.860664 0.061706 0.568626 12 1 0 -2.086464 -1.864640 -0.471849 13 1 0 2.082620 -1.870154 -0.467837 14 1 0 -0.001655 -2.392134 -1.275988 15 1 0 0.000063 -0.645544 -1.528210 16 6 0 0.001809 1.769841 -0.361233 17 1 0 0.002630 2.787025 -0.763785 18 6 0 1.299242 1.272124 -0.136354 19 1 0 2.062189 2.073426 -0.219150 20 3 0 0.000198 0.328692 1.794159 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2847948 2.1382731 1.3467658 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 217.0554994918 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 47 RedAO= F EigKep= 0.00D+00 NBF= 47 NBsUse= 47 1.00D-04 EigRej= 0.00D+00 NBFU= 47 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ksg115\Desktop\Y3 Comp Lab\further work\oct-li reactants pm6 opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000005 0.000006 0.000193 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=903873. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.370937046878E-01 A.U. after 10 cycles NFock= 9 Conv=0.81D-08 -V/T= 1.0013 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 -0.000003730 -0.000000711 -0.000018477 2 6 -0.000018205 -0.000024358 0.000046325 3 6 0.000007807 -0.000004964 -0.000052024 4 6 -0.000020699 0.000018640 -0.000002223 5 6 0.000009011 0.000007066 0.000015638 6 6 -0.000002604 0.000003425 0.000020232 7 1 0.000009375 -0.000000626 -0.000006841 8 1 0.000004239 -0.000003081 -0.000002155 9 1 -0.000009481 0.000001858 -0.000013131 10 1 0.000009623 -0.000004703 -0.000033159 11 1 -0.000001749 -0.000006262 0.000017035 12 1 0.000002801 -0.000002504 0.000005699 13 1 -0.000008818 -0.000013712 -0.000001539 14 1 0.000005215 0.000002628 0.000002319 15 1 -0.000003776 0.000005499 0.000000895 16 6 -0.000008799 -0.000013089 0.000017657 17 1 -0.000002514 0.000005261 0.000005110 18 6 0.000036069 0.000004302 -0.000014202 19 1 -0.000012065 -0.000004684 0.000027654 20 3 0.000008298 0.000030017 -0.000014814 ------------------------------------------------------------------- Cartesian Forces: Max 0.000052024 RMS 0.000015516 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000022068 RMS 0.000007223 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= -2.75D-07 DEPred=-1.44D-07 R= 1.91D+00 Trust test= 1.91D+00 RLast= 8.50D-03 DXMaxT set to 3.00D-01 ITU= 0 0 1 1 1 1 0 Eigenvalues --- 0.00170 0.00361 0.01037 0.01992 0.02086 Eigenvalues --- 0.02187 0.02404 0.02677 0.03223 0.03412 Eigenvalues --- 0.03577 0.04195 0.04422 0.04629 0.04763 Eigenvalues --- 0.05291 0.05553 0.05886 0.06659 0.07123 Eigenvalues --- 0.07605 0.07811 0.08839 0.08887 0.08983 Eigenvalues --- 0.09292 0.09739 0.12635 0.13609 0.15872 Eigenvalues --- 0.15952 0.16106 0.16853 0.19193 0.20569 Eigenvalues --- 0.27103 0.28976 0.31512 0.32030 0.32231 Eigenvalues --- 0.32350 0.32557 0.32654 0.32696 0.32829 Eigenvalues --- 0.32968 0.34276 0.34533 0.34863 0.36934 Eigenvalues --- 0.38596 0.42867 0.45707 0.48166 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-2.59247506D-08. DidBck=F Rises=F RFO-DIIS coefs: 2.12170 -1.23650 -0.27458 0.66711 -0.27773 Iteration 1 RMS(Cart)= 0.00080084 RMS(Int)= 0.00000055 Iteration 2 RMS(Cart)= 0.00000048 RMS(Int)= 0.00000044 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58862 0.00000 0.00010 -0.00003 0.00006 2.58868 R2 2.09673 0.00000 -0.00003 0.00001 -0.00002 2.09672 R3 2.66031 0.00000 -0.00013 0.00004 -0.00009 2.66022 R4 2.83108 0.00000 0.00010 -0.00014 -0.00003 2.83105 R5 2.06073 0.00000 -0.00006 0.00000 -0.00006 2.06067 R6 4.46215 0.00001 -0.00017 0.00015 -0.00003 4.46212 R7 2.83115 -0.00002 -0.00005 0.00005 0.00000 2.83115 R8 2.06067 0.00000 0.00001 0.00002 0.00003 2.06070 R9 2.58876 -0.00001 -0.00012 -0.00004 -0.00015 2.58861 R10 4.46247 -0.00001 0.00083 0.00034 0.00117 4.46364 R11 2.89457 0.00000 0.00003 -0.00002 0.00002 2.89459 R12 2.09529 0.00000 0.00004 -0.00003 0.00002 2.09531 R13 2.11088 0.00000 -0.00004 0.00001 -0.00003 2.11085 R14 2.89463 -0.00002 0.00002 -0.00008 -0.00006 2.89457 R15 2.09534 -0.00002 -0.00004 -0.00001 -0.00005 2.09530 R16 2.11094 -0.00001 -0.00005 0.00001 -0.00004 2.11090 R17 2.09181 0.00000 -0.00003 0.00003 0.00001 2.09182 R18 2.10323 0.00000 0.00000 0.00000 0.00000 2.10323 R19 2.06725 0.00000 0.00000 0.00003 0.00003 2.06728 R20 2.66017 0.00001 0.00017 0.00000 0.00017 2.66034 R21 2.09668 0.00000 -0.00006 0.00004 -0.00002 2.09666 R22 4.74485 -0.00001 -0.00049 -0.00027 -0.00076 4.74409 A1 1.98332 0.00000 -0.00010 -0.00002 -0.00012 1.98320 A2 2.34631 -0.00001 0.00001 0.00003 0.00004 2.34635 A3 1.94591 0.00001 0.00008 -0.00002 0.00006 1.94598 A4 2.26610 0.00000 0.00003 -0.00001 0.00002 2.26612 A5 2.03393 0.00000 -0.00011 0.00002 -0.00009 2.03384 A6 1.39167 0.00000 0.00001 -0.00007 -0.00006 1.39161 A7 1.93839 0.00000 0.00006 -0.00004 0.00002 1.93841 A8 1.49496 -0.00002 -0.00072 -0.00014 -0.00086 1.49410 A9 2.18812 0.00002 0.00095 0.00037 0.00133 2.18944 A10 1.93844 -0.00001 -0.00013 0.00004 -0.00009 1.93836 A11 2.26573 0.00001 0.00024 0.00007 0.00031 2.26604 A12 1.49372 0.00000 -0.00033 -0.00008 -0.00041 1.49331 A13 2.03379 0.00000 0.00002 0.00000 0.00001 2.03380 A14 2.19022 -0.00001 0.00070 0.00002 0.00072 2.19094 A15 2.01751 0.00001 -0.00014 0.00005 -0.00009 2.01743 A16 1.95756 0.00000 0.00027 -0.00007 0.00020 1.95777 A17 1.85658 0.00000 0.00009 -0.00008 0.00001 1.85658 A18 1.93660 0.00000 -0.00005 0.00010 0.00006 1.93666 A19 1.87224 0.00000 0.00010 -0.00004 0.00005 1.87230 A20 1.80669 0.00000 -0.00030 0.00003 -0.00026 1.80643 A21 2.01735 0.00000 0.00004 0.00000 0.00004 2.01738 A22 1.95795 0.00000 -0.00014 0.00006 -0.00008 1.95787 A23 1.85657 0.00000 -0.00006 0.00005 0.00000 1.85656 A24 1.93668 0.00000 0.00013 -0.00005 0.00007 1.93675 A25 1.87230 0.00000 -0.00008 -0.00003 -0.00010 1.87220 A26 1.80631 0.00000 0.00011 -0.00003 0.00008 1.80638 A27 1.99865 0.00001 0.00010 0.00002 0.00012 1.99878 A28 1.90209 0.00000 -0.00005 0.00005 0.00000 1.90209 A29 1.90807 0.00000 0.00005 -0.00003 0.00002 1.90809 A30 1.90213 -0.00001 -0.00001 -0.00003 -0.00004 1.90210 A31 1.90820 -0.00001 -0.00005 -0.00005 -0.00010 1.90809 A32 1.83782 0.00000 -0.00006 0.00004 -0.00002 1.83780 A33 1.96784 0.00000 -0.00002 -0.00001 -0.00003 1.96780 A34 2.34631 0.00000 0.00030 0.00004 0.00034 2.34665 A35 1.96801 -0.00001 -0.00025 -0.00003 -0.00028 1.96773 A36 2.34621 0.00000 0.00008 0.00006 0.00014 2.34635 A37 1.98331 0.00000 0.00004 -0.00005 0.00000 1.98331 A38 1.94605 0.00000 -0.00012 -0.00001 -0.00014 1.94591 A39 1.34779 0.00000 -0.00036 -0.00009 -0.00045 1.34733 A40 2.32471 -0.00001 -0.00016 -0.00013 -0.00029 2.32443 A41 1.74074 0.00000 0.00021 -0.00001 0.00019 1.74093 A42 1.51763 0.00000 0.00030 0.00007 0.00037 1.51800 D1 2.71874 0.00000 -0.00001 0.00005 0.00004 2.71878 D2 -0.07392 0.00001 0.00006 0.00019 0.00025 -0.07367 D3 -2.24771 -0.00001 -0.00100 -0.00020 -0.00120 -2.24891 D4 -0.57037 0.00000 -0.00011 -0.00002 -0.00012 -0.57049 D5 2.92016 0.00001 -0.00003 0.00012 0.00009 2.92025 D6 0.74637 -0.00001 -0.00110 -0.00027 -0.00136 0.74500 D7 3.08720 0.00001 0.00109 0.00037 0.00145 3.08866 D8 -0.10805 0.00001 0.00172 0.00049 0.00221 -0.10584 D9 -0.19961 0.00001 0.00099 0.00030 0.00128 -0.19833 D10 2.88832 0.00001 0.00161 0.00043 0.00204 2.89036 D11 -0.00437 0.00000 -0.00124 -0.00034 -0.00159 -0.00596 D12 2.23944 0.00000 -0.00118 -0.00021 -0.00139 2.23805 D13 -2.08024 0.00000 -0.00135 -0.00026 -0.00161 -2.08184 D14 2.80326 -0.00001 -0.00134 -0.00046 -0.00180 2.80146 D15 -1.23611 -0.00001 -0.00127 -0.00033 -0.00161 -1.23772 D16 0.72740 -0.00001 -0.00144 -0.00038 -0.00182 0.72558 D17 -1.27457 0.00001 -0.00060 -0.00012 -0.00072 -1.27529 D18 0.96925 0.00001 -0.00053 0.00000 -0.00053 0.96872 D19 2.93275 0.00000 -0.00070 -0.00004 -0.00074 2.93201 D20 -1.19242 0.00000 0.00022 -0.00002 0.00020 -1.19222 D21 -0.66937 0.00000 0.00025 0.00001 0.00026 -0.66911 D22 1.10811 0.00000 0.00047 0.00003 0.00050 1.10861 D23 1.63116 0.00000 0.00050 0.00006 0.00056 1.63172 D24 3.07742 0.00000 0.00022 -0.00005 0.00017 3.07759 D25 -2.68272 0.00000 0.00025 -0.00001 0.00023 -2.68248 D26 -2.79951 -0.00001 0.00018 -0.00004 0.00014 -2.79937 D27 1.23955 -0.00001 0.00009 -0.00002 0.00008 1.23963 D28 -0.72368 -0.00001 0.00007 -0.00004 0.00003 -0.72365 D29 0.00646 0.00000 0.00061 0.00036 0.00097 0.00743 D30 -2.23767 0.00001 0.00052 0.00039 0.00091 -2.23676 D31 2.08229 0.00000 0.00050 0.00037 0.00086 2.08315 D32 1.27655 0.00000 -0.00042 -0.00003 -0.00045 1.27610 D33 -0.96758 0.00000 -0.00050 -0.00001 -0.00051 -0.96809 D34 -2.93081 0.00000 -0.00053 -0.00003 -0.00056 -2.93137 D35 0.57156 -0.00001 -0.00101 -0.00046 -0.00147 0.57009 D36 -2.71729 -0.00002 -0.00105 -0.00043 -0.00148 -2.71877 D37 -2.92069 0.00001 -0.00058 -0.00003 -0.00061 -2.92130 D38 0.07364 -0.00001 -0.00062 0.00000 -0.00062 0.07302 D39 -1.10859 -0.00001 -0.00024 -0.00001 -0.00025 -1.10884 D40 -3.07750 0.00000 0.00001 0.00000 0.00001 -3.07749 D41 1.53251 0.00000 0.00076 0.00019 0.00095 1.53346 D42 -2.61542 0.00000 0.00078 0.00020 0.00098 -2.61444 D43 -0.61524 0.00000 0.00072 0.00026 0.00098 -0.61426 D44 -0.72158 0.00000 0.00054 0.00015 0.00068 -0.72090 D45 1.41367 0.00000 0.00056 0.00016 0.00072 1.41439 D46 -2.86933 0.00000 0.00049 0.00022 0.00071 -2.86862 D47 -2.68346 0.00000 0.00086 0.00008 0.00094 -2.68253 D48 -0.54821 0.00000 0.00088 0.00010 0.00098 -0.54723 D49 1.45197 0.00000 0.00081 0.00015 0.00097 1.45294 D50 -1.53450 0.00001 0.00002 -0.00003 -0.00001 -1.53451 D51 2.61345 0.00000 0.00002 -0.00008 -0.00007 2.61339 D52 0.61318 0.00001 0.00012 -0.00009 0.00003 0.61321 D53 0.72006 0.00000 -0.00002 0.00000 -0.00002 0.72004 D54 -1.41517 0.00000 -0.00003 -0.00005 -0.00008 -1.41525 D55 2.86773 0.00000 0.00007 -0.00005 0.00002 2.86775 D56 2.68155 0.00000 0.00012 -0.00007 0.00005 2.68160 D57 0.54632 0.00000 0.00012 -0.00013 -0.00001 0.54631 D58 -1.45396 0.00000 0.00022 -0.00013 0.00009 -1.45388 D59 0.10622 0.00000 -0.00057 -0.00013 -0.00070 0.10552 D60 -2.89039 0.00001 -0.00054 -0.00016 -0.00070 -2.89109 D61 -0.59204 0.00000 -0.00083 -0.00033 -0.00116 -0.59321 D62 -3.08904 0.00000 0.00007 0.00000 0.00006 -3.08897 D63 0.19754 0.00001 0.00010 -0.00003 0.00006 0.19760 D64 2.49588 0.00000 -0.00020 -0.00020 -0.00040 2.49548 D65 0.64129 0.00000 0.00008 0.00009 0.00017 0.64146 D66 2.51948 0.00000 -0.00043 -0.00002 -0.00045 2.51903 Item Value Threshold Converged? Maximum Force 0.000022 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.003608 0.001800 NO RMS Displacement 0.000801 0.001200 YES Predicted change in Energy=-7.416217D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.106534 -1.358064 -0.427187 2 6 0 0.008575 -1.810610 0.227245 3 6 0 -0.196729 1.794900 0.267990 4 6 0 1.380947 -1.215430 0.309347 5 6 0 1.234267 1.357044 0.339263 6 6 0 1.580533 0.095465 -0.457451 7 1 0 -1.831957 -2.159771 -0.676381 8 1 0 1.733864 -1.120343 1.356160 9 1 0 1.596271 1.278164 1.384314 10 1 0 0.024345 -2.869368 0.487799 11 1 0 -0.300431 2.842848 0.551167 12 1 0 2.077584 -1.968041 -0.133366 13 1 0 1.841058 2.193759 -0.084406 14 1 0 2.633339 0.159398 -0.793360 15 1 0 0.975296 0.071812 -1.391185 16 6 0 -1.621063 -0.083750 -0.732264 17 1 0 -2.536181 -0.129065 -1.329972 18 6 0 -1.253969 1.233612 -0.398076 19 1 0 -2.065685 1.953271 -0.630903 20 3 0 -0.641189 -0.055575 1.667098 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.369871 0.000000 3 C 3.354430 3.611581 0.000000 4 C 2.598151 1.498127 3.398950 0.000000 5 C 3.665871 3.398367 1.498181 2.576826 0.000000 6 C 3.055159 2.563783 2.563787 1.531750 1.531743 7 H 1.109536 2.079906 4.382377 3.490872 4.775065 8 H 3.362246 2.174291 3.661960 1.108788 2.724174 9 H 4.187647 3.660616 2.174407 2.723955 1.108783 10 H 2.097648 1.090462 4.674676 2.146562 4.398697 11 H 4.388011 4.674941 1.090475 4.399446 2.146581 12 H 3.255304 2.106092 4.415123 1.117014 3.462767 13 H 4.628309 4.414758 2.106145 3.462559 1.117042 14 H 4.052582 3.436852 3.436658 2.162082 2.162081 15 H 2.703305 2.664090 2.663745 2.171026 2.171022 16 C 1.407725 2.560942 2.560969 3.373087 3.372976 17 H 2.090299 3.424660 3.424640 4.383086 4.383051 18 C 2.596029 3.354449 1.369834 3.666201 2.598118 19 H 3.453464 4.382439 2.079925 4.775355 3.490901 20 Li 2.509791 2.361254 2.362055 2.697737 2.697401 6 7 8 9 10 6 C 0.000000 7 H 4.096231 0.000000 8 H 2.188809 4.233995 0.000000 9 H 2.188863 5.274334 2.402615 0.000000 10 H 3.479290 2.303193 2.595303 4.525121 0.000000 11 H 3.479001 5.373885 4.526947 2.596121 5.721792 12 H 2.147125 3.951725 1.747977 3.615641 2.326806 13 H 2.147061 5.726665 3.615245 1.747962 5.409540 14 H 1.106943 5.033000 2.658426 2.658836 4.197814 15 H 1.112983 3.656717 3.089428 3.089383 3.617379 16 C 3.218363 2.087454 4.085533 4.084844 3.457687 17 H 4.214148 2.246526 5.141130 5.140506 4.167715 18 C 3.055046 3.453486 4.188746 3.361958 4.387859 19 H 4.095905 4.119929 5.275614 4.234004 5.373786 20 Li 3.077754 3.367114 2.621315 2.620125 3.122678 11 12 13 14 15 11 H 0.000000 12 H 5.410008 0.000000 13 H 2.326208 4.168803 0.000000 14 H 4.197101 2.295746 2.295419 0.000000 15 H 3.616469 2.637830 2.638157 1.764701 0.000000 16 C 3.457779 4.193951 4.194407 4.261782 2.683181 17 H 4.167676 5.108867 5.109517 5.205295 3.517751 18 C 2.097603 4.628163 3.255681 4.052326 2.702899 19 H 2.303206 5.726335 3.952105 5.032415 3.655884 20 Li 3.124463 3.780334 3.780055 4.101536 3.461552 16 17 18 19 20 16 C 0.000000 17 H 1.093960 0.000000 18 C 1.407793 2.090308 0.000000 19 H 2.087442 2.246372 1.109506 0.000000 20 Li 2.591888 3.546663 2.510467 3.368302 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 -1.297121 1.274385 -0.135756 2 6 0 -1.805648 0.076742 0.292727 3 6 0 1.805932 0.074528 0.292738 4 6 0 -1.289408 -1.314302 0.085661 5 6 0 1.287418 -1.315857 0.086536 6 6 0 -0.000779 -1.426480 -0.734772 7 1 0 -2.058562 2.077306 -0.216967 8 1 0 -1.203079 -1.874747 1.038478 9 1 0 1.199536 -1.875434 1.039715 10 1 0 -2.860591 0.066243 0.568574 11 1 0 2.861200 0.062496 0.567332 12 1 0 -2.085686 -1.866199 -0.470281 13 1 0 2.083115 -1.869585 -0.468471 14 1 0 -0.001181 -2.392331 -1.275561 15 1 0 -0.000040 -0.645782 -1.528019 16 6 0 0.001164 1.770037 -0.360425 17 1 0 0.001826 2.787578 -0.762119 18 6 0 1.298908 1.272692 -0.135950 19 1 0 2.061366 2.074517 -0.218032 20 3 0 -0.000231 0.328488 1.793598 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2850138 2.1381928 1.3465195 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 217.0529710738 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 47 RedAO= F EigKep= 0.00D+00 NBF= 47 NBsUse= 47 1.00D-04 EigRej= 0.00D+00 NBFU= 47 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ksg115\Desktop\Y3 Comp Lab\further work\oct-li reactants pm6 opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000003 -0.000009 -0.000183 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=903873. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.370935181592E-01 A.U. after 10 cycles NFock= 9 Conv=0.71D-08 -V/T= 1.0013 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 0.000007984 -0.000003361 0.000002141 2 6 -0.000019590 -0.000013588 0.000014918 3 6 0.000017063 0.000002813 -0.000040429 4 6 0.000001774 0.000018394 0.000003514 5 6 -0.000008205 0.000010129 0.000008847 6 6 0.000001606 -0.000009375 0.000005458 7 1 -0.000001910 0.000001883 -0.000002525 8 1 -0.000001397 -0.000000803 0.000000198 9 1 -0.000001370 0.000002080 -0.000002533 10 1 0.000006667 -0.000011403 -0.000016818 11 1 -0.000005416 -0.000006874 0.000018302 12 1 0.000008900 -0.000004785 -0.000008338 13 1 -0.000001723 0.000001486 0.000002282 14 1 0.000005853 -0.000000513 0.000001555 15 1 -0.000004299 -0.000001933 -0.000003936 16 6 -0.000011703 0.000011482 -0.000001003 17 1 -0.000000532 -0.000001940 0.000002833 18 6 0.000028827 -0.000025719 -0.000005714 19 1 -0.000011166 0.000005402 0.000015808 20 3 -0.000011364 0.000026624 0.000005439 ------------------------------------------------------------------- Cartesian Forces: Max 0.000040429 RMS 0.000011372 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000016770 RMS 0.000004771 Search for a local minimum. Step number 8 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 8 DE= -1.87D-07 DEPred=-7.42D-08 R= 2.52D+00 Trust test= 2.52D+00 RLast= 7.68D-03 DXMaxT set to 3.00D-01 ITU= 0 0 0 1 1 1 1 0 Eigenvalues --- 0.00165 0.00334 0.00968 0.01936 0.01993 Eigenvalues --- 0.02176 0.02381 0.02685 0.03189 0.03382 Eigenvalues --- 0.03603 0.04096 0.04415 0.04557 0.04746 Eigenvalues --- 0.04777 0.05309 0.05795 0.06537 0.07178 Eigenvalues --- 0.07690 0.07898 0.08820 0.08916 0.08983 Eigenvalues --- 0.09294 0.09538 0.12681 0.13640 0.15910 Eigenvalues --- 0.15951 0.16105 0.16463 0.19215 0.20709 Eigenvalues --- 0.26945 0.29241 0.31535 0.32075 0.32258 Eigenvalues --- 0.32413 0.32576 0.32647 0.32746 0.32852 Eigenvalues --- 0.32969 0.34241 0.34470 0.35004 0.36586 Eigenvalues --- 0.38031 0.43044 0.45755 0.48240 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-1.03880823D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.57881 -0.58445 -0.39377 0.50003 -0.10061 Iteration 1 RMS(Cart)= 0.00034275 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58868 0.00000 0.00001 0.00001 0.00002 2.58870 R2 2.09672 0.00000 -0.00002 0.00002 0.00000 2.09671 R3 2.66022 0.00000 -0.00003 0.00001 -0.00002 2.66020 R4 2.83105 0.00002 -0.00003 0.00008 0.00005 2.83110 R5 2.06067 0.00001 -0.00001 0.00002 0.00001 2.06069 R6 4.46212 0.00002 0.00016 0.00021 0.00037 4.46249 R7 2.83115 -0.00001 -0.00001 -0.00003 -0.00004 2.83111 R8 2.06070 0.00000 0.00001 -0.00001 0.00001 2.06071 R9 2.58861 0.00000 -0.00004 -0.00003 -0.00007 2.58854 R10 4.46364 0.00000 0.00019 0.00016 0.00035 4.46398 R11 2.89459 0.00000 -0.00005 0.00004 -0.00001 2.89458 R12 2.09531 0.00000 0.00001 0.00000 0.00001 2.09532 R13 2.11085 0.00001 0.00001 0.00004 0.00005 2.11090 R14 2.89457 0.00001 0.00001 0.00002 0.00002 2.89460 R15 2.09530 0.00000 -0.00005 0.00002 -0.00002 2.09527 R16 2.11090 0.00000 -0.00003 0.00002 -0.00001 2.11090 R17 2.09182 0.00001 0.00002 0.00001 0.00003 2.09185 R18 2.10323 0.00001 0.00002 0.00001 0.00003 2.10326 R19 2.06728 0.00000 0.00000 0.00000 0.00001 2.06729 R20 2.66034 -0.00001 0.00003 0.00001 0.00004 2.66039 R21 2.09666 0.00001 0.00001 0.00003 0.00003 2.09670 R22 4.74409 -0.00001 -0.00041 -0.00013 -0.00054 4.74355 A1 1.98320 0.00000 -0.00004 0.00003 -0.00001 1.98318 A2 2.34635 0.00000 0.00001 0.00002 0.00002 2.34637 A3 1.94598 0.00000 0.00003 -0.00004 -0.00002 1.94596 A4 2.26612 0.00000 0.00002 -0.00002 0.00000 2.26611 A5 2.03384 0.00000 -0.00005 0.00000 -0.00005 2.03379 A6 1.39161 0.00000 0.00000 -0.00006 -0.00006 1.39155 A7 1.93841 0.00000 -0.00003 0.00001 -0.00002 1.93839 A8 1.49410 0.00000 -0.00031 -0.00003 -0.00034 1.49375 A9 2.18944 0.00001 0.00059 0.00014 0.00073 2.19017 A10 1.93836 0.00000 -0.00002 0.00002 0.00000 1.93835 A11 2.26604 0.00001 0.00018 0.00000 0.00018 2.26622 A12 1.49331 0.00001 -0.00016 0.00007 -0.00009 1.49322 A13 2.03380 0.00000 0.00002 0.00001 0.00003 2.03383 A14 2.19094 -0.00001 -0.00005 -0.00004 -0.00009 2.19085 A15 2.01743 0.00000 0.00006 -0.00003 0.00003 2.01745 A16 1.95777 0.00000 0.00004 0.00001 0.00005 1.95782 A17 1.85658 0.00000 -0.00001 0.00000 0.00000 1.85658 A18 1.93666 0.00000 0.00002 0.00002 0.00005 1.93671 A19 1.87230 -0.00001 -0.00004 -0.00003 -0.00007 1.87222 A20 1.80643 0.00000 -0.00010 0.00002 -0.00007 1.80636 A21 2.01738 0.00000 -0.00002 0.00002 0.00000 2.01739 A22 1.95787 0.00000 -0.00004 0.00000 -0.00003 1.95783 A23 1.85656 0.00000 0.00001 -0.00002 -0.00002 1.85655 A24 1.93675 0.00000 0.00004 -0.00001 0.00004 1.93678 A25 1.87220 0.00000 -0.00003 0.00003 0.00000 1.87219 A26 1.80638 0.00000 0.00004 -0.00003 0.00001 1.80639 A27 1.99878 0.00000 0.00013 -0.00002 0.00011 1.99889 A28 1.90209 0.00000 -0.00005 0.00002 -0.00004 1.90206 A29 1.90809 0.00000 -0.00003 0.00000 -0.00003 1.90806 A30 1.90210 0.00000 -0.00004 0.00000 -0.00004 1.90206 A31 1.90809 0.00000 -0.00004 0.00000 -0.00004 1.90805 A32 1.83780 0.00000 0.00002 0.00000 0.00002 1.83783 A33 1.96780 0.00000 0.00001 -0.00003 -0.00002 1.96778 A34 2.34665 0.00000 0.00010 0.00001 0.00010 2.34675 A35 1.96773 0.00000 -0.00009 0.00003 -0.00007 1.96766 A36 2.34635 0.00001 0.00008 0.00004 0.00012 2.34647 A37 1.98331 0.00000 -0.00003 -0.00005 -0.00008 1.98323 A38 1.94591 0.00000 -0.00007 0.00001 -0.00006 1.94585 A39 1.34733 0.00000 -0.00008 -0.00001 -0.00009 1.34724 A40 2.32443 -0.00001 -0.00030 -0.00009 -0.00039 2.32403 A41 1.74093 0.00000 0.00006 -0.00004 0.00002 1.74096 A42 1.51800 0.00000 0.00010 0.00000 0.00010 1.51810 D1 2.71878 0.00000 -0.00003 0.00005 0.00002 2.71880 D2 -0.07367 0.00001 0.00018 0.00010 0.00028 -0.07339 D3 -2.24891 0.00000 -0.00047 -0.00003 -0.00050 -2.24941 D4 -0.57049 0.00000 -0.00011 0.00004 -0.00007 -0.57056 D5 2.92025 0.00001 0.00011 0.00008 0.00019 2.92044 D6 0.74500 0.00000 -0.00054 -0.00005 -0.00059 0.74442 D7 3.08866 0.00000 0.00058 0.00008 0.00066 3.08932 D8 -0.10584 0.00000 0.00081 0.00011 0.00092 -0.10492 D9 -0.19833 0.00000 0.00050 0.00007 0.00057 -0.19776 D10 2.89036 0.00000 0.00074 0.00010 0.00083 2.89119 D11 -0.00596 0.00000 -0.00041 -0.00019 -0.00060 -0.00656 D12 2.23805 0.00000 -0.00029 -0.00017 -0.00045 2.23760 D13 -2.08184 0.00000 -0.00039 -0.00013 -0.00052 -2.08236 D14 2.80146 -0.00001 -0.00062 -0.00023 -0.00085 2.80061 D15 -1.23772 -0.00001 -0.00050 -0.00021 -0.00071 -1.23842 D16 0.72558 0.00000 -0.00060 -0.00017 -0.00077 0.72481 D17 -1.27529 0.00000 -0.00012 -0.00009 -0.00021 -1.27550 D18 0.96872 0.00000 0.00000 -0.00007 -0.00007 0.96865 D19 2.93201 0.00001 -0.00010 -0.00003 -0.00013 2.93188 D20 -1.19222 0.00000 0.00008 -0.00004 0.00004 -1.19218 D21 -0.66911 0.00000 0.00012 -0.00002 0.00010 -0.66901 D22 1.10861 0.00000 0.00020 -0.00003 0.00016 1.10877 D23 1.63172 0.00000 0.00023 -0.00002 0.00022 1.63194 D24 3.07759 0.00000 0.00006 -0.00001 0.00004 3.07763 D25 -2.68248 0.00000 0.00009 0.00000 0.00010 -2.68239 D26 -2.79937 -0.00001 -0.00023 -0.00006 -0.00029 -2.79966 D27 1.23963 -0.00001 -0.00024 -0.00007 -0.00031 1.23931 D28 -0.72365 -0.00001 -0.00027 -0.00003 -0.00030 -0.72395 D29 0.00743 0.00000 0.00041 0.00004 0.00045 0.00788 D30 -2.23676 0.00000 0.00039 0.00003 0.00042 -2.23634 D31 2.08315 0.00000 0.00036 0.00007 0.00043 2.08358 D32 1.27610 0.00000 -0.00011 -0.00004 -0.00015 1.27595 D33 -0.96809 0.00000 -0.00012 -0.00006 -0.00018 -0.96827 D34 -2.93137 0.00000 -0.00015 -0.00001 -0.00016 -2.93153 D35 0.57009 0.00000 -0.00058 -0.00012 -0.00070 0.56939 D36 -2.71877 -0.00001 -0.00078 -0.00007 -0.00085 -2.71962 D37 -2.92130 0.00001 0.00008 -0.00001 0.00006 -2.92124 D38 0.07302 0.00000 -0.00012 0.00003 -0.00008 0.07294 D39 -1.10884 -0.00001 -0.00020 0.00007 -0.00012 -1.10896 D40 -3.07749 0.00000 -0.00004 0.00001 -0.00003 -3.07753 D41 1.53346 0.00000 0.00017 0.00012 0.00028 1.53374 D42 -2.61444 0.00000 0.00017 0.00012 0.00029 -2.61415 D43 -0.61426 0.00000 0.00015 0.00013 0.00028 -0.61398 D44 -0.72090 0.00000 0.00004 0.00010 0.00014 -0.72076 D45 1.41439 0.00000 0.00004 0.00010 0.00014 1.41453 D46 -2.86862 0.00000 0.00002 0.00011 0.00014 -2.86848 D47 -2.68253 0.00000 0.00016 0.00008 0.00024 -2.68229 D48 -0.54723 0.00000 0.00016 0.00008 0.00025 -0.54699 D49 1.45294 0.00000 0.00015 0.00009 0.00024 1.45318 D50 -1.53451 0.00000 0.00008 0.00001 0.00009 -1.53442 D51 2.61339 0.00000 0.00009 0.00000 0.00008 2.61347 D52 0.61321 0.00000 0.00010 -0.00001 0.00010 0.61330 D53 0.72004 0.00000 0.00005 0.00002 0.00008 0.72012 D54 -1.41525 0.00000 0.00006 0.00002 0.00008 -1.41518 D55 2.86775 0.00000 0.00008 0.00001 0.00009 2.86784 D56 2.68160 0.00000 0.00011 0.00000 0.00011 2.68170 D57 0.54631 0.00000 0.00011 -0.00001 0.00010 0.54641 D58 -1.45388 0.00000 0.00013 -0.00001 0.00011 -1.45376 D59 0.10552 0.00000 -0.00026 0.00002 -0.00023 0.10529 D60 -2.89109 0.00001 -0.00007 -0.00002 -0.00009 -2.89118 D61 -0.59321 -0.00001 -0.00042 -0.00012 -0.00054 -0.59375 D62 -3.08897 0.00000 -0.00002 0.00005 0.00003 -3.08894 D63 0.19760 0.00001 0.00017 0.00001 0.00018 0.19778 D64 2.49548 0.00000 -0.00019 -0.00009 -0.00028 2.49520 D65 0.64146 0.00000 0.00004 0.00004 0.00008 0.64154 D66 2.51903 0.00000 -0.00015 0.00004 -0.00011 2.51892 Item Value Threshold Converged? Maximum Force 0.000017 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.001642 0.001800 YES RMS Displacement 0.000343 0.001200 YES Predicted change in Energy=-2.724263D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3699 -DE/DX = 0.0 ! ! R2 R(1,7) 1.1095 -DE/DX = 0.0 ! ! R3 R(1,16) 1.4077 -DE/DX = 0.0 ! ! R4 R(2,4) 1.4981 -DE/DX = 0.0 ! ! R5 R(2,10) 1.0905 -DE/DX = 0.0 ! ! R6 R(2,20) 2.3613 -DE/DX = 0.0 ! ! R7 R(3,5) 1.4982 -DE/DX = 0.0 ! ! R8 R(3,11) 1.0905 -DE/DX = 0.0 ! ! R9 R(3,18) 1.3698 -DE/DX = 0.0 ! ! R10 R(3,20) 2.3621 -DE/DX = 0.0 ! ! R11 R(4,6) 1.5318 -DE/DX = 0.0 ! ! R12 R(4,8) 1.1088 -DE/DX = 0.0 ! ! R13 R(4,12) 1.117 -DE/DX = 0.0 ! ! R14 R(5,6) 1.5317 -DE/DX = 0.0 ! ! R15 R(5,9) 1.1088 -DE/DX = 0.0 ! ! R16 R(5,13) 1.117 -DE/DX = 0.0 ! ! R17 R(6,14) 1.1069 -DE/DX = 0.0 ! ! R18 R(6,15) 1.113 -DE/DX = 0.0 ! ! R19 R(16,17) 1.094 -DE/DX = 0.0 ! ! R20 R(16,18) 1.4078 -DE/DX = 0.0 ! ! R21 R(18,19) 1.1095 -DE/DX = 0.0 ! ! R22 R(18,20) 2.5105 -DE/DX = 0.0 ! ! A1 A(2,1,7) 113.6287 -DE/DX = 0.0 ! ! A2 A(2,1,16) 134.4358 -DE/DX = 0.0 ! ! A3 A(7,1,16) 111.4963 -DE/DX = 0.0 ! ! A4 A(1,2,4) 129.8389 -DE/DX = 0.0 ! ! A5 A(1,2,10) 116.5304 -DE/DX = 0.0 ! ! A6 A(1,2,20) 79.7333 -DE/DX = 0.0 ! ! A7 A(4,2,10) 111.0627 -DE/DX = 0.0 ! ! A8 A(4,2,20) 85.6054 -DE/DX = 0.0 ! ! A9 A(10,2,20) 125.4458 -DE/DX = 0.0 ! ! A10 A(5,3,11) 111.0596 -DE/DX = 0.0 ! ! A11 A(5,3,18) 129.8343 -DE/DX = 0.0 ! ! A12 A(5,3,20) 85.5602 -DE/DX = 0.0 ! ! A13 A(11,3,18) 116.5283 -DE/DX = 0.0 ! ! A14 A(11,3,20) 125.5317 -DE/DX = 0.0 ! ! A15 A(2,4,6) 115.59 -DE/DX = 0.0 ! ! A16 A(2,4,8) 112.1717 -DE/DX = 0.0 ! ! A17 A(2,4,12) 106.3743 -DE/DX = 0.0 ! ! A18 A(6,4,8) 110.9624 -DE/DX = 0.0 ! ! A19 A(6,4,12) 107.2747 -DE/DX = 0.0 ! ! A20 A(8,4,12) 103.5008 -DE/DX = 0.0 ! ! A21 A(3,5,6) 115.5875 -DE/DX = 0.0 ! ! A22 A(3,5,9) 112.1775 -DE/DX = 0.0 ! ! A23 A(3,5,13) 106.3733 -DE/DX = 0.0 ! ! A24 A(6,5,9) 110.9675 -DE/DX = 0.0 ! ! A25 A(6,5,13) 107.2689 -DE/DX = 0.0 ! ! A26 A(9,5,13) 103.4981 -DE/DX = 0.0 ! ! A27 A(4,6,5) 114.5214 -DE/DX = 0.0 ! ! A28 A(4,6,14) 108.9818 -DE/DX = 0.0 ! ! A29 A(4,6,15) 109.3255 -DE/DX = 0.0 ! ! A30 A(5,6,14) 108.9822 -DE/DX = 0.0 ! ! A31 A(5,6,15) 109.3258 -DE/DX = 0.0 ! ! A32 A(14,6,15) 105.2983 -DE/DX = 0.0 ! ! A33 A(1,16,17) 112.7469 -DE/DX = 0.0 ! ! A34 A(1,16,18) 134.4533 -DE/DX = 0.0 ! ! A35 A(17,16,18) 112.7426 -DE/DX = 0.0 ! ! A36 A(3,18,16) 134.4357 -DE/DX = 0.0 ! ! A37 A(3,18,19) 113.6352 -DE/DX = 0.0 ! ! A38 A(16,18,19) 111.4924 -DE/DX = 0.0 ! ! A39 A(16,18,20) 77.1964 -DE/DX = 0.0 ! ! A40 A(19,18,20) 133.1798 -DE/DX = 0.0 ! ! A41 A(2,20,3) 99.7481 -DE/DX = 0.0 ! ! A42 A(2,20,18) 86.9751 -DE/DX = 0.0 ! ! D1 D(7,1,2,4) 155.7746 -DE/DX = 0.0 ! ! D2 D(7,1,2,10) -4.2208 -DE/DX = 0.0 ! ! D3 D(7,1,2,20) -128.8531 -DE/DX = 0.0 ! ! D4 D(16,1,2,4) -32.6867 -DE/DX = 0.0 ! ! D5 D(16,1,2,10) 167.3179 -DE/DX = 0.0 ! ! D6 D(16,1,2,20) 42.6856 -DE/DX = 0.0 ! ! D7 D(2,1,16,17) 176.967 -DE/DX = 0.0 ! ! D8 D(2,1,16,18) -6.0643 -DE/DX = 0.0 ! ! D9 D(7,1,16,17) -11.3636 -DE/DX = 0.0 ! ! D10 D(7,1,16,18) 165.6052 -DE/DX = 0.0 ! ! D11 D(1,2,4,6) -0.3414 -DE/DX = 0.0 ! ! D12 D(1,2,4,8) 128.2308 -DE/DX = 0.0 ! ! D13 D(1,2,4,12) -119.2808 -DE/DX = 0.0 ! ! D14 D(10,2,4,6) 160.512 -DE/DX = 0.0 ! ! D15 D(10,2,4,8) -70.9158 -DE/DX = 0.0 ! ! D16 D(10,2,4,12) 41.5726 -DE/DX = 0.0 ! ! D17 D(20,2,4,6) -73.0687 -DE/DX = 0.0 ! ! D18 D(20,2,4,8) 55.5034 -DE/DX = 0.0 ! ! D19 D(20,2,4,12) 167.9919 -DE/DX = 0.0 ! ! D20 D(1,2,20,3) -68.3091 -DE/DX = 0.0 ! ! D21 D(1,2,20,18) -38.337 -DE/DX = 0.0 ! ! D22 D(4,2,20,3) 63.5188 -DE/DX = 0.0 ! ! D23 D(4,2,20,18) 93.4908 -DE/DX = 0.0 ! ! D24 D(10,2,20,3) 176.333 -DE/DX = 0.0 ! ! D25 D(10,2,20,18) -153.695 -DE/DX = 0.0 ! ! D26 D(11,3,5,6) -160.392 -DE/DX = 0.0 ! ! D27 D(11,3,5,9) 71.0254 -DE/DX = 0.0 ! ! D28 D(11,3,5,13) -41.4621 -DE/DX = 0.0 ! ! D29 D(18,3,5,6) 0.4258 -DE/DX = 0.0 ! ! D30 D(18,3,5,9) -128.1569 -DE/DX = 0.0 ! ! D31 D(18,3,5,13) 119.3557 -DE/DX = 0.0 ! ! D32 D(20,3,5,6) 73.1149 -DE/DX = 0.0 ! ! D33 D(20,3,5,9) -55.4677 -DE/DX = 0.0 ! ! D34 D(20,3,5,13) -167.9552 -DE/DX = 0.0 ! ! D35 D(5,3,18,16) 32.6639 -DE/DX = 0.0 ! ! D36 D(5,3,18,19) -155.774 -DE/DX = 0.0 ! ! D37 D(11,3,18,16) -167.3782 -DE/DX = 0.0 ! ! D38 D(11,3,18,19) 4.1839 -DE/DX = 0.0 ! ! D39 D(5,3,20,2) -63.5319 -DE/DX = 0.0 ! ! D40 D(11,3,20,2) -176.3273 -DE/DX = 0.0 ! ! D41 D(2,4,6,5) 87.8606 -DE/DX = 0.0 ! ! D42 D(2,4,6,14) -149.7961 -DE/DX = 0.0 ! ! D43 D(2,4,6,15) -35.1945 -DE/DX = 0.0 ! ! D44 D(8,4,6,5) -41.3046 -DE/DX = 0.0 ! ! D45 D(8,4,6,14) 81.0387 -DE/DX = 0.0 ! ! D46 D(8,4,6,15) -164.3597 -DE/DX = 0.0 ! ! D47 D(12,4,6,5) -153.6975 -DE/DX = 0.0 ! ! D48 D(12,4,6,14) -31.3542 -DE/DX = 0.0 ! ! D49 D(12,4,6,15) 83.2474 -DE/DX = 0.0 ! ! D50 D(3,5,6,4) -87.9209 -DE/DX = 0.0 ! ! D51 D(3,5,6,14) 149.7361 -DE/DX = 0.0 ! ! D52 D(3,5,6,15) 35.1341 -DE/DX = 0.0 ! ! D53 D(9,5,6,4) 41.2551 -DE/DX = 0.0 ! ! D54 D(9,5,6,14) -81.088 -DE/DX = 0.0 ! ! D55 D(9,5,6,15) 164.31 -DE/DX = 0.0 ! ! D56 D(13,5,6,4) 153.6441 -DE/DX = 0.0 ! ! D57 D(13,5,6,14) 31.3011 -DE/DX = 0.0 ! ! D58 D(13,5,6,15) -83.3009 -DE/DX = 0.0 ! ! D59 D(1,16,18,3) 6.046 -DE/DX = 0.0 ! ! D60 D(1,16,18,19) -165.6471 -DE/DX = 0.0 ! ! D61 D(1,16,18,20) -33.9883 -DE/DX = 0.0 ! ! D62 D(17,16,18,3) -176.9852 -DE/DX = 0.0 ! ! D63 D(17,16,18,19) 11.3217 -DE/DX = 0.0 ! ! D64 D(17,16,18,20) 142.9806 -DE/DX = 0.0 ! ! D65 D(16,18,20,2) 36.753 -DE/DX = 0.0 ! ! D66 D(19,18,20,2) 144.3296 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.106534 -1.358064 -0.427187 2 6 0 0.008575 -1.810610 0.227245 3 6 0 -0.196729 1.794900 0.267990 4 6 0 1.380947 -1.215430 0.309347 5 6 0 1.234267 1.357044 0.339263 6 6 0 1.580533 0.095465 -0.457451 7 1 0 -1.831957 -2.159771 -0.676381 8 1 0 1.733864 -1.120343 1.356160 9 1 0 1.596271 1.278164 1.384314 10 1 0 0.024345 -2.869368 0.487799 11 1 0 -0.300431 2.842848 0.551167 12 1 0 2.077584 -1.968041 -0.133366 13 1 0 1.841058 2.193759 -0.084406 14 1 0 2.633339 0.159398 -0.793360 15 1 0 0.975296 0.071812 -1.391185 16 6 0 -1.621063 -0.083750 -0.732264 17 1 0 -2.536181 -0.129065 -1.329972 18 6 0 -1.253969 1.233612 -0.398076 19 1 0 -2.065685 1.953271 -0.630903 20 3 0 -0.641189 -0.055575 1.667098 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.369871 0.000000 3 C 3.354430 3.611581 0.000000 4 C 2.598151 1.498127 3.398950 0.000000 5 C 3.665871 3.398367 1.498181 2.576826 0.000000 6 C 3.055159 2.563783 2.563787 1.531750 1.531743 7 H 1.109536 2.079906 4.382377 3.490872 4.775065 8 H 3.362246 2.174291 3.661960 1.108788 2.724174 9 H 4.187647 3.660616 2.174407 2.723955 1.108783 10 H 2.097648 1.090462 4.674676 2.146562 4.398697 11 H 4.388011 4.674941 1.090475 4.399446 2.146581 12 H 3.255304 2.106092 4.415123 1.117014 3.462767 13 H 4.628309 4.414758 2.106145 3.462559 1.117042 14 H 4.052582 3.436852 3.436658 2.162082 2.162081 15 H 2.703305 2.664090 2.663745 2.171026 2.171022 16 C 1.407725 2.560942 2.560969 3.373087 3.372976 17 H 2.090299 3.424660 3.424640 4.383086 4.383051 18 C 2.596029 3.354449 1.369834 3.666201 2.598118 19 H 3.453464 4.382439 2.079925 4.775355 3.490901 20 Li 2.509791 2.361254 2.362055 2.697737 2.697401 6 7 8 9 10 6 C 0.000000 7 H 4.096231 0.000000 8 H 2.188809 4.233995 0.000000 9 H 2.188863 5.274334 2.402615 0.000000 10 H 3.479290 2.303193 2.595303 4.525121 0.000000 11 H 3.479001 5.373885 4.526947 2.596121 5.721792 12 H 2.147125 3.951725 1.747977 3.615641 2.326806 13 H 2.147061 5.726665 3.615245 1.747962 5.409540 14 H 1.106943 5.033000 2.658426 2.658836 4.197814 15 H 1.112983 3.656717 3.089428 3.089383 3.617379 16 C 3.218363 2.087454 4.085533 4.084844 3.457687 17 H 4.214148 2.246526 5.141130 5.140506 4.167715 18 C 3.055046 3.453486 4.188746 3.361958 4.387859 19 H 4.095905 4.119929 5.275614 4.234004 5.373786 20 Li 3.077754 3.367114 2.621315 2.620125 3.122678 11 12 13 14 15 11 H 0.000000 12 H 5.410008 0.000000 13 H 2.326208 4.168803 0.000000 14 H 4.197101 2.295746 2.295419 0.000000 15 H 3.616469 2.637830 2.638157 1.764701 0.000000 16 C 3.457779 4.193951 4.194407 4.261782 2.683181 17 H 4.167676 5.108867 5.109517 5.205295 3.517751 18 C 2.097603 4.628163 3.255681 4.052326 2.702899 19 H 2.303206 5.726335 3.952105 5.032415 3.655884 20 Li 3.124463 3.780334 3.780055 4.101536 3.461552 16 17 18 19 20 16 C 0.000000 17 H 1.093960 0.000000 18 C 1.407793 2.090308 0.000000 19 H 2.087442 2.246372 1.109506 0.000000 20 Li 2.591888 3.546663 2.510467 3.368302 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 -1.297121 1.274385 -0.135756 2 6 0 -1.805648 0.076742 0.292727 3 6 0 1.805932 0.074528 0.292738 4 6 0 -1.289408 -1.314302 0.085661 5 6 0 1.287418 -1.315857 0.086536 6 6 0 -0.000779 -1.426480 -0.734772 7 1 0 -2.058562 2.077306 -0.216967 8 1 0 -1.203079 -1.874747 1.038478 9 1 0 1.199536 -1.875434 1.039715 10 1 0 -2.860591 0.066243 0.568574 11 1 0 2.861200 0.062496 0.567332 12 1 0 -2.085686 -1.866199 -0.470281 13 1 0 2.083115 -1.869585 -0.468471 14 1 0 -0.001181 -2.392331 -1.275561 15 1 0 -0.000040 -0.645782 -1.528019 16 6 0 0.001164 1.770037 -0.360425 17 1 0 0.001826 2.787578 -0.762119 18 6 0 1.298908 1.272692 -0.135950 19 1 0 2.061366 2.074517 -0.218032 20 3 0 -0.000231 0.328488 1.793598 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2850138 2.1381928 1.3465195 ********************************************************************** 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 -- -1.04767 -0.96291 -0.95695 -0.86642 -0.82904 Alpha occ. eigenvalues -- -0.72545 -0.67518 -0.61064 -0.58486 -0.53564 Alpha occ. eigenvalues -- -0.52091 -0.50761 -0.49805 -0.48231 -0.43247 Alpha occ. eigenvalues -- -0.41667 -0.41155 -0.40128 -0.39365 -0.39168 Alpha occ. eigenvalues -- -0.32953 -0.24686 Alpha virt. eigenvalues -- 0.04293 0.09791 0.10769 0.17297 0.17927 Alpha virt. eigenvalues -- 0.18676 0.18949 0.19008 0.19159 0.19296 Alpha virt. eigenvalues -- 0.21765 0.21832 0.22046 0.22077 0.23015 Alpha virt. eigenvalues -- 0.23773 0.23915 0.24841 0.25141 0.25241 Alpha virt. eigenvalues -- 0.25672 0.26735 0.26946 0.27211 0.28910 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.886006 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.596399 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.596090 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.181413 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.181505 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.288316 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 Li 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.901327 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.911078 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.911084 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.852287 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.852275 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.873597 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 Li 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.873589 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.881005 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.827437 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.649013 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.839349 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.886106 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 Li 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 1 C 0.000000 0.000000 2 C 0.000000 0.000000 3 C 0.000000 0.000000 4 C 0.000000 0.000000 5 C 0.000000 0.000000 6 C 0.000000 0.000000 7 H 0.000000 0.000000 8 H 0.000000 0.000000 9 H 0.000000 0.000000 10 H 0.000000 0.000000 11 H 0.000000 0.000000 12 H 0.000000 0.000000 13 H 0.000000 0.000000 14 H 0.000000 0.000000 15 H 0.000000 0.000000 16 C 0.000000 0.000000 17 H 0.000000 0.000000 18 C 0.000000 0.000000 19 H 0.901297 0.000000 20 Li 0.000000 0.110828 Mulliken charges: 1 1 C 0.113994 2 C -0.596399 3 C -0.596090 4 C -0.181413 5 C -0.181505 6 C -0.288316 7 H 0.098673 8 H 0.088922 9 H 0.088916 10 H 0.147713 11 H 0.147725 12 H 0.126403 13 H 0.126411 14 H 0.118995 15 H 0.172563 16 C -0.649013 17 H 0.160651 18 C 0.113894 19 H 0.098703 20 Li 0.889172 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.212667 2 C -0.448686 3 C -0.448364 4 C 0.033912 5 C 0.033822 6 C 0.003242 16 C -0.488362 18 C 0.212597 20 Li 0.889172 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0005 Y= -0.6739 Z= 5.6598 Tot= 5.6998 N-N= 2.170529710738D+02 E-N=-3.808949038056D+02 KE=-2.748220726864D+01 1|1| IMPERIAL COLLEGE-CHWS-294|FOpt|RPM6|ZDO|C8H11Li1|KSG115|19-Dec-20 17|0||# opt freq pm6 geom=connectivity integral=grid=ultrafine||Title Card Required||0,1|C,-1.1065338682,-1.3580643509,-0.4271866928|C,0.008 5751169,-1.8106097926,0.2272447104|C,-0.1967290456,1.794900481,0.26798 97483|C,1.3809469151,-1.215429945,0.3093468249|C,1.2342666243,1.357044 3525,0.339262927|C,1.5805333769,0.0954650783,-0.4574506796|H,-1.831956 6162,-2.1597708082,-0.6763807432|H,1.733864292,-1.120342889,1.35616029 05|H,1.5962710838,1.2781642032,1.3843135083|H,0.0243449444,-2.86936847 51,0.4877994578|H,-0.3004306949,2.842847599,0.5511666517|H,2.077583730 4,-1.9680408565,-0.1333662245|H,1.8410578592,2.1937590592,-0.084406346 4|H,2.6333387568,0.1593979356,-0.793360226|H,0.9752964104,0.0718121576 ,-1.3911846975|C,-1.6210631371,-0.0837495065,-0.7322643637|H,-2.536180 6434,-0.1290653461,-1.3299717832|C,-1.2539685204,1.2336115911,-0.39807 60852|H,-2.0656854894,1.9532710815,-0.6309029203|Li,-0.6411890949,-0.0 555745691,1.6670976432||Version=EM64W-G09RevD.01|State=1-A|HF=0.037093 5|RMSD=7.122e-009|RMSF=1.137e-005|Dipole=-0.1854557,-0.0358523,2.23450 35|PG=C01 [X(C8H11Li1)]||@ HE WHO LAUGHS LAST PROBABLY DIDN'T GET THE JOKE. Job cpu time: 0 days 0 hours 1 minutes 57.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Dec 19 12:51:43 2017. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ksg115\Desktop\Y3 Comp Lab\further work\oct-li reactants pm6 opt.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.1065338682,-1.3580643509,-0.4271866928 C,0,0.0085751169,-1.8106097926,0.2272447104 C,0,-0.1967290456,1.794900481,0.2679897483 C,0,1.3809469151,-1.215429945,0.3093468249 C,0,1.2342666243,1.3570443525,0.339262927 C,0,1.5805333769,0.0954650783,-0.4574506796 H,0,-1.8319566162,-2.1597708082,-0.6763807432 H,0,1.733864292,-1.120342889,1.3561602905 H,0,1.5962710838,1.2781642032,1.3843135083 H,0,0.0243449444,-2.8693684751,0.4877994578 H,0,-0.3004306949,2.842847599,0.5511666517 H,0,2.0775837304,-1.9680408565,-0.1333662245 H,0,1.8410578592,2.1937590592,-0.0844063464 H,0,2.6333387568,0.1593979356,-0.793360226 H,0,0.9752964104,0.0718121576,-1.3911846975 C,0,-1.6210631371,-0.0837495065,-0.7322643637 H,0,-2.5361806434,-0.1290653461,-1.3299717832 C,0,-1.2539685204,1.2336115911,-0.3980760852 H,0,-2.0656854894,1.9532710815,-0.6309029203 Li,0,-0.6411890949,-0.0555745691,1.6670976432 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3699 calculate D2E/DX2 analytically ! ! R2 R(1,7) 1.1095 calculate D2E/DX2 analytically ! ! R3 R(1,16) 1.4077 calculate D2E/DX2 analytically ! ! R4 R(2,4) 1.4981 calculate D2E/DX2 analytically ! ! R5 R(2,10) 1.0905 calculate D2E/DX2 analytically ! ! R6 R(2,20) 2.3613 calculate D2E/DX2 analytically ! ! R7 R(3,5) 1.4982 calculate D2E/DX2 analytically ! ! R8 R(3,11) 1.0905 calculate D2E/DX2 analytically ! ! R9 R(3,18) 1.3698 calculate D2E/DX2 analytically ! ! R10 R(3,20) 2.3621 calculate D2E/DX2 analytically ! ! R11 R(4,6) 1.5318 calculate D2E/DX2 analytically ! ! R12 R(4,8) 1.1088 calculate D2E/DX2 analytically ! ! R13 R(4,12) 1.117 calculate D2E/DX2 analytically ! ! R14 R(5,6) 1.5317 calculate D2E/DX2 analytically ! ! R15 R(5,9) 1.1088 calculate D2E/DX2 analytically ! ! R16 R(5,13) 1.117 calculate D2E/DX2 analytically ! ! R17 R(6,14) 1.1069 calculate D2E/DX2 analytically ! ! R18 R(6,15) 1.113 calculate D2E/DX2 analytically ! ! R19 R(16,17) 1.094 calculate D2E/DX2 analytically ! ! R20 R(16,18) 1.4078 calculate D2E/DX2 analytically ! ! R21 R(18,19) 1.1095 calculate D2E/DX2 analytically ! ! R22 R(18,20) 2.5105 calculate D2E/DX2 analytically ! ! A1 A(2,1,7) 113.6287 calculate D2E/DX2 analytically ! ! A2 A(2,1,16) 134.4358 calculate D2E/DX2 analytically ! ! A3 A(7,1,16) 111.4963 calculate D2E/DX2 analytically ! ! A4 A(1,2,4) 129.8389 calculate D2E/DX2 analytically ! ! A5 A(1,2,10) 116.5304 calculate D2E/DX2 analytically ! ! A6 A(1,2,20) 79.7333 calculate D2E/DX2 analytically ! ! A7 A(4,2,10) 111.0627 calculate D2E/DX2 analytically ! ! A8 A(4,2,20) 85.6054 calculate D2E/DX2 analytically ! ! A9 A(10,2,20) 125.4458 calculate D2E/DX2 analytically ! ! A10 A(5,3,11) 111.0596 calculate D2E/DX2 analytically ! ! A11 A(5,3,18) 129.8343 calculate D2E/DX2 analytically ! ! A12 A(5,3,20) 85.5602 calculate D2E/DX2 analytically ! ! A13 A(11,3,18) 116.5283 calculate D2E/DX2 analytically ! ! A14 A(11,3,20) 125.5317 calculate D2E/DX2 analytically ! ! A15 A(2,4,6) 115.59 calculate D2E/DX2 analytically ! ! A16 A(2,4,8) 112.1717 calculate D2E/DX2 analytically ! ! A17 A(2,4,12) 106.3743 calculate D2E/DX2 analytically ! ! A18 A(6,4,8) 110.9624 calculate D2E/DX2 analytically ! ! A19 A(6,4,12) 107.2747 calculate D2E/DX2 analytically ! ! A20 A(8,4,12) 103.5008 calculate D2E/DX2 analytically ! ! A21 A(3,5,6) 115.5875 calculate D2E/DX2 analytically ! ! A22 A(3,5,9) 112.1775 calculate D2E/DX2 analytically ! ! A23 A(3,5,13) 106.3733 calculate D2E/DX2 analytically ! ! A24 A(6,5,9) 110.9675 calculate D2E/DX2 analytically ! ! A25 A(6,5,13) 107.2689 calculate D2E/DX2 analytically ! ! A26 A(9,5,13) 103.4981 calculate D2E/DX2 analytically ! ! A27 A(4,6,5) 114.5214 calculate D2E/DX2 analytically ! ! A28 A(4,6,14) 108.9818 calculate D2E/DX2 analytically ! ! A29 A(4,6,15) 109.3255 calculate D2E/DX2 analytically ! ! A30 A(5,6,14) 108.9822 calculate D2E/DX2 analytically ! ! A31 A(5,6,15) 109.3258 calculate D2E/DX2 analytically ! ! A32 A(14,6,15) 105.2983 calculate D2E/DX2 analytically ! ! A33 A(1,16,17) 112.7469 calculate D2E/DX2 analytically ! ! A34 A(1,16,18) 134.4533 calculate D2E/DX2 analytically ! ! A35 A(17,16,18) 112.7426 calculate D2E/DX2 analytically ! ! A36 A(3,18,16) 134.4357 calculate D2E/DX2 analytically ! ! A37 A(3,18,19) 113.6352 calculate D2E/DX2 analytically ! ! A38 A(16,18,19) 111.4924 calculate D2E/DX2 analytically ! ! A39 A(16,18,20) 77.1964 calculate D2E/DX2 analytically ! ! A40 A(19,18,20) 133.1798 calculate D2E/DX2 analytically ! ! A41 A(2,20,3) 99.7481 calculate D2E/DX2 analytically ! ! A42 A(2,20,18) 86.9751 calculate D2E/DX2 analytically ! ! D1 D(7,1,2,4) 155.7746 calculate D2E/DX2 analytically ! ! D2 D(7,1,2,10) -4.2208 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,20) -128.8531 calculate D2E/DX2 analytically ! ! D4 D(16,1,2,4) -32.6867 calculate D2E/DX2 analytically ! ! D5 D(16,1,2,10) 167.3179 calculate D2E/DX2 analytically ! ! D6 D(16,1,2,20) 42.6856 calculate D2E/DX2 analytically ! ! D7 D(2,1,16,17) 176.967 calculate D2E/DX2 analytically ! ! D8 D(2,1,16,18) -6.0643 calculate D2E/DX2 analytically ! ! D9 D(7,1,16,17) -11.3636 calculate D2E/DX2 analytically ! ! D10 D(7,1,16,18) 165.6052 calculate D2E/DX2 analytically ! ! D11 D(1,2,4,6) -0.3414 calculate D2E/DX2 analytically ! ! D12 D(1,2,4,8) 128.2308 calculate D2E/DX2 analytically ! ! D13 D(1,2,4,12) -119.2808 calculate D2E/DX2 analytically ! ! D14 D(10,2,4,6) 160.512 calculate D2E/DX2 analytically ! ! D15 D(10,2,4,8) -70.9158 calculate D2E/DX2 analytically ! ! D16 D(10,2,4,12) 41.5726 calculate D2E/DX2 analytically ! ! D17 D(20,2,4,6) -73.0687 calculate D2E/DX2 analytically ! ! D18 D(20,2,4,8) 55.5034 calculate D2E/DX2 analytically ! ! D19 D(20,2,4,12) 167.9919 calculate D2E/DX2 analytically ! ! D20 D(1,2,20,3) -68.3091 calculate D2E/DX2 analytically ! ! D21 D(1,2,20,18) -38.337 calculate D2E/DX2 analytically ! ! D22 D(4,2,20,3) 63.5188 calculate D2E/DX2 analytically ! ! D23 D(4,2,20,18) 93.4908 calculate D2E/DX2 analytically ! ! D24 D(10,2,20,3) 176.333 calculate D2E/DX2 analytically ! ! D25 D(10,2,20,18) -153.695 calculate D2E/DX2 analytically ! ! D26 D(11,3,5,6) -160.392 calculate D2E/DX2 analytically ! ! D27 D(11,3,5,9) 71.0254 calculate D2E/DX2 analytically ! ! D28 D(11,3,5,13) -41.4621 calculate D2E/DX2 analytically ! ! D29 D(18,3,5,6) 0.4258 calculate D2E/DX2 analytically ! ! D30 D(18,3,5,9) -128.1569 calculate D2E/DX2 analytically ! ! D31 D(18,3,5,13) 119.3557 calculate D2E/DX2 analytically ! ! D32 D(20,3,5,6) 73.1149 calculate D2E/DX2 analytically ! ! D33 D(20,3,5,9) -55.4677 calculate D2E/DX2 analytically ! ! D34 D(20,3,5,13) -167.9552 calculate D2E/DX2 analytically ! ! D35 D(5,3,18,16) 32.6639 calculate D2E/DX2 analytically ! ! D36 D(5,3,18,19) -155.774 calculate D2E/DX2 analytically ! ! D37 D(11,3,18,16) -167.3782 calculate D2E/DX2 analytically ! ! D38 D(11,3,18,19) 4.1839 calculate D2E/DX2 analytically ! ! D39 D(5,3,20,2) -63.5319 calculate D2E/DX2 analytically ! ! D40 D(11,3,20,2) -176.3273 calculate D2E/DX2 analytically ! ! D41 D(2,4,6,5) 87.8606 calculate D2E/DX2 analytically ! ! D42 D(2,4,6,14) -149.7961 calculate D2E/DX2 analytically ! ! D43 D(2,4,6,15) -35.1945 calculate D2E/DX2 analytically ! ! D44 D(8,4,6,5) -41.3046 calculate D2E/DX2 analytically ! ! D45 D(8,4,6,14) 81.0387 calculate D2E/DX2 analytically ! ! D46 D(8,4,6,15) -164.3597 calculate D2E/DX2 analytically ! ! D47 D(12,4,6,5) -153.6975 calculate D2E/DX2 analytically ! ! D48 D(12,4,6,14) -31.3542 calculate D2E/DX2 analytically ! ! D49 D(12,4,6,15) 83.2474 calculate D2E/DX2 analytically ! ! D50 D(3,5,6,4) -87.9209 calculate D2E/DX2 analytically ! ! D51 D(3,5,6,14) 149.7361 calculate D2E/DX2 analytically ! ! D52 D(3,5,6,15) 35.1341 calculate D2E/DX2 analytically ! ! D53 D(9,5,6,4) 41.2551 calculate D2E/DX2 analytically ! ! D54 D(9,5,6,14) -81.088 calculate D2E/DX2 analytically ! ! D55 D(9,5,6,15) 164.31 calculate D2E/DX2 analytically ! ! D56 D(13,5,6,4) 153.6441 calculate D2E/DX2 analytically ! ! D57 D(13,5,6,14) 31.3011 calculate D2E/DX2 analytically ! ! D58 D(13,5,6,15) -83.3009 calculate D2E/DX2 analytically ! ! D59 D(1,16,18,3) 6.046 calculate D2E/DX2 analytically ! ! D60 D(1,16,18,19) -165.6471 calculate D2E/DX2 analytically ! ! D61 D(1,16,18,20) -33.9883 calculate D2E/DX2 analytically ! ! D62 D(17,16,18,3) -176.9852 calculate D2E/DX2 analytically ! ! D63 D(17,16,18,19) 11.3217 calculate D2E/DX2 analytically ! ! D64 D(17,16,18,20) 142.9806 calculate D2E/DX2 analytically ! ! D65 D(16,18,20,2) 36.753 calculate D2E/DX2 analytically ! ! D66 D(19,18,20,2) 144.3296 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 -1.106534 -1.358064 -0.427187 2 6 0 0.008575 -1.810610 0.227245 3 6 0 -0.196729 1.794900 0.267990 4 6 0 1.380947 -1.215430 0.309347 5 6 0 1.234267 1.357044 0.339263 6 6 0 1.580533 0.095465 -0.457451 7 1 0 -1.831957 -2.159771 -0.676381 8 1 0 1.733864 -1.120343 1.356160 9 1 0 1.596271 1.278164 1.384314 10 1 0 0.024345 -2.869368 0.487799 11 1 0 -0.300431 2.842848 0.551167 12 1 0 2.077584 -1.968041 -0.133366 13 1 0 1.841058 2.193759 -0.084406 14 1 0 2.633339 0.159398 -0.793360 15 1 0 0.975296 0.071812 -1.391185 16 6 0 -1.621063 -0.083750 -0.732264 17 1 0 -2.536181 -0.129065 -1.329972 18 6 0 -1.253969 1.233612 -0.398076 19 1 0 -2.065685 1.953271 -0.630903 20 3 0 -0.641189 -0.055575 1.667098 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.369871 0.000000 3 C 3.354430 3.611581 0.000000 4 C 2.598151 1.498127 3.398950 0.000000 5 C 3.665871 3.398367 1.498181 2.576826 0.000000 6 C 3.055159 2.563783 2.563787 1.531750 1.531743 7 H 1.109536 2.079906 4.382377 3.490872 4.775065 8 H 3.362246 2.174291 3.661960 1.108788 2.724174 9 H 4.187647 3.660616 2.174407 2.723955 1.108783 10 H 2.097648 1.090462 4.674676 2.146562 4.398697 11 H 4.388011 4.674941 1.090475 4.399446 2.146581 12 H 3.255304 2.106092 4.415123 1.117014 3.462767 13 H 4.628309 4.414758 2.106145 3.462559 1.117042 14 H 4.052582 3.436852 3.436658 2.162082 2.162081 15 H 2.703305 2.664090 2.663745 2.171026 2.171022 16 C 1.407725 2.560942 2.560969 3.373087 3.372976 17 H 2.090299 3.424660 3.424640 4.383086 4.383051 18 C 2.596029 3.354449 1.369834 3.666201 2.598118 19 H 3.453464 4.382439 2.079925 4.775355 3.490901 20 Li 2.509791 2.361254 2.362055 2.697737 2.697401 6 7 8 9 10 6 C 0.000000 7 H 4.096231 0.000000 8 H 2.188809 4.233995 0.000000 9 H 2.188863 5.274334 2.402615 0.000000 10 H 3.479290 2.303193 2.595303 4.525121 0.000000 11 H 3.479001 5.373885 4.526947 2.596121 5.721792 12 H 2.147125 3.951725 1.747977 3.615641 2.326806 13 H 2.147061 5.726665 3.615245 1.747962 5.409540 14 H 1.106943 5.033000 2.658426 2.658836 4.197814 15 H 1.112983 3.656717 3.089428 3.089383 3.617379 16 C 3.218363 2.087454 4.085533 4.084844 3.457687 17 H 4.214148 2.246526 5.141130 5.140506 4.167715 18 C 3.055046 3.453486 4.188746 3.361958 4.387859 19 H 4.095905 4.119929 5.275614 4.234004 5.373786 20 Li 3.077754 3.367114 2.621315 2.620125 3.122678 11 12 13 14 15 11 H 0.000000 12 H 5.410008 0.000000 13 H 2.326208 4.168803 0.000000 14 H 4.197101 2.295746 2.295419 0.000000 15 H 3.616469 2.637830 2.638157 1.764701 0.000000 16 C 3.457779 4.193951 4.194407 4.261782 2.683181 17 H 4.167676 5.108867 5.109517 5.205295 3.517751 18 C 2.097603 4.628163 3.255681 4.052326 2.702899 19 H 2.303206 5.726335 3.952105 5.032415 3.655884 20 Li 3.124463 3.780334 3.780055 4.101536 3.461552 16 17 18 19 20 16 C 0.000000 17 H 1.093960 0.000000 18 C 1.407793 2.090308 0.000000 19 H 2.087442 2.246372 1.109506 0.000000 20 Li 2.591888 3.546663 2.510467 3.368302 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 -1.297121 1.274385 -0.135756 2 6 0 -1.805648 0.076742 0.292727 3 6 0 1.805932 0.074528 0.292738 4 6 0 -1.289408 -1.314302 0.085661 5 6 0 1.287418 -1.315857 0.086536 6 6 0 -0.000779 -1.426480 -0.734772 7 1 0 -2.058562 2.077306 -0.216967 8 1 0 -1.203079 -1.874747 1.038478 9 1 0 1.199536 -1.875434 1.039715 10 1 0 -2.860591 0.066243 0.568574 11 1 0 2.861200 0.062496 0.567332 12 1 0 -2.085686 -1.866199 -0.470281 13 1 0 2.083115 -1.869585 -0.468471 14 1 0 -0.001181 -2.392331 -1.275561 15 1 0 -0.000040 -0.645782 -1.528019 16 6 0 0.001164 1.770037 -0.360425 17 1 0 0.001826 2.787578 -0.762119 18 6 0 1.298908 1.272692 -0.135950 19 1 0 2.061366 2.074517 -0.218032 20 3 0 -0.000231 0.328488 1.793598 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2850138 2.1381928 1.3465195 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 217.0529710738 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 47 RedAO= F EigKep= 0.00D+00 NBF= 47 NBsUse= 47 1.00D-04 EigRej= 0.00D+00 NBFU= 47 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ksg115\Desktop\Y3 Comp Lab\further work\oct-li reactants pm6 opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=903873. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.370935181588E-01 A.U. after 2 cycles NFock= 1 Conv=0.11D-08 -V/T= 1.0013 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=2.84D-01 Max=5.52D+00 NDo= 63 AX will form 63 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 63 RMS=5.06D-02 Max=5.90D-01 NDo= 63 LinEq1: Iter= 2 NonCon= 63 RMS=1.04D-02 Max=9.02D-02 NDo= 63 LinEq1: Iter= 3 NonCon= 63 RMS=1.12D-03 Max=6.40D-03 NDo= 63 LinEq1: Iter= 4 NonCon= 63 RMS=1.55D-04 Max=8.57D-04 NDo= 63 LinEq1: Iter= 5 NonCon= 63 RMS=2.30D-05 Max=2.11D-04 NDo= 63 LinEq1: Iter= 6 NonCon= 63 RMS=2.64D-06 Max=1.75D-05 NDo= 63 LinEq1: Iter= 7 NonCon= 34 RMS=3.94D-07 Max=2.29D-06 NDo= 63 LinEq1: Iter= 8 NonCon= 3 RMS=6.03D-08 Max=3.02D-07 NDo= 63 LinEq1: Iter= 9 NonCon= 0 RMS=7.51D-09 Max=4.11D-08 NDo= 63 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 75.77 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 -- -1.04767 -0.96291 -0.95695 -0.86642 -0.82904 Alpha occ. eigenvalues -- -0.72545 -0.67518 -0.61064 -0.58486 -0.53564 Alpha occ. eigenvalues -- -0.52091 -0.50761 -0.49805 -0.48231 -0.43247 Alpha occ. eigenvalues -- -0.41667 -0.41155 -0.40128 -0.39365 -0.39168 Alpha occ. eigenvalues -- -0.32953 -0.24686 Alpha virt. eigenvalues -- 0.04293 0.09791 0.10769 0.17297 0.17927 Alpha virt. eigenvalues -- 0.18676 0.18949 0.19008 0.19159 0.19296 Alpha virt. eigenvalues -- 0.21765 0.21832 0.22046 0.22077 0.23015 Alpha virt. eigenvalues -- 0.23773 0.23915 0.24841 0.25141 0.25241 Alpha virt. eigenvalues -- 0.25672 0.26735 0.26946 0.27211 0.28910 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.886006 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.596399 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.596090 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.181413 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.181505 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.288316 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 Li 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.901327 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.911078 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.911084 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.852287 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.852275 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.873597 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 Li 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.873589 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.881005 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.827437 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.649013 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.839349 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.886106 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 Li 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 1 C 0.000000 0.000000 2 C 0.000000 0.000000 3 C 0.000000 0.000000 4 C 0.000000 0.000000 5 C 0.000000 0.000000 6 C 0.000000 0.000000 7 H 0.000000 0.000000 8 H 0.000000 0.000000 9 H 0.000000 0.000000 10 H 0.000000 0.000000 11 H 0.000000 0.000000 12 H 0.000000 0.000000 13 H 0.000000 0.000000 14 H 0.000000 0.000000 15 H 0.000000 0.000000 16 C 0.000000 0.000000 17 H 0.000000 0.000000 18 C 0.000000 0.000000 19 H 0.901297 0.000000 20 Li 0.000000 0.110828 Mulliken charges: 1 1 C 0.113994 2 C -0.596399 3 C -0.596090 4 C -0.181413 5 C -0.181505 6 C -0.288316 7 H 0.098673 8 H 0.088922 9 H 0.088916 10 H 0.147713 11 H 0.147725 12 H 0.126403 13 H 0.126411 14 H 0.118995 15 H 0.172563 16 C -0.649013 17 H 0.160651 18 C 0.113894 19 H 0.098703 20 Li 0.889172 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.212667 2 C -0.448686 3 C -0.448364 4 C 0.033912 5 C 0.033822 6 C 0.003242 16 C -0.488362 18 C 0.212597 20 Li 0.889172 APT charges: 1 1 C 0.899066 2 C -0.827738 3 C -0.827390 4 C -0.140712 5 C -0.140805 6 C -0.258804 7 H 0.081781 8 H 0.064960 9 H 0.064938 10 H 0.200161 11 H 0.200163 12 H 0.115135 13 H 0.115164 14 H 0.111290 15 H 0.141673 16 C -1.619361 17 H 0.207486 18 C 0.898760 19 H 0.081852 20 Li 0.632344 Sum of APT charges = -0.00004 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.980847 2 C -0.627577 3 C -0.627227 4 C 0.039383 5 C 0.039297 6 C -0.005842 16 C -1.411875 18 C 0.980612 20 Li 0.632344 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0005 Y= -0.6739 Z= 5.6598 Tot= 5.6998 N-N= 2.170529710738D+02 E-N=-3.808949038025D+02 KE=-2.748220727220D+01 Exact polarizability: 111.122 -0.016 79.290 -0.009 -13.530 36.887 Approx polarizability: 69.718 -0.004 58.934 -0.009 -12.772 26.658 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 --- -2.5241 -1.0409 -0.9104 -0.0077 0.1817 0.5551 Low frequencies --- 119.6141 138.0536 232.6507 Diagonal vibrational polarizability: 53.1400375 30.1283548 40.1704800 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 -- 119.6141 138.0536 232.6507 Red. masses -- 2.7890 2.0771 3.2112 Frc consts -- 0.0235 0.0233 0.1024 IR Inten -- 2.5763 0.1908 51.6342 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 0.00 0.00 0.01 0.11 -0.04 0.05 0.15 2 6 0.10 0.02 0.18 0.03 -0.02 0.06 -0.10 0.00 -0.19 3 6 -0.10 0.02 0.18 0.03 0.02 -0.06 -0.10 0.00 0.19 4 6 0.00 0.02 -0.05 -0.05 -0.01 -0.17 0.03 0.03 -0.01 5 6 0.00 0.02 -0.05 -0.05 0.01 0.17 0.03 -0.03 0.01 6 6 0.00 0.04 -0.06 0.06 0.00 0.00 0.03 0.00 0.00 7 1 0.02 -0.01 0.05 0.00 0.03 0.26 0.04 0.15 0.43 8 1 -0.04 -0.14 -0.14 -0.22 -0.19 -0.25 0.08 0.18 0.08 9 1 0.04 -0.14 -0.14 -0.22 0.19 0.25 0.08 -0.18 -0.08 10 1 0.16 0.04 0.41 0.06 -0.03 0.18 -0.12 -0.05 -0.26 11 1 -0.16 0.04 0.41 0.06 0.03 -0.18 -0.12 0.05 0.26 12 1 -0.04 0.17 -0.15 -0.02 0.17 -0.39 0.07 -0.13 0.09 13 1 0.04 0.17 -0.15 -0.02 -0.17 0.39 0.07 0.13 -0.09 14 1 0.00 0.06 -0.08 0.13 0.00 0.00 0.01 0.00 0.00 15 1 0.00 0.07 -0.03 0.14 0.00 0.00 0.05 0.00 0.00 16 6 0.00 -0.06 -0.23 -0.02 0.00 0.00 0.00 0.00 0.00 17 1 0.00 -0.15 -0.46 -0.04 0.00 0.00 -0.04 0.00 0.00 18 6 -0.03 0.00 0.00 0.00 -0.01 -0.11 -0.04 -0.05 -0.15 19 1 -0.02 -0.01 0.05 0.00 -0.03 -0.26 0.04 -0.15 -0.43 20 3 0.00 -0.10 0.09 0.03 0.00 0.00 0.31 0.00 0.00 4 5 6 A A A Frequencies -- 241.7127 276.2255 330.8225 Red. masses -- 3.4968 3.7179 5.6836 Frc consts -- 0.1204 0.1671 0.3665 IR Inten -- 45.2400 11.5562 1.1054 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.08 -0.01 -0.05 -0.05 -0.02 -0.18 0.19 0.00 2 6 0.01 0.07 -0.03 -0.17 0.01 0.00 -0.01 0.14 0.07 3 6 -0.01 0.07 -0.03 0.17 0.01 0.00 -0.01 -0.14 -0.07 4 6 -0.07 0.03 0.01 -0.03 0.05 0.06 0.19 0.21 -0.01 5 6 0.07 0.03 0.01 0.03 0.05 0.06 0.19 -0.21 0.01 6 6 0.00 -0.16 0.14 0.00 0.28 0.07 0.19 0.00 0.00 7 1 0.01 0.07 0.01 0.03 0.01 -0.09 -0.17 0.17 -0.01 8 1 -0.29 -0.02 0.00 0.00 0.04 0.05 0.16 0.18 -0.02 9 1 0.28 -0.02 0.00 0.00 0.04 0.05 0.16 -0.18 0.02 10 1 0.00 0.11 -0.05 -0.17 0.02 -0.08 0.02 -0.03 0.14 11 1 0.00 0.11 -0.05 0.17 0.02 -0.08 0.02 0.03 -0.14 12 1 -0.07 0.14 -0.12 0.06 -0.06 0.04 0.20 0.20 -0.03 13 1 0.07 0.14 -0.12 -0.06 -0.06 0.04 0.20 -0.20 0.03 14 1 0.00 -0.31 0.39 0.00 0.44 -0.22 0.01 0.00 0.00 15 1 0.00 -0.35 -0.04 0.00 0.47 0.25 0.33 0.00 0.00 16 6 0.00 0.09 -0.02 0.00 -0.17 -0.05 -0.13 0.00 0.00 17 1 0.00 0.11 0.03 0.00 -0.20 -0.16 0.05 0.00 0.00 18 6 -0.02 0.08 -0.01 0.05 -0.05 -0.02 -0.18 -0.19 0.00 19 1 -0.01 0.07 0.01 -0.03 0.01 -0.09 -0.17 -0.17 0.01 20 3 0.00 -0.49 -0.09 0.00 -0.29 -0.11 -0.23 0.00 0.00 7 8 9 A A A Frequencies -- 363.4974 400.8635 455.3796 Red. masses -- 2.6409 4.0241 1.9907 Frc consts -- 0.2056 0.3810 0.2432 IR Inten -- 6.8161 15.4314 54.3432 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.02 -0.06 0.10 0.02 0.18 0.00 0.05 0.14 2 6 0.11 -0.01 -0.02 0.00 -0.03 -0.02 -0.04 0.01 -0.07 3 6 -0.11 -0.01 -0.02 0.00 0.03 0.02 0.04 0.01 -0.07 4 6 0.13 -0.02 0.09 0.02 -0.05 0.05 0.05 0.02 0.01 5 6 -0.13 -0.02 0.09 0.02 0.05 -0.05 -0.05 0.02 0.01 6 6 0.00 0.04 -0.10 -0.01 0.00 0.00 0.00 -0.06 -0.06 7 1 -0.03 -0.06 -0.11 0.13 0.08 0.41 0.07 0.14 0.39 8 1 0.35 0.10 0.15 0.10 0.01 0.08 0.17 0.16 0.08 9 1 -0.35 0.10 0.15 0.10 -0.01 -0.08 -0.17 0.16 0.08 10 1 0.10 -0.03 -0.08 -0.04 -0.02 -0.19 -0.05 -0.04 -0.10 11 1 -0.10 -0.03 -0.08 -0.04 0.02 0.19 0.05 -0.04 -0.10 12 1 0.06 -0.18 0.35 0.02 -0.14 0.14 0.03 -0.12 0.18 13 1 -0.06 -0.18 0.35 0.03 0.15 -0.15 -0.03 -0.12 0.18 14 1 0.00 0.13 -0.24 0.02 0.00 0.00 0.00 -0.13 0.07 15 1 0.00 0.15 0.01 -0.08 0.00 0.00 0.00 -0.14 -0.13 16 6 0.00 0.12 -0.01 0.07 0.00 0.00 0.00 -0.07 -0.13 17 1 0.00 0.15 0.09 0.03 0.00 0.00 0.00 -0.20 -0.46 18 6 -0.04 0.02 -0.06 0.10 -0.02 -0.18 0.00 0.05 0.14 19 1 0.03 -0.06 -0.11 0.13 -0.08 -0.41 -0.07 0.14 0.39 20 3 0.00 -0.25 0.08 -0.56 0.00 0.00 0.00 -0.02 0.00 10 11 12 A A A Frequencies -- 520.7580 529.1513 676.5495 Red. masses -- 4.4348 2.6212 4.3049 Frc consts -- 0.7086 0.4324 1.1610 IR Inten -- 62.5884 54.1205 1.5514 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.03 -0.06 -0.07 -0.02 -0.03 -0.11 0.19 -0.05 2 6 -0.08 0.03 -0.03 -0.06 0.03 0.11 0.24 0.00 -0.12 3 6 0.08 0.03 -0.03 0.06 0.03 0.11 0.24 0.00 0.12 4 6 0.00 0.09 -0.05 0.08 0.10 -0.01 -0.05 -0.15 0.01 5 6 0.00 0.09 -0.05 -0.08 0.10 -0.01 -0.05 0.15 -0.01 6 6 0.00 -0.03 -0.05 0.00 -0.07 -0.14 -0.09 0.00 0.00 7 1 0.02 -0.02 -0.26 -0.03 -0.01 -0.22 -0.16 0.14 0.22 8 1 0.03 0.12 -0.03 0.25 0.11 0.00 -0.03 -0.05 0.06 9 1 -0.03 0.12 -0.03 -0.25 0.11 0.00 -0.03 0.05 -0.06 10 1 -0.12 0.02 -0.21 -0.02 -0.03 0.21 0.30 -0.03 0.22 11 1 0.12 0.02 -0.21 0.02 -0.03 0.21 0.30 0.03 -0.22 12 1 0.01 0.06 -0.03 0.01 0.05 0.15 -0.13 -0.14 0.13 13 1 -0.01 0.06 -0.03 -0.01 0.05 0.15 -0.13 0.14 -0.13 14 1 0.00 -0.18 0.22 0.00 -0.29 0.25 0.11 0.00 0.00 15 1 0.00 -0.22 -0.22 0.00 -0.35 -0.38 -0.27 0.00 0.00 16 6 0.00 -0.11 0.03 0.00 -0.10 0.11 -0.06 0.00 0.00 17 1 0.00 -0.10 0.02 0.00 -0.06 0.18 0.18 0.00 0.00 18 6 0.02 -0.03 -0.06 0.07 -0.02 -0.04 -0.11 -0.19 0.05 19 1 -0.02 -0.02 -0.26 0.03 -0.01 -0.22 -0.16 -0.14 -0.21 20 3 0.00 -0.07 0.67 0.00 -0.04 -0.22 -0.01 0.00 0.00 13 14 15 A A A Frequencies -- 723.8979 775.5582 790.6672 Red. masses -- 1.1529 1.2212 2.1260 Frc consts -- 0.3560 0.4328 0.7831 IR Inten -- 207.6480 0.0007 4.2314 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.04 -0.01 0.04 0.04 -0.13 0.11 -0.03 2 6 0.02 0.00 0.03 0.04 0.01 0.03 0.02 0.03 -0.05 3 6 -0.02 0.00 0.03 0.04 -0.01 -0.03 -0.02 0.03 -0.05 4 6 0.02 -0.01 0.01 0.01 -0.02 0.05 -0.02 -0.06 -0.01 5 6 -0.02 -0.01 0.01 0.01 0.02 -0.05 0.02 -0.06 -0.01 6 6 0.00 -0.01 -0.01 -0.01 0.00 0.00 0.00 -0.09 0.00 7 1 -0.06 -0.10 -0.35 -0.07 -0.04 -0.18 -0.08 0.11 -0.12 8 1 -0.03 -0.10 -0.05 -0.16 -0.18 -0.05 -0.02 0.06 0.06 9 1 0.03 -0.10 -0.05 -0.16 0.18 0.05 0.02 0.05 0.06 10 1 -0.09 -0.05 -0.35 -0.12 -0.07 -0.57 0.14 -0.03 0.39 11 1 0.09 -0.05 -0.35 -0.12 0.07 0.57 -0.14 -0.03 0.39 12 1 0.00 0.08 -0.07 0.00 0.15 -0.15 -0.06 -0.07 0.08 13 1 0.00 0.08 -0.07 0.00 -0.15 0.15 0.06 -0.07 0.08 14 1 0.00 0.00 -0.02 -0.01 0.00 0.00 0.00 0.13 -0.35 15 1 0.00 0.00 0.00 -0.10 0.00 0.00 0.00 0.19 0.25 16 6 0.00 0.04 0.06 -0.02 0.00 0.00 0.00 -0.07 0.12 17 1 0.00 -0.22 -0.59 0.02 0.00 0.00 0.00 -0.25 -0.37 18 6 -0.01 0.01 0.04 -0.01 -0.04 -0.04 0.13 0.11 -0.03 19 1 0.06 -0.10 -0.35 -0.07 0.04 0.18 0.08 0.11 -0.12 20 3 0.00 0.01 -0.04 0.03 0.00 0.00 0.00 -0.02 0.05 16 17 18 A A A Frequencies -- 832.4551 857.2655 886.2678 Red. masses -- 2.2666 1.9387 1.5161 Frc consts -- 0.9254 0.8394 0.7016 IR Inten -- 6.5903 35.1326 84.7373 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 -0.06 0.00 0.01 -0.04 -0.02 -0.01 -0.03 -0.04 2 6 -0.10 0.00 0.02 0.05 -0.06 -0.09 -0.03 0.00 -0.06 3 6 0.10 0.00 0.02 -0.05 -0.06 -0.09 -0.03 0.00 0.06 4 6 -0.12 -0.02 -0.04 0.07 0.05 0.00 0.05 0.01 0.12 5 6 0.12 -0.02 -0.04 -0.07 0.05 0.00 0.05 -0.01 -0.12 6 6 0.00 0.00 -0.05 0.00 0.14 0.08 0.01 0.00 0.00 7 1 0.01 -0.10 -0.09 -0.01 -0.05 0.11 0.05 0.06 0.23 8 1 0.17 0.17 0.06 -0.05 -0.01 -0.01 -0.36 -0.21 -0.01 9 1 -0.17 0.17 0.06 0.05 -0.01 -0.01 -0.36 0.21 0.01 10 1 -0.01 0.17 0.32 0.16 -0.05 0.33 0.05 0.01 0.23 11 1 0.02 0.17 0.32 -0.16 -0.05 0.34 0.05 -0.01 -0.23 12 1 -0.11 -0.25 0.24 0.16 0.02 -0.14 0.12 0.25 -0.30 13 1 0.11 -0.25 0.24 -0.16 0.02 -0.15 0.12 -0.25 0.30 14 1 0.00 -0.03 0.01 0.00 -0.11 0.46 -0.10 0.00 0.00 15 1 0.00 -0.04 -0.06 0.00 -0.17 -0.20 -0.18 0.00 0.00 16 6 0.00 0.20 0.03 0.00 0.02 0.10 0.02 0.00 0.00 17 1 0.00 -0.01 -0.44 0.00 -0.19 -0.42 -0.02 0.00 0.00 18 6 -0.07 -0.06 0.00 -0.01 -0.04 -0.02 -0.01 0.03 0.04 19 1 -0.02 -0.10 -0.09 0.01 -0.05 0.11 0.05 -0.06 -0.23 20 3 0.00 -0.01 0.01 0.00 -0.01 0.00 -0.02 0.00 0.00 19 20 21 A A A Frequencies -- 956.7293 960.4642 971.4621 Red. masses -- 2.6163 1.6109 2.1655 Frc consts -- 1.4110 0.8755 1.2041 IR Inten -- 17.6815 9.0298 26.9760 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.02 0.01 -0.01 -0.07 -0.09 0.11 -0.09 -0.05 2 6 0.15 0.01 0.01 0.07 -0.02 0.03 0.04 0.04 -0.01 3 6 -0.15 0.01 0.01 0.07 0.02 -0.03 -0.04 0.04 -0.01 4 6 -0.14 -0.02 -0.07 0.00 0.07 -0.02 0.01 0.09 0.01 5 6 0.14 -0.02 -0.07 0.00 -0.07 0.02 -0.01 0.09 0.01 6 6 0.00 0.13 0.03 -0.05 0.00 0.00 0.00 -0.12 -0.02 7 1 0.04 0.02 -0.08 0.00 0.02 0.55 0.22 0.07 0.27 8 1 0.15 0.20 0.07 0.05 0.06 -0.02 -0.10 0.16 0.06 9 1 -0.15 0.20 0.07 0.05 -0.06 0.02 0.10 0.15 0.06 10 1 0.06 0.15 -0.24 -0.03 -0.03 -0.29 0.02 0.20 -0.08 11 1 -0.06 0.15 -0.24 -0.03 0.03 0.29 -0.02 0.20 -0.08 12 1 -0.19 -0.23 0.29 -0.09 0.10 0.07 -0.09 0.20 0.02 13 1 0.19 -0.23 0.29 -0.09 -0.09 -0.07 0.09 0.20 0.02 14 1 0.00 -0.08 0.36 -0.25 0.00 0.00 0.00 0.16 -0.42 15 1 0.00 -0.11 -0.16 0.16 0.00 0.00 0.00 0.18 0.23 16 6 0.00 -0.17 0.05 -0.04 0.00 0.00 0.00 -0.07 0.13 17 1 0.00 -0.13 0.09 -0.14 0.00 0.00 0.00 -0.20 -0.22 18 6 -0.02 0.03 0.01 -0.01 0.07 0.09 -0.11 -0.09 -0.05 19 1 -0.04 0.02 -0.08 0.00 -0.02 -0.55 -0.22 0.07 0.27 20 3 0.00 0.00 -0.04 -0.01 0.00 0.00 0.00 0.00 -0.04 22 23 24 A A A Frequencies -- 977.2434 995.4993 1062.2113 Red. masses -- 1.7483 2.1101 2.1128 Frc consts -- 0.9837 1.2321 1.4045 IR Inten -- 68.0915 13.8051 21.7340 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 -0.01 0.12 -0.02 0.04 -0.10 0.04 0.02 0.01 2 6 0.01 0.00 -0.07 -0.08 0.06 0.10 -0.02 0.03 -0.07 3 6 -0.01 0.00 -0.07 -0.09 -0.06 -0.10 0.02 0.03 -0.07 4 6 0.02 0.04 -0.02 -0.02 -0.11 0.01 -0.05 -0.06 0.14 5 6 -0.02 0.04 -0.02 -0.02 0.11 -0.01 0.05 -0.06 0.14 6 6 0.00 -0.04 0.03 0.09 0.00 0.00 0.00 0.05 -0.17 7 1 0.00 -0.14 -0.52 0.18 0.27 0.33 0.12 0.09 -0.05 8 1 -0.06 0.13 0.05 0.06 -0.08 0.00 -0.03 -0.40 -0.12 9 1 0.07 0.13 0.05 0.06 0.08 0.00 0.03 -0.40 -0.12 10 1 0.10 0.07 0.27 -0.13 0.06 -0.15 0.03 0.27 0.12 11 1 -0.10 0.07 0.27 -0.13 -0.06 0.15 -0.03 0.27 0.12 12 1 0.03 0.03 -0.02 0.09 -0.18 -0.02 -0.20 0.27 0.00 13 1 -0.03 0.03 -0.02 0.09 0.18 0.02 0.20 0.27 0.00 14 1 0.00 0.07 -0.14 0.45 0.00 0.00 0.00 -0.09 0.10 15 1 0.00 0.08 0.11 -0.14 0.00 0.00 0.00 -0.11 -0.25 16 6 0.00 -0.07 -0.06 0.05 0.00 0.00 0.00 -0.05 0.02 17 1 0.00 0.07 0.28 0.23 0.00 0.00 0.00 -0.04 0.02 18 6 -0.08 -0.01 0.12 -0.02 -0.04 0.10 -0.04 0.02 0.01 19 1 0.00 -0.14 -0.52 0.18 -0.27 -0.33 -0.12 0.09 -0.05 20 3 0.00 0.01 -0.02 0.03 0.00 0.00 0.00 0.01 0.01 25 26 27 A A A Frequencies -- 1106.8458 1163.3964 1164.3996 Red. masses -- 1.1592 1.1951 1.3791 Frc consts -- 0.8367 0.9530 1.1017 IR Inten -- 14.3873 8.9134 27.0647 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 -0.01 -0.01 0.02 0.00 0.05 0.03 -0.01 2 6 -0.04 0.00 -0.02 0.00 -0.01 0.01 -0.02 0.05 0.03 3 6 -0.04 0.00 0.02 0.00 0.01 -0.01 0.02 0.05 0.03 4 6 0.04 -0.03 0.00 -0.05 -0.04 0.04 0.04 -0.07 -0.01 5 6 0.04 0.02 0.00 -0.05 0.03 -0.04 -0.04 -0.07 -0.01 6 6 -0.06 0.00 0.00 0.07 0.00 0.00 0.00 0.01 0.00 7 1 0.06 0.08 -0.02 0.00 0.02 -0.01 0.27 0.23 -0.08 8 1 0.36 -0.39 -0.25 -0.08 -0.06 0.02 -0.09 0.02 0.05 9 1 0.36 0.39 0.25 -0.08 0.06 -0.02 0.09 0.02 0.05 10 1 -0.01 -0.08 0.05 0.00 0.11 0.00 -0.01 0.18 0.00 11 1 -0.01 0.08 -0.05 0.00 -0.11 0.00 0.01 0.18 0.00 12 1 -0.20 0.21 0.09 0.13 -0.20 -0.04 0.38 -0.33 -0.21 13 1 -0.20 -0.21 -0.09 0.12 0.18 0.03 -0.38 -0.34 -0.21 14 1 -0.20 0.00 0.00 -0.54 0.00 0.00 0.01 -0.02 0.01 15 1 0.17 0.00 0.00 0.73 0.00 0.00 -0.01 -0.08 -0.09 16 6 0.04 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.03 17 1 0.12 0.00 0.00 0.10 0.00 0.00 0.00 -0.03 -0.01 18 6 -0.01 -0.02 0.01 -0.01 -0.02 0.00 -0.05 0.03 -0.01 19 1 0.06 -0.08 0.02 -0.01 -0.01 0.01 -0.27 0.23 -0.08 20 3 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 28 29 30 A A A Frequencies -- 1189.2374 1190.8171 1256.3779 Red. masses -- 1.3996 1.3510 1.0436 Frc consts -- 1.1663 1.1288 0.9706 IR Inten -- 0.8334 0.0915 37.0029 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.01 -0.01 -0.01 0.02 -0.01 -0.01 -0.01 0.00 2 6 -0.03 0.02 -0.01 -0.01 -0.02 0.03 -0.01 0.00 0.00 3 6 0.03 0.02 -0.01 -0.02 0.02 -0.03 -0.01 0.00 0.00 4 6 0.05 -0.02 -0.06 0.05 0.00 -0.05 0.00 -0.02 0.01 5 6 -0.05 -0.02 -0.06 0.05 0.00 0.05 0.00 0.02 -0.01 6 6 0.00 -0.02 0.14 -0.12 0.00 0.00 0.02 0.00 0.00 7 1 0.17 0.14 -0.04 0.09 0.09 -0.03 0.07 0.06 -0.03 8 1 0.48 -0.29 -0.24 -0.11 0.08 0.03 -0.24 0.13 0.12 9 1 -0.48 -0.29 -0.24 -0.10 -0.08 -0.02 -0.24 -0.13 -0.12 10 1 -0.01 0.02 0.02 0.00 -0.43 0.02 0.00 -0.37 0.02 11 1 0.01 0.03 0.02 0.00 0.42 -0.02 0.00 0.37 -0.02 12 1 -0.13 0.09 0.10 0.23 -0.22 -0.11 -0.26 0.19 0.18 13 1 0.14 0.10 0.10 0.22 0.22 0.11 -0.26 -0.19 -0.18 14 1 0.00 0.00 0.08 -0.42 0.00 0.00 0.28 0.00 0.00 15 1 0.00 0.06 0.18 -0.18 0.00 0.00 0.40 0.00 0.00 16 6 0.00 -0.01 0.01 0.05 0.00 0.00 0.04 0.00 0.00 17 1 0.00 -0.01 0.00 0.32 0.00 0.00 0.09 0.00 0.00 18 6 -0.03 0.01 -0.01 -0.01 -0.02 0.01 -0.01 0.01 0.00 19 1 -0.16 0.14 -0.04 0.09 -0.09 0.03 0.07 -0.06 0.03 20 3 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 31 32 33 A A A Frequencies -- 1283.5225 1287.3538 1290.0906 Red. masses -- 1.0707 1.0961 1.1180 Frc consts -- 1.0393 1.0703 1.0963 IR Inten -- 12.5951 14.7843 2.9144 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 2 6 0.01 -0.02 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 3 6 -0.01 -0.02 0.00 0.00 0.01 0.00 0.00 0.01 0.00 4 6 -0.01 0.02 0.01 -0.01 -0.04 0.01 -0.05 -0.04 0.02 5 6 0.01 0.02 0.01 0.01 -0.04 0.01 -0.05 0.04 -0.02 6 6 0.00 -0.04 -0.01 0.00 0.00 -0.07 0.04 0.00 0.00 7 1 -0.26 -0.22 0.09 0.09 0.07 -0.03 -0.03 -0.03 0.01 8 1 0.22 -0.05 -0.06 0.15 0.23 0.13 0.36 0.31 0.16 9 1 -0.22 -0.05 -0.06 -0.15 0.23 0.13 0.36 -0.31 -0.16 10 1 -0.01 0.46 -0.04 0.01 -0.14 0.01 0.00 -0.10 0.00 11 1 0.01 0.46 -0.04 -0.01 -0.14 0.01 0.00 0.10 0.00 12 1 0.20 -0.08 -0.18 0.00 0.18 -0.21 0.01 0.29 -0.34 13 1 -0.20 -0.08 -0.18 0.00 0.18 -0.21 0.00 -0.29 0.35 14 1 0.00 -0.06 0.06 0.00 -0.27 0.44 -0.14 0.00 0.00 15 1 0.00 0.13 0.15 0.00 0.42 0.37 -0.05 0.00 0.00 16 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.00 17 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.18 0.00 0.00 18 6 0.03 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 19 1 0.26 -0.22 0.09 -0.09 0.07 -0.03 -0.03 0.03 -0.01 20 3 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 34 35 36 A A A Frequencies -- 1298.6228 1301.9763 1328.9795 Red. masses -- 1.1201 1.1021 1.5295 Frc consts -- 1.1129 1.1007 1.5917 IR Inten -- 25.0070 30.8093 19.9688 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 2 6 -0.01 -0.04 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 3 6 -0.01 0.04 0.00 0.00 0.00 0.00 0.00 0.01 0.00 4 6 -0.02 0.05 0.01 0.02 0.05 -0.01 -0.03 0.00 -0.02 5 6 -0.02 -0.05 -0.01 -0.02 0.05 -0.01 -0.03 0.00 0.02 6 6 0.02 0.00 0.00 0.00 -0.02 -0.05 0.21 0.00 0.00 7 1 -0.26 -0.25 0.11 0.02 0.01 -0.01 0.06 0.05 -0.02 8 1 -0.02 -0.08 -0.05 -0.29 -0.25 -0.15 -0.09 -0.03 -0.03 9 1 -0.02 0.08 0.05 0.29 -0.25 -0.15 -0.09 0.03 0.03 10 1 -0.02 0.03 0.01 0.00 0.01 0.00 0.00 -0.10 0.00 11 1 -0.02 -0.03 -0.01 0.00 0.01 0.00 0.00 0.10 0.00 12 1 -0.02 -0.03 0.07 0.01 -0.26 0.28 -0.23 0.04 0.25 13 1 -0.02 0.03 -0.07 -0.01 -0.26 0.28 -0.23 -0.04 -0.25 14 1 0.17 0.00 0.00 0.00 -0.20 0.31 -0.58 0.00 0.00 15 1 -0.04 0.00 0.00 0.00 0.36 0.32 -0.57 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.80 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 18 6 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 19 1 -0.26 0.25 -0.11 -0.02 0.01 -0.01 0.06 -0.05 0.02 20 3 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 37 38 39 A A A Frequencies -- 1342.3550 1349.8685 1376.9668 Red. masses -- 1.6095 1.6240 1.4295 Frc consts -- 1.7088 1.7435 1.5969 IR Inten -- 0.1521 1.1294 0.0260 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.01 -0.02 0.00 0.00 0.05 0.04 -0.02 2 6 -0.03 -0.01 0.02 -0.03 0.01 0.01 -0.04 0.08 0.01 3 6 -0.03 0.01 -0.02 0.03 0.01 0.01 -0.04 -0.08 -0.01 4 6 0.11 -0.09 -0.06 0.11 -0.09 -0.06 0.03 -0.06 -0.02 5 6 0.11 0.09 0.06 -0.11 -0.09 -0.06 0.03 0.06 0.02 6 6 -0.06 0.00 0.00 0.00 0.05 0.03 0.00 0.00 0.00 7 1 -0.01 0.00 0.00 -0.11 -0.08 0.04 -0.44 -0.39 0.17 8 1 -0.20 0.22 0.15 -0.25 0.19 0.14 -0.04 0.00 0.01 9 1 -0.20 -0.22 -0.15 0.25 0.19 0.14 -0.04 0.00 -0.01 10 1 -0.03 0.45 -0.03 -0.03 0.41 -0.03 -0.01 -0.18 0.03 11 1 -0.03 -0.45 0.03 0.03 0.41 -0.03 -0.01 0.18 -0.03 12 1 -0.18 0.20 0.07 -0.27 0.22 0.18 -0.02 0.00 0.02 13 1 -0.18 -0.20 -0.07 0.27 0.22 0.18 -0.02 0.01 -0.02 14 1 -0.27 0.00 0.00 0.00 -0.06 0.15 -0.15 0.00 0.00 15 1 0.01 0.00 0.00 0.00 0.04 0.00 0.02 0.00 0.00 16 6 -0.03 0.00 0.00 0.00 0.00 0.00 0.05 0.00 0.00 17 1 0.29 0.00 0.00 0.00 0.00 0.00 -0.35 0.00 0.00 18 6 -0.01 0.01 -0.01 0.02 0.00 0.00 0.05 -0.04 0.02 19 1 -0.01 0.00 -0.01 0.11 -0.08 0.04 -0.44 0.39 -0.17 20 3 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 40 41 42 A A A Frequencies -- 1416.2997 1531.5766 1666.0259 Red. masses -- 1.8271 5.4465 7.9445 Frc consts -- 2.1593 7.5274 12.9921 IR Inten -- 5.7681 518.6800 1231.7088 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 0.02 -0.02 -0.19 0.06 -0.01 0.23 0.31 -0.11 2 6 -0.03 0.14 -0.01 0.00 -0.19 0.05 -0.12 -0.33 0.05 3 6 0.03 0.14 -0.01 0.00 0.19 -0.05 -0.12 0.33 -0.05 4 6 0.01 -0.05 -0.01 -0.01 0.05 0.00 0.00 0.05 0.01 5 6 -0.01 -0.05 -0.01 -0.01 -0.05 0.00 0.00 -0.05 -0.01 6 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.40 -0.40 0.17 -0.21 -0.09 0.00 0.02 0.12 0.06 8 1 0.00 -0.06 -0.02 -0.02 0.09 0.04 -0.05 0.08 0.07 9 1 0.00 -0.06 -0.02 -0.02 -0.09 -0.04 -0.05 -0.08 -0.07 10 1 0.01 -0.32 0.05 -0.08 0.32 -0.05 -0.04 -0.03 0.05 11 1 -0.01 -0.32 0.05 -0.08 -0.32 0.05 -0.04 0.03 -0.05 12 1 0.03 -0.06 0.01 -0.04 0.06 0.00 -0.13 0.16 0.01 13 1 -0.03 -0.06 0.01 -0.04 -0.06 0.00 -0.13 -0.16 -0.01 14 1 0.00 -0.03 0.04 0.07 0.00 0.00 0.04 0.00 0.00 15 1 0.00 0.00 0.00 -0.06 0.00 0.00 0.04 0.00 0.00 16 6 0.00 -0.08 0.03 0.49 0.00 0.00 -0.21 0.00 0.00 17 1 0.00 -0.06 0.01 -0.48 0.00 0.00 -0.45 0.00 0.00 18 6 -0.10 0.02 -0.02 -0.19 -0.06 0.01 0.23 -0.31 0.11 19 1 0.40 -0.40 0.17 -0.21 0.09 0.00 0.02 -0.12 -0.06 20 3 0.00 0.00 0.00 -0.02 0.00 0.00 0.06 0.00 0.00 43 44 45 A A A Frequencies -- 1739.8755 2644.6069 2645.9052 Red. masses -- 10.3055 1.0793 1.0810 Frc consts -- 18.3804 4.4476 4.4588 IR Inten -- 244.7409 14.7877 15.8046 Atom AN X Y Z X Y Z X Y Z 1 6 -0.27 -0.38 0.14 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.12 0.38 -0.09 0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.12 0.38 -0.09 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 -0.06 -0.01 -0.03 0.00 -0.05 -0.03 0.00 -0.05 5 6 0.00 -0.06 -0.01 0.03 0.00 -0.05 -0.03 0.00 0.05 6 6 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 7 1 0.11 0.04 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.04 -0.10 -0.08 0.02 -0.27 0.42 0.02 -0.28 0.44 9 1 -0.04 -0.10 -0.08 -0.02 -0.28 0.44 0.02 0.26 -0.42 10 1 0.09 0.04 -0.04 -0.02 0.00 0.01 -0.02 0.00 0.01 11 1 -0.09 0.04 -0.04 0.02 0.00 0.01 -0.02 0.00 -0.01 12 1 0.11 -0.12 0.00 0.33 0.24 0.21 0.36 0.27 0.23 13 1 -0.11 -0.12 0.00 -0.34 0.26 0.22 0.34 -0.26 -0.22 14 1 0.00 -0.02 0.02 0.00 -0.01 0.00 0.00 0.00 0.00 15 1 0.00 -0.01 -0.03 0.00 0.11 -0.12 0.00 0.00 0.00 16 6 0.00 0.14 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 -0.01 0.05 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.27 -0.38 0.14 0.00 0.00 0.00 0.00 0.00 0.00 19 1 -0.11 0.04 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 20 3 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 2664.6671 2703.8451 2706.2511 Red. masses -- 1.0816 1.0652 1.0657 Frc consts -- 4.5247 4.5884 4.5986 IR Inten -- 31.2912 16.0870 9.9099 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.04 -0.04 0.00 -0.03 0.04 0.00 2 6 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.01 0.00 3 6 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 -0.01 0.00 4 6 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.08 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 -0.48 0.51 -0.06 0.47 -0.50 0.06 8 1 -0.01 0.01 -0.01 0.00 -0.01 0.01 0.00 0.01 -0.01 9 1 0.01 0.01 -0.01 0.00 -0.01 0.01 0.00 -0.01 0.01 10 1 0.00 0.00 0.00 0.09 0.00 -0.02 -0.07 0.00 0.02 11 1 0.00 0.00 0.00 -0.08 0.00 -0.02 -0.07 0.00 -0.02 12 1 0.10 0.07 0.07 -0.01 0.00 0.00 0.01 0.00 0.00 13 1 -0.10 0.07 0.07 0.01 0.00 0.00 0.01 0.00 0.00 14 1 0.00 -0.56 -0.35 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 -0.47 0.54 0.00 -0.01 0.01 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 0.00 0.00 17 1 0.00 0.00 0.00 0.00 -0.15 0.06 0.00 0.00 0.00 18 6 0.00 0.00 0.00 -0.03 -0.03 0.00 -0.03 -0.04 0.00 19 1 0.00 0.00 0.00 0.46 0.49 -0.06 0.49 0.51 -0.06 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 -- 2724.8852 2725.6649 2740.0558 Red. masses -- 1.0488 1.0489 1.0528 Frc consts -- 4.5881 4.5912 4.6573 IR Inten -- 18.6644 9.0415 22.3421 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 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 3 6 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 4 6 0.02 0.03 -0.01 0.02 0.04 -0.01 0.01 0.01 -0.01 5 6 -0.02 0.03 -0.01 0.02 -0.03 0.01 -0.01 0.01 -0.01 6 6 0.00 0.02 0.01 0.01 0.00 0.00 0.00 -0.01 -0.06 7 1 0.01 -0.02 0.00 0.01 -0.02 0.00 0.01 -0.01 0.00 8 1 0.04 -0.21 0.38 0.05 -0.25 0.44 0.01 -0.08 0.13 9 1 -0.05 -0.23 0.41 0.05 0.23 -0.41 -0.01 -0.08 0.13 10 1 0.05 0.00 -0.01 0.04 0.00 -0.01 0.03 0.00 -0.01 11 1 -0.05 0.00 -0.01 0.04 0.00 0.01 -0.03 0.00 -0.01 12 1 -0.34 -0.23 -0.25 -0.37 -0.25 -0.27 -0.04 -0.02 -0.03 13 1 0.37 -0.25 -0.27 -0.34 0.24 0.25 0.04 -0.02 -0.03 14 1 0.00 -0.22 -0.13 0.00 -0.01 0.00 0.00 0.62 0.34 15 1 0.00 0.03 -0.02 0.00 0.00 0.00 0.00 -0.48 0.47 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.02 -0.01 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 -0.01 -0.02 0.00 0.01 0.02 0.00 -0.01 -0.01 0.00 20 3 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 2756.2104 2756.7693 2762.9741 Red. masses -- 1.0688 1.0662 1.0715 Frc consts -- 4.7839 4.7739 4.8192 IR Inten -- 228.1226 78.3371 43.7759 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 -0.01 -0.01 0.00 0.00 -0.01 0.00 2 6 -0.05 0.00 0.01 -0.04 0.00 0.01 0.03 0.00 -0.01 3 6 -0.05 0.00 -0.01 0.04 0.00 0.01 -0.03 0.00 -0.01 4 6 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 5 6 -0.01 0.00 0.00 0.01 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 -0.05 0.01 0.00 -0.01 0.00 -0.10 0.10 -0.01 8 1 0.00 0.01 -0.01 0.00 0.01 -0.02 0.00 -0.01 0.02 9 1 0.00 -0.01 0.01 0.00 0.01 -0.02 0.00 -0.01 0.02 10 1 0.66 0.01 -0.18 0.57 0.01 -0.16 -0.38 -0.01 0.11 11 1 0.69 -0.01 0.19 -0.53 0.01 -0.15 0.38 -0.01 0.10 12 1 0.03 0.02 0.02 0.03 0.02 0.02 -0.03 -0.02 -0.02 13 1 0.03 -0.02 -0.02 -0.03 0.02 0.02 0.03 -0.02 -0.02 14 1 0.00 0.00 0.00 0.00 -0.02 -0.01 0.00 0.00 0.00 15 1 0.00 0.00 0.00 0.00 0.03 -0.03 0.00 -0.01 0.01 16 6 0.01 0.00 0.00 0.00 -0.04 0.01 0.00 -0.05 0.02 17 1 0.00 -0.02 0.01 0.00 0.54 -0.21 0.00 0.74 -0.30 18 6 -0.01 0.00 0.00 0.01 -0.01 0.00 0.00 -0.01 0.00 19 1 0.05 0.05 -0.01 0.00 0.00 0.00 0.10 0.10 -0.01 20 3 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 6 and mass 12.00000 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 3 and mass 7.01600 Molecular mass: 114.10208 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 789.81634 844.049821340.30080 X 1.00000 0.00007 -0.00002 Y -0.00007 0.99994 -0.01103 Z 0.00002 0.01103 0.99994 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.10966 0.10262 0.06462 Rotational constants (GHZ): 2.28501 2.13819 1.34652 Zero-point vibrational energy 419837.9 (Joules/Mol) 100.34368 (Kcal/Mol) Warning -- explicit consideration of 11 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 172.10 198.63 334.73 347.77 397.43 (Kelvin) 475.98 522.99 576.75 655.19 749.25 761.33 973.40 1041.53 1115.85 1137.59 1197.72 1233.41 1275.14 1376.52 1381.89 1397.72 1406.03 1432.30 1528.28 1592.50 1673.87 1675.31 1711.05 1713.32 1807.65 1846.70 1852.21 1856.15 1868.43 1873.25 1912.10 1931.35 1942.16 1981.15 2037.74 2203.59 2397.04 2503.29 3804.99 3806.86 3833.86 3890.23 3893.69 3920.50 3921.62 3942.32 3965.57 3966.37 3975.30 Zero-point correction= 0.159908 (Hartree/Particle) Thermal correction to Energy= 0.168311 Thermal correction to Enthalpy= 0.169255 Thermal correction to Gibbs Free Energy= 0.127668 Sum of electronic and zero-point Energies= 0.197001 Sum of electronic and thermal Energies= 0.205404 Sum of electronic and thermal Enthalpies= 0.206349 Sum of electronic and thermal Free Energies= 0.164761 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 105.617 33.354 87.528 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.111 Rotational 0.889 2.981 28.282 Vibrational 103.839 27.393 19.135 Vibration 1 0.609 1.933 3.107 Vibration 2 0.614 1.915 2.831 Vibration 3 0.653 1.791 1.858 Vibration 4 0.658 1.776 1.790 Vibration 5 0.678 1.717 1.557 Vibration 6 0.713 1.614 1.256 Vibration 7 0.737 1.547 1.107 Vibration 8 0.767 1.468 0.959 Vibration 9 0.814 1.349 0.780 Vibration 10 0.876 1.204 0.608 Vibration 11 0.884 1.185 0.589 Q Log10(Q) Ln(Q) Total Bot 0.189239D-58 -58.722989 -135.214680 Total V=0 0.675068D+15 14.829348 34.145835 Vib (Bot) 0.116740D-71 -71.932780 -165.631346 Vib (Bot) 1 0.170863D+01 0.232647 0.535690 Vib (Bot) 2 0.147364D+01 0.168392 0.387738 Vib (Bot) 3 0.845598D+00 -0.072836 -0.167712 Vib (Bot) 4 0.810579D+00 -0.091204 -0.210006 Vib (Bot) 5 0.697411D+00 -0.156512 -0.360381 Vib (Bot) 6 0.564507D+00 -0.248331 -0.571802 Vib (Bot) 7 0.503064D+00 -0.298377 -0.687038 Vib (Bot) 8 0.444350D+00 -0.352275 -0.811143 Vib (Bot) 9 0.374932D+00 -0.426047 -0.981010 Vib (Bot) 10 0.309744D+00 -0.508997 -1.172009 Vib (Bot) 11 0.302476D+00 -0.519310 -1.195754 Vib (V=0) 0.416445D+02 1.619557 3.729169 Vib (V=0) 1 0.228028D+01 0.357989 0.824299 Vib (V=0) 2 0.205616D+01 0.313056 0.720839 Vib (V=0) 3 0.148236D+01 0.170954 0.393637 Vib (V=0) 4 0.145239D+01 0.162082 0.373208 Vib (V=0) 5 0.135813D+01 0.132940 0.306106 Vib (V=0) 6 0.125410D+01 0.098333 0.226419 Vib (V=0) 7 0.120928D+01 0.082526 0.190022 Vib (V=0) 8 0.116891D+01 0.067783 0.156076 Vib (V=0) 9 0.112496D+01 0.051137 0.117747 Vib (V=0) 10 0.108817D+01 0.036696 0.084495 Vib (V=0) 11 0.108437D+01 0.035179 0.081002 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.479066D+08 7.680396 17.684764 Rotational 0.338372D+06 5.529395 12.731902 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000007983 -0.000003360 0.000002139 2 6 -0.000019589 -0.000013588 0.000014921 3 6 0.000017063 0.000002813 -0.000040428 4 6 0.000001774 0.000018393 0.000003513 5 6 -0.000008204 0.000010130 0.000008846 6 6 0.000001605 -0.000009374 0.000005458 7 1 -0.000001910 0.000001883 -0.000002524 8 1 -0.000001397 -0.000000803 0.000000198 9 1 -0.000001370 0.000002080 -0.000002533 10 1 0.000006667 -0.000011403 -0.000016818 11 1 -0.000005416 -0.000006873 0.000018302 12 1 0.000008901 -0.000004786 -0.000008339 13 1 -0.000001723 0.000001485 0.000002282 14 1 0.000005853 -0.000000513 0.000001555 15 1 -0.000004299 -0.000001932 -0.000003936 16 6 -0.000011703 0.000011481 -0.000001002 17 1 -0.000000533 -0.000001940 0.000002834 18 6 0.000028826 -0.000025719 -0.000005715 19 1 -0.000011166 0.000005402 0.000015809 20 3 -0.000011364 0.000026624 0.000005439 ------------------------------------------------------------------- Cartesian Forces: Max 0.000040428 RMS 0.000011372 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000016770 RMS 0.000004771 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 --- 0.00148 0.00175 0.00487 0.00574 0.00928 Eigenvalues --- 0.01331 0.01508 0.01589 0.01850 0.01927 Eigenvalues --- 0.02156 0.02278 0.02603 0.02867 0.03087 Eigenvalues --- 0.03148 0.03321 0.04025 0.04091 0.04687 Eigenvalues --- 0.05680 0.05719 0.06520 0.06998 0.07205 Eigenvalues --- 0.07506 0.07643 0.08801 0.09958 0.10746 Eigenvalues --- 0.11453 0.11960 0.12314 0.12779 0.12906 Eigenvalues --- 0.24110 0.24837 0.24953 0.25060 0.25270 Eigenvalues --- 0.25644 0.26029 0.26469 0.27100 0.27246 Eigenvalues --- 0.27689 0.33230 0.37100 0.38551 0.39698 Eigenvalues --- 0.43058 0.49032 0.57108 0.59414 Angle between quadratic step and forces= 64.52 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00058405 RMS(Int)= 0.00000022 Iteration 2 RMS(Cart)= 0.00000027 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58868 0.00000 0.00000 -0.00009 -0.00009 2.58859 R2 2.09672 0.00000 0.00000 0.00001 0.00001 2.09673 R3 2.66022 0.00000 0.00000 0.00009 0.00009 2.66031 R4 2.83105 0.00002 0.00000 0.00003 0.00003 2.83108 R5 2.06067 0.00001 0.00000 0.00003 0.00003 2.06070 R6 4.46212 0.00002 0.00000 0.00159 0.00159 4.46372 R7 2.83115 -0.00001 0.00000 -0.00007 -0.00007 2.83108 R8 2.06070 0.00000 0.00000 0.00000 0.00000 2.06070 R9 2.58861 0.00000 0.00000 -0.00002 -0.00002 2.58859 R10 4.46364 0.00000 0.00000 0.00008 0.00008 4.46372 R11 2.89459 0.00000 0.00000 -0.00001 -0.00001 2.89458 R12 2.09531 0.00000 0.00000 -0.00001 -0.00001 2.09529 R13 2.11085 0.00001 0.00000 0.00005 0.00005 2.11090 R14 2.89457 0.00001 0.00000 0.00001 0.00001 2.89458 R15 2.09530 0.00000 0.00000 0.00000 0.00000 2.09529 R16 2.11090 0.00000 0.00000 0.00000 0.00000 2.11090 R17 2.09182 0.00001 0.00000 0.00002 0.00002 2.09184 R18 2.10323 0.00001 0.00000 0.00002 0.00002 2.10326 R19 2.06728 0.00000 0.00000 0.00000 0.00000 2.06728 R20 2.66034 -0.00001 0.00000 -0.00004 -0.00004 2.66031 R21 2.09666 0.00001 0.00000 0.00007 0.00007 2.09673 R22 4.74409 -0.00001 0.00000 -0.00116 -0.00116 4.74293 A1 1.98320 0.00000 0.00000 -0.00002 -0.00002 1.98318 A2 2.34635 0.00000 0.00000 0.00013 0.00013 2.34648 A3 1.94598 0.00000 0.00000 -0.00011 -0.00011 1.94587 A4 2.26612 0.00000 0.00000 0.00011 0.00011 2.26623 A5 2.03384 0.00000 0.00000 -0.00003 -0.00003 2.03381 A6 1.39161 0.00000 0.00000 -0.00050 -0.00050 1.39111 A7 1.93841 0.00000 0.00000 -0.00004 -0.00004 1.93837 A8 1.49410 0.00000 0.00000 -0.00058 -0.00058 1.49352 A9 2.18944 0.00001 0.00000 0.00121 0.00121 2.19065 A10 1.93836 0.00000 0.00000 0.00002 0.00002 1.93837 A11 2.26604 0.00001 0.00000 0.00019 0.00019 2.26623 A12 1.49331 0.00001 0.00000 0.00021 0.00021 1.49352 A13 2.03380 0.00000 0.00000 0.00001 0.00001 2.03381 A14 2.19094 -0.00001 0.00000 -0.00029 -0.00029 2.19066 A15 2.01743 0.00000 0.00000 -0.00004 -0.00004 2.01739 A16 1.95777 0.00000 0.00000 0.00005 0.00005 1.95781 A17 1.85658 0.00000 0.00000 0.00001 0.00001 1.85659 A18 1.93666 0.00000 0.00000 0.00008 0.00008 1.93674 A19 1.87230 -0.00001 0.00000 -0.00007 -0.00007 1.87223 A20 1.80643 0.00000 0.00000 -0.00004 -0.00004 1.80639 A21 2.01738 0.00000 0.00000 0.00001 0.00001 2.01739 A22 1.95787 0.00000 0.00000 -0.00006 -0.00006 1.95781 A23 1.85656 0.00000 0.00000 0.00003 0.00003 1.85659 A24 1.93675 0.00000 0.00000 -0.00001 -0.00001 1.93674 A25 1.87220 0.00000 0.00000 0.00003 0.00003 1.87223 A26 1.80638 0.00000 0.00000 0.00001 0.00001 1.80639 A27 1.99878 0.00000 0.00000 0.00004 0.00004 1.99881 A28 1.90209 0.00000 0.00000 -0.00001 -0.00001 1.90208 A29 1.90809 0.00000 0.00000 -0.00002 -0.00002 1.90807 A30 1.90210 0.00000 0.00000 -0.00002 -0.00002 1.90208 A31 1.90809 0.00000 0.00000 -0.00002 -0.00002 1.90807 A32 1.83780 0.00000 0.00000 0.00004 0.00004 1.83784 A33 1.96780 0.00000 0.00000 -0.00009 -0.00009 1.96772 A34 2.34665 0.00000 0.00000 0.00012 0.00012 2.34677 A35 1.96773 0.00000 0.00000 -0.00001 -0.00001 1.96772 A36 2.34635 0.00001 0.00000 0.00014 0.00014 2.34648 A37 1.98331 0.00000 0.00000 -0.00013 -0.00013 1.98318 A38 1.94591 0.00000 0.00000 -0.00004 -0.00004 1.94587 A39 1.34733 0.00000 0.00000 -0.00017 -0.00017 1.34716 A40 2.32443 -0.00001 0.00000 -0.00061 -0.00061 2.32382 A41 1.74093 0.00000 0.00000 -0.00012 -0.00012 1.74081 A42 1.51800 0.00000 0.00000 0.00006 0.00006 1.51806 D1 2.71878 0.00000 0.00000 0.00080 0.00080 2.71958 D2 -0.07367 0.00001 0.00000 0.00063 0.00063 -0.07304 D3 -2.24891 0.00000 0.00000 -0.00049 -0.00049 -2.24940 D4 -0.57049 0.00000 0.00000 0.00086 0.00086 -0.56963 D5 2.92025 0.00001 0.00000 0.00068 0.00068 2.92093 D6 0.74500 0.00000 0.00000 -0.00043 -0.00043 0.74457 D7 3.08866 0.00000 0.00000 0.00055 0.00055 3.08920 D8 -0.10584 0.00000 0.00000 0.00100 0.00100 -0.10484 D9 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Job cpu time: 0 days 0 hours 0 minutes 5.0 seconds. File lengths (MBytes): RWF= 21 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Dec 19 12:51:49 2017.