Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7676. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 15-Dec-2017 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\ksg115\Desktop\Y3 Comp Lab\further work\oct-li pm6 TS berny.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity gfprint integral= grid=ultrafine pop=full ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,24=100,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=3,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=1/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.19896 1.19575 -0.26336 C 0.0665 1.09997 0.65992 C 0.06724 -1.10003 0.65968 C -1.33471 1.25353 0.13049 C -1.33354 -1.25461 0.12932 C -1.74126 -0.00036 -0.66202 H 1.52207 2.15936 -0.60096 H -2.04742 1.42316 0.95743 H -2.04647 -1.42601 0.9557 H 0.19422 1.45265 1.67823 H 0.19436 -1.45253 1.67815 H -1.39502 2.14245 -0.52724 H -1.39241 -2.14288 -0.52941 H -2.82021 -0.00078 -0.88133 H -1.20875 0.00035 -1.63448 C 1.57244 0.0007 -0.87997 H 2.25286 0.00084 -1.7304 C 1.20062 -1.19474 -0.2625 H 1.52484 -2.15801 -0.59994 Li 2.34813 0.00005 1.38826 Add virtual bond connecting atoms Li20 and C1 Dist= 4.42D+00. Add virtual bond connecting atoms Li20 and C16 Dist= 4.53D+00. Add virtual bond connecting atoms Li20 and C18 Dist= 4.42D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4643 calculate D2E/DX2 analytically ! ! R2 R(1,7) 1.0709 calculate D2E/DX2 analytically ! ! R3 R(1,16) 1.3956 calculate D2E/DX2 analytically ! ! R4 R(1,20) 2.3405 calculate D2E/DX2 analytically ! ! R5 R(2,4) 1.5057 calculate D2E/DX2 analytically ! ! R6 R(2,10) 1.0852 calculate D2E/DX2 analytically ! ! R7 R(3,5) 1.5058 calculate D2E/DX2 analytically ! ! R8 R(3,11) 1.0852 calculate D2E/DX2 analytically ! ! R9 R(3,18) 1.4642 calculate D2E/DX2 analytically ! ! R10 R(4,6) 1.538 calculate D2E/DX2 analytically ! ! R11 R(4,8) 1.1048 calculate D2E/DX2 analytically ! ! R12 R(4,12) 1.1074 calculate D2E/DX2 analytically ! ! R13 R(5,6) 1.538 calculate D2E/DX2 analytically ! ! R14 R(5,9) 1.1048 calculate D2E/DX2 analytically ! ! R15 R(5,13) 1.1074 calculate D2E/DX2 analytically ! ! R16 R(6,14) 1.101 calculate D2E/DX2 analytically ! ! R17 R(6,15) 1.1087 calculate D2E/DX2 analytically ! ! R18 R(16,17) 1.0891 calculate D2E/DX2 analytically ! ! R19 R(16,18) 1.3959 calculate D2E/DX2 analytically ! ! R20 R(16,20) 2.3972 calculate D2E/DX2 analytically ! ! R21 R(18,19) 1.0709 calculate D2E/DX2 analytically ! ! R22 R(18,20) 2.3387 calculate D2E/DX2 analytically ! ! A1 A(2,1,7) 119.4039 calculate D2E/DX2 analytically ! ! A2 A(2,1,16) 115.4377 calculate D2E/DX2 analytically ! ! A3 A(2,1,20) 84.3396 calculate D2E/DX2 analytically ! ! A4 A(7,1,16) 123.3972 calculate D2E/DX2 analytically ! ! A5 A(7,1,20) 122.2749 calculate D2E/DX2 analytically ! ! A6 A(1,2,4) 119.4282 calculate D2E/DX2 analytically ! ! A7 A(1,2,10) 118.6456 calculate D2E/DX2 analytically ! ! A8 A(4,2,10) 113.9734 calculate D2E/DX2 analytically ! ! A9 A(5,3,11) 113.9653 calculate D2E/DX2 analytically ! ! A10 A(5,3,18) 119.4463 calculate D2E/DX2 analytically ! ! A11 A(11,3,18) 118.6457 calculate D2E/DX2 analytically ! ! A12 A(2,4,6) 110.1209 calculate D2E/DX2 analytically ! ! A13 A(2,4,8) 110.6585 calculate D2E/DX2 analytically ! ! A14 A(2,4,12) 109.9599 calculate D2E/DX2 analytically ! ! A15 A(6,4,8) 109.8973 calculate D2E/DX2 analytically ! ! A16 A(6,4,12) 109.5098 calculate D2E/DX2 analytically ! ! A17 A(8,4,12) 106.6293 calculate D2E/DX2 analytically ! ! A18 A(3,5,6) 110.1278 calculate D2E/DX2 analytically ! ! A19 A(3,5,9) 110.658 calculate D2E/DX2 analytically ! ! A20 A(3,5,13) 109.956 calculate D2E/DX2 analytically ! ! A21 A(6,5,9) 109.8953 calculate D2E/DX2 analytically ! ! A22 A(6,5,13) 109.5093 calculate D2E/DX2 analytically ! ! A23 A(9,5,13) 106.6292 calculate D2E/DX2 analytically ! ! A24 A(4,6,5) 109.2468 calculate D2E/DX2 analytically ! ! A25 A(4,6,14) 111.2212 calculate D2E/DX2 analytically ! ! A26 A(4,6,15) 108.9335 calculate D2E/DX2 analytically ! ! A27 A(5,6,14) 111.2204 calculate D2E/DX2 analytically ! ! A28 A(5,6,15) 108.934 calculate D2E/DX2 analytically ! ! A29 A(14,6,15) 107.2153 calculate D2E/DX2 analytically ! ! A30 A(1,16,17) 120.8006 calculate D2E/DX2 analytically ! ! A31 A(1,16,18) 117.8127 calculate D2E/DX2 analytically ! ! A32 A(17,16,18) 120.7912 calculate D2E/DX2 analytically ! ! A33 A(17,16,20) 122.4578 calculate D2E/DX2 analytically ! ! A34 A(3,18,16) 115.4283 calculate D2E/DX2 analytically ! ! A35 A(3,18,19) 119.4043 calculate D2E/DX2 analytically ! ! A36 A(3,18,20) 84.388 calculate D2E/DX2 analytically ! ! A37 A(16,18,19) 123.3858 calculate D2E/DX2 analytically ! ! A38 A(19,18,20) 122.2349 calculate D2E/DX2 analytically ! ! A39 A(1,20,18) 61.4443 calculate D2E/DX2 analytically ! ! D1 D(7,1,2,4) 77.5894 calculate D2E/DX2 analytically ! ! D2 D(7,1,2,10) -69.5209 calculate D2E/DX2 analytically ! ! D3 D(16,1,2,4) -87.8117 calculate D2E/DX2 analytically ! ! D4 D(16,1,2,10) 125.078 calculate D2E/DX2 analytically ! ! D5 D(20,1,2,4) -158.3488 calculate D2E/DX2 analytically ! ! D6 D(20,1,2,10) 54.5409 calculate D2E/DX2 analytically ! ! D7 D(2,1,16,17) 166.9282 calculate D2E/DX2 analytically ! ! D8 D(2,1,16,18) -21.8512 calculate D2E/DX2 analytically ! ! D9 D(7,1,16,17) 2.177 calculate D2E/DX2 analytically ! ! D10 D(7,1,16,18) 173.3977 calculate D2E/DX2 analytically ! ! D11 D(2,1,20,18) 89.0179 calculate D2E/DX2 analytically ! ! D12 D(7,1,20,18) -149.5876 calculate D2E/DX2 analytically ! ! D13 D(1,2,4,6) 73.2158 calculate D2E/DX2 analytically ! ! D14 D(1,2,4,8) -165.0825 calculate D2E/DX2 analytically ! ! D15 D(1,2,4,12) -47.5454 calculate D2E/DX2 analytically ! ! D16 D(10,2,4,6) -138.2205 calculate D2E/DX2 analytically ! ! D17 D(10,2,4,8) -16.5188 calculate D2E/DX2 analytically ! ! D18 D(10,2,4,12) 101.0183 calculate D2E/DX2 analytically ! ! D19 D(11,3,5,6) 138.1419 calculate D2E/DX2 analytically ! ! D20 D(11,3,5,9) 16.4384 calculate D2E/DX2 analytically ! ! D21 D(11,3,5,13) -101.0957 calculate D2E/DX2 analytically ! ! D22 D(18,3,5,6) -73.2766 calculate D2E/DX2 analytically ! ! D23 D(18,3,5,9) 165.02 calculate D2E/DX2 analytically ! ! D24 D(18,3,5,13) 47.4858 calculate D2E/DX2 analytically ! ! D25 D(5,3,18,16) 87.7274 calculate D2E/DX2 analytically ! ! D26 D(5,3,18,19) -77.5894 calculate D2E/DX2 analytically ! ! D27 D(5,3,18,20) 158.3661 calculate D2E/DX2 analytically ! ! D28 D(11,3,18,16) -125.1458 calculate D2E/DX2 analytically ! ! D29 D(11,3,18,19) 69.5374 calculate D2E/DX2 analytically ! ! D30 D(11,3,18,20) -54.5071 calculate D2E/DX2 analytically ! ! D31 D(2,4,6,5) 45.2448 calculate D2E/DX2 analytically ! ! D32 D(2,4,6,14) 168.3959 calculate D2E/DX2 analytically ! ! D33 D(2,4,6,15) -73.6444 calculate D2E/DX2 analytically ! ! D34 D(8,4,6,5) -76.9083 calculate D2E/DX2 analytically ! ! D35 D(8,4,6,14) 46.2428 calculate D2E/DX2 analytically ! ! D36 D(8,4,6,15) 164.2026 calculate D2E/DX2 analytically ! ! D37 D(12,4,6,5) 166.2758 calculate D2E/DX2 analytically ! ! D38 D(12,4,6,14) -70.5731 calculate D2E/DX2 analytically ! ! D39 D(12,4,6,15) 47.3866 calculate D2E/DX2 analytically ! ! D40 D(3,5,6,4) -45.2108 calculate D2E/DX2 analytically ! ! D41 D(3,5,6,14) -168.3624 calculate D2E/DX2 analytically ! ! D42 D(3,5,6,15) 73.678 calculate D2E/DX2 analytically ! ! D43 D(9,5,6,4) 76.9448 calculate D2E/DX2 analytically ! ! D44 D(9,5,6,14) -46.2068 calculate D2E/DX2 analytically ! ! D45 D(9,5,6,15) -164.1663 calculate D2E/DX2 analytically ! ! D46 D(13,5,6,4) -166.241 calculate D2E/DX2 analytically ! ! D47 D(13,5,6,14) 70.6074 calculate D2E/DX2 analytically ! ! D48 D(13,5,6,15) -47.3521 calculate D2E/DX2 analytically ! ! D49 D(1,16,18,3) 21.9065 calculate D2E/DX2 analytically ! ! D50 D(1,16,18,19) -173.4284 calculate D2E/DX2 analytically ! ! D51 D(17,16,18,3) -166.872 calculate D2E/DX2 analytically ! ! D52 D(17,16,18,19) -2.2069 calculate D2E/DX2 analytically ! ! D53 D(3,18,20,1) -88.9902 calculate D2E/DX2 analytically ! ! D54 D(19,18,20,1) 149.5927 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- 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. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.198964 1.195746 -0.263358 2 6 0 0.066500 1.099967 0.659920 3 6 0 0.067236 -1.100033 0.659683 4 6 0 -1.334711 1.253533 0.130488 5 6 0 -1.333535 -1.254605 0.129324 6 6 0 -1.741258 -0.000361 -0.662018 7 1 0 1.522072 2.159356 -0.600961 8 1 0 -2.047416 1.423160 0.957432 9 1 0 -2.046474 -1.426009 0.955700 10 1 0 0.194220 1.452654 1.678225 11 1 0 0.194358 -1.452530 1.678152 12 1 0 -1.395016 2.142454 -0.527235 13 1 0 -1.392406 -2.142880 -0.529405 14 1 0 -2.820212 -0.000775 -0.881325 15 1 0 -1.208749 0.000345 -1.634479 16 6 0 1.572441 0.000698 -0.879965 17 1 0 2.252855 0.000836 -1.730402 18 6 0 1.200618 -1.194736 -0.262496 19 1 0 1.524841 -2.158013 -0.599940 20 3 0 2.348133 0.000050 1.388259 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.464271 0.000000 3 C 2.720922 2.200000 0.000000 4 C 2.564754 1.505747 2.790121 0.000000 5 C 3.545697 2.790276 1.505766 2.508139 0.000000 6 C 3.199142 2.495242 2.495360 1.538050 1.538047 7 H 1.070943 2.197912 3.785418 3.084922 4.510315 8 H 3.475777 2.159076 3.305588 1.104789 2.892372 9 H 4.346558 3.306463 2.159087 2.892668 1.104789 10 H 2.201194 1.085194 2.751320 2.184667 3.473094 11 H 3.433957 2.751070 1.085216 3.472188 2.184605 12 H 2.773918 2.152242 3.749757 1.107437 3.460471 13 H 4.234667 3.749528 2.152212 3.460406 1.107439 14 H 4.238788 3.452561 3.452598 2.191750 2.191737 15 H 3.017621 2.845996 2.846427 2.168284 2.168288 16 C 1.395646 2.418160 2.418216 3.322972 3.322521 17 H 2.165806 3.420801 3.420724 4.231169 4.230474 18 C 2.390483 2.720797 1.464219 3.546315 2.564964 19 H 3.386323 3.785293 2.197859 4.511010 3.085172 20 Li 2.340538 2.635554 2.635052 4.088587 4.088246 6 7 8 9 10 6 C 0.000000 7 H 3.913749 0.000000 8 H 2.177789 3.963814 0.000000 9 H 2.177760 5.292689 2.849170 0.000000 10 H 3.366610 2.730807 2.354855 3.718797 0.000000 11 H 3.366274 4.472460 3.716797 2.354563 2.905184 12 H 2.174789 2.918068 1.774048 3.918855 2.804559 13 H 2.174781 5.196974 3.918720 1.774048 4.507647 14 H 1.101017 4.858004 2.450680 2.450433 4.213140 15 H 1.108714 3.631373 3.073397 3.073320 3.879630 16 C 3.320859 2.177197 4.301487 4.301361 3.248385 17 H 4.134536 2.543401 5.266857 5.266428 4.238454 18 C 3.200122 3.386418 4.346416 3.475787 3.433352 19 H 3.914935 4.317370 5.292563 3.963601 4.471857 20 Li 4.574577 3.049914 4.640227 4.640401 2.614093 11 12 13 14 15 11 H 0.000000 12 H 4.507078 0.000000 13 H 2.804944 4.285335 0.000000 14 H 4.212618 2.598075 2.598286 0.000000 15 H 3.879830 2.418536 2.418332 1.778779 0.000000 16 C 3.248838 3.676593 3.675342 4.392653 2.881720 17 H 4.238859 4.397852 4.396116 5.143631 3.462933 18 C 2.201166 4.236064 2.773804 4.239760 3.019206 19 H 2.730860 5.198545 2.918139 4.859253 3.633359 20 Li 2.613957 4.719129 4.718179 5.644715 4.667800 16 17 18 19 20 16 C 0.000000 17 H 1.089131 0.000000 18 C 1.395916 2.165951 0.000000 19 H 2.177318 2.543340 1.070930 0.000000 20 Li 2.397194 3.120116 2.338653 3.047619 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 -1.198964 -1.195746 -0.263358 2 6 0 -0.066500 -1.099967 0.659920 3 6 0 -0.067236 1.100033 0.659683 4 6 0 1.334711 -1.253533 0.130488 5 6 0 1.333535 1.254605 0.129324 6 6 0 1.741258 0.000361 -0.662018 7 1 0 -1.522072 -2.159356 -0.600961 8 1 0 2.047416 -1.423160 0.957432 9 1 0 2.046474 1.426009 0.955700 10 1 0 -0.194220 -1.452654 1.678225 11 1 0 -0.194358 1.452530 1.678152 12 1 0 1.395016 -2.142454 -0.527235 13 1 0 1.392406 2.142880 -0.529405 14 1 0 2.820212 0.000775 -0.881325 15 1 0 1.208749 -0.000345 -1.634479 16 6 0 -1.572441 -0.000698 -0.879965 17 1 0 -2.252855 -0.000836 -1.730402 18 6 0 -1.200618 1.194736 -0.262496 19 1 0 -1.524841 2.158013 -0.599940 20 3 0 -2.348133 -0.000050 1.388259 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7518944 1.8776443 1.4793128 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -2.265713650774 -2.259632294699 -0.497674708261 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 -0.125666826728 -2.078636318216 1.247067856258 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 -0.127057465456 2.078761174199 1.246619991164 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 2.522238203719 -2.368834128734 0.246586370272 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C5 Shell 5 SP 6 bf 17 - 20 2.520016113463 2.370859794856 0.244386729053 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C6 Shell 6 SP 6 bf 21 - 24 3.290500807688 0.000682094030 -1.251032928397 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H7 Shell 7 S 6 bf 25 - 25 -2.876299369590 -4.080591264278 -1.135651919901 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H8 Shell 8 S 6 bf 26 - 26 3.869055451860 -2.689382768173 1.809284057505 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H9 Shell 9 S 6 bf 27 - 27 3.867275588476 2.694766348220 1.806011051843 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H10 Shell 10 S 6 bf 28 - 28 -0.367022680435 -2.745118147252 3.171385426006 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H11 Shell 11 S 6 bf 29 - 29 -0.367283198923 2.744883978402 3.171247475998 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H12 Shell 12 S 6 bf 30 - 30 2.636198057471 -4.048651377979 -0.996329971028 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H13 Shell 13 S 6 bf 31 - 31 2.631266261266 4.049456270201 -1.000430676737 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H14 Shell 14 S 6 bf 32 - 32 5.329428377707 0.001464342707 -1.665463097422 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H15 Shell 15 S 6 bf 33 - 33 2.284204634327 -0.000652004281 -3.088717893309 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C16 Shell 16 SP 6 bf 34 - 37 -2.971482789225 -0.001318825143 -1.662893069881 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H17 Shell 17 S 6 bf 38 - 38 -4.257278906219 -0.001579545585 -3.269986093154 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C18 Shell 18 SP 6 bf 39 - 42 -2.268839040802 2.257724011044 -0.496045764334 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H19 Shell 19 S 6 bf 43 - 43 -2.881531629343 4.078053760583 -1.133722509520 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom Li20 Shell 20 SP 6 bf 44 - 47 -4.437328232637 -0.000094212196 2.623429098158 0.2627953292D+01 -0.9737395526D-02 -0.8104943356D-02 0.7567167520D+00 -0.7265876782D-01 -0.1715478915D-01 0.2976356444D+00 -0.1716155198D+00 0.7369785762D-01 0.1360296055D+00 0.1289776243D+00 0.3965149986D+00 0.6769731086D-01 0.7288614510D+00 0.4978084880D+00 0.3476677041D-01 0.3013317422D+00 0.1174825823D+00 There are 47 symmetry adapted cartesian basis functions of A symmetry. There are 47 symmetry adapted basis functions of A symmetry. 47 basis functions, 282 primitive gaussians, 47 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 221.2372148715 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) = 0.970622313683E-01 A.U. after 18 cycles NFock= 17 Conv=0.52D-08 -V/T= 1.0035 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 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= 60 RMS=1.27D-02 Max=1.52D-01 NDo= 60 AX will form 63 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=2.89D-03 Max=5.16D-02 NDo= 63 LinEq1: Iter= 2 NonCon= 60 RMS=1.08D-03 Max=1.46D-02 NDo= 63 LinEq1: Iter= 3 NonCon= 60 RMS=1.81D-04 Max=2.34D-03 NDo= 63 LinEq1: Iter= 4 NonCon= 60 RMS=2.84D-05 Max=2.43D-04 NDo= 63 LinEq1: Iter= 5 NonCon= 60 RMS=4.32D-06 Max=3.52D-05 NDo= 63 LinEq1: Iter= 6 NonCon= 60 RMS=6.27D-07 Max=5.38D-06 NDo= 63 LinEq1: Iter= 7 NonCon= 50 RMS=1.23D-07 Max=1.18D-06 NDo= 63 LinEq1: Iter= 8 NonCon= 12 RMS=2.12D-08 Max=1.79D-07 NDo= 63 LinEq1: Iter= 9 NonCon= 0 RMS=3.51D-09 Max=4.88D-08 NDo= 63 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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 -- -1.03822 -0.95845 -0.90650 -0.82189 -0.78842 Alpha occ. eigenvalues -- -0.68991 -0.66438 -0.59936 -0.57159 -0.54424 Alpha occ. eigenvalues -- -0.51424 -0.50119 -0.45409 -0.43177 -0.42764 Alpha occ. eigenvalues -- -0.41135 -0.40790 -0.40199 -0.37527 -0.34680 Alpha occ. eigenvalues -- -0.26798 -0.23934 Alpha virt. eigenvalues -- 0.06891 0.08364 0.09710 0.17483 0.17758 Alpha virt. eigenvalues -- 0.18377 0.19051 0.19481 0.21377 0.21814 Alpha virt. eigenvalues -- 0.22800 0.23313 0.24166 0.24697 0.24900 Alpha virt. eigenvalues -- 0.25029 0.25852 0.26195 0.26549 0.26827 Alpha virt. eigenvalues -- 0.27325 0.27669 0.28533 0.29517 0.30601 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.03822 -0.95845 -0.90650 -0.82189 -0.78842 1 1 C 1S 0.25921 0.32686 0.21765 0.00895 -0.41895 2 1PX 0.05280 -0.04795 0.07892 -0.13967 0.00880 3 1PY 0.08881 0.13969 -0.03484 0.09828 0.04791 4 1PZ 0.01762 -0.03392 0.04590 -0.16272 -0.00762 5 2 C 1S 0.31326 0.05383 0.35970 -0.36512 -0.14186 6 1PX 0.02804 -0.15950 0.05577 -0.00103 0.20414 7 1PY 0.03626 0.02045 -0.08988 0.02712 0.02901 8 1PZ -0.06721 -0.02983 -0.04727 -0.06881 0.04143 9 3 C 1S 0.31327 0.05373 -0.35990 -0.36527 0.14122 10 1PX 0.02806 -0.15946 -0.05562 -0.00061 -0.20430 11 1PY -0.03625 -0.02060 -0.08990 -0.02715 0.02873 12 1PZ -0.06717 -0.02973 0.04728 -0.06877 -0.04141 13 4 C 1S 0.33868 -0.25779 0.40005 -0.02632 0.28919 14 1PX -0.04431 -0.05929 -0.06923 0.15834 0.08612 15 1PY 0.07806 -0.06347 -0.05762 0.08451 -0.03961 16 1PZ -0.01417 0.02795 0.02436 -0.13808 -0.00399 17 5 C 1S 0.33869 -0.25783 -0.40002 -0.02555 -0.28931 18 1PX -0.04423 -0.05933 0.06934 0.15851 -0.08574 19 1PY -0.07811 0.06344 -0.05761 -0.08437 -0.03988 20 1PZ -0.01406 0.02790 -0.02443 -0.13807 0.00378 21 6 C 1S 0.35402 -0.35277 0.00012 0.38385 0.00040 22 1PX -0.05863 -0.00392 0.00009 0.07143 0.00019 23 1PY 0.00000 -0.00003 -0.19078 0.00023 -0.18327 24 1PZ 0.06805 -0.05111 0.00007 -0.06667 0.00001 25 7 H 1S 0.08100 0.10953 0.10277 0.00567 -0.22455 26 8 H 1S 0.13441 -0.12277 0.17416 -0.02071 0.16314 27 9 H 1S 0.13441 -0.12278 -0.17418 -0.02030 -0.16322 28 10 H 1S 0.11829 0.01960 0.16541 -0.22161 -0.06769 29 11 H 1S 0.11831 0.01952 -0.16551 -0.22169 0.06728 30 12 H 1S 0.13055 -0.10091 0.19719 0.00084 0.14936 31 13 H 1S 0.13056 -0.10092 -0.19716 0.00124 -0.14938 32 14 H 1S 0.13224 -0.16062 0.00005 0.22230 0.00025 33 15 H 1S 0.15208 -0.12937 0.00007 0.18660 0.00018 34 16 C 1S 0.27848 0.48382 -0.00002 0.34218 0.00048 35 1PX 0.05854 0.02020 0.00006 -0.06208 -0.00029 36 1PY -0.00004 -0.00014 -0.11037 -0.00035 0.29775 37 1PZ 0.07790 0.08864 -0.00003 -0.05571 0.00000 38 17 H 1S 0.08675 0.18690 -0.00001 0.20471 0.00031 39 18 C 1S 0.25906 0.32658 -0.21770 0.00811 0.41909 40 1PX 0.05296 -0.04768 -0.07898 -0.13955 -0.00908 41 1PY -0.08873 -0.13968 -0.03488 -0.09840 0.04758 42 1PZ 0.01754 -0.03397 -0.04586 -0.16266 0.00726 43 19 H 1S 0.08095 0.10942 -0.10277 0.00527 0.22458 44 20 Li 1S 0.09130 0.09747 -0.00008 -0.02705 0.00014 45 1PX 0.00462 0.00562 -0.00001 -0.00390 0.00001 46 1PY 0.00000 0.00001 -0.00349 -0.00001 0.00781 47 1PZ -0.00508 -0.00925 0.00001 -0.00346 -0.00003 6 7 8 9 10 O O O O O Eigenvalues -- -0.68991 -0.66438 -0.59936 -0.57159 -0.54424 1 1 C 1S 0.11424 0.20667 0.24961 0.04032 0.07322 2 1PX 0.10371 -0.14772 0.00254 -0.15896 -0.01091 3 1PY -0.05678 -0.00989 -0.27967 -0.20995 0.21571 4 1PZ 0.14707 -0.18759 -0.01436 0.02237 0.11068 5 2 C 1S 0.09586 -0.32253 -0.13969 0.03047 -0.08545 6 1PX -0.21366 0.00517 -0.07955 -0.09862 -0.14519 7 1PY 0.03853 0.07653 -0.14938 -0.12824 0.09838 8 1PZ -0.02747 -0.17229 -0.21172 0.29453 -0.00772 9 3 C 1S 0.09573 0.32253 -0.13960 0.03038 -0.08545 10 1PX -0.21366 -0.00512 -0.07990 -0.09855 -0.14505 11 1PY -0.03874 0.07654 0.14928 0.12815 -0.09845 12 1PZ -0.02730 0.17233 -0.21171 0.29455 -0.00766 13 4 C 1S -0.25653 0.14422 0.10266 -0.06809 0.03182 14 1PX -0.03836 0.16457 0.05521 0.19319 0.26912 15 1PY 0.14543 -0.02826 -0.21242 -0.04915 0.02489 16 1PZ -0.15743 -0.13151 -0.09830 0.11274 0.12321 17 5 C 1S -0.25642 -0.14438 0.10265 -0.06805 0.03180 18 1PX -0.03812 -0.16447 0.05493 0.19338 0.26912 19 1PY -0.14559 -0.02847 0.21244 0.04937 -0.02451 20 1PZ -0.15729 0.13163 -0.09847 0.11271 0.12310 21 6 C 1S 0.33899 0.00007 -0.10460 0.08464 -0.04256 22 1PX 0.04039 0.00012 0.01329 0.33692 0.25928 23 1PY -0.00004 -0.19336 -0.00005 0.00021 0.00026 24 1PZ -0.21036 0.00008 -0.02922 -0.03308 0.24185 25 7 H 1S 0.04159 0.16769 0.28720 0.16571 -0.10736 26 8 H 1S -0.22010 0.07358 0.04513 0.11789 0.19989 27 9 H 1S -0.22000 -0.07366 0.04519 0.11804 0.19984 28 10 H 1S 0.04013 -0.28353 -0.17227 0.25568 -0.06470 29 11 H 1S 0.04004 0.28356 -0.17229 0.25561 -0.06473 30 12 H 1S -0.13131 0.13611 0.20201 -0.04225 -0.04198 31 13 H 1S -0.13121 -0.13625 0.20200 -0.04236 -0.04204 32 14 H 1S 0.20896 0.00005 -0.03860 0.27199 0.12360 33 15 H 1S 0.24982 0.00004 -0.03306 -0.05163 -0.24656 34 16 C 1S -0.24939 -0.00011 -0.19348 0.00126 -0.05215 35 1PX 0.12457 0.00025 0.06836 -0.22339 0.19210 36 1PY 0.00011 -0.29466 0.00009 -0.00012 -0.00007 37 1PZ 0.14701 -0.00011 0.06204 -0.12989 0.38255 38 17 H 1S -0.23856 -0.00008 -0.15831 0.16976 -0.33278 39 18 C 1S 0.11436 -0.20664 0.24972 0.04038 0.07322 40 1PX 0.10357 0.14786 0.00219 -0.15914 -0.01058 41 1PY 0.05682 -0.00960 0.27957 0.20970 -0.21563 42 1PZ 0.14699 0.18753 -0.01429 0.02254 0.11063 43 19 H 1S 0.04165 -0.16761 0.28718 0.16565 -0.10729 44 20 Li 1S 0.03283 -0.00008 -0.01441 0.06431 0.03902 45 1PX 0.00593 0.00000 -0.00454 0.00232 0.00903 46 1PY 0.00001 0.00078 0.00001 0.00001 0.00001 47 1PZ -0.00121 0.00002 0.00109 0.00061 -0.01180 11 12 13 14 15 O O O O O Eigenvalues -- -0.51424 -0.50119 -0.45409 -0.43177 -0.42764 1 1 C 1S 0.09738 0.01169 -0.01760 0.03916 -0.03416 2 1PX -0.05294 -0.24455 0.01245 0.00329 0.32087 3 1PY -0.20713 0.00393 0.18638 0.43945 -0.02944 4 1PZ -0.06847 -0.15717 -0.20225 0.03568 -0.00234 5 2 C 1S -0.01839 -0.05904 0.06450 0.05938 0.10597 6 1PX 0.09145 0.09665 0.34460 -0.14354 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H 1S 0.91469 39 18 C 1S 1.09576 40 1PX 1.25838 41 1PY 1.07416 42 1PZ 1.29025 43 19 H 1S 0.84256 44 20 Li 1S 0.09688 45 1PX 0.00085 46 1PY 0.00371 47 1PZ 0.00279 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.717155 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.044240 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.043156 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.275951 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.276204 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.217060 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 0.842637 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.886986 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.886969 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.938444 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.938524 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.867902 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 0.867837 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.896280 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.861269 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 3.859367 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.914686 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.718548 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 0.842557 0.000000 20 Li 0.000000 0.104229 Mulliken charges: 1 1 C -0.717155 2 C -0.044240 3 C -0.043156 4 C -0.275951 5 C -0.276204 6 C -0.217060 7 H 0.157363 8 H 0.113014 9 H 0.113031 10 H 0.061556 11 H 0.061476 12 H 0.132098 13 H 0.132163 14 H 0.103720 15 H 0.138731 16 C 0.140633 17 H 0.085314 18 C -0.718548 19 H 0.157443 20 Li 0.895771 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.559792 2 C 0.017316 3 C 0.018320 4 C -0.030839 5 C -0.031010 6 C 0.025392 16 C 0.225947 18 C -0.561105 20 Li 0.895771 APT charges: 1 1 C -0.717155 2 C -0.044240 3 C -0.043156 4 C -0.275951 5 C -0.276204 6 C -0.217060 7 H 0.157363 8 H 0.113014 9 H 0.113031 10 H 0.061556 11 H 0.061476 12 H 0.132098 13 H 0.132163 14 H 0.103720 15 H 0.138731 16 C 0.140633 17 H 0.085314 18 C -0.718548 19 H 0.157443 20 Li 0.895771 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.559792 2 C 0.017316 3 C 0.018320 4 C -0.030839 5 C -0.031010 6 C 0.025392 16 C 0.225947 18 C -0.561105 20 Li 0.895771 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.7107 Y= -0.0016 Z= 4.9268 Tot= 6.8165 N-N= 2.212372148715D+02 E-N=-3.900210529331D+02 KE=-2.753421449582D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.038223 -1.122204 2 O -0.958450 -1.031518 3 O -0.906496 -0.988969 4 O -0.821885 -0.883051 5 O -0.788417 -0.872087 6 O -0.689913 -0.755861 7 O -0.664380 -0.725267 8 O -0.599362 -0.679164 9 O -0.571590 -0.625305 10 O -0.544237 -0.594615 11 O -0.514243 -0.571546 12 O -0.501190 -0.545639 13 O -0.454088 -0.479399 14 O -0.431769 -0.472601 15 O -0.427644 -0.491305 16 O -0.411346 -0.473425 17 O -0.407898 -0.453614 18 O -0.401994 -0.449356 19 O -0.375272 -0.451367 20 O -0.346801 -0.408477 21 O -0.267977 -0.370903 22 O -0.239343 -0.321435 23 V 0.068908 -0.286443 24 V 0.083644 -0.237650 25 V 0.097098 -0.203662 26 V 0.174834 0.562966 27 V 0.177576 0.565521 28 V 0.183771 0.534166 29 V 0.190514 -0.188468 30 V 0.194812 -0.192033 31 V 0.213775 -0.210789 32 V 0.218136 -0.188201 33 V 0.228001 -0.214585 34 V 0.233133 -0.198586 35 V 0.241658 -0.233322 36 V 0.246974 -0.224377 37 V 0.249000 -0.240933 38 V 0.250286 -0.215567 39 V 0.258525 -0.227355 40 V 0.261948 -0.222586 41 V 0.265494 -0.199241 42 V 0.268273 -0.253304 43 V 0.273251 -0.244689 44 V 0.276690 -0.249800 45 V 0.285327 -0.178790 46 V 0.295174 -0.241981 47 V 0.306011 -0.227106 Total kinetic energy from orbitals=-2.753421449582D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 35.263 -0.035 89.097 5.660 -0.015 36.501 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000034737 0.000026540 0.000039317 2 6 -0.000070275 -0.059471419 0.000109631 3 6 -0.000107185 0.059479805 0.000121430 4 6 0.000126808 -0.000181412 -0.000146152 5 6 0.000126928 0.000177607 -0.000147299 6 6 0.000147510 0.000000589 0.000025301 7 1 0.000026868 0.000028111 -0.000015212 8 1 -0.000051552 0.000054974 0.000020371 9 1 -0.000051426 -0.000055574 0.000020305 10 1 0.000018180 0.000033307 0.000044447 11 1 0.000017569 -0.000033161 0.000045951 12 1 -0.000023107 0.000045059 0.000008208 13 1 -0.000022505 -0.000044571 0.000007489 14 1 -0.000051294 -0.000000049 0.000004677 15 1 -0.000045998 -0.000000024 0.000038831 16 6 0.000030408 0.000008449 -0.000084141 17 1 -0.000000155 -0.000000624 0.000003954 18 6 -0.000031367 -0.000033629 0.000053077 19 1 0.000025959 -0.000027123 -0.000016998 20 3 -0.000030630 -0.000006855 -0.000133187 ------------------------------------------------------------------- Cartesian Forces: Max 0.059479805 RMS 0.010858922 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.034046433 RMS 0.008579956 Search for a saddle point. Step number 1 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.05790 -0.00363 0.00281 0.00484 0.00709 Eigenvalues --- 0.00898 0.01344 0.01675 0.01778 0.02223 Eigenvalues --- 0.02315 0.02511 0.02957 0.03159 0.03170 Eigenvalues --- 0.03544 0.03550 0.04685 0.05284 0.05489 Eigenvalues --- 0.05974 0.06158 0.06669 0.07164 0.07402 Eigenvalues --- 0.08114 0.09450 0.09795 0.09800 0.10459 Eigenvalues --- 0.12929 0.14238 0.14692 0.15224 0.16850 Eigenvalues --- 0.24625 0.25055 0.25492 0.25540 0.25567 Eigenvalues --- 0.26657 0.26787 0.26862 0.27507 0.27676 Eigenvalues --- 0.28394 0.32659 0.34861 0.36583 0.37543 Eigenvalues --- 0.40488 0.43496 0.46832 0.54927 Eigenvectors required to have negative eigenvalues: D27 D5 D26 D1 D11 1 0.28144 -0.28130 0.26010 -0.26002 -0.23712 D53 D25 D3 D22 D13 1 0.23694 0.22221 -0.22206 -0.19623 0.19612 RFO step: Lambda0=4.733857942D-02 Lambda=-2.27010394D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.501 Iteration 1 RMS(Cart)= 0.07439068 RMS(Int)= 0.00439635 Iteration 2 RMS(Cart)= 0.00509545 RMS(Int)= 0.00169134 Iteration 3 RMS(Cart)= 0.00001234 RMS(Int)= 0.00169130 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00169130 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76707 0.00221 0.00000 -0.03154 -0.03363 2.73344 R2 2.02379 0.00004 0.00000 0.00534 0.00534 2.02913 R3 2.63739 -0.01509 0.00000 0.01395 0.01397 2.65136 R4 4.42298 -0.01280 0.00000 -0.16261 -0.16093 4.26205 R5 2.84545 0.00263 0.00000 -0.01488 -0.01463 2.83082 R6 2.05072 0.00005 0.00000 0.00666 0.00666 2.05738 R7 2.84549 0.00264 0.00000 -0.02135 -0.02139 2.82409 R8 2.05076 0.00006 0.00000 0.00443 0.00443 2.05519 R9 2.76697 0.00221 0.00000 -0.02072 -0.01849 2.74848 R10 2.90649 -0.02141 0.00000 -0.01635 -0.01538 2.89112 R11 2.08775 0.00006 0.00000 0.00378 0.00378 2.09153 R12 2.09275 0.00003 0.00000 0.00720 0.00720 2.09995 R13 2.90649 -0.02142 0.00000 -0.01495 -0.01622 2.89027 R14 2.08775 0.00006 0.00000 0.00132 0.00132 2.08907 R15 2.09276 0.00003 0.00000 0.00883 0.00883 2.10159 R16 2.08062 0.00005 0.00000 0.00359 0.00359 2.08421 R17 2.09517 -0.00006 0.00000 0.00024 0.00024 2.09541 R18 2.05816 0.00000 0.00000 0.00159 0.00159 2.05975 R19 2.63790 -0.01509 0.00000 -0.02734 -0.02820 2.60970 R20 4.53004 0.00934 0.00000 0.09674 0.09713 4.62717 R21 2.02376 0.00004 0.00000 0.00731 0.00731 2.03107 R22 4.41941 -0.01280 0.00000 0.12071 0.11920 4.53861 A1 2.08399 0.00917 0.00000 0.00557 0.00670 2.09069 A2 2.01477 -0.00803 0.00000 0.02408 0.02200 2.03677 A3 1.47200 -0.00677 0.00000 -0.03512 -0.03841 1.43359 A4 2.15369 -0.00087 0.00000 -0.02918 -0.02847 2.12522 A5 2.13410 -0.00769 0.00000 -0.04735 -0.04555 2.08855 A6 2.08441 -0.01108 0.00000 0.05412 0.05272 2.13714 A7 2.07076 0.00476 0.00000 -0.00114 -0.00163 2.06913 A8 1.98921 -0.00120 0.00000 -0.01179 -0.01307 1.97614 A9 1.98907 -0.00119 0.00000 -0.00641 -0.00677 1.98230 A10 2.08473 -0.01108 0.00000 0.04008 0.04033 2.12507 A11 2.07076 0.00475 0.00000 -0.00111 -0.00303 2.06773 A12 1.92197 0.00319 0.00000 0.04725 0.04609 1.96807 A13 1.93135 0.00033 0.00000 -0.00445 -0.00566 1.92569 A14 1.91916 -0.00226 0.00000 -0.02139 -0.01968 1.89948 A15 1.91807 -0.00335 0.00000 -0.00914 -0.00815 1.90992 A16 1.91131 0.00158 0.00000 -0.01008 -0.01051 1.90080 A17 1.86103 0.00040 0.00000 -0.00434 -0.00470 1.85633 A18 1.92209 0.00319 0.00000 0.03037 0.02486 1.94696 A19 1.93135 0.00033 0.00000 0.00561 0.00771 1.93906 A20 1.91909 -0.00226 0.00000 -0.02104 -0.02007 1.89903 A21 1.91803 -0.00336 0.00000 0.00346 0.00373 1.92176 A22 1.91130 0.00159 0.00000 -0.01588 -0.01328 1.89802 A23 1.86103 0.00040 0.00000 -0.00413 -0.00484 1.85619 A24 1.90672 -0.03405 0.00000 -0.01278 -0.01569 1.89103 A25 1.94118 0.00952 0.00000 -0.00383 -0.00380 1.93738 A26 1.90125 0.01079 0.00000 0.01538 0.01705 1.91830 A27 1.94116 0.00953 0.00000 0.00089 0.00310 1.94426 A28 1.90126 0.01079 0.00000 0.01096 0.01042 1.91167 A29 1.87126 -0.00550 0.00000 -0.00964 -0.01008 1.86118 A30 2.10837 0.00904 0.00000 -0.01255 -0.01099 2.09738 A31 2.05622 -0.01852 0.00000 0.00495 0.00177 2.05799 A32 2.10820 0.00904 0.00000 0.00125 0.00191 2.11012 A33 2.13729 0.00126 0.00000 0.05558 0.05406 2.19135 A34 2.01460 -0.00802 0.00000 0.04130 0.03649 2.05110 A35 2.08400 0.00915 0.00000 0.01173 0.00802 2.09202 A36 1.47285 -0.00675 0.00000 -0.11379 -0.11091 1.36194 A37 2.15349 -0.00087 0.00000 -0.01935 -0.01997 2.13351 A38 2.13340 -0.00770 0.00000 0.00293 0.00205 2.13545 A39 1.07241 -0.01000 0.00000 0.00443 0.00141 1.07381 D1 1.35419 -0.01360 0.00000 0.14229 0.14238 1.49657 D2 -1.21337 0.00089 0.00000 0.06874 0.06754 -1.14583 D3 -1.53260 -0.01444 0.00000 0.14479 0.14572 -1.38688 D4 2.18302 0.00005 0.00000 0.07123 0.07087 2.25390 D5 -2.76371 -0.02441 0.00000 0.06647 0.06763 -2.69608 D6 0.95192 -0.00992 0.00000 -0.00708 -0.00721 0.94471 D7 2.91345 0.00180 0.00000 -0.01860 -0.02100 2.89245 D8 -0.38137 -0.00071 0.00000 -0.06499 -0.06696 -0.44833 D9 0.03800 -0.00065 0.00000 -0.02209 -0.02352 0.01448 D10 3.02636 -0.00316 0.00000 -0.06848 -0.06947 2.95689 D11 1.55366 -0.01566 0.00000 0.06492 0.06030 1.61396 D12 -2.61080 -0.01121 0.00000 0.03507 0.03423 -2.57656 D13 1.27786 0.00983 0.00000 -0.01508 -0.01687 1.26099 D14 -2.88123 0.00797 0.00000 0.00210 0.00053 -2.88071 D15 -0.82982 0.00727 0.00000 -0.01908 -0.02028 -0.85011 D16 -2.41240 -0.00195 0.00000 0.05726 0.05653 -2.35587 D17 -0.28831 -0.00382 0.00000 0.07445 0.07393 -0.21438 D18 1.76310 -0.00451 0.00000 0.05327 0.05312 1.81622 D19 2.41103 0.00194 0.00000 0.08551 0.08409 2.49513 D20 0.28690 0.00381 0.00000 0.05710 0.05671 0.34362 D21 -1.76445 0.00451 0.00000 0.07171 0.07030 -1.69416 D22 -1.27892 -0.00985 0.00000 0.14278 0.14150 -1.13742 D23 2.88014 -0.00797 0.00000 0.11438 0.11411 2.99426 D24 0.82878 -0.00728 0.00000 0.12898 0.12770 0.95648 D25 1.53113 0.01443 0.00000 -0.00308 -0.00145 1.52968 D26 -1.35419 0.01359 0.00000 -0.13609 -0.13766 -1.49185 D27 2.76401 0.02440 0.00000 -0.07277 -0.07757 2.68644 D28 -2.18421 -0.00006 0.00000 0.05607 0.05841 -2.12580 D29 1.21366 -0.00090 0.00000 -0.07694 -0.07780 1.13586 D30 -0.95133 0.00991 0.00000 -0.01363 -0.01771 -0.96904 D31 0.78967 0.00251 0.00000 0.00004 -0.00257 0.78710 D32 2.93906 -0.00260 0.00000 -0.01025 -0.01183 2.92723 D33 -1.28534 0.00302 0.00000 -0.01478 -0.01589 -1.30123 D34 -1.34230 0.00222 0.00000 -0.01944 -0.02090 -1.36320 D35 0.80709 -0.00290 0.00000 -0.02973 -0.03015 0.77694 D36 2.86588 0.00272 0.00000 -0.03426 -0.03422 2.83166 D37 2.90206 0.00275 0.00000 -0.00298 -0.00462 2.89744 D38 -1.23173 -0.00237 0.00000 -0.01327 -0.01388 -1.24561 D39 0.82705 0.00326 0.00000 -0.01781 -0.01795 0.80911 D40 -0.78908 -0.00251 0.00000 -0.07017 -0.07115 -0.86022 D41 -2.93848 0.00261 0.00000 -0.05708 -0.05769 -2.99617 D42 1.28592 -0.00302 0.00000 -0.05259 -0.05367 1.23226 D43 1.34294 -0.00222 0.00000 -0.04089 -0.04185 1.30109 D44 -0.80646 0.00290 0.00000 -0.02780 -0.02839 -0.83485 D45 -2.86524 -0.00272 0.00000 -0.02331 -0.02437 -2.88961 D46 -2.90145 -0.00275 0.00000 -0.05317 -0.05327 -2.95472 D47 1.23233 0.00236 0.00000 -0.04007 -0.03981 1.19252 D48 -0.82645 -0.00326 0.00000 -0.03559 -0.03579 -0.86224 D49 0.38234 0.00069 0.00000 -0.02666 -0.02818 0.35416 D50 -3.02690 0.00314 0.00000 0.11785 0.11635 -2.91055 D51 -2.91247 -0.00181 0.00000 -0.07432 -0.07567 -2.98814 D52 -0.03852 0.00064 0.00000 0.07019 0.06885 0.03034 D53 -1.55317 0.01564 0.00000 -0.11163 -0.11332 -1.66649 D54 2.61089 0.01120 0.00000 -0.04940 -0.05232 2.55857 Item Value Threshold Converged? Maximum Force 0.034046 0.000450 NO RMS Force 0.008580 0.000300 NO Maximum Displacement 0.362857 0.001800 NO RMS Displacement 0.075404 0.001200 NO Predicted change in Energy= 1.071939D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.238977 1.197847 -0.220403 2 6 0 0.073501 1.142407 0.634510 3 6 0 0.086608 -1.153967 0.607395 4 6 0 -1.321978 1.237269 0.098167 5 6 0 -1.341869 -1.241928 0.177178 6 6 0 -1.755216 -0.024345 -0.651009 7 1 0 1.654009 2.149199 -0.495460 8 1 0 -2.036225 1.441878 0.918516 9 1 0 -2.013499 -1.355080 1.047932 10 1 0 0.163804 1.494189 1.660862 11 1 0 0.264709 -1.543962 1.606882 12 1 0 -1.382332 2.105197 -0.593159 13 1 0 -1.474329 -2.156624 -0.441353 14 1 0 -2.841483 -0.017416 -0.841791 15 1 0 -1.259099 -0.064241 -1.641872 16 6 0 1.576660 0.019493 -0.903022 17 1 0 2.287642 0.049272 -1.728647 18 6 0 1.178490 -1.183032 -0.352985 19 1 0 1.567973 -2.125614 -0.692143 20 3 0 2.156117 0.028316 1.476001 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.446474 0.000000 3 C 2.746677 2.296572 0.000000 4 C 2.580994 1.498006 2.821602 0.000000 5 C 3.573701 2.810245 1.494447 2.480536 0.000000 6 C 3.262571 2.521523 2.500389 1.529913 1.529463 7 H 1.073768 2.188257 3.818893 3.168675 4.574655 8 H 3.476153 2.149717 3.367734 1.106790 2.869587 9 H 4.324894 3.280843 2.155219 2.846143 1.105487 10 H 2.187002 1.088716 2.851050 2.171536 3.457557 11 H 3.435940 2.863328 1.087561 3.539638 2.171720 12 H 2.798838 2.133913 3.771109 1.111248 3.434865 13 H 4.320107 3.799588 2.131130 3.439885 1.112113 14 H 4.302690 3.467245 3.459134 2.183267 2.187823 15 H 3.139080 2.900645 2.838597 2.173849 2.168580 16 C 1.403038 2.425784 2.424588 3.299615 3.357950 17 H 2.166500 3.417877 3.427745 4.216390 4.297990 18 C 2.385334 2.757501 1.454435 3.509093 2.576189 19 H 3.372857 3.830590 2.197121 4.503930 3.162879 20 Li 2.255379 2.507308 2.536758 3.931556 3.941620 6 7 8 9 10 6 C 0.000000 7 H 4.046147 0.000000 8 H 2.166146 4.014655 0.000000 9 H 2.173469 5.302136 2.800043 0.000000 10 H 3.366502 2.701754 2.322486 3.637948 0.000000 11 H 3.389307 4.470954 3.831891 2.353366 3.040305 12 H 2.162715 3.038231 1.775592 3.881374 2.800799 13 H 2.160895 5.322550 3.887697 1.775147 4.520091 14 H 1.102915 5.002361 2.424183 2.458853 4.192848 15 H 1.108843 3.834028 3.070489 3.077406 3.919363 16 C 3.341681 2.169732 4.288836 4.311022 3.277864 17 H 4.184666 2.516334 5.257628 5.308617 4.252911 18 C 3.168281 3.369003 4.340652 3.490123 3.500383 19 H 3.931998 4.280200 5.320852 4.055678 4.539967 20 Li 4.452580 2.938862 4.459224 4.413924 2.480377 11 12 13 14 15 11 H 0.000000 12 H 4.568290 0.000000 13 H 2.755879 4.265516 0.000000 14 H 4.239666 2.587745 2.570151 0.000000 15 H 3.881490 2.412767 2.421908 1.773770 0.000000 16 C 3.235000 3.633429 3.775865 4.418721 2.931627 17 H 4.213835 4.357163 4.547035 5.205659 3.549618 18 C 2.192337 4.174678 2.827214 4.213998 2.975696 19 H 2.705981 5.158861 3.052778 4.889805 3.625407 20 Li 2.463050 4.595157 4.650844 5.509107 4.625300 16 17 18 19 20 16 C 0.000000 17 H 1.089972 0.000000 18 C 1.380995 2.154353 0.000000 19 H 2.155465 2.514436 1.074796 0.000000 20 Li 2.448591 3.207414 2.401730 3.112263 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 -1.290868 -1.144337 -0.215049 2 6 0 -0.113304 -1.148116 0.624961 3 6 0 -0.036270 1.147150 0.633072 4 6 0 1.270399 -1.289131 0.068632 5 6 0 1.388961 1.185827 0.185196 6 6 0 1.743419 -0.033806 -0.666926 7 1 0 -1.746534 -2.074233 -0.499021 8 1 0 1.986434 -1.534494 0.876144 9 1 0 2.075577 1.258816 1.048522 10 1 0 -0.204301 -1.512234 1.646940 11 1 0 -0.186106 1.528011 1.640684 12 1 0 1.287689 -2.147743 -0.636604 13 1 0 1.549457 2.104271 -0.421018 14 1 0 2.826048 -0.080298 -0.872291 15 1 0 1.236663 0.041130 -1.650346 16 6 0 -1.590540 0.056969 -0.875031 17 1 0 -2.312615 0.068109 -1.691440 18 6 0 -1.138318 1.234136 -0.312076 19 1 0 -1.494655 2.196493 -0.631575 20 3 0 -2.139508 0.033338 1.511111 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7124834 1.8952347 1.4899260 Standard basis: VSTO-6G (5D, 7F) There are 47 symmetry adapted cartesian basis functions of A symmetry. There are 47 symmetry adapted basis functions of A symmetry. 47 basis functions, 282 primitive gaussians, 47 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 221.0555871193 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 pm6 TS berny.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999772 -0.005893 -0.007065 0.019245 Ang= -2.44 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) = 0.107911936934 A.U. after 17 cycles NFock= 16 Conv=0.71D-08 -V/T= 1.0039 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 -0.002066748 0.007904697 -0.003738389 2 6 -0.000223983 -0.047534115 0.002667470 3 6 0.001785805 0.047571877 0.006083507 4 6 -0.001865802 0.006316736 -0.001578464 5 6 -0.001312624 -0.006622185 -0.003621364 6 6 -0.000683346 0.000299845 -0.001817620 7 1 0.000502723 0.000279009 0.001336417 8 1 0.000078858 0.000186317 0.000092838 9 1 0.000446829 0.000276778 0.000400492 10 1 -0.000808474 0.002445931 -0.000297665 11 1 -0.000503499 -0.003252813 -0.000915347 12 1 -0.000101735 0.000200839 0.000390101 13 1 -0.000617201 -0.000305967 0.000726313 14 1 0.000078463 -0.000204746 0.000001463 15 1 0.000793175 0.000331438 0.000607566 16 6 0.003577772 0.001000852 -0.002369463 17 1 -0.001101473 0.000148980 -0.000486623 18 6 -0.002687579 -0.007458054 -0.001408313 19 1 -0.000448446 -0.000884175 0.001113583 20 3 0.005157286 -0.000701243 0.002813498 ------------------------------------------------------------------- Cartesian Forces: Max 0.047571877 RMS 0.009041942 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019652628 RMS 0.005363635 Search for a saddle point. Step number 2 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.06257 -0.00202 0.00281 0.00495 0.00668 Eigenvalues --- 0.00898 0.01350 0.01676 0.01778 0.02224 Eigenvalues --- 0.02311 0.02509 0.02957 0.03152 0.03163 Eigenvalues --- 0.03540 0.03550 0.04677 0.05265 0.05683 Eigenvalues --- 0.06033 0.06153 0.06667 0.07159 0.07398 Eigenvalues --- 0.08219 0.09445 0.09757 0.09778 0.10427 Eigenvalues --- 0.12901 0.14209 0.14657 0.15216 0.16897 Eigenvalues --- 0.24619 0.25060 0.25492 0.25540 0.25567 Eigenvalues --- 0.26660 0.26785 0.26866 0.27505 0.27672 Eigenvalues --- 0.28389 0.32653 0.34834 0.36560 0.37536 Eigenvalues --- 0.40485 0.43458 0.46795 0.54973 Eigenvectors required to have negative eigenvalues: D27 D5 D1 D26 D53 1 0.29725 -0.29485 -0.26685 0.26626 0.23545 D3 D25 D11 D22 D13 1 -0.23245 0.21562 -0.21271 -0.20138 0.19685 RFO step: Lambda0=2.669626403D-02 Lambda=-1.28149053D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.726 Iteration 1 RMS(Cart)= 0.10258283 RMS(Int)= 0.00600873 Iteration 2 RMS(Cart)= 0.00774121 RMS(Int)= 0.00207954 Iteration 3 RMS(Cart)= 0.00003173 RMS(Int)= 0.00207931 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00207931 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.73344 0.00375 0.00000 -0.04157 -0.04340 2.69004 R2 2.02913 0.00010 0.00000 0.00463 0.00463 2.03376 R3 2.65136 -0.00651 0.00000 0.02016 0.01963 2.67098 R4 4.26205 -0.00477 0.00000 -0.06265 -0.06076 4.20129 R5 2.83082 0.00323 0.00000 -0.00302 -0.00192 2.82890 R6 2.05738 0.00044 0.00000 0.00726 0.00726 2.06463 R7 2.82409 0.00368 0.00000 -0.01448 -0.01496 2.80913 R8 2.05519 0.00024 0.00000 0.00599 0.00599 2.06118 R9 2.74848 0.00178 0.00000 -0.02259 -0.02025 2.72823 R10 2.89112 -0.01107 0.00000 -0.00787 -0.00665 2.88447 R11 2.09153 0.00005 0.00000 0.00269 0.00269 2.09422 R12 2.09995 -0.00008 0.00000 0.00487 0.00487 2.10483 R13 2.89027 -0.00975 0.00000 -0.00958 -0.01152 2.87874 R14 2.08907 0.00002 0.00000 0.00049 0.00049 2.08956 R15 2.10159 -0.00008 0.00000 0.00615 0.00615 2.10774 R16 2.08421 -0.00008 0.00000 0.00195 0.00195 2.08616 R17 2.09541 -0.00020 0.00000 -0.00087 -0.00087 2.09454 R18 2.05975 -0.00035 0.00000 -0.00254 -0.00254 2.05721 R19 2.60970 -0.00474 0.00000 -0.01304 -0.01313 2.59657 R20 4.62717 0.00604 0.00000 0.13665 0.13738 4.76454 R21 2.03107 0.00026 0.00000 0.00901 0.00901 2.04008 R22 4.53861 -0.00643 0.00000 0.14887 0.14654 4.68515 A1 2.09069 0.00517 0.00000 0.01169 0.01374 2.10443 A2 2.03677 -0.00494 0.00000 0.01381 0.00854 2.04530 A3 1.43359 -0.00149 0.00000 0.00550 0.00384 1.43743 A4 2.12522 -0.00005 0.00000 -0.01529 -0.01319 2.11203 A5 2.08855 -0.00632 0.00000 -0.11211 -0.11163 1.97692 A6 2.13714 -0.00776 0.00000 0.03935 0.03906 2.17620 A7 2.06913 0.00363 0.00000 0.00033 0.00078 2.06991 A8 1.97614 -0.00061 0.00000 -0.01952 -0.02037 1.95577 A9 1.98230 0.00004 0.00000 -0.02223 -0.02127 1.96103 A10 2.12507 -0.00944 0.00000 0.03752 0.03791 2.16298 A11 2.06773 0.00425 0.00000 -0.01043 -0.01137 2.05636 A12 1.96807 0.00037 0.00000 0.04361 0.04160 2.00967 A13 1.92569 0.00082 0.00000 -0.00793 -0.00933 1.91636 A14 1.89948 -0.00126 0.00000 -0.02149 -0.01918 1.88030 A15 1.90992 -0.00191 0.00000 -0.00530 -0.00345 1.90647 A16 1.90080 0.00210 0.00000 -0.00614 -0.00684 1.89396 A17 1.85633 -0.00012 0.00000 -0.00573 -0.00618 1.85016 A18 1.94696 0.00191 0.00000 0.01455 0.00559 1.95255 A19 1.93906 -0.00020 0.00000 0.00446 0.00766 1.94672 A20 1.89903 -0.00118 0.00000 -0.01510 -0.01298 1.88605 A21 1.92176 -0.00182 0.00000 0.00819 0.00980 1.93156 A22 1.89802 0.00117 0.00000 -0.00748 -0.00412 1.89390 A23 1.85619 0.00007 0.00000 -0.00631 -0.00745 1.84874 A24 1.89103 -0.01965 0.00000 -0.01058 -0.01465 1.87638 A25 1.93738 0.00552 0.00000 -0.00448 -0.00380 1.93358 A26 1.91830 0.00609 0.00000 0.01121 0.01296 1.93126 A27 1.94426 0.00502 0.00000 0.00214 0.00519 1.94946 A28 1.91167 0.00671 0.00000 0.00606 0.00540 1.91708 A29 1.86118 -0.00297 0.00000 -0.00368 -0.00434 1.85684 A30 2.09738 0.00559 0.00000 -0.00760 -0.00588 2.09150 A31 2.05799 -0.01159 0.00000 0.00016 -0.00284 2.05515 A32 2.11012 0.00573 0.00000 0.00162 0.00258 2.11270 A33 2.19135 -0.00044 0.00000 0.03814 0.03779 2.22915 A34 2.05110 -0.00520 0.00000 0.04055 0.03385 2.08494 A35 2.09202 0.00529 0.00000 -0.00037 -0.00611 2.08591 A36 1.36194 -0.00301 0.00000 -0.09488 -0.09430 1.26764 A37 2.13351 0.00001 0.00000 -0.02011 -0.02295 2.11057 A38 2.13545 -0.00562 0.00000 -0.04870 -0.04927 2.08617 A39 1.07381 -0.00519 0.00000 -0.01252 -0.01442 1.05939 D1 1.49657 -0.00911 0.00000 0.22138 0.22202 1.71859 D2 -1.14583 0.00189 0.00000 0.18058 0.17965 -0.96618 D3 -1.38688 -0.00983 0.00000 0.18139 0.18254 -1.20435 D4 2.25390 0.00116 0.00000 0.14059 0.14017 2.39407 D5 -2.69608 -0.01645 0.00000 0.09598 0.09607 -2.60000 D6 0.94471 -0.00546 0.00000 0.05519 0.05371 0.99841 D7 2.89245 0.00035 0.00000 -0.06235 -0.06429 2.82816 D8 -0.44833 -0.00049 0.00000 -0.09451 -0.09545 -0.54378 D9 0.01448 -0.00119 0.00000 -0.10759 -0.10825 -0.09377 D10 2.95689 -0.00204 0.00000 -0.13976 -0.13941 2.81748 D11 1.61396 -0.01125 0.00000 0.03037 0.02539 1.63934 D12 -2.57656 -0.00715 0.00000 0.02828 0.02824 -2.54833 D13 1.26099 0.00780 0.00000 0.02249 0.01985 1.28083 D14 -2.88071 0.00619 0.00000 0.04074 0.03840 -2.84230 D15 -0.85011 0.00578 0.00000 0.01684 0.01514 -0.83496 D16 -2.35587 -0.00143 0.00000 0.06539 0.06401 -2.29186 D17 -0.21438 -0.00303 0.00000 0.08365 0.08256 -0.13181 D18 1.81622 -0.00345 0.00000 0.05974 0.05930 1.87553 D19 2.49513 0.00246 0.00000 0.19433 0.19249 2.68761 D20 0.34362 0.00358 0.00000 0.17001 0.16988 0.51350 D21 -1.69416 0.00433 0.00000 0.18424 0.18238 -1.51177 D22 -1.13742 -0.00694 0.00000 0.20022 0.19896 -0.93846 D23 2.99426 -0.00582 0.00000 0.17589 0.17635 -3.11258 D24 0.95648 -0.00507 0.00000 0.19012 0.18886 1.14534 D25 1.52968 0.01017 0.00000 0.01220 0.01205 1.54173 D26 -1.49185 0.00929 0.00000 -0.16921 -0.17132 -1.66317 D27 2.68644 0.01693 0.00000 -0.06143 -0.06664 2.61980 D28 -2.12580 -0.00105 0.00000 0.01613 0.01725 -2.10855 D29 1.13586 -0.00193 0.00000 -0.16528 -0.16612 0.96974 D30 -0.96904 0.00571 0.00000 -0.05750 -0.06144 -1.03048 D31 0.78710 0.00183 0.00000 -0.02602 -0.02958 0.75751 D32 2.92723 -0.00151 0.00000 -0.03328 -0.03517 2.89207 D33 -1.30123 0.00200 0.00000 -0.03356 -0.03477 -1.33600 D34 -1.36320 0.00190 0.00000 -0.04229 -0.04455 -1.40775 D35 0.77694 -0.00143 0.00000 -0.04955 -0.05014 0.72680 D36 2.83166 0.00207 0.00000 -0.04983 -0.04974 2.78192 D37 2.89744 0.00194 0.00000 -0.02908 -0.03156 2.86588 D38 -1.24561 -0.00140 0.00000 -0.03635 -0.03714 -1.28276 D39 0.80911 0.00211 0.00000 -0.03663 -0.03675 0.77236 D40 -0.86022 -0.00143 0.00000 -0.10337 -0.10345 -0.96368 D41 -2.99617 0.00169 0.00000 -0.09200 -0.09219 -3.08836 D42 1.23226 -0.00191 0.00000 -0.09257 -0.09343 1.13882 D43 1.30109 -0.00166 0.00000 -0.08146 -0.08224 1.21886 D44 -0.83485 0.00147 0.00000 -0.07009 -0.07097 -0.90583 D45 -2.88961 -0.00213 0.00000 -0.07066 -0.07221 -2.96183 D46 -2.95472 -0.00191 0.00000 -0.08877 -0.08813 -3.04285 D47 1.19252 0.00121 0.00000 -0.07741 -0.07687 1.11565 D48 -0.86224 -0.00239 0.00000 -0.07797 -0.07811 -0.94035 D49 0.35416 0.00055 0.00000 -0.04726 -0.04932 0.30484 D50 -2.91055 0.00183 0.00000 0.14035 0.13802 -2.77253 D51 -2.98814 -0.00034 0.00000 -0.08077 -0.08191 -3.07004 D52 0.03034 0.00094 0.00000 0.10684 0.10544 0.13577 D53 -1.66649 0.01148 0.00000 -0.11074 -0.10884 -1.77533 D54 2.55857 0.00756 0.00000 -0.04827 -0.05060 2.50797 Item Value Threshold Converged? Maximum Force 0.019653 0.000450 NO RMS Force 0.005364 0.000300 NO Maximum Displacement 0.399633 0.001800 NO RMS Displacement 0.103524 0.001200 NO Predicted change in Energy= 6.097056D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.270274 1.211024 -0.148480 2 6 0 0.069068 1.184879 0.614929 3 6 0 0.107938 -1.203431 0.547247 4 6 0 -1.310265 1.223449 0.034472 5 6 0 -1.349009 -1.226112 0.253035 6 6 0 -1.765171 -0.066524 -0.642959 7 1 0 1.812892 2.130508 -0.283983 8 1 0 -2.040744 1.500181 0.820578 9 1 0 -1.950395 -1.237788 1.180871 10 1 0 0.093142 1.560008 1.640783 11 1 0 0.348690 -1.697233 1.489526 12 1 0 -1.339797 2.046315 -0.715615 13 1 0 -1.580598 -2.181542 -0.273807 14 1 0 -2.855495 -0.054998 -0.815473 15 1 0 -1.291952 -0.172593 -1.639617 16 6 0 1.563957 0.070275 -0.929638 17 1 0 2.287817 0.140317 -1.739721 18 6 0 1.134101 -1.150007 -0.466884 19 1 0 1.593379 -2.065703 -0.807503 20 3 0 2.024629 -0.012167 1.547836 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.423507 0.000000 3 C 2.768511 2.389586 0.000000 4 C 2.587046 1.496989 2.857269 0.000000 5 C 3.600206 2.820423 1.486529 2.459597 0.000000 6 C 3.330250 2.552004 2.493529 1.526395 1.523364 7 H 1.076218 2.177884 3.835748 3.267763 4.642510 8 H 3.462012 2.143131 3.464255 1.108216 2.869368 9 H 4.258704 3.204346 2.153925 2.789567 1.105749 10 H 2.169998 1.092556 2.971975 2.159412 3.430467 11 H 3.462708 3.024844 1.090730 3.660561 2.152452 12 H 2.798539 2.120688 3.775130 1.113827 3.412791 13 H 4.433135 3.852797 2.117070 3.429589 1.115367 14 H 4.366882 3.483735 3.458011 2.178203 2.186942 15 H 3.271526 2.962783 2.793688 2.179872 2.166862 16 C 1.413424 2.421306 2.433825 3.243527 3.400691 17 H 2.171141 3.399755 3.433330 4.155373 4.366315 18 C 2.386293 2.785015 1.443719 3.443774 2.586486 19 H 3.357923 3.861751 2.187554 4.467504 3.238410 20 Li 2.223227 2.475370 2.468601 3.865041 3.812034 6 7 8 9 10 6 C 0.000000 7 H 4.214065 0.000000 8 H 2.161584 4.058063 0.000000 9 H 2.175436 5.258663 2.763050 0.000000 10 H 3.363690 2.643432 2.286873 3.495029 0.000000 11 H 3.416887 4.465515 4.047264 2.364773 3.270750 12 H 2.156458 3.183212 1.774677 3.841200 2.800432 13 H 2.154911 5.487226 3.868397 1.772994 4.523965 14 H 1.103947 5.181964 2.399804 2.490699 4.163640 15 H 1.108383 4.096592 3.067804 3.085991 3.959977 16 C 3.344247 2.173339 4.254616 4.303015 3.315066 17 H 4.203853 2.511093 5.209683 5.328364 4.273163 18 C 3.100115 3.354995 4.331362 3.498130 3.587483 19 H 3.911988 4.234436 5.345374 4.146975 4.624997 20 Li 4.377798 2.826915 4.398109 4.175838 2.492191 11 12 13 14 15 11 H 0.000000 12 H 4.661308 0.000000 13 H 2.658205 4.257694 0.000000 14 H 4.275133 2.592842 2.537903 0.000000 15 H 3.848087 2.404084 2.446351 1.771358 0.000000 16 C 3.233158 3.518853 3.922883 4.422700 2.952841 17 H 4.191043 4.223885 4.743898 5.229344 3.594813 18 C 2.178042 4.049508 2.910486 4.151798 2.866422 19 H 2.638439 5.051797 3.220617 4.882159 3.549847 20 Li 2.377313 4.547518 4.585001 5.422423 4.602749 16 17 18 19 20 16 C 0.000000 17 H 1.088630 0.000000 18 C 1.374047 2.148514 0.000000 19 H 2.139669 2.493552 1.079563 0.000000 20 Li 2.521287 3.301597 2.479277 3.154458 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 -1.385734 -1.083885 -0.130235 2 6 0 -0.171645 -1.184282 0.606164 3 6 0 0.005413 1.198683 0.590358 4 6 0 1.186207 -1.333903 -0.006068 5 6 0 1.452011 1.096354 0.263782 6 6 0 1.742456 -0.074923 -0.665945 7 1 0 -2.012384 -1.947117 -0.273006 8 1 0 1.904548 -1.693810 0.757213 9 1 0 2.070966 1.031967 1.177801 10 1 0 -0.208576 -1.579501 1.624062 11 1 0 -0.169968 1.690141 1.548169 12 1 0 1.125330 -2.138363 -0.774018 13 1 0 1.758603 2.038941 -0.247661 14 1 0 2.823427 -0.180987 -0.863309 15 1 0 1.260398 0.096707 -1.649142 16 6 0 -1.590519 0.096644 -0.880022 17 1 0 -2.334294 0.111252 -1.674817 18 6 0 -1.042043 1.261932 -0.401187 19 1 0 -1.423083 2.223100 -0.711702 20 3 0 -1.990618 0.162653 1.608442 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6730154 1.9043539 1.4988817 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 220.8959505636 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 pm6 TS berny.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999689 0.000021 -0.004208 0.024577 Ang= 2.86 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) = 0.113948308293 A.U. after 17 cycles NFock= 16 Conv=0.82D-08 -V/T= 1.0041 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.008930541 0.011193039 -0.007214039 2 6 0.002395474 -0.023612103 0.003434778 3 6 0.006936965 0.024703069 0.010214344 4 6 -0.001814943 0.007429140 -0.003183291 5 6 -0.002462974 -0.008437749 -0.005496247 6 6 -0.002013648 0.001219870 -0.001559195 7 1 0.001941166 -0.000251984 0.002540894 8 1 0.000189751 -0.000250556 0.000111156 9 1 0.000818401 0.000871190 0.000471256 10 1 -0.000352940 0.003626695 -0.001006613 11 1 -0.000795570 -0.006166292 -0.002806829 12 1 0.000027381 0.000206783 0.000600777 13 1 -0.000794721 -0.000120292 0.001128973 14 1 0.000233872 -0.000320051 -0.000003674 15 1 0.001177353 0.000717268 0.000706092 16 6 0.006807895 0.001940815 -0.003764933 17 1 -0.001924150 0.000450983 -0.000796588 18 6 -0.004534739 -0.008479416 0.001944316 19 1 -0.000503138 -0.001674778 0.000410414 20 3 0.003599105 -0.003045632 0.004268407 ------------------------------------------------------------------- Cartesian Forces: Max 0.024703069 RMS 0.005867160 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006936459 RMS 0.002141129 Search for a saddle point. Step number 3 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 Eigenvalues --- -0.06914 0.00107 0.00307 0.00398 0.00773 Eigenvalues --- 0.00899 0.01384 0.01689 0.01806 0.02208 Eigenvalues --- 0.02332 0.02512 0.02965 0.03142 0.03196 Eigenvalues --- 0.03542 0.03549 0.04684 0.05190 0.05672 Eigenvalues --- 0.05975 0.06136 0.06662 0.07149 0.07391 Eigenvalues --- 0.08229 0.09429 0.09694 0.09755 0.10361 Eigenvalues --- 0.12788 0.14130 0.14553 0.15149 0.16859 Eigenvalues --- 0.24592 0.25055 0.25491 0.25538 0.25566 Eigenvalues --- 0.26657 0.26775 0.26840 0.27493 0.27661 Eigenvalues --- 0.28375 0.32636 0.34740 0.36452 0.37500 Eigenvalues --- 0.40447 0.43354 0.46690 0.54901 Eigenvectors required to have negative eigenvalues: D27 D5 D1 D26 D53 1 -0.30991 0.29676 0.27637 -0.27085 -0.23823 D3 D25 D22 D13 D11 1 0.23490 -0.20832 0.20206 -0.19313 0.18951 RFO step: Lambda0=4.140942064D-03 Lambda=-9.43634096D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.738 Iteration 1 RMS(Cart)= 0.04249620 RMS(Int)= 0.00231204 Iteration 2 RMS(Cart)= 0.00176518 RMS(Int)= 0.00099684 Iteration 3 RMS(Cart)= 0.00000286 RMS(Int)= 0.00099683 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00099683 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69004 0.00009 0.00000 -0.01348 -0.01265 2.67739 R2 2.03376 0.00044 0.00000 0.00165 0.00165 2.03541 R3 2.67098 0.00053 0.00000 -0.01517 -0.01461 2.65638 R4 4.20129 0.00314 0.00000 0.21032 0.20972 4.41101 R5 2.82890 0.00226 0.00000 0.00966 0.00992 2.83882 R6 2.06463 0.00029 0.00000 0.00192 0.00192 2.06655 R7 2.80913 0.00432 0.00000 0.01290 0.01248 2.82162 R8 2.06118 0.00019 0.00000 0.00622 0.00622 2.06740 R9 2.72823 -0.00116 0.00000 -0.01839 -0.01924 2.70899 R10 2.88447 -0.00208 0.00000 0.00042 0.00002 2.88449 R11 2.09422 -0.00011 0.00000 -0.00229 -0.00229 2.09193 R12 2.10483 -0.00025 0.00000 -0.00055 -0.00055 2.10428 R13 2.87874 0.00085 0.00000 0.00294 0.00295 2.88169 R14 2.08956 -0.00006 0.00000 0.00188 0.00188 2.09144 R15 2.10774 -0.00027 0.00000 -0.00395 -0.00395 2.10378 R16 2.08616 -0.00023 0.00000 -0.00212 -0.00212 2.08404 R17 2.09454 -0.00020 0.00000 -0.00009 -0.00009 2.09445 R18 2.05721 -0.00066 0.00000 -0.00681 -0.00681 2.05041 R19 2.59657 0.00402 0.00000 0.02706 0.02748 2.62405 R20 4.76454 0.00298 0.00000 0.10592 0.10650 4.87105 R21 2.04008 0.00108 0.00000 0.00453 0.00453 2.04461 R22 4.68515 -0.00265 0.00000 -0.10110 -0.10135 4.58381 A1 2.10443 0.00145 0.00000 0.01545 0.00876 2.11319 A2 2.04530 -0.00119 0.00000 0.01445 0.01117 2.05648 A3 1.43743 0.00068 0.00000 -0.05939 -0.05816 1.37927 A4 2.11203 0.00009 0.00000 0.00559 0.00082 2.11286 A5 1.97692 -0.00256 0.00000 -0.06901 -0.06905 1.90788 A6 2.17620 -0.00414 0.00000 -0.02617 -0.02607 2.15013 A7 2.06991 0.00152 0.00000 0.00771 0.00644 2.07635 A8 1.95577 0.00051 0.00000 -0.00401 -0.00474 1.95102 A9 1.96103 0.00165 0.00000 -0.03050 -0.03137 1.92966 A10 2.16298 -0.00694 0.00000 0.00074 -0.00119 2.16178 A11 2.05636 0.00235 0.00000 -0.00882 -0.00979 2.04657 A12 2.00967 -0.00159 0.00000 -0.00391 -0.00365 2.00602 A13 1.91636 0.00088 0.00000 0.00639 0.00669 1.92305 A14 1.88030 -0.00020 0.00000 -0.01233 -0.01277 1.86753 A15 1.90647 -0.00039 0.00000 0.00421 0.00367 1.91013 A16 1.89396 0.00167 0.00000 0.00537 0.00571 1.89967 A17 1.85016 -0.00026 0.00000 0.00032 0.00036 1.85051 A18 1.95255 0.00091 0.00000 0.01249 0.01257 1.96511 A19 1.94672 -0.00078 0.00000 -0.01531 -0.01554 1.93119 A20 1.88605 -0.00002 0.00000 0.00241 0.00237 1.88843 A21 1.93156 -0.00065 0.00000 -0.01039 -0.01025 1.92131 A22 1.89390 0.00053 0.00000 0.01097 0.01069 1.90459 A23 1.84874 0.00002 0.00000 0.00028 0.00034 1.84908 A24 1.87638 -0.00438 0.00000 -0.00786 -0.00838 1.86800 A25 1.93358 0.00153 0.00000 0.00792 0.00829 1.94187 A26 1.93126 0.00073 0.00000 -0.00767 -0.00772 1.92354 A27 1.94946 0.00074 0.00000 -0.00243 -0.00265 1.94681 A28 1.91708 0.00190 0.00000 0.00523 0.00573 1.92280 A29 1.85684 -0.00037 0.00000 0.00487 0.00479 1.86163 A30 2.09150 0.00214 0.00000 0.01149 0.01085 2.10235 A31 2.05515 -0.00421 0.00000 -0.00912 -0.00799 2.04716 A32 2.11270 0.00221 0.00000 0.00021 -0.00030 2.11240 A33 2.22915 0.00010 0.00000 0.05242 0.05133 2.28048 A34 2.08494 -0.00147 0.00000 0.01441 0.01498 2.09993 A35 2.08591 0.00113 0.00000 -0.00739 -0.00857 2.07733 A36 1.26764 -0.00087 0.00000 -0.03948 -0.04044 1.22719 A37 2.11057 0.00034 0.00000 -0.00831 -0.00791 2.10266 A38 2.08617 -0.00167 0.00000 -0.05368 -0.05352 2.03266 A39 1.05939 -0.00043 0.00000 -0.00853 -0.00976 1.04964 D1 1.71859 -0.00315 0.00000 0.15086 0.15097 1.86956 D2 -0.96618 0.00226 0.00000 0.21108 0.21167 -0.75451 D3 -1.20435 -0.00489 0.00000 -0.02839 -0.02920 -1.23355 D4 2.39407 0.00052 0.00000 0.03183 0.03150 2.42557 D5 -2.60000 -0.00559 0.00000 0.03727 0.03730 -2.56270 D6 0.99841 -0.00018 0.00000 0.09749 0.09801 1.09642 D7 2.82816 -0.00060 0.00000 0.00953 0.00951 2.83767 D8 -0.54378 0.00031 0.00000 0.02178 0.02200 -0.52178 D9 -0.09377 -0.00253 0.00000 -0.17187 -0.17168 -0.26544 D10 2.81748 -0.00161 0.00000 -0.15961 -0.15918 2.65829 D11 1.63934 -0.00400 0.00000 0.03817 0.03906 1.67840 D12 -2.54833 -0.00237 0.00000 0.02367 0.02552 -2.52281 D13 1.28083 0.00377 0.00000 -0.00194 -0.00115 1.27968 D14 -2.84230 0.00277 0.00000 0.00590 0.00641 -2.83590 D15 -0.83496 0.00281 0.00000 0.00288 0.00328 -0.83168 D16 -2.29186 -0.00101 0.00000 -0.05562 -0.05497 -2.34683 D17 -0.13181 -0.00201 0.00000 -0.04777 -0.04741 -0.17922 D18 1.87553 -0.00197 0.00000 -0.05080 -0.05053 1.82499 D19 2.68761 0.00204 0.00000 0.12580 0.12568 2.81329 D20 0.51350 0.00281 0.00000 0.14166 0.14151 0.65501 D21 -1.51177 0.00323 0.00000 0.14839 0.14826 -1.36351 D22 -0.93846 -0.00346 0.00000 0.03767 0.03812 -0.90034 D23 -3.11258 -0.00269 0.00000 0.05353 0.05395 -3.05862 D24 1.14534 -0.00227 0.00000 0.06025 0.06070 1.20604 D25 1.54173 0.00340 0.00000 -0.04975 -0.04948 1.49225 D26 -1.66317 0.00337 0.00000 -0.07311 -0.07254 -1.73571 D27 2.61980 0.00581 0.00000 0.00703 0.00706 2.62686 D28 -2.10855 -0.00274 0.00000 -0.14752 -0.14753 -2.25608 D29 0.96974 -0.00277 0.00000 -0.17089 -0.17059 0.79915 D30 -1.03048 -0.00033 0.00000 -0.09075 -0.09099 -1.12146 D31 0.75751 0.00067 0.00000 0.00952 0.01017 0.76768 D32 2.89207 -0.00032 0.00000 0.00628 0.00651 2.89857 D33 -1.33600 0.00064 0.00000 0.01246 0.01275 -1.32325 D34 -1.40775 0.00099 0.00000 0.00053 0.00103 -1.40672 D35 0.72680 0.00000 0.00000 -0.00271 -0.00263 0.72417 D36 2.78192 0.00095 0.00000 0.00347 0.00361 2.78553 D37 2.86588 0.00059 0.00000 -0.00501 -0.00450 2.86137 D38 -1.28276 -0.00039 0.00000 -0.00825 -0.00816 -1.29092 D39 0.77236 0.00056 0.00000 -0.00207 -0.00192 0.77044 D40 -0.96368 0.00028 0.00000 -0.02164 -0.02131 -0.98499 D41 -3.08836 0.00083 0.00000 -0.02475 -0.02442 -3.11279 D42 1.13882 -0.00039 0.00000 -0.03264 -0.03241 1.10641 D43 1.21886 -0.00056 0.00000 -0.04025 -0.04009 1.17877 D44 -0.90583 -0.00002 0.00000 -0.04336 -0.04320 -0.94903 D45 -2.96183 -0.00123 0.00000 -0.05125 -0.05119 -3.01302 D46 -3.04285 -0.00060 0.00000 -0.03929 -0.03923 -3.08208 D47 1.11565 -0.00005 0.00000 -0.04240 -0.04234 1.07331 D48 -0.94035 -0.00126 0.00000 -0.05029 -0.05033 -0.99067 D49 0.30484 -0.00093 0.00000 0.00579 0.00638 0.31121 D50 -2.77253 -0.00092 0.00000 0.02945 0.02978 -2.74275 D51 -3.07004 -0.00003 0.00000 0.01974 0.02048 -3.04956 D52 0.13577 -0.00002 0.00000 0.04340 0.04388 0.17966 D53 -1.77533 0.00419 0.00000 -0.02165 -0.02055 -1.79588 D54 2.50797 0.00317 0.00000 0.00126 -0.00023 2.50774 Item Value Threshold Converged? Maximum Force 0.006936 0.000450 NO RMS Force 0.002141 0.000300 NO Maximum Displacement 0.207164 0.001800 NO RMS Displacement 0.042784 0.001200 NO Predicted change in Energy=-4.066721D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.239984 1.233598 -0.191088 2 6 0 0.068814 1.197112 0.605400 3 6 0 0.127986 -1.207217 0.553535 4 6 0 -1.318475 1.225695 0.029780 5 6 0 -1.336960 -1.216225 0.264910 6 6 0 -1.761684 -0.069283 -0.645878 7 1 0 1.853249 2.117819 -0.237828 8 1 0 -2.051007 1.502491 0.812235 9 1 0 -1.920161 -1.190803 1.205179 10 1 0 0.099420 1.623380 1.612006 11 1 0 0.348322 -1.806860 1.441656 12 1 0 -1.343174 2.049026 -0.719541 13 1 0 -1.588845 -2.183587 -0.225136 14 1 0 -2.850024 -0.075266 -0.823933 15 1 0 -1.276851 -0.169147 -1.637527 16 6 0 1.549760 0.094980 -0.955000 17 1 0 2.252777 0.160034 -1.778906 18 6 0 1.140998 -1.135599 -0.458246 19 1 0 1.637433 -2.045230 -0.769314 20 3 0 1.950898 -0.106062 1.583293 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.416815 0.000000 3 C 2.783627 2.405616 0.000000 4 C 2.567987 1.502240 2.878477 0.000000 5 C 3.584718 2.813597 1.493135 2.453283 0.000000 6 C 3.303686 2.553463 2.510844 1.526406 1.524926 7 H 1.077091 2.177830 3.828662 3.305652 4.641770 8 H 3.451026 2.151668 3.486753 1.107002 2.863711 9 H 4.220640 3.165106 2.149375 2.753735 1.106741 10 H 2.168863 1.093571 3.022160 2.161485 3.455605 11 H 3.564450 3.130702 1.094019 3.737378 2.138634 12 H 2.759871 2.115404 3.793172 1.113538 3.410432 13 H 4.436281 3.855742 2.123002 3.429473 1.113275 14 H 4.340712 3.490208 3.470918 2.183339 2.185573 15 H 3.224025 2.950966 2.802126 2.174219 2.172384 16 C 1.405694 2.417177 2.448027 3.236523 3.397144 17 H 2.167823 3.395606 3.438661 4.142562 4.354019 18 C 2.386267 2.778932 1.433535 3.444254 2.582581 19 H 3.353062 3.855280 2.175000 4.480502 3.256360 20 Li 2.334206 2.489333 2.365576 3.856913 3.712223 6 7 8 9 10 6 C 0.000000 7 H 4.244721 0.000000 8 H 2.163393 4.089557 0.000000 9 H 2.170100 5.221865 2.724951 0.000000 10 H 3.380363 2.596589 2.297517 3.487670 0.000000 11 H 3.439345 4.526431 4.135789 2.362512 3.443475 12 H 2.160511 3.233249 1.773715 3.812343 2.774592 13 H 2.162679 5.509108 3.857058 1.772340 4.551739 14 H 1.102825 5.222444 2.409313 2.495269 4.185501 15 H 1.108334 4.121517 3.065130 3.088464 3.958123 16 C 3.329894 2.167561 4.250850 4.284852 3.320996 17 H 4.177587 2.523384 5.199880 5.304991 4.275116 18 C 3.098031 3.337757 4.331574 3.484354 3.603165 19 H 3.933650 4.202384 5.356511 4.157540 4.636256 20 Li 4.330568 2.876050 4.381463 4.037912 2.533726 11 12 13 14 15 11 H 0.000000 12 H 4.732841 0.000000 13 H 2.583163 4.268466 0.000000 14 H 4.284942 2.606552 2.528665 0.000000 15 H 3.847683 2.401539 2.479951 1.773590 0.000000 16 C 3.287006 3.498971 3.946569 4.405026 2.919817 17 H 4.227013 4.197786 4.760758 5.196721 3.547763 18 C 2.165307 4.047372 2.933370 4.145634 2.858448 19 H 2.570412 5.064526 3.274774 4.901123 3.573029 20 Li 2.341159 4.560521 4.485120 5.370711 4.560266 16 17 18 19 20 16 C 0.000000 17 H 1.085028 0.000000 18 C 1.388588 2.158440 0.000000 19 H 2.150038 2.502221 1.081961 0.000000 20 Li 2.577646 3.386195 2.425647 3.064863 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 -1.347455 -1.127358 -0.125081 2 6 0 -0.154317 -1.176130 0.637420 3 6 0 -0.028507 1.225076 0.564132 4 6 0 1.209262 -1.316703 0.022914 5 6 0 1.423720 1.118063 0.233924 6 6 0 1.731640 -0.065116 -0.677489 7 1 0 -2.028485 -1.961559 -0.145868 8 1 0 1.940586 -1.643811 0.786865 9 1 0 2.030289 1.054334 1.157443 10 1 0 -0.188578 -1.591284 1.648543 11 1 0 -0.175805 1.846573 1.452345 12 1 0 1.148298 -2.144974 -0.718851 13 1 0 1.735444 2.059276 -0.272364 14 1 0 2.811534 -0.145056 -0.886447 15 1 0 1.227376 0.064804 -1.655877 16 6 0 -1.590159 0.026221 -0.890800 17 1 0 -2.319761 0.009923 -1.693733 18 6 0 -1.073011 1.224942 -0.417721 19 1 0 -1.506310 2.168083 -0.723293 20 3 0 -1.900543 0.276573 1.655815 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6367364 1.9211654 1.5100522 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 220.8600932369 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 pm6 TS berny.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999854 0.014732 -0.003485 -0.007929 Ang= 1.96 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) = 0.110560705388 A.U. after 17 cycles NFock= 16 Conv=0.39D-08 -V/T= 1.0040 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 -0.011692742 0.008434030 0.002320270 2 6 0.005695211 -0.005871950 -0.000243909 3 6 0.004163644 0.007802552 0.005410171 4 6 0.000184994 0.003865589 -0.001803857 5 6 -0.001096562 -0.003549679 -0.002311755 6 6 0.000081364 0.000168234 -0.000394953 7 1 0.001693459 0.000079877 0.001754084 8 1 0.000564508 -0.000437341 0.000646508 9 1 0.000185252 0.000380419 0.000346948 10 1 0.000127665 0.003122737 -0.001829186 11 1 -0.000849798 -0.005523915 -0.002507224 12 1 -0.000611461 0.000134219 0.000447030 13 1 -0.000120928 0.000105101 0.000403276 14 1 0.000138068 0.000138240 -0.000083298 15 1 0.000776326 -0.000110280 0.000693461 16 6 0.003698112 -0.007538838 -0.002405279 17 1 -0.000912055 0.000037949 -0.000533296 18 6 -0.002868930 -0.001233421 -0.002067112 19 1 0.000740346 -0.000614339 -0.000116887 20 3 0.000103528 0.000610818 0.002275007 ------------------------------------------------------------------- Cartesian Forces: Max 0.011692742 RMS 0.003116990 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006826545 RMS 0.001250738 Search for a saddle point. Step number 4 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.07574 0.00111 0.00353 0.00549 0.00897 Eigenvalues --- 0.01243 0.01517 0.01680 0.01818 0.02252 Eigenvalues --- 0.02351 0.02521 0.02981 0.03150 0.03294 Eigenvalues --- 0.03548 0.03562 0.04688 0.05136 0.05617 Eigenvalues --- 0.05927 0.06129 0.06661 0.07150 0.07391 Eigenvalues --- 0.08272 0.09430 0.09752 0.09793 0.10422 Eigenvalues --- 0.12778 0.14128 0.14515 0.15119 0.16877 Eigenvalues --- 0.24591 0.25058 0.25491 0.25538 0.25566 Eigenvalues --- 0.26658 0.26772 0.26833 0.27494 0.27655 Eigenvalues --- 0.28374 0.32635 0.34724 0.36496 0.37567 Eigenvalues --- 0.40464 0.43373 0.46769 0.54883 Eigenvectors required to have negative eigenvalues: D27 D5 D1 D26 D53 1 0.30670 -0.29395 -0.29036 0.26943 0.23226 D3 D25 D11 D22 D13 1 -0.21383 0.20530 -0.19803 -0.19572 0.18134 RFO step: Lambda0=5.605753036D-05 Lambda=-4.44520838D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03871172 RMS(Int)= 0.00363454 Iteration 2 RMS(Cart)= 0.00357984 RMS(Int)= 0.00183435 Iteration 3 RMS(Cart)= 0.00001998 RMS(Int)= 0.00183422 Iteration 4 RMS(Cart)= 0.00000016 RMS(Int)= 0.00183422 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67739 -0.00645 0.00000 -0.02482 -0.02524 2.65216 R2 2.03541 0.00095 0.00000 0.00073 0.00073 2.03614 R3 2.65638 0.00683 0.00000 0.03910 0.03921 2.69558 R4 4.41101 0.00116 0.00000 -0.05531 -0.05527 4.35574 R5 2.83882 -0.00028 0.00000 0.01323 0.01313 2.85195 R6 2.06655 -0.00046 0.00000 0.00722 0.00722 2.07377 R7 2.82162 0.00069 0.00000 0.03029 0.03044 2.85206 R8 2.06740 0.00082 0.00000 0.00441 0.00441 2.07181 R9 2.70899 -0.00140 0.00000 0.01472 0.01516 2.72415 R10 2.88449 0.00140 0.00000 -0.00242 -0.00214 2.88235 R11 2.09193 -0.00003 0.00000 -0.00097 -0.00097 2.09096 R12 2.10428 -0.00019 0.00000 -0.00576 -0.00576 2.09852 R13 2.88169 0.00160 0.00000 0.00271 0.00271 2.88440 R14 2.09144 0.00021 0.00000 0.00024 0.00024 2.09168 R15 2.10378 -0.00024 0.00000 -0.00680 -0.00680 2.09698 R16 2.08404 -0.00012 0.00000 -0.00315 -0.00315 2.08089 R17 2.09445 -0.00027 0.00000 0.00027 0.00027 2.09472 R18 2.05041 -0.00018 0.00000 -0.00613 -0.00613 2.04427 R19 2.62405 -0.00135 0.00000 -0.02208 -0.02210 2.60195 R20 4.87105 0.00066 0.00000 0.05634 0.05698 4.92803 R21 2.04461 0.00089 0.00000 0.00252 0.00252 2.04713 R22 4.58381 0.00167 0.00000 0.13603 0.13505 4.71886 A1 2.11319 -0.00044 0.00000 0.01157 0.01063 2.12383 A2 2.05648 0.00011 0.00000 -0.00050 -0.00196 2.05452 A3 1.37927 0.00047 0.00000 -0.02959 -0.02935 1.34991 A4 2.11286 0.00038 0.00000 -0.00843 -0.00869 2.10417 A5 1.90788 -0.00018 0.00000 -0.07289 -0.07287 1.83500 A6 2.15013 -0.00113 0.00000 -0.02033 -0.02350 2.12663 A7 2.07635 -0.00024 0.00000 -0.00617 -0.00835 2.06800 A8 1.95102 0.00061 0.00000 -0.02591 -0.02757 1.92345 A9 1.92966 0.00090 0.00000 -0.02917 -0.03949 1.89017 A10 2.16178 -0.00223 0.00000 -0.08150 -0.08860 2.07318 A11 2.04657 0.00002 0.00000 -0.01031 -0.02256 2.02401 A12 2.00602 -0.00114 0.00000 -0.02534 -0.02657 1.97944 A13 1.92305 0.00002 0.00000 -0.00331 -0.00314 1.91990 A14 1.86753 0.00043 0.00000 0.00744 0.00804 1.87557 A15 1.91013 0.00063 0.00000 0.00462 0.00497 1.91510 A16 1.89967 0.00026 0.00000 0.01430 0.01442 1.91409 A17 1.85051 -0.00014 0.00000 0.00499 0.00476 1.85527 A18 1.96511 -0.00077 0.00000 -0.00328 -0.00381 1.96131 A19 1.93119 -0.00016 0.00000 -0.00886 -0.00885 1.92234 A20 1.88843 0.00051 0.00000 0.00177 0.00200 1.89043 A21 1.92131 0.00032 0.00000 -0.00539 -0.00549 1.91583 A22 1.90459 0.00023 0.00000 0.01075 0.01105 1.91564 A23 1.84908 -0.00008 0.00000 0.00609 0.00604 1.85512 A24 1.86800 0.00254 0.00000 -0.00772 -0.00818 1.85981 A25 1.94187 -0.00058 0.00000 0.00596 0.00621 1.94808 A26 1.92354 -0.00106 0.00000 -0.00640 -0.00645 1.91708 A27 1.94681 -0.00092 0.00000 0.00552 0.00577 1.95258 A28 1.92280 -0.00074 0.00000 -0.00558 -0.00564 1.91716 A29 1.86163 0.00068 0.00000 0.00800 0.00795 1.86958 A30 2.10235 0.00018 0.00000 -0.00121 -0.00145 2.10090 A31 2.04716 0.00022 0.00000 -0.01062 -0.01091 2.03625 A32 2.11240 -0.00019 0.00000 0.02096 0.02066 2.13307 A33 2.28048 0.00050 0.00000 0.03583 0.03462 2.31510 A34 2.09993 0.00058 0.00000 -0.02086 -0.02231 2.07762 A35 2.07733 -0.00008 0.00000 0.00064 0.00058 2.07791 A36 1.22719 -0.00051 0.00000 -0.05545 -0.05659 1.17061 A37 2.10266 -0.00051 0.00000 0.01539 0.01506 2.11772 A38 2.03266 0.00089 0.00000 0.01869 0.01885 2.05150 A39 1.04964 0.00092 0.00000 -0.01179 -0.01240 1.03724 D1 1.86956 0.00007 0.00000 0.03471 0.03541 1.90497 D2 -0.75451 0.00164 0.00000 0.16142 0.16187 -0.59263 D3 -1.23355 -0.00124 0.00000 -0.04271 -0.04217 -1.27572 D4 2.42557 0.00032 0.00000 0.08400 0.08430 2.50987 D5 -2.56270 0.00014 0.00000 -0.06766 -0.06788 -2.63058 D6 1.09642 0.00171 0.00000 0.05905 0.05858 1.15500 D7 2.83767 -0.00022 0.00000 -0.01349 -0.01394 2.82373 D8 -0.52178 0.00079 0.00000 0.03524 0.03537 -0.48641 D9 -0.26544 -0.00152 0.00000 -0.09136 -0.09105 -0.35649 D10 2.65829 -0.00050 0.00000 -0.04264 -0.04173 2.61656 D11 1.67840 0.00084 0.00000 -0.00229 -0.00511 1.67329 D12 -2.52281 0.00052 0.00000 0.00319 0.00380 -2.51901 D13 1.27968 0.00054 0.00000 0.00200 0.00089 1.28058 D14 -2.83590 0.00053 0.00000 -0.01377 -0.01466 -2.85056 D15 -0.83168 0.00061 0.00000 -0.00549 -0.00624 -0.83792 D16 -2.34683 -0.00111 0.00000 -0.11162 -0.11135 -2.45818 D17 -0.17922 -0.00111 0.00000 -0.12738 -0.12691 -0.30613 D18 1.82499 -0.00103 0.00000 -0.11911 -0.11849 1.70651 D19 2.81329 0.00122 0.00000 0.14142 0.13906 2.95235 D20 0.65501 0.00148 0.00000 0.15750 0.15543 0.81043 D21 -1.36351 0.00137 0.00000 0.15402 0.15187 -1.21164 D22 -0.90034 -0.00099 0.00000 -0.07491 -0.07321 -0.97355 D23 -3.05862 -0.00072 0.00000 -0.05882 -0.05684 -3.11546 D24 1.20604 -0.00084 0.00000 -0.06231 -0.06039 1.14565 D25 1.49225 -0.00013 0.00000 0.08515 0.08375 1.57600 D26 -1.73571 -0.00027 0.00000 0.02221 0.02115 -1.71456 D27 2.62686 -0.00108 0.00000 0.02620 0.02475 2.65161 D28 -2.25608 -0.00228 0.00000 -0.15196 -0.15143 -2.40751 D29 0.79915 -0.00242 0.00000 -0.21490 -0.21403 0.58512 D30 -1.12146 -0.00322 0.00000 -0.21091 -0.21043 -1.33190 D31 0.76768 0.00020 0.00000 0.01749 0.01737 0.78505 D32 2.89857 0.00037 0.00000 0.02288 0.02287 2.92145 D33 -1.32325 0.00017 0.00000 0.03245 0.03250 -1.29075 D34 -1.40672 0.00051 0.00000 0.03716 0.03709 -1.36964 D35 0.72417 0.00068 0.00000 0.04254 0.04259 0.76676 D36 2.78553 0.00048 0.00000 0.05212 0.05222 2.83775 D37 2.86137 0.00020 0.00000 0.02077 0.02043 2.88180 D38 -1.29092 0.00037 0.00000 0.02616 0.02594 -1.26498 D39 0.77044 0.00017 0.00000 0.03573 0.03556 0.80600 D40 -0.98499 0.00055 0.00000 0.02083 0.02115 -0.96384 D41 -3.11279 0.00017 0.00000 0.01519 0.01538 -3.09741 D42 1.10641 0.00038 0.00000 0.00535 0.00549 1.11191 D43 1.17877 0.00003 0.00000 0.00291 0.00297 1.18174 D44 -0.94903 -0.00036 0.00000 -0.00274 -0.00280 -0.95183 D45 -3.01302 -0.00015 0.00000 -0.01257 -0.01268 -3.02570 D46 -3.08208 0.00025 0.00000 0.01338 0.01351 -3.06856 D47 1.07331 -0.00014 0.00000 0.00773 0.00774 1.08106 D48 -0.99067 0.00007 0.00000 -0.00210 -0.00214 -0.99282 D49 0.31121 -0.00129 0.00000 -0.06539 -0.06625 0.24496 D50 -2.74275 -0.00118 0.00000 -0.00076 -0.00139 -2.74414 D51 -3.04956 -0.00022 0.00000 -0.01933 -0.01897 -3.06854 D52 0.17966 -0.00010 0.00000 0.04530 0.04589 0.22554 D53 -1.79588 -0.00011 0.00000 -0.00241 -0.00344 -1.79932 D54 2.50774 0.00033 0.00000 0.02161 0.02189 2.52963 Item Value Threshold Converged? Maximum Force 0.006827 0.000450 NO RMS Force 0.001251 0.000300 NO Maximum Displacement 0.167948 0.001800 NO RMS Displacement 0.040582 0.001200 NO Predicted change in Energy=-3.024845D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.213649 1.224260 -0.198581 2 6 0 0.073434 1.173640 0.618150 3 6 0 0.148474 -1.162348 0.605734 4 6 0 -1.320932 1.227495 0.043262 5 6 0 -1.320282 -1.208820 0.261624 6 6 0 -1.738802 -0.062480 -0.655174 7 1 0 1.855940 2.089084 -0.220841 8 1 0 -2.049133 1.474165 0.838997 9 1 0 -1.929055 -1.190388 1.185863 10 1 0 0.102670 1.682586 1.589945 11 1 0 0.336872 -1.884479 1.408868 12 1 0 -1.351217 2.070376 -0.679110 13 1 0 -1.532321 -2.180053 -0.231451 14 1 0 -2.819706 -0.078493 -0.864801 15 1 0 -1.216269 -0.149397 -1.628892 16 6 0 1.528522 0.066933 -0.970708 17 1 0 2.198061 0.139727 -1.817273 18 6 0 1.112301 -1.144662 -0.466092 19 1 0 1.592340 -2.071100 -0.757301 20 3 0 1.937915 -0.017188 1.603383 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403461 0.000000 3 C 2.734487 2.337226 0.000000 4 C 2.546094 1.509189 2.861272 0.000000 5 C 3.542947 2.783105 1.509243 2.446081 0.000000 6 C 3.252867 2.536444 2.522184 1.525275 1.526359 7 H 1.077476 2.172389 3.764370 3.302212 4.604057 8 H 3.432895 2.155082 3.440217 1.106489 2.839541 9 H 4.198071 3.149744 2.157189 2.742537 1.106871 10 H 2.154799 1.097390 3.010717 2.150809 3.485608 11 H 3.607892 3.169656 1.096353 3.781213 2.125758 12 H 2.743238 2.125241 3.788193 1.110490 3.411608 13 H 4.373875 3.814122 2.135807 3.425133 1.109674 14 H 4.290567 3.483854 3.485299 2.185522 2.189691 15 H 3.136435 2.909117 2.807516 2.168614 2.169619 16 C 1.426440 2.422097 2.429164 3.239510 3.355872 17 H 2.182990 3.393273 3.430331 4.126517 4.303386 18 C 2.386132 2.762128 1.441558 3.436160 2.539911 19 H 3.363774 3.837613 2.183677 4.473117 3.203920 20 Li 2.304957 2.421785 2.347082 3.821425 3.719698 6 7 8 9 10 6 C 0.000000 7 H 4.211894 0.000000 8 H 2.165671 4.092796 0.000000 9 H 2.167438 5.201918 2.689717 0.000000 10 H 3.387748 2.553065 2.288585 3.541916 0.000000 11 H 3.447952 4.555516 4.159118 2.380320 3.579328 12 H 2.167919 3.239787 1.774036 3.800606 2.722642 13 H 2.169399 5.450318 3.842690 1.773588 4.572817 14 H 1.101160 5.193722 2.430526 2.496957 4.203268 15 H 1.108478 4.053625 3.069217 3.084570 3.931498 16 C 3.285075 2.181422 4.249112 4.264563 3.346690 17 H 4.109776 2.542762 5.184125 5.274573 4.287215 18 C 3.055431 3.327201 4.307689 3.461343 3.638677 19 H 3.891207 4.202905 5.327044 4.117252 4.671064 20 Li 4.315250 2.787632 4.324925 4.062534 2.501506 11 12 13 14 15 11 H 0.000000 12 H 4.780186 0.000000 13 H 2.504375 4.277774 0.000000 14 H 4.288956 2.609326 2.544612 0.000000 15 H 3.827629 2.418200 2.485215 1.777603 0.000000 16 C 3.300064 3.520186 3.868360 4.351948 2.830880 17 H 4.239035 4.197642 4.670328 5.112026 3.431724 18 C 2.159651 4.055955 2.849757 4.093454 2.786556 19 H 2.510640 5.081581 3.170472 4.842333 3.512961 20 Li 2.467377 4.515095 4.481868 5.360098 4.518181 16 17 18 19 20 16 C 0.000000 17 H 1.081783 0.000000 18 C 1.376895 2.157364 0.000000 19 H 2.149605 2.525509 1.083294 0.000000 20 Li 2.607801 3.434121 2.497111 3.148143 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 -1.313195 -1.126112 -0.155071 2 6 0 -0.149378 -1.161228 0.628511 3 6 0 -0.062071 1.174364 0.632279 4 6 0 1.220888 -1.307064 0.013081 5 6 0 1.395940 1.121605 0.245968 6 6 0 1.707374 -0.043635 -0.689444 7 1 0 -2.014460 -1.944101 -0.163863 8 1 0 1.952579 -1.610001 0.785852 9 1 0 2.028084 1.053605 1.152022 10 1 0 -0.186201 -1.674674 1.597676 11 1 0 -0.176787 1.901377 1.444856 12 1 0 1.171843 -2.144214 -0.714904 13 1 0 1.660865 2.079704 -0.247223 14 1 0 2.780349 -0.100954 -0.930256 15 1 0 1.164578 0.087097 -1.647048 16 6 0 -1.568709 0.056403 -0.910784 17 1 0 -2.265576 0.036993 -1.737981 18 6 0 -1.054989 1.232139 -0.411208 19 1 0 -1.477537 2.191939 -0.682804 20 3 0 -1.897633 0.148132 1.674563 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6350994 1.9431389 1.5409011 Standard basis: VSTO-6G (5D, 7F) There are 47 symmetry adapted cartesian basis functions of A symmetry. There are 47 symmetry adapted basis functions of A symmetry. 47 basis functions, 282 primitive gaussians, 47 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 221.3993633856 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 pm6 TS berny.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999935 -0.010501 0.001240 -0.004308 Ang= -1.31 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) = 0.109582219122 A.U. after 17 cycles NFock= 16 Conv=0.31D-08 -V/T= 1.0040 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 0.004261717 -0.001216554 -0.006559610 2 6 -0.004989891 0.002703757 -0.001625017 3 6 -0.006621852 -0.002071076 -0.003686792 4 6 -0.000153010 -0.000312292 0.001735780 5 6 0.001442056 -0.000870655 0.002826185 6 6 0.000907791 -0.000529062 -0.000436955 7 1 0.000767495 0.000021613 -0.000271424 8 1 -0.000060359 -0.000291385 0.000237467 9 1 0.000209057 -0.000157677 0.000184387 10 1 0.000483706 -0.000184231 0.000373529 11 1 0.001768017 0.001774146 0.001148435 12 1 -0.000184275 0.000226326 0.000010108 13 1 -0.000494976 0.000004144 -0.000123484 14 1 -0.000122321 -0.000020623 -0.000089497 15 1 -0.000072849 -0.000162843 -0.000049478 16 6 0.000421309 0.005974102 0.000873766 17 1 0.000122836 0.000353145 -0.000346483 18 6 0.003226649 -0.001106087 0.004487166 19 1 -0.001016921 0.000096019 -0.001756767 20 3 0.000105822 -0.004230767 0.003068681 ------------------------------------------------------------------- Cartesian Forces: Max 0.006621852 RMS 0.002175377 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004591746 RMS 0.001186443 Search for a saddle point. Step number 5 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.07506 0.00083 0.00344 0.00767 0.01138 Eigenvalues --- 0.01375 0.01511 0.01675 0.01819 0.02340 Eigenvalues --- 0.02494 0.02712 0.02981 0.03150 0.03354 Eigenvalues --- 0.03552 0.03586 0.04688 0.05071 0.05522 Eigenvalues --- 0.05900 0.06128 0.06660 0.07161 0.07394 Eigenvalues --- 0.08280 0.09430 0.09673 0.09836 0.10403 Eigenvalues --- 0.12761 0.14301 0.14446 0.15105 0.16995 Eigenvalues --- 0.24592 0.25058 0.25491 0.25538 0.25566 Eigenvalues --- 0.26657 0.26768 0.26880 0.27499 0.27661 Eigenvalues --- 0.28372 0.32625 0.34762 0.36578 0.37590 Eigenvalues --- 0.40569 0.43418 0.46830 0.54889 Eigenvectors required to have negative eigenvalues: D27 D1 D5 D26 D53 1 -0.30596 0.29033 0.28825 -0.26326 -0.24341 D3 D11 D25 D22 D13 1 0.20781 0.20450 -0.19159 0.18229 -0.17531 RFO step: Lambda0=1.201099867D-04 Lambda=-2.19286768D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03264484 RMS(Int)= 0.00085783 Iteration 2 RMS(Cart)= 0.00085247 RMS(Int)= 0.00032607 Iteration 3 RMS(Cart)= 0.00000041 RMS(Int)= 0.00032607 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65216 0.00423 0.00000 0.01838 0.01839 2.67055 R2 2.03614 0.00048 0.00000 0.00096 0.00096 2.03709 R3 2.69558 -0.00415 0.00000 -0.02964 -0.02953 2.66606 R4 4.35574 0.00448 0.00000 0.15650 0.15588 4.51162 R5 2.85195 -0.00067 0.00000 -0.00383 -0.00385 2.84810 R6 2.07377 0.00026 0.00000 0.00132 0.00132 2.07509 R7 2.85206 -0.00210 0.00000 -0.01006 -0.01002 2.84203 R8 2.07181 -0.00002 0.00000 0.00442 0.00442 2.07623 R9 2.72415 0.00194 0.00000 0.00128 0.00125 2.72540 R10 2.88235 0.00091 0.00000 0.00387 0.00371 2.88606 R11 2.09096 0.00015 0.00000 0.00120 0.00120 2.09216 R12 2.09852 0.00017 0.00000 -0.00051 -0.00051 2.09801 R13 2.88440 0.00060 0.00000 0.00288 0.00280 2.88720 R14 2.09168 0.00004 0.00000 -0.00002 -0.00002 2.09166 R15 2.09698 0.00015 0.00000 0.00001 0.00001 2.09699 R16 2.08089 0.00014 0.00000 -0.00009 -0.00009 2.08080 R17 2.09472 0.00002 0.00000 -0.00087 -0.00087 2.09385 R18 2.04427 0.00037 0.00000 0.00247 0.00247 2.04674 R19 2.60195 0.00344 0.00000 0.01475 0.01543 2.61738 R20 4.92803 0.00108 0.00000 0.02200 0.02259 4.95061 R21 2.04713 -0.00006 0.00000 -0.00297 -0.00297 2.04416 R22 4.71886 -0.00192 0.00000 -0.11518 -0.11550 4.60336 A1 2.12383 0.00025 0.00000 -0.00223 -0.00237 2.12146 A2 2.05452 0.00024 0.00000 0.00013 -0.00101 2.05351 A3 1.34991 -0.00078 0.00000 -0.03556 -0.03524 1.31467 A4 2.10417 -0.00050 0.00000 0.00044 0.00069 2.10487 A5 1.83500 0.00106 0.00000 0.03425 0.03404 1.86904 A6 2.12663 0.00459 0.00000 0.01655 0.01663 2.14327 A7 2.06800 -0.00234 0.00000 -0.01947 -0.01948 2.04851 A8 1.92345 -0.00117 0.00000 0.00128 0.00128 1.92473 A9 1.89017 -0.00097 0.00000 0.00164 0.00155 1.89172 A10 2.07318 0.00440 0.00000 0.02555 0.02539 2.09857 A11 2.02401 -0.00184 0.00000 -0.00859 -0.00870 2.01530 A12 1.97944 -0.00032 0.00000 -0.00697 -0.00725 1.97220 A13 1.91990 0.00015 0.00000 -0.00064 -0.00061 1.91929 A14 1.87557 0.00009 0.00000 0.00740 0.00751 1.88307 A15 1.91510 -0.00017 0.00000 -0.00402 -0.00396 1.91114 A16 1.91409 0.00027 0.00000 0.00398 0.00406 1.91814 A17 1.85527 0.00000 0.00000 0.00103 0.00100 1.85627 A18 1.96131 -0.00015 0.00000 -0.01474 -0.01485 1.94646 A19 1.92234 -0.00022 0.00000 0.00255 0.00253 1.92487 A20 1.89043 0.00041 0.00000 0.00882 0.00889 1.89932 A21 1.91583 0.00048 0.00000 0.00352 0.00359 1.91942 A22 1.91564 -0.00044 0.00000 0.00118 0.00119 1.91683 A23 1.85512 -0.00009 0.00000 -0.00047 -0.00051 1.85461 A24 1.85981 0.00085 0.00000 -0.01121 -0.01145 1.84836 A25 1.94808 -0.00035 0.00000 0.00174 0.00183 1.94991 A26 1.91708 -0.00004 0.00000 0.00335 0.00338 1.92046 A27 1.95258 -0.00038 0.00000 0.00054 0.00061 1.95319 A28 1.91716 -0.00019 0.00000 0.00319 0.00325 1.92041 A29 1.86958 0.00010 0.00000 0.00261 0.00256 1.87214 A30 2.10090 -0.00061 0.00000 0.00519 0.00488 2.10578 A31 2.03625 0.00063 0.00000 0.00156 0.00223 2.03848 A32 2.13307 -0.00002 0.00000 -0.00586 -0.00618 2.12688 A33 2.31510 0.00058 0.00000 0.01341 0.01233 2.32743 A34 2.07762 0.00032 0.00000 0.00226 0.00194 2.07955 A35 2.07791 -0.00011 0.00000 0.01594 0.01530 2.09320 A36 1.17061 -0.00033 0.00000 -0.00548 -0.00554 1.16507 A37 2.11772 -0.00015 0.00000 -0.00826 -0.00978 2.10794 A38 2.05150 0.00012 0.00000 0.01771 0.01775 2.06925 A39 1.03724 -0.00016 0.00000 -0.00374 -0.00474 1.03249 D1 1.90497 0.00101 0.00000 0.00918 0.00905 1.91402 D2 -0.59263 -0.00038 0.00000 0.01205 0.01196 -0.58068 D3 -1.27572 0.00087 0.00000 -0.03924 -0.03931 -1.31502 D4 2.50987 -0.00052 0.00000 -0.03637 -0.03640 2.47347 D5 -2.63058 0.00177 0.00000 0.02902 0.02912 -2.60146 D6 1.15500 0.00038 0.00000 0.03190 0.03203 1.18703 D7 2.82373 -0.00019 0.00000 0.03190 0.03173 2.85547 D8 -0.48641 -0.00016 0.00000 0.03702 0.03725 -0.44916 D9 -0.35649 -0.00031 0.00000 -0.01601 -0.01622 -0.37270 D10 2.61656 -0.00028 0.00000 -0.01090 -0.01070 2.60586 D11 1.67329 0.00042 0.00000 0.01844 0.01974 1.69303 D12 -2.51901 0.00043 0.00000 0.00605 0.00645 -2.51256 D13 1.28058 -0.00012 0.00000 -0.03500 -0.03503 1.24555 D14 -2.85056 -0.00045 0.00000 -0.04575 -0.04580 -2.89636 D15 -0.83792 -0.00033 0.00000 -0.04078 -0.04077 -0.87869 D16 -2.45818 0.00057 0.00000 -0.04511 -0.04511 -2.50329 D17 -0.30613 0.00023 0.00000 -0.05585 -0.05587 -0.36201 D18 1.70651 0.00036 0.00000 -0.05088 -0.05085 1.65566 D19 2.95235 0.00008 0.00000 -0.03551 -0.03549 2.91686 D20 0.81043 -0.00028 0.00000 -0.03157 -0.03159 0.77885 D21 -1.21164 -0.00028 0.00000 -0.03741 -0.03747 -1.24911 D22 -0.97355 0.00068 0.00000 -0.02079 -0.02064 -0.99419 D23 -3.11546 0.00032 0.00000 -0.01686 -0.01673 -3.13219 D24 1.14565 0.00032 0.00000 -0.02269 -0.02262 1.12303 D25 1.57600 0.00024 0.00000 -0.00723 -0.00741 1.56859 D26 -1.71456 0.00060 0.00000 0.06607 0.06644 -1.64812 D27 2.65161 0.00058 0.00000 0.05171 0.05181 2.70342 D28 -2.40751 0.00155 0.00000 0.01458 0.01431 -2.39320 D29 0.58512 0.00191 0.00000 0.08788 0.08815 0.67327 D30 -1.33190 0.00189 0.00000 0.07352 0.07353 -1.25837 D31 0.78505 0.00015 0.00000 0.05157 0.05153 0.83657 D32 2.92145 0.00002 0.00000 0.04590 0.04589 2.96733 D33 -1.29075 -0.00010 0.00000 0.05242 0.05245 -1.23830 D34 -1.36964 0.00030 0.00000 0.06043 0.06040 -1.30924 D35 0.76676 0.00018 0.00000 0.05476 0.05476 0.82152 D36 2.83775 0.00006 0.00000 0.06128 0.06132 2.89907 D37 2.88180 0.00025 0.00000 0.05920 0.05914 2.94094 D38 -1.26498 0.00012 0.00000 0.05354 0.05350 -1.21148 D39 0.80600 0.00000 0.00000 0.06005 0.06006 0.86607 D40 -0.96384 -0.00016 0.00000 -0.00904 -0.00894 -0.97278 D41 -3.09741 -0.00006 0.00000 -0.00409 -0.00404 -3.10144 D42 1.11191 0.00019 0.00000 -0.00978 -0.00978 1.10213 D43 1.18174 -0.00019 0.00000 -0.01345 -0.01339 1.16835 D44 -0.95183 -0.00009 0.00000 -0.00850 -0.00848 -0.96031 D45 -3.02570 0.00015 0.00000 -0.01420 -0.01422 -3.03992 D46 -3.06856 -0.00027 0.00000 -0.01130 -0.01122 -3.07978 D47 1.08106 -0.00017 0.00000 -0.00634 -0.00632 1.07474 D48 -0.99282 0.00007 0.00000 -0.01204 -0.01205 -1.00487 D49 0.24496 -0.00012 0.00000 0.01125 0.01093 0.25589 D50 -2.74414 -0.00049 0.00000 -0.06595 -0.06578 -2.80992 D51 -3.06854 -0.00015 0.00000 0.01764 0.01769 -3.05085 D52 0.22554 -0.00052 0.00000 -0.05956 -0.05902 0.16652 D53 -1.79932 -0.00147 0.00000 0.01512 0.01516 -1.78416 D54 2.52963 -0.00118 0.00000 0.00322 0.00395 2.53358 Item Value Threshold Converged? Maximum Force 0.004592 0.000450 NO RMS Force 0.001186 0.000300 NO Maximum Displacement 0.144172 0.001800 NO RMS Displacement 0.032697 0.001200 NO Predicted change in Energy=-1.174938D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.214596 1.233142 -0.242221 2 6 0 0.077232 1.178041 0.594728 3 6 0 0.136757 -1.142681 0.603314 4 6 0 -1.331742 1.221912 0.061465 5 6 0 -1.325260 -1.208579 0.256910 6 6 0 -1.735559 -0.060194 -0.663509 7 1 0 1.855582 2.099511 -0.266535 8 1 0 -2.042488 1.419148 0.887095 9 1 0 -1.938971 -1.192715 1.177913 10 1 0 0.135154 1.698096 1.560121 11 1 0 0.327571 -1.835456 1.434447 12 1 0 -1.407933 2.087116 -0.630060 13 1 0 -1.532534 -2.179960 -0.237909 14 1 0 -2.813272 -0.078954 -0.888517 15 1 0 -1.196718 -0.136314 -1.628679 16 6 0 1.549063 0.071685 -0.969923 17 1 0 2.230398 0.123653 -1.810259 18 6 0 1.131198 -1.138378 -0.441224 19 1 0 1.590820 -2.066736 -0.752710 20 3 0 1.898564 -0.093480 1.621152 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.413194 0.000000 3 C 2.742481 2.321500 0.000000 4 C 2.564408 1.507150 2.835734 0.000000 5 C 3.558371 2.788737 1.503939 2.438344 0.000000 6 C 3.248633 2.530335 2.506429 1.527237 1.527842 7 H 1.077984 2.180232 3.771313 3.322168 4.619005 8 H 3.452325 2.153328 3.375294 1.107125 2.795800 9 H 4.224518 3.166332 2.154371 2.728663 1.106860 10 H 2.151700 1.098088 2.997581 2.150466 3.504272 11 H 3.607537 3.138305 1.098694 3.739772 2.124010 12 H 2.785202 2.128905 3.786670 1.110221 3.413964 13 H 4.381325 3.815861 2.137788 3.420917 1.109680 14 H 4.285209 3.483541 3.472715 2.188526 2.191400 15 H 3.100341 2.879933 2.787961 2.172463 2.172952 16 C 1.410816 2.416287 2.438108 3.268917 3.377267 17 H 2.172916 3.395853 3.436898 4.171135 4.323278 18 C 2.381315 2.747696 1.442218 3.448150 2.554703 19 H 3.360258 3.825586 2.192482 4.474310 3.203013 20 Li 2.387446 2.446950 2.289274 3.820701 3.673914 6 7 8 9 10 6 C 0.000000 7 H 4.209300 0.000000 8 H 2.164955 4.121736 0.000000 9 H 2.171362 5.227219 2.630041 0.000000 10 H 3.396421 2.541197 2.296279 3.578388 0.000000 11 H 3.436492 4.551057 4.063154 2.369839 3.541017 12 H 2.172418 3.283723 1.774993 3.782599 2.707277 13 H 2.171580 5.458390 3.805163 1.773244 4.588399 14 H 1.101111 5.189486 2.447696 2.504995 4.224565 15 H 1.108015 4.021304 3.076347 3.089317 3.912466 16 C 3.301518 2.168130 4.261855 4.286991 3.323473 17 H 4.132511 2.535269 5.216472 5.295813 4.269471 18 C 3.070861 3.322525 4.286916 3.471382 3.611518 19 H 3.885738 4.202865 5.295401 4.117116 4.652108 20 Li 4.292742 2.893859 4.284714 4.016398 2.514574 11 12 13 14 15 11 H 0.000000 12 H 4.760329 0.000000 13 H 2.524965 4.286869 0.000000 14 H 4.283265 2.594924 2.545154 0.000000 15 H 3.820116 2.446526 2.494695 1.778869 0.000000 16 C 3.303063 3.594620 3.886128 4.365694 2.831349 17 H 4.241105 4.299478 4.683863 5.131205 3.441755 18 C 2.156357 4.109337 2.867351 4.108685 2.798817 19 H 2.536325 5.124651 3.167520 4.833813 3.502031 20 Li 2.353159 4.555862 4.425148 5.338543 4.488208 16 17 18 19 20 16 C 0.000000 17 H 1.083089 0.000000 18 C 1.385058 2.162225 0.000000 19 H 2.149830 2.515009 1.081723 0.000000 20 Li 2.619752 3.454250 2.435991 3.102203 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 -1.308566 -1.146872 -0.163952 2 6 0 -0.139500 -1.154277 0.629993 3 6 0 -0.054574 1.165596 0.611419 4 6 0 1.243129 -1.291581 0.046054 5 6 0 1.394751 1.136457 0.210867 6 6 0 1.698340 -0.044763 -0.709379 7 1 0 -2.002525 -1.971715 -0.153808 8 1 0 1.970618 -1.524286 0.847512 9 1 0 2.040275 1.091808 1.108889 10 1 0 -0.193466 -1.659694 1.603357 11 1 0 -0.170856 1.877489 1.440162 12 1 0 1.239608 -2.166955 -0.636807 13 1 0 1.643257 2.087829 -0.303454 14 1 0 2.765981 -0.095686 -0.973948 15 1 0 1.129578 0.054888 -1.655041 16 6 0 -1.597286 0.025627 -0.893533 17 1 0 -2.311452 0.007639 -1.707613 18 6 0 -1.085695 1.212624 -0.395839 19 1 0 -1.498153 2.164611 -0.701983 20 3 0 -1.838819 0.239069 1.706315 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6409201 1.9372371 1.5400922 Standard basis: VSTO-6G (5D, 7F) There are 47 symmetry adapted cartesian basis functions of A symmetry. There are 47 symmetry adapted basis functions of A symmetry. 47 basis functions, 282 primitive gaussians, 47 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 221.3744610155 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 pm6 TS berny.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999946 0.008285 -0.005155 -0.003485 Ang= 1.19 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) = 0.108806433971 A.U. after 16 cycles NFock= 15 Conv=0.56D-08 -V/T= 1.0039 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 -0.001671799 0.002483370 0.003597706 2 6 0.001511746 0.001136432 -0.002326297 3 6 -0.003061400 -0.001812823 -0.001083673 4 6 0.000005048 -0.000270097 0.000337792 5 6 -0.000011981 0.000008803 -0.000189662 6 6 -0.000102013 0.000092148 0.000772490 7 1 -0.000378259 0.000321677 0.000036778 8 1 -0.000013236 0.000101945 -0.000043113 9 1 0.000009490 -0.000125112 -0.000007401 10 1 0.000033267 -0.000043179 0.000269262 11 1 0.000456203 -0.000033594 0.000828035 12 1 0.000155501 -0.000048073 0.000016016 13 1 -0.000028092 0.000041620 -0.000054379 14 1 0.000050657 0.000131813 -0.000161652 15 1 -0.000046340 -0.000110706 0.000044084 16 6 -0.000808185 -0.004899402 -0.001413210 17 1 0.000290437 -0.000150639 -0.000004687 18 6 0.002237802 0.002057617 -0.003500580 19 1 -0.000353545 -0.000253398 0.000508156 20 3 0.001724701 0.001371597 0.002374335 ------------------------------------------------------------------- Cartesian Forces: Max 0.004899402 RMS 0.001329817 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003712562 RMS 0.000648718 Search for a saddle point. Step number 6 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.07452 -0.00019 0.00332 0.00789 0.01206 Eigenvalues --- 0.01403 0.01570 0.01676 0.01829 0.02323 Eigenvalues --- 0.02511 0.02974 0.03049 0.03162 0.03313 Eigenvalues --- 0.03566 0.03582 0.04700 0.05095 0.05575 Eigenvalues --- 0.05989 0.06194 0.06666 0.07165 0.07398 Eigenvalues --- 0.08315 0.09435 0.09707 0.09854 0.10450 Eigenvalues --- 0.12794 0.14296 0.14447 0.15132 0.17012 Eigenvalues --- 0.24597 0.25060 0.25491 0.25539 0.25566 Eigenvalues --- 0.26659 0.26771 0.26897 0.27499 0.27665 Eigenvalues --- 0.28376 0.32625 0.34774 0.36718 0.37811 Eigenvalues --- 0.40593 0.43435 0.46987 0.54901 Eigenvectors required to have negative eigenvalues: D27 D5 D1 D26 D53 1 -0.30387 0.29438 0.29301 -0.26033 -0.23960 D11 D3 D25 D22 D13 1 0.21013 0.20425 -0.19318 0.18138 -0.17642 RFO step: Lambda0=1.426408680D-05 Lambda=-9.24310600D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.12168443 RMS(Int)= 0.01363530 Iteration 2 RMS(Cart)= 0.01510645 RMS(Int)= 0.00251460 Iteration 3 RMS(Cart)= 0.00021523 RMS(Int)= 0.00250811 Iteration 4 RMS(Cart)= 0.00000042 RMS(Int)= 0.00250811 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67055 -0.00192 0.00000 -0.00484 -0.00509 2.66546 R2 2.03709 0.00003 0.00000 -0.00048 -0.00048 2.03661 R3 2.66606 0.00371 0.00000 0.01018 0.00945 2.67551 R4 4.51162 0.00003 0.00000 0.03324 0.03319 4.54481 R5 2.84810 0.00008 0.00000 -0.01702 -0.01864 2.82946 R6 2.07509 0.00022 0.00000 0.00720 0.00720 2.08229 R7 2.84203 -0.00038 0.00000 -0.00437 -0.00274 2.83929 R8 2.07623 0.00073 0.00000 -0.00111 -0.00111 2.07512 R9 2.72540 0.00152 0.00000 0.00226 0.00243 2.72783 R10 2.88606 0.00041 0.00000 -0.00588 -0.00650 2.87956 R11 2.09216 -0.00001 0.00000 0.00111 0.00111 2.09327 R12 2.09801 -0.00006 0.00000 -0.00085 -0.00085 2.09716 R13 2.88720 0.00008 0.00000 0.00201 0.00345 2.89065 R14 2.09166 -0.00001 0.00000 0.00101 0.00101 2.09267 R15 2.09699 -0.00001 0.00000 -0.00192 -0.00192 2.09507 R16 2.08080 -0.00002 0.00000 -0.00455 -0.00455 2.07625 R17 2.09385 -0.00005 0.00000 0.00270 0.00270 2.09654 R18 2.04674 0.00018 0.00000 0.00435 0.00435 2.05109 R19 2.61738 -0.00213 0.00000 -0.00961 -0.01094 2.60644 R20 4.95061 0.00021 0.00000 0.00785 0.00848 4.95910 R21 2.04416 -0.00008 0.00000 -0.00368 -0.00368 2.04048 R22 4.60336 0.00292 0.00000 0.06506 0.06512 4.66848 A1 2.12146 -0.00026 0.00000 -0.02592 -0.02313 2.09833 A2 2.05351 -0.00018 0.00000 0.02346 0.01913 2.07263 A3 1.31467 0.00102 0.00000 0.00768 0.00532 1.31999 A4 2.10487 0.00046 0.00000 -0.00055 0.00037 2.10524 A5 1.86904 -0.00039 0.00000 -0.02510 -0.02407 1.84497 A6 2.14327 0.00060 0.00000 0.06915 0.06771 2.21097 A7 2.04851 -0.00025 0.00000 -0.02715 -0.02774 2.02077 A8 1.92473 -0.00018 0.00000 -0.01615 -0.01410 1.91063 A9 1.89172 0.00010 0.00000 0.04961 0.04820 1.93992 A10 2.09857 0.00111 0.00000 0.01272 0.01419 2.11277 A11 2.01530 -0.00055 0.00000 0.00988 0.00664 2.02194 A12 1.97220 0.00051 0.00000 -0.01944 -0.03270 1.93950 A13 1.91929 0.00001 0.00000 -0.00057 0.00274 1.92203 A14 1.88307 -0.00040 0.00000 0.01170 0.01666 1.89973 A15 1.91114 -0.00011 0.00000 0.00163 0.00495 1.91609 A16 1.91814 -0.00010 0.00000 0.00746 0.01145 1.92959 A17 1.85627 0.00006 0.00000 0.00055 -0.00123 1.85504 A18 1.94646 -0.00050 0.00000 -0.00175 -0.00732 1.93914 A19 1.92487 -0.00006 0.00000 -0.00554 -0.00535 1.91952 A20 1.89932 0.00039 0.00000 0.00890 0.01214 1.91145 A21 1.91942 0.00019 0.00000 -0.00316 -0.00124 1.91817 A22 1.91683 0.00010 0.00000 0.00247 0.00363 1.92046 A23 1.85461 -0.00009 0.00000 -0.00069 -0.00142 1.85319 A24 1.84836 0.00102 0.00000 -0.02680 -0.03246 1.81590 A25 1.94991 -0.00017 0.00000 0.01773 0.02118 1.97109 A26 1.92046 -0.00043 0.00000 -0.00496 -0.00542 1.91504 A27 1.95319 -0.00029 0.00000 0.01875 0.02138 1.97457 A28 1.92041 -0.00028 0.00000 -0.00776 -0.00735 1.91305 A29 1.87214 0.00012 0.00000 0.00252 0.00164 1.87378 A30 2.10578 -0.00009 0.00000 -0.00886 -0.00790 2.09789 A31 2.03848 0.00039 0.00000 0.00936 0.00703 2.04552 A32 2.12688 -0.00028 0.00000 -0.00453 -0.00313 2.12375 A33 2.32743 -0.00085 0.00000 -0.06063 -0.06025 2.26718 A34 2.07955 0.00064 0.00000 -0.00171 -0.00717 2.07239 A35 2.09320 -0.00066 0.00000 -0.02227 -0.01892 2.07428 A36 1.16507 0.00149 0.00000 0.10516 0.10459 1.26965 A37 2.10794 0.00005 0.00000 0.02833 0.02854 2.13648 A38 2.06925 -0.00024 0.00000 -0.04097 -0.03983 2.02942 A39 1.03249 0.00010 0.00000 -0.00896 -0.01012 1.02237 D1 1.91402 0.00005 0.00000 -0.01048 -0.00620 1.90782 D2 -0.58068 -0.00015 0.00000 -0.04756 -0.04606 -0.62673 D3 -1.31502 0.00022 0.00000 -0.04953 -0.04471 -1.35974 D4 2.47347 0.00002 0.00000 -0.08661 -0.08456 2.38890 D5 -2.60146 0.00021 0.00000 -0.03200 -0.02802 -2.62948 D6 1.18703 0.00000 0.00000 -0.06908 -0.06787 1.11916 D7 2.85547 0.00017 0.00000 0.07094 0.07192 2.92739 D8 -0.44916 0.00029 0.00000 0.04346 0.04675 -0.40240 D9 -0.37270 0.00030 0.00000 0.03093 0.03202 -0.34068 D10 2.60586 0.00043 0.00000 0.00345 0.00686 2.61272 D11 1.69303 -0.00009 0.00000 0.01641 0.01134 1.70437 D12 -2.51256 -0.00010 0.00000 -0.00609 -0.00869 -2.52126 D13 1.24555 -0.00014 0.00000 -0.23644 -0.23687 1.00868 D14 -2.89636 0.00009 0.00000 -0.24843 -0.25107 3.13576 D15 -0.87869 -0.00006 0.00000 -0.24156 -0.24161 -1.12031 D16 -2.50329 0.00000 0.00000 -0.20795 -0.20579 -2.70908 D17 -0.36201 0.00023 0.00000 -0.21994 -0.22000 -0.58201 D18 1.65566 0.00009 0.00000 -0.21307 -0.21054 1.44512 D19 2.91686 -0.00034 0.00000 -0.19192 -0.19339 2.72346 D20 0.77885 -0.00019 0.00000 -0.18277 -0.18314 0.59571 D21 -1.24911 -0.00027 0.00000 -0.18399 -0.18544 -1.43455 D22 -0.99419 0.00011 0.00000 -0.10396 -0.10229 -1.09647 D23 -3.13219 0.00026 0.00000 -0.09482 -0.09204 3.05896 D24 1.12303 0.00018 0.00000 -0.09603 -0.09433 1.02870 D25 1.56859 -0.00078 0.00000 -0.09867 -0.10081 1.46779 D26 -1.64812 -0.00030 0.00000 -0.03169 -0.03450 -1.68262 D27 2.70342 -0.00085 0.00000 -0.03644 -0.03996 2.66346 D28 -2.39320 0.00003 0.00000 0.01132 0.01141 -2.38179 D29 0.67327 0.00051 0.00000 0.07830 0.07772 0.75099 D30 -1.25837 -0.00004 0.00000 0.07355 0.07225 -1.18611 D31 0.83657 0.00021 0.00000 0.20388 0.20148 1.03805 D32 2.96733 0.00042 0.00000 0.21986 0.21862 -3.09723 D33 -1.23830 0.00019 0.00000 0.23108 0.23072 -1.00759 D34 -1.30924 -0.00007 0.00000 0.21696 0.21676 -1.09248 D35 0.82152 0.00014 0.00000 0.23294 0.23391 1.05543 D36 2.89907 -0.00010 0.00000 0.24416 0.24600 -3.13811 D37 2.94094 -0.00003 0.00000 0.21106 0.20863 -3.13361 D38 -1.21148 0.00018 0.00000 0.22704 0.22578 -0.98571 D39 0.86607 -0.00006 0.00000 0.23825 0.23787 1.10394 D40 -0.97278 0.00045 0.00000 -0.01323 -0.00952 -0.98231 D41 -3.10144 0.00017 0.00000 -0.02852 -0.02649 -3.12793 D42 1.10213 0.00038 0.00000 -0.03857 -0.03742 1.06471 D43 1.16835 0.00017 0.00000 -0.02371 -0.02211 1.14624 D44 -0.96031 -0.00012 0.00000 -0.03900 -0.03908 -0.99939 D45 -3.03992 0.00010 0.00000 -0.04905 -0.05001 -3.08993 D46 -3.07978 0.00023 0.00000 -0.02494 -0.02243 -3.10222 D47 1.07474 -0.00006 0.00000 -0.04024 -0.03940 1.03534 D48 -1.00487 0.00015 0.00000 -0.05029 -0.05033 -1.05520 D49 0.25589 0.00049 0.00000 0.08751 0.08671 0.34260 D50 -2.80992 0.00004 0.00000 0.02220 0.02008 -2.78984 D51 -3.05085 0.00063 0.00000 0.05926 0.06068 -2.99017 D52 0.16652 0.00018 0.00000 -0.00605 -0.00594 0.16058 D53 -1.78416 0.00041 0.00000 0.05835 0.06215 -1.72201 D54 2.53358 0.00051 0.00000 0.03128 0.03424 2.56782 Item Value Threshold Converged? Maximum Force 0.003713 0.000450 NO RMS Force 0.000649 0.000300 NO Maximum Displacement 0.519115 0.001800 NO RMS Displacement 0.130789 0.001200 NO Predicted change in Energy=-8.654898D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.179024 1.199599 -0.345047 2 6 0 0.083666 1.197595 0.543604 3 6 0 0.091375 -1.145977 0.604521 4 6 0 -1.367432 1.197586 0.174571 5 6 0 -1.345606 -1.209192 0.170281 6 6 0 -1.712429 -0.003759 -0.697044 7 1 0 1.793954 2.078874 -0.446219 8 1 0 -1.993126 1.189674 1.088612 9 1 0 -2.007430 -1.250858 1.057170 10 1 0 0.224667 1.762058 1.479383 11 1 0 0.253244 -1.724234 1.523899 12 1 0 -1.602576 2.143882 -0.355356 13 1 0 -1.521907 -2.148783 -0.391169 14 1 0 -2.761843 -0.009417 -1.022394 15 1 0 -1.082716 0.003172 -1.610432 16 6 0 1.544620 -0.012862 -0.978146 17 1 0 2.244816 -0.006246 -1.807455 18 6 0 1.163511 -1.186115 -0.361202 19 1 0 1.643145 -2.131120 -0.568158 20 3 0 1.995505 0.054982 1.606181 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.410502 0.000000 3 C 2.754340 2.344376 0.000000 4 C 2.598932 1.497287 2.793790 0.000000 5 C 3.527265 2.823971 1.502489 2.406881 0.000000 6 C 3.151583 2.491669 2.500489 1.523799 1.529667 7 H 1.077728 2.163675 3.795062 3.340121 4.587841 8 H 3.481094 2.147129 3.167768 1.107713 2.648995 9 H 4.257281 3.260576 2.149621 2.680197 1.107393 10 H 2.134409 1.101900 3.039707 2.134465 3.606637 11 H 3.591494 3.086554 1.098106 3.603374 2.157283 12 H 2.937529 2.132370 3.822827 1.109771 3.403738 13 H 4.302188 3.827520 2.144691 3.397368 1.108665 14 H 4.177434 3.464989 3.475554 2.198627 2.206277 15 H 2.854489 2.725245 2.757726 2.166546 2.170225 16 C 1.415817 2.432142 2.429137 3.357676 3.332191 17 H 2.174537 3.412811 3.428400 4.292548 4.271961 18 C 2.385819 2.768901 1.443505 3.517776 2.564892 19 H 3.370294 3.840356 2.180292 4.549231 3.213701 20 Li 2.405012 2.467744 2.464008 3.829411 3.850060 6 7 8 9 10 6 C 0.000000 7 H 4.085951 0.000000 8 H 2.166019 4.181909 0.000000 9 H 2.172452 5.272363 2.440777 0.000000 10 H 3.406947 2.504192 2.323560 3.773352 0.000000 11 H 3.428774 4.551789 3.704931 2.356388 3.486693 12 H 2.177425 3.398367 1.774285 3.699108 2.617418 13 H 2.175083 5.373178 3.681996 1.771915 4.673774 14 H 1.098705 5.044623 2.546584 2.536710 4.279749 15 H 1.109443 3.733518 3.085688 3.089301 3.788124 16 C 3.269170 2.172665 4.270039 4.276938 3.306367 17 H 4.110086 2.530605 5.270444 5.276052 4.243961 18 C 3.127584 3.326385 4.208407 3.474310 3.600125 19 H 3.975193 4.214458 5.195674 4.091851 4.621833 20 Li 4.365440 2.889482 4.179065 4.246188 2.462936 11 12 13 14 15 11 H 0.000000 12 H 4.683800 0.000000 13 H 2.645541 4.293572 0.000000 14 H 4.302900 2.534864 2.552013 0.000000 15 H 3.820045 2.535371 2.512051 1.779160 0.000000 16 C 3.294946 3.865780 3.782894 4.306691 2.702395 17 H 4.244498 4.640481 4.559006 5.067836 3.333373 18 C 2.161426 4.328989 2.852911 4.150926 2.832051 19 H 2.544422 5.371744 3.170046 4.910384 3.615503 20 Li 2.491556 4.599709 4.606319 5.435615 4.452496 16 17 18 19 20 16 C 0.000000 17 H 1.085390 0.000000 18 C 1.379270 2.157072 0.000000 19 H 2.159818 2.532382 1.079776 0.000000 20 Li 2.624242 3.423276 2.470451 3.103377 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 -1.223318 -1.174186 -0.288585 2 6 0 -0.093859 -1.199420 0.555927 3 6 0 -0.066689 1.142941 0.649244 4 6 0 1.341425 -1.213453 0.129742 5 6 0 1.352795 1.193219 0.159335 6 6 0 1.668408 -0.004501 -0.738293 7 1 0 -1.853881 -2.043671 -0.377373 8 1 0 2.002713 -1.226895 1.018305 9 1 0 2.049579 1.213432 1.019802 10 1 0 -0.205670 -1.775238 1.488725 11 1 0 -0.184164 1.710136 1.582157 12 1 0 1.542364 -2.155143 -0.422015 13 1 0 1.519829 2.138289 -0.395715 14 1 0 2.704158 -0.008166 -1.104845 15 1 0 1.003144 0.009965 -1.626030 16 6 0 -1.596752 0.051933 -0.890014 17 1 0 -2.329118 0.066453 -1.690951 18 6 0 -1.175400 1.211099 -0.272614 19 1 0 -1.649681 2.165255 -0.447427 20 3 0 -1.946311 -0.046738 1.708970 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6472208 1.9177010 1.5263419 Standard basis: VSTO-6G (5D, 7F) There are 47 symmetry adapted cartesian basis functions of A symmetry. There are 47 symmetry adapted basis functions of A symmetry. 47 basis functions, 282 primitive gaussians, 47 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 221.3787093520 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 pm6 TS berny.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999595 -0.017728 0.000041 -0.022272 Ang= -3.26 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) = 0.110893854426 A.U. after 17 cycles NFock= 16 Conv=0.59D-08 -V/T= 1.0040 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 0.003123764 -0.005040399 -0.001491521 2 6 0.002027829 -0.003500128 0.009284016 3 6 0.009153356 0.003891397 0.001415160 4 6 -0.001500171 0.003395371 -0.003293631 5 6 0.000400802 -0.001980838 -0.000501443 6 6 0.000041104 -0.001665158 0.000117424 7 1 0.000116474 0.000702287 -0.002043413 8 1 -0.000703072 0.000998730 -0.000142351 9 1 -0.000357237 -0.000653924 -0.000308432 10 1 -0.000706288 0.001667487 -0.000106093 11 1 -0.001513695 0.000923087 -0.002056661 12 1 0.000773780 -0.000029842 -0.000325760 13 1 0.000951288 -0.000109045 0.000016802 14 1 -0.000186004 -0.000343647 0.001025705 15 1 -0.001137841 -0.000030828 -0.001014997 16 6 0.002584266 0.008999216 -0.001054236 17 1 -0.000490751 0.000166594 0.000313642 18 6 -0.009125382 -0.005266551 0.005293999 19 1 0.001709958 0.000532817 0.000071084 20 3 -0.005162179 -0.002656627 -0.005199292 ------------------------------------------------------------------- Cartesian Forces: Max 0.009284016 RMS 0.003128941 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005538433 RMS 0.001504306 Search for a saddle point. Step number 7 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.07485 0.00023 0.00423 0.00795 0.01284 Eigenvalues --- 0.01406 0.01563 0.01712 0.01833 0.02327 Eigenvalues --- 0.02549 0.02976 0.03065 0.03165 0.03353 Eigenvalues --- 0.03575 0.03598 0.04718 0.05102 0.05628 Eigenvalues --- 0.06087 0.06300 0.06670 0.07169 0.07401 Eigenvalues --- 0.08375 0.09438 0.09784 0.09860 0.10443 Eigenvalues --- 0.12844 0.14332 0.14568 0.15142 0.16953 Eigenvalues --- 0.24608 0.25072 0.25491 0.25539 0.25566 Eigenvalues --- 0.26662 0.26772 0.26895 0.27496 0.27675 Eigenvalues --- 0.28384 0.32603 0.34814 0.36869 0.37920 Eigenvalues --- 0.40639 0.43487 0.47028 0.54954 Eigenvectors required to have negative eigenvalues: D5 D1 D27 D26 D53 1 -0.30047 -0.29873 0.28911 0.25887 0.22728 D11 D3 D25 D22 D13 1 -0.21217 -0.20911 0.19765 -0.19180 0.16937 RFO step: Lambda0=1.462240137D-05 Lambda=-3.36497825D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04120945 RMS(Int)= 0.00142108 Iteration 2 RMS(Cart)= 0.00144434 RMS(Int)= 0.00040203 Iteration 3 RMS(Cart)= 0.00000108 RMS(Int)= 0.00040203 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00040203 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66546 0.00279 0.00000 0.00928 0.00922 2.67469 R2 2.03661 0.00083 0.00000 0.00325 0.00325 2.03986 R3 2.67551 -0.00454 0.00000 -0.01208 -0.01221 2.66330 R4 4.54481 -0.00198 0.00000 -0.01898 -0.01861 4.52620 R5 2.82946 0.00211 0.00000 0.01190 0.01177 2.84123 R6 2.08229 0.00067 0.00000 -0.00097 -0.00097 2.08132 R7 2.83929 0.00072 0.00000 0.00415 0.00429 2.84358 R8 2.07512 -0.00243 0.00000 -0.00301 -0.00301 2.07211 R9 2.72783 -0.00554 0.00000 -0.01005 -0.01000 2.71783 R10 2.87956 0.00247 0.00000 0.00464 0.00451 2.88407 R11 2.09327 0.00027 0.00000 0.00096 0.00096 2.09423 R12 2.09716 -0.00003 0.00000 -0.00142 -0.00142 2.09575 R13 2.89065 0.00052 0.00000 -0.00239 -0.00239 2.88826 R14 2.09267 -0.00001 0.00000 -0.00144 -0.00144 2.09123 R15 2.09507 -0.00007 0.00000 0.00120 0.00120 2.09627 R16 2.07625 -0.00012 0.00000 0.00125 0.00125 2.07750 R17 2.09654 0.00019 0.00000 0.00076 0.00076 2.09731 R18 2.05109 -0.00056 0.00000 -0.00293 -0.00293 2.04816 R19 2.60644 0.00502 0.00000 0.01384 0.01362 2.62006 R20 4.95910 -0.00007 0.00000 0.00697 0.00665 4.96574 R21 2.04048 0.00028 0.00000 -0.00047 -0.00047 2.04001 R22 4.66848 -0.00494 0.00000 -0.07908 -0.07880 4.58967 A1 2.09833 -0.00006 0.00000 0.00348 0.00396 2.10229 A2 2.07263 0.00120 0.00000 0.00190 0.00142 2.07405 A3 1.31999 -0.00288 0.00000 -0.04484 -0.04467 1.27532 A4 2.10524 -0.00106 0.00000 -0.00230 -0.00263 2.10261 A5 1.84497 0.00241 0.00000 0.05875 0.05879 1.90375 A6 2.21097 -0.00425 0.00000 -0.03728 -0.03784 2.17313 A7 2.02077 0.00176 0.00000 0.01284 0.01208 2.03285 A8 1.91063 0.00161 0.00000 -0.00172 -0.00181 1.90881 A9 1.93992 -0.00032 0.00000 -0.02253 -0.02251 1.91741 A10 2.11277 -0.00275 0.00000 -0.01762 -0.01758 2.09519 A11 2.02194 0.00182 0.00000 0.01492 0.01411 2.03605 A12 1.93950 -0.00097 0.00000 0.01743 0.01592 1.95542 A13 1.92203 -0.00050 0.00000 -0.00661 -0.00618 1.91584 A14 1.89973 0.00098 0.00000 -0.00528 -0.00480 1.89493 A15 1.91609 0.00024 0.00000 -0.00645 -0.00616 1.90993 A16 1.92959 0.00058 0.00000 -0.00007 0.00049 1.93008 A17 1.85504 -0.00029 0.00000 0.00009 -0.00013 1.85490 A18 1.93914 -0.00027 0.00000 0.00520 0.00428 1.94342 A19 1.91952 0.00069 0.00000 0.00500 0.00515 1.92467 A20 1.91145 -0.00089 0.00000 -0.01262 -0.01224 1.89921 A21 1.91817 -0.00009 0.00000 0.00332 0.00339 1.92156 A22 1.92046 0.00070 0.00000 -0.00148 -0.00108 1.91938 A23 1.85319 -0.00013 0.00000 0.00027 0.00017 1.85336 A24 1.81590 0.00021 0.00000 0.02291 0.02146 1.83736 A25 1.97109 -0.00057 0.00000 -0.00879 -0.00822 1.96287 A26 1.91504 0.00070 0.00000 0.00104 0.00126 1.91631 A27 1.97457 0.00061 0.00000 -0.00622 -0.00568 1.96889 A28 1.91305 -0.00084 0.00000 -0.00282 -0.00259 1.91047 A29 1.87378 -0.00011 0.00000 -0.00550 -0.00578 1.86800 A30 2.09789 0.00014 0.00000 0.00601 0.00627 2.10415 A31 2.04552 -0.00090 0.00000 -0.00593 -0.00646 2.03906 A32 2.12375 0.00067 0.00000 -0.00033 -0.00004 2.12371 A33 2.26718 0.00245 0.00000 0.05194 0.05163 2.31881 A34 2.07239 -0.00076 0.00000 -0.00073 -0.00131 2.07108 A35 2.07428 0.00087 0.00000 0.01481 0.01370 2.08798 A36 1.26965 -0.00326 0.00000 -0.06740 -0.06753 1.20212 A37 2.13648 -0.00013 0.00000 -0.01459 -0.01479 2.12169 A38 2.02942 0.00050 0.00000 -0.01705 -0.01630 2.01311 A39 1.02237 0.00064 0.00000 0.01057 0.01028 1.03266 D1 1.90782 -0.00026 0.00000 -0.02209 -0.02184 1.88597 D2 -0.62673 0.00070 0.00000 0.02770 0.02782 -0.59891 D3 -1.35974 0.00034 0.00000 0.00542 0.00578 -1.35396 D4 2.38890 0.00130 0.00000 0.05522 0.05544 2.44434 D5 -2.62948 0.00099 0.00000 0.02147 0.02217 -2.60731 D6 1.11916 0.00196 0.00000 0.07127 0.07184 1.19100 D7 2.92739 0.00030 0.00000 -0.00942 -0.00941 2.91798 D8 -0.40240 -0.00015 0.00000 -0.01094 -0.01080 -0.41320 D9 -0.34068 0.00098 0.00000 0.01864 0.01871 -0.32197 D10 2.61272 0.00053 0.00000 0.01712 0.01731 2.63003 D11 1.70437 0.00164 0.00000 0.02904 0.02947 1.73384 D12 -2.52126 0.00071 0.00000 0.01622 0.01541 -2.50584 D13 1.00868 0.00124 0.00000 0.07281 0.07289 1.08156 D14 3.13576 0.00056 0.00000 0.07184 0.07151 -3.07592 D15 -1.12031 0.00050 0.00000 0.06521 0.06520 -1.05511 D16 -2.70908 0.00053 0.00000 0.03065 0.03122 -2.67787 D17 -0.58201 -0.00016 0.00000 0.02969 0.02984 -0.55216 D18 1.44512 -0.00022 0.00000 0.02305 0.02353 1.46865 D19 2.72346 0.00010 0.00000 0.02545 0.02488 2.74834 D20 0.59571 -0.00007 0.00000 0.01437 0.01412 0.60983 D21 -1.43455 0.00021 0.00000 0.01850 0.01809 -1.41646 D22 -1.09647 -0.00084 0.00000 -0.00425 -0.00428 -1.10076 D23 3.05896 -0.00101 0.00000 -0.01533 -0.01504 3.04392 D24 1.02870 -0.00073 0.00000 -0.01120 -0.01107 1.01763 D25 1.46779 0.00233 0.00000 0.03398 0.03412 1.50191 D26 -1.68262 0.00056 0.00000 -0.03036 -0.03078 -1.71340 D27 2.66346 0.00162 0.00000 0.02275 0.02228 2.68574 D28 -2.38179 0.00046 0.00000 -0.01120 -0.01112 -2.39291 D29 0.75099 -0.00131 0.00000 -0.07554 -0.07602 0.67497 D30 -1.18611 -0.00024 0.00000 -0.02244 -0.02296 -1.20907 D31 1.03805 -0.00218 0.00000 -0.07803 -0.07826 0.95979 D32 -3.09723 -0.00161 0.00000 -0.07541 -0.07568 3.11027 D33 -1.00759 -0.00164 0.00000 -0.08742 -0.08745 -1.09504 D34 -1.09248 -0.00107 0.00000 -0.07691 -0.07682 -1.16929 D35 1.05543 -0.00050 0.00000 -0.07429 -0.07424 0.98119 D36 -3.13811 -0.00053 0.00000 -0.08630 -0.08601 3.05906 D37 -3.13361 -0.00120 0.00000 -0.07309 -0.07324 3.07633 D38 -0.98571 -0.00064 0.00000 -0.07047 -0.07067 -1.05637 D39 1.10394 -0.00067 0.00000 -0.08248 -0.08243 1.02150 D40 -0.98231 -0.00079 0.00000 0.03111 0.03142 -0.95088 D41 -3.12793 -0.00058 0.00000 0.03012 0.03042 -3.09751 D42 1.06471 -0.00025 0.00000 0.04313 0.04318 1.10789 D43 1.14624 -0.00016 0.00000 0.04315 0.04318 1.18942 D44 -0.99939 0.00004 0.00000 0.04216 0.04218 -0.95721 D45 -3.08993 0.00037 0.00000 0.05518 0.05494 -3.03499 D46 -3.10222 0.00004 0.00000 0.04457 0.04475 -3.05747 D47 1.03534 0.00024 0.00000 0.04358 0.04374 1.07908 D48 -1.05520 0.00057 0.00000 0.05660 0.05650 -0.99870 D49 0.34260 -0.00069 0.00000 -0.01665 -0.01637 0.32623 D50 -2.78984 0.00115 0.00000 0.04994 0.04968 -2.74016 D51 -2.99017 -0.00122 0.00000 -0.01748 -0.01706 -3.00723 D52 0.16058 0.00062 0.00000 0.04911 0.04899 0.20957 D53 -1.72201 -0.00172 0.00000 -0.03693 -0.03635 -1.75836 D54 2.56782 -0.00133 0.00000 -0.02848 -0.02916 2.53867 Item Value Threshold Converged? Maximum Force 0.005538 0.000450 NO RMS Force 0.001504 0.000300 NO Maximum Displacement 0.203125 0.001800 NO RMS Displacement 0.040923 0.001200 NO Predicted change in Energy=-1.918318D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.191398 1.202099 -0.324216 2 6 0 0.094681 1.191092 0.570434 3 6 0 0.110863 -1.140786 0.607535 4 6 0 -1.348478 1.212138 0.149242 5 6 0 -1.331660 -1.215316 0.185792 6 6 0 -1.721839 -0.015555 -0.676961 7 1 0 1.804798 2.084366 -0.426933 8 1 0 -1.999492 1.265969 1.044472 9 1 0 -1.988467 -1.274282 1.074477 10 1 0 0.212663 1.771569 1.498973 11 1 0 0.266893 -1.744380 1.509569 12 1 0 -1.534755 2.141266 -0.426907 13 1 0 -1.490989 -2.156355 -0.379548 14 1 0 -2.783554 -0.022976 -0.962122 15 1 0 -1.132621 -0.029133 -1.617384 16 6 0 1.540416 0.007943 -0.986384 17 1 0 2.230380 0.022656 -1.822111 18 6 0 1.153419 -1.178581 -0.382469 19 1 0 1.660789 -2.109006 -0.588053 20 3 0 1.888016 -0.013871 1.618192 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.415383 0.000000 3 C 2.743142 2.332229 0.000000 4 C 2.583647 1.503514 2.806414 0.000000 5 C 3.531265 2.823685 1.504758 2.427787 0.000000 6 C 3.177115 2.512317 2.504970 1.526184 1.528401 7 H 1.079447 2.171907 3.786971 3.322034 4.593550 8 H 3.472631 2.148460 3.230632 1.108221 2.709263 9 H 4.266187 3.266747 2.154773 2.729090 1.106632 10 H 2.146214 1.101389 3.047431 2.138199 3.609828 11 H 3.591547 3.086847 1.096511 3.633305 2.141884 12 H 2.885219 2.133679 3.814446 1.109021 3.418083 13 H 4.298544 3.823900 2.138140 3.412722 1.109301 14 H 4.208085 3.479501 3.477207 2.195468 2.201676 15 H 2.930747 2.789582 2.780699 2.169865 2.167508 16 C 1.409358 2.431804 2.429768 3.329480 3.334543 17 H 2.171235 3.413316 3.427700 4.255505 4.272280 18 C 2.381696 2.764833 1.438214 3.501106 2.549488 19 H 3.354602 3.832157 2.183838 4.541947 3.217494 20 Li 2.395163 2.401204 2.334446 3.759761 3.723110 6 7 8 9 10 6 C 0.000000 7 H 4.112098 0.000000 8 H 2.163960 4.160219 0.000000 9 H 2.173252 5.284280 2.540453 0.000000 10 H 3.416254 2.518303 2.314266 3.781848 0.000000 11 H 3.424150 4.557903 3.796711 2.344557 3.516382 12 H 2.179312 3.340038 1.774002 3.758455 2.626625 13 H 2.173654 5.371049 3.741485 1.771927 4.675452 14 H 1.099368 5.077429 2.510489 2.519061 4.272551 15 H 1.109846 3.809525 3.084515 3.086906 3.842394 16 C 3.276981 2.166660 4.270591 4.283020 3.324199 17 H 4.114956 2.525528 5.258796 5.279294 4.261394 18 C 3.115520 3.327626 4.237079 3.464578 3.623290 19 H 3.979022 4.198937 5.239585 4.096076 4.638060 20 Li 4.277707 2.931222 4.132779 4.112345 2.451288 11 12 13 14 15 11 H 0.000000 12 H 4.700438 0.000000 13 H 2.613165 4.298105 0.000000 14 H 4.286923 2.555366 2.561527 0.000000 15 H 3.831259 2.507903 2.487115 1.776228 0.000000 16 C 3.304886 3.784278 3.773837 4.324148 2.746755 17 H 4.251797 4.539972 4.547270 5.087356 3.369624 18 C 2.164685 4.271960 2.819387 4.143812 2.841166 19 H 2.544781 5.319989 3.159022 4.923782 3.631602 20 Li 2.373709 4.532373 4.472010 5.336821 4.426446 16 17 18 19 20 16 C 0.000000 17 H 1.083839 0.000000 18 C 1.386477 2.162263 0.000000 19 H 2.157459 2.528105 1.079527 0.000000 20 Li 2.627758 3.457489 2.428750 3.051022 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 -1.241335 -1.173062 -0.254148 2 6 0 -0.105171 -1.188402 0.589774 3 6 0 -0.076313 1.143063 0.642019 4 6 0 1.316769 -1.232869 0.103292 5 6 0 1.346743 1.194169 0.155608 6 6 0 1.675042 -0.006428 -0.731407 7 1 0 -1.875051 -2.043221 -0.334340 8 1 0 2.006586 -1.304890 0.967651 9 1 0 2.044146 1.234864 1.013866 10 1 0 -0.191702 -1.773141 1.519101 11 1 0 -0.180044 1.743049 1.553936 12 1 0 1.459434 -2.161173 -0.486476 13 1 0 1.497739 2.136090 -0.410548 14 1 0 2.722691 -0.016415 -1.064485 15 1 0 1.044148 0.024535 -1.643971 16 6 0 -1.597760 0.031904 -0.892354 17 1 0 -2.325057 0.035688 -1.695928 18 6 0 -1.161797 1.206877 -0.299316 19 1 0 -1.660586 2.147846 -0.475854 20 3 0 -1.826456 0.041751 1.725415 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6346198 1.9412533 1.5417189 Standard basis: VSTO-6G (5D, 7F) There are 47 symmetry adapted cartesian basis functions of A symmetry. There are 47 symmetry adapted basis functions of A symmetry. 47 basis functions, 282 primitive gaussians, 47 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 221.4126740662 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 pm6 TS berny.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999975 0.005661 -0.003251 0.002593 Ang= 0.80 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) = 0.109065619832 A.U. after 16 cycles NFock= 15 Conv=0.56D-08 -V/T= 1.0040 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 -0.000964895 0.000608887 -0.000559618 2 6 0.000273019 0.000174522 0.001105455 3 6 0.000021382 -0.000387810 -0.000987258 4 6 -0.000490567 -0.000354203 0.000216734 5 6 -0.000041239 0.000048921 0.000305131 6 6 0.001111195 0.000011552 -0.000750810 7 1 -0.000020848 0.000123295 -0.000664487 8 1 -0.000465253 0.000711655 -0.000324776 9 1 -0.000147100 -0.000041905 -0.000091341 10 1 -0.000023930 0.000534094 -0.000290442 11 1 -0.000323050 -0.001121833 -0.000411257 12 1 0.000682989 -0.000236598 -0.000577486 13 1 0.000216537 -0.000001308 -0.000042310 14 1 -0.000265139 -0.000223132 0.000950589 15 1 -0.000655826 0.000274450 -0.000306141 16 6 0.000679220 0.001093226 0.000203007 17 1 -0.000082312 -0.000072301 0.000034133 18 6 -0.001501330 -0.000866154 0.001239872 19 1 0.000416460 -0.000355947 -0.000667197 20 3 0.001580685 0.000080589 0.001618201 ------------------------------------------------------------------- Cartesian Forces: Max 0.001618201 RMS 0.000635671 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001886505 RMS 0.000509330 Search for a saddle point. Step number 8 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07495 -0.00236 0.00344 0.00778 0.01215 Eigenvalues --- 0.01446 0.01579 0.01666 0.01854 0.02327 Eigenvalues --- 0.02584 0.02971 0.03050 0.03166 0.03343 Eigenvalues --- 0.03573 0.03595 0.04771 0.05092 0.05568 Eigenvalues --- 0.06148 0.06636 0.06793 0.07169 0.07402 Eigenvalues --- 0.08679 0.09444 0.09756 0.09861 0.10445 Eigenvalues --- 0.12826 0.14332 0.14498 0.15149 0.17024 Eigenvalues --- 0.24606 0.25069 0.25491 0.25540 0.25566 Eigenvalues --- 0.26661 0.26775 0.26909 0.27501 0.27667 Eigenvalues --- 0.28380 0.32619 0.34811 0.36858 0.37906 Eigenvalues --- 0.40629 0.43453 0.47021 0.54905 Eigenvectors required to have negative eigenvalues: D5 D27 D1 D26 D53 1 -0.30384 0.29516 -0.29199 0.26050 0.23557 D11 D3 D25 D22 A24 1 -0.21724 -0.20505 0.19052 -0.18691 -0.16309 RFO step: Lambda0=2.516219296D-05 Lambda=-3.44866936D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09259342 RMS(Int)= 0.00529365 Iteration 2 RMS(Cart)= 0.00617141 RMS(Int)= 0.00108502 Iteration 3 RMS(Cart)= 0.00002044 RMS(Int)= 0.00108482 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00108482 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67469 -0.00010 0.00000 -0.00209 -0.00219 2.67250 R2 2.03986 0.00015 0.00000 -0.00153 -0.00153 2.03832 R3 2.66330 -0.00005 0.00000 0.00067 0.00029 2.66359 R4 4.52620 0.00167 0.00000 0.03843 0.03800 4.56421 R5 2.84123 0.00032 0.00000 0.00778 0.00711 2.84834 R6 2.08132 0.00003 0.00000 -0.00912 -0.00912 2.07221 R7 2.84358 -0.00013 0.00000 -0.00656 -0.00591 2.83767 R8 2.07211 0.00023 0.00000 0.00705 0.00705 2.07915 R9 2.71783 -0.00069 0.00000 -0.00613 -0.00613 2.71170 R10 2.88407 0.00040 0.00000 -0.00054 -0.00110 2.88297 R11 2.09423 0.00005 0.00000 -0.00323 -0.00323 2.09100 R12 2.09575 -0.00001 0.00000 0.00455 0.00455 2.10029 R13 2.88826 0.00042 0.00000 -0.00361 -0.00329 2.88496 R14 2.09123 0.00002 0.00000 0.00041 0.00041 2.09164 R15 2.09627 -0.00001 0.00000 0.00271 0.00271 2.09899 R16 2.07750 0.00001 0.00000 0.00696 0.00696 2.08446 R17 2.09731 -0.00009 0.00000 -0.00640 -0.00640 2.09091 R18 2.04816 -0.00008 0.00000 -0.00033 -0.00033 2.04783 R19 2.62006 0.00114 0.00000 0.00393 0.00378 2.62384 R20 4.96574 -0.00058 0.00000 -0.03287 -0.03330 4.93244 R21 2.04001 0.00063 0.00000 0.00846 0.00846 2.04848 R22 4.58967 0.00176 0.00000 0.05412 0.05552 4.64519 A1 2.10229 0.00009 0.00000 0.01969 0.02052 2.12281 A2 2.07405 0.00034 0.00000 -0.01547 -0.01732 2.05673 A3 1.27532 0.00130 0.00000 0.07773 0.07674 1.35206 A4 2.10261 -0.00040 0.00000 -0.00061 -0.00037 2.10224 A5 1.90375 -0.00003 0.00000 -0.01950 -0.01942 1.88434 A6 2.17313 -0.00078 0.00000 -0.04817 -0.04785 2.12528 A7 2.03285 0.00010 0.00000 0.00985 0.00908 2.04193 A8 1.90881 0.00052 0.00000 0.01620 0.01648 1.92530 A9 1.91741 -0.00019 0.00000 -0.01975 -0.01929 1.89812 A10 2.09519 0.00027 0.00000 0.02655 0.02674 2.12193 A11 2.03605 -0.00005 0.00000 -0.02434 -0.02445 2.01160 A12 1.95542 0.00017 0.00000 0.03231 0.02631 1.98173 A13 1.91584 -0.00008 0.00000 0.00779 0.00892 1.92477 A14 1.89493 0.00002 0.00000 -0.02444 -0.02216 1.87277 A15 1.90993 0.00028 0.00000 0.00460 0.00570 1.91563 A16 1.93008 -0.00042 0.00000 -0.02311 -0.02124 1.90884 A17 1.85490 0.00003 0.00000 0.00112 0.00041 1.85531 A18 1.94342 -0.00026 0.00000 0.02048 0.01765 1.96106 A19 1.92467 0.00009 0.00000 -0.00104 -0.00069 1.92398 A20 1.89921 0.00007 0.00000 -0.00899 -0.00755 1.89166 A21 1.92156 0.00027 0.00000 -0.00323 -0.00247 1.91909 A22 1.91938 -0.00014 0.00000 -0.00977 -0.00897 1.91041 A23 1.85336 -0.00002 0.00000 0.00138 0.00097 1.85433 A24 1.83736 0.00138 0.00000 0.03201 0.02801 1.86537 A25 1.96287 -0.00050 0.00000 -0.02727 -0.02542 1.93745 A26 1.91631 -0.00037 0.00000 0.00863 0.00846 1.92476 A27 1.96889 -0.00048 0.00000 -0.03270 -0.03109 1.93780 A28 1.91047 -0.00035 0.00000 0.01656 0.01682 1.92729 A29 1.86800 0.00030 0.00000 0.00436 0.00397 1.87196 A30 2.10415 -0.00027 0.00000 0.00090 0.00138 2.10553 A31 2.03906 0.00075 0.00000 0.01129 0.00980 2.04886 A32 2.12371 -0.00034 0.00000 -0.00638 -0.00581 2.11790 A33 2.31881 -0.00091 0.00000 -0.03997 -0.03995 2.27886 A34 2.07108 0.00020 0.00000 0.01669 0.01556 2.08664 A35 2.08798 0.00017 0.00000 0.00864 0.00888 2.09686 A36 1.20212 0.00189 0.00000 0.05261 0.05234 1.25447 A37 2.12169 -0.00032 0.00000 -0.02371 -0.02306 2.09863 A38 2.01311 -0.00005 0.00000 0.01341 0.01300 2.02611 A39 1.03266 0.00007 0.00000 -0.00664 -0.00734 1.02532 D1 1.88597 0.00001 0.00000 -0.04151 -0.04033 1.84564 D2 -0.59891 0.00007 0.00000 -0.01063 -0.01088 -0.60979 D3 -1.35396 0.00035 0.00000 0.00017 0.00137 -1.35259 D4 2.44434 0.00041 0.00000 0.03105 0.03082 2.47516 D5 -2.60731 0.00066 0.00000 -0.02642 -0.02308 -2.63038 D6 1.19100 0.00072 0.00000 0.00446 0.00637 1.19737 D7 2.91798 -0.00020 0.00000 -0.04409 -0.04362 2.87436 D8 -0.41320 0.00056 0.00000 -0.01124 -0.00999 -0.42320 D9 -0.32197 0.00017 0.00000 -0.00123 -0.00121 -0.32318 D10 2.63003 0.00093 0.00000 0.03162 0.03242 2.66245 D11 1.73384 -0.00025 0.00000 -0.05980 -0.06046 1.67337 D12 -2.50584 0.00016 0.00000 -0.01740 -0.01803 -2.52387 D13 1.08156 -0.00017 0.00000 0.16092 0.16067 1.24223 D14 -3.07592 0.00024 0.00000 0.19398 0.19309 -2.88283 D15 -1.05511 0.00024 0.00000 0.18586 0.18595 -0.86915 D16 -2.67787 -0.00033 0.00000 0.13189 0.13253 -2.54533 D17 -0.55216 0.00009 0.00000 0.16495 0.16496 -0.38721 D18 1.46865 0.00009 0.00000 0.15683 0.15782 1.62646 D19 2.74834 0.00043 0.00000 0.12462 0.12417 2.87251 D20 0.60983 0.00020 0.00000 0.11538 0.11554 0.72537 D21 -1.41646 0.00014 0.00000 0.11950 0.11910 -1.29736 D22 -1.10076 0.00044 0.00000 0.09030 0.09039 -1.01037 D23 3.04392 0.00021 0.00000 0.08106 0.08176 3.12568 D24 1.01763 0.00014 0.00000 0.08517 0.08532 1.10295 D25 1.50191 -0.00068 0.00000 0.00988 0.00810 1.51001 D26 -1.71340 0.00001 0.00000 0.03331 0.03264 -1.68076 D27 2.68574 -0.00078 0.00000 -0.00536 -0.00634 2.67940 D28 -2.39291 -0.00071 0.00000 -0.02298 -0.02388 -2.41678 D29 0.67497 -0.00002 0.00000 0.00045 0.00066 0.67563 D30 -1.20907 -0.00081 0.00000 -0.03823 -0.03832 -1.24739 D31 0.95979 -0.00029 0.00000 -0.13938 -0.14006 0.81973 D32 3.11027 -0.00025 0.00000 -0.17453 -0.17502 2.93525 D33 -1.09504 -0.00045 0.00000 -0.18073 -0.18069 -1.27573 D34 -1.16929 -0.00049 0.00000 -0.17408 -0.17407 -1.34336 D35 0.98119 -0.00046 0.00000 -0.20923 -0.20903 0.77216 D36 3.05906 -0.00066 0.00000 -0.21543 -0.21470 2.84436 D37 3.07633 -0.00045 0.00000 -0.16470 -0.16560 2.91073 D38 -1.05637 -0.00042 0.00000 -0.19985 -0.20055 -1.25693 D39 1.02150 -0.00061 0.00000 -0.20604 -0.20623 0.81528 D40 -0.95088 0.00000 0.00000 0.00701 0.00818 -0.94271 D41 -3.09751 -0.00003 0.00000 0.03864 0.03951 -3.05801 D42 1.10789 0.00014 0.00000 0.04279 0.04324 1.15113 D43 1.18942 0.00012 0.00000 0.01746 0.01776 1.20718 D44 -0.95721 0.00009 0.00000 0.04909 0.04909 -0.90812 D45 -3.03499 0.00026 0.00000 0.05324 0.05282 -2.98217 D46 -3.05747 0.00018 0.00000 0.01145 0.01224 -3.04523 D47 1.07908 0.00015 0.00000 0.04309 0.04357 1.12266 D48 -0.99870 0.00032 0.00000 0.04724 0.04730 -0.95140 D49 0.32623 0.00002 0.00000 -0.03342 -0.03354 0.29270 D50 -2.74016 -0.00070 0.00000 -0.05879 -0.05951 -2.79967 D51 -3.00723 0.00080 0.00000 0.00070 0.00120 -3.00603 D52 0.20957 0.00008 0.00000 -0.02467 -0.02478 0.18479 D53 -1.75836 0.00035 0.00000 0.01341 0.01483 -1.74353 D54 2.53867 -0.00050 0.00000 -0.01173 -0.01210 2.52656 Item Value Threshold Converged? Maximum Force 0.001887 0.000450 NO RMS Force 0.000509 0.000300 NO Maximum Displacement 0.374791 0.001800 NO RMS Displacement 0.092348 0.001200 NO Predicted change in Energy=-2.307515D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.201868 1.231292 -0.246296 2 6 0 0.077149 1.178568 0.609428 3 6 0 0.118657 -1.173181 0.597381 4 6 0 -1.330782 1.226357 0.073404 5 6 0 -1.335692 -1.220494 0.226541 6 6 0 -1.748176 -0.046107 -0.657403 7 1 0 1.808976 2.119054 -0.328460 8 1 0 -2.045361 1.439735 0.890846 9 1 0 -1.962666 -1.245479 1.138347 10 1 0 0.143886 1.731865 1.553812 11 1 0 0.292177 -1.862498 1.437179 12 1 0 -1.389394 2.088756 -0.625238 13 1 0 -1.529559 -2.173488 -0.310072 14 1 0 -2.834921 -0.055341 -0.846137 15 1 0 -1.243814 -0.106837 -1.640350 16 6 0 1.553364 0.058400 -0.944508 17 1 0 2.236123 0.099700 -1.785025 18 6 0 1.148601 -1.153742 -0.401603 19 1 0 1.638501 -2.074728 -0.696312 20 3 0 2.023526 -0.062975 1.620064 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.414226 0.000000 3 C 2.768868 2.352147 0.000000 4 C 2.552753 1.507275 2.851878 0.000000 5 C 3.560062 2.810378 1.501630 2.451644 0.000000 6 C 3.240913 2.537027 2.515918 1.525603 1.526658 7 H 1.078635 2.182515 3.814862 3.288843 4.620557 8 H 3.446888 2.156955 3.405353 1.106510 2.832270 9 H 4.250401 3.211948 2.151692 2.764662 1.106847 10 H 2.147158 1.096564 3.058544 2.149835 3.559104 11 H 3.637742 3.159033 1.100240 3.746319 2.127856 12 H 2.755627 2.122167 3.795952 1.111426 3.417536 13 H 4.365465 3.829265 2.130891 3.427173 1.110736 14 H 4.279124 3.481574 3.472310 2.179619 2.180805 15 H 3.116943 2.908387 2.828578 2.172999 2.175766 16 C 1.409512 2.418409 2.439795 3.273923 3.369506 17 H 2.172066 3.399783 3.432163 4.176832 4.306643 18 C 2.390679 2.758598 1.434968 3.469560 2.563345 19 H 3.364956 3.837539 2.190058 4.506248 3.229117 20 Li 2.415274 2.520158 2.430425 3.912278 3.816556 6 7 8 9 10 6 C 0.000000 7 H 4.177255 0.000000 8 H 2.166362 4.099281 0.000000 9 H 2.170073 5.262784 2.697865 0.000000 10 H 3.410360 2.542714 2.306006 3.670797 0.000000 11 H 3.442323 4.612041 4.082562 2.356763 3.599311 12 H 2.165041 3.212253 1.774833 3.815233 2.688230 13 H 2.166606 5.438021 3.842348 1.773894 4.639640 14 H 1.103051 5.153811 2.423999 2.472941 4.222221 15 H 1.106460 3.999397 3.072673 3.087784 3.938173 16 C 3.315647 2.165905 4.269360 4.289622 3.320951 17 H 4.143359 2.526227 5.223704 5.290126 4.264886 18 C 3.111849 3.339556 4.312534 3.472729 3.627648 19 H 3.947961 4.213333 5.333044 4.125776 4.667663 20 Li 4.406004 2.933263 4.398379 4.185701 2.599786 11 12 13 14 15 11 H 0.000000 12 H 4.763786 0.000000 13 H 2.543289 4.276178 0.000000 14 H 4.272949 2.595284 2.545169 0.000000 15 H 3.861709 2.423278 2.474336 1.779058 0.000000 16 C 3.309513 3.589443 3.858529 4.390861 2.887162 17 H 4.244024 4.294860 4.639313 5.159558 3.489061 18 C 2.148701 4.123739 2.867194 4.156026 2.890356 19 H 2.531682 5.148572 3.193045 4.910385 3.615459 20 Li 2.503857 4.617288 4.561151 5.448552 4.616030 16 17 18 19 20 16 C 0.000000 17 H 1.083667 0.000000 18 C 1.388477 2.160480 0.000000 19 H 2.149206 2.504113 1.084006 0.000000 20 Li 2.610136 3.415595 2.458129 3.092084 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 -1.278670 -1.163624 -0.196068 2 6 0 -0.134837 -1.160961 0.635601 3 6 0 -0.056911 1.189646 0.601463 4 6 0 1.257161 -1.285234 0.070998 5 6 0 1.389772 1.159414 0.200110 6 6 0 1.723152 -0.042141 -0.680690 7 1 0 -1.931755 -2.019909 -0.256961 8 1 0 1.977130 -1.527707 0.875495 9 1 0 2.036396 1.160277 1.098435 10 1 0 -0.209594 -1.701900 1.586521 11 1 0 -0.177300 1.894197 1.437910 12 1 0 1.257004 -2.155540 -0.620259 13 1 0 1.620443 2.096566 -0.349683 14 1 0 2.804715 -0.090049 -0.891994 15 1 0 1.201807 0.035717 -1.653516 16 6 0 -1.584774 0.019573 -0.898258 17 1 0 -2.286415 0.005885 -1.723998 18 6 0 -1.107459 1.214139 -0.375718 19 1 0 -1.556015 2.156342 -0.669183 20 3 0 -1.993676 0.187082 1.674202 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6306014 1.9128728 1.5083966 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 220.9097965902 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 pm6 TS berny.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999773 0.011267 0.010922 0.014442 Ang= 2.44 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) = 0.109893265453 A.U. after 17 cycles NFock= 16 Conv=0.32D-08 -V/T= 1.0040 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 0.002309575 -0.003030950 0.001348188 2 6 0.000613381 -0.000109536 -0.000905207 3 6 0.003520893 0.000852993 0.001152313 4 6 0.001163836 0.000275483 0.000601054 5 6 0.000445717 0.000409353 -0.000307013 6 6 -0.002178778 -0.000389589 0.001059828 7 1 -0.000258987 0.000007390 0.000968943 8 1 0.000376762 -0.000454461 0.000323104 9 1 0.000062430 0.000239856 0.000077237 10 1 0.000171697 -0.001678046 0.000985506 11 1 0.000693722 0.002537017 0.000579487 12 1 -0.000511482 0.000231197 0.000288028 13 1 -0.000114132 -0.000097621 0.000183146 14 1 0.000156070 0.000106109 -0.001085997 15 1 0.000824820 -0.000296365 0.000218367 16 6 -0.001111246 -0.000597853 -0.000518065 17 1 0.000492965 0.000080821 0.000341363 18 6 0.000737195 0.001287302 -0.001927954 19 1 -0.000417606 0.000574779 0.001840569 20 3 -0.006976831 0.000052121 -0.005222898 ------------------------------------------------------------------- Cartesian Forces: Max 0.006976831 RMS 0.001545682 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006707084 RMS 0.001468433 Search for a saddle point. Step number 9 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07278 -0.00453 0.00177 0.00747 0.01228 Eigenvalues --- 0.01284 0.01580 0.01667 0.01872 0.02292 Eigenvalues --- 0.02583 0.02984 0.03106 0.03173 0.03394 Eigenvalues --- 0.03596 0.03639 0.04789 0.05141 0.05668 Eigenvalues --- 0.06192 0.06666 0.07162 0.07357 0.07431 Eigenvalues --- 0.09441 0.09594 0.09753 0.10266 0.10458 Eigenvalues --- 0.12940 0.14297 0.14664 0.15158 0.17316 Eigenvalues --- 0.24608 0.25074 0.25492 0.25540 0.25567 Eigenvalues --- 0.26661 0.26782 0.26943 0.27509 0.27678 Eigenvalues --- 0.28388 0.32656 0.34817 0.36888 0.37996 Eigenvalues --- 0.40658 0.43512 0.47046 0.55073 Eigenvectors required to have negative eigenvalues: D5 D27 D1 D26 D53 1 0.29513 -0.29053 0.28998 -0.26534 -0.22692 D11 D25 D3 D22 D13 1 0.20968 -0.20816 0.20038 0.18471 -0.17825 RFO step: Lambda0=3.776481539D-05 Lambda=-4.56962530D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.10829646 RMS(Int)= 0.00681903 Iteration 2 RMS(Cart)= 0.00733335 RMS(Int)= 0.00169222 Iteration 3 RMS(Cart)= 0.00001859 RMS(Int)= 0.00169214 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00169214 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67250 -0.00046 0.00000 0.01826 0.01917 2.69167 R2 2.03832 -0.00021 0.00000 0.00158 0.00158 2.03990 R3 2.66359 -0.00087 0.00000 -0.03085 -0.03182 2.63177 R4 4.56421 -0.00551 0.00000 0.02239 0.02051 4.58471 R5 2.84834 -0.00097 0.00000 -0.01380 -0.01353 2.83480 R6 2.07221 0.00001 0.00000 0.00230 0.00230 2.07450 R7 2.83767 0.00038 0.00000 -0.00527 -0.00556 2.83211 R8 2.07915 -0.00104 0.00000 0.00113 0.00113 2.08028 R9 2.71170 -0.00130 0.00000 -0.02954 -0.03044 2.68125 R10 2.88297 -0.00053 0.00000 -0.00171 -0.00181 2.88117 R11 2.09100 -0.00009 0.00000 -0.00347 -0.00347 2.08753 R12 2.10029 0.00003 0.00000 0.00568 0.00568 2.10597 R13 2.88496 -0.00110 0.00000 -0.00361 -0.00324 2.88172 R14 2.09164 0.00002 0.00000 0.00172 0.00172 2.09336 R15 2.09899 0.00002 0.00000 0.00522 0.00522 2.10420 R16 2.08446 0.00003 0.00000 0.00554 0.00554 2.09000 R17 2.09091 0.00020 0.00000 -0.00385 -0.00385 2.08706 R18 2.04783 0.00005 0.00000 0.00198 0.00198 2.04982 R19 2.62384 -0.00186 0.00000 0.01618 0.01599 2.63983 R20 4.93244 0.00181 0.00000 0.02939 0.03019 4.96263 R21 2.04848 -0.00118 0.00000 -0.00478 -0.00478 2.04370 R22 4.64519 -0.00551 0.00000 -0.14468 -0.14313 4.50206 A1 2.12281 -0.00077 0.00000 -0.03266 -0.02712 2.09569 A2 2.05673 -0.00014 0.00000 0.02622 0.02033 2.07706 A3 1.35206 -0.00521 0.00000 -0.15478 -0.15227 1.19979 A4 2.10224 0.00085 0.00000 0.00436 0.00390 2.10615 A5 1.88434 0.00136 0.00000 0.11911 0.11633 2.00067 A6 2.12528 0.00144 0.00000 -0.01248 -0.01198 2.11331 A7 2.04193 -0.00038 0.00000 -0.00534 -0.00595 2.03598 A8 1.92530 -0.00070 0.00000 -0.00395 -0.00392 1.92137 A9 1.89812 0.00004 0.00000 0.01256 0.01036 1.90848 A10 2.12193 0.00037 0.00000 0.04527 0.04326 2.16519 A11 2.01160 -0.00030 0.00000 0.01871 0.01674 2.02834 A12 1.98173 -0.00018 0.00000 0.00142 -0.00273 1.97900 A13 1.92477 0.00002 0.00000 0.02026 0.02144 1.94621 A14 1.87277 0.00003 0.00000 -0.01660 -0.01542 1.85735 A15 1.91563 -0.00048 0.00000 0.00621 0.00733 1.92296 A16 1.90884 0.00068 0.00000 -0.01081 -0.00996 1.89889 A17 1.85531 -0.00003 0.00000 -0.00156 -0.00196 1.85336 A18 1.96106 0.00074 0.00000 0.04736 0.04392 2.00498 A19 1.92398 0.00014 0.00000 -0.00218 -0.00207 1.92191 A20 1.89166 -0.00062 0.00000 -0.02497 -0.02301 1.86865 A21 1.91909 -0.00089 0.00000 -0.01406 -0.01269 1.90640 A22 1.91041 0.00050 0.00000 -0.00829 -0.00780 1.90261 A23 1.85433 0.00010 0.00000 -0.00084 -0.00147 1.85285 A24 1.86537 -0.00331 0.00000 0.00911 0.00706 1.87243 A25 1.93745 0.00085 0.00000 -0.01525 -0.01387 1.92358 A26 1.92476 0.00123 0.00000 0.01132 0.01069 1.93545 A27 1.93780 0.00124 0.00000 -0.02420 -0.02365 1.91415 A28 1.92729 0.00069 0.00000 0.01703 0.01736 1.94465 A29 1.87196 -0.00062 0.00000 0.00219 0.00208 1.87404 A30 2.10553 0.00057 0.00000 0.00429 0.00534 2.11088 A31 2.04886 -0.00166 0.00000 0.00005 -0.00405 2.04481 A32 2.11790 0.00078 0.00000 -0.01345 -0.01229 2.10561 A33 2.27886 0.00361 0.00000 0.03259 0.03175 2.31061 A34 2.08664 -0.00109 0.00000 -0.00202 -0.00491 2.08173 A35 2.09686 -0.00012 0.00000 -0.00527 -0.00444 2.09242 A36 1.25447 -0.00671 0.00000 -0.02826 -0.03051 1.22396 A37 2.09863 0.00109 0.00000 0.00581 0.00734 2.10597 A38 2.02611 0.00111 0.00000 -0.06789 -0.06687 1.95924 A39 1.02532 0.00020 0.00000 0.01238 0.01037 1.03569 D1 1.84564 0.00027 0.00000 -0.09037 -0.09099 1.75465 D2 -0.60979 0.00001 0.00000 -0.05465 -0.05636 -0.66615 D3 -1.35259 -0.00091 0.00000 -0.13209 -0.13314 -1.48573 D4 2.47516 -0.00117 0.00000 -0.09636 -0.09851 2.37665 D5 -2.63038 -0.00109 0.00000 -0.03730 -0.03159 -2.66197 D6 1.19737 -0.00135 0.00000 -0.00157 0.00304 1.20041 D7 2.87436 0.00135 0.00000 0.14815 0.14868 3.02304 D8 -0.42320 -0.00083 0.00000 0.08215 0.08272 -0.34047 D9 -0.32318 0.00012 0.00000 0.10568 0.10523 -0.21795 D10 2.66245 -0.00205 0.00000 0.03968 0.03927 2.70172 D11 1.67337 0.00223 0.00000 0.10481 0.10791 1.78129 D12 -2.52387 0.00003 0.00000 0.02365 0.01869 -2.50518 D13 1.24223 0.00077 0.00000 -0.05339 -0.05385 1.18838 D14 -2.88283 0.00002 0.00000 -0.02859 -0.02932 -2.91215 D15 -0.86915 0.00001 0.00000 -0.02915 -0.02931 -0.89846 D16 -2.54533 0.00106 0.00000 -0.08723 -0.08692 -2.63225 D17 -0.38721 0.00030 0.00000 -0.06244 -0.06239 -0.44960 D18 1.62646 0.00030 0.00000 -0.06300 -0.06238 1.56409 D19 2.87251 -0.00092 0.00000 -0.20678 -0.20659 2.66592 D20 0.72537 -0.00040 0.00000 -0.22052 -0.22036 0.50501 D21 -1.29736 -0.00025 0.00000 -0.20406 -0.20464 -1.50200 D22 -1.01037 -0.00094 0.00000 -0.10647 -0.10472 -1.11508 D23 3.12568 -0.00042 0.00000 -0.12020 -0.11848 3.00719 D24 1.10295 -0.00027 0.00000 -0.10375 -0.10277 1.00018 D25 1.51001 0.00208 0.00000 -0.12298 -0.12472 1.38529 D26 -1.68076 -0.00055 0.00000 -0.15758 -0.15901 -1.83977 D27 2.67940 0.00149 0.00000 -0.06517 -0.06646 2.61293 D28 -2.41678 0.00222 0.00000 -0.01801 -0.01796 -2.43474 D29 0.67563 -0.00041 0.00000 -0.05260 -0.05225 0.62338 D30 -1.24739 0.00163 0.00000 0.03981 0.04030 -1.20709 D31 0.81973 -0.00009 0.00000 -0.00757 -0.00800 0.81173 D32 2.93525 -0.00018 0.00000 -0.04033 -0.04034 2.89491 D33 -1.27573 0.00037 0.00000 -0.03999 -0.03977 -1.31550 D34 -1.34336 0.00038 0.00000 -0.03991 -0.04000 -1.38337 D35 0.77216 0.00030 0.00000 -0.07267 -0.07234 0.69981 D36 2.84436 0.00085 0.00000 -0.07234 -0.07177 2.77259 D37 2.91073 0.00030 0.00000 -0.03536 -0.03606 2.87468 D38 -1.25693 0.00022 0.00000 -0.06812 -0.06840 -1.32533 D39 0.81528 0.00077 0.00000 -0.06778 -0.06783 0.74745 D40 -0.94271 -0.00042 0.00000 0.09045 0.09235 -0.85035 D41 -3.05801 -0.00010 0.00000 0.11754 0.11843 -2.93957 D42 1.15113 -0.00056 0.00000 0.11925 0.11999 1.27112 D43 1.20718 -0.00037 0.00000 0.11068 0.11158 1.31876 D44 -0.90812 -0.00005 0.00000 0.13777 0.13766 -0.77046 D45 -2.98217 -0.00050 0.00000 0.13948 0.13922 -2.84295 D46 -3.04523 -0.00047 0.00000 0.09679 0.09827 -2.94696 D47 1.12266 -0.00014 0.00000 0.12388 0.12435 1.24701 D48 -0.95140 -0.00060 0.00000 0.12559 0.12591 -0.82549 D49 0.29270 -0.00051 0.00000 0.08251 0.08209 0.37479 D50 -2.79967 0.00216 0.00000 0.11746 0.11700 -2.68267 D51 -3.00603 -0.00272 0.00000 0.01770 0.01802 -2.98802 D52 0.18479 -0.00005 0.00000 0.05265 0.05292 0.23771 D53 -1.74353 -0.00185 0.00000 -0.02447 -0.02075 -1.76428 D54 2.52656 0.00102 0.00000 -0.01648 -0.01694 2.50962 Item Value Threshold Converged? Maximum Force 0.006707 0.000450 NO RMS Force 0.001468 0.000300 NO Maximum Displacement 0.407545 0.001800 NO RMS Displacement 0.108383 0.001200 NO Predicted change in Energy=-2.593088D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.173847 1.194347 -0.350969 2 6 0 0.105282 1.155551 0.590038 3 6 0 0.123262 -1.194071 0.564530 4 6 0 -1.324346 1.231989 0.142085 5 6 0 -1.315394 -1.223891 0.145672 6 6 0 -1.782418 0.001412 -0.632770 7 1 0 1.719849 2.111530 -0.511946 8 1 0 -2.005082 1.423037 0.990850 9 1 0 -1.966993 -1.364175 1.030472 10 1 0 0.242031 1.731593 1.514482 11 1 0 0.250998 -1.801103 1.473946 12 1 0 -1.398900 2.123284 -0.522738 13 1 0 -1.452787 -2.129726 -0.487149 14 1 0 -2.885172 -0.008770 -0.716578 15 1 0 -1.373728 0.007331 -1.658777 16 6 0 1.575945 0.010974 -0.965365 17 1 0 2.309393 0.018676 -1.764492 18 6 0 1.214738 -1.185839 -0.341983 19 1 0 1.804074 -2.081447 -0.483990 20 3 0 1.807862 -0.021846 1.650279 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.424370 0.000000 3 C 2.765214 2.349830 0.000000 4 C 2.546662 1.500114 2.856536 0.000000 5 C 3.505831 2.806693 1.498687 2.455899 0.000000 6 C 3.200314 2.527985 2.548397 1.524647 1.524943 7 H 1.079470 2.176026 3.825558 3.235501 4.557433 8 H 3.458087 2.164679 3.400125 1.104673 2.862904 9 H 4.280104 3.292010 2.148302 2.818208 1.107759 10 H 2.153327 1.097780 3.078315 2.141638 3.610277 11 H 3.626939 3.089390 1.100837 3.668135 2.133324 12 H 2.740703 2.106499 3.808409 1.114430 3.414282 13 H 4.238775 3.792223 2.113151 3.422507 1.113497 14 H 4.249329 3.464924 3.478053 2.170935 2.164300 15 H 3.099921 2.926269 2.937250 2.178377 2.185256 16 C 1.392673 2.427382 2.429610 3.336017 3.334537 17 H 2.160952 3.419707 3.416763 4.279161 4.281563 18 C 2.380554 2.753481 1.418857 3.539373 2.576980 19 H 3.338518 3.810194 2.170705 4.599765 3.295901 20 Li 2.426127 2.325759 2.321818 3.695602 3.669262 6 7 8 9 10 6 C 0.000000 7 H 4.090608 0.000000 8 H 2.169501 4.075233 0.000000 9 H 2.159924 5.296450 2.787754 0.000000 10 H 3.420908 2.536672 2.327856 3.833776 0.000000 11 H 3.438328 4.627093 3.964639 2.303706 3.532940 12 H 2.159058 3.118789 1.774472 3.859736 2.645059 13 H 2.161391 5.296648 3.887368 1.775851 4.667838 14 H 1.105980 5.073831 2.395816 2.394234 4.217332 15 H 1.104424 3.913195 3.069748 3.076532 3.956429 16 C 3.374806 2.153749 4.317922 4.292646 3.299923 17 H 4.245469 2.509277 5.308373 5.292596 4.237893 18 C 3.236830 3.340159 4.353150 3.469705 3.592218 19 H 4.150104 4.193916 5.382028 4.126623 4.579644 20 Li 4.254758 3.038791 4.130505 4.054077 2.354743 11 12 13 14 15 11 H 0.000000 12 H 4.702098 0.000000 13 H 2.618544 4.253500 0.000000 14 H 4.224502 2.606191 2.569595 0.000000 15 H 3.965365 2.401766 2.438436 1.781140 0.000000 16 C 3.315019 3.675251 3.739586 4.468092 3.030083 17 H 4.246889 4.441032 4.516773 5.299281 3.684655 18 C 2.145913 4.220672 2.833317 4.281947 3.139706 19 H 2.514787 5.285859 3.257220 5.132164 3.980143 20 Li 2.370796 4.427969 4.432109 5.256115 4.590557 16 17 18 19 20 16 C 0.000000 17 H 1.084716 0.000000 18 C 1.396938 2.161633 0.000000 19 H 2.159164 2.511085 1.081479 0.000000 20 Li 2.626110 3.451642 2.382390 2.965986 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 -1.175135 -1.220749 -0.269861 2 6 0 -0.070916 -1.151866 0.627236 3 6 0 -0.133334 1.196601 0.577181 4 6 0 1.340948 -1.207636 0.123381 5 6 0 1.286742 1.247561 0.100891 6 6 0 1.745034 0.022021 -0.682353 7 1 0 -1.710052 -2.149425 -0.399018 8 1 0 2.058295 -1.376603 0.946283 9 1 0 1.970285 1.409739 0.957394 10 1 0 -0.160143 -1.719622 1.562551 11 1 0 -0.236027 1.811639 1.484387 12 1 0 1.405487 -2.105022 -0.534258 13 1 0 1.382105 2.148396 -0.546626 14 1 0 2.843208 0.051137 -0.810249 15 1 0 1.296069 -0.003061 -1.691092 16 6 0 -1.623143 -0.051963 -0.880406 17 1 0 -2.387504 -0.082081 -1.649467 18 6 0 -1.259636 1.158257 -0.284867 19 1 0 -1.870608 2.041394 -0.412850 20 3 0 -1.751491 0.006721 1.741910 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6327670 1.9319552 1.5194686 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 220.9110294836 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 pm6 TS berny.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999403 -0.000352 -0.010154 -0.033006 Ang= -3.96 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) = 0.110352845892 A.U. after 17 cycles NFock= 16 Conv=0.28D-08 -V/T= 1.0040 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 0.001785373 0.000695744 -0.001982234 2 6 -0.001806494 0.001866834 0.003258120 3 6 -0.001661657 -0.000067978 0.001165097 4 6 0.001187762 0.002420545 -0.003609315 5 6 -0.000858070 -0.003319021 -0.002047300 6 6 -0.003996216 -0.000742366 0.002845771 7 1 0.000943711 0.000900668 0.000085120 8 1 0.001148364 -0.001048128 0.001215384 9 1 0.000440729 0.000243014 0.000385266 10 1 -0.000995493 0.002670107 -0.000379921 11 1 -0.000686914 -0.001999139 -0.000391454 12 1 -0.002061316 0.000376520 0.000822328 13 1 -0.000672400 -0.000073473 0.000354864 14 1 0.000332244 0.000336313 -0.002725990 15 1 0.001838590 -0.000546254 0.000678742 16 6 0.003039461 0.002519994 -0.002528489 17 1 -0.001018785 0.000066697 -0.000975512 18 6 -0.002575168 -0.005616901 -0.001857521 19 1 0.000601643 0.000124253 -0.000110596 20 3 0.005014637 0.001192572 0.005797641 ------------------------------------------------------------------- Cartesian Forces: Max 0.005797641 RMS 0.002051270 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005806384 RMS 0.001537209 Search for a saddle point. Step number 10 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07250 -0.00212 0.00360 0.00755 0.01225 Eigenvalues --- 0.01310 0.01587 0.01685 0.01877 0.02296 Eigenvalues --- 0.02599 0.02982 0.03108 0.03173 0.03391 Eigenvalues --- 0.03596 0.03636 0.04795 0.05097 0.05591 Eigenvalues --- 0.06183 0.06665 0.07155 0.07376 0.07448 Eigenvalues --- 0.09439 0.09665 0.09796 0.10427 0.10755 Eigenvalues --- 0.12949 0.14302 0.14539 0.15208 0.17586 Eigenvalues --- 0.24608 0.25083 0.25492 0.25540 0.25567 Eigenvalues --- 0.26662 0.26791 0.26992 0.27518 0.27667 Eigenvalues --- 0.28383 0.32653 0.34847 0.36900 0.37978 Eigenvalues --- 0.40654 0.43456 0.47051 0.55326 Eigenvectors required to have negative eigenvalues: D5 D27 D1 D26 D11 1 -0.31303 0.29525 -0.28562 0.26777 -0.22990 D53 D25 D3 D22 D13 1 0.21528 0.21348 -0.18831 -0.18739 0.17150 RFO step: Lambda0=5.444012296D-05 Lambda=-2.98039504D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.10736226 RMS(Int)= 0.00758017 Iteration 2 RMS(Cart)= 0.00828257 RMS(Int)= 0.00126152 Iteration 3 RMS(Cart)= 0.00005870 RMS(Int)= 0.00126028 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00126028 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69167 0.00416 0.00000 0.02548 0.02566 2.71732 R2 2.03990 0.00123 0.00000 0.00941 0.00941 2.04931 R3 2.63177 0.00218 0.00000 -0.01672 -0.01748 2.61429 R4 4.58471 0.00363 0.00000 0.07981 0.07988 4.66460 R5 2.83480 0.00173 0.00000 0.00130 0.00136 2.83616 R6 2.07450 0.00096 0.00000 0.00480 0.00480 2.07930 R7 2.83211 0.00130 0.00000 0.01124 0.01114 2.84325 R8 2.08028 0.00070 0.00000 -0.00391 -0.00391 2.07637 R9 2.68125 0.00274 0.00000 -0.01733 -0.01750 2.66375 R10 2.88117 0.00361 0.00000 0.00518 0.00573 2.88690 R11 2.08753 0.00004 0.00000 0.00503 0.00503 2.09257 R12 2.10597 -0.00005 0.00000 -0.00549 -0.00549 2.10048 R13 2.88172 0.00211 0.00000 0.00032 0.00098 2.88271 R14 2.09336 0.00002 0.00000 -0.00211 -0.00211 2.09125 R15 2.10420 -0.00006 0.00000 -0.00139 -0.00139 2.10282 R16 2.09000 -0.00013 0.00000 -0.00588 -0.00588 2.08412 R17 2.08706 0.00005 0.00000 0.00736 0.00736 2.09442 R18 2.04982 0.00003 0.00000 -0.00104 -0.00104 2.04878 R19 2.63983 0.00500 0.00000 0.02989 0.02883 2.66866 R20 4.96263 -0.00049 0.00000 0.01062 0.01157 4.97420 R21 2.04370 0.00024 0.00000 -0.00414 -0.00414 2.03956 R22 4.50206 0.00581 0.00000 0.00872 0.00789 4.50996 A1 2.09569 -0.00003 0.00000 -0.01204 -0.01062 2.08507 A2 2.07706 0.00076 0.00000 0.01409 0.01174 2.08880 A3 1.19979 0.00456 0.00000 0.00343 0.00203 1.20181 A4 2.10615 -0.00060 0.00000 0.00064 0.00116 2.10731 A5 2.00067 -0.00110 0.00000 0.05152 0.05244 2.05311 A6 2.11331 -0.00056 0.00000 0.00477 0.00481 2.11811 A7 2.03598 0.00058 0.00000 -0.02345 -0.02458 2.01141 A8 1.92137 0.00007 0.00000 -0.02453 -0.02464 1.89673 A9 1.90848 -0.00032 0.00000 0.00389 0.00439 1.91287 A10 2.16519 -0.00027 0.00000 -0.01845 -0.01811 2.14708 A11 2.02834 0.00039 0.00000 0.02187 0.02181 2.05015 A12 1.97900 0.00017 0.00000 -0.00480 -0.00860 1.97041 A13 1.94621 -0.00093 0.00000 -0.02369 -0.02298 1.92322 A14 1.85735 0.00084 0.00000 0.03119 0.03267 1.89002 A15 1.92296 0.00039 0.00000 -0.00172 -0.00094 1.92202 A16 1.89889 -0.00036 0.00000 0.00632 0.00715 1.90604 A17 1.85336 -0.00012 0.00000 -0.00538 -0.00565 1.84771 A18 2.00498 -0.00104 0.00000 -0.01240 -0.01636 1.98862 A19 1.92191 -0.00020 0.00000 0.00328 0.00422 1.92612 A20 1.86865 0.00081 0.00000 -0.00295 -0.00138 1.86727 A21 1.90640 0.00068 0.00000 0.01134 0.01277 1.91917 A22 1.90261 0.00002 0.00000 0.00193 0.00264 1.90525 A23 1.85285 -0.00021 0.00000 -0.00075 -0.00128 1.85157 A24 1.87243 0.00375 0.00000 0.01218 0.00990 1.88233 A25 1.92358 -0.00024 0.00000 0.02086 0.02116 1.94474 A26 1.93545 -0.00172 0.00000 -0.01815 -0.01809 1.91737 A27 1.91415 -0.00046 0.00000 0.02659 0.02699 1.94114 A28 1.94465 -0.00177 0.00000 -0.02890 -0.02876 1.91589 A29 1.87404 0.00039 0.00000 -0.01153 -0.01144 1.86261 A30 2.11088 -0.00048 0.00000 0.00699 0.00782 2.11870 A31 2.04481 0.00099 0.00000 0.00292 0.00134 2.04614 A32 2.10561 -0.00010 0.00000 -0.00617 -0.00542 2.10018 A33 2.31061 -0.00250 0.00000 -0.02007 -0.01954 2.29108 A34 2.08173 0.00107 0.00000 -0.01677 -0.02072 2.06101 A35 2.09242 -0.00027 0.00000 0.02635 0.03075 2.12317 A36 1.22396 0.00542 0.00000 0.08858 0.08849 1.31245 A37 2.10597 -0.00073 0.00000 -0.01141 -0.01219 2.09379 A38 1.95924 -0.00092 0.00000 -0.11289 -0.11394 1.84530 A39 1.03569 0.00072 0.00000 -0.00748 -0.00834 1.02735 D1 1.75465 0.00085 0.00000 -0.06948 -0.06742 1.68723 D2 -0.66615 0.00068 0.00000 0.00404 0.00450 -0.66165 D3 -1.48573 0.00233 0.00000 -0.03853 -0.03633 -1.52206 D4 2.37665 0.00215 0.00000 0.03499 0.03559 2.41224 D5 -2.66197 0.00178 0.00000 -0.00433 -0.00272 -2.66469 D6 1.20041 0.00161 0.00000 0.06919 0.06920 1.26961 D7 3.02304 -0.00168 0.00000 0.02997 0.02979 3.05283 D8 -0.34047 0.00032 0.00000 0.04784 0.04867 -0.29180 D9 -0.21795 -0.00017 0.00000 0.06038 0.06061 -0.15734 D10 2.70172 0.00183 0.00000 0.07824 0.07950 2.78122 D11 1.78129 -0.00208 0.00000 0.00645 0.00392 1.78521 D12 -2.50518 -0.00038 0.00000 -0.01722 -0.01828 -2.52345 D13 1.18838 -0.00055 0.00000 -0.15009 -0.15045 1.03794 D14 -2.91215 -0.00064 0.00000 -0.17523 -0.17603 -3.08818 D15 -0.89846 -0.00077 0.00000 -0.17582 -0.17626 -1.07472 D16 -2.63225 -0.00017 0.00000 -0.21989 -0.21921 -2.85146 D17 -0.44960 -0.00026 0.00000 -0.24503 -0.24480 -0.69440 D18 1.56409 -0.00039 0.00000 -0.24563 -0.24502 1.31906 D19 2.66592 0.00040 0.00000 -0.15843 -0.15872 2.50720 D20 0.50501 0.00044 0.00000 -0.16687 -0.16678 0.33823 D21 -1.50200 0.00035 0.00000 -0.16604 -0.16666 -1.66866 D22 -1.11508 0.00023 0.00000 -0.13775 -0.13692 -1.25200 D23 3.00719 0.00027 0.00000 -0.14619 -0.14497 2.86222 D24 1.00018 0.00018 0.00000 -0.14536 -0.14486 0.85532 D25 1.38529 -0.00049 0.00000 -0.05242 -0.05306 1.33223 D26 -1.83977 0.00040 0.00000 -0.07795 -0.07930 -1.91908 D27 2.61293 -0.00128 0.00000 0.01630 0.01312 2.62605 D28 -2.43474 -0.00093 0.00000 -0.03758 -0.03680 -2.47154 D29 0.62338 -0.00003 0.00000 -0.06311 -0.06304 0.56035 D30 -1.20709 -0.00172 0.00000 0.03114 0.02938 -1.17771 D31 0.81173 -0.00067 0.00000 0.08994 0.08870 0.90044 D32 2.89491 0.00088 0.00000 0.14104 0.14062 3.03554 D33 -1.31550 0.00012 0.00000 0.12859 0.12827 -1.18723 D34 -1.38337 0.00012 0.00000 0.12651 0.12607 -1.25729 D35 0.69981 0.00167 0.00000 0.17761 0.17799 0.87781 D36 2.77259 0.00092 0.00000 0.16516 0.16564 2.93823 D37 2.87468 0.00025 0.00000 0.13030 0.12929 3.00397 D38 -1.32533 0.00180 0.00000 0.18140 0.18121 -1.14412 D39 0.74745 0.00105 0.00000 0.16895 0.16886 0.91631 D40 -0.85035 0.00103 0.00000 0.06233 0.06348 -0.78687 D41 -2.93957 -0.00063 0.00000 0.01514 0.01539 -2.92419 D42 1.27112 0.00028 0.00000 0.03036 0.03061 1.30172 D43 1.31876 0.00053 0.00000 0.06658 0.06706 1.38582 D44 -0.77046 -0.00113 0.00000 0.01940 0.01897 -0.75149 D45 -2.84295 -0.00021 0.00000 0.03461 0.03419 -2.80877 D46 -2.94696 0.00067 0.00000 0.07298 0.07412 -2.87284 D47 1.24701 -0.00099 0.00000 0.02579 0.02602 1.27303 D48 -0.82549 -0.00008 0.00000 0.04101 0.04124 -0.78424 D49 0.37479 -0.00004 0.00000 0.06927 0.06823 0.44302 D50 -2.68267 -0.00097 0.00000 0.09316 0.09190 -2.59077 D51 -2.98802 0.00190 0.00000 0.08884 0.08868 -2.89934 D52 0.23771 0.00097 0.00000 0.11273 0.11234 0.35005 D53 -1.76428 0.00079 0.00000 0.06220 0.06281 -1.70147 D54 2.50962 -0.00064 0.00000 -0.01522 -0.01012 2.49950 Item Value Threshold Converged? Maximum Force 0.005806 0.000450 NO RMS Force 0.001537 0.000300 NO Maximum Displacement 0.370884 0.001800 NO RMS Displacement 0.110188 0.001200 NO Predicted change in Energy=-2.540328D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.148691 1.156457 -0.418029 2 6 0 0.125103 1.170570 0.591802 3 6 0 0.088514 -1.189562 0.585110 4 6 0 -1.330053 1.223773 0.228226 5 6 0 -1.323611 -1.238707 0.068136 6 6 0 -1.771499 0.040689 -0.631566 7 1 0 1.635321 2.084471 -0.697327 8 1 0 -1.950787 1.282273 1.143356 9 1 0 -2.025091 -1.486688 0.887335 10 1 0 0.303819 1.858731 1.431560 11 1 0 0.151375 -1.733401 1.537778 12 1 0 -1.516689 2.168740 -0.326474 13 1 0 -1.377256 -2.086256 -0.650909 14 1 0 -2.862280 0.045763 -0.794314 15 1 0 -1.299507 0.105689 -1.632252 16 6 0 1.556871 -0.047876 -0.962847 17 1 0 2.266402 -0.085673 -1.781723 18 6 0 1.217058 -1.223941 -0.258794 19 1 0 1.869800 -2.082631 -0.296837 20 3 0 1.916282 0.036439 1.643369 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.437946 0.000000 3 C 2.762981 2.360425 0.000000 4 C 2.562488 1.500832 2.822036 0.000000 5 C 3.476412 2.859653 1.504584 2.467687 0.000000 6 C 3.133375 2.523956 2.540367 1.527679 1.525464 7 H 1.084448 2.185824 3.841425 3.223490 4.514944 8 H 3.472825 2.150816 3.252746 1.107338 2.811546 9 H 4.331637 3.430990 2.155679 2.874735 1.106642 10 H 2.151274 1.100318 3.170951 2.126199 3.755207 11 H 3.629200 3.054277 1.098767 3.557307 2.140129 12 H 2.852604 2.129567 3.832213 1.111525 3.435650 13 H 4.117016 3.795830 2.116668 3.425113 1.112763 14 H 4.178890 3.480081 3.483680 2.186554 2.182015 15 H 2.927819 2.847789 2.919070 2.170812 2.167787 16 C 1.383422 2.439571 2.419853 3.371954 3.283014 17 H 2.156809 3.434666 3.400539 4.323081 4.199959 18 C 2.386697 2.765785 1.409598 3.565988 2.561660 19 H 3.320598 3.796968 2.179078 4.631097 3.323144 20 Li 2.468400 2.366510 2.442074 3.735115 3.821552 6 7 8 9 10 6 C 0.000000 7 H 3.973385 0.000000 8 H 2.173482 4.109964 0.000000 9 H 2.168928 5.353778 2.781764 0.000000 10 H 3.445099 2.521114 2.344912 4.112400 0.000000 11 H 3.398660 4.666255 3.697153 2.284940 3.596934 12 H 2.164858 3.174870 1.770499 3.885095 2.549714 13 H 2.163261 5.145166 3.859444 1.773518 4.767139 14 H 1.102868 4.939043 2.472719 2.424301 4.273822 15 H 1.108320 3.660994 3.084237 3.067646 3.876952 16 C 3.345988 2.150246 4.302215 4.280632 3.307337 17 H 4.200413 2.506731 5.311501 5.244390 4.237644 18 C 3.266454 3.363457 4.275790 3.448794 3.632379 19 H 4.228426 4.192864 5.290900 4.114315 4.579737 20 Li 4.333021 3.122856 4.093451 4.292543 2.442468 11 12 13 14 15 11 H 0.000000 12 H 4.635146 0.000000 13 H 2.692874 4.269624 0.000000 14 H 4.205496 2.556662 2.602186 0.000000 15 H 3.941624 2.451205 2.402853 1.774258 0.000000 16 C 3.327092 3.842542 3.586279 4.423355 2.937785 17 H 4.267017 4.638093 4.307820 5.224522 3.574167 18 C 2.150093 4.357550 2.761848 4.305803 3.160285 19 H 2.537865 5.435379 3.266305 5.212497 4.076344 20 Li 2.501675 4.495807 4.540587 5.364424 4.590837 16 17 18 19 20 16 C 0.000000 17 H 1.084168 0.000000 18 C 1.412194 2.171656 0.000000 19 H 2.163728 2.519924 1.079290 0.000000 20 Li 2.632233 3.445105 2.386566 2.873503 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 -1.111110 -1.221488 -0.371994 2 6 0 -0.056560 -1.186696 0.604942 3 6 0 -0.143748 1.172107 0.612374 4 6 0 1.387074 -1.161675 0.195320 5 6 0 1.246698 1.297812 0.051453 6 6 0 1.738417 0.047077 -0.670291 7 1 0 -1.557158 -2.172418 -0.641807 8 1 0 2.038835 -1.191903 1.090022 9 1 0 1.959962 1.578339 0.849711 10 1 0 -0.172201 -1.887322 1.445447 11 1 0 -0.204623 1.707306 1.570051 12 1 0 1.605148 -2.092860 -0.371094 13 1 0 1.233005 2.150457 -0.663425 14 1 0 2.822236 0.100063 -0.867386 15 1 0 1.238858 -0.037801 -1.655994 16 6 0 -1.598884 -0.037641 -0.895864 17 1 0 -2.335127 -0.033212 -1.691694 18 6 0 -1.298836 1.151243 -0.195280 19 1 0 -1.996494 1.974650 -0.207162 20 3 0 -1.870247 -0.153245 1.719791 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6190206 1.9204873 1.5118094 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 220.7747543587 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 pm6 TS berny.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999828 -0.010896 0.005007 -0.014164 Ang= -2.13 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) = 0.109094846113 A.U. after 16 cycles NFock= 15 Conv=0.75D-08 -V/T= 1.0040 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 -0.003058404 0.000765719 -0.000603850 2 6 0.003928470 0.002756960 0.000243449 3 6 0.000066641 -0.004255396 -0.000125424 4 6 -0.000673350 -0.001467505 0.000322810 5 6 0.000111822 0.000690081 -0.000706282 6 6 -0.000162691 0.000879754 -0.000665239 7 1 0.000128201 -0.000795439 0.000981049 8 1 0.000230021 -0.000953519 -0.000066279 9 1 0.000449737 0.001009301 0.000379677 10 1 0.000398903 -0.001075631 -0.000205091 11 1 0.000693252 -0.000197470 0.000182115 12 1 -0.000102338 -0.000057765 0.000110315 13 1 -0.000698534 -0.000088201 0.000339290 14 1 0.000173659 0.000062987 -0.000058235 15 1 0.000721305 0.000286948 0.000392277 16 6 0.002484792 0.000475999 -0.000938943 17 1 -0.000758783 -0.000184064 -0.000531339 18 6 -0.000141928 0.001040909 0.001890898 19 1 -0.000536125 -0.000658347 0.000113796 20 3 -0.003254652 0.001764683 -0.001054995 ------------------------------------------------------------------- Cartesian Forces: Max 0.004255396 RMS 0.001239356 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003585985 RMS 0.000827916 Search for a saddle point. Step number 11 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07196 -0.00167 0.00293 0.00764 0.01225 Eigenvalues --- 0.01320 0.01620 0.01686 0.01930 0.02344 Eigenvalues --- 0.02624 0.02983 0.03124 0.03185 0.03390 Eigenvalues --- 0.03598 0.03648 0.04796 0.05115 0.05609 Eigenvalues --- 0.06194 0.06671 0.07160 0.07391 0.07462 Eigenvalues --- 0.09443 0.09655 0.09795 0.10433 0.10923 Eigenvalues --- 0.12966 0.14309 0.14564 0.15194 0.17568 Eigenvalues --- 0.24606 0.25083 0.25492 0.25540 0.25567 Eigenvalues --- 0.26663 0.26789 0.26984 0.27515 0.27673 Eigenvalues --- 0.28383 0.32659 0.34849 0.36891 0.37981 Eigenvalues --- 0.40652 0.43517 0.47038 0.55362 Eigenvectors required to have negative eigenvalues: D5 D1 D27 D26 D11 1 0.31538 0.28384 -0.28152 -0.27243 0.23558 D25 D53 D3 D22 D13 1 -0.21832 -0.20403 0.18755 0.18395 -0.17604 RFO step: Lambda0=1.438402143D-04 Lambda=-2.56065018D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.12609016 RMS(Int)= 0.00773765 Iteration 2 RMS(Cart)= 0.00942278 RMS(Int)= 0.00249143 Iteration 3 RMS(Cart)= 0.00004406 RMS(Int)= 0.00249127 Iteration 4 RMS(Cart)= 0.00000014 RMS(Int)= 0.00249127 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71732 -0.00234 0.00000 0.03492 0.03380 2.75112 R2 2.04931 -0.00088 0.00000 -0.00366 -0.00366 2.04565 R3 2.61429 0.00091 0.00000 -0.02595 -0.02662 2.58767 R4 4.66460 -0.00232 0.00000 0.01551 0.01477 4.67937 R5 2.83616 0.00028 0.00000 0.00300 0.00264 2.83880 R6 2.07930 -0.00076 0.00000 -0.00213 -0.00213 2.07717 R7 2.84325 -0.00039 0.00000 0.00639 0.00638 2.84963 R8 2.07637 0.00030 0.00000 0.00252 0.00252 2.07889 R9 2.66375 -0.00134 0.00000 -0.02046 -0.01946 2.64430 R10 2.88690 -0.00091 0.00000 0.00100 0.00240 2.88930 R11 2.09257 -0.00023 0.00000 -0.00181 -0.00181 2.09076 R12 2.10048 -0.00009 0.00000 -0.00311 -0.00311 2.09737 R13 2.88271 0.00019 0.00000 0.00611 0.00689 2.88959 R14 2.09125 -0.00023 0.00000 0.00092 0.00092 2.09217 R15 2.10282 -0.00012 0.00000 -0.00461 -0.00461 2.09821 R16 2.08412 -0.00016 0.00000 -0.00342 -0.00342 2.08069 R17 2.09442 -0.00003 0.00000 -0.00016 -0.00016 2.09426 R18 2.04878 -0.00009 0.00000 -0.00217 -0.00217 2.04661 R19 2.66866 0.00175 0.00000 0.02478 0.02440 2.69306 R20 4.97420 0.00106 0.00000 0.03059 0.03221 5.00641 R21 2.03956 0.00020 0.00000 -0.00227 -0.00227 2.03729 R22 4.50996 -0.00025 0.00000 -0.04413 -0.04563 4.46432 A1 2.08507 0.00008 0.00000 -0.00365 0.00452 2.08958 A2 2.08880 -0.00053 0.00000 -0.01203 -0.02067 2.06812 A3 1.20181 -0.00359 0.00000 -0.13808 -0.14036 1.06146 A4 2.10731 0.00035 0.00000 0.01286 0.01244 2.11975 A5 2.05311 0.00082 0.00000 0.08855 0.08664 2.13975 A6 2.11811 -0.00003 0.00000 -0.03341 -0.03404 2.08407 A7 2.01141 -0.00004 0.00000 -0.00557 -0.00611 2.00530 A8 1.89673 0.00044 0.00000 -0.01506 -0.01501 1.88172 A9 1.91287 0.00072 0.00000 0.02006 0.01900 1.93187 A10 2.14708 0.00075 0.00000 0.01333 0.01452 2.16160 A11 2.05015 -0.00088 0.00000 0.00649 0.00532 2.05546 A12 1.97041 0.00075 0.00000 -0.04364 -0.05020 1.92020 A13 1.92322 0.00023 0.00000 0.00936 0.00927 1.93249 A14 1.89002 -0.00057 0.00000 0.01706 0.02093 1.91095 A15 1.92202 -0.00062 0.00000 0.00538 0.00848 1.93050 A16 1.90604 -0.00018 0.00000 0.00911 0.00964 1.91568 A17 1.84771 0.00036 0.00000 0.00624 0.00517 1.85287 A18 1.98862 -0.00009 0.00000 -0.01099 -0.01892 1.96970 A19 1.92612 -0.00029 0.00000 -0.00980 -0.00807 1.91805 A20 1.86727 0.00050 0.00000 0.01525 0.01830 1.88557 A21 1.91917 -0.00023 0.00000 -0.00650 -0.00322 1.91594 A22 1.90525 0.00003 0.00000 0.01086 0.01175 1.91701 A23 1.85157 0.00013 0.00000 0.00315 0.00219 1.85377 A24 1.88233 -0.00029 0.00000 -0.02657 -0.02670 1.85563 A25 1.94474 0.00011 0.00000 0.01211 0.01264 1.95738 A26 1.91737 -0.00024 0.00000 -0.00333 -0.00395 1.91341 A27 1.94114 -0.00031 0.00000 0.00534 0.00732 1.94846 A28 1.91589 0.00059 0.00000 0.00419 0.00207 1.91796 A29 1.86261 0.00015 0.00000 0.00876 0.00872 1.87133 A30 2.11870 0.00021 0.00000 0.02155 0.02343 2.14213 A31 2.04614 -0.00024 0.00000 -0.01467 -0.01801 2.02814 A32 2.10018 0.00002 0.00000 -0.00083 0.00044 2.10062 A33 2.29108 0.00228 0.00000 0.05629 0.05650 2.34757 A34 2.06101 0.00044 0.00000 -0.01963 -0.02599 2.03501 A35 2.12317 -0.00108 0.00000 0.01731 0.02008 2.14325 A36 1.31245 -0.00176 0.00000 0.03936 0.03689 1.34934 A37 2.09379 0.00066 0.00000 0.01069 0.01091 2.10470 A38 1.84530 0.00183 0.00000 0.00536 0.00535 1.85066 A39 1.02735 0.00082 0.00000 -0.00213 -0.00334 1.02400 D1 1.68723 0.00107 0.00000 -0.12453 -0.12192 1.56531 D2 -0.66165 0.00040 0.00000 -0.04905 -0.04978 -0.71143 D3 -1.52206 -0.00066 0.00000 -0.17141 -0.16734 -1.68940 D4 2.41224 -0.00133 0.00000 -0.09594 -0.09520 2.31704 D5 -2.66469 0.00036 0.00000 -0.08380 -0.07990 -2.74460 D6 1.26961 -0.00031 0.00000 -0.00832 -0.00777 1.26184 D7 3.05283 0.00135 0.00000 0.09635 0.09422 -3.13613 D8 -0.29180 0.00129 0.00000 0.12946 0.12966 -0.16213 D9 -0.15734 -0.00041 0.00000 0.04818 0.04764 -0.10970 D10 2.78122 -0.00047 0.00000 0.08129 0.08308 2.86430 D11 1.78521 0.00136 0.00000 0.04904 0.04560 1.83081 D12 -2.52345 -0.00016 0.00000 -0.02838 -0.03561 -2.55906 D13 1.03794 -0.00042 0.00000 -0.13842 -0.14189 0.89604 D14 -3.08818 -0.00051 0.00000 -0.15589 -0.15962 3.03538 D15 -1.07472 -0.00027 0.00000 -0.13376 -0.13597 -1.21070 D16 -2.85146 0.00004 0.00000 -0.20512 -0.20519 -3.05665 D17 -0.69440 -0.00005 0.00000 -0.22259 -0.22292 -0.91732 D18 1.31906 0.00018 0.00000 -0.20046 -0.19927 1.11979 D19 2.50720 -0.00037 0.00000 -0.17685 -0.17622 2.33098 D20 0.33823 0.00023 0.00000 -0.15222 -0.15208 0.18616 D21 -1.66866 -0.00005 0.00000 -0.15936 -0.16061 -1.82927 D22 -1.25200 0.00024 0.00000 -0.11129 -0.10779 -1.35979 D23 2.86222 0.00084 0.00000 -0.08666 -0.08365 2.77857 D24 0.85532 0.00056 0.00000 -0.09380 -0.09217 0.76315 D25 1.33223 -0.00104 0.00000 -0.13150 -0.13364 1.19859 D26 -1.91908 -0.00076 0.00000 -0.04318 -0.04639 -1.96547 D27 2.62605 -0.00207 0.00000 -0.06955 -0.07207 2.55399 D28 -2.47154 0.00019 0.00000 -0.05661 -0.05609 -2.52763 D29 0.56035 0.00047 0.00000 0.03172 0.03115 0.59150 D30 -1.17771 -0.00085 0.00000 0.00535 0.00548 -1.17223 D31 0.90044 0.00098 0.00000 0.11701 0.11289 1.01332 D32 3.03554 0.00048 0.00000 0.11353 0.11194 -3.13570 D33 -1.18723 0.00058 0.00000 0.12976 0.12815 -1.05907 D34 -1.25729 0.00060 0.00000 0.13224 0.13010 -1.12719 D35 0.87781 0.00009 0.00000 0.12876 0.12916 1.00697 D36 2.93823 0.00020 0.00000 0.14499 0.14537 3.08360 D37 3.00397 0.00063 0.00000 0.11644 0.11325 3.11721 D38 -1.14412 0.00012 0.00000 0.11296 0.11230 -1.03181 D39 0.91631 0.00022 0.00000 0.12919 0.12851 1.04482 D40 -0.78687 0.00023 0.00000 0.03257 0.03403 -0.75285 D41 -2.92419 0.00048 0.00000 0.03182 0.03154 -2.89264 D42 1.30172 0.00011 0.00000 0.01509 0.01484 1.31656 D43 1.38582 -0.00040 0.00000 0.00628 0.00732 1.39315 D44 -0.75149 -0.00015 0.00000 0.00554 0.00484 -0.74665 D45 -2.80877 -0.00052 0.00000 -0.01120 -0.01186 -2.82063 D46 -2.87284 -0.00036 0.00000 0.01263 0.01491 -2.85793 D47 1.27303 -0.00011 0.00000 0.01189 0.01243 1.28546 D48 -0.78424 -0.00048 0.00000 -0.00484 -0.00428 -0.78852 D49 0.44302 0.00042 0.00000 0.08754 0.08334 0.52636 D50 -2.59077 0.00026 0.00000 0.00028 -0.00253 -2.59330 D51 -2.89934 0.00039 0.00000 0.12304 0.12077 -2.77857 D52 0.35005 0.00023 0.00000 0.03578 0.03491 0.38495 D53 -1.70147 -0.00184 0.00000 0.03045 0.03604 -1.66543 D54 2.49950 -0.00014 0.00000 0.00620 0.00875 2.50825 Item Value Threshold Converged? Maximum Force 0.003586 0.000450 NO RMS Force 0.000828 0.000300 NO Maximum Displacement 0.487337 0.001800 NO RMS Displacement 0.128728 0.001200 NO Predicted change in Energy=-1.902102D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.078221 1.096460 -0.537425 2 6 0 0.161538 1.120465 0.593311 3 6 0 0.065671 -1.177386 0.592504 4 6 0 -1.317907 1.190176 0.342175 5 6 0 -1.310196 -1.229898 -0.022452 6 6 0 -1.732870 0.100432 -0.646743 7 1 0 1.454055 2.026860 -0.943545 8 1 0 -1.880900 1.091325 1.289457 9 1 0 -2.051865 -1.538588 0.739372 10 1 0 0.405662 1.857565 1.371324 11 1 0 0.061592 -1.633523 1.593577 12 1 0 -1.577155 2.188123 -0.068587 13 1 0 -1.310738 -2.026235 -0.796188 14 1 0 -2.812645 0.123532 -0.860930 15 1 0 -1.204215 0.250146 -1.609184 16 6 0 1.546788 -0.114256 -0.972963 17 1 0 2.234516 -0.211544 -1.803923 18 6 0 1.252483 -1.237228 -0.146376 19 1 0 1.933344 -2.071290 -0.091189 20 3 0 1.827080 0.193721 1.643384 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.455832 0.000000 3 C 2.733564 2.299851 0.000000 4 C 2.554194 1.502227 2.753598 0.000000 5 C 3.373674 2.840664 1.507959 2.447400 0.000000 6 C 2.984336 2.483341 2.530475 1.528952 1.529108 7 H 1.082510 2.203197 3.815003 3.168105 4.369893 8 H 3.477632 2.158013 3.069517 1.106380 2.726699 9 H 4.286156 3.462810 2.153137 2.853527 1.107131 10 H 2.162161 1.099189 3.151679 2.115478 3.797263 11 H 3.609365 2.931718 1.100103 3.382647 2.157838 12 H 2.909048 2.145006 3.802968 1.109879 3.428740 13 H 3.940217 3.741661 2.131552 3.411924 1.110325 14 H 4.023691 3.457522 3.477005 2.195321 2.189103 15 H 2.659781 2.733811 2.915114 2.168959 2.172436 16 C 1.369336 2.428305 2.403048 3.411393 3.210994 17 H 2.156828 3.437763 3.373366 4.380669 4.095811 18 C 2.372633 2.701114 1.399303 3.569016 2.565685 19 H 3.311345 3.714181 2.180528 4.625538 3.351600 20 Li 2.476217 2.176129 2.467153 3.546408 3.826774 6 7 8 9 10 6 C 0.000000 7 H 3.735734 0.000000 8 H 2.180058 4.121098 0.000000 9 H 2.170129 5.275994 2.692261 0.000000 10 H 3.425410 2.546843 2.412922 4.239418 0.000000 11 H 3.353465 4.666299 3.360142 2.281530 3.515036 12 H 2.171857 3.159081 1.771866 3.842723 2.472686 13 H 2.173303 4.908500 3.793967 1.773419 4.767394 14 H 1.101055 4.672709 2.535535 2.429485 4.283378 15 H 1.108234 3.265913 3.093155 3.071449 3.749524 16 C 3.302827 2.143325 4.280305 4.232153 3.268934 17 H 4.144460 2.521868 5.310660 5.157757 4.208100 18 C 3.309387 3.366063 4.159551 3.434252 3.549404 19 H 4.297226 4.213201 5.143615 4.105545 4.461912 20 Li 4.233985 3.192452 3.831458 4.343311 2.205181 11 12 13 14 15 11 H 0.000000 12 H 4.478086 0.000000 13 H 2.783612 4.284997 0.000000 14 H 4.168103 2.533136 2.623245 0.000000 15 H 3.925322 2.503653 2.419550 1.778472 0.000000 16 C 3.331833 3.984703 3.442727 4.367350 2.847031 17 H 4.276287 4.826864 4.108218 5.145420 3.475047 18 C 2.145393 4.443639 2.759510 4.345978 3.222958 19 H 2.556078 5.519666 3.320109 5.285278 4.187798 20 Li 2.541308 4.300848 4.552540 5.272908 4.446474 16 17 18 19 20 16 C 0.000000 17 H 1.083018 0.000000 18 C 1.425106 2.182631 0.000000 19 H 2.181040 2.546138 1.078089 0.000000 20 Li 2.649279 3.494877 2.362417 2.854874 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 -0.992212 -1.207606 -0.502227 2 6 0 -0.032473 -1.157152 0.591301 3 6 0 -0.172313 1.137984 0.637223 4 6 0 1.434844 -1.069460 0.281498 5 6 0 1.164694 1.343043 -0.029337 6 6 0 1.695405 0.074740 -0.698609 7 1 0 -1.287155 -2.164398 -0.913792 8 1 0 2.022984 -0.930016 1.208172 9 1 0 1.901380 1.712908 0.709739 10 1 0 -0.167926 -1.929264 1.361828 11 1 0 -0.174042 1.574166 1.647158 12 1 0 1.777838 -2.027866 -0.160820 13 1 0 1.052161 2.148878 -0.784843 14 1 0 2.762224 0.166920 -0.954973 15 1 0 1.145979 -0.111476 -1.642874 16 6 0 -1.599580 -0.044072 -0.892577 17 1 0 -2.327012 -0.003391 -1.693899 18 6 0 -1.388200 1.088323 -0.053574 19 1 0 -2.147995 1.846622 0.046279 20 3 0 -1.739808 -0.425964 1.725280 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6490410 1.9496287 1.5661606 Standard basis: VSTO-6G (5D, 7F) There are 47 symmetry adapted cartesian basis functions of A symmetry. There are 47 symmetry adapted basis functions of A symmetry. 47 basis functions, 282 primitive gaussians, 47 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 221.8086982831 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 pm6 TS berny.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999646 -0.010761 -0.004811 -0.023870 Ang= -3.05 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) = 0.110135747741 A.U. after 17 cycles NFock= 16 Conv=0.32D-08 -V/T= 1.0040 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 0.002453266 0.002337038 0.000129192 2 6 -0.009444557 0.009108759 -0.001912193 3 6 0.001503911 -0.005479224 0.001391329 4 6 -0.000071980 0.000205900 -0.001662829 5 6 -0.000453241 0.001687053 -0.000671443 6 6 -0.002155089 -0.000946208 0.001142307 7 1 -0.001221417 0.000381969 0.000004407 8 1 0.000123422 -0.000207123 -0.000306157 9 1 0.000058835 0.000432786 -0.000222821 10 1 -0.000096203 0.003047473 0.000223891 11 1 -0.000360780 -0.000232148 -0.000225681 12 1 -0.000055453 -0.000260258 0.000037679 13 1 0.000337349 0.000197094 0.000078786 14 1 0.000056435 -0.000132078 0.000092430 15 1 -0.000553888 -0.000090724 -0.000342994 16 6 0.003226784 -0.000011998 -0.003226779 17 1 -0.000875918 -0.000160418 -0.000680141 18 6 -0.000565682 -0.006274330 -0.002816026 19 1 -0.000132604 0.001300479 0.001543686 20 3 0.008226807 -0.004904043 0.007423358 ------------------------------------------------------------------- Cartesian Forces: Max 0.009444557 RMS 0.002791747 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012130819 RMS 0.002504593 Search for a saddle point. Step number 12 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07020 -0.00355 0.00274 0.00774 0.01234 Eigenvalues --- 0.01315 0.01658 0.01704 0.01964 0.02392 Eigenvalues --- 0.02617 0.02985 0.03124 0.03327 0.03425 Eigenvalues --- 0.03609 0.03894 0.04799 0.05085 0.05632 Eigenvalues --- 0.06231 0.06684 0.07165 0.07410 0.07515 Eigenvalues --- 0.09434 0.09658 0.09781 0.10431 0.11602 Eigenvalues --- 0.12950 0.14304 0.14462 0.15257 0.17567 Eigenvalues --- 0.24578 0.25062 0.25491 0.25538 0.25566 Eigenvalues --- 0.26666 0.26775 0.26983 0.27492 0.27665 Eigenvalues --- 0.28379 0.32629 0.34729 0.36771 0.37978 Eigenvalues --- 0.40595 0.43394 0.46994 0.55549 Eigenvectors required to have negative eigenvalues: D5 D27 D26 D1 D11 1 -0.32243 0.28106 0.27275 -0.26971 -0.26107 D25 D53 D13 D22 A6 1 0.23483 0.18917 0.17702 -0.17386 -0.17297 RFO step: Lambda0=4.781174599D-04 Lambda=-6.39805563D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.793 Iteration 1 RMS(Cart)= 0.07577582 RMS(Int)= 0.00450988 Iteration 2 RMS(Cart)= 0.00402588 RMS(Int)= 0.00140467 Iteration 3 RMS(Cart)= 0.00000936 RMS(Int)= 0.00140465 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00140465 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75112 0.00354 0.00000 0.01006 0.00957 2.76069 R2 2.04565 -0.00010 0.00000 0.00348 0.00348 2.04913 R3 2.58767 0.00627 0.00000 -0.00194 -0.00199 2.58568 R4 4.67937 0.01032 0.00000 0.12293 0.12512 4.80449 R5 2.83880 -0.00038 0.00000 -0.00119 -0.00128 2.83751 R6 2.07717 0.00218 0.00000 0.00381 0.00381 2.08097 R7 2.84963 0.00297 0.00000 0.00876 0.00871 2.85834 R8 2.07889 -0.00011 0.00000 -0.00948 -0.00948 2.06941 R9 2.64430 0.00197 0.00000 -0.00030 0.00009 2.64439 R10 2.88930 0.00160 0.00000 0.00103 0.00112 2.89042 R11 2.09076 -0.00031 0.00000 0.00251 0.00251 2.09326 R12 2.09737 -0.00024 0.00000 -0.00582 -0.00582 2.09155 R13 2.88959 0.00233 0.00000 -0.00092 -0.00131 2.88829 R14 2.09217 -0.00031 0.00000 -0.00200 -0.00200 2.09018 R15 2.09821 -0.00020 0.00000 -0.00081 -0.00081 2.09740 R16 2.08069 -0.00008 0.00000 -0.00262 -0.00262 2.07808 R17 2.09426 0.00002 0.00000 0.00082 0.00082 2.09508 R18 2.04661 -0.00002 0.00000 -0.00325 -0.00325 2.04335 R19 2.69306 0.00495 0.00000 0.02490 0.02402 2.71708 R20 5.00641 -0.00186 0.00000 -0.06072 -0.06105 4.94537 R21 2.03729 -0.00101 0.00000 -0.01148 -0.01148 2.02582 R22 4.46432 0.00342 0.00000 -0.07600 -0.07711 4.38721 A1 2.08958 -0.00356 0.00000 -0.02176 -0.02935 2.06023 A2 2.06812 0.00445 0.00000 0.03039 0.02995 2.09807 A3 1.06146 0.01213 0.00000 0.10409 0.10189 1.16335 A4 2.11975 -0.00043 0.00000 0.00557 0.00483 2.12458 A5 2.13975 -0.00045 0.00000 0.10420 0.10747 2.24722 A6 2.08407 0.00324 0.00000 0.00648 0.00560 2.08968 A7 2.00530 -0.00160 0.00000 -0.02656 -0.02648 1.97882 A8 1.88172 0.00044 0.00000 0.01334 0.01384 1.89556 A9 1.93187 -0.00024 0.00000 0.01205 0.01140 1.94327 A10 2.16160 0.00028 0.00000 -0.00634 -0.00623 2.15537 A11 2.05546 0.00050 0.00000 0.02564 0.02441 2.07987 A12 1.92020 -0.00039 0.00000 -0.00536 -0.00594 1.91427 A13 1.93249 -0.00117 0.00000 -0.01852 -0.01866 1.91384 A14 1.91095 0.00157 0.00000 0.02391 0.02406 1.93501 A15 1.93050 0.00026 0.00000 -0.01178 -0.01219 1.91831 A16 1.91568 -0.00024 0.00000 0.00849 0.00878 1.92446 A17 1.85287 0.00001 0.00000 0.00429 0.00440 1.85727 A18 1.96970 0.00339 0.00000 0.00721 0.00590 1.97560 A19 1.91805 -0.00069 0.00000 -0.00253 -0.00186 1.91619 A20 1.88557 -0.00144 0.00000 -0.00506 -0.00489 1.88068 A21 1.91594 -0.00058 0.00000 -0.00063 -0.00086 1.91509 A22 1.91701 -0.00149 0.00000 -0.00493 -0.00396 1.91305 A23 1.85377 0.00062 0.00000 0.00577 0.00560 1.85937 A24 1.85563 0.00437 0.00000 -0.00475 -0.00683 1.84880 A25 1.95738 -0.00170 0.00000 0.00275 0.00314 1.96052 A26 1.91341 -0.00070 0.00000 -0.00020 0.00054 1.91396 A27 1.94846 -0.00021 0.00000 0.00931 0.01005 1.95851 A28 1.91796 -0.00248 0.00000 -0.01156 -0.01107 1.90689 A29 1.87133 0.00059 0.00000 0.00391 0.00360 1.87493 A30 2.14213 -0.00050 0.00000 0.01109 0.01160 2.15373 A31 2.02814 0.00158 0.00000 -0.00495 -0.00680 2.02134 A32 2.10062 -0.00066 0.00000 0.00003 0.00054 2.10116 A33 2.34757 -0.00464 0.00000 -0.05539 -0.05550 2.29208 A34 2.03501 -0.00039 0.00000 -0.03627 -0.03725 1.99776 A35 2.14325 0.00061 0.00000 0.00501 0.00631 2.14956 A36 1.34934 0.00518 0.00000 0.10336 0.10566 1.45500 A37 2.10470 -0.00024 0.00000 0.03061 0.02972 2.13442 A38 1.85066 -0.00300 0.00000 -0.13591 -0.13495 1.71571 A39 1.02400 0.00119 0.00000 -0.00439 -0.00625 1.01775 D1 1.56531 0.00063 0.00000 -0.13570 -0.13437 1.43095 D2 -0.71143 -0.00178 0.00000 -0.13370 -0.13229 -0.84372 D3 -1.68940 0.00509 0.00000 0.00435 0.00454 -1.68485 D4 2.31704 0.00268 0.00000 0.00635 0.00662 2.32366 D5 -2.74460 0.00604 0.00000 0.03790 0.03671 -2.70789 D6 1.26184 0.00363 0.00000 0.03989 0.03878 1.30063 D7 -3.13613 -0.00505 0.00000 -0.02704 -0.02765 3.11940 D8 -0.16213 -0.00229 0.00000 0.01456 0.01355 -0.14858 D9 -0.10970 -0.00072 0.00000 0.11373 0.11427 0.00457 D10 2.86430 0.00205 0.00000 0.15533 0.15548 3.01978 D11 1.83081 -0.00044 0.00000 -0.02224 -0.02545 1.80535 D12 -2.55906 0.00121 0.00000 -0.03766 -0.03262 -2.59168 D13 0.89604 -0.00062 0.00000 -0.08738 -0.08681 0.80924 D14 3.03538 -0.00135 0.00000 -0.11841 -0.11807 2.91731 D15 -1.21070 -0.00108 0.00000 -0.10966 -0.10945 -1.32015 D16 -3.05665 0.00061 0.00000 -0.10666 -0.10633 3.12020 D17 -0.91732 -0.00012 0.00000 -0.13769 -0.13759 -1.05491 D18 1.11979 0.00015 0.00000 -0.12894 -0.12897 0.99082 D19 2.33098 0.00072 0.00000 -0.13544 -0.13630 2.19468 D20 0.18616 -0.00041 0.00000 -0.13784 -0.13797 0.04818 D21 -1.82927 0.00002 0.00000 -0.14054 -0.14092 -1.97019 D22 -1.35979 0.00188 0.00000 -0.06813 -0.06931 -1.42911 D23 2.77857 0.00074 0.00000 -0.07052 -0.07099 2.70758 D24 0.76315 0.00117 0.00000 -0.07323 -0.07394 0.68921 D25 1.19859 -0.00073 0.00000 -0.01873 -0.01717 1.18142 D26 -1.96547 -0.00158 0.00000 -0.05173 -0.05126 -2.01673 D27 2.55399 -0.00111 0.00000 0.04777 0.04386 2.59785 D28 -2.52763 0.00029 0.00000 0.04814 0.05002 -2.47761 D29 0.59150 -0.00056 0.00000 0.01514 0.01594 0.60744 D30 -1.17223 -0.00009 0.00000 0.11464 0.11106 -1.06118 D31 1.01332 -0.00289 0.00000 0.02575 0.02563 1.03895 D32 -3.13570 -0.00126 0.00000 0.03576 0.03540 -3.10031 D33 -1.05907 -0.00207 0.00000 0.04227 0.04227 -1.01681 D34 -1.12719 -0.00133 0.00000 0.06073 0.06078 -1.06641 D35 1.00697 0.00030 0.00000 0.07074 0.07054 1.07751 D36 3.08360 -0.00050 0.00000 0.07724 0.07741 -3.12217 D37 3.11721 -0.00134 0.00000 0.05735 0.05741 -3.10856 D38 -1.03181 0.00029 0.00000 0.06736 0.06718 -0.96464 D39 1.04482 -0.00052 0.00000 0.07387 0.07405 1.11887 D40 -0.75285 -0.00062 0.00000 0.02518 0.02486 -0.72798 D41 -2.89264 -0.00127 0.00000 0.01933 0.01947 -2.87318 D42 1.31656 -0.00026 0.00000 0.01610 0.01593 1.33249 D43 1.39315 0.00045 0.00000 0.02651 0.02597 1.41912 D44 -0.74665 -0.00020 0.00000 0.02065 0.02058 -0.72608 D45 -2.82063 0.00081 0.00000 0.01743 0.01704 -2.80359 D46 -2.85793 0.00000 0.00000 0.03027 0.02996 -2.82797 D47 1.28546 -0.00066 0.00000 0.02441 0.02456 1.31002 D48 -0.78852 0.00035 0.00000 0.02119 0.02102 -0.76750 D49 0.52636 -0.00304 0.00000 0.01511 0.01498 0.54134 D50 -2.59330 -0.00221 0.00000 0.04766 0.04904 -2.54426 D51 -2.77857 -0.00033 0.00000 0.05680 0.05602 -2.72256 D52 0.38495 0.00049 0.00000 0.08934 0.09008 0.47504 D53 -1.66543 0.00357 0.00000 0.10184 0.09686 -1.56857 D54 2.50825 0.00163 0.00000 0.06361 0.06568 2.57393 Item Value Threshold Converged? Maximum Force 0.012131 0.000450 NO RMS Force 0.002505 0.000300 NO Maximum Displacement 0.409301 0.001800 NO RMS Displacement 0.075775 0.001200 NO Predicted change in Energy=-4.124006D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.059663 1.066166 -0.531944 2 6 0 0.146959 1.135089 0.606666 3 6 0 0.053391 -1.166107 0.600838 4 6 0 -1.335089 1.186305 0.370963 5 6 0 -1.302094 -1.214614 -0.068616 6 6 0 -1.729456 0.128113 -0.660646 7 1 0 1.311213 1.990336 -1.040325 8 1 0 -1.870359 1.002729 1.323223 9 1 0 -2.063966 -1.563802 0.653201 10 1 0 0.414275 1.917294 1.334227 11 1 0 0.001618 -1.529847 1.632451 12 1 0 -1.645051 2.191503 0.026709 13 1 0 -1.255330 -1.978261 -0.872686 14 1 0 -2.802963 0.155235 -0.897546 15 1 0 -1.176442 0.303797 -1.605348 16 6 0 1.548769 -0.141341 -0.950158 17 1 0 2.210548 -0.254182 -1.797813 18 6 0 1.262879 -1.262319 -0.096348 19 1 0 1.950222 -2.075025 0.031260 20 3 0 2.043673 0.107787 1.607489 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.460895 0.000000 3 C 2.697929 2.303105 0.000000 4 C 2.562130 1.501547 2.741270 0.000000 5 C 3.315799 2.841982 1.512568 2.441051 0.000000 6 C 2.945453 2.478107 2.538680 1.529547 1.528416 7 H 1.084352 2.190779 3.773415 3.105014 4.247975 8 H 3.468530 2.144888 2.987726 1.107706 2.678946 9 H 4.251865 3.489178 2.155018 2.859022 1.106074 10 H 2.150242 1.101203 3.189900 2.126616 3.837022 11 H 3.541659 2.859238 1.095086 3.279576 2.166257 12 H 2.982274 2.159551 3.806294 1.106802 3.424666 13 H 3.839770 3.721269 2.131577 3.401103 1.109898 14 H 3.985391 3.453232 3.485665 2.197016 2.194589 15 H 2.594912 2.708402 2.922390 2.170206 2.164002 16 C 1.368284 2.453171 2.385769 3.438698 3.171191 17 H 2.161082 3.459767 3.352381 4.398878 4.031278 18 C 2.377579 2.736251 1.399352 3.600496 2.565566 19 H 3.313212 3.726618 2.179110 4.641653 3.365686 20 Li 2.542428 2.377923 2.568535 3.756092 3.968908 6 7 8 9 10 6 C 0.000000 7 H 3.585763 0.000000 8 H 2.172681 4.084620 0.000000 9 H 2.168102 5.185726 2.659604 0.000000 10 H 3.431658 2.539356 2.460915 4.327067 0.000000 11 H 3.317190 4.609822 3.164469 2.286203 3.484539 12 H 2.176502 3.149369 1.773385 3.830183 2.454713 13 H 2.169463 4.729165 3.753209 1.775951 4.778431 14 H 1.099670 4.507153 2.553393 2.430231 4.293750 15 H 1.108670 3.058119 3.089750 3.062134 3.711450 16 C 3.301997 2.146767 4.262346 4.200716 3.277724 17 H 4.118607 2.533861 5.289091 5.098435 4.213262 18 C 3.347507 3.387210 4.118592 3.423538 3.588400 19 H 4.344259 4.252503 5.073321 4.094126 4.471630 20 Li 4.402426 3.330376 4.025093 4.536251 2.450291 11 12 13 14 15 11 H 0.000000 12 H 4.374743 0.000000 13 H 2.838434 4.283425 0.000000 14 H 4.135948 2.518213 2.635829 0.000000 15 H 3.903001 2.539023 2.398083 1.780063 0.000000 16 C 3.315343 4.073932 3.353095 4.362144 2.837992 17 H 4.274740 4.916899 3.980027 5.110127 3.438035 18 C 2.156640 4.516645 2.730686 4.379777 3.268040 19 H 2.580328 5.579362 3.331973 5.331934 4.255973 20 Li 2.617720 4.521883 4.624531 5.455945 4.553008 16 17 18 19 20 16 C 0.000000 17 H 1.081296 0.000000 18 C 1.437817 2.193035 0.000000 19 H 2.205330 2.593983 1.072015 0.000000 20 Li 2.616975 3.428550 2.321614 2.694050 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 -0.898693 -1.222675 -0.534374 2 6 0 0.031182 -1.177640 0.591467 3 6 0 -0.227471 1.110322 0.642660 4 6 0 1.499911 -0.996218 0.337366 5 6 0 1.094333 1.380975 -0.041038 6 6 0 1.712391 0.133450 -0.671702 7 1 0 -1.014086 -2.162400 -1.062974 8 1 0 2.015442 -0.755098 1.287682 9 1 0 1.804993 1.825698 0.680476 10 1 0 -0.102507 -2.008169 1.302098 11 1 0 -0.215988 1.453689 1.682458 12 1 0 1.954267 -1.933964 -0.035733 13 1 0 0.919313 2.146930 -0.824974 14 1 0 2.773715 0.276251 -0.921651 15 1 0 1.178238 -0.102760 -1.614058 16 6 0 -1.572619 -0.094763 -0.916262 17 1 0 -2.256776 -0.064795 -1.753062 18 6 0 -1.448020 1.036646 -0.037794 19 1 0 -2.249253 1.731548 0.118260 20 3 0 -1.984479 -0.475840 1.639850 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6822086 1.9077958 1.5448705 Standard basis: VSTO-6G (5D, 7F) There are 47 symmetry adapted cartesian basis functions of A symmetry. There are 47 symmetry adapted basis functions of A symmetry. 47 basis functions, 282 primitive gaussians, 47 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 221.7430477362 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 pm6 TS berny.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999653 -0.002169 0.013274 -0.022642 Ang= -3.02 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) = 0.111017096526 A.U. after 16 cycles NFock= 15 Conv=0.93D-08 -V/T= 1.0040 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 -0.002393910 0.002541895 -0.004737036 2 6 0.004421816 -0.001523115 0.000363102 3 6 -0.003390231 0.005638293 0.004209726 4 6 0.000123160 -0.001343403 0.000656568 5 6 0.001484333 -0.002371946 -0.000891702 6 6 -0.000156799 0.000139895 0.000881668 7 1 0.003133674 -0.000247929 0.002332802 8 1 -0.000856829 0.001288393 -0.000133166 9 1 -0.000010303 0.000008478 -0.000015258 10 1 0.000332046 -0.004573208 0.001139369 11 1 0.000135708 -0.001705631 0.000010486 12 1 0.000874583 0.000200240 -0.000460438 13 1 -0.000248772 -0.000238762 -0.000013564 14 1 -0.000157590 -0.000654091 0.000317490 15 1 -0.001431908 0.000620990 -0.000854766 16 6 0.000508625 -0.003950431 0.002684301 17 1 -0.000393866 0.000142939 -0.000359015 18 6 0.003826623 0.004132167 0.000334592 19 1 -0.000056902 -0.000950553 -0.002096216 20 3 -0.005743459 0.002845780 -0.003368942 ------------------------------------------------------------------- Cartesian Forces: Max 0.005743459 RMS 0.002198945 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007053482 RMS 0.001597254 Search for a saddle point. Step number 13 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07095 -0.00134 0.00331 0.00861 0.01230 Eigenvalues --- 0.01356 0.01650 0.01752 0.01987 0.02426 Eigenvalues --- 0.02622 0.02983 0.03118 0.03348 0.03449 Eigenvalues --- 0.03618 0.04122 0.04795 0.05194 0.05734 Eigenvalues --- 0.06242 0.06700 0.07164 0.07413 0.07579 Eigenvalues --- 0.09422 0.09678 0.09760 0.10384 0.12349 Eigenvalues --- 0.13129 0.14268 0.14779 0.15588 0.18135 Eigenvalues --- 0.24606 0.25060 0.25492 0.25537 0.25566 Eigenvalues --- 0.26663 0.26767 0.27070 0.27487 0.27690 Eigenvalues --- 0.28396 0.32645 0.34682 0.36731 0.38088 Eigenvalues --- 0.40586 0.43458 0.46925 0.55744 Eigenvectors required to have negative eigenvalues: D5 D1 D27 D26 D11 1 -0.30749 -0.28485 0.26947 0.26459 -0.25773 D25 D53 D22 D13 A6 1 0.23307 0.18881 -0.18760 0.16926 -0.16689 RFO step: Lambda0=5.682448001D-05 Lambda=-3.51649899D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.920 Iteration 1 RMS(Cart)= 0.12856244 RMS(Int)= 0.01004754 Iteration 2 RMS(Cart)= 0.01152166 RMS(Int)= 0.00212555 Iteration 3 RMS(Cart)= 0.00009676 RMS(Int)= 0.00212410 Iteration 4 RMS(Cart)= 0.00000019 RMS(Int)= 0.00212410 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76069 -0.00002 0.00000 -0.02917 -0.03018 2.73051 R2 2.04913 -0.00058 0.00000 -0.00315 -0.00315 2.04598 R3 2.58568 -0.00026 0.00000 0.02685 0.02628 2.61197 R4 4.80449 -0.00545 0.00000 -0.11580 -0.11570 4.68879 R5 2.83751 0.00196 0.00000 0.00340 0.00336 2.84087 R6 2.08097 -0.00242 0.00000 -0.00124 -0.00124 2.07973 R7 2.85834 -0.00082 0.00000 -0.00731 -0.00752 2.85082 R8 2.06941 0.00057 0.00000 0.00403 0.00403 2.07344 R9 2.64439 0.00277 0.00000 0.02039 0.02129 2.66568 R10 2.89042 -0.00031 0.00000 -0.00521 -0.00383 2.88659 R11 2.09326 0.00009 0.00000 -0.00144 -0.00144 2.09182 R12 2.09155 0.00008 0.00000 0.00377 0.00377 2.09533 R13 2.88829 -0.00024 0.00000 -0.00271 -0.00229 2.88600 R14 2.09018 -0.00001 0.00000 0.00065 0.00065 2.09083 R15 2.09740 0.00016 0.00000 0.00101 0.00101 2.09841 R16 2.07808 0.00007 0.00000 0.00183 0.00183 2.07990 R17 2.09508 0.00011 0.00000 -0.00070 -0.00070 2.09438 R18 2.04335 0.00003 0.00000 0.00224 0.00224 2.04559 R19 2.71708 -0.00328 0.00000 -0.03245 -0.03406 2.68302 R20 4.94537 0.00136 0.00000 0.00767 0.01047 4.95583 R21 2.02582 0.00043 0.00000 0.00816 0.00816 2.03397 R22 4.38721 -0.00231 0.00000 0.10162 0.09880 4.48601 A1 2.06023 0.00308 0.00000 0.00987 0.01472 2.07496 A2 2.09807 -0.00403 0.00000 -0.00030 -0.00632 2.09175 A3 1.16335 -0.00705 0.00000 0.03415 0.03227 1.19562 A4 2.12458 0.00103 0.00000 -0.00833 -0.00843 2.11615 A5 2.24722 -0.00058 0.00000 -0.13485 -0.13392 2.11330 A6 2.08968 0.00131 0.00000 0.00839 0.00782 2.09750 A7 1.97882 -0.00020 0.00000 0.02681 0.02712 2.00594 A8 1.89556 -0.00044 0.00000 0.00353 0.00406 1.89962 A9 1.94327 -0.00036 0.00000 -0.01061 -0.01218 1.93109 A10 2.15537 0.00045 0.00000 -0.01349 -0.01288 2.14249 A11 2.07987 -0.00059 0.00000 -0.01776 -0.02000 2.05987 A12 1.91427 0.00097 0.00000 0.03319 0.02784 1.94211 A13 1.91384 0.00059 0.00000 0.00668 0.00670 1.92053 A14 1.93501 -0.00131 0.00000 -0.03052 -0.02741 1.90761 A15 1.91831 -0.00089 0.00000 -0.00352 -0.00147 1.91684 A16 1.92446 0.00069 0.00000 -0.00761 -0.00681 1.91765 A17 1.85727 -0.00010 0.00000 0.00066 -0.00008 1.85719 A18 1.97560 -0.00091 0.00000 0.00960 0.00232 1.97793 A19 1.91619 -0.00061 0.00000 0.00163 0.00355 1.91973 A20 1.88068 0.00128 0.00000 -0.00432 -0.00168 1.87899 A21 1.91509 0.00016 0.00000 -0.00379 -0.00129 1.91379 A22 1.91305 0.00036 0.00000 -0.00249 -0.00098 1.91207 A23 1.85937 -0.00021 0.00000 -0.00127 -0.00221 1.85715 A24 1.84880 -0.00297 0.00000 0.00666 0.00520 1.85400 A25 1.96052 0.00192 0.00000 -0.00880 -0.00800 1.95252 A26 1.91396 0.00010 0.00000 0.00371 0.00364 1.91759 A27 1.95851 -0.00005 0.00000 -0.00813 -0.00630 1.95221 A28 1.90689 0.00195 0.00000 0.00793 0.00687 1.91376 A29 1.87493 -0.00087 0.00000 -0.00070 -0.00089 1.87404 A30 2.15373 0.00016 0.00000 -0.02270 -0.02101 2.13272 A31 2.02134 -0.00044 0.00000 0.01601 0.01275 2.03408 A32 2.10116 0.00012 0.00000 0.00242 0.00361 2.10477 A33 2.29208 0.00330 0.00000 0.00593 0.00585 2.29793 A34 1.99776 0.00145 0.00000 0.05064 0.04417 2.04193 A35 2.14956 -0.00076 0.00000 -0.03464 -0.02955 2.12001 A36 1.45500 -0.00421 0.00000 -0.10309 -0.10173 1.35327 A37 2.13442 -0.00067 0.00000 -0.01604 -0.01476 2.11965 A38 1.71571 0.00257 0.00000 0.12650 0.12618 1.84189 A39 1.01775 0.00009 0.00000 0.00992 0.00761 1.02536 D1 1.43095 0.00128 0.00000 0.15283 0.15548 1.58642 D2 -0.84372 0.00082 0.00000 0.10858 0.10850 -0.73522 D3 -1.68485 -0.00201 0.00000 0.09939 0.10268 -1.58218 D4 2.32366 -0.00248 0.00000 0.05514 0.05570 2.37937 D5 -2.70789 -0.00241 0.00000 0.00880 0.01145 -2.69644 D6 1.30063 -0.00287 0.00000 -0.03545 -0.03552 1.26510 D7 3.11940 0.00202 0.00000 -0.05801 -0.05987 3.05953 D8 -0.14858 0.00056 0.00000 -0.09614 -0.09586 -0.24444 D9 0.00457 -0.00142 0.00000 -0.11374 -0.11430 -0.10972 D10 3.01978 -0.00288 0.00000 -0.15187 -0.15028 2.86949 D11 1.80535 -0.00002 0.00000 -0.02095 -0.02503 1.78032 D12 -2.59168 -0.00088 0.00000 0.04179 0.03734 -2.55434 D13 0.80924 0.00116 0.00000 0.16329 0.16100 0.97023 D14 2.91731 0.00104 0.00000 0.18401 0.18167 3.09898 D15 -1.32015 0.00050 0.00000 0.17067 0.16938 -1.15077 D16 3.12020 0.00166 0.00000 0.21579 0.21552 -2.94747 D17 -1.05491 0.00155 0.00000 0.23652 0.23619 -0.81872 D18 0.99082 0.00100 0.00000 0.22317 0.22390 1.21471 D19 2.19468 0.00010 0.00000 0.24223 0.24183 2.43651 D20 0.04818 0.00100 0.00000 0.23915 0.23920 0.28738 D21 -1.97019 0.00087 0.00000 0.24218 0.24089 -1.72930 D22 -1.42911 -0.00115 0.00000 0.14769 0.14930 -1.27980 D23 2.70758 -0.00026 0.00000 0.14461 0.14668 2.85426 D24 0.68921 -0.00039 0.00000 0.14765 0.14837 0.83758 D25 1.18142 0.00085 0.00000 0.11831 0.11755 1.29897 D26 -2.01673 0.00120 0.00000 0.11713 0.11446 -1.90227 D27 2.59785 0.00080 0.00000 0.03056 0.02492 2.62277 D28 -2.47761 -0.00041 0.00000 0.01879 0.02085 -2.45675 D29 0.60744 -0.00006 0.00000 0.01761 0.01776 0.62519 D30 -1.06118 -0.00045 0.00000 -0.06896 -0.07178 -1.13296 D31 1.03895 0.00100 0.00000 -0.06363 -0.06668 0.97228 D32 -3.10031 0.00010 0.00000 -0.07453 -0.07581 3.10707 D33 -1.01681 0.00030 0.00000 -0.07856 -0.07961 -1.09642 D34 -1.06641 0.00022 0.00000 -0.09066 -0.09220 -1.15861 D35 1.07751 -0.00069 0.00000 -0.10157 -0.10133 0.97618 D36 -3.12217 -0.00048 0.00000 -0.10560 -0.10514 3.05588 D37 -3.10856 0.00046 0.00000 -0.08483 -0.08721 3.08741 D38 -0.96464 -0.00044 0.00000 -0.09573 -0.09634 -1.06098 D39 1.11887 -0.00023 0.00000 -0.09976 -0.10015 1.01872 D40 -0.72798 0.00186 0.00000 -0.08884 -0.08759 -0.81557 D41 -2.87318 0.00151 0.00000 -0.07751 -0.07738 -2.95056 D42 1.33249 0.00134 0.00000 -0.07679 -0.07684 1.25565 D43 1.41912 0.00054 0.00000 -0.08277 -0.08230 1.33682 D44 -0.72608 0.00019 0.00000 -0.07144 -0.07209 -0.79817 D45 -2.80359 0.00002 0.00000 -0.07072 -0.07155 -2.87514 D46 -2.82797 0.00058 0.00000 -0.08795 -0.08629 -2.91426 D47 1.31002 0.00023 0.00000 -0.07661 -0.07608 1.23394 D48 -0.76750 0.00006 0.00000 -0.07590 -0.07554 -0.84304 D49 0.54134 0.00091 0.00000 -0.07759 -0.08136 0.45998 D50 -2.54426 0.00057 0.00000 -0.07572 -0.07773 -2.62199 D51 -2.72256 -0.00050 0.00000 -0.11648 -0.11867 -2.84122 D52 0.47504 -0.00084 0.00000 -0.11462 -0.11504 0.36000 D53 -1.56857 -0.00323 0.00000 -0.08627 -0.08540 -1.65397 D54 2.57393 -0.00193 0.00000 -0.03540 -0.03156 2.54236 Item Value Threshold Converged? Maximum Force 0.007053 0.000450 NO RMS Force 0.001597 0.000300 NO Maximum Displacement 0.496231 0.001800 NO RMS Displacement 0.133480 0.001200 NO Predicted change in Energy=-3.144101D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.114058 1.134117 -0.446645 2 6 0 0.125476 1.147807 0.607077 3 6 0 0.080827 -1.175575 0.598184 4 6 0 -1.338254 1.206133 0.269329 5 6 0 -1.319908 -1.226279 0.040315 6 6 0 -1.738038 0.063586 -0.662376 7 1 0 1.516038 2.075665 -0.798935 8 1 0 -1.943161 1.164534 1.195443 9 1 0 -2.040047 -1.460905 0.846857 10 1 0 0.329749 1.854434 1.425705 11 1 0 0.122512 -1.656885 1.583317 12 1 0 -1.565281 2.180052 -0.209602 13 1 0 -1.366210 -2.072319 -0.677413 14 1 0 -2.815183 0.076472 -0.888196 15 1 0 -1.196911 0.155761 -1.625189 16 6 0 1.552473 -0.070713 -0.963009 17 1 0 2.234669 -0.124682 -1.801735 18 6 0 1.229952 -1.235364 -0.217767 19 1 0 1.864824 -2.104412 -0.231334 20 3 0 1.974876 0.067432 1.621575 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.444926 0.000000 3 C 2.737501 2.323828 0.000000 4 C 2.555707 1.503324 2.791858 0.000000 5 C 3.425316 2.836660 1.508591 2.443239 0.000000 6 C 3.054018 2.501945 2.536296 1.527519 1.527206 7 H 1.082686 2.184366 3.818682 3.169268 4.432806 8 H 3.470442 2.150747 3.151088 1.106946 2.727408 9 H 4.284351 3.398876 2.154381 2.817648 1.106418 10 H 2.153994 1.100546 3.150826 2.130665 3.759184 11 H 3.590766 2.969739 1.097216 3.472359 2.155656 12 H 2.886005 2.142697 3.823927 1.108799 3.424290 13 H 4.060322 3.774156 2.127255 3.412528 1.110432 14 H 4.092983 3.468584 3.487667 2.190278 2.189781 15 H 2.772494 2.777746 2.889369 2.170820 2.167733 16 C 1.382193 2.446688 2.413252 3.391946 3.254622 17 H 2.162548 3.445330 3.391611 4.338912 4.152310 18 C 2.383329 2.753133 1.410617 3.576850 2.562903 19 H 3.331378 3.782220 2.175658 4.633582 3.314729 20 Li 2.481201 2.369957 2.485924 3.755268 3.876812 6 7 8 9 10 6 C 0.000000 7 H 3.828332 0.000000 8 H 2.169252 4.095579 0.000000 9 H 2.166348 5.278418 2.650250 0.000000 10 H 3.441360 2.530859 2.386441 4.116123 0.000000 11 H 3.385971 4.642087 3.518218 2.292912 3.520959 12 H 2.171239 3.138907 1.774323 3.820743 2.524162 13 H 2.168080 5.052513 3.783871 1.775185 4.766421 14 H 1.100637 4.771186 2.507160 2.444335 4.290208 15 H 1.108297 3.424737 3.087147 3.071725 3.811054 16 C 3.306944 2.152948 4.290013 4.256107 3.302605 17 H 4.137147 2.522611 5.300889 5.203242 4.238159 18 C 3.270154 3.373798 4.222004 3.446329 3.613616 19 H 4.226893 4.232831 5.217514 4.101782 4.557926 20 Li 4.359148 3.178428 4.090994 4.365273 2.436838 11 12 13 14 15 11 H 0.000000 12 H 4.559089 0.000000 13 H 2.738572 4.282655 0.000000 14 H 4.212239 2.539250 2.600241 0.000000 15 H 3.914214 2.497466 2.427196 1.779957 0.000000 16 C 3.323327 3.918412 3.550592 4.370776 2.837056 17 H 4.274042 4.720837 4.245435 5.135759 3.447544 18 C 2.155924 4.413441 2.766193 4.305055 3.131410 19 H 2.555169 5.488417 3.261840 5.204823 4.052830 20 Li 2.531005 4.510995 4.585492 5.407744 4.539770 16 17 18 19 20 16 C 0.000000 17 H 1.082481 0.000000 18 C 1.419794 2.179914 0.000000 19 H 2.183767 2.553874 1.076332 0.000000 20 Li 2.622515 3.438525 2.373894 2.856972 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 -1.037164 -1.231439 -0.412212 2 6 0 -0.021795 -1.170658 0.614015 3 6 0 -0.171993 1.148267 0.628169 4 6 0 1.431652 -1.103171 0.235967 5 6 0 1.203417 1.320897 0.032945 6 6 0 1.708183 0.076432 -0.694293 7 1 0 -1.368649 -2.200513 -0.763243 8 1 0 2.056643 -1.018467 1.145660 9 1 0 1.923692 1.608583 0.821996 10 1 0 -0.143223 -1.898564 1.430477 11 1 0 -0.226215 1.616362 1.619042 12 1 0 1.725884 -2.050674 -0.259108 13 1 0 1.158649 2.173640 -0.676905 14 1 0 2.775883 0.155839 -0.949466 15 1 0 1.149927 -0.053016 -1.642933 16 6 0 -1.589147 -0.063506 -0.903846 17 1 0 -2.296677 -0.060179 -1.723087 18 6 0 -1.344481 1.118015 -0.155539 19 1 0 -2.049980 1.930787 -0.142749 20 3 0 -1.925988 -0.257608 1.689693 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6434543 1.9205832 1.5300549 Standard basis: VSTO-6G (5D, 7F) There are 47 symmetry adapted cartesian basis functions of A symmetry. There are 47 symmetry adapted basis functions of A symmetry. 47 basis functions, 282 primitive gaussians, 47 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 221.2641791144 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 pm6 TS berny.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999434 0.009737 -0.006505 0.031535 Ang= 3.86 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) = 0.109032104637 A.U. after 17 cycles NFock= 16 Conv=0.33D-08 -V/T= 1.0040 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 0.001646921 -0.001066886 -0.004536384 2 6 0.001018556 -0.003087048 0.000851025 3 6 -0.001828620 0.004550498 0.000095946 4 6 0.000296657 -0.000702490 0.001059423 5 6 0.000429283 -0.001066313 0.000145193 6 6 0.000564933 0.000097385 0.000309062 7 1 0.001222014 -0.000583347 0.001037949 8 1 -0.000265498 0.000534830 0.000052161 9 1 -0.000069278 0.000089884 0.000100316 10 1 0.000261098 -0.002591549 0.000266682 11 1 0.000068797 -0.000370659 -0.000191274 12 1 0.000241395 0.000129631 -0.000053202 13 1 -0.000097100 -0.000243535 0.000108788 14 1 -0.000090212 -0.000377383 -0.000150481 15 1 -0.000345648 0.000332896 -0.000266547 16 6 -0.002117181 0.000580317 0.003167051 17 1 -0.000032221 0.000070561 -0.000104623 18 6 0.002072138 0.002288400 0.001597754 19 1 0.000192378 0.000268173 -0.000722121 20 3 -0.003168412 0.001146635 -0.002766720 ------------------------------------------------------------------- Cartesian Forces: Max 0.004550498 RMS 0.001418921 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004604036 RMS 0.001133114 Search for a saddle point. Step number 14 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 11 12 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07372 0.00061 0.00381 0.00827 0.01218 Eigenvalues --- 0.01366 0.01648 0.01849 0.02033 0.02448 Eigenvalues --- 0.02617 0.02985 0.03135 0.03354 0.03443 Eigenvalues --- 0.03624 0.04129 0.04814 0.05191 0.05807 Eigenvalues --- 0.06249 0.06705 0.07165 0.07415 0.07595 Eigenvalues --- 0.09452 0.09719 0.09798 0.10441 0.12535 Eigenvalues --- 0.13433 0.14322 0.14927 0.15768 0.18867 Eigenvalues --- 0.24657 0.25091 0.25492 0.25541 0.25567 Eigenvalues --- 0.26679 0.26785 0.27211 0.27515 0.27718 Eigenvalues --- 0.28418 0.32665 0.34833 0.36887 0.38126 Eigenvalues --- 0.40687 0.43589 0.47097 0.56114 Eigenvectors required to have negative eigenvalues: D5 D27 D1 D26 D11 1 -0.29590 0.28927 -0.27601 0.27041 -0.24994 D25 D53 D13 D22 A24 1 0.23742 0.20358 0.18186 -0.16629 -0.16454 RFO step: Lambda0=1.363361198D-04 Lambda=-8.35612965D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02196829 RMS(Int)= 0.00040314 Iteration 2 RMS(Cart)= 0.00041632 RMS(Int)= 0.00010242 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00010242 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.73051 0.00101 0.00000 -0.00208 -0.00203 2.72849 R2 2.04598 -0.00039 0.00000 -0.00176 -0.00176 2.04422 R3 2.61197 -0.00412 0.00000 -0.00398 -0.00396 2.60800 R4 4.68879 -0.00342 0.00000 -0.00985 -0.00966 4.67913 R5 2.84087 0.00032 0.00000 -0.00251 -0.00244 2.83843 R6 2.07973 -0.00142 0.00000 -0.00275 -0.00275 2.07698 R7 2.85082 -0.00111 0.00000 -0.00316 -0.00322 2.84760 R8 2.07344 -0.00001 0.00000 0.00318 0.00318 2.07662 R9 2.66568 0.00064 0.00000 0.00059 0.00053 2.66621 R10 2.88659 -0.00088 0.00000 -0.00008 -0.00010 2.88650 R11 2.09182 0.00017 0.00000 -0.00018 -0.00018 2.09164 R12 2.09533 0.00009 0.00000 0.00152 0.00152 2.09685 R13 2.88600 -0.00140 0.00000 -0.00111 -0.00116 2.88485 R14 2.09083 0.00010 0.00000 0.00143 0.00143 2.09226 R15 2.09841 0.00012 0.00000 -0.00052 -0.00052 2.09790 R16 2.07990 0.00011 0.00000 0.00023 0.00023 2.08013 R17 2.09438 0.00009 0.00000 0.00052 0.00052 2.09490 R18 2.04559 0.00006 0.00000 0.00183 0.00183 2.04742 R19 2.68302 -0.00255 0.00000 -0.00573 -0.00577 2.67725 R20 4.95583 0.00067 0.00000 0.00626 0.00614 4.96197 R21 2.03397 -0.00009 0.00000 0.00149 0.00149 2.03546 R22 4.48601 -0.00262 0.00000 -0.01457 -0.01457 4.47143 A1 2.07496 0.00180 0.00000 0.00855 0.00787 2.08283 A2 2.09175 -0.00227 0.00000 -0.01028 -0.01042 2.08133 A3 1.19562 -0.00460 0.00000 -0.01724 -0.01726 1.17836 A4 2.11615 0.00042 0.00000 0.00051 0.00016 2.11632 A5 2.11330 -0.00034 0.00000 -0.03815 -0.03797 2.07532 A6 2.09750 0.00050 0.00000 0.00879 0.00869 2.10619 A7 2.00594 0.00006 0.00000 0.00893 0.00871 2.01465 A8 1.89962 -0.00061 0.00000 0.00501 0.00478 1.90440 A9 1.93109 -0.00065 0.00000 -0.00910 -0.00914 1.92195 A10 2.14249 0.00070 0.00000 0.00874 0.00861 2.15110 A11 2.05987 -0.00047 0.00000 -0.01247 -0.01252 2.04735 A12 1.94211 0.00036 0.00000 -0.00242 -0.00239 1.93972 A13 1.92053 0.00038 0.00000 0.00492 0.00492 1.92545 A14 1.90761 -0.00073 0.00000 -0.00463 -0.00467 1.90294 A15 1.91684 -0.00025 0.00000 0.00543 0.00538 1.92222 A16 1.91765 0.00031 0.00000 -0.00060 -0.00059 1.91707 A17 1.85719 -0.00009 0.00000 -0.00275 -0.00274 1.85445 A18 1.97793 -0.00072 0.00000 -0.00449 -0.00467 1.97325 A19 1.91973 0.00001 0.00000 -0.00149 -0.00147 1.91827 A20 1.87899 0.00042 0.00000 0.00363 0.00370 1.88269 A21 1.91379 -0.00010 0.00000 -0.00247 -0.00245 1.91134 A22 1.91207 0.00058 0.00000 0.00594 0.00601 1.91807 A23 1.85715 -0.00014 0.00000 -0.00071 -0.00073 1.85643 A24 1.85400 -0.00280 0.00000 -0.00462 -0.00479 1.84921 A25 1.95252 0.00138 0.00000 0.00573 0.00580 1.95832 A26 1.91759 0.00041 0.00000 -0.00230 -0.00226 1.91533 A27 1.95221 0.00017 0.00000 -0.00049 -0.00044 1.95177 A28 1.91376 0.00153 0.00000 0.00501 0.00507 1.91883 A29 1.87404 -0.00062 0.00000 -0.00321 -0.00323 1.87081 A30 2.13272 0.00006 0.00000 -0.00377 -0.00376 2.12896 A31 2.03408 -0.00043 0.00000 0.00339 0.00331 2.03740 A32 2.10477 0.00019 0.00000 -0.00102 -0.00100 2.10377 A33 2.29793 0.00171 0.00000 0.01195 0.01193 2.30986 A34 2.04193 0.00016 0.00000 0.00776 0.00774 2.04968 A35 2.12001 0.00008 0.00000 0.00215 0.00222 2.12223 A36 1.35327 -0.00216 0.00000 -0.02041 -0.02041 1.33286 A37 2.11965 -0.00023 0.00000 -0.00973 -0.00978 2.10987 A38 1.84189 0.00065 0.00000 0.01668 0.01683 1.85871 A39 1.02536 -0.00082 0.00000 0.00207 0.00202 1.02737 D1 1.58642 0.00005 0.00000 0.05680 0.05692 1.64334 D2 -0.73522 0.00041 0.00000 0.02720 0.02727 -0.70795 D3 -1.58218 -0.00199 0.00000 0.00585 0.00586 -1.57631 D4 2.37937 -0.00163 0.00000 -0.02375 -0.02378 2.35558 D5 -2.69644 -0.00263 0.00000 0.00379 0.00372 -2.69273 D6 1.26510 -0.00227 0.00000 -0.02581 -0.02593 1.23917 D7 3.05953 0.00159 0.00000 -0.00028 -0.00032 3.05921 D8 -0.24444 0.00033 0.00000 -0.01006 -0.01014 -0.25458 D9 -0.10972 -0.00048 0.00000 -0.05234 -0.05226 -0.16199 D10 2.86949 -0.00173 0.00000 -0.06212 -0.06209 2.80741 D11 1.78032 -0.00045 0.00000 0.00406 0.00396 1.78428 D12 -2.55434 -0.00053 0.00000 0.01272 0.01298 -2.54136 D13 0.97023 0.00048 0.00000 0.01229 0.01236 0.98260 D14 3.09898 0.00066 0.00000 0.02092 0.02097 3.11995 D15 -1.15077 0.00034 0.00000 0.01772 0.01774 -1.13302 D16 -2.94747 0.00038 0.00000 0.04181 0.04186 -2.90561 D17 -0.81872 0.00056 0.00000 0.05044 0.05046 -0.76826 D18 1.21471 0.00025 0.00000 0.04724 0.04724 1.26195 D19 2.43651 -0.00009 0.00000 0.05420 0.05418 2.49069 D20 0.28738 0.00055 0.00000 0.06176 0.06177 0.34916 D21 -1.72930 0.00047 0.00000 0.06138 0.06136 -1.66794 D22 -1.27980 -0.00102 0.00000 0.02714 0.02712 -1.25268 D23 2.85426 -0.00038 0.00000 0.03470 0.03471 2.88897 D24 0.83758 -0.00046 0.00000 0.03432 0.03430 0.87188 D25 1.29897 0.00087 0.00000 0.00123 0.00126 1.30023 D26 -1.90227 0.00101 0.00000 0.00442 0.00442 -1.89785 D27 2.62277 0.00151 0.00000 -0.00312 -0.00332 2.61945 D28 -2.45675 -0.00014 0.00000 -0.02597 -0.02589 -2.48264 D29 0.62519 0.00000 0.00000 -0.02278 -0.02272 0.60247 D30 -1.13296 0.00050 0.00000 -0.03032 -0.03046 -1.16342 D31 0.97228 0.00101 0.00000 0.00926 0.00928 0.98156 D32 3.10707 0.00020 0.00000 0.00904 0.00903 3.11610 D33 -1.09642 0.00057 0.00000 0.00716 0.00718 -1.08924 D34 -1.15861 0.00045 0.00000 0.00093 0.00095 -1.15766 D35 0.97618 -0.00036 0.00000 0.00071 0.00070 0.97688 D36 3.05588 0.00001 0.00000 -0.00117 -0.00116 3.05472 D37 3.08741 0.00053 0.00000 0.00143 0.00146 3.08888 D38 -1.06098 -0.00028 0.00000 0.00122 0.00121 -1.05977 D39 1.01872 0.00009 0.00000 -0.00067 -0.00064 1.01807 D40 -0.81557 0.00060 0.00000 -0.02010 -0.02007 -0.83564 D41 -2.95056 0.00064 0.00000 -0.02382 -0.02379 -2.97435 D42 1.25565 0.00031 0.00000 -0.02280 -0.02281 1.23284 D43 1.33682 0.00002 0.00000 -0.02708 -0.02708 1.30974 D44 -0.79817 0.00007 0.00000 -0.03081 -0.03081 -0.82898 D45 -2.87514 -0.00027 0.00000 -0.02979 -0.02982 -2.90497 D46 -2.91426 0.00013 0.00000 -0.02594 -0.02592 -2.94018 D47 1.23394 0.00017 0.00000 -0.02967 -0.02964 1.20429 D48 -0.84304 -0.00016 0.00000 -0.02865 -0.02865 -0.87170 D49 0.45998 0.00122 0.00000 0.00055 0.00061 0.46059 D50 -2.62199 0.00107 0.00000 -0.00308 -0.00296 -2.62495 D51 -2.84122 -0.00003 0.00000 -0.00935 -0.00934 -2.85057 D52 0.36000 -0.00018 0.00000 -0.01297 -0.01292 0.34708 D53 -1.65397 -0.00152 0.00000 -0.02131 -0.02136 -1.67533 D54 2.54236 -0.00112 0.00000 -0.01798 -0.01787 2.52450 Item Value Threshold Converged? Maximum Force 0.004604 0.000450 NO RMS Force 0.001133 0.000300 NO Maximum Displacement 0.088149 0.001800 NO RMS Displacement 0.021953 0.001200 NO Predicted change in Energy=-3.685833D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.118567 1.145667 -0.453311 2 6 0 0.124522 1.148911 0.593865 3 6 0 0.082659 -1.172769 0.594333 4 6 0 -1.339102 1.204132 0.260918 5 6 0 -1.324103 -1.225579 0.056801 6 6 0 -1.737412 0.055316 -0.663598 7 1 0 1.562685 2.081375 -0.765399 8 1 0 -1.945211 1.175899 1.186636 9 1 0 -2.034792 -1.432562 0.880159 10 1 0 0.327921 1.825745 1.435606 11 1 0 0.136254 -1.686606 1.564217 12 1 0 -1.562732 2.175192 -0.227191 13 1 0 -1.390958 -2.088482 -0.638456 14 1 0 -2.812800 0.064056 -0.898407 15 1 0 -1.191535 0.141576 -1.624593 16 6 0 1.549636 -0.059181 -0.970209 17 1 0 2.236563 -0.111963 -1.806393 18 6 0 1.227605 -1.222578 -0.228618 19 1 0 1.865908 -2.089776 -0.255560 20 3 0 1.928785 0.070483 1.624799 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.443854 0.000000 3 C 2.746963 2.322058 0.000000 4 C 2.560015 1.502031 2.789665 0.000000 5 C 3.442333 2.832870 1.506887 2.438316 0.000000 6 C 3.064262 2.498792 2.530463 1.527469 1.526595 7 H 1.081753 2.187556 3.824761 3.200507 4.466038 8 H 3.475208 2.153114 3.159006 1.106851 2.725692 9 H 4.285916 3.377662 2.152391 2.796355 1.107176 10 H 2.157692 1.099092 3.123937 2.131961 3.733747 11 H 3.613465 2.996978 1.098898 3.497375 2.148835 12 H 2.881044 2.138741 3.819824 1.109603 3.420941 13 H 4.097770 3.781007 2.128344 3.413630 1.110160 14 H 4.101663 3.468667 3.484494 2.194446 2.189019 15 H 2.777890 2.769167 2.876579 2.169322 2.171123 16 C 1.380095 2.436548 2.416587 3.384737 3.267049 17 H 2.159254 3.436824 3.395305 4.334889 4.170129 18 C 2.381377 2.741757 1.410897 3.566027 2.567622 19 H 3.326517 3.773996 2.177888 4.624789 3.319725 20 Li 2.476088 2.341195 2.452695 3.718119 3.836622 6 7 8 9 10 6 C 0.000000 7 H 3.873747 0.000000 8 H 2.173075 4.115296 0.000000 9 H 2.164579 5.291262 2.627931 0.000000 10 H 3.436085 2.536614 2.377270 4.062942 0.000000 11 H 3.392356 4.653977 3.559353 2.290396 3.519927 12 H 2.171367 3.172806 1.773072 3.803282 2.541963 13 H 2.171758 5.111539 3.780786 1.775090 4.751574 14 H 1.100760 4.819972 2.517203 2.451216 4.291304 15 H 1.108573 3.476602 3.088828 3.076163 3.809198 16 C 3.303302 2.150371 4.288515 4.261239 3.291425 17 H 4.138410 2.519625 5.301325 5.215939 4.231806 18 C 3.257843 3.364003 4.221657 3.452059 3.587666 19 H 4.213292 4.213120 5.221991 4.115488 4.533956 20 Li 4.321804 3.144958 4.052378 4.303902 2.383171 11 12 13 14 15 11 H 0.000000 12 H 4.583577 0.000000 13 H 2.710286 4.286905 0.000000 14 H 4.222115 2.543638 2.592804 0.000000 15 H 3.908169 2.495218 2.446507 1.778162 0.000000 16 C 3.327083 3.902734 3.588206 4.364768 2.825339 17 H 4.272214 4.707398 4.292973 5.133371 3.442265 18 C 2.149565 4.396682 2.788303 4.292892 3.108359 19 H 2.542801 5.472324 3.279297 5.190622 4.025064 20 Li 2.510817 4.477762 4.561156 5.371148 4.505551 16 17 18 19 20 16 C 0.000000 17 H 1.083447 0.000000 18 C 1.416740 2.177346 0.000000 19 H 2.175792 2.540515 1.077121 0.000000 20 Li 2.625763 3.449795 2.366181 2.864686 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 -1.065732 -1.226873 -0.399384 2 6 0 -0.038172 -1.163916 0.612975 3 6 0 -0.152675 1.155309 0.619116 4 6 0 1.413483 -1.120159 0.229726 5 6 0 1.227949 1.303172 0.033691 6 6 0 1.701420 0.053566 -0.704417 7 1 0 -1.456372 -2.190144 -0.698881 8 1 0 2.047908 -1.051841 1.134135 9 1 0 1.951090 1.556955 0.832752 10 1 0 -0.166380 -1.853539 1.459134 11 1 0 -0.207222 1.663649 1.591840 12 1 0 1.684982 -2.073584 -0.268759 13 1 0 1.212537 2.169133 -0.660807 14 1 0 2.766211 0.117469 -0.976093 15 1 0 1.129742 -0.068562 -1.646332 16 6 0 -1.594501 -0.053422 -0.897458 17 1 0 -2.311875 -0.046419 -1.709360 18 6 0 -1.326098 1.128478 -0.163819 19 1 0 -2.021869 1.950723 -0.166137 20 3 0 -1.874265 -0.210257 1.708643 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6441787 1.9279664 1.5360429 Standard basis: VSTO-6G (5D, 7F) There are 47 symmetry adapted cartesian basis functions of A symmetry. There are 47 symmetry adapted basis functions of A symmetry. 47 basis functions, 282 primitive gaussians, 47 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 221.3489598380 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 pm6 TS berny.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999962 0.003334 -0.003149 0.007448 Ang= 1.00 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) = 0.108664757946 A.U. after 15 cycles NFock= 14 Conv=0.86D-08 -V/T= 1.0039 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 0.000596560 0.000973072 -0.000365908 2 6 0.000305555 -0.002032269 0.001588935 3 6 -0.000317513 0.001251708 0.000160242 4 6 0.000017458 0.000636682 -0.000277602 5 6 -0.000175232 -0.000502209 0.000117072 6 6 -0.000047452 -0.000044347 -0.000046032 7 1 -0.000033074 0.000013808 0.000030781 8 1 -0.000067970 0.000118299 -0.000097869 9 1 -0.000086866 -0.000111192 -0.000099464 10 1 -0.000036865 -0.000399918 -0.000133251 11 1 -0.000002984 0.000273815 0.000242129 12 1 0.000041129 0.000017389 -0.000022124 13 1 0.000095019 0.000002342 -0.000057992 14 1 -0.000028211 -0.000015409 0.000157432 15 1 -0.000246215 -0.000055995 -0.000156567 16 6 0.000227379 -0.000694870 -0.000020271 17 1 -0.000079471 -0.000071523 -0.000024845 18 6 0.000589849 0.000138149 -0.000258696 19 1 -0.000050535 -0.000072302 -0.000215424 20 3 -0.000700564 0.000574771 -0.000520546 ------------------------------------------------------------------- Cartesian Forces: Max 0.002032269 RMS 0.000470689 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001164559 RMS 0.000304436 Search for a saddle point. Step number 15 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 11 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07307 0.00090 0.00531 0.00812 0.01244 Eigenvalues --- 0.01360 0.01638 0.01878 0.02119 0.02464 Eigenvalues --- 0.02624 0.02986 0.03150 0.03337 0.03443 Eigenvalues --- 0.03616 0.04090 0.04814 0.05150 0.05790 Eigenvalues --- 0.06245 0.06702 0.07165 0.07416 0.07594 Eigenvalues --- 0.09457 0.09741 0.09804 0.10438 0.12438 Eigenvalues --- 0.13353 0.14334 0.14922 0.15667 0.18552 Eigenvalues --- 0.24647 0.25087 0.25492 0.25541 0.25567 Eigenvalues --- 0.26680 0.26786 0.27170 0.27512 0.27708 Eigenvalues --- 0.28413 0.32659 0.34841 0.36886 0.38120 Eigenvalues --- 0.40679 0.43564 0.47099 0.56066 Eigenvectors required to have negative eigenvalues: D5 D27 D26 D1 D11 1 -0.29925 0.29245 0.27650 -0.26026 -0.25069 D25 D53 D13 A24 A6 1 0.23343 0.20436 0.17859 -0.16935 -0.16094 RFO step: Lambda0=4.024124740D-05 Lambda=-1.08549414D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02724058 RMS(Int)= 0.00034242 Iteration 2 RMS(Cart)= 0.00043120 RMS(Int)= 0.00010485 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00010485 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72849 0.00078 0.00000 -0.00389 -0.00400 2.72449 R2 2.04422 -0.00001 0.00000 -0.00011 -0.00011 2.04411 R3 2.60800 0.00025 0.00000 0.00533 0.00531 2.61331 R4 4.67913 -0.00116 0.00000 -0.02815 -0.02807 4.65106 R5 2.83843 0.00044 0.00000 0.00093 0.00088 2.83931 R6 2.07698 -0.00036 0.00000 -0.00086 -0.00086 2.07612 R7 2.84760 0.00022 0.00000 -0.00246 -0.00242 2.84518 R8 2.07662 0.00009 0.00000 0.00142 0.00142 2.07804 R9 2.66621 0.00063 0.00000 0.00018 0.00028 2.66649 R10 2.88650 0.00001 0.00000 0.00016 0.00019 2.88669 R11 2.09164 -0.00005 0.00000 -0.00009 -0.00009 2.09156 R12 2.09685 0.00002 0.00000 0.00089 0.00089 2.09773 R13 2.88485 -0.00019 0.00000 0.00023 0.00022 2.88506 R14 2.09226 0.00000 0.00000 -0.00030 -0.00030 2.09196 R15 2.09790 0.00003 0.00000 0.00127 0.00127 2.09916 R16 2.08013 -0.00001 0.00000 0.00117 0.00117 2.08131 R17 2.09490 0.00001 0.00000 -0.00070 -0.00070 2.09420 R18 2.04742 -0.00003 0.00000 -0.00005 -0.00005 2.04737 R19 2.67725 -0.00053 0.00000 -0.00582 -0.00589 2.67137 R20 4.96197 0.00036 0.00000 0.01523 0.01531 4.97728 R21 2.03546 0.00003 0.00000 0.00254 0.00254 2.03801 R22 4.47143 -0.00029 0.00000 0.03051 0.03039 4.50182 A1 2.08283 0.00037 0.00000 0.00273 0.00282 2.08565 A2 2.08133 -0.00057 0.00000 -0.00150 -0.00168 2.07965 A3 1.17836 -0.00108 0.00000 -0.00575 -0.00588 1.17248 A4 2.11632 0.00018 0.00000 -0.00167 -0.00160 2.11472 A5 2.07532 0.00001 0.00000 -0.01764 -0.01752 2.05781 A6 2.10619 -0.00053 0.00000 -0.00285 -0.00288 2.10331 A7 2.01465 0.00016 0.00000 0.00300 0.00301 2.01766 A8 1.90440 0.00001 0.00000 -0.00353 -0.00346 1.90094 A9 1.92195 -0.00014 0.00000 -0.00232 -0.00230 1.91964 A10 2.15110 -0.00003 0.00000 0.00281 0.00291 2.15401 A11 2.04735 0.00006 0.00000 -0.00203 -0.00210 2.04525 A12 1.93972 0.00027 0.00000 0.01131 0.01099 1.95071 A13 1.92545 -0.00003 0.00000 -0.00030 -0.00029 1.92516 A14 1.90294 -0.00011 0.00000 -0.00555 -0.00537 1.89757 A15 1.92222 -0.00025 0.00000 -0.00272 -0.00262 1.91960 A16 1.91707 0.00011 0.00000 -0.00270 -0.00263 1.91443 A17 1.85445 0.00000 0.00000 -0.00068 -0.00074 1.85372 A18 1.97325 -0.00022 0.00000 0.00433 0.00396 1.97722 A19 1.91827 0.00011 0.00000 0.00256 0.00267 1.92093 A20 1.88269 0.00005 0.00000 -0.00403 -0.00392 1.87876 A21 1.91134 -0.00005 0.00000 0.00083 0.00089 1.91224 A22 1.91807 0.00017 0.00000 -0.00323 -0.00310 1.91497 A23 1.85643 -0.00005 0.00000 -0.00085 -0.00089 1.85553 A24 1.84921 -0.00084 0.00000 0.00784 0.00760 1.85681 A25 1.95832 0.00023 0.00000 -0.00593 -0.00586 1.95245 A26 1.91533 0.00032 0.00000 0.00264 0.00269 1.91802 A27 1.95177 0.00022 0.00000 -0.00448 -0.00431 1.94746 A28 1.91883 0.00027 0.00000 0.00097 0.00092 1.91975 A29 1.87081 -0.00018 0.00000 -0.00086 -0.00089 1.86991 A30 2.12896 0.00025 0.00000 -0.00289 -0.00280 2.12616 A31 2.03740 -0.00040 0.00000 0.00275 0.00258 2.03998 A32 2.10377 0.00012 0.00000 -0.00075 -0.00067 2.10310 A33 2.30986 0.00051 0.00000 0.01131 0.01130 2.32117 A34 2.04968 -0.00002 0.00000 0.01078 0.01050 2.06017 A35 2.12223 0.00008 0.00000 -0.00464 -0.00452 2.11771 A36 1.33286 -0.00060 0.00000 -0.02492 -0.02472 1.30814 A37 2.10987 -0.00006 0.00000 -0.00685 -0.00679 2.10309 A38 1.85871 0.00022 0.00000 0.01889 0.01884 1.87756 A39 1.02737 -0.00001 0.00000 0.00107 0.00092 1.02829 D1 1.64334 -0.00028 0.00000 0.02595 0.02609 1.66943 D2 -0.70795 0.00017 0.00000 0.03166 0.03168 -0.67627 D3 -1.57631 -0.00059 0.00000 0.01950 0.01967 -1.55665 D4 2.35558 -0.00014 0.00000 0.02521 0.02526 2.38084 D5 -2.69273 -0.00083 0.00000 0.00219 0.00231 -2.69042 D6 1.23917 -0.00038 0.00000 0.00790 0.00790 1.24707 D7 3.05921 0.00034 0.00000 -0.01090 -0.01096 3.04825 D8 -0.25458 0.00010 0.00000 -0.01674 -0.01673 -0.27131 D9 -0.16199 0.00003 0.00000 -0.01728 -0.01729 -0.17928 D10 2.80741 -0.00021 0.00000 -0.02311 -0.02306 2.78435 D11 1.78428 -0.00022 0.00000 0.00213 0.00187 1.78615 D12 -2.54136 -0.00025 0.00000 0.00676 0.00672 -2.53464 D13 0.98260 0.00049 0.00000 0.03981 0.03972 1.02232 D14 3.11995 0.00034 0.00000 0.04388 0.04375 -3.11948 D15 -1.13302 0.00026 0.00000 0.03964 0.03958 -1.09344 D16 -2.90561 0.00014 0.00000 0.03703 0.03705 -2.86856 D17 -0.76826 -0.00001 0.00000 0.04110 0.04108 -0.72718 D18 1.26195 -0.00009 0.00000 0.03686 0.03691 1.29887 D19 2.49069 -0.00014 0.00000 0.03393 0.03387 2.52456 D20 0.34916 0.00000 0.00000 0.02792 0.02791 0.37707 D21 -1.66794 -0.00003 0.00000 0.02982 0.02975 -1.63819 D22 -1.25268 -0.00031 0.00000 0.03046 0.03044 -1.22224 D23 2.88897 -0.00017 0.00000 0.02445 0.02448 2.91345 D24 0.87188 -0.00020 0.00000 0.02634 0.02632 0.89819 D25 1.30023 0.00041 0.00000 0.01370 0.01372 1.31394 D26 -1.89785 0.00038 0.00000 -0.00083 -0.00090 -1.89875 D27 2.61945 0.00048 0.00000 -0.00929 -0.00961 2.60984 D28 -2.48264 0.00017 0.00000 0.01007 0.01017 -2.47247 D29 0.60247 0.00013 0.00000 -0.00446 -0.00445 0.59802 D30 -1.16342 0.00024 0.00000 -0.01292 -0.01316 -1.17658 D31 0.98156 -0.00003 0.00000 -0.03055 -0.03071 0.95085 D32 3.11610 -0.00018 0.00000 -0.03440 -0.03451 3.08159 D33 -1.08924 -0.00004 0.00000 -0.03750 -0.03757 -1.12682 D34 -1.15766 0.00000 0.00000 -0.03599 -0.03605 -1.19371 D35 0.97688 -0.00015 0.00000 -0.03984 -0.03984 0.93704 D36 3.05472 -0.00001 0.00000 -0.04294 -0.04291 3.01181 D37 3.08888 0.00008 0.00000 -0.03195 -0.03207 3.05680 D38 -1.05977 -0.00007 0.00000 -0.03581 -0.03587 -1.09563 D39 1.01807 0.00007 0.00000 -0.03891 -0.03893 0.97914 D40 -0.83564 0.00003 0.00000 -0.00453 -0.00451 -0.84016 D41 -2.97435 0.00016 0.00000 0.00028 0.00029 -2.97407 D42 1.23284 0.00008 0.00000 0.00356 0.00353 1.23637 D43 1.30974 -0.00002 0.00000 0.00241 0.00239 1.31213 D44 -0.82898 0.00011 0.00000 0.00722 0.00719 -0.82178 D45 -2.90497 0.00003 0.00000 0.01050 0.01043 -2.89453 D46 -2.94018 -0.00001 0.00000 0.00000 0.00004 -2.94014 D47 1.20429 0.00013 0.00000 0.00481 0.00484 1.20914 D48 -0.87170 0.00004 0.00000 0.00809 0.00809 -0.86361 D49 0.46059 0.00024 0.00000 -0.01208 -0.01222 0.44837 D50 -2.62495 0.00027 0.00000 0.00227 0.00220 -2.62275 D51 -2.85057 0.00001 0.00000 -0.01806 -0.01813 -2.86870 D52 0.34708 0.00005 0.00000 -0.00370 -0.00371 0.34337 D53 -1.67533 -0.00009 0.00000 -0.02640 -0.02651 -1.70184 D54 2.52450 -0.00003 0.00000 -0.01436 -0.01429 2.51020 Item Value Threshold Converged? Maximum Force 0.001165 0.000450 NO RMS Force 0.000304 0.000300 NO Maximum Displacement 0.100270 0.001800 NO RMS Displacement 0.027243 0.001200 NO Predicted change in Energy=-3.588672D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.132293 1.156342 -0.434401 2 6 0 0.125045 1.151058 0.597118 3 6 0 0.089356 -1.183244 0.587568 4 6 0 -1.333134 1.210078 0.239732 5 6 0 -1.325320 -1.229769 0.074363 6 6 0 -1.744386 0.043430 -0.656522 7 1 0 1.600290 2.089689 -0.717087 8 1 0 -1.953169 1.219649 1.156511 9 1 0 -2.025767 -1.425733 0.908902 10 1 0 0.311204 1.823289 1.445913 11 1 0 0.158885 -1.716155 1.546944 12 1 0 -1.533986 2.170045 -0.280252 13 1 0 -1.406189 -2.099667 -0.611697 14 1 0 -2.824875 0.051088 -0.869876 15 1 0 -1.218845 0.112075 -1.629768 16 6 0 1.552588 -0.046565 -0.971797 17 1 0 2.242769 -0.089527 -1.805827 18 6 0 1.222365 -1.218002 -0.252752 19 1 0 1.859980 -2.086567 -0.298915 20 3 0 1.893356 0.067341 1.637442 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.441737 0.000000 3 C 2.757862 2.334594 0.000000 4 C 2.556496 1.502496 2.805791 0.000000 5 C 3.462979 2.836400 1.505607 2.445457 0.000000 6 C 3.092441 2.508630 2.532804 1.527569 1.526710 7 H 1.081697 2.187352 3.833684 3.208457 4.494929 8 H 3.472043 2.153276 3.204606 1.106805 2.750433 9 H 4.294754 3.370912 2.153091 2.806248 1.107016 10 H 2.157448 1.098637 3.134520 2.129495 3.725657 11 H 3.622774 3.020633 1.099651 3.535218 2.146609 12 H 2.856641 2.135532 3.825297 1.110072 3.424621 13 H 4.132423 3.791190 2.124788 3.418286 1.110829 14 H 4.131635 3.473332 3.484317 2.190840 2.186515 15 H 2.836766 2.800811 2.881982 2.171106 2.171622 16 C 1.382906 2.435913 2.421716 3.372588 3.282800 17 H 2.160129 3.434814 3.400256 4.319765 4.191244 18 C 2.382986 2.745693 1.411047 3.559310 2.568626 19 H 3.326311 3.780885 2.176455 4.621038 3.319575 20 Li 2.461234 2.320267 2.433231 3.697253 3.805993 6 7 8 9 10 6 C 0.000000 7 H 3.921441 0.000000 8 H 2.171214 4.110281 0.000000 9 H 2.165217 5.305687 2.657936 0.000000 10 H 3.437089 2.532050 2.361254 4.038064 0.000000 11 H 3.402034 4.657030 3.637603 2.294373 3.544160 12 H 2.169871 3.165592 1.772922 3.819104 2.550414 13 H 2.170080 5.157589 3.800474 1.774905 4.751082 14 H 1.101379 4.874559 2.496328 2.446145 4.282356 15 H 1.108203 3.562508 3.086957 3.075845 3.837853 16 C 3.313236 2.151914 4.292240 4.271271 3.298895 17 H 4.151624 2.519349 5.300498 5.232170 4.238351 18 C 3.248976 3.361436 4.244075 3.455858 3.600712 19 H 4.201931 4.205166 5.252565 4.122446 4.553033 20 Li 4.300698 3.117625 4.044114 4.256708 2.371338 11 12 13 14 15 11 H 0.000000 12 H 4.615951 0.000000 13 H 2.693747 4.284463 0.000000 14 H 4.226937 2.550300 2.589415 0.000000 15 H 3.915618 2.481078 2.442001 1.777776 0.000000 16 C 3.327762 3.862452 3.619290 4.379738 2.852881 17 H 4.269610 4.657996 4.333763 5.155269 3.471946 18 C 2.148965 4.367733 2.795616 4.286208 3.102383 19 H 2.537347 5.444089 3.281138 5.181065 4.010531 20 Li 2.489465 4.454839 4.543297 5.343090 4.512478 16 17 18 19 20 16 C 0.000000 17 H 1.083421 0.000000 18 C 1.413626 2.174103 0.000000 19 H 2.169993 2.530905 1.078467 0.000000 20 Li 2.633862 3.464506 2.382262 2.896535 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 -1.097673 -1.220874 -0.378049 2 6 0 -0.054615 -1.165138 0.615695 3 6 0 -0.140754 1.167866 0.613932 4 6 0 1.390449 -1.147377 0.204633 5 6 0 1.249644 1.289068 0.049172 6 6 0 1.707049 0.040885 -0.701603 7 1 0 -1.526627 -2.176783 -0.646946 8 1 0 2.043614 -1.126430 1.097916 9 1 0 1.969327 1.519624 0.858111 10 1 0 -0.174049 -1.847832 1.468143 11 1 0 -0.202386 1.694534 1.577288 12 1 0 1.621592 -2.094544 -0.326130 13 1 0 1.259740 2.163351 -0.636007 14 1 0 2.777846 0.089970 -0.954626 15 1 0 1.150164 -0.053136 -1.655098 16 6 0 -1.599543 -0.040448 -0.894915 17 1 0 -2.321389 -0.031869 -1.702792 18 6 0 -1.304331 1.145186 -0.183957 19 1 0 -1.987527 1.979430 -0.203227 20 3 0 -1.837219 -0.177108 1.724639 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6309171 1.9315775 1.5326793 Standard basis: VSTO-6G (5D, 7F) There are 47 symmetry adapted cartesian basis functions of A symmetry. There are 47 symmetry adapted basis functions of A symmetry. 47 basis functions, 282 primitive gaussians, 47 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 221.1894567249 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 pm6 TS berny.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999973 0.000351 -0.001404 0.007248 Ang= 0.85 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) = 0.108639703368 A.U. after 16 cycles NFock= 15 Conv=0.40D-08 -V/T= 1.0039 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 -0.000063302 -0.000551810 -0.000246158 2 6 0.000104318 0.001170345 -0.000101797 3 6 0.000336155 -0.000959233 -0.000281208 4 6 -0.000046761 -0.000378947 0.000089536 5 6 -0.000057068 0.000218518 -0.000170735 6 6 0.000018122 0.000012171 0.000064919 7 1 -0.000007032 0.000017894 -0.000059490 8 1 0.000041369 -0.000057151 0.000045107 9 1 0.000056364 0.000095668 0.000066170 10 1 0.000083934 0.000245109 0.000033133 11 1 -0.000053155 -0.000198546 -0.000122498 12 1 -0.000051984 -0.000009998 0.000033583 13 1 -0.000054285 -0.000015206 0.000047958 14 1 0.000018819 -0.000003839 -0.000112208 15 1 0.000118571 0.000023665 0.000094413 16 6 0.000092884 0.001084448 -0.000391374 17 1 -0.000034258 0.000010009 -0.000059320 18 6 -0.000703444 -0.000844565 0.000210432 19 1 0.000077375 0.000021966 0.000234942 20 3 0.000123380 0.000119504 0.000624597 ------------------------------------------------------------------- Cartesian Forces: Max 0.001170345 RMS 0.000326247 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001017249 RMS 0.000194186 Search for a saddle point. Step number 16 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 11 14 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07493 0.00204 0.00476 0.00833 0.01245 Eigenvalues --- 0.01362 0.01648 0.01880 0.02125 0.02451 Eigenvalues --- 0.02624 0.02986 0.03154 0.03341 0.03443 Eigenvalues --- 0.03619 0.04067 0.04815 0.05134 0.05776 Eigenvalues --- 0.06243 0.06703 0.07164 0.07415 0.07591 Eigenvalues --- 0.09459 0.09739 0.09802 0.10443 0.12438 Eigenvalues --- 0.13413 0.14337 0.14934 0.15650 0.18660 Eigenvalues --- 0.24651 0.25090 0.25492 0.25541 0.25567 Eigenvalues --- 0.26680 0.26790 0.27189 0.27518 0.27705 Eigenvalues --- 0.28414 0.32665 0.34853 0.36903 0.38131 Eigenvalues --- 0.40682 0.43565 0.47112 0.56063 Eigenvectors required to have negative eigenvalues: D27 D5 D1 D26 D11 1 0.30021 -0.29548 -0.27282 0.26915 -0.24565 D25 D53 D22 A24 D3 1 0.22468 0.21831 -0.17474 -0.16746 -0.16600 RFO step: Lambda0=2.409391466D-05 Lambda=-3.39983728D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01130614 RMS(Int)= 0.00005987 Iteration 2 RMS(Cart)= 0.00007642 RMS(Int)= 0.00001619 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001619 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72449 -0.00012 0.00000 0.00356 0.00355 2.72804 R2 2.04411 0.00003 0.00000 -0.00009 -0.00009 2.04402 R3 2.61331 -0.00022 0.00000 -0.00274 -0.00274 2.61057 R4 4.65106 0.00040 0.00000 0.01038 0.01039 4.66145 R5 2.83931 -0.00005 0.00000 0.00015 0.00015 2.83945 R6 2.07612 0.00019 0.00000 0.00017 0.00017 2.07629 R7 2.84518 -0.00008 0.00000 0.00139 0.00140 2.84658 R8 2.07804 -0.00001 0.00000 -0.00030 -0.00030 2.07774 R9 2.66649 -0.00047 0.00000 -0.00072 -0.00071 2.66579 R10 2.88669 0.00020 0.00000 0.00020 0.00021 2.88690 R11 2.09156 0.00001 0.00000 -0.00002 -0.00002 2.09154 R12 2.09773 -0.00001 0.00000 -0.00046 -0.00046 2.09728 R13 2.88506 0.00012 0.00000 -0.00016 -0.00016 2.88490 R14 2.09196 0.00000 0.00000 0.00012 0.00012 2.09207 R15 2.09916 -0.00001 0.00000 -0.00062 -0.00062 2.09855 R16 2.08131 0.00000 0.00000 -0.00049 -0.00049 2.08081 R17 2.09420 -0.00003 0.00000 0.00029 0.00029 2.09449 R18 2.04737 0.00002 0.00000 -0.00010 -0.00010 2.04727 R19 2.67137 0.00102 0.00000 0.00345 0.00344 2.67480 R20 4.97728 0.00007 0.00000 -0.00142 -0.00140 4.97587 R21 2.03801 0.00002 0.00000 -0.00114 -0.00114 2.03687 R22 4.50182 0.00054 0.00000 -0.00588 -0.00590 4.49592 A1 2.08565 -0.00015 0.00000 -0.00118 -0.00115 2.08450 A2 2.07965 0.00023 0.00000 -0.00010 -0.00015 2.07950 A3 1.17248 0.00008 0.00000 -0.00206 -0.00208 1.17040 A4 2.11472 -0.00008 0.00000 0.00163 0.00164 2.11636 A5 2.05781 0.00014 0.00000 0.01041 0.01042 2.06823 A6 2.10331 0.00013 0.00000 -0.00155 -0.00156 2.10175 A7 2.01766 -0.00010 0.00000 -0.00130 -0.00129 2.01637 A8 1.90094 0.00015 0.00000 0.00138 0.00139 1.90233 A9 1.91964 -0.00001 0.00000 0.00048 0.00049 1.92013 A10 2.15401 0.00023 0.00000 -0.00025 -0.00023 2.15377 A11 2.04525 -0.00011 0.00000 0.00103 0.00102 2.04627 A12 1.95071 0.00000 0.00000 -0.00422 -0.00426 1.94644 A13 1.92516 -0.00001 0.00000 -0.00004 -0.00004 1.92512 A14 1.89757 0.00001 0.00000 0.00249 0.00252 1.90009 A15 1.91960 0.00010 0.00000 0.00098 0.00100 1.92059 A16 1.91443 -0.00011 0.00000 0.00091 0.00092 1.91535 A17 1.85372 0.00001 0.00000 0.00015 0.00014 1.85386 A18 1.97722 -0.00002 0.00000 -0.00184 -0.00190 1.97532 A19 1.92093 -0.00003 0.00000 -0.00126 -0.00124 1.91969 A20 1.87876 0.00003 0.00000 0.00159 0.00161 1.88038 A21 1.91224 0.00002 0.00000 -0.00055 -0.00054 1.91170 A22 1.91497 -0.00001 0.00000 0.00165 0.00167 1.91664 A23 1.85553 0.00001 0.00000 0.00061 0.00060 1.85614 A24 1.85681 0.00057 0.00000 -0.00266 -0.00268 1.85413 A25 1.95245 -0.00013 0.00000 0.00247 0.00247 1.95493 A26 1.91802 -0.00022 0.00000 -0.00117 -0.00116 1.91686 A27 1.94746 -0.00018 0.00000 0.00177 0.00179 1.94925 A28 1.91975 -0.00016 0.00000 -0.00055 -0.00056 1.91919 A29 1.86991 0.00011 0.00000 0.00009 0.00009 1.87000 A30 2.12616 -0.00016 0.00000 0.00179 0.00180 2.12796 A31 2.03998 0.00027 0.00000 -0.00103 -0.00106 2.03892 A32 2.10310 -0.00009 0.00000 -0.00007 -0.00006 2.10304 A33 2.32117 -0.00003 0.00000 -0.00132 -0.00132 2.31985 A34 2.06017 0.00001 0.00000 -0.00422 -0.00426 2.05591 A35 2.11771 -0.00015 0.00000 0.00203 0.00205 2.11977 A36 1.30814 0.00026 0.00000 0.00864 0.00866 1.31679 A37 2.10309 0.00014 0.00000 0.00247 0.00248 2.10556 A38 1.87756 0.00009 0.00000 -0.00708 -0.00708 1.87048 A39 1.02829 0.00015 0.00000 -0.00086 -0.00088 1.02742 D1 1.66943 0.00028 0.00000 -0.01645 -0.01643 1.65300 D2 -0.67627 0.00000 0.00000 -0.01519 -0.01518 -0.69145 D3 -1.55665 0.00030 0.00000 -0.01167 -0.01164 -1.56829 D4 2.38084 0.00002 0.00000 -0.01040 -0.01040 2.37045 D5 -2.69042 0.00051 0.00000 -0.00487 -0.00485 -2.69527 D6 1.24707 0.00023 0.00000 -0.00360 -0.00361 1.24346 D7 3.04825 0.00004 0.00000 0.00493 0.00492 3.05317 D8 -0.27131 0.00017 0.00000 0.00922 0.00922 -0.26208 D9 -0.17928 0.00006 0.00000 0.00966 0.00966 -0.16962 D10 2.78435 0.00019 0.00000 0.01395 0.01396 2.79831 D11 1.78615 0.00023 0.00000 -0.00018 -0.00021 1.78593 D12 -2.53464 0.00006 0.00000 -0.00482 -0.00485 -2.53949 D13 1.02232 -0.00028 0.00000 -0.01351 -0.01353 1.00879 D14 -3.11948 -0.00016 0.00000 -0.01522 -0.01524 -3.13472 D15 -1.09344 -0.00015 0.00000 -0.01363 -0.01364 -1.10708 D16 -2.86856 -0.00011 0.00000 -0.01568 -0.01569 -2.88425 D17 -0.72718 0.00001 0.00000 -0.01739 -0.01740 -0.74457 D18 1.29887 0.00001 0.00000 -0.01580 -0.01580 1.28307 D19 2.52456 -0.00002 0.00000 -0.01495 -0.01495 2.50961 D20 0.37707 -0.00001 0.00000 -0.01197 -0.01197 0.36510 D21 -1.63819 -0.00003 0.00000 -0.01292 -0.01293 -1.65112 D22 -1.22224 0.00012 0.00000 -0.01247 -0.01247 -1.23471 D23 2.91345 0.00013 0.00000 -0.00950 -0.00949 2.90397 D24 0.89819 0.00012 0.00000 -0.01045 -0.01045 0.88775 D25 1.31394 -0.00028 0.00000 -0.00640 -0.00640 1.30754 D26 -1.89875 -0.00026 0.00000 -0.00188 -0.00190 -1.90064 D27 2.60984 -0.00054 0.00000 0.00188 0.00184 2.61168 D28 -2.47247 -0.00008 0.00000 -0.00398 -0.00396 -2.47643 D29 0.59802 -0.00007 0.00000 0.00054 0.00054 0.59856 D30 -1.17658 -0.00034 0.00000 0.00431 0.00428 -1.17230 D31 0.95085 0.00006 0.00000 0.01077 0.01074 0.96159 D32 3.08159 0.00013 0.00000 0.01267 0.01266 3.09425 D33 -1.12682 0.00004 0.00000 0.01359 0.01357 -1.11324 D34 -1.19371 0.00000 0.00000 0.01305 0.01303 -1.18068 D35 0.93704 0.00008 0.00000 0.01495 0.01495 0.95199 D36 3.01181 -0.00002 0.00000 0.01586 0.01586 3.02768 D37 3.05680 0.00000 0.00000 0.01177 0.01175 3.06855 D38 -1.09563 0.00007 0.00000 0.01367 0.01366 -1.08197 D39 0.97914 -0.00002 0.00000 0.01458 0.01458 0.99372 D40 -0.84016 0.00003 0.00000 0.00228 0.00229 -0.83787 D41 -2.97407 -0.00007 0.00000 -0.00007 -0.00007 -2.97414 D42 1.23637 0.00002 0.00000 -0.00094 -0.00095 1.23543 D43 1.31213 -0.00001 0.00000 -0.00106 -0.00107 1.31106 D44 -0.82178 -0.00011 0.00000 -0.00341 -0.00342 -0.82520 D45 -2.89453 -0.00003 0.00000 -0.00429 -0.00430 -2.89883 D46 -2.94014 0.00001 0.00000 0.00030 0.00031 -2.93982 D47 1.20914 -0.00008 0.00000 -0.00205 -0.00204 1.20710 D48 -0.86361 0.00000 0.00000 -0.00292 -0.00292 -0.86653 D49 0.44837 0.00001 0.00000 0.00536 0.00534 0.45371 D50 -2.62275 0.00001 0.00000 0.00090 0.00089 -2.62186 D51 -2.86870 0.00013 0.00000 0.00980 0.00978 -2.85892 D52 0.34337 0.00013 0.00000 0.00533 0.00533 0.34870 D53 -1.70184 -0.00020 0.00000 0.00950 0.00950 -1.69234 D54 2.51020 -0.00008 0.00000 0.00456 0.00458 2.51478 Item Value Threshold Converged? Maximum Force 0.001017 0.000450 NO RMS Force 0.000194 0.000300 YES Maximum Displacement 0.042781 0.001800 NO RMS Displacement 0.011321 0.001200 NO Predicted change in Energy=-5.043519D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.126781 1.151664 -0.442731 2 6 0 0.125968 1.148125 0.597645 3 6 0 0.086766 -1.179916 0.589348 4 6 0 -1.334338 1.207680 0.248807 5 6 0 -1.325114 -1.228516 0.066558 6 6 0 -1.741416 0.048464 -0.659110 7 1 0 1.581442 2.087104 -0.739725 8 1 0 -1.949450 1.202912 1.168921 9 1 0 -2.029454 -1.428796 0.896867 10 1 0 0.319478 1.822573 1.443149 11 1 0 0.149356 -1.704799 1.553434 12 1 0 -1.543062 2.172411 -0.258590 13 1 0 -1.400738 -2.095331 -0.623463 14 1 0 -2.819913 0.057165 -0.880988 15 1 0 -1.207985 0.124305 -1.627693 16 6 0 1.551888 -0.051709 -0.971497 17 1 0 2.239587 -0.099170 -1.807265 18 6 0 1.224941 -1.220460 -0.243066 19 1 0 1.864095 -2.087584 -0.280056 20 3 0 1.903628 0.072734 1.635054 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.443614 0.000000 3 C 2.753740 2.328386 0.000000 4 C 2.557043 1.502573 2.799307 0.000000 5 C 3.454912 2.834804 1.506345 2.443021 0.000000 6 C 3.080653 2.505157 2.531761 1.527681 1.526624 7 H 1.081651 2.188298 3.830654 3.201930 4.482353 8 H 3.473219 2.153304 3.187468 1.106795 2.741686 9 H 4.291284 3.372818 2.152881 2.802530 1.107077 10 H 2.158332 1.098727 3.130187 2.130646 3.729454 11 H 3.619311 3.008862 1.099491 3.519365 2.147488 12 H 2.864244 2.137279 3.822753 1.109831 3.423379 13 H 4.118738 3.787076 2.126397 3.416892 1.110504 14 H 4.119028 3.471997 3.484399 2.192500 2.187520 15 H 2.812603 2.789224 2.879695 2.170465 2.171250 16 C 1.381455 2.436198 2.419849 3.377204 3.277128 17 H 2.159833 3.436092 3.398001 4.325301 4.182551 18 C 2.382536 2.743125 1.410673 3.561981 2.568795 19 H 3.326082 3.776408 2.176838 4.622600 3.321023 20 Li 2.466733 2.322232 2.442053 3.700568 3.818141 6 7 8 9 10 6 C 0.000000 7 H 3.899222 0.000000 8 H 2.172033 4.109979 0.000000 9 H 2.164794 5.298920 2.646942 0.000000 10 H 3.437184 2.535245 2.367956 4.048124 0.000000 11 H 3.397691 4.657035 3.606608 2.292263 3.533193 12 H 2.170463 3.162482 1.772814 3.813182 2.547029 13 H 2.170989 5.138062 3.793697 1.775093 4.751842 14 H 1.101118 4.848972 2.504509 2.448198 4.286496 15 H 1.108355 3.524482 3.087752 3.075766 3.827182 16 C 3.309603 2.151538 4.291251 4.267688 3.295797 17 H 4.145894 2.520434 5.301051 5.225414 4.236166 18 C 3.253081 3.363591 4.235942 3.454553 3.594890 19 H 4.207861 4.209419 5.241186 4.120542 4.543633 20 Li 4.306986 3.130666 4.042375 4.274184 2.368184 11 12 13 14 15 11 H 0.000000 12 H 4.602224 0.000000 13 H 2.700776 4.285675 0.000000 14 H 4.224628 2.547939 2.591064 0.000000 15 H 3.912488 2.486254 2.443852 1.777747 0.000000 16 C 3.327924 3.877327 3.607703 4.374093 2.842266 17 H 4.270996 4.676207 4.317177 5.145966 3.459472 18 C 2.149158 4.378774 2.793616 4.289535 3.105594 19 H 2.539398 5.454974 3.282853 5.186617 4.018240 20 Li 2.498750 4.458050 4.551949 5.351873 4.508915 16 17 18 19 20 16 C 0.000000 17 H 1.083370 0.000000 18 C 1.415445 2.175665 0.000000 19 H 2.172636 2.535183 1.077863 0.000000 20 Li 2.633119 3.462944 2.379139 2.887245 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 -1.085348 -1.222433 -0.388106 2 6 0 -0.049422 -1.163294 0.615578 3 6 0 -0.145007 1.163129 0.615857 4 6 0 1.398307 -1.137509 0.214151 5 6 0 1.241871 1.294469 0.042799 6 6 0 1.704668 0.045308 -0.702852 7 1 0 -1.495696 -2.181951 -0.672551 8 1 0 2.045007 -1.099191 1.111540 9 1 0 1.963054 1.533331 0.848069 10 1 0 -0.172955 -1.849665 1.464599 11 1 0 -0.202870 1.681390 1.583812 12 1 0 1.643881 -2.087432 -0.304562 13 1 0 1.242313 2.165723 -0.645774 14 1 0 2.773134 0.099498 -0.963441 15 1 0 1.141811 -0.059131 -1.651923 16 6 0 -1.598069 -0.044505 -0.896064 17 1 0 -2.317149 -0.035066 -1.706326 18 6 0 -1.312996 1.139597 -0.174869 19 1 0 -2.002062 1.968375 -0.185111 20 3 0 -1.847498 -0.194819 1.720901 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6349584 1.9304647 1.5346562 Standard basis: VSTO-6G (5D, 7F) There are 47 symmetry adapted cartesian basis functions of A symmetry. There are 47 symmetry adapted basis functions of A symmetry. 47 basis functions, 282 primitive gaussians, 47 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 221.2508470719 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 pm6 TS berny.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 -0.000427 0.000424 -0.002691 Ang= -0.32 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) = 0.108632602779 A.U. after 15 cycles NFock= 14 Conv=0.67D-08 -V/T= 1.0039 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 0.000090149 -0.000128006 -0.000176052 2 6 0.000042407 -0.000028321 0.000159529 3 6 0.000052612 -0.000130075 -0.000190502 4 6 0.000037932 -0.000039709 0.000037885 5 6 -0.000003925 0.000058787 0.000032771 6 6 0.000055259 0.000029442 -0.000013166 7 1 -0.000003682 -0.000010520 -0.000001871 8 1 -0.000004311 -0.000002799 -0.000004244 9 1 -0.000008598 -0.000009502 -0.000005894 10 1 -0.000017345 0.000078616 -0.000035315 11 1 -0.000000664 -0.000014225 0.000001853 12 1 -0.000001079 0.000003578 0.000002204 13 1 0.000017695 -0.000000060 -0.000002789 14 1 -0.000005318 0.000000816 0.000021021 15 1 -0.000014540 0.000005119 -0.000003085 16 6 -0.000054971 0.000354316 -0.000159539 17 1 -0.000009992 -0.000006793 -0.000026532 18 6 -0.000175398 -0.000261222 0.000098505 19 1 0.000047349 0.000024246 0.000091958 20 3 -0.000043580 0.000076313 0.000173263 ------------------------------------------------------------------- Cartesian Forces: Max 0.000354316 RMS 0.000088937 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000244919 RMS 0.000046121 Search for a saddle point. Step number 17 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 11 14 15 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07316 0.00110 0.00523 0.00733 0.01250 Eigenvalues --- 0.01359 0.01656 0.01884 0.02085 0.02420 Eigenvalues --- 0.02624 0.02983 0.03159 0.03337 0.03443 Eigenvalues --- 0.03618 0.04029 0.04815 0.05136 0.05770 Eigenvalues --- 0.06237 0.06702 0.07165 0.07415 0.07584 Eigenvalues --- 0.09458 0.09740 0.09799 0.10435 0.12434 Eigenvalues --- 0.13406 0.14335 0.14912 0.15609 0.18620 Eigenvalues --- 0.24649 0.25089 0.25492 0.25541 0.25567 Eigenvalues --- 0.26679 0.26787 0.27182 0.27517 0.27705 Eigenvalues --- 0.28413 0.32662 0.34847 0.36889 0.38101 Eigenvalues --- 0.40678 0.43547 0.47079 0.56055 Eigenvectors required to have negative eigenvalues: D27 D5 D26 D1 D11 1 0.30420 -0.29215 0.27417 -0.25813 -0.24941 D25 D53 D22 A24 D13 1 0.23033 0.21757 -0.17513 -0.16761 0.16045 RFO step: Lambda0=6.311480672D-07 Lambda=-9.55701845D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01170650 RMS(Int)= 0.00005808 Iteration 2 RMS(Cart)= 0.00007658 RMS(Int)= 0.00001771 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001771 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72804 0.00005 0.00000 0.00329 0.00328 2.73132 R2 2.04402 -0.00001 0.00000 -0.00009 -0.00009 2.04393 R3 2.61057 -0.00016 0.00000 -0.00241 -0.00241 2.60816 R4 4.66145 -0.00001 0.00000 0.01183 0.01183 4.67328 R5 2.83945 -0.00004 0.00000 -0.00008 -0.00008 2.83937 R6 2.07629 0.00002 0.00000 0.00014 0.00014 2.07643 R7 2.84658 -0.00005 0.00000 0.00080 0.00080 2.84738 R8 2.07774 0.00001 0.00000 0.00007 0.00007 2.07781 R9 2.66579 -0.00015 0.00000 -0.00159 -0.00159 2.66420 R10 2.88690 0.00001 0.00000 0.00010 0.00011 2.88701 R11 2.09154 0.00000 0.00000 0.00008 0.00008 2.09162 R12 2.09728 0.00000 0.00000 -0.00039 -0.00039 2.09689 R13 2.88490 0.00000 0.00000 0.00033 0.00033 2.88523 R14 2.09207 0.00000 0.00000 0.00002 0.00002 2.09209 R15 2.09855 0.00000 0.00000 -0.00025 -0.00025 2.09830 R16 2.08081 0.00000 0.00000 -0.00024 -0.00024 2.08057 R17 2.09449 0.00000 0.00000 0.00007 0.00007 2.09455 R18 2.04727 0.00001 0.00000 -0.00020 -0.00020 2.04707 R19 2.67480 0.00024 0.00000 0.00330 0.00329 2.67810 R20 4.97587 0.00011 0.00000 0.00330 0.00333 4.97920 R21 2.03687 0.00001 0.00000 -0.00075 -0.00075 2.03612 R22 4.49592 0.00009 0.00000 -0.00678 -0.00680 4.48912 A1 2.08450 0.00000 0.00000 -0.00133 -0.00128 2.08322 A2 2.07950 0.00001 0.00000 0.00001 -0.00005 2.07945 A3 1.17040 -0.00014 0.00000 -0.00572 -0.00574 1.16466 A4 2.11636 -0.00001 0.00000 0.00139 0.00139 2.11775 A5 2.06823 0.00004 0.00000 0.00953 0.00953 2.07776 A6 2.10175 -0.00001 0.00000 -0.00151 -0.00152 2.10024 A7 2.01637 0.00000 0.00000 -0.00218 -0.00218 2.01419 A8 1.90233 -0.00001 0.00000 -0.00112 -0.00113 1.90120 A9 1.92013 -0.00001 0.00000 0.00098 0.00097 1.92110 A10 2.15377 0.00010 0.00000 0.00084 0.00085 2.15462 A11 2.04627 -0.00006 0.00000 0.00103 0.00102 2.04730 A12 1.94644 0.00002 0.00000 -0.00275 -0.00279 1.94365 A13 1.92512 0.00000 0.00000 -0.00042 -0.00043 1.92469 A14 1.90009 -0.00001 0.00000 0.00237 0.00240 1.90248 A15 1.92059 0.00001 0.00000 -0.00002 0.00000 1.92059 A16 1.91535 -0.00002 0.00000 0.00091 0.00091 1.91626 A17 1.85386 0.00000 0.00000 0.00010 0.00009 1.85395 A18 1.97532 -0.00003 0.00000 0.00007 0.00000 1.97532 A19 1.91969 0.00001 0.00000 -0.00084 -0.00082 1.91887 A20 1.88038 0.00000 0.00000 0.00055 0.00057 1.88095 A21 1.91170 0.00000 0.00000 -0.00033 -0.00031 1.91139 A22 1.91664 0.00002 0.00000 0.00031 0.00032 1.91696 A23 1.85614 0.00000 0.00000 0.00027 0.00026 1.85640 A24 1.85413 0.00004 0.00000 -0.00107 -0.00108 1.85305 A25 1.95493 -0.00002 0.00000 0.00105 0.00105 1.95598 A26 1.91686 -0.00001 0.00000 -0.00033 -0.00033 1.91653 A27 1.94925 -0.00002 0.00000 0.00058 0.00059 1.94984 A28 1.91919 0.00000 0.00000 -0.00028 -0.00029 1.91890 A29 1.87000 0.00001 0.00000 0.00004 0.00004 1.87004 A30 2.12796 -0.00002 0.00000 0.00208 0.00210 2.13005 A31 2.03892 0.00002 0.00000 -0.00139 -0.00142 2.03750 A32 2.10304 -0.00001 0.00000 -0.00013 -0.00012 2.10292 A33 2.31985 0.00006 0.00000 0.00171 0.00171 2.32156 A34 2.05591 -0.00002 0.00000 -0.00348 -0.00353 2.05238 A35 2.11977 -0.00002 0.00000 0.00223 0.00226 2.12203 A36 1.31679 -0.00001 0.00000 0.00708 0.00709 1.32388 A37 2.10556 0.00005 0.00000 0.00140 0.00142 2.10698 A38 1.87048 0.00003 0.00000 -0.00907 -0.00908 1.86140 A39 1.02742 0.00002 0.00000 -0.00104 -0.00106 1.02636 D1 1.65300 0.00003 0.00000 -0.01334 -0.01332 1.63968 D2 -0.69145 0.00005 0.00000 -0.00675 -0.00675 -0.69821 D3 -1.56829 -0.00001 0.00000 -0.01239 -0.01237 -1.58066 D4 2.37045 0.00001 0.00000 -0.00581 -0.00580 2.36464 D5 -2.69527 0.00001 0.00000 -0.00438 -0.00436 -2.69963 D6 1.24346 0.00003 0.00000 0.00221 0.00221 1.24567 D7 3.05317 0.00007 0.00000 0.00547 0.00545 3.05862 D8 -0.26208 0.00005 0.00000 0.00908 0.00908 -0.25300 D9 -0.16962 0.00003 0.00000 0.00630 0.00630 -0.16332 D10 2.79831 0.00001 0.00000 0.00991 0.00993 2.80824 D11 1.78593 0.00005 0.00000 0.00270 0.00267 1.78860 D12 -2.53949 -0.00001 0.00000 -0.00347 -0.00351 -2.54300 D13 1.00879 -0.00003 0.00000 -0.01246 -0.01249 0.99630 D14 -3.13472 -0.00001 0.00000 -0.01469 -0.01471 3.13375 D15 -1.10708 -0.00001 0.00000 -0.01343 -0.01344 -1.12052 D16 -2.88425 -0.00004 0.00000 -0.01908 -0.01909 -2.90334 D17 -0.74457 -0.00002 0.00000 -0.02131 -0.02131 -0.76588 D18 1.28307 -0.00002 0.00000 -0.02005 -0.02004 1.26303 D19 2.50961 -0.00003 0.00000 -0.01952 -0.01952 2.49009 D20 0.36510 -0.00002 0.00000 -0.01851 -0.01851 0.34658 D21 -1.65112 -0.00002 0.00000 -0.01870 -0.01871 -1.66983 D22 -1.23471 -0.00001 0.00000 -0.01446 -0.01445 -1.24915 D23 2.90397 0.00000 0.00000 -0.01345 -0.01344 2.89053 D24 0.88775 0.00000 0.00000 -0.01364 -0.01363 0.87411 D25 1.30754 -0.00005 0.00000 -0.01014 -0.01015 1.29739 D26 -1.90064 -0.00006 0.00000 -0.00752 -0.00754 -1.90818 D27 2.61168 -0.00009 0.00000 -0.00054 -0.00058 2.61110 D28 -2.47643 -0.00001 0.00000 -0.00477 -0.00476 -2.48120 D29 0.59856 -0.00002 0.00000 -0.00214 -0.00215 0.59642 D30 -1.17230 -0.00004 0.00000 0.00483 0.00482 -1.16748 D31 0.96159 0.00002 0.00000 0.00644 0.00641 0.96799 D32 3.09425 0.00001 0.00000 0.00707 0.00705 3.10131 D33 -1.11324 0.00000 0.00000 0.00756 0.00755 -1.10570 D34 -1.18068 0.00000 0.00000 0.00888 0.00886 -1.17182 D35 0.95199 -0.00001 0.00000 0.00951 0.00951 0.96150 D36 3.02768 -0.00002 0.00000 0.01000 0.01000 3.03768 D37 3.06855 0.00001 0.00000 0.00823 0.00821 3.07676 D38 -1.08197 0.00000 0.00000 0.00886 0.00886 -1.07311 D39 0.99372 -0.00001 0.00000 0.00936 0.00935 1.00307 D40 -0.83787 0.00000 0.00000 0.00760 0.00761 -0.83026 D41 -2.97414 0.00001 0.00000 0.00667 0.00667 -2.96746 D42 1.23543 0.00001 0.00000 0.00644 0.00644 1.24187 D43 1.31106 0.00000 0.00000 0.00632 0.00632 1.31739 D44 -0.82520 0.00000 0.00000 0.00539 0.00539 -0.81982 D45 -2.89883 0.00000 0.00000 0.00516 0.00515 -2.89367 D46 -2.93982 0.00000 0.00000 0.00663 0.00665 -2.93318 D47 1.20710 0.00001 0.00000 0.00570 0.00571 1.21280 D48 -0.86653 0.00001 0.00000 0.00547 0.00548 -0.86105 D49 0.45371 0.00006 0.00000 0.00812 0.00809 0.46180 D50 -2.62186 0.00007 0.00000 0.00548 0.00546 -2.61640 D51 -2.85892 0.00004 0.00000 0.01191 0.01189 -2.84702 D52 0.34870 0.00005 0.00000 0.00927 0.00927 0.35797 D53 -1.69234 -0.00006 0.00000 0.00739 0.00740 -1.68495 D54 2.51478 -0.00003 0.00000 0.00242 0.00244 2.51722 Item Value Threshold Converged? Maximum Force 0.000245 0.000450 YES RMS Force 0.000046 0.000300 YES Maximum Displacement 0.043917 0.001800 NO RMS Displacement 0.011717 0.001200 NO Predicted change in Energy=-4.487905D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.121877 1.146235 -0.452077 2 6 0 0.128151 1.145408 0.597469 3 6 0 0.084480 -1.178227 0.590117 4 6 0 -1.334254 1.206027 0.257921 5 6 0 -1.323938 -1.227885 0.056977 6 6 0 -1.740724 0.054202 -0.659722 7 1 0 1.565319 2.082888 -0.761765 8 1 0 -1.943597 1.188173 1.181755 9 1 0 -2.032539 -1.437872 0.881253 10 1 0 0.327883 1.826482 1.436283 11 1 0 0.139465 -1.694409 1.559395 12 1 0 -1.550346 2.175214 -0.237304 13 1 0 -1.391943 -2.088803 -0.640966 14 1 0 -2.818750 0.063993 -0.883203 15 1 0 -1.205760 0.137725 -1.626865 16 6 0 1.551891 -0.057991 -0.971518 17 1 0 2.237098 -0.110829 -1.808870 18 6 0 1.228749 -1.223093 -0.232236 19 1 0 1.872496 -2.086762 -0.256816 20 3 0 1.906905 0.078381 1.635772 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.445351 0.000000 3 C 2.750542 2.324056 0.000000 4 C 2.557391 1.502530 2.794249 0.000000 5 C 3.446388 2.834292 1.506766 2.442215 0.000000 6 C 3.070852 2.502789 2.532261 1.527739 1.526799 7 H 1.081604 2.189027 3.828229 3.196274 4.469828 8 H 3.473945 2.152989 3.172220 1.106837 2.736136 9 H 4.290189 3.379711 2.152660 2.804701 1.107087 10 H 2.158487 1.098802 3.131057 2.129836 3.736329 11 H 3.616685 2.998331 1.099530 3.504028 2.148592 12 H 2.871532 2.138854 3.821366 1.109624 3.423294 13 H 4.101273 3.782133 2.127097 3.415733 1.110373 14 H 4.109216 3.470745 3.484612 2.193202 2.188002 15 H 2.795553 2.782518 2.882960 2.170300 2.171217 16 C 1.380178 2.436580 2.418043 3.382173 3.270604 17 H 2.159818 3.437478 3.395327 4.331315 4.172551 18 C 2.381904 2.740351 1.409834 3.565090 2.569023 19 H 3.324729 3.770870 2.177093 4.625004 3.324654 20 Li 2.472993 2.319609 2.448201 3.697996 3.825868 6 7 8 9 10 6 C 0.000000 7 H 3.880193 0.000000 8 H 2.172115 4.109778 0.000000 9 H 2.164728 5.295266 2.644679 0.000000 10 H 3.437055 2.535430 2.373151 4.066406 0.000000 11 H 3.393704 4.657125 3.576456 2.289823 3.528077 12 H 2.171030 3.160847 1.772744 3.812882 2.539735 13 H 2.171283 5.114978 3.790146 1.775169 4.754180 14 H 1.100990 4.828120 2.508730 2.446841 4.288086 15 H 1.108390 3.494415 3.088073 3.075180 3.819273 16 C 3.309247 2.151172 4.290449 4.264384 3.293469 17 H 4.143772 2.521926 5.301836 5.218009 4.234300 18 C 3.260674 3.364995 4.228163 3.452824 3.591020 19 H 4.219172 4.211331 5.230416 4.118927 4.534963 20 Li 4.309881 3.143710 4.032882 4.288070 2.364099 11 12 13 14 15 11 H 0.000000 12 H 4.588852 0.000000 13 H 2.709676 4.286009 0.000000 14 H 4.220106 2.546230 2.594029 0.000000 15 H 3.913898 2.490177 2.442149 1.777697 0.000000 16 C 3.328413 3.892319 3.591605 4.373235 2.841202 17 H 4.272353 4.694736 4.294919 5.142862 3.456614 18 C 2.149098 4.389975 2.790080 4.296812 3.118277 19 H 2.540858 5.466321 3.286965 5.198643 4.037454 20 Li 2.504488 4.456199 4.556602 5.355115 4.509657 16 17 18 19 20 16 C 0.000000 17 H 1.083263 0.000000 18 C 1.417188 2.177079 0.000000 19 H 2.174741 2.538920 1.077468 0.000000 20 Li 2.634880 3.465600 2.375539 2.875920 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 -1.072614 -1.224157 -0.399335 2 6 0 -0.044440 -1.162086 0.614590 3 6 0 -0.150463 1.159549 0.617065 4 6 0 1.405890 -1.127525 0.223507 5 6 0 1.232080 1.301189 0.034951 6 6 0 1.704740 0.050478 -0.702227 7 1 0 -1.465642 -2.186608 -0.697804 8 1 0 2.045170 -1.072886 1.125406 9 1 0 1.954478 1.554213 0.834802 10 1 0 -0.170153 -1.856799 1.456573 11 1 0 -0.204132 1.668583 1.590189 12 1 0 1.666135 -2.079487 -0.283746 13 1 0 1.219855 2.166521 -0.660736 14 1 0 2.772572 0.110709 -0.963544 15 1 0 1.142324 -0.064790 -1.650347 16 6 0 -1.597254 -0.048766 -0.897432 17 1 0 -2.313673 -0.037971 -1.709889 18 6 0 -1.323663 1.132790 -0.164291 19 1 0 -2.022044 1.953275 -0.161984 20 3 0 -1.850183 -0.214530 1.720037 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6375363 1.9294502 1.5362984 Standard basis: VSTO-6G (5D, 7F) There are 47 symmetry adapted cartesian basis functions of A symmetry. There are 47 symmetry adapted basis functions of A symmetry. 47 basis functions, 282 primitive gaussians, 47 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 221.2888712435 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 pm6 TS berny.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 -0.000530 0.000344 -0.003039 Ang= -0.36 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) = 0.108626689922 A.U. after 15 cycles NFock= 14 Conv=0.54D-08 -V/T= 1.0039 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 0.000164547 -0.000063816 -0.000116673 2 6 0.000020787 -0.000256381 0.000186094 3 6 0.000030144 0.000125750 -0.000058282 4 6 0.000013241 0.000005578 0.000052458 5 6 -0.000020535 -0.000004588 0.000024623 6 6 0.000084545 -0.000023840 -0.000006406 7 1 -0.000001272 0.000000566 -0.000037781 8 1 -0.000043677 0.000075049 -0.000018548 9 1 -0.000039698 -0.000038322 -0.000041248 10 1 0.000011080 -0.000036612 0.000029501 11 1 -0.000021396 0.000058602 0.000004114 12 1 0.000048357 -0.000003077 -0.000042863 13 1 0.000052069 -0.000001032 -0.000017412 14 1 -0.000022752 -0.000014342 0.000071910 15 1 -0.000077925 0.000007615 -0.000042807 16 6 -0.000114706 0.000108290 -0.000005005 17 1 0.000011923 0.000002933 0.000012040 18 6 -0.000009612 -0.000069140 0.000019901 19 1 0.000015284 0.000028229 -0.000009039 20 3 -0.000100405 0.000098536 -0.000004576 ------------------------------------------------------------------- Cartesian Forces: Max 0.000256381 RMS 0.000067106 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000194354 RMS 0.000046277 Search for a saddle point. Step number 18 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 11 14 15 16 17 18 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07521 0.00061 0.00459 0.00705 0.01212 Eigenvalues --- 0.01363 0.01543 0.01885 0.02010 0.02414 Eigenvalues --- 0.02602 0.02954 0.03169 0.03267 0.03443 Eigenvalues --- 0.03593 0.03972 0.04808 0.05129 0.05750 Eigenvalues --- 0.06226 0.06700 0.07165 0.07415 0.07571 Eigenvalues --- 0.09454 0.09731 0.09800 0.10418 0.12288 Eigenvalues --- 0.13317 0.14330 0.14852 0.15399 0.18310 Eigenvalues --- 0.24642 0.25082 0.25492 0.25541 0.25567 Eigenvalues --- 0.26677 0.26774 0.27147 0.27514 0.27696 Eigenvalues --- 0.28409 0.32654 0.34838 0.36824 0.38022 Eigenvalues --- 0.40664 0.43535 0.46981 0.55987 Eigenvectors required to have negative eigenvalues: D27 D5 D26 D11 D1 1 0.30592 -0.28582 0.27404 -0.25001 -0.24998 D25 D53 D22 A24 D6 1 0.22660 0.22137 -0.17863 -0.17044 -0.16280 RFO step: Lambda0=2.257420337D-07 Lambda=-1.64226841D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01805118 RMS(Int)= 0.00015217 Iteration 2 RMS(Cart)= 0.00019769 RMS(Int)= 0.00004504 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00004504 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.73132 0.00011 0.00000 0.00577 0.00576 2.73707 R2 2.04393 0.00001 0.00000 0.00029 0.00029 2.04423 R3 2.60816 -0.00018 0.00000 -0.00461 -0.00461 2.60354 R4 4.67328 -0.00015 0.00000 0.01482 0.01482 4.68810 R5 2.83937 0.00002 0.00000 -0.00030 -0.00028 2.83909 R6 2.07643 0.00000 0.00000 0.00028 0.00028 2.07672 R7 2.84738 -0.00001 0.00000 0.00089 0.00087 2.84824 R8 2.07781 -0.00002 0.00000 0.00000 0.00000 2.07781 R9 2.66420 -0.00003 0.00000 -0.00427 -0.00427 2.65993 R10 2.88701 0.00001 0.00000 0.00050 0.00054 2.88754 R11 2.09162 0.00001 0.00000 -0.00014 -0.00014 2.09147 R12 2.09689 0.00001 0.00000 0.00014 0.00014 2.09702 R13 2.88523 -0.00008 0.00000 -0.00003 -0.00003 2.88521 R14 2.09209 0.00000 0.00000 0.00001 0.00001 2.09210 R15 2.09830 0.00001 0.00000 0.00015 0.00015 2.09845 R16 2.08057 0.00001 0.00000 0.00030 0.00030 2.08087 R17 2.09455 0.00000 0.00000 -0.00009 -0.00009 2.09446 R18 2.04707 0.00000 0.00000 -0.00028 -0.00028 2.04679 R19 2.67810 -0.00003 0.00000 0.00536 0.00534 2.68343 R20 4.97920 0.00008 0.00000 0.00967 0.00972 4.98892 R21 2.03612 -0.00001 0.00000 -0.00089 -0.00089 2.03523 R22 4.48912 -0.00001 0.00000 -0.00400 -0.00405 4.48507 A1 2.08322 0.00006 0.00000 -0.00135 -0.00120 2.08202 A2 2.07945 -0.00006 0.00000 0.00011 -0.00002 2.07943 A3 1.16466 -0.00019 0.00000 -0.01268 -0.01270 1.15196 A4 2.11775 0.00000 0.00000 0.00168 0.00164 2.11939 A5 2.07776 0.00002 0.00000 0.01947 0.01944 2.09720 A6 2.10024 -0.00009 0.00000 -0.00477 -0.00477 2.09547 A7 2.01419 0.00003 0.00000 -0.00225 -0.00226 2.01193 A8 1.90120 0.00001 0.00000 -0.00119 -0.00121 1.89999 A9 1.92110 -0.00003 0.00000 0.00089 0.00087 1.92198 A10 2.15462 0.00001 0.00000 0.00290 0.00290 2.15752 A11 2.04730 0.00001 0.00000 0.00246 0.00244 2.04974 A12 1.94365 0.00002 0.00000 -0.00093 -0.00101 1.94264 A13 1.92469 0.00001 0.00000 0.00050 0.00050 1.92519 A14 1.90248 -0.00002 0.00000 0.00130 0.00135 1.90383 A15 1.92059 0.00000 0.00000 0.00111 0.00115 1.92174 A16 1.91626 -0.00001 0.00000 -0.00154 -0.00154 1.91472 A17 1.85395 0.00000 0.00000 -0.00041 -0.00042 1.85353 A18 1.97532 -0.00005 0.00000 0.00284 0.00267 1.97799 A19 1.91887 0.00004 0.00000 -0.00074 -0.00070 1.91817 A20 1.88095 -0.00001 0.00000 -0.00105 -0.00099 1.87997 A21 1.91139 -0.00002 0.00000 -0.00079 -0.00072 1.91067 A22 1.91696 0.00005 0.00000 -0.00048 -0.00045 1.91651 A23 1.85640 -0.00001 0.00000 0.00006 0.00004 1.85643 A24 1.85305 -0.00008 0.00000 0.00329 0.00327 1.85632 A25 1.95598 0.00002 0.00000 -0.00059 -0.00057 1.95540 A26 1.91653 0.00003 0.00000 -0.00063 -0.00064 1.91588 A27 1.94984 0.00001 0.00000 -0.00150 -0.00146 1.94838 A28 1.91890 0.00004 0.00000 -0.00001 -0.00004 1.91886 A29 1.87004 -0.00002 0.00000 -0.00056 -0.00056 1.86948 A30 2.13005 0.00000 0.00000 0.00293 0.00296 2.13301 A31 2.03750 -0.00002 0.00000 -0.00155 -0.00160 2.03590 A32 2.10292 0.00001 0.00000 -0.00084 -0.00082 2.10210 A33 2.32156 0.00007 0.00000 0.00402 0.00403 2.32558 A34 2.05238 -0.00002 0.00000 -0.00451 -0.00464 2.04774 A35 2.12203 0.00002 0.00000 0.00412 0.00421 2.12624 A36 1.32388 -0.00008 0.00000 0.00896 0.00894 1.33282 A37 2.10698 0.00000 0.00000 0.00035 0.00038 2.10736 A38 1.86140 0.00003 0.00000 -0.01513 -0.01512 1.84628 A39 1.02636 -0.00003 0.00000 -0.00184 -0.00187 1.02449 D1 1.63968 -0.00003 0.00000 -0.02666 -0.02662 1.61306 D2 -0.69821 0.00002 0.00000 -0.01596 -0.01597 -0.71418 D3 -1.58066 -0.00008 0.00000 -0.02034 -0.02029 -1.60094 D4 2.36464 -0.00002 0.00000 -0.00964 -0.00965 2.35500 D5 -2.69963 -0.00011 0.00000 -0.00903 -0.00897 -2.70860 D6 1.24567 -0.00006 0.00000 0.00167 0.00168 1.24734 D7 3.05862 0.00008 0.00000 0.01058 0.01055 3.06917 D8 -0.25300 0.00002 0.00000 0.01406 0.01406 -0.23894 D9 -0.16332 0.00004 0.00000 0.01689 0.01688 -0.14644 D10 2.80824 -0.00002 0.00000 0.02037 0.02040 2.82864 D11 1.78860 0.00000 0.00000 0.00625 0.00620 1.79480 D12 -2.54300 -0.00002 0.00000 -0.00541 -0.00557 -2.54857 D13 0.99630 0.00003 0.00000 -0.01089 -0.01094 0.98536 D14 3.13375 0.00006 0.00000 -0.00977 -0.00982 3.12393 D15 -1.12052 0.00004 0.00000 -0.00923 -0.00927 -1.12979 D16 -2.90334 -0.00001 0.00000 -0.02128 -0.02128 -2.92462 D17 -0.76588 0.00002 0.00000 -0.02016 -0.02016 -0.78605 D18 1.26303 0.00000 0.00000 -0.01962 -0.01961 1.24342 D19 2.49009 -0.00004 0.00000 -0.03538 -0.03537 2.45471 D20 0.34658 -0.00001 0.00000 -0.03581 -0.03580 0.31078 D21 -1.66983 -0.00002 0.00000 -0.03491 -0.03493 -1.70476 D22 -1.24915 -0.00005 0.00000 -0.02419 -0.02415 -1.27330 D23 2.89053 -0.00003 0.00000 -0.02463 -0.02457 2.86596 D24 0.87411 -0.00003 0.00000 -0.02372 -0.02370 0.85041 D25 1.29739 0.00004 0.00000 -0.01779 -0.01783 1.27956 D26 -1.90818 0.00003 0.00000 -0.01851 -0.01858 -1.92676 D27 2.61110 0.00005 0.00000 -0.00523 -0.00532 2.60578 D28 -2.48120 0.00001 0.00000 -0.00633 -0.00631 -2.48751 D29 0.59642 0.00001 0.00000 -0.00705 -0.00706 0.58936 D30 -1.16748 0.00002 0.00000 0.00622 0.00620 -1.16129 D31 0.96799 0.00000 0.00000 -0.00268 -0.00274 0.96525 D32 3.10131 -0.00002 0.00000 -0.00270 -0.00273 3.09858 D33 -1.10570 -0.00001 0.00000 -0.00420 -0.00422 -1.10992 D34 -1.17182 -0.00002 0.00000 -0.00345 -0.00349 -1.17530 D35 0.96150 -0.00005 0.00000 -0.00348 -0.00347 0.95802 D36 3.03768 -0.00004 0.00000 -0.00497 -0.00497 3.03271 D37 3.07676 -0.00002 0.00000 -0.00269 -0.00274 3.07402 D38 -1.07311 -0.00004 0.00000 -0.00271 -0.00272 -1.07583 D39 1.00307 -0.00003 0.00000 -0.00421 -0.00422 0.99885 D40 -0.83026 0.00001 0.00000 0.02075 0.02078 -0.80948 D41 -2.96746 0.00003 0.00000 0.02021 0.02021 -2.94725 D42 1.24187 0.00002 0.00000 0.02187 0.02187 1.26374 D43 1.31739 0.00001 0.00000 0.02119 0.02120 1.33859 D44 -0.81982 0.00003 0.00000 0.02065 0.02064 -0.79918 D45 -2.89367 0.00002 0.00000 0.02231 0.02230 -2.87138 D46 -2.93318 0.00002 0.00000 0.02053 0.02057 -2.91261 D47 1.21280 0.00004 0.00000 0.01999 0.02001 1.23281 D48 -0.86105 0.00003 0.00000 0.02165 0.02166 -0.83939 D49 0.46180 0.00007 0.00000 0.01373 0.01365 0.47545 D50 -2.61640 0.00007 0.00000 0.01429 0.01424 -2.60216 D51 -2.84702 0.00001 0.00000 0.01754 0.01750 -2.82953 D52 0.35797 0.00001 0.00000 0.01810 0.01809 0.37606 D53 -1.68495 -0.00004 0.00000 0.00778 0.00784 -1.67710 D54 2.51722 -0.00004 0.00000 -0.00019 -0.00012 2.51710 Item Value Threshold Converged? Maximum Force 0.000194 0.000450 YES RMS Force 0.000046 0.000300 YES Maximum Displacement 0.070167 0.001800 NO RMS Displacement 0.018073 0.001200 NO Predicted change in Energy=-8.234858D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.116106 1.137380 -0.464595 2 6 0 0.132962 1.140697 0.599017 3 6 0 0.082044 -1.179334 0.588966 4 6 0 -1.331504 1.205779 0.269997 5 6 0 -1.320979 -1.228837 0.040508 6 6 0 -1.743833 0.062357 -0.655976 7 1 0 1.539774 2.075713 -0.796614 8 1 0 -1.934989 1.180829 1.197413 9 1 0 -2.035569 -1.460619 0.853704 10 1 0 0.341663 1.830409 1.428737 11 1 0 0.124329 -1.682546 1.565673 12 1 0 -1.551191 2.178788 -0.216230 13 1 0 -1.374595 -2.076930 -0.674308 14 1 0 -2.823899 0.073162 -0.870138 15 1 0 -1.217857 0.157905 -1.626874 16 6 0 1.553223 -0.067273 -0.970456 17 1 0 2.236359 -0.127675 -1.808799 18 6 0 1.235633 -1.227682 -0.216122 19 1 0 1.890266 -2.082881 -0.219686 20 3 0 1.904519 0.089617 1.641382 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.448397 0.000000 3 C 2.747078 2.320612 0.000000 4 C 2.556384 1.502381 2.790810 0.000000 5 C 3.434166 2.835589 1.507226 2.445430 0.000000 6 C 3.061299 2.502035 2.534857 1.528023 1.526786 7 H 1.081758 2.191155 3.826243 3.184129 4.450250 8 H 3.474671 2.153163 3.163701 1.106760 2.742613 9 H 4.291919 3.396209 2.152555 2.818883 1.107091 10 H 2.159805 1.098952 3.135470 2.128927 3.748405 11 H 3.613529 2.984158 1.099531 3.484342 2.149627 12 H 2.874141 2.139773 3.820050 1.109697 3.425028 13 H 4.071776 3.774547 2.126813 3.416101 1.110451 14 H 4.101300 3.470025 3.484571 2.193165 2.187064 15 H 2.785255 2.783017 2.896186 2.170040 2.171140 16 C 1.377736 2.437126 2.415128 3.388368 3.260724 17 H 2.159216 3.439568 3.390624 4.339255 4.157781 18 C 2.381080 2.736705 1.407576 3.570467 2.569460 19 H 3.321052 3.761628 2.177150 4.629781 3.333045 20 Li 2.480835 2.308616 2.457485 3.687595 3.834704 6 7 8 9 10 6 C 0.000000 7 H 3.854277 0.000000 8 H 2.173148 4.104989 0.000000 9 H 2.164186 5.292662 2.665615 0.000000 10 H 3.438216 2.539257 2.378784 4.100337 0.000000 11 H 3.386803 4.659226 3.546170 2.285019 3.522334 12 H 2.170200 3.146670 1.772459 3.824221 2.531833 13 H 2.170995 5.074736 3.798734 1.775260 4.757693 14 H 1.101148 4.801797 2.508357 2.438357 4.288768 15 H 1.108343 3.460035 3.088244 3.072710 3.816560 16 C 3.314556 2.150068 4.292441 4.260095 3.290168 17 H 4.148136 2.522830 5.305623 5.207210 4.231502 18 C 3.276413 3.367772 4.225145 3.449573 3.585619 19 H 4.242531 4.213027 5.224228 4.117227 4.519880 20 Li 4.311504 3.165666 4.016177 4.306735 2.349062 11 12 13 14 15 11 H 0.000000 12 H 4.570825 0.000000 13 H 2.723936 4.283942 0.000000 14 H 4.208056 2.545789 2.600333 0.000000 15 H 3.921872 2.486965 2.434427 1.777415 0.000000 16 C 3.329084 3.905258 3.563501 4.380524 2.856654 17 H 4.273799 4.711855 4.257423 5.150498 3.470772 18 C 2.148649 4.401184 2.782884 4.312741 3.151140 19 H 2.542894 5.477724 3.296366 5.224458 4.081878 20 Li 2.513040 4.444917 4.561681 5.354059 4.520552 16 17 18 19 20 16 C 0.000000 17 H 1.083116 0.000000 18 C 1.420011 2.179010 0.000000 19 H 2.177138 2.543205 1.076997 0.000000 20 Li 2.640024 3.472907 2.373396 2.860687 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 -1.054898 -1.225511 -0.417007 2 6 0 -0.038804 -1.160809 0.613149 3 6 0 -0.159673 1.156648 0.617560 4 6 0 1.414510 -1.115841 0.234986 5 6 0 1.216525 1.312319 0.022937 6 6 0 1.709764 0.059098 -0.696248 7 1 0 -1.419116 -2.191133 -0.741226 8 1 0 2.045509 -1.050444 1.141894 9 1 0 1.939131 1.592716 0.813423 10 1 0 -0.167852 -1.867785 1.444549 11 1 0 -0.205954 1.650971 1.598616 12 1 0 1.688870 -2.067734 -0.265067 13 1 0 1.183190 2.165247 -0.687347 14 1 0 2.779823 0.129226 -0.946411 15 1 0 1.159761 -0.070773 -1.649691 16 6 0 -1.596606 -0.054264 -0.899595 17 1 0 -2.310281 -0.040840 -1.714228 18 6 0 -1.340235 1.123080 -0.148219 19 1 0 -2.055962 1.927486 -0.123974 20 3 0 -1.846875 -0.248418 1.721358 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6384773 1.9278538 1.5373084 Standard basis: VSTO-6G (5D, 7F) There are 47 symmetry adapted cartesian basis functions of A symmetry. There are 47 symmetry adapted basis functions of A symmetry. 47 basis functions, 282 primitive gaussians, 47 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 221.2959681364 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 pm6 TS berny.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999989 -0.001236 0.000681 -0.004428 Ang= -0.53 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) = 0.108620543524 A.U. after 15 cycles NFock= 14 Conv=0.54D-08 -V/T= 1.0039 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 -0.000121115 0.000226096 -0.000137320 2 6 -0.000033745 -0.000119616 0.000062747 3 6 -0.000156758 0.000089349 0.000209175 4 6 0.000013977 0.000005746 -0.000003344 5 6 0.000018702 0.000009026 0.000039497 6 6 0.000053377 0.000038552 -0.000031947 7 1 0.000063152 -0.000017246 0.000116294 8 1 -0.000008002 -0.000025885 -0.000029366 9 1 -0.000008522 -0.000018304 -0.000023320 10 1 -0.000042929 -0.000002613 -0.000070331 11 1 0.000008703 -0.000013095 0.000017262 12 1 0.000024585 0.000007177 0.000000530 13 1 0.000022760 0.000014917 -0.000018313 14 1 -0.000007939 0.000003400 0.000058998 15 1 -0.000045404 0.000001238 -0.000025559 16 6 0.000090922 -0.000208247 -0.000022199 17 1 -0.000030739 -0.000004769 -0.000021843 18 6 0.000218218 0.000066089 -0.000011596 19 1 -0.000023701 0.000002570 -0.000064503 20 3 -0.000035543 -0.000054384 -0.000044863 ------------------------------------------------------------------- Cartesian Forces: Max 0.000226096 RMS 0.000075309 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000196565 RMS 0.000037503 Search for a saddle point. Step number 19 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 11 12 14 15 16 17 18 19 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07207 0.00060 0.00580 0.00743 0.01212 Eigenvalues --- 0.01426 0.01509 0.01882 0.01963 0.02424 Eigenvalues --- 0.02600 0.02950 0.03169 0.03245 0.03439 Eigenvalues --- 0.03586 0.03986 0.04813 0.05133 0.05713 Eigenvalues --- 0.06232 0.06701 0.07165 0.07415 0.07576 Eigenvalues --- 0.09456 0.09723 0.09795 0.10416 0.12282 Eigenvalues --- 0.13299 0.14332 0.14834 0.15462 0.18247 Eigenvalues --- 0.24638 0.25078 0.25492 0.25541 0.25567 Eigenvalues --- 0.26678 0.26776 0.27127 0.27512 0.27696 Eigenvalues --- 0.28409 0.32654 0.34824 0.36819 0.38014 Eigenvalues --- 0.40641 0.43501 0.46989 0.56017 Eigenvectors required to have negative eigenvalues: D27 D5 D26 D1 D11 1 -0.30660 0.29444 -0.26283 0.25412 0.25386 D25 D53 D22 D6 A24 1 -0.22874 -0.21680 0.18070 0.17070 0.16420 RFO step: Lambda0=1.007749427D-07 Lambda=-3.57747939D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00196751 RMS(Int)= 0.00000449 Iteration 2 RMS(Cart)= 0.00000459 RMS(Int)= 0.00000116 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000116 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.73707 0.00004 0.00000 -0.00086 -0.00086 2.73621 R2 2.04423 -0.00003 0.00000 -0.00017 -0.00017 2.04406 R3 2.60354 0.00015 0.00000 0.00110 0.00110 2.60465 R4 4.68810 0.00001 0.00000 -0.00042 -0.00042 4.68768 R5 2.83909 -0.00004 0.00000 0.00003 0.00003 2.83912 R6 2.07672 -0.00006 0.00000 0.00001 0.00001 2.07673 R7 2.84824 -0.00001 0.00000 0.00000 0.00000 2.84824 R8 2.07781 0.00002 0.00000 -0.00004 -0.00004 2.07777 R9 2.65993 0.00020 0.00000 0.00128 0.00128 2.66121 R10 2.88754 -0.00008 0.00000 -0.00031 -0.00031 2.88724 R11 2.09147 -0.00002 0.00000 0.00003 0.00003 2.09150 R12 2.09702 0.00000 0.00000 -0.00002 -0.00002 2.09700 R13 2.88521 0.00001 0.00000 0.00009 0.00009 2.88530 R14 2.09210 -0.00001 0.00000 -0.00010 -0.00010 2.09200 R15 2.09845 0.00000 0.00000 0.00003 0.00003 2.09847 R16 2.08087 0.00000 0.00000 0.00006 0.00006 2.08093 R17 2.09446 0.00000 0.00000 -0.00013 -0.00013 2.09434 R18 2.04679 0.00000 0.00000 -0.00008 -0.00008 2.04671 R19 2.68343 -0.00006 0.00000 -0.00067 -0.00067 2.68276 R20 4.98892 0.00002 0.00000 -0.00047 -0.00047 4.98845 R21 2.03523 -0.00002 0.00000 0.00002 0.00002 2.03525 R22 4.48507 -0.00010 0.00000 -0.00084 -0.00084 4.48423 A1 2.08202 0.00000 0.00000 -0.00037 -0.00037 2.08165 A2 2.07943 -0.00004 0.00000 -0.00006 -0.00006 2.07937 A3 1.15196 0.00000 0.00000 0.00144 0.00144 1.15341 A4 2.11939 0.00004 0.00000 0.00010 0.00010 2.11949 A5 2.09720 -0.00003 0.00000 -0.00563 -0.00563 2.09158 A6 2.09547 0.00002 0.00000 0.00121 0.00121 2.09668 A7 2.01193 0.00000 0.00000 -0.00035 -0.00035 2.01157 A8 1.89999 -0.00004 0.00000 -0.00051 -0.00051 1.89947 A9 1.92198 0.00003 0.00000 0.00022 0.00022 1.92219 A10 2.15752 -0.00007 0.00000 -0.00203 -0.00203 2.15549 A11 2.04974 0.00002 0.00000 -0.00006 -0.00006 2.04968 A12 1.94264 0.00000 0.00000 0.00054 0.00054 1.94318 A13 1.92519 0.00002 0.00000 -0.00023 -0.00023 1.92496 A14 1.90383 -0.00002 0.00000 -0.00028 -0.00028 1.90355 A15 1.92174 -0.00004 0.00000 -0.00071 -0.00070 1.92104 A16 1.91472 0.00003 0.00000 0.00040 0.00040 1.91512 A17 1.85353 0.00001 0.00000 0.00027 0.00027 1.85379 A18 1.97799 0.00004 0.00000 -0.00005 -0.00005 1.97793 A19 1.91817 -0.00002 0.00000 0.00027 0.00027 1.91844 A20 1.87997 0.00000 0.00000 -0.00007 -0.00007 1.87990 A21 1.91067 0.00000 0.00000 0.00017 0.00017 1.91084 A22 1.91651 -0.00002 0.00000 -0.00031 -0.00031 1.91620 A23 1.85643 0.00001 0.00000 -0.00001 -0.00001 1.85643 A24 1.85632 -0.00007 0.00000 -0.00039 -0.00039 1.85592 A25 1.95540 0.00001 0.00000 -0.00049 -0.00049 1.95491 A26 1.91588 0.00002 0.00000 0.00063 0.00063 1.91652 A27 1.94838 0.00001 0.00000 -0.00019 -0.00019 1.94819 A28 1.91886 0.00004 0.00000 0.00035 0.00035 1.91921 A29 1.86948 -0.00001 0.00000 0.00012 0.00012 1.86960 A30 2.13301 0.00003 0.00000 -0.00023 -0.00024 2.13278 A31 2.03590 -0.00004 0.00000 -0.00015 -0.00015 2.03575 A32 2.10210 0.00001 0.00000 0.00044 0.00044 2.10254 A33 2.32558 0.00003 0.00000 0.00049 0.00049 2.32607 A34 2.04774 0.00001 0.00000 0.00018 0.00017 2.04792 A35 2.12624 0.00002 0.00000 -0.00028 -0.00028 2.12596 A36 1.33282 -0.00007 0.00000 -0.00144 -0.00144 1.33139 A37 2.10736 -0.00003 0.00000 0.00020 0.00020 2.10757 A38 1.84628 0.00003 0.00000 0.00268 0.00268 1.84896 A39 1.02449 0.00002 0.00000 0.00019 0.00019 1.02468 D1 1.61306 0.00001 0.00000 0.00757 0.00757 1.62063 D2 -0.71418 0.00005 0.00000 0.00741 0.00741 -0.70677 D3 -1.60094 -0.00003 0.00000 0.00263 0.00263 -1.59831 D4 2.35500 0.00001 0.00000 0.00247 0.00247 2.35747 D5 -2.70860 -0.00003 0.00000 0.00167 0.00167 -2.70693 D6 1.24734 0.00001 0.00000 0.00151 0.00151 1.24886 D7 3.06917 -0.00003 0.00000 -0.00225 -0.00225 3.06692 D8 -0.23894 -0.00004 0.00000 -0.00185 -0.00185 -0.24078 D9 -0.14644 -0.00007 0.00000 -0.00732 -0.00732 -0.15376 D10 2.82864 -0.00008 0.00000 -0.00691 -0.00691 2.82172 D11 1.79480 -0.00002 0.00000 -0.00059 -0.00059 1.79421 D12 -2.54857 -0.00001 0.00000 0.00105 0.00104 -2.54753 D13 0.98536 0.00004 0.00000 0.00014 0.00014 0.98550 D14 3.12393 0.00000 0.00000 -0.00055 -0.00055 3.12338 D15 -1.12979 0.00002 0.00000 -0.00052 -0.00052 -1.13031 D16 -2.92462 0.00001 0.00000 0.00029 0.00029 -2.92432 D17 -0.78605 -0.00002 0.00000 -0.00039 -0.00039 -0.78644 D18 1.24342 -0.00001 0.00000 -0.00037 -0.00037 1.24305 D19 2.45471 0.00001 0.00000 0.00224 0.00224 2.45695 D20 0.31078 0.00000 0.00000 0.00186 0.00186 0.31265 D21 -1.70476 0.00000 0.00000 0.00177 0.00177 -1.70299 D22 -1.27330 -0.00001 0.00000 -0.00087 -0.00087 -1.27417 D23 2.86596 -0.00001 0.00000 -0.00125 -0.00125 2.86471 D24 0.85041 -0.00001 0.00000 -0.00134 -0.00134 0.84907 D25 1.27956 0.00000 0.00000 0.00297 0.00297 1.28253 D26 -1.92676 0.00001 0.00000 0.00469 0.00469 -1.92207 D27 2.60578 0.00002 0.00000 0.00232 0.00232 2.60810 D28 -2.48751 -0.00001 0.00000 -0.00033 -0.00033 -2.48784 D29 0.58936 -0.00001 0.00000 0.00138 0.00138 0.59074 D30 -1.16129 0.00001 0.00000 -0.00099 -0.00099 -1.16227 D31 0.96525 0.00001 0.00000 -0.00003 -0.00003 0.96522 D32 3.09858 -0.00002 0.00000 -0.00082 -0.00082 3.09776 D33 -1.10992 -0.00001 0.00000 -0.00056 -0.00056 -1.11048 D34 -1.17530 0.00001 0.00000 0.00038 0.00038 -1.17492 D35 0.95802 -0.00002 0.00000 -0.00041 -0.00041 0.95762 D36 3.03271 -0.00001 0.00000 -0.00014 -0.00014 3.03257 D37 3.07402 0.00001 0.00000 0.00024 0.00024 3.07426 D38 -1.07583 -0.00002 0.00000 -0.00055 -0.00055 -1.07639 D39 0.99885 -0.00001 0.00000 -0.00029 -0.00029 0.99856 D40 -0.80948 0.00001 0.00000 0.00069 0.00069 -0.80879 D41 -2.94725 0.00003 0.00000 0.00167 0.00167 -2.94558 D42 1.26374 0.00002 0.00000 0.00141 0.00141 1.26514 D43 1.33859 0.00001 0.00000 0.00112 0.00112 1.33971 D44 -0.79918 0.00004 0.00000 0.00210 0.00210 -0.79708 D45 -2.87138 0.00002 0.00000 0.00184 0.00184 -2.86954 D46 -2.91261 0.00000 0.00000 0.00104 0.00104 -2.91157 D47 1.23281 0.00003 0.00000 0.00201 0.00201 1.23483 D48 -0.83939 0.00001 0.00000 0.00175 0.00175 -0.83764 D49 0.47545 -0.00003 0.00000 -0.00148 -0.00148 0.47397 D50 -2.60216 -0.00004 0.00000 -0.00316 -0.00316 -2.60531 D51 -2.82953 -0.00003 0.00000 -0.00115 -0.00115 -2.83067 D52 0.37606 -0.00004 0.00000 -0.00283 -0.00283 0.37323 D53 -1.67710 0.00001 0.00000 -0.00032 -0.00032 -1.67742 D54 2.51710 0.00000 0.00000 0.00056 0.00056 2.51766 Item Value Threshold Converged? Maximum Force 0.000197 0.000450 YES RMS Force 0.000038 0.000300 YES Maximum Displacement 0.010828 0.001800 NO RMS Displacement 0.001967 0.001200 NO Predicted change in Energy=-1.738140D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.116858 1.138229 -0.463926 2 6 0 0.132624 1.141662 0.598053 3 6 0 0.082158 -1.177764 0.590386 4 6 0 -1.331867 1.205603 0.268838 5 6 0 -1.320637 -1.228754 0.041480 6 6 0 -1.744144 0.061630 -0.656209 7 1 0 1.545357 2.076045 -0.790884 8 1 0 -1.935244 1.180261 1.196333 9 1 0 -2.035486 -1.460765 0.854315 10 1 0 0.340225 1.832056 1.427490 11 1 0 0.125190 -1.682089 1.566461 12 1 0 -1.551926 2.178461 -0.217498 13 1 0 -1.373168 -2.077193 -0.673029 14 1 0 -2.824484 0.072054 -0.869175 15 1 0 -1.219184 0.156383 -1.627657 16 6 0 1.553178 -0.066987 -0.970723 17 1 0 2.235717 -0.127198 -1.809510 18 6 0 1.234984 -1.227137 -0.216912 19 1 0 1.887381 -2.084041 -0.223125 20 3 0 1.904929 0.088401 1.640891 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.447940 0.000000 3 C 2.746999 2.319987 0.000000 4 C 2.556899 1.502399 2.789856 0.000000 5 C 3.435030 2.835597 1.507226 2.444977 0.000000 6 C 3.062902 2.502378 2.534852 1.527860 1.526833 7 H 1.081670 2.190441 3.825719 3.187333 4.452914 8 H 3.474702 2.153023 3.161861 1.106777 2.741310 9 H 4.292995 3.396909 2.152710 2.819110 1.107040 10 H 2.159168 1.098958 3.134703 2.128570 3.748072 11 H 3.613872 2.985203 1.099508 3.485054 2.149766 12 H 2.874929 2.139576 3.819313 1.109686 3.424862 13 H 4.072210 3.774133 2.126773 3.415489 1.110464 14 H 4.103064 3.470058 3.484384 2.192695 2.186996 15 H 2.788438 2.784231 2.897094 2.170311 2.171386 16 C 1.378320 2.437184 2.415530 3.388138 3.260839 17 H 2.159572 3.439385 3.391313 4.338611 4.157793 18 C 2.381161 2.736891 1.408252 3.569719 2.568651 19 H 3.321855 3.762800 2.177606 4.628967 3.330602 20 Li 2.480614 2.310397 2.455449 3.688837 3.833704 6 7 8 9 10 6 C 0.000000 7 H 3.859640 0.000000 8 H 2.172502 4.106829 0.000000 9 H 2.164312 5.295105 2.664966 0.000000 10 H 3.438139 2.536347 2.378241 4.100635 0.000000 11 H 3.387510 4.658059 3.546186 2.285751 3.523460 12 H 2.170343 3.151575 1.772641 3.824471 2.531051 13 H 2.170822 5.077505 3.797559 1.775226 4.757113 14 H 1.101180 4.808078 2.507029 2.437719 4.288084 15 H 1.108275 3.468137 3.088039 3.072735 3.817533 16 C 3.314784 2.150579 4.291952 4.260503 3.290751 17 H 4.147897 2.523584 5.304853 5.207450 4.231989 18 C 3.275531 3.367014 4.224118 3.449359 3.586546 19 H 4.240216 4.212558 5.223312 4.115608 4.522614 20 Li 4.311973 3.161257 4.017054 4.306447 2.352482 11 12 13 14 15 11 H 0.000000 12 H 4.571551 0.000000 13 H 2.723325 4.283696 0.000000 14 H 4.208315 2.545788 2.600780 0.000000 15 H 3.922972 2.487582 2.433903 1.777468 0.000000 16 C 3.329415 3.905260 3.562730 4.381046 2.857874 17 H 4.274247 4.711349 4.256538 5.150686 3.471287 18 C 2.149195 4.400564 2.780844 4.311916 3.150757 19 H 2.543521 5.477024 3.291449 5.221857 4.079578 20 Li 2.511503 4.446550 4.559599 5.354255 4.521958 16 17 18 19 20 16 C 0.000000 17 H 1.083074 0.000000 18 C 1.419658 2.178922 0.000000 19 H 2.176948 2.543067 1.077007 0.000000 20 Li 2.639773 3.472919 2.372951 2.862581 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 -1.056770 -1.225264 -0.416028 2 6 0 -0.039540 -1.161370 0.612413 3 6 0 -0.158560 1.155554 0.618828 4 6 0 1.413737 -1.116690 0.234006 5 6 0 1.217412 1.311301 0.023703 6 6 0 1.710002 0.058355 -0.696506 7 1 0 -1.426586 -2.190458 -0.734849 8 1 0 2.044694 -1.051347 1.140967 9 1 0 1.940537 1.591402 0.813748 10 1 0 -0.168088 -1.868682 1.443613 11 1 0 -0.205192 1.651146 1.599201 12 1 0 1.687543 -2.068747 -0.266015 13 1 0 1.183759 2.164402 -0.686380 14 1 0 2.780403 0.127831 -0.945529 15 1 0 1.160782 -0.070292 -1.650487 16 6 0 -1.596671 -0.052968 -0.899756 17 1 0 -2.309769 -0.039157 -1.714832 18 6 0 -1.338567 1.124052 -0.149133 19 1 0 -2.051524 1.931008 -0.127713 20 3 0 -1.847607 -0.244975 1.721039 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6387432 1.9277497 1.5372224 Standard basis: VSTO-6G (5D, 7F) There are 47 symmetry adapted cartesian basis functions of A symmetry. There are 47 symmetry adapted basis functions of A symmetry. 47 basis functions, 282 primitive gaussians, 47 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 221.2938474318 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 pm6 TS berny.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000005 -0.000014 0.000438 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) = 0.108618812342 A.U. after 14 cycles NFock= 13 Conv=0.30D-08 -V/T= 1.0039 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 0.000072344 0.000009422 0.000026490 2 6 -0.000065169 -0.000197645 -0.000064328 3 6 0.000009971 0.000128860 0.000028386 4 6 -0.000005973 0.000044889 0.000023461 5 6 0.000009625 -0.000018482 0.000008379 6 6 0.000004410 0.000002492 -0.000006147 7 1 -0.000005068 -0.000015748 -0.000052854 8 1 -0.000017954 0.000027611 -0.000003393 9 1 -0.000003824 -0.000010213 -0.000005162 10 1 0.000005725 -0.000068099 0.000035462 11 1 0.000005553 0.000060060 0.000002821 12 1 0.000019992 0.000000114 -0.000010611 13 1 0.000006943 0.000000253 -0.000006416 14 1 -0.000008218 -0.000007524 0.000016490 15 1 -0.000014057 0.000010219 -0.000010244 16 6 -0.000098270 -0.000105711 0.000135218 17 1 0.000020462 0.000004803 0.000017384 18 6 0.000121367 0.000141940 -0.000029702 19 1 -0.000032185 0.000011217 -0.000053516 20 3 -0.000025675 -0.000018459 -0.000051717 ------------------------------------------------------------------- Cartesian Forces: Max 0.000197645 RMS 0.000053659 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000207950 RMS 0.000036904 Search for a saddle point. Step number 20 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 11 12 14 15 16 17 18 19 20 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07343 0.00049 0.00586 0.00699 0.01236 Eigenvalues --- 0.01456 0.01520 0.01862 0.01971 0.02442 Eigenvalues --- 0.02609 0.02945 0.03179 0.03237 0.03436 Eigenvalues --- 0.03585 0.03968 0.04818 0.05151 0.05722 Eigenvalues --- 0.06230 0.06701 0.07166 0.07415 0.07577 Eigenvalues --- 0.09456 0.09726 0.09795 0.10412 0.12278 Eigenvalues --- 0.13313 0.14327 0.14804 0.15478 0.18214 Eigenvalues --- 0.24639 0.25076 0.25492 0.25541 0.25567 Eigenvalues --- 0.26681 0.26772 0.27117 0.27511 0.27695 Eigenvalues --- 0.28411 0.32653 0.34825 0.36807 0.37997 Eigenvalues --- 0.40629 0.43507 0.46978 0.56031 Eigenvectors required to have negative eigenvalues: D27 D26 D5 D11 D25 1 0.32498 0.29291 -0.28580 -0.25572 0.24819 D53 D1 D22 A24 D13 1 0.21463 -0.20278 -0.19051 -0.16728 0.16609 RFO step: Lambda0=6.591458179D-07 Lambda=-6.80858236D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00115658 RMS(Int)= 0.00000088 Iteration 2 RMS(Cart)= 0.00000091 RMS(Int)= 0.00000022 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.73621 0.00003 0.00000 -0.00037 -0.00037 2.73584 R2 2.04406 0.00000 0.00000 0.00007 0.00007 2.04413 R3 2.60465 -0.00009 0.00000 -0.00002 -0.00002 2.60463 R4 4.68768 -0.00004 0.00000 -0.00018 -0.00018 4.68750 R5 2.83912 0.00000 0.00000 -0.00020 -0.00020 2.83893 R6 2.07673 -0.00001 0.00000 0.00003 0.00003 2.07676 R7 2.84824 0.00002 0.00000 -0.00020 -0.00020 2.84805 R8 2.07777 -0.00002 0.00000 -0.00004 -0.00004 2.07773 R9 2.66121 0.00002 0.00000 -0.00023 -0.00023 2.66098 R10 2.88724 -0.00005 0.00000 -0.00001 -0.00001 2.88723 R11 2.09150 0.00001 0.00000 -0.00002 -0.00002 2.09149 R12 2.09700 0.00000 0.00000 0.00010 0.00010 2.09710 R13 2.88530 -0.00003 0.00000 0.00008 0.00008 2.88537 R14 2.09200 0.00000 0.00000 0.00003 0.00003 2.09203 R15 2.09847 0.00000 0.00000 0.00009 0.00009 2.09856 R16 2.08093 0.00000 0.00000 0.00008 0.00008 2.08101 R17 2.09434 0.00000 0.00000 -0.00002 -0.00002 2.09431 R18 2.04671 0.00000 0.00000 0.00010 0.00010 2.04681 R19 2.68276 -0.00021 0.00000 -0.00054 -0.00054 2.68222 R20 4.98845 0.00000 0.00000 0.00107 0.00107 4.98952 R21 2.03525 -0.00003 0.00000 0.00006 0.00006 2.03531 R22 4.48423 -0.00009 0.00000 0.00073 0.00073 4.48496 A1 2.08165 0.00005 0.00000 0.00066 0.00066 2.08232 A2 2.07937 -0.00005 0.00000 0.00015 0.00015 2.07952 A3 1.15341 -0.00004 0.00000 -0.00055 -0.00055 1.15285 A4 2.11949 -0.00001 0.00000 -0.00082 -0.00082 2.11867 A5 2.09158 -0.00001 0.00000 0.00019 0.00019 2.09177 A6 2.09668 0.00001 0.00000 0.00050 0.00050 2.09719 A7 2.01157 0.00002 0.00000 0.00024 0.00024 2.01181 A8 1.89947 -0.00004 0.00000 -0.00015 -0.00015 1.89933 A9 1.92219 0.00000 0.00000 -0.00007 -0.00007 1.92212 A10 2.15549 -0.00003 0.00000 0.00053 0.00053 2.15602 A11 2.04968 0.00002 0.00000 -0.00001 -0.00001 2.04966 A12 1.94318 -0.00002 0.00000 0.00021 0.00021 1.94339 A13 1.92496 0.00001 0.00000 0.00031 0.00031 1.92527 A14 1.90355 0.00000 0.00000 -0.00044 -0.00044 1.90312 A15 1.92104 0.00000 0.00000 0.00011 0.00011 1.92115 A16 1.91512 0.00002 0.00000 -0.00011 -0.00011 1.91501 A17 1.85379 -0.00001 0.00000 -0.00011 -0.00011 1.85369 A18 1.97793 0.00001 0.00000 0.00062 0.00062 1.97855 A19 1.91844 0.00000 0.00000 -0.00005 -0.00005 1.91838 A20 1.87990 -0.00001 0.00000 -0.00023 -0.00023 1.87967 A21 1.91084 -0.00001 0.00000 -0.00011 -0.00011 1.91073 A22 1.91620 0.00001 0.00000 -0.00020 -0.00020 1.91600 A23 1.85643 0.00000 0.00000 -0.00007 -0.00007 1.85635 A24 1.85592 -0.00010 0.00000 0.00040 0.00040 1.85632 A25 1.95491 0.00003 0.00000 -0.00020 -0.00020 1.95471 A26 1.91652 0.00003 0.00000 -0.00003 -0.00003 1.91648 A27 1.94819 0.00003 0.00000 -0.00034 -0.00034 1.94785 A28 1.91921 0.00003 0.00000 0.00016 0.00016 1.91937 A29 1.86960 -0.00002 0.00000 0.00002 0.00002 1.86962 A30 2.13278 0.00001 0.00000 -0.00037 -0.00037 2.13240 A31 2.03575 -0.00001 0.00000 0.00041 0.00040 2.03616 A32 2.10254 0.00000 0.00000 -0.00016 -0.00016 2.10237 A33 2.32607 0.00001 0.00000 0.00028 0.00028 2.32635 A34 2.04792 -0.00001 0.00000 0.00050 0.00050 2.04841 A35 2.12596 0.00003 0.00000 -0.00006 -0.00006 2.12590 A36 1.33139 -0.00007 0.00000 -0.00130 -0.00130 1.33009 A37 2.10757 -0.00001 0.00000 -0.00045 -0.00045 2.10712 A38 1.84896 0.00000 0.00000 0.00102 0.00102 1.84998 A39 1.02468 -0.00005 0.00000 -0.00004 -0.00004 1.02464 D1 1.62063 -0.00007 0.00000 0.00083 0.00083 1.62147 D2 -0.70677 -0.00003 0.00000 0.00018 0.00018 -0.70659 D3 -1.59831 -0.00006 0.00000 0.00078 0.00078 -1.59753 D4 2.35747 -0.00003 0.00000 0.00013 0.00013 2.35760 D5 -2.70693 -0.00011 0.00000 0.00066 0.00066 -2.70627 D6 1.24886 -0.00007 0.00000 0.00000 0.00000 1.24886 D7 3.06692 -0.00001 0.00000 0.00026 0.00026 3.06718 D8 -0.24078 -0.00004 0.00000 -0.00065 -0.00065 -0.24144 D9 -0.15376 0.00000 0.00000 0.00027 0.00027 -0.15349 D10 2.82172 -0.00003 0.00000 -0.00064 -0.00064 2.82108 D11 1.79421 -0.00003 0.00000 0.00092 0.00092 1.79513 D12 -2.54753 0.00002 0.00000 0.00141 0.00141 -2.54612 D13 0.98550 0.00003 0.00000 0.00087 0.00087 0.98636 D14 3.12338 0.00002 0.00000 0.00137 0.00137 3.12475 D15 -1.13031 0.00002 0.00000 0.00116 0.00116 -1.12915 D16 -2.92432 0.00001 0.00000 0.00162 0.00162 -2.92271 D17 -0.78644 0.00001 0.00000 0.00212 0.00212 -0.78432 D18 1.24305 0.00001 0.00000 0.00191 0.00191 1.24496 D19 2.45695 -0.00001 0.00000 0.00091 0.00091 2.45786 D20 0.31265 0.00000 0.00000 0.00065 0.00065 0.31329 D21 -1.70299 0.00000 0.00000 0.00089 0.00089 -1.70210 D22 -1.27417 -0.00003 0.00000 0.00164 0.00164 -1.27253 D23 2.86471 -0.00002 0.00000 0.00138 0.00138 2.86609 D24 0.84907 -0.00002 0.00000 0.00162 0.00162 0.85069 D25 1.28253 0.00004 0.00000 -0.00046 -0.00046 1.28207 D26 -1.92207 0.00004 0.00000 -0.00061 -0.00061 -1.92269 D27 2.60810 0.00009 0.00000 -0.00107 -0.00108 2.60703 D28 -2.48784 0.00001 0.00000 0.00032 0.00032 -2.48752 D29 0.59074 0.00001 0.00000 0.00017 0.00017 0.59091 D30 -1.16227 0.00006 0.00000 -0.00029 -0.00030 -1.16257 D31 0.96522 -0.00001 0.00000 -0.00091 -0.00091 0.96431 D32 3.09776 -0.00002 0.00000 -0.00119 -0.00119 3.09657 D33 -1.11048 0.00000 0.00000 -0.00131 -0.00131 -1.11179 D34 -1.17492 -0.00001 0.00000 -0.00153 -0.00153 -1.17645 D35 0.95762 -0.00002 0.00000 -0.00181 -0.00181 0.95581 D36 3.03257 0.00000 0.00000 -0.00193 -0.00193 3.03064 D37 3.07426 -0.00001 0.00000 -0.00140 -0.00140 3.07286 D38 -1.07639 -0.00002 0.00000 -0.00168 -0.00168 -1.07806 D39 0.99856 -0.00001 0.00000 -0.00180 -0.00180 0.99676 D40 -0.80879 -0.00001 0.00000 -0.00032 -0.00032 -0.80911 D41 -2.94558 0.00001 0.00000 -0.00013 -0.00013 -2.94571 D42 1.26514 -0.00001 0.00000 -0.00004 -0.00004 1.26510 D43 1.33971 0.00000 0.00000 -0.00003 -0.00003 1.33968 D44 -0.79708 0.00001 0.00000 0.00016 0.00016 -0.79692 D45 -2.86954 -0.00001 0.00000 0.00024 0.00024 -2.86930 D46 -2.91157 -0.00001 0.00000 -0.00030 -0.00030 -2.91187 D47 1.23483 0.00001 0.00000 -0.00011 -0.00011 1.23471 D48 -0.83764 -0.00001 0.00000 -0.00002 -0.00002 -0.83766 D49 0.47397 0.00000 0.00000 -0.00021 -0.00021 0.47376 D50 -2.60531 0.00000 0.00000 -0.00007 -0.00007 -2.60538 D51 -2.83067 -0.00003 0.00000 -0.00113 -0.00113 -2.83180 D52 0.37323 -0.00003 0.00000 -0.00099 -0.00099 0.37224 D53 -1.67742 0.00001 0.00000 -0.00141 -0.00141 -1.67883 D54 2.51766 0.00000 0.00000 -0.00098 -0.00098 2.51668 Item Value Threshold Converged? Maximum Force 0.000208 0.000450 YES RMS Force 0.000037 0.000300 YES Maximum Displacement 0.005136 0.001800 NO RMS Displacement 0.001157 0.001200 YES Predicted change in Energy=-1.086432D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.117298 1.138525 -0.463496 2 6 0 0.132497 1.142108 0.597690 3 6 0 0.082639 -1.178707 0.589872 4 6 0 -1.331841 1.206014 0.268262 5 6 0 -1.320504 -1.228848 0.042067 6 6 0 -1.744525 0.061351 -0.655741 7 1 0 1.547018 2.075893 -0.790249 8 1 0 -1.935600 1.182209 1.195538 9 1 0 -2.034835 -1.460504 0.855481 10 1 0 0.339679 1.832068 1.427612 11 1 0 0.126184 -1.683703 1.565551 12 1 0 -1.551143 2.178496 -0.219286 13 1 0 -1.373895 -2.077456 -0.672251 14 1 0 -2.825123 0.071438 -0.867634 15 1 0 -1.220551 0.155821 -1.627734 16 6 0 1.553362 -0.066633 -0.970621 17 1 0 2.236655 -0.126341 -1.808898 18 6 0 1.235144 -1.227028 -0.217738 19 1 0 1.887791 -2.083775 -0.224830 20 3 0 1.902211 0.087928 1.642005 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.447743 0.000000 3 C 2.747665 2.321363 0.000000 4 C 2.557010 1.502296 2.791250 0.000000 5 C 3.435538 2.835729 1.507121 2.445372 0.000000 6 C 3.063869 2.502467 2.535315 1.527855 1.526874 7 H 1.081706 2.190708 3.826429 3.188254 4.453846 8 H 3.474836 2.153151 3.164497 1.106767 2.742633 9 H 4.293086 3.396670 2.152592 2.819458 1.107057 10 H 2.159162 1.098971 3.135704 2.128383 3.747685 11 H 3.614458 2.986972 1.099485 3.487013 2.149605 12 H 2.874327 2.139204 3.820313 1.109738 3.425127 13 H 4.073347 3.774594 2.126545 3.415774 1.110512 14 H 4.104228 3.470018 3.484575 2.192582 2.186819 15 H 2.790465 2.784962 2.897765 2.170274 2.171528 16 C 1.378308 2.437111 2.415547 3.388046 3.261194 17 H 2.159387 3.439202 3.391365 4.338655 4.158723 18 C 2.381203 2.737437 1.408132 3.570056 2.568820 19 H 3.321721 3.763497 2.177489 4.629457 3.330959 20 Li 2.480519 2.309496 2.454016 3.687326 3.831396 6 7 8 9 10 6 C 0.000000 7 H 3.861441 0.000000 8 H 2.172571 4.107390 0.000000 9 H 2.164281 5.295677 2.666349 0.000000 10 H 3.437980 2.536932 2.377619 4.099594 0.000000 11 H 3.388053 4.658662 3.549833 2.285611 3.524947 12 H 2.170298 3.152003 1.772604 3.825102 2.531303 13 H 2.170746 5.078973 3.798627 1.775229 4.757114 14 H 1.101223 4.810348 2.506340 2.437319 4.287650 15 H 1.108262 3.470950 3.087982 3.072771 3.818279 16 C 3.315357 2.150115 4.292401 4.260596 3.290837 17 H 4.149072 2.522515 5.305342 5.208122 4.231888 18 C 3.275698 3.366649 4.225564 3.449503 3.587074 19 H 4.240397 4.211729 5.225171 4.116130 4.523387 20 Li 4.310340 3.161333 4.015667 4.303091 2.351487 11 12 13 14 15 11 H 0.000000 12 H 4.573363 0.000000 13 H 2.722688 4.283658 0.000000 14 H 4.208458 2.546188 2.600382 0.000000 15 H 3.923597 2.486811 2.433925 1.777505 0.000000 16 C 3.329252 3.904236 3.563883 4.381872 2.859349 17 H 4.273917 4.710260 4.258508 5.152349 3.473429 18 C 2.149061 4.400113 2.781527 4.312093 3.151317 19 H 2.543380 5.476609 3.292236 5.222039 4.079916 20 Li 2.509740 4.445282 4.558239 5.352219 4.521885 16 17 18 19 20 16 C 0.000000 17 H 1.083127 0.000000 18 C 1.419370 2.178607 0.000000 19 H 2.176443 2.542149 1.077039 0.000000 20 Li 2.640340 3.473686 2.373338 2.863839 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 -1.057239 -1.225679 -0.415150 2 6 0 -0.039238 -1.161706 0.612245 3 6 0 -0.159038 1.156556 0.618220 4 6 0 1.413793 -1.117014 0.233304 5 6 0 1.217244 1.311431 0.023851 6 6 0 1.710209 0.058615 -0.696415 7 1 0 -1.428340 -2.190577 -0.733497 8 1 0 2.045433 -1.053020 1.139874 9 1 0 1.940063 1.591277 0.814290 10 1 0 -0.167177 -1.868436 1.444052 11 1 0 -0.206042 1.652926 1.598156 12 1 0 1.686695 -2.068812 -0.267819 13 1 0 1.184259 2.164657 -0.686188 14 1 0 2.780822 0.128438 -0.944617 15 1 0 1.161725 -0.069834 -1.650832 16 6 0 -1.597036 -0.053509 -0.899269 17 1 0 -2.311011 -0.040401 -1.713659 18 6 0 -1.338828 1.123880 -0.149806 19 1 0 -2.052072 1.930646 -0.129220 20 3 0 -1.844521 -0.244102 1.722528 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6379484 1.9279560 1.5370203 Standard basis: VSTO-6G (5D, 7F) There are 47 symmetry adapted cartesian basis functions of A symmetry. There are 47 symmetry adapted basis functions of A symmetry. 47 basis functions, 282 primitive gaussians, 47 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 221.2852938218 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 pm6 TS berny.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000100 -0.000130 -0.000034 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) = 0.108618792645 A.U. after 13 cycles NFock= 12 Conv=0.96D-08 -V/T= 1.0039 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 -0.000019100 0.000040108 0.000000303 2 6 0.000032713 0.000039527 0.000018989 3 6 -0.000003782 -0.000028607 0.000013634 4 6 -0.000007963 -0.000006005 -0.000017770 5 6 -0.000006769 0.000007677 -0.000016291 6 6 -0.000002498 -0.000014167 0.000011868 7 1 -0.000017944 0.000021085 0.000010888 8 1 0.000001371 0.000004881 -0.000000121 9 1 -0.000000567 -0.000002565 -0.000002453 10 1 0.000008986 0.000006646 -0.000001639 11 1 -0.000002878 -0.000007323 0.000001627 12 1 0.000001227 -0.000005829 -0.000007899 13 1 0.000003233 0.000004810 -0.000001817 14 1 0.000001328 -0.000001457 0.000001888 15 1 -0.000003058 -0.000002631 0.000000901 16 6 0.000029416 -0.000020048 -0.000038095 17 1 -0.000000462 0.000000572 0.000002425 18 6 -0.000024569 -0.000027436 0.000006188 19 1 0.000000650 -0.000008318 -0.000000432 20 3 0.000010668 -0.000000919 0.000017806 ------------------------------------------------------------------- Cartesian Forces: Max 0.000040108 RMS 0.000014728 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000058330 RMS 0.000011800 Search for a saddle point. Step number 21 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 11 12 14 15 16 17 18 19 20 21 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 Eigenvalues --- -0.07704 -0.00017 0.00402 0.00699 0.01246 Eigenvalues --- 0.01446 0.01548 0.01844 0.01996 0.02440 Eigenvalues --- 0.02626 0.02941 0.03196 0.03245 0.03435 Eigenvalues --- 0.03587 0.03958 0.04823 0.05196 0.05788 Eigenvalues --- 0.06230 0.06701 0.07166 0.07416 0.07583 Eigenvalues --- 0.09456 0.09734 0.09790 0.10410 0.12255 Eigenvalues --- 0.13327 0.14317 0.14810 0.15517 0.18240 Eigenvalues --- 0.24640 0.25074 0.25492 0.25541 0.25567 Eigenvalues --- 0.26682 0.26775 0.27122 0.27509 0.27695 Eigenvalues --- 0.28411 0.32653 0.34831 0.36806 0.37994 Eigenvalues --- 0.40629 0.43519 0.46979 0.55990 Eigenvectors required to have negative eigenvalues: D27 D5 D26 D11 D25 1 0.32607 -0.29333 0.29067 -0.25173 0.24109 D53 D1 D22 A24 D24 1 0.21810 -0.20994 -0.19849 -0.17514 -0.16042 RFO step: Lambda0=1.738296780D-08 Lambda=-1.70412720D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.11256775 RMS(Int)= 0.00520274 Iteration 2 RMS(Cart)= 0.00689399 RMS(Int)= 0.00153804 Iteration 3 RMS(Cart)= 0.00000952 RMS(Int)= 0.00153802 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00153802 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.73584 -0.00002 0.00000 -0.02024 -0.02088 2.71496 R2 2.04413 0.00001 0.00000 0.00012 0.00012 2.04425 R3 2.60463 0.00006 0.00000 0.01753 0.01701 2.62163 R4 4.68750 0.00002 0.00000 -0.08200 -0.08204 4.60546 R5 2.83893 0.00002 0.00000 0.00708 0.00727 2.84619 R6 2.07676 0.00000 0.00000 -0.00222 -0.00222 2.07453 R7 2.84805 0.00000 0.00000 -0.00757 -0.00780 2.84025 R8 2.07773 0.00000 0.00000 0.00267 0.00267 2.08039 R9 2.66098 0.00001 0.00000 0.00982 0.01043 2.67141 R10 2.88723 0.00002 0.00000 -0.00035 0.00057 2.88779 R11 2.09149 0.00000 0.00000 -0.00147 -0.00147 2.09002 R12 2.09710 0.00000 0.00000 0.00235 0.00235 2.09945 R13 2.88537 0.00000 0.00000 -0.00775 -0.00775 2.87763 R14 2.09203 0.00000 0.00000 -0.00015 -0.00015 2.09188 R15 2.09856 0.00000 0.00000 0.00116 0.00116 2.09972 R16 2.08101 0.00000 0.00000 0.00088 0.00088 2.08189 R17 2.09431 0.00000 0.00000 0.00025 0.00025 2.09456 R18 2.04681 0.00000 0.00000 0.00132 0.00132 2.04814 R19 2.68222 0.00004 0.00000 -0.01790 -0.01865 2.66357 R20 4.98952 0.00000 0.00000 -0.00421 -0.00242 4.98710 R21 2.03531 0.00001 0.00000 0.00693 0.00693 2.04223 R22 4.48496 0.00002 0.00000 0.07850 0.07680 4.56176 A1 2.08232 -0.00002 0.00000 -0.00687 -0.00378 2.07853 A2 2.07952 0.00000 0.00000 -0.00750 -0.01170 2.06783 A3 1.15285 0.00001 0.00000 0.03241 0.03138 1.18423 A4 2.11867 0.00002 0.00000 0.01488 0.01598 2.13466 A5 2.09177 0.00001 0.00000 -0.06374 -0.06325 2.02852 A6 2.09719 -0.00002 0.00000 -0.01724 -0.01683 2.08036 A7 2.01181 -0.00001 0.00000 0.01614 0.01644 2.02825 A8 1.89933 0.00003 0.00000 0.01197 0.01257 1.91190 A9 1.92212 0.00001 0.00000 -0.00854 -0.00824 1.91388 A10 2.15602 -0.00001 0.00000 0.00068 0.00148 2.15751 A11 2.04966 0.00001 0.00000 -0.01200 -0.01275 2.03691 A12 1.94339 0.00001 0.00000 0.02409 0.01962 1.96301 A13 1.92527 0.00000 0.00000 0.00100 0.00123 1.92650 A14 1.90312 0.00000 0.00000 -0.01843 -0.01602 1.88709 A15 1.92115 0.00000 0.00000 0.00308 0.00485 1.92600 A16 1.91501 -0.00001 0.00000 -0.01333 -0.01269 1.90232 A17 1.85369 0.00000 0.00000 0.00206 0.00147 1.85516 A18 1.97855 0.00000 0.00000 -0.00881 -0.01510 1.96345 A19 1.91838 0.00000 0.00000 0.00806 0.00972 1.92811 A20 1.87967 0.00000 0.00000 -0.00365 -0.00139 1.87828 A21 1.91073 0.00000 0.00000 0.00522 0.00712 1.91785 A22 1.91600 0.00000 0.00000 0.00004 0.00160 1.91760 A23 1.85635 0.00000 0.00000 -0.00051 -0.00133 1.85502 A24 1.85632 0.00003 0.00000 0.00820 0.00596 1.86229 A25 1.95471 -0.00001 0.00000 -0.00478 -0.00375 1.95096 A26 1.91648 -0.00001 0.00000 -0.00188 -0.00162 1.91486 A27 1.94785 -0.00001 0.00000 -0.00170 0.00000 1.94785 A28 1.91937 -0.00001 0.00000 -0.00146 -0.00184 1.91752 A29 1.86962 0.00000 0.00000 0.00148 0.00111 1.87073 A30 2.13240 0.00000 0.00000 -0.01533 -0.01425 2.11815 A31 2.03616 0.00001 0.00000 0.01160 0.00945 2.04560 A32 2.10237 0.00000 0.00000 -0.00172 -0.00097 2.10140 A33 2.32635 -0.00001 0.00000 -0.01799 -0.01781 2.30854 A34 2.04841 0.00000 0.00000 0.03529 0.03092 2.07933 A35 2.12590 0.00000 0.00000 -0.02565 -0.02239 2.10351 A36 1.33009 0.00002 0.00000 -0.06337 -0.06270 1.26739 A37 2.10712 0.00000 0.00000 -0.01008 -0.00904 2.09807 A38 1.84998 0.00000 0.00000 0.09079 0.09067 1.94066 A39 1.02464 0.00002 0.00000 0.00571 0.00436 1.02900 D1 1.62147 0.00001 0.00000 0.07837 0.08029 1.70176 D2 -0.70659 0.00000 0.00000 0.05899 0.05907 -0.64752 D3 -1.59753 0.00002 0.00000 0.08626 0.08859 -1.50894 D4 2.35760 0.00000 0.00000 0.06688 0.06736 2.42496 D5 -2.70627 0.00003 0.00000 0.01905 0.02086 -2.68541 D6 1.24886 0.00002 0.00000 -0.00032 -0.00037 1.24849 D7 3.06718 0.00000 0.00000 -0.02869 -0.02957 3.03761 D8 -0.24144 0.00001 0.00000 -0.06552 -0.06474 -0.30618 D9 -0.15349 0.00000 0.00000 -0.02165 -0.02194 -0.17543 D10 2.82108 0.00001 0.00000 -0.05848 -0.05712 2.76396 D11 1.79513 0.00000 0.00000 -0.02795 -0.03126 1.76388 D12 -2.54612 -0.00002 0.00000 -0.00556 -0.00756 -2.55368 D13 0.98636 0.00001 0.00000 0.13972 0.13806 1.12442 D14 3.12475 0.00001 0.00000 0.16093 0.15903 -2.99940 D15 -1.12915 0.00001 0.00000 0.15324 0.15224 -0.97691 D16 -2.92271 0.00000 0.00000 0.16081 0.16074 -2.76197 D17 -0.78432 0.00000 0.00000 0.18201 0.18171 -0.60261 D18 1.24496 0.00000 0.00000 0.17433 0.17492 1.41988 D19 2.45786 0.00000 0.00000 0.19160 0.19084 2.64870 D20 0.31329 0.00000 0.00000 0.18504 0.18514 0.49843 D21 -1.70210 0.00000 0.00000 0.18343 0.18236 -1.51975 D22 -1.27253 0.00001 0.00000 0.15335 0.15392 -1.11861 D23 2.86609 0.00000 0.00000 0.14678 0.14822 3.01430 D24 0.85069 0.00000 0.00000 0.14517 0.14543 0.99612 D25 1.28207 -0.00001 0.00000 0.08865 0.08721 1.36928 D26 -1.92269 0.00000 0.00000 0.08032 0.07815 -1.84454 D27 2.60703 -0.00002 0.00000 0.00642 0.00283 2.60986 D28 -2.48752 0.00000 0.00000 0.04931 0.04976 -2.43776 D29 0.59091 0.00000 0.00000 0.04098 0.04069 0.63160 D30 -1.16257 -0.00001 0.00000 -0.03293 -0.03462 -1.19719 D31 0.96431 0.00000 0.00000 -0.05743 -0.05961 0.90470 D32 3.09657 0.00000 0.00000 -0.05697 -0.05792 3.03864 D33 -1.11179 0.00000 0.00000 -0.05939 -0.05997 -1.17176 D34 -1.17645 0.00000 0.00000 -0.07735 -0.07849 -1.25494 D35 0.95581 0.00000 0.00000 -0.07689 -0.07681 0.87901 D36 3.03064 0.00000 0.00000 -0.07931 -0.07885 2.95179 D37 3.07286 0.00000 0.00000 -0.07381 -0.07563 2.99723 D38 -1.07806 0.00000 0.00000 -0.07336 -0.07395 -1.15201 D39 0.99676 0.00000 0.00000 -0.07578 -0.07599 0.92077 D40 -0.80911 0.00001 0.00000 -0.09212 -0.09087 -0.89998 D41 -2.94571 0.00000 0.00000 -0.09059 -0.09017 -3.03588 D42 1.26510 0.00001 0.00000 -0.09041 -0.09035 1.17475 D43 1.33968 0.00001 0.00000 -0.08397 -0.08366 1.25602 D44 -0.79692 0.00000 0.00000 -0.08244 -0.08296 -0.87988 D45 -2.86930 0.00001 0.00000 -0.08226 -0.08314 -2.95244 D46 -2.91187 0.00001 0.00000 -0.08156 -0.08021 -2.99208 D47 1.23471 0.00000 0.00000 -0.08002 -0.07951 1.15521 D48 -0.83766 0.00001 0.00000 -0.07985 -0.07969 -0.91735 D49 0.47376 0.00000 0.00000 -0.07057 -0.07306 0.40070 D50 -2.60538 -0.00001 0.00000 -0.06172 -0.06352 -2.66890 D51 -2.83180 0.00001 0.00000 -0.10815 -0.10925 -2.94105 D52 0.37224 0.00000 0.00000 -0.09930 -0.09970 0.27254 D53 -1.67883 0.00000 0.00000 -0.06897 -0.06775 -1.74658 D54 2.51668 0.00000 0.00000 -0.01922 -0.01696 2.49972 Item Value Threshold Converged? Maximum Force 0.000058 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.425166 0.001800 NO RMS Displacement 0.112006 0.001200 NO Predicted change in Energy=-5.028161D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.152957 1.189123 -0.378604 2 6 0 0.118913 1.147058 0.617931 3 6 0 0.100242 -1.194971 0.577034 4 6 0 -1.322036 1.214089 0.184767 5 6 0 -1.336398 -1.233177 0.137032 6 6 0 -1.736905 0.005373 -0.653176 7 1 0 1.641251 2.130887 -0.590444 8 1 0 -1.984254 1.317809 1.064497 9 1 0 -2.005654 -1.355369 1.010279 10 1 0 0.267796 1.785636 1.498390 11 1 0 0.219230 -1.776741 1.504051 12 1 0 -1.458869 2.136693 -0.418854 13 1 0 -1.472311 -2.140950 -0.489127 14 1 0 -2.815842 0.013164 -0.875773 15 1 0 -1.202129 0.022073 -1.623886 16 6 0 1.545463 -0.000262 -0.975200 17 1 0 2.251120 -0.012722 -1.797740 18 6 0 1.193545 -1.197091 -0.319119 19 1 0 1.794369 -2.085825 -0.449819 20 3 0 1.871972 0.034058 1.643358 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.436696 0.000000 3 C 2.775853 2.342460 0.000000 4 C 2.538425 1.506140 2.824945 0.000000 5 C 3.511453 2.831027 1.502995 2.447773 0.000000 6 C 3.134957 2.522542 2.515820 1.528155 1.522774 7 H 1.081770 2.178440 3.846953 3.197271 4.551103 8 H 3.455603 2.156824 3.301031 1.105991 2.790598 9 H 4.287220 3.306035 2.155974 2.784047 1.106975 10 H 2.159269 1.097797 3.124258 2.140056 3.679669 11 H 3.634912 3.056775 1.100897 3.614011 2.141070 12 H 2.778695 2.131595 3.810854 1.110982 3.417606 13 H 4.241891 3.816880 2.122381 3.425347 1.111126 14 H 4.169103 3.482765 3.474735 2.190530 2.183551 15 H 2.908464 2.834869 2.832210 2.169448 2.166683 16 C 1.387308 2.426819 2.434219 3.323059 3.325997 17 H 2.159709 3.424451 3.415193 4.266479 4.254779 18 C 2.387300 2.743707 1.413650 3.520772 2.570989 19 H 3.337929 3.794572 2.172123 4.583025 3.297439 20 Li 2.437107 2.315920 2.405532 3.704275 3.764112 6 7 8 9 10 6 C 0.000000 7 H 3.991702 0.000000 8 H 2.175792 4.067458 0.000000 9 H 2.165855 5.293034 2.673814 0.000000 10 H 3.437645 2.523649 2.340696 3.908036 0.000000 11 H 3.414092 4.656030 3.824238 2.317644 3.562713 12 H 2.162114 3.104870 1.773959 3.812597 2.603928 13 H 2.168785 5.287072 3.826075 1.774770 4.732471 14 H 1.101688 4.942858 2.481589 2.467079 4.276346 15 H 1.108396 3.687806 3.085134 3.079257 3.875493 16 C 3.298131 2.167720 4.284457 4.288224 3.307644 17 H 4.149060 2.534673 5.282150 5.273310 4.246427 18 C 3.185130 3.368901 4.282233 3.468029 3.613449 19 H 4.109059 4.221835 5.306211 4.135895 4.595015 20 Li 4.277720 3.072426 4.105311 4.167407 2.379585 11 12 13 14 15 11 H 0.000000 12 H 4.672103 0.000000 13 H 2.639454 4.278242 0.000000 14 H 4.251939 2.561157 2.568031 0.000000 15 H 3.878142 2.447373 2.457508 1.778714 0.000000 16 C 3.325876 3.728553 3.731725 4.362459 2.823217 17 H 4.259362 4.503924 4.483945 5.150224 3.457798 18 C 2.146912 4.261380 2.833119 4.224899 2.987981 19 H 2.528676 5.330495 3.267381 5.083428 3.847164 20 Li 2.455597 4.446156 4.523536 5.321848 4.486104 16 17 18 19 20 16 C 0.000000 17 H 1.083827 0.000000 18 C 1.409499 2.169681 0.000000 19 H 2.165076 2.514612 1.080704 0.000000 20 Li 2.639059 3.462239 2.413981 2.980154 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 -1.181643 -1.192505 -0.313193 2 6 0 -0.107264 -1.151936 0.639781 3 6 0 -0.088375 1.190105 0.599656 4 6 0 1.314497 -1.219817 0.147393 5 6 0 1.328884 1.227468 0.100681 6 6 0 1.695374 -0.010865 -0.706201 7 1 0 -1.679047 -2.133738 -0.505278 8 1 0 2.012421 -1.324659 0.998937 9 1 0 2.033757 1.348538 0.945601 10 1 0 -0.220157 -1.790991 1.525231 11 1 0 -0.168473 1.771342 1.531172 12 1 0 1.425510 -2.142121 -0.461961 13 1 0 1.439548 2.135557 -0.529976 14 1 0 2.764184 -0.019361 -0.973203 15 1 0 1.120925 -0.026483 -1.653991 16 6 0 -1.597492 -0.002405 -0.892293 17 1 0 -2.336529 0.011171 -1.684959 18 6 0 -1.217778 1.193699 -0.250547 19 1 0 -1.822760 2.082999 -0.355732 20 3 0 -1.815532 -0.038238 1.737499 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6156443 1.9439854 1.5352777 Standard basis: VSTO-6G (5D, 7F) There are 47 symmetry adapted cartesian basis functions of A symmetry. There are 47 symmetry adapted basis functions of A symmetry. 47 basis functions, 282 primitive gaussians, 47 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 221.2022380247 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 pm6 TS berny.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999375 0.006002 -0.003099 0.034709 Ang= 4.05 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) = 0.109013061677 A.U. after 17 cycles NFock= 16 Conv=0.23D-08 -V/T= 1.0040 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 0.000187999 -0.001174088 0.000569705 2 6 -0.003431805 0.002403954 -0.002107202 3 6 0.000282036 -0.000855246 0.001297066 4 6 0.000462651 -0.000031982 0.000575779 5 6 0.000406109 -0.000259677 0.000598052 6 6 -0.000975758 0.001339397 -0.000498459 7 1 0.001094722 -0.001455203 -0.000780524 8 1 0.000067834 -0.000751865 -0.000016236 9 1 0.000219026 0.000175441 0.000133333 10 1 -0.000453098 0.000041471 0.000081447 11 1 -0.000075342 -0.000644474 -0.000363875 12 1 -0.000354673 0.000437425 0.000700188 13 1 -0.000192109 -0.000092645 0.000062434 14 1 0.000048077 0.000256030 -0.000178122 15 1 0.000067330 0.000055343 -0.000182152 16 6 0.001020369 0.000758714 0.000852681 17 1 -0.000651587 -0.000107791 -0.000671763 18 6 0.000847581 -0.000092805 -0.001981062 19 1 0.000541759 0.000670684 0.000907309 20 3 0.000888881 -0.000672683 0.001001402 ------------------------------------------------------------------- Cartesian Forces: Max 0.003431805 RMS 0.000898244 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002944993 RMS 0.000659700 Search for a saddle point. Step number 22 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 16 17 21 22 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 Eigenvalues --- -0.07710 0.00014 0.00432 0.00754 0.01245 Eigenvalues --- 0.01479 0.01547 0.01843 0.02002 0.02439 Eigenvalues --- 0.02632 0.02943 0.03211 0.03245 0.03435 Eigenvalues --- 0.03587 0.03964 0.04829 0.05221 0.05792 Eigenvalues --- 0.06235 0.06703 0.07166 0.07417 0.07589 Eigenvalues --- 0.09462 0.09729 0.09795 0.10415 0.12279 Eigenvalues --- 0.13415 0.14320 0.14847 0.15535 0.18266 Eigenvalues --- 0.24652 0.25084 0.25493 0.25542 0.25567 Eigenvalues --- 0.26686 0.26789 0.27131 0.27517 0.27695 Eigenvalues --- 0.28420 0.32657 0.34889 0.36863 0.38023 Eigenvalues --- 0.40655 0.43572 0.47024 0.56013 Eigenvectors required to have negative eigenvalues: D27 D26 D5 D11 D25 1 0.33745 0.29029 -0.28701 -0.24046 0.23546 D53 D1 D22 A24 D3 1 0.23467 -0.20848 -0.19712 -0.17562 -0.16298 RFO step: Lambda0=3.950269770D-05 Lambda=-6.65627933D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03433388 RMS(Int)= 0.00070948 Iteration 2 RMS(Cart)= 0.00088971 RMS(Int)= 0.00018160 Iteration 3 RMS(Cart)= 0.00000027 RMS(Int)= 0.00018160 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71496 0.00186 0.00000 0.00028 0.00016 2.71512 R2 2.04425 -0.00062 0.00000 -0.00118 -0.00118 2.04307 R3 2.62163 -0.00061 0.00000 0.00022 0.00019 2.62182 R4 4.60546 0.00140 0.00000 0.01065 0.01082 4.61628 R5 2.84619 -0.00096 0.00000 -0.00549 -0.00559 2.84060 R6 2.07453 0.00003 0.00000 0.00130 0.00130 2.07583 R7 2.84025 0.00082 0.00000 0.00436 0.00445 2.84470 R8 2.08039 0.00003 0.00000 -0.00225 -0.00225 2.07814 R9 2.67141 0.00096 0.00000 0.00655 0.00668 2.67809 R10 2.88779 -0.00037 0.00000 -0.00118 -0.00115 2.88664 R11 2.09002 -0.00012 0.00000 0.00146 0.00146 2.09148 R12 2.09945 0.00003 0.00000 -0.00177 -0.00177 2.09768 R13 2.87763 0.00198 0.00000 0.00750 0.00752 2.88515 R14 2.09188 -0.00005 0.00000 0.00036 0.00036 2.09224 R15 2.09972 0.00006 0.00000 -0.00166 -0.00166 2.09807 R16 2.08189 -0.00001 0.00000 -0.00145 -0.00145 2.08044 R17 2.09456 0.00019 0.00000 -0.00002 -0.00002 2.09454 R18 2.04814 0.00009 0.00000 -0.00008 -0.00008 2.04806 R19 2.66357 -0.00041 0.00000 -0.00354 -0.00363 2.65993 R20 4.98710 -0.00009 0.00000 -0.02085 -0.02082 4.96628 R21 2.04223 -0.00036 0.00000 -0.00341 -0.00341 2.03882 R22 4.56176 0.00010 0.00000 -0.02680 -0.02696 4.53480 A1 2.07853 0.00058 0.00000 0.01583 0.01605 2.09459 A2 2.06783 0.00094 0.00000 0.01010 0.00985 2.07768 A3 1.18423 0.00181 0.00000 0.01966 0.01940 1.20363 A4 2.13466 -0.00149 0.00000 -0.02606 -0.02603 2.10862 A5 2.02852 -0.00030 0.00000 0.00013 -0.00018 2.02834 A6 2.08036 0.00294 0.00000 0.03136 0.03118 2.11153 A7 2.02825 -0.00013 0.00000 -0.00217 -0.00247 2.02578 A8 1.91190 -0.00178 0.00000 -0.00402 -0.00416 1.90774 A9 1.91388 -0.00030 0.00000 0.00063 0.00066 1.91454 A10 2.15751 0.00117 0.00000 -0.00896 -0.00890 2.14861 A11 2.03691 -0.00061 0.00000 -0.00001 -0.00014 2.03677 A12 1.96301 -0.00043 0.00000 -0.00975 -0.01050 1.95250 A13 1.92650 -0.00002 0.00000 -0.00173 -0.00172 1.92478 A14 1.88709 0.00032 0.00000 0.00749 0.00785 1.89494 A15 1.92600 0.00005 0.00000 -0.00652 -0.00637 1.91963 A16 1.90232 0.00023 0.00000 0.01310 0.01331 1.91564 A17 1.85516 -0.00012 0.00000 -0.00153 -0.00160 1.85356 A18 1.96345 0.00102 0.00000 0.00526 0.00463 1.96808 A19 1.92811 -0.00051 0.00000 -0.00714 -0.00695 1.92116 A20 1.87828 -0.00018 0.00000 0.00491 0.00509 1.88337 A21 1.91785 -0.00021 0.00000 -0.00546 -0.00533 1.91252 A22 1.91760 -0.00031 0.00000 0.00127 0.00145 1.91905 A23 1.85502 0.00015 0.00000 0.00121 0.00114 1.85616 A24 1.86229 0.00004 0.00000 -0.01254 -0.01304 1.84925 A25 1.95096 -0.00018 0.00000 0.00355 0.00371 1.95467 A26 1.91486 0.00002 0.00000 0.00311 0.00324 1.91810 A27 1.94785 0.00029 0.00000 0.00337 0.00365 1.95150 A28 1.91752 -0.00012 0.00000 0.00228 0.00230 1.91982 A29 1.87073 -0.00005 0.00000 0.00043 0.00033 1.87105 A30 2.11815 0.00015 0.00000 0.00250 0.00249 2.12064 A31 2.04560 0.00019 0.00000 -0.00279 -0.00293 2.04267 A32 2.10140 -0.00025 0.00000 0.00383 0.00384 2.10524 A33 2.30854 -0.00036 0.00000 0.00329 0.00341 2.31196 A34 2.07933 0.00010 0.00000 -0.01258 -0.01286 2.06647 A35 2.10351 0.00001 0.00000 0.00453 0.00475 2.10826 A36 1.26739 0.00010 0.00000 0.01633 0.01640 1.28379 A37 2.09807 -0.00015 0.00000 0.00778 0.00782 2.10589 A38 1.94066 -0.00050 0.00000 -0.02695 -0.02685 1.91381 A39 1.02900 -0.00034 0.00000 0.00025 0.00014 1.02914 D1 1.70176 -0.00013 0.00000 0.00091 0.00119 1.70295 D2 -0.64752 -0.00062 0.00000 -0.02850 -0.02850 -0.67603 D3 -1.50894 0.00038 0.00000 -0.00228 -0.00186 -1.51081 D4 2.42496 -0.00012 0.00000 -0.03169 -0.03156 2.39340 D5 -2.68541 0.00020 0.00000 0.00607 0.00637 -2.67904 D6 1.24849 -0.00029 0.00000 -0.02334 -0.02333 1.22516 D7 3.03761 -0.00130 0.00000 -0.01894 -0.01894 3.01867 D8 -0.30618 -0.00083 0.00000 0.00109 0.00125 -0.30493 D9 -0.17543 -0.00069 0.00000 -0.02043 -0.02025 -0.19569 D10 2.76396 -0.00022 0.00000 -0.00040 -0.00006 2.76390 D11 1.76388 0.00025 0.00000 0.00203 0.00166 1.76553 D12 -2.55368 0.00164 0.00000 0.02720 0.02703 -2.52665 D13 1.12442 -0.00097 0.00000 -0.06283 -0.06292 1.06151 D14 -2.99940 -0.00124 0.00000 -0.07965 -0.07986 -3.07927 D15 -0.97691 -0.00120 0.00000 -0.07815 -0.07823 -1.05514 D16 -2.76197 0.00000 0.00000 -0.03576 -0.03562 -2.79759 D17 -0.60261 -0.00027 0.00000 -0.05258 -0.05257 -0.65518 D18 1.41988 -0.00023 0.00000 -0.05108 -0.05093 1.36895 D19 2.64870 0.00002 0.00000 -0.03326 -0.03341 2.61530 D20 0.49843 -0.00005 0.00000 -0.02466 -0.02467 0.47376 D21 -1.51975 0.00015 0.00000 -0.02508 -0.02519 -1.54494 D22 -1.11861 0.00013 0.00000 -0.04596 -0.04601 -1.16462 D23 3.01430 0.00006 0.00000 -0.03735 -0.03727 2.97703 D24 0.99612 0.00026 0.00000 -0.03778 -0.03780 0.95833 D25 1.36928 -0.00047 0.00000 -0.00338 -0.00353 1.36575 D26 -1.84454 -0.00100 0.00000 -0.00745 -0.00762 -1.85216 D27 2.60986 -0.00046 0.00000 0.01631 0.01592 2.62577 D28 -2.43776 -0.00019 0.00000 -0.01699 -0.01698 -2.45475 D29 0.63160 -0.00072 0.00000 -0.02106 -0.02107 0.61053 D30 -1.19719 -0.00018 0.00000 0.00270 0.00247 -1.19472 D31 0.90470 -0.00038 0.00000 0.04094 0.04068 0.94538 D32 3.03864 -0.00010 0.00000 0.03896 0.03881 3.07745 D33 -1.17176 -0.00027 0.00000 0.04375 0.04369 -1.12807 D34 -1.25494 -0.00008 0.00000 0.05509 0.05498 -1.19996 D35 0.87901 0.00019 0.00000 0.05312 0.05311 0.93211 D36 2.95179 0.00003 0.00000 0.05791 0.05799 3.00978 D37 2.99723 -0.00010 0.00000 0.05299 0.05279 3.05002 D38 -1.15201 0.00018 0.00000 0.05102 0.05092 -1.10109 D39 0.92077 0.00001 0.00000 0.05581 0.05580 0.97657 D40 -0.89998 0.00007 0.00000 0.01080 0.01089 -0.88909 D41 -3.03588 0.00009 0.00000 0.01264 0.01270 -3.02318 D42 1.17475 0.00005 0.00000 0.00850 0.00847 1.18322 D43 1.25602 -0.00003 0.00000 0.00127 0.00126 1.25728 D44 -0.87988 -0.00001 0.00000 0.00310 0.00306 -0.87682 D45 -2.95244 -0.00005 0.00000 -0.00104 -0.00116 -2.95360 D46 -2.99208 -0.00016 0.00000 0.00028 0.00037 -2.99171 D47 1.15521 -0.00013 0.00000 0.00211 0.00217 1.15738 D48 -0.91735 -0.00017 0.00000 -0.00203 -0.00205 -0.91940 D49 0.40070 -0.00079 0.00000 0.00796 0.00782 0.40851 D50 -2.66890 -0.00028 0.00000 0.01215 0.01203 -2.65687 D51 -2.94105 -0.00027 0.00000 0.02764 0.02767 -2.91338 D52 0.27254 0.00024 0.00000 0.03183 0.03188 0.30442 D53 -1.74658 0.00015 0.00000 0.02843 0.02849 -1.71809 D54 2.49972 0.00003 0.00000 0.01481 0.01500 2.51472 Item Value Threshold Converged? Maximum Force 0.002945 0.000450 NO RMS Force 0.000660 0.000300 NO Maximum Displacement 0.143116 0.001800 NO RMS Displacement 0.034338 0.001200 NO Predicted change in Energy=-3.358086D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.148081 1.175191 -0.397167 2 6 0 0.112180 1.155668 0.598252 3 6 0 0.097008 -1.177809 0.587099 4 6 0 -1.338117 1.211074 0.206943 5 6 0 -1.331520 -1.225712 0.114772 6 6 0 -1.738027 0.022334 -0.665045 7 1 0 1.647196 2.102961 -0.640072 8 1 0 -1.977723 1.250433 1.109316 9 1 0 -2.012460 -1.362655 0.976969 10 1 0 0.275669 1.793307 1.477657 11 1 0 0.196897 -1.745344 1.523730 12 1 0 -1.519969 2.157943 -0.343120 13 1 0 -1.450108 -2.126516 -0.523306 14 1 0 -2.813766 0.026111 -0.899131 15 1 0 -1.192598 0.061281 -1.629156 16 6 0 1.552256 -0.021016 -0.972174 17 1 0 2.247044 -0.043430 -1.803653 18 6 0 1.205450 -1.205552 -0.295513 19 1 0 1.812295 -2.092325 -0.392421 20 3 0 1.902672 0.042914 1.631618 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.436778 0.000000 3 C 2.758649 2.333553 0.000000 4 C 2.558792 1.503181 2.812627 0.000000 5 C 3.489246 2.826480 1.505350 2.438538 0.000000 6 C 3.119368 2.510703 2.524988 1.527545 1.526756 7 H 1.081146 2.187942 3.830468 3.228775 4.530188 8 H 3.470706 2.153569 3.236291 1.106762 2.745540 9 H 4.279945 3.316544 2.153143 2.769794 1.107166 10 H 2.158271 1.098483 3.106855 2.134951 3.681710 11 H 3.622723 3.046236 1.099705 3.581983 2.142717 12 H 2.843802 2.134162 3.821932 1.110045 3.419693 13 H 4.203304 3.804125 2.127584 3.418379 1.110250 14 H 4.155548 3.475516 3.482945 2.192048 2.189090 15 H 2.870082 2.803832 2.847844 2.171280 2.171850 16 C 1.387409 2.434059 2.426365 3.355983 3.308914 17 H 2.161241 3.429961 3.409569 4.297634 4.228979 18 C 2.383603 2.751257 1.417186 3.544330 2.570011 19 H 3.334347 3.797536 2.176696 4.603996 3.300278 20 Li 2.442833 2.347750 2.416942 3.727870 3.790809 6 7 8 9 10 6 C 0.000000 7 H 3.973584 0.000000 8 H 2.171184 4.114268 0.000000 9 H 2.165576 5.293241 2.616667 0.000000 10 H 3.432564 2.541997 2.346948 3.930180 0.000000 11 H 3.414579 4.647027 3.724968 2.307955 3.539828 12 H 2.170717 3.181531 1.772762 3.792069 2.583119 13 H 2.172681 5.243606 3.787824 1.774978 4.727280 14 H 1.100920 4.927535 2.496355 2.467896 4.279803 15 H 1.108385 3.634718 3.087026 3.080852 3.848118 16 C 3.304871 2.151880 4.290681 4.278592 3.305014 17 H 4.145063 2.514107 5.292271 5.255053 4.245812 18 C 3.210657 3.355610 4.258872 3.463934 3.605798 19 H 4.141364 4.205831 5.271952 4.127517 4.577832 20 Li 4.304623 3.077278 4.097361 4.210991 2.394727 11 12 13 14 15 11 H 0.000000 12 H 4.654933 0.000000 13 H 2.654858 4.288815 0.000000 14 H 4.251164 2.554949 2.575773 0.000000 15 H 3.890408 2.481340 2.464887 1.778302 0.000000 16 C 3.322625 3.818657 3.694429 4.366888 2.823584 17 H 4.262756 4.601042 4.432546 5.141478 3.445657 18 C 2.148999 4.329350 2.819939 4.246816 3.022268 19 H 2.530126 5.401036 3.265207 5.113215 3.898322 20 Li 2.473697 4.481898 4.537759 5.352547 4.495963 16 17 18 19 20 16 C 0.000000 17 H 1.083785 0.000000 18 C 1.407576 2.170237 0.000000 19 H 2.166576 2.525579 1.078897 0.000000 20 Li 2.628044 3.453568 2.399712 2.943493 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 -1.142007 -1.211203 -0.333619 2 6 0 -0.068942 -1.162649 0.620585 3 6 0 -0.119502 1.170338 0.611309 4 6 0 1.365933 -1.177450 0.172850 5 6 0 1.287573 1.258194 0.083577 6 6 0 1.698044 0.021986 -0.712844 7 1 0 -1.624087 -2.152591 -0.557815 8 1 0 2.041172 -1.198851 1.049501 9 1 0 1.997596 1.414179 0.918654 10 1 0 -0.180032 -1.804580 1.505034 11 1 0 -0.198541 1.734891 1.551725 12 1 0 1.552562 -2.118878 -0.384897 13 1 0 1.355885 2.161939 -0.557697 14 1 0 2.763495 0.048315 -0.988786 15 1 0 1.116651 -0.032253 -1.654947 16 6 0 -1.601654 -0.026802 -0.891132 17 1 0 -2.328766 -0.023879 -1.694805 18 6 0 -1.261937 1.167005 -0.227289 19 1 0 -1.896675 2.036439 -0.299477 20 3 0 -1.848103 -0.100414 1.724295 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6317872 1.9316592 1.5315340 Standard basis: VSTO-6G (5D, 7F) There are 47 symmetry adapted cartesian basis functions of A symmetry. There are 47 symmetry adapted basis functions of A symmetry. 47 basis functions, 282 primitive gaussians, 47 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 221.1974078057 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 pm6 TS berny.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999902 -0.001690 0.000809 -0.013907 Ang= -1.61 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) = 0.108711505625 A.U. after 16 cycles NFock= 15 Conv=0.67D-08 -V/T= 1.0039 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 -0.000278730 0.000313600 -0.000248350 2 6 0.000558608 -0.000689883 -0.000079687 3 6 0.000056781 0.000252615 -0.000394222 4 6 0.000021399 0.000059744 -0.000174936 5 6 0.000127673 0.000235589 0.000018104 6 6 0.000222059 -0.000105927 0.000252105 7 1 -0.000166062 0.000169288 0.000526422 8 1 -0.000025469 -0.000071552 0.000013697 9 1 -0.000024700 -0.000130943 -0.000042087 10 1 0.000023332 0.000193334 -0.000146033 11 1 -0.000022995 0.000141621 0.000123761 12 1 0.000050451 0.000018712 0.000018807 13 1 0.000036080 0.000062422 -0.000076467 14 1 -0.000009415 0.000002795 0.000000103 15 1 -0.000005930 -0.000025646 0.000041817 16 6 -0.000217888 -0.000339053 -0.000214690 17 1 0.000022997 0.000013414 -0.000048490 18 6 -0.000374289 -0.000049379 0.000425317 19 1 0.000108998 0.000002858 0.000054846 20 3 -0.000102899 -0.000053608 -0.000050017 ------------------------------------------------------------------- Cartesian Forces: Max 0.000689883 RMS 0.000205022 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000651226 RMS 0.000133515 Search for a saddle point. Step number 23 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 11 15 16 17 18 19 20 21 22 23 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 Eigenvalues --- -0.07760 -0.00001 0.00379 0.00745 0.01251 Eigenvalues --- 0.01460 0.01571 0.01867 0.02001 0.02409 Eigenvalues --- 0.02650 0.02947 0.03229 0.03242 0.03434 Eigenvalues --- 0.03587 0.03955 0.04836 0.05273 0.05812 Eigenvalues --- 0.06237 0.06702 0.07167 0.07417 0.07589 Eigenvalues --- 0.09461 0.09760 0.09810 0.10422 0.12250 Eigenvalues --- 0.13411 0.14320 0.14858 0.15524 0.18245 Eigenvalues --- 0.24651 0.25084 0.25493 0.25542 0.25567 Eigenvalues --- 0.26687 0.26789 0.27132 0.27515 0.27697 Eigenvalues --- 0.28420 0.32654 0.34883 0.36855 0.38029 Eigenvalues --- 0.40663 0.43611 0.47022 0.56049 Eigenvectors required to have negative eigenvalues: D27 D26 D5 D11 D25 1 0.33390 0.28996 -0.28545 -0.23985 0.23557 D53 D1 D22 A24 D3 1 0.23200 -0.20945 -0.19991 -0.17831 -0.16417 RFO step: Lambda0=1.404080915D-06 Lambda=-2.57126584D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.13297243 RMS(Int)= 0.01303584 Iteration 2 RMS(Cart)= 0.01562663 RMS(Int)= 0.00267546 Iteration 3 RMS(Cart)= 0.00018414 RMS(Int)= 0.00266987 Iteration 4 RMS(Cart)= 0.00000041 RMS(Int)= 0.00266987 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71512 -0.00065 0.00000 0.03320 0.03284 2.74796 R2 2.04307 -0.00005 0.00000 0.00128 0.00128 2.04435 R3 2.62182 0.00020 0.00000 -0.02834 -0.02870 2.59312 R4 4.61628 -0.00011 0.00000 0.12678 0.12571 4.74199 R5 2.84060 -0.00009 0.00000 -0.00256 -0.00198 2.83862 R6 2.07583 0.00000 0.00000 0.00190 0.00190 2.07774 R7 2.84470 -0.00029 0.00000 0.00520 0.00438 2.84908 R8 2.07814 0.00003 0.00000 0.00001 0.00001 2.07815 R9 2.67809 -0.00038 0.00000 -0.03251 -0.03241 2.64569 R10 2.88664 -0.00021 0.00000 -0.00081 0.00069 2.88733 R11 2.09148 0.00002 0.00000 0.00035 0.00035 2.09183 R12 2.09768 0.00000 0.00000 -0.00181 -0.00181 2.09587 R13 2.88515 -0.00035 0.00000 -0.00103 -0.00054 2.88461 R14 2.09224 0.00000 0.00000 -0.00027 -0.00027 2.09197 R15 2.09807 -0.00001 0.00000 0.00069 0.00069 2.09876 R16 2.08044 0.00001 0.00000 0.00039 0.00039 2.08083 R17 2.09454 -0.00004 0.00000 0.00026 0.00026 2.09481 R18 2.04806 0.00005 0.00000 -0.00213 -0.00213 2.04592 R19 2.65993 -0.00003 0.00000 0.04049 0.03923 2.69916 R20 4.96628 0.00016 0.00000 0.03900 0.04248 5.00876 R21 2.03882 0.00005 0.00000 -0.00539 -0.00539 2.03343 R22 4.53480 -0.00023 0.00000 -0.09306 -0.09585 4.43895 A1 2.09459 -0.00023 0.00000 -0.03373 -0.02620 2.06838 A2 2.07768 -0.00016 0.00000 0.00631 -0.00192 2.07576 A3 1.20363 -0.00026 0.00000 -0.08761 -0.08880 1.11483 A4 2.10862 0.00038 0.00000 0.02598 0.02654 2.13516 A5 2.02834 -0.00007 0.00000 0.09917 0.09771 2.12604 A6 2.11153 -0.00027 0.00000 -0.02720 -0.02744 2.08409 A7 2.02578 -0.00002 0.00000 -0.02482 -0.02627 1.99951 A8 1.90774 0.00011 0.00000 -0.01451 -0.01582 1.89192 A9 1.91454 0.00007 0.00000 0.01426 0.01304 1.92758 A10 2.14861 -0.00020 0.00000 0.01262 0.01270 2.16131 A11 2.03677 0.00009 0.00000 0.02434 0.02320 2.05997 A12 1.95250 -0.00003 0.00000 -0.01726 -0.02318 1.92932 A13 1.92478 0.00008 0.00000 0.00051 0.00053 1.92531 A14 1.89494 -0.00008 0.00000 0.01353 0.01710 1.91204 A15 1.91963 -0.00008 0.00000 -0.00001 0.00277 1.92240 A16 1.91564 0.00009 0.00000 0.00254 0.00308 1.91871 A17 1.85356 0.00002 0.00000 0.00193 0.00111 1.85467 A18 1.96808 -0.00004 0.00000 0.01980 0.00998 1.97806 A19 1.92116 0.00004 0.00000 -0.00576 -0.00348 1.91768 A20 1.88337 0.00000 0.00000 -0.00639 -0.00254 1.88083 A21 1.91252 0.00001 0.00000 -0.00328 0.00083 1.91335 A22 1.91905 0.00001 0.00000 -0.00595 -0.00462 1.91442 A23 1.85616 -0.00002 0.00000 0.00039 -0.00091 1.85525 A24 1.84925 -0.00010 0.00000 0.00991 0.00883 1.85808 A25 1.95467 0.00004 0.00000 0.00316 0.00423 1.95890 A26 1.91810 0.00003 0.00000 -0.00424 -0.00473 1.91337 A27 1.95150 -0.00001 0.00000 -0.00406 -0.00205 1.94945 A28 1.91982 0.00005 0.00000 -0.00211 -0.00358 1.91625 A29 1.87105 -0.00001 0.00000 -0.00280 -0.00296 1.86809 A30 2.12064 0.00004 0.00000 0.01975 0.02199 2.14262 A31 2.04267 -0.00013 0.00000 -0.01046 -0.01433 2.02834 A32 2.10524 0.00007 0.00000 -0.00518 -0.00348 2.10176 A33 2.31196 0.00010 0.00000 0.02737 0.02726 2.33922 A34 2.06647 -0.00006 0.00000 -0.02567 -0.03446 2.03201 A35 2.10826 0.00008 0.00000 0.02698 0.03321 2.14147 A36 1.28379 -0.00014 0.00000 0.08149 0.08098 1.36477 A37 2.10589 -0.00001 0.00000 -0.00011 0.00221 2.10810 A38 1.91381 -0.00003 0.00000 -0.11934 -0.11964 1.79416 A39 1.02914 0.00003 0.00000 -0.00590 -0.00814 1.02100 D1 1.70295 0.00001 0.00000 -0.12998 -0.12738 1.57558 D2 -0.67603 0.00019 0.00000 -0.03360 -0.03473 -0.71075 D3 -1.51081 -0.00015 0.00000 -0.15155 -0.14751 -1.65831 D4 2.39340 0.00004 0.00000 -0.05518 -0.05486 2.33854 D5 -2.67904 -0.00015 0.00000 -0.04851 -0.04432 -2.72337 D6 1.22516 0.00003 0.00000 0.04787 0.04832 1.27349 D7 3.01867 0.00013 0.00000 0.08193 0.08000 3.09867 D8 -0.30493 0.00000 0.00000 0.10652 0.10740 -0.19752 D9 -0.19569 -0.00006 0.00000 0.05763 0.05676 -0.13892 D10 2.76390 -0.00018 0.00000 0.08221 0.08417 2.84807 D11 1.76553 -0.00005 0.00000 0.05219 0.04896 1.81449 D12 -2.52665 -0.00040 0.00000 -0.03817 -0.04407 -2.57073 D13 1.06151 0.00016 0.00000 -0.13173 -0.13467 0.92683 D14 -3.07927 0.00010 0.00000 -0.14342 -0.14665 3.05727 D15 -1.05514 0.00012 0.00000 -0.13303 -0.13503 -1.19017 D16 -2.79759 -0.00005 0.00000 -0.22592 -0.22591 -3.02350 D17 -0.65518 -0.00011 0.00000 -0.23761 -0.23789 -0.89307 D18 1.36895 -0.00009 0.00000 -0.22722 -0.22627 1.14268 D19 2.61530 -0.00009 0.00000 -0.26681 -0.26619 2.34910 D20 0.47376 -0.00009 0.00000 -0.27228 -0.27175 0.20201 D21 -1.54494 -0.00010 0.00000 -0.26609 -0.26741 -1.81235 D22 -1.16462 -0.00011 0.00000 -0.17938 -0.17590 -1.34052 D23 2.97703 -0.00012 0.00000 -0.18485 -0.18146 2.79557 D24 0.95833 -0.00012 0.00000 -0.17866 -0.17712 0.78121 D25 1.36575 0.00002 0.00000 -0.14744 -0.14928 1.21647 D26 -1.85216 0.00001 0.00000 -0.12980 -0.13346 -1.98562 D27 2.62577 0.00014 0.00000 -0.02940 -0.03417 2.59160 D28 -2.45475 -0.00002 0.00000 -0.05812 -0.05641 -2.51116 D29 0.61053 -0.00003 0.00000 -0.04048 -0.04059 0.56994 D30 -1.19472 0.00010 0.00000 0.05992 0.05870 -1.13602 D31 0.94538 0.00009 0.00000 0.04719 0.04320 0.98858 D32 3.07745 0.00004 0.00000 0.05056 0.04908 3.12653 D33 -1.12807 0.00007 0.00000 0.04626 0.04492 -1.08315 D34 -1.19996 0.00006 0.00000 0.05851 0.05640 -1.14356 D35 0.93211 0.00001 0.00000 0.06188 0.06227 0.99438 D36 3.00978 0.00004 0.00000 0.05758 0.05811 3.06789 D37 3.05002 0.00003 0.00000 0.05468 0.05160 3.10163 D38 -1.10109 -0.00002 0.00000 0.05805 0.05748 -1.04361 D39 0.97657 0.00001 0.00000 0.05375 0.05332 1.02990 D40 -0.88909 -0.00002 0.00000 0.12315 0.12509 -0.76400 D41 -3.02318 0.00000 0.00000 0.11520 0.11529 -2.90789 D42 1.18322 -0.00001 0.00000 0.12268 0.12262 1.30585 D43 1.25728 0.00001 0.00000 0.12712 0.12821 1.38549 D44 -0.87682 0.00003 0.00000 0.11916 0.11841 -0.75841 D45 -2.95360 0.00002 0.00000 0.12665 0.12574 -2.82785 D46 -2.99171 0.00000 0.00000 0.12224 0.12492 -2.86679 D47 1.15738 0.00002 0.00000 0.11428 0.11512 1.27250 D48 -0.91940 0.00001 0.00000 0.12177 0.12246 -0.79695 D49 0.40851 0.00013 0.00000 0.11965 0.11473 0.52324 D50 -2.65687 0.00013 0.00000 0.10081 0.09777 -2.55910 D51 -2.91338 0.00000 0.00000 0.14677 0.14430 -2.76908 D52 0.30442 0.00000 0.00000 0.12792 0.12734 0.43176 D53 -1.71809 0.00007 0.00000 0.06670 0.06948 -1.64861 D54 2.51472 0.00002 0.00000 -0.00005 0.00402 2.51874 Item Value Threshold Converged? Maximum Force 0.000651 0.000450 NO RMS Force 0.000134 0.000300 YES Maximum Displacement 0.552824 0.001800 NO RMS Displacement 0.142424 0.001200 NO Predicted change in Energy=-2.254809D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.087750 1.108343 -0.512246 2 6 0 0.147907 1.128607 0.597195 3 6 0 0.070904 -1.177049 0.591937 4 6 0 -1.325714 1.198374 0.314379 5 6 0 -1.311639 -1.227036 -0.007345 6 6 0 -1.739368 0.089105 -0.651500 7 1 0 1.466475 2.050491 -0.885426 8 1 0 -1.901941 1.118353 1.256132 9 1 0 -2.047173 -1.518346 0.767009 10 1 0 0.385242 1.859034 1.383979 11 1 0 0.072636 -1.633762 1.592321 12 1 0 -1.574084 2.188806 -0.118555 13 1 0 -1.322322 -2.036570 -0.767612 14 1 0 -2.819177 0.105040 -0.866534 15 1 0 -1.213725 0.222075 -1.618373 16 6 0 1.544500 -0.100689 -0.973345 17 1 0 2.214080 -0.190044 -1.819408 18 6 0 1.249594 -1.237987 -0.161110 19 1 0 1.936447 -2.064038 -0.099879 20 3 0 1.902069 0.116153 1.643980 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.454158 0.000000 3 C 2.734266 2.306947 0.000000 4 C 2.552689 1.502135 2.769515 0.000000 5 C 3.386146 2.836335 1.507668 2.446695 0.000000 6 C 3.008460 2.490303 2.535027 1.527910 1.526471 7 H 1.081822 2.187843 3.814083 3.156256 4.385331 8 H 3.473545 2.153179 3.098732 1.106950 2.728677 9 H 4.285292 3.442902 2.152530 2.847094 1.107021 10 H 2.157018 1.099491 3.153401 2.123178 3.786689 11 H 3.602610 2.937112 1.099709 3.407274 2.154200 12 H 2.899612 2.145128 3.813104 1.109089 3.427714 13 H 3.970407 3.747348 2.127964 3.411097 1.110616 14 H 4.049223 3.463203 3.481875 2.195533 2.187533 15 H 2.702919 2.754012 2.914325 2.168233 2.169083 16 C 1.372221 2.434797 2.404193 3.403517 3.218594 17 H 2.159421 3.442075 3.373717 4.360148 4.097514 18 C 2.377973 2.718365 1.400037 3.576892 2.565868 19 H 3.309733 3.725288 2.178442 4.632131 3.355473 20 Li 2.509356 2.279892 2.476354 3.654808 3.854731 6 7 8 9 10 6 C 0.000000 7 H 3.765526 0.000000 8 H 2.173669 4.098948 0.000000 9 H 2.165828 5.273790 2.685612 0.000000 10 H 3.433626 2.521095 2.407521 4.207611 0.000000 11 H 3.359519 4.653573 3.403839 2.277730 3.512941 12 H 2.172578 3.138824 1.772887 3.840705 2.491047 13 H 2.169310 4.949276 3.792761 1.774550 4.766640 14 H 1.101127 4.706585 2.524646 2.428957 4.290641 15 H 1.108524 3.326227 3.088646 3.068183 3.774977 16 C 3.305056 2.154389 4.281891 4.235410 3.277403 17 H 4.131789 2.539927 5.302120 5.158703 4.219604 18 C 3.306894 3.374279 4.182474 3.436376 3.567345 19 H 4.295571 4.215129 5.167166 4.113211 4.471976 20 Li 4.304651 3.213922 3.952888 4.363162 2.325081 11 12 13 14 15 11 H 0.000000 12 H 4.500091 0.000000 13 H 2.770821 4.282344 0.000000 14 H 4.175163 2.540042 2.614738 0.000000 15 H 3.925228 2.499469 2.416002 1.776636 0.000000 16 C 3.331567 3.962073 3.465347 4.369829 2.850972 17 H 4.279018 4.785604 4.125781 5.131151 3.458338 18 C 2.148578 4.440483 2.760495 4.342377 3.212995 19 H 2.553912 5.514605 3.326589 5.282860 4.178004 20 Li 2.532133 4.414302 4.565818 5.347239 4.512465 16 17 18 19 20 16 C 0.000000 17 H 1.082656 0.000000 18 C 1.428335 2.185948 0.000000 19 H 2.184332 2.558460 1.076047 0.000000 20 Li 2.650521 3.490868 2.348993 2.792035 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 -0.991403 -1.227091 -0.475154 2 6 0 -0.021022 -1.157979 0.605660 3 6 0 -0.185330 1.143033 0.624377 4 6 0 1.442466 -1.070763 0.278545 5 6 0 1.165422 1.342410 -0.014984 6 6 0 1.708264 0.083624 -0.686469 7 1 0 -1.280964 -2.200608 -0.847656 8 1 0 2.035782 -0.938607 1.203667 9 1 0 1.889911 1.702741 0.740511 10 1 0 -0.156585 -1.915687 1.390761 11 1 0 -0.204070 1.588811 1.629509 12 1 0 1.779487 -2.026156 -0.172806 13 1 0 1.068232 2.154842 -0.765968 14 1 0 2.776736 0.182590 -0.933560 15 1 0 1.169990 -0.095685 -1.638801 16 6 0 -1.585787 -0.068767 -0.908726 17 1 0 -2.286650 -0.043043 -1.733513 18 6 0 -1.386464 1.086435 -0.092685 19 1 0 -2.153596 1.835509 -0.001735 20 3 0 -1.838383 -0.343375 1.715403 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6482778 1.9320128 1.5510701 Standard basis: VSTO-6G (5D, 7F) There are 47 symmetry adapted cartesian basis functions of A symmetry. There are 47 symmetry adapted basis functions of A symmetry. 47 basis functions, 282 primitive gaussians, 47 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 221.5893085436 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 pm6 TS berny.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999338 -0.007892 0.004187 -0.035273 Ang= -4.17 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) = 0.108836491193 A.U. after 17 cycles NFock= 16 Conv=0.35D-08 -V/T= 1.0039 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 0.000855827 0.000427614 0.001226642 2 6 -0.001523906 0.003176163 0.000220701 3 6 -0.000789135 -0.001302173 0.002551698 4 6 -0.000219969 -0.000371911 0.000432573 5 6 -0.000363873 -0.000699638 -0.000482935 6 6 -0.000996592 0.000300975 -0.000582624 7 1 0.000290641 -0.000480308 -0.001246018 8 1 -0.000067867 0.000274486 -0.000115253 9 1 0.000019386 0.000185022 -0.000038716 10 1 0.000076998 -0.000282192 0.000479396 11 1 -0.000002344 -0.000338477 -0.000256596 12 1 0.000030807 -0.000116552 -0.000134463 13 1 0.000051349 -0.000061398 0.000046619 14 1 -0.000002914 -0.000021441 0.000302568 15 1 -0.000345531 0.000064562 -0.000321786 16 6 0.001382986 -0.000294542 -0.000578237 17 1 -0.000189901 -0.000003949 0.000090720 18 6 0.001556271 -0.000606256 -0.002161469 19 1 -0.000240519 -0.000144492 -0.000340963 20 3 0.000478287 0.000294509 0.000908142 ------------------------------------------------------------------- Cartesian Forces: Max 0.003176163 RMS 0.000820453 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002311178 RMS 0.000561015 Search for a saddle point. Step number 24 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 12 14 15 17 18 19 20 21 23 24 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 Eigenvalues --- -0.07880 -0.00172 0.00074 0.00465 0.01002 Eigenvalues --- 0.01290 0.01531 0.01897 0.02029 0.02498 Eigenvalues --- 0.02647 0.02923 0.03142 0.03230 0.03434 Eigenvalues --- 0.03564 0.04060 0.04836 0.05256 0.05836 Eigenvalues --- 0.06231 0.06701 0.07166 0.07416 0.07584 Eigenvalues --- 0.09453 0.09707 0.09775 0.10392 0.12535 Eigenvalues --- 0.13610 0.14303 0.14759 0.16000 0.19303 Eigenvalues --- 0.24640 0.25071 0.25493 0.25541 0.25567 Eigenvalues --- 0.26686 0.26786 0.27234 0.27503 0.27708 Eigenvalues --- 0.28430 0.32645 0.34780 0.36749 0.38007 Eigenvalues --- 0.40604 0.43538 0.46941 0.56246 Eigenvectors required to have negative eigenvalues: D27 D5 D11 D26 D25 1 -0.33695 0.28614 0.26189 -0.26180 -0.24194 D53 D1 D22 A24 D6 1 -0.21547 0.20131 0.19692 0.17371 0.15958 RFO step: Lambda0=5.428823325D-05 Lambda=-1.79250632D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.796 Iteration 1 RMS(Cart)= 0.05543950 RMS(Int)= 0.00568107 Iteration 2 RMS(Cart)= 0.00423000 RMS(Int)= 0.00091971 Iteration 3 RMS(Cart)= 0.00003765 RMS(Int)= 0.00091890 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00091890 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74796 0.00197 0.00000 -0.02673 -0.02734 2.72062 R2 2.04435 0.00011 0.00000 0.00297 0.00297 2.04732 R3 2.59312 0.00124 0.00000 0.01919 0.01967 2.61279 R4 4.74199 0.00068 0.00000 -0.08384 -0.08314 4.65885 R5 2.83862 0.00080 0.00000 -0.00752 -0.00797 2.83066 R6 2.07774 0.00017 0.00000 0.00677 0.00677 2.08451 R7 2.84908 0.00125 0.00000 0.00373 0.00404 2.85312 R8 2.07815 -0.00009 0.00000 -0.01001 -0.01001 2.06814 R9 2.64569 0.00231 0.00000 0.02399 0.02461 2.67029 R10 2.88733 0.00100 0.00000 -0.00374 -0.00368 2.88365 R11 2.09183 -0.00008 0.00000 0.00194 0.00194 2.09378 R12 2.09587 -0.00006 0.00000 -0.00005 -0.00005 2.09583 R13 2.88461 0.00143 0.00000 0.00421 0.00415 2.88877 R14 2.09197 -0.00009 0.00000 -0.00156 -0.00156 2.09040 R15 2.09876 0.00001 0.00000 0.00065 0.00065 2.09941 R16 2.08083 -0.00006 0.00000 -0.00072 -0.00072 2.08010 R17 2.09481 0.00012 0.00000 -0.00030 -0.00030 2.09451 R18 2.04592 -0.00019 0.00000 0.00339 0.00339 2.04931 R19 2.69916 0.00051 0.00000 -0.02809 -0.02794 2.67122 R20 5.00876 -0.00025 0.00000 -0.13596 -0.13635 4.87241 R21 2.03343 -0.00006 0.00000 0.00096 0.00096 2.03440 R22 4.43895 0.00140 0.00000 0.00346 0.00285 4.44181 A1 2.06838 0.00020 0.00000 0.00579 0.00773 2.07611 A2 2.07576 0.00071 0.00000 0.03117 0.03009 2.10584 A3 1.11483 0.00132 0.00000 0.08638 0.08547 1.20030 A4 2.13516 -0.00085 0.00000 -0.03795 -0.03876 2.09640 A5 2.12604 0.00037 0.00000 -0.04581 -0.04810 2.07794 A6 2.08409 0.00128 0.00000 0.07569 0.07322 2.15731 A7 1.99951 -0.00028 0.00000 -0.00772 -0.00918 1.99033 A8 1.89192 -0.00009 0.00000 0.00261 0.00160 1.89352 A9 1.92758 -0.00018 0.00000 0.00858 0.00774 1.93532 A10 2.16131 0.00053 0.00000 -0.03656 -0.03585 2.12546 A11 2.05997 -0.00017 0.00000 0.00414 0.00324 2.06320 A12 1.92932 0.00030 0.00000 -0.00071 -0.00272 1.92660 A13 1.92531 -0.00029 0.00000 -0.00250 -0.00230 1.92301 A14 1.91204 0.00017 0.00000 0.00031 0.00132 1.91336 A15 1.92240 0.00008 0.00000 -0.00489 -0.00406 1.91834 A16 1.91871 -0.00028 0.00000 0.00987 0.01014 1.92885 A17 1.85467 0.00000 0.00000 -0.00201 -0.00226 1.85241 A18 1.97806 0.00041 0.00000 0.00589 0.00472 1.98278 A19 1.91768 -0.00032 0.00000 0.00133 0.00161 1.91929 A20 1.88083 0.00006 0.00000 -0.00285 -0.00244 1.87839 A21 1.91335 -0.00002 0.00000 0.00456 0.00490 1.91825 A22 1.91442 -0.00024 0.00000 -0.00729 -0.00701 1.90741 A23 1.85525 0.00009 0.00000 -0.00235 -0.00249 1.85276 A24 1.85808 0.00076 0.00000 -0.01203 -0.01265 1.84543 A25 1.95890 -0.00018 0.00000 -0.00481 -0.00457 1.95433 A26 1.91337 -0.00027 0.00000 0.00855 0.00865 1.92202 A27 1.94945 -0.00011 0.00000 0.00697 0.00752 1.95697 A28 1.91625 -0.00030 0.00000 -0.00310 -0.00332 1.91293 A29 1.86809 0.00008 0.00000 0.00457 0.00447 1.87256 A30 2.14262 -0.00017 0.00000 -0.02219 -0.02275 2.11988 A31 2.02834 0.00046 0.00000 0.01195 0.01106 2.03940 A32 2.10176 -0.00022 0.00000 0.00056 -0.00008 2.10169 A33 2.33922 -0.00026 0.00000 -0.12393 -0.12444 2.21477 A34 2.03201 0.00039 0.00000 0.00425 0.00183 2.03384 A35 2.14147 -0.00024 0.00000 -0.00385 -0.00833 2.13314 A36 1.36477 0.00036 0.00000 0.01755 0.01618 1.38095 A37 2.10810 -0.00015 0.00000 0.00684 0.00561 2.11371 A38 1.79416 0.00033 0.00000 0.14895 0.14997 1.94413 A39 1.02100 0.00029 0.00000 0.01315 0.01291 1.03391 D1 1.57558 0.00034 0.00000 0.08604 0.08634 1.66191 D2 -0.71075 -0.00059 0.00000 0.00781 0.00762 -0.70313 D3 -1.65831 0.00103 0.00000 0.07218 0.07333 -1.58499 D4 2.33854 0.00010 0.00000 -0.00605 -0.00539 2.33316 D5 -2.72337 0.00122 0.00000 0.06308 0.06330 -2.66007 D6 1.27349 0.00028 0.00000 -0.01515 -0.01541 1.25807 D7 3.09867 -0.00066 0.00000 0.07310 0.07212 -3.11240 D8 -0.19752 -0.00011 0.00000 0.00236 0.00257 -0.19495 D9 -0.13892 0.00012 0.00000 0.06130 0.06159 -0.07733 D10 2.84807 0.00067 0.00000 -0.00944 -0.00795 2.84012 D11 1.81449 0.00037 0.00000 -0.01711 -0.01682 1.79767 D12 -2.57073 0.00114 0.00000 0.04622 0.04394 -2.52678 D13 0.92683 -0.00044 0.00000 -0.09638 -0.09738 0.82945 D14 3.05727 -0.00033 0.00000 -0.10471 -0.10583 2.95144 D15 -1.19017 -0.00040 0.00000 -0.10843 -0.10915 -1.29931 D16 -3.02350 0.00030 0.00000 -0.02974 -0.02945 -3.05295 D17 -0.89307 0.00041 0.00000 -0.03807 -0.03790 -0.93097 D18 1.14268 0.00034 0.00000 -0.04179 -0.04122 1.10147 D19 2.34910 0.00016 0.00000 0.00899 0.00888 2.35799 D20 0.20201 0.00013 0.00000 -0.00212 -0.00213 0.19987 D21 -1.81235 0.00017 0.00000 0.00154 0.00132 -1.81103 D22 -1.34052 0.00040 0.00000 -0.03204 -0.03184 -1.37236 D23 2.79557 0.00037 0.00000 -0.04315 -0.04285 2.75271 D24 0.78121 0.00040 0.00000 -0.03949 -0.03940 0.74181 D25 1.21647 -0.00009 0.00000 0.06366 0.06349 1.27996 D26 -1.98562 -0.00018 0.00000 0.20014 0.19915 -1.78647 D27 2.59160 -0.00082 0.00000 0.01084 0.01081 2.60241 D28 -2.51116 0.00019 0.00000 0.01970 0.01997 -2.49119 D29 0.56994 0.00010 0.00000 0.15618 0.15562 0.72557 D30 -1.13602 -0.00055 0.00000 -0.03313 -0.03272 -1.16874 D31 0.98858 -0.00045 0.00000 0.05880 0.05790 1.04648 D32 3.12653 -0.00019 0.00000 0.05643 0.05604 -3.10061 D33 -1.08315 -0.00038 0.00000 0.06477 0.06448 -1.01867 D34 -1.14356 -0.00034 0.00000 0.06572 0.06530 -1.07826 D35 0.99438 -0.00008 0.00000 0.06335 0.06344 1.05783 D36 3.06789 -0.00027 0.00000 0.07169 0.07188 3.13977 D37 3.10163 -0.00022 0.00000 0.06520 0.06446 -3.11710 D38 -1.04361 0.00004 0.00000 0.06282 0.06260 -0.98101 D39 1.02990 -0.00015 0.00000 0.07117 0.07104 1.10094 D40 -0.76400 0.00038 0.00000 0.00125 0.00147 -0.76253 D41 -2.90789 0.00017 0.00000 0.01094 0.01096 -2.89693 D42 1.30585 0.00033 0.00000 0.00289 0.00282 1.30867 D43 1.38549 0.00024 0.00000 0.01056 0.01066 1.39615 D44 -0.75841 0.00003 0.00000 0.02024 0.02016 -0.73825 D45 -2.82785 0.00019 0.00000 0.01220 0.01202 -2.81584 D46 -2.86679 0.00020 0.00000 0.00615 0.00643 -2.86036 D47 1.27250 -0.00001 0.00000 0.01584 0.01592 1.28843 D48 -0.79695 0.00015 0.00000 0.00779 0.00778 -0.78916 D49 0.52324 -0.00065 0.00000 -0.06959 -0.06978 0.45347 D50 -2.55910 -0.00056 0.00000 -0.20288 -0.20329 -2.76239 D51 -2.76908 -0.00011 0.00000 -0.14076 -0.14071 -2.90980 D52 0.43176 -0.00002 0.00000 -0.27405 -0.27423 0.15753 D53 -1.64861 -0.00029 0.00000 0.01632 0.01827 -1.63033 D54 2.51874 -0.00006 0.00000 0.03375 0.03066 2.54940 Item Value Threshold Converged? Maximum Force 0.002311 0.000450 NO RMS Force 0.000561 0.000300 NO Maximum Displacement 0.221993 0.001800 NO RMS Displacement 0.056555 0.001200 NO Predicted change in Energy=-7.536700D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.096643 1.108458 -0.503115 2 6 0 0.123870 1.182206 0.555651 3 6 0 0.066945 -1.153766 0.620605 4 6 0 -1.355791 1.193002 0.322737 5 6 0 -1.308005 -1.220393 0.000455 6 6 0 -1.748118 0.088779 -0.654678 7 1 0 1.529618 2.026300 -0.882383 8 1 0 -1.894616 1.057430 1.281333 9 1 0 -2.050381 -1.529701 0.759976 10 1 0 0.361160 1.928329 1.332674 11 1 0 0.069626 -1.613217 1.613901 12 1 0 -1.664382 2.184518 -0.066738 13 1 0 -1.293541 -2.026490 -0.763897 14 1 0 -2.826147 0.099275 -0.876894 15 1 0 -1.212362 0.222152 -1.615745 16 6 0 1.566479 -0.114560 -0.944866 17 1 0 2.318740 -0.184405 -1.722846 18 6 0 1.240898 -1.244639 -0.160619 19 1 0 1.824135 -2.147739 -0.217352 20 3 0 1.977690 0.143318 1.587402 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.439691 0.000000 3 C 2.727761 2.337568 0.000000 4 C 2.589134 1.497920 2.760475 0.000000 5 C 3.385183 2.851490 1.509806 2.435288 0.000000 6 C 3.025786 2.482905 2.542581 1.525964 1.528670 7 H 1.083396 2.180955 3.809358 3.236091 4.401423 8 H 3.483459 2.148597 3.028807 1.107979 2.678291 9 H 4.296398 3.481889 2.154952 2.843720 1.106194 10 H 2.140852 1.103074 3.176935 2.123347 3.804652 11 H 3.597781 2.989518 1.094412 3.402026 2.157634 12 H 2.995261 2.142392 3.822836 1.109065 3.424171 13 H 3.950807 3.747798 2.128242 3.398496 1.110961 14 H 4.067731 3.453625 3.490357 2.190273 2.194543 15 H 2.712008 2.724368 2.920794 2.172747 2.168453 16 C 1.382629 2.452401 2.404007 3.443283 3.221670 17 H 2.157025 3.446248 3.391460 4.425363 4.146844 18 C 2.382263 2.765930 1.413059 3.594235 2.554103 19 H 3.348689 3.817979 2.185834 4.643725 3.273792 20 Li 2.465360 2.362296 2.503611 3.716626 3.895369 6 7 8 9 10 6 C 0.000000 7 H 3.814366 0.000000 8 H 2.169766 4.164824 0.000000 9 H 2.170734 5.306494 2.643732 0.000000 10 H 3.432574 2.506266 2.418600 4.254584 0.000000 11 H 3.368595 4.648558 3.331846 2.287048 3.564636 12 H 2.178258 3.300294 1.772183 3.824641 2.475239 13 H 2.166317 4.940584 3.748975 1.772511 4.772236 14 H 1.100743 4.762997 2.538455 2.436127 4.287955 15 H 1.108365 3.363216 3.091313 3.068439 3.752357 16 C 3.333483 2.142089 4.278867 4.241555 3.288370 17 H 4.213662 2.493252 5.321617 5.202254 4.199043 18 C 3.310033 3.362045 4.148518 3.429472 3.615466 19 H 4.237247 4.236933 5.133057 4.043392 4.599697 20 Li 4.348740 3.137870 3.990492 4.439479 2.421635 11 12 13 14 15 11 H 0.000000 12 H 4.500458 0.000000 13 H 2.771812 4.284407 0.000000 14 H 4.185950 2.520772 2.623075 0.000000 15 H 3.929718 2.540595 2.405956 1.779129 0.000000 16 C 3.321721 4.061444 3.444987 4.398352 2.878439 17 H 4.270116 4.921356 4.166705 5.221682 3.556043 18 C 2.157927 4.495396 2.720040 4.342811 3.207390 19 H 2.591815 5.564251 3.167541 5.206649 4.097829 20 Li 2.593612 4.490808 4.575764 5.399216 4.521371 16 17 18 19 20 16 C 0.000000 17 H 1.084448 0.000000 18 C 1.413550 2.174026 0.000000 19 H 2.174737 2.523058 1.076556 0.000000 20 Li 2.578367 3.343868 2.350503 2.920558 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 -1.003281 -1.219804 -0.470815 2 6 0 0.007879 -1.206591 0.553925 3 6 0 -0.176980 1.121269 0.659355 4 6 0 1.471657 -1.058748 0.272390 5 6 0 1.161262 1.340778 -0.004299 6 6 0 1.712642 0.094693 -0.697180 7 1 0 -1.350992 -2.172351 -0.852255 8 1 0 2.026201 -0.881438 1.215078 9 1 0 1.893121 1.715102 0.735924 10 1 0 -0.123288 -1.984759 1.324652 11 1 0 -0.193250 1.563342 1.660377 12 1 0 1.868353 -2.006638 -0.144937 13 1 0 1.036382 2.151994 -0.753009 14 1 0 2.777557 0.200558 -0.954829 15 1 0 1.160833 -0.080073 -1.642398 16 6 0 -1.613120 -0.046479 -0.874632 17 1 0 -2.394994 -0.044550 -1.626094 18 6 0 -1.380299 1.099932 -0.081121 19 1 0 -2.056174 1.937618 -0.102273 20 3 0 -1.907434 -0.383034 1.664676 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6675369 1.9170668 1.5251456 Standard basis: VSTO-6G (5D, 7F) There are 47 symmetry adapted cartesian basis functions of A symmetry. There are 47 symmetry adapted basis functions of A symmetry. 47 basis functions, 282 primitive gaussians, 47 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 221.3078291436 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 pm6 TS berny.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999976 -0.006607 -0.002006 -0.000481 Ang= -0.79 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) = 0.110232813270 A.U. after 16 cycles NFock= 15 Conv=0.51D-08 -V/T= 1.0040 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 0.002753255 0.001742152 -0.003371885 2 6 0.001908638 -0.002260486 0.003863180 3 6 -0.001337140 0.001784367 0.000105159 4 6 -0.000260634 0.000256624 -0.000974871 5 6 0.000104593 -0.001471587 -0.000953914 6 6 -0.000744470 -0.000523456 0.000856269 7 1 0.000044354 0.000622106 0.000734269 8 1 -0.000337289 0.000830307 -0.000081434 9 1 0.000009683 0.000558057 0.000201807 10 1 -0.000010217 -0.001715669 0.000334488 11 1 0.000520710 0.000490190 0.000538439 12 1 0.000450121 -0.000298829 -0.000712065 13 1 -0.000167135 -0.000215395 0.000212977 14 1 0.000056319 -0.000767766 0.000040425 15 1 -0.000453028 0.000647158 -0.000202847 16 6 0.001857160 0.001716069 0.002041031 17 1 -0.002566329 -0.000483196 -0.002153385 18 6 -0.000795581 -0.001260622 -0.003481529 19 1 0.001282943 0.000991162 0.003368660 20 3 -0.002315956 -0.000641186 -0.000364775 ------------------------------------------------------------------- Cartesian Forces: Max 0.003863180 RMS 0.001418601 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003647916 RMS 0.000897049 Search for a saddle point. Step number 25 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 12 24 25 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 Eigenvalues --- -0.07915 0.00036 0.00395 0.00680 0.01162 Eigenvalues --- 0.01293 0.01543 0.01902 0.02046 0.02504 Eigenvalues --- 0.02652 0.02929 0.03150 0.03231 0.03436 Eigenvalues --- 0.03564 0.04061 0.04838 0.05319 0.05958 Eigenvalues --- 0.06233 0.06700 0.07165 0.07415 0.07596 Eigenvalues --- 0.09452 0.09777 0.09823 0.10391 0.12668 Eigenvalues --- 0.13720 0.14299 0.14778 0.16145 0.19795 Eigenvalues --- 0.24660 0.25082 0.25493 0.25541 0.25566 Eigenvalues --- 0.26688 0.26790 0.27264 0.27504 0.27748 Eigenvalues --- 0.28463 0.32645 0.34771 0.36737 0.38057 Eigenvalues --- 0.40634 0.43596 0.47025 0.56363 Eigenvectors required to have negative eigenvalues: D27 D26 D5 D11 D25 1 0.33440 0.28053 -0.27086 -0.25348 0.24872 D53 D22 D1 A24 D24 1 0.21895 -0.19759 -0.19569 -0.17801 -0.16001 RFO step: Lambda0=7.954222422D-05 Lambda=-2.57274526D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04820390 RMS(Int)= 0.00154736 Iteration 2 RMS(Cart)= 0.00182675 RMS(Int)= 0.00053458 Iteration 3 RMS(Cart)= 0.00000191 RMS(Int)= 0.00053458 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00053458 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72062 0.00156 0.00000 0.01442 0.01389 2.73451 R2 2.04732 0.00029 0.00000 -0.00213 -0.00213 2.04519 R3 2.61279 -0.00078 0.00000 -0.00559 -0.00552 2.60727 R4 4.65885 -0.00157 0.00000 0.02395 0.02459 4.68344 R5 2.83066 0.00169 0.00000 0.00682 0.00630 2.83696 R6 2.08451 -0.00093 0.00000 -0.00619 -0.00619 2.07831 R7 2.85312 0.00001 0.00000 -0.00337 -0.00291 2.85021 R8 2.06814 0.00028 0.00000 0.00625 0.00625 2.07439 R9 2.67029 0.00088 0.00000 -0.00642 -0.00584 2.66445 R10 2.88365 0.00022 0.00000 0.00305 0.00289 2.88654 R11 2.09378 -0.00001 0.00000 -0.00066 -0.00066 2.09312 R12 2.09583 -0.00014 0.00000 0.00043 0.00043 2.09626 R13 2.88877 -0.00069 0.00000 -0.00142 -0.00149 2.88728 R14 2.09040 -0.00002 0.00000 0.00071 0.00071 2.09111 R15 2.09941 0.00001 0.00000 -0.00087 -0.00087 2.09854 R16 2.08010 -0.00007 0.00000 0.00057 0.00057 2.08067 R17 2.09451 0.00003 0.00000 0.00005 0.00005 2.09456 R18 2.04931 -0.00020 0.00000 -0.00255 -0.00255 2.04676 R19 2.67122 0.00080 0.00000 0.00930 0.00932 2.68055 R20 4.87241 0.00142 0.00000 0.09409 0.09360 4.96601 R21 2.03440 -0.00031 0.00000 -0.00031 -0.00031 2.03409 R22 4.44181 -0.00191 0.00000 0.02676 0.02675 4.46856 A1 2.07611 0.00071 0.00000 0.00070 0.00110 2.07721 A2 2.10584 -0.00187 0.00000 -0.01820 -0.01853 2.08732 A3 1.20030 -0.00365 0.00000 -0.04341 -0.04364 1.15666 A4 2.09640 0.00108 0.00000 0.01890 0.01876 2.11516 A5 2.07794 0.00086 0.00000 0.01480 0.01444 2.09238 A6 2.15731 -0.00142 0.00000 -0.03829 -0.03888 2.11843 A7 1.99033 0.00028 0.00000 0.01422 0.01420 2.00453 A8 1.89352 0.00066 0.00000 0.00589 0.00629 1.89981 A9 1.93532 0.00004 0.00000 -0.00531 -0.00543 1.92989 A10 2.12546 0.00021 0.00000 0.01551 0.01606 2.14152 A11 2.06320 -0.00037 0.00000 -0.00500 -0.00538 2.05782 A12 1.92660 0.00131 0.00000 0.02054 0.01881 1.94542 A13 1.92301 -0.00028 0.00000 -0.00293 -0.00272 1.92029 A14 1.91336 -0.00049 0.00000 -0.00668 -0.00581 1.90754 A15 1.91834 -0.00072 0.00000 -0.00218 -0.00171 1.91663 A16 1.92885 -0.00005 0.00000 -0.01053 -0.01005 1.91880 A17 1.85241 0.00017 0.00000 0.00077 0.00050 1.85291 A18 1.98278 -0.00081 0.00000 -0.00294 -0.00375 1.97903 A19 1.91929 0.00023 0.00000 -0.00042 -0.00011 1.91917 A20 1.87839 0.00031 0.00000 0.00073 0.00091 1.87929 A21 1.91825 -0.00028 0.00000 -0.00590 -0.00584 1.91240 A22 1.90741 0.00065 0.00000 0.00553 0.00592 1.91333 A23 1.85276 -0.00003 0.00000 0.00369 0.00359 1.85636 A24 1.84543 -0.00163 0.00000 0.01263 0.01136 1.85679 A25 1.95433 0.00097 0.00000 -0.00001 0.00031 1.95465 A26 1.92202 0.00014 0.00000 -0.00508 -0.00469 1.91733 A27 1.95697 0.00001 0.00000 -0.00813 -0.00744 1.94953 A28 1.91293 0.00095 0.00000 0.00418 0.00424 1.91717 A29 1.87256 -0.00039 0.00000 -0.00349 -0.00371 1.86885 A30 2.11988 0.00008 0.00000 0.01011 0.00983 2.12970 A31 2.03940 -0.00037 0.00000 -0.00125 -0.00193 2.03747 A32 2.10169 0.00026 0.00000 0.00156 0.00132 2.10301 A33 2.21477 0.00250 0.00000 0.09822 0.09820 2.31297 A34 2.03384 -0.00017 0.00000 0.00891 0.00786 2.04170 A35 2.13314 -0.00073 0.00000 -0.00214 -0.00521 2.12793 A36 1.38095 -0.00182 0.00000 -0.03968 -0.04020 1.34076 A37 2.11371 0.00100 0.00000 0.00036 -0.00059 2.11311 A38 1.94413 -0.00060 0.00000 -0.07659 -0.07632 1.86781 A39 1.03391 0.00031 0.00000 -0.00594 -0.00620 1.02771 D1 1.66191 0.00006 0.00000 -0.02202 -0.02152 1.64040 D2 -0.70313 0.00035 0.00000 -0.00218 -0.00200 -0.70513 D3 -1.58499 -0.00076 0.00000 -0.00559 -0.00490 -1.58989 D4 2.33316 -0.00046 0.00000 0.01425 0.01462 2.34777 D5 -2.66007 -0.00068 0.00000 -0.02403 -0.02367 -2.68374 D6 1.25807 -0.00039 0.00000 -0.00419 -0.00415 1.25392 D7 -3.11240 0.00018 0.00000 -0.08420 -0.08428 3.08651 D8 -0.19495 0.00005 0.00000 -0.03231 -0.03208 -0.22703 D9 -0.07733 -0.00067 0.00000 -0.06871 -0.06842 -0.14575 D10 2.84012 -0.00080 0.00000 -0.01682 -0.01622 2.82390 D11 1.79767 -0.00012 0.00000 0.00705 0.00664 1.80431 D12 -2.52678 -0.00106 0.00000 -0.01415 -0.01464 -2.54143 D13 0.82945 0.00135 0.00000 0.09698 0.09682 0.92628 D14 2.95144 0.00112 0.00000 0.10586 0.10539 3.05682 D15 -1.29931 0.00088 0.00000 0.10116 0.10103 -1.19828 D16 -3.05295 0.00099 0.00000 0.08251 0.08277 -2.97019 D17 -0.93097 0.00076 0.00000 0.09139 0.09133 -0.83964 D18 1.10147 0.00052 0.00000 0.08669 0.08697 1.18844 D19 2.35799 -0.00035 0.00000 0.03795 0.03767 2.39566 D20 0.19987 0.00043 0.00000 0.04814 0.04810 0.24798 D21 -1.81103 0.00017 0.00000 0.04359 0.04340 -1.76763 D22 -1.37236 -0.00068 0.00000 0.04405 0.04377 -1.32859 D23 2.75271 0.00009 0.00000 0.05424 0.05420 2.80691 D24 0.74181 -0.00016 0.00000 0.04969 0.04950 0.79130 D25 1.27996 0.00114 0.00000 0.00202 0.00189 1.28185 D26 -1.78647 -0.00034 0.00000 -0.10500 -0.10494 -1.89141 D27 2.60241 0.00146 0.00000 0.00937 0.00878 2.61119 D28 -2.49119 0.00094 0.00000 0.00915 0.00912 -2.48207 D29 0.72557 -0.00055 0.00000 -0.09787 -0.09771 0.62785 D30 -1.16874 0.00126 0.00000 0.01650 0.01601 -1.15273 D31 1.04648 -0.00001 0.00000 -0.05840 -0.05904 0.98744 D32 -3.10061 -0.00050 0.00000 -0.06010 -0.06052 3.12205 D33 -1.01867 -0.00028 0.00000 -0.06790 -0.06809 -1.08676 D34 -1.07826 -0.00003 0.00000 -0.06676 -0.06695 -1.14521 D35 1.05783 -0.00053 0.00000 -0.06846 -0.06844 0.98939 D36 3.13977 -0.00030 0.00000 -0.07626 -0.07600 3.06377 D37 -3.11710 0.00022 0.00000 -0.06013 -0.06062 3.10546 D38 -0.98101 -0.00027 0.00000 -0.06183 -0.06210 -1.04312 D39 1.10094 -0.00005 0.00000 -0.06962 -0.06967 1.03126 D40 -0.76253 0.00037 0.00000 -0.00893 -0.00896 -0.77149 D41 -2.89693 0.00025 0.00000 -0.01244 -0.01239 -2.90932 D42 1.30867 0.00011 0.00000 -0.00569 -0.00585 1.30281 D43 1.39615 -0.00012 0.00000 -0.01613 -0.01623 1.37992 D44 -0.73825 -0.00024 0.00000 -0.01964 -0.01967 -0.75792 D45 -2.81584 -0.00038 0.00000 -0.01290 -0.01313 -2.82896 D46 -2.86036 0.00005 0.00000 -0.01185 -0.01183 -2.87219 D47 1.28843 -0.00007 0.00000 -0.01536 -0.01527 1.27316 D48 -0.78916 -0.00021 0.00000 -0.00862 -0.00873 -0.79789 D49 0.45347 0.00112 0.00000 0.02214 0.02222 0.47568 D50 -2.76239 0.00251 0.00000 0.12776 0.12787 -2.63453 D51 -2.90980 0.00097 0.00000 0.07462 0.07473 -2.83507 D52 0.15753 0.00235 0.00000 0.18024 0.18038 0.33791 D53 -1.63033 -0.00105 0.00000 -0.03662 -0.03556 -1.66590 D54 2.54940 0.00036 0.00000 -0.02016 -0.02218 2.52722 Item Value Threshold Converged? Maximum Force 0.003648 0.000450 NO RMS Force 0.000897 0.000300 NO Maximum Displacement 0.173883 0.001800 NO RMS Displacement 0.048390 0.001200 NO Predicted change in Energy=-1.544877D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.115535 1.127015 -0.482793 2 6 0 0.136600 1.159579 0.582362 3 6 0 0.075195 -1.167527 0.600618 4 6 0 -1.335363 1.201113 0.290180 5 6 0 -1.314379 -1.229863 0.017468 6 6 0 -1.750266 0.072584 -0.651898 7 1 0 1.546467 2.057709 -0.828359 8 1 0 -1.911405 1.133368 1.233805 9 1 0 -2.042386 -1.503896 0.804490 10 1 0 0.358293 1.869788 1.392304 11 1 0 0.100214 -1.643226 1.589595 12 1 0 -1.592388 2.182402 -0.158753 13 1 0 -1.331529 -2.055005 -0.725540 14 1 0 -2.832093 0.082972 -0.856451 15 1 0 -1.233721 0.186273 -1.625958 16 6 0 1.558581 -0.087728 -0.964145 17 1 0 2.251908 -0.158643 -1.793225 18 6 0 1.238281 -1.234768 -0.193560 19 1 0 1.875511 -2.102264 -0.197332 20 3 0 1.909405 0.108975 1.632790 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.447042 0.000000 3 C 2.742446 2.327988 0.000000 4 C 2.570969 1.501256 2.774257 0.000000 5 C 3.421932 2.851996 1.508266 2.446315 0.000000 6 C 3.058306 2.503042 2.537515 1.527492 1.527881 7 H 1.082270 2.187349 3.822141 3.207776 4.439368 8 H 3.479816 2.149277 3.105096 1.107629 2.724110 9 H 4.307117 3.448394 2.153801 2.842793 1.106568 10 H 2.154326 1.099795 3.151538 2.128444 3.780984 11 H 3.605538 2.978516 1.097721 3.440876 2.154884 12 H 2.924327 2.141219 3.818311 1.109293 3.428104 13 H 4.021480 3.768231 2.127249 3.410866 1.110502 14 H 4.100417 3.470217 3.484125 2.192078 2.188773 15 H 2.776837 2.775209 2.916106 2.170672 2.170898 16 C 1.379706 2.443254 2.411407 3.407250 3.243754 17 H 2.159048 3.443204 3.389161 4.365550 4.140595 18 C 2.382591 2.747482 1.409967 3.576474 2.561372 19 H 3.329758 3.777744 2.179815 4.632459 3.314003 20 Li 2.478371 2.313007 2.461536 3.677483 3.846366 6 7 8 9 10 6 C 0.000000 7 H 3.852311 0.000000 8 H 2.169586 4.130836 0.000000 9 H 2.166031 5.313294 2.675188 0.000000 10 H 3.443069 2.525553 2.391435 4.182168 0.000000 11 H 3.375289 4.651352 3.447125 2.286162 3.528002 12 H 2.172429 3.211904 1.772418 3.836552 2.511705 13 H 2.169654 5.020742 3.786953 1.774833 4.769147 14 H 1.101045 4.803349 2.513995 2.429097 4.292805 15 H 1.108394 3.444979 3.087797 3.068825 3.805080 16 C 3.327411 2.149763 4.285191 4.254476 3.290199 17 H 4.168151 2.518100 5.307106 5.196036 4.224678 18 C 3.294033 3.367247 4.191176 3.439667 3.595499 19 H 4.252393 4.220407 5.182489 4.087983 4.539393 20 Li 4.314431 3.160149 3.975821 4.347883 2.358865 11 12 13 14 15 11 H 0.000000 12 H 4.533988 0.000000 13 H 2.753053 4.283096 0.000000 14 H 4.190624 2.535992 2.615296 0.000000 15 H 3.932713 2.503171 2.417363 1.776966 0.000000 16 C 3.326861 3.966201 3.504262 4.395311 2.882711 17 H 4.275190 4.788590 4.192512 5.175228 3.506644 18 C 2.154455 4.437448 2.749493 4.329412 3.190911 19 H 2.560372 5.512365 3.250591 5.231752 4.116514 20 Li 2.518978 4.446490 4.555018 5.355259 4.528206 16 17 18 19 20 16 C 0.000000 17 H 1.083099 0.000000 18 C 1.418484 2.178168 0.000000 19 H 2.178716 2.542875 1.076394 0.000000 20 Li 2.627897 3.453477 2.364659 2.870553 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 -1.044963 -1.220779 -0.443675 2 6 0 -0.031155 -1.183745 0.588194 3 6 0 -0.161355 1.140099 0.636370 4 6 0 1.428470 -1.099891 0.247265 5 6 0 1.197783 1.323820 0.008790 6 6 0 1.716703 0.069412 -0.692355 7 1 0 -1.409105 -2.180153 -0.787641 8 1 0 2.028597 -0.994969 1.172295 9 1 0 1.926947 1.648622 0.775155 10 1 0 -0.165935 -1.918726 1.395156 11 1 0 -0.192011 1.601215 1.632072 12 1 0 1.750214 -2.051510 -0.223301 13 1 0 1.121622 2.155639 -0.722983 14 1 0 2.788147 0.150997 -0.932465 15 1 0 1.178595 -0.076025 -1.650386 16 6 0 -1.602763 -0.041748 -0.893488 17 1 0 -2.327265 -0.019475 -1.698289 18 6 0 -1.352259 1.119382 -0.118168 19 1 0 -2.058643 1.931047 -0.089090 20 3 0 -1.847980 -0.295320 1.710626 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6421151 1.9246996 1.5338016 Standard basis: VSTO-6G (5D, 7F) There are 47 symmetry adapted cartesian basis functions of A symmetry. There are 47 symmetry adapted basis functions of A symmetry. 47 basis functions, 282 primitive gaussians, 47 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 221.2328934810 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 pm6 TS berny.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999930 0.005070 -0.000095 0.010714 Ang= 1.36 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) = 0.108742340978 A.U. after 16 cycles NFock= 15 Conv=0.41D-08 -V/T= 1.0039 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 -0.000459963 0.000139337 -0.000115201 2 6 0.000741325 -0.001149072 -0.000348723 3 6 0.000374221 -0.000277041 -0.000616726 4 6 -0.000093403 -0.000000238 0.000467142 5 6 0.000213375 0.000484519 -0.000003605 6 6 0.000524921 -0.000024518 -0.000026633 7 1 0.000044578 -0.000047456 -0.000043539 8 1 -0.000169832 0.000403665 -0.000055587 9 1 0.000050099 0.000101654 0.000127294 10 1 -0.000306912 -0.000092233 -0.000072127 11 1 0.000005675 -0.000258170 -0.000123571 12 1 0.000280500 -0.000065773 -0.000350524 13 1 -0.000117935 -0.000069731 0.000079149 14 1 -0.000031956 -0.000145506 0.000100525 15 1 -0.000039007 0.000179136 0.000035820 16 6 -0.000139506 0.000654145 0.000357734 17 1 -0.000281283 -0.000063166 -0.000280193 18 6 -0.001014457 0.000027139 -0.000046010 19 1 0.000478624 0.000304490 0.000625103 20 3 -0.000059063 -0.000101180 0.000289673 ------------------------------------------------------------------- Cartesian Forces: Max 0.001149072 RMS 0.000339465 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000834975 RMS 0.000191446 Search for a saddle point. Step number 26 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 11 12 14 15 16 17 18 19 20 21 24 25 26 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.07992 0.00069 0.00518 0.00670 0.01220 Eigenvalues --- 0.01292 0.01604 0.01919 0.02128 0.02482 Eigenvalues --- 0.02652 0.02928 0.03157 0.03237 0.03432 Eigenvalues --- 0.03569 0.04028 0.04853 0.05286 0.05914 Eigenvalues --- 0.06239 0.06702 0.07166 0.07416 0.07589 Eigenvalues --- 0.09459 0.09777 0.09795 0.10412 0.12605 Eigenvalues --- 0.13685 0.14309 0.14802 0.16068 0.19539 Eigenvalues --- 0.24658 0.25081 0.25493 0.25542 0.25567 Eigenvalues --- 0.26691 0.26793 0.27264 0.27512 0.27735 Eigenvalues --- 0.28454 0.32651 0.34813 0.36786 0.38035 Eigenvalues --- 0.40630 0.43572 0.47004 0.56365 Eigenvectors required to have negative eigenvalues: D27 D26 D5 D11 D25 1 0.34009 0.27880 -0.27447 -0.25633 0.24369 D53 D1 D22 A24 D6 1 0.22443 -0.19497 -0.19199 -0.17637 -0.15623 RFO step: Lambda0=4.915578236D-07 Lambda=-2.78567951D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04350241 RMS(Int)= 0.00095801 Iteration 2 RMS(Cart)= 0.00120362 RMS(Int)= 0.00026385 Iteration 3 RMS(Cart)= 0.00000064 RMS(Int)= 0.00026385 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.73451 -0.00075 0.00000 -0.00158 -0.00170 2.73281 R2 2.04519 -0.00001 0.00000 -0.00112 -0.00112 2.04407 R3 2.60727 -0.00071 0.00000 -0.00236 -0.00248 2.60479 R4 4.68344 0.00012 0.00000 0.00540 0.00548 4.68892 R5 2.83696 -0.00035 0.00000 0.00301 0.00297 2.83993 R6 2.07831 -0.00017 0.00000 -0.00238 -0.00238 2.07593 R7 2.85021 -0.00035 0.00000 -0.00298 -0.00296 2.84725 R8 2.07439 0.00000 0.00000 0.00432 0.00432 2.07871 R9 2.66445 -0.00083 0.00000 -0.00334 -0.00322 2.66123 R10 2.88654 -0.00030 0.00000 -0.00008 0.00001 2.88656 R11 2.09312 0.00002 0.00000 -0.00222 -0.00222 2.09089 R12 2.09626 0.00002 0.00000 0.00117 0.00117 2.09743 R13 2.88728 -0.00022 0.00000 -0.00274 -0.00271 2.88456 R14 2.09111 0.00003 0.00000 0.00108 0.00108 2.09219 R15 2.09854 0.00000 0.00000 -0.00001 -0.00001 2.09854 R16 2.08067 0.00001 0.00000 0.00028 0.00028 2.08095 R17 2.09456 -0.00003 0.00000 -0.00023 -0.00023 2.09433 R18 2.04676 0.00004 0.00000 0.00049 0.00049 2.04725 R19 2.68055 -0.00001 0.00000 0.00123 0.00115 2.68169 R20 4.96601 0.00021 0.00000 0.02265 0.02271 4.98872 R21 2.03409 0.00004 0.00000 0.00166 0.00166 2.03575 R22 4.46856 -0.00015 0.00000 0.01452 0.01443 4.48298 A1 2.07721 0.00010 0.00000 0.00718 0.00756 2.08477 A2 2.08732 -0.00007 0.00000 -0.00962 -0.01013 2.07719 A3 1.15666 -0.00035 0.00000 -0.00233 -0.00245 1.15421 A4 2.11516 -0.00004 0.00000 0.00281 0.00294 2.11810 A5 2.09238 0.00007 0.00000 -0.00759 -0.00748 2.08490 A6 2.11843 -0.00029 0.00000 -0.02629 -0.02640 2.09203 A7 2.00453 0.00021 0.00000 0.01049 0.01028 2.01480 A8 1.89981 -0.00018 0.00000 -0.00232 -0.00217 1.89764 A9 1.92989 0.00006 0.00000 -0.00936 -0.00930 1.92058 A10 2.14152 0.00002 0.00000 0.01582 0.01609 2.15761 A11 2.05782 -0.00004 0.00000 -0.01093 -0.01106 2.04675 A12 1.94542 -0.00015 0.00000 -0.00249 -0.00350 1.94191 A13 1.92029 0.00012 0.00000 0.00660 0.00674 1.92703 A14 1.90754 -0.00004 0.00000 -0.00680 -0.00636 1.90118 A15 1.91663 0.00013 0.00000 0.00655 0.00686 1.92348 A16 1.91880 -0.00003 0.00000 -0.00484 -0.00464 1.91416 A17 1.85291 -0.00002 0.00000 0.00108 0.00097 1.85388 A18 1.97903 -0.00010 0.00000 -0.00180 -0.00291 1.97613 A19 1.91917 0.00003 0.00000 -0.00085 -0.00056 1.91862 A20 1.87929 0.00001 0.00000 0.00086 0.00126 1.88055 A21 1.91240 0.00007 0.00000 -0.00078 -0.00047 1.91193 A22 1.91333 0.00001 0.00000 0.00285 0.00315 1.91648 A23 1.85636 -0.00001 0.00000 -0.00012 -0.00026 1.85610 A24 1.85679 0.00004 0.00000 -0.00132 -0.00197 1.85483 A25 1.95465 -0.00005 0.00000 0.00022 0.00047 1.95512 A26 1.91733 -0.00001 0.00000 -0.00138 -0.00125 1.91608 A27 1.94953 -0.00004 0.00000 -0.00138 -0.00101 1.94851 A28 1.91717 0.00003 0.00000 0.00218 0.00219 1.91936 A29 1.86885 0.00003 0.00000 0.00169 0.00159 1.87044 A30 2.12970 -0.00003 0.00000 0.00146 0.00160 2.13130 A31 2.03747 0.00005 0.00000 -0.00057 -0.00078 2.03669 A32 2.10301 -0.00002 0.00000 -0.00110 -0.00099 2.10202 A33 2.31297 0.00018 0.00000 0.00802 0.00813 2.32110 A34 2.04170 -0.00011 0.00000 0.00868 0.00822 2.04992 A35 2.12793 0.00004 0.00000 -0.00412 -0.00402 2.12391 A36 1.34076 -0.00006 0.00000 -0.01453 -0.01478 1.32597 A37 2.11311 0.00006 0.00000 -0.00535 -0.00535 2.10776 A38 1.86781 -0.00022 0.00000 -0.01160 -0.01151 1.85630 A39 1.02771 -0.00013 0.00000 -0.00281 -0.00292 1.02479 D1 1.64040 -0.00022 0.00000 -0.01278 -0.01239 1.62800 D2 -0.70513 0.00017 0.00000 0.01021 0.01033 -0.69480 D3 -1.58989 -0.00033 0.00000 -0.00798 -0.00747 -1.59735 D4 2.34777 0.00006 0.00000 0.01501 0.01526 2.36303 D5 -2.68374 -0.00030 0.00000 -0.02442 -0.02411 -2.70785 D6 1.25392 0.00008 0.00000 -0.00143 -0.00138 1.25254 D7 3.08651 0.00005 0.00000 -0.01584 -0.01593 3.07058 D8 -0.22703 0.00006 0.00000 -0.01736 -0.01719 -0.24422 D9 -0.14575 -0.00006 0.00000 -0.01073 -0.01068 -0.15643 D10 2.82390 -0.00005 0.00000 -0.01225 -0.01194 2.81195 D11 1.80431 0.00007 0.00000 -0.01129 -0.01193 1.79238 D12 -2.54143 0.00002 0.00000 -0.00196 -0.00222 -2.54365 D13 0.92628 0.00019 0.00000 0.07408 0.07389 1.00017 D14 3.05682 0.00033 0.00000 0.08528 0.08492 -3.14144 D15 -1.19828 0.00035 0.00000 0.08641 0.08622 -1.11206 D16 -2.97019 -0.00002 0.00000 0.05822 0.05843 -2.91175 D17 -0.83964 0.00012 0.00000 0.06942 0.06946 -0.77018 D18 1.18844 0.00014 0.00000 0.07055 0.07076 1.25920 D19 2.39566 0.00010 0.00000 0.08502 0.08487 2.48054 D20 0.24798 0.00005 0.00000 0.08796 0.08797 0.33595 D21 -1.76763 0.00005 0.00000 0.08807 0.08788 -1.67975 D22 -1.32859 0.00013 0.00000 0.07268 0.07275 -1.25584 D23 2.80691 0.00009 0.00000 0.07562 0.07585 2.88276 D24 0.79130 0.00009 0.00000 0.07573 0.07576 0.86706 D25 1.28185 -0.00020 0.00000 0.00563 0.00526 1.28711 D26 -1.89141 -0.00033 0.00000 -0.02298 -0.02338 -1.91480 D27 2.61119 -0.00003 0.00000 -0.00116 -0.00162 2.60957 D28 -2.48207 -0.00013 0.00000 -0.00617 -0.00623 -2.48829 D29 0.62785 -0.00026 0.00000 -0.03478 -0.03487 0.59299 D30 -1.15273 0.00004 0.00000 -0.01296 -0.01311 -1.16583 D31 0.98744 0.00004 0.00000 -0.02391 -0.02434 0.96311 D32 3.12205 -0.00002 0.00000 -0.02637 -0.02661 3.09544 D33 -1.08676 -0.00002 0.00000 -0.02502 -0.02514 -1.11190 D34 -1.14521 -0.00010 0.00000 -0.03514 -0.03529 -1.18051 D35 0.98939 -0.00015 0.00000 -0.03759 -0.03756 0.95183 D36 3.06377 -0.00015 0.00000 -0.03624 -0.03610 3.02767 D37 3.10546 -0.00013 0.00000 -0.03745 -0.03775 3.06771 D38 -1.04312 -0.00019 0.00000 -0.03990 -0.04002 -1.08314 D39 1.03126 -0.00019 0.00000 -0.03855 -0.03856 0.99270 D40 -0.77149 -0.00014 0.00000 -0.05213 -0.05193 -0.82342 D41 -2.90932 -0.00008 0.00000 -0.05070 -0.05061 -2.95994 D42 1.30281 -0.00011 0.00000 -0.05336 -0.05338 1.24944 D43 1.37992 -0.00012 0.00000 -0.05510 -0.05506 1.32486 D44 -0.75792 -0.00006 0.00000 -0.05367 -0.05374 -0.81166 D45 -2.82896 -0.00009 0.00000 -0.05633 -0.05650 -2.88547 D46 -2.87219 -0.00009 0.00000 -0.05405 -0.05383 -2.92602 D47 1.27316 -0.00003 0.00000 -0.05262 -0.05251 1.22064 D48 -0.79789 -0.00007 0.00000 -0.05528 -0.05528 -0.85317 D49 0.47568 0.00021 0.00000 -0.00663 -0.00698 0.46870 D50 -2.63453 0.00034 0.00000 0.02169 0.02136 -2.61317 D51 -2.83507 0.00021 0.00000 -0.00786 -0.00795 -2.84301 D52 0.33791 0.00034 0.00000 0.02046 0.02039 0.35830 D53 -1.66590 -0.00004 0.00000 -0.01616 -0.01565 -1.68155 D54 2.52722 -0.00009 0.00000 -0.00975 -0.00961 2.51761 Item Value Threshold Converged? Maximum Force 0.000835 0.000450 NO RMS Force 0.000191 0.000300 YES Maximum Displacement 0.144579 0.001800 NO RMS Displacement 0.043532 0.001200 NO Predicted change in Energy=-1.556429D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.115963 1.143196 -0.458533 2 6 0 0.131098 1.139038 0.600406 3 6 0 0.084329 -1.179154 0.588997 4 6 0 -1.331632 1.206409 0.262219 5 6 0 -1.322661 -1.227905 0.052200 6 6 0 -1.741149 0.057319 -0.657098 7 1 0 1.552410 2.080890 -0.775185 8 1 0 -1.942013 1.193734 1.184993 9 1 0 -2.032533 -1.445759 0.873407 10 1 0 0.332187 1.824992 1.434557 11 1 0 0.135373 -1.693495 1.560006 12 1 0 -1.541888 2.176051 -0.235261 13 1 0 -1.386868 -2.084283 -0.651861 14 1 0 -2.820441 0.067761 -0.875381 15 1 0 -1.210535 0.144858 -1.626146 16 6 0 1.549963 -0.059852 -0.972625 17 1 0 2.236588 -0.114700 -1.808809 18 6 0 1.231876 -1.224020 -0.226065 19 1 0 1.879853 -2.084435 -0.244217 20 3 0 1.902538 0.078212 1.639994 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.446143 0.000000 3 C 2.748617 2.318692 0.000000 4 C 2.552293 1.502827 2.793320 0.000000 5 C 3.439455 2.831318 1.506700 2.443372 0.000000 6 C 3.062947 2.501348 2.532584 1.527499 1.526445 7 H 1.081677 2.190768 3.826766 3.187259 4.460798 8 H 3.472024 2.154652 3.176770 1.106453 2.744294 9 H 4.288330 3.381864 2.152456 2.810482 1.107140 10 H 2.159384 1.098534 3.130703 2.127279 3.737594 11 H 3.617026 2.990668 1.100006 3.499400 2.148515 12 H 2.860212 2.138368 3.818558 1.109910 3.423099 13 H 4.088785 3.776532 2.126830 3.415735 1.110499 14 H 4.101901 3.469462 3.483803 2.192533 2.186893 15 H 2.787937 2.783147 2.887307 2.169672 2.171151 16 C 1.378394 2.434120 2.416523 3.381101 3.265973 17 H 2.159015 3.436461 3.393340 4.332052 4.167833 18 C 2.381425 2.734741 1.408262 3.566087 2.569650 19 H 3.323711 3.763284 2.176622 4.625987 3.328303 20 Li 2.481271 2.311730 2.447745 3.692011 3.824780 6 7 8 9 10 6 C 0.000000 7 H 3.867340 0.000000 8 H 2.173726 4.103698 0.000000 9 H 2.164854 5.292157 2.659361 0.000000 10 H 3.434881 2.537200 2.373343 4.074874 0.000000 11 H 3.391494 4.659087 3.576627 2.287489 3.526220 12 H 2.169488 3.142492 1.772617 3.819344 2.534500 13 H 2.170714 5.099337 3.798370 1.775116 4.752970 14 H 1.101194 4.815034 2.506909 2.443318 4.285176 15 H 1.108273 3.479400 3.088317 3.074656 3.817165 16 C 3.308278 2.149828 4.291933 4.261789 3.290917 17 H 4.144686 2.521327 5.304296 5.214537 4.231851 18 C 3.265960 3.365517 4.232043 3.451720 3.586583 19 H 4.227201 4.211778 5.234089 4.118707 4.527379 20 Li 4.307380 3.156960 4.028894 4.288931 2.357847 11 12 13 14 15 11 H 0.000000 12 H 4.583621 0.000000 13 H 2.713354 4.283460 0.000000 14 H 4.215445 2.547418 2.595455 0.000000 15 H 3.916961 2.483969 2.439139 1.778029 0.000000 16 C 3.329276 3.886194 3.581367 4.373348 2.844178 17 H 4.272776 4.690466 4.283366 5.145690 3.461704 18 C 2.147738 4.387976 2.789117 4.302508 3.130404 19 H 2.539934 5.464442 3.292057 5.207982 4.053391 20 Li 2.503641 4.447649 4.555127 5.351052 4.512576 16 17 18 19 20 16 C 0.000000 17 H 1.083358 0.000000 18 C 1.419091 2.178329 0.000000 19 H 2.176774 2.540682 1.077273 0.000000 20 Li 2.639915 3.470309 2.372293 2.868415 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 -1.061171 -1.226996 -0.405363 2 6 0 -0.042320 -1.156290 0.618488 3 6 0 -0.156085 1.159606 0.614365 4 6 0 1.408775 -1.121931 0.229088 5 6 0 1.224439 1.306238 0.028876 6 6 0 1.705433 0.054017 -0.699563 7 1 0 -1.442724 -2.192160 -0.710159 8 1 0 2.048892 -1.068415 1.129990 9 1 0 1.946016 1.571463 0.825582 10 1 0 -0.166134 -1.855684 1.456518 11 1 0 -0.208333 1.667810 1.588537 12 1 0 1.667829 -2.074017 -0.279167 13 1 0 1.204595 2.166005 -0.673701 14 1 0 2.774528 0.118498 -0.955503 15 1 0 1.148383 -0.068607 -1.649789 16 6 0 -1.594972 -0.056089 -0.899329 17 1 0 -2.312720 -0.047637 -1.710767 18 6 0 -1.331938 1.126217 -0.159880 19 1 0 -2.037990 1.939818 -0.152047 20 3 0 -1.845101 -0.221900 1.723473 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6383157 1.9308645 1.5390223 Standard basis: VSTO-6G (5D, 7F) There are 47 symmetry adapted cartesian basis functions of A symmetry. There are 47 symmetry adapted basis functions of A symmetry. 47 basis functions, 282 primitive gaussians, 47 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 221.3435554655 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 pm6 TS berny.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999958 0.006894 -0.000224 0.005967 Ang= 1.05 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) = 0.108631866037 A.U. after 15 cycles NFock= 14 Conv=0.99D-08 -V/T= 1.0039 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 0.001147250 0.000054857 -0.000020479 2 6 -0.001171102 0.000265963 0.000353291 3 6 -0.000343273 0.000100090 0.000499035 4 6 -0.000009508 0.000292619 -0.000177987 5 6 -0.000097821 -0.000247310 -0.000024950 6 6 -0.000404581 -0.000083809 0.000008831 7 1 -0.000204222 0.000068485 -0.000066965 8 1 0.000012417 -0.000132026 0.000011631 9 1 -0.000041896 0.000035288 -0.000065698 10 1 0.000327120 -0.000057438 0.000273566 11 1 -0.000074776 0.000134176 0.000032536 12 1 -0.000097688 0.000031894 0.000099433 13 1 0.000056849 -0.000010031 0.000000927 14 1 0.000003347 -0.000002790 -0.000023214 15 1 -0.000065790 -0.000037182 -0.000091813 16 6 0.000550992 -0.000646025 0.000015804 17 1 -0.000208140 -0.000062848 -0.000093821 18 6 0.000427195 0.000031992 -0.000770146 19 1 0.000042434 0.000118092 -0.000042574 20 3 0.000151190 0.000146004 0.000082592 ------------------------------------------------------------------- Cartesian Forces: Max 0.001171102 RMS 0.000304678 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001109133 RMS 0.000179813 Search for a saddle point. Step number 27 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 11 12 14 15 16 17 18 19 20 21 23 24 26 27 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.08021 0.00101 0.00423 0.00597 0.01281 Eigenvalues --- 0.01326 0.01590 0.01929 0.02345 0.02446 Eigenvalues --- 0.02662 0.02916 0.03174 0.03254 0.03418 Eigenvalues --- 0.03575 0.03907 0.04855 0.05277 0.05861 Eigenvalues --- 0.06232 0.06699 0.07167 0.07416 0.07582 Eigenvalues --- 0.09460 0.09750 0.09791 0.10411 0.12494 Eigenvalues --- 0.13572 0.14319 0.14823 0.15935 0.18825 Eigenvalues --- 0.24653 0.25075 0.25493 0.25542 0.25567 Eigenvalues --- 0.26694 0.26794 0.27187 0.27515 0.27716 Eigenvalues --- 0.28439 0.32651 0.34853 0.36815 0.38034 Eigenvalues --- 0.40636 0.43617 0.47029 0.56244 Eigenvectors required to have negative eigenvalues: D27 D5 D26 D11 D25 1 0.34086 -0.28520 0.27291 -0.25169 0.23140 D53 D1 D22 A24 D3 1 0.22929 -0.20432 -0.19185 -0.17720 -0.16046 RFO step: Lambda0=1.663813160D-06 Lambda=-2.96330397D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00933630 RMS(Int)= 0.00004160 Iteration 2 RMS(Cart)= 0.00004969 RMS(Int)= 0.00001147 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001147 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.73281 0.00111 0.00000 0.00310 0.00310 2.73592 R2 2.04407 0.00000 0.00000 0.00006 0.00006 2.04413 R3 2.60479 0.00053 0.00000 0.00034 0.00034 2.60512 R4 4.68892 -0.00010 0.00000 -0.00412 -0.00412 4.68480 R5 2.83993 0.00036 0.00000 -0.00089 -0.00089 2.83904 R6 2.07593 0.00023 0.00000 0.00085 0.00085 2.07678 R7 2.84725 0.00033 0.00000 0.00066 0.00066 2.84791 R8 2.07871 -0.00004 0.00000 -0.00104 -0.00104 2.07767 R9 2.66123 0.00087 0.00000 0.00042 0.00042 2.66165 R10 2.88656 0.00030 0.00000 0.00085 0.00086 2.88742 R11 2.09089 0.00000 0.00000 0.00053 0.00053 2.09142 R12 2.09743 0.00000 0.00000 -0.00024 -0.00024 2.09719 R13 2.88456 0.00012 0.00000 0.00072 0.00073 2.88529 R14 2.09219 -0.00003 0.00000 -0.00017 -0.00017 2.09202 R15 2.09854 0.00000 0.00000 0.00004 0.00004 2.09858 R16 2.08095 0.00000 0.00000 0.00009 0.00009 2.08104 R17 2.09433 0.00005 0.00000 -0.00007 -0.00007 2.09426 R18 2.04725 -0.00006 0.00000 -0.00045 -0.00045 2.04680 R19 2.68169 -0.00032 0.00000 0.00000 -0.00001 2.68168 R20 4.98872 0.00002 0.00000 0.00090 0.00090 4.98961 R21 2.03575 -0.00007 0.00000 -0.00040 -0.00040 2.03535 R22 4.48298 0.00017 0.00000 0.00438 0.00437 4.48736 A1 2.08477 -0.00006 0.00000 -0.00240 -0.00240 2.08238 A2 2.07719 0.00002 0.00000 0.00247 0.00245 2.07964 A3 1.15421 0.00025 0.00000 -0.00085 -0.00085 1.15335 A4 2.11810 0.00006 0.00000 0.00056 0.00054 2.11864 A5 2.08490 -0.00005 0.00000 0.00706 0.00706 2.09196 A6 2.09203 0.00030 0.00000 0.00521 0.00521 2.09723 A7 2.01480 -0.00020 0.00000 -0.00274 -0.00276 2.01205 A8 1.89764 0.00008 0.00000 0.00218 0.00219 1.89982 A9 1.92058 -0.00017 0.00000 0.00130 0.00131 1.92189 A10 2.15761 0.00015 0.00000 -0.00160 -0.00160 2.15601 A11 2.04675 0.00003 0.00000 0.00275 0.00274 2.04950 A12 1.94191 0.00008 0.00000 0.00202 0.00198 1.94389 A13 1.92703 -0.00009 0.00000 -0.00166 -0.00165 1.92538 A14 1.90118 0.00008 0.00000 0.00150 0.00151 1.90270 A15 1.92348 -0.00008 0.00000 -0.00232 -0.00231 1.92117 A16 1.91416 0.00000 0.00000 0.00049 0.00050 1.91466 A17 1.85388 0.00001 0.00000 -0.00007 -0.00008 1.85380 A18 1.97613 0.00012 0.00000 0.00217 0.00212 1.97825 A19 1.91862 0.00000 0.00000 -0.00007 -0.00005 1.91856 A20 1.88055 -0.00006 0.00000 -0.00086 -0.00084 1.87971 A21 1.91193 -0.00013 0.00000 -0.00120 -0.00119 1.91074 A22 1.91648 0.00003 0.00000 -0.00036 -0.00035 1.91614 A23 1.85610 0.00003 0.00000 0.00021 0.00021 1.85630 A24 1.85483 -0.00015 0.00000 0.00144 0.00141 1.85624 A25 1.95512 0.00007 0.00000 -0.00067 -0.00066 1.95446 A26 1.91608 0.00006 0.00000 0.00057 0.00058 1.91666 A27 1.94851 0.00008 0.00000 -0.00083 -0.00081 1.94770 A28 1.91936 0.00000 0.00000 0.00025 0.00025 1.91960 A29 1.87044 -0.00006 0.00000 -0.00072 -0.00072 1.86972 A30 2.13130 0.00012 0.00000 0.00079 0.00079 2.13209 A31 2.03669 -0.00012 0.00000 -0.00039 -0.00040 2.03629 A32 2.10202 0.00002 0.00000 0.00037 0.00037 2.10238 A33 2.32110 -0.00001 0.00000 0.00480 0.00480 2.32591 A34 2.04992 0.00013 0.00000 -0.00122 -0.00124 2.04868 A35 2.12391 0.00004 0.00000 0.00194 0.00195 2.12586 A36 1.32597 0.00004 0.00000 0.00265 0.00264 1.32861 A37 2.10776 -0.00018 0.00000 -0.00087 -0.00087 2.10689 A38 1.85630 -0.00007 0.00000 -0.00417 -0.00416 1.85213 A39 1.02479 0.00000 0.00000 -0.00002 -0.00003 1.02476 D1 1.62800 -0.00005 0.00000 -0.00661 -0.00659 1.62141 D2 -0.69480 -0.00029 0.00000 -0.01304 -0.01303 -0.70783 D3 -1.59735 0.00015 0.00000 0.00178 0.00179 -1.59556 D4 2.36303 -0.00009 0.00000 -0.00466 -0.00465 2.35839 D5 -2.70785 0.00001 0.00000 0.00193 0.00194 -2.70590 D6 1.25254 -0.00023 0.00000 -0.00450 -0.00450 1.24805 D7 3.07058 -0.00023 0.00000 -0.00362 -0.00363 3.06695 D8 -0.24422 -0.00011 0.00000 0.00144 0.00144 -0.24278 D9 -0.15643 -0.00003 0.00000 0.00478 0.00479 -0.15165 D10 2.81195 0.00008 0.00000 0.00984 0.00986 2.82181 D11 1.79238 -0.00012 0.00000 0.00244 0.00242 1.79480 D12 -2.54365 -0.00007 0.00000 -0.00253 -0.00256 -2.54621 D13 1.00017 -0.00003 0.00000 -0.01208 -0.01209 0.98809 D14 -3.14144 -0.00014 0.00000 -0.01481 -0.01483 3.12692 D15 -1.11206 -0.00014 0.00000 -0.01496 -0.01497 -1.12703 D16 -2.91175 0.00006 0.00000 -0.00822 -0.00821 -2.91996 D17 -0.77018 -0.00005 0.00000 -0.01096 -0.01095 -0.78113 D18 1.25920 -0.00005 0.00000 -0.01111 -0.01109 1.24811 D19 2.48054 -0.00009 0.00000 -0.02003 -0.02004 2.46050 D20 0.33595 -0.00001 0.00000 -0.01996 -0.01996 0.31599 D21 -1.67975 -0.00001 0.00000 -0.01970 -0.01971 -1.69946 D22 -1.25584 -0.00007 0.00000 -0.01482 -0.01482 -1.27066 D23 2.88276 0.00001 0.00000 -0.01475 -0.01474 2.86803 D24 0.86706 0.00001 0.00000 -0.01449 -0.01449 0.85257 D25 1.28711 0.00013 0.00000 -0.00285 -0.00287 1.28424 D26 -1.91480 0.00006 0.00000 -0.00583 -0.00585 -1.92065 D27 2.60957 0.00012 0.00000 -0.00218 -0.00220 2.60737 D28 -2.48829 0.00009 0.00000 0.00212 0.00212 -2.48618 D29 0.59299 0.00002 0.00000 -0.00086 -0.00087 0.59212 D30 -1.16583 0.00007 0.00000 0.00279 0.00279 -1.16305 D31 0.96311 -0.00015 0.00000 0.00048 0.00047 0.96358 D32 3.09544 -0.00011 0.00000 0.00001 0.00000 3.09544 D33 -1.11190 -0.00010 0.00000 -0.00094 -0.00094 -1.11284 D34 -1.18051 -0.00003 0.00000 0.00283 0.00283 -1.17768 D35 0.95183 0.00001 0.00000 0.00236 0.00236 0.95419 D36 3.02767 0.00002 0.00000 0.00141 0.00142 3.02909 D37 3.06771 0.00000 0.00000 0.00399 0.00398 3.07169 D38 -1.08314 0.00004 0.00000 0.00351 0.00351 -1.07963 D39 0.99270 0.00005 0.00000 0.00257 0.00257 0.99527 D40 -0.82342 0.00005 0.00000 0.01281 0.01282 -0.81060 D41 -2.95994 0.00002 0.00000 0.01319 0.01320 -2.94674 D42 1.24944 0.00004 0.00000 0.01445 0.01445 1.26389 D43 1.32486 0.00005 0.00000 0.01336 0.01336 1.33822 D44 -0.81166 0.00002 0.00000 0.01374 0.01373 -0.79792 D45 -2.88547 0.00004 0.00000 0.01500 0.01499 -2.87048 D46 -2.92602 0.00003 0.00000 0.01271 0.01272 -2.91330 D47 1.22064 -0.00001 0.00000 0.01309 0.01310 1.23374 D48 -0.85317 0.00002 0.00000 0.01435 0.01435 -0.83882 D49 0.46870 -0.00009 0.00000 0.00379 0.00378 0.47248 D50 -2.61317 -0.00002 0.00000 0.00664 0.00662 -2.60655 D51 -2.84301 0.00003 0.00000 0.00881 0.00880 -2.83421 D52 0.35830 0.00010 0.00000 0.01166 0.01165 0.36995 D53 -1.68155 0.00005 0.00000 0.00165 0.00167 -1.67987 D54 2.51761 -0.00001 0.00000 -0.00141 -0.00139 2.51622 Item Value Threshold Converged? Maximum Force 0.001109 0.000450 NO RMS Force 0.000180 0.000300 YES Maximum Displacement 0.032810 0.001800 NO RMS Displacement 0.009338 0.001200 NO Predicted change in Energy=-1.407122D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.118537 1.138923 -0.462065 2 6 0 0.132622 1.142231 0.598143 3 6 0 0.082711 -1.178789 0.589527 4 6 0 -1.331447 1.206372 0.267290 5 6 0 -1.321112 -1.228695 0.043646 6 6 0 -1.744578 0.060850 -0.655612 7 1 0 1.548668 2.076341 -0.788143 8 1 0 -1.936124 1.184559 1.193977 9 1 0 -2.034729 -1.458373 0.858238 10 1 0 0.339387 1.830978 1.429192 11 1 0 0.127431 -1.684615 1.564689 12 1 0 -1.549338 2.178289 -0.222115 13 1 0 -1.376151 -2.078427 -0.669223 14 1 0 -2.825268 0.071166 -0.867112 15 1 0 -1.220848 0.154116 -1.627823 16 6 0 1.553462 -0.066202 -0.970959 17 1 0 2.237374 -0.125092 -1.808778 18 6 0 1.234392 -1.227174 -0.219864 19 1 0 1.885908 -2.084785 -0.229295 20 3 0 1.901564 0.087183 1.641885 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.447785 0.000000 3 C 2.747830 2.321573 0.000000 4 C 2.557133 1.502356 2.791536 0.000000 5 C 3.437040 2.835860 1.507049 2.445337 0.000000 6 C 3.065473 2.503031 2.534968 1.527955 1.526830 7 H 1.081709 2.190785 3.826602 3.188393 4.455421 8 H 3.474984 2.153258 3.166460 1.106733 2.743227 9 H 4.293277 3.395320 2.152655 2.818632 1.107051 10 H 2.159368 1.098984 3.135222 2.128810 3.746811 11 H 3.614192 2.987524 1.099455 3.488463 2.149352 12 H 2.873224 2.138978 3.819990 1.109783 3.424946 13 H 4.076484 3.775613 2.126518 3.415986 1.110520 14 H 4.105821 3.470341 3.484326 2.192501 2.186688 15 H 2.793127 2.786248 2.896989 2.170467 2.171641 16 C 1.378571 2.437454 2.415797 3.387537 3.262512 17 H 2.159436 3.439384 3.391861 4.338126 4.160797 18 C 2.381280 2.738086 1.408483 3.569733 2.569054 19 H 3.321947 3.764611 2.177801 4.629220 3.330520 20 Li 2.479091 2.309043 2.453236 3.687065 3.830345 6 7 8 9 10 6 C 0.000000 7 H 3.863320 0.000000 8 H 2.172646 4.107050 0.000000 9 H 2.164248 5.295801 2.665995 0.000000 10 H 3.438411 2.537546 2.377211 4.096614 0.000000 11 H 3.388333 4.658382 3.553568 2.285869 3.524582 12 H 2.170158 3.150940 1.772687 3.824667 2.532730 13 H 2.170813 5.082402 3.798968 1.775198 4.757085 14 H 1.101240 4.812305 2.505655 2.437473 4.287772 15 H 1.108235 3.474224 3.088039 3.072949 3.819887 16 C 3.315517 2.150334 4.292850 4.261363 3.291504 17 H 4.149736 2.522364 5.305640 5.209748 4.232377 18 C 3.274621 3.366738 4.227005 3.450059 3.587856 19 H 4.238623 4.212008 5.227068 4.116614 4.524987 20 Li 4.309702 3.160115 4.016554 4.300842 2.350842 11 12 13 14 15 11 H 0.000000 12 H 4.574522 0.000000 13 H 2.721435 4.283635 0.000000 14 H 4.208902 2.546367 2.599972 0.000000 15 H 3.923126 2.486201 2.434601 1.777561 0.000000 16 C 3.329014 3.902035 3.566893 4.382115 2.859512 17 H 4.273670 4.707681 4.262824 5.153212 3.474191 18 C 2.149243 4.398447 2.782353 4.311086 3.149368 19 H 2.543768 5.474922 3.291596 5.220164 4.076824 20 Li 2.508540 4.444766 4.557905 5.351473 4.521607 16 17 18 19 20 16 C 0.000000 17 H 1.083118 0.000000 18 C 1.419086 2.178349 0.000000 19 H 2.176066 2.541395 1.077060 0.000000 20 Li 2.640390 3.473457 2.374607 2.866881 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 -1.059601 -1.225115 -0.413557 2 6 0 -0.040104 -1.161913 0.612461 3 6 0 -0.157870 1.156664 0.618228 4 6 0 1.412523 -1.118646 0.231574 5 6 0 1.219087 1.310284 0.025280 6 6 0 1.710040 0.057826 -0.696888 7 1 0 -1.432045 -2.189696 -0.731303 8 1 0 2.045594 -1.057335 1.137290 9 1 0 1.941916 1.587283 0.816704 10 1 0 -0.167984 -1.867491 1.445271 11 1 0 -0.205326 1.653589 1.597827 12 1 0 1.682897 -2.070094 -0.271677 13 1 0 1.188195 2.164938 -0.683145 14 1 0 2.780744 0.126549 -0.945084 15 1 0 1.161240 -0.068700 -1.651348 16 6 0 -1.597477 -0.052304 -0.899007 17 1 0 -2.312286 -0.039243 -1.712655 18 6 0 -1.337218 1.125328 -0.151174 19 1 0 -2.048766 1.933665 -0.132504 20 3 0 -1.843486 -0.242070 1.723039 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6375120 1.9279718 1.5368209 Standard basis: VSTO-6G (5D, 7F) There are 47 symmetry adapted cartesian basis functions of A symmetry. There are 47 symmetry adapted basis functions of A symmetry. 47 basis functions, 282 primitive gaussians, 47 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 221.2771080468 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 pm6 TS berny.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.001810 0.000149 -0.001281 Ang= -0.25 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) = 0.108619247598 A.U. after 14 cycles NFock= 13 Conv=0.61D-08 -V/T= 1.0039 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 -0.000130146 -0.000013207 -0.000072304 2 6 0.000065525 -0.000102277 -0.000115260 3 6 0.000124852 0.000002675 -0.000050054 4 6 0.000035262 0.000024725 -0.000078957 5 6 0.000018823 0.000015489 -0.000039535 6 6 -0.000009300 0.000028988 0.000073354 7 1 0.000009698 -0.000006473 0.000062269 8 1 0.000007584 -0.000005644 0.000003513 9 1 0.000003310 -0.000005089 0.000004790 10 1 -0.000028471 0.000015840 -0.000034243 11 1 0.000015135 -0.000031228 0.000011039 12 1 -0.000010004 -0.000003485 0.000013314 13 1 0.000003741 0.000010963 -0.000004468 14 1 0.000004346 0.000005658 -0.000016830 15 1 0.000011181 -0.000004226 0.000014109 16 6 -0.000011905 0.000134178 0.000079634 17 1 -0.000014007 0.000003202 -0.000029369 18 6 -0.000145256 -0.000004818 0.000105694 19 1 -0.000019896 -0.000009150 0.000041171 20 3 0.000069528 -0.000056121 0.000032134 ------------------------------------------------------------------- Cartesian Forces: Max 0.000145256 RMS 0.000052110 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000176086 RMS 0.000032983 Search for a saddle point. Step number 28 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 11 12 14 15 16 17 18 19 20 21 23 24 26 27 28 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08106 0.00055 0.00521 0.00681 0.01237 Eigenvalues --- 0.01309 0.01574 0.01941 0.02375 0.02469 Eigenvalues --- 0.02670 0.02911 0.03175 0.03267 0.03412 Eigenvalues --- 0.03577 0.03848 0.04862 0.05299 0.05864 Eigenvalues --- 0.06230 0.06696 0.07167 0.07416 0.07573 Eigenvalues --- 0.09457 0.09760 0.09793 0.10410 0.12447 Eigenvalues --- 0.13534 0.14314 0.14817 0.15865 0.18723 Eigenvalues --- 0.24648 0.25073 0.25493 0.25542 0.25567 Eigenvalues --- 0.26696 0.26795 0.27182 0.27513 0.27710 Eigenvalues --- 0.28437 0.32653 0.34846 0.36810 0.38047 Eigenvalues --- 0.40637 0.43628 0.47009 0.56204 Eigenvectors required to have negative eigenvalues: D27 D5 D26 D11 D25 1 0.34295 -0.28349 0.27810 -0.25004 0.23450 D53 D1 D22 A24 D13 1 0.22701 -0.20175 -0.19370 -0.17748 0.16127 RFO step: Lambda0=1.140685679D-08 Lambda=-8.98987747D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00194330 RMS(Int)= 0.00000177 Iteration 2 RMS(Cart)= 0.00000230 RMS(Int)= 0.00000048 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000048 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.73592 -0.00016 0.00000 -0.00019 -0.00019 2.73573 R2 2.04413 -0.00002 0.00000 0.00000 0.00000 2.04414 R3 2.60512 -0.00010 0.00000 -0.00046 -0.00046 2.60467 R4 4.68480 0.00010 0.00000 0.00255 0.00255 4.68736 R5 2.83904 -0.00005 0.00000 -0.00008 -0.00008 2.83896 R6 2.07678 -0.00002 0.00000 -0.00003 -0.00003 2.07675 R7 2.84791 0.00000 0.00000 0.00013 0.00013 2.84804 R8 2.07767 0.00002 0.00000 0.00005 0.00005 2.07772 R9 2.66165 -0.00018 0.00000 -0.00070 -0.00070 2.66095 R10 2.88742 -0.00007 0.00000 -0.00027 -0.00027 2.88714 R11 2.09142 0.00000 0.00000 0.00006 0.00006 2.09149 R12 2.09719 -0.00001 0.00000 -0.00006 -0.00006 2.09712 R13 2.88529 0.00000 0.00000 0.00002 0.00002 2.88531 R14 2.09202 0.00000 0.00000 -0.00002 -0.00002 2.09200 R15 2.09858 -0.00001 0.00000 0.00002 0.00002 2.09860 R16 2.08104 0.00000 0.00000 -0.00001 -0.00001 2.08103 R17 2.09426 -0.00001 0.00000 0.00006 0.00006 2.09432 R18 2.04680 0.00001 0.00000 0.00003 0.00003 2.04683 R19 2.68168 0.00006 0.00000 0.00055 0.00055 2.68224 R20 4.98961 -0.00002 0.00000 -0.00011 -0.00011 4.98950 R21 2.03535 -0.00001 0.00000 -0.00005 -0.00005 2.03530 R22 4.48736 -0.00003 0.00000 -0.00201 -0.00201 4.48535 A1 2.08238 -0.00001 0.00000 -0.00029 -0.00029 2.08208 A2 2.07964 0.00000 0.00000 -0.00003 -0.00003 2.07961 A3 1.15335 0.00006 0.00000 -0.00063 -0.00063 1.15273 A4 2.11864 0.00001 0.00000 0.00020 0.00020 2.11884 A5 2.09196 -0.00003 0.00000 0.00010 0.00010 2.09206 A6 2.09723 -0.00002 0.00000 -0.00006 -0.00006 2.09718 A7 2.01205 0.00001 0.00000 -0.00026 -0.00026 2.01179 A8 1.89982 -0.00002 0.00000 -0.00053 -0.00053 1.89930 A9 1.92189 0.00005 0.00000 0.00038 0.00038 1.92227 A10 2.15601 -0.00007 0.00000 -0.00030 -0.00030 2.15571 A11 2.04950 0.00001 0.00000 0.00030 0.00030 2.04980 A12 1.94389 -0.00003 0.00000 -0.00023 -0.00023 1.94366 A13 1.92538 0.00001 0.00000 -0.00016 -0.00016 1.92522 A14 1.90270 0.00001 0.00000 0.00034 0.00034 1.90304 A15 1.92117 0.00000 0.00000 0.00001 0.00001 1.92118 A16 1.91466 0.00002 0.00000 0.00018 0.00018 1.91484 A17 1.85380 -0.00001 0.00000 -0.00013 -0.00013 1.85367 A18 1.97825 0.00002 0.00000 0.00038 0.00037 1.97862 A19 1.91856 -0.00001 0.00000 -0.00009 -0.00009 1.91847 A20 1.87971 0.00000 0.00000 -0.00015 -0.00015 1.87956 A21 1.91074 0.00001 0.00000 0.00013 0.00013 1.91087 A22 1.91614 -0.00002 0.00000 -0.00032 -0.00032 1.91582 A23 1.85630 0.00000 0.00000 0.00003 0.00003 1.85633 A24 1.85624 0.00002 0.00000 0.00044 0.00044 1.85668 A25 1.95446 0.00000 0.00000 0.00015 0.00015 1.95460 A26 1.91666 -0.00002 0.00000 -0.00022 -0.00022 1.91643 A27 1.94770 0.00000 0.00000 0.00011 0.00011 1.94781 A28 1.91960 -0.00001 0.00000 -0.00036 -0.00036 1.91924 A29 1.86972 0.00000 0.00000 -0.00013 -0.00013 1.86959 A30 2.13209 -0.00001 0.00000 0.00018 0.00018 2.13227 A31 2.03629 0.00001 0.00000 -0.00005 -0.00005 2.03624 A32 2.10238 0.00000 0.00000 -0.00003 -0.00003 2.10235 A33 2.32591 -0.00003 0.00000 0.00002 0.00002 2.32592 A34 2.04868 0.00000 0.00000 -0.00030 -0.00030 2.04838 A35 2.12586 -0.00002 0.00000 -0.00011 -0.00011 2.12575 A36 1.32861 0.00004 0.00000 0.00130 0.00130 1.32992 A37 2.10689 0.00003 0.00000 0.00043 0.00043 2.10732 A38 1.85213 -0.00003 0.00000 -0.00148 -0.00148 1.85066 A39 1.02476 -0.00001 0.00000 -0.00010 -0.00010 1.02466 D1 1.62141 -0.00001 0.00000 -0.00011 -0.00011 1.62130 D2 -0.70783 0.00002 0.00000 0.00116 0.00116 -0.70666 D3 -1.59556 -0.00002 0.00000 -0.00191 -0.00191 -1.59747 D4 2.35839 0.00002 0.00000 -0.00064 -0.00064 2.35775 D5 -2.70590 -0.00002 0.00000 -0.00019 -0.00019 -2.70609 D6 1.24805 0.00001 0.00000 0.00108 0.00108 1.24913 D7 3.06695 -0.00004 0.00000 0.00094 0.00094 3.06789 D8 -0.24278 -0.00001 0.00000 0.00161 0.00161 -0.24117 D9 -0.15165 -0.00004 0.00000 -0.00092 -0.00092 -0.15256 D10 2.82181 -0.00002 0.00000 -0.00025 -0.00025 2.82156 D11 1.79480 -0.00005 0.00000 0.00049 0.00049 1.79530 D12 -2.54621 -0.00003 0.00000 -0.00015 -0.00015 -2.54636 D13 0.98809 0.00002 0.00000 -0.00171 -0.00171 0.98637 D14 3.12692 0.00001 0.00000 -0.00197 -0.00197 3.12495 D15 -1.12703 0.00001 0.00000 -0.00202 -0.00202 -1.12905 D16 -2.91996 0.00000 0.00000 -0.00282 -0.00282 -2.92278 D17 -0.78113 -0.00001 0.00000 -0.00308 -0.00308 -0.78421 D18 1.24811 -0.00001 0.00000 -0.00313 -0.00313 1.24498 D19 2.46050 0.00002 0.00000 -0.00353 -0.00353 2.45697 D20 0.31599 0.00000 0.00000 -0.00389 -0.00389 0.31210 D21 -1.69946 0.00001 0.00000 -0.00380 -0.00380 -1.70326 D22 -1.27066 0.00001 0.00000 -0.00276 -0.00276 -1.27341 D23 2.86803 -0.00001 0.00000 -0.00312 -0.00312 2.86491 D24 0.85257 -0.00001 0.00000 -0.00302 -0.00302 0.84955 D25 1.28424 -0.00001 0.00000 -0.00178 -0.00178 1.28246 D26 -1.92065 -0.00001 0.00000 -0.00120 -0.00120 -1.92185 D27 2.60737 0.00000 0.00000 -0.00023 -0.00023 2.60714 D28 -2.48618 -0.00002 0.00000 -0.00095 -0.00095 -2.48713 D29 0.59212 -0.00001 0.00000 -0.00037 -0.00037 0.59174 D30 -1.16305 0.00000 0.00000 0.00060 0.00060 -1.16245 D31 0.96358 -0.00001 0.00000 0.00018 0.00018 0.96375 D32 3.09544 0.00001 0.00000 0.00069 0.00069 3.09613 D33 -1.11284 0.00000 0.00000 0.00047 0.00047 -1.11237 D34 -1.17768 0.00000 0.00000 0.00053 0.00053 -1.17715 D35 0.95419 0.00002 0.00000 0.00105 0.00105 0.95523 D36 3.02909 0.00001 0.00000 0.00083 0.00083 3.02992 D37 3.07169 0.00000 0.00000 0.00058 0.00058 3.07227 D38 -1.07963 0.00001 0.00000 0.00109 0.00109 -1.07854 D39 0.99527 0.00001 0.00000 0.00087 0.00087 0.99615 D40 -0.81060 0.00001 0.00000 0.00248 0.00248 -0.80812 D41 -2.94674 0.00000 0.00000 0.00195 0.00195 -2.94479 D42 1.26389 0.00000 0.00000 0.00227 0.00227 1.26617 D43 1.33822 0.00001 0.00000 0.00272 0.00272 1.34094 D44 -0.79792 0.00000 0.00000 0.00219 0.00219 -0.79573 D45 -2.87048 0.00000 0.00000 0.00251 0.00251 -2.86796 D46 -2.91330 0.00001 0.00000 0.00265 0.00265 -2.91066 D47 1.23374 0.00000 0.00000 0.00211 0.00211 1.23585 D48 -0.83882 0.00000 0.00000 0.00244 0.00244 -0.83638 D49 0.47248 -0.00002 0.00000 0.00101 0.00100 0.47348 D50 -2.60655 -0.00002 0.00000 0.00045 0.00045 -2.60609 D51 -2.83421 0.00000 0.00000 0.00168 0.00168 -2.83253 D52 0.36995 0.00000 0.00000 0.00113 0.00113 0.37108 D53 -1.67987 0.00002 0.00000 0.00098 0.00098 -1.67889 D54 2.51622 0.00003 0.00000 0.00067 0.00067 2.51689 Item Value Threshold Converged? Maximum Force 0.000176 0.000450 YES RMS Force 0.000033 0.000300 YES Maximum Displacement 0.007474 0.001800 NO RMS Displacement 0.001943 0.001200 NO Predicted change in Energy=-4.437659D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.117573 1.138176 -0.463700 2 6 0 0.133028 1.142228 0.597642 3 6 0 0.082452 -1.178720 0.589939 4 6 0 -1.331378 1.206359 0.268475 5 6 0 -1.320638 -1.228740 0.041996 6 6 0 -1.744867 0.061723 -0.655127 7 1 0 1.547171 2.075517 -0.790710 8 1 0 -1.934910 1.183114 1.195913 9 1 0 -2.035033 -1.461245 0.855088 10 1 0 0.340498 1.832419 1.427296 11 1 0 0.125952 -1.683426 1.565767 12 1 0 -1.550466 2.178759 -0.219363 13 1 0 -1.373667 -2.076822 -0.673001 14 1 0 -2.825630 0.072070 -0.866223 15 1 0 -1.221618 0.156157 -1.627520 16 6 0 1.553306 -0.067161 -0.970745 17 1 0 2.236937 -0.126977 -1.808749 18 6 0 1.234770 -1.227489 -0.217880 19 1 0 1.886733 -2.084750 -0.225340 20 3 0 1.902247 0.087664 1.641842 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.447685 0.000000 3 C 2.747660 2.321511 0.000000 4 C 2.556969 1.502315 2.791210 0.000000 5 C 3.435533 2.836084 1.507118 2.445631 0.000000 6 C 3.064140 2.502680 2.535346 1.527810 1.526841 7 H 1.081711 2.190514 3.826441 3.188002 4.453744 8 H 3.474764 2.153130 3.164682 1.106767 2.743337 9 H 4.293614 3.397770 2.152643 2.820524 1.107041 10 H 2.159093 1.098970 3.136035 2.128377 3.748216 11 H 3.614344 2.986910 1.099482 3.486780 2.149707 12 H 2.874186 2.139169 3.820216 1.109751 3.425226 13 H 4.072628 3.774512 2.126473 3.415764 1.110529 14 H 4.104565 3.470129 3.484512 2.192473 2.186771 15 H 2.791174 2.785452 2.898209 2.170200 2.171411 16 C 1.378330 2.437139 2.415514 3.388056 3.261052 17 H 2.159339 3.439190 3.391411 4.338838 4.158782 18 C 2.381288 2.737603 1.408114 3.570052 2.568588 19 H 3.321998 3.763796 2.177383 4.629415 3.330382 20 Li 2.480442 2.309241 2.453952 3.686997 3.831372 6 7 8 9 10 6 C 0.000000 7 H 3.861510 0.000000 8 H 2.172552 4.107060 0.000000 9 H 2.164342 5.296180 2.668112 0.000000 10 H 3.438109 2.536672 2.377523 4.101073 0.000000 11 H 3.387901 4.658594 3.549788 2.285670 3.525106 12 H 2.170143 3.151579 1.772600 3.826079 2.531241 13 H 2.170596 5.078097 3.799344 1.775217 4.757287 14 H 1.101235 4.810498 2.506035 2.437008 4.287590 15 H 1.108267 3.471367 3.087913 3.072617 3.818634 16 C 3.315745 2.150237 4.292464 4.260671 3.290882 17 H 4.149844 2.522531 5.305529 5.208265 4.231749 18 C 3.275895 3.366835 4.225717 3.449278 3.587390 19 H 4.240351 4.212216 5.225308 4.115377 4.523965 20 Li 4.310241 3.161479 4.015300 4.303520 2.351438 11 12 13 14 15 11 H 0.000000 12 H 4.573132 0.000000 13 H 2.723178 4.283341 0.000000 14 H 4.208108 2.546096 2.600628 0.000000 15 H 3.923912 2.486356 2.433191 1.777498 0.000000 16 C 3.329196 3.904117 3.562943 4.382395 2.860319 17 H 4.273891 4.710306 4.257732 5.153402 3.474853 18 C 2.149128 4.400008 2.780728 4.312314 3.152047 19 H 2.543516 5.476484 3.290998 5.221969 4.080393 20 Li 2.509536 4.444996 4.557972 5.351958 4.522383 16 17 18 19 20 16 C 0.000000 17 H 1.083134 0.000000 18 C 1.419378 2.178607 0.000000 19 H 2.176572 2.542184 1.077036 0.000000 20 Li 2.640330 3.473423 2.373546 2.864610 0.000000 Stoichiometry C8H11Li Framework group C1[X(C8H11Li)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.057309 -1.225567 -0.415401 2 6 0 -0.039400 -1.162002 0.612029 3 6 0 -0.159010 1.156416 0.618451 4 6 0 1.413664 -1.117149 0.233159 5 6 0 1.217110 1.311563 0.023784 6 6 0 1.710509 0.058712 -0.696054 7 1 0 -1.428125 -2.190463 -0.734100 8 1 0 2.045229 -1.053723 1.139820 9 1 0 1.939963 1.592309 0.813850 10 1 0 -0.167350 -1.869134 1.443490 11 1 0 -0.205924 1.652346 1.598611 12 1 0 1.686483 -2.068745 -0.268421 13 1 0 1.183494 2.164336 -0.686795 14 1 0 2.781285 0.128560 -0.943600 15 1 0 1.162634 -0.069629 -1.650841 16 6 0 -1.597113 -0.053245 -0.899208 17 1 0 -2.311533 -0.040095 -1.713216 18 6 0 -1.338748 1.124049 -0.149635 19 1 0 -2.051539 1.931217 -0.129224 20 3 0 -1.844280 -0.244546 1.722558 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6377754 1.9280092 1.5369237 Standard basis: VSTO-6G (5D, 7F) There are 47 symmetry adapted cartesian basis functions of A symmetry. There are 47 symmetry adapted basis functions of A symmetry. 47 basis functions, 282 primitive gaussians, 47 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 221.2831035452 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 pm6 TS berny.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000019 0.000126 -0.000514 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) = 0.108618811968 A.U. after 14 cycles NFock= 13 Conv=0.21D-08 -V/T= 1.0039 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 -0.000001430 0.000027023 -0.000032705 2 6 -0.000034201 0.000018741 0.000012553 3 6 -0.000039498 -0.000027858 0.000031067 4 6 -0.000004739 0.000008569 0.000014626 5 6 -0.000005276 0.000006507 -0.000003944 6 6 -0.000002493 -0.000009796 -0.000014900 7 1 0.000007346 0.000008497 0.000006995 8 1 0.000000482 -0.000002319 0.000000953 9 1 0.000002143 0.000008352 0.000003700 10 1 0.000007172 0.000008053 0.000003786 11 1 -0.000007090 -0.000014687 -0.000009223 12 1 0.000001493 0.000000538 -0.000002190 13 1 -0.000003485 -0.000003153 0.000004389 14 1 0.000000202 -0.000003796 -0.000000564 15 1 -0.000000307 0.000002445 -0.000002092 16 6 0.000046793 -0.000022058 -0.000011056 17 1 -0.000020708 -0.000006657 -0.000012437 18 6 0.000010643 0.000001517 -0.000018492 19 1 0.000023909 0.000011531 0.000008154 20 3 0.000019044 -0.000011450 0.000021378 ------------------------------------------------------------------- Cartesian Forces: Max 0.000046793 RMS 0.000015238 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000053089 RMS 0.000009943 Search for a saddle point. Step number 29 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 11 12 14 15 16 17 18 19 20 21 23 24 26 27 28 29 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08225 0.00069 0.00613 0.00739 0.01160 Eigenvalues --- 0.01302 0.01554 0.01948 0.02308 0.02508 Eigenvalues --- 0.02686 0.02907 0.03160 0.03281 0.03408 Eigenvalues --- 0.03577 0.03829 0.04871 0.05317 0.05891 Eigenvalues --- 0.06231 0.06696 0.07167 0.07416 0.07565 Eigenvalues --- 0.09456 0.09769 0.09791 0.10407 0.12394 Eigenvalues --- 0.13509 0.14309 0.14808 0.15838 0.18655 Eigenvalues --- 0.24646 0.25072 0.25493 0.25542 0.25567 Eigenvalues --- 0.26701 0.26792 0.27175 0.27512 0.27712 Eigenvalues --- 0.28434 0.32652 0.34851 0.36808 0.38049 Eigenvalues --- 0.40636 0.43641 0.47010 0.56295 Eigenvectors required to have negative eigenvalues: D27 D5 D26 D11 D25 1 0.34303 -0.28424 0.28073 -0.24912 0.23509 D53 D1 D22 A24 D13 1 0.22566 -0.20128 -0.19084 -0.18027 0.16014 RFO step: Lambda0=4.582825196D-09 Lambda=-1.04961130D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00028392 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.73573 0.00004 0.00000 0.00017 0.00017 2.73589 R2 2.04414 0.00001 0.00000 0.00000 0.00000 2.04414 R3 2.60467 0.00004 0.00000 0.00001 0.00001 2.60467 R4 4.68736 0.00003 0.00000 0.00034 0.00034 4.68770 R5 2.83896 0.00001 0.00000 0.00002 0.00002 2.83898 R6 2.07675 0.00001 0.00000 0.00000 0.00000 2.07675 R7 2.84804 0.00000 0.00000 0.00003 0.00003 2.84807 R8 2.07772 0.00000 0.00000 0.00000 0.00000 2.07771 R9 2.66095 0.00005 0.00000 0.00007 0.00007 2.66102 R10 2.88714 0.00002 0.00000 0.00009 0.00009 2.88723 R11 2.09149 0.00000 0.00000 -0.00001 -0.00001 2.09148 R12 2.09712 0.00000 0.00000 -0.00002 -0.00002 2.09711 R13 2.88531 0.00001 0.00000 0.00000 0.00000 2.88531 R14 2.09200 0.00000 0.00000 0.00001 0.00001 2.09202 R15 2.09860 0.00000 0.00000 -0.00002 -0.00002 2.09857 R16 2.08103 0.00000 0.00000 -0.00001 -0.00001 2.08102 R17 2.09432 0.00000 0.00000 -0.00001 -0.00001 2.09431 R18 2.04683 0.00000 0.00000 -0.00004 -0.00004 2.04679 R19 2.68224 0.00001 0.00000 0.00009 0.00009 2.68233 R20 4.98950 0.00000 0.00000 -0.00003 -0.00003 4.98947 R21 2.03530 0.00001 0.00000 0.00001 0.00001 2.03531 R22 4.48535 0.00001 0.00000 -0.00041 -0.00041 4.48494 A1 2.08208 -0.00001 0.00000 -0.00001 -0.00001 2.08207 A2 2.07961 0.00000 0.00000 -0.00011 -0.00011 2.07949 A3 1.15273 0.00002 0.00000 0.00007 0.00007 1.15280 A4 2.11884 0.00000 0.00000 0.00013 0.00013 2.11897 A5 2.09206 0.00000 0.00000 0.00001 0.00001 2.09207 A6 2.09718 0.00001 0.00000 -0.00018 -0.00018 2.09700 A7 2.01179 -0.00001 0.00000 -0.00004 -0.00004 2.01174 A8 1.89930 0.00000 0.00000 0.00012 0.00012 1.89942 A9 1.92227 -0.00001 0.00000 -0.00009 -0.00009 1.92217 A10 2.15571 0.00001 0.00000 0.00013 0.00013 2.15585 A11 2.04980 0.00000 0.00000 -0.00004 -0.00004 2.04975 A12 1.94366 0.00000 0.00000 -0.00012 -0.00012 1.94354 A13 1.92522 0.00000 0.00000 0.00000 0.00000 1.92522 A14 1.90304 0.00000 0.00000 0.00006 0.00006 1.90310 A15 1.92118 0.00000 0.00000 -0.00001 -0.00001 1.92117 A16 1.91484 0.00000 0.00000 0.00003 0.00003 1.91487 A17 1.85367 0.00000 0.00000 0.00005 0.00005 1.85372 A18 1.97862 0.00000 0.00000 -0.00005 -0.00005 1.97857 A19 1.91847 0.00000 0.00000 -0.00005 -0.00005 1.91842 A20 1.87956 0.00000 0.00000 0.00006 0.00006 1.87962 A21 1.91087 0.00000 0.00000 -0.00007 -0.00007 1.91080 A22 1.91582 0.00000 0.00000 0.00010 0.00010 1.91592 A23 1.85633 0.00000 0.00000 0.00002 0.00002 1.85636 A24 1.85668 0.00001 0.00000 -0.00016 -0.00016 1.85652 A25 1.95460 0.00000 0.00000 0.00005 0.00005 1.95465 A26 1.91643 0.00000 0.00000 0.00002 0.00002 1.91645 A27 1.94781 -0.00001 0.00000 0.00001 0.00001 1.94782 A28 1.91924 0.00000 0.00000 0.00007 0.00007 1.91931 A29 1.86959 0.00000 0.00000 0.00002 0.00002 1.86960 A30 2.13227 0.00001 0.00000 0.00013 0.00013 2.13241 A31 2.03624 0.00000 0.00000 -0.00009 -0.00009 2.03615 A32 2.10235 0.00000 0.00000 0.00002 0.00002 2.10237 A33 2.32592 0.00000 0.00000 0.00030 0.00030 2.32623 A34 2.04838 0.00001 0.00000 -0.00001 -0.00001 2.04837 A35 2.12575 0.00001 0.00000 0.00015 0.00015 2.12591 A36 1.32992 0.00002 0.00000 0.00031 0.00031 1.33023 A37 2.10732 -0.00002 0.00000 -0.00016 -0.00016 2.10717 A38 1.85066 -0.00001 0.00000 -0.00064 -0.00064 1.85001 A39 1.02466 0.00001 0.00000 -0.00001 -0.00001 1.02465 D1 1.62130 0.00001 0.00000 -0.00027 -0.00027 1.62104 D2 -0.70666 0.00000 0.00000 -0.00021 -0.00021 -0.70687 D3 -1.59747 0.00001 0.00000 -0.00026 -0.00026 -1.59773 D4 2.35775 0.00000 0.00000 -0.00020 -0.00020 2.35754 D5 -2.70609 0.00001 0.00000 -0.00022 -0.00022 -2.70631 D6 1.24913 0.00001 0.00000 -0.00016 -0.00016 1.24897 D7 3.06789 -0.00001 0.00000 -0.00048 -0.00048 3.06742 D8 -0.24117 0.00000 0.00000 -0.00002 -0.00002 -0.24118 D9 -0.15256 -0.00001 0.00000 -0.00048 -0.00048 -0.15304 D10 2.82156 0.00000 0.00000 -0.00002 -0.00002 2.82155 D11 1.79530 0.00000 0.00000 -0.00018 -0.00018 1.79511 D12 -2.54636 0.00000 0.00000 -0.00017 -0.00017 -2.54653 D13 0.98637 0.00000 0.00000 0.00008 0.00008 0.98645 D14 3.12495 0.00000 0.00000 -0.00002 -0.00002 3.12493 D15 -1.12905 0.00000 0.00000 0.00008 0.00008 -1.12897 D16 -2.92278 0.00000 0.00000 -0.00003 -0.00003 -2.92281 D17 -0.78421 0.00000 0.00000 -0.00013 -0.00013 -0.78434 D18 1.24498 0.00000 0.00000 -0.00003 -0.00003 1.24495 D19 2.45697 0.00000 0.00000 0.00032 0.00032 2.45728 D20 0.31210 0.00000 0.00000 0.00048 0.00048 0.31258 D21 -1.70326 0.00000 0.00000 0.00045 0.00045 -1.70280 D22 -1.27341 0.00001 0.00000 0.00028 0.00028 -1.27313 D23 2.86491 0.00001 0.00000 0.00045 0.00045 2.86536 D24 0.84955 0.00001 0.00000 0.00042 0.00042 0.84997 D25 1.28246 -0.00001 0.00000 -0.00031 -0.00031 1.28215 D26 -1.92185 -0.00001 0.00000 -0.00058 -0.00058 -1.92243 D27 2.60714 -0.00001 0.00000 0.00002 0.00002 2.60716 D28 -2.48713 -0.00001 0.00000 -0.00035 -0.00035 -2.48748 D29 0.59174 -0.00001 0.00000 -0.00063 -0.00063 0.59112 D30 -1.16245 -0.00001 0.00000 -0.00003 -0.00003 -1.16247 D31 0.96375 0.00000 0.00000 0.00020 0.00020 0.96395 D32 3.09613 0.00000 0.00000 0.00013 0.00013 3.09626 D33 -1.11237 0.00000 0.00000 0.00020 0.00020 -1.11217 D34 -1.17715 0.00000 0.00000 0.00029 0.00029 -1.17686 D35 0.95523 0.00000 0.00000 0.00023 0.00023 0.95546 D36 3.02992 0.00000 0.00000 0.00029 0.00029 3.03021 D37 3.07227 0.00000 0.00000 0.00021 0.00021 3.07248 D38 -1.07854 0.00000 0.00000 0.00015 0.00015 -1.07839 D39 0.99615 0.00000 0.00000 0.00022 0.00022 0.99636 D40 -0.80812 0.00000 0.00000 -0.00033 -0.00033 -0.80845 D41 -2.94479 0.00000 0.00000 -0.00029 -0.00029 -2.94509 D42 1.26617 0.00000 0.00000 -0.00036 -0.00036 1.26580 D43 1.34094 0.00000 0.00000 -0.00049 -0.00049 1.34045 D44 -0.79573 0.00000 0.00000 -0.00045 -0.00045 -0.79619 D45 -2.86796 0.00000 0.00000 -0.00052 -0.00052 -2.86848 D46 -2.91066 0.00000 0.00000 -0.00044 -0.00044 -2.91110 D47 1.23585 0.00000 0.00000 -0.00041 -0.00041 1.23545 D48 -0.83638 0.00000 0.00000 -0.00047 -0.00047 -0.83685 D49 0.47348 0.00000 0.00000 0.00027 0.00027 0.47375 D50 -2.60609 0.00000 0.00000 0.00053 0.00053 -2.60557 D51 -2.83253 0.00001 0.00000 0.00073 0.00073 -2.83180 D52 0.37108 0.00001 0.00000 0.00099 0.00099 0.37207 D53 -1.67889 0.00001 0.00000 0.00019 0.00019 -1.67870 D54 2.51689 -0.00001 0.00000 -0.00010 -0.00010 2.51679 Item Value Threshold Converged? Maximum Force 0.000053 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.000940 0.001800 YES RMS Displacement 0.000284 0.001200 YES Predicted change in Energy=-5.018949D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4477 -DE/DX = 0.0 ! ! R2 R(1,7) 1.0817 -DE/DX = 0.0 ! ! R3 R(1,16) 1.3783 -DE/DX = 0.0 ! ! R4 R(1,20) 2.4804 -DE/DX = 0.0 ! ! R5 R(2,4) 1.5023 -DE/DX = 0.0 ! ! R6 R(2,10) 1.099 -DE/DX = 0.0 ! ! R7 R(3,5) 1.5071 -DE/DX = 0.0 ! ! R8 R(3,11) 1.0995 -DE/DX = 0.0 ! ! R9 R(3,18) 1.4081 -DE/DX = 0.0001 ! ! R10 R(4,6) 1.5278 -DE/DX = 0.0 ! ! R11 R(4,8) 1.1068 -DE/DX = 0.0 ! ! R12 R(4,12) 1.1098 -DE/DX = 0.0 ! ! R13 R(5,6) 1.5268 -DE/DX = 0.0 ! ! R14 R(5,9) 1.107 -DE/DX = 0.0 ! ! R15 R(5,13) 1.1105 -DE/DX = 0.0 ! ! R16 R(6,14) 1.1012 -DE/DX = 0.0 ! ! R17 R(6,15) 1.1083 -DE/DX = 0.0 ! ! R18 R(16,17) 1.0831 -DE/DX = 0.0 ! ! R19 R(16,18) 1.4194 -DE/DX = 0.0 ! ! R20 R(16,20) 2.6403 -DE/DX = 0.0 ! ! R21 R(18,19) 1.077 -DE/DX = 0.0 ! ! R22 R(18,20) 2.3735 -DE/DX = 0.0 ! ! A1 A(2,1,7) 119.2945 -DE/DX = 0.0 ! ! A2 A(2,1,16) 119.1527 -DE/DX = 0.0 ! ! A3 A(2,1,20) 66.0464 -DE/DX = 0.0 ! ! A4 A(7,1,16) 121.4005 -DE/DX = 0.0 ! ! A5 A(7,1,20) 119.8661 -DE/DX = 0.0 ! ! A6 A(1,2,4) 120.1594 -DE/DX = 0.0 ! ! A7 A(1,2,10) 115.2669 -DE/DX = 0.0 ! ! A8 A(4,2,10) 108.8217 -DE/DX = 0.0 ! ! A9 A(5,3,11) 110.1378 -DE/DX = 0.0 ! ! A10 A(5,3,18) 123.5133 -DE/DX = 0.0 ! ! A11 A(11,3,18) 117.4447 -DE/DX = 0.0 ! ! A12 A(2,4,6) 111.3636 -DE/DX = 0.0 ! ! A13 A(2,4,8) 110.3069 -DE/DX = 0.0 ! ! A14 A(2,4,12) 109.036 -DE/DX = 0.0 ! ! A15 A(6,4,8) 110.0755 -DE/DX = 0.0 ! ! A16 A(6,4,12) 109.7124 -DE/DX = 0.0 ! ! A17 A(8,4,12) 106.2073 -DE/DX = 0.0 ! ! A18 A(3,5,6) 113.3668 -DE/DX = 0.0 ! ! A19 A(3,5,9) 109.9205 -DE/DX = 0.0 ! ! A20 A(3,5,13) 107.6908 -DE/DX = 0.0 ! ! A21 A(6,5,9) 109.4846 -DE/DX = 0.0 ! ! A22 A(6,5,13) 109.7683 -DE/DX = 0.0 ! ! A23 A(9,5,13) 106.3601 -DE/DX = 0.0 ! ! A24 A(4,6,5) 106.3797 -DE/DX = 0.0 ! ! A25 A(4,6,14) 111.9905 -DE/DX = 0.0 ! ! A26 A(4,6,15) 109.8035 -DE/DX = 0.0 ! ! A27 A(5,6,14) 111.6013 -DE/DX = 0.0 ! ! A28 A(5,6,15) 109.9645 -DE/DX = 0.0 ! ! A29 A(14,6,15) 107.1195 -DE/DX = 0.0 ! ! A30 A(1,16,17) 122.1703 -DE/DX = 0.0 ! ! A31 A(1,16,18) 116.6678 -DE/DX = 0.0 ! ! A32 A(17,16,18) 120.4559 -DE/DX = 0.0 ! ! A33 A(17,16,20) 133.2655 -DE/DX = 0.0 ! ! A34 A(3,18,16) 117.3635 -DE/DX = 0.0 ! ! A35 A(3,18,19) 121.7968 -DE/DX = 0.0 ! ! A36 A(3,18,20) 76.1986 -DE/DX = 0.0 ! ! A37 A(16,18,19) 120.7408 -DE/DX = 0.0 ! ! A38 A(19,18,20) 106.0349 -DE/DX = 0.0 ! ! A39 A(1,20,18) 58.7085 -DE/DX = 0.0 ! ! D1 D(7,1,2,4) 92.8939 -DE/DX = 0.0 ! ! D2 D(7,1,2,10) -40.4889 -DE/DX = 0.0 ! ! D3 D(16,1,2,4) -91.5283 -DE/DX = 0.0 ! ! D4 D(16,1,2,10) 135.0889 -DE/DX = 0.0 ! ! D5 D(20,1,2,4) -155.0474 -DE/DX = 0.0 ! ! D6 D(20,1,2,10) 71.5699 -DE/DX = 0.0 ! ! D7 D(2,1,16,17) 175.7774 -DE/DX = 0.0 ! ! D8 D(2,1,16,18) -13.8178 -DE/DX = 0.0 ! ! D9 D(7,1,16,17) -8.7412 -DE/DX = 0.0 ! ! D10 D(7,1,16,18) 161.6636 -DE/DX = 0.0 ! ! D11 D(2,1,20,18) 102.8629 -DE/DX = 0.0 ! ! D12 D(7,1,20,18) -145.8957 -DE/DX = 0.0 ! ! D13 D(1,2,4,6) 56.515 -DE/DX = 0.0 ! ! D14 D(1,2,4,8) 179.0463 -DE/DX = 0.0 ! ! D15 D(1,2,4,12) -64.6899 -DE/DX = 0.0 ! ! D16 D(10,2,4,6) -167.4629 -DE/DX = 0.0 ! ! D17 D(10,2,4,8) -44.9316 -DE/DX = 0.0 ! ! D18 D(10,2,4,12) 71.3322 -DE/DX = 0.0 ! ! D19 D(11,3,5,6) 140.7737 -DE/DX = 0.0 ! ! D20 D(11,3,5,9) 17.882 -DE/DX = 0.0 ! ! D21 D(11,3,5,13) -97.5896 -DE/DX = 0.0 ! ! D22 D(18,3,5,6) -72.9612 -DE/DX = 0.0 ! ! D23 D(18,3,5,9) 164.1471 -DE/DX = 0.0 ! ! D24 D(18,3,5,13) 48.6755 -DE/DX = 0.0 ! ! D25 D(5,3,18,16) 73.4793 -DE/DX = 0.0 ! ! D26 D(5,3,18,19) -110.1141 -DE/DX = 0.0 ! ! D27 D(5,3,18,20) 149.3781 -DE/DX = 0.0 ! ! D28 D(11,3,18,16) -142.5022 -DE/DX = 0.0 ! ! D29 D(11,3,18,19) 33.9045 -DE/DX = 0.0 ! ! D30 D(11,3,18,20) -66.6033 -DE/DX = 0.0 ! ! D31 D(2,4,6,5) 55.2189 -DE/DX = 0.0 ! ! D32 D(2,4,6,14) 177.3952 -DE/DX = 0.0 ! ! D33 D(2,4,6,15) -63.7341 -DE/DX = 0.0 ! ! D34 D(8,4,6,5) -67.4455 -DE/DX = 0.0 ! ! D35 D(8,4,6,14) 54.7308 -DE/DX = 0.0 ! ! D36 D(8,4,6,15) 173.6015 -DE/DX = 0.0 ! ! D37 D(12,4,6,5) 176.0281 -DE/DX = 0.0 ! ! D38 D(12,4,6,14) -61.7956 -DE/DX = 0.0 ! ! D39 D(12,4,6,15) 57.075 -DE/DX = 0.0 ! ! D40 D(3,5,6,4) -46.3017 -DE/DX = 0.0 ! ! D41 D(3,5,6,14) -168.7242 -DE/DX = 0.0 ! ! D42 D(3,5,6,15) 72.5459 -DE/DX = 0.0 ! ! D43 D(9,5,6,4) 76.8303 -DE/DX = 0.0 ! ! D44 D(9,5,6,14) -45.5922 -DE/DX = 0.0 ! ! D45 D(9,5,6,15) -164.3221 -DE/DX = 0.0 ! ! D46 D(13,5,6,4) -166.7684 -DE/DX = 0.0 ! ! D47 D(13,5,6,14) 70.8091 -DE/DX = 0.0 ! ! D48 D(13,5,6,15) -47.9208 -DE/DX = 0.0 ! ! D49 D(1,16,18,3) 27.1285 -DE/DX = 0.0 ! ! D50 D(1,16,18,19) -149.3182 -DE/DX = 0.0 ! ! D51 D(17,16,18,3) -162.292 -DE/DX = 0.0 ! ! D52 D(17,16,18,19) 21.2613 -DE/DX = 0.0 ! ! D53 D(3,18,20,1) -96.1933 -DE/DX = 0.0 ! ! D54 D(19,18,20,1) 144.2071 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.117573 1.138176 -0.463700 2 6 0 0.133028 1.142228 0.597642 3 6 0 0.082452 -1.178720 0.589939 4 6 0 -1.331378 1.206359 0.268475 5 6 0 -1.320638 -1.228740 0.041996 6 6 0 -1.744867 0.061723 -0.655127 7 1 0 1.547171 2.075517 -0.790710 8 1 0 -1.934910 1.183114 1.195913 9 1 0 -2.035033 -1.461245 0.855088 10 1 0 0.340498 1.832419 1.427296 11 1 0 0.125952 -1.683426 1.565767 12 1 0 -1.550466 2.178759 -0.219363 13 1 0 -1.373667 -2.076822 -0.673001 14 1 0 -2.825630 0.072070 -0.866223 15 1 0 -1.221618 0.156157 -1.627520 16 6 0 1.553306 -0.067161 -0.970745 17 1 0 2.236937 -0.126977 -1.808749 18 6 0 1.234770 -1.227489 -0.217880 19 1 0 1.886733 -2.084750 -0.225340 20 3 0 1.902247 0.087664 1.641842 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.447685 0.000000 3 C 2.747660 2.321511 0.000000 4 C 2.556969 1.502315 2.791210 0.000000 5 C 3.435533 2.836084 1.507118 2.445631 0.000000 6 C 3.064140 2.502680 2.535346 1.527810 1.526841 7 H 1.081711 2.190514 3.826441 3.188002 4.453744 8 H 3.474764 2.153130 3.164682 1.106767 2.743337 9 H 4.293614 3.397770 2.152643 2.820524 1.107041 10 H 2.159093 1.098970 3.136035 2.128377 3.748216 11 H 3.614344 2.986910 1.099482 3.486780 2.149707 12 H 2.874186 2.139169 3.820216 1.109751 3.425226 13 H 4.072628 3.774512 2.126473 3.415764 1.110529 14 H 4.104565 3.470129 3.484512 2.192473 2.186771 15 H 2.791174 2.785452 2.898209 2.170200 2.171411 16 C 1.378330 2.437139 2.415514 3.388056 3.261052 17 H 2.159339 3.439190 3.391411 4.338838 4.158782 18 C 2.381288 2.737603 1.408114 3.570052 2.568588 19 H 3.321998 3.763796 2.177383 4.629415 3.330382 20 Li 2.480442 2.309241 2.453952 3.686997 3.831372 6 7 8 9 10 6 C 0.000000 7 H 3.861510 0.000000 8 H 2.172552 4.107060 0.000000 9 H 2.164342 5.296180 2.668112 0.000000 10 H 3.438109 2.536672 2.377523 4.101073 0.000000 11 H 3.387901 4.658594 3.549788 2.285670 3.525106 12 H 2.170143 3.151579 1.772600 3.826079 2.531241 13 H 2.170596 5.078097 3.799344 1.775217 4.757287 14 H 1.101235 4.810498 2.506035 2.437008 4.287590 15 H 1.108267 3.471367 3.087913 3.072617 3.818634 16 C 3.315745 2.150237 4.292464 4.260671 3.290882 17 H 4.149844 2.522531 5.305529 5.208265 4.231749 18 C 3.275895 3.366835 4.225717 3.449278 3.587390 19 H 4.240351 4.212216 5.225308 4.115377 4.523965 20 Li 4.310241 3.161479 4.015300 4.303520 2.351438 11 12 13 14 15 11 H 0.000000 12 H 4.573132 0.000000 13 H 2.723178 4.283341 0.000000 14 H 4.208108 2.546096 2.600628 0.000000 15 H 3.923912 2.486356 2.433191 1.777498 0.000000 16 C 3.329196 3.904117 3.562943 4.382395 2.860319 17 H 4.273891 4.710306 4.257732 5.153402 3.474853 18 C 2.149128 4.400008 2.780728 4.312314 3.152047 19 H 2.543516 5.476484 3.290998 5.221969 4.080393 20 Li 2.509536 4.444996 4.557972 5.351958 4.522383 16 17 18 19 20 16 C 0.000000 17 H 1.083134 0.000000 18 C 1.419378 2.178607 0.000000 19 H 2.176572 2.542184 1.077036 0.000000 20 Li 2.640330 3.473423 2.373546 2.864610 0.000000 Stoichiometry C8H11Li Framework group C1[X(C8H11Li)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.057309 -1.225567 -0.415401 2 6 0 -0.039400 -1.162002 0.612029 3 6 0 -0.159010 1.156416 0.618451 4 6 0 1.413664 -1.117149 0.233159 5 6 0 1.217110 1.311563 0.023784 6 6 0 1.710509 0.058712 -0.696054 7 1 0 -1.428125 -2.190463 -0.734100 8 1 0 2.045229 -1.053723 1.139820 9 1 0 1.939963 1.592309 0.813850 10 1 0 -0.167350 -1.869134 1.443490 11 1 0 -0.205924 1.652346 1.598611 12 1 0 1.686483 -2.068745 -0.268421 13 1 0 1.183494 2.164336 -0.686795 14 1 0 2.781285 0.128560 -0.943600 15 1 0 1.162634 -0.069629 -1.650841 16 6 0 -1.597113 -0.053245 -0.899208 17 1 0 -2.311533 -0.040095 -1.713216 18 6 0 -1.338748 1.124049 -0.149635 19 1 0 -2.051539 1.931217 -0.129224 20 3 0 -1.844280 -0.244546 1.722558 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6377754 1.9280092 1.5369237 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.04268 -0.96298 -0.91549 -0.82490 -0.80245 Alpha occ. eigenvalues -- -0.69547 -0.66417 -0.59608 -0.56912 -0.54524 Alpha occ. eigenvalues -- -0.51587 -0.50283 -0.46420 -0.43503 -0.42304 Alpha occ. eigenvalues -- -0.41253 -0.40736 -0.39431 -0.37647 -0.35157 Alpha occ. eigenvalues -- -0.26210 -0.24413 Alpha virt. eigenvalues -- 0.05176 0.08949 0.09634 0.18042 0.18196 Alpha virt. eigenvalues -- 0.18779 0.19073 0.19848 0.21428 0.21861 Alpha virt. eigenvalues -- 0.22572 0.23564 0.24135 0.24199 0.25165 Alpha virt. eigenvalues -- 0.25711 0.26201 0.26417 0.26527 0.27095 Alpha virt. eigenvalues -- 0.27604 0.27861 0.27970 0.28374 0.28487 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.04268 -0.96298 -0.91549 -0.82490 -0.80245 1 1 C 1S 0.27323 0.33030 -0.28576 0.15808 -0.35756 2 1PX 0.03097 -0.07393 -0.05497 -0.15043 -0.03979 3 1PY 0.08801 0.12155 0.02311 0.09182 0.10092 4 1PZ 0.03130 -0.01409 -0.04476 -0.14527 -0.07576 5 2 C 1S 0.28166 0.04789 -0.34838 -0.30030 -0.24624 6 1PX 0.01769 -0.16267 -0.04129 -0.09797 0.17466 7 1PY 0.04084 0.00852 0.07170 0.04158 0.05465 8 1PZ -0.06866 -0.03719 0.06325 -0.06471 0.03793 9 3 C 1S 0.34238 0.06951 0.40279 -0.33060 -0.05734 10 1PX 0.01476 -0.17406 0.01798 0.10876 -0.21831 11 1PY -0.02805 -0.02505 0.09112 -0.03655 -0.02225 12 1PZ -0.07141 -0.02494 -0.04050 -0.05475 -0.05397 13 4 C 1S 0.31165 -0.27255 -0.36869 -0.21810 0.24362 14 1PX -0.04384 -0.05263 0.05811 0.10306 0.13346 15 1PY 0.06908 -0.06854 0.05165 0.11187 0.01893 16 1PZ -0.02828 0.03507 -0.00380 -0.11545 -0.05493 17 5 C 1S 0.35123 -0.27169 0.34335 0.16479 -0.29298 18 1PX -0.04433 -0.07139 -0.09010 0.15801 0.02231 19 1PY -0.07411 0.06588 0.07045 -0.04776 -0.09633 20 1PZ -0.00422 0.02696 0.03954 -0.11937 -0.06462 21 6 C 1S 0.34136 -0.36717 -0.05719 0.31910 0.19095 22 1PX -0.05746 -0.00308 -0.01086 0.04621 0.05218 23 1PY 0.00768 -0.00627 0.16479 0.11215 -0.15687 24 1PZ 0.07051 -0.06011 -0.01101 -0.06043 -0.01847 25 7 H 1S 0.08631 0.11807 -0.13123 0.07948 -0.19970 26 8 H 1S 0.12622 -0.12896 -0.15165 -0.11626 0.12588 27 9 H 1S 0.14015 -0.13073 0.15018 0.07647 -0.16272 28 10 H 1S 0.10195 0.01659 -0.16739 -0.18361 -0.13521 29 11 H 1S 0.12962 0.02048 0.19518 -0.19794 -0.05644 30 12 H 1S 0.11798 -0.10881 -0.18397 -0.10931 0.13113 31 13 H 1S 0.13722 -0.10453 0.17191 0.09271 -0.14722 32 14 H 1S 0.12619 -0.16512 -0.02522 0.18226 0.11274 33 15 H 1S 0.14596 -0.13177 -0.03007 0.15377 0.08833 34 16 C 1S 0.27540 0.44454 -0.06309 0.33099 0.15144 35 1PX 0.06369 0.02747 -0.01230 -0.03680 -0.05792 36 1PY -0.00356 -0.01548 0.13120 -0.10620 0.25027 37 1PZ 0.08321 0.09275 0.00562 -0.04986 0.00485 38 17 H 1S 0.08298 0.16662 -0.02670 0.18703 0.09237 39 18 C 1S 0.28620 0.33236 0.23816 -0.14207 0.38034 40 1PX 0.07554 -0.02414 0.09645 -0.11295 -0.09074 41 1PY -0.07525 -0.11853 0.06436 -0.11947 -0.00832 42 1PZ 0.01972 -0.02491 0.07190 -0.16455 -0.04403 43 19 H 1S 0.09048 0.12404 0.10744 -0.07699 0.21077 44 20 Li 1S 0.10085 0.08088 -0.00605 -0.05397 -0.01829 45 1PX 0.00427 0.00320 -0.00069 -0.00609 -0.00393 46 1PY 0.00093 0.00108 0.00560 -0.00239 0.00722 47 1PZ -0.00553 -0.00769 0.00058 0.00094 0.00005 6 7 8 9 10 O O O O O Eigenvalues -- -0.69547 -0.66417 -0.59608 -0.56912 -0.54524 1 1 C 1S 0.13757 -0.17764 -0.18590 -0.15531 0.06472 2 1PX 0.10652 0.15904 0.11961 -0.06643 -0.03686 3 1PY -0.09616 -0.00641 0.34652 0.00976 0.16055 4 1PZ 0.13598 0.20860 0.05198 0.04513 0.12265 5 2 C 1S 0.07745 0.32298 0.11676 0.18037 -0.04103 6 1PX -0.21668 -0.03240 0.07477 -0.02814 -0.15121 7 1PY 0.00202 -0.10190 0.19277 -0.07184 0.12961 8 1PZ -0.07403 0.12466 -0.00989 0.29736 0.02309 9 3 C 1S 0.07673 -0.30650 0.10106 0.11411 -0.06956 10 1PX -0.21885 -0.01026 0.11783 0.04517 -0.10792 11 1PY -0.03081 -0.07780 -0.19015 0.04922 -0.13106 12 1PZ -0.01201 -0.17682 -0.07686 0.37930 0.09392 13 4 C 1S -0.25603 -0.14659 -0.04613 -0.14137 0.00088 14 1PX -0.04343 -0.18093 -0.18513 -0.03770 0.20961 15 1PY 0.10948 -0.01237 0.14660 0.09401 0.18738 16 1PZ -0.18030 0.09611 -0.01011 0.08490 0.16062 17 5 C 1S -0.22701 0.17558 -0.04716 -0.11549 0.00619 18 1PX -0.00851 0.15460 -0.18799 0.08521 0.30497 19 1PY -0.14144 0.04988 -0.18978 -0.10077 -0.11999 20 1PZ -0.15251 -0.14282 -0.00551 0.14851 0.20187 21 6 C 1S 0.34172 -0.01777 0.02129 0.14474 -0.01063 22 1PX 0.04167 -0.02599 -0.20614 0.17494 0.25203 23 1PY -0.00501 0.20306 -0.01035 0.02864 0.05620 24 1PZ -0.21123 -0.02107 0.00960 -0.07408 0.31214 25 7 H 1S 0.07295 -0.15244 -0.33072 -0.08086 -0.08070 26 8 H 1S -0.22187 -0.08283 -0.09493 -0.02825 0.18658 27 9 H 1S -0.19744 0.08717 -0.14131 0.04007 0.22424 28 10 H 1S 0.01753 0.26602 -0.03430 0.28938 -0.05720 29 11 H 1S 0.02556 -0.27672 -0.05919 0.32523 -0.01418 30 12 H 1S -0.13050 -0.11572 -0.13279 -0.15331 -0.12774 31 13 H 1S -0.10868 0.15905 -0.11281 -0.17276 -0.15758 32 14 H 1S 0.21353 -0.01297 -0.12428 0.20063 0.11877 33 15 H 1S 0.24805 -0.00522 0.07216 0.04547 -0.27277 34 16 C 1S -0.28303 -0.02203 0.12712 0.14668 -0.05984 35 1PX 0.12095 -0.03076 0.13051 -0.24410 0.14277 36 1PY -0.02247 0.29448 0.03783 0.01428 -0.02715 37 1PZ 0.12713 0.05756 0.05149 -0.18350 0.30773 38 17 H 1S -0.24172 -0.02141 -0.01738 0.27963 -0.26119 39 18 C 1S 0.09786 0.21943 -0.17593 -0.14256 0.05530 40 1PX 0.10127 -0.18272 0.21412 -0.13596 -0.03707 41 1PY 0.08498 -0.00503 -0.32293 -0.01385 -0.15427 42 1PZ 0.16655 -0.15240 -0.07416 0.00544 0.08867 43 19 H 1S 0.04668 0.17848 -0.33552 -0.02309 -0.03203 44 20 Li 1S 0.03773 0.02227 -0.01241 0.07736 0.04861 45 1PX 0.00557 0.00240 0.00439 0.00982 0.00649 46 1PY 0.00072 -0.00641 -0.00125 -0.00178 0.00173 47 1PZ -0.00496 -0.00226 -0.00215 -0.00009 -0.01077 11 12 13 14 15 O O O O O Eigenvalues -- -0.51587 -0.50283 -0.46420 -0.43503 -0.42304 1 1 C 1S 0.06227 -0.00089 -0.00664 -0.04696 0.03918 2 1PX 0.06140 -0.23614 0.02837 0.20247 0.19064 3 1PY -0.19411 -0.14353 -0.31534 -0.15556 0.26007 4 1PZ -0.02040 -0.17304 0.15639 -0.09692 0.14135 5 2 C 1S 0.01467 -0.03076 -0.06111 0.06801 0.11406 6 1PX 0.08462 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0.20644 0.06333 -0.13506 19 1PY 0.00314 -0.10876 -0.10857 0.04583 -0.01191 20 1PZ 0.27504 -0.02277 0.16694 0.14130 -0.12133 21 6 C 1S 0.02880 -0.09270 -0.14698 0.08956 0.10088 22 1PX 0.06619 0.20410 -0.38711 0.18319 0.25827 23 1PY 0.02522 0.02445 -0.03666 0.08320 -0.02030 24 1PZ 0.14161 -0.05147 -0.01721 -0.02773 0.03917 25 7 H 1S 0.06416 0.01361 0.03812 0.12438 -0.10408 26 8 H 1S 0.03373 -0.37461 0.03243 0.27799 0.06044 27 9 H 1S -0.25431 0.07559 -0.12580 -0.16689 0.15091 28 10 H 1S 0.24299 0.01833 0.30064 -0.15407 0.27433 29 11 H 1S 0.40862 0.10320 -0.06355 0.13009 -0.14623 30 12 H 1S -0.04251 0.41380 0.06948 -0.23720 0.03453 31 13 H 1S 0.16536 0.09436 0.25741 0.01449 -0.06271 32 14 H 1S -0.06333 -0.13308 0.43268 -0.21799 -0.27283 33 15 H 1S 0.15488 0.14279 -0.12569 0.01411 0.08386 34 16 C 1S -0.13472 -0.03635 -0.18427 -0.09957 -0.42559 35 1PX -0.08379 -0.05029 0.03955 0.05714 0.11135 36 1PY 0.16108 0.20857 -0.03595 0.11030 -0.07913 37 1PZ -0.07873 -0.01188 0.01501 0.09782 0.12743 38 17 H 1S -0.00871 -0.01400 0.16919 0.16787 0.44920 39 18 C 1S 0.10909 -0.08158 -0.05796 -0.11452 0.13790 40 1PX 0.08253 -0.15619 -0.15716 -0.24413 0.06838 41 1PY 0.02206 0.14398 -0.09921 0.13922 -0.20639 42 1PZ 0.10775 0.01371 -0.12313 -0.06785 -0.11300 43 19 H 1S -0.06478 -0.14247 0.01727 -0.15778 0.07291 44 20 Li 1S -0.01273 0.00498 0.00886 -0.00190 -0.00455 45 1PX 0.00661 0.00147 0.01179 -0.01066 -0.00611 46 1PY -0.00915 0.00480 0.00773 0.00372 0.00464 47 1PZ -0.00129 -0.00181 -0.00450 0.00641 0.01061 41 42 43 44 45 V V V V V Eigenvalues -- 0.26527 0.27095 0.27604 0.27861 0.27970 1 1 C 1S 0.22280 -0.27500 -0.15546 0.17041 -0.14220 2 1PX -0.04709 0.12922 -0.05343 0.09082 -0.08810 3 1PY 0.01650 0.03407 0.26734 -0.27436 -0.11597 4 1PZ -0.06241 0.13909 -0.10117 0.06214 -0.04603 5 2 C 1S -0.01197 -0.17507 0.13330 -0.33069 0.17118 6 1PX 0.01844 -0.04769 -0.18569 -0.06337 -0.01608 7 1PY -0.01552 0.11044 -0.12942 0.20852 -0.06425 8 1PZ 0.06099 -0.13930 0.01098 0.01002 -0.03938 9 3 C 1S -0.05172 0.01105 0.03792 -0.03842 0.05890 10 1PX -0.03315 -0.20684 -0.06796 0.01308 -0.01598 11 1PY -0.02682 -0.00339 0.04838 -0.02221 0.00349 12 1PZ 0.09830 -0.02451 -0.00168 -0.01461 -0.01040 13 4 C 1S 0.13786 -0.08839 0.40581 0.37213 -0.09503 14 1PX 0.09169 -0.15202 0.16701 -0.05271 0.02279 15 1PY 0.00871 0.08543 -0.08378 -0.18084 0.08962 16 1PZ 0.10010 0.05625 0.04693 -0.04684 -0.13311 17 5 C 1S 0.46432 0.33927 -0.00179 -0.03299 0.03895 18 1PX 0.12643 0.03972 0.00307 -0.04056 0.02524 19 1PY 0.21363 0.10844 -0.07109 -0.04169 -0.04098 20 1PZ -0.04297 -0.01783 0.03717 -0.02227 -0.11086 21 6 C 1S -0.08007 -0.06370 -0.14918 -0.16044 -0.44376 22 1PX -0.10933 0.11986 -0.02354 0.10107 0.04797 23 1PY -0.10354 -0.10458 0.08662 0.08804 0.01155 24 1PZ -0.10799 0.03036 -0.03183 0.10054 0.30096 25 7 H 1S -0.18560 0.29908 0.27233 -0.27862 -0.02741 26 8 H 1S -0.19328 0.08293 -0.33744 -0.16009 0.12039 27 9 H 1S -0.35280 -0.22560 -0.00137 0.05830 0.02253 28 10 H 1S -0.02705 0.23841 -0.16172 0.30145 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1.09619 35 1PX 1.00936 36 1PY 0.95534 37 1PZ 1.01665 38 17 H 1S 0.89125 39 18 C 1S 1.08654 40 1PX 1.12287 41 1PY 1.10321 42 1PZ 1.24873 43 19 H 1S 0.85653 44 20 Li 1S 0.11621 45 1PX 0.00285 46 1PY 0.00262 47 1PZ 0.00161 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.329328 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.423401 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.010107 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.180772 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.261060 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.241481 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 Li 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.878333 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.900719 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.887453 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.925410 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.941709 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.892955 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 Li 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.866651 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.894178 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.856482 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.077537 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.891248 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.561353 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 Li 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 1 C 0.000000 0.000000 2 C 0.000000 0.000000 3 C 0.000000 0.000000 4 C 0.000000 0.000000 5 C 0.000000 0.000000 6 C 0.000000 0.000000 7 H 0.000000 0.000000 8 H 0.000000 0.000000 9 H 0.000000 0.000000 10 H 0.000000 0.000000 11 H 0.000000 0.000000 12 H 0.000000 0.000000 13 H 0.000000 0.000000 14 H 0.000000 0.000000 15 H 0.000000 0.000000 16 C 0.000000 0.000000 17 H 0.000000 0.000000 18 C 0.000000 0.000000 19 H 0.856527 0.000000 20 Li 0.000000 0.123296 Mulliken charges: 1 1 C -0.329328 2 C -0.423401 3 C -0.010107 4 C -0.180772 5 C -0.261060 6 C -0.241481 7 H 0.121667 8 H 0.099281 9 H 0.112547 10 H 0.074590 11 H 0.058291 12 H 0.107045 13 H 0.133349 14 H 0.105822 15 H 0.143518 16 C -0.077537 17 H 0.108752 18 C -0.561353 19 H 0.143473 20 Li 0.876704 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.207660 2 C -0.348812 3 C 0.048184 4 C 0.025554 5 C -0.015164 6 C 0.007859 16 C 0.031215 18 C -0.417880 20 Li 0.876704 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.9579 Y= -0.2759 Z= 5.9215 Tot= 7.1278 N-N= 2.212831035452D+02 E-N=-3.899682994116D+02 KE=-2.756461452348D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.042678 -1.125337 2 O -0.962977 -1.034799 3 O -0.915494 -0.995776 4 O -0.824898 -0.887905 5 O -0.802452 -0.873833 6 O -0.695469 -0.759741 7 O -0.664168 -0.721253 8 O -0.596085 -0.655608 9 O -0.569121 -0.637679 10 O -0.545242 -0.597566 11 O -0.515871 -0.566544 12 O -0.502835 -0.545685 13 O -0.464202 -0.490231 14 O -0.435027 -0.483501 15 O -0.423045 -0.474684 16 O -0.412527 -0.464878 17 O -0.407363 -0.460433 18 O -0.394305 -0.446081 19 O -0.376466 -0.455149 20 O -0.351568 -0.414014 21 O -0.262101 -0.354375 22 O -0.244132 -0.337235 23 V 0.051762 -0.286350 24 V 0.089486 -0.224487 25 V 0.096336 -0.221259 26 V 0.180416 0.556861 27 V 0.181956 0.559843 28 V 0.187785 0.503699 29 V 0.190732 -0.183011 30 V 0.198478 -0.164733 31 V 0.214277 -0.212573 32 V 0.218613 -0.188718 33 V 0.225715 -0.194099 34 V 0.235643 -0.217672 35 V 0.241352 -0.216184 36 V 0.241986 -0.221090 37 V 0.251652 -0.225859 38 V 0.257111 -0.230051 39 V 0.262010 -0.204201 40 V 0.264169 -0.231843 41 V 0.265272 -0.252426 42 V 0.270950 -0.240111 43 V 0.276044 -0.232360 44 V 0.278612 -0.239300 45 V 0.279700 -0.236798 46 V 0.283738 -0.215686 47 V 0.284867 -0.188692 Total kinetic energy from orbitals=-2.756461452348D+01 1|1| IMPERIAL COLLEGE-CHWS-286|FTS|RPM6|ZDO|C8H11Li1|KSG115|15-Dec-201 7|0||# opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity gfprint inte gral=grid=ultrafine pop=full||Title Card Required||0,1|C,1.1175729573, 1.1381759051,-0.4636996979|C,0.1330279955,1.1422275321,0.5976416287|C, 0.0824523801,-1.1787196322,0.5899388554|C,-1.3313782897,1.2063588062,0 .2684749727|C,-1.3206375671,-1.2287397492,0.0419956285|C,-1.7448665836 ,0.0617234236,-0.6551265826|H,1.5471710345,2.0755172268,-0.7907099228| H,-1.9349095787,1.1831140788,1.1959134218|H,-2.0350333972,-1.461245291 6,0.8550876607|H,0.340498451,1.8324194794,1.4272957917|H,0.1259518473, -1.683425778,1.5657665592|H,-1.5504662018,2.178758618,-0.219362748|H,- 1.3736671544,-2.0768220411,-0.6730008366|H,-2.8256296309,0.0720700735, -0.8662234426|H,-1.2216175662,0.1561567213,-1.6275201131|C,1.553305947 6,-0.0671606209,-0.9707449991|H,2.2369365094,-0.1269770831,-1.80874883 48|C,1.2347700412,-1.2274890905,-0.2178799604|H,1.8867325857,-2.084749 7091,-0.2253403041|Li,1.9022472199,0.087664131,1.6418419232||Version=E M64W-G09RevD.01|State=1-A|HF=0.1086188|RMSD=2.108e-009|RMSF=1.524e-005 |Dipole=1.6387268,-0.0215089,2.2755539|PG=C01 [X(C8H11Li1)]||@ "ANNA, YOU MUSN'T SPEAK OF OXIDIZED MURIATIC ACID ANYMORE, FROM NOW ON YOU MUST SAY CHLORINE." -- JENS JACOB BERZELIUS, IN 1820, TO HIS COOK, WHO HAD COMPLAINED OF THE SMELL OF THE FLASK SHE WAS CLEANING. Job cpu time: 0 days 0 hours 1 minutes 2.0 seconds. File lengths (MBytes): RWF= 21 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Dec 15 13:14:17 2017. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,24=100,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ksg115\Desktop\Y3 Comp Lab\further work\oct-li pm6 TS berny.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,1.1175729573,1.1381759051,-0.4636996979 C,0,0.1330279955,1.1422275321,0.5976416287 C,0,0.0824523801,-1.1787196322,0.5899388554 C,0,-1.3313782897,1.2063588062,0.2684749727 C,0,-1.3206375671,-1.2287397492,0.0419956285 C,0,-1.7448665836,0.0617234236,-0.6551265826 H,0,1.5471710345,2.0755172268,-0.7907099228 H,0,-1.9349095787,1.1831140788,1.1959134218 H,0,-2.0350333972,-1.4612452916,0.8550876607 H,0,0.340498451,1.8324194794,1.4272957917 H,0,0.1259518473,-1.683425778,1.5657665592 H,0,-1.5504662018,2.178758618,-0.219362748 H,0,-1.3736671544,-2.0768220411,-0.6730008366 H,0,-2.8256296309,0.0720700735,-0.8662234426 H,0,-1.2216175662,0.1561567213,-1.6275201131 C,0,1.5533059476,-0.0671606209,-0.9707449991 H,0,2.2369365094,-0.1269770831,-1.8087488348 C,0,1.2347700412,-1.2274890905,-0.2178799604 H,0,1.8867325857,-2.0847497091,-0.2253403041 Li,0,1.9022472199,0.087664131,1.6418419232 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4477 calculate D2E/DX2 analytically ! ! R2 R(1,7) 1.0817 calculate D2E/DX2 analytically ! ! R3 R(1,16) 1.3783 calculate D2E/DX2 analytically ! ! R4 R(1,20) 2.4804 calculate D2E/DX2 analytically ! ! R5 R(2,4) 1.5023 calculate D2E/DX2 analytically ! ! R6 R(2,10) 1.099 calculate D2E/DX2 analytically ! ! R7 R(3,5) 1.5071 calculate D2E/DX2 analytically ! ! R8 R(3,11) 1.0995 calculate D2E/DX2 analytically ! ! R9 R(3,18) 1.4081 calculate D2E/DX2 analytically ! ! R10 R(4,6) 1.5278 calculate D2E/DX2 analytically ! ! R11 R(4,8) 1.1068 calculate D2E/DX2 analytically ! ! R12 R(4,12) 1.1098 calculate D2E/DX2 analytically ! ! R13 R(5,6) 1.5268 calculate D2E/DX2 analytically ! ! R14 R(5,9) 1.107 calculate D2E/DX2 analytically ! ! R15 R(5,13) 1.1105 calculate D2E/DX2 analytically ! ! R16 R(6,14) 1.1012 calculate D2E/DX2 analytically ! ! R17 R(6,15) 1.1083 calculate D2E/DX2 analytically ! ! R18 R(16,17) 1.0831 calculate D2E/DX2 analytically ! ! R19 R(16,18) 1.4194 calculate D2E/DX2 analytically ! ! R20 R(16,20) 2.6403 calculate D2E/DX2 analytically ! ! R21 R(18,19) 1.077 calculate D2E/DX2 analytically ! ! R22 R(18,20) 2.3735 calculate D2E/DX2 analytically ! ! A1 A(2,1,7) 119.2945 calculate D2E/DX2 analytically ! ! A2 A(2,1,16) 119.1527 calculate D2E/DX2 analytically ! ! A3 A(2,1,20) 66.0464 calculate D2E/DX2 analytically ! ! A4 A(7,1,16) 121.4005 calculate D2E/DX2 analytically ! ! A5 A(7,1,20) 119.8661 calculate D2E/DX2 analytically ! ! A6 A(1,2,4) 120.1594 calculate D2E/DX2 analytically ! ! A7 A(1,2,10) 115.2669 calculate D2E/DX2 analytically ! ! A8 A(4,2,10) 108.8217 calculate D2E/DX2 analytically ! ! A9 A(5,3,11) 110.1378 calculate D2E/DX2 analytically ! ! A10 A(5,3,18) 123.5133 calculate D2E/DX2 analytically ! ! A11 A(11,3,18) 117.4447 calculate D2E/DX2 analytically ! ! A12 A(2,4,6) 111.3636 calculate D2E/DX2 analytically ! ! A13 A(2,4,8) 110.3069 calculate D2E/DX2 analytically ! ! A14 A(2,4,12) 109.036 calculate D2E/DX2 analytically ! ! A15 A(6,4,8) 110.0755 calculate D2E/DX2 analytically ! ! A16 A(6,4,12) 109.7124 calculate D2E/DX2 analytically ! ! A17 A(8,4,12) 106.2073 calculate D2E/DX2 analytically ! ! A18 A(3,5,6) 113.3668 calculate D2E/DX2 analytically ! ! A19 A(3,5,9) 109.9205 calculate D2E/DX2 analytically ! ! A20 A(3,5,13) 107.6908 calculate D2E/DX2 analytically ! ! A21 A(6,5,9) 109.4846 calculate D2E/DX2 analytically ! ! A22 A(6,5,13) 109.7683 calculate D2E/DX2 analytically ! ! A23 A(9,5,13) 106.3601 calculate D2E/DX2 analytically ! ! A24 A(4,6,5) 106.3797 calculate D2E/DX2 analytically ! ! A25 A(4,6,14) 111.9905 calculate D2E/DX2 analytically ! ! A26 A(4,6,15) 109.8035 calculate D2E/DX2 analytically ! ! A27 A(5,6,14) 111.6013 calculate D2E/DX2 analytically ! ! A28 A(5,6,15) 109.9645 calculate D2E/DX2 analytically ! ! A29 A(14,6,15) 107.1195 calculate D2E/DX2 analytically ! ! A30 A(1,16,17) 122.1703 calculate D2E/DX2 analytically ! ! A31 A(1,16,18) 116.6678 calculate D2E/DX2 analytically ! ! A32 A(17,16,18) 120.4559 calculate D2E/DX2 analytically ! ! A33 A(17,16,20) 133.2655 calculate D2E/DX2 analytically ! ! A34 A(3,18,16) 117.3635 calculate D2E/DX2 analytically ! ! A35 A(3,18,19) 121.7968 calculate D2E/DX2 analytically ! ! A36 A(3,18,20) 76.1986 calculate D2E/DX2 analytically ! ! A37 A(16,18,19) 120.7408 calculate D2E/DX2 analytically ! ! A38 A(19,18,20) 106.0349 calculate D2E/DX2 analytically ! ! A39 A(1,20,18) 58.7085 calculate D2E/DX2 analytically ! ! D1 D(7,1,2,4) 92.8939 calculate D2E/DX2 analytically ! ! D2 D(7,1,2,10) -40.4889 calculate D2E/DX2 analytically ! ! D3 D(16,1,2,4) -91.5283 calculate D2E/DX2 analytically ! ! D4 D(16,1,2,10) 135.0889 calculate D2E/DX2 analytically ! ! D5 D(20,1,2,4) -155.0474 calculate D2E/DX2 analytically ! ! D6 D(20,1,2,10) 71.5699 calculate D2E/DX2 analytically ! ! D7 D(2,1,16,17) 175.7774 calculate D2E/DX2 analytically ! ! D8 D(2,1,16,18) -13.8178 calculate D2E/DX2 analytically ! ! D9 D(7,1,16,17) -8.7412 calculate D2E/DX2 analytically ! ! D10 D(7,1,16,18) 161.6636 calculate D2E/DX2 analytically ! ! D11 D(2,1,20,18) 102.8629 calculate D2E/DX2 analytically ! ! D12 D(7,1,20,18) -145.8957 calculate D2E/DX2 analytically ! ! D13 D(1,2,4,6) 56.515 calculate D2E/DX2 analytically ! ! D14 D(1,2,4,8) 179.0463 calculate D2E/DX2 analytically ! ! D15 D(1,2,4,12) -64.6899 calculate D2E/DX2 analytically ! ! D16 D(10,2,4,6) -167.4629 calculate D2E/DX2 analytically ! ! D17 D(10,2,4,8) -44.9316 calculate D2E/DX2 analytically ! ! D18 D(10,2,4,12) 71.3322 calculate D2E/DX2 analytically ! ! D19 D(11,3,5,6) 140.7737 calculate D2E/DX2 analytically ! ! D20 D(11,3,5,9) 17.882 calculate D2E/DX2 analytically ! ! D21 D(11,3,5,13) -97.5896 calculate D2E/DX2 analytically ! ! D22 D(18,3,5,6) -72.9612 calculate D2E/DX2 analytically ! ! D23 D(18,3,5,9) 164.1471 calculate D2E/DX2 analytically ! ! D24 D(18,3,5,13) 48.6755 calculate D2E/DX2 analytically ! ! D25 D(5,3,18,16) 73.4793 calculate D2E/DX2 analytically ! ! D26 D(5,3,18,19) -110.1141 calculate D2E/DX2 analytically ! ! D27 D(5,3,18,20) 149.3781 calculate D2E/DX2 analytically ! ! D28 D(11,3,18,16) -142.5022 calculate D2E/DX2 analytically ! ! D29 D(11,3,18,19) 33.9045 calculate D2E/DX2 analytically ! ! D30 D(11,3,18,20) -66.6033 calculate D2E/DX2 analytically ! ! D31 D(2,4,6,5) 55.2189 calculate D2E/DX2 analytically ! ! D32 D(2,4,6,14) 177.3952 calculate D2E/DX2 analytically ! ! D33 D(2,4,6,15) -63.7341 calculate D2E/DX2 analytically ! ! D34 D(8,4,6,5) -67.4455 calculate D2E/DX2 analytically ! ! D35 D(8,4,6,14) 54.7308 calculate D2E/DX2 analytically ! ! D36 D(8,4,6,15) 173.6015 calculate D2E/DX2 analytically ! ! D37 D(12,4,6,5) 176.0281 calculate D2E/DX2 analytically ! ! D38 D(12,4,6,14) -61.7956 calculate D2E/DX2 analytically ! ! D39 D(12,4,6,15) 57.075 calculate D2E/DX2 analytically ! ! D40 D(3,5,6,4) -46.3017 calculate D2E/DX2 analytically ! ! D41 D(3,5,6,14) -168.7242 calculate D2E/DX2 analytically ! ! D42 D(3,5,6,15) 72.5459 calculate D2E/DX2 analytically ! ! D43 D(9,5,6,4) 76.8303 calculate D2E/DX2 analytically ! ! D44 D(9,5,6,14) -45.5922 calculate D2E/DX2 analytically ! ! D45 D(9,5,6,15) -164.3221 calculate D2E/DX2 analytically ! ! D46 D(13,5,6,4) -166.7684 calculate D2E/DX2 analytically ! ! D47 D(13,5,6,14) 70.8091 calculate D2E/DX2 analytically ! ! D48 D(13,5,6,15) -47.9208 calculate D2E/DX2 analytically ! ! D49 D(1,16,18,3) 27.1285 calculate D2E/DX2 analytically ! ! D50 D(1,16,18,19) -149.3182 calculate D2E/DX2 analytically ! ! D51 D(17,16,18,3) -162.292 calculate D2E/DX2 analytically ! ! D52 D(17,16,18,19) 21.2613 calculate D2E/DX2 analytically ! ! D53 D(3,18,20,1) -96.1933 calculate D2E/DX2 analytically ! ! D54 D(19,18,20,1) 144.2071 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.117573 1.138176 -0.463700 2 6 0 0.133028 1.142228 0.597642 3 6 0 0.082452 -1.178720 0.589939 4 6 0 -1.331378 1.206359 0.268475 5 6 0 -1.320638 -1.228740 0.041996 6 6 0 -1.744867 0.061723 -0.655127 7 1 0 1.547171 2.075517 -0.790710 8 1 0 -1.934910 1.183114 1.195913 9 1 0 -2.035033 -1.461245 0.855088 10 1 0 0.340498 1.832419 1.427296 11 1 0 0.125952 -1.683426 1.565767 12 1 0 -1.550466 2.178759 -0.219363 13 1 0 -1.373667 -2.076822 -0.673001 14 1 0 -2.825630 0.072070 -0.866223 15 1 0 -1.221618 0.156157 -1.627520 16 6 0 1.553306 -0.067161 -0.970745 17 1 0 2.236937 -0.126977 -1.808749 18 6 0 1.234770 -1.227489 -0.217880 19 1 0 1.886733 -2.084750 -0.225340 20 3 0 1.902247 0.087664 1.641842 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.447685 0.000000 3 C 2.747660 2.321511 0.000000 4 C 2.556969 1.502315 2.791210 0.000000 5 C 3.435533 2.836084 1.507118 2.445631 0.000000 6 C 3.064140 2.502680 2.535346 1.527810 1.526841 7 H 1.081711 2.190514 3.826441 3.188002 4.453744 8 H 3.474764 2.153130 3.164682 1.106767 2.743337 9 H 4.293614 3.397770 2.152643 2.820524 1.107041 10 H 2.159093 1.098970 3.136035 2.128377 3.748216 11 H 3.614344 2.986910 1.099482 3.486780 2.149707 12 H 2.874186 2.139169 3.820216 1.109751 3.425226 13 H 4.072628 3.774512 2.126473 3.415764 1.110529 14 H 4.104565 3.470129 3.484512 2.192473 2.186771 15 H 2.791174 2.785452 2.898209 2.170200 2.171411 16 C 1.378330 2.437139 2.415514 3.388056 3.261052 17 H 2.159339 3.439190 3.391411 4.338838 4.158782 18 C 2.381288 2.737603 1.408114 3.570052 2.568588 19 H 3.321998 3.763796 2.177383 4.629415 3.330382 20 Li 2.480442 2.309241 2.453952 3.686997 3.831372 6 7 8 9 10 6 C 0.000000 7 H 3.861510 0.000000 8 H 2.172552 4.107060 0.000000 9 H 2.164342 5.296180 2.668112 0.000000 10 H 3.438109 2.536672 2.377523 4.101073 0.000000 11 H 3.387901 4.658594 3.549788 2.285670 3.525106 12 H 2.170143 3.151579 1.772600 3.826079 2.531241 13 H 2.170596 5.078097 3.799344 1.775217 4.757287 14 H 1.101235 4.810498 2.506035 2.437008 4.287590 15 H 1.108267 3.471367 3.087913 3.072617 3.818634 16 C 3.315745 2.150237 4.292464 4.260671 3.290882 17 H 4.149844 2.522531 5.305529 5.208265 4.231749 18 C 3.275895 3.366835 4.225717 3.449278 3.587390 19 H 4.240351 4.212216 5.225308 4.115377 4.523965 20 Li 4.310241 3.161479 4.015300 4.303520 2.351438 11 12 13 14 15 11 H 0.000000 12 H 4.573132 0.000000 13 H 2.723178 4.283341 0.000000 14 H 4.208108 2.546096 2.600628 0.000000 15 H 3.923912 2.486356 2.433191 1.777498 0.000000 16 C 3.329196 3.904117 3.562943 4.382395 2.860319 17 H 4.273891 4.710306 4.257732 5.153402 3.474853 18 C 2.149128 4.400008 2.780728 4.312314 3.152047 19 H 2.543516 5.476484 3.290998 5.221969 4.080393 20 Li 2.509536 4.444996 4.557972 5.351958 4.522383 16 17 18 19 20 16 C 0.000000 17 H 1.083134 0.000000 18 C 1.419378 2.178607 0.000000 19 H 2.176572 2.542184 1.077036 0.000000 20 Li 2.640330 3.473423 2.373546 2.864610 0.000000 Stoichiometry C8H11Li Framework group C1[X(C8H11Li)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.057309 -1.225567 -0.415401 2 6 0 -0.039400 -1.162002 0.612029 3 6 0 -0.159010 1.156416 0.618451 4 6 0 1.413664 -1.117149 0.233159 5 6 0 1.217110 1.311563 0.023784 6 6 0 1.710509 0.058712 -0.696054 7 1 0 -1.428125 -2.190463 -0.734100 8 1 0 2.045229 -1.053723 1.139820 9 1 0 1.939963 1.592309 0.813850 10 1 0 -0.167350 -1.869134 1.443490 11 1 0 -0.205924 1.652346 1.598611 12 1 0 1.686483 -2.068745 -0.268421 13 1 0 1.183494 2.164336 -0.686795 14 1 0 2.781285 0.128560 -0.943600 15 1 0 1.162634 -0.069629 -1.650841 16 6 0 -1.597113 -0.053245 -0.899208 17 1 0 -2.311533 -0.040095 -1.713216 18 6 0 -1.338748 1.124049 -0.149635 19 1 0 -2.051539 1.931217 -0.129224 20 3 0 -1.844280 -0.244546 1.722558 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6377754 1.9280092 1.5369237 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -1.998024014118 -2.315985291256 -0.784994134374 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 -0.074454991107 -2.195866185626 1.156566528105 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 -0.300485501249 2.185310157200 1.168703391196 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 2.671438015782 -2.111106304893 0.440605914056 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C5 Shell 5 SP 6 bf 17 - 20 2.300004094901 2.478494199682 0.044945305572 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C6 Shell 6 SP 6 bf 21 - 24 3.232394166996 0.110949362603 -1.315351244834 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H7 Shell 7 S 6 bf 25 - 25 -2.698764550705 -4.139375774832 -1.387247469355 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H8 Shell 8 S 6 bf 26 - 26 3.864923086565 -1.991248189291 2.153947824954 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H9 Shell 9 S 6 bf 27 - 27 3.665998675120 3.009027767721 1.537952932277 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H10 Shell 10 S 6 bf 28 - 28 -0.316245657165 -3.532151061105 2.727801654252 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H11 Shell 11 S 6 bf 29 - 29 -0.389140224671 3.122481884566 3.020936553615 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H12 Shell 12 S 6 bf 30 - 30 3.186990936497 -3.909361407310 -0.507242372063 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H13 Shell 13 S 6 bf 31 - 31 2.236480225131 4.090003086733 -1.297854448668 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H14 Shell 14 S 6 bf 32 - 32 5.255866492588 0.242943675442 -1.783144805709 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H15 Shell 15 S 6 bf 33 - 33 2.197060754859 -0.131579397862 -3.119637155862 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C16 Shell 16 SP 6 bf 34 - 37 -3.018105291415 -0.100618902154 -1.699255952541 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H17 Shell 17 S 6 bf 38 - 38 -4.368164971431 -0.075769365119 -3.237508308907 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C18 Shell 18 SP 6 bf 39 - 42 -2.529867314348 2.124144770674 -0.282768905846 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H19 Shell 19 S 6 bf 43 - 43 -3.876846216816 3.649470577628 -0.244197333035 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom Li20 Shell 20 SP 6 bf 44 - 47 -3.485184514208 -0.462124211318 3.255162506834 0.2627953292D+01 -0.9737395526D-02 -0.8104943356D-02 0.7567167520D+00 -0.7265876782D-01 -0.1715478915D-01 0.2976356444D+00 -0.1716155198D+00 0.7369785762D-01 0.1360296055D+00 0.1289776243D+00 0.3965149986D+00 0.6769731086D-01 0.7288614510D+00 0.4978084880D+00 0.3476677041D-01 0.3013317422D+00 0.1174825823D+00 There are 47 symmetry adapted cartesian basis functions of A symmetry. There are 47 symmetry adapted basis functions of A symmetry. 47 basis functions, 282 primitive gaussians, 47 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 221.2831035452 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 pm6 TS berny.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) = 0.108618811969 A.U. after 2 cycles NFock= 1 Conv=0.22D-09 -V/T= 1.0039 Range of M.O.s used for correlation: 1 47 NBasis= 47 NAE= 22 NBE= 22 NFC= 0 NFV= 0 NROrb= 47 NOA= 22 NOB= 22 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=885368. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 63. LinEq1: Iter= 0 NonCon= 63 RMS=3.07D-01 Max=4.47D+00 NDo= 63 AX will form 63 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 63 RMS=5.20D-02 Max=3.20D-01 NDo= 63 LinEq1: Iter= 2 NonCon= 63 RMS=1.16D-02 Max=1.68D-01 NDo= 63 LinEq1: Iter= 3 NonCon= 63 RMS=2.82D-03 Max=3.40D-02 NDo= 63 LinEq1: Iter= 4 NonCon= 63 RMS=7.27D-04 Max=6.59D-03 NDo= 63 LinEq1: Iter= 5 NonCon= 63 RMS=1.10D-04 Max=6.59D-04 NDo= 63 LinEq1: Iter= 6 NonCon= 63 RMS=1.93D-05 Max=1.03D-04 NDo= 63 LinEq1: Iter= 7 NonCon= 63 RMS=3.06D-06 Max=2.68D-05 NDo= 63 LinEq1: Iter= 8 NonCon= 34 RMS=5.59D-07 Max=4.37D-06 NDo= 63 LinEq1: Iter= 9 NonCon= 3 RMS=9.63D-08 Max=6.46D-07 NDo= 63 LinEq1: Iter= 10 NonCon= 3 RMS=1.49D-08 Max=8.95D-08 NDo= 63 LinEq1: Iter= 11 NonCon= 0 RMS=2.06D-09 Max=8.25D-09 NDo= 63 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. Isotropic polarizability for W= 0.000000 71.47 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.04268 -0.96298 -0.91549 -0.82490 -0.80245 Alpha occ. eigenvalues -- -0.69547 -0.66417 -0.59608 -0.56912 -0.54524 Alpha occ. eigenvalues -- -0.51587 -0.50283 -0.46420 -0.43503 -0.42304 Alpha occ. eigenvalues -- -0.41253 -0.40736 -0.39431 -0.37647 -0.35157 Alpha occ. eigenvalues -- -0.26210 -0.24413 Alpha virt. eigenvalues -- 0.05176 0.08949 0.09634 0.18042 0.18196 Alpha virt. eigenvalues -- 0.18779 0.19073 0.19848 0.21428 0.21861 Alpha virt. eigenvalues -- 0.22572 0.23564 0.24135 0.24199 0.25165 Alpha virt. eigenvalues -- 0.25711 0.26201 0.26417 0.26527 0.27095 Alpha virt. eigenvalues -- 0.27604 0.27861 0.27970 0.28374 0.28487 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.04268 -0.96298 -0.91549 -0.82490 -0.80245 1 1 C 1S 0.27323 0.33030 -0.28576 0.15808 -0.35756 2 1PX 0.03097 -0.07393 -0.05497 -0.15043 -0.03979 3 1PY 0.08801 0.12155 0.02311 0.09182 0.10092 4 1PZ 0.03130 -0.01409 -0.04476 -0.14527 -0.07576 5 2 C 1S 0.28166 0.04789 -0.34838 -0.30030 -0.24624 6 1PX 0.01769 -0.16267 -0.04129 -0.09797 0.17466 7 1PY 0.04084 0.00852 0.07170 0.04158 0.05465 8 1PZ -0.06866 -0.03719 0.06325 -0.06471 0.03793 9 3 C 1S 0.34238 0.06951 0.40279 -0.33060 -0.05734 10 1PX 0.01476 -0.17406 0.01798 0.10876 -0.21831 11 1PY -0.02805 -0.02505 0.09112 -0.03655 -0.02225 12 1PZ -0.07141 -0.02494 -0.04050 -0.05475 -0.05397 13 4 C 1S 0.31165 -0.27255 -0.36869 -0.21810 0.24362 14 1PX -0.04384 -0.05263 0.05811 0.10306 0.13346 15 1PY 0.06908 -0.06854 0.05165 0.11187 0.01893 16 1PZ -0.02828 0.03507 -0.00380 -0.11545 -0.05493 17 5 C 1S 0.35123 -0.27169 0.34335 0.16479 -0.29298 18 1PX -0.04433 -0.07139 -0.09010 0.15801 0.02231 19 1PY -0.07411 0.06588 0.07045 -0.04776 -0.09633 20 1PZ -0.00422 0.02696 0.03954 -0.11937 -0.06462 21 6 C 1S 0.34136 -0.36717 -0.05719 0.31910 0.19095 22 1PX -0.05746 -0.00308 -0.01086 0.04621 0.05218 23 1PY 0.00768 -0.00627 0.16479 0.11215 -0.15687 24 1PZ 0.07051 -0.06011 -0.01101 -0.06043 -0.01847 25 7 H 1S 0.08631 0.11807 -0.13123 0.07948 -0.19970 26 8 H 1S 0.12622 -0.12896 -0.15165 -0.11626 0.12588 27 9 H 1S 0.14015 -0.13073 0.15018 0.07647 -0.16272 28 10 H 1S 0.10195 0.01659 -0.16739 -0.18361 -0.13521 29 11 H 1S 0.12962 0.02048 0.19518 -0.19794 -0.05644 30 12 H 1S 0.11798 -0.10881 -0.18397 -0.10931 0.13113 31 13 H 1S 0.13722 -0.10453 0.17191 0.09271 -0.14722 32 14 H 1S 0.12619 -0.16512 -0.02522 0.18226 0.11274 33 15 H 1S 0.14596 -0.13177 -0.03007 0.15377 0.08833 34 16 C 1S 0.27540 0.44454 -0.06309 0.33099 0.15144 35 1PX 0.06369 0.02747 -0.01230 -0.03680 -0.05792 36 1PY -0.00356 -0.01548 0.13120 -0.10620 0.25027 37 1PZ 0.08321 0.09275 0.00562 -0.04986 0.00485 38 17 H 1S 0.08298 0.16662 -0.02670 0.18703 0.09237 39 18 C 1S 0.28620 0.33236 0.23816 -0.14207 0.38034 40 1PX 0.07554 -0.02414 0.09645 -0.11295 -0.09074 41 1PY -0.07525 -0.11853 0.06436 -0.11947 -0.00832 42 1PZ 0.01972 -0.02491 0.07190 -0.16455 -0.04403 43 19 H 1S 0.09048 0.12404 0.10744 -0.07699 0.21077 44 20 Li 1S 0.10085 0.08088 -0.00605 -0.05397 -0.01829 45 1PX 0.00427 0.00320 -0.00069 -0.00609 -0.00393 46 1PY 0.00093 0.00108 0.00560 -0.00239 0.00722 47 1PZ -0.00553 -0.00769 0.00058 0.00094 0.00005 6 7 8 9 10 O O O O O Eigenvalues -- -0.69547 -0.66417 -0.59608 -0.56912 -0.54524 1 1 C 1S 0.13757 -0.17764 -0.18590 -0.15531 0.06472 2 1PX 0.10652 0.15904 0.11961 -0.06643 -0.03686 3 1PY -0.09616 -0.00641 0.34652 0.00976 0.16055 4 1PZ 0.13598 0.20860 0.05198 0.04513 0.12265 5 2 C 1S 0.07745 0.32298 0.11676 0.18037 -0.04103 6 1PX -0.21668 -0.03240 0.07477 -0.02814 -0.15121 7 1PY 0.00202 -0.10190 0.19277 -0.07184 0.12961 8 1PZ -0.07403 0.12466 -0.00989 0.29736 0.02309 9 3 C 1S 0.07673 -0.30650 0.10106 0.11411 -0.06956 10 1PX -0.21885 -0.01026 0.11783 0.04517 -0.10792 11 1PY -0.03081 -0.07780 -0.19015 0.04922 -0.13106 12 1PZ -0.01201 -0.17682 -0.07686 0.37930 0.09392 13 4 C 1S -0.25603 -0.14659 -0.04613 -0.14137 0.00088 14 1PX -0.04343 -0.18093 -0.18513 -0.03770 0.20961 15 1PY 0.10948 -0.01237 0.14660 0.09401 0.18738 16 1PZ -0.18030 0.09611 -0.01011 0.08490 0.16062 17 5 C 1S -0.22701 0.17558 -0.04716 -0.11549 0.00619 18 1PX -0.00851 0.15460 -0.18799 0.08521 0.30497 19 1PY -0.14144 0.04988 -0.18978 -0.10077 -0.11999 20 1PZ -0.15251 -0.14282 -0.00551 0.14851 0.20187 21 6 C 1S 0.34172 -0.01777 0.02129 0.14474 -0.01063 22 1PX 0.04167 -0.02599 -0.20614 0.17494 0.25203 23 1PY -0.00501 0.20306 -0.01035 0.02864 0.05620 24 1PZ -0.21123 -0.02107 0.00960 -0.07408 0.31214 25 7 H 1S 0.07295 -0.15244 -0.33072 -0.08086 -0.08070 26 8 H 1S -0.22187 -0.08283 -0.09493 -0.02825 0.18658 27 9 H 1S -0.19744 0.08717 -0.14131 0.04007 0.22424 28 10 H 1S 0.01753 0.26602 -0.03430 0.28938 -0.05720 29 11 H 1S 0.02556 -0.27672 -0.05919 0.32523 -0.01418 30 12 H 1S -0.13050 -0.11572 -0.13279 -0.15331 -0.12774 31 13 H 1S -0.10868 0.15905 -0.11281 -0.17276 -0.15758 32 14 H 1S 0.21353 -0.01297 -0.12428 0.20063 0.11877 33 15 H 1S 0.24805 -0.00522 0.07216 0.04547 -0.27277 34 16 C 1S -0.28303 -0.02203 0.12712 0.14668 -0.05984 35 1PX 0.12095 -0.03076 0.13051 -0.24410 0.14277 36 1PY -0.02247 0.29448 0.03783 0.01428 -0.02715 37 1PZ 0.12713 0.05756 0.05149 -0.18350 0.30773 38 17 H 1S -0.24172 -0.02141 -0.01738 0.27963 -0.26119 39 18 C 1S 0.09786 0.21943 -0.17593 -0.14256 0.05530 40 1PX 0.10127 -0.18272 0.21412 -0.13596 -0.03707 41 1PY 0.08498 -0.00503 -0.32293 -0.01385 -0.15427 42 1PZ 0.16655 -0.15240 -0.07416 0.00544 0.08867 43 19 H 1S 0.04668 0.17848 -0.33552 -0.02309 -0.03203 44 20 Li 1S 0.03773 0.02227 -0.01241 0.07736 0.04861 45 1PX 0.00557 0.00240 0.00439 0.00982 0.00649 46 1PY 0.00072 -0.00641 -0.00125 -0.00178 0.00173 47 1PZ -0.00496 -0.00226 -0.00215 -0.00009 -0.01077 11 12 13 14 15 O O O O O Eigenvalues -- -0.51587 -0.50283 -0.46420 -0.43503 -0.42304 1 1 C 1S 0.06227 -0.00089 -0.00664 -0.04696 0.03918 2 1PX 0.06140 -0.23614 0.02837 0.20247 0.19064 3 1PY -0.19411 -0.14353 -0.31534 -0.15556 0.26007 4 1PZ -0.02040 -0.17304 0.15639 -0.09692 0.14135 5 2 C 1S 0.01467 -0.03076 -0.06111 0.06801 0.11406 6 1PX 0.08462 0.10780 -0.28044 0.14724 -0.21020 7 1PY 0.11304 -0.03282 -0.13902 -0.02434 0.09754 8 1PZ -0.17978 0.29172 0.07177 -0.19244 -0.10616 9 3 C 1S -0.03275 0.06171 0.09807 0.04872 0.00447 10 1PX 0.16490 -0.12376 0.26425 -0.31279 0.09953 11 1PY -0.04238 -0.08285 -0.05203 -0.05190 0.11800 12 1PZ 0.03880 -0.25244 -0.21907 -0.14650 -0.19187 13 4 C 1S 0.00751 -0.01285 -0.04700 -0.00900 0.00325 14 1PX -0.18622 0.06876 0.28939 -0.22852 0.13114 15 1PY 0.33393 0.15500 -0.02314 -0.04192 0.21310 16 1PZ -0.07063 0.36379 -0.11895 -0.12737 0.01069 17 5 C 1S 0.02007 -0.00520 0.01201 -0.01996 -0.02866 18 1PX -0.02429 -0.09888 -0.28307 0.27935 -0.23096 19 1PY -0.33025 -0.22211 -0.09576 -0.00261 0.16349 20 1PZ 0.18114 -0.25227 0.20793 0.09439 -0.04148 21 6 C 1S 0.04592 0.03601 0.01264 -0.01934 -0.00767 22 1PX -0.27558 -0.03719 0.14044 0.23083 0.25481 23 1PY -0.04709 0.22808 -0.13539 0.04840 -0.18584 24 1PZ 0.28597 0.12083 0.05930 0.14511 0.12795 25 7 H 1S 0.14669 0.18485 0.16856 0.05226 -0.24904 26 8 H 1S -0.09975 0.24196 0.02484 -0.19310 0.07717 27 9 H 1S 0.02894 -0.21983 -0.04093 0.18442 -0.13135 28 10 H 1S -0.15503 0.15878 0.10329 -0.08184 -0.03074 29 11 H 1S -0.01112 -0.17190 -0.13229 -0.09350 -0.11073 30 12 H 1S -0.20871 -0.20912 0.08598 0.02591 -0.12679 31 13 H 1S -0.24879 -0.00468 -0.14333 -0.06816 0.11348 32 14 H 1S -0.21934 -0.01807 0.09494 0.14671 0.16591 33 15 H 1S -0.05108 -0.06218 -0.07131 -0.18687 -0.16375 34 16 C 1S -0.07166 -0.02670 -0.00488 0.02329 0.00498 35 1PX -0.09939 -0.04365 -0.05623 -0.02708 -0.02444 36 1PY 0.06043 -0.13169 0.34717 0.08479 -0.20095 37 1PZ -0.10753 -0.10009 -0.00895 -0.31740 -0.23544 38 17 H 1S 0.06842 0.05952 0.03561 0.22841 0.16450 39 18 C 1S 0.06305 0.02179 0.02824 0.03212 -0.06027 40 1PX -0.23647 0.22650 0.09851 0.37323 0.04143 41 1PY 0.20159 0.07106 -0.20677 -0.03378 0.36993 42 1PZ -0.05765 0.12187 -0.24875 0.08389 -0.00706 43 19 H 1S 0.24945 -0.05400 -0.14792 -0.18986 0.16268 44 20 Li 1S -0.01956 0.00522 -0.01010 -0.05445 -0.02417 45 1PX -0.00548 0.00179 0.00076 -0.00279 0.00079 46 1PY 0.00227 -0.00247 -0.01084 0.00643 -0.00996 47 1PZ 0.00423 0.00215 0.00073 0.00670 0.00288 16 17 18 19 20 O O O O O Eigenvalues -- -0.41253 -0.40736 -0.39431 -0.37647 -0.35157 1 1 C 1S -0.03289 0.06473 0.03310 0.03080 0.03103 2 1PX -0.21601 0.10466 0.11932 0.19845 0.20053 3 1PY 0.17540 -0.07736 0.14800 0.00779 0.08295 4 1PZ -0.21633 -0.19461 -0.00740 0.10418 -0.28348 5 2 C 1S 0.00402 0.03326 -0.01888 -0.01960 -0.05307 6 1PX 0.12508 0.30084 -0.03739 -0.24125 -0.07366 7 1PY -0.09211 0.06446 -0.05981 0.02642 -0.27522 8 1PZ 0.29193 -0.15049 -0.12965 -0.09164 0.09472 9 3 C 1S -0.01500 0.01085 0.05718 -0.01540 -0.06281 10 1PX 0.08599 0.18855 0.16526 -0.12524 -0.06000 11 1PY -0.01995 0.06766 -0.02459 -0.02287 0.28072 12 1PZ -0.27136 -0.00097 -0.01769 -0.06381 0.11699 13 4 C 1S -0.04496 -0.01990 -0.06271 -0.03507 -0.02358 14 1PX -0.09070 -0.22575 0.00930 0.24341 0.14155 15 1PY -0.04299 0.05022 -0.45723 -0.03218 0.09743 16 1PZ -0.16643 0.38231 0.06640 0.27456 -0.09054 17 5 C 1S 0.02033 -0.07613 0.06079 -0.01690 -0.03161 18 1PX -0.02579 -0.13509 -0.06450 0.18156 0.12990 19 1PY -0.00753 0.13124 -0.44196 -0.01047 -0.06512 20 1PZ 0.41756 0.15611 -0.00777 0.23651 -0.10794 21 6 C 1S 0.01373 -0.02498 -0.01708 -0.02218 0.04928 22 1PX 0.01439 0.27272 0.11079 -0.28361 -0.12058 23 1PY -0.19095 0.02192 0.47929 0.01889 -0.00523 24 1PZ -0.11072 -0.28566 -0.01019 -0.32688 0.19548 25 7 H 1S -0.03742 0.11914 -0.12278 -0.06909 -0.02939 26 8 H 1S -0.17747 0.14812 -0.01088 0.30743 -0.00350 27 9 H 1S 0.23874 0.00795 -0.10042 0.25013 -0.02594 28 10 H 1S 0.23201 -0.14391 -0.06016 -0.06354 0.21442 29 11 H 1S -0.24457 0.03095 0.00371 -0.06793 0.20782 30 12 H 1S 0.04983 -0.23287 0.27114 -0.05348 -0.02645 31 13 H 1S -0.20900 -0.03671 -0.24247 -0.14973 -0.00357 32 14 H 1S 0.03165 0.26649 0.11078 -0.18998 -0.12135 33 15 H 1S 0.09280 0.07863 -0.08809 0.34090 -0.04164 34 16 C 1S -0.00410 0.00092 0.00513 -0.01487 0.07212 35 1PX 0.12657 0.23230 0.06147 0.00349 0.46427 36 1PY -0.25934 0.13085 -0.09860 0.01719 0.07858 37 1PZ 0.05732 0.02856 -0.05438 -0.21301 -0.14934 38 17 H 1S -0.11519 -0.14638 0.00367 0.13936 -0.13292 39 18 C 1S 0.06419 0.04321 -0.01675 0.00783 0.02361 40 1PX 0.06522 -0.03485 -0.07563 0.14842 0.14980 41 1PY 0.18299 -0.02104 0.15529 0.09744 0.10412 42 1PZ 0.06517 -0.25561 -0.02540 0.03012 -0.36979 43 19 H 1S 0.11773 0.03320 0.12887 -0.01428 -0.00389 44 20 Li 1S -0.00983 -0.07354 -0.02841 -0.01072 -0.07450 45 1PX -0.00158 -0.01050 -0.00403 0.00381 -0.00242 46 1PY -0.00643 0.00278 -0.00018 -0.00254 -0.00686 47 1PZ 0.00279 0.01072 0.00319 0.00020 0.01856 21 22 23 24 25 O O V V V Eigenvalues -- -0.26210 -0.24413 0.05176 0.08949 0.09634 1 1 C 1S 0.02311 0.01210 -0.01690 -0.02330 -0.02449 2 1PX -0.25724 -0.32552 0.22441 -0.21718 0.27349 3 1PY 0.06143 -0.01664 -0.03224 -0.00287 -0.00998 4 1PZ 0.36737 0.20446 -0.22116 0.22605 -0.33078 5 2 C 1S -0.05252 0.12348 0.13031 -0.11405 -0.01339 6 1PX 0.10401 -0.06470 -0.08998 0.04530 0.02962 7 1PY -0.28433 0.57282 0.42732 -0.13767 0.00051 8 1PZ -0.19053 0.24119 0.20641 -0.07260 -0.06465 9 3 C 1S -0.05648 -0.00451 -0.13717 -0.09569 0.02993 10 1PX -0.05171 -0.02464 -0.00550 0.02272 0.01469 11 1PY 0.53821 -0.03334 0.63167 0.10717 -0.10547 12 1PZ -0.16547 0.04145 -0.20758 -0.02243 -0.02903 13 4 C 1S 0.04481 0.03430 -0.00845 0.03969 -0.03656 14 1PX -0.14310 -0.04874 0.02934 -0.08831 0.07772 15 1PY 0.03313 -0.08290 -0.00753 -0.00971 0.00671 16 1PZ 0.07095 -0.05186 -0.01733 0.02746 -0.02941 17 5 C 1S -0.03109 -0.04852 0.01182 0.02366 -0.02808 18 1PX 0.04205 0.13353 -0.04542 -0.05993 0.06773 19 1PY -0.06726 0.00463 -0.01151 0.00267 -0.00193 20 1PZ 0.04387 -0.05024 0.03591 0.03169 -0.03725 21 6 C 1S 0.05362 -0.02678 0.01976 0.01236 -0.02044 22 1PX -0.04437 0.00430 -0.01722 -0.00385 0.01146 23 1PY 0.05692 0.05433 0.10049 0.00426 -0.01046 24 1PZ 0.02548 -0.03147 0.01845 0.01808 -0.02394 25 7 H 1S -0.08500 0.10482 0.08261 -0.02787 -0.03652 26 8 H 1S 0.00949 -0.06482 -0.01923 -0.00765 0.01756 27 9 H 1S 0.02385 0.02497 -0.00609 -0.01221 0.01303 28 10 H 1S -0.03705 -0.12512 -0.03973 -0.07194 0.02335 29 11 H 1S 0.07693 0.06155 0.00970 -0.03734 0.00301 30 12 H 1S -0.08054 0.13472 0.08484 -0.02853 -0.01280 31 13 H 1S -0.11393 0.00420 -0.10558 -0.01734 0.00589 32 14 H 1S -0.01236 -0.00324 -0.00316 0.01658 -0.01598 33 15 H 1S 0.01313 -0.00501 -0.00009 -0.00227 -0.00191 34 16 C 1S 0.05204 -0.04128 0.00657 -0.01153 -0.03649 35 1PX -0.26524 0.08047 -0.03975 0.34585 -0.40605 36 1PY -0.03333 0.07694 0.07139 0.07351 -0.09991 37 1PZ 0.28236 -0.08643 0.04319 -0.30605 0.30930 38 17 H 1S -0.00729 -0.02399 0.00663 0.00413 -0.03946 39 18 C 1S -0.00686 -0.02064 0.00539 -0.02331 -0.03301 40 1PX 0.21707 0.23406 -0.15209 -0.06393 0.15010 41 1PY 0.08711 0.25591 -0.16676 -0.06597 0.14961 42 1PZ -0.17001 -0.44820 0.25329 0.13496 -0.29742 43 19 H 1S -0.11197 0.02790 -0.11136 -0.01906 -0.03168 44 20 Li 1S -0.09284 0.05504 0.09301 0.74466 0.59184 45 1PX -0.02236 0.02138 0.00255 -0.07701 -0.06001 46 1PY -0.01259 -0.02532 -0.00766 -0.00397 -0.01150 47 1PZ -0.00006 0.00341 -0.00227 0.09236 0.12154 26 27 28 29 30 V V V V V Eigenvalues -- 0.18042 0.18196 0.18779 0.19073 0.19848 1 1 C 1S 0.00383 0.00547 0.01378 -0.00502 -0.01964 2 1PX -0.01199 0.00298 -0.00702 -0.03042 -0.02478 3 1PY -0.00040 0.00227 0.00051 0.01033 -0.01207 4 1PZ 0.00679 0.01633 0.05937 -0.01182 0.06886 5 2 C 1S -0.00197 0.02676 0.03610 -0.00947 0.02516 6 1PX -0.01334 0.03116 0.05502 0.01429 0.18285 7 1PY -0.00916 0.02173 0.04154 -0.00304 0.01436 8 1PZ -0.00064 0.01254 0.01289 -0.06306 -0.09802 9 3 C 1S -0.03067 -0.00512 0.04625 0.00074 0.16174 10 1PX -0.04809 0.01392 0.07892 -0.13907 0.40994 11 1PY 0.00940 0.00237 -0.00320 -0.03939 0.01425 12 1PZ 0.01332 -0.01025 -0.03647 0.16545 -0.20337 13 4 C 1S 0.00109 -0.01457 -0.01419 0.10774 0.09716 14 1PX -0.01334 0.04617 0.06964 0.06703 0.19601 15 1PY -0.00506 0.00911 0.01950 0.28777 0.26311 16 1PZ 0.00814 -0.01459 -0.02887 -0.18460 -0.27498 17 5 C 1S 0.01425 0.00073 -0.01223 -0.12425 -0.10417 18 1PX -0.05891 0.01001 0.09535 -0.23965 0.38252 19 1PY 0.00930 -0.00552 -0.02755 0.40909 0.06459 20 1PZ 0.03301 -0.00931 -0.06260 0.28093 -0.23243 21 6 C 1S 0.01212 -0.00688 -0.02815 0.06558 -0.14619 22 1PX -0.01476 0.00944 0.03595 -0.10618 0.14943 23 1PY 0.01604 0.00155 -0.02679 0.63693 0.18743 24 1PZ 0.01834 -0.01260 -0.04940 0.05039 -0.29169 25 7 H 1S -0.00605 0.00656 0.01537 -0.00305 0.02031 26 8 H 1S 0.00030 -0.00682 -0.00783 0.01096 0.03838 27 9 H 1S 0.00255 0.00136 -0.00030 -0.06329 -0.01701 28 10 H 1S -0.00870 0.01066 0.02506 0.08723 0.11130 29 11 H 1S -0.00879 0.00960 0.02217 -0.15521 0.06666 30 12 H 1S 0.00403 0.00291 -0.00355 0.11435 -0.03371 31 13 H 1S 0.00165 -0.00469 -0.00998 -0.06989 -0.15734 32 14 H 1S 0.01452 -0.01183 -0.03672 0.03320 -0.15568 33 15 H 1S 0.00136 0.00022 -0.00466 0.02245 -0.05417 34 16 C 1S 0.00480 -0.00298 0.01690 0.00573 -0.00039 35 1PX -0.00568 0.00224 0.02733 -0.01580 0.06316 36 1PY -0.00051 -0.00226 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0.03950 8 1PZ 0.13432 -0.00163 -0.15687 -0.20958 -0.06170 9 3 C 1S 0.10383 -0.17004 0.08850 0.41901 0.02241 10 1PX 0.35537 -0.17540 0.07828 -0.19444 0.05727 11 1PY 0.05843 0.05093 0.09487 0.13386 -0.10594 12 1PZ 0.20192 0.26597 0.23663 -0.01296 -0.11208 13 4 C 1S -0.06678 -0.06280 0.09231 -0.09667 -0.07505 14 1PX -0.00024 0.36755 -0.28981 0.21983 0.05124 15 1PY -0.14953 0.04581 0.07472 -0.16290 -0.17987 16 1PZ 0.21068 -0.12279 -0.14396 0.03169 0.06350 17 5 C 1S -0.10989 0.19183 0.06315 -0.02686 -0.12916 18 1PX 0.28829 -0.21531 0.08374 0.10399 -0.14821 19 1PY 0.18636 -0.27364 -0.15341 0.02730 0.27414 20 1PZ 0.15636 0.05422 -0.03285 -0.00396 -0.34205 21 6 C 1S 0.17779 -0.11407 -0.12072 0.10716 0.10848 22 1PX 0.00446 0.10728 -0.01506 0.14439 -0.21373 23 1PY -0.02164 -0.04832 -0.04557 -0.04675 -0.03074 24 1PZ 0.28489 -0.19110 -0.20086 0.13289 0.17676 25 7 H 1S 0.07565 0.13492 0.05245 -0.02288 0.17491 26 8 H 1S -0.13679 -0.07844 0.23787 -0.06124 -0.01464 27 9 H 1S -0.29997 0.02527 -0.04437 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-0.05172 0.01105 0.03792 -0.03842 0.05890 10 1PX -0.03315 -0.20684 -0.06796 0.01308 -0.01598 11 1PY -0.02682 -0.00339 0.04838 -0.02221 0.00349 12 1PZ 0.09830 -0.02451 -0.00168 -0.01461 -0.01040 13 4 C 1S 0.13786 -0.08839 0.40581 0.37213 -0.09503 14 1PX 0.09169 -0.15202 0.16701 -0.05271 0.02279 15 1PY 0.00871 0.08543 -0.08378 -0.18084 0.08962 16 1PZ 0.10010 0.05625 0.04693 -0.04684 -0.13311 17 5 C 1S 0.46432 0.33927 -0.00179 -0.03299 0.03895 18 1PX 0.12643 0.03972 0.00307 -0.04056 0.02524 19 1PY 0.21363 0.10844 -0.07109 -0.04169 -0.04098 20 1PZ -0.04297 -0.01783 0.03717 -0.02227 -0.11086 21 6 C 1S -0.08007 -0.06370 -0.14918 -0.16044 -0.44376 22 1PX -0.10933 0.11986 -0.02354 0.10107 0.04797 23 1PY -0.10354 -0.10458 0.08662 0.08804 0.01155 24 1PZ -0.10799 0.03036 -0.03183 0.10054 0.30096 25 7 H 1S -0.18560 0.29908 0.27233 -0.27862 -0.02741 26 8 H 1S -0.19328 0.08293 -0.33744 -0.16009 0.12039 27 9 H 1S -0.35280 -0.22560 -0.00137 0.05830 0.02253 28 10 H 1S -0.02705 0.23841 -0.16172 0.30145 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0.00000 0.00000 0.00000 0.00000 0.00000 38 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 18 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 20 Li 1S 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 6 C 1S 1.08623 22 1PX 0.00000 1.09279 23 1PY 0.00000 0.00000 0.98493 24 1PZ 0.00000 0.00000 0.00000 1.07752 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.87833 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 36 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 37 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 38 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 18 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 20 Li 1S 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 8 H 1S 0.90072 27 9 H 1S 0.00000 0.88745 28 10 H 1S 0.00000 0.00000 0.92541 29 11 H 1S 0.00000 0.00000 0.00000 0.94171 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.89296 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 36 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 37 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 38 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 18 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 20 Li 1S 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 35 31 13 H 1S 0.86665 32 14 H 1S 0.00000 0.89418 33 15 H 1S 0.00000 0.00000 0.85648 34 16 C 1S 0.00000 0.00000 0.00000 1.09619 35 1PX 0.00000 0.00000 0.00000 0.00000 1.00936 36 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 37 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 38 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 18 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 20 Li 1S 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 36 1PY 0.95534 37 1PZ 0.00000 1.01665 38 17 H 1S 0.00000 0.00000 0.89125 39 18 C 1S 0.00000 0.00000 0.00000 1.08654 40 1PX 0.00000 0.00000 0.00000 0.00000 1.12287 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 20 Li 1S 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 1PY 1.10321 42 1PZ 0.00000 1.24873 43 19 H 1S 0.00000 0.00000 0.85653 44 20 Li 1S 0.00000 0.00000 0.00000 0.11621 45 1PX 0.00000 0.00000 0.00000 0.00000 0.00285 46 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 46 1PY 0.00262 47 1PZ 0.00000 0.00161 Gross orbital populations: 1 1 1 C 1S 1.09644 2 1PX 1.10325 3 1PY 1.03221 4 1PZ 1.09743 5 2 C 1S 1.11439 6 1PX 0.99059 7 1PY 1.25202 8 1PZ 1.06639 9 3 C 1S 1.10538 10 1PX 0.95759 11 1PY 0.95596 12 1PZ 0.99118 13 4 C 1S 1.07450 14 1PX 1.00947 15 1PY 1.03552 16 1PZ 1.06127 17 5 C 1S 1.08466 18 1PX 1.02922 19 1PY 1.05045 20 1PZ 1.09672 21 6 C 1S 1.08623 22 1PX 1.09279 23 1PY 0.98493 24 1PZ 1.07752 25 7 H 1S 0.87833 26 8 H 1S 0.90072 27 9 H 1S 0.88745 28 10 H 1S 0.92541 29 11 H 1S 0.94171 30 12 H 1S 0.89296 31 13 H 1S 0.86665 32 14 H 1S 0.89418 33 15 H 1S 0.85648 34 16 C 1S 1.09619 35 1PX 1.00936 36 1PY 0.95534 37 1PZ 1.01665 38 17 H 1S 0.89125 39 18 C 1S 1.08654 40 1PX 1.12287 41 1PY 1.10321 42 1PZ 1.24873 43 19 H 1S 0.85653 44 20 Li 1S 0.11621 45 1PX 0.00285 46 1PY 0.00262 47 1PZ 0.00161 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.329328 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.423401 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.010107 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.180772 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.261060 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.241481 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 Li 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.878333 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.900719 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.887453 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.925410 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.941709 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.892955 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 Li 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.866651 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.894178 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.856482 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.077537 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.891248 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.561353 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 Li 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 1 C 0.000000 0.000000 2 C 0.000000 0.000000 3 C 0.000000 0.000000 4 C 0.000000 0.000000 5 C 0.000000 0.000000 6 C 0.000000 0.000000 7 H 0.000000 0.000000 8 H 0.000000 0.000000 9 H 0.000000 0.000000 10 H 0.000000 0.000000 11 H 0.000000 0.000000 12 H 0.000000 0.000000 13 H 0.000000 0.000000 14 H 0.000000 0.000000 15 H 0.000000 0.000000 16 C 0.000000 0.000000 17 H 0.000000 0.000000 18 C 0.000000 0.000000 19 H 0.856527 0.000000 20 Li 0.000000 0.123296 Mulliken charges: 1 1 C -0.329328 2 C -0.423401 3 C -0.010107 4 C -0.180772 5 C -0.261060 6 C -0.241481 7 H 0.121667 8 H 0.099281 9 H 0.112547 10 H 0.074590 11 H 0.058291 12 H 0.107045 13 H 0.133349 14 H 0.105822 15 H 0.143518 16 C -0.077537 17 H 0.108752 18 C -0.561353 19 H 0.143473 20 Li 0.876704 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.207660 2 C -0.348812 3 C 0.048184 4 C 0.025554 5 C -0.015164 6 C 0.007859 16 C 0.031215 18 C -0.417880 20 Li 0.876704 APT charges: 1 1 C -0.375415 2 C -0.338231 3 C 0.458814 4 C -0.158424 5 C -0.334398 6 C -0.203379 7 H 0.157663 8 H 0.072239 9 H 0.094147 10 H 0.032946 11 H 0.016342 12 H 0.082199 13 H 0.117098 14 H 0.095388 15 H 0.115107 16 C -0.060114 17 H 0.121471 18 C -0.796587 19 H 0.182664 20 Li 0.720373 Sum of APT charges = -0.00010 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.217752 2 C -0.305285 3 C 0.475155 4 C -0.003986 5 C -0.123153 6 C 0.007116 16 C 0.061357 18 C -0.613924 20 Li 0.720373 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.9579 Y= -0.2759 Z= 5.9215 Tot= 7.1278 N-N= 2.212831035452D+02 E-N=-3.899682994115D+02 KE=-2.756461452395D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.042678 -1.125337 2 O -0.962977 -1.034799 3 O -0.915494 -0.995776 4 O -0.824898 -0.887905 5 O -0.802452 -0.873833 6 O -0.695469 -0.759741 7 O -0.664168 -0.721253 8 O -0.596085 -0.655608 9 O -0.569121 -0.637679 10 O -0.545242 -0.597566 11 O -0.515871 -0.566544 12 O -0.502835 -0.545685 13 O -0.464202 -0.490231 14 O -0.435027 -0.483501 15 O -0.423045 -0.474684 16 O -0.412527 -0.464878 17 O -0.407363 -0.460433 18 O -0.394305 -0.446081 19 O -0.376466 -0.455149 20 O -0.351568 -0.414014 21 O -0.262101 -0.354375 22 O -0.244132 -0.337235 23 V 0.051762 -0.286350 24 V 0.089486 -0.224487 25 V 0.096336 -0.221259 26 V 0.180416 0.556861 27 V 0.181956 0.559843 28 V 0.187785 0.503699 29 V 0.190732 -0.183011 30 V 0.198478 -0.164733 31 V 0.214277 -0.212573 32 V 0.218613 -0.188718 33 V 0.225715 -0.194099 34 V 0.235643 -0.217672 35 V 0.241352 -0.216184 36 V 0.241986 -0.221090 37 V 0.251652 -0.225859 38 V 0.257111 -0.230051 39 V 0.262010 -0.204201 40 V 0.264169 -0.231843 41 V 0.265272 -0.252426 42 V 0.270950 -0.240111 43 V 0.276044 -0.232360 44 V 0.278612 -0.239300 45 V 0.279700 -0.236798 46 V 0.283738 -0.215686 47 V 0.284867 -0.188692 Total kinetic energy from orbitals=-2.756461452395D+01 Exact polarizability: 69.829 -5.330 91.892 13.254 -1.297 52.703 Approx polarizability: 48.710 -6.635 79.306 13.384 -1.077 41.124 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -600.5031 -4.5478 -3.6714 -2.8457 0.1547 1.1066 Low frequencies --- 1.1844 58.0318 189.4272 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 53.3004033 17.6104128 40.4256325 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -600.5031 58.0311 189.4271 Red. masses -- 3.1928 2.3264 3.3777 Frc consts -- 0.6783 0.0046 0.0714 IR Inten -- 90.9156 1.7130 42.3830 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.01 0.01 -0.06 -0.06 0.12 -0.07 0.00 -0.05 2 6 0.04 0.27 0.01 0.03 -0.01 0.01 -0.03 0.03 -0.09 3 6 0.05 -0.31 0.05 -0.02 0.01 0.01 -0.05 -0.06 -0.06 4 6 0.03 -0.01 -0.03 -0.01 -0.01 -0.14 -0.01 -0.04 -0.02 5 6 0.00 0.00 -0.01 0.05 0.00 0.17 -0.02 0.01 0.02 6 6 0.03 0.01 -0.02 -0.04 0.08 -0.03 0.20 0.03 0.14 7 1 0.20 -0.03 -0.05 -0.20 -0.07 0.30 -0.09 -0.01 0.00 8 1 0.06 -0.05 -0.05 0.09 -0.15 -0.19 -0.06 -0.21 0.03 9 1 0.00 0.06 -0.04 0.01 -0.23 0.29 -0.12 0.15 0.06 10 1 -0.04 0.52 0.23 0.11 0.08 0.09 -0.05 0.00 -0.10 11 1 0.05 -0.45 0.13 -0.15 0.12 -0.05 -0.07 0.00 -0.08 12 1 -0.07 -0.02 -0.04 -0.11 0.03 -0.27 -0.07 -0.01 -0.12 13 1 -0.10 -0.01 -0.01 0.20 0.14 0.34 -0.05 -0.05 -0.05 14 1 0.03 0.02 -0.02 -0.06 0.08 -0.10 0.27 0.07 0.44 15 1 0.03 0.01 -0.02 -0.12 0.22 0.00 0.47 0.05 -0.02 16 6 -0.03 0.00 0.01 0.01 -0.07 -0.01 -0.14 -0.02 -0.02 17 1 -0.04 -0.01 0.01 -0.01 -0.13 0.01 -0.23 -0.04 0.06 18 6 -0.04 -0.03 0.01 0.06 -0.01 -0.14 -0.06 -0.02 -0.07 19 1 0.26 0.20 -0.23 0.12 0.05 -0.30 -0.02 0.02 -0.06 20 3 -0.16 0.05 -0.04 0.00 0.10 -0.01 0.32 0.11 0.25 4 5 6 A A A Frequencies -- 240.8371 271.5530 313.0848 Red. masses -- 3.3431 2.2792 2.2666 Frc consts -- 0.1142 0.0990 0.1309 IR Inten -- 21.9199 12.3088 4.5303 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 -0.03 0.11 0.08 0.02 -0.01 0.01 0.03 -0.06 2 6 0.04 -0.11 -0.07 0.00 0.13 0.11 0.02 0.06 -0.05 3 6 0.05 0.04 -0.02 -0.02 0.14 -0.09 0.01 0.01 -0.10 4 6 0.04 0.00 -0.04 -0.05 -0.10 -0.10 0.06 0.06 0.09 5 6 0.03 0.06 -0.07 0.04 -0.02 0.01 0.11 -0.06 0.08 6 6 0.17 0.04 0.06 0.06 -0.02 0.03 0.00 -0.03 -0.04 7 1 -0.32 0.00 0.26 0.34 -0.03 -0.16 0.12 -0.01 -0.10 8 1 -0.01 -0.06 0.01 0.12 -0.38 -0.20 -0.03 0.26 0.15 9 1 0.01 0.24 -0.12 -0.01 -0.10 0.09 0.05 -0.33 0.24 10 1 0.10 -0.09 -0.05 0.00 0.17 0.14 -0.01 0.02 -0.08 11 1 0.07 0.02 -0.02 -0.01 0.18 -0.10 -0.03 0.07 -0.12 12 1 0.08 0.03 -0.09 -0.32 -0.07 -0.31 0.19 0.00 0.28 13 1 -0.06 -0.04 -0.19 0.18 0.00 0.02 0.34 0.08 0.25 14 1 0.22 0.06 0.28 0.09 -0.04 0.14 -0.04 -0.07 -0.21 15 1 0.36 0.03 -0.05 0.16 0.05 -0.04 -0.16 -0.04 0.05 16 6 -0.11 0.00 0.13 -0.01 -0.04 0.02 -0.19 -0.02 0.07 17 1 -0.24 -0.02 0.24 0.04 -0.04 -0.02 -0.37 -0.06 0.23 18 6 0.03 0.03 0.02 -0.08 -0.01 0.07 -0.03 0.01 -0.03 19 1 0.08 0.08 0.00 -0.25 -0.16 0.23 -0.01 0.03 0.03 20 3 -0.28 -0.10 -0.25 -0.09 -0.09 -0.03 0.01 -0.10 -0.04 7 8 9 A A A Frequencies -- 344.0751 374.1411 480.6724 Red. masses -- 6.2803 4.8462 2.2823 Frc consts -- 0.4381 0.3997 0.3107 IR Inten -- 28.4275 11.2548 17.2852 Atom AN X Y Z X Y Z X Y Z 1 6 -0.14 0.07 0.16 0.11 0.17 0.09 0.07 -0.02 -0.08 2 6 -0.06 0.13 0.10 0.19 -0.02 -0.01 0.00 -0.01 0.03 3 6 0.01 -0.03 -0.04 -0.19 0.01 0.05 0.04 0.01 0.03 4 6 -0.08 0.05 0.03 0.21 -0.14 0.00 -0.03 -0.09 0.02 5 6 0.02 0.03 -0.04 -0.20 -0.17 0.01 0.00 0.12 -0.01 6 6 0.00 0.00 0.00 -0.01 -0.11 0.00 -0.13 0.01 0.12 7 1 -0.19 0.07 0.25 -0.04 0.18 0.19 0.25 -0.04 -0.22 8 1 -0.05 0.03 0.01 0.27 -0.18 -0.05 0.07 -0.30 -0.04 9 1 0.02 0.07 -0.06 -0.21 -0.15 0.02 0.05 0.33 -0.14 10 1 0.06 0.05 0.08 0.14 -0.03 -0.03 -0.07 -0.04 0.01 11 1 -0.05 -0.12 -0.01 -0.18 0.09 0.00 -0.02 0.00 0.03 12 1 -0.16 0.02 0.05 0.13 -0.15 -0.03 -0.14 -0.03 -0.19 13 1 -0.01 0.00 -0.07 -0.17 -0.19 -0.03 -0.14 -0.02 -0.17 14 1 0.01 -0.06 0.04 -0.03 0.11 -0.03 -0.16 -0.03 -0.05 15 1 0.03 -0.01 -0.02 0.00 -0.22 0.01 -0.28 0.02 0.19 16 6 0.05 0.07 -0.09 0.00 0.13 0.03 -0.08 -0.03 0.09 17 1 0.12 0.04 -0.15 -0.04 -0.05 0.05 -0.27 -0.06 0.24 18 6 0.11 0.09 -0.18 -0.12 0.18 -0.10 0.09 0.03 -0.08 19 1 0.10 0.08 -0.13 -0.01 0.28 -0.30 0.23 0.17 -0.24 20 3 0.17 -0.73 0.12 0.04 -0.03 -0.08 0.12 -0.03 -0.12 10 11 12 A A A Frequencies -- 574.6623 592.0036 601.0692 Red. masses -- 2.4157 5.0795 2.7655 Frc consts -- 0.4700 1.0489 0.5887 IR Inten -- 23.0588 165.7503 10.6376 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.03 0.03 0.14 0.06 -0.07 0.03 0.10 0.09 2 6 0.07 0.02 -0.11 0.00 -0.10 0.02 0.00 -0.15 0.15 3 6 0.03 0.02 -0.09 0.01 -0.01 -0.03 0.01 -0.17 -0.18 4 6 0.12 -0.12 0.04 0.02 -0.01 -0.03 -0.03 0.02 0.01 5 6 0.06 0.11 0.00 0.02 0.02 -0.02 0.05 0.06 -0.01 6 6 -0.07 -0.01 0.12 0.01 0.02 -0.02 -0.01 0.06 0.01 7 1 -0.30 0.04 0.26 0.18 0.07 -0.18 0.15 0.11 -0.12 8 1 0.09 -0.23 0.06 0.06 -0.05 -0.06 0.06 -0.05 -0.05 9 1 0.02 0.19 0.00 0.01 0.06 -0.04 -0.06 -0.04 0.13 10 1 -0.02 0.19 0.02 -0.05 -0.27 -0.16 0.06 -0.41 -0.07 11 1 0.01 -0.10 -0.03 -0.07 0.01 -0.06 0.07 -0.59 0.05 12 1 0.13 -0.06 -0.06 0.01 0.03 -0.10 -0.04 0.08 -0.12 13 1 0.11 0.03 -0.10 -0.02 0.01 -0.04 0.14 0.15 0.11 14 1 -0.16 -0.02 -0.26 0.01 0.01 -0.03 -0.01 -0.02 0.00 15 1 -0.41 -0.05 0.29 0.00 0.03 -0.01 -0.03 0.09 0.02 16 6 0.01 0.02 -0.11 -0.03 0.01 0.02 -0.02 0.04 -0.01 17 1 0.06 0.05 -0.15 -0.20 -0.09 0.16 0.05 -0.07 -0.07 18 6 -0.05 -0.06 0.04 0.09 0.03 -0.14 -0.08 0.07 -0.04 19 1 -0.19 -0.18 0.26 0.18 0.12 -0.23 -0.18 -0.04 0.30 20 3 -0.06 -0.01 0.10 -0.46 -0.04 0.57 0.04 0.07 -0.08 13 14 15 A A A Frequencies -- 685.1883 770.8171 795.2093 Red. masses -- 2.1441 1.7741 1.5331 Frc consts -- 0.5931 0.6211 0.5712 IR Inten -- 58.8704 118.2738 17.5668 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.12 0.01 0.04 -0.10 -0.05 0.15 0.03 -0.06 2 6 0.01 0.06 0.06 -0.01 0.03 -0.06 -0.01 0.00 0.00 3 6 0.01 -0.04 0.09 -0.02 0.00 -0.03 0.01 -0.01 -0.02 4 6 0.00 0.02 0.00 -0.02 -0.02 -0.01 -0.06 0.02 0.03 5 6 -0.03 -0.05 0.02 -0.05 0.00 0.00 0.01 0.03 -0.04 6 6 0.00 0.00 -0.02 -0.04 -0.01 0.00 -0.03 0.00 0.00 7 1 -0.10 0.07 0.29 -0.19 -0.05 0.10 -0.52 0.06 0.57 8 1 0.08 -0.04 -0.06 -0.07 0.05 0.03 0.01 -0.09 -0.02 9 1 0.04 0.08 -0.09 -0.07 -0.09 0.06 -0.01 -0.15 0.06 10 1 0.02 -0.17 -0.12 -0.05 0.29 0.15 -0.09 0.00 0.00 11 1 -0.06 0.14 0.00 0.01 -0.36 0.15 0.06 -0.06 0.00 12 1 -0.12 0.01 -0.04 0.05 -0.04 0.07 -0.17 0.02 -0.07 13 1 -0.21 -0.09 -0.04 0.05 0.04 0.05 0.15 0.12 0.08 14 1 0.00 0.03 -0.01 0.00 0.04 0.13 0.01 -0.08 0.13 15 1 0.02 -0.01 -0.03 0.08 -0.01 -0.05 0.08 -0.02 -0.05 16 6 -0.11 -0.01 -0.12 0.09 -0.01 0.10 0.04 0.02 -0.01 17 1 -0.35 -0.06 0.11 -0.14 -0.05 0.28 -0.20 -0.09 0.19 18 6 0.14 -0.10 -0.06 0.07 0.13 -0.09 -0.06 -0.05 0.06 19 1 -0.20 -0.39 0.54 -0.38 -0.28 0.47 0.15 0.14 -0.26 20 3 -0.02 0.04 -0.06 -0.01 0.01 0.02 0.02 -0.03 -0.01 16 17 18 A A A Frequencies -- 838.0745 864.8955 885.7546 Red. masses -- 1.6383 1.5160 1.3437 Frc consts -- 0.6780 0.6682 0.6211 IR Inten -- 19.4597 1.8450 8.4955 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.06 0.04 -0.07 -0.04 -0.01 0.01 0.00 -0.01 2 6 0.05 -0.03 0.00 -0.01 0.04 -0.01 0.00 -0.07 0.00 3 6 0.04 0.03 0.01 0.01 0.02 0.01 0.02 -0.12 -0.04 4 6 0.01 -0.10 -0.03 0.07 0.05 0.10 0.00 0.01 0.03 5 6 -0.05 0.07 -0.04 -0.08 0.00 -0.10 -0.02 -0.02 -0.03 6 6 -0.12 -0.01 0.00 -0.01 0.02 0.01 -0.01 0.05 0.01 7 1 0.19 0.03 -0.11 0.04 -0.05 -0.09 -0.07 0.06 -0.10 8 1 -0.06 0.22 0.02 0.22 -0.41 -0.02 0.03 -0.08 0.01 9 1 0.00 -0.25 0.06 -0.08 -0.42 0.11 -0.06 -0.05 0.04 10 1 -0.03 0.18 0.16 0.00 -0.22 -0.21 -0.07 0.34 0.31 11 1 0.02 -0.04 0.04 0.09 -0.08 0.06 -0.05 0.67 -0.41 12 1 0.28 -0.11 0.20 -0.23 0.13 -0.28 0.00 0.08 -0.11 13 1 0.19 0.23 0.17 0.18 0.22 0.20 -0.06 0.08 0.08 14 1 0.03 0.10 0.52 -0.02 0.21 0.00 -0.02 0.05 0.00 15 1 0.34 -0.01 -0.22 0.03 -0.31 0.03 -0.02 -0.02 0.02 16 6 -0.04 0.00 -0.06 0.00 -0.01 0.01 0.02 0.05 0.03 17 1 -0.07 0.02 -0.02 0.05 0.12 -0.04 0.03 0.08 0.01 18 6 0.05 -0.06 0.01 0.06 -0.01 0.00 0.02 0.01 0.00 19 1 0.13 0.02 -0.03 0.06 -0.01 0.01 0.03 0.02 0.22 20 3 0.01 0.00 0.01 -0.01 0.01 0.00 0.00 -0.02 -0.01 19 20 21 A A A Frequencies -- 924.8257 939.1343 989.2671 Red. masses -- 1.4549 1.6057 2.3127 Frc consts -- 0.7332 0.8344 1.3335 IR Inten -- 2.7319 3.7241 12.9618 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.01 0.03 0.04 0.02 -0.06 -0.01 0.01 0.02 2 6 -0.01 -0.07 0.03 -0.01 -0.10 0.04 0.07 -0.02 -0.07 3 6 -0.02 0.04 0.02 -0.01 0.07 0.05 0.06 0.03 -0.10 4 6 0.01 0.02 0.02 0.01 0.02 0.03 -0.02 0.17 0.03 5 6 0.00 -0.01 -0.01 0.00 -0.01 0.00 0.01 -0.16 0.08 6 6 0.06 0.01 -0.02 0.06 0.01 -0.04 -0.16 -0.01 0.07 7 1 0.13 0.04 -0.27 -0.14 0.04 0.07 0.08 0.00 -0.06 8 1 0.04 -0.06 -0.01 0.09 -0.08 -0.03 0.16 -0.09 -0.09 9 1 -0.01 -0.03 0.01 0.05 -0.03 -0.03 0.08 0.13 -0.11 10 1 -0.05 0.25 0.26 -0.10 0.49 0.47 0.14 0.17 0.08 11 1 0.01 -0.14 0.10 0.03 -0.34 0.23 0.09 -0.20 0.02 12 1 -0.03 0.05 -0.07 -0.05 0.06 -0.10 -0.05 0.30 -0.34 13 1 0.01 0.00 0.00 -0.02 0.00 0.01 -0.03 -0.42 -0.30 14 1 0.01 0.01 -0.19 0.02 0.03 -0.15 -0.04 0.01 0.41 15 1 -0.07 -0.05 0.05 -0.02 -0.05 0.01 0.14 0.04 -0.10 16 6 0.09 0.03 -0.10 -0.14 -0.01 -0.01 0.00 0.00 -0.02 17 1 -0.61 -0.10 0.49 0.28 0.08 -0.36 -0.02 0.01 0.00 18 6 -0.03 -0.03 0.02 0.02 0.00 -0.03 0.00 -0.02 0.02 19 1 -0.02 -0.02 -0.13 0.02 0.01 -0.01 0.09 0.06 0.01 20 3 0.01 0.00 0.00 0.02 -0.01 0.01 -0.01 0.00 0.02 22 23 24 A A A Frequencies -- 1008.9825 1027.3265 1081.3321 Red. masses -- 2.1119 1.8537 1.1898 Frc consts -- 1.2667 1.1527 0.8197 IR Inten -- 66.7355 8.4397 0.8032 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 -0.07 -0.06 -0.07 -0.07 0.01 0.02 0.02 2 6 -0.07 0.03 0.13 -0.03 0.00 0.08 -0.02 0.01 -0.01 3 6 0.06 0.03 -0.14 -0.01 -0.01 -0.01 0.02 0.01 -0.01 4 6 0.05 -0.07 -0.05 0.11 -0.04 0.08 -0.02 -0.05 0.02 5 6 -0.10 -0.09 0.04 0.08 0.05 0.08 0.04 -0.05 0.02 6 6 0.02 0.08 0.02 -0.05 0.00 -0.11 -0.01 0.06 -0.02 7 1 -0.23 0.00 0.10 -0.23 0.00 -0.05 0.07 -0.03 0.09 8 1 -0.03 0.20 0.00 0.51 0.01 -0.23 -0.33 -0.18 0.24 9 1 -0.24 0.10 0.12 0.29 0.18 -0.21 0.37 -0.09 -0.27 10 1 -0.04 -0.07 0.02 -0.09 -0.10 -0.02 -0.15 -0.01 -0.04 11 1 0.09 -0.14 -0.03 -0.11 0.06 -0.04 0.09 -0.01 0.00 12 1 0.21 -0.08 0.14 -0.19 -0.13 0.11 0.26 0.15 -0.17 13 1 -0.07 -0.16 -0.10 -0.26 0.04 0.06 -0.36 0.11 0.18 14 1 -0.06 0.58 -0.14 0.04 0.08 0.24 -0.03 0.33 -0.02 15 1 -0.09 0.05 0.07 0.27 0.04 -0.24 0.06 -0.23 -0.01 16 6 0.01 0.00 0.00 0.01 0.01 -0.02 0.01 -0.02 -0.01 17 1 -0.07 0.27 0.07 -0.07 0.12 0.04 0.01 -0.22 -0.01 18 6 0.06 -0.03 0.06 -0.06 0.04 -0.01 -0.03 0.03 0.00 19 1 0.27 0.16 -0.01 -0.09 0.01 -0.01 -0.07 -0.01 -0.05 20 3 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 25 26 27 A A A Frequencies -- 1116.8617 1129.7229 1150.8657 Red. masses -- 1.7786 1.2970 1.2649 Frc consts -- 1.3071 0.9753 0.9871 IR Inten -- 0.1388 11.3750 9.7974 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.06 -0.07 0.01 -0.01 -0.01 0.01 0.07 0.02 2 6 -0.02 0.02 0.12 -0.03 -0.01 0.03 -0.01 0.02 0.00 3 6 -0.04 -0.02 0.08 -0.01 -0.03 0.06 0.00 -0.02 -0.01 4 6 0.06 0.00 -0.05 0.00 0.04 -0.07 0.01 -0.01 0.01 5 6 0.05 -0.04 -0.09 0.06 0.04 0.01 0.01 -0.01 0.00 6 6 -0.03 0.03 0.08 -0.02 -0.05 0.04 -0.01 0.02 -0.02 7 1 -0.07 -0.09 0.12 -0.13 0.07 -0.10 -0.26 0.26 -0.29 8 1 0.00 0.07 0.01 -0.03 0.11 -0.04 -0.04 -0.04 0.05 9 1 0.07 -0.16 -0.04 0.07 0.02 0.00 -0.04 0.04 0.03 10 1 0.13 -0.08 0.03 0.18 -0.01 0.05 -0.14 0.00 -0.03 11 1 0.22 0.10 0.02 -0.08 0.09 -0.01 -0.07 -0.04 -0.01 12 1 0.57 0.29 -0.27 -0.03 -0.02 0.03 0.09 0.06 -0.07 13 1 0.18 -0.03 -0.06 0.42 -0.17 -0.23 0.05 -0.06 -0.06 14 1 0.02 -0.34 0.10 -0.05 0.53 0.00 0.00 0.02 0.02 15 1 -0.04 0.21 0.04 0.06 -0.54 0.05 0.02 0.05 -0.04 16 6 -0.03 -0.01 -0.05 -0.01 0.01 0.00 0.02 0.01 0.09 17 1 -0.11 0.21 0.02 0.01 -0.16 -0.02 0.07 0.23 0.04 18 6 -0.03 0.07 -0.01 -0.04 0.01 -0.02 0.03 -0.08 -0.01 19 1 -0.15 -0.05 -0.10 -0.07 -0.03 0.01 -0.40 -0.44 -0.52 20 3 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 28 29 30 A A A Frequencies -- 1160.3077 1171.8666 1180.7935 Red. masses -- 1.2881 1.2621 1.1064 Frc consts -- 1.0217 1.0212 0.9089 IR Inten -- 4.3589 2.4124 7.2388 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.03 0.00 0.03 0.00 0.00 -0.01 0.03 -0.04 -0.03 3 6 -0.02 0.01 -0.06 0.02 0.01 -0.01 0.00 -0.02 0.00 4 6 -0.02 0.04 -0.05 0.00 0.03 -0.05 -0.04 0.00 0.00 5 6 -0.02 0.05 0.04 -0.01 -0.05 -0.04 0.02 -0.02 -0.01 6 6 0.02 -0.09 0.01 0.01 0.01 0.12 0.00 0.03 0.02 7 1 -0.04 0.00 0.01 -0.21 0.16 -0.23 0.42 -0.28 0.39 8 1 -0.14 -0.02 0.05 0.17 0.22 -0.16 0.07 0.08 -0.07 9 1 0.11 -0.02 -0.07 0.23 -0.22 -0.18 0.03 0.01 -0.02 10 1 0.37 0.00 0.07 0.29 0.02 0.04 -0.04 0.03 0.02 11 1 -0.30 -0.08 -0.02 0.28 0.00 0.00 0.18 0.05 -0.03 12 1 0.10 0.08 -0.08 -0.25 -0.20 0.25 -0.23 -0.14 0.15 13 1 -0.31 0.17 0.21 -0.27 0.18 0.24 0.02 0.00 0.00 14 1 0.01 -0.21 0.00 -0.02 0.01 0.02 -0.02 0.23 -0.02 15 1 0.01 -0.42 0.06 -0.13 0.09 0.16 -0.02 -0.04 0.04 16 6 0.00 0.01 0.01 -0.01 0.00 0.00 -0.01 0.01 -0.02 17 1 -0.05 0.52 0.07 0.02 -0.20 -0.03 -0.06 0.47 0.04 18 6 0.01 -0.03 0.00 0.00 0.00 0.00 0.00 0.03 0.00 19 1 0.06 0.02 0.00 -0.09 -0.07 -0.11 -0.24 -0.17 -0.25 20 3 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 31 32 33 A A A Frequencies -- 1234.6858 1246.0773 1282.9754 Red. masses -- 1.0602 1.1381 1.5177 Frc consts -- 0.9523 1.0412 1.4718 IR Inten -- 1.1969 7.4309 11.4807 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.02 0.01 0.00 -0.02 -0.02 0.02 -0.01 0.03 2 6 0.01 0.00 0.00 0.01 0.00 0.01 0.05 0.02 -0.02 3 6 -0.02 -0.01 0.01 0.01 0.00 0.01 -0.06 0.02 0.02 4 6 0.01 -0.01 0.03 0.02 -0.01 0.03 -0.03 -0.06 0.02 5 6 0.00 0.00 -0.02 0.02 0.00 0.02 0.04 -0.11 -0.04 6 6 0.00 0.01 -0.01 -0.03 -0.01 -0.06 -0.02 0.12 0.01 7 1 -0.06 0.04 -0.07 -0.07 0.03 -0.07 -0.12 0.10 -0.16 8 1 -0.29 -0.22 0.25 -0.26 -0.24 0.22 -0.03 0.21 0.00 9 1 0.28 -0.20 -0.21 -0.33 0.30 0.23 0.01 0.53 -0.22 10 1 0.31 -0.01 0.05 0.51 0.00 0.08 -0.02 -0.02 -0.04 11 1 -0.22 -0.03 0.01 0.44 0.07 -0.01 0.00 -0.05 0.04 12 1 -0.18 -0.10 0.10 -0.11 -0.06 0.05 -0.15 -0.03 -0.05 13 1 0.19 -0.10 -0.14 -0.08 0.06 0.09 0.38 0.20 0.28 14 1 -0.01 0.20 -0.01 0.00 0.00 0.05 -0.01 -0.12 -0.06 15 1 -0.02 0.48 -0.06 0.05 -0.02 -0.09 0.08 -0.26 -0.01 16 6 0.00 0.01 0.00 -0.03 -0.01 -0.04 0.01 -0.02 0.00 17 1 -0.03 0.25 0.03 -0.04 -0.08 -0.03 -0.03 0.26 0.03 18 6 -0.02 -0.02 -0.02 0.01 0.04 0.01 -0.02 -0.03 -0.03 19 1 0.08 0.07 0.11 -0.09 -0.05 -0.12 0.15 0.12 0.18 20 3 0.00 0.01 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 34 35 36 A A A Frequencies -- 1287.0414 1296.5181 1302.8168 Red. masses -- 1.4861 1.0994 1.1359 Frc consts -- 1.4504 1.0888 1.1359 IR Inten -- 11.1839 10.2153 12.6631 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.05 0.01 -0.01 0.00 0.00 0.00 -0.02 0.00 0.00 3 6 -0.05 0.01 0.02 0.01 0.00 0.00 0.00 0.00 -0.01 4 6 -0.06 -0.05 0.02 0.06 -0.04 0.01 0.06 -0.02 0.00 5 6 0.11 0.01 -0.03 0.00 0.01 0.00 0.00 0.02 0.00 6 6 -0.02 0.13 0.00 0.02 0.00 -0.04 -0.04 -0.01 0.07 7 1 -0.12 0.09 -0.14 0.00 -0.01 0.00 0.03 -0.02 0.03 8 1 0.04 -0.02 -0.05 -0.24 0.50 0.16 -0.15 0.32 0.11 9 1 -0.14 -0.44 0.34 -0.01 -0.10 0.05 -0.03 -0.09 0.07 10 1 0.04 -0.03 -0.03 -0.04 0.00 0.00 0.00 0.01 0.01 11 1 0.03 -0.03 0.03 0.01 0.00 0.00 0.00 0.00 0.00 12 1 -0.01 -0.10 0.16 -0.39 0.08 -0.41 -0.26 0.04 -0.25 13 1 -0.40 -0.30 -0.37 -0.07 -0.05 -0.06 -0.10 -0.02 -0.03 14 1 0.00 -0.10 0.00 0.11 0.00 0.38 -0.15 -0.09 -0.53 15 1 0.05 -0.27 0.01 -0.34 -0.04 0.18 0.54 0.06 -0.28 16 6 0.00 -0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 17 1 -0.02 0.18 0.02 0.00 0.00 0.00 0.00 -0.03 0.00 18 6 -0.01 -0.01 -0.02 0.00 0.00 0.00 0.01 0.00 0.01 19 1 0.10 0.09 0.12 -0.01 0.00 0.00 -0.01 -0.01 -0.02 20 3 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 38 39 A A A Frequencies -- 1315.0348 1333.8557 1334.5885 Red. masses -- 1.4209 2.1462 1.5942 Frc consts -- 1.4478 2.2497 1.6730 IR Inten -- 3.5731 10.3040 7.9790 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.02 0.05 0.02 0.02 0.02 0.00 0.01 0.01 2 6 0.06 0.01 0.01 -0.09 -0.01 -0.01 -0.06 -0.02 0.03 3 6 -0.04 0.00 0.01 -0.07 0.02 0.03 0.00 -0.01 -0.02 4 6 -0.02 0.05 -0.03 0.11 0.08 -0.07 0.14 0.07 -0.10 5 6 -0.01 0.06 0.04 0.17 -0.07 -0.13 -0.05 0.00 0.05 6 6 0.01 -0.12 0.01 -0.06 -0.07 0.05 -0.03 0.08 0.00 7 1 -0.18 0.14 -0.21 0.09 -0.03 0.06 0.04 -0.02 0.04 8 1 -0.06 -0.01 0.02 -0.10 -0.15 0.08 -0.27 -0.28 0.20 9 1 0.03 -0.01 0.01 -0.36 0.19 0.26 0.15 -0.06 -0.11 10 1 -0.47 -0.01 -0.08 -0.22 0.07 0.02 -0.34 0.03 0.00 11 1 0.61 0.08 0.00 -0.32 -0.12 0.05 0.18 0.01 -0.01 12 1 0.02 0.05 -0.06 -0.07 -0.07 0.11 -0.22 -0.23 0.31 13 1 -0.06 0.02 0.03 -0.36 0.21 0.25 0.13 -0.10 -0.10 14 1 -0.02 0.22 -0.04 -0.01 0.27 0.18 0.04 -0.48 0.09 15 1 0.01 0.14 -0.02 -0.07 0.20 0.00 0.02 -0.30 0.02 16 6 0.00 -0.06 -0.02 0.02 0.01 0.03 0.00 0.00 0.01 17 1 -0.05 0.35 0.03 0.01 0.04 0.04 0.00 0.02 0.01 18 6 -0.03 0.00 -0.05 0.00 -0.04 -0.01 0.00 -0.01 -0.01 19 1 0.11 0.11 0.16 0.11 0.06 0.10 0.01 0.00 0.00 20 3 0.00 -0.01 0.00 0.01 0.00 -0.01 0.01 -0.01 0.00 40 41 42 A A A Frequencies -- 1373.6792 1449.4140 1491.5234 Red. masses -- 2.4067 4.4187 7.4292 Frc consts -- 2.6757 5.4693 9.7376 IR Inten -- 1.6993 12.6872 50.7533 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.07 -0.05 -0.18 0.00 -0.19 0.08 -0.17 0.06 2 6 0.24 -0.01 0.09 0.23 -0.01 0.13 -0.04 0.01 0.02 3 6 0.11 0.00 0.02 -0.16 0.03 -0.03 0.45 0.11 0.14 4 6 -0.05 0.05 -0.03 -0.06 0.01 -0.01 0.00 -0.01 -0.01 5 6 -0.01 -0.03 -0.03 0.05 0.00 0.00 -0.07 -0.06 0.00 6 6 -0.01 0.00 0.02 0.00 -0.01 0.00 0.00 0.02 0.01 7 1 -0.22 0.03 -0.12 0.15 -0.20 0.28 0.06 -0.07 -0.04 8 1 -0.27 -0.08 0.17 -0.19 -0.03 0.13 -0.02 -0.01 0.00 9 1 -0.13 0.05 0.07 0.08 0.02 -0.06 -0.28 0.03 0.25 10 1 -0.45 -0.07 -0.08 -0.07 -0.07 0.01 -0.07 -0.15 -0.04 11 1 -0.54 0.02 0.00 0.43 -0.05 0.00 -0.05 0.04 0.08 12 1 -0.21 -0.10 0.12 -0.08 -0.04 0.03 0.10 0.02 0.00 13 1 -0.02 0.06 0.06 -0.03 -0.01 0.01 -0.17 0.05 0.08 14 1 -0.02 0.04 -0.03 -0.01 0.09 -0.01 -0.01 -0.07 -0.03 15 1 -0.01 0.01 0.00 0.00 0.01 0.00 0.01 -0.01 -0.01 16 6 -0.05 -0.04 -0.09 0.05 0.25 0.15 -0.03 0.27 0.03 17 1 -0.05 -0.13 -0.09 0.16 -0.46 -0.01 -0.01 0.27 -0.05 18 6 0.01 0.12 0.07 0.02 -0.21 -0.09 -0.33 -0.16 -0.30 19 1 -0.17 -0.06 -0.17 0.12 -0.07 0.12 -0.21 -0.07 0.21 20 3 -0.01 0.00 0.02 -0.01 0.01 0.00 0.00 -0.02 0.02 43 44 45 A A A Frequencies -- 1581.3115 2664.1647 2666.3585 Red. masses -- 7.7430 1.0781 1.0747 Frc consts -- 11.4076 4.5083 4.5016 IR Inten -- 15.4254 5.4126 31.3623 Atom AN X Y Z X Y Z X Y Z 1 6 -0.24 0.40 -0.23 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.04 -0.06 0.04 0.00 -0.01 0.00 0.00 0.02 -0.02 3 6 0.19 0.02 0.10 0.00 0.01 0.01 0.00 0.01 0.02 4 6 0.01 0.02 0.01 -0.01 -0.04 -0.04 0.01 0.03 0.03 5 6 -0.03 -0.01 -0.01 -0.02 0.02 -0.03 -0.02 0.02 -0.04 6 6 0.00 0.00 0.00 0.03 0.00 0.01 0.01 0.00 0.00 7 1 -0.01 0.12 0.27 0.00 -0.01 0.00 0.01 0.02 0.00 8 1 -0.01 -0.01 0.03 0.29 0.00 0.38 -0.20 0.00 -0.27 9 1 -0.11 0.01 0.10 0.24 0.11 0.25 0.28 0.13 0.29 10 1 0.26 0.06 0.06 0.01 0.08 -0.10 -0.05 -0.28 0.36 11 1 -0.04 0.09 0.06 0.00 -0.07 -0.15 0.01 -0.15 -0.31 12 1 -0.10 -0.03 0.03 -0.15 0.45 0.21 0.11 -0.34 -0.16 13 1 0.01 0.02 0.01 0.00 -0.29 0.22 -0.01 -0.36 0.28 14 1 0.00 -0.03 0.00 -0.23 -0.01 0.07 -0.07 0.00 0.02 15 1 -0.01 0.00 0.00 -0.17 -0.04 -0.32 -0.04 -0.01 -0.08 16 6 0.20 -0.41 0.15 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.11 0.19 0.16 0.00 0.00 0.00 0.00 0.00 0.00 18 6 -0.19 0.01 -0.15 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.11 0.14 0.26 0.00 0.01 0.00 -0.01 0.01 0.00 20 3 -0.01 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 2671.3345 2681.9337 2688.9485 Red. masses -- 1.0706 1.0731 1.0852 Frc consts -- 4.5012 4.5476 4.6228 IR Inten -- 4.6197 4.4220 31.8706 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.01 0.04 -0.05 0.00 0.00 -0.01 0.00 0.00 -0.01 3 6 0.00 0.00 0.00 0.00 -0.02 -0.05 0.00 -0.01 -0.03 4 6 0.00 -0.02 -0.03 0.00 0.01 0.01 0.00 -0.01 -0.01 5 6 0.01 -0.01 0.02 0.00 0.00 -0.01 -0.01 0.02 -0.04 6 6 0.00 0.00 0.00 0.04 0.01 0.02 -0.06 -0.01 -0.02 7 1 0.01 0.03 0.01 0.00 0.01 0.00 0.00 0.00 0.00 8 1 0.13 0.00 0.17 -0.05 0.00 -0.07 0.03 -0.01 0.05 9 1 -0.14 -0.06 -0.15 0.07 0.03 0.07 0.17 0.08 0.17 10 1 -0.10 -0.54 0.68 -0.01 -0.06 0.08 -0.01 -0.05 0.06 11 1 0.00 0.01 0.02 -0.03 0.35 0.74 -0.02 0.19 0.40 12 1 -0.08 0.27 0.13 0.05 -0.16 -0.08 -0.06 0.19 0.10 13 1 0.00 0.18 -0.14 0.00 -0.05 0.03 0.00 -0.32 0.26 14 1 0.00 0.00 0.00 -0.33 -0.02 0.10 0.49 0.03 -0.14 15 1 -0.01 -0.01 -0.02 -0.17 -0.04 -0.34 0.21 0.06 0.44 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 19 1 0.00 -0.01 0.00 0.02 -0.02 0.00 0.01 -0.01 0.00 20 3 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 2734.1888 2735.7213 2747.8409 Red. masses -- 1.0464 1.0466 1.0503 Frc consts -- 4.6089 4.6151 4.6727 IR Inten -- 12.2926 26.8952 17.4115 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 4 6 -0.04 0.03 -0.02 -0.01 0.00 0.00 0.00 -0.01 0.01 5 6 0.00 0.01 0.00 -0.03 -0.05 -0.01 0.00 0.01 0.01 6 6 -0.01 0.01 0.00 -0.01 -0.01 0.00 -0.02 0.00 0.05 7 1 0.00 0.01 0.00 0.00 0.00 0.00 0.01 0.02 0.01 8 1 0.42 0.05 0.61 0.05 0.01 0.07 -0.10 -0.01 -0.14 9 1 -0.07 -0.02 -0.07 0.48 0.18 0.53 -0.08 -0.04 -0.09 10 1 -0.01 -0.02 0.03 0.00 -0.01 0.01 0.00 0.01 -0.02 11 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 -0.02 12 1 0.14 -0.53 -0.29 0.02 -0.06 -0.03 -0.01 0.05 0.03 13 1 0.00 -0.08 0.07 -0.02 0.49 -0.42 0.00 -0.03 0.03 14 1 0.17 0.01 -0.04 0.17 0.01 -0.04 0.68 0.04 -0.15 15 1 -0.03 -0.01 -0.03 -0.02 0.00 -0.02 -0.34 -0.08 -0.58 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.01 0.00 0.01 0.01 0.00 0.01 -0.01 0.00 -0.01 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 0.00 0.00 0.01 -0.01 0.00 0.01 -0.01 0.00 20 3 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 2757.9418 2768.3808 2778.2777 Red. masses -- 1.0676 1.0717 1.0739 Frc consts -- 4.7845 4.8392 4.8838 IR Inten -- 24.8425 45.2600 102.3355 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.06 -0.02 -0.02 -0.03 -0.01 0.00 0.01 0.00 2 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.28 0.76 0.25 0.16 0.44 0.14 -0.05 -0.14 -0.05 8 1 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 9 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.01 10 1 0.00 0.02 -0.03 0.00 0.01 -0.01 0.00 -0.01 0.01 11 1 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.01 0.03 12 1 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 14 1 -0.02 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 15 1 0.01 0.00 0.02 0.00 0.00 0.00 -0.01 0.00 -0.01 16 6 0.02 -0.01 0.03 -0.04 0.00 -0.04 0.02 -0.01 0.02 17 1 -0.34 0.01 -0.39 0.49 -0.01 0.57 -0.26 0.01 -0.30 18 6 0.00 0.01 0.00 0.02 -0.02 0.00 0.05 -0.05 0.00 19 1 0.05 -0.06 0.00 -0.28 0.32 0.00 -0.59 0.68 0.01 20 3 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 6 and mass 12.00000 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 3 and mass 7.01600 Molecular mass: 114.10208 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 684.19062 936.064611174.25558 X 0.99899 -0.01410 0.04255 Y 0.01354 0.99982 0.01351 Z -0.04273 -0.01292 0.99900 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.12659 0.09253 0.07376 Rotational constants (GHZ): 2.63778 1.92801 1.53692 1 imaginary frequencies ignored. Zero-point vibrational energy 413820.6 (Joules/Mol) 98.90549 (Kcal/Mol) Warning -- explicit consideration of 11 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 83.49 272.54 346.51 390.70 450.46 (Kelvin) 495.05 538.30 691.58 826.81 851.76 864.80 985.83 1109.03 1144.13 1205.80 1244.39 1274.40 1330.62 1351.20 1423.33 1451.70 1478.09 1555.79 1606.91 1625.42 1655.84 1669.42 1686.05 1698.90 1776.44 1792.83 1845.91 1851.76 1865.40 1874.46 1892.04 1919.12 1920.17 1976.42 2085.38 2145.97 2275.15 3833.13 3836.29 3843.45 3858.70 3868.79 3933.88 3936.09 3953.53 3968.06 3983.08 3997.32 Zero-point correction= 0.157616 (Hartree/Particle) Thermal correction to Energy= 0.165597 Thermal correction to Enthalpy= 0.166542 Thermal correction to Gibbs Free Energy= 0.125427 Sum of electronic and zero-point Energies= 0.266235 Sum of electronic and thermal Energies= 0.274216 Sum of electronic and thermal Enthalpies= 0.275160 Sum of electronic and thermal Free Energies= 0.234046 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 103.914 31.859 86.533 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.111 Rotational 0.889 2.981 28.110 Vibrational 102.136 25.897 18.311 Vibration 1 0.596 1.974 4.523 Vibration 2 0.633 1.854 2.233 Vibration 3 0.658 1.778 1.797 Vibration 4 0.675 1.726 1.586 Vibration 5 0.701 1.649 1.346 Vibration 6 0.723 1.587 1.193 Vibration 7 0.745 1.525 1.063 Vibration 8 0.837 1.293 0.708 Vibration 9 0.931 1.086 0.495 Vibration 10 0.949 1.049 0.464 Vibration 11 0.959 1.030 0.448 Q Log10(Q) Ln(Q) Total Bot 0.203137D-57 -57.692212 -132.841227 Total V=0 0.639629D+15 14.805928 34.091909 Vib (Bot) 0.136591D-70 -70.864576 -163.171717 Vib (Bot) 1 0.355928D+01 0.551363 1.269559 Vib (Bot) 2 0.105678D+01 0.023983 0.055222 Vib (Bot) 3 0.813853D+00 -0.089454 -0.205976 Vib (Bot) 4 0.711125D+00 -0.148054 -0.340907 Vib (Bot) 5 0.602882D+00 -0.219768 -0.506034 Vib (Bot) 6 0.538269D+00 -0.269001 -0.619397 Vib (Bot) 7 0.485225D+00 -0.314057 -0.723142 Vib (Bot) 8 0.347742D+00 -0.458742 -1.056294 Vib (Bot) 9 0.266584D+00 -0.574165 -1.322065 Vib (Bot) 10 0.254300D+00 -0.594654 -1.369241 Vib (Bot) 11 0.248150D+00 -0.605285 -1.393720 Vib (V=0) 0.430094D+02 1.633563 3.761419 Vib (V=0) 1 0.409423D+01 0.612172 1.409579 Vib (V=0) 2 0.166909D+01 0.222480 0.512279 Vib (V=0) 3 0.145517D+01 0.162915 0.375125 Vib (V=0) 4 0.136931D+01 0.136502 0.314307 Vib (V=0) 5 0.128324D+01 0.108308 0.249389 Vib (V=0) 6 0.123467D+01 0.091549 0.210800 Vib (V=0) 7 0.119674D+01 0.077999 0.179599 Vib (V=0) 8 0.110904D+01 0.044946 0.103491 Vib (V=0) 9 0.106663D+01 0.028013 0.064502 Vib (V=0) 10 0.106095D+01 0.025696 0.059168 Vib (V=0) 11 0.105819D+01 0.024565 0.056562 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.479066D+08 7.680396 17.684764 Rotational 0.310434D+06 5.491969 12.645726 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001429 0.000027023 -0.000032705 2 6 -0.000034201 0.000018741 0.000012554 3 6 -0.000039497 -0.000027858 0.000031067 4 6 -0.000004739 0.000008569 0.000014626 5 6 -0.000005276 0.000006507 -0.000003944 6 6 -0.000002493 -0.000009795 -0.000014900 7 1 0.000007346 0.000008497 0.000006995 8 1 0.000000482 -0.000002319 0.000000953 9 1 0.000002143 0.000008352 0.000003700 10 1 0.000007172 0.000008053 0.000003786 11 1 -0.000007090 -0.000014687 -0.000009223 12 1 0.000001493 0.000000538 -0.000002190 13 1 -0.000003485 -0.000003153 0.000004389 14 1 0.000000201 -0.000003796 -0.000000564 15 1 -0.000000307 0.000002445 -0.000002092 16 6 0.000046793 -0.000022057 -0.000011056 17 1 -0.000020708 -0.000006657 -0.000012437 18 6 0.000010643 0.000001517 -0.000018492 19 1 0.000023910 0.000011531 0.000008154 20 3 0.000019044 -0.000011450 0.000021378 ------------------------------------------------------------------- Cartesian Forces: Max 0.000046793 RMS 0.000015238 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000053089 RMS 0.000009943 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.10114 0.00071 0.00425 0.00641 0.01067 Eigenvalues --- 0.01168 0.01498 0.01738 0.01794 0.02087 Eigenvalues --- 0.02491 0.02984 0.03181 0.03344 0.03370 Eigenvalues --- 0.03531 0.03738 0.04868 0.05669 0.06090 Eigenvalues --- 0.06252 0.06396 0.07555 0.07673 0.07898 Eigenvalues --- 0.09115 0.09568 0.09895 0.10345 0.11633 Eigenvalues --- 0.12169 0.12599 0.13470 0.14999 0.18453 Eigenvalues --- 0.24404 0.25159 0.25381 0.25443 0.25570 Eigenvalues --- 0.26105 0.26490 0.26801 0.27124 0.27525 Eigenvalues --- 0.28044 0.33607 0.36661 0.37207 0.38030 Eigenvalues --- 0.41325 0.43313 0.51370 0.59794 Eigenvectors required to have negative eigenvalues: D27 D5 D11 D26 D53 1 0.33033 -0.31031 -0.24558 0.24254 0.22008 D1 D25 A24 D22 D6 1 -0.21925 0.21206 -0.20826 -0.18675 -0.18119 Angle between quadratic step and forces= 73.47 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00041821 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.73573 0.00004 0.00000 0.00013 0.00013 2.73586 R2 2.04414 0.00001 0.00000 -0.00001 -0.00001 2.04413 R3 2.60467 0.00004 0.00000 0.00002 0.00002 2.60468 R4 4.68736 0.00003 0.00000 0.00043 0.00043 4.68779 R5 2.83896 0.00001 0.00000 0.00002 0.00002 2.83898 R6 2.07675 0.00001 0.00000 -0.00002 -0.00002 2.07674 R7 2.84804 0.00000 0.00000 0.00001 0.00001 2.84806 R8 2.07772 0.00000 0.00000 0.00001 0.00001 2.07773 R9 2.66095 0.00005 0.00000 0.00007 0.00007 2.66102 R10 2.88714 0.00002 0.00000 0.00008 0.00008 2.88723 R11 2.09149 0.00000 0.00000 -0.00001 -0.00001 2.09147 R12 2.09712 0.00000 0.00000 -0.00001 -0.00001 2.09711 R13 2.88531 0.00001 0.00000 -0.00001 -0.00001 2.88530 R14 2.09200 0.00000 0.00000 0.00002 0.00002 2.09202 R15 2.09860 0.00000 0.00000 -0.00002 -0.00002 2.09857 R16 2.08103 0.00000 0.00000 -0.00001 -0.00001 2.08102 R17 2.09432 0.00000 0.00000 -0.00001 -0.00001 2.09431 R18 2.04683 0.00000 0.00000 -0.00003 -0.00003 2.04679 R19 2.68224 0.00001 0.00000 0.00006 0.00006 2.68229 R20 4.98950 0.00000 0.00000 0.00008 0.00008 4.98958 R21 2.03530 0.00001 0.00000 0.00002 0.00002 2.03532 R22 4.48535 0.00001 0.00000 -0.00033 -0.00033 4.48502 A1 2.08208 -0.00001 0.00000 0.00001 0.00001 2.08209 A2 2.07961 0.00000 0.00000 -0.00015 -0.00015 2.07946 A3 1.15273 0.00002 0.00000 0.00014 0.00014 1.15287 A4 2.11884 0.00000 0.00000 0.00013 0.00013 2.11897 A5 2.09206 0.00000 0.00000 -0.00013 -0.00013 2.09193 A6 2.09718 0.00001 0.00000 -0.00024 -0.00024 2.09694 A7 2.01179 -0.00001 0.00000 0.00002 0.00002 2.01181 A8 1.89930 0.00000 0.00000 0.00016 0.00016 1.89946 A9 1.92227 -0.00001 0.00000 -0.00014 -0.00014 1.92212 A10 2.15571 0.00001 0.00000 0.00020 0.00020 2.15592 A11 2.04980 0.00000 0.00000 -0.00011 -0.00011 2.04969 A12 1.94366 0.00000 0.00000 -0.00011 -0.00011 1.94355 A13 1.92522 0.00000 0.00000 0.00002 0.00002 1.92524 A14 1.90304 0.00000 0.00000 0.00003 0.00003 1.90306 A15 1.92118 0.00000 0.00000 0.00000 0.00000 1.92118 A16 1.91484 0.00000 0.00000 0.00001 0.00001 1.91485 A17 1.85367 0.00000 0.00000 0.00005 0.00005 1.85372 A18 1.97862 0.00000 0.00000 -0.00003 -0.00003 1.97859 A19 1.91847 0.00000 0.00000 -0.00007 -0.00007 1.91840 A20 1.87956 0.00000 0.00000 0.00006 0.00006 1.87962 A21 1.91087 0.00000 0.00000 -0.00010 -0.00010 1.91077 A22 1.91582 0.00000 0.00000 0.00012 0.00012 1.91594 A23 1.85633 0.00000 0.00000 0.00003 0.00003 1.85636 A24 1.85668 0.00001 0.00000 -0.00015 -0.00015 1.85652 A25 1.95460 0.00000 0.00000 0.00004 0.00004 1.95465 A26 1.91643 0.00000 0.00000 0.00002 0.00002 1.91645 A27 1.94781 -0.00001 0.00000 0.00000 0.00000 1.94781 A28 1.91924 0.00000 0.00000 0.00008 0.00008 1.91932 A29 1.86959 0.00000 0.00000 0.00001 0.00001 1.86960 A30 2.13227 0.00001 0.00000 0.00013 0.00013 2.13241 A31 2.03624 0.00000 0.00000 -0.00008 -0.00008 2.03616 A32 2.10235 0.00000 0.00000 0.00002 0.00002 2.10237 A33 2.32592 0.00000 0.00000 0.00037 0.00037 2.32629 A34 2.04838 0.00001 0.00000 0.00009 0.00009 2.04846 A35 2.12575 0.00001 0.00000 0.00010 0.00010 2.12585 A36 1.32992 0.00002 0.00000 0.00021 0.00021 1.33013 A37 2.10732 -0.00002 0.00000 -0.00020 -0.00020 2.10713 A38 1.85066 -0.00001 0.00000 -0.00057 -0.00057 1.85009 A39 1.02466 0.00001 0.00000 -0.00003 -0.00003 1.02463 D1 1.62130 0.00001 0.00000 -0.00016 -0.00016 1.62115 D2 -0.70666 0.00000 0.00000 -0.00017 -0.00017 -0.70683 D3 -1.59747 0.00001 0.00000 -0.00019 -0.00019 -1.59766 D4 2.35775 0.00000 0.00000 -0.00020 -0.00020 2.35755 D5 -2.70609 0.00001 0.00000 -0.00025 -0.00025 -2.70634 D6 1.24913 0.00001 0.00000 -0.00026 -0.00026 1.24887 D7 3.06789 -0.00001 0.00000 -0.00067 -0.00067 3.06723 D8 -0.24117 0.00000 0.00000 -0.00015 -0.00015 -0.24132 D9 -0.15256 -0.00001 0.00000 -0.00071 -0.00071 -0.15327 D10 2.82156 0.00000 0.00000 -0.00019 -0.00019 2.82137 D11 1.79530 0.00000 0.00000 -0.00025 -0.00025 1.79505 D12 -2.54636 0.00000 0.00000 -0.00014 -0.00014 -2.54650 D13 0.98637 0.00000 0.00000 0.00049 0.00049 0.98687 D14 3.12495 0.00000 0.00000 0.00044 0.00044 3.12538 D15 -1.12905 0.00000 0.00000 0.00053 0.00053 -1.12852 D16 -2.92278 0.00000 0.00000 0.00046 0.00046 -2.92232 D17 -0.78421 0.00000 0.00000 0.00041 0.00041 -0.78380 D18 1.24498 0.00000 0.00000 0.00050 0.00050 1.24548 D19 2.45697 0.00000 0.00000 0.00087 0.00087 2.45783 D20 0.31210 0.00000 0.00000 0.00107 0.00107 0.31317 D21 -1.70326 0.00000 0.00000 0.00104 0.00104 -1.70222 D22 -1.27341 0.00001 0.00000 0.00073 0.00073 -1.27268 D23 2.86491 0.00001 0.00000 0.00093 0.00093 2.86584 D24 0.84955 0.00001 0.00000 0.00090 0.00090 0.85045 D25 1.28246 -0.00001 0.00000 -0.00023 -0.00023 1.28222 D26 -1.92185 -0.00001 0.00000 -0.00054 -0.00054 -1.92239 D27 2.60714 -0.00001 0.00000 0.00002 0.00002 2.60716 D28 -2.48713 -0.00001 0.00000 -0.00038 -0.00038 -2.48751 D29 0.59174 -0.00001 0.00000 -0.00068 -0.00068 0.59106 D30 -1.16245 -0.00001 0.00000 -0.00012 -0.00012 -1.16257 D31 0.96375 0.00000 0.00000 0.00002 0.00002 0.96377 D32 3.09613 0.00000 0.00000 -0.00006 -0.00006 3.09607 D33 -1.11237 0.00000 0.00000 0.00000 0.00000 -1.11237 D34 -1.17715 0.00000 0.00000 0.00006 0.00006 -1.17708 D35 0.95523 0.00000 0.00000 -0.00001 -0.00001 0.95522 D36 3.02992 0.00000 0.00000 0.00004 0.00004 3.02996 D37 3.07227 0.00000 0.00000 -0.00001 -0.00001 3.07226 D38 -1.07854 0.00000 0.00000 -0.00009 -0.00009 -1.07862 D39 0.99615 0.00000 0.00000 -0.00003 -0.00003 0.99612 D40 -0.80812 0.00000 0.00000 -0.00059 -0.00059 -0.80870 D41 -2.94479 0.00000 0.00000 -0.00054 -0.00054 -2.94533 D42 1.26617 0.00000 0.00000 -0.00060 -0.00060 1.26556 D43 1.34094 0.00000 0.00000 -0.00077 -0.00077 1.34017 D44 -0.79573 0.00000 0.00000 -0.00072 -0.00072 -0.79646 D45 -2.86796 0.00000 0.00000 -0.00079 -0.00079 -2.86875 D46 -2.91066 0.00000 0.00000 -0.00072 -0.00072 -2.91138 D47 1.23585 0.00000 0.00000 -0.00067 -0.00067 1.23518 D48 -0.83638 0.00000 0.00000 -0.00074 -0.00074 -0.83712 D49 0.47348 0.00000 0.00000 0.00016 0.00016 0.47364 D50 -2.60609 0.00000 0.00000 0.00045 0.00045 -2.60565 D51 -2.83253 0.00001 0.00000 0.00067 0.00067 -2.83186 D52 0.37108 0.00001 0.00000 0.00096 0.00096 0.37204 D53 -1.67889 0.00001 0.00000 0.00006 0.00006 -1.67883 D54 2.51689 -0.00001 0.00000 -0.00014 -0.00014 2.51674 Item Value Threshold Converged? Maximum Force 0.000053 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.001555 0.001800 YES RMS Displacement 0.000418 0.001200 YES Predicted change in Energy=-6.064966D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4477 -DE/DX = 0.0 ! ! R2 R(1,7) 1.0817 -DE/DX = 0.0 ! ! R3 R(1,16) 1.3783 -DE/DX = 0.0 ! ! R4 R(1,20) 2.4804 -DE/DX = 0.0 ! ! R5 R(2,4) 1.5023 -DE/DX = 0.0 ! ! R6 R(2,10) 1.099 -DE/DX = 0.0 ! ! R7 R(3,5) 1.5071 -DE/DX = 0.0 ! ! R8 R(3,11) 1.0995 -DE/DX = 0.0 ! ! R9 R(3,18) 1.4081 -DE/DX = 0.0001 ! ! R10 R(4,6) 1.5278 -DE/DX = 0.0 ! ! R11 R(4,8) 1.1068 -DE/DX = 0.0 ! ! R12 R(4,12) 1.1098 -DE/DX = 0.0 ! ! R13 R(5,6) 1.5268 -DE/DX = 0.0 ! ! R14 R(5,9) 1.107 -DE/DX = 0.0 ! ! R15 R(5,13) 1.1105 -DE/DX = 0.0 ! ! R16 R(6,14) 1.1012 -DE/DX = 0.0 ! ! R17 R(6,15) 1.1083 -DE/DX = 0.0 ! ! R18 R(16,17) 1.0831 -DE/DX = 0.0 ! ! R19 R(16,18) 1.4194 -DE/DX = 0.0 ! ! R20 R(16,20) 2.6403 -DE/DX = 0.0 ! ! R21 R(18,19) 1.077 -DE/DX = 0.0 ! ! R22 R(18,20) 2.3735 -DE/DX = 0.0 ! ! A1 A(2,1,7) 119.2945 -DE/DX = 0.0 ! ! A2 A(2,1,16) 119.1527 -DE/DX = 0.0 ! ! A3 A(2,1,20) 66.0464 -DE/DX = 0.0 ! ! A4 A(7,1,16) 121.4005 -DE/DX = 0.0 ! ! A5 A(7,1,20) 119.8661 -DE/DX = 0.0 ! ! A6 A(1,2,4) 120.1594 -DE/DX = 0.0 ! ! A7 A(1,2,10) 115.2669 -DE/DX = 0.0 ! ! A8 A(4,2,10) 108.8217 -DE/DX = 0.0 ! ! A9 A(5,3,11) 110.1378 -DE/DX = 0.0 ! ! A10 A(5,3,18) 123.5133 -DE/DX = 0.0 ! ! A11 A(11,3,18) 117.4447 -DE/DX = 0.0 ! ! A12 A(2,4,6) 111.3636 -DE/DX = 0.0 ! ! A13 A(2,4,8) 110.3069 -DE/DX = 0.0 ! ! A14 A(2,4,12) 109.036 -DE/DX = 0.0 ! ! A15 A(6,4,8) 110.0755 -DE/DX = 0.0 ! ! A16 A(6,4,12) 109.7124 -DE/DX = 0.0 ! ! A17 A(8,4,12) 106.2073 -DE/DX = 0.0 ! ! A18 A(3,5,6) 113.3668 -DE/DX = 0.0 ! ! A19 A(3,5,9) 109.9205 -DE/DX = 0.0 ! ! A20 A(3,5,13) 107.6908 -DE/DX = 0.0 ! ! A21 A(6,5,9) 109.4846 -DE/DX = 0.0 ! ! A22 A(6,5,13) 109.7683 -DE/DX = 0.0 ! ! A23 A(9,5,13) 106.3601 -DE/DX = 0.0 ! ! A24 A(4,6,5) 106.3797 -DE/DX = 0.0 ! ! A25 A(4,6,14) 111.9905 -DE/DX = 0.0 ! ! A26 A(4,6,15) 109.8035 -DE/DX = 0.0 ! ! A27 A(5,6,14) 111.6013 -DE/DX = 0.0 ! ! A28 A(5,6,15) 109.9645 -DE/DX = 0.0 ! ! A29 A(14,6,15) 107.1195 -DE/DX = 0.0 ! ! A30 A(1,16,17) 122.1703 -DE/DX = 0.0 ! ! A31 A(1,16,18) 116.6678 -DE/DX = 0.0 ! ! A32 A(17,16,18) 120.4559 -DE/DX = 0.0 ! ! A33 A(17,16,20) 133.2655 -DE/DX = 0.0 ! ! A34 A(3,18,16) 117.3635 -DE/DX = 0.0 ! ! A35 A(3,18,19) 121.7968 -DE/DX = 0.0 ! ! A36 A(3,18,20) 76.1986 -DE/DX = 0.0 ! ! A37 A(16,18,19) 120.7408 -DE/DX = 0.0 ! ! A38 A(19,18,20) 106.0349 -DE/DX = 0.0 ! ! A39 A(1,20,18) 58.7085 -DE/DX = 0.0 ! ! D1 D(7,1,2,4) 92.8939 -DE/DX = 0.0 ! ! D2 D(7,1,2,10) -40.4889 -DE/DX = 0.0 ! ! D3 D(16,1,2,4) -91.5283 -DE/DX = 0.0 ! ! D4 D(16,1,2,10) 135.0889 -DE/DX = 0.0 ! ! D5 D(20,1,2,4) -155.0474 -DE/DX = 0.0 ! ! D6 D(20,1,2,10) 71.5699 -DE/DX = 0.0 ! ! D7 D(2,1,16,17) 175.7774 -DE/DX = 0.0 ! ! D8 D(2,1,16,18) -13.8178 -DE/DX = 0.0 ! ! D9 D(7,1,16,17) -8.7412 -DE/DX = 0.0 ! ! D10 D(7,1,16,18) 161.6636 -DE/DX = 0.0 ! ! D11 D(2,1,20,18) 102.8629 -DE/DX = 0.0 ! ! D12 D(7,1,20,18) -145.8957 -DE/DX = 0.0 ! ! D13 D(1,2,4,6) 56.515 -DE/DX = 0.0 ! ! D14 D(1,2,4,8) 179.0463 -DE/DX = 0.0 ! ! D15 D(1,2,4,12) -64.6899 -DE/DX = 0.0 ! ! D16 D(10,2,4,6) -167.4629 -DE/DX = 0.0 ! ! D17 D(10,2,4,8) -44.9316 -DE/DX = 0.0 ! ! D18 D(10,2,4,12) 71.3322 -DE/DX = 0.0 ! ! D19 D(11,3,5,6) 140.7737 -DE/DX = 0.0 ! ! D20 D(11,3,5,9) 17.882 -DE/DX = 0.0 ! ! D21 D(11,3,5,13) -97.5896 -DE/DX = 0.0 ! ! D22 D(18,3,5,6) -72.9612 -DE/DX = 0.0 ! ! D23 D(18,3,5,9) 164.1471 -DE/DX = 0.0 ! ! D24 D(18,3,5,13) 48.6755 -DE/DX = 0.0 ! ! D25 D(5,3,18,16) 73.4793 -DE/DX = 0.0 ! ! D26 D(5,3,18,19) -110.1141 -DE/DX = 0.0 ! ! D27 D(5,3,18,20) 149.3781 -DE/DX = 0.0 ! ! D28 D(11,3,18,16) -142.5022 -DE/DX = 0.0 ! ! D29 D(11,3,18,19) 33.9045 -DE/DX = 0.0 ! ! D30 D(11,3,18,20) -66.6033 -DE/DX = 0.0 ! ! D31 D(2,4,6,5) 55.2189 -DE/DX = 0.0 ! ! D32 D(2,4,6,14) 177.3952 -DE/DX = 0.0 ! ! D33 D(2,4,6,15) -63.7341 -DE/DX = 0.0 ! ! D34 D(8,4,6,5) -67.4455 -DE/DX = 0.0 ! ! D35 D(8,4,6,14) 54.7308 -DE/DX = 0.0 ! ! D36 D(8,4,6,15) 173.6015 -DE/DX = 0.0 ! ! D37 D(12,4,6,5) 176.0281 -DE/DX = 0.0 ! ! D38 D(12,4,6,14) -61.7956 -DE/DX = 0.0 ! ! D39 D(12,4,6,15) 57.075 -DE/DX = 0.0 ! ! D40 D(3,5,6,4) -46.3017 -DE/DX = 0.0 ! ! D41 D(3,5,6,14) -168.7242 -DE/DX = 0.0 ! ! D42 D(3,5,6,15) 72.5459 -DE/DX = 0.0 ! ! D43 D(9,5,6,4) 76.8303 -DE/DX = 0.0 ! ! D44 D(9,5,6,14) -45.5922 -DE/DX = 0.0 ! ! D45 D(9,5,6,15) -164.3221 -DE/DX = 0.0 ! ! D46 D(13,5,6,4) -166.7684 -DE/DX = 0.0 ! ! D47 D(13,5,6,14) 70.8091 -DE/DX = 0.0 ! ! D48 D(13,5,6,15) -47.9208 -DE/DX = 0.0 ! ! D49 D(1,16,18,3) 27.1285 -DE/DX = 0.0 ! ! D50 D(1,16,18,19) -149.3182 -DE/DX = 0.0 ! ! D51 D(17,16,18,3) -162.292 -DE/DX = 0.0 ! ! D52 D(17,16,18,19) 21.2613 -DE/DX = 0.0 ! ! D53 D(3,18,20,1) -96.1933 -DE/DX = 0.0 ! ! D54 D(19,18,20,1) 144.2071 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-286|Freq|RPM6|ZDO|C8H11Li1|KSG115|15-Dec-20 17|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||T itle Card Required||0,1|C,1.1175729573,1.1381759051,-0.4636996979|C,0. 1330279955,1.1422275321,0.5976416287|C,0.0824523801,-1.1787196322,0.58 99388554|C,-1.3313782897,1.2063588062,0.2684749727|C,-1.3206375671,-1. 2287397492,0.0419956285|C,-1.7448665836,0.0617234236,-0.6551265826|H,1 .5471710345,2.0755172268,-0.7907099228|H,-1.9349095787,1.1831140788,1. 1959134218|H,-2.0350333972,-1.4612452916,0.8550876607|H,0.340498451,1. 8324194794,1.4272957917|H,0.1259518473,-1.683425778,1.5657665592|H,-1. 5504662018,2.178758618,-0.219362748|H,-1.3736671544,-2.0768220411,-0.6 730008366|H,-2.8256296309,0.0720700735,-0.8662234426|H,-1.2216175662,0 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-0.00075392,-0.00290080,-0.00223686,0.03768160,0.00201198,0.05401336|| 0.00000143,-0.00002702,0.00003271,0.00003420,-0.00001874,-0.00001255,0 .00003950,0.00002786,-0.00003107,0.00000474,-0.00000857,-0.00001463,0. 00000528,-0.00000651,0.00000394,0.00000249,0.00000980,0.00001490,-0.00 000735,-0.00000850,-0.00000700,-0.00000048,0.00000232,-0.00000095,-0.0 0000214,-0.00000835,-0.00000370,-0.00000717,-0.00000805,-0.00000379,0. 00000709,0.00001469,0.00000922,-0.00000149,-0.00000054,0.00000219,0.00 000348,0.00000315,-0.00000439,-0.00000020,0.00000380,0.00000056,0.0000 0031,-0.00000244,0.00000209,-0.00004679,0.00002206,0.00001106,0.000020 71,0.00000666,0.00001244,-0.00001064,-0.00000152,0.00001849,-0.0000239 1,-0.00001153,-0.00000815,-0.00001904,0.00001145,-0.00002138|||@ "ANNA, YOU MUSN'T SPEAK OF OXIDIZED MURIATIC ACID ANYMORE, FROM NOW ON YOU MUST SAY CHLORINE." -- JENS JACOB BERZELIUS, IN 1820, TO HIS COOK, WHO HAD COMPLAINED OF THE SMELL OF THE FLASK SHE WAS CLEANING. Job cpu time: 0 days 0 hours 0 minutes 4.0 seconds. File lengths (MBytes): RWF= 22 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Dec 15 13:14:21 2017.