Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/272969/Gau-5192.inp" -scrdir="/scratch/webmo-1704971/272969/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 5194. Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), 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 16, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 12-Aug-2025 ****************************************** %NProcShared=16 Will use up to 16 processors via shared memory. %Mem=88GB ------------------------------- #N B3LYP/6-311+G(2d,p) OPT FREQ ------------------------------- 1/18=20,19=15,26=3,38=1/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; -------------------------- C8H11B 2-phenylethylborane -------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 B 2 B2 1 A1 H 3 B3 2 A2 1 D1 0 H 3 B4 2 A3 1 D2 0 H 2 B5 1 A4 3 D3 0 H 2 B6 1 A5 3 D4 0 C 1 B7 2 A6 3 D5 0 C 8 B8 1 A7 2 D6 0 C 9 B9 8 A8 1 D7 0 C 10 B10 9 A9 8 D8 0 C 11 B11 10 A10 9 D9 0 C 8 B12 9 A11 10 D10 0 H 13 B13 8 A12 9 D11 0 H 12 B14 13 A13 8 D12 0 H 11 B15 12 A14 13 D13 0 H 10 B16 9 A15 8 D14 0 H 9 B17 10 A16 11 D15 0 H 1 B18 2 A17 3 D16 0 H 1 B19 2 A18 3 D17 0 Variables: B1 1.54 B2 1.57 B3 1.12 B4 1.12 B5 1.09 B6 1.09 B7 1.54 B8 1.4245 B9 1.4245 B10 1.4245 B11 1.4245 B12 1.4245 B13 1.09099 B14 1.09099 B15 1.09 B16 1.09099 B17 1.09099 B18 1.09 B19 1.09 A1 109.47122 A2 120. A3 120. A4 109.47122 A5 109.47122 A6 109.47122 A7 120. A8 120. A9 120. A10 119.98006 A11 119.98006 A12 119.92404 A13 119.96998 A14 120. A15 119.96998 A16 119.96998 A17 109.47122 A18 109.47122 D1 -180. D2 0. D3 120. D4 -120. D5 180. D6 -89.18776 D7 180. D8 0. D9 -1.62416 D10 1.62416 D11 -177.88076 D12 -176.25486 D13 -180. D14 176.25486 D15 -176.25487 D16 60. D17 -60. 6 tetrahedral angles replaced. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.54 estimate D2E/DX2 ! ! R2 R(1,8) 1.54 estimate D2E/DX2 ! ! R3 R(1,19) 1.09 estimate D2E/DX2 ! ! R4 R(1,20) 1.09 estimate D2E/DX2 ! ! R5 R(2,3) 1.57 estimate D2E/DX2 ! ! R6 R(2,6) 1.09 estimate D2E/DX2 ! ! R7 R(2,7) 1.09 estimate D2E/DX2 ! ! R8 R(3,4) 1.12 estimate D2E/DX2 ! ! R9 R(3,5) 1.12 estimate D2E/DX2 ! ! R10 R(8,9) 1.4245 estimate D2E/DX2 ! ! R11 R(8,13) 1.4245 estimate D2E/DX2 ! ! R12 R(9,10) 1.4245 estimate D2E/DX2 ! ! R13 R(9,18) 1.091 estimate D2E/DX2 ! ! R14 R(10,11) 1.4245 estimate D2E/DX2 ! ! R15 R(10,17) 1.091 estimate D2E/DX2 ! ! R16 R(11,12) 1.4245 estimate D2E/DX2 ! ! R17 R(11,16) 1.09 estimate D2E/DX2 ! ! R18 R(12,13) 1.4245 estimate D2E/DX2 ! ! R19 R(12,15) 1.091 estimate D2E/DX2 ! ! R20 R(13,14) 1.091 estimate D2E/DX2 ! ! A1 A(2,1,8) 109.4712 estimate D2E/DX2 ! ! A2 A(2,1,19) 109.4712 estimate D2E/DX2 ! ! A3 A(2,1,20) 109.4712 estimate D2E/DX2 ! ! A4 A(8,1,19) 109.4712 estimate D2E/DX2 ! ! A5 A(8,1,20) 109.4712 estimate D2E/DX2 ! ! A6 A(19,1,20) 109.4712 estimate D2E/DX2 ! ! A7 A(1,2,3) 109.4712 estimate D2E/DX2 ! ! A8 A(1,2,6) 109.4712 estimate D2E/DX2 ! ! A9 A(1,2,7) 109.4712 estimate D2E/DX2 ! ! A10 A(3,2,6) 109.4712 estimate D2E/DX2 ! ! A11 A(3,2,7) 109.4712 estimate D2E/DX2 ! ! A12 A(6,2,7) 109.4712 estimate D2E/DX2 ! ! A13 A(2,3,4) 120.0 estimate D2E/DX2 ! ! A14 A(2,3,5) 120.0 estimate D2E/DX2 ! ! A15 A(4,3,5) 120.0 estimate D2E/DX2 ! ! A16 A(1,8,9) 120.0 estimate D2E/DX2 ! ! A17 A(1,8,13) 120.0 estimate D2E/DX2 ! ! A18 A(9,8,13) 119.9801 estimate D2E/DX2 ! ! A19 A(8,9,10) 120.0 estimate D2E/DX2 ! ! A20 A(8,9,18) 119.924 estimate D2E/DX2 ! ! A21 A(10,9,18) 119.97 estimate D2E/DX2 ! ! A22 A(9,10,11) 120.0 estimate D2E/DX2 ! ! A23 A(9,10,17) 119.97 estimate D2E/DX2 ! ! A24 A(11,10,17) 119.924 estimate D2E/DX2 ! ! A25 A(10,11,12) 119.9801 estimate D2E/DX2 ! ! A26 A(10,11,16) 120.0 estimate D2E/DX2 ! ! A27 A(12,11,16) 120.0 estimate D2E/DX2 ! ! A28 A(11,12,13) 120.0 estimate D2E/DX2 ! ! A29 A(11,12,15) 119.924 estimate D2E/DX2 ! ! A30 A(13,12,15) 119.97 estimate D2E/DX2 ! ! A31 A(8,13,12) 120.0 estimate D2E/DX2 ! ! A32 A(8,13,14) 119.924 estimate D2E/DX2 ! ! A33 A(12,13,14) 119.97 estimate D2E/DX2 ! ! D1 D(8,1,2,3) 180.0 estimate D2E/DX2 ! ! D2 D(8,1,2,6) -60.0 estimate D2E/DX2 ! ! D3 D(8,1,2,7) 60.0 estimate D2E/DX2 ! ! D4 D(19,1,2,3) 60.0 estimate D2E/DX2 ! ! D5 D(19,1,2,6) 180.0 estimate D2E/DX2 ! ! D6 D(19,1,2,7) -60.0 estimate D2E/DX2 ! ! D7 D(20,1,2,3) -60.0 estimate D2E/DX2 ! ! D8 D(20,1,2,6) 60.0 estimate D2E/DX2 ! ! D9 D(20,1,2,7) 180.0 estimate D2E/DX2 ! ! D10 D(2,1,8,9) -89.1878 estimate D2E/DX2 ! ! D11 D(2,1,8,13) 89.1878 estimate D2E/DX2 ! ! D12 D(19,1,8,9) 30.8122 estimate D2E/DX2 ! ! D13 D(19,1,8,13) -150.8122 estimate D2E/DX2 ! ! D14 D(20,1,8,9) 150.8122 estimate D2E/DX2 ! ! D15 D(20,1,8,13) -30.8122 estimate D2E/DX2 ! ! D16 D(1,2,3,4) 180.0 estimate D2E/DX2 ! ! D17 D(1,2,3,5) 0.0 estimate D2E/DX2 ! ! D18 D(6,2,3,4) 60.0 estimate D2E/DX2 ! ! D19 D(6,2,3,5) -120.0 estimate D2E/DX2 ! ! D20 D(7,2,3,4) -60.0 estimate D2E/DX2 ! ! D21 D(7,2,3,5) 120.0 estimate D2E/DX2 ! ! D22 D(1,8,9,10) 180.0 estimate D2E/DX2 ! ! D23 D(1,8,9,18) -3.7434 estimate D2E/DX2 ! ! D24 D(13,8,9,10) 1.6242 estimate D2E/DX2 ! ! D25 D(13,8,9,18) 177.8808 estimate D2E/DX2 ! ! D26 D(1,8,13,12) 180.0 estimate D2E/DX2 ! ! D27 D(1,8,13,14) 3.7434 estimate D2E/DX2 ! ! D28 D(9,8,13,12) -1.6242 estimate D2E/DX2 ! ! D29 D(9,8,13,14) -177.8808 estimate D2E/DX2 ! ! D30 D(8,9,10,11) 0.0 estimate D2E/DX2 ! ! D31 D(8,9,10,17) 176.2549 estimate D2E/DX2 ! ! D32 D(18,9,10,11) -176.2549 estimate D2E/DX2 ! ! D33 D(18,9,10,17) 0.0 estimate D2E/DX2 ! ! D34 D(9,10,11,12) -1.6242 estimate D2E/DX2 ! ! D35 D(9,10,11,16) 180.0 estimate D2E/DX2 ! ! D36 D(17,10,11,12) -177.8808 estimate D2E/DX2 ! ! D37 D(17,10,11,16) 3.7434 estimate D2E/DX2 ! ! D38 D(10,11,12,13) 1.6242 estimate D2E/DX2 ! ! D39 D(10,11,12,15) 177.8808 estimate D2E/DX2 ! ! D40 D(16,11,12,13) -180.0 estimate D2E/DX2 ! ! D41 D(16,11,12,15) -3.7434 estimate D2E/DX2 ! ! D42 D(11,12,13,8) 0.0 estimate D2E/DX2 ! ! D43 D(11,12,13,14) 176.2549 estimate D2E/DX2 ! ! D44 D(15,12,13,8) -176.2549 estimate D2E/DX2 ! ! D45 D(15,12,13,14) 0.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 108 maximum allowed number of steps= 120. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.540000 3 5 0 1.480210 0.000000 2.063333 4 1 0 1.684867 -0.000000 3.164476 5 1 0 2.331499 0.000000 1.335524 6 1 0 -0.513831 0.889981 1.903333 7 1 0 -0.513831 -0.889981 1.903333 8 6 0 -1.451926 0.000000 -0.513333 9 6 0 -2.129271 -1.233529 -0.734262 10 6 0 -3.472303 -1.233529 -1.209095 11 6 0 -4.137989 0.000000 -1.463000 12 6 0 -3.472303 1.233529 -1.209095 13 6 0 -2.129271 1.233529 -0.734262 14 1 0 -1.599321 2.177402 -0.598188 15 1 0 -3.970014 2.177402 -1.436354 16 1 0 -5.165651 -0.000000 -1.826333 17 1 0 -3.970014 -2.177402 -1.436354 18 1 0 -1.599321 -2.177402 -0.598188 19 1 0 0.513831 -0.889981 -0.363333 20 1 0 0.513831 0.889981 -0.363333 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.540000 0.000000 3 B 2.539363 1.570000 0.000000 4 H 3.585064 2.340449 1.120000 0.000000 5 H 2.686915 2.340449 1.120000 1.939897 0.000000 6 H 2.163046 1.090000 2.189490 2.686414 3.034861 7 H 2.163046 1.090000 2.189490 2.686414 3.034861 8 C 1.540000 2.514809 3.903413 4.833814 4.211007 9 C 2.567982 3.350770 4.730379 5.591905 5.069919 10 C 3.878194 4.597391 6.062818 6.873581 6.456067 11 C 4.389000 5.112823 6.633188 7.437687 7.048831 12 C 3.878194 4.597391 6.062818 6.873581 6.456067 13 C 2.567982 3.350770 4.730379 5.591905 5.069919 14 H 2.767081 3.445396 4.616090 5.448358 4.892000 15 H 4.750285 5.418559 6.833289 7.608311 7.220350 16 H 5.479000 6.165724 7.700453 8.475717 8.136621 17 H 4.750285 5.418559 6.833289 7.608311 7.220350 18 H 2.767081 3.445396 4.616090 5.448358 4.892000 19 H 1.090000 2.163046 2.759469 3.822150 2.642367 20 H 1.090000 2.163046 2.759469 3.822150 2.642367 6 7 8 9 10 6 H 0.000000 7 H 1.779963 0.000000 8 C 2.740870 2.740870 0.000000 9 C 3.751780 3.112006 1.424500 0.000000 10 C 4.790518 4.307876 2.467306 1.424500 0.000000 11 C 5.025812 5.025812 2.849000 2.467306 1.424500 12 C 4.307876 4.790518 2.467306 2.848785 2.467058 13 C 3.112006 3.751780 1.424500 2.467058 2.848785 14 H 3.015518 4.104234 2.184034 3.454536 3.939000 15 H 4.975557 5.701540 3.454536 3.939000 3.454536 16 H 6.028425 6.028425 3.939000 3.454536 2.184034 17 H 5.701540 4.975557 3.454536 2.184528 1.090990 18 H 4.104234 3.015518 2.184034 1.090990 2.184528 19 H 3.059760 2.488748 2.163046 2.691022 4.089327 20 H 2.488748 3.059760 2.163046 3.410700 4.594983 11 12 13 14 15 11 C 0.000000 12 C 1.424500 0.000000 13 C 2.467306 1.424500 0.000000 14 H 3.454536 2.184528 1.090990 0.000000 15 H 2.184034 1.090990 2.184528 2.514500 0.000000 16 H 1.090000 2.184034 3.454536 4.355242 2.514500 17 H 2.184034 3.454536 3.939000 5.028621 4.354804 18 H 3.454536 3.939000 3.454536 4.354804 5.028621 19 H 4.862177 4.594983 3.410700 3.732212 5.537606 20 H 4.862177 4.089327 2.691022 2.485562 4.786825 16 17 18 19 20 16 H 0.000000 17 H 2.514500 0.000000 18 H 4.355242 2.514500 0.000000 19 H 5.932027 4.786825 2.485562 0.000000 20 H 5.932027 5.537606 3.732212 1.779963 0.000000 Stoichiometry C8H11B Framework group CS[SG(C4H3B),X(C4H8)] Deg. of freedom 31 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.344924 1.628891 0.000000 2 6 0 -1.107002 2.142224 -0.000000 3 5 0 -1.107002 3.712224 -0.000000 4 1 0 -2.076951 4.272224 -0.000000 5 1 0 -0.137054 4.272224 -0.000000 6 1 0 -1.620833 1.778891 -0.889981 7 1 0 -1.620833 1.778891 0.889981 8 6 0 0.344924 0.088891 0.000000 9 6 0 0.327436 -0.623359 1.233529 10 6 0 0.327436 -2.047859 1.233529 11 6 0 0.344924 -2.760109 0.000000 12 6 0 0.327436 -2.047859 -1.233529 13 6 0 0.327436 -0.623359 -1.233529 14 1 0 0.375793 -0.078359 -2.177402 15 1 0 0.375793 -2.592859 -2.177402 16 1 0 0.344924 -3.850109 0.000000 17 1 0 0.375793 -2.592859 2.177402 18 1 0 0.375793 -0.078359 2.177402 19 1 0 0.858755 1.992224 0.889981 20 1 0 0.858755 1.992224 -0.889981 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2642466 0.8879373 0.7880173 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 202 symmetry adapted cartesian basis functions of A' symmetry. There are 125 symmetry adapted cartesian basis functions of A" symmetry. There are 188 symmetry adapted basis functions of A' symmetry. There are 121 symmetry adapted basis functions of A" symmetry. 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 385.7826820228 Hartrees. NAtoms= 20 NActive= 20 NUniq= 14 SFac= 2.04D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 309 RedAO= T EigKep= 2.58D-06 NBF= 188 121 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 188 121 ExpMin= 3.15D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess 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') (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") (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') (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') (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') (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") (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") (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') (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') (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') (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') (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") (A') (A') The electronic state of the initial guess is 1-A'. 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(RB3LYP) = -336.389641378 A.U. after 12 cycles NFock= 12 Conv=0.65D-08 -V/T= 2.0056 ********************************************************************** 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") (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") (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") (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") (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") (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") (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") (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') (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') (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') (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') (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") (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -10.18794 -10.18319 -10.18317 -10.18014 -10.18004 Alpha occ. eigenvalues -- -10.18002 -10.17440 -10.15293 -6.73441 -0.84752 Alpha occ. eigenvalues -- -0.78637 -0.74094 -0.72289 -0.63527 -0.60558 Alpha occ. eigenvalues -- -0.57744 -0.51204 -0.50035 -0.47237 -0.46085 Alpha occ. eigenvalues -- -0.43055 -0.42084 -0.41591 -0.39997 -0.36685 Alpha occ. eigenvalues -- -0.36518 -0.34854 -0.34369 -0.33549 -0.31036 Alpha occ. eigenvalues -- -0.25306 -0.24197 Alpha virt. eigenvalues -- -0.06237 -0.02145 -0.01736 -0.00128 0.01415 Alpha virt. eigenvalues -- 0.01883 0.02239 0.03043 0.03950 0.04572 Alpha virt. eigenvalues -- 0.04994 0.05719 0.06400 0.07117 0.07251 Alpha virt. eigenvalues -- 0.07957 0.09118 0.09220 0.10765 0.10961 Alpha virt. eigenvalues -- 0.11437 0.11761 0.13098 0.13740 0.14103 Alpha virt. eigenvalues -- 0.14329 0.15562 0.15831 0.16268 0.17659 Alpha virt. eigenvalues -- 0.17723 0.18146 0.18516 0.18813 0.19995 Alpha virt. eigenvalues -- 0.20073 0.20271 0.21116 0.21706 0.22040 Alpha virt. eigenvalues -- 0.22260 0.23127 0.23186 0.23511 0.24219 Alpha virt. eigenvalues -- 0.24573 0.25111 0.25631 0.26089 0.27673 Alpha virt. eigenvalues -- 0.28166 0.29040 0.29864 0.31146 0.32219 Alpha virt. eigenvalues -- 0.32901 0.33533 0.35563 0.38515 0.39059 Alpha virt. eigenvalues -- 0.40347 0.41883 0.43762 0.44837 0.45925 Alpha virt. eigenvalues -- 0.48039 0.48056 0.50136 0.50350 0.51357 Alpha virt. eigenvalues -- 0.51728 0.52342 0.53640 0.54372 0.54685 Alpha virt. eigenvalues -- 0.55424 0.55572 0.56714 0.56718 0.59300 Alpha virt. eigenvalues -- 0.61488 0.61633 0.63262 0.63673 0.63718 Alpha virt. eigenvalues -- 0.63964 0.64720 0.65319 0.65698 0.67200 Alpha virt. eigenvalues -- 0.68106 0.68747 0.69550 0.69998 0.72443 Alpha virt. eigenvalues -- 0.73873 0.75197 0.75353 0.77216 0.77280 Alpha virt. eigenvalues -- 0.78354 0.78723 0.79629 0.80665 0.80976 Alpha virt. eigenvalues -- 0.82299 0.82586 0.83413 0.84339 0.87051 Alpha virt. eigenvalues -- 0.87100 0.87668 0.89568 0.93073 0.93230 Alpha virt. eigenvalues -- 0.95104 0.99715 1.01138 1.04759 1.07273 Alpha virt. eigenvalues -- 1.10359 1.11566 1.14269 1.14303 1.16917 Alpha virt. eigenvalues -- 1.19275 1.19932 1.22847 1.24271 1.27307 Alpha virt. eigenvalues -- 1.28830 1.30026 1.31051 1.31069 1.32846 Alpha virt. eigenvalues -- 1.33417 1.35215 1.35427 1.40006 1.41022 Alpha virt. eigenvalues -- 1.44804 1.48045 1.51306 1.51446 1.52243 Alpha virt. eigenvalues -- 1.54519 1.57502 1.60171 1.60636 1.61972 Alpha virt. eigenvalues -- 1.63177 1.68309 1.70514 1.74167 1.75956 Alpha virt. eigenvalues -- 1.76483 1.77373 1.82743 1.84824 1.85601 Alpha virt. eigenvalues -- 1.91053 1.92195 1.95211 1.97165 1.99063 Alpha virt. eigenvalues -- 1.99652 2.00539 2.06493 2.07051 2.15398 Alpha virt. eigenvalues -- 2.16301 2.18004 2.21810 2.22734 2.23659 Alpha virt. eigenvalues -- 2.25704 2.27749 2.30016 2.30684 2.34629 Alpha virt. eigenvalues -- 2.37503 2.38473 2.45003 2.47493 2.50610 Alpha virt. eigenvalues -- 2.57278 2.61304 2.62534 2.62861 2.65081 Alpha virt. eigenvalues -- 2.69133 2.71464 2.73763 2.74504 2.75366 Alpha virt. eigenvalues -- 2.78597 2.78621 2.82049 2.82981 2.83643 Alpha virt. eigenvalues -- 2.87215 2.88064 2.90786 2.91598 2.91971 Alpha virt. eigenvalues -- 2.96827 3.01397 3.02158 3.08580 3.10885 Alpha virt. eigenvalues -- 3.12830 3.15282 3.17827 3.19433 3.21389 Alpha virt. eigenvalues -- 3.25566 3.26729 3.30245 3.30932 3.31897 Alpha virt. eigenvalues -- 3.32977 3.33775 3.34476 3.37435 3.37846 Alpha virt. eigenvalues -- 3.40894 3.41540 3.45331 3.51016 3.51924 Alpha virt. eigenvalues -- 3.52260 3.54158 3.54906 3.55083 3.57262 Alpha virt. eigenvalues -- 3.58642 3.60665 3.61096 3.64691 3.66111 Alpha virt. eigenvalues -- 3.67756 3.69586 3.70411 3.72209 3.73985 Alpha virt. eigenvalues -- 3.75051 3.75180 3.78314 3.80743 3.87095 Alpha virt. eigenvalues -- 3.87561 3.91254 3.92228 3.95797 3.96796 Alpha virt. eigenvalues -- 4.05700 4.09104 4.14952 4.24324 4.24633 Alpha virt. eigenvalues -- 4.32724 4.43887 4.47626 4.51911 4.59822 Alpha virt. eigenvalues -- 4.74941 4.80969 5.16904 14.71072 23.66976 Alpha virt. eigenvalues -- 23.85802 23.92064 23.97908 24.01280 24.03669 Alpha virt. eigenvalues -- 24.03964 24.14213 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 6.633990 -0.236642 -0.020395 0.027629 0.029991 0.003987 2 C -0.236642 5.536064 0.259759 -0.082348 -0.089028 0.372039 3 B -0.020395 0.259759 3.726730 0.463820 0.466525 -0.017590 4 H 0.027629 -0.082348 0.463820 0.650880 -0.019851 -0.001326 5 H 0.029991 -0.089028 0.466525 -0.019851 0.649471 0.004504 6 H 0.003987 0.372039 -0.017590 -0.001326 0.004504 0.558794 7 H 0.003987 0.372039 -0.017590 -0.001326 0.004504 -0.011459 8 C -1.241911 0.328387 0.007001 -0.007206 -0.023124 -0.061556 9 C 0.378404 -0.014956 0.004021 -0.000115 0.002582 0.021565 10 C -0.361836 0.032603 -0.003404 -0.000384 0.000115 -0.004601 11 C 0.121843 -0.005135 0.001029 0.000057 0.000065 0.002235 12 C -0.361836 0.032603 -0.003404 -0.000384 0.000115 -0.005747 13 C 0.378404 -0.014956 0.004021 -0.000115 0.002582 0.003972 14 H 0.015745 -0.005386 0.000295 0.000010 0.000002 0.000490 15 H 0.002122 0.000097 0.000041 0.000000 -0.000000 0.000029 16 H 0.001543 -0.000341 -0.000009 -0.000000 0.000000 -0.000000 17 H 0.002122 0.000097 0.000041 0.000000 -0.000000 0.000000 18 H 0.015745 -0.005386 0.000295 0.000010 0.000002 0.000182 19 H 0.488320 -0.054788 -0.001578 0.000014 0.000427 0.007640 20 H 0.488320 -0.054788 -0.001578 0.000014 0.000427 -0.004592 7 8 9 10 11 12 1 C 0.003987 -1.241911 0.378404 -0.361836 0.121843 -0.361836 2 C 0.372039 0.328387 -0.014956 0.032603 -0.005135 0.032603 3 B -0.017590 0.007001 0.004021 -0.003404 0.001029 -0.003404 4 H -0.001326 -0.007206 -0.000115 -0.000384 0.000057 -0.000384 5 H 0.004504 -0.023124 0.002582 0.000115 0.000065 0.000115 6 H -0.011459 -0.061556 0.021565 -0.004601 0.002235 -0.005747 7 H 0.558794 -0.061556 0.003972 -0.005747 0.002235 -0.004601 8 C -0.061556 6.330822 -0.228420 0.565919 -0.417186 0.565919 9 C 0.003972 -0.228420 5.840598 -0.074976 0.223201 -0.465451 10 C -0.005747 0.565919 -0.074976 5.555564 0.238268 0.455926 11 C 0.002235 -0.417186 0.223201 0.238268 5.060923 0.238268 12 C -0.004601 0.565919 -0.465451 0.455926 0.238268 5.555564 13 C 0.021565 -0.228420 0.177997 -0.465451 0.223201 -0.074976 14 H 0.000182 -0.051108 0.037203 -0.011545 0.023064 -0.064788 15 H 0.000000 0.020595 -0.008926 0.022065 -0.059095 0.411507 16 H -0.000000 -0.004336 0.030939 -0.076405 0.427964 -0.076405 17 H 0.000029 0.020595 -0.056648 0.411507 -0.059095 0.022065 18 H 0.000490 -0.051108 0.386984 -0.064788 0.023064 -0.011545 19 H -0.004592 -0.116575 0.008404 0.000571 0.001021 -0.005096 20 H 0.007640 -0.116575 0.012889 -0.005096 0.001021 0.000571 13 14 15 16 17 18 1 C 0.378404 0.015745 0.002122 0.001543 0.002122 0.015745 2 C -0.014956 -0.005386 0.000097 -0.000341 0.000097 -0.005386 3 B 0.004021 0.000295 0.000041 -0.000009 0.000041 0.000295 4 H -0.000115 0.000010 0.000000 -0.000000 0.000000 0.000010 5 H 0.002582 0.000002 -0.000000 0.000000 -0.000000 0.000002 6 H 0.003972 0.000490 0.000029 -0.000000 0.000000 0.000182 7 H 0.021565 0.000182 0.000000 -0.000000 0.000029 0.000490 8 C -0.228420 -0.051108 0.020595 -0.004336 0.020595 -0.051108 9 C 0.177997 0.037203 -0.008926 0.030939 -0.056648 0.386984 10 C -0.465451 -0.011545 0.022065 -0.076405 0.411507 -0.064788 11 C 0.223201 0.023064 -0.059095 0.427964 -0.059095 0.023064 12 C -0.074976 -0.064788 0.411507 -0.076405 0.022065 -0.011545 13 C 5.840598 0.386984 -0.056648 0.030939 -0.008926 0.037203 14 H 0.386984 0.586827 -0.005110 -0.000398 0.000092 -0.000380 15 H -0.056648 -0.005110 0.589217 -0.004853 -0.000374 0.000092 16 H 0.030939 -0.000398 -0.004853 0.588997 -0.004853 -0.000398 17 H -0.008926 0.000092 -0.000374 -0.004853 0.589217 -0.005110 18 H 0.037203 -0.000380 0.000092 -0.000398 -0.005110 0.586827 19 H 0.012889 -0.000019 0.000023 -0.000004 -0.000026 0.003064 20 H 0.008404 0.003064 -0.000026 -0.000004 0.000023 -0.000019 19 20 1 C 0.488320 0.488320 2 C -0.054788 -0.054788 3 B -0.001578 -0.001578 4 H 0.000014 0.000014 5 H 0.000427 0.000427 6 H 0.007640 -0.004592 7 H -0.004592 0.007640 8 C -0.116575 -0.116575 9 C 0.008404 0.012889 10 C 0.000571 -0.005096 11 C 0.001021 0.001021 12 C -0.005096 0.000571 13 C 0.012889 0.008404 14 H -0.000019 0.003064 15 H 0.000023 -0.000026 16 H -0.000004 -0.000004 17 H -0.000026 0.000023 18 H 0.003064 -0.000019 19 H 0.583232 -0.032877 20 H -0.032877 0.583232 Mulliken charges: 1 1 C -0.369529 2 C -0.369934 3 B 0.131969 4 H -0.029380 5 H -0.029310 6 H 0.131434 7 H 0.131434 8 C 0.769844 9 C -0.279266 10 C -0.208306 11 C -0.046948 12 C -0.208306 13 C -0.279266 14 H 0.084775 15 H 0.089246 16 H 0.087627 17 H 0.089246 18 H 0.084775 19 H 0.109948 20 H 0.109948 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.149633 2 C -0.107066 3 B 0.073278 8 C 0.769844 9 C -0.194491 10 C -0.119060 11 C 0.040679 12 C -0.119060 13 C -0.194491 Electronic spatial extent (au): = 1484.5621 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0420 Y= 0.1235 Z= -0.0000 Tot= 0.1305 Quadrupole moment (field-independent basis, Debye-Ang): XX= -61.0420 YY= -56.3878 ZZ= -50.5618 XY= 0.4298 XZ= -0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.0448 YY= -0.3906 ZZ= 5.4354 XY= 0.4298 XZ= -0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 2.3595 YYY= -51.0106 ZZZ= -0.0000 XYY= 7.9773 XXY= -1.8266 XXZ= 0.0000 XZZ= 1.6601 YZZ= -3.5353 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -249.1425 YYYY= -1743.7016 ZZZZ= -324.2359 XXXY= 196.4332 XXXZ= -0.0000 YYYX= 200.6442 YYYZ= 0.0000 ZZZX= -0.0000 ZZZY= 0.0000 XXYY= -353.8454 XXZZ= -101.0936 YYZZ= -303.0062 XXYZ= -0.0000 YYXZ= -0.0000 ZZXY= 51.3514 N-N= 3.857826820228D+02 E-N=-1.550314562780D+03 KE= 3.345069209640D+02 Symmetry A' KE= 2.502959568742D+02 Symmetry A" KE= 8.421096408978D+01 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.033022250 0.000000000 -0.001203837 2 6 0.028237822 -0.000000000 -0.012621041 3 5 -0.042399298 0.000000000 -0.004390553 4 1 0.008781493 0.000000000 0.039779057 5 1 0.031497803 -0.000000000 -0.025277812 6 1 -0.005319528 -0.000305686 0.005839189 7 1 -0.005319528 0.000305686 0.005839189 8 6 -0.002888037 -0.000000000 -0.005878372 9 6 -0.015602954 0.022063098 -0.009435636 10 6 0.012288084 0.020111098 0.000858964 11 6 0.019549904 -0.000000000 0.012223200 12 6 0.012288084 -0.020111098 0.000858964 13 6 -0.015602954 -0.022063098 -0.009435635 14 1 -0.002549729 -0.004176803 0.000593711 15 1 0.001664149 -0.004493610 0.002711116 16 1 0.004953750 -0.000000000 0.000536400 17 1 0.001664149 0.004493610 0.002711116 18 1 -0.002549729 0.004176803 0.000593711 19 1 0.002164384 0.000951009 -0.002150865 20 1 0.002164384 -0.000951009 -0.002150865 ------------------------------------------------------------------- Cartesian Forces: Max 0.042399298 RMS 0.013392158 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.040713635 RMS 0.009691102 Search for a local minimum. Step number 1 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00237 0.00237 0.00369 0.00369 0.01155 Eigenvalues --- 0.01765 0.01765 0.01765 0.01766 0.01772 Eigenvalues --- 0.01772 0.01773 0.01774 0.04356 0.04393 Eigenvalues --- 0.05410 0.05432 0.08669 0.08716 0.12376 Eigenvalues --- 0.12395 0.15952 0.15959 0.15973 0.15980 Eigenvalues --- 0.15995 0.16000 0.16000 0.21983 0.21983 Eigenvalues --- 0.21999 0.22002 0.23481 0.24990 0.26018 Eigenvalues --- 0.28519 0.28519 0.31564 0.31564 0.34698 Eigenvalues --- 0.34698 0.34698 0.34698 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.38394 0.38583 Eigenvalues --- 0.41787 0.41790 0.41790 0.41790 RFO step: Lambda=-2.66102795D-02 EMin= 2.36824211D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04786620 RMS(Int)= 0.00071979 Iteration 2 RMS(Cart)= 0.00110950 RMS(Int)= 0.00031000 Iteration 3 RMS(Cart)= 0.00000095 RMS(Int)= 0.00031000 ClnCor: largest displacement from symmetrization is 6.20D-09 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91018 0.00917 0.00000 0.02940 0.02940 2.93958 R2 2.91018 -0.01124 0.00000 -0.03604 -0.03604 2.87414 R3 2.05980 0.00096 0.00000 0.00256 0.00256 2.06237 R4 2.05980 0.00096 0.00000 0.00256 0.00256 2.06237 R5 2.96687 0.00137 0.00000 0.00478 0.00478 2.97165 R6 2.05980 0.00420 0.00000 0.01122 0.01122 2.07102 R7 2.05980 0.00420 0.00000 0.01122 0.01122 2.07102 R8 2.11649 0.04071 0.00000 0.11896 0.11896 2.23545 R9 2.11649 0.04037 0.00000 0.11795 0.11795 2.23444 R10 2.69191 -0.02549 0.00000 -0.05721 -0.05722 2.63470 R11 2.69191 -0.02549 0.00000 -0.05721 -0.05722 2.63470 R12 2.69191 -0.02802 0.00000 -0.06304 -0.06304 2.62887 R13 2.06167 -0.00478 0.00000 -0.01279 -0.01279 2.04888 R14 2.69191 -0.02940 0.00000 -0.06628 -0.06627 2.62564 R15 2.06167 -0.00521 0.00000 -0.01395 -0.01395 2.04772 R16 2.69191 -0.02940 0.00000 -0.06628 -0.06627 2.62564 R17 2.05980 -0.00485 0.00000 -0.01294 -0.01294 2.04686 R18 2.69191 -0.02802 0.00000 -0.06304 -0.06304 2.62887 R19 2.06167 -0.00521 0.00000 -0.01395 -0.01395 2.04772 R20 2.06167 -0.00478 0.00000 -0.01279 -0.01279 2.04888 A1 1.91063 0.01320 0.00000 0.06142 0.06108 1.97172 A2 1.91063 -0.00261 0.00000 -0.00495 -0.00514 1.90549 A3 1.91063 -0.00261 0.00000 -0.00495 -0.00514 1.90549 A4 1.91063 -0.00390 0.00000 -0.01239 -0.01284 1.89779 A5 1.91063 -0.00390 0.00000 -0.01239 -0.01284 1.89779 A6 1.91063 -0.00017 0.00000 -0.02672 -0.02703 1.88360 A7 1.91063 0.01862 0.00000 0.08954 0.08846 1.99909 A8 1.91063 -0.00261 0.00000 0.00185 0.00150 1.91213 A9 1.91063 -0.00261 0.00000 0.00185 0.00150 1.91213 A10 1.91063 -0.00584 0.00000 -0.01986 -0.02136 1.88928 A11 1.91063 -0.00584 0.00000 -0.01986 -0.02136 1.88928 A12 1.91063 -0.00173 0.00000 -0.05353 -0.05418 1.85645 A13 2.09440 0.00104 0.00000 0.00558 0.00558 2.09997 A14 2.09440 0.00081 0.00000 0.00433 0.00433 2.09872 A15 2.09440 -0.00185 0.00000 -0.00991 -0.00991 2.08449 A16 2.09440 0.00325 0.00000 0.01172 0.01169 2.10609 A17 2.09440 0.00325 0.00000 0.01172 0.01169 2.10609 A18 2.09405 -0.00650 0.00000 -0.02357 -0.02354 2.07051 A19 2.09440 0.00329 0.00000 0.01342 0.01328 2.10768 A20 2.09307 -0.00179 0.00000 -0.00673 -0.00693 2.08614 A21 2.09387 -0.00141 0.00000 -0.00470 -0.00490 2.08897 A22 2.09440 0.00066 0.00000 0.00218 0.00208 2.09648 A23 2.09387 -0.00020 0.00000 0.00028 0.00012 2.09399 A24 2.09307 -0.00038 0.00000 -0.00069 -0.00086 2.09221 A25 2.09405 -0.00136 0.00000 -0.00656 -0.00654 2.08751 A26 2.09440 0.00069 0.00000 0.00346 0.00340 2.09780 A27 2.09440 0.00069 0.00000 0.00346 0.00340 2.09780 A28 2.09440 0.00066 0.00000 0.00218 0.00208 2.09648 A29 2.09307 -0.00038 0.00000 -0.00069 -0.00086 2.09221 A30 2.09387 -0.00020 0.00000 0.00028 0.00012 2.09399 A31 2.09440 0.00329 0.00000 0.01342 0.01328 2.10768 A32 2.09307 -0.00179 0.00000 -0.00673 -0.00693 2.08614 A33 2.09387 -0.00141 0.00000 -0.00470 -0.00490 2.08897 D1 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D2 -1.04720 0.00265 0.00000 0.03164 0.03203 -1.01517 D3 1.04720 -0.00265 0.00000 -0.03164 -0.03203 1.01517 D4 1.04720 -0.00171 0.00000 -0.01940 -0.01947 1.02772 D5 3.14159 0.00095 0.00000 0.01225 0.01256 -3.12904 D6 -1.04720 -0.00436 0.00000 -0.05104 -0.05150 -1.09870 D7 -1.04720 0.00171 0.00000 0.01940 0.01947 -1.02772 D8 1.04720 0.00436 0.00000 0.05104 0.05150 1.09870 D9 3.14159 -0.00095 0.00000 -0.01225 -0.01256 3.12904 D10 -1.55662 0.00015 0.00000 0.00302 0.00308 -1.55354 D11 1.55662 -0.00015 0.00000 -0.00302 -0.00308 1.55354 D12 0.53778 0.00264 0.00000 0.02697 0.02691 0.56469 D13 -2.63217 0.00234 0.00000 0.02093 0.02076 -2.61141 D14 2.63217 -0.00234 0.00000 -0.02093 -0.02076 2.61141 D15 -0.53778 -0.00264 0.00000 -0.02697 -0.02691 -0.56469 D16 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D17 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D18 1.04720 -0.00464 0.00000 -0.04494 -0.04446 1.00274 D19 -2.09440 -0.00464 0.00000 -0.04494 -0.04446 -2.13885 D20 -1.04720 0.00464 0.00000 0.04494 0.04446 -1.00274 D21 2.09440 0.00464 0.00000 0.04494 0.04446 2.13885 D22 3.14159 -0.00128 0.00000 -0.02971 -0.02968 3.11192 D23 -0.06533 0.00029 0.00000 0.00526 0.00532 -0.06001 D24 0.02835 -0.00114 0.00000 -0.02424 -0.02421 0.00414 D25 3.10460 0.00042 0.00000 0.01073 0.01079 3.11539 D26 -3.14159 0.00128 0.00000 0.02971 0.02968 -3.11192 D27 0.06533 -0.00029 0.00000 -0.00526 -0.00532 0.06001 D28 -0.02835 0.00114 0.00000 0.02424 0.02421 -0.00414 D29 -3.10460 -0.00042 0.00000 -0.01073 -0.01079 -3.11539 D30 0.00000 0.00009 0.00000 0.00233 0.00247 0.00247 D31 3.07623 0.00148 0.00000 0.03364 0.03375 3.10998 D32 -3.07623 -0.00146 0.00000 -0.03258 -0.03251 -3.10873 D33 -0.00000 -0.00007 0.00000 -0.00127 -0.00123 -0.00123 D34 -0.02835 0.00084 0.00000 0.01916 0.01923 -0.00912 D35 3.14159 0.00019 0.00000 0.00422 0.00419 -3.13740 D36 -3.10460 -0.00056 0.00000 -0.01217 -0.01205 -3.11666 D37 0.06533 -0.00121 0.00000 -0.02712 -0.02709 0.03824 D38 0.02835 -0.00084 0.00000 -0.01916 -0.01923 0.00912 D39 3.10460 0.00056 0.00000 0.01217 0.01205 3.11666 D40 -3.14159 -0.00019 0.00000 -0.00422 -0.00419 3.13740 D41 -0.06533 0.00121 0.00000 0.02712 0.02709 -0.03824 D42 -0.00000 -0.00009 0.00000 -0.00233 -0.00247 -0.00247 D43 3.07623 0.00146 0.00000 0.03258 0.03251 3.10873 D44 -3.07623 -0.00148 0.00000 -0.03364 -0.03375 -3.10998 D45 0.00000 0.00007 0.00000 0.00127 0.00123 0.00123 Item Value Threshold Converged? Maximum Force 0.040714 0.000450 NO RMS Force 0.009691 0.000300 NO Maximum Displacement 0.215036 0.001800 NO RMS Displacement 0.047587 0.001200 NO Predicted change in Energy=-1.466553D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.042523 -0.000000 -0.025944 2 6 0 0.034956 0.000000 1.527682 3 5 0 1.496202 0.000000 2.108727 4 1 0 1.673812 0.000000 3.278268 5 1 0 2.427099 -0.000000 1.379661 6 1 0 -0.490827 0.877360 1.921216 7 1 0 -0.490827 -0.877360 1.921216 8 6 0 -1.470671 -0.000000 -0.549025 9 6 0 -2.145587 -1.199020 -0.774189 10 6 0 -3.463651 -1.200883 -1.219134 11 6 0 -4.124011 0.000000 -1.447872 12 6 0 -3.463651 1.200883 -1.219134 13 6 0 -2.145587 1.199020 -0.774189 14 1 0 -1.627073 2.139812 -0.627256 15 1 0 -3.966586 2.139851 -1.418136 16 1 0 -5.151513 0.000000 -1.790596 17 1 0 -3.966586 -2.139851 -1.418136 18 1 0 -1.627073 -2.139812 -0.627256 19 1 0 0.471646 -0.882493 -0.410518 20 1 0 0.471646 0.882493 -0.410518 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.555557 0.000000 3 B 2.631444 1.572531 0.000000 4 H 3.723389 2.397999 1.182951 0.000000 5 H 2.841612 2.396719 1.182416 2.042584 0.000000 6 H 2.182240 1.095937 2.180185 2.701299 3.094728 7 H 2.182240 1.095937 2.180185 2.701299 3.094728 8 C 1.520928 2.565078 3.983213 4.953378 4.348845 9 C 2.533850 3.389842 4.797028 5.696303 5.194822 10 C 3.817059 4.607317 6.092366 6.932696 6.549565 11 C 4.322086 5.113798 6.651030 7.480050 7.135264 12 C 3.817059 4.607317 6.092366 6.932696 6.549565 13 C 2.533850 3.389842 4.797028 5.696303 5.194822 14 H 2.729683 3.461920 4.671107 5.543262 5.004281 15 H 4.681392 5.410097 6.845421 7.645212 7.299716 16 H 5.405162 6.157144 7.706934 8.501673 8.214980 17 H 4.681392 5.410097 6.845421 7.645212 7.299716 18 H 2.729683 3.461920 4.671107 5.543262 5.004281 19 H 1.091357 2.173962 2.859214 3.978837 2.794161 20 H 1.091357 2.173962 2.859214 3.978837 2.794161 6 7 8 9 10 6 H 0.000000 7 H 1.754720 0.000000 8 C 2.798562 2.798562 0.000000 9 C 3.783489 3.179136 1.394223 0.000000 10 C 4.797768 4.336375 2.421391 1.391141 0.000000 11 C 5.031952 5.031952 2.801453 2.409494 1.389431 12 C 4.336375 4.797768 2.421391 2.773951 2.401767 13 C 3.179136 3.783489 1.394223 2.398039 2.773951 14 H 3.062605 4.109634 2.146946 3.382048 3.857925 15 H 4.982575 5.686452 3.400575 3.857300 3.384236 16 H 6.022399 6.022399 3.884597 3.392097 2.148852 17 H 5.686452 4.982575 3.400575 2.148458 1.083608 18 H 4.109634 3.062605 2.146946 1.084222 2.145910 19 H 3.075780 2.522571 2.137890 2.661269 4.030111 20 H 2.522571 3.075780 2.137890 3.363756 4.525580 11 12 13 14 15 11 C 0.000000 12 C 1.389431 0.000000 13 C 2.409494 1.391141 0.000000 14 H 3.389235 2.145910 1.084222 0.000000 15 H 2.145840 1.083608 2.148458 2.469578 0.000000 16 H 1.083152 2.148852 3.392097 4.284138 2.474215 17 H 2.145840 3.384236 3.857300 4.941087 4.279703 18 H 3.389235 3.857925 3.382048 4.279625 4.941087 19 H 4.793220 4.525580 3.363756 3.685908 5.463310 20 H 4.793220 4.030111 2.661269 2.456104 4.721668 16 17 18 19 20 16 H 0.000000 17 H 2.474215 0.000000 18 H 4.284138 2.469578 0.000000 19 H 5.856903 4.721668 2.456104 0.000000 20 H 5.856903 5.463310 3.685908 1.764985 0.000000 Stoichiometry C8H11B Framework group CS[SG(C4H3B),X(C4H8)] Deg. of freedom 31 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.323928 1.589221 0.000000 2 6 0 -1.123307 2.159545 0.000000 3 5 0 -1.206461 3.729876 0.000000 4 1 0 -2.257761 4.272225 0.000000 5 1 0 -0.217953 4.378688 0.000000 6 1 0 -1.664336 1.787250 -0.877360 7 1 0 -1.664336 1.787250 0.877360 8 6 0 0.362749 0.068788 -0.000000 9 6 0 0.360219 -0.642691 1.199020 10 6 0 0.360219 -2.033831 1.200883 11 6 0 0.365730 -2.732663 -0.000000 12 6 0 0.360219 -2.033831 -1.200883 13 6 0 0.360219 -0.642691 -1.199020 14 1 0 0.386847 -0.104418 -2.139812 15 1 0 0.387907 -2.573996 -2.139851 16 1 0 0.361813 -3.815808 -0.000000 17 1 0 0.387907 -2.573996 2.139851 18 1 0 0.386847 -0.104418 2.139812 19 1 0 0.852753 1.953378 0.882493 20 1 0 0.852753 1.953378 -0.882493 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4194050 0.8821369 0.7897313 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 202 symmetry adapted cartesian basis functions of A' symmetry. There are 125 symmetry adapted cartesian basis functions of A" symmetry. There are 188 symmetry adapted basis functions of A' symmetry. There are 121 symmetry adapted basis functions of A" symmetry. 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 388.9374556355 Hartrees. NAtoms= 20 NActive= 20 NUniq= 14 SFac= 2.04D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 309 RedAO= T EigKep= 2.16D-06 NBF= 188 121 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 188 121 Initial guess from the checkpoint file: "/scratch/webmo-1704971/272969/Gau-5194.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999974 0.000000 -0.000000 -0.007225 Ang= -0.83 deg. Initial guess 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") (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") (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") (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") (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") (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") (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") (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') (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') (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') (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') (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") (A') (A') ExpMin= 3.15D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. 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(RB3LYP) = -336.404072798 A.U. after 11 cycles NFock= 11 Conv=0.63D-08 -V/T= 2.0047 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.011238131 0.000000000 0.003720411 2 6 0.014759786 -0.000000000 -0.009945136 3 5 -0.012104435 0.000000000 -0.002900657 4 1 0.000924555 0.000000000 0.004706084 5 1 0.005488674 -0.000000000 -0.002128710 6 1 -0.002913117 -0.000781427 0.003101564 7 1 -0.002913117 0.000781427 0.003101564 8 6 0.007142424 -0.000000000 0.003942668 9 6 -0.001601204 0.000029561 -0.002063216 10 6 0.000966702 -0.001348182 -0.001495209 11 6 -0.002163818 0.000000000 0.001835783 12 6 0.000966702 0.001348182 -0.001495209 13 6 -0.001601204 -0.000029561 -0.002063216 14 1 0.000026488 0.000603995 0.000754279 15 1 -0.000199543 0.000414024 0.000941132 16 1 -0.000030009 -0.000000000 -0.000856978 17 1 -0.000199543 -0.000414024 0.000941132 18 1 0.000026488 -0.000603995 0.000754279 19 1 0.002331151 0.000378778 -0.000425283 20 1 0.002331151 -0.000378778 -0.000425283 ------------------------------------------------------------------- Cartesian Forces: Max 0.014759786 RMS 0.003700141 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005634321 RMS 0.001490325 Search for a local minimum. Step number 2 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.44D-02 DEPred=-1.47D-02 R= 9.84D-01 TightC=F SS= 1.41D+00 RLast= 3.19D-01 DXNew= 5.0454D-01 9.5613D-01 Trust test= 9.84D-01 RLast= 3.19D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00369 0.00369 0.01143 Eigenvalues --- 0.01763 0.01765 0.01765 0.01765 0.01766 Eigenvalues --- 0.01767 0.01767 0.01780 0.03754 0.03935 Eigenvalues --- 0.05146 0.05286 0.09282 0.09553 0.12793 Eigenvalues --- 0.13010 0.15941 0.15988 0.15990 0.15994 Eigenvalues --- 0.15996 0.15999 0.16008 0.21342 0.22000 Eigenvalues --- 0.22001 0.22071 0.23355 0.24984 0.25868 Eigenvalues --- 0.28086 0.28680 0.30820 0.31578 0.34695 Eigenvalues --- 0.34698 0.34698 0.34721 0.34784 0.34813 Eigenvalues --- 0.34813 0.34813 0.34892 0.38212 0.38500 Eigenvalues --- 0.41748 0.41790 0.41790 0.46186 RFO step: Lambda=-1.41528722D-03 EMin= 2.36824211D-03 Quartic linear search produced a step of 0.10243. Iteration 1 RMS(Cart)= 0.01879744 RMS(Int)= 0.00034173 Iteration 2 RMS(Cart)= 0.00045263 RMS(Int)= 0.00014675 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00014675 ClnCor: largest displacement from symmetrization is 3.49D-09 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93958 -0.00390 0.00301 -0.01731 -0.01430 2.92528 R2 2.87414 -0.00354 -0.00369 -0.01075 -0.01444 2.85969 R3 2.06237 0.00094 0.00026 0.00277 0.00303 2.06540 R4 2.06237 0.00094 0.00026 0.00277 0.00303 2.06540 R5 2.97165 -0.00541 0.00049 -0.02314 -0.02265 2.94900 R6 2.07102 0.00189 0.00115 0.00507 0.00622 2.07724 R7 2.07102 0.00189 0.00115 0.00507 0.00622 2.07724 R8 2.23545 0.00479 0.01219 0.00731 0.01950 2.25495 R9 2.23444 0.00563 0.01208 0.01032 0.02240 2.25684 R10 2.63470 0.00202 -0.00586 0.00967 0.00380 2.63850 R11 2.63470 0.00202 -0.00586 0.00967 0.00380 2.63850 R12 2.62887 0.00033 -0.00646 0.00572 -0.00074 2.62814 R13 2.04888 0.00064 -0.00131 0.00301 0.00170 2.05059 R14 2.62564 0.00158 -0.00679 0.00927 0.00249 2.62813 R15 2.04772 0.00028 -0.00143 0.00197 0.00054 2.04826 R16 2.62564 0.00158 -0.00679 0.00927 0.00249 2.62813 R17 2.04686 0.00030 -0.00133 0.00195 0.00063 2.04749 R18 2.62887 0.00033 -0.00646 0.00572 -0.00074 2.62814 R19 2.04772 0.00028 -0.00143 0.00197 0.00054 2.04826 R20 2.04888 0.00064 -0.00131 0.00301 0.00170 2.05059 A1 1.97172 0.00097 0.00626 0.00500 0.01116 1.98288 A2 1.90549 -0.00061 -0.00053 -0.00501 -0.00569 1.89980 A3 1.90549 -0.00061 -0.00053 -0.00501 -0.00569 1.89980 A4 1.89779 0.00056 -0.00132 0.01185 0.01049 1.90828 A5 1.89779 0.00056 -0.00132 0.01185 0.01049 1.90828 A6 1.88360 -0.00096 -0.00277 -0.01984 -0.02274 1.86086 A7 1.99909 0.00476 0.00906 0.02693 0.03543 2.03452 A8 1.91213 -0.00005 0.00015 0.00749 0.00742 1.91955 A9 1.91213 -0.00005 0.00015 0.00749 0.00742 1.91955 A10 1.88928 -0.00166 -0.00219 -0.00270 -0.00551 1.88376 A11 1.88928 -0.00166 -0.00219 -0.00270 -0.00551 1.88376 A12 1.85645 -0.00183 -0.00555 -0.04202 -0.04769 1.80876 A13 2.09997 -0.00096 0.00057 -0.00703 -0.00646 2.09351 A14 2.09872 0.00239 0.00044 0.01593 0.01638 2.11510 A15 2.08449 -0.00143 -0.00101 -0.00890 -0.00991 2.07458 A16 2.10609 0.00079 0.00120 0.00278 0.00393 2.11002 A17 2.10609 0.00079 0.00120 0.00278 0.00393 2.11002 A18 2.07051 -0.00157 -0.00241 -0.00525 -0.00761 2.06289 A19 2.10768 0.00096 0.00136 0.00352 0.00478 2.11245 A20 2.08614 -0.00040 -0.00071 -0.00079 -0.00172 2.08442 A21 2.08897 -0.00054 -0.00050 -0.00195 -0.00267 2.08631 A22 2.09648 0.00002 0.00021 -0.00009 0.00000 2.09648 A23 2.09399 -0.00031 0.00001 -0.00165 -0.00189 2.09209 A24 2.09221 0.00032 -0.00009 0.00274 0.00239 2.09461 A25 2.08751 -0.00037 -0.00067 -0.00141 -0.00206 2.08545 A26 2.09780 0.00019 0.00035 0.00082 0.00105 2.09885 A27 2.09780 0.00019 0.00035 0.00082 0.00105 2.09885 A28 2.09648 0.00002 0.00021 -0.00009 0.00000 2.09648 A29 2.09221 0.00032 -0.00009 0.00274 0.00239 2.09461 A30 2.09399 -0.00031 0.00001 -0.00165 -0.00189 2.09209 A31 2.10768 0.00096 0.00136 0.00352 0.00478 2.11245 A32 2.08614 -0.00040 -0.00071 -0.00079 -0.00172 2.08442 A33 2.08897 -0.00054 -0.00050 -0.00195 -0.00267 2.08631 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.01517 0.00113 0.00328 0.02104 0.02450 -0.99067 D3 1.01517 -0.00113 -0.00328 -0.02104 -0.02450 0.99067 D4 1.02772 -0.00093 -0.00199 -0.01484 -0.01680 1.01093 D5 -3.12904 0.00021 0.00129 0.00620 0.00770 -3.12134 D6 -1.09870 -0.00206 -0.00528 -0.03589 -0.04130 -1.14000 D7 -1.02772 0.00093 0.00199 0.01484 0.01680 -1.01093 D8 1.09870 0.00206 0.00528 0.03589 0.04130 1.14000 D9 3.12904 -0.00021 -0.00129 -0.00620 -0.00770 3.12134 D10 -1.55354 -0.00004 0.00032 -0.00529 -0.00499 -1.55853 D11 1.55354 0.00004 -0.00032 0.00529 0.00499 1.55853 D12 0.56469 0.00022 0.00276 -0.00004 0.00274 0.56743 D13 -2.61141 0.00030 0.00213 0.01054 0.01272 -2.59870 D14 2.61141 -0.00030 -0.00213 -0.01054 -0.01272 2.59870 D15 -0.56469 -0.00022 -0.00276 0.00004 -0.00274 -0.56743 D16 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D17 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 D18 1.00274 -0.00193 -0.00455 -0.02604 -0.03046 0.97228 D19 -2.13885 -0.00193 -0.00455 -0.02604 -0.03046 -2.16931 D20 -1.00274 0.00193 0.00455 0.02604 0.03046 -0.97228 D21 2.13885 0.00193 0.00455 0.02604 0.03046 2.16931 D22 3.11192 -0.00021 -0.00304 -0.00567 -0.00872 3.10319 D23 -0.06001 0.00041 0.00054 0.02399 0.02453 -0.03549 D24 0.00414 -0.00034 -0.00248 -0.01619 -0.01865 -0.01451 D25 3.11539 0.00028 0.00111 0.01347 0.01460 3.12999 D26 -3.11192 0.00021 0.00304 0.00567 0.00872 -3.10319 D27 0.06001 -0.00041 -0.00054 -0.02399 -0.02453 0.03549 D28 -0.00414 0.00034 0.00248 0.01619 0.01865 0.01451 D29 -3.11539 -0.00028 -0.00111 -0.01347 -0.01460 -3.12999 D30 0.00247 -0.00003 0.00025 -0.00151 -0.00122 0.00125 D31 3.10998 0.00067 0.00346 0.03267 0.03612 -3.13709 D32 -3.10873 -0.00065 -0.00333 -0.03123 -0.03452 3.13993 D33 -0.00123 0.00005 -0.00013 0.00295 0.00282 0.00159 D34 -0.00912 0.00039 0.00197 0.01942 0.02142 0.01230 D35 -3.13740 -0.00001 0.00043 -0.00140 -0.00095 -3.13835 D36 -3.11666 -0.00029 -0.00123 -0.01464 -0.01589 -3.13254 D37 0.03824 -0.00070 -0.00277 -0.03547 -0.03826 -0.00002 D38 0.00912 -0.00039 -0.00197 -0.01942 -0.02142 -0.01230 D39 3.11666 0.00029 0.00123 0.01464 0.01589 3.13254 D40 3.13740 0.00001 -0.00043 0.00140 0.00095 3.13835 D41 -0.03824 0.00070 0.00277 0.03547 0.03826 0.00002 D42 -0.00247 0.00003 -0.00025 0.00151 0.00122 -0.00125 D43 3.10873 0.00065 0.00333 0.03123 0.03452 -3.13993 D44 -3.10998 -0.00067 -0.00346 -0.03267 -0.03612 3.13709 D45 0.00123 -0.00005 0.00013 -0.00295 -0.00282 -0.00159 Item Value Threshold Converged? Maximum Force 0.005634 0.000450 NO RMS Force 0.001490 0.000300 NO Maximum Displacement 0.078172 0.001800 NO RMS Displacement 0.018664 0.001200 NO Predicted change in Energy=-8.335170D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.042714 -0.000000 -0.039810 2 6 0 0.052697 0.000000 1.505235 3 5 0 1.488806 0.000000 2.115883 4 1 0 1.632445 0.000000 3.300474 5 1 0 2.457700 -0.000000 1.417654 6 1 0 -0.489321 0.864038 1.915056 7 1 0 -0.489321 -0.864038 1.915056 8 6 0 -1.464041 -0.000000 -0.559291 9 6 0 -2.142445 -1.198031 -0.791593 10 6 0 -3.463692 -1.201303 -1.225741 11 6 0 -4.131715 0.000000 -1.437397 12 6 0 -3.463692 1.201303 -1.225741 13 6 0 -2.142445 1.198031 -0.791593 14 1 0 -1.630789 2.140863 -0.627977 15 1 0 -3.973535 2.142489 -1.396189 16 1 0 -5.162000 0.000000 -1.772731 17 1 0 -3.973535 -2.142489 -1.396189 18 1 0 -1.630789 -2.140863 -0.627977 19 1 0 0.483789 -0.876421 -0.426131 20 1 0 0.483789 0.876421 -0.426131 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.547989 0.000000 3 B 2.644346 1.560544 0.000000 4 H 3.736798 2.391336 1.193268 0.000000 5 H 2.894179 2.406597 1.194270 2.055738 0.000000 6 H 2.183466 1.099226 2.167920 2.677282 3.111094 7 H 2.183466 1.099226 2.167920 2.677282 3.111094 8 C 1.513285 2.561789 3.984452 4.948334 4.391852 9 C 2.531665 3.395489 4.803611 5.694742 5.241888 10 C 3.814794 4.611546 6.093998 6.921009 6.594964 11 C 4.321247 5.115505 6.649515 7.461432 7.181344 12 C 3.814794 4.611546 6.093998 6.921009 6.594964 13 C 2.531665 3.395489 4.803611 5.694742 5.241888 14 H 2.729691 3.459482 4.673749 5.537573 5.048132 15 H 4.677753 5.405466 6.838279 7.620755 7.339533 16 H 5.404637 6.159394 7.704189 8.479499 8.260653 17 H 4.677753 5.405466 6.838279 7.620755 7.339533 18 H 2.729691 3.459482 4.673749 5.537573 5.048132 19 H 1.092960 2.164285 2.870541 3.996887 2.839714 20 H 1.092960 2.164285 2.870541 3.996887 2.839714 6 7 8 9 10 6 H 0.000000 7 H 1.728076 0.000000 8 C 2.796253 2.796253 0.000000 9 C 3.782975 3.189094 1.396236 0.000000 10 C 4.793446 4.338806 2.426085 1.390751 0.000000 11 C 5.025190 5.025190 2.808479 2.410298 1.390748 12 C 4.338806 4.793446 2.426085 2.773261 2.402605 13 C 3.189094 3.782975 1.396236 2.396061 2.773261 14 H 3.065982 4.098707 2.148445 3.381830 3.858358 15 H 4.973783 5.669505 3.404147 3.857135 3.386729 16 H 6.015003 6.015003 3.891958 3.393467 2.150948 17 H 5.669505 4.973783 3.404147 2.147190 1.083892 18 H 4.098707 3.065982 2.148445 1.085124 2.144675 19 H 3.075272 2.535400 2.140067 2.670974 4.040734 20 H 2.535400 3.075272 2.140067 3.366604 4.531989 11 12 13 14 15 11 C 0.000000 12 C 1.390748 0.000000 13 C 2.410298 1.390751 0.000000 14 H 3.390145 2.144675 1.085124 0.000000 15 H 2.148715 1.083892 2.147190 2.465484 0.000000 16 H 1.083483 2.150948 3.393467 4.285231 2.478809 17 H 2.148715 3.386729 3.857135 4.942237 4.284977 18 H 3.390145 3.858358 3.381830 4.281725 4.942237 19 H 4.805586 4.531989 3.366604 3.690011 5.470152 20 H 4.805586 4.040734 2.670974 2.472043 4.734097 16 17 18 19 20 16 H 0.000000 17 H 2.478809 0.000000 18 H 4.285231 2.465484 0.000000 19 H 5.869956 4.734097 2.472043 0.000000 20 H 5.869956 5.470152 3.690011 1.752842 0.000000 Stoichiometry C8H11B Framework group CS[SG(C4H3B),X(C4H8)] Deg. of freedom 31 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.317950 1.587947 0.000000 2 6 0 -1.120100 2.160905 0.000000 3 5 0 -1.251923 3.715871 0.000000 4 1 0 -2.332477 4.222126 0.000000 5 1 0 -0.286128 4.418382 0.000000 6 1 0 -1.678642 1.773907 -0.864038 7 1 0 -1.678642 1.773907 0.864038 8 6 0 0.367776 0.075483 -0.000000 9 6 0 0.376693 -0.641537 1.198031 10 6 0 0.376693 -2.032284 1.201303 11 6 0 0.369235 -2.732996 -0.000000 12 6 0 0.376693 -2.032284 -1.201303 13 6 0 0.376693 -0.641537 -1.198031 14 1 0 0.380977 -0.104374 -2.140863 15 1 0 0.379465 -2.569857 -2.142489 16 1 0 0.366188 -3.816475 -0.000000 17 1 0 0.379465 -2.569857 2.142489 18 1 0 0.380977 -0.104374 2.140863 19 1 0 0.849323 1.967542 0.876421 20 1 0 0.849323 1.967542 -0.876421 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4069676 0.8808751 0.7892879 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 202 symmetry adapted cartesian basis functions of A' symmetry. There are 125 symmetry adapted cartesian basis functions of A" symmetry. There are 188 symmetry adapted basis functions of A' symmetry. There are 121 symmetry adapted basis functions of A" symmetry. 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 388.8490298179 Hartrees. NAtoms= 20 NActive= 20 NUniq= 14 SFac= 2.04D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 309 RedAO= T EigKep= 2.17D-06 NBF= 188 121 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 188 121 Initial guess from the checkpoint file: "/scratch/webmo-1704971/272969/Gau-5194.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999993 -0.000000 0.000000 -0.003659 Ang= -0.42 deg. Initial guess 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") (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") (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") (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') (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") (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") (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") (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') (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") (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") (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') (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") (A') (A') ExpMin= 3.15D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. 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(RB3LYP) = -336.405068728 A.U. after 10 cycles NFock= 10 Conv=0.33D-08 -V/T= 2.0047 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.002797895 0.000000000 0.002076038 2 6 0.004792605 -0.000000000 -0.004071532 3 5 -0.002939800 0.000000000 -0.000844278 4 1 0.000093000 -0.000000000 0.000050342 5 1 0.000742520 0.000000000 0.000631282 6 1 -0.000914717 -0.000013453 0.001303861 7 1 -0.000914717 0.000013453 0.001303861 8 6 0.001937817 -0.000000000 -0.000244083 9 6 -0.000275899 -0.000227196 0.000498636 10 6 -0.000341190 -0.000220484 0.000545395 11 6 -0.000232011 -0.000000000 -0.000835594 12 6 -0.000341190 0.000220484 0.000545395 13 6 -0.000275899 0.000227196 0.000498636 14 1 0.000128717 0.000101140 -0.000182170 15 1 0.000114730 0.000067743 -0.000137487 16 1 0.000004101 -0.000000000 -0.000109076 17 1 0.000114730 -0.000067743 -0.000137487 18 1 0.000128717 -0.000101140 -0.000182170 19 1 0.000488191 -0.000001887 -0.000354785 20 1 0.000488191 0.000001887 -0.000354785 ------------------------------------------------------------------- Cartesian Forces: Max 0.004792605 RMS 0.001112451 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002074547 RMS 0.000490244 Search for a local minimum. Step number 3 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 DE= -9.96D-04 DEPred=-8.34D-04 R= 1.19D+00 TightC=F SS= 1.41D+00 RLast= 1.69D-01 DXNew= 8.4853D-01 5.0557D-01 Trust test= 1.19D+00 RLast= 1.69D-01 DXMaxT set to 5.06D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00369 0.00369 0.01143 Eigenvalues --- 0.01742 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01767 0.02051 0.03451 0.03820 Eigenvalues --- 0.04129 0.05266 0.09381 0.09596 0.12888 Eigenvalues --- 0.13276 0.15247 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16003 0.16005 0.19837 0.21999 Eigenvalues --- 0.22002 0.22071 0.23425 0.24992 0.25300 Eigenvalues --- 0.27877 0.28633 0.31548 0.32018 0.34684 Eigenvalues --- 0.34698 0.34698 0.34715 0.34780 0.34813 Eigenvalues --- 0.34813 0.34815 0.34889 0.38201 0.38518 Eigenvalues --- 0.41789 0.41789 0.41790 0.46549 RFO step: Lambda=-1.85447593D-04 EMin= 2.36824211D-03 Quartic linear search produced a step of 0.26954. Iteration 1 RMS(Cart)= 0.01078067 RMS(Int)= 0.00011949 Iteration 2 RMS(Cart)= 0.00015761 RMS(Int)= 0.00006502 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00006502 ClnCor: largest displacement from symmetrization is 4.78D-10 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92528 -0.00157 -0.00385 -0.00436 -0.00821 2.91706 R2 2.85969 -0.00099 -0.00389 -0.00293 -0.00682 2.85287 R3 2.06540 0.00036 0.00082 0.00092 0.00173 2.06713 R4 2.06540 0.00036 0.00082 0.00092 0.00173 2.06713 R5 2.94900 -0.00200 -0.00611 -0.00632 -0.01242 2.93658 R6 2.07724 0.00093 0.00168 0.00265 0.00433 2.08157 R7 2.07724 0.00093 0.00168 0.00265 0.00433 2.08157 R8 2.25495 0.00006 0.00526 -0.00048 0.00477 2.25972 R9 2.25684 0.00023 0.00604 -0.00023 0.00581 2.26265 R10 2.63850 0.00046 0.00103 -0.00017 0.00085 2.63935 R11 2.63850 0.00046 0.00103 -0.00017 0.00085 2.63935 R12 2.62814 0.00034 -0.00020 0.00002 -0.00018 2.62795 R13 2.05059 0.00012 0.00046 -0.00003 0.00042 2.05101 R14 2.62813 0.00039 0.00067 -0.00038 0.00029 2.62843 R15 2.04826 0.00003 0.00014 -0.00023 -0.00009 2.04817 R16 2.62813 0.00039 0.00067 -0.00038 0.00029 2.62843 R17 2.04749 0.00003 0.00017 -0.00021 -0.00004 2.04744 R18 2.62814 0.00034 -0.00020 0.00002 -0.00018 2.62795 R19 2.04826 0.00003 0.00014 -0.00023 -0.00009 2.04817 R20 2.05059 0.00012 0.00046 -0.00003 0.00042 2.05101 A1 1.98288 0.00001 0.00301 0.00080 0.00378 1.98666 A2 1.89980 0.00008 -0.00153 0.00179 0.00021 1.90001 A3 1.89980 0.00008 -0.00153 0.00179 0.00021 1.90001 A4 1.90828 0.00005 0.00283 -0.00059 0.00223 1.91051 A5 1.90828 0.00005 0.00283 -0.00059 0.00223 1.91051 A6 1.86086 -0.00029 -0.00613 -0.00347 -0.00962 1.85124 A7 2.03452 0.00207 0.00955 0.01225 0.02154 2.05606 A8 1.91955 -0.00000 0.00200 0.00299 0.00491 1.92445 A9 1.91955 -0.00000 0.00200 0.00299 0.00491 1.92445 A10 1.88376 -0.00093 -0.00149 -0.00461 -0.00640 1.87737 A11 1.88376 -0.00093 -0.00149 -0.00461 -0.00640 1.87737 A12 1.80876 -0.00053 -0.01285 -0.01208 -0.02500 1.78376 A13 2.09351 -0.00058 -0.00174 -0.00354 -0.00528 2.08823 A14 2.11510 0.00136 0.00441 0.00838 0.01280 2.12789 A15 2.07458 -0.00078 -0.00267 -0.00484 -0.00751 2.06706 A16 2.11002 0.00010 0.00106 0.00002 0.00106 2.11108 A17 2.11002 0.00010 0.00106 0.00002 0.00106 2.11108 A18 2.06289 -0.00019 -0.00205 -0.00028 -0.00235 2.06054 A19 2.11245 0.00010 0.00129 0.00017 0.00139 2.11384 A20 2.08442 -0.00005 -0.00046 -0.00019 -0.00072 2.08370 A21 2.08631 -0.00004 -0.00072 0.00008 -0.00071 2.08560 A22 2.09648 0.00006 0.00000 0.00045 0.00036 2.09684 A23 2.09209 -0.00012 -0.00051 -0.00060 -0.00120 2.09090 A24 2.09461 0.00006 0.00064 0.00023 0.00079 2.09540 A25 2.08545 -0.00012 -0.00055 -0.00044 -0.00101 2.08444 A26 2.09885 0.00006 0.00028 0.00026 0.00052 2.09937 A27 2.09885 0.00006 0.00028 0.00026 0.00052 2.09937 A28 2.09648 0.00006 0.00000 0.00045 0.00036 2.09684 A29 2.09461 0.00006 0.00064 0.00023 0.00079 2.09540 A30 2.09209 -0.00012 -0.00051 -0.00060 -0.00120 2.09090 A31 2.11245 0.00010 0.00129 0.00017 0.00139 2.11384 A32 2.08442 -0.00005 -0.00046 -0.00019 -0.00072 2.08370 A33 2.08631 -0.00004 -0.00072 0.00008 -0.00071 2.08560 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -0.99067 0.00032 0.00660 0.00559 0.01228 -0.97838 D3 0.99067 -0.00032 -0.00660 -0.00559 -0.01228 0.97838 D4 1.01093 -0.00013 -0.00453 -0.00109 -0.00560 1.00533 D5 -3.12134 0.00019 0.00208 0.00450 0.00668 -3.11465 D6 -1.14000 -0.00045 -0.01113 -0.00668 -0.01789 -1.15788 D7 -1.01093 0.00013 0.00453 0.00109 0.00560 -1.00533 D8 1.14000 0.00045 0.01113 0.00668 0.01789 1.15788 D9 3.12134 -0.00019 -0.00208 -0.00450 -0.00668 3.11465 D10 -1.55853 0.00005 -0.00134 0.00616 0.00481 -1.55372 D11 1.55853 -0.00005 0.00134 -0.00616 -0.00481 1.55372 D12 0.56743 0.00020 0.00074 0.00857 0.00933 0.57676 D13 -2.59870 0.00010 0.00343 -0.00374 -0.00029 -2.59899 D14 2.59870 -0.00010 -0.00343 0.00374 0.00029 2.59899 D15 -0.56743 -0.00020 -0.00074 -0.00857 -0.00933 -0.57676 D16 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 0.97228 -0.00075 -0.00821 -0.00916 -0.01728 0.95500 D19 -2.16931 -0.00075 -0.00821 -0.00916 -0.01728 -2.18659 D20 -0.97228 0.00075 0.00821 0.00916 0.01728 -0.95500 D21 2.16931 0.00075 0.00821 0.00916 0.01728 2.18659 D22 3.10319 0.00014 -0.00235 0.00880 0.00645 3.10965 D23 -0.03549 -0.00010 0.00661 -0.01345 -0.00684 -0.04233 D24 -0.01451 0.00023 -0.00503 0.02079 0.01576 0.00125 D25 3.12999 -0.00001 0.00393 -0.00147 0.00247 3.13246 D26 -3.10319 -0.00014 0.00235 -0.00880 -0.00645 -3.10965 D27 0.03549 0.00010 -0.00661 0.01345 0.00684 0.04233 D28 0.01451 -0.00023 0.00503 -0.02079 -0.01576 -0.00125 D29 -3.12999 0.00001 -0.00393 0.00147 -0.00247 -3.13246 D30 0.00125 0.00002 -0.00033 0.00113 0.00081 0.00206 D31 -3.13709 -0.00024 0.00974 -0.02269 -0.01296 3.13313 D32 3.13993 0.00026 -0.00930 0.02341 0.01411 -3.12914 D33 0.00159 0.00000 0.00076 -0.00041 0.00035 0.00193 D34 0.01230 -0.00028 0.00577 -0.02344 -0.01766 -0.00536 D35 -3.13835 -0.00018 -0.00026 -0.01216 -0.01242 3.13241 D36 -3.13254 -0.00002 -0.00428 0.00042 -0.00386 -3.13641 D37 -0.00002 0.00008 -0.01031 0.01170 0.00138 0.00137 D38 -0.01230 0.00028 -0.00577 0.02344 0.01766 0.00536 D39 3.13254 0.00002 0.00428 -0.00042 0.00386 3.13641 D40 3.13835 0.00018 0.00026 0.01216 0.01242 -3.13241 D41 0.00002 -0.00008 0.01031 -0.01170 -0.00138 -0.00137 D42 -0.00125 -0.00002 0.00033 -0.00113 -0.00081 -0.00206 D43 -3.13993 -0.00026 0.00930 -0.02341 -0.01411 3.12914 D44 3.13709 0.00024 -0.00974 0.02269 0.01296 -3.13313 D45 -0.00159 -0.00000 -0.00076 0.00041 -0.00035 -0.00193 Item Value Threshold Converged? Maximum Force 0.002075 0.000450 NO RMS Force 0.000490 0.000300 NO Maximum Displacement 0.045538 0.001800 NO RMS Displacement 0.010730 0.001200 NO Predicted change in Energy=-1.402918D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.043218 -0.000000 -0.048850 2 6 0 0.065762 0.000000 1.490941 3 5 0 1.488072 0.000000 2.116926 4 1 0 1.610816 0.000000 3.306404 5 1 0 2.476896 -0.000000 1.441751 6 1 0 -0.482849 0.857261 1.912215 7 1 0 -0.482849 -0.857261 1.912215 8 6 0 -1.463830 -0.000000 -0.559711 9 6 0 -2.146793 -1.197573 -0.783570 10 6 0 -3.467802 -1.201081 -1.218130 11 6 0 -4.133092 0.000000 -1.440406 12 6 0 -3.467802 1.201081 -1.218130 13 6 0 -2.146793 1.197573 -0.783570 14 1 0 -1.634030 2.140855 -0.624587 15 1 0 -3.974913 2.142937 -1.392688 16 1 0 -5.159577 0.000000 -1.787126 17 1 0 -3.974913 -2.142937 -1.392688 18 1 0 -1.634030 -2.140855 -0.624587 19 1 0 0.485071 -0.874002 -0.440770 20 1 0 0.485071 0.874002 -0.440770 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.543643 0.000000 3 B 2.652439 1.553970 0.000000 4 H 3.740797 2.383925 1.195795 0.000000 5 H 2.927945 2.411636 1.197344 2.055973 0.000000 6 H 2.184936 1.101518 2.159012 2.657460 3.117101 7 H 2.184936 1.101518 2.159012 2.657460 3.117101 8 C 1.509675 2.558286 3.984735 4.939666 4.419861 9 C 2.529630 3.391605 4.802010 5.681699 5.269225 10 C 3.812819 4.611695 6.093101 6.906979 6.622461 11 C 4.320127 5.120856 6.652224 7.451489 7.211017 12 C 3.812819 4.611695 6.093101 6.906979 6.622461 13 C 2.529630 3.391605 4.802010 5.681699 5.269225 14 H 2.728629 3.456590 4.674043 5.528561 5.074714 15 H 4.675074 5.406899 6.837673 7.607498 7.365600 16 H 5.403585 6.168459 7.709270 8.472442 8.291041 17 H 4.675074 5.406899 6.837673 7.607498 7.365600 18 H 2.728629 3.456590 4.674043 5.528561 5.074714 19 H 1.093879 2.161298 2.883002 4.009052 2.876653 20 H 1.093879 2.161298 2.883002 4.009052 2.876653 6 7 8 9 10 6 H 0.000000 7 H 1.714522 0.000000 8 C 2.794215 2.794215 0.000000 9 C 3.776018 3.186186 1.396686 0.000000 10 C 4.790175 4.339034 2.427347 1.390654 0.000000 11 C 5.029835 5.029835 2.810797 2.410601 1.390904 12 C 4.339034 4.790175 2.427347 2.772625 2.402163 13 C 3.186186 3.776018 1.396686 2.395146 2.772625 14 H 3.067278 4.092589 2.148590 3.381317 3.857921 15 H 4.976933 5.667282 3.404639 3.856431 3.386753 16 H 6.024268 6.024268 3.894238 3.393843 2.151384 17 H 5.667282 4.976933 3.404639 2.146337 1.083847 18 H 4.092589 3.067278 2.148590 1.085349 2.144338 19 H 3.077447 2.544344 2.139216 2.673746 4.041840 20 H 2.544344 3.077447 2.139216 3.366845 4.531607 11 12 13 14 15 11 C 0.000000 12 C 1.390904 0.000000 13 C 2.410601 1.390654 0.000000 14 H 3.390299 2.144338 1.085349 0.000000 15 H 2.149297 1.083847 2.146337 2.463680 0.000000 16 H 1.083460 2.151384 3.393843 4.285351 2.480159 17 H 2.149297 3.386753 3.856431 4.941719 4.285875 18 H 3.390299 3.857921 3.381317 4.281710 4.941719 19 H 4.805266 4.531607 3.366845 3.689681 5.468047 20 H 4.805266 4.041840 2.673746 2.475741 4.733688 16 17 18 19 20 16 H 0.000000 17 H 2.480159 0.000000 18 H 4.285351 2.463680 0.000000 19 H 5.868441 4.733688 2.475741 0.000000 20 H 5.868441 5.468047 3.689681 1.748005 0.000000 Stoichiometry C8H11B Framework group CS[SG(C4H3B),X(C4H8)] Deg. of freedom 31 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.327456 1.584860 0.000000 2 6 0 -1.101171 2.169546 0.000000 3 5 0 -1.251355 3.716242 0.000000 4 1 0 -2.342912 4.204535 0.000000 5 1 0 -0.300998 4.444564 0.000000 6 1 0 -1.672782 1.780051 -0.857261 7 1 0 -1.672782 1.780051 0.857261 8 6 0 0.368812 0.075751 -0.000000 9 6 0 0.368044 -0.642963 1.197573 10 6 0 0.368044 -2.033613 1.201081 11 6 0 0.371295 -2.735045 -0.000000 12 6 0 0.368044 -2.033613 -1.201081 13 6 0 0.368044 -0.642963 -1.197573 14 1 0 0.377254 -0.106198 -2.140855 15 1 0 0.375395 -2.569876 -2.142937 16 1 0 0.379889 -3.818471 -0.000000 17 1 0 0.375395 -2.569876 2.142937 18 1 0 0.377254 -0.106198 2.140855 19 1 0 0.864832 1.964223 0.874002 20 1 0 0.864832 1.964223 -0.874002 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4134682 0.8806744 0.7890844 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 202 symmetry adapted cartesian basis functions of A' symmetry. There are 125 symmetry adapted cartesian basis functions of A" symmetry. There are 188 symmetry adapted basis functions of A' symmetry. There are 121 symmetry adapted basis functions of A" symmetry. 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 388.9155982352 Hartrees. NAtoms= 20 NActive= 20 NUniq= 14 SFac= 2.04D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 309 RedAO= T EigKep= 2.18D-06 NBF= 188 121 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 188 121 Initial guess from the checkpoint file: "/scratch/webmo-1704971/272969/Gau-5194.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000000 0.000000 0.000938 Ang= 0.11 deg. Initial guess 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") (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") (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") (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') (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") (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") (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") (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") (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") (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") (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') (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") (A') (A') ExpMin= 3.15D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. 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(RB3LYP) = -336.405197606 A.U. after 9 cycles NFock= 9 Conv=0.78D-08 -V/T= 2.0047 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.000903566 -0.000000000 0.000607735 2 6 -0.000286664 -0.000000000 -0.000711078 3 5 0.000935475 -0.000000000 0.000182364 4 1 -0.000146783 -0.000000000 -0.000962322 5 1 -0.000729882 0.000000000 0.000859536 6 1 0.000106483 0.000190260 0.000088650 7 1 0.000106483 -0.000190260 0.000088650 8 6 -0.000912568 0.000000000 0.000431821 9 6 0.000471518 -0.000337499 -0.000121123 10 6 -0.000059727 -0.000118234 -0.000495661 11 6 -0.000317206 0.000000000 0.000428780 12 6 -0.000059727 0.000118234 -0.000495661 13 6 0.000471518 0.000337499 -0.000121123 14 1 -0.000027220 -0.000002821 0.000084699 15 1 -0.000040164 0.000043491 0.000026670 16 1 -0.000062263 0.000000000 0.000105813 17 1 -0.000040164 -0.000043491 0.000026670 18 1 -0.000027220 0.000002821 0.000084699 19 1 -0.000142728 -0.000078337 -0.000054561 20 1 -0.000142728 0.000078337 -0.000054561 ------------------------------------------------------------------- Cartesian Forces: Max 0.000962322 RMS 0.000356889 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001086899 RMS 0.000215395 Search for a local minimum. Step number 4 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.29D-04 DEPred=-1.40D-04 R= 9.19D-01 TightC=F SS= 1.41D+00 RLast= 8.29D-02 DXNew= 8.5027D-01 2.4866D-01 Trust test= 9.19D-01 RLast= 8.29D-02 DXMaxT set to 5.06D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00237 0.00237 0.00369 0.00369 0.01157 Eigenvalues --- 0.01761 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01766 0.01801 0.02225 0.03283 0.03776 Eigenvalues --- 0.03964 0.05264 0.09387 0.09526 0.12924 Eigenvalues --- 0.13427 0.14520 0.15999 0.15999 0.15999 Eigenvalues --- 0.16000 0.16005 0.16009 0.19394 0.22000 Eigenvalues --- 0.22001 0.22024 0.23544 0.24985 0.25849 Eigenvalues --- 0.28121 0.28744 0.31572 0.31982 0.34503 Eigenvalues --- 0.34698 0.34698 0.34702 0.34762 0.34813 Eigenvalues --- 0.34813 0.34814 0.34861 0.38197 0.38524 Eigenvalues --- 0.41782 0.41790 0.41790 0.45056 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 RFO step: Lambda=-2.97490060D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.85314 0.14686 Iteration 1 RMS(Cart)= 0.00396607 RMS(Int)= 0.00001179 Iteration 2 RMS(Cart)= 0.00001495 RMS(Int)= 0.00000487 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000487 ClnCor: largest displacement from symmetrization is 5.85D-10 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91706 -0.00046 0.00121 -0.00314 -0.00193 2.91513 R2 2.85287 0.00058 0.00100 0.00048 0.00149 2.85436 R3 2.06713 0.00001 -0.00025 0.00040 0.00014 2.06727 R4 2.06713 0.00001 -0.00025 0.00040 0.00014 2.06727 R5 2.93658 0.00009 0.00182 -0.00223 -0.00041 2.93617 R6 2.08157 0.00013 -0.00064 0.00127 0.00063 2.08220 R7 2.08157 0.00013 -0.00064 0.00127 0.00063 2.08220 R8 2.25972 -0.00097 -0.00070 -0.00190 -0.00260 2.25713 R9 2.26265 -0.00109 -0.00085 -0.00204 -0.00289 2.25976 R10 2.63935 0.00019 -0.00013 0.00050 0.00038 2.63973 R11 2.63935 0.00019 -0.00013 0.00050 0.00038 2.63973 R12 2.62795 0.00034 0.00003 0.00066 0.00068 2.62864 R13 2.05101 -0.00000 -0.00006 0.00005 -0.00001 2.05100 R14 2.62843 0.00025 -0.00004 0.00052 0.00047 2.62890 R15 2.04817 0.00005 0.00001 0.00010 0.00011 2.04828 R16 2.62843 0.00025 -0.00004 0.00052 0.00047 2.62890 R17 2.04744 0.00003 0.00001 0.00003 0.00004 2.04748 R18 2.62795 0.00034 0.00003 0.00066 0.00068 2.62864 R19 2.04817 0.00005 0.00001 0.00010 0.00011 2.04828 R20 2.05101 -0.00000 -0.00006 0.00005 -0.00001 2.05100 A1 1.98666 -0.00022 -0.00056 -0.00039 -0.00094 1.98572 A2 1.90001 0.00013 -0.00003 0.00104 0.00101 1.90102 A3 1.90001 0.00013 -0.00003 0.00104 0.00101 1.90102 A4 1.91051 -0.00003 -0.00033 -0.00046 -0.00078 1.90973 A5 1.91051 -0.00003 -0.00033 -0.00046 -0.00078 1.90973 A6 1.85124 0.00003 0.00141 -0.00081 0.00061 1.85185 A7 2.05606 0.00054 -0.00316 0.00683 0.00369 2.05975 A8 1.92445 -0.00008 -0.00072 0.00106 0.00035 1.92480 A9 1.92445 -0.00008 -0.00072 0.00106 0.00035 1.92480 A10 1.87737 -0.00028 0.00094 -0.00311 -0.00215 1.87522 A11 1.87737 -0.00028 0.00094 -0.00311 -0.00215 1.87522 A12 1.78376 0.00014 0.00367 -0.00447 -0.00080 1.78296 A13 2.08823 -0.00029 0.00078 -0.00283 -0.00206 2.08617 A14 2.12789 0.00048 -0.00188 0.00555 0.00367 2.13157 A15 2.06706 -0.00019 0.00110 -0.00272 -0.00162 2.06544 A16 2.11108 -0.00011 -0.00016 -0.00011 -0.00027 2.11081 A17 2.11108 -0.00011 -0.00016 -0.00011 -0.00027 2.11081 A18 2.06054 0.00022 0.00035 0.00040 0.00074 2.06128 A19 2.11384 -0.00013 -0.00020 -0.00028 -0.00049 2.11335 A20 2.08370 0.00006 0.00011 0.00013 0.00024 2.08394 A21 2.08560 0.00007 0.00010 0.00018 0.00028 2.08588 A22 2.09684 -0.00000 -0.00005 0.00009 0.00003 2.09687 A23 2.09090 0.00001 0.00018 -0.00019 -0.00001 2.09088 A24 2.09540 -0.00000 -0.00012 0.00014 0.00003 2.09542 A25 2.08444 0.00006 0.00015 0.00004 0.00018 2.08461 A26 2.09937 -0.00003 -0.00008 -0.00002 -0.00010 2.09927 A27 2.09937 -0.00003 -0.00008 -0.00002 -0.00010 2.09927 A28 2.09684 -0.00000 -0.00005 0.00009 0.00003 2.09687 A29 2.09540 -0.00000 -0.00012 0.00014 0.00003 2.09542 A30 2.09090 0.00001 0.00018 -0.00019 -0.00001 2.09088 A31 2.11384 -0.00013 -0.00020 -0.00028 -0.00049 2.11335 A32 2.08370 0.00006 0.00011 0.00013 0.00024 2.08394 A33 2.08560 0.00007 0.00010 0.00018 0.00028 2.08588 D1 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D2 -0.97838 -0.00004 -0.00180 0.00210 0.00029 -0.97810 D3 0.97838 0.00004 0.00180 -0.00210 -0.00029 0.97810 D4 1.00533 0.00009 0.00082 0.00008 0.00091 1.00623 D5 -3.11465 0.00005 -0.00098 0.00218 0.00120 -3.11346 D6 -1.15788 0.00012 0.00263 -0.00201 0.00062 -1.15726 D7 -1.00533 -0.00009 -0.00082 -0.00008 -0.00091 -1.00623 D8 1.15788 -0.00012 -0.00263 0.00201 -0.00062 1.15726 D9 3.11465 -0.00005 0.00098 -0.00218 -0.00120 3.11346 D10 -1.55372 -0.00006 -0.00071 -0.00330 -0.00401 -1.55772 D11 1.55372 0.00006 0.00071 0.00330 0.00401 1.55772 D12 0.57676 -0.00006 -0.00137 -0.00256 -0.00393 0.57283 D13 -2.59899 0.00006 0.00004 0.00404 0.00408 -2.59491 D14 2.59899 -0.00006 -0.00004 -0.00404 -0.00408 2.59491 D15 -0.57676 0.00006 0.00137 0.00256 0.00393 -0.57283 D16 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D17 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D18 0.95500 -0.00005 0.00254 -0.00394 -0.00141 0.95359 D19 -2.18659 -0.00005 0.00254 -0.00394 -0.00141 -2.18800 D20 -0.95500 0.00005 -0.00254 0.00394 0.00141 -0.95359 D21 2.18659 0.00005 -0.00254 0.00394 0.00141 2.18800 D22 3.10965 -0.00003 -0.00095 0.00112 0.00017 3.10982 D23 -0.04233 0.00007 0.00100 0.00354 0.00455 -0.03778 D24 0.00125 -0.00014 -0.00231 -0.00529 -0.00760 -0.00635 D25 3.13246 -0.00004 -0.00036 -0.00286 -0.00323 3.12923 D26 -3.10965 0.00003 0.00095 -0.00112 -0.00017 -3.10982 D27 0.04233 -0.00007 -0.00100 -0.00354 -0.00455 0.03778 D28 -0.00125 0.00014 0.00231 0.00529 0.00760 0.00635 D29 -3.13246 0.00004 0.00036 0.00286 0.00323 -3.12923 D30 0.00206 -0.00004 -0.00012 -0.00125 -0.00137 0.00069 D31 3.13313 0.00011 0.00190 0.00315 0.00505 3.13819 D32 -3.12914 -0.00014 -0.00207 -0.00368 -0.00575 -3.13489 D33 0.00193 0.00001 -0.00005 0.00072 0.00067 0.00260 D34 -0.00536 0.00022 0.00259 0.00788 0.01047 0.00511 D35 3.13241 0.00013 0.00182 0.00386 0.00569 3.13810 D36 -3.13641 0.00007 0.00057 0.00347 0.00403 -3.13237 D37 0.00137 -0.00002 -0.00020 -0.00055 -0.00075 0.00062 D38 0.00536 -0.00022 -0.00259 -0.00788 -0.01047 -0.00511 D39 3.13641 -0.00007 -0.00057 -0.00347 -0.00403 3.13237 D40 -3.13241 -0.00013 -0.00182 -0.00386 -0.00569 -3.13810 D41 -0.00137 0.00002 0.00020 0.00055 0.00075 -0.00062 D42 -0.00206 0.00004 0.00012 0.00125 0.00137 -0.00069 D43 3.12914 0.00014 0.00207 0.00368 0.00575 3.13489 D44 -3.13313 -0.00011 -0.00190 -0.00315 -0.00505 -3.13819 D45 -0.00193 -0.00001 0.00005 -0.00072 -0.00067 -0.00260 Item Value Threshold Converged? Maximum Force 0.001087 0.000450 NO RMS Force 0.000215 0.000300 YES Maximum Displacement 0.021073 0.001800 NO RMS Displacement 0.003964 0.001200 NO Predicted change in Energy=-1.488557D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.042095 -0.000000 -0.050193 2 6 0 0.067372 0.000000 1.488538 3 5 0 1.487395 0.000000 2.119162 4 1 0 1.603601 0.000000 3.307915 5 1 0 2.479650 -0.000000 1.451780 6 1 0 -0.481399 0.857246 1.910511 7 1 0 -0.481399 -0.857246 1.910511 8 6 0 -1.464114 -0.000000 -0.559464 9 6 0 -2.145546 -1.198009 -0.786870 10 6 0 -3.467399 -1.201360 -1.220017 11 6 0 -4.134945 0.000000 -1.435495 12 6 0 -3.467399 1.201360 -1.220017 13 6 0 -2.145546 1.198009 -0.786870 14 1 0 -1.632589 2.141198 -0.628007 15 1 0 -3.975161 2.143221 -1.393008 16 1 0 -5.163538 0.000000 -1.775975 17 1 0 -3.975161 -2.143221 -1.393008 18 1 0 -1.632589 -2.141198 -0.628007 19 1 0 0.485029 -0.874262 -0.443309 20 1 0 0.485029 0.874262 -0.443309 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.542619 0.000000 3 B 2.654325 1.553755 0.000000 4 H 3.739680 2.381205 1.194419 0.000000 5 H 2.935153 2.412559 1.195814 2.052487 0.000000 6 H 2.184541 1.101854 2.157442 2.652326 3.116588 7 H 2.184541 1.101854 2.157442 2.652326 3.116588 8 C 1.510462 2.557295 3.985780 4.936344 4.427006 9 C 2.530301 3.392597 4.804010 5.679665 5.276288 10 C 3.813721 4.612390 6.094536 6.903657 6.629417 11 C 4.320935 5.119515 6.651788 7.445190 7.217286 12 C 3.813721 4.612390 6.094536 6.903657 6.629417 13 C 2.530301 3.392597 4.804010 5.679665 5.276288 14 H 2.729152 3.457508 4.676106 5.527128 5.081413 15 H 4.676062 5.407289 6.838732 7.603595 7.372300 16 H 5.404396 6.165992 7.707594 8.464048 8.296790 17 H 4.676062 5.407289 6.838732 7.603595 7.372300 18 H 2.729152 3.457508 4.676106 5.527128 5.081413 19 H 1.093953 2.161204 2.887097 4.010887 2.886903 20 H 1.093953 2.161204 2.887097 4.010887 2.886903 6 7 8 9 10 6 H 0.000000 7 H 1.714492 0.000000 8 C 2.793094 2.793094 0.000000 9 C 3.777476 3.187691 1.396885 0.000000 10 C 4.791061 4.339910 2.427498 1.391015 0.000000 11 C 5.027825 5.027825 2.810830 2.411150 1.391155 12 C 4.339910 4.791061 2.427498 2.773424 2.402720 13 C 3.187691 3.777476 1.396885 2.396017 2.773424 14 H 3.068851 4.093895 2.148909 3.382109 3.858717 15 H 4.977283 5.667664 3.404930 3.857293 3.387324 16 H 6.020587 6.020587 3.894308 3.394382 2.151567 17 H 5.667664 4.977283 3.404930 2.146700 1.083905 18 H 4.093895 3.068851 2.148909 1.085342 2.144831 19 H 3.077754 2.544552 2.139389 2.672597 4.041282 20 H 2.544552 3.077754 2.139389 3.366343 4.531354 11 12 13 14 15 11 C 0.000000 12 C 1.391155 0.000000 13 C 2.411150 1.391015 0.000000 14 H 3.390951 2.144831 1.085342 0.000000 15 H 2.149588 1.083905 2.146700 2.464320 0.000000 16 H 1.083481 2.151567 3.394382 4.286042 2.480382 17 H 2.149588 3.387324 3.857293 4.942582 4.286441 18 H 3.390951 3.858717 3.382109 4.282396 4.942582 19 H 4.805510 4.531354 3.366343 3.689366 5.468128 20 H 4.805510 4.041282 2.672597 2.474581 4.733443 16 17 18 19 20 16 H 0.000000 17 H 2.480382 0.000000 18 H 4.286042 2.464320 0.000000 19 H 5.869126 4.733443 2.474581 0.000000 20 H 5.869126 5.468128 3.689366 1.748523 0.000000 Stoichiometry C8H11B Framework group CS[SG(C4H3B),X(C4H8)] Deg. of freedom 31 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.326637 1.585811 0.000000 2 6 0 -1.101504 2.168980 0.000000 3 5 0 -1.258595 3.714773 0.000000 4 1 0 -2.352061 4.195367 0.000000 5 1 0 -0.315415 4.449880 0.000000 6 1 0 -1.673380 1.778891 -0.857246 7 1 0 -1.673380 1.778891 0.857246 8 6 0 0.367787 0.075910 0.000000 9 6 0 0.371696 -0.642455 1.198009 10 6 0 0.371696 -2.033466 1.201360 11 6 0 0.368594 -2.734920 -0.000000 12 6 0 0.371696 -2.033466 -1.201360 13 6 0 0.371696 -0.642455 -1.198009 14 1 0 0.380460 -0.105533 -2.141198 15 1 0 0.377974 -2.569851 -2.143221 16 1 0 0.371853 -3.818396 -0.000000 17 1 0 0.377974 -2.569851 2.143221 18 1 0 0.380460 -0.105533 2.141198 19 1 0 0.864350 1.964316 0.874262 20 1 0 0.864350 1.964316 -0.874262 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4084001 0.8804192 0.7889250 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 202 symmetry adapted cartesian basis functions of A' symmetry. There are 125 symmetry adapted cartesian basis functions of A" symmetry. There are 188 symmetry adapted basis functions of A' symmetry. There are 121 symmetry adapted basis functions of A" symmetry. 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 388.8646312989 Hartrees. NAtoms= 20 NActive= 20 NUniq= 14 SFac= 2.04D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 309 RedAO= T EigKep= 2.18D-06 NBF= 188 121 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 188 121 Initial guess from the checkpoint file: "/scratch/webmo-1704971/272969/Gau-5194.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 0.000000 -0.000000 -0.000542 Ang= -0.06 deg. Initial guess 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") (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") (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") (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') (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") (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") (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") (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") (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") (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") (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') (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") (A') (A') ExpMin= 3.15D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. 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(RB3LYP) = -336.405213078 A.U. after 8 cycles NFock= 8 Conv=0.78D-08 -V/T= 2.0047 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.000501209 -0.000000000 0.000283845 2 6 -0.000423095 0.000000000 -0.000135300 3 5 0.000516660 -0.000000000 0.000057837 4 1 -0.000098308 -0.000000000 -0.000303734 5 1 -0.000289952 0.000000000 0.000300133 6 1 0.000134374 0.000067913 -0.000020883 7 1 0.000134374 -0.000067913 -0.000020883 8 6 -0.000366665 -0.000000000 -0.000371246 9 6 0.000099058 -0.000032836 0.000089781 10 6 -0.000087320 0.000019561 0.000171095 11 6 0.000122786 -0.000000000 -0.000235892 12 6 -0.000087320 -0.000019561 0.000171095 13 6 0.000099058 0.000032836 0.000089781 14 1 -0.000003723 -0.000018640 -0.000017755 15 1 -0.000006360 0.000002172 -0.000029432 16 1 -0.000015700 0.000000000 0.000022840 17 1 -0.000006360 -0.000002172 -0.000029432 18 1 -0.000003723 0.000018640 -0.000017755 19 1 -0.000109496 -0.000007618 -0.000002046 20 1 -0.000109496 0.000007618 -0.000002046 ------------------------------------------------------------------- Cartesian Forces: Max 0.000516660 RMS 0.000163562 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000407564 RMS 0.000079896 Search for a local minimum. Step number 5 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -1.55D-05 DEPred=-1.49D-05 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 2.83D-02 DXNew= 8.5027D-01 8.4910D-02 Trust test= 1.04D+00 RLast= 2.83D-02 DXMaxT set to 5.06D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00237 0.00237 0.00369 0.00369 0.01226 Eigenvalues --- 0.01755 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01767 0.01838 0.02781 0.03262 0.03782 Eigenvalues --- 0.04137 0.05224 0.08705 0.09483 0.12918 Eigenvalues --- 0.13430 0.13447 0.15992 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16014 0.19233 0.21819 Eigenvalues --- 0.22000 0.22005 0.23053 0.24991 0.25340 Eigenvalues --- 0.27243 0.28192 0.29831 0.31586 0.34541 Eigenvalues --- 0.34696 0.34698 0.34698 0.34768 0.34813 Eigenvalues --- 0.34813 0.34817 0.34879 0.38200 0.38519 Eigenvalues --- 0.41737 0.41790 0.41790 0.46932 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 RFO step: Lambda=-4.69220061D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.85404 0.14575 0.00021 Iteration 1 RMS(Cart)= 0.00221009 RMS(Int)= 0.00000264 Iteration 2 RMS(Cart)= 0.00000374 RMS(Int)= 0.00000045 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000045 ClnCor: largest displacement from symmetrization is 8.35D-11 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91513 -0.00013 0.00028 -0.00106 -0.00078 2.91435 R2 2.85436 0.00029 -0.00022 0.00146 0.00124 2.85560 R3 2.06727 -0.00005 -0.00002 -0.00009 -0.00011 2.06716 R4 2.06727 -0.00005 -0.00002 -0.00009 -0.00011 2.06716 R5 2.93617 0.00014 0.00006 0.00037 0.00043 2.93660 R6 2.08220 -0.00002 -0.00009 0.00012 0.00003 2.08223 R7 2.08220 -0.00002 -0.00009 0.00012 0.00003 2.08223 R8 2.25713 -0.00031 0.00038 -0.00173 -0.00135 2.25578 R9 2.25976 -0.00041 0.00042 -0.00211 -0.00169 2.25807 R10 2.63973 -0.00005 -0.00006 0.00005 -0.00000 2.63973 R11 2.63973 -0.00005 -0.00006 0.00005 -0.00000 2.63973 R12 2.62864 0.00003 -0.00010 0.00030 0.00020 2.62884 R13 2.05100 -0.00002 0.00000 -0.00005 -0.00005 2.05095 R14 2.62890 -0.00001 -0.00007 0.00016 0.00009 2.62899 R15 2.04828 0.00001 -0.00002 0.00007 0.00006 2.04834 R16 2.62890 -0.00001 -0.00007 0.00016 0.00009 2.62899 R17 2.04748 0.00001 -0.00001 0.00005 0.00004 2.04752 R18 2.62864 0.00003 -0.00010 0.00030 0.00020 2.62884 R19 2.04828 0.00001 -0.00002 0.00007 0.00006 2.04834 R20 2.05100 -0.00002 0.00000 -0.00005 -0.00005 2.05095 A1 1.98572 -0.00007 0.00014 -0.00077 -0.00063 1.98509 A2 1.90102 0.00005 -0.00015 0.00071 0.00056 1.90158 A3 1.90102 0.00005 -0.00015 0.00071 0.00056 1.90158 A4 1.90973 -0.00003 0.00011 -0.00071 -0.00060 1.90913 A5 1.90973 -0.00003 0.00011 -0.00071 -0.00060 1.90913 A6 1.85185 0.00003 -0.00009 0.00091 0.00082 1.85267 A7 2.05975 0.00020 -0.00054 0.00183 0.00129 2.06104 A8 1.92480 -0.00004 -0.00005 0.00009 0.00004 1.92484 A9 1.92480 -0.00004 -0.00005 0.00009 0.00004 1.92484 A10 1.87522 -0.00012 0.00032 -0.00153 -0.00121 1.87400 A11 1.87522 -0.00012 0.00032 -0.00153 -0.00121 1.87400 A12 1.78296 0.00010 0.00012 0.00086 0.00098 1.78395 A13 2.08617 -0.00017 0.00030 -0.00167 -0.00137 2.08480 A14 2.13157 0.00018 -0.00054 0.00225 0.00171 2.13328 A15 2.06544 -0.00001 0.00024 -0.00057 -0.00034 2.06511 A16 2.11081 -0.00004 0.00004 -0.00028 -0.00025 2.11056 A17 2.11081 -0.00004 0.00004 -0.00028 -0.00025 2.11056 A18 2.06128 0.00008 -0.00011 0.00052 0.00041 2.06170 A19 2.11335 -0.00005 0.00007 -0.00032 -0.00024 2.11311 A20 2.08394 0.00002 -0.00003 0.00015 0.00011 2.08405 A21 2.08588 0.00002 -0.00004 0.00017 0.00013 2.08601 A22 2.09687 -0.00001 -0.00000 -0.00003 -0.00003 2.09684 A23 2.09088 0.00002 0.00000 0.00008 0.00008 2.09097 A24 2.09542 -0.00001 -0.00000 -0.00005 -0.00005 2.09537 A25 2.08461 0.00003 -0.00003 0.00018 0.00015 2.08476 A26 2.09927 -0.00001 0.00001 -0.00008 -0.00007 2.09920 A27 2.09927 -0.00001 0.00001 -0.00008 -0.00007 2.09920 A28 2.09687 -0.00001 -0.00000 -0.00003 -0.00003 2.09684 A29 2.09542 -0.00001 -0.00000 -0.00005 -0.00005 2.09537 A30 2.09088 0.00002 0.00000 0.00008 0.00008 2.09097 A31 2.11335 -0.00005 0.00007 -0.00032 -0.00024 2.11311 A32 2.08394 0.00002 -0.00003 0.00015 0.00011 2.08405 A33 2.08588 0.00002 -0.00004 0.00017 0.00013 2.08601 D1 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D2 -0.97810 -0.00004 -0.00004 -0.00057 -0.00061 -0.97871 D3 0.97810 0.00004 0.00004 0.00057 0.00061 0.97871 D4 1.00623 0.00005 -0.00013 0.00092 0.00079 1.00702 D5 -3.11346 0.00001 -0.00018 0.00035 0.00018 -3.11328 D6 -1.15726 0.00009 -0.00009 0.00149 0.00140 -1.15586 D7 -1.00623 -0.00005 0.00013 -0.00092 -0.00079 -1.00702 D8 1.15726 -0.00009 0.00009 -0.00149 -0.00140 1.15586 D9 3.11346 -0.00001 0.00018 -0.00035 -0.00018 3.11328 D10 -1.55772 0.00003 0.00058 0.00109 0.00167 -1.55605 D11 1.55772 -0.00003 -0.00058 -0.00109 -0.00167 1.55605 D12 0.57283 0.00002 0.00057 0.00095 0.00152 0.57435 D13 -2.59491 -0.00003 -0.00060 -0.00123 -0.00183 -2.59674 D14 2.59491 0.00003 0.00060 0.00123 0.00183 2.59674 D15 -0.57283 -0.00002 -0.00057 -0.00095 -0.00152 -0.57435 D16 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D17 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D18 0.95359 0.00000 0.00021 -0.00019 0.00002 0.95361 D19 -2.18800 0.00000 0.00021 -0.00019 0.00002 -2.18798 D20 -0.95359 -0.00000 -0.00021 0.00019 -0.00002 -0.95361 D21 2.18800 -0.00000 -0.00021 0.00019 -0.00002 2.18798 D22 3.10982 -0.00002 -0.00003 -0.00217 -0.00219 3.10762 D23 -0.03778 -0.00003 -0.00066 -0.00106 -0.00172 -0.03950 D24 -0.00635 0.00003 0.00111 -0.00004 0.00107 -0.00528 D25 3.12923 0.00002 0.00047 0.00107 0.00154 3.13078 D26 -3.10982 0.00002 0.00003 0.00217 0.00219 -3.10762 D27 0.03778 0.00003 0.00066 0.00106 0.00172 0.03950 D28 0.00635 -0.00003 -0.00111 0.00004 -0.00107 0.00528 D29 -3.12923 -0.00002 -0.00047 -0.00107 -0.00154 -3.13078 D30 0.00069 0.00002 0.00020 0.00052 0.00072 0.00141 D31 3.13819 -0.00003 -0.00073 0.00043 -0.00031 3.13788 D32 -3.13489 0.00003 0.00084 -0.00059 0.00025 -3.13465 D33 0.00260 -0.00001 -0.00010 -0.00068 -0.00078 0.00183 D34 0.00511 -0.00008 -0.00152 -0.00100 -0.00252 0.00259 D35 3.13810 -0.00001 -0.00083 0.00119 0.00037 3.13847 D36 -3.13237 -0.00003 -0.00059 -0.00091 -0.00149 -3.13387 D37 0.00062 0.00004 0.00011 0.00128 0.00139 0.00201 D38 -0.00511 0.00008 0.00152 0.00100 0.00252 -0.00259 D39 3.13237 0.00003 0.00059 0.00091 0.00149 3.13387 D40 -3.13810 0.00001 0.00083 -0.00119 -0.00037 -3.13847 D41 -0.00062 -0.00004 -0.00011 -0.00128 -0.00139 -0.00201 D42 -0.00069 -0.00002 -0.00020 -0.00052 -0.00072 -0.00141 D43 3.13489 -0.00003 -0.00084 0.00059 -0.00025 3.13465 D44 -3.13819 0.00003 0.00073 -0.00043 0.00031 -3.13788 D45 -0.00260 0.00001 0.00010 0.00068 0.00078 -0.00183 Item Value Threshold Converged? Maximum Force 0.000408 0.000450 YES RMS Force 0.000080 0.000300 YES Maximum Displacement 0.010443 0.001800 NO RMS Displacement 0.002211 0.001200 NO Predicted change in Energy=-2.346126D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.040600 -0.000000 -0.052061 2 6 0 0.067395 0.000000 1.486359 3 5 0 1.486217 0.000000 2.120240 4 1 0 1.598074 0.000000 3.308694 5 1 0 2.480350 -0.000000 1.457265 6 1 0 -0.481244 0.857598 1.907829 7 1 0 -0.481244 -0.857598 1.907829 8 6 0 -1.463084 -0.000000 -0.561989 9 6 0 -2.144845 -1.198156 -0.787614 10 6 0 -3.467481 -1.201455 -1.218701 11 6 0 -4.134835 0.000000 -1.434558 12 6 0 -3.467481 1.201455 -1.218701 13 6 0 -2.144845 1.198156 -0.787614 14 1 0 -1.631867 2.141282 -0.628617 15 1 0 -3.975710 2.143277 -1.390708 16 1 0 -5.164092 0.000000 -1.773094 17 1 0 -3.975710 -2.143277 -1.390708 18 1 0 -1.631867 -2.141282 -0.628617 19 1 0 0.486031 -0.874485 -0.445182 20 1 0 0.486031 0.874485 -0.445182 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.542206 0.000000 3 B 2.655196 1.553983 0.000000 4 H 3.738975 2.379892 1.193706 0.000000 5 H 2.938240 2.413131 1.194922 2.050903 0.000000 6 H 2.184218 1.101869 2.156733 2.649804 3.116010 7 H 2.184218 1.101869 2.156733 2.649804 3.116010 8 C 1.511120 2.556970 3.986569 4.934864 4.430356 9 C 2.530703 3.391244 4.803728 5.676686 5.278966 10 C 3.814191 4.610444 6.093533 6.899323 6.631816 11 C 4.321349 5.117665 6.650776 7.440746 7.219648 12 C 3.814191 4.610444 6.093533 6.899323 6.631816 13 C 2.530703 3.391244 4.803728 5.676686 5.278966 14 H 2.729402 3.456256 4.675869 5.524494 5.083928 15 H 4.676612 5.405354 6.837620 7.599020 7.374639 16 H 5.404823 6.163804 7.706144 8.458810 8.298958 17 H 4.676612 5.405354 6.837620 7.599020 7.374639 18 H 2.729402 3.456256 4.675869 5.524494 5.083928 19 H 1.093896 2.161211 2.889029 4.011603 2.891598 20 H 1.093896 2.161211 2.889029 4.011603 2.891598 6 7 8 9 10 6 H 0.000000 7 H 1.715197 0.000000 8 C 2.792756 2.792756 0.000000 9 C 3.776123 3.185743 1.396883 0.000000 10 C 4.788789 4.337170 2.427421 1.391120 0.000000 11 C 5.025510 5.025510 2.810629 2.411260 1.391204 12 C 4.337170 4.788789 2.427421 2.773686 2.402909 13 C 3.185743 3.776123 1.396883 2.396312 2.773686 14 H 3.066812 4.092771 2.148957 3.382347 3.858960 15 H 4.974396 5.665412 3.404953 3.857586 3.387494 16 H 6.017785 6.017785 3.894128 3.394496 2.151588 17 H 5.665412 4.974396 3.404953 2.146869 1.083934 18 H 4.092771 3.066812 2.148957 1.085317 2.144983 19 H 3.077725 2.544124 2.139489 2.672738 4.041720 20 H 2.544124 3.077725 2.139489 3.366691 4.531900 11 12 13 14 15 11 C 0.000000 12 C 1.391204 0.000000 13 C 2.411260 1.391120 0.000000 14 H 3.391088 2.144983 1.085317 0.000000 15 H 2.149624 1.083934 2.146869 2.464627 0.000000 16 H 1.083502 2.151588 3.394496 4.286202 2.480344 17 H 2.149624 3.387494 3.857586 4.942857 4.286555 18 H 3.391088 3.858960 3.382347 4.282564 4.942857 19 H 4.805829 4.531900 3.366691 3.689714 5.468825 20 H 4.805829 4.041720 2.672738 2.474654 4.734024 16 17 18 19 20 16 H 0.000000 17 H 2.480344 0.000000 18 H 4.286202 2.464627 0.000000 19 H 5.869579 4.734024 2.474654 0.000000 20 H 5.869579 5.468825 3.689714 1.748970 0.000000 Stoichiometry C8H11B Framework group CS[SG(C4H3B),X(C4H8)] Deg. of freedom 31 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.326027 1.587036 0.000000 2 6 0 -1.103196 2.166451 0.000000 3 5 0 -1.266200 3.711860 0.000000 4 1 0 -2.361488 4.186497 0.000000 5 1 0 -0.327792 4.451609 0.000000 6 1 0 -1.673934 1.775427 -0.857598 7 1 0 -1.673934 1.775427 0.857598 8 6 0 0.370045 0.076557 -0.000000 9 6 0 0.373295 -0.641561 1.198156 10 6 0 0.373295 -2.032677 1.201455 11 6 0 0.371722 -2.734071 -0.000000 12 6 0 0.373295 -2.032677 -1.201455 13 6 0 0.373295 -0.641561 -1.198156 14 1 0 0.381090 -0.104565 -2.141282 15 1 0 0.379341 -2.569191 -2.143277 16 1 0 0.374641 -3.817569 -0.000000 17 1 0 0.379341 -2.569191 2.143277 18 1 0 0.381090 -0.104565 2.141282 19 1 0 0.862992 1.965921 0.874485 20 1 0 0.862992 1.965921 -0.874485 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4045049 0.8806555 0.7891974 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 202 symmetry adapted cartesian basis functions of A' symmetry. There are 125 symmetry adapted cartesian basis functions of A" symmetry. There are 188 symmetry adapted basis functions of A' symmetry. There are 121 symmetry adapted basis functions of A" symmetry. 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 388.8665411449 Hartrees. NAtoms= 20 NActive= 20 NUniq= 14 SFac= 2.04D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 309 RedAO= T EigKep= 2.19D-06 NBF= 188 121 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 188 121 Initial guess from the checkpoint file: "/scratch/webmo-1704971/272969/Gau-5194.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000000 -0.000730 Ang= -0.08 deg. Initial guess 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") (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") (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") (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') (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") (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") (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") (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") (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") (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") (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') (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") (A') (A') 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(RB3LYP) = -336.405215650 A.U. after 8 cycles NFock= 8 Conv=0.44D-08 -V/T= 2.0047 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.000119351 -0.000000000 -0.000015321 2 6 -0.000203483 0.000000000 0.000023594 3 5 0.000113962 -0.000000000 -0.000037954 4 1 -0.000047663 0.000000000 0.000034143 5 1 -0.000013370 0.000000000 0.000011972 6 1 0.000061480 0.000004338 -0.000015266 7 1 0.000061480 -0.000004338 -0.000015266 8 6 -0.000134969 0.000000000 -0.000017060 9 6 -0.000006189 0.000050474 0.000035881 10 6 0.000016281 0.000039447 0.000016652 11 6 0.000055978 -0.000000000 0.000023894 12 6 0.000016281 -0.000039447 0.000016652 13 6 -0.000006189 -0.000050474 0.000035881 14 1 0.000002064 -0.000008765 -0.000022057 15 1 0.000004525 -0.000012910 -0.000017243 16 1 0.000010079 -0.000000000 -0.000011832 17 1 0.000004525 0.000012910 -0.000017243 18 1 0.000002064 0.000008765 -0.000022057 19 1 -0.000028104 0.000005658 -0.000003684 20 1 -0.000028104 -0.000005658 -0.000003684 ------------------------------------------------------------------- Cartesian Forces: Max 0.000203483 RMS 0.000044882 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000077603 RMS 0.000024033 Search for a local minimum. Step number 6 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -2.57D-06 DEPred=-2.35D-06 R= 1.10D+00 TightC=F SS= 1.41D+00 RLast= 9.48D-03 DXNew= 8.5027D-01 2.8452D-02 Trust test= 1.10D+00 RLast= 9.48D-03 DXMaxT set to 5.06D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00237 0.00237 0.00369 0.00369 0.01296 Eigenvalues --- 0.01764 0.01765 0.01765 0.01765 0.01766 Eigenvalues --- 0.01792 0.01994 0.02724 0.03258 0.03787 Eigenvalues --- 0.04094 0.05148 0.07620 0.09472 0.12783 Eigenvalues --- 0.12913 0.13453 0.15841 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16013 0.19246 0.21473 Eigenvalues --- 0.22000 0.22006 0.23032 0.24989 0.25104 Eigenvalues --- 0.27653 0.28172 0.30303 0.31662 0.34678 Eigenvalues --- 0.34698 0.34698 0.34724 0.34771 0.34813 Eigenvalues --- 0.34813 0.34814 0.34877 0.38201 0.38511 Eigenvalues --- 0.41753 0.41790 0.41790 0.47721 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 RFO step: Lambda=-5.34411256D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.93753 0.08589 -0.01676 -0.00666 Iteration 1 RMS(Cart)= 0.00057929 RMS(Int)= 0.00000041 Iteration 2 RMS(Cart)= 0.00000035 RMS(Int)= 0.00000035 ClnCor: largest displacement from symmetrization is 1.77D-10 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91435 -0.00000 -0.00005 -0.00009 -0.00014 2.91421 R2 2.85560 0.00003 -0.00009 0.00033 0.00024 2.85584 R3 2.06716 -0.00002 0.00002 -0.00008 -0.00006 2.06711 R4 2.06716 -0.00002 0.00002 -0.00008 -0.00006 2.06711 R5 2.93660 0.00005 -0.00012 0.00034 0.00022 2.93683 R6 2.08223 -0.00003 0.00004 -0.00013 -0.00009 2.08214 R7 2.08223 -0.00003 0.00004 -0.00013 -0.00009 2.08214 R8 2.25578 0.00003 0.00006 -0.00012 -0.00006 2.25571 R9 2.25807 -0.00002 0.00008 -0.00033 -0.00025 2.25782 R10 2.63973 -0.00008 0.00001 -0.00019 -0.00017 2.63956 R11 2.63973 -0.00008 0.00001 -0.00019 -0.00017 2.63956 R12 2.62884 -0.00005 0.00000 -0.00009 -0.00009 2.62874 R13 2.05095 -0.00001 0.00001 -0.00003 -0.00003 2.05092 R14 2.62899 -0.00006 0.00001 -0.00013 -0.00012 2.62888 R15 2.04834 -0.00001 -0.00000 -0.00002 -0.00002 2.04832 R16 2.62899 -0.00006 0.00001 -0.00013 -0.00012 2.62888 R17 2.04752 -0.00001 -0.00000 -0.00001 -0.00001 2.04751 R18 2.62884 -0.00005 0.00000 -0.00009 -0.00009 2.62874 R19 2.04834 -0.00001 -0.00000 -0.00002 -0.00002 2.04832 R20 2.05095 -0.00001 0.00001 -0.00003 -0.00003 2.05092 A1 1.98509 -0.00003 0.00004 -0.00033 -0.00029 1.98480 A2 1.90158 0.00002 -0.00001 0.00023 0.00022 1.90180 A3 1.90158 0.00002 -0.00001 0.00023 0.00022 1.90180 A4 1.90913 -0.00000 0.00003 -0.00022 -0.00018 1.90895 A5 1.90913 -0.00000 0.00003 -0.00022 -0.00018 1.90895 A6 1.85267 0.00000 -0.00010 0.00035 0.00025 1.85291 A7 2.06104 0.00004 0.00015 0.00011 0.00026 2.06130 A8 1.92484 -0.00000 0.00004 0.00002 0.00006 1.92490 A9 1.92484 -0.00000 0.00004 0.00002 0.00006 1.92490 A10 1.87400 -0.00003 -0.00002 -0.00044 -0.00046 1.87354 A11 1.87400 -0.00003 -0.00002 -0.00044 -0.00046 1.87354 A12 1.78395 0.00003 -0.00025 0.00083 0.00058 1.78453 A13 2.08480 -0.00008 0.00000 -0.00068 -0.00067 2.08413 A14 2.13328 0.00004 0.00006 0.00044 0.00050 2.13378 A15 2.06511 0.00004 -0.00007 0.00024 0.00017 2.06528 A16 2.11056 -0.00001 0.00002 -0.00007 -0.00005 2.11051 A17 2.11056 -0.00001 0.00002 -0.00007 -0.00005 2.11051 A18 2.06170 0.00002 -0.00002 0.00015 0.00013 2.06182 A19 2.11311 -0.00001 0.00001 -0.00008 -0.00007 2.11304 A20 2.08405 0.00000 -0.00001 0.00004 0.00003 2.08408 A21 2.08601 0.00000 -0.00001 0.00004 0.00003 2.08604 A22 2.09684 -0.00000 0.00001 -0.00002 -0.00002 2.09682 A23 2.09097 0.00001 -0.00001 0.00007 0.00006 2.09103 A24 2.09537 -0.00001 0.00001 -0.00005 -0.00004 2.09533 A25 2.08476 0.00000 -0.00001 0.00006 0.00005 2.08481 A26 2.09920 -0.00000 0.00001 -0.00003 -0.00003 2.09918 A27 2.09920 -0.00000 0.00001 -0.00003 -0.00003 2.09918 A28 2.09684 -0.00000 0.00001 -0.00002 -0.00002 2.09682 A29 2.09537 -0.00001 0.00001 -0.00005 -0.00004 2.09533 A30 2.09097 0.00001 -0.00001 0.00007 0.00006 2.09103 A31 2.11311 -0.00001 0.00001 -0.00008 -0.00007 2.11304 A32 2.08405 0.00000 -0.00001 0.00004 0.00003 2.08408 A33 2.08601 0.00000 -0.00001 0.00004 0.00003 2.08604 D1 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 D2 -0.97871 -0.00002 0.00013 -0.00051 -0.00038 -0.97909 D3 0.97871 0.00002 -0.00013 0.00051 0.00038 0.97909 D4 1.00702 0.00001 -0.00007 0.00033 0.00027 1.00729 D5 -3.11328 -0.00001 0.00006 -0.00018 -0.00011 -3.11339 D6 -1.15586 0.00003 -0.00019 0.00084 0.00065 -1.15521 D7 -1.00702 -0.00001 0.00007 -0.00033 -0.00027 -1.00729 D8 1.15586 -0.00003 0.00019 -0.00084 -0.00065 1.15521 D9 3.11328 0.00001 -0.00006 0.00018 0.00011 3.11339 D10 -1.55605 -0.00001 -0.00017 -0.00039 -0.00055 -1.55660 D11 1.55605 0.00001 0.00017 0.00039 0.00055 1.55660 D12 0.57435 -0.00001 -0.00012 -0.00047 -0.00060 0.57375 D13 -2.59674 0.00001 0.00021 0.00030 0.00051 -2.59623 D14 2.59674 -0.00001 -0.00021 -0.00030 -0.00051 2.59623 D15 -0.57435 0.00001 0.00012 0.00047 0.00060 -0.57375 D16 3.14159 -0.00000 -0.00000 -0.00000 0.00000 3.14159 D17 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D18 0.95361 0.00000 -0.00015 0.00028 0.00013 0.95374 D19 -2.18798 0.00000 -0.00015 0.00028 0.00013 -2.18785 D20 -0.95361 -0.00000 0.00015 -0.00028 -0.00013 -0.95374 D21 2.18798 -0.00000 0.00015 -0.00028 -0.00013 2.18785 D22 3.10762 0.00002 0.00018 0.00108 0.00126 3.10889 D23 -0.03950 -0.00000 0.00017 0.00005 0.00022 -0.03929 D24 -0.00528 0.00001 -0.00014 0.00033 0.00019 -0.00509 D25 3.13078 -0.00001 -0.00016 -0.00070 -0.00086 3.12992 D26 -3.10762 -0.00002 -0.00018 -0.00108 -0.00126 -3.10889 D27 0.03950 0.00000 -0.00017 -0.00005 -0.00022 0.03929 D28 0.00528 -0.00001 0.00014 -0.00033 -0.00019 0.00509 D29 -3.13078 0.00001 0.00016 0.00070 0.00086 -3.12992 D30 0.00141 -0.00000 -0.00007 -0.00003 -0.00010 0.00131 D31 3.13788 -0.00002 0.00005 -0.00090 -0.00085 3.13703 D32 -3.13465 0.00002 -0.00006 0.00101 0.00095 -3.13369 D33 0.00183 0.00000 0.00007 0.00013 0.00020 0.00202 D34 0.00259 -0.00000 0.00029 -0.00029 -0.00000 0.00259 D35 3.13847 -0.00001 0.00003 -0.00067 -0.00064 3.13783 D36 -3.13387 0.00001 0.00016 0.00059 0.00075 -3.13311 D37 0.00201 0.00000 -0.00010 0.00021 0.00011 0.00212 D38 -0.00259 0.00000 -0.00029 0.00029 0.00000 -0.00259 D39 3.13387 -0.00001 -0.00016 -0.00059 -0.00075 3.13311 D40 -3.13847 0.00001 -0.00003 0.00067 0.00064 -3.13783 D41 -0.00201 -0.00000 0.00010 -0.00021 -0.00011 -0.00212 D42 -0.00141 0.00000 0.00007 0.00003 0.00010 -0.00131 D43 3.13465 -0.00002 0.00006 -0.00101 -0.00095 3.13369 D44 -3.13788 0.00002 -0.00005 0.00090 0.00085 -3.13703 D45 -0.00183 -0.00000 -0.00007 -0.00013 -0.00020 -0.00202 Item Value Threshold Converged? Maximum Force 0.000078 0.000450 YES RMS Force 0.000024 0.000300 YES Maximum Displacement 0.002215 0.001800 NO RMS Displacement 0.000579 0.001200 YES Predicted change in Energy=-2.670568D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.040761 -0.000000 -0.052003 2 6 0 0.067752 0.000000 1.486307 3 5 0 1.486734 0.000000 2.120124 4 1 0 1.597881 0.000000 3.308611 5 1 0 2.481035 -0.000000 1.457639 6 1 0 -0.480377 0.857764 1.907983 7 1 0 -0.480377 -0.857764 1.907983 8 6 0 -1.463684 -0.000000 -0.561082 9 6 0 -2.145263 -1.198124 -0.786867 10 6 0 -3.467657 -1.201417 -1.218544 11 6 0 -4.134855 0.000000 -1.434689 12 6 0 -3.467657 1.201417 -1.218544 13 6 0 -2.145263 1.198124 -0.786867 14 1 0 -1.632064 2.141215 -0.628484 15 1 0 -3.975641 2.143191 -1.391472 16 1 0 -5.163764 0.000000 -1.774266 17 1 0 -3.975641 -2.143191 -1.391472 18 1 0 -1.632064 -2.141215 -0.628484 19 1 0 0.485431 -0.874543 -0.445502 20 1 0 0.485431 0.874543 -0.445502 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.542133 0.000000 3 B 2.655443 1.554102 0.000000 4 H 3.738833 2.379514 1.193673 0.000000 5 H 2.939128 2.413453 1.194789 2.050867 0.000000 6 H 2.184163 1.101824 2.156452 2.648900 3.115851 7 H 2.184163 1.101824 2.156452 2.648900 3.115851 8 C 1.511248 2.556775 3.986706 4.934339 4.431257 9 C 2.530703 3.391203 4.803905 5.676228 5.279768 10 C 3.814163 4.610720 6.093939 6.899145 6.632669 11 C 4.321276 5.118020 6.651237 7.440642 7.220496 12 C 3.814163 4.610720 6.093939 6.899145 6.632669 13 C 2.530703 3.391203 4.803905 5.676228 5.279768 14 H 2.729355 3.456373 4.676168 5.524315 5.084712 15 H 4.676615 5.405915 6.838283 7.599223 7.375593 16 H 5.404753 6.164422 7.706841 8.459048 8.299890 17 H 4.676615 5.405915 6.838283 7.599223 7.375593 18 H 2.729355 3.456373 4.676168 5.524315 5.084712 19 H 1.093866 2.161288 2.889614 4.011949 2.892959 20 H 1.093866 2.161288 2.889614 4.011949 2.892959 6 7 8 9 10 6 H 0.000000 7 H 1.715528 0.000000 8 C 2.792657 2.792657 0.000000 9 C 3.776339 3.185892 1.396793 0.000000 10 C 4.789493 4.337869 2.427256 1.391072 0.000000 11 C 5.026373 5.026373 2.810400 2.411151 1.391142 12 C 4.337869 4.789493 2.427256 2.773602 2.402834 13 C 3.185892 3.776339 1.396793 2.396247 2.773602 14 H 3.067131 4.093155 2.148883 3.382254 3.858855 15 H 4.975500 5.666481 3.404813 3.857488 3.387382 16 H 6.019040 6.019040 3.893894 3.394378 2.151513 17 H 5.666481 4.975500 3.404813 2.146854 1.083924 18 H 4.093155 3.067131 2.148883 1.085302 2.144946 19 H 3.077753 2.544004 2.139446 2.672412 4.041206 20 H 2.544004 3.077753 2.139446 3.366456 4.531457 11 12 13 14 15 11 C 0.000000 12 C 1.391142 0.000000 13 C 2.411151 1.391072 0.000000 14 H 3.390978 2.144946 1.085302 0.000000 15 H 2.149532 1.083924 2.146854 2.464652 0.000000 16 H 1.083497 2.151513 3.394378 4.286085 2.480209 17 H 2.149532 3.387382 3.857488 4.942737 4.286383 18 H 3.390978 3.858855 3.382254 4.282430 4.942737 19 H 4.805243 4.531457 3.366456 3.689453 5.468340 20 H 4.805243 4.041206 2.672412 2.474212 4.733444 16 17 18 19 20 16 H 0.000000 17 H 2.480209 0.000000 18 H 4.286085 2.464652 0.000000 19 H 5.868888 4.733444 2.474212 0.000000 20 H 5.868888 5.468340 3.689453 1.749085 0.000000 Stoichiometry C8H11B Framework group CS[SG(C4H3B),X(C4H8)] Deg. of freedom 31 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.326861 1.586781 0.000000 2 6 0 -1.101832 2.167306 0.000000 3 5 0 -1.264021 3.712921 0.000000 4 1 0 -2.359343 4.187393 0.000000 5 1 0 -0.325690 4.452554 0.000000 6 1 0 -1.672786 1.777091 -0.857764 7 1 0 -1.672786 1.777091 0.857764 8 6 0 0.369246 0.076128 -0.000000 9 6 0 0.372377 -0.641869 1.198124 10 6 0 0.372377 -2.032937 1.201417 11 6 0 0.370807 -2.734271 -0.000000 12 6 0 0.372377 -2.032937 -1.201417 13 6 0 0.372377 -0.641869 -1.198124 14 1 0 0.381068 -0.104856 -2.141215 15 1 0 0.379131 -2.569506 -2.143191 16 1 0 0.374329 -3.817763 -0.000000 17 1 0 0.379131 -2.569506 2.143191 18 1 0 0.381068 -0.104856 2.141215 19 1 0 0.864221 1.964885 0.874543 20 1 0 0.864221 1.964885 -0.874543 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4057930 0.8805950 0.7891187 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 202 symmetry adapted cartesian basis functions of A' symmetry. There are 125 symmetry adapted cartesian basis functions of A" symmetry. There are 188 symmetry adapted basis functions of A' symmetry. There are 121 symmetry adapted basis functions of A" symmetry. 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 388.8718634427 Hartrees. NAtoms= 20 NActive= 20 NUniq= 14 SFac= 2.04D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 309 RedAO= T EigKep= 2.19D-06 NBF= 188 121 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 188 121 Initial guess from the checkpoint file: "/scratch/webmo-1704971/272969/Gau-5194.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000000 -0.000000 0.000257 Ang= 0.03 deg. Initial guess 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") (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") (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") (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') (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") (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") (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") (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") (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") (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") (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') (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") (A') (A') 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(RB3LYP) = -336.405215871 A.U. after 7 cycles NFock= 7 Conv=0.51D-08 -V/T= 2.0047 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.000013864 0.000000000 -0.000001738 2 6 -0.000035103 0.000000000 0.000026841 3 5 0.000006990 -0.000000000 -0.000021998 4 1 -0.000015990 0.000000000 0.000052674 5 1 0.000023474 -0.000000000 -0.000027892 6 1 0.000012642 -0.000004772 -0.000004473 7 1 0.000012642 0.000004772 -0.000004473 8 6 0.000020750 -0.000000000 -0.000029432 9 6 -0.000003425 0.000007585 -0.000000401 10 6 0.000002392 -0.000002826 -0.000001437 11 6 0.000001254 -0.000000000 -0.000005226 12 6 0.000002392 0.000002826 -0.000001437 13 6 -0.000003425 -0.000007585 -0.000000401 14 1 -0.000001545 0.000000275 0.000004900 15 1 -0.000001981 -0.000003057 0.000004193 16 1 0.000000472 0.000000000 0.000001452 17 1 -0.000001981 0.000003057 0.000004193 18 1 -0.000001545 -0.000000275 0.000004900 19 1 -0.000002074 0.000003010 -0.000000122 20 1 -0.000002074 -0.000003010 -0.000000122 ------------------------------------------------------------------- Cartesian Forces: Max 0.000052674 RMS 0.000012305 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000050546 RMS 0.000008276 Search for a local minimum. Step number 7 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= -2.22D-07 DEPred=-2.67D-07 R= 8.30D-01 Trust test= 8.30D-01 RLast= 3.95D-03 DXMaxT set to 5.06D-01 ITU= 0 1 1 1 1 1 0 Eigenvalues --- 0.00237 0.00237 0.00369 0.00369 0.01370 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01768 Eigenvalues --- 0.01795 0.02281 0.02734 0.03258 0.03789 Eigenvalues --- 0.03962 0.05189 0.07126 0.09481 0.12642 Eigenvalues --- 0.12911 0.13453 0.15469 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16010 0.19272 0.21981 Eigenvalues --- 0.22000 0.22023 0.23106 0.24989 0.25132 Eigenvalues --- 0.27849 0.28246 0.30468 0.31568 0.34435 Eigenvalues --- 0.34698 0.34698 0.34702 0.34767 0.34813 Eigenvalues --- 0.34813 0.34815 0.34873 0.38201 0.38502 Eigenvalues --- 0.41739 0.41790 0.41790 0.45963 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 3 RFO step: Lambda=-4.24222192D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.87716 0.17312 -0.05733 0.00421 0.00284 Iteration 1 RMS(Cart)= 0.00012490 RMS(Int)= 0.00000014 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000014 ClnCor: largest displacement from symmetrization is 1.86D-11 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91421 0.00002 0.00001 0.00005 0.00006 2.91427 R2 2.85584 -0.00001 0.00004 -0.00006 -0.00002 2.85583 R3 2.06711 -0.00000 -0.00000 -0.00001 -0.00001 2.06710 R4 2.06711 -0.00000 -0.00000 -0.00001 -0.00001 2.06710 R5 2.93683 0.00001 0.00003 0.00002 0.00006 2.93688 R6 2.08214 -0.00001 -0.00000 -0.00003 -0.00004 2.08211 R7 2.08214 -0.00001 -0.00000 -0.00003 -0.00004 2.08211 R8 2.25571 0.00005 -0.00006 0.00020 0.00015 2.25586 R9 2.25782 0.00004 -0.00005 0.00015 0.00010 2.25792 R10 2.63956 -0.00000 0.00002 -0.00003 -0.00001 2.63954 R11 2.63956 -0.00000 0.00002 -0.00003 -0.00001 2.63954 R12 2.62874 -0.00000 0.00002 -0.00002 -0.00001 2.62874 R13 2.05092 0.00000 0.00000 -0.00000 -0.00000 2.05092 R14 2.62888 -0.00000 0.00001 -0.00003 -0.00001 2.62887 R15 2.04832 -0.00000 0.00000 -0.00001 -0.00001 2.04831 R16 2.62888 -0.00000 0.00001 -0.00003 -0.00001 2.62887 R17 2.04751 -0.00000 0.00000 -0.00001 -0.00000 2.04751 R18 2.62874 -0.00000 0.00002 -0.00002 -0.00001 2.62874 R19 2.04832 -0.00000 0.00000 -0.00001 -0.00001 2.04831 R20 2.05092 0.00000 0.00000 -0.00000 -0.00000 2.05092 A1 1.98480 0.00001 -0.00000 0.00005 0.00005 1.98485 A2 1.90180 -0.00000 -0.00001 0.00001 0.00000 1.90180 A3 1.90180 -0.00000 -0.00001 0.00001 0.00000 1.90180 A4 1.90895 -0.00001 -0.00001 -0.00002 -0.00003 1.90892 A5 1.90895 -0.00001 -0.00001 -0.00002 -0.00003 1.90892 A6 1.85291 0.00000 0.00003 -0.00004 -0.00001 1.85291 A7 2.06130 0.00000 -0.00005 0.00003 -0.00002 2.06128 A8 1.92490 0.00000 -0.00002 0.00003 0.00001 1.92492 A9 1.92490 0.00000 -0.00002 0.00003 0.00001 1.92492 A10 1.87354 -0.00000 0.00003 -0.00008 -0.00005 1.87349 A11 1.87354 -0.00000 0.00003 -0.00008 -0.00005 1.87349 A12 1.78453 0.00000 0.00005 0.00005 0.00011 1.78463 A13 2.08413 -0.00002 0.00004 -0.00018 -0.00014 2.08399 A14 2.13378 -0.00000 -0.00004 0.00003 -0.00000 2.13377 A15 2.06528 0.00002 -0.00001 0.00015 0.00014 2.06542 A16 2.11051 0.00000 -0.00001 0.00001 0.00000 2.11052 A17 2.11051 0.00000 -0.00001 0.00001 0.00000 2.11052 A18 2.06182 -0.00000 0.00001 -0.00002 -0.00001 2.06181 A19 2.11304 0.00000 -0.00000 0.00002 0.00001 2.11305 A20 2.08408 -0.00000 0.00000 -0.00001 -0.00000 2.08408 A21 2.08604 -0.00000 0.00000 -0.00001 -0.00001 2.08603 A22 2.09682 -0.00000 -0.00000 -0.00000 -0.00000 2.09682 A23 2.09103 0.00000 0.00000 0.00001 0.00001 2.09104 A24 2.09533 -0.00000 0.00000 -0.00001 -0.00001 2.09531 A25 2.08481 -0.00000 0.00000 -0.00001 -0.00000 2.08481 A26 2.09918 0.00000 -0.00000 0.00000 0.00000 2.09918 A27 2.09918 0.00000 -0.00000 0.00000 0.00000 2.09918 A28 2.09682 -0.00000 -0.00000 -0.00000 -0.00000 2.09682 A29 2.09533 -0.00000 0.00000 -0.00001 -0.00001 2.09531 A30 2.09103 0.00000 0.00000 0.00001 0.00001 2.09104 A31 2.11304 0.00000 -0.00000 0.00002 0.00001 2.11305 A32 2.08408 -0.00000 0.00000 -0.00001 -0.00000 2.08408 A33 2.08604 -0.00000 0.00000 -0.00001 -0.00001 2.08603 D1 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D2 -0.97909 -0.00000 -0.00002 -0.00005 -0.00007 -0.97916 D3 0.97909 0.00000 0.00002 0.00005 0.00007 0.97916 D4 1.00729 -0.00000 0.00002 -0.00002 -0.00000 1.00729 D5 -3.11339 -0.00000 -0.00000 -0.00007 -0.00007 -3.11347 D6 -1.15521 0.00000 0.00004 0.00003 0.00007 -1.15514 D7 -1.00729 0.00000 -0.00002 0.00002 0.00000 -1.00729 D8 1.15521 -0.00000 -0.00004 -0.00003 -0.00007 1.15514 D9 3.11339 0.00000 0.00000 0.00007 0.00007 3.11347 D10 -1.55660 0.00000 0.00017 0.00004 0.00021 -1.55639 D11 1.55660 -0.00000 -0.00017 -0.00004 -0.00021 1.55639 D12 0.57375 0.00001 0.00015 0.00008 0.00023 0.57398 D13 -2.59623 -0.00000 -0.00018 -0.00001 -0.00019 -2.59642 D14 2.59623 0.00000 0.00018 0.00001 0.00019 2.59642 D15 -0.57375 -0.00001 -0.00015 -0.00008 -0.00023 -0.57398 D16 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D17 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D18 0.95374 0.00000 0.00004 -0.00000 0.00004 0.95378 D19 -2.18785 0.00000 0.00004 -0.00000 0.00004 -2.18781 D20 -0.95374 -0.00000 -0.00004 0.00000 -0.00004 -0.95378 D21 2.18785 -0.00000 -0.00004 0.00000 -0.00004 2.18781 D22 3.10889 -0.00001 -0.00029 0.00003 -0.00025 3.10863 D23 -0.03929 -0.00000 -0.00013 -0.00001 -0.00014 -0.03942 D24 -0.00509 0.00000 0.00004 0.00012 0.00016 -0.00494 D25 3.12992 0.00001 0.00020 0.00007 0.00027 3.13019 D26 -3.10889 0.00001 0.00029 -0.00003 0.00025 -3.10863 D27 0.03929 0.00000 0.00013 0.00001 0.00014 0.03942 D28 0.00509 -0.00000 -0.00004 -0.00012 -0.00016 0.00494 D29 -3.12992 -0.00001 -0.00020 -0.00007 -0.00027 -3.13019 D30 0.00131 0.00000 0.00006 -0.00011 -0.00006 0.00125 D31 3.13703 0.00000 0.00009 0.00000 0.00009 3.13712 D32 -3.13369 -0.00000 -0.00010 -0.00007 -0.00017 -3.13387 D33 0.00202 -0.00000 -0.00007 0.00005 -0.00002 0.00200 D34 0.00259 -0.00000 -0.00015 0.00011 -0.00004 0.00255 D35 3.13783 0.00000 0.00009 0.00001 0.00010 3.13793 D36 -3.13311 -0.00001 -0.00018 -0.00001 -0.00020 -3.13331 D37 0.00212 -0.00000 0.00006 -0.00011 -0.00005 0.00207 D38 -0.00259 0.00000 0.00015 -0.00011 0.00004 -0.00255 D39 3.13311 0.00001 0.00018 0.00001 0.00020 3.13331 D40 -3.13783 -0.00000 -0.00009 -0.00001 -0.00010 -3.13793 D41 -0.00212 0.00000 -0.00006 0.00011 0.00005 -0.00207 D42 -0.00131 -0.00000 -0.00006 0.00011 0.00006 -0.00125 D43 3.13369 0.00000 0.00010 0.00007 0.00017 3.13387 D44 -3.13703 -0.00000 -0.00009 -0.00000 -0.00009 -3.13712 D45 -0.00202 0.00000 0.00007 -0.00005 0.00002 -0.00200 Item Value Threshold Converged? Maximum Force 0.000051 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.000553 0.001800 YES RMS Displacement 0.000125 0.001200 YES Predicted change in Energy=-2.116288D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5421 -DE/DX = 0.0 ! ! R2 R(1,8) 1.5112 -DE/DX = 0.0 ! ! R3 R(1,19) 1.0939 -DE/DX = 0.0 ! ! R4 R(1,20) 1.0939 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5541 -DE/DX = 0.0 ! ! R6 R(2,6) 1.1018 -DE/DX = 0.0 ! ! R7 R(2,7) 1.1018 -DE/DX = 0.0 ! ! R8 R(3,4) 1.1937 -DE/DX = 0.0001 ! ! R9 R(3,5) 1.1948 -DE/DX = 0.0 ! ! R10 R(8,9) 1.3968 -DE/DX = 0.0 ! ! R11 R(8,13) 1.3968 -DE/DX = 0.0 ! ! R12 R(9,10) 1.3911 -DE/DX = 0.0 ! ! R13 R(9,18) 1.0853 -DE/DX = 0.0 ! ! R14 R(10,11) 1.3911 -DE/DX = 0.0 ! ! R15 R(10,17) 1.0839 -DE/DX = 0.0 ! ! R16 R(11,12) 1.3911 -DE/DX = 0.0 ! ! R17 R(11,16) 1.0835 -DE/DX = 0.0 ! ! R18 R(12,13) 1.3911 -DE/DX = 0.0 ! ! R19 R(12,15) 1.0839 -DE/DX = 0.0 ! ! R20 R(13,14) 1.0853 -DE/DX = 0.0 ! ! A1 A(2,1,8) 113.7207 -DE/DX = 0.0 ! ! A2 A(2,1,19) 108.9651 -DE/DX = 0.0 ! ! A3 A(2,1,20) 108.9651 -DE/DX = 0.0 ! ! A4 A(8,1,19) 109.3747 -DE/DX = 0.0 ! ! A5 A(8,1,20) 109.3747 -DE/DX = 0.0 ! ! A6 A(19,1,20) 106.1642 -DE/DX = 0.0 ! ! A7 A(1,2,3) 118.1039 -DE/DX = 0.0 ! ! A8 A(1,2,6) 110.2889 -DE/DX = 0.0 ! ! A9 A(1,2,7) 110.2889 -DE/DX = 0.0 ! ! A10 A(3,2,6) 107.3459 -DE/DX = 0.0 ! ! A11 A(3,2,7) 107.3459 -DE/DX = 0.0 ! ! A12 A(6,2,7) 102.2459 -DE/DX = 0.0 ! ! A13 A(2,3,4) 119.4117 -DE/DX = 0.0 ! ! A14 A(2,3,5) 122.2563 -DE/DX = 0.0 ! ! A15 A(4,3,5) 118.332 -DE/DX = 0.0 ! ! A16 A(1,8,9) 120.9235 -DE/DX = 0.0 ! ! A17 A(1,8,13) 120.9235 -DE/DX = 0.0 ! ! A18 A(9,8,13) 118.1337 -DE/DX = 0.0 ! ! A19 A(8,9,10) 121.0685 -DE/DX = 0.0 ! ! A20 A(8,9,18) 119.4092 -DE/DX = 0.0 ! ! A21 A(10,9,18) 119.5213 -DE/DX = 0.0 ! ! A22 A(9,10,11) 120.1388 -DE/DX = 0.0 ! ! A23 A(9,10,17) 119.807 -DE/DX = 0.0 ! ! A24 A(11,10,17) 120.0533 -DE/DX = 0.0 ! ! A25 A(10,11,12) 119.4509 -DE/DX = 0.0 ! ! A26 A(10,11,16) 120.274 -DE/DX = 0.0 ! ! A27 A(12,11,16) 120.274 -DE/DX = 0.0 ! ! A28 A(11,12,13) 120.1388 -DE/DX = 0.0 ! ! A29 A(11,12,15) 120.0533 -DE/DX = 0.0 ! ! A30 A(13,12,15) 119.807 -DE/DX = 0.0 ! ! A31 A(8,13,12) 121.0685 -DE/DX = 0.0 ! ! A32 A(8,13,14) 119.4092 -DE/DX = 0.0 ! ! A33 A(12,13,14) 119.5213 -DE/DX = 0.0 ! ! D1 D(8,1,2,3) 180.0 -DE/DX = 0.0 ! ! D2 D(8,1,2,6) -56.0978 -DE/DX = 0.0 ! ! D3 D(8,1,2,7) 56.0978 -DE/DX = 0.0 ! ! D4 D(19,1,2,3) 57.7134 -DE/DX = 0.0 ! ! D5 D(19,1,2,6) -178.3843 -DE/DX = 0.0 ! ! D6 D(19,1,2,7) -66.1888 -DE/DX = 0.0 ! ! D7 D(20,1,2,3) -57.7134 -DE/DX = 0.0 ! ! D8 D(20,1,2,6) 66.1888 -DE/DX = 0.0 ! ! D9 D(20,1,2,7) 178.3843 -DE/DX = 0.0 ! ! D10 D(2,1,8,9) -89.1867 -DE/DX = 0.0 ! ! D11 D(2,1,8,13) 89.1867 -DE/DX = 0.0 ! ! D12 D(19,1,8,9) 32.8735 -DE/DX = 0.0 ! ! D13 D(19,1,8,13) -148.7531 -DE/DX = 0.0 ! ! D14 D(20,1,8,9) 148.7531 -DE/DX = 0.0 ! ! D15 D(20,1,8,13) -32.8735 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) 180.0 -DE/DX = 0.0 ! ! D17 D(1,2,3,5) 0.0 -DE/DX = 0.0 ! ! D18 D(6,2,3,4) 54.6453 -DE/DX = 0.0 ! ! D19 D(6,2,3,5) -125.3547 -DE/DX = 0.0 ! ! D20 D(7,2,3,4) -54.6453 -DE/DX = 0.0 ! ! D21 D(7,2,3,5) 125.3547 -DE/DX = 0.0 ! ! D22 D(1,8,9,10) 178.1261 -DE/DX = 0.0 ! ! D23 D(1,8,9,18) -2.2509 -DE/DX = 0.0 ! ! D24 D(13,8,9,10) -0.2917 -DE/DX = 0.0 ! ! D25 D(13,8,9,18) 179.3314 -DE/DX = 0.0 ! ! D26 D(1,8,13,12) -178.1261 -DE/DX = 0.0 ! ! D27 D(1,8,13,14) 2.2509 -DE/DX = 0.0 ! ! D28 D(9,8,13,12) 0.2917 -DE/DX = 0.0 ! ! D29 D(9,8,13,14) -179.3314 -DE/DX = 0.0 ! ! D30 D(8,9,10,11) 0.0752 -DE/DX = 0.0 ! ! D31 D(8,9,10,17) 179.7385 -DE/DX = 0.0 ! ! D32 D(18,9,10,11) -179.5475 -DE/DX = 0.0 ! ! D33 D(18,9,10,17) 0.1159 -DE/DX = 0.0 ! ! D34 D(9,10,11,12) 0.1483 -DE/DX = 0.0 ! ! D35 D(9,10,11,16) 179.7842 -DE/DX = 0.0 ! ! D36 D(17,10,11,12) -179.5142 -DE/DX = 0.0 ! ! D37 D(17,10,11,16) 0.1217 -DE/DX = 0.0 ! ! D38 D(10,11,12,13) -0.1483 -DE/DX = 0.0 ! ! D39 D(10,11,12,15) 179.5142 -DE/DX = 0.0 ! ! D40 D(16,11,12,13) -179.7842 -DE/DX = 0.0 ! ! D41 D(16,11,12,15) -0.1217 -DE/DX = 0.0 ! ! D42 D(11,12,13,8) -0.0752 -DE/DX = 0.0 ! ! D43 D(11,12,13,14) 179.5475 -DE/DX = 0.0 ! ! D44 D(15,12,13,8) -179.7385 -DE/DX = 0.0 ! ! D45 D(15,12,13,14) -0.1159 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.040761 -0.000000 -0.052003 2 6 0 0.067752 0.000000 1.486307 3 5 0 1.486734 0.000000 2.120124 4 1 0 1.597881 0.000000 3.308611 5 1 0 2.481035 -0.000000 1.457639 6 1 0 -0.480377 0.857764 1.907983 7 1 0 -0.480377 -0.857764 1.907983 8 6 0 -1.463684 -0.000000 -0.561082 9 6 0 -2.145263 -1.198124 -0.786867 10 6 0 -3.467657 -1.201417 -1.218544 11 6 0 -4.134855 0.000000 -1.434689 12 6 0 -3.467657 1.201417 -1.218544 13 6 0 -2.145263 1.198124 -0.786867 14 1 0 -1.632064 2.141215 -0.628484 15 1 0 -3.975641 2.143191 -1.391472 16 1 0 -5.163764 0.000000 -1.774266 17 1 0 -3.975641 -2.143191 -1.391472 18 1 0 -1.632064 -2.141215 -0.628484 19 1 0 0.485431 -0.874543 -0.445502 20 1 0 0.485431 0.874543 -0.445502 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.542133 0.000000 3 B 2.655443 1.554102 0.000000 4 H 3.738833 2.379514 1.193673 0.000000 5 H 2.939128 2.413453 1.194789 2.050867 0.000000 6 H 2.184163 1.101824 2.156452 2.648900 3.115851 7 H 2.184163 1.101824 2.156452 2.648900 3.115851 8 C 1.511248 2.556775 3.986706 4.934339 4.431257 9 C 2.530703 3.391203 4.803905 5.676228 5.279768 10 C 3.814163 4.610720 6.093939 6.899145 6.632669 11 C 4.321276 5.118020 6.651237 7.440642 7.220496 12 C 3.814163 4.610720 6.093939 6.899145 6.632669 13 C 2.530703 3.391203 4.803905 5.676228 5.279768 14 H 2.729355 3.456373 4.676168 5.524315 5.084712 15 H 4.676615 5.405915 6.838283 7.599223 7.375593 16 H 5.404753 6.164422 7.706841 8.459048 8.299890 17 H 4.676615 5.405915 6.838283 7.599223 7.375593 18 H 2.729355 3.456373 4.676168 5.524315 5.084712 19 H 1.093866 2.161288 2.889614 4.011949 2.892959 20 H 1.093866 2.161288 2.889614 4.011949 2.892959 6 7 8 9 10 6 H 0.000000 7 H 1.715528 0.000000 8 C 2.792657 2.792657 0.000000 9 C 3.776339 3.185892 1.396793 0.000000 10 C 4.789493 4.337869 2.427256 1.391072 0.000000 11 C 5.026373 5.026373 2.810400 2.411151 1.391142 12 C 4.337869 4.789493 2.427256 2.773602 2.402834 13 C 3.185892 3.776339 1.396793 2.396247 2.773602 14 H 3.067131 4.093155 2.148883 3.382254 3.858855 15 H 4.975500 5.666481 3.404813 3.857488 3.387382 16 H 6.019040 6.019040 3.893894 3.394378 2.151513 17 H 5.666481 4.975500 3.404813 2.146854 1.083924 18 H 4.093155 3.067131 2.148883 1.085302 2.144946 19 H 3.077753 2.544004 2.139446 2.672412 4.041206 20 H 2.544004 3.077753 2.139446 3.366456 4.531457 11 12 13 14 15 11 C 0.000000 12 C 1.391142 0.000000 13 C 2.411151 1.391072 0.000000 14 H 3.390978 2.144946 1.085302 0.000000 15 H 2.149532 1.083924 2.146854 2.464652 0.000000 16 H 1.083497 2.151513 3.394378 4.286085 2.480209 17 H 2.149532 3.387382 3.857488 4.942737 4.286383 18 H 3.390978 3.858855 3.382254 4.282430 4.942737 19 H 4.805243 4.531457 3.366456 3.689453 5.468340 20 H 4.805243 4.041206 2.672412 2.474212 4.733444 16 17 18 19 20 16 H 0.000000 17 H 2.480209 0.000000 18 H 4.286085 2.464652 0.000000 19 H 5.868888 4.733444 2.474212 0.000000 20 H 5.868888 5.468340 3.689453 1.749085 0.000000 Stoichiometry C8H11B Framework group CS[SG(C4H3B),X(C4H8)] Deg. of freedom 31 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.326861 1.586781 0.000000 2 6 0 -1.101832 2.167306 0.000000 3 5 0 -1.264021 3.712921 0.000000 4 1 0 -2.359343 4.187393 0.000000 5 1 0 -0.325690 4.452554 0.000000 6 1 0 -1.672786 1.777091 -0.857764 7 1 0 -1.672786 1.777091 0.857764 8 6 0 0.369246 0.076128 -0.000000 9 6 0 0.372377 -0.641869 1.198124 10 6 0 0.372377 -2.032937 1.201417 11 6 0 0.370807 -2.734271 -0.000000 12 6 0 0.372377 -2.032937 -1.201417 13 6 0 0.372377 -0.641869 -1.198124 14 1 0 0.381068 -0.104856 -2.141215 15 1 0 0.379131 -2.569506 -2.143191 16 1 0 0.374329 -3.817763 -0.000000 17 1 0 0.379131 -2.569506 2.143191 18 1 0 0.381068 -0.104856 2.141215 19 1 0 0.864221 1.964885 0.874543 20 1 0 0.864221 1.964885 -0.874543 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4057930 0.8805950 0.7891187 ********************************************************************** 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") (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") (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") (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') (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") (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") (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") (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") (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") (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") (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') (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") (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -10.18098 -10.17513 -10.17448 -10.17442 -10.17234 Alpha occ. eigenvalues -- -10.17221 -10.17217 -10.15839 -6.74860 -0.86290 Alpha occ. eigenvalues -- -0.79183 -0.74919 -0.72942 -0.64429 -0.60984 Alpha occ. eigenvalues -- -0.58332 -0.51696 -0.49328 -0.47377 -0.45813 Alpha occ. eigenvalues -- -0.43055 -0.42218 -0.42109 -0.40485 -0.36882 Alpha occ. eigenvalues -- -0.35996 -0.35727 -0.33997 -0.32736 -0.32076 Alpha occ. eigenvalues -- -0.25771 -0.24848 Alpha virt. eigenvalues -- -0.06039 -0.01529 -0.01472 -0.00165 0.01337 Alpha virt. eigenvalues -- 0.01871 0.02269 0.03053 0.04008 0.04524 Alpha virt. eigenvalues -- 0.04887 0.05609 0.06346 0.07011 0.07316 Alpha virt. eigenvalues -- 0.07763 0.09231 0.09265 0.10762 0.10961 Alpha virt. eigenvalues -- 0.11576 0.11920 0.12987 0.13742 0.14105 Alpha virt. eigenvalues -- 0.14493 0.15215 0.15930 0.16385 0.17438 Alpha virt. eigenvalues -- 0.18080 0.18230 0.18294 0.18530 0.19967 Alpha virt. eigenvalues -- 0.20013 0.20195 0.20514 0.21543 0.22054 Alpha virt. eigenvalues -- 0.22301 0.23252 0.23514 0.23745 0.24063 Alpha virt. eigenvalues -- 0.24846 0.25347 0.25440 0.26908 0.27625 Alpha virt. eigenvalues -- 0.28387 0.28970 0.30189 0.32393 0.33364 Alpha virt. eigenvalues -- 0.34046 0.34291 0.35014 0.38685 0.39226 Alpha virt. eigenvalues -- 0.41089 0.42334 0.44308 0.44903 0.46227 Alpha virt. eigenvalues -- 0.47933 0.49703 0.49885 0.50808 0.51977 Alpha virt. eigenvalues -- 0.52059 0.52646 0.54005 0.54264 0.54727 Alpha virt. eigenvalues -- 0.55396 0.55635 0.55993 0.56288 0.58898 Alpha virt. eigenvalues -- 0.61014 0.61293 0.63094 0.63501 0.63858 Alpha virt. eigenvalues -- 0.64377 0.64657 0.65145 0.65333 0.67330 Alpha virt. eigenvalues -- 0.67714 0.69093 0.69855 0.71114 0.73233 Alpha virt. eigenvalues -- 0.73795 0.75258 0.76322 0.77104 0.78061 Alpha virt. eigenvalues -- 0.78937 0.79091 0.80133 0.81368 0.81423 Alpha virt. eigenvalues -- 0.83184 0.83541 0.83920 0.85051 0.86325 Alpha virt. eigenvalues -- 0.86610 0.87934 0.89611 0.91827 0.93989 Alpha virt. eigenvalues -- 0.95358 0.99449 1.00896 1.04826 1.07036 Alpha virt. eigenvalues -- 1.09970 1.10701 1.11856 1.14488 1.18648 Alpha virt. eigenvalues -- 1.19969 1.20937 1.23704 1.26203 1.27840 Alpha virt. eigenvalues -- 1.30343 1.32572 1.32723 1.33545 1.33648 Alpha virt. eigenvalues -- 1.36147 1.36381 1.37131 1.40105 1.42342 Alpha virt. eigenvalues -- 1.45029 1.48724 1.50956 1.53041 1.54765 Alpha virt. eigenvalues -- 1.57594 1.59351 1.59797 1.61574 1.63178 Alpha virt. eigenvalues -- 1.64797 1.68385 1.72246 1.74075 1.75883 Alpha virt. eigenvalues -- 1.76608 1.78601 1.81857 1.82040 1.85696 Alpha virt. eigenvalues -- 1.90500 1.92727 1.93413 1.97248 1.98736 Alpha virt. eigenvalues -- 2.00054 2.00347 2.09020 2.10356 2.12817 Alpha virt. eigenvalues -- 2.17019 2.19554 2.19895 2.21891 2.23655 Alpha virt. eigenvalues -- 2.24832 2.25759 2.33767 2.33978 2.34838 Alpha virt. eigenvalues -- 2.38317 2.40472 2.41503 2.48673 2.50712 Alpha virt. eigenvalues -- 2.59811 2.63594 2.64615 2.66869 2.66995 Alpha virt. eigenvalues -- 2.67076 2.73407 2.74107 2.74113 2.74931 Alpha virt. eigenvalues -- 2.77713 2.78471 2.79879 2.83459 2.84340 Alpha virt. eigenvalues -- 2.84634 2.88300 2.89502 2.94231 2.94589 Alpha virt. eigenvalues -- 2.97750 3.03961 3.06518 3.06766 3.09648 Alpha virt. eigenvalues -- 3.11611 3.13526 3.16885 3.17378 3.19387 Alpha virt. eigenvalues -- 3.25590 3.26743 3.27753 3.29492 3.30987 Alpha virt. eigenvalues -- 3.31221 3.32040 3.32047 3.37409 3.40162 Alpha virt. eigenvalues -- 3.40937 3.42634 3.46301 3.49431 3.51169 Alpha virt. eigenvalues -- 3.54325 3.54759 3.55588 3.57659 3.57710 Alpha virt. eigenvalues -- 3.59159 3.61205 3.62914 3.65839 3.66582 Alpha virt. eigenvalues -- 3.67343 3.71898 3.72571 3.73457 3.75771 Alpha virt. eigenvalues -- 3.76420 3.79474 3.82031 3.87182 3.89365 Alpha virt. eigenvalues -- 3.90164 3.94045 3.94650 3.96634 3.97768 Alpha virt. eigenvalues -- 4.06964 4.11079 4.17509 4.20193 4.24876 Alpha virt. eigenvalues -- 4.30391 4.43826 4.53984 4.58666 4.67549 Alpha virt. eigenvalues -- 4.83157 4.88910 5.30098 14.65774 23.65677 Alpha virt. eigenvalues -- 23.89318 24.00661 24.00747 24.06158 24.09587 Alpha virt. eigenvalues -- 24.11548 24.19380 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 6.381416 -0.231312 0.017363 0.012180 0.041478 0.002341 2 C -0.231312 5.540642 0.239959 -0.069202 -0.101178 0.369597 3 B 0.017363 0.239959 3.771191 0.452034 0.458414 -0.018111 4 H 0.012180 -0.069202 0.452034 0.654798 -0.021421 -0.002500 5 H 0.041478 -0.101178 0.458414 -0.021421 0.654544 0.004657 6 H 0.002341 0.369597 -0.018111 -0.002500 0.004657 0.559269 7 H 0.002341 0.369597 -0.018111 -0.002500 0.004657 -0.014996 8 C -0.996619 0.323567 -0.000710 0.000330 -0.020736 -0.059040 9 C 0.328264 -0.021028 0.003544 -0.000296 0.001768 0.014842 10 C -0.322938 0.046934 -0.003783 -0.000167 -0.000027 -0.005555 11 C 0.095278 -0.007857 0.000615 0.000033 0.000048 0.002118 12 C -0.322938 0.046934 -0.003783 -0.000167 -0.000027 -0.002614 13 C 0.328264 -0.021028 0.003544 -0.000296 0.001768 0.006681 14 H 0.011542 -0.005387 0.000382 0.000009 0.000003 0.000523 15 H 0.001421 0.000144 0.000034 0.000000 -0.000000 0.000028 16 H 0.001220 -0.000385 -0.000011 -0.000000 0.000000 -0.000000 17 H 0.001421 0.000144 0.000034 0.000000 -0.000000 -0.000000 18 H 0.011542 -0.005387 0.000382 0.000009 0.000003 0.000198 19 H 0.489428 -0.051664 0.000729 0.000005 0.001044 0.007741 20 H 0.489428 -0.051664 0.000729 0.000005 0.001044 -0.004240 7 8 9 10 11 12 1 C 0.002341 -0.996619 0.328264 -0.322938 0.095278 -0.322938 2 C 0.369597 0.323567 -0.021028 0.046934 -0.007857 0.046934 3 B -0.018111 -0.000710 0.003544 -0.003783 0.000615 -0.003783 4 H -0.002500 0.000330 -0.000296 -0.000167 0.000033 -0.000167 5 H 0.004657 -0.020736 0.001768 -0.000027 0.000048 -0.000027 6 H -0.014996 -0.059040 0.014842 -0.005555 0.002118 -0.002614 7 H 0.559269 -0.059040 0.006681 -0.002614 0.002118 -0.005555 8 C -0.059040 6.097123 -0.168873 0.527316 -0.400120 0.527316 9 C 0.006681 -0.168873 5.828699 -0.075652 0.199513 -0.459033 10 C -0.002614 0.527316 -0.075652 5.538725 0.263047 0.425159 11 C 0.002118 -0.400120 0.199513 0.263047 5.059428 0.263047 12 C -0.005555 0.527316 -0.459033 0.425159 0.263047 5.538725 13 C 0.014842 -0.168873 0.174757 -0.459033 0.199513 -0.075652 14 H 0.000198 -0.060597 0.044157 -0.014134 0.028005 -0.074145 15 H -0.000000 0.023559 -0.011275 0.026017 -0.067806 0.424804 16 H -0.000000 -0.006879 0.034681 -0.081735 0.436101 -0.081735 17 H 0.000028 0.023559 -0.062847 0.424804 -0.067806 0.026017 18 H 0.000523 -0.060597 0.401075 -0.074145 0.028005 -0.014134 19 H -0.004240 -0.127114 -0.000740 -0.001180 0.001832 -0.006593 20 H 0.007741 -0.127114 0.022725 -0.006593 0.001832 -0.001180 13 14 15 16 17 18 1 C 0.328264 0.011542 0.001421 0.001220 0.001421 0.011542 2 C -0.021028 -0.005387 0.000144 -0.000385 0.000144 -0.005387 3 B 0.003544 0.000382 0.000034 -0.000011 0.000034 0.000382 4 H -0.000296 0.000009 0.000000 -0.000000 0.000000 0.000009 5 H 0.001768 0.000003 -0.000000 0.000000 -0.000000 0.000003 6 H 0.006681 0.000523 0.000028 -0.000000 -0.000000 0.000198 7 H 0.014842 0.000198 -0.000000 -0.000000 0.000028 0.000523 8 C -0.168873 -0.060597 0.023559 -0.006879 0.023559 -0.060597 9 C 0.174757 0.044157 -0.011275 0.034681 -0.062847 0.401075 10 C -0.459033 -0.014134 0.026017 -0.081735 0.424804 -0.074145 11 C 0.199513 0.028005 -0.067806 0.436101 -0.067806 0.028005 12 C -0.075652 -0.074145 0.424804 -0.081735 0.026017 -0.014134 13 C 5.828699 0.401075 -0.062847 0.034681 -0.011275 0.044157 14 H 0.401075 0.594694 -0.006425 -0.000457 0.000111 -0.000460 15 H -0.062847 -0.006425 0.595993 -0.005676 -0.000437 0.000111 16 H 0.034681 -0.000457 -0.005676 0.595330 -0.005676 -0.000457 17 H -0.011275 0.000111 -0.000437 -0.005676 0.595993 -0.006425 18 H 0.044157 -0.000460 0.000111 -0.000457 -0.006425 0.594694 19 H 0.022725 0.000040 0.000026 -0.000004 -0.000038 0.003402 20 H -0.000740 0.003402 -0.000038 -0.000004 0.000026 0.000040 19 20 1 C 0.489428 0.489428 2 C -0.051664 -0.051664 3 B 0.000729 0.000729 4 H 0.000005 0.000005 5 H 0.001044 0.001044 6 H 0.007741 -0.004240 7 H -0.004240 0.007741 8 C -0.127114 -0.127114 9 C -0.000740 0.022725 10 C -0.001180 -0.006593 11 C 0.001832 0.001832 12 C -0.006593 -0.001180 13 C 0.022725 -0.000740 14 H 0.000040 0.003402 15 H 0.000026 -0.000038 16 H -0.000004 -0.000004 17 H -0.000038 0.000026 18 H 0.003402 0.000040 19 H 0.587065 -0.033123 20 H -0.033123 0.587065 Mulliken charges: 1 1 C -0.341121 2 C -0.371426 3 B 0.095556 4 H -0.022855 5 H -0.026038 6 H 0.139060 7 H 0.139060 8 C 0.733542 9 C -0.260963 10 C -0.204446 11 C -0.036942 12 C -0.204446 13 C -0.260963 14 H 0.077461 15 H 0.082369 16 H 0.081005 17 H 0.082369 18 H 0.077461 19 H 0.110659 20 H 0.110659 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.119803 2 C -0.093306 3 B 0.046664 8 C 0.733542 9 C -0.183503 10 C -0.122078 11 C 0.044063 12 C -0.122078 13 C -0.183503 Electronic spatial extent (au): = 1486.9926 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1020 Y= -0.2573 Z= -0.0000 Tot= 0.2768 Quadrupole moment (field-independent basis, Debye-Ang): XX= -60.6629 YY= -57.6724 ZZ= -51.1294 XY= 0.8672 XZ= -0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.1747 YY= -1.1841 ZZ= 5.3588 XY= 0.8672 XZ= -0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 4.2703 YYY= -59.6355 ZZZ= -0.0000 XYY= 9.8929 XXY= -3.9840 XXZ= -0.0000 XZZ= 1.5941 YZZ= -5.2048 YYZ= -0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -279.3875 YYYY= -1780.9288 ZZZZ= -313.2007 XXXY= 224.2435 XXXZ= -0.0000 YYYX= 234.2852 YYYZ= 0.0000 ZZZX= -0.0000 ZZZY= 0.0000 XXYY= -362.3737 XXZZ= -102.9914 YYZZ= -305.8334 XXYZ= 0.0000 YYXZ= -0.0000 ZZXY= 60.3154 N-N= 3.888718634427D+02 E-N=-1.556702984801D+03 KE= 3.348243759874D+02 Symmetry A' KE= 2.503536814216D+02 Symmetry A" KE= 8.447069456576D+01 B after Tr= -0.001236 0.000000 0.037819 Rot= 0.999999 -0.000000 0.001239 -0.000000 Ang= 0.14 deg. Final structure in terms of initial Z-matrix: C C,1,B1 B,2,B2,1,A1 H,3,B3,2,A2,1,D1,0 H,3,B4,2,A3,1,D2,0 H,2,B5,1,A4,3,D3,0 H,2,B6,1,A5,3,D4,0 C,1,B7,2,A6,3,D5,0 C,8,B8,1,A7,2,D6,0 C,9,B9,8,A8,1,D7,0 C,10,B10,9,A9,8,D8,0 C,11,B11,10,A10,9,D9,0 C,8,B12,9,A11,10,D10,0 H,13,B13,8,A12,9,D11,0 H,12,B14,13,A13,8,D12,0 H,11,B15,12,A14,13,D13,0 H,10,B16,9,A15,8,D14,0 H,9,B17,10,A16,11,D15,0 H,1,B18,2,A17,3,D16,0 H,1,B19,2,A18,3,D17,0 Variables: B1=1.5421328 B2=1.55410166 B3=1.19367272 B4=1.19478879 B5=1.10182363 B6=1.10182363 B7=1.51124782 B8=1.39679287 B9=1.39107179 B10=1.39114166 B11=1.39114166 B12=1.39679287 B13=1.08530196 B14=1.08392385 B15=1.08349733 B16=1.08392385 B17=1.08530196 B18=1.09386629 B19=1.09386629 A1=118.10389273 A2=119.41166308 A3=122.25631653 A4=110.28888126 A5=110.28888126 A6=113.7206612 A7=120.92352455 A8=121.06848516 A9=120.13881548 A10=119.45089392 A11=118.13368366 A12=119.40917236 A13=119.80703083 A14=120.27404921 A15=119.80703083 A16=119.52127916 A17=108.96507058 A18=108.96507058 D1=180. D2=0. D3=123.90223393 D4=-123.90223393 D5=180. D6=-89.18672946 D7=178.12605242 D8=0.07516763 D9=0.14830153 D10=-0.29167737 D11=-179.33136634 D12=-179.738497 D13=-179.78415073 D14=179.738497 D15=-179.54745914 D16=57.71343681 D17=-57.71343681 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-2\FOpt\RB3LYP\6-311+G(2d,p)\C8H11B1\ESSELMAN\12-Aug -2025\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ\\C8H11B 2-phenylethylborane\\ 0,1\C,-0.0407608505,-0.0000000044,-0.0520034244\C,0.0677524304,0.00000 00024,1.486306835\B,1.4867337874,0.0000000006,2.1201237469\H,1.5978811 103,0.0000000058,3.308610529\H,2.4810349085,-0.0000000057,1.4576393761 \H,-0.4803767132,0.8577639812,1.907982911\H,-0.4803767189,-0.857763968 9,1.907982919\C,-1.4636835464,-0.0000000021,-0.5610819882\C,-2.1452634 216,-1.1981236197,-0.7868672583\C,-3.4676572662,-1.2014171254,-1.21854 35325\C,-4.1348551862,0.0000000027,-1.4346891906\C,-3.4676572582,1.201 4171284,-1.2185435437\C,-2.1452634136,1.198123618,-0.7868672695\H,-1.6 320640886,2.1412150261,-0.6284835754\H,-3.9756412551,2.1431914675,-1.3 914720613\H,-5.1637642326,0.0000000045,-1.7742663271\H,-3.9756412693,- 2.1431914627,-1.3914720414\H,-1.6320641028,-2.1412150298,-0.6284835555 \H,0.4854305337,-0.8745426809,-0.4455020708\H,0.4854305395,0.874542664 9,-0.4455020789\\Version=ES64L-G16RevC.01\State=1-A'\HF=-336.4052159\R MSD=5.144e-09\RMSF=1.231e-05\Dipole=-0.1086774,0.,0.0067277\Quadrupole =-0.7140916,3.98414,-3.2700484,0.,0.1353357,0.\PG=CS [SG(C4H3B1),X(C4H 8)]\\@ The archive entry for this job was punched. Ideas are like rabbits. You get a couple and learn how to handle them, and pretty soon you have a dozen. -- John Steinbeck Job cpu time: 0 days 0 hours 26 minutes 58.2 seconds. Elapsed time: 0 days 0 hours 1 minutes 43.8 seconds. File lengths (MBytes): RWF= 63 Int= 0 D2E= 0 Chk= 8 Scr= 1 Normal termination of Gaussian 16 at Tue Aug 12 16:29:02 2025. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(2d,p) F req ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=4,6=6,7=112,11=2,14=-4,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-1704971/272969/Gau-5194.chk" -------------------------- C8H11B 2-phenylethylborane -------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,-0.0407608505,-0.0000000044,-0.0520034244 C,0,0.0677524304,0.0000000024,1.486306835 B,0,1.4867337874,0.0000000006,2.1201237469 H,0,1.5978811103,0.0000000058,3.308610529 H,0,2.4810349085,-0.0000000057,1.4576393761 H,0,-0.4803767132,0.8577639812,1.907982911 H,0,-0.4803767189,-0.8577639689,1.907982919 C,0,-1.4636835464,-0.0000000021,-0.5610819882 C,0,-2.1452634216,-1.1981236197,-0.7868672583 C,0,-3.4676572662,-1.2014171254,-1.2185435325 C,0,-4.1348551862,0.0000000027,-1.4346891906 C,0,-3.4676572582,1.2014171284,-1.2185435437 C,0,-2.1452634136,1.198123618,-0.7868672695 H,0,-1.6320640886,2.1412150261,-0.6284835754 H,0,-3.9756412551,2.1431914675,-1.3914720613 H,0,-5.1637642326,0.0000000045,-1.7742663271 H,0,-3.9756412693,-2.1431914627,-1.3914720414 H,0,-1.6320641028,-2.1412150298,-0.6284835555 H,0,0.4854305337,-0.8745426809,-0.4455020708 H,0,0.4854305395,0.8745426649,-0.4455020789 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5421 calculate D2E/DX2 analytically ! ! R2 R(1,8) 1.5112 calculate D2E/DX2 analytically ! ! R3 R(1,19) 1.0939 calculate D2E/DX2 analytically ! ! R4 R(1,20) 1.0939 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.5541 calculate D2E/DX2 analytically ! ! R6 R(2,6) 1.1018 calculate D2E/DX2 analytically ! ! R7 R(2,7) 1.1018 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.1937 calculate D2E/DX2 analytically ! ! R9 R(3,5) 1.1948 calculate D2E/DX2 analytically ! ! R10 R(8,9) 1.3968 calculate D2E/DX2 analytically ! ! R11 R(8,13) 1.3968 calculate D2E/DX2 analytically ! ! R12 R(9,10) 1.3911 calculate D2E/DX2 analytically ! ! R13 R(9,18) 1.0853 calculate D2E/DX2 analytically ! ! R14 R(10,11) 1.3911 calculate D2E/DX2 analytically ! ! R15 R(10,17) 1.0839 calculate D2E/DX2 analytically ! ! R16 R(11,12) 1.3911 calculate D2E/DX2 analytically ! ! R17 R(11,16) 1.0835 calculate D2E/DX2 analytically ! ! R18 R(12,13) 1.3911 calculate D2E/DX2 analytically ! ! R19 R(12,15) 1.0839 calculate D2E/DX2 analytically ! ! R20 R(13,14) 1.0853 calculate D2E/DX2 analytically ! ! A1 A(2,1,8) 113.7207 calculate D2E/DX2 analytically ! ! A2 A(2,1,19) 108.9651 calculate D2E/DX2 analytically ! ! A3 A(2,1,20) 108.9651 calculate D2E/DX2 analytically ! ! A4 A(8,1,19) 109.3747 calculate D2E/DX2 analytically ! ! A5 A(8,1,20) 109.3747 calculate D2E/DX2 analytically ! ! A6 A(19,1,20) 106.1642 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 118.1039 calculate D2E/DX2 analytically ! ! A8 A(1,2,6) 110.2889 calculate D2E/DX2 analytically ! ! A9 A(1,2,7) 110.2889 calculate D2E/DX2 analytically ! ! A10 A(3,2,6) 107.3459 calculate D2E/DX2 analytically ! ! A11 A(3,2,7) 107.3459 calculate D2E/DX2 analytically ! ! A12 A(6,2,7) 102.2459 calculate D2E/DX2 analytically ! ! A13 A(2,3,4) 119.4117 calculate D2E/DX2 analytically ! ! A14 A(2,3,5) 122.2563 calculate D2E/DX2 analytically ! ! A15 A(4,3,5) 118.332 calculate D2E/DX2 analytically ! ! A16 A(1,8,9) 120.9235 calculate D2E/DX2 analytically ! ! A17 A(1,8,13) 120.9235 calculate D2E/DX2 analytically ! ! A18 A(9,8,13) 118.1337 calculate D2E/DX2 analytically ! ! A19 A(8,9,10) 121.0685 calculate D2E/DX2 analytically ! ! A20 A(8,9,18) 119.4092 calculate D2E/DX2 analytically ! ! A21 A(10,9,18) 119.5213 calculate D2E/DX2 analytically ! ! A22 A(9,10,11) 120.1388 calculate D2E/DX2 analytically ! ! A23 A(9,10,17) 119.807 calculate D2E/DX2 analytically ! ! A24 A(11,10,17) 120.0533 calculate D2E/DX2 analytically ! ! A25 A(10,11,12) 119.4509 calculate D2E/DX2 analytically ! ! A26 A(10,11,16) 120.274 calculate D2E/DX2 analytically ! ! A27 A(12,11,16) 120.274 calculate D2E/DX2 analytically ! ! A28 A(11,12,13) 120.1388 calculate D2E/DX2 analytically ! ! A29 A(11,12,15) 120.0533 calculate D2E/DX2 analytically ! ! A30 A(13,12,15) 119.807 calculate D2E/DX2 analytically ! ! A31 A(8,13,12) 121.0685 calculate D2E/DX2 analytically ! ! A32 A(8,13,14) 119.4092 calculate D2E/DX2 analytically ! ! A33 A(12,13,14) 119.5213 calculate D2E/DX2 analytically ! ! D1 D(8,1,2,3) 180.0 calculate D2E/DX2 analytically ! ! D2 D(8,1,2,6) -56.0978 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,7) 56.0978 calculate D2E/DX2 analytically ! ! D4 D(19,1,2,3) 57.7134 calculate D2E/DX2 analytically ! ! D5 D(19,1,2,6) -178.3843 calculate D2E/DX2 analytically ! ! D6 D(19,1,2,7) -66.1888 calculate D2E/DX2 analytically ! ! D7 D(20,1,2,3) -57.7134 calculate D2E/DX2 analytically ! ! D8 D(20,1,2,6) 66.1888 calculate D2E/DX2 analytically ! ! D9 D(20,1,2,7) 178.3843 calculate D2E/DX2 analytically ! ! D10 D(2,1,8,9) -89.1867 calculate D2E/DX2 analytically ! ! D11 D(2,1,8,13) 89.1867 calculate D2E/DX2 analytically ! ! D12 D(19,1,8,9) 32.8735 calculate D2E/DX2 analytically ! ! D13 D(19,1,8,13) -148.7531 calculate D2E/DX2 analytically ! ! D14 D(20,1,8,9) 148.7531 calculate D2E/DX2 analytically ! ! D15 D(20,1,8,13) -32.8735 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,4) 180.0 calculate D2E/DX2 analytically ! ! D17 D(1,2,3,5) 0.0 calculate D2E/DX2 analytically ! ! D18 D(6,2,3,4) 54.6453 calculate D2E/DX2 analytically ! ! D19 D(6,2,3,5) -125.3547 calculate D2E/DX2 analytically ! ! D20 D(7,2,3,4) -54.6453 calculate D2E/DX2 analytically ! ! D21 D(7,2,3,5) 125.3547 calculate D2E/DX2 analytically ! ! D22 D(1,8,9,10) 178.1261 calculate D2E/DX2 analytically ! ! D23 D(1,8,9,18) -2.2509 calculate D2E/DX2 analytically ! ! D24 D(13,8,9,10) -0.2917 calculate D2E/DX2 analytically ! ! D25 D(13,8,9,18) 179.3314 calculate D2E/DX2 analytically ! ! D26 D(1,8,13,12) -178.1261 calculate D2E/DX2 analytically ! ! D27 D(1,8,13,14) 2.2509 calculate D2E/DX2 analytically ! ! D28 D(9,8,13,12) 0.2917 calculate D2E/DX2 analytically ! ! D29 D(9,8,13,14) -179.3314 calculate D2E/DX2 analytically ! ! D30 D(8,9,10,11) 0.0752 calculate D2E/DX2 analytically ! ! D31 D(8,9,10,17) 179.7385 calculate D2E/DX2 analytically ! ! D32 D(18,9,10,11) -179.5475 calculate D2E/DX2 analytically ! ! D33 D(18,9,10,17) 0.1159 calculate D2E/DX2 analytically ! ! D34 D(9,10,11,12) 0.1483 calculate D2E/DX2 analytically ! ! D35 D(9,10,11,16) 179.7842 calculate D2E/DX2 analytically ! ! D36 D(17,10,11,12) -179.5142 calculate D2E/DX2 analytically ! ! D37 D(17,10,11,16) 0.1217 calculate D2E/DX2 analytically ! ! D38 D(10,11,12,13) -0.1483 calculate D2E/DX2 analytically ! ! D39 D(10,11,12,15) 179.5142 calculate D2E/DX2 analytically ! ! D40 D(16,11,12,13) -179.7842 calculate D2E/DX2 analytically ! ! D41 D(16,11,12,15) -0.1217 calculate D2E/DX2 analytically ! ! D42 D(11,12,13,8) -0.0752 calculate D2E/DX2 analytically ! ! D43 D(11,12,13,14) 179.5475 calculate D2E/DX2 analytically ! ! D44 D(15,12,13,8) -179.7385 calculate D2E/DX2 analytically ! ! D45 D(15,12,13,14) -0.1159 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.040761 -0.000000 -0.052003 2 6 0 0.067752 0.000000 1.486307 3 5 0 1.486734 0.000000 2.120124 4 1 0 1.597881 0.000000 3.308611 5 1 0 2.481035 -0.000000 1.457639 6 1 0 -0.480377 0.857764 1.907983 7 1 0 -0.480377 -0.857764 1.907983 8 6 0 -1.463684 -0.000000 -0.561082 9 6 0 -2.145263 -1.198124 -0.786867 10 6 0 -3.467657 -1.201417 -1.218544 11 6 0 -4.134855 0.000000 -1.434689 12 6 0 -3.467657 1.201417 -1.218544 13 6 0 -2.145263 1.198124 -0.786867 14 1 0 -1.632064 2.141215 -0.628484 15 1 0 -3.975641 2.143191 -1.391472 16 1 0 -5.163764 0.000000 -1.774266 17 1 0 -3.975641 -2.143191 -1.391472 18 1 0 -1.632064 -2.141215 -0.628484 19 1 0 0.485431 -0.874543 -0.445502 20 1 0 0.485431 0.874543 -0.445502 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.542133 0.000000 3 B 2.655443 1.554102 0.000000 4 H 3.738833 2.379514 1.193673 0.000000 5 H 2.939128 2.413453 1.194789 2.050867 0.000000 6 H 2.184163 1.101824 2.156452 2.648900 3.115851 7 H 2.184163 1.101824 2.156452 2.648900 3.115851 8 C 1.511248 2.556775 3.986706 4.934339 4.431257 9 C 2.530703 3.391203 4.803905 5.676228 5.279768 10 C 3.814163 4.610720 6.093939 6.899145 6.632669 11 C 4.321276 5.118020 6.651237 7.440642 7.220496 12 C 3.814163 4.610720 6.093939 6.899145 6.632669 13 C 2.530703 3.391203 4.803905 5.676228 5.279768 14 H 2.729355 3.456373 4.676168 5.524315 5.084712 15 H 4.676615 5.405915 6.838283 7.599223 7.375593 16 H 5.404753 6.164422 7.706841 8.459048 8.299890 17 H 4.676615 5.405915 6.838283 7.599223 7.375593 18 H 2.729355 3.456373 4.676168 5.524315 5.084712 19 H 1.093866 2.161288 2.889614 4.011949 2.892959 20 H 1.093866 2.161288 2.889614 4.011949 2.892959 6 7 8 9 10 6 H 0.000000 7 H 1.715528 0.000000 8 C 2.792657 2.792657 0.000000 9 C 3.776339 3.185892 1.396793 0.000000 10 C 4.789493 4.337869 2.427256 1.391072 0.000000 11 C 5.026373 5.026373 2.810400 2.411151 1.391142 12 C 4.337869 4.789493 2.427256 2.773602 2.402834 13 C 3.185892 3.776339 1.396793 2.396247 2.773602 14 H 3.067131 4.093155 2.148883 3.382254 3.858855 15 H 4.975500 5.666481 3.404813 3.857488 3.387382 16 H 6.019040 6.019040 3.893894 3.394378 2.151513 17 H 5.666481 4.975500 3.404813 2.146854 1.083924 18 H 4.093155 3.067131 2.148883 1.085302 2.144946 19 H 3.077753 2.544004 2.139446 2.672412 4.041206 20 H 2.544004 3.077753 2.139446 3.366456 4.531457 11 12 13 14 15 11 C 0.000000 12 C 1.391142 0.000000 13 C 2.411151 1.391072 0.000000 14 H 3.390978 2.144946 1.085302 0.000000 15 H 2.149532 1.083924 2.146854 2.464652 0.000000 16 H 1.083497 2.151513 3.394378 4.286085 2.480209 17 H 2.149532 3.387382 3.857488 4.942737 4.286383 18 H 3.390978 3.858855 3.382254 4.282430 4.942737 19 H 4.805243 4.531457 3.366456 3.689453 5.468340 20 H 4.805243 4.041206 2.672412 2.474212 4.733444 16 17 18 19 20 16 H 0.000000 17 H 2.480209 0.000000 18 H 4.286085 2.464652 0.000000 19 H 5.868888 4.733444 2.474212 0.000000 20 H 5.868888 5.468340 3.689453 1.749085 0.000000 Stoichiometry C8H11B Framework group CS[SG(C4H3B),X(C4H8)] Deg. of freedom 31 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.326861 1.586781 0.000000 2 6 0 -1.101832 2.167306 0.000000 3 5 0 -1.264021 3.712921 0.000000 4 1 0 -2.359343 4.187393 0.000000 5 1 0 -0.325690 4.452554 0.000000 6 1 0 -1.672786 1.777091 -0.857764 7 1 0 -1.672786 1.777091 0.857764 8 6 0 0.369246 0.076128 0.000000 9 6 0 0.372377 -0.641869 1.198124 10 6 0 0.372377 -2.032937 1.201417 11 6 0 0.370807 -2.734271 -0.000000 12 6 0 0.372377 -2.032937 -1.201417 13 6 0 0.372377 -0.641869 -1.198124 14 1 0 0.381068 -0.104856 -2.141215 15 1 0 0.379131 -2.569506 -2.143191 16 1 0 0.374329 -3.817763 -0.000000 17 1 0 0.379131 -2.569506 2.143191 18 1 0 0.381068 -0.104856 2.141215 19 1 0 0.864221 1.964885 0.874543 20 1 0 0.864221 1.964885 -0.874543 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4057930 0.8805950 0.7891187 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 202 symmetry adapted cartesian basis functions of A' symmetry. There are 125 symmetry adapted cartesian basis functions of A" symmetry. There are 188 symmetry adapted basis functions of A' symmetry. There are 121 symmetry adapted basis functions of A" symmetry. 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 388.8718634427 Hartrees. NAtoms= 20 NActive= 20 NUniq= 14 SFac= 2.04D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 309 RedAO= T EigKep= 2.19D-06 NBF= 188 121 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 188 121 Initial guess from the checkpoint file: "/scratch/webmo-1704971/272969/Gau-5194.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= 0.00 deg. Initial guess 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") (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") (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") (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') (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") (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") (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") (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") (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") (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") (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') (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") (A') (A') 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(RB3LYP) = -336.405215871 A.U. after 1 cycles NFock= 1 Conv=0.25D-08 -V/T= 2.0047 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 309 NOA= 32 NOB= 32 NVA= 277 NVB= 277 **** Warning!!: The largest alpha MO coefficient is 0.19088833D+03 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. Keep R1 ints in memory in symmetry-blocked form, NReq=1722046105. There are 45 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 45. 45 vectors produced by pass 0 Test12= 1.97D-14 2.22D-09 XBig12= 1.37D+02 6.75D+00. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 1.97D-14 2.22D-09 XBig12= 3.79D+01 1.55D+00. 45 vectors produced by pass 2 Test12= 1.97D-14 2.22D-09 XBig12= 7.47D-01 1.23D-01. 45 vectors produced by pass 3 Test12= 1.97D-14 2.22D-09 XBig12= 5.65D-03 8.11D-03. 45 vectors produced by pass 4 Test12= 1.97D-14 2.22D-09 XBig12= 1.58D-05 4.04D-04. 43 vectors produced by pass 5 Test12= 1.97D-14 2.22D-09 XBig12= 2.24D-08 1.26D-05. 16 vectors produced by pass 6 Test12= 1.97D-14 2.22D-09 XBig12= 2.63D-11 5.93D-07. 3 vectors produced by pass 7 Test12= 1.97D-14 2.22D-09 XBig12= 3.58D-14 2.80D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 287 with 45 vectors. Isotropic polarizability for W= 0.000000 107.83 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") (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") (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") (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') (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") (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") (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") (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") (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") (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") (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') (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") (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -10.18098 -10.17513 -10.17448 -10.17442 -10.17234 Alpha occ. eigenvalues -- -10.17221 -10.17217 -10.15839 -6.74860 -0.86290 Alpha occ. eigenvalues -- -0.79183 -0.74919 -0.72942 -0.64429 -0.60984 Alpha occ. eigenvalues -- -0.58332 -0.51696 -0.49328 -0.47377 -0.45813 Alpha occ. eigenvalues -- -0.43055 -0.42218 -0.42109 -0.40485 -0.36882 Alpha occ. eigenvalues -- -0.35996 -0.35727 -0.33997 -0.32736 -0.32076 Alpha occ. eigenvalues -- -0.25771 -0.24848 Alpha virt. eigenvalues -- -0.06039 -0.01529 -0.01472 -0.00165 0.01337 Alpha virt. eigenvalues -- 0.01871 0.02269 0.03053 0.04008 0.04524 Alpha virt. eigenvalues -- 0.04887 0.05609 0.06346 0.07011 0.07316 Alpha virt. eigenvalues -- 0.07763 0.09231 0.09265 0.10762 0.10961 Alpha virt. eigenvalues -- 0.11576 0.11920 0.12987 0.13742 0.14105 Alpha virt. eigenvalues -- 0.14493 0.15215 0.15930 0.16385 0.17438 Alpha virt. eigenvalues -- 0.18080 0.18230 0.18294 0.18530 0.19967 Alpha virt. eigenvalues -- 0.20013 0.20195 0.20514 0.21543 0.22054 Alpha virt. eigenvalues -- 0.22301 0.23252 0.23514 0.23745 0.24063 Alpha virt. eigenvalues -- 0.24846 0.25347 0.25440 0.26908 0.27625 Alpha virt. eigenvalues -- 0.28387 0.28970 0.30189 0.32393 0.33364 Alpha virt. eigenvalues -- 0.34046 0.34291 0.35014 0.38685 0.39226 Alpha virt. eigenvalues -- 0.41089 0.42334 0.44308 0.44903 0.46227 Alpha virt. eigenvalues -- 0.47933 0.49703 0.49885 0.50808 0.51977 Alpha virt. eigenvalues -- 0.52059 0.52646 0.54005 0.54264 0.54727 Alpha virt. eigenvalues -- 0.55396 0.55635 0.55993 0.56288 0.58898 Alpha virt. eigenvalues -- 0.61014 0.61293 0.63094 0.63501 0.63858 Alpha virt. eigenvalues -- 0.64377 0.64657 0.65145 0.65333 0.67330 Alpha virt. eigenvalues -- 0.67714 0.69093 0.69855 0.71114 0.73233 Alpha virt. eigenvalues -- 0.73795 0.75258 0.76322 0.77104 0.78061 Alpha virt. eigenvalues -- 0.78937 0.79091 0.80133 0.81368 0.81423 Alpha virt. eigenvalues -- 0.83184 0.83541 0.83920 0.85051 0.86325 Alpha virt. eigenvalues -- 0.86610 0.87934 0.89611 0.91827 0.93989 Alpha virt. eigenvalues -- 0.95358 0.99449 1.00896 1.04826 1.07036 Alpha virt. eigenvalues -- 1.09970 1.10701 1.11856 1.14488 1.18648 Alpha virt. eigenvalues -- 1.19969 1.20937 1.23704 1.26203 1.27840 Alpha virt. eigenvalues -- 1.30343 1.32572 1.32723 1.33545 1.33648 Alpha virt. eigenvalues -- 1.36147 1.36381 1.37131 1.40105 1.42342 Alpha virt. eigenvalues -- 1.45029 1.48724 1.50956 1.53041 1.54765 Alpha virt. eigenvalues -- 1.57594 1.59351 1.59797 1.61574 1.63178 Alpha virt. eigenvalues -- 1.64797 1.68385 1.72246 1.74075 1.75883 Alpha virt. eigenvalues -- 1.76608 1.78601 1.81857 1.82040 1.85696 Alpha virt. eigenvalues -- 1.90500 1.92727 1.93413 1.97248 1.98736 Alpha virt. eigenvalues -- 2.00054 2.00347 2.09020 2.10356 2.12817 Alpha virt. eigenvalues -- 2.17019 2.19554 2.19895 2.21891 2.23655 Alpha virt. eigenvalues -- 2.24832 2.25759 2.33767 2.33978 2.34838 Alpha virt. eigenvalues -- 2.38317 2.40472 2.41503 2.48673 2.50712 Alpha virt. eigenvalues -- 2.59811 2.63594 2.64615 2.66869 2.66995 Alpha virt. eigenvalues -- 2.67076 2.73407 2.74107 2.74113 2.74931 Alpha virt. eigenvalues -- 2.77713 2.78471 2.79879 2.83459 2.84340 Alpha virt. eigenvalues -- 2.84634 2.88300 2.89502 2.94231 2.94589 Alpha virt. eigenvalues -- 2.97750 3.03961 3.06518 3.06766 3.09648 Alpha virt. eigenvalues -- 3.11611 3.13526 3.16885 3.17378 3.19387 Alpha virt. eigenvalues -- 3.25590 3.26743 3.27753 3.29492 3.30987 Alpha virt. eigenvalues -- 3.31221 3.32040 3.32047 3.37409 3.40162 Alpha virt. eigenvalues -- 3.40937 3.42634 3.46301 3.49431 3.51169 Alpha virt. eigenvalues -- 3.54325 3.54759 3.55588 3.57659 3.57710 Alpha virt. eigenvalues -- 3.59159 3.61205 3.62914 3.65839 3.66582 Alpha virt. eigenvalues -- 3.67343 3.71898 3.72571 3.73457 3.75771 Alpha virt. eigenvalues -- 3.76420 3.79474 3.82031 3.87182 3.89365 Alpha virt. eigenvalues -- 3.90164 3.94045 3.94650 3.96634 3.97768 Alpha virt. eigenvalues -- 4.06964 4.11079 4.17509 4.20193 4.24876 Alpha virt. eigenvalues -- 4.30391 4.43826 4.53984 4.58666 4.67549 Alpha virt. eigenvalues -- 4.83157 4.88910 5.30098 14.65774 23.65677 Alpha virt. eigenvalues -- 23.89318 24.00661 24.00747 24.06158 24.09587 Alpha virt. eigenvalues -- 24.11548 24.19380 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 6.381415 -0.231312 0.017363 0.012180 0.041478 0.002341 2 C -0.231312 5.540642 0.239959 -0.069202 -0.101178 0.369597 3 B 0.017363 0.239959 3.771191 0.452034 0.458414 -0.018111 4 H 0.012180 -0.069202 0.452034 0.654798 -0.021421 -0.002500 5 H 0.041478 -0.101178 0.458414 -0.021421 0.654544 0.004657 6 H 0.002341 0.369597 -0.018111 -0.002500 0.004657 0.559269 7 H 0.002341 0.369597 -0.018111 -0.002500 0.004657 -0.014996 8 C -0.996619 0.323567 -0.000710 0.000330 -0.020736 -0.059040 9 C 0.328264 -0.021028 0.003544 -0.000296 0.001768 0.014842 10 C -0.322938 0.046934 -0.003783 -0.000167 -0.000027 -0.005555 11 C 0.095278 -0.007857 0.000615 0.000033 0.000048 0.002118 12 C -0.322938 0.046934 -0.003783 -0.000167 -0.000027 -0.002614 13 C 0.328264 -0.021028 0.003544 -0.000296 0.001768 0.006681 14 H 0.011542 -0.005387 0.000382 0.000009 0.000003 0.000523 15 H 0.001421 0.000144 0.000034 0.000000 -0.000000 0.000028 16 H 0.001220 -0.000385 -0.000011 -0.000000 0.000000 -0.000000 17 H 0.001421 0.000144 0.000034 0.000000 -0.000000 -0.000000 18 H 0.011542 -0.005387 0.000382 0.000009 0.000003 0.000198 19 H 0.489428 -0.051664 0.000729 0.000005 0.001044 0.007741 20 H 0.489428 -0.051664 0.000729 0.000005 0.001044 -0.004240 7 8 9 10 11 12 1 C 0.002341 -0.996619 0.328264 -0.322938 0.095278 -0.322938 2 C 0.369597 0.323567 -0.021028 0.046934 -0.007857 0.046934 3 B -0.018111 -0.000710 0.003544 -0.003783 0.000615 -0.003783 4 H -0.002500 0.000330 -0.000296 -0.000167 0.000033 -0.000167 5 H 0.004657 -0.020736 0.001768 -0.000027 0.000048 -0.000027 6 H -0.014996 -0.059040 0.014842 -0.005555 0.002118 -0.002614 7 H 0.559269 -0.059040 0.006681 -0.002614 0.002118 -0.005555 8 C -0.059040 6.097123 -0.168873 0.527316 -0.400120 0.527316 9 C 0.006681 -0.168873 5.828699 -0.075652 0.199513 -0.459033 10 C -0.002614 0.527316 -0.075652 5.538724 0.263047 0.425159 11 C 0.002118 -0.400120 0.199513 0.263047 5.059428 0.263047 12 C -0.005555 0.527316 -0.459033 0.425159 0.263047 5.538724 13 C 0.014842 -0.168873 0.174757 -0.459033 0.199513 -0.075652 14 H 0.000198 -0.060597 0.044157 -0.014134 0.028005 -0.074145 15 H -0.000000 0.023559 -0.011275 0.026017 -0.067806 0.424804 16 H -0.000000 -0.006879 0.034681 -0.081735 0.436101 -0.081735 17 H 0.000028 0.023559 -0.062847 0.424804 -0.067806 0.026017 18 H 0.000523 -0.060597 0.401075 -0.074145 0.028005 -0.014134 19 H -0.004240 -0.127114 -0.000740 -0.001180 0.001832 -0.006593 20 H 0.007741 -0.127114 0.022725 -0.006593 0.001832 -0.001180 13 14 15 16 17 18 1 C 0.328264 0.011542 0.001421 0.001220 0.001421 0.011542 2 C -0.021028 -0.005387 0.000144 -0.000385 0.000144 -0.005387 3 B 0.003544 0.000382 0.000034 -0.000011 0.000034 0.000382 4 H -0.000296 0.000009 0.000000 -0.000000 0.000000 0.000009 5 H 0.001768 0.000003 -0.000000 0.000000 -0.000000 0.000003 6 H 0.006681 0.000523 0.000028 -0.000000 -0.000000 0.000198 7 H 0.014842 0.000198 -0.000000 -0.000000 0.000028 0.000523 8 C -0.168873 -0.060597 0.023559 -0.006879 0.023559 -0.060597 9 C 0.174757 0.044157 -0.011275 0.034681 -0.062847 0.401075 10 C -0.459033 -0.014134 0.026017 -0.081735 0.424804 -0.074145 11 C 0.199513 0.028005 -0.067806 0.436101 -0.067806 0.028005 12 C -0.075652 -0.074145 0.424804 -0.081735 0.026017 -0.014134 13 C 5.828699 0.401075 -0.062847 0.034681 -0.011275 0.044157 14 H 0.401075 0.594694 -0.006425 -0.000457 0.000111 -0.000460 15 H -0.062847 -0.006425 0.595993 -0.005676 -0.000437 0.000111 16 H 0.034681 -0.000457 -0.005676 0.595330 -0.005676 -0.000457 17 H -0.011275 0.000111 -0.000437 -0.005676 0.595993 -0.006425 18 H 0.044157 -0.000460 0.000111 -0.000457 -0.006425 0.594694 19 H 0.022725 0.000040 0.000026 -0.000004 -0.000038 0.003402 20 H -0.000740 0.003402 -0.000038 -0.000004 0.000026 0.000040 19 20 1 C 0.489428 0.489428 2 C -0.051664 -0.051664 3 B 0.000729 0.000729 4 H 0.000005 0.000005 5 H 0.001044 0.001044 6 H 0.007741 -0.004240 7 H -0.004240 0.007741 8 C -0.127114 -0.127114 9 C -0.000740 0.022725 10 C -0.001180 -0.006593 11 C 0.001832 0.001832 12 C -0.006593 -0.001180 13 C 0.022725 -0.000740 14 H 0.000040 0.003402 15 H 0.000026 -0.000038 16 H -0.000004 -0.000004 17 H -0.000038 0.000026 18 H 0.003402 0.000040 19 H 0.587065 -0.033123 20 H -0.033123 0.587065 Mulliken charges: 1 1 C -0.341121 2 C -0.371426 3 B 0.095556 4 H -0.022855 5 H -0.026038 6 H 0.139060 7 H 0.139060 8 C 0.733542 9 C -0.260964 10 C -0.204446 11 C -0.036942 12 C -0.204446 13 C -0.260964 14 H 0.077461 15 H 0.082369 16 H 0.081005 17 H 0.082369 18 H 0.077461 19 H 0.110659 20 H 0.110659 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.119802 2 C -0.093306 3 B 0.046664 8 C 0.733542 9 C -0.183503 10 C -0.122077 11 C 0.044063 12 C -0.122077 13 C -0.183503 APT charges: 1 1 C 0.125761 2 C -0.237124 3 B 0.617955 4 H -0.219026 5 H -0.195019 6 H 0.009394 7 H 0.009394 8 C 0.061598 9 C -0.076754 10 C -0.005624 11 C -0.065615 12 C -0.005624 13 C -0.076754 14 H 0.026112 15 H 0.024328 16 H 0.029491 17 H 0.024328 18 H 0.026112 19 H -0.036466 20 H -0.036466 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.052828 2 C -0.218336 3 B 0.203909 8 C 0.061598 9 C -0.050642 10 C 0.018704 11 C -0.036124 12 C 0.018704 13 C -0.050642 Electronic spatial extent (au): = 1486.9926 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1020 Y= -0.2573 Z= -0.0000 Tot= 0.2768 Quadrupole moment (field-independent basis, Debye-Ang): XX= -60.6629 YY= -57.6724 ZZ= -51.1294 XY= 0.8672 XZ= -0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.1747 YY= -1.1841 ZZ= 5.3588 XY= 0.8672 XZ= -0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 4.2703 YYY= -59.6355 ZZZ= -0.0000 XYY= 9.8929 XXY= -3.9840 XXZ= -0.0000 XZZ= 1.5941 YZZ= -5.2048 YYZ= -0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -279.3875 YYYY= -1780.9287 ZZZZ= -313.2007 XXXY= 224.2435 XXXZ= -0.0000 YYYX= 234.2853 YYYZ= 0.0000 ZZZX= -0.0000 ZZZY= 0.0000 XXYY= -362.3737 XXZZ= -102.9914 YYZZ= -305.8334 XXYZ= 0.0000 YYXZ= -0.0000 ZZXY= 60.3154 N-N= 3.888718634427D+02 E-N=-1.556702984769D+03 KE= 3.348243757506D+02 Symmetry A' KE= 2.503536810743D+02 Symmetry A" KE= 8.447069467628D+01 Exact polarizability: 78.808 -8.421 140.581 -0.000 -0.000 104.095 Approx polarizability: 114.889 -1.503 191.129 -0.000 -0.000 176.562 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -38.4805 -6.2880 -3.6342 -2.2981 0.0003 0.0005 Low frequencies --- 0.0005 38.1149 101.1543 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 7.0154596 3.6240019 5.3945565 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 -- -38.4321 38.1032 101.1541 Red. masses -- 1.3651 2.4826 3.5647 Frc consts -- 0.0012 0.0021 0.0215 IR Inten -- 0.0386 0.0288 0.0582 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 -0.06 0.00 0.00 0.16 -0.14 -0.04 0.00 2 6 0.00 0.00 -0.10 -0.00 -0.00 -0.15 -0.07 0.13 -0.00 3 5 0.00 0.00 0.13 -0.00 -0.00 -0.12 0.19 0.16 0.00 4 1 0.00 0.00 -0.36 -0.00 -0.00 -0.37 0.28 0.36 0.00 5 1 0.00 0.00 0.90 -0.00 -0.00 0.14 0.33 -0.01 -0.00 6 1 -0.02 -0.05 -0.05 0.19 0.03 -0.29 -0.12 0.22 -0.00 7 1 0.02 0.05 -0.05 -0.19 -0.03 -0.29 -0.12 0.22 0.00 8 6 -0.00 0.00 -0.03 0.00 0.00 0.09 -0.18 -0.04 0.00 9 6 0.00 0.02 -0.01 0.11 -0.06 0.05 -0.11 -0.05 -0.00 10 6 0.00 0.02 0.01 0.11 -0.06 -0.01 0.09 -0.05 -0.00 11 6 0.00 -0.00 0.03 -0.00 0.00 -0.05 0.21 -0.05 0.00 12 6 -0.00 -0.02 0.01 -0.11 0.06 -0.01 0.09 -0.05 0.00 13 6 -0.00 -0.02 -0.01 -0.11 0.06 0.05 -0.11 -0.05 0.00 14 1 -0.00 -0.04 -0.02 -0.19 0.10 0.08 -0.17 -0.05 0.00 15 1 -0.00 -0.04 0.03 -0.19 0.11 -0.04 0.17 -0.04 0.00 16 1 0.00 0.00 0.05 -0.00 0.00 -0.10 0.40 -0.05 0.00 17 1 0.00 0.04 0.03 0.19 -0.11 -0.04 0.17 -0.04 -0.00 18 1 0.00 0.04 -0.02 0.19 -0.10 0.08 -0.17 -0.05 -0.00 19 1 -0.02 0.03 -0.06 -0.20 -0.04 0.29 -0.11 -0.08 -0.00 20 1 0.02 -0.03 -0.06 0.20 0.04 0.29 -0.11 -0.08 0.00 4 5 6 A" A' A' Frequencies -- 120.0955 263.6703 304.6415 Red. masses -- 1.3690 2.7315 3.7334 Frc consts -- 0.0116 0.1119 0.2041 IR Inten -- 1.3384 2.1475 0.0072 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.02 0.17 0.01 -0.00 -0.05 0.04 0.00 2 6 0.00 -0.00 -0.11 0.20 0.08 -0.00 -0.02 0.23 0.00 3 5 -0.00 -0.00 0.14 -0.15 0.03 -0.00 -0.16 0.25 -0.00 4 1 -0.00 -0.00 0.59 -0.31 -0.33 -0.00 -0.25 0.04 -0.00 5 1 -0.00 0.00 -0.20 -0.40 0.34 0.00 -0.31 0.43 0.00 6 1 0.20 0.30 -0.39 0.21 0.02 0.01 -0.06 0.26 0.01 7 1 -0.20 -0.30 -0.39 0.21 0.02 -0.01 -0.06 0.26 -0.01 8 6 0.00 0.00 -0.02 -0.06 -0.01 0.00 0.02 -0.03 -0.00 9 6 0.00 0.02 -0.01 -0.14 -0.02 -0.00 0.14 -0.09 -0.02 10 6 0.00 0.02 0.02 -0.02 -0.02 -0.00 0.04 -0.10 -0.02 11 6 -0.00 0.00 0.03 0.13 -0.02 -0.00 -0.12 -0.12 0.00 12 6 -0.00 -0.02 0.02 -0.02 -0.02 0.00 0.04 -0.10 0.02 13 6 -0.00 -0.02 -0.01 -0.14 -0.02 0.00 0.14 -0.09 0.02 14 1 -0.00 -0.04 -0.02 -0.19 -0.02 -0.00 0.22 -0.12 -0.00 15 1 -0.00 -0.04 0.03 -0.00 -0.02 0.00 0.05 -0.08 0.00 16 1 -0.00 0.00 0.04 0.30 -0.02 -0.00 -0.30 -0.13 0.00 17 1 0.00 0.04 0.03 -0.00 -0.02 -0.00 0.05 -0.08 -0.00 18 1 0.00 0.04 -0.02 -0.19 -0.02 0.00 0.22 -0.12 0.00 19 1 -0.07 -0.03 0.04 0.22 -0.07 0.00 -0.02 0.01 -0.00 20 1 0.07 0.03 0.04 0.22 -0.07 -0.00 -0.02 0.01 0.00 7 8 9 A" A" A' Frequencies -- 337.6523 414.1929 501.9544 Red. masses -- 2.3798 2.8590 3.2065 Frc consts -- 0.1599 0.2890 0.4760 IR Inten -- 0.2926 0.0009 10.6879 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 0.19 -0.00 -0.00 -0.01 0.01 0.14 -0.00 2 6 0.00 0.00 0.09 -0.00 -0.00 -0.01 -0.10 0.01 0.00 3 5 -0.00 0.00 -0.02 0.00 -0.00 -0.00 -0.01 0.04 0.00 4 1 0.00 -0.00 -0.21 0.00 -0.00 0.01 0.06 0.22 -0.00 5 1 -0.00 0.00 0.03 0.00 -0.00 0.00 0.10 -0.10 0.00 6 1 0.09 0.03 0.01 -0.01 -0.00 0.00 -0.07 -0.01 -0.01 7 1 -0.09 -0.03 0.01 0.01 0.00 0.00 -0.07 -0.01 0.01 8 6 0.00 -0.00 -0.15 -0.00 0.00 0.01 0.27 0.07 0.00 9 6 0.01 0.06 -0.13 0.21 -0.00 0.01 -0.01 -0.03 -0.05 10 6 -0.01 0.08 0.01 -0.20 -0.00 -0.00 -0.12 -0.05 -0.04 11 6 0.00 0.00 0.06 -0.00 0.00 -0.00 0.18 -0.12 -0.00 12 6 0.01 -0.08 0.01 0.20 0.00 -0.00 -0.12 -0.05 0.04 13 6 -0.01 -0.06 -0.13 -0.21 0.00 0.01 -0.01 -0.03 0.05 14 1 -0.02 -0.15 -0.18 -0.46 0.01 0.01 -0.28 -0.10 0.00 15 1 0.02 -0.17 0.06 0.46 0.01 -0.00 -0.41 0.00 0.01 16 1 0.00 -0.00 0.13 -0.00 -0.00 -0.01 0.27 -0.12 -0.00 17 1 -0.02 0.17 0.06 -0.46 -0.01 -0.00 -0.41 0.00 -0.01 18 1 0.02 0.15 -0.18 0.46 -0.01 0.01 -0.28 -0.10 -0.00 19 1 -0.19 -0.29 0.43 0.01 0.00 -0.02 -0.06 0.24 -0.00 20 1 0.19 0.29 0.43 -0.01 -0.00 -0.02 -0.06 0.24 0.00 10 11 12 A" A' A" Frequencies -- 530.8978 593.8615 638.6599 Red. masses -- 1.2144 3.8987 6.3036 Frc consts -- 0.2017 0.8101 1.5149 IR Inten -- 0.0002 4.1185 0.0203 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 0.02 0.08 0.24 0.00 -0.00 -0.00 0.04 2 6 -0.00 0.00 -0.14 0.01 -0.04 -0.00 0.00 0.00 0.00 3 5 -0.00 0.00 0.01 0.01 -0.09 -0.00 -0.00 0.00 0.00 4 1 -0.00 0.00 0.50 0.10 0.10 0.00 -0.00 -0.00 0.02 5 1 -0.00 0.00 0.01 0.15 -0.26 -0.00 -0.00 0.00 0.00 6 1 -0.26 -0.40 0.24 0.11 -0.16 -0.01 0.00 -0.03 0.01 7 1 0.26 0.40 0.24 0.11 -0.16 0.01 -0.00 0.03 0.01 8 6 0.00 -0.00 -0.00 -0.14 0.19 0.00 0.00 -0.00 0.14 9 6 -0.00 -0.00 -0.00 -0.07 -0.00 -0.12 -0.00 0.24 0.20 10 6 0.00 -0.00 0.00 0.08 -0.04 -0.11 -0.00 0.26 -0.24 11 6 0.00 0.00 0.00 -0.12 -0.21 -0.00 0.00 0.00 -0.14 12 6 -0.00 0.00 0.00 0.08 -0.04 0.11 0.00 -0.26 -0.24 13 6 0.00 0.00 -0.00 -0.07 -0.00 0.12 0.00 -0.24 0.20 14 1 0.00 -0.00 -0.01 0.14 -0.15 0.03 0.00 -0.10 0.28 15 1 -0.00 -0.00 0.01 0.36 0.11 0.03 -0.00 -0.12 -0.32 16 1 0.00 0.00 0.00 -0.10 -0.21 0.00 -0.00 0.00 0.29 17 1 0.00 0.00 0.01 0.36 0.11 -0.03 0.00 0.12 -0.32 18 1 -0.00 0.00 -0.01 0.14 -0.15 -0.03 -0.00 0.10 0.28 19 1 -0.22 -0.05 0.17 0.05 0.24 0.01 -0.06 -0.01 0.09 20 1 0.22 0.05 0.17 0.05 0.24 -0.01 0.06 0.01 0.09 13 14 15 A' A' A' Frequencies -- 712.6418 746.2539 787.3390 Red. masses -- 1.6241 2.1600 1.7276 Frc consts -- 0.4860 0.7087 0.6310 IR Inten -- 45.1772 8.6705 22.3087 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 -0.00 0.11 0.04 -0.00 -0.09 -0.04 -0.00 2 6 -0.00 0.00 -0.00 -0.08 -0.02 0.00 0.01 0.01 -0.00 3 5 -0.00 -0.01 -0.00 -0.10 0.09 -0.00 0.10 -0.04 0.00 4 1 0.00 0.00 0.00 0.09 0.52 -0.00 -0.10 -0.49 -0.00 5 1 0.01 -0.01 0.00 0.16 -0.22 -0.00 -0.18 0.31 -0.00 6 1 0.01 -0.01 0.00 0.03 -0.15 -0.00 -0.11 0.19 -0.01 7 1 0.01 -0.01 -0.00 0.03 -0.15 0.00 -0.11 0.19 0.01 8 6 -0.08 0.01 -0.00 0.12 -0.06 0.00 0.17 0.01 -0.00 9 6 0.06 0.00 -0.01 -0.08 -0.03 0.07 -0.06 0.01 -0.02 10 6 -0.14 0.00 -0.01 0.02 -0.03 0.08 0.01 0.01 -0.02 11 6 0.06 -0.01 -0.00 -0.09 0.08 -0.00 -0.10 -0.02 -0.00 12 6 -0.14 0.00 0.01 0.02 -0.03 -0.08 0.01 0.01 0.02 13 6 0.06 0.00 0.01 -0.08 -0.03 -0.07 -0.06 0.01 0.02 14 1 0.50 -0.00 0.01 0.07 0.02 -0.04 -0.05 -0.00 0.01 15 1 0.20 0.01 0.00 0.40 -0.13 -0.02 0.37 0.04 0.01 16 1 0.60 -0.01 -0.00 0.29 0.08 0.00 0.38 -0.02 0.00 17 1 0.20 0.01 -0.00 0.40 -0.13 0.02 0.37 0.04 -0.01 18 1 0.50 -0.00 -0.01 0.07 0.02 0.04 -0.05 -0.00 -0.01 19 1 -0.00 -0.01 0.01 0.09 0.07 0.00 -0.12 0.04 -0.01 20 1 -0.00 -0.01 -0.01 0.09 0.07 -0.00 -0.12 0.04 0.01 16 17 18 A' A" A" Frequencies -- 837.9486 846.8708 856.7339 Red. masses -- 3.4404 1.2670 1.2575 Frc consts -- 1.4233 0.5354 0.5438 IR Inten -- 0.7563 2.1155 1.7171 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.27 0.00 0.00 -0.00 0.11 0.00 0.00 -0.08 2 6 0.04 0.05 -0.00 -0.00 -0.00 -0.02 0.00 -0.00 0.01 3 5 0.09 -0.15 -0.00 -0.00 0.00 -0.03 -0.00 -0.00 0.03 4 1 -0.05 -0.49 0.00 0.00 0.00 0.23 0.00 0.00 -0.19 5 1 -0.06 0.04 0.00 -0.00 0.00 0.14 0.00 -0.00 -0.12 6 1 -0.01 0.14 -0.01 0.22 -0.23 -0.05 -0.18 0.18 0.04 7 1 -0.01 0.14 0.01 -0.22 0.23 -0.05 0.18 -0.18 0.04 8 6 -0.06 0.02 0.00 0.00 -0.00 0.01 -0.00 -0.00 -0.00 9 6 0.01 -0.05 0.12 0.05 0.00 -0.03 0.06 -0.00 0.02 10 6 -0.00 -0.10 0.15 0.04 0.01 -0.01 0.06 -0.01 0.01 11 6 0.03 0.09 -0.00 -0.00 -0.00 0.01 0.00 0.00 -0.01 12 6 -0.00 -0.10 -0.15 -0.04 -0.01 -0.01 -0.06 0.01 0.01 13 6 0.01 -0.05 -0.12 -0.05 -0.00 -0.03 -0.06 0.00 0.02 14 1 0.07 -0.02 -0.11 0.32 -0.01 -0.03 0.40 0.01 0.03 15 1 -0.06 -0.28 -0.05 0.29 -0.04 0.01 0.38 0.03 -0.00 16 1 -0.10 0.09 -0.00 0.00 -0.00 0.04 -0.00 -0.00 -0.03 17 1 -0.06 -0.28 0.05 -0.29 0.04 0.01 -0.38 -0.03 -0.00 18 1 0.07 -0.02 0.11 -0.32 0.01 -0.03 -0.40 -0.01 0.03 19 1 -0.11 0.35 -0.00 0.32 0.15 -0.16 -0.25 -0.12 0.12 20 1 -0.11 0.35 0.00 -0.32 -0.15 -0.16 0.25 0.12 0.12 19 20 21 A' A" A' Frequencies -- 919.3953 974.6790 977.4120 Red. masses -- 1.4434 1.3777 1.9849 Frc consts -- 0.7189 0.7712 1.1172 IR Inten -- 3.8431 0.0001 20.9050 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.02 -0.00 -0.00 -0.00 0.00 -0.01 -0.04 -0.00 2 6 0.04 0.02 0.00 0.00 0.00 0.00 0.05 0.20 0.00 3 5 -0.03 -0.03 0.00 -0.00 -0.00 -0.00 -0.10 -0.18 -0.00 4 1 0.02 0.08 -0.00 0.00 0.00 0.01 0.03 0.08 0.00 5 1 0.07 -0.15 0.00 0.00 -0.00 0.01 0.28 -0.68 0.00 6 1 0.05 -0.01 0.01 0.00 -0.00 -0.00 -0.12 0.37 0.03 7 1 0.05 -0.01 -0.01 -0.00 0.00 -0.00 -0.12 0.37 -0.03 8 6 -0.07 0.00 0.00 0.00 -0.00 0.00 0.06 -0.02 -0.00 9 6 0.10 -0.00 0.00 -0.09 -0.00 0.00 -0.02 -0.00 -0.01 10 6 -0.01 -0.00 0.01 0.09 0.00 -0.00 -0.01 0.01 -0.02 11 6 -0.10 0.00 0.00 0.00 -0.00 0.00 0.02 0.01 -0.00 12 6 -0.01 -0.00 -0.01 -0.09 -0.00 -0.00 -0.01 0.01 0.02 13 6 0.10 -0.00 -0.00 0.09 0.00 0.00 -0.02 -0.00 0.01 14 1 -0.54 0.00 -0.01 -0.48 -0.00 -0.01 0.08 0.00 0.02 15 1 0.04 -0.01 -0.00 0.51 -0.00 0.00 0.06 0.03 0.01 16 1 0.57 0.00 0.00 -0.00 -0.00 0.00 -0.12 0.01 0.00 17 1 0.04 -0.01 0.00 -0.51 0.00 0.00 0.06 0.03 -0.01 18 1 -0.54 0.00 0.01 0.48 0.00 -0.01 0.08 0.00 -0.02 19 1 0.02 -0.03 -0.00 0.01 0.00 -0.00 0.04 -0.08 -0.01 20 1 0.02 -0.03 0.00 -0.01 -0.00 -0.00 0.04 -0.08 0.01 22 23 24 A' A' A' Frequencies -- 994.0368 1021.0431 1044.5380 Red. masses -- 1.2941 6.2811 2.9305 Frc consts -- 0.7534 3.8581 1.8838 IR Inten -- 0.1214 0.0416 0.9230 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.00 0.00 0.00 0.04 0.00 0.28 -0.01 0.00 2 6 -0.01 0.01 -0.00 -0.01 -0.01 -0.00 -0.27 0.03 -0.00 3 5 -0.00 -0.01 0.00 0.01 0.01 0.00 0.07 -0.05 0.00 4 1 -0.00 -0.01 -0.00 -0.00 -0.04 -0.00 -0.06 -0.34 -0.00 5 1 0.01 -0.02 -0.00 -0.02 0.05 -0.00 -0.10 0.16 -0.00 6 1 -0.02 0.03 -0.00 0.01 -0.02 -0.01 -0.39 0.28 -0.03 7 1 -0.02 0.03 0.00 0.01 -0.02 0.01 -0.39 0.28 0.03 8 6 0.00 -0.00 0.00 -0.00 0.01 0.00 -0.08 -0.02 0.00 9 6 -0.04 0.00 0.00 -0.00 -0.20 -0.34 0.03 -0.01 0.02 10 6 0.08 0.00 -0.00 0.00 -0.02 0.03 -0.00 0.01 -0.05 11 6 -0.09 -0.00 0.00 -0.00 0.41 0.00 -0.00 0.02 0.00 12 6 0.08 0.00 0.00 0.00 -0.02 -0.03 -0.00 0.01 0.05 13 6 -0.04 0.00 -0.00 -0.00 -0.20 0.34 0.03 -0.01 -0.02 14 1 0.26 0.00 0.00 0.00 -0.20 0.35 -0.13 -0.07 -0.06 15 1 -0.51 0.00 -0.00 -0.01 -0.05 0.01 0.01 -0.05 0.09 16 1 0.56 0.00 0.00 0.01 0.42 0.00 0.01 0.03 0.00 17 1 -0.51 0.00 0.00 -0.01 -0.05 -0.01 0.01 -0.05 -0.09 18 1 0.26 0.00 -0.00 0.00 -0.20 -0.35 -0.13 -0.07 0.06 19 1 0.00 -0.00 0.00 0.00 0.02 0.01 0.25 -0.02 0.02 20 1 0.00 -0.00 -0.00 0.00 0.02 -0.01 0.25 -0.02 -0.02 25 26 27 A' A" A" Frequencies -- 1050.5091 1051.0251 1103.6098 Red. masses -- 2.2208 1.5483 1.5551 Frc consts -- 1.4440 1.0077 1.1159 IR Inten -- 4.0766 28.1790 2.3665 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.03 -0.00 -0.00 0.00 -0.09 -0.00 -0.00 -0.05 2 6 -0.05 0.01 0.00 0.00 -0.00 0.09 0.00 -0.00 0.06 3 5 0.01 -0.01 -0.00 -0.00 0.00 -0.12 -0.00 0.00 -0.10 4 1 -0.01 -0.05 0.00 0.00 0.00 0.43 -0.00 0.00 0.31 5 1 -0.01 0.01 0.00 0.00 0.00 0.45 0.00 -0.00 0.35 6 1 -0.08 0.06 -0.00 0.24 -0.06 -0.06 -0.01 0.14 -0.02 7 1 -0.08 0.06 0.00 -0.24 0.06 -0.06 0.01 -0.14 -0.02 8 6 -0.01 0.02 -0.00 0.00 -0.00 -0.06 0.00 0.00 0.04 9 6 0.00 0.04 -0.09 0.00 0.04 0.05 0.00 -0.09 -0.03 10 6 0.00 -0.03 0.19 0.00 -0.03 0.03 -0.00 0.05 -0.05 11 6 -0.00 -0.12 -0.00 0.00 0.00 -0.05 0.00 -0.00 0.07 12 6 0.00 -0.03 -0.19 -0.00 0.03 0.03 0.00 -0.05 -0.05 13 6 0.00 0.04 0.09 -0.00 -0.04 0.05 -0.00 0.09 -0.03 14 1 -0.02 0.34 0.25 0.01 -0.12 0.01 0.00 0.39 0.13 15 1 0.00 0.30 -0.38 0.00 0.15 -0.03 -0.00 -0.22 0.05 16 1 -0.00 -0.13 -0.00 0.00 0.00 -0.24 -0.00 -0.00 0.46 17 1 0.00 0.30 0.38 -0.00 -0.15 -0.03 0.00 0.22 0.05 18 1 -0.02 0.34 -0.25 -0.01 0.12 0.01 -0.00 -0.39 0.13 19 1 0.06 -0.05 0.00 -0.01 -0.38 0.07 -0.13 0.00 0.03 20 1 0.06 -0.05 -0.00 0.01 0.38 0.07 0.13 -0.00 0.03 28 29 30 A" A" A' Frequencies -- 1152.9133 1182.4381 1203.9270 Red. masses -- 1.2247 1.1274 1.1562 Frc consts -- 0.9591 0.9287 0.9873 IR Inten -- 21.6792 0.0316 0.2112 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 0.06 -0.00 -0.00 -0.01 0.00 0.01 0.00 2 6 0.00 0.00 0.03 0.00 -0.00 -0.00 0.00 0.00 0.00 3 5 0.00 0.00 -0.09 -0.00 0.00 0.01 0.00 -0.00 0.00 4 1 -0.00 -0.00 0.26 -0.00 -0.00 -0.02 0.00 0.00 -0.00 5 1 0.00 -0.00 0.30 0.00 -0.00 -0.02 -0.00 0.00 -0.00 6 1 -0.23 0.31 0.02 0.03 -0.03 -0.00 0.01 -0.00 -0.00 7 1 0.23 -0.31 0.02 -0.03 0.03 -0.00 0.01 -0.00 0.00 8 6 0.00 -0.00 0.04 0.00 0.00 -0.00 -0.00 -0.01 0.00 9 6 0.00 0.05 -0.02 -0.00 0.01 -0.01 0.00 -0.05 0.03 10 6 -0.00 -0.03 0.00 0.00 -0.04 -0.03 -0.00 0.05 0.02 11 6 -0.00 0.00 -0.00 0.00 -0.00 0.07 -0.00 0.00 -0.00 12 6 0.00 0.03 0.00 -0.00 0.04 -0.03 -0.00 0.05 -0.02 13 6 -0.00 -0.05 -0.02 0.00 -0.01 -0.01 0.00 -0.05 -0.03 14 1 0.00 -0.24 -0.13 0.00 -0.12 -0.07 0.00 -0.42 -0.24 15 1 -0.00 0.08 -0.03 0.00 0.42 -0.24 0.00 0.44 -0.25 16 1 0.00 0.00 -0.12 -0.00 -0.00 0.69 0.00 0.01 -0.00 17 1 0.00 -0.08 -0.03 -0.00 -0.42 -0.24 0.00 0.44 0.25 18 1 -0.00 0.24 -0.13 -0.00 0.12 -0.07 0.00 -0.42 0.24 19 1 -0.14 0.39 -0.02 0.01 -0.05 0.00 -0.02 0.02 0.01 20 1 0.14 -0.39 -0.02 -0.01 0.05 0.00 -0.02 0.02 -0.01 31 32 33 A' A' A' Frequencies -- 1223.0517 1232.7442 1286.2702 Red. masses -- 2.4024 1.2885 1.5832 Frc consts -- 2.1173 1.1537 1.5433 IR Inten -- 2.4332 13.0796 59.3365 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.11 0.00 0.02 -0.04 0.00 0.05 -0.05 -0.00 2 6 -0.03 0.03 -0.00 0.06 -0.08 -0.00 0.07 -0.14 0.00 3 5 0.00 0.03 -0.00 -0.02 -0.08 -0.00 -0.05 0.14 0.00 4 1 -0.10 -0.22 0.00 0.25 0.60 0.00 -0.24 -0.30 -0.00 5 1 0.13 -0.15 0.00 -0.33 0.34 0.00 0.37 -0.37 -0.00 6 1 0.04 -0.13 0.02 -0.17 0.33 -0.03 -0.17 0.30 -0.05 7 1 0.04 -0.13 -0.02 -0.17 0.33 0.03 -0.17 0.30 0.05 8 6 0.02 0.30 0.00 -0.01 0.08 -0.00 -0.03 0.03 0.00 9 6 -0.00 0.04 0.00 0.00 0.01 -0.00 0.00 0.00 -0.00 10 6 -0.00 -0.07 0.07 0.00 -0.02 0.02 0.00 -0.01 0.01 11 6 0.00 0.03 -0.00 -0.00 0.01 -0.00 -0.00 0.00 0.00 12 6 -0.00 -0.07 -0.07 0.00 -0.02 -0.02 0.00 -0.01 -0.01 13 6 -0.00 0.04 -0.00 0.00 0.01 0.00 0.00 0.00 0.00 14 1 0.01 -0.32 -0.22 -0.01 -0.08 -0.05 -0.01 -0.03 -0.02 15 1 0.00 -0.23 0.02 -0.00 -0.07 0.01 -0.00 -0.03 0.00 16 1 -0.00 0.02 -0.00 0.00 0.01 -0.00 0.00 0.00 -0.00 17 1 0.00 -0.23 -0.02 -0.00 -0.07 -0.01 -0.00 -0.03 -0.00 18 1 0.01 -0.32 0.22 -0.01 -0.08 0.05 -0.01 -0.03 0.02 19 1 0.14 -0.38 0.01 -0.08 0.07 0.01 -0.23 0.29 0.02 20 1 0.14 -0.38 -0.01 -0.08 0.07 -0.01 -0.23 0.29 -0.02 34 35 36 A" A" A' Frequencies -- 1290.0596 1337.1371 1356.6222 Red. masses -- 1.3841 3.0484 1.5026 Frc consts -- 1.3572 3.2113 1.6293 IR Inten -- 1.1911 0.2094 30.0344 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 -0.09 0.00 -0.00 0.01 -0.08 0.14 0.00 2 6 -0.00 0.00 0.07 0.00 0.00 -0.04 0.01 -0.13 0.00 3 5 0.00 -0.00 0.03 0.00 -0.00 -0.01 -0.01 0.04 -0.00 4 1 0.00 0.00 -0.07 0.00 0.00 0.01 -0.05 -0.03 0.00 5 1 -0.00 0.00 -0.08 -0.00 0.00 0.02 0.07 -0.07 0.00 6 1 0.39 -0.29 -0.04 -0.16 0.10 0.01 0.00 0.33 -0.20 7 1 -0.39 0.29 -0.04 0.16 -0.10 0.01 0.00 0.33 0.20 8 6 0.00 -0.00 0.10 -0.00 -0.00 0.17 0.02 -0.03 -0.00 9 6 -0.00 0.03 -0.04 -0.00 0.16 -0.08 -0.00 -0.01 0.01 10 6 -0.00 -0.04 -0.03 0.00 -0.15 -0.09 -0.00 0.01 -0.01 11 6 0.00 -0.00 0.04 0.00 -0.00 0.18 0.00 -0.00 0.00 12 6 0.00 0.04 -0.03 -0.00 0.15 -0.09 -0.00 0.01 0.01 13 6 0.00 -0.03 -0.04 0.00 -0.16 -0.08 -0.00 -0.01 -0.01 14 1 -0.00 -0.10 -0.08 -0.00 0.22 0.14 0.02 0.02 0.01 15 1 -0.00 -0.11 0.06 -0.00 -0.15 0.08 0.00 0.03 -0.00 16 1 -0.00 -0.00 -0.05 -0.00 -0.00 -0.27 0.00 -0.00 -0.00 17 1 0.00 0.11 0.06 0.00 0.15 0.08 0.00 0.03 0.00 18 1 0.00 0.10 -0.08 0.00 -0.22 0.14 0.02 0.02 -0.01 19 1 -0.38 0.25 0.04 0.27 -0.40 0.01 0.38 -0.42 -0.04 20 1 0.38 -0.25 0.04 -0.27 0.40 0.01 0.38 -0.42 0.04 37 38 39 A" A' A" Frequencies -- 1368.0166 1407.8229 1488.1573 Red. masses -- 1.2675 1.1002 2.1351 Frc consts -- 1.3976 1.2847 2.7859 IR Inten -- 0.4329 12.2896 4.5661 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 0.02 0.02 -0.04 -0.00 -0.00 -0.00 0.03 2 6 -0.00 0.00 0.02 -0.08 0.01 0.00 -0.00 -0.00 0.00 3 5 0.00 -0.00 0.00 -0.00 -0.02 0.00 -0.00 0.00 0.00 4 1 0.00 -0.00 -0.00 0.01 -0.00 -0.00 -0.00 -0.00 0.00 5 1 -0.00 0.00 -0.01 -0.02 -0.00 -0.00 0.00 -0.00 -0.00 6 1 0.07 -0.04 -0.01 0.50 0.18 -0.43 0.02 -0.01 0.00 7 1 -0.07 0.04 -0.01 0.50 0.18 0.43 -0.02 0.01 0.00 8 6 -0.00 0.00 -0.10 -0.00 0.01 0.00 -0.00 0.00 -0.16 9 6 0.00 0.06 -0.02 0.00 0.00 -0.00 0.00 0.09 0.05 10 6 -0.00 0.02 0.03 0.00 -0.00 0.00 -0.00 -0.14 0.01 11 6 -0.00 0.00 0.06 -0.00 -0.00 0.00 -0.00 0.00 -0.13 12 6 0.00 -0.02 0.03 0.00 -0.00 -0.00 0.00 0.14 0.01 13 6 -0.00 -0.06 -0.02 0.00 0.00 0.00 -0.00 -0.09 0.05 14 1 -0.00 0.43 0.26 -0.01 -0.01 -0.00 -0.00 0.13 0.19 15 1 0.00 0.31 -0.16 0.00 -0.01 0.00 -0.00 -0.30 0.27 16 1 0.00 0.00 -0.29 -0.00 -0.00 0.00 0.00 0.00 0.63 17 1 -0.00 -0.31 -0.16 0.00 -0.01 -0.00 0.00 0.30 0.27 18 1 0.00 -0.43 0.26 -0.01 -0.01 0.00 0.00 -0.13 0.19 19 1 -0.13 0.22 -0.01 -0.14 0.06 0.05 -0.06 0.18 -0.01 20 1 0.13 -0.22 -0.01 -0.14 0.06 -0.05 0.06 -0.18 -0.01 40 41 42 A' A' A" Frequencies -- 1493.7499 1531.2315 1621.3714 Red. masses -- 1.1029 2.1788 5.2548 Frc consts -- 1.4499 3.0099 8.1390 IR Inten -- 4.1695 11.9515 0.8540 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.07 0.00 0.00 -0.03 -0.00 -0.00 0.00 0.03 2 6 0.01 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 3 5 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 4 1 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 5 1 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 6 1 -0.05 -0.01 0.04 0.00 0.01 -0.01 0.01 -0.00 0.00 7 1 -0.05 -0.01 -0.04 0.00 0.01 0.01 -0.01 0.00 0.00 8 6 0.01 -0.01 -0.00 0.00 0.14 0.00 -0.00 0.00 -0.29 9 6 -0.00 0.00 -0.00 0.00 -0.07 0.10 0.00 -0.10 0.18 10 6 0.00 0.01 0.00 -0.00 -0.11 -0.11 -0.00 -0.07 -0.20 11 6 0.00 -0.01 -0.00 0.00 0.10 0.00 -0.00 -0.00 0.35 12 6 0.00 0.01 -0.00 -0.00 -0.11 0.11 0.00 0.07 -0.20 13 6 -0.00 0.00 0.00 0.00 -0.07 -0.10 -0.00 0.10 0.18 14 1 -0.00 0.00 0.00 -0.00 0.42 0.16 0.00 -0.30 -0.04 15 1 0.00 -0.01 0.01 0.00 0.44 -0.20 0.00 -0.25 -0.04 16 1 -0.00 -0.01 0.00 -0.00 0.13 -0.00 -0.00 -0.00 -0.50 17 1 0.00 -0.01 -0.01 0.00 0.44 0.20 -0.00 0.25 -0.04 18 1 -0.00 0.00 -0.00 -0.00 0.42 -0.16 -0.00 0.30 -0.04 19 1 -0.41 -0.36 0.44 -0.03 -0.06 0.03 -0.04 0.16 -0.02 20 1 -0.41 -0.36 -0.44 -0.03 -0.06 -0.03 0.04 -0.16 -0.02 43 44 45 A' A' A' Frequencies -- 1642.1887 2568.1645 2636.0366 Red. masses -- 5.4207 1.0545 1.1269 Frc consts -- 8.6130 4.0977 4.6135 IR Inten -- 8.6891 152.9955 144.5812 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.03 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 2 6 -0.01 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 3 5 0.00 -0.00 0.00 -0.00 0.07 0.00 -0.11 -0.01 -0.00 4 1 -0.00 -0.01 0.00 0.61 -0.25 0.00 0.68 -0.30 -0.00 5 1 0.00 0.00 0.00 -0.59 -0.46 -0.00 0.51 0.41 0.00 6 1 0.00 -0.01 -0.00 -0.00 0.00 -0.00 -0.01 -0.00 -0.01 7 1 0.00 -0.01 0.00 -0.00 0.00 0.00 -0.01 -0.00 0.01 8 6 0.00 -0.22 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 9 6 -0.00 0.29 -0.08 -0.00 0.00 0.00 -0.00 0.00 0.00 10 6 0.00 -0.27 -0.07 0.00 -0.00 -0.00 -0.00 0.00 -0.00 11 6 -0.00 0.14 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 12 6 0.00 -0.27 0.07 0.00 -0.00 0.00 -0.00 0.00 0.00 13 6 -0.00 0.29 0.08 -0.00 0.00 -0.00 -0.00 0.00 -0.00 14 1 0.01 -0.32 -0.27 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 15 1 0.00 0.25 -0.23 0.00 -0.00 -0.00 -0.00 0.00 -0.00 16 1 0.00 0.15 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 17 1 0.00 0.25 0.23 0.00 -0.00 0.00 -0.00 0.00 0.00 18 1 0.01 -0.32 0.27 0.00 -0.00 0.00 -0.00 -0.00 0.00 19 1 -0.01 0.02 0.01 0.00 0.00 0.00 -0.00 -0.00 -0.00 20 1 -0.01 0.02 -0.01 0.00 0.00 -0.00 -0.00 -0.00 0.00 46 47 48 A' A" A' Frequencies -- 2967.2996 2978.0498 3024.9102 Red. masses -- 1.0622 1.0917 1.0595 Frc consts -- 5.5105 5.7045 5.7118 IR Inten -- 23.0922 5.5873 30.0546 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.00 0.00 0.00 0.01 -0.06 -0.04 -0.00 2 6 -0.06 -0.04 0.00 -0.00 -0.00 -0.09 -0.00 -0.00 -0.00 3 5 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 4 1 0.02 -0.01 0.00 -0.00 0.00 0.01 0.00 0.00 0.00 5 1 0.01 0.00 -0.00 0.00 0.00 -0.00 0.01 0.01 0.00 6 1 0.35 0.25 0.56 0.36 0.27 0.53 0.02 0.02 0.04 7 1 0.35 0.25 -0.56 -0.36 -0.27 0.53 0.02 0.02 -0.04 8 6 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 9 6 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 10 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 11 6 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 13 6 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 14 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.01 0.01 15 1 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 16 1 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 17 1 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 18 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.01 -0.01 19 1 -0.02 -0.02 -0.04 -0.05 -0.04 -0.08 0.33 0.24 0.57 20 1 -0.02 -0.02 0.04 0.05 0.04 -0.08 0.33 0.24 -0.57 49 50 51 A" A' A" Frequencies -- 3059.2583 3147.8500 3148.6086 Red. masses -- 1.1039 1.0866 1.0876 Frc consts -- 6.0871 6.3437 6.3525 IR Inten -- 20.0183 10.6894 6.6252 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.09 0.00 0.00 0.00 0.00 0.00 -0.00 2 6 -0.00 -0.00 -0.01 0.00 -0.00 0.00 0.00 -0.00 -0.00 3 5 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 4 1 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 5 1 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 6 1 0.05 0.04 0.07 0.00 0.00 -0.00 0.00 0.00 0.00 7 1 -0.05 -0.04 0.07 0.00 0.00 0.00 -0.00 -0.00 0.00 8 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.02 0.05 -0.00 -0.03 -0.05 10 6 0.00 -0.00 -0.00 -0.00 0.01 -0.02 0.00 -0.01 0.02 11 6 -0.00 -0.00 0.00 0.00 -0.02 0.00 0.00 -0.00 -0.00 12 6 -0.00 0.00 -0.00 -0.00 0.01 0.02 -0.00 0.01 0.02 13 6 -0.00 -0.00 0.00 0.00 0.02 -0.05 0.00 0.03 -0.05 14 1 0.00 0.01 -0.01 -0.01 -0.29 0.52 -0.01 -0.33 0.57 15 1 0.00 0.00 0.00 0.00 -0.17 -0.30 0.00 -0.12 -0.22 16 1 -0.00 0.00 0.00 -0.00 0.21 0.00 -0.00 0.00 0.00 17 1 -0.00 -0.00 0.00 0.00 -0.17 0.30 -0.00 0.12 -0.22 18 1 -0.00 -0.01 -0.01 -0.01 -0.29 -0.52 0.01 0.33 0.57 19 1 0.34 0.24 0.56 -0.01 -0.01 -0.01 0.01 0.01 0.01 20 1 -0.34 -0.24 0.56 -0.01 -0.01 0.01 -0.01 -0.01 0.01 52 53 54 A' A" A' Frequencies -- 3163.5442 3171.9305 3184.6339 Red. masses -- 1.0890 1.0930 1.0971 Frc consts -- 6.4214 6.4794 6.5559 IR Inten -- 3.8305 31.2598 15.8207 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 2 6 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 3 5 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 4 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 5 1 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 6 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 8 6 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 9 6 -0.00 -0.02 -0.03 -0.00 -0.01 -0.02 0.00 0.01 0.01 10 6 -0.00 0.02 -0.03 -0.00 0.03 -0.05 0.00 -0.02 0.04 11 6 0.00 -0.06 -0.00 -0.00 -0.00 0.00 0.00 -0.06 0.00 12 6 -0.00 0.02 0.03 0.00 -0.03 -0.05 0.00 -0.02 -0.04 13 6 -0.00 -0.02 0.03 0.00 0.01 -0.02 0.00 0.01 -0.01 14 1 0.00 0.17 -0.30 -0.00 -0.12 0.21 -0.00 -0.07 0.12 15 1 0.00 -0.20 -0.35 -0.00 0.33 0.57 -0.00 0.23 0.41 16 1 -0.00 0.66 0.00 -0.00 0.00 -0.01 -0.00 0.72 0.00 17 1 0.00 -0.20 0.35 0.00 -0.33 0.57 -0.00 0.23 -0.41 18 1 0.00 0.17 0.30 0.00 0.12 0.21 -0.00 -0.07 -0.12 19 1 0.00 0.00 0.01 0.00 0.00 0.00 -0.00 -0.00 -0.00 20 1 0.00 0.00 -0.01 -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 5 and mass 11.00931 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 6 and mass 12.00000 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 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Molecular mass: 118.09538 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 409.629139 2049.456671 2287.033837 X -0.250041 -0.000000 0.968235 Y 0.968235 0.000000 0.250041 Z -0.000000 1.000000 0.000000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21144 0.04226 0.03787 Rotational constants (GHZ): 4.40579 0.88059 0.78912 1 imaginary frequencies ignored. Zero-point vibrational energy 434465.2 (Joules/Mol) 103.83967 (Kcal/Mol) Warning -- explicit consideration of 10 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 54.82 145.54 172.79 379.36 438.31 (Kelvin) 485.81 595.93 722.20 763.84 854.43 918.89 1025.33 1073.69 1132.81 1205.62 1218.46 1232.65 1322.80 1402.35 1406.28 1430.20 1469.05 1502.86 1511.45 1512.19 1587.85 1658.79 1701.26 1732.18 1759.70 1773.64 1850.66 1856.11 1923.84 1951.88 1968.27 2025.54 2141.13 2149.17 2203.10 2332.79 2362.74 3695.02 3792.67 4269.28 4284.75 4352.17 4401.59 4529.05 4530.15 4551.63 4563.70 4581.98 Zero-point correction= 0.165479 (Hartree/Particle) Thermal correction to Energy= 0.173846 Thermal correction to Enthalpy= 0.174790 Thermal correction to Gibbs Free Energy= 0.131610 Sum of electronic and zero-point Energies= -336.239737 Sum of electronic and thermal Energies= -336.231370 Sum of electronic and thermal Enthalpies= -336.230426 Sum of electronic and thermal Free Energies= -336.273606 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 109.090 32.052 90.880 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.214 Rotational 0.889 2.981 29.042 Vibrational 107.313 26.090 21.625 Vibration 1 0.594 1.982 5.355 Vibration 2 0.604 1.948 3.432 Vibration 3 0.609 1.933 3.099 Vibration 4 0.670 1.739 1.637 Vibration 5 0.696 1.665 1.391 Vibration 6 0.718 1.600 1.223 Vibration 7 0.778 1.439 0.912 Vibration 8 0.857 1.246 0.653 Vibration 9 0.886 1.182 0.585 Vibration 10 0.951 1.045 0.460 Q Log10(Q) Ln(Q) Total Bot 0.290811D-60 -60.536390 -139.390189 Total V=0 0.378986D+16 15.578623 35.871105 Vib (Bot) 0.116228D-73 -73.934690 -170.240914 Vib (Bot) 1 0.543086D+01 0.734869 1.692098 Vib (Bot) 2 0.202840D+01 0.307154 0.707249 Vib (Bot) 3 0.170158D+01 0.230854 0.531560 Vib (Bot) 4 0.735308D+00 -0.133531 -0.307466 Vib (Bot) 5 0.622623D+00 -0.205775 -0.473814 Vib (Bot) 6 0.550743D+00 -0.259051 -0.596487 Vib (Bot) 7 0.425805D+00 -0.370790 -0.853774 Vib (Bot) 8 0.326857D+00 -0.485642 -1.118231 Vib (Bot) 9 0.300990D+00 -0.521448 -1.200678 Vib (Bot) 10 0.253024D+00 -0.596838 -1.374270 Vib (V=0) 0.151469D+03 2.180323 5.020379 Vib (V=0) 1 0.595383D+01 0.774796 1.784035 Vib (V=0) 2 0.258912D+01 0.413152 0.951318 Vib (V=0) 3 0.227353D+01 0.356700 0.821332 Vib (V=0) 4 0.138920D+01 0.142765 0.328729 Vib (V=0) 5 0.129854D+01 0.113454 0.261237 Vib (V=0) 6 0.124385D+01 0.094769 0.218214 Vib (V=0) 7 0.115674D+01 0.063236 0.145607 Vib (V=0) 8 0.109736D+01 0.040348 0.092905 Vib (V=0) 9 0.108361D+01 0.034871 0.080294 Vib (V=0) 10 0.106038D+01 0.025460 0.058624 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.504433D+08 7.702803 17.736360 Rotational 0.496017D+06 5.695497 13.114366 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000013841 0.000000000 -0.000001732 2 6 -0.000035094 0.000000000 0.000026817 3 5 0.000006969 -0.000000000 -0.000022013 4 1 -0.000015986 0.000000000 0.000052689 5 1 0.000023480 -0.000000000 -0.000027895 6 1 0.000012641 -0.000004770 -0.000004467 7 1 0.000012641 0.000004770 -0.000004467 8 6 0.000020896 -0.000000000 -0.000029388 9 6 -0.000003491 0.000007524 -0.000000416 10 6 0.000002317 -0.000002745 -0.000001463 11 6 0.000001274 -0.000000000 -0.000005216 12 6 0.000002317 0.000002745 -0.000001463 13 6 -0.000003491 -0.000007524 -0.000000416 14 1 -0.000001521 0.000000307 0.000004905 15 1 -0.000001967 -0.000003063 0.000004197 16 1 0.000000518 0.000000000 0.000001466 17 1 -0.000001967 0.000003063 0.000004197 18 1 -0.000001521 -0.000000307 0.000004905 19 1 -0.000002085 0.000003020 -0.000000120 20 1 -0.000002085 -0.000003020 -0.000000120 ------------------------------------------------------------------- Cartesian Forces: Max 0.000052689 RMS 0.000012306 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000050561 RMS 0.000008276 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.00009 0.00079 0.00209 0.01581 0.01678 Eigenvalues --- 0.01715 0.01853 0.02047 0.02313 0.02414 Eigenvalues --- 0.02584 0.02806 0.02900 0.03625 0.03632 Eigenvalues --- 0.04152 0.04338 0.06654 0.07862 0.08738 Eigenvalues --- 0.09512 0.09575 0.10888 0.11447 0.11868 Eigenvalues --- 0.12338 0.12764 0.12911 0.14954 0.18007 Eigenvalues --- 0.19021 0.19538 0.19651 0.19702 0.23709 Eigenvalues --- 0.23816 0.25439 0.27291 0.27902 0.30084 Eigenvalues --- 0.31148 0.32080 0.32576 0.33481 0.34918 Eigenvalues --- 0.35254 0.35415 0.35431 0.35698 0.40692 Eigenvalues --- 0.40917 0.45719 0.45945 0.50303 Eigenvalue 1 is -8.99D-05 should be greater than 0.000000 Eigenvector: D19 D21 D18 D20 D17 1 -0.46032 -0.46032 -0.38568 -0.38568 -0.34408 D16 D4 D7 D1 A11 1 -0.26944 -0.14696 -0.14696 -0.14139 -0.10427 Angle between quadratic step and forces= 52.31 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00013465 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 8.00D-10 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91421 0.00002 0.00000 0.00006 0.00006 2.91427 R2 2.85584 -0.00001 0.00000 -0.00003 -0.00003 2.85582 R3 2.06711 -0.00000 0.00000 -0.00001 -0.00001 2.06710 R4 2.06711 -0.00000 0.00000 -0.00001 -0.00001 2.06710 R5 2.93683 0.00001 0.00000 0.00008 0.00008 2.93690 R6 2.08214 -0.00001 0.00000 -0.00004 -0.00004 2.08210 R7 2.08214 -0.00001 0.00000 -0.00004 -0.00004 2.08210 R8 2.25571 0.00005 0.00000 0.00021 0.00021 2.25592 R9 2.25782 0.00004 0.00000 0.00013 0.00013 2.25796 R10 2.63956 -0.00000 0.00000 -0.00000 -0.00000 2.63955 R11 2.63956 -0.00000 0.00000 -0.00000 -0.00000 2.63955 R12 2.62874 -0.00000 0.00000 -0.00000 -0.00000 2.62874 R13 2.05092 0.00000 0.00000 0.00000 0.00000 2.05093 R14 2.62888 -0.00000 0.00000 -0.00000 -0.00000 2.62887 R15 2.04832 -0.00000 0.00000 -0.00001 -0.00001 2.04831 R16 2.62888 -0.00000 0.00000 -0.00000 -0.00000 2.62887 R17 2.04751 -0.00000 0.00000 -0.00000 -0.00000 2.04751 R18 2.62874 -0.00000 0.00000 -0.00000 -0.00000 2.62874 R19 2.04832 -0.00000 0.00000 -0.00001 -0.00001 2.04831 R20 2.05092 0.00000 0.00000 0.00000 0.00000 2.05093 A1 1.98480 0.00001 0.00000 0.00007 0.00007 1.98487 A2 1.90180 -0.00000 0.00000 -0.00002 -0.00002 1.90178 A3 1.90180 -0.00000 0.00000 -0.00002 -0.00002 1.90178 A4 1.90895 -0.00001 0.00000 -0.00001 -0.00001 1.90893 A5 1.90895 -0.00001 0.00000 -0.00001 -0.00001 1.90893 A6 1.85291 0.00000 0.00000 -0.00002 -0.00002 1.85289 A7 2.06130 0.00000 0.00000 -0.00001 -0.00001 2.06129 A8 1.92490 0.00000 0.00000 0.00002 0.00002 1.92493 A9 1.92490 0.00000 0.00000 0.00002 0.00002 1.92493 A10 1.87354 -0.00000 0.00000 -0.00007 -0.00007 1.87347 A11 1.87354 -0.00000 0.00000 -0.00007 -0.00007 1.87347 A12 1.78453 0.00000 0.00000 0.00013 0.00013 1.78466 A13 2.08413 -0.00002 0.00000 -0.00026 -0.00026 2.08387 A14 2.13378 -0.00000 0.00000 0.00000 0.00000 2.13378 A15 2.06528 0.00002 0.00000 0.00025 0.00025 2.06553 A16 2.11051 0.00000 0.00000 0.00001 0.00001 2.11052 A17 2.11051 0.00000 0.00000 0.00001 0.00001 2.11052 A18 2.06182 -0.00000 0.00000 -0.00002 -0.00002 2.06180 A19 2.11304 0.00000 0.00000 0.00002 0.00002 2.11306 A20 2.08408 -0.00000 0.00000 -0.00001 -0.00001 2.08408 A21 2.08604 -0.00000 0.00000 -0.00001 -0.00001 2.08603 A22 2.09682 -0.00000 0.00000 -0.00000 -0.00000 2.09682 A23 2.09103 0.00000 0.00000 0.00002 0.00002 2.09104 A24 2.09533 -0.00000 0.00000 -0.00001 -0.00001 2.09531 A25 2.08481 -0.00000 0.00000 -0.00000 -0.00000 2.08481 A26 2.09918 0.00000 0.00000 0.00000 0.00000 2.09918 A27 2.09918 0.00000 0.00000 0.00000 0.00000 2.09918 A28 2.09682 -0.00000 0.00000 -0.00000 -0.00000 2.09682 A29 2.09533 -0.00000 0.00000 -0.00001 -0.00001 2.09531 A30 2.09103 0.00000 0.00000 0.00002 0.00002 2.09104 A31 2.11304 0.00000 0.00000 0.00002 0.00002 2.11306 A32 2.08408 -0.00000 0.00000 -0.00001 -0.00001 2.08408 A33 2.08604 -0.00000 0.00000 -0.00001 -0.00001 2.08603 D1 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D2 -0.97909 -0.00000 0.00000 -0.00009 -0.00009 -0.97918 D3 0.97909 0.00000 0.00000 0.00009 0.00009 0.97918 D4 1.00729 -0.00000 0.00000 -0.00002 -0.00002 1.00727 D5 -3.11339 -0.00000 0.00000 -0.00011 -0.00011 -3.11350 D6 -1.15521 0.00000 0.00000 0.00007 0.00007 -1.15515 D7 -1.00729 0.00000 0.00000 0.00002 0.00002 -1.00727 D8 1.15521 -0.00000 0.00000 -0.00007 -0.00007 1.15515 D9 3.11339 0.00000 0.00000 0.00011 0.00011 3.11350 D10 -1.55660 0.00000 0.00000 0.00019 0.00019 -1.55641 D11 1.55660 -0.00000 0.00000 -0.00019 -0.00019 1.55641 D12 0.57375 0.00001 0.00000 0.00021 0.00021 0.57396 D13 -2.59623 -0.00000 0.00000 -0.00017 -0.00017 -2.59640 D14 2.59623 0.00000 0.00000 0.00017 0.00017 2.59640 D15 -0.57375 -0.00001 0.00000 -0.00021 -0.00021 -0.57396 D16 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D17 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 0.95374 0.00000 0.00000 0.00004 0.00004 0.95378 D19 -2.18785 0.00000 0.00000 0.00004 0.00004 -2.18781 D20 -0.95374 -0.00000 0.00000 -0.00004 -0.00004 -0.95378 D21 2.18785 -0.00000 0.00000 -0.00004 -0.00004 2.18781 D22 3.10889 -0.00001 0.00000 -0.00027 -0.00027 3.10862 D23 -0.03929 -0.00000 0.00000 -0.00011 -0.00011 -0.03940 D24 -0.00509 0.00000 0.00000 0.00010 0.00010 -0.00499 D25 3.12992 0.00001 0.00000 0.00026 0.00026 3.13019 D26 -3.10889 0.00001 0.00000 0.00027 0.00027 -3.10862 D27 0.03929 0.00000 0.00000 0.00011 0.00011 0.03940 D28 0.00509 -0.00000 0.00000 -0.00010 -0.00010 0.00499 D29 -3.12992 -0.00001 0.00000 -0.00026 -0.00026 -3.13019 D30 0.00131 0.00000 0.00000 -0.00002 -0.00002 0.00129 D31 3.13703 0.00000 0.00000 0.00013 0.00013 3.13716 D32 -3.13369 -0.00000 0.00000 -0.00018 -0.00018 -3.13387 D33 0.00202 -0.00000 0.00000 -0.00003 -0.00003 0.00200 D34 0.00259 -0.00000 0.00000 -0.00007 -0.00007 0.00252 D35 3.13783 0.00000 0.00000 0.00009 0.00009 3.13791 D36 -3.13311 -0.00001 0.00000 -0.00022 -0.00022 -3.13333 D37 0.00212 -0.00000 0.00000 -0.00007 -0.00007 0.00206 D38 -0.00259 0.00000 0.00000 0.00007 0.00007 -0.00252 D39 3.13311 0.00001 0.00000 0.00022 0.00022 3.13333 D40 -3.13783 -0.00000 0.00000 -0.00009 -0.00009 -3.13791 D41 -0.00212 0.00000 0.00000 0.00007 0.00007 -0.00206 D42 -0.00131 -0.00000 0.00000 0.00002 0.00002 -0.00129 D43 3.13369 0.00000 0.00000 0.00018 0.00018 3.13387 D44 -3.13703 -0.00000 0.00000 -0.00013 -0.00013 -3.13716 D45 -0.00202 0.00000 0.00000 0.00003 0.00003 -0.00200 Item Value Threshold Converged? Maximum Force 0.000051 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.000721 0.001800 YES RMS Displacement 0.000135 0.001200 YES Predicted change in Energy=-2.608007D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5421 -DE/DX = 0.0 ! ! R2 R(1,8) 1.5112 -DE/DX = 0.0 ! ! R3 R(1,19) 1.0939 -DE/DX = 0.0 ! ! R4 R(1,20) 1.0939 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5541 -DE/DX = 0.0 ! ! R6 R(2,6) 1.1018 -DE/DX = 0.0 ! ! R7 R(2,7) 1.1018 -DE/DX = 0.0 ! ! R8 R(3,4) 1.1937 -DE/DX = 0.0001 ! ! R9 R(3,5) 1.1948 -DE/DX = 0.0 ! ! R10 R(8,9) 1.3968 -DE/DX = 0.0 ! ! R11 R(8,13) 1.3968 -DE/DX = 0.0 ! ! R12 R(9,10) 1.3911 -DE/DX = 0.0 ! ! R13 R(9,18) 1.0853 -DE/DX = 0.0 ! ! R14 R(10,11) 1.3911 -DE/DX = 0.0 ! ! R15 R(10,17) 1.0839 -DE/DX = 0.0 ! ! R16 R(11,12) 1.3911 -DE/DX = 0.0 ! ! R17 R(11,16) 1.0835 -DE/DX = 0.0 ! ! R18 R(12,13) 1.3911 -DE/DX = 0.0 ! ! R19 R(12,15) 1.0839 -DE/DX = 0.0 ! ! R20 R(13,14) 1.0853 -DE/DX = 0.0 ! ! A1 A(2,1,8) 113.7207 -DE/DX = 0.0 ! ! A2 A(2,1,19) 108.9651 -DE/DX = 0.0 ! ! A3 A(2,1,20) 108.9651 -DE/DX = 0.0 ! ! A4 A(8,1,19) 109.3747 -DE/DX = 0.0 ! ! A5 A(8,1,20) 109.3747 -DE/DX = 0.0 ! ! A6 A(19,1,20) 106.1642 -DE/DX = 0.0 ! ! A7 A(1,2,3) 118.1039 -DE/DX = 0.0 ! ! A8 A(1,2,6) 110.2889 -DE/DX = 0.0 ! ! A9 A(1,2,7) 110.2889 -DE/DX = 0.0 ! ! A10 A(3,2,6) 107.3459 -DE/DX = 0.0 ! ! A11 A(3,2,7) 107.3459 -DE/DX = 0.0 ! ! A12 A(6,2,7) 102.2459 -DE/DX = 0.0 ! ! A13 A(2,3,4) 119.4117 -DE/DX = 0.0 ! ! A14 A(2,3,5) 122.2563 -DE/DX = 0.0 ! ! A15 A(4,3,5) 118.332 -DE/DX = 0.0 ! ! A16 A(1,8,9) 120.9235 -DE/DX = 0.0 ! ! A17 A(1,8,13) 120.9235 -DE/DX = 0.0 ! ! A18 A(9,8,13) 118.1337 -DE/DX = 0.0 ! ! A19 A(8,9,10) 121.0685 -DE/DX = 0.0 ! ! A20 A(8,9,18) 119.4092 -DE/DX = 0.0 ! ! A21 A(10,9,18) 119.5213 -DE/DX = 0.0 ! ! A22 A(9,10,11) 120.1388 -DE/DX = 0.0 ! ! A23 A(9,10,17) 119.807 -DE/DX = 0.0 ! ! A24 A(11,10,17) 120.0533 -DE/DX = 0.0 ! ! A25 A(10,11,12) 119.4509 -DE/DX = 0.0 ! ! A26 A(10,11,16) 120.274 -DE/DX = 0.0 ! ! A27 A(12,11,16) 120.274 -DE/DX = 0.0 ! ! A28 A(11,12,13) 120.1388 -DE/DX = 0.0 ! ! A29 A(11,12,15) 120.0533 -DE/DX = 0.0 ! ! A30 A(13,12,15) 119.807 -DE/DX = 0.0 ! ! A31 A(8,13,12) 121.0685 -DE/DX = 0.0 ! ! A32 A(8,13,14) 119.4092 -DE/DX = 0.0 ! ! A33 A(12,13,14) 119.5213 -DE/DX = 0.0 ! ! D1 D(8,1,2,3) 180.0 -DE/DX = 0.0 ! ! D2 D(8,1,2,6) -56.0978 -DE/DX = 0.0 ! ! D3 D(8,1,2,7) 56.0978 -DE/DX = 0.0 ! ! D4 D(19,1,2,3) 57.7134 -DE/DX = 0.0 ! ! D5 D(19,1,2,6) -178.3843 -DE/DX = 0.0 ! ! D6 D(19,1,2,7) -66.1888 -DE/DX = 0.0 ! ! D7 D(20,1,2,3) -57.7134 -DE/DX = 0.0 ! ! D8 D(20,1,2,6) 66.1888 -DE/DX = 0.0 ! ! D9 D(20,1,2,7) 178.3843 -DE/DX = 0.0 ! ! D10 D(2,1,8,9) -89.1867 -DE/DX = 0.0 ! ! D11 D(2,1,8,13) 89.1867 -DE/DX = 0.0 ! ! D12 D(19,1,8,9) 32.8735 -DE/DX = 0.0 ! ! D13 D(19,1,8,13) -148.7531 -DE/DX = 0.0 ! ! D14 D(20,1,8,9) 148.7531 -DE/DX = 0.0 ! ! D15 D(20,1,8,13) -32.8735 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) 180.0 -DE/DX = 0.0 ! ! D17 D(1,2,3,5) 0.0 -DE/DX = 0.0 ! ! D18 D(6,2,3,4) 54.6453 -DE/DX = 0.0 ! ! D19 D(6,2,3,5) -125.3547 -DE/DX = 0.0 ! ! D20 D(7,2,3,4) -54.6453 -DE/DX = 0.0 ! ! D21 D(7,2,3,5) 125.3547 -DE/DX = 0.0 ! ! D22 D(1,8,9,10) 178.1261 -DE/DX = 0.0 ! ! D23 D(1,8,9,18) -2.2509 -DE/DX = 0.0 ! ! D24 D(13,8,9,10) -0.2917 -DE/DX = 0.0 ! ! D25 D(13,8,9,18) 179.3314 -DE/DX = 0.0 ! ! D26 D(1,8,13,12) -178.1261 -DE/DX = 0.0 ! ! D27 D(1,8,13,14) 2.2509 -DE/DX = 0.0 ! ! D28 D(9,8,13,12) 0.2917 -DE/DX = 0.0 ! ! D29 D(9,8,13,14) -179.3314 -DE/DX = 0.0 ! ! D30 D(8,9,10,11) 0.0752 -DE/DX = 0.0 ! ! D31 D(8,9,10,17) 179.7385 -DE/DX = 0.0 ! ! D32 D(18,9,10,11) -179.5475 -DE/DX = 0.0 ! ! D33 D(18,9,10,17) 0.1159 -DE/DX = 0.0 ! ! D34 D(9,10,11,12) 0.1483 -DE/DX = 0.0 ! ! D35 D(9,10,11,16) 179.7842 -DE/DX = 0.0 ! ! D36 D(17,10,11,12) -179.5142 -DE/DX = 0.0 ! ! D37 D(17,10,11,16) 0.1217 -DE/DX = 0.0 ! ! D38 D(10,11,12,13) -0.1483 -DE/DX = 0.0 ! ! D39 D(10,11,12,15) 179.5142 -DE/DX = 0.0 ! ! D40 D(16,11,12,13) -179.7842 -DE/DX = 0.0 ! ! D41 D(16,11,12,15) -0.1217 -DE/DX = 0.0 ! ! D42 D(11,12,13,8) -0.0752 -DE/DX = 0.0 ! ! D43 D(11,12,13,14) 179.5475 -DE/DX = 0.0 ! ! D44 D(15,12,13,8) -179.7385 -DE/DX = 0.0 ! ! D45 D(15,12,13,14) -0.1159 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ---------------------------------------------------------------------- Electric dipole moment (input orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.108887D+00 0.276764D+00 0.923184D+00 x -0.108679D+00 -0.276235D+00 -0.921420D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.672674D-02 0.170977D-01 0.570317D-01 Dipole polarizability, Alpha (input orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.107828D+03 0.159784D+02 0.177784D+02 aniso 0.557315D+02 0.825856D+01 0.918888D+01 xx 0.129664D+03 0.192142D+02 0.213787D+02 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.104095D+03 0.154252D+02 0.171629D+02 zx 0.250222D+02 0.370791D+01 0.412561D+01 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.897253D+02 0.132959D+02 0.147937D+02 ---------------------------------------------------------------------- Dipole orientation: 6 -0.10284303 -0.00000001 0.07080874 6 2.81125767 -0.00000001 0.04572528 5 4.17236489 -0.00000000 -2.55664615 1 6.42696519 -0.00000000 -2.62753677 1 3.03891866 -0.00000000 -4.50935376 1 3.54259833 1.62093899 1.12878808 1 3.54259833 -1.62093900 1.12878808 6 -1.22913929 -0.00000001 2.69517619 6 -1.73456559 -2.26412551 3.95435676 6 -2.70313617 -2.27034934 6.39815115 6 -3.18870204 -0.00000001 7.63133103 6 -2.70313617 2.27034932 6.39815115 6 -1.73456559 2.26412549 3.95435676 1 -1.37592360 4.04630997 3.00489296 1 -3.08860254 4.05004489 7.33608025 1 -3.94930093 -0.00000001 9.53233068 1 -3.08860253 -4.05004491 7.33608025 1 -1.37592359 -4.04630999 3.00489296 1 -0.78359882 -1.65264614 -0.96758739 1 -0.78359882 1.65264613 -0.96758739 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.108887D+00 0.276764D+00 0.923184D+00 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.108887D+00 0.276764D+00 0.923184D+00 Dipole polarizability, Alpha (dipole orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.107828D+03 0.159784D+02 0.177784D+02 aniso 0.557315D+02 0.825856D+01 0.918888D+01 xx 0.929634D+02 0.137758D+02 0.153276D+02 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.104095D+03 0.154252D+02 0.171629D+02 zx -0.272938D+02 -0.404452D+01 -0.450014D+01 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.126426D+03 0.187343D+02 0.208448D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-2\Freq\RB3LYP\6-311+G(2d,p)\C8H11B1\ESSELMAN\12-Aug -2025\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+ G(2d,p) Freq\\C8H11B 2-phenylethylborane\\0,1\C,-0.0407608505,-0.00000 00044,-0.0520034244\C,0.0677524304,0.0000000024,1.486306835\B,1.486733 7874,0.0000000006,2.1201237469\H,1.5978811103,0.0000000058,3.308610529 \H,2.4810349085,-0.0000000057,1.4576393761\H,-0.4803767132,0.857763981 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SUPPORT THE RIGHT TO ARM BEARS! (ADD A CLAWS TO THE BILL OF RIGHTS) Job cpu time: 0 days 0 hours 33 minutes 37.4 seconds. Elapsed time: 0 days 0 hours 2 minutes 7.2 seconds. File lengths (MBytes): RWF= 129 Int= 0 D2E= 0 Chk= 9 Scr= 1 Normal termination of Gaussian 16 at Tue Aug 12 16:31:09 2025.