Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/395864/Gau-62910.inp" -scrdir="/scratch/webmo-1704971/395864/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 62911. 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 2-Sep-2026 ****************************************** %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 Markovnikov BH3 styrene product -------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 1 B5 2 A4 3 D3 0 H 6 B6 1 A5 2 D4 0 C 5 B7 6 A6 1 D5 0 C 8 B8 5 A7 6 D6 0 H 9 B9 8 A8 5 D7 0 H 9 B10 8 A9 5 D8 0 H 8 B11 5 A10 6 D9 0 H 4 B12 5 A11 6 D10 0 H 3 B13 4 A12 5 D11 0 H 2 B14 1 A13 6 D12 0 H 1 B15 2 A14 3 D13 0 H 8 B16 2 A15 3 D14 0 B 9 B17 2 A16 3 D15 0 H 18 B18 1 A17 2 D16 0 H 18 B19 19 A18 1 D17 0 Variables: B1 1.39227 B2 1.3888 B3 1.394 B4 1.39402 B5 1.38827 B6 1.08539 B7 1.51865 B8 1.5684 B9 1.09155 B10 1.09133 B11 1.09252 B12 1.08259 B13 1.08386 B14 1.08344 B15 1.08385 B16 1.09994 B17 1.55605 B18 1.1943 B19 1.19355 A1 119.26899 A2 120.46134 A3 120.87868 A4 120.05722 A5 119.40871 A6 118.07207 A7 117.54931 A8 107.99037 A9 109.33942 A10 108.07152 A11 120.14327 A12 119.5062 A13 120.34773 A14 120.15983 A15 107.08505 A16 105.0844 A17 130.67685 A18 118.19415 D1 -0.11178 D2 -0.26932 D3 0.28329 D4 179.54209 D5 -179.9297 D6 -165.05454 D7 143.46291 D8 26.51363 D9 -42.48124 D10 -179.28579 D11 179.79827 D12 -179.69145 D13 179.95297 D14 -110.74511 D15 -66.2571 D16 -153.72552 D17 -105.32277 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3923 estimate D2E/DX2 ! ! R2 R(1,6) 1.3883 estimate D2E/DX2 ! ! R3 R(1,16) 1.0838 estimate D2E/DX2 ! ! R4 R(2,3) 1.3888 estimate D2E/DX2 ! ! R5 R(2,15) 1.0834 estimate D2E/DX2 ! ! R6 R(3,4) 1.394 estimate D2E/DX2 ! ! R7 R(3,14) 1.0839 estimate D2E/DX2 ! ! R8 R(4,5) 1.394 estimate D2E/DX2 ! ! R9 R(4,13) 1.0826 estimate D2E/DX2 ! ! R10 R(5,6) 1.3995 estimate D2E/DX2 ! ! R11 R(5,8) 1.5187 estimate D2E/DX2 ! ! R12 R(6,7) 1.0854 estimate D2E/DX2 ! ! R13 R(8,9) 1.5684 estimate D2E/DX2 ! ! R14 R(8,12) 1.0925 estimate D2E/DX2 ! ! R15 R(8,17) 1.0999 estimate D2E/DX2 ! ! R16 R(9,10) 1.0916 estimate D2E/DX2 ! ! R17 R(9,11) 1.0913 estimate D2E/DX2 ! ! R18 R(9,18) 1.556 estimate D2E/DX2 ! ! R19 R(18,19) 1.1943 estimate D2E/DX2 ! ! R20 R(18,20) 1.1935 estimate D2E/DX2 ! ! A1 A(2,1,6) 120.0572 estimate D2E/DX2 ! ! A2 A(2,1,16) 120.1598 estimate D2E/DX2 ! ! A3 A(6,1,16) 119.7821 estimate D2E/DX2 ! ! A4 A(1,2,3) 119.269 estimate D2E/DX2 ! ! A5 A(1,2,15) 120.3477 estimate D2E/DX2 ! ! A6 A(3,2,15) 120.3833 estimate D2E/DX2 ! ! A7 A(2,3,4) 120.4613 estimate D2E/DX2 ! ! A8 A(2,3,14) 120.0324 estimate D2E/DX2 ! ! A9 A(4,3,14) 119.5062 estimate D2E/DX2 ! ! A10 A(3,4,5) 120.8787 estimate D2E/DX2 ! ! A11 A(3,4,13) 118.9776 estimate D2E/DX2 ! ! A12 A(5,4,13) 120.1433 estimate D2E/DX2 ! ! A13 A(4,5,6) 117.9931 estimate D2E/DX2 ! ! A14 A(4,5,8) 123.9338 estimate D2E/DX2 ! ! A15 A(6,5,8) 118.0721 estimate D2E/DX2 ! ! A16 A(1,6,5) 121.339 estimate D2E/DX2 ! ! A17 A(1,6,7) 119.4087 estimate D2E/DX2 ! ! A18 A(5,6,7) 119.2513 estimate D2E/DX2 ! ! A19 A(5,8,9) 117.5493 estimate D2E/DX2 ! ! A20 A(5,8,12) 108.0715 estimate D2E/DX2 ! ! A21 A(5,8,17) 107.8045 estimate D2E/DX2 ! ! A22 A(9,8,12) 108.0781 estimate D2E/DX2 ! ! A23 A(9,8,17) 110.2817 estimate D2E/DX2 ! ! A24 A(12,8,17) 104.2267 estimate D2E/DX2 ! ! A25 A(8,9,10) 107.9904 estimate D2E/DX2 ! ! A26 A(8,9,11) 109.3394 estimate D2E/DX2 ! ! A27 A(8,9,18) 104.044 estimate D2E/DX2 ! ! A28 A(10,9,11) 107.7244 estimate D2E/DX2 ! ! A29 A(10,9,18) 112.3981 estimate D2E/DX2 ! ! A30 A(11,9,18) 115.0861 estimate D2E/DX2 ! ! A31 A(9,18,19) 120.0109 estimate D2E/DX2 ! ! A32 A(9,18,20) 121.5439 estimate D2E/DX2 ! ! A33 A(19,18,20) 118.1942 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 0.2833 estimate D2E/DX2 ! ! D2 D(6,1,2,15) -179.6915 estimate D2E/DX2 ! ! D3 D(16,1,2,3) 179.953 estimate D2E/DX2 ! ! D4 D(16,1,2,15) -0.0218 estimate D2E/DX2 ! ! D5 D(2,1,6,5) -0.0796 estimate D2E/DX2 ! ! D6 D(2,1,6,7) 179.5421 estimate D2E/DX2 ! ! D7 D(16,1,6,5) -179.7506 estimate D2E/DX2 ! ! D8 D(16,1,6,7) -0.1288 estimate D2E/DX2 ! ! D9 D(1,2,3,4) -0.1118 estimate D2E/DX2 ! ! D10 D(1,2,3,14) 179.8203 estimate D2E/DX2 ! ! D11 D(15,2,3,4) 179.863 estimate D2E/DX2 ! ! D12 D(15,2,3,14) -0.205 estimate D2E/DX2 ! ! D13 D(2,3,4,5) -0.2693 estimate D2E/DX2 ! ! D14 D(2,3,4,13) 179.4836 estimate D2E/DX2 ! ! D15 D(14,3,4,5) 179.7983 estimate D2E/DX2 ! ! D16 D(14,3,4,13) -0.4488 estimate D2E/DX2 ! ! D17 D(3,4,5,6) 0.4643 estimate D2E/DX2 ! ! D18 D(3,4,5,8) -179.9209 estimate D2E/DX2 ! ! D19 D(13,4,5,6) -179.2858 estimate D2E/DX2 ! ! D20 D(13,4,5,8) 0.3291 estimate D2E/DX2 ! ! D21 D(4,5,6,1) -0.2919 estimate D2E/DX2 ! ! D22 D(4,5,6,7) -179.9142 estimate D2E/DX2 ! ! D23 D(8,5,6,1) -179.9297 estimate D2E/DX2 ! ! D24 D(8,5,6,7) 0.448 estimate D2E/DX2 ! ! D25 D(4,5,8,9) 15.3309 estimate D2E/DX2 ! ! D26 D(4,5,8,12) 137.9042 estimate D2E/DX2 ! ! D27 D(4,5,8,17) -109.9907 estimate D2E/DX2 ! ! D28 D(6,5,8,9) -165.0545 estimate D2E/DX2 ! ! D29 D(6,5,8,12) -42.4812 estimate D2E/DX2 ! ! D30 D(6,5,8,17) 69.6239 estimate D2E/DX2 ! ! D31 D(5,8,9,10) 143.4629 estimate D2E/DX2 ! ! D32 D(5,8,9,11) 26.5136 estimate D2E/DX2 ! ! D33 D(5,8,9,18) -96.92 estimate D2E/DX2 ! ! D34 D(12,8,9,10) 20.893 estimate D2E/DX2 ! ! D35 D(12,8,9,11) -96.0563 estimate D2E/DX2 ! ! D36 D(12,8,9,18) 140.51 estimate D2E/DX2 ! ! D37 D(17,8,9,10) -92.4503 estimate D2E/DX2 ! ! D38 D(17,8,9,11) 150.6004 estimate D2E/DX2 ! ! D39 D(17,8,9,18) 27.1667 estimate D2E/DX2 ! ! D40 D(8,9,18,19) -89.407 estimate D2E/DX2 ! ! D41 D(8,9,18,20) 84.7318 estimate D2E/DX2 ! ! D42 D(10,9,18,19) 27.1728 estimate D2E/DX2 ! ! D43 D(10,9,18,20) -158.6884 estimate D2E/DX2 ! ! D44 D(11,9,18,19) 150.9876 estimate D2E/DX2 ! ! D45 D(11,9,18,20) -34.8736 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 1.392271 3 6 0 1.211494 0.000000 2.071268 4 6 0 2.415439 -0.002344 1.368595 5 6 0 2.430256 -0.010355 -0.025327 6 6 0 1.201571 -0.005941 -0.695337 7 1 0 1.189265 -0.013437 -1.780635 8 6 0 3.699198 -0.015105 -0.859638 9 6 0 5.042103 -0.378558 -0.135496 10 1 0 5.654556 -0.955649 -0.830734 11 1 0 4.827969 -1.014364 0.725265 12 1 0 3.558997 -0.716135 -1.685773 13 1 0 3.345788 0.006246 1.922114 14 1 0 1.225938 0.002944 3.155028 15 1 0 -0.934979 -0.000412 1.939674 16 1 0 -0.937122 -0.000769 -0.544539 17 1 0 3.783496 0.966262 -1.349213 18 5 0 5.673202 1.002385 0.205089 19 1 0 6.397971 1.537605 -0.578879 20 1 0 5.372710 1.599411 1.193939 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392271 0.000000 3 C 2.399555 1.388796 0.000000 4 C 2.776221 2.415556 1.394001 0.000000 5 C 2.430410 2.813510 2.425118 1.394024 0.000000 6 C 1.388273 2.408716 2.766629 2.394431 1.399500 7 H 2.141306 3.388489 3.851990 3.379538 2.149692 8 C 3.797798 4.330749 3.844360 2.571618 1.518654 9 C 5.058109 5.282062 4.436967 3.050113 2.639973 10 H 5.794600 6.150531 5.392187 4.029605 3.455195 11 H 4.986404 4.978264 3.989931 2.694134 2.705633 12 H 4.002642 4.759586 4.487647 3.338620 2.128206 13 H 3.858608 3.387488 2.139509 1.082593 2.151976 14 H 3.384839 2.147148 1.083861 2.146226 3.400767 15 H 2.153258 1.083437 2.150503 3.398741 3.896940 16 H 1.083846 2.151611 3.385114 3.860019 3.407185 17 H 4.131451 4.771189 4.387317 3.193158 2.130191 18 B 5.764725 5.882125 4.939052 3.602255 3.405206 19 H 6.605555 6.869039 6.023873 4.693044 4.294806 20 H 5.731459 5.609230 4.543516 3.367725 3.568752 6 7 8 9 10 6 C 0.000000 7 H 1.085394 0.000000 8 C 2.503041 2.673575 0.000000 9 C 3.898968 4.205254 1.568399 0.000000 10 H 4.555146 4.661427 2.169997 1.091554 0.000000 11 H 4.023156 4.530072 2.187363 1.091335 1.762903 12 H 2.653826 2.473543 1.092519 2.171847 2.275923 13 H 3.383617 4.285012 2.804192 2.694312 3.719385 14 H 3.850453 4.935827 4.715388 5.053337 6.034722 15 H 3.392368 4.284073 5.414052 6.338363 7.211770 16 H 2.144010 2.459596 4.647037 6.005096 6.666628 17 H 2.835325 2.806416 1.099942 2.205842 2.731927 18 B 4.671506 5.008062 2.462848 1.556048 2.215214 19 H 5.422053 5.566019 3.126197 2.388859 2.613888 20 H 4.852310 5.380575 3.102335 2.406046 3.272166 11 12 13 14 15 11 H 0.000000 12 H 2.740863 0.000000 13 H 2.161238 3.685666 0.000000 14 H 4.462431 5.421586 2.452317 0.000000 15 H 5.976157 5.818243 4.280809 2.479246 0.000000 16 H 5.989662 4.693533 4.942443 4.285515 2.484214 17 H 3.052419 1.730356 3.437266 5.268518 5.832259 18 B 2.247727 3.316403 3.058973 5.429473 6.905247 19 H 3.267758 3.790030 4.232711 6.561035 7.904478 20 H 2.710760 4.116315 2.678959 4.856984 6.550000 16 17 18 19 20 16 H 0.000000 17 H 4.885375 0.000000 18 B 6.727900 2.447069 0.000000 19 H 7.494756 2.784838 1.194302 0.000000 20 H 6.737719 3.064980 1.193550 2.048869 0.000000 Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.328998 -0.870338 0.149352 2 6 0 2.636841 0.484056 0.053075 3 6 0 1.607618 1.406105 -0.085776 4 6 0 0.280383 0.982248 -0.130843 5 6 0 -0.041777 -0.371227 -0.043543 6 6 0 1.005908 -1.287874 0.100381 7 1 0 0.778361 -2.346933 0.168908 8 6 0 -1.461248 -0.909313 -0.086831 9 6 0 -2.587020 0.054459 -0.600305 10 1 0 -3.302979 -0.538182 -1.172729 11 1 0 -2.150819 0.792113 -1.276032 12 1 0 -1.466168 -1.802186 -0.716395 13 1 0 -0.503403 1.722265 -0.231146 14 1 0 1.833013 2.463747 -0.158887 15 1 0 3.668076 0.814698 0.085734 16 1 0 3.120902 -1.602424 0.257328 17 1 0 -1.709327 -1.284850 0.916813 18 5 0 -3.207358 0.638136 0.701919 19 1 0 -4.117746 0.076957 1.233548 20 1 0 -2.731337 1.585420 1.250206 --------------------------------------------------------------------- Rotational constants (GHZ): 3.9557442 1.0046924 0.8504298 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 327 symmetry adapted cartesian basis functions of A symmetry. There are 309 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 392.7072778240 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+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= 2.12D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 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) = -336.397549420 A.U. after 13 cycles NFock= 13 Conv=0.71D-08 -V/T= 2.0047 ********************************************************************** 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 -- -10.19179 -10.18665 -10.17543 -10.17503 -10.17343 Alpha occ. eigenvalues -- -10.17295 -10.17287 -10.15442 -6.74675 -0.86473 Alpha occ. eigenvalues -- -0.79483 -0.75064 -0.73061 -0.64658 -0.60845 Alpha occ. eigenvalues -- -0.58127 -0.52024 -0.50150 -0.46833 -0.45648 Alpha occ. eigenvalues -- -0.44171 -0.42829 -0.42248 -0.39368 -0.38167 Alpha occ. eigenvalues -- -0.36328 -0.34949 -0.34466 -0.32298 -0.31880 Alpha occ. eigenvalues -- -0.25845 -0.24935 Alpha virt. eigenvalues -- -0.05675 -0.01881 -0.01303 0.00032 0.01235 Alpha virt. eigenvalues -- 0.01791 0.02736 0.03398 0.03942 0.04988 Alpha virt. eigenvalues -- 0.05396 0.05978 0.06260 0.06593 0.08309 Alpha virt. eigenvalues -- 0.08629 0.08866 0.09566 0.09712 0.10938 Alpha virt. eigenvalues -- 0.11698 0.12875 0.13107 0.13433 0.14156 Alpha virt. eigenvalues -- 0.14530 0.15097 0.15621 0.16099 0.16733 Alpha virt. eigenvalues -- 0.17208 0.18162 0.18702 0.19329 0.19404 Alpha virt. eigenvalues -- 0.20177 0.20861 0.21076 0.21687 0.22230 Alpha virt. eigenvalues -- 0.22582 0.22692 0.23262 0.24056 0.24197 Alpha virt. eigenvalues -- 0.24747 0.25514 0.26177 0.26697 0.28074 Alpha virt. eigenvalues -- 0.28373 0.29036 0.29689 0.31243 0.32270 Alpha virt. eigenvalues -- 0.32917 0.34487 0.37034 0.37733 0.40952 Alpha virt. eigenvalues -- 0.41788 0.42983 0.44228 0.46554 0.47498 Alpha virt. eigenvalues -- 0.47932 0.50288 0.50546 0.51131 0.51283 Alpha virt. eigenvalues -- 0.52103 0.52228 0.53259 0.53806 0.54398 Alpha virt. eigenvalues -- 0.55665 0.55731 0.56501 0.57513 0.59229 Alpha virt. eigenvalues -- 0.60187 0.60965 0.62844 0.63844 0.64127 Alpha virt. eigenvalues -- 0.64483 0.65001 0.65999 0.66613 0.67918 Alpha virt. eigenvalues -- 0.68203 0.69482 0.70650 0.70886 0.72537 Alpha virt. eigenvalues -- 0.73922 0.75198 0.75924 0.76537 0.77798 Alpha virt. eigenvalues -- 0.78547 0.79473 0.81022 0.81548 0.82019 Alpha virt. eigenvalues -- 0.82925 0.83604 0.84371 0.85006 0.86439 Alpha virt. eigenvalues -- 0.86774 0.87947 0.90006 0.91055 0.96781 Alpha virt. eigenvalues -- 0.99757 1.02105 1.03137 1.04015 1.06262 Alpha virt. eigenvalues -- 1.10129 1.12870 1.14637 1.16141 1.19545 Alpha virt. eigenvalues -- 1.21042 1.21525 1.23260 1.24518 1.26667 Alpha virt. eigenvalues -- 1.27476 1.28970 1.32439 1.33669 1.33956 Alpha virt. eigenvalues -- 1.35632 1.36562 1.37393 1.39868 1.40455 Alpha virt. eigenvalues -- 1.44437 1.47178 1.49375 1.52267 1.55685 Alpha virt. eigenvalues -- 1.56679 1.58736 1.60875 1.61885 1.65240 Alpha virt. eigenvalues -- 1.66802 1.67132 1.70444 1.74265 1.75252 Alpha virt. eigenvalues -- 1.78205 1.82118 1.84652 1.84722 1.88738 Alpha virt. eigenvalues -- 1.91160 1.93119 1.93899 1.97201 1.98796 Alpha virt. eigenvalues -- 2.00256 2.03047 2.06403 2.08996 2.13003 Alpha virt. eigenvalues -- 2.16354 2.17594 2.19409 2.23148 2.23903 Alpha virt. eigenvalues -- 2.26992 2.28185 2.32241 2.33650 2.34644 Alpha virt. eigenvalues -- 2.38407 2.40710 2.43960 2.47555 2.51216 Alpha virt. eigenvalues -- 2.55078 2.57900 2.65332 2.66267 2.67126 Alpha virt. eigenvalues -- 2.67745 2.72924 2.74455 2.75212 2.76336 Alpha virt. eigenvalues -- 2.77361 2.77817 2.82272 2.84327 2.84542 Alpha virt. eigenvalues -- 2.85865 2.89210 2.90098 2.92980 2.93724 Alpha virt. eigenvalues -- 2.97963 3.01416 3.05565 3.07575 3.10082 Alpha virt. eigenvalues -- 3.11501 3.13236 3.15267 3.17410 3.19712 Alpha virt. eigenvalues -- 3.21068 3.24529 3.28078 3.29419 3.29774 Alpha virt. eigenvalues -- 3.31275 3.32103 3.33415 3.38551 3.40533 Alpha virt. eigenvalues -- 3.42951 3.43864 3.46149 3.48025 3.49633 Alpha virt. eigenvalues -- 3.51667 3.53089 3.55604 3.57876 3.58512 Alpha virt. eigenvalues -- 3.59853 3.61115 3.62715 3.63992 3.67521 Alpha virt. eigenvalues -- 3.68789 3.71582 3.72898 3.74505 3.76104 Alpha virt. eigenvalues -- 3.77292 3.79919 3.81974 3.86568 3.88855 Alpha virt. eigenvalues -- 3.90891 3.93433 3.95379 3.97537 3.99220 Alpha virt. eigenvalues -- 4.05918 4.09868 4.13563 4.19257 4.23986 Alpha virt. eigenvalues -- 4.32214 4.42218 4.54229 4.58926 4.66882 Alpha virt. eigenvalues -- 4.83636 4.90145 5.30264 14.68163 23.64900 Alpha virt. eigenvalues -- 23.92211 23.95279 24.00533 24.07258 24.09790 Alpha virt. eigenvalues -- 24.10985 24.22550 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.475009 0.254903 0.375040 -0.419447 0.284917 -0.053613 2 C 0.254903 5.194498 0.200791 0.277749 -0.473864 0.286320 3 C 0.375040 0.200791 6.064882 -0.167843 0.094476 -0.675643 4 C -0.419447 0.277749 -0.167843 6.468806 0.018449 -0.227964 5 C 0.284917 -0.473864 0.094476 0.018449 6.336705 -0.383200 6 C -0.053613 0.286320 -0.675643 -0.227964 -0.383200 6.730252 7 H -0.056677 0.031579 -0.012160 0.016374 -0.095543 0.444581 8 C -0.105423 -0.001716 0.103849 0.199186 -0.692794 -0.021947 9 C -0.031491 0.018906 -0.051232 0.034077 -0.004622 0.048786 10 H 0.000530 -0.000508 0.000112 0.009604 0.018502 -0.010638 11 H 0.001073 0.000640 0.020957 0.060779 -0.041837 -0.035112 12 H 0.002399 0.000123 0.015285 0.037284 -0.168362 -0.022911 13 H -0.008609 0.027238 -0.054795 0.428131 -0.088689 0.022956 14 H 0.022153 -0.071879 0.418264 -0.064676 0.033459 -0.003570 15 H -0.076890 0.424707 -0.064200 0.026521 -0.000254 0.025114 16 H 0.417032 -0.063707 0.021415 -0.006294 0.018940 -0.053949 17 H -0.011063 -0.003022 -0.003662 -0.014865 0.073237 -0.060062 18 B -0.001042 -0.001233 -0.015097 0.002841 0.023969 0.003728 19 H 0.000010 -0.000105 0.005858 0.024678 -0.009058 -0.014444 20 H 0.000356 -0.001384 -0.017099 0.006524 0.028470 -0.003256 7 8 9 10 11 12 1 C -0.056677 -0.105423 -0.031491 0.000530 0.001073 0.002399 2 C 0.031579 -0.001716 0.018906 -0.000508 0.000640 0.000123 3 C -0.012160 0.103849 -0.051232 0.000112 0.020957 0.015285 4 C 0.016374 0.199186 0.034077 0.009604 0.060779 0.037284 5 C -0.095543 -0.692794 -0.004622 0.018502 -0.041837 -0.168362 6 C 0.444581 -0.021947 0.048786 -0.010638 -0.035112 -0.022911 7 H 0.595302 -0.003738 0.002721 -0.000058 0.000107 0.003903 8 C -0.003738 6.241986 0.065656 -0.004359 -0.064650 0.499839 9 C 0.002721 0.065656 5.413271 0.359478 0.402707 -0.027825 10 H -0.000058 -0.004359 0.359478 0.593960 -0.033466 -0.018738 11 H 0.000107 -0.064650 0.402707 -0.033466 0.588554 -0.001007 12 H 0.003903 0.499839 -0.027825 -0.018738 -0.001007 0.596099 13 H -0.000424 0.011434 -0.013779 0.000110 0.002847 -0.000311 14 H 0.000109 0.000263 0.000326 -0.000001 0.000033 0.000026 15 H -0.000432 0.000896 -0.000094 -0.000000 -0.000000 -0.000002 16 H -0.006706 0.001092 0.000001 -0.000000 0.000002 -0.000048 17 H 0.001904 0.337669 -0.041789 0.004306 0.008259 -0.046637 18 B 0.000137 -0.060389 0.339435 -0.033128 -0.025135 -0.000182 19 H 0.000001 -0.005615 -0.070935 -0.005229 0.003991 0.000025 20 H -0.000002 -0.003732 -0.067948 0.004548 -0.003375 -0.000437 13 14 15 16 17 18 1 C -0.008609 0.022153 -0.076890 0.417032 -0.011063 -0.001042 2 C 0.027238 -0.071879 0.424707 -0.063707 -0.003022 -0.001233 3 C -0.054795 0.418264 -0.064200 0.021415 -0.003662 -0.015097 4 C 0.428131 -0.064676 0.026521 -0.006294 -0.014865 0.002841 5 C -0.088689 0.033459 -0.000254 0.018940 0.073237 0.023969 6 C 0.022956 -0.003570 0.025114 -0.053949 -0.060062 0.003728 7 H -0.000424 0.000109 -0.000432 -0.006706 0.001904 0.000137 8 C 0.011434 0.000263 0.000896 0.001092 0.337669 -0.060389 9 C -0.013779 0.000326 -0.000094 0.000001 -0.041789 0.339435 10 H 0.000110 -0.000001 -0.000000 -0.000000 0.004306 -0.033128 11 H 0.002847 0.000033 -0.000000 0.000002 0.008259 -0.025135 12 H -0.000311 0.000026 -0.000002 -0.000048 -0.046637 -0.000182 13 H 0.582275 -0.005791 -0.000459 0.000112 0.000551 -0.001053 14 H -0.005791 0.594959 -0.005794 -0.000439 0.000014 0.000026 15 H -0.000459 -0.005794 0.594928 -0.005635 -0.000002 -0.000113 16 H 0.000112 -0.000439 -0.005635 0.595600 0.000000 0.000013 17 H 0.000551 0.000014 -0.000002 0.000000 0.604100 0.011773 18 B -0.001053 0.000026 -0.000113 0.000013 0.011773 3.747754 19 H 0.000125 -0.000000 -0.000000 0.000000 0.001087 0.458429 20 H -0.000953 0.000019 -0.000000 0.000000 0.001903 0.443334 19 20 1 C 0.000010 0.000356 2 C -0.000105 -0.001384 3 C 0.005858 -0.017099 4 C 0.024678 0.006524 5 C -0.009058 0.028470 6 C -0.014444 -0.003256 7 H 0.000001 -0.000002 8 C -0.005615 -0.003732 9 C -0.070935 -0.067948 10 H -0.005229 0.004548 11 H 0.003991 -0.003375 12 H 0.000025 -0.000437 13 H 0.000125 -0.000953 14 H -0.000000 0.000019 15 H -0.000000 -0.000000 16 H 0.000000 0.000000 17 H 0.001087 0.001903 18 B 0.458429 0.443334 19 H 0.657188 -0.024540 20 H -0.024540 0.664516 Mulliken charges: 1 1 C -0.069166 2 C -0.100036 3 C -0.259196 4 C -0.709912 5 C 1.027096 6 C 0.004574 7 H 0.079024 8 C -0.497505 9 C -0.375650 10 H 0.114975 11 H 0.114634 12 H 0.131475 13 H 0.099085 14 H 0.082498 15 H 0.081711 16 H 0.082571 17 H 0.136298 18 B 0.105935 19 H -0.021467 20 H -0.026945 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.013405 2 C -0.018325 3 C -0.176698 4 C -0.610826 5 C 1.027096 6 C 0.083597 8 C -0.229731 9 C -0.146041 18 B 0.057523 Electronic spatial extent (au): = 1386.2157 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1069 Y= -0.4781 Z= -0.5286 Tot= 0.7207 Quadrupole moment (field-independent basis, Debye-Ang): XX= -54.6974 YY= -52.3361 ZZ= -60.3414 XY= 0.6083 XZ= 2.6824 YZ= -1.2745 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.0943 YY= 3.4555 ZZ= -4.5498 XY= 0.6083 XZ= 2.6824 YZ= -1.2745 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 35.9518 YYY= -4.0199 ZZZ= -5.5241 XYY= 8.2522 XXY= -0.0171 XXZ= -9.4259 XZZ= 1.5036 YZZ= -3.5166 YYZ= -3.5361 XYZ= 0.9807 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1523.0646 YYYY= -379.6453 ZZZZ= -146.4467 XXXY= 0.1779 XXXZ= 58.2977 YYYX= 13.6720 YYYZ= -7.3194 ZZZX= 18.5084 ZZZY= -4.4347 XXYY= -306.8267 XXZZ= -308.1596 YYZZ= -96.7710 XXYZ= -7.9636 YYXZ= 10.4920 ZZXY= 8.3183 N-N= 3.927072778240D+02 E-N=-1.564251556244D+03 KE= 3.348126128261D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000022390 -0.000087938 0.000095324 2 6 0.000134889 0.000112840 0.000107217 3 6 0.000228117 0.000252482 -0.000046620 4 6 0.000131660 0.000174261 -0.000175265 5 6 -0.000022432 -0.000024639 -0.000184696 6 6 -0.000122094 -0.000154795 -0.000036350 7 1 -0.000020362 -0.000026205 -0.000002678 8 6 -0.000123533 -0.000313658 -0.000361573 9 6 -0.000029161 0.000167938 -0.000327079 10 1 0.000027371 0.000082543 -0.000052882 11 1 0.000015403 -0.000048224 -0.000073349 12 1 -0.000018057 -0.000069032 0.000010203 13 1 0.000012615 0.000023001 -0.000021812 14 1 0.000029483 0.000033520 -0.000003926 15 1 0.000017949 0.000013202 0.000018330 16 1 -0.000007448 -0.000015989 0.000019424 17 1 -0.000019481 -0.000053088 -0.000075949 18 5 -0.000178145 -0.000035538 0.000862348 19 1 -0.000053330 0.000073177 0.000099692 20 1 0.000018950 -0.000103859 0.000149643 ------------------------------------------------------------------- Cartesian Forces: Max 0.000862348 RMS 0.000162200 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001729010 RMS 0.000407415 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 -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00519 0.00554 0.00579 0.01471 Eigenvalues --- 0.02134 0.02168 0.02171 0.02189 0.02199 Eigenvalues --- 0.02213 0.02217 0.02226 0.03427 0.04913 Eigenvalues --- 0.05172 0.05735 0.07795 0.10189 0.11807 Eigenvalues --- 0.13370 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21773 0.21948 Eigenvalues --- 0.22000 0.22000 0.23471 0.24999 0.25086 Eigenvalues --- 0.25142 0.26144 0.27143 0.30497 0.33689 Eigenvalues --- 0.34523 0.34634 0.34659 0.35350 0.35532 Eigenvalues --- 0.35534 0.35582 0.35683 0.42306 0.42562 Eigenvalues --- 0.46228 0.46779 0.47043 0.47462 RFO step: Lambda=-7.76403825D-04 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.11767061 RMS(Int)= 0.00518755 Iteration 2 RMS(Cart)= 0.00724155 RMS(Int)= 0.00001746 Iteration 3 RMS(Cart)= 0.00001693 RMS(Int)= 0.00001438 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001438 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63101 0.00016 0.00000 0.00037 0.00037 2.63138 R2 2.62346 0.00018 0.00000 0.00044 0.00044 2.62390 R3 2.04817 -0.00000 0.00000 -0.00001 -0.00001 2.04816 R4 2.62444 -0.00014 0.00000 -0.00032 -0.00032 2.62412 R5 2.04740 -0.00001 0.00000 -0.00002 -0.00002 2.04738 R6 2.63428 -0.00041 0.00000 -0.00095 -0.00095 2.63333 R7 2.04820 -0.00000 0.00000 -0.00001 -0.00001 2.04819 R8 2.63432 -0.00028 0.00000 -0.00063 -0.00063 2.63370 R9 2.04580 0.00000 0.00000 0.00000 0.00000 2.04580 R10 2.64467 0.00006 0.00000 0.00015 0.00016 2.64483 R11 2.86984 -0.00042 0.00000 -0.00139 -0.00139 2.86845 R12 2.05110 0.00000 0.00000 0.00001 0.00001 2.05110 R13 2.96384 0.00010 0.00000 0.00038 0.00038 2.96422 R14 2.06456 0.00004 0.00000 0.00011 0.00011 2.06468 R15 2.07859 -0.00002 0.00000 -0.00005 -0.00005 2.07854 R16 2.06274 0.00001 0.00000 0.00002 0.00002 2.06276 R17 2.06232 -0.00003 0.00000 -0.00010 -0.00010 2.06223 R18 2.94050 0.00010 0.00000 0.00035 0.00035 2.94086 R19 2.25690 -0.00006 0.00000 -0.00025 -0.00025 2.25665 R20 2.25548 0.00007 0.00000 0.00026 0.00026 2.25574 A1 2.09539 0.00005 0.00000 0.00046 0.00046 2.09586 A2 2.09718 -0.00005 0.00000 -0.00036 -0.00036 2.09682 A3 2.09059 -0.00000 0.00000 -0.00008 -0.00008 2.09051 A4 2.08164 0.00005 0.00000 0.00025 0.00024 2.08188 A5 2.10046 0.00000 0.00000 0.00005 0.00005 2.10051 A6 2.10108 -0.00005 0.00000 -0.00029 -0.00029 2.10079 A7 2.10245 -0.00011 0.00000 -0.00066 -0.00066 2.10179 A8 2.09496 0.00008 0.00000 0.00053 0.00053 2.09549 A9 2.08578 0.00002 0.00000 0.00013 0.00013 2.08591 A10 2.10973 0.00020 0.00000 0.00071 0.00071 2.11044 A11 2.07655 -0.00008 0.00000 -0.00021 -0.00022 2.07633 A12 2.09690 -0.00013 0.00000 -0.00053 -0.00054 2.09635 A13 2.05937 0.00017 0.00000 0.00064 0.00063 2.05999 A14 2.16305 -0.00168 0.00000 -0.00672 -0.00675 2.15630 A15 2.06075 0.00151 0.00000 0.00600 0.00597 2.06671 A16 2.11776 -0.00035 0.00000 -0.00137 -0.00137 2.11640 A17 2.08408 0.00016 0.00000 0.00056 0.00055 2.08463 A18 2.08133 0.00020 0.00000 0.00082 0.00082 2.08214 A19 2.05162 -0.00173 0.00000 -0.00854 -0.00855 2.04307 A20 1.88620 0.00103 0.00000 0.00847 0.00849 1.89469 A21 1.88154 0.00008 0.00000 -0.00437 -0.00440 1.87715 A22 1.88632 0.00021 0.00000 0.00251 0.00252 1.88884 A23 1.92478 0.00080 0.00000 0.00181 0.00176 1.92654 A24 1.81910 -0.00022 0.00000 0.00146 0.00146 1.82056 A25 1.88479 -0.00026 0.00000 0.00149 0.00146 1.88625 A26 1.90833 -0.00019 0.00000 -0.00310 -0.00311 1.90523 A27 1.81591 0.00075 0.00000 0.00366 0.00364 1.81955 A28 1.88015 0.00011 0.00000 -0.00039 -0.00037 1.87977 A29 1.96172 0.00033 0.00000 0.00704 0.00703 1.96874 A30 2.00863 -0.00073 0.00000 -0.00834 -0.00834 2.00029 A31 2.09459 0.00024 0.00000 0.00179 0.00178 2.09636 A32 2.12134 -0.00023 0.00000 -0.00119 -0.00120 2.12014 A33 2.06288 -0.00001 0.00000 0.00024 0.00022 2.06310 D1 0.00494 -0.00008 0.00000 -0.00324 -0.00324 0.00170 D2 -3.13621 -0.00007 0.00000 -0.00336 -0.00336 -3.13957 D3 3.14077 -0.00000 0.00000 0.00053 0.00053 3.14130 D4 -0.00038 0.00001 0.00000 0.00040 0.00041 0.00003 D5 -0.00139 0.00009 0.00000 0.00439 0.00440 0.00301 D6 3.13360 0.00011 0.00000 0.00522 0.00523 3.13883 D7 -3.13724 0.00000 0.00000 0.00065 0.00065 -3.13659 D8 -0.00225 0.00003 0.00000 0.00147 0.00148 -0.00077 D9 -0.00195 -0.00002 0.00000 -0.00108 -0.00109 -0.00304 D10 3.13846 -0.00001 0.00000 -0.00098 -0.00098 3.13747 D11 3.13920 -0.00003 0.00000 -0.00096 -0.00097 3.13823 D12 -0.00358 -0.00002 0.00000 -0.00086 -0.00086 -0.00444 D13 -0.00470 0.00012 0.00000 0.00438 0.00439 -0.00031 D14 3.13258 -0.00006 0.00000 -0.00335 -0.00334 3.12924 D15 3.13807 0.00011 0.00000 0.00428 0.00428 -3.14083 D16 -0.00783 -0.00007 0.00000 -0.00345 -0.00345 -0.01128 D17 0.00810 -0.00012 0.00000 -0.00322 -0.00323 0.00488 D18 -3.14021 -0.00033 0.00000 -0.01731 -0.01727 3.12571 D19 -3.12913 0.00006 0.00000 0.00460 0.00459 -3.12454 D20 0.00574 -0.00015 0.00000 -0.00949 -0.00945 -0.00371 D21 -0.00509 0.00002 0.00000 -0.00114 -0.00115 -0.00624 D22 -3.14009 -0.00001 0.00000 -0.00196 -0.00197 3.14112 D23 -3.14037 0.00023 0.00000 0.01216 0.01221 -3.12816 D24 0.00782 0.00020 0.00000 0.01134 0.01138 0.01920 D25 0.26757 0.00040 0.00000 0.05459 0.05460 0.32218 D26 2.40688 0.00029 0.00000 0.05880 0.05879 2.46568 D27 -1.91970 0.00057 0.00000 0.06243 0.06241 -1.85729 D28 -2.88075 0.00018 0.00000 0.04047 0.04049 -2.84025 D29 -0.74144 0.00007 0.00000 0.04468 0.04468 -0.69675 D30 1.21517 0.00035 0.00000 0.04832 0.04830 1.26347 D31 2.50390 0.00048 0.00000 0.14590 0.14590 2.64980 D32 0.46275 0.00060 0.00000 0.14721 0.14721 0.60996 D33 -1.69157 0.00113 0.00000 0.15661 0.15661 -1.53496 D34 0.36465 0.00017 0.00000 0.13864 0.13864 0.50329 D35 -1.67650 0.00029 0.00000 0.13995 0.13996 -1.53654 D36 2.45236 0.00082 0.00000 0.14935 0.14936 2.60172 D37 -1.61356 -0.00009 0.00000 0.13462 0.13462 -1.47894 D38 2.62847 0.00003 0.00000 0.13593 0.13593 2.76441 D39 0.47415 0.00056 0.00000 0.14533 0.14533 0.61948 D40 -1.56045 -0.00012 0.00000 -0.00062 -0.00063 -1.56108 D41 1.47885 -0.00005 0.00000 0.00920 0.00919 1.48804 D42 0.47426 0.00017 0.00000 0.00672 0.00673 0.48099 D43 -2.76964 0.00024 0.00000 0.01654 0.01656 -2.75308 D44 2.63523 0.00001 0.00000 0.00534 0.00533 2.64056 D45 -0.60866 0.00008 0.00000 0.01516 0.01516 -0.59350 Item Value Threshold Converged? Maximum Force 0.001729 0.000450 NO RMS Force 0.000407 0.000300 NO Maximum Displacement 0.440279 0.001800 NO RMS Displacement 0.119194 0.001200 NO Predicted change in Energy=-4.675937D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.012232 -0.029775 0.015482 2 6 0 0.041935 0.047632 1.405476 3 6 0 1.267267 0.096157 2.057003 4 6 0 2.455190 0.064131 1.329233 5 6 0 2.440717 -0.017289 -0.062003 6 6 0 1.198537 -0.059829 -0.705440 7 1 0 1.163229 -0.122854 -1.788431 8 6 0 3.696639 -0.035859 -0.914292 9 6 0 5.041410 -0.403879 -0.195508 10 1 0 5.705446 -0.859759 -0.932216 11 1 0 4.842425 -1.148157 0.577381 12 1 0 3.546988 -0.736894 -1.738843 13 1 0 3.397066 0.114924 1.860550 14 1 0 1.305094 0.160392 3.138294 15 1 0 -0.881069 0.069457 1.972402 16 1 0 -0.936429 -0.068633 -0.507243 17 1 0 3.779969 0.945666 -1.403663 18 5 0 5.575809 0.957030 0.337608 19 1 0 6.286266 1.630909 -0.345894 20 1 0 5.219132 1.398415 1.387775 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392464 0.000000 3 C 2.399746 1.388625 0.000000 4 C 2.775393 2.414516 1.393499 0.000000 5 C 2.429753 2.812804 2.424881 1.393691 0.000000 6 C 1.388507 2.409407 2.767698 2.394669 1.399583 7 H 2.141859 3.389307 3.853071 3.379934 2.150273 8 C 3.799918 4.329568 3.840296 2.566047 1.517920 9 C 5.047485 5.268943 4.423573 3.038486 2.632656 10 H 5.830926 6.193829 5.435683 4.065942 3.482166 11 H 4.989717 5.016010 4.064401 2.780974 2.730545 12 H 4.009012 4.773638 4.505503 3.353618 2.133883 13 H 3.857761 3.386521 2.138923 1.082593 2.151347 14 H 3.385204 2.147311 1.083857 2.145854 3.400457 15 H 2.153455 1.083429 2.150166 3.397693 3.896228 16 H 1.083840 2.151559 3.385084 3.859191 3.406757 17 H 4.142621 4.761368 4.360224 3.162414 2.126248 18 B 5.659589 5.708862 4.718152 3.393943 3.307232 19 H 6.500152 6.675757 5.772325 4.465197 4.193495 20 H 5.570882 5.350542 4.214378 3.069709 3.438846 6 7 8 9 10 6 C 0.000000 7 H 1.085397 0.000000 8 C 2.506932 2.681390 0.000000 9 C 3.891796 4.201984 1.568598 0.000000 10 H 4.582962 4.680585 2.171276 1.091563 0.000000 11 H 4.013478 4.492749 2.185205 1.091284 1.762629 12 H 2.653593 2.462075 1.092579 2.173955 2.307528 13 H 3.383545 4.285047 2.795037 2.683356 3.752089 14 H 3.851512 4.936899 4.709719 5.039116 6.080531 15 H 3.392980 4.284857 5.412902 6.324526 7.258266 16 H 2.144164 2.460273 4.651030 5.995342 6.702312 17 H 2.856979 2.852562 1.099918 2.207293 2.681284 18 B 4.613292 5.015681 2.466650 1.556235 2.220356 19 H 5.373347 5.603758 3.131671 2.390114 2.623843 20 H 4.761640 5.371489 3.110409 2.405542 3.273868 11 12 13 14 15 11 H 0.000000 12 H 2.685552 0.000000 13 H 2.308887 3.701851 0.000000 14 H 4.558869 5.442212 2.451743 0.000000 15 H 6.015567 5.833629 4.279838 2.479291 0.000000 16 H 5.978038 4.697279 4.941591 4.285653 2.484104 17 H 3.072042 1.731368 3.389961 5.231733 5.821583 18 B 2.242133 3.361123 2.788444 5.168896 6.719495 19 H 3.265015 3.879491 3.938792 6.254123 7.693070 20 H 2.698829 4.139004 2.278331 4.462814 6.270596 16 17 18 19 20 16 H 0.000000 17 H 4.906810 0.000000 18 B 6.646428 2.501438 0.000000 19 H 7.421711 2.805344 1.194168 0.000000 20 H 6.605623 3.173058 1.193688 2.049009 0.000000 Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.332004 -0.840647 0.136968 2 6 0 2.603890 0.520324 0.023869 3 6 0 1.550027 1.414726 -0.109170 4 6 0 0.234272 0.956408 -0.133070 5 6 0 -0.052549 -0.403156 -0.024926 6 6 0 1.019236 -1.292396 0.114216 7 1 0 0.819381 -2.355733 0.200580 8 6 0 -1.462452 -0.965521 -0.023923 9 6 0 -2.599195 -0.042662 -0.586636 10 1 0 -3.387138 -0.682481 -0.988242 11 1 0 -2.202415 0.552263 -1.410973 12 1 0 -1.465462 -1.897569 -0.594018 13 1 0 -0.569730 1.675387 -0.226114 14 1 0 1.747000 2.477129 -0.194301 15 1 0 3.626674 0.877387 0.039220 16 1 0 3.143962 -1.550983 0.241161 17 1 0 -1.695143 -1.275659 1.005391 18 5 0 -3.064802 0.786290 0.645402 19 1 0 -3.937359 0.374851 1.349248 20 1 0 -2.507155 1.791500 0.967073 --------------------------------------------------------------------- Rotational constants (GHZ): 3.8653853 1.0393342 0.8662813 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 327 symmetry adapted cartesian basis functions of A symmetry. There are 309 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 393.8984402482 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+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= 2.02D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395864/Gau-62911.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999649 0.026035 -0.004620 -0.001511 Ang= 3.04 deg. 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) = -336.397814446 A.U. after 12 cycles NFock= 12 Conv=0.35D-08 -V/T= 2.0047 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000113666 0.000192528 0.000203810 2 6 -0.000132282 0.000047022 -0.000130372 3 6 0.000046523 -0.000070262 -0.000095638 4 6 0.000083344 0.000010676 0.000866406 5 6 -0.000458563 -0.000223352 -0.000868846 6 6 0.000165057 -0.000543532 0.000159641 7 1 -0.000009097 -0.000124251 0.000040156 8 6 -0.000389273 0.000050678 -0.000522679 9 6 -0.001121105 0.001946861 0.000203523 10 1 0.000149853 0.000789955 -0.000547938 11 1 -0.000971561 -0.000482627 0.000325439 12 1 -0.000326036 -0.000558845 0.000315490 13 1 -0.000644637 -0.000550605 -0.000254972 14 1 -0.000002457 -0.000033352 0.000009447 15 1 -0.000042503 0.000012854 -0.000031214 16 1 -0.000019234 -0.000027346 0.000013071 17 1 0.001180901 -0.000569038 0.000001189 18 5 0.001750709 -0.000226342 0.000781918 19 1 -0.000304614 0.000201355 -0.000081195 20 1 0.001158642 0.000157622 -0.000387235 ------------------------------------------------------------------- Cartesian Forces: Max 0.001946861 RMS 0.000554351 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005089260 RMS 0.000825869 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 DE= -2.65D-04 DEPred=-4.68D-04 R= 5.67D-01 TightC=F SS= 1.41D+00 RLast= 4.52D-01 DXNew= 5.0454D-01 1.3568D+00 Trust test= 5.67D-01 RLast= 4.52D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Eigenvalues --- 0.00303 0.00491 0.00572 0.00644 0.01500 Eigenvalues --- 0.02114 0.02169 0.02174 0.02198 0.02201 Eigenvalues --- 0.02213 0.02215 0.02226 0.03624 0.05162 Eigenvalues --- 0.05356 0.05697 0.07831 0.10143 0.11870 Eigenvalues --- 0.13654 0.15994 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16168 0.20995 0.21998 Eigenvalues --- 0.22000 0.23399 0.23938 0.25086 0.25116 Eigenvalues --- 0.26140 0.26726 0.28099 0.30804 0.33715 Eigenvalues --- 0.34525 0.34634 0.34751 0.35351 0.35532 Eigenvalues --- 0.35534 0.35582 0.35768 0.42297 0.42632 Eigenvalues --- 0.46232 0.46787 0.47043 0.47479 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 2 1 RFO step: Lambda=-3.78494247D-04. DidBck=F Rises=F RFO-DIIS coefs: 0.87364 0.12636 Iteration 1 RMS(Cart)= 0.02779423 RMS(Int)= 0.00042325 Iteration 2 RMS(Cart)= 0.00049333 RMS(Int)= 0.00001928 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00001928 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63138 -0.00028 -0.00005 -0.00026 -0.00030 2.63107 R2 2.62390 0.00016 -0.00006 0.00035 0.00030 2.62419 R3 2.04816 0.00001 0.00000 0.00002 0.00002 2.04818 R4 2.62412 0.00002 0.00004 -0.00010 -0.00006 2.62406 R5 2.04738 0.00002 0.00000 0.00003 0.00003 2.04741 R6 2.63333 0.00005 0.00012 -0.00026 -0.00014 2.63319 R7 2.04819 0.00001 0.00000 0.00001 0.00001 2.04820 R8 2.63370 0.00060 0.00008 0.00059 0.00066 2.63436 R9 2.04580 -0.00071 -0.00000 -0.00122 -0.00122 2.04458 R10 2.64483 0.00001 -0.00002 0.00008 0.00005 2.64488 R11 2.86845 0.00087 0.00018 0.00124 0.00141 2.86986 R12 2.05110 -0.00003 -0.00000 -0.00005 -0.00006 2.05105 R13 2.96422 0.00014 -0.00005 0.00047 0.00043 2.96465 R14 2.06468 0.00017 -0.00001 0.00034 0.00032 2.06500 R15 2.07854 -0.00042 0.00001 -0.00078 -0.00077 2.07777 R16 2.06276 0.00013 -0.00000 0.00024 0.00024 2.06299 R17 2.06223 0.00074 0.00001 0.00127 0.00128 2.06351 R18 2.94086 0.00112 -0.00004 0.00265 0.00261 2.94347 R19 2.25665 -0.00002 0.00003 -0.00015 -0.00011 2.25654 R20 2.25574 -0.00063 -0.00003 -0.00144 -0.00147 2.25427 A1 2.09586 0.00006 -0.00006 0.00022 0.00015 2.09601 A2 2.09682 -0.00005 0.00005 -0.00024 -0.00019 2.09663 A3 2.09051 -0.00001 0.00001 0.00002 0.00004 2.09054 A4 2.08188 -0.00010 -0.00003 -0.00028 -0.00032 2.08156 A5 2.10051 0.00000 -0.00001 0.00002 0.00001 2.10052 A6 2.10079 0.00010 0.00004 0.00026 0.00030 2.10109 A7 2.10179 0.00013 0.00008 0.00010 0.00018 2.10197 A8 2.09549 -0.00007 -0.00007 0.00001 -0.00005 2.09543 A9 2.08591 -0.00006 -0.00002 -0.00011 -0.00013 2.08578 A10 2.11044 0.00008 -0.00009 0.00056 0.00046 2.11091 A11 2.07633 -0.00011 0.00003 -0.00049 -0.00046 2.07587 A12 2.09635 0.00003 0.00007 -0.00005 0.00002 2.09637 A13 2.05999 -0.00048 -0.00008 -0.00087 -0.00096 2.05903 A14 2.15630 0.00110 0.00085 0.00023 0.00108 2.15738 A15 2.06671 -0.00061 -0.00075 0.00075 -0.00001 2.06670 A16 2.11640 0.00031 0.00017 0.00033 0.00049 2.11689 A17 2.08463 -0.00017 -0.00007 -0.00025 -0.00032 2.08431 A18 2.08214 -0.00015 -0.00010 -0.00006 -0.00016 2.08198 A19 2.04307 0.00215 0.00108 0.00319 0.00426 2.04733 A20 1.89469 -0.00154 -0.00107 -0.00613 -0.00719 1.88750 A21 1.87715 0.00076 0.00056 0.00806 0.00861 1.88576 A22 1.88884 -0.00035 -0.00032 -0.00370 -0.00403 1.88481 A23 1.92654 -0.00168 -0.00022 -0.00273 -0.00299 1.92355 A24 1.82056 0.00048 -0.00018 0.00101 0.00083 1.82140 A25 1.88625 -0.00192 -0.00018 -0.00879 -0.00894 1.87731 A26 1.90523 -0.00181 0.00039 -0.00287 -0.00256 1.90267 A27 1.81955 0.00509 -0.00046 0.01639 0.01592 1.83547 A28 1.87977 0.00117 0.00005 0.00104 0.00107 1.88084 A29 1.96874 -0.00214 -0.00089 -0.00866 -0.00950 1.95924 A30 2.00029 -0.00050 0.00105 0.00245 0.00346 2.00376 A31 2.09636 -0.00055 -0.00022 -0.00094 -0.00124 2.09513 A32 2.12014 0.00125 0.00015 0.00483 0.00492 2.12506 A33 2.06310 -0.00069 -0.00003 -0.00206 -0.00216 2.06094 D1 0.00170 -0.00006 0.00041 -0.00320 -0.00279 -0.00108 D2 -3.13957 0.00005 0.00043 0.00032 0.00074 -3.13883 D3 3.14130 -0.00013 -0.00007 -0.00386 -0.00393 3.13738 D4 0.00003 -0.00001 -0.00005 -0.00034 -0.00039 -0.00037 D5 0.00301 -0.00015 -0.00056 -0.00322 -0.00378 -0.00077 D6 3.13883 -0.00008 -0.00066 -0.00045 -0.00112 3.13772 D7 -3.13659 -0.00009 -0.00008 -0.00257 -0.00265 -3.13924 D8 -0.00077 -0.00001 -0.00019 0.00021 0.00002 -0.00075 D9 -0.00304 0.00013 0.00014 0.00357 0.00371 0.00067 D10 3.13747 0.00016 0.00012 0.00461 0.00474 -3.14097 D11 3.13823 0.00002 0.00012 0.00005 0.00017 3.13841 D12 -0.00444 0.00005 0.00011 0.00110 0.00120 -0.00323 D13 -0.00031 0.00000 -0.00055 0.00249 0.00194 0.00162 D14 3.12924 0.00020 0.00042 0.00490 0.00532 3.13456 D15 -3.14083 -0.00002 -0.00054 0.00145 0.00091 -3.13992 D16 -0.01128 0.00017 0.00044 0.00386 0.00429 -0.00699 D17 0.00488 -0.00021 0.00041 -0.00867 -0.00826 -0.00339 D18 3.12571 0.00006 0.00218 -0.00282 -0.00065 3.12506 D19 -3.12454 -0.00041 -0.00058 -0.01111 -0.01169 -3.13623 D20 -0.00371 -0.00014 0.00119 -0.00526 -0.00407 -0.00778 D21 -0.00624 0.00029 0.00014 0.00907 0.00921 0.00297 D22 3.14112 0.00021 0.00025 0.00630 0.00655 -3.13552 D23 -3.12816 0.00001 -0.00154 0.00353 0.00198 -3.12617 D24 0.01920 -0.00007 -0.00144 0.00076 -0.00068 0.01852 D25 0.32218 -0.00025 -0.00690 0.00362 -0.00327 0.31891 D26 2.46568 -0.00042 -0.00743 -0.00406 -0.01148 2.45419 D27 -1.85729 -0.00023 -0.00789 -0.00186 -0.00977 -1.86706 D28 -2.84025 0.00002 -0.00512 0.00948 0.00437 -2.83588 D29 -0.69675 -0.00015 -0.00565 0.00179 -0.00384 -0.70060 D30 1.26347 0.00004 -0.00610 0.00400 -0.00213 1.26134 D31 2.64980 -0.00093 -0.01844 -0.00757 -0.02599 2.62381 D32 0.60996 -0.00028 -0.01860 -0.00238 -0.02098 0.58898 D33 -1.53496 -0.00167 -0.01979 -0.01324 -0.03304 -1.56800 D34 0.50329 -0.00015 -0.01752 0.00135 -0.01614 0.48715 D35 -1.53654 0.00050 -0.01769 0.00655 -0.01114 -1.54768 D36 2.60172 -0.00089 -0.01887 -0.00431 -0.02320 2.57852 D37 -1.47894 0.00035 -0.01701 0.00361 -0.01339 -1.49234 D38 2.76441 0.00100 -0.01718 0.00880 -0.00838 2.75602 D39 0.61948 -0.00039 -0.01836 -0.00206 -0.02044 0.59904 D40 -1.56108 0.00062 0.00008 0.02943 0.02955 -1.53153 D41 1.48804 0.00082 -0.00116 0.05292 0.05180 1.53985 D42 0.48099 0.00032 -0.00085 0.02447 0.02360 0.50459 D43 -2.75308 0.00051 -0.00209 0.04796 0.04586 -2.70722 D44 2.64056 -0.00027 -0.00067 0.02068 0.01998 2.66054 D45 -0.59350 -0.00008 -0.00192 0.04417 0.04223 -0.55127 Item Value Threshold Converged? Maximum Force 0.005089 0.000450 NO RMS Force 0.000826 0.000300 NO Maximum Displacement 0.196441 0.001800 NO RMS Displacement 0.027721 0.001200 NO Predicted change in Energy=-1.919257D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.003801 -0.034349 0.011218 2 6 0 0.026879 0.040116 1.401339 3 6 0 1.249285 0.086293 2.058445 4 6 0 2.440468 0.059293 1.335961 5 6 0 2.433016 -0.012382 -0.056218 6 6 0 1.193529 -0.060497 -0.704500 7 1 0 1.162887 -0.122318 -1.787672 8 6 0 3.692912 -0.024309 -0.904080 9 6 0 5.039229 -0.391518 -0.187287 10 1 0 5.687785 -0.864849 -0.926961 11 1 0 4.836721 -1.124786 0.596097 12 1 0 3.544080 -0.730165 -1.724883 13 1 0 3.379136 0.103092 1.872233 14 1 0 1.282289 0.143799 3.140278 15 1 0 -0.898793 0.058184 1.964062 16 1 0 -0.942434 -0.075031 -0.515767 17 1 0 3.780193 0.954016 -1.398225 18 5 0 5.614007 0.964514 0.319640 19 1 0 6.309779 1.622832 -0.393390 20 1 0 5.323084 1.409852 1.387380 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392305 0.000000 3 C 2.399358 1.388595 0.000000 4 C 2.775078 2.414550 1.393423 0.000000 5 C 2.430250 2.813667 2.425439 1.394043 0.000000 6 C 1.388664 2.409512 2.767403 2.394303 1.399612 7 H 2.141781 3.389202 3.852739 3.379686 2.150173 8 C 3.800975 4.331154 3.841887 2.567759 1.518666 9 C 5.051981 5.275765 4.431173 3.045829 2.636905 10 H 5.820445 6.187552 5.433010 4.064471 3.475401 11 H 4.988813 5.013980 4.058925 2.773350 2.727775 12 H 4.003971 4.768364 4.499584 3.348129 2.129347 13 H 3.856832 3.385755 2.138042 1.081945 2.151140 14 H 3.384860 2.147257 1.083863 2.145712 3.400905 15 H 2.153332 1.083445 2.150334 3.397819 3.897110 16 H 1.083849 2.151307 3.384704 3.858881 3.407165 17 H 4.150245 4.770759 4.371156 3.173510 2.133024 18 B 5.706773 5.765464 4.779698 3.453069 3.348775 19 H 6.532635 6.723159 5.829326 4.517397 4.221007 20 H 5.681048 5.470480 4.335663 3.183729 3.529762 6 7 8 9 10 6 C 0.000000 7 H 1.085368 0.000000 8 C 2.507600 2.681672 0.000000 9 C 3.894419 4.202348 1.568823 0.000000 10 H 4.571084 4.665498 2.164844 1.091688 0.000000 11 H 4.012121 4.492700 2.184006 1.091963 1.763968 12 H 2.648533 2.458353 1.092750 2.171256 2.291351 13 H 3.382779 4.284563 2.796891 2.691129 3.755297 14 H 3.851224 4.936574 4.711283 5.047163 6.080148 15 H 3.393098 4.284695 5.414498 6.331717 7.252104 16 H 2.144334 2.460153 4.651858 5.999029 6.689745 17 H 2.863796 2.856651 1.099508 2.204995 2.677548 18 B 4.651896 5.043256 2.483116 1.557616 2.214955 19 H 5.395035 5.610710 3.133986 2.390477 2.619185 20 H 4.857068 5.453048 3.156749 2.409374 3.265493 11 12 13 14 15 11 H 0.000000 12 H 2.685814 0.000000 13 H 2.293635 3.696048 0.000000 14 H 4.551500 5.435927 2.450789 0.000000 15 H 6.013890 5.828287 4.279151 2.479502 0.000000 16 H 5.978031 4.692544 4.940672 4.285317 2.483788 17 H 3.068386 1.731739 3.403060 5.243471 5.830986 18 B 2.246280 3.366988 2.854337 5.233866 6.778061 19 H 3.270839 3.867630 4.003913 6.320602 7.743979 20 H 2.699457 4.175010 2.391994 4.582965 6.393068 16 17 18 19 20 16 H 0.000000 17 H 4.913337 0.000000 18 B 6.690700 2.512776 0.000000 19 H 7.449316 2.802822 1.194108 0.000000 20 H 6.714429 3.216814 1.192908 2.046965 0.000000 Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.337745 -0.841698 0.137697 2 6 0 2.612948 0.518979 0.031238 3 6 0 1.561343 1.415693 -0.103772 4 6 0 0.244695 0.960409 -0.131755 5 6 0 -0.046328 -0.398614 -0.023504 6 6 0 1.023940 -1.290615 0.109804 7 1 0 0.822035 -2.354018 0.190001 8 6 0 -1.457900 -0.958798 -0.025928 9 6 0 -2.596849 -0.037301 -0.587037 10 1 0 -3.366031 -0.685506 -1.011269 11 1 0 -2.193159 0.574495 -1.396434 12 1 0 -1.455716 -1.884402 -0.606750 13 1 0 -0.556362 1.680837 -0.231245 14 1 0 1.760869 2.477677 -0.188249 15 1 0 3.636542 0.873605 0.049938 16 1 0 3.148037 -1.554268 0.239674 17 1 0 -1.698705 -1.279820 0.997730 18 5 0 -3.114641 0.765536 0.643211 19 1 0 -3.980263 0.313763 1.330592 20 1 0 -2.621613 1.801630 0.969498 --------------------------------------------------------------------- Rotational constants (GHZ): 3.8824494 1.0280479 0.8589959 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 327 symmetry adapted cartesian basis functions of A symmetry. There are 309 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 393.2984209209 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+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= 2.02D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395864/Gau-62911.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999995 -0.002513 0.001410 -0.000913 Ang= -0.35 deg. 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) = -336.398046091 A.U. after 10 cycles NFock= 10 Conv=0.68D-08 -V/T= 2.0047 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000011305 0.000090565 0.000067411 2 6 -0.000085858 -0.000117876 -0.000085952 3 6 0.000051163 -0.000075623 0.000061699 4 6 0.000043601 0.000339084 0.000161104 5 6 0.000067196 -0.000166454 -0.000444602 6 6 0.000120435 -0.000011567 0.000036193 7 1 -0.000006535 -0.000050059 0.000016539 8 6 -0.000436398 -0.000798719 -0.000975672 9 6 -0.001679850 0.001860231 -0.000050058 10 1 0.000428169 0.000446238 -0.000298968 11 1 -0.000294491 0.000000472 0.000141409 12 1 -0.000237133 -0.000259860 0.000126399 13 1 0.000232034 -0.000108147 0.000009859 14 1 0.000001957 -0.000012655 0.000005368 15 1 -0.000010723 0.000048485 -0.000019206 16 1 0.000003884 -0.000029098 -0.000013915 17 1 0.000380554 -0.000401467 0.000249583 18 5 0.001915993 -0.001385077 0.001416088 19 1 -0.000621949 0.000284546 -0.000375522 20 1 0.000139254 0.000346983 -0.000027757 ------------------------------------------------------------------- Cartesian Forces: Max 0.001915993 RMS 0.000547887 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003191775 RMS 0.000433513 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 Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -2.32D-04 DEPred=-1.92D-04 R= 1.21D+00 TightC=F SS= 1.41D+00 RLast= 1.17D-01 DXNew= 8.4853D-01 3.5019D-01 Trust test= 1.21D+00 RLast= 1.17D-01 DXMaxT set to 5.05D-01 ITU= 1 1 0 Eigenvalues --- 0.00124 0.00428 0.00626 0.00831 0.01515 Eigenvalues --- 0.02148 0.02169 0.02189 0.02196 0.02202 Eigenvalues --- 0.02213 0.02225 0.02236 0.03783 0.04927 Eigenvalues --- 0.05395 0.05695 0.08092 0.09996 0.12002 Eigenvalues --- 0.12974 0.14335 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16003 0.16073 0.16581 0.22000 Eigenvalues --- 0.22008 0.23175 0.23908 0.25087 0.25141 Eigenvalues --- 0.26117 0.26548 0.27773 0.31569 0.33682 Eigenvalues --- 0.34519 0.34621 0.34760 0.35350 0.35532 Eigenvalues --- 0.35534 0.35582 0.36230 0.42369 0.42675 Eigenvalues --- 0.46225 0.46779 0.47044 0.47463 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 1 RFO step: Lambda=-8.67208939D-04. DidBck=T Rises=F RFO-DIIS coefs: -0.89732 0.46676 1.43056 Iteration 1 RMS(Cart)= 0.03766205 RMS(Int)= 0.00055862 Iteration 2 RMS(Cart)= 0.00076669 RMS(Int)= 0.00003036 Iteration 3 RMS(Cart)= 0.00000016 RMS(Int)= 0.00003036 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63107 -0.00001 0.00005 -0.00031 -0.00026 2.63082 R2 2.62419 0.00002 -0.00119 0.00155 0.00036 2.62455 R3 2.04818 0.00000 -0.00002 0.00003 0.00001 2.04819 R4 2.62406 0.00015 0.00057 -0.00070 -0.00013 2.62393 R5 2.04741 0.00000 -0.00003 0.00006 0.00003 2.04744 R6 2.63319 0.00003 0.00163 -0.00191 -0.00028 2.63291 R7 2.04820 0.00001 -0.00001 0.00002 0.00001 2.04821 R8 2.63436 0.00014 -0.00036 0.00093 0.00057 2.63493 R9 2.04458 0.00020 0.00232 -0.00363 -0.00131 2.04327 R10 2.64488 -0.00015 -0.00033 0.00044 0.00011 2.64499 R11 2.86986 -0.00045 -0.00069 0.00211 0.00142 2.87128 R12 2.05105 -0.00001 0.00010 -0.00015 -0.00005 2.05100 R13 2.96465 -0.00009 -0.00135 0.00187 0.00052 2.96517 R14 2.06500 0.00011 -0.00077 0.00109 0.00031 2.06531 R15 2.07777 -0.00044 0.00153 -0.00220 -0.00066 2.07710 R16 2.06299 0.00026 -0.00047 0.00064 0.00017 2.06316 R17 2.06351 0.00016 -0.00230 0.00355 0.00126 2.06477 R18 2.94347 0.00020 -0.00546 0.00810 0.00264 2.94611 R19 2.25654 0.00002 0.00058 -0.00074 -0.00016 2.25638 R20 2.25427 0.00007 0.00242 -0.00392 -0.00150 2.25277 A1 2.09601 0.00003 -0.00095 0.00115 0.00020 2.09621 A2 2.09663 0.00000 0.00089 -0.00113 -0.00024 2.09638 A3 2.09054 -0.00003 0.00005 -0.00001 0.00004 2.09059 A4 2.08156 0.00003 0.00026 -0.00058 -0.00032 2.08124 A5 2.10052 -0.00003 -0.00009 0.00013 0.00004 2.10056 A6 2.10109 0.00001 -0.00015 0.00042 0.00026 2.10136 A7 2.10197 -0.00005 0.00060 -0.00050 0.00011 2.10208 A8 2.09543 0.00003 -0.00065 0.00066 0.00001 2.09544 A9 2.08578 0.00002 0.00005 -0.00017 -0.00012 2.08566 A10 2.11091 -0.00008 -0.00190 0.00246 0.00058 2.11149 A11 2.07587 0.00016 0.00118 -0.00176 -0.00058 2.07529 A12 2.09637 -0.00007 0.00074 -0.00072 0.00001 2.09638 A13 2.05903 0.00013 0.00093 -0.00193 -0.00098 2.05805 A14 2.15738 -0.00044 0.00762 -0.00720 0.00042 2.15779 A15 2.06670 0.00031 -0.00852 0.00913 0.00062 2.06732 A16 2.11689 -0.00005 0.00102 -0.00069 0.00034 2.11723 A17 2.08431 0.00002 -0.00019 -0.00007 -0.00026 2.08405 A18 2.08198 0.00003 -0.00086 0.00078 -0.00008 2.08190 A19 2.04733 -0.00053 0.00416 -0.00057 0.00359 2.05091 A20 1.88750 0.00003 0.00150 -0.00765 -0.00613 1.88137 A21 1.88576 0.00042 -0.01005 0.01785 0.00781 1.89357 A22 1.88481 0.00026 0.00404 -0.00787 -0.00383 1.88098 A23 1.92355 -0.00018 0.00315 -0.00579 -0.00267 1.92089 A24 1.82140 0.00006 -0.00368 0.00438 0.00071 1.82211 A25 1.87731 -0.00101 0.01486 -0.02328 -0.00838 1.86893 A26 1.90267 -0.00094 0.00930 -0.01213 -0.00285 1.89982 A27 1.83547 0.00319 -0.03542 0.05051 0.01508 1.85055 A28 1.88084 0.00068 -0.00150 0.00249 0.00104 1.88189 A29 1.95924 -0.00107 0.00798 -0.01610 -0.00813 1.95111 A30 2.00376 -0.00088 0.00536 -0.00274 0.00260 2.00636 A31 2.09513 -0.00048 -0.00020 -0.00085 -0.00089 2.09424 A32 2.12506 0.00063 -0.00761 0.01173 0.00428 2.12934 A33 2.06094 -0.00018 0.00377 -0.00615 -0.00222 2.05873 D1 -0.00108 0.00002 0.00993 -0.01290 -0.00298 -0.00406 D2 -3.13883 0.00000 0.00340 -0.00300 0.00040 -3.13843 D3 3.13738 -0.00001 0.00669 -0.01024 -0.00355 3.13383 D4 -0.00037 -0.00003 0.00016 -0.00034 -0.00017 -0.00054 D5 -0.00077 -0.00003 0.00088 -0.00392 -0.00304 -0.00381 D6 3.13772 -0.00005 -0.00537 0.00500 -0.00038 3.13734 D7 -3.13924 0.00001 0.00410 -0.00657 -0.00247 3.14147 D8 -0.00075 -0.00001 -0.00215 0.00235 0.00020 -0.00056 D9 0.00067 0.00001 -0.00547 0.00879 0.00331 0.00398 D10 -3.14097 0.00001 -0.00759 0.01190 0.00431 -3.13666 D11 3.13841 0.00003 0.00106 -0.00112 -0.00006 3.13834 D12 -0.00323 0.00003 -0.00106 0.00200 0.00094 -0.00230 D13 0.00162 -0.00004 -0.00995 0.01232 0.00237 0.00399 D14 3.13456 0.00005 -0.00532 0.00980 0.00447 3.13904 D15 -3.13992 -0.00004 -0.00785 0.00923 0.00137 -3.13855 D16 -0.00699 0.00005 -0.00322 0.00670 0.00348 -0.00350 D17 -0.00339 0.00004 0.02030 -0.02845 -0.00815 -0.01154 D18 3.12506 0.00005 0.02592 -0.02814 -0.00224 3.12282 D19 -3.13623 -0.00005 0.01561 -0.02589 -0.01028 3.13668 D20 -0.00778 -0.00004 0.02124 -0.02559 -0.00437 -0.01215 D21 0.00297 -0.00001 -0.01584 0.02434 0.00851 0.01148 D22 -3.13552 0.00002 -0.00961 0.01544 0.00584 -3.12967 D23 -3.12617 -0.00001 -0.02123 0.02417 0.00292 -3.12326 D24 0.01852 0.00001 -0.01499 0.01527 0.00025 0.01877 D25 0.31891 -0.00006 -0.07192 0.06712 -0.00479 0.31412 D26 2.45419 -0.00007 -0.06232 0.04996 -0.01235 2.44184 D27 -1.86706 0.00022 -0.07075 0.06004 -0.01072 -1.87778 D28 -2.83588 -0.00005 -0.06623 0.06735 0.00113 -2.83474 D29 -0.70060 -0.00006 -0.05663 0.05019 -0.00643 -0.70702 D30 1.26134 0.00023 -0.06506 0.06027 -0.00480 1.25654 D31 2.62381 0.00002 -0.15941 0.11063 -0.04880 2.57501 D32 0.58898 0.00026 -0.17079 0.12674 -0.04403 0.54495 D33 -1.56800 -0.00006 -0.16135 0.10675 -0.05460 -1.62260 D34 0.48715 0.00014 -0.16770 0.12766 -0.04006 0.44709 D35 -1.54768 0.00038 -0.17908 0.14377 -0.03529 -1.58297 D36 2.57852 0.00006 -0.16965 0.12378 -0.04586 2.53266 D37 -1.49234 0.00002 -0.16717 0.12972 -0.03748 -1.52981 D38 2.75602 0.00026 -0.17855 0.14583 -0.03271 2.72331 D39 0.59904 -0.00006 -0.16912 0.12583 -0.04328 0.55575 D40 -1.53153 0.00062 -0.05516 0.06794 0.01280 -1.51873 D41 1.53985 0.00008 -0.11144 0.14837 0.03695 1.57680 D42 0.50459 0.00076 -0.05441 0.06194 0.00752 0.51211 D43 -2.70722 0.00023 -0.11069 0.14238 0.03168 -2.67554 D44 2.66054 0.00011 -0.04553 0.04985 0.00431 2.66485 D45 -0.55127 -0.00043 -0.10181 0.13029 0.02846 -0.52281 Item Value Threshold Converged? Maximum Force 0.003192 0.000450 NO RMS Force 0.000434 0.000300 NO Maximum Displacement 0.204686 0.001800 NO RMS Displacement 0.037546 0.001200 NO Predicted change in Energy=-1.701094D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.006190 -0.037632 0.005969 2 6 0 0.008484 0.026437 1.396584 3 6 0 1.227060 0.065827 2.061057 4 6 0 2.422297 0.046352 1.345341 5 6 0 2.423734 -0.008069 -0.047939 6 6 0 1.187844 -0.056716 -0.703138 7 1 0 1.163262 -0.110817 -1.786850 8 6 0 3.689256 -0.008167 -0.888822 9 6 0 5.035725 -0.375766 -0.171910 10 1 0 5.662416 -0.883803 -0.907527 11 1 0 4.825089 -1.083265 0.633640 12 1 0 3.544689 -0.714927 -1.709831 13 1 0 3.356962 0.080384 1.887877 14 1 0 1.253908 0.111185 3.143642 15 1 0 -0.920541 0.038582 1.953944 16 1 0 -0.949332 -0.076253 -0.526700 17 1 0 3.779806 0.969631 -1.382639 18 5 0 5.662105 0.976109 0.287003 19 1 0 6.359880 1.594356 -0.459038 20 1 0 5.431399 1.448338 1.357008 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392168 0.000000 3 C 2.398957 1.388525 0.000000 4 C 2.774620 2.414438 1.393276 0.000000 5 C 2.430701 2.814474 2.425974 1.394343 0.000000 6 C 1.388853 2.409696 2.767188 2.393902 1.399670 7 H 2.141769 3.389189 3.852488 3.379423 2.150154 8 C 3.802346 4.332708 3.843133 2.568977 1.519418 9 C 5.056370 5.281580 4.437012 3.051269 2.640657 10 H 5.803755 6.172877 5.420948 4.054501 3.463361 11 H 4.982828 5.001320 4.037790 2.748812 2.717923 12 H 4.001429 4.764890 4.494505 3.342661 2.125576 13 H 3.855683 3.384757 2.136981 1.081250 2.150842 14 H 3.384522 2.147201 1.083868 2.145512 3.401309 15 H 2.153243 1.083460 2.150443 3.397797 3.897934 16 H 1.083857 2.151041 3.384280 3.858426 3.407556 17 H 4.156510 4.778761 4.380915 3.183889 2.139218 18 B 5.765086 5.839219 4.862665 3.532830 3.401153 19 H 6.588358 6.800141 5.918878 4.599637 4.269662 20 H 5.796619 5.606369 4.481461 3.319699 3.625058 6 7 8 9 10 6 C 0.000000 7 H 1.085340 0.000000 8 C 2.508764 2.682842 0.000000 9 C 3.897459 4.204069 1.569098 0.000000 10 H 4.554959 4.648990 2.158808 1.091776 0.000000 11 H 4.008782 4.495933 2.182623 1.092627 1.765247 12 H 2.646014 2.458064 1.092916 2.168736 2.270899 13 H 3.381897 4.283982 2.797913 2.696116 3.749541 14 H 3.851010 4.936320 4.712317 5.052935 6.069343 15 H 3.393296 4.284635 5.416063 6.337827 7.236998 16 H 2.144536 2.460128 4.653200 6.003040 6.671760 17 H 2.869386 2.859555 1.099156 2.203018 2.684246 18 B 4.697459 5.071673 2.498700 1.559012 2.210470 19 H 5.434664 5.628102 3.144046 2.391068 2.613211 20 H 4.951480 5.525559 3.193778 2.412779 3.258891 11 12 13 14 15 11 H 0.000000 12 H 2.695729 0.000000 13 H 2.254459 3.689344 0.000000 14 H 4.525501 5.430132 2.449639 0.000000 15 H 6.001168 5.824886 4.278217 2.479693 0.000000 16 H 5.975317 4.690835 4.939523 4.284952 2.483468 17 H 3.061435 1.732071 3.415528 5.253981 5.838912 18 B 2.249839 3.366066 2.945981 5.323597 6.854844 19 H 3.274016 3.850009 4.100931 6.422620 7.826074 20 H 2.701830 4.200582 2.540947 4.736188 6.533827 16 17 18 19 20 16 H 0.000000 17 H 4.918460 0.000000 18 B 6.743937 2.516108 0.000000 19 H 7.498006 2.810712 1.194025 0.000000 20 H 6.825428 3.234592 1.192114 2.044852 0.000000 Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.343685 -0.845170 0.138999 2 6 0 2.624719 0.514848 0.041516 3 6 0 1.577207 1.415895 -0.095717 4 6 0 0.259059 0.965924 -0.130803 5 6 0 -0.038796 -0.392103 -0.024782 6 6 0 1.028109 -1.288929 0.103641 7 1 0 0.822149 -2.352051 0.176559 8 6 0 -1.453461 -0.946450 -0.032072 9 6 0 -2.591683 -0.020896 -0.588731 10 1 0 -3.332491 -0.670832 -1.058586 11 1 0 -2.173660 0.625197 -1.364395 12 1 0 -1.449532 -1.864140 -0.625616 13 1 0 -0.537545 1.689419 -0.236057 14 1 0 1.781203 2.477258 -0.177347 15 1 0 3.649674 0.865233 0.065703 16 1 0 3.150932 -1.561440 0.239273 17 1 0 -1.702476 -1.279962 0.985230 18 5 0 -3.179236 0.728669 0.645552 19 1 0 -4.054460 0.229265 1.286079 20 1 0 -2.750649 1.779997 1.009085 --------------------------------------------------------------------- Rotational constants (GHZ): 3.9122470 1.0136155 0.8503170 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 327 symmetry adapted cartesian basis functions of A symmetry. There are 309 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 392.6356811996 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+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= 2.03D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395864/Gau-62911.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999984 -0.005172 0.001916 -0.000807 Ang= -0.64 deg. 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) = -336.397927480 A.U. after 10 cycles NFock= 10 Conv=0.81D-08 -V/T= 2.0047 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000093425 0.000010236 -0.000060253 2 6 -0.000083126 -0.000290906 -0.000074599 3 6 0.000044892 -0.000125979 0.000220602 4 6 -0.000078143 0.000702989 -0.000472587 5 6 0.000533872 -0.000001807 -0.000017518 6 6 0.000124036 0.000485048 -0.000065672 7 1 -0.000002329 0.000019037 -0.000008303 8 6 -0.000462652 -0.001574824 -0.001320584 9 6 -0.002182453 0.001543181 -0.000336721 10 1 0.000783639 0.000102387 0.000107973 11 1 0.000478372 0.000410937 -0.000128422 12 1 -0.000196870 0.000108460 -0.000053733 13 1 0.000992808 0.000283591 0.000309331 14 1 0.000001823 0.000003536 0.000004127 15 1 0.000013950 0.000087903 -0.000013816 16 1 0.000029315 -0.000039099 -0.000044389 17 1 -0.000497873 -0.000189628 0.000408302 18 5 0.002231073 -0.002591607 0.001925770 19 1 -0.001007490 0.000465998 -0.000686925 20 1 -0.000816269 0.000590546 0.000307417 ------------------------------------------------------------------- Cartesian Forces: Max 0.002591607 RMS 0.000753673 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002452311 RMS 0.000549249 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= 1.19D-04 DEPred=-1.70D-04 R=-6.97D-01 Trust test=-6.97D-01 RLast= 1.46D-01 DXMaxT set to 2.52D-01 ITU= -1 1 1 0 Eigenvalues --- 0.00036 0.00413 0.00634 0.01364 0.01495 Eigenvalues --- 0.02155 0.02164 0.02189 0.02199 0.02207 Eigenvalues --- 0.02212 0.02225 0.02468 0.03837 0.04825 Eigenvalues --- 0.05256 0.05675 0.08673 0.09960 0.12050 Eigenvalues --- 0.12752 0.14135 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16002 0.16246 0.16423 0.22000 Eigenvalues --- 0.22043 0.22896 0.23856 0.25087 0.25383 Eigenvalues --- 0.25632 0.26154 0.27478 0.31328 0.33731 Eigenvalues --- 0.34521 0.34630 0.34783 0.35350 0.35532 Eigenvalues --- 0.35534 0.35582 0.36482 0.42588 0.42714 Eigenvalues --- 0.46215 0.46786 0.47044 0.47463 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 1 RFO step: Lambda=-1.17279523D-03. RFO-DIIS uses 3 points instead of 4 EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.30540 0.69460 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.17553729 RMS(Int)= 0.01616902 Iteration 2 RMS(Cart)= 0.02170158 RMS(Int)= 0.00035719 Iteration 3 RMS(Cart)= 0.00038195 RMS(Int)= 0.00021508 Iteration 4 RMS(Cart)= 0.00000025 RMS(Int)= 0.00021508 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63082 0.00020 0.00018 -0.00058 -0.00037 2.63045 R2 2.62455 -0.00014 -0.00025 0.00255 0.00230 2.62686 R3 2.04819 -0.00000 -0.00001 0.00007 0.00006 2.04825 R4 2.62393 0.00029 0.00009 -0.00063 -0.00051 2.62342 R5 2.04744 -0.00002 -0.00002 0.00011 0.00009 2.04753 R6 2.63291 0.00006 0.00019 -0.00293 -0.00275 2.63016 R7 2.04821 0.00000 -0.00001 0.00006 0.00005 2.04826 R8 2.63493 -0.00020 -0.00039 0.00208 0.00166 2.63659 R9 2.04327 0.00102 0.00091 -0.00513 -0.00422 2.03904 R10 2.64499 -0.00032 -0.00008 0.00016 0.00006 2.64505 R11 2.87128 -0.00151 -0.00099 0.00147 0.00049 2.87177 R12 2.05100 0.00001 0.00004 -0.00030 -0.00026 2.05074 R13 2.96517 -0.00002 -0.00036 0.00301 0.00265 2.96781 R14 2.06531 -0.00000 -0.00022 0.00218 0.00196 2.06727 R15 2.07710 -0.00039 0.00046 -0.00550 -0.00503 2.07207 R16 2.06316 0.00033 -0.00012 0.00213 0.00202 2.06517 R17 2.06477 -0.00045 -0.00087 0.00642 0.00554 2.07031 R18 2.94611 -0.00071 -0.00183 0.01427 0.01243 2.95854 R19 2.25638 0.00008 0.00011 -0.00104 -0.00093 2.25545 R20 2.25277 0.00067 0.00104 -0.00610 -0.00505 2.24772 A1 2.09621 -0.00000 -0.00014 0.00194 0.00175 2.09796 A2 2.09638 0.00006 0.00017 -0.00172 -0.00152 2.09486 A3 2.09059 -0.00005 -0.00003 -0.00021 -0.00022 2.09037 A4 2.08124 0.00012 0.00022 -0.00080 -0.00063 2.08061 A5 2.10056 -0.00006 -0.00003 -0.00009 -0.00011 2.10045 A6 2.10136 -0.00006 -0.00018 0.00080 0.00061 2.10197 A7 2.10208 -0.00019 -0.00008 -0.00100 -0.00115 2.10093 A8 2.09544 0.00010 -0.00000 0.00118 0.00121 2.09665 A9 2.08566 0.00009 0.00008 -0.00018 -0.00007 2.08560 A10 2.11149 -0.00025 -0.00041 0.00347 0.00294 2.11443 A11 2.07529 0.00035 0.00040 -0.00166 -0.00119 2.07410 A12 2.09638 -0.00010 -0.00001 -0.00179 -0.00174 2.09465 A13 2.05805 0.00062 0.00068 -0.00260 -0.00206 2.05599 A14 2.15779 -0.00137 -0.00029 -0.01346 -0.01367 2.14412 A15 2.06732 0.00075 -0.00043 0.01607 0.01572 2.08304 A16 2.11723 -0.00030 -0.00024 -0.00146 -0.00183 2.11541 A17 2.08405 0.00015 0.00018 -0.00002 0.00020 2.08425 A18 2.08190 0.00015 0.00006 0.00149 0.00159 2.08349 A19 2.05091 -0.00245 -0.00249 -0.00413 -0.00667 2.04424 A20 1.88137 0.00122 0.00426 -0.01343 -0.00931 1.87206 A21 1.89357 -0.00013 -0.00542 0.03189 0.02649 1.92006 A22 1.88098 0.00071 0.00266 -0.01068 -0.00815 1.87283 A23 1.92089 0.00119 0.00185 -0.01291 -0.01103 1.90986 A24 1.82211 -0.00030 -0.00050 0.01040 0.00987 1.83198 A25 1.86893 0.00001 0.00582 -0.04489 -0.03855 1.83038 A26 1.89982 0.00001 0.00198 -0.02211 -0.02105 1.87877 A27 1.85055 0.00124 -0.01047 0.10555 0.09516 1.94571 A28 1.88189 0.00013 -0.00072 0.00511 0.00345 1.88534 A29 1.95111 -0.00018 0.00565 -0.03793 -0.03148 1.91963 A30 2.00636 -0.00113 -0.00181 -0.00820 -0.01072 1.99565 A31 2.09424 -0.00037 0.00062 -0.00857 -0.00808 2.08615 A32 2.12934 0.00005 -0.00297 0.02237 0.01926 2.14860 A33 2.05873 0.00027 0.00154 -0.01459 -0.01318 2.04555 D1 -0.00406 0.00011 0.00207 -0.01849 -0.01642 -0.02048 D2 -3.13843 -0.00004 -0.00028 -0.00431 -0.00458 3.14017 D3 3.13383 0.00009 0.00246 -0.01710 -0.01465 3.11918 D4 -0.00054 -0.00006 0.00012 -0.00292 -0.00281 -0.00335 D5 -0.00381 0.00009 0.00211 -0.00798 -0.00589 -0.00970 D6 3.13734 -0.00004 0.00026 0.00413 0.00436 -3.14148 D7 3.14147 0.00011 0.00172 -0.00936 -0.00766 3.13382 D8 -0.00056 -0.00002 -0.00014 0.00275 0.00260 0.00204 D9 0.00398 -0.00010 -0.00230 0.01461 0.01232 0.01630 D10 -3.13666 -0.00014 -0.00300 0.01912 0.01614 -3.12052 D11 3.13834 0.00005 0.00004 0.00043 0.00047 3.13882 D12 -0.00230 0.00001 -0.00065 0.00494 0.00428 0.00199 D13 0.00399 -0.00011 -0.00164 0.01592 0.01429 0.01828 D14 3.13904 -0.00009 -0.00311 0.01873 0.01562 -3.12853 D15 -3.13855 -0.00007 -0.00095 0.01144 0.01050 -3.12805 D16 -0.00350 -0.00005 -0.00242 0.01425 0.01183 0.00833 D17 -0.01154 0.00029 0.00566 -0.04132 -0.03569 -0.04722 D18 3.12282 0.00008 0.00156 -0.03942 -0.03787 3.08495 D19 3.13668 0.00027 0.00714 -0.04416 -0.03703 3.09965 D20 -0.01215 0.00006 0.00304 -0.04226 -0.03922 -0.05137 D21 0.01148 -0.00028 -0.00591 0.03745 0.03151 0.04299 D22 -3.12967 -0.00015 -0.00406 0.02536 0.02126 -3.10841 D23 -3.12326 -0.00008 -0.00203 0.03577 0.03374 -3.08952 D24 0.01877 0.00005 -0.00018 0.02368 0.02349 0.04226 D25 0.31412 0.00011 0.00333 0.09816 0.10146 0.41558 D26 2.44184 0.00033 0.00858 0.07016 0.07876 2.52061 D27 -1.87778 0.00052 0.00745 0.09108 0.09855 -1.77923 D28 -2.83474 -0.00010 -0.00079 0.10000 0.09917 -2.73558 D29 -0.70702 0.00012 0.00446 0.07199 0.07647 -0.63055 D30 1.25654 0.00031 0.00334 0.09291 0.09626 1.35279 D31 2.57501 0.00087 0.03389 0.15918 0.19351 2.76852 D32 0.54495 0.00070 0.03059 0.18841 0.21891 0.76385 D33 -1.62260 0.00130 0.03793 0.14693 0.18460 -1.43800 D34 0.44709 0.00039 0.02782 0.18860 0.21681 0.66390 D35 -1.58297 0.00023 0.02452 0.21783 0.24221 -1.34076 D36 2.53266 0.00083 0.03186 0.17635 0.20791 2.74057 D37 -1.52981 -0.00023 0.02603 0.18859 0.21502 -1.31480 D38 2.72331 -0.00040 0.02272 0.21782 0.24042 2.96372 D39 0.55575 0.00020 0.03006 0.17634 0.20611 0.76187 D40 -1.51873 0.00069 -0.00889 0.21515 0.20661 -1.31211 D41 1.57680 -0.00066 -0.02567 0.19408 0.16877 1.74557 D42 0.51211 0.00133 -0.00523 0.20394 0.19844 0.71055 D43 -2.67554 -0.00002 -0.02200 0.18287 0.16060 -2.51495 D44 2.66485 0.00048 -0.00299 0.17332 0.17024 2.83509 D45 -0.52281 -0.00087 -0.01977 0.15225 0.13240 -0.39041 Item Value Threshold Converged? Maximum Force 0.002452 0.000450 NO RMS Force 0.000549 0.000300 NO Maximum Displacement 0.768519 0.001800 NO RMS Displacement 0.185696 0.001200 NO Predicted change in Energy=-9.791615D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.008225 -0.121750 0.030171 2 6 0 0.037862 0.089965 1.405178 3 6 0 1.270726 0.225173 2.028886 4 6 0 2.445701 0.169221 1.284930 5 6 0 2.415851 -0.001096 -0.099536 6 6 0 1.167667 -0.171921 -0.709466 7 1 0 1.116890 -0.337552 -1.780751 8 6 0 3.669857 0.004158 -0.957938 9 6 0 5.023258 -0.362823 -0.250762 10 1 0 5.686272 -0.678081 -1.060288 11 1 0 4.837429 -1.230077 0.392348 12 1 0 3.515762 -0.721255 -1.762154 13 1 0 3.390785 0.265044 1.796702 14 1 0 1.324705 0.370934 3.101578 15 1 0 -0.877332 0.130800 1.983742 16 1 0 -0.962705 -0.249928 -0.467173 17 1 0 3.773616 0.970953 -1.464727 18 5 0 5.635261 0.872022 0.491996 19 1 0 6.162835 1.736341 -0.139776 20 1 0 5.531638 1.041655 1.664709 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391974 0.000000 3 C 2.398110 1.388253 0.000000 4 C 2.771432 2.412142 1.391822 0.000000 5 C 2.430540 2.815544 2.427486 1.395221 0.000000 6 C 1.390073 2.411797 2.768913 2.393191 1.399700 7 H 2.142871 3.390755 3.854045 3.379491 2.151044 8 C 3.810577 4.333944 3.837421 2.560520 1.519675 9 C 5.045083 5.272697 4.429902 3.047166 2.636719 10 H 5.824594 6.210712 5.464056 4.088920 3.475198 11 H 4.983967 5.079782 4.185377 2.911203 2.759780 12 H 3.998790 4.773453 4.506429 3.350029 2.119607 13 H 3.850131 3.380242 2.133108 1.079016 2.148730 14 H 3.384225 2.147715 1.083894 2.144186 3.402372 15 H 2.153037 1.083506 2.150604 3.395934 3.899038 16 H 1.083888 2.149968 3.382935 3.855228 3.407597 17 H 4.210824 4.792531 4.361878 3.157015 2.156885 18 B 5.748896 5.725067 4.672217 3.360947 3.387750 19 H 6.446965 6.527842 5.560526 4.278169 4.130398 20 H 5.891969 5.581634 4.353692 3.229300 3.729345 6 7 8 9 10 6 C 0.000000 7 H 1.085202 0.000000 8 C 2.520654 2.703965 0.000000 9 C 3.887472 4.195381 1.570500 0.000000 10 H 4.560380 4.638349 2.131163 1.092844 0.000000 11 H 3.975028 4.400157 2.170216 1.095560 1.770702 12 H 2.631249 2.429436 1.093952 2.164561 2.281577 13 H 3.378471 4.281576 2.781005 2.692823 3.784328 14 H 3.852714 4.937841 4.702546 5.045382 6.119218 15 H 3.395148 4.285754 5.417236 6.328795 7.280199 16 H 2.145525 2.461277 4.665409 5.990938 6.689095 17 H 2.944070 2.978296 1.096492 2.194147 2.557565 18 B 4.742650 5.200397 2.591971 1.565592 2.194312 19 H 5.377519 5.696963 3.144008 2.391117 2.627525 20 H 5.114070 5.767444 3.379483 2.428999 3.225990 11 12 13 14 15 11 H 0.000000 12 H 2.578291 0.000000 13 H 2.510055 3.695113 0.000000 14 H 4.716184 5.445135 2.445936 0.000000 15 H 6.086298 5.835838 4.274322 2.481167 0.000000 16 H 5.944833 4.685701 4.933883 4.284121 2.481778 17 H 3.070010 1.737389 3.358837 5.216160 5.850565 18 B 2.250619 3.480230 2.666150 5.063784 6.722246 19 H 3.292338 3.959657 3.687671 5.981489 7.526689 20 H 2.694734 4.349137 2.281183 4.495859 6.481229 16 17 18 19 20 16 H 0.000000 17 H 4.991834 0.000000 18 B 6.761061 2.702643 0.000000 19 H 7.404443 2.837196 1.193531 0.000000 20 H 6.956263 3.590127 1.189440 2.034002 0.000000 Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.368742 -0.793685 0.087220 2 6 0 2.591691 0.578339 0.013499 3 6 0 1.505368 1.436758 -0.087825 4 6 0 0.208177 0.932378 -0.095816 5 6 0 -0.034479 -0.436794 0.018776 6 6 0 1.071260 -1.292515 0.083922 7 1 0 0.912136 -2.364416 0.141996 8 6 0 -1.434934 -1.022918 0.086578 9 6 0 -2.599123 -0.169434 -0.532050 10 1 0 -3.396742 -0.888393 -0.735047 11 1 0 -2.247344 0.226311 -1.491159 12 1 0 -1.413174 -1.978154 -0.446133 13 1 0 -0.617410 1.621002 -0.187884 14 1 0 1.662562 2.506351 -0.165850 15 1 0 3.602023 0.969745 0.017225 16 1 0 3.207932 -1.477177 0.145644 17 1 0 -1.683478 -1.282083 1.122605 18 5 0 -3.104790 0.922052 0.469967 19 1 0 -3.788466 0.600745 1.394015 20 1 0 -2.774310 2.063029 0.408937 --------------------------------------------------------------------- Rotational constants (GHZ): 3.7997007 1.0413604 0.8526291 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 327 symmetry adapted cartesian basis functions of A symmetry. There are 309 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 392.7937380925 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+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= 1.74D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395864/Gau-62911.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999454 0.032303 -0.003271 -0.006051 Ang= 3.79 deg. 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) = -336.398752845 A.U. after 12 cycles NFock= 12 Conv=0.72D-08 -V/T= 2.0048 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000317957 -0.000019284 -0.000453122 2 6 -0.000352387 -0.001001917 -0.000249258 3 6 -0.000326008 -0.000487563 0.000870503 4 6 -0.001130195 0.001421677 -0.001369749 5 6 0.002124618 0.000516357 0.000693767 6 6 0.000298785 0.001552704 -0.000262725 7 1 0.000039644 0.000214254 -0.000042171 8 6 0.000511063 -0.004026899 -0.001240989 9 6 -0.005151828 0.000820818 0.001547494 10 1 0.002688063 -0.000426491 0.000460148 11 1 0.001744644 0.001177931 -0.000435302 12 1 0.000177352 0.000483834 -0.000188139 13 1 0.002273477 0.000771355 0.001011345 14 1 -0.000091445 -0.000036521 0.000017802 15 1 0.000026826 0.000133842 -0.000059745 16 1 0.000090089 -0.000018079 -0.000146791 17 1 -0.001269521 0.000620014 0.001359677 18 5 -0.004386937 -0.000099680 -0.002745411 19 1 0.000579423 -0.000110494 -0.000882916 20 1 0.001836381 -0.001485857 0.002115584 ------------------------------------------------------------------- Cartesian Forces: Max 0.005151828 RMS 0.001440434 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002825627 RMS 0.000931936 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 4 5 DE= -8.25D-04 DEPred=-9.79D-04 R= 8.43D-01 TightC=F SS= 1.41D+00 RLast= 8.21D-01 DXNew= 4.2426D-01 2.4629D+00 Trust test= 8.43D-01 RLast= 8.21D-01 DXMaxT set to 4.24D-01 ITU= 1 -1 1 1 0 Eigenvalues --- 0.00030 0.00411 0.00682 0.01465 0.02140 Eigenvalues --- 0.02160 0.02181 0.02198 0.02207 0.02212 Eigenvalues --- 0.02225 0.02383 0.02881 0.03572 0.04504 Eigenvalues --- 0.05232 0.05540 0.09342 0.10240 0.12629 Eigenvalues --- 0.13408 0.14789 0.15997 0.15999 0.16000 Eigenvalues --- 0.16000 0.16013 0.16176 0.16562 0.21907 Eigenvalues --- 0.22007 0.22043 0.23490 0.25036 0.25095 Eigenvalues --- 0.25719 0.26754 0.28366 0.31146 0.33711 Eigenvalues --- 0.34522 0.34636 0.34936 0.35350 0.35532 Eigenvalues --- 0.35534 0.35582 0.36583 0.42532 0.43021 Eigenvalues --- 0.46219 0.46798 0.47042 0.47464 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 1 RFO step: Lambda=-1.26870918D-03. RFO-DIIS uses 4 points instead of 5 DidBck=F Rises=F RFO-DIIS coefs: 1.92785 0.62200 0.00000 0.45015 -2.00000 Iteration 1 RMS(Cart)= 0.22490279 RMS(Int)= 0.09538582 Iteration 2 RMS(Cart)= 0.14482741 RMS(Int)= 0.02487201 Iteration 3 RMS(Cart)= 0.03220217 RMS(Int)= 0.00200662 Iteration 4 RMS(Cart)= 0.00163224 RMS(Int)= 0.00135991 Iteration 5 RMS(Cart)= 0.00000563 RMS(Int)= 0.00135990 Iteration 6 RMS(Cart)= 0.00000001 RMS(Int)= 0.00135990 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63045 0.00012 -0.00048 -0.00020 -0.00058 2.62987 R2 2.62686 -0.00080 0.00404 -0.00175 0.00230 2.62916 R3 2.04825 -0.00001 0.00008 0.00001 0.00009 2.04834 R4 2.62342 0.00078 -0.00142 0.00231 0.00098 2.62440 R5 2.04753 -0.00005 0.00014 -0.00010 0.00004 2.04756 R6 2.63016 0.00102 -0.00510 0.00269 -0.00243 2.62773 R7 2.04826 0.00001 0.00006 0.00006 0.00012 2.04838 R8 2.63659 0.00019 0.00219 0.00160 0.00369 2.64027 R9 2.03904 0.00254 -0.00785 0.00690 -0.00095 2.03810 R10 2.64505 -0.00074 0.00062 -0.00227 -0.00174 2.64331 R11 2.87177 -0.00270 0.00207 -0.00923 -0.00717 2.86460 R12 2.05074 0.00001 -0.00039 -0.00007 -0.00046 2.05027 R13 2.96781 -0.00226 0.00468 -0.00710 -0.00242 2.96539 R14 2.06727 -0.00021 0.00303 -0.00000 0.00303 2.07030 R15 2.07207 -0.00020 -0.00699 -0.00313 -0.01012 2.06195 R16 2.06517 0.00141 0.00253 0.00486 0.00739 2.07256 R17 2.07031 -0.00148 0.00888 -0.00260 0.00629 2.07660 R18 2.95854 -0.00283 0.02038 -0.00717 0.01321 2.97175 R19 2.25545 0.00064 -0.00179 0.00247 0.00068 2.25612 R20 2.24772 0.00171 -0.00878 0.00579 -0.00299 2.24473 A1 2.09796 -0.00009 0.00309 -0.00068 0.00221 2.10016 A2 2.09486 0.00022 -0.00282 0.00153 -0.00119 2.09367 A3 2.09037 -0.00013 -0.00025 -0.00087 -0.00102 2.08934 A4 2.08061 0.00020 -0.00109 0.00117 -0.00012 2.08050 A5 2.10045 -0.00011 0.00007 -0.00093 -0.00086 2.09958 A6 2.10197 -0.00008 0.00086 0.00002 0.00088 2.10285 A7 2.10093 -0.00027 -0.00194 0.00001 -0.00220 2.09873 A8 2.09665 0.00004 0.00211 -0.00057 0.00166 2.09832 A9 2.08560 0.00023 -0.00018 0.00057 0.00051 2.08611 A10 2.11443 -0.00080 0.00577 -0.00304 0.00221 2.11663 A11 2.07410 0.00055 -0.00315 0.00342 0.00043 2.07453 A12 2.09465 0.00025 -0.00265 -0.00026 -0.00274 2.09191 A13 2.05599 0.00080 -0.00368 0.00338 -0.00083 2.05515 A14 2.14412 0.00131 -0.02388 0.00530 -0.01833 2.12579 A15 2.08304 -0.00212 0.02746 -0.00870 0.01901 2.10205 A16 2.11541 0.00019 -0.00313 0.00089 -0.00269 2.11272 A17 2.08425 -0.00004 0.00040 -0.00013 0.00042 2.08467 A18 2.08349 -0.00015 0.00273 -0.00063 0.00224 2.08572 A19 2.04424 -0.00080 -0.01114 -0.00408 -0.01544 2.02880 A20 1.87206 0.00106 -0.01231 0.00792 -0.00496 1.86710 A21 1.92006 -0.00150 0.04124 -0.01394 0.02719 1.94725 A22 1.87283 0.00036 -0.01470 0.01222 -0.00290 1.86993 A23 1.90986 0.00096 -0.01547 -0.00794 -0.02323 1.88662 A24 1.83198 0.00008 0.01449 0.00862 0.02289 1.85488 A25 1.83038 0.00151 -0.05969 -0.00125 -0.05643 1.77395 A26 1.87877 0.00204 -0.03412 0.01526 -0.02436 1.85441 A27 1.94571 -0.00137 0.14362 0.02821 0.17131 2.11702 A28 1.88534 -0.00063 0.00573 -0.00478 -0.00420 1.88114 A29 1.91963 -0.00078 -0.04248 -0.03176 -0.06983 1.84981 A30 1.99565 -0.00054 -0.01721 -0.00544 -0.02882 1.96682 A31 2.08615 -0.00064 -0.00724 -0.00915 -0.01799 2.06816 A32 2.14860 -0.00013 0.02973 0.00969 0.03781 2.18641 A33 2.04555 0.00091 -0.01856 0.00300 -0.01716 2.02838 D1 -0.02048 0.00043 -0.03065 0.01930 -0.01137 -0.03186 D2 3.14017 0.00002 -0.00921 0.00304 -0.00616 3.13402 D3 3.11918 0.00030 -0.02412 0.00901 -0.01517 3.10401 D4 -0.00335 -0.00011 -0.00267 -0.00726 -0.00995 -0.01330 D5 -0.00970 0.00014 -0.00723 0.00074 -0.00656 -0.01626 D6 -3.14148 -0.00022 0.01220 -0.01507 -0.00294 3.13876 D7 3.13382 0.00027 -0.01374 0.01101 -0.00277 3.13105 D8 0.00204 -0.00009 0.00570 -0.00481 0.00084 0.00288 D9 0.01630 -0.00030 0.02014 -0.00860 0.01158 0.02788 D10 -3.12052 -0.00036 0.02704 -0.01144 0.01565 -3.10487 D11 3.13882 0.00011 -0.00132 0.00767 0.00633 -3.13804 D12 0.00199 0.00005 0.00558 0.00483 0.01041 0.01240 D13 0.01828 -0.00044 0.02870 -0.02264 0.00611 0.02439 D14 -3.12853 -0.00006 0.02299 0.00438 0.02742 -3.10111 D15 -3.12805 -0.00038 0.02184 -0.01981 0.00206 -3.12599 D16 0.00833 0.00000 0.01614 0.00721 0.02338 0.03170 D17 -0.04722 0.00097 -0.06500 0.04167 -0.02345 -0.07067 D18 3.08495 0.00074 -0.07415 0.03931 -0.03474 3.05021 D19 3.09965 0.00059 -0.05923 0.01432 -0.04497 3.05467 D20 -0.05137 0.00035 -0.06837 0.01197 -0.05627 -0.10764 D21 0.04299 -0.00080 0.05441 -0.03073 0.02352 0.06651 D22 -3.10841 -0.00045 0.03499 -0.01492 0.01989 -3.08852 D23 -3.08952 -0.00060 0.06331 -0.02854 0.03486 -3.05466 D24 0.04226 -0.00024 0.04390 -0.01273 0.03123 0.07350 D25 0.41558 -0.00033 0.19086 -0.02229 0.16840 0.58398 D26 2.52061 0.00043 0.15373 -0.00287 0.15089 2.67150 D27 -1.77923 0.00034 0.18450 0.00454 0.18926 -1.58997 D28 -2.73558 -0.00055 0.18154 -0.02461 0.15670 -2.57888 D29 -0.63055 0.00021 0.14441 -0.00520 0.13919 -0.49136 D30 1.35279 0.00012 0.17517 0.00221 0.17756 1.53036 D31 2.76852 0.00172 0.35544 0.06028 0.41753 -3.09714 D32 0.76385 0.00083 0.39677 0.05959 0.45639 1.22024 D33 -1.43800 0.00098 0.34867 0.03630 0.38325 -1.05475 D34 0.66390 0.00060 0.39135 0.04312 0.43616 1.10007 D35 -1.34076 -0.00030 0.43269 0.04243 0.47502 -0.86574 D36 2.74057 -0.00015 0.38459 0.01915 0.40188 -3.14074 D37 -1.31480 -0.00015 0.38990 0.03061 0.42234 -0.89246 D38 2.96372 -0.00105 0.43124 0.02992 0.46120 -2.85826 D39 0.76187 -0.00089 0.38314 0.00663 0.38806 1.14993 D40 -1.31211 -0.00008 0.25608 0.13642 0.39443 -0.91768 D41 1.74557 0.00185 0.31255 0.18782 0.50228 2.24785 D42 0.71055 0.00048 0.24583 0.13217 0.37576 1.08631 D43 -2.51495 0.00241 0.30229 0.18357 0.48361 -2.03134 D44 2.83509 -0.00131 0.20626 0.09805 0.30465 3.13973 D45 -0.39041 0.00062 0.26273 0.14946 0.41249 0.02208 Item Value Threshold Converged? Maximum Force 0.002826 0.000450 NO RMS Force 0.000932 0.000300 NO Maximum Displacement 1.586136 0.001800 NO RMS Displacement 0.359427 0.001200 NO Predicted change in Energy=-1.555595D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.007781 -0.275296 0.096818 2 6 0 0.076790 0.190464 1.406416 3 6 0 1.313295 0.527096 1.941601 4 6 0 2.462542 0.430605 1.164739 5 6 0 2.403263 0.024492 -0.170794 6 6 0 1.159598 -0.365793 -0.678304 7 1 0 1.089582 -0.733383 -1.696690 8 6 0 3.629842 0.026595 -1.061523 9 6 0 4.996128 -0.298824 -0.361660 10 1 0 5.702746 -0.186909 -1.192943 11 1 0 4.958602 -1.364006 -0.094208 12 1 0 3.469532 -0.739105 -1.828491 13 1 0 3.415495 0.661386 1.613975 14 1 0 1.390388 0.859156 2.970561 15 1 0 -0.821577 0.267350 2.007291 16 1 0 -0.946270 -0.574589 -0.321668 17 1 0 3.738221 0.973525 -1.592702 18 5 0 5.551789 0.599876 0.803069 19 1 0 5.638694 1.776835 0.622551 20 1 0 5.921409 0.202308 1.859634 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391669 0.000000 3 C 2.398213 1.388772 0.000000 4 C 2.768503 2.409956 1.390537 0.000000 5 C 2.428956 2.815602 2.429579 1.397173 0.000000 6 C 1.391290 2.414116 2.772143 2.393475 1.398782 7 H 2.144017 3.392420 3.856944 3.380483 2.151393 8 C 3.814738 4.329175 3.825656 2.545988 1.515882 9 C 5.009428 5.250274 4.421585 3.046477 2.619907 10 H 5.839857 6.208902 5.440813 4.054493 3.460646 11 H 5.072712 5.338570 4.583563 3.322031 2.909218 12 H 3.988190 4.779061 4.523960 3.367741 2.113757 13 H 3.845993 3.378135 2.131810 1.078514 2.148407 14 H 3.384817 2.149241 1.083958 2.143400 3.404510 15 H 2.152256 1.083525 2.151618 3.394405 3.899055 16 H 1.083937 2.149008 3.382563 3.852249 3.406028 17 H 4.281381 4.797288 4.309392 3.086357 2.169009 18 B 5.656920 5.523337 4.389349 3.114949 3.345548 19 H 6.016214 5.836591 4.691568 3.492026 3.764056 20 H 6.189235 5.862177 4.620273 3.535359 4.065909 6 7 8 9 10 6 C 0.000000 7 H 1.084959 0.000000 8 C 2.530401 2.726523 0.000000 9 C 3.850157 4.151175 1.569217 0.000000 10 H 4.575702 4.672652 2.088010 1.096752 0.000000 11 H 3.971149 4.234967 2.152922 1.098887 1.773846 12 H 2.607314 2.383603 1.095553 2.162392 2.386648 13 H 3.376198 4.279692 2.758114 2.706204 3.718859 14 H 3.855902 4.940638 4.686791 5.044401 6.084854 15 H 3.396814 4.286429 5.412090 6.306994 7.281115 16 H 2.146035 2.461827 4.674356 5.948928 6.717055 17 H 3.046177 3.152719 1.091134 2.171789 2.316414 18 B 4.734799 5.285610 2.738473 1.572583 2.150787 19 H 5.132775 5.689859 3.151972 2.385356 2.675147 20 H 5.425746 6.072028 3.716896 2.457932 3.085050 11 12 13 14 15 11 H 0.000000 12 H 2.369720 0.000000 13 H 3.066151 3.716836 0.000000 14 H 5.202635 5.468837 2.445505 0.000000 15 H 6.363025 5.842927 4.273493 2.484132 0.000000 16 H 5.961747 4.668713 4.929436 4.284200 2.479610 17 H 3.032963 1.749541 3.237957 5.133105 5.852383 18 B 2.239154 3.613001 2.285849 4.699202 6.494653 19 H 3.292590 4.128296 2.677641 4.939978 6.777252 20 H 2.682879 4.527719 2.559435 4.711237 6.744916 16 17 18 19 20 16 H 0.000000 17 H 5.094766 0.000000 18 B 6.698445 3.027930 0.000000 19 H 7.055671 3.027284 1.193889 0.000000 20 H 7.247528 4.156888 1.187859 2.022236 0.000000 Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.378170 -0.739741 -0.074096 2 6 0 2.544206 0.641572 -0.040209 3 6 0 1.421891 1.457870 0.012292 4 6 0 0.150183 0.897811 0.064113 5 6 0 -0.031764 -0.487143 0.093934 6 6 0 1.104113 -1.295840 -0.017339 7 1 0 0.991191 -2.374486 -0.047456 8 6 0 -1.403225 -1.109052 0.267782 9 6 0 -2.605513 -0.326862 -0.368711 10 1 0 -3.458005 -0.946905 -0.065942 11 1 0 -2.491827 -0.421287 -1.457615 12 1 0 -1.370375 -2.094634 -0.209486 13 1 0 -0.707153 1.552153 0.066117 14 1 0 1.530737 2.536324 0.004891 15 1 0 3.537065 1.073863 -0.077370 16 1 0 3.244066 -1.387291 -0.150405 17 1 0 -1.632955 -1.286138 1.319657 18 5 0 -2.955356 1.139235 0.079825 19 1 0 -3.104037 1.358599 1.243932 20 1 0 -3.110293 2.061935 -0.652042 --------------------------------------------------------------------- Rotational constants (GHZ): 3.6155417 1.0890211 0.8619875 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 327 symmetry adapted cartesian basis functions of A symmetry. There are 309 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 393.3607243667 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+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= 1.58D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395864/Gau-62911.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999467 0.031571 -0.006355 -0.005386 Ang= 3.74 deg. 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) = -336.398487958 A.U. after 14 cycles NFock= 14 Conv=0.49D-08 -V/T= 2.0048 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000068656 -0.000503480 -0.000131439 2 6 -0.000515300 -0.001378873 -0.001218003 3 6 0.001506427 0.000317372 0.002221068 4 6 -0.005758364 -0.001573810 -0.005287454 5 6 0.002884258 0.002121231 0.002834290 6 6 0.000106250 0.002418410 -0.000004189 7 1 0.000180706 0.000722621 -0.000241565 8 6 0.004870109 -0.006236629 0.006196832 9 6 -0.009572740 -0.008113213 0.001829918 10 1 0.007367139 -0.002157109 0.001737659 11 1 0.004022583 0.002797708 -0.000229440 12 1 0.001756276 0.002529779 -0.001052398 13 1 0.004183128 0.003142591 0.002763672 14 1 -0.000292606 -0.000089469 -0.000012927 15 1 0.000257732 -0.000032807 0.000106160 16 1 0.000073974 0.000102333 -0.000148404 17 1 -0.004002653 0.003982761 0.001009323 18 5 -0.008290673 0.005458817 -0.009814109 19 1 0.000038698 0.001364619 -0.000571288 20 1 0.001116397 -0.004872855 0.000012295 ------------------------------------------------------------------- Cartesian Forces: Max 0.009814109 RMS 0.003537251 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015438497 RMS 0.002831245 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 -- RFO/linear search Update second derivatives using D2CorX and points 6 5 DE= 2.65D-04 DEPred=-1.56D-03 R=-1.70D-01 Trust test=-1.70D-01 RLast= 1.71D+00 DXMaxT set to 2.12D-01 ITU= -1 1 -1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00166 0.00410 0.00672 0.01458 0.02156 Eigenvalues --- 0.02159 0.02181 0.02199 0.02206 0.02213 Eigenvalues --- 0.02226 0.02269 0.02811 0.03388 0.03925 Eigenvalues --- 0.05287 0.05374 0.09774 0.10871 0.13217 Eigenvalues --- 0.13705 0.15910 0.15995 0.15999 0.16000 Eigenvalues --- 0.16000 0.16054 0.16451 0.19007 0.21889 Eigenvalues --- 0.22015 0.22118 0.23542 0.25033 0.25100 Eigenvalues --- 0.26081 0.26744 0.28575 0.30685 0.33827 Eigenvalues --- 0.34529 0.34641 0.34898 0.35350 0.35532 Eigenvalues --- 0.35534 0.35582 0.36198 0.42496 0.42745 Eigenvalues --- 0.46213 0.46803 0.47051 0.47463 RFO step: Lambda=-2.31187983D-03 EMin= 1.65681295D-03 Quartic linear search produced a step of -0.44587. Iteration 1 RMS(Cart)= 0.11596757 RMS(Int)= 0.00711032 Iteration 2 RMS(Cart)= 0.00887384 RMS(Int)= 0.00040697 Iteration 3 RMS(Cart)= 0.00005045 RMS(Int)= 0.00040484 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00040484 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62987 -0.00044 0.00026 0.00002 0.00035 2.63022 R2 2.62916 -0.00085 -0.00103 -0.00169 -0.00271 2.62645 R3 2.04834 -0.00004 -0.00004 -0.00005 -0.00009 2.04825 R4 2.62440 0.00113 -0.00044 0.00204 0.00167 2.62606 R5 2.04756 -0.00016 -0.00002 -0.00026 -0.00027 2.04729 R6 2.62773 0.00029 0.00108 0.00136 0.00243 2.63017 R7 2.04838 -0.00006 -0.00005 -0.00006 -0.00011 2.04827 R8 2.64027 -0.00086 -0.00164 -0.00104 -0.00276 2.63751 R9 2.03810 0.00552 0.00042 0.01065 0.01107 2.04917 R10 2.64331 -0.00106 0.00077 -0.00202 -0.00131 2.64201 R11 2.86460 -0.00167 0.00320 -0.00843 -0.00523 2.85937 R12 2.05027 -0.00003 0.00021 -0.00001 0.00019 2.05047 R13 2.96539 -0.00662 0.00108 -0.01425 -0.01317 2.95222 R14 2.07030 -0.00129 -0.00135 -0.00166 -0.00301 2.06729 R15 2.06195 0.00257 0.00451 0.00217 0.00668 2.06862 R16 2.07256 0.00321 -0.00329 0.00566 0.00237 2.07493 R17 2.07660 -0.00291 -0.00280 -0.00557 -0.00837 2.06822 R18 2.97175 -0.00909 -0.00589 -0.01887 -0.02476 2.94699 R19 2.25612 0.00143 -0.00030 0.00327 0.00297 2.25909 R20 2.24473 0.00199 0.00133 0.00739 0.00873 2.25346 A1 2.10016 -0.00043 -0.00098 -0.00099 -0.00209 2.09807 A2 2.09367 0.00036 0.00053 0.00142 0.00201 2.09568 A3 2.08934 0.00007 0.00046 -0.00044 0.00007 2.08942 A4 2.08050 0.00032 0.00005 0.00195 0.00187 2.08237 A5 2.09958 0.00006 0.00038 -0.00024 0.00012 2.09970 A6 2.10285 -0.00037 -0.00039 -0.00132 -0.00174 2.10111 A7 2.09873 -0.00085 0.00098 -0.00140 -0.00059 2.09814 A8 2.09832 0.00012 -0.00074 -0.00026 -0.00092 2.09739 A9 2.08611 0.00073 -0.00023 0.00169 0.00154 2.08765 A10 2.11663 0.00025 -0.00098 -0.00069 -0.00195 2.11469 A11 2.07453 -0.00128 -0.00019 -0.00101 -0.00102 2.07352 A12 2.09191 0.00102 0.00122 0.00161 0.00301 2.09491 A13 2.05515 0.00008 0.00037 0.00338 0.00338 2.05854 A14 2.12579 0.00291 0.00817 0.00242 0.01076 2.13655 A15 2.10205 -0.00299 -0.00848 -0.00610 -0.01441 2.08764 A16 2.11272 0.00073 0.00120 0.00082 0.00172 2.11444 A17 2.08467 -0.00005 -0.00019 0.00060 0.00050 2.08517 A18 2.08572 -0.00067 -0.00100 -0.00125 -0.00215 2.08357 A19 2.02880 -0.00153 0.00688 -0.01400 -0.00735 2.02145 A20 1.86710 0.00255 0.00221 0.02509 0.02738 1.89448 A21 1.94725 -0.00371 -0.01212 -0.03244 -0.04443 1.90282 A22 1.86993 -0.00013 0.00129 0.01594 0.01701 1.88695 A23 1.88662 0.00344 0.01036 0.00510 0.01488 1.90151 A24 1.85488 -0.00046 -0.01021 0.00417 -0.00590 1.84897 A25 1.77395 0.00930 0.02516 0.03590 0.05989 1.83384 A26 1.85441 0.00801 0.01086 0.02673 0.03737 1.89179 A27 2.11702 -0.01544 -0.07638 -0.02787 -0.10373 2.01329 A28 1.88114 -0.00352 0.00187 -0.01490 -0.01340 1.86774 A29 1.84981 -0.00105 0.03113 -0.01028 0.02191 1.87172 A30 1.96682 0.00356 0.01285 -0.00684 0.00781 1.97464 A31 2.06816 0.00269 0.00802 0.00349 0.01219 2.08035 A32 2.18641 -0.00621 -0.01686 -0.01635 -0.03253 2.15388 A33 2.02838 0.00350 0.00765 0.01219 0.02052 2.04891 D1 -0.03186 0.00060 0.00507 0.01860 0.02368 -0.00817 D2 3.13402 0.00006 0.00275 0.00062 0.00339 3.13740 D3 3.10401 0.00055 0.00676 0.01605 0.02277 3.12678 D4 -0.01330 0.00002 0.00444 -0.00193 0.00248 -0.01082 D5 -0.01626 0.00035 0.00292 0.01048 0.01335 -0.00291 D6 3.13876 -0.00011 0.00131 -0.00479 -0.00358 3.13519 D7 3.13105 0.00039 0.00124 0.01302 0.01424 -3.13790 D8 0.00288 -0.00006 -0.00038 -0.00225 -0.00268 0.00020 D9 0.02788 -0.00055 -0.00516 -0.01553 -0.02066 0.00722 D10 -3.10487 -0.00061 -0.00698 -0.01849 -0.02546 -3.13033 D11 -3.13804 -0.00001 -0.00282 0.00250 -0.00032 -3.13836 D12 0.01240 -0.00008 -0.00464 -0.00046 -0.00512 0.00728 D13 0.02439 -0.00045 -0.00272 -0.01680 -0.01953 0.00486 D14 -3.10111 -0.00044 -0.01223 -0.01081 -0.02309 -3.12421 D15 -3.12599 -0.00039 -0.00092 -0.01388 -0.01477 -3.14076 D16 0.03170 -0.00038 -0.01042 -0.00789 -0.01834 0.01336 D17 -0.07067 0.00137 0.01045 0.04465 0.05510 -0.01557 D18 3.05021 0.00107 0.01549 0.02798 0.04330 3.09350 D19 3.05467 0.00135 0.02005 0.03858 0.05867 3.11334 D20 -0.10764 0.00104 0.02509 0.02190 0.04687 -0.06077 D21 0.06651 -0.00130 -0.01049 -0.04139 -0.05191 0.01460 D22 -3.08852 -0.00084 -0.00887 -0.02610 -0.03498 -3.12350 D23 -3.05466 -0.00108 -0.01554 -0.02506 -0.04076 -3.09541 D24 0.07350 -0.00061 -0.01393 -0.00976 -0.02383 0.04967 D25 0.58398 0.00001 -0.07508 0.01606 -0.05879 0.52519 D26 2.67150 0.00076 -0.06728 0.04622 -0.02086 2.65064 D27 -1.58997 -0.00027 -0.08439 0.04874 -0.03608 -1.62605 D28 -2.57888 -0.00026 -0.06987 -0.00093 -0.07057 -2.64944 D29 -0.49136 0.00049 -0.06206 0.02922 -0.03264 -0.52400 D30 1.53036 -0.00054 -0.07917 0.03174 -0.04786 1.48250 D31 -3.09714 0.00294 -0.18616 0.09953 -0.08579 3.10025 D32 1.22024 0.00030 -0.20349 0.09224 -0.11200 1.10824 D33 -1.05475 0.00055 -0.17088 0.09946 -0.07118 -1.12593 D34 1.10007 0.00074 -0.19447 0.06442 -0.12926 0.97080 D35 -0.86574 -0.00190 -0.21180 0.05713 -0.15547 -1.02121 D36 -3.14074 -0.00164 -0.17919 0.06434 -0.11465 3.02780 D37 -0.89246 -0.00033 -0.18831 0.04920 -0.13855 -1.03100 D38 -2.85826 -0.00296 -0.20564 0.04192 -0.16475 -3.02301 D39 1.14993 -0.00271 -0.17302 0.04913 -0.12393 1.02600 D40 -0.91768 -0.00051 -0.17586 0.05105 -0.12500 -1.04268 D41 2.24785 0.00051 -0.22395 0.08528 -0.13885 2.10900 D42 1.08631 0.00165 -0.16754 0.07333 -0.09330 0.99301 D43 -2.03134 0.00267 -0.21563 0.10756 -0.10715 -2.13849 D44 3.13973 -0.00134 -0.13583 0.04516 -0.09140 3.04833 D45 0.02208 -0.00031 -0.18392 0.07939 -0.10525 -0.08317 Item Value Threshold Converged? Maximum Force 0.015438 0.000450 NO RMS Force 0.002831 0.000300 NO Maximum Displacement 0.478579 0.001800 NO RMS Displacement 0.116990 0.001200 NO Predicted change in Energy=-2.319041D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.020021 -0.216944 0.080467 2 6 0 0.100294 0.149542 1.420804 3 6 0 1.342114 0.437199 1.974226 4 6 0 2.490925 0.367122 1.191604 5 6 0 2.425451 0.015236 -0.157431 6 6 0 1.170591 -0.284086 -0.696313 7 1 0 1.094851 -0.576933 -1.738359 8 6 0 3.647605 -0.010667 -1.049160 9 6 0 4.999153 -0.347300 -0.341616 10 1 0 5.746689 -0.361143 -1.145741 11 1 0 4.936921 -1.365333 0.055337 12 1 0 3.485191 -0.748068 -1.840748 13 1 0 3.449803 0.580364 1.650894 14 1 0 1.421954 0.713872 3.019171 15 1 0 -0.796043 0.206128 2.026685 16 1 0 -0.940583 -0.457300 -0.360306 17 1 0 3.741704 0.956210 -1.553733 18 5 0 5.476956 0.694605 0.715795 19 1 0 5.676096 1.822780 0.374192 20 1 0 5.668156 0.426501 1.861903 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391855 0.000000 3 C 2.400448 1.389654 0.000000 4 C 2.771484 2.411429 1.391824 0.000000 5 C 2.428290 2.813400 2.428092 1.395711 0.000000 6 C 1.389858 2.411587 2.771542 2.394073 1.398091 7 H 2.143124 3.390755 3.856538 3.380081 2.149533 8 C 3.804993 4.325483 3.828412 2.549835 1.513114 9 C 4.998690 5.229894 4.399147 3.025289 2.605629 10 H 5.858251 6.223322 5.456357 4.073519 3.485548 11 H 5.049290 5.249029 4.455771 3.205527 2.873800 12 H 3.997570 4.785495 4.533394 3.380440 2.130549 13 H 3.855560 3.384931 2.137146 1.084373 2.153766 14 H 3.386416 2.149426 1.083898 2.145445 3.403807 15 H 2.152375 1.083380 2.151246 3.395208 3.896771 16 H 1.083887 2.150356 3.385390 3.855300 3.405088 17 H 4.230582 4.770582 4.298128 3.073817 2.137198 18 B 5.568905 5.450012 4.329761 3.041385 3.245882 19 H 6.019795 5.914786 4.823209 3.596167 3.757198 20 H 5.957261 5.592170 4.327514 3.247711 3.842134 6 7 8 9 10 6 C 0.000000 7 H 1.085061 0.000000 8 C 2.516914 2.704109 0.000000 9 C 3.845477 4.152974 1.562250 0.000000 10 H 4.598760 4.694396 2.130332 1.098007 0.000000 11 H 3.989901 4.312820 2.171950 1.094456 1.762586 12 H 2.623430 2.398645 1.093961 2.167970 2.397315 13 H 3.384000 4.286277 2.771053 2.689078 3.739423 14 H 3.855376 4.940371 4.693591 5.021686 6.099630 15 H 3.394507 4.285350 5.408681 6.284857 7.293382 16 H 2.144752 2.460962 4.661059 5.940784 6.733926 17 H 2.980625 3.064383 1.094669 2.179346 2.433484 18 B 4.636449 5.180977 2.637991 1.559480 2.157006 19 H 5.087675 5.586528 3.082570 2.383250 2.661710 20 H 5.222786 5.906258 3.570439 2.429368 3.110060 11 12 13 14 15 11 H 0.000000 12 H 2.466510 0.000000 13 H 2.922851 3.735980 0.000000 14 H 5.046028 5.478415 2.449934 0.000000 15 H 6.262793 5.847777 4.278840 2.482406 0.000000 16 H 5.961739 4.675867 4.939348 4.286500 2.481684 17 H 3.067118 1.747209 3.239769 5.133364 5.828650 18 B 2.229615 3.547442 2.235355 4.663578 6.427095 19 H 3.288177 4.039218 2.851306 5.130625 6.872618 20 H 2.647462 4.455848 2.233672 4.410451 6.470053 16 17 18 19 20 16 H 0.000000 17 H 5.034490 0.000000 18 B 6.608304 2.868849 0.000000 19 H 7.036952 2.865260 1.195461 0.000000 20 H 7.028139 3.957067 1.192477 2.040328 0.000000 Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.359068 -0.762696 -0.017781 2 6 0 2.538995 0.617128 -0.048957 3 6 0 1.425902 1.448903 -0.031315 4 6 0 0.145986 0.905087 0.025725 5 6 0 -0.050556 -0.475938 0.072077 6 6 0 1.078522 -1.299851 0.040286 7 1 0 0.951902 -2.377352 0.058048 8 6 0 -1.425286 -1.095869 0.195840 9 6 0 -2.598726 -0.280613 -0.435839 10 1 0 -3.491386 -0.902123 -0.285833 11 1 0 -2.431796 -0.215195 -1.515510 12 1 0 -1.405310 -2.083342 -0.274532 13 1 0 -0.706870 1.574779 0.021915 14 1 0 1.549508 2.525181 -0.065697 15 1 0 3.536625 1.037531 -0.090307 16 1 0 3.218026 -1.423199 -0.044944 17 1 0 -1.643620 -1.271343 1.254064 18 5 0 -2.882382 1.102994 0.225333 19 1 0 -3.175208 1.146753 1.383549 20 1 0 -2.833390 2.136433 -0.367632 --------------------------------------------------------------------- Rotational constants (GHZ): 3.6511813 1.1052820 0.8766227 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 327 symmetry adapted cartesian basis functions of A symmetry. There are 309 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 394.8557913460 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+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= 1.50D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Lowest energy guess from the checkpoint file: "/scratch/webmo-1704971/395864/Gau-62911.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999681 0.024434 -0.006329 -0.000875 Ang= 2.89 deg. B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999954 -0.008146 0.001215 0.004910 Ang= -1.10 deg. 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) = -336.400921167 A.U. after 12 cycles NFock= 12 Conv=0.38D-08 -V/T= 2.0047 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000036463 -0.000063587 -0.000019901 2 6 0.000089023 -0.000057914 -0.000544278 3 6 0.000504237 0.000730132 0.000902800 4 6 -0.002401583 -0.000599636 -0.002765588 5 6 0.000912373 0.000201125 0.000522232 6 6 -0.000486032 -0.000373663 0.000487874 7 1 0.000124153 0.000272031 0.000045222 8 6 0.004760323 -0.001655109 0.001081501 9 6 -0.006645737 -0.003024907 -0.000173855 10 1 0.002274905 0.000099712 0.000483163 11 1 0.000483976 0.000443063 0.000129274 12 1 -0.000369710 0.000810542 -0.000023599 13 1 0.000387413 0.000240816 0.001729551 14 1 -0.000153961 0.000012981 -0.000090210 15 1 0.000153285 -0.000305045 0.000207708 16 1 -0.000035088 0.000206032 0.000001812 17 1 0.000056841 0.001345344 0.000207230 18 5 -0.000777388 0.002905447 -0.001829734 19 1 -0.000928204 0.000345343 -0.000023709 20 1 0.002087637 -0.001532707 -0.000327492 ------------------------------------------------------------------- Cartesian Forces: Max 0.006645737 RMS 0.001469688 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003655936 RMS 0.000870512 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 Update second derivatives using D2CorX and points 6 5 7 DE= -2.17D-03 DEPred=-2.32D-03 R= 9.35D-01 TightC=F SS= 1.41D+00 RLast= 1.23D+00 DXNew= 3.5676D-01 3.6881D+00 Trust test= 9.35D-01 RLast= 1.23D+00 DXMaxT set to 3.57D-01 ITU= 1 -1 1 -1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00035 0.00468 0.00770 0.01465 0.02148 Eigenvalues --- 0.02171 0.02186 0.02200 0.02208 0.02213 Eigenvalues --- 0.02225 0.02509 0.02992 0.03870 0.04252 Eigenvalues --- 0.05342 0.05466 0.09612 0.09760 0.13172 Eigenvalues --- 0.13676 0.14939 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16144 0.16399 0.16782 0.21987 Eigenvalues --- 0.22057 0.22875 0.24258 0.25095 0.25127 Eigenvalues --- 0.25823 0.26855 0.28338 0.32286 0.33905 Eigenvalues --- 0.34514 0.34612 0.34903 0.35352 0.35532 Eigenvalues --- 0.35534 0.35582 0.36265 0.42601 0.43377 Eigenvalues --- 0.46217 0.46870 0.47045 0.47473 RFO step: Lambda=-1.70824864D-03 EMin= 3.47193646D-04 Quartic linear search produced a step of 0.47180. Iteration 1 RMS(Cart)= 0.15231907 RMS(Int)= 0.03513603 Iteration 2 RMS(Cart)= 0.04265401 RMS(Int)= 0.00290001 Iteration 3 RMS(Cart)= 0.00294564 RMS(Int)= 0.00042874 Iteration 4 RMS(Cart)= 0.00001156 RMS(Int)= 0.00042862 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00042862 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63022 -0.00041 -0.00011 -0.00080 -0.00091 2.62931 R2 2.62645 -0.00012 -0.00019 0.00006 -0.00013 2.62632 R3 2.04825 -0.00002 -0.00000 -0.00006 -0.00006 2.04819 R4 2.62606 -0.00023 0.00125 -0.00026 0.00099 2.62705 R5 2.04729 -0.00003 -0.00011 -0.00016 -0.00027 2.04702 R6 2.63017 -0.00002 0.00000 -0.00104 -0.00104 2.62913 R7 2.04827 -0.00010 0.00000 -0.00032 -0.00031 2.04796 R8 2.63751 -0.00020 0.00044 -0.00120 -0.00076 2.63675 R9 2.04917 0.00112 0.00478 0.00577 0.01055 2.05971 R10 2.64201 0.00040 -0.00143 0.00051 -0.00092 2.64109 R11 2.85937 0.00105 -0.00585 0.00156 -0.00429 2.85508 R12 2.05047 -0.00013 -0.00013 -0.00042 -0.00055 2.04992 R13 2.95222 -0.00366 -0.00736 -0.01776 -0.02511 2.92711 R14 2.06729 -0.00047 0.00001 -0.00179 -0.00178 2.06551 R15 2.06862 0.00110 -0.00163 0.00391 0.00228 2.07091 R16 2.07493 0.00119 0.00460 0.00540 0.01001 2.08494 R17 2.06822 -0.00039 -0.00098 -0.00195 -0.00293 2.06529 R18 2.94699 -0.00021 -0.00545 -0.00478 -0.01023 2.93676 R19 2.25909 0.00018 0.00172 0.00129 0.00301 2.26211 R20 2.25346 0.00036 0.00271 0.00243 0.00513 2.25859 A1 2.09807 -0.00010 0.00005 -0.00034 -0.00033 2.09774 A2 2.09568 -0.00001 0.00039 -0.00022 0.00019 2.09587 A3 2.08942 0.00010 -0.00045 0.00058 0.00015 2.08957 A4 2.08237 0.00000 0.00083 0.00036 0.00113 2.08349 A5 2.09970 0.00017 -0.00035 0.00124 0.00089 2.10059 A6 2.10111 -0.00017 -0.00040 -0.00161 -0.00201 2.09910 A7 2.09814 -0.00021 -0.00132 -0.00240 -0.00375 2.09439 A8 2.09739 -0.00004 0.00035 0.00015 0.00051 2.09790 A9 2.08765 0.00025 0.00097 0.00223 0.00321 2.09086 A10 2.11469 0.00081 0.00012 0.00491 0.00498 2.11967 A11 2.07352 -0.00181 -0.00028 -0.01262 -0.01291 2.06061 A12 2.09491 0.00100 0.00013 0.00774 0.00785 2.10276 A13 2.05854 -0.00113 0.00121 -0.00456 -0.00353 2.05501 A14 2.13655 0.00255 -0.00357 0.00507 0.00136 2.13791 A15 2.08764 -0.00142 0.00217 -0.00101 0.00102 2.08867 A16 2.11444 0.00063 -0.00046 0.00210 0.00160 2.11604 A17 2.08517 -0.00017 0.00043 0.00009 0.00053 2.08570 A18 2.08357 -0.00047 0.00004 -0.00218 -0.00213 2.08143 A19 2.02145 0.00278 -0.01075 0.00383 -0.00727 2.01418 A20 1.89448 -0.00128 0.01058 0.00343 0.01411 1.90860 A21 1.90282 -0.00087 -0.00813 -0.01204 -0.02063 1.88219 A22 1.88695 -0.00015 0.00666 0.00693 0.01364 1.90059 A23 1.90151 -0.00104 -0.00394 -0.00270 -0.00723 1.89428 A24 1.84897 0.00037 0.00802 0.00053 0.00871 1.85768 A25 1.83384 0.00094 0.00163 0.00691 0.00961 1.84345 A26 1.89179 0.00162 0.00614 0.02457 0.03003 1.92182 A27 2.01329 -0.00135 0.03188 -0.00072 0.03057 2.04386 A28 1.86774 -0.00036 -0.00830 -0.00845 -0.01792 1.84983 A29 1.87172 -0.00138 -0.02260 -0.02871 -0.05170 1.82003 A30 1.97464 0.00053 -0.00991 0.00446 -0.00773 1.96690 A31 2.08035 0.00045 -0.00274 0.00577 0.00204 2.08239 A32 2.15388 -0.00132 0.00249 -0.01385 -0.01236 2.14152 A33 2.04891 0.00086 0.00159 0.00799 0.00858 2.05749 D1 -0.00817 0.00013 0.00581 0.00389 0.00971 0.00154 D2 3.13740 0.00017 -0.00131 0.00470 0.00339 3.14079 D3 3.12678 0.00016 0.00359 0.00855 0.01216 3.13894 D4 -0.01082 0.00020 -0.00353 0.00936 0.00584 -0.00499 D5 -0.00291 -0.00002 0.00320 0.00384 0.00707 0.00416 D6 3.13519 0.00008 -0.00308 0.00879 0.00574 3.14092 D7 -3.13790 -0.00005 0.00541 -0.00080 0.00463 -3.13326 D8 0.00020 0.00005 -0.00087 0.00415 0.00330 0.00350 D9 0.00722 -0.00016 -0.00428 -0.00902 -0.01331 -0.00609 D10 -3.13033 -0.00004 -0.00462 -0.00305 -0.00769 -3.13801 D11 -3.13836 -0.00020 0.00284 -0.00983 -0.00699 3.13784 D12 0.00728 -0.00007 0.00250 -0.00386 -0.00136 0.00591 D13 0.00486 0.00009 -0.00633 0.00659 0.00027 0.00512 D14 -3.12421 0.00015 0.00204 0.00397 0.00599 -3.11822 D15 -3.14076 -0.00004 -0.00600 0.00065 -0.00534 3.13708 D16 0.01336 0.00002 0.00238 -0.00198 0.00038 0.01375 D17 -0.01557 0.00004 0.01494 0.00111 0.01604 0.00048 D18 3.09350 -0.00011 0.00404 -0.01653 -0.01243 3.08107 D19 3.11334 -0.00004 0.00646 0.00362 0.01003 3.12338 D20 -0.06077 -0.00018 -0.00444 -0.01402 -0.01844 -0.07921 D21 0.01460 -0.00007 -0.01339 -0.00633 -0.01971 -0.00511 D22 -3.12350 -0.00017 -0.00712 -0.01128 -0.01838 3.14130 D23 -3.09541 -0.00001 -0.00278 0.01068 0.00792 -3.08749 D24 0.04967 -0.00011 0.00349 0.00573 0.00925 0.05892 D25 0.52519 -0.00010 0.05172 0.05914 0.11104 0.63624 D26 2.65064 0.00064 0.06135 0.07354 0.13495 2.78559 D27 -1.62605 -0.00006 0.07227 0.06962 0.14167 -1.48438 D28 -2.64944 -0.00024 0.04064 0.04115 0.08196 -2.56749 D29 -0.52400 0.00051 0.05027 0.05555 0.10586 -0.41814 D30 1.48250 -0.00020 0.06119 0.05163 0.11258 1.59508 D31 3.10025 0.00058 0.15651 0.01455 0.17082 -3.01211 D32 1.10824 -0.00018 0.16248 0.00994 0.17293 1.28117 D33 -1.12593 -0.00124 0.14724 -0.01671 0.13003 -0.99590 D34 0.97080 0.00045 0.14479 0.00206 0.14670 1.11750 D35 -1.02121 -0.00031 0.15076 -0.00254 0.14880 -0.87241 D36 3.02780 -0.00137 0.13552 -0.02920 0.10591 3.13371 D37 -1.03100 0.00063 0.13390 -0.00083 0.13298 -0.89802 D38 -3.02301 -0.00014 0.13987 -0.00543 0.13508 -2.88793 D39 1.02600 -0.00119 0.12462 -0.03209 0.09219 1.11819 D40 -1.04268 0.00134 0.12712 0.18118 0.30853 -0.73415 D41 2.10900 0.00222 0.17147 0.19237 0.36403 2.47303 D42 0.99301 0.00078 0.13326 0.16971 0.30194 1.29494 D43 -2.13849 0.00166 0.17761 0.18090 0.35744 -1.78105 D44 3.04833 -0.00024 0.10061 0.14333 0.24480 -2.99005 D45 -0.08317 0.00063 0.14496 0.15452 0.30031 0.21714 Item Value Threshold Converged? Maximum Force 0.003656 0.000450 NO RMS Force 0.000871 0.000300 NO Maximum Displacement 0.735717 0.001800 NO RMS Displacement 0.167893 0.001200 NO Predicted change in Energy=-1.745373D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.038782 -0.276720 0.105597 2 6 0 0.113909 0.187624 1.415045 3 6 0 1.344917 0.575695 1.931386 4 6 0 2.487977 0.490932 1.142798 5 6 0 2.432630 0.026702 -0.171857 6 6 0 1.185491 -0.352552 -0.675951 7 1 0 1.114136 -0.716848 -1.695227 8 6 0 3.644443 -0.003387 -1.073665 9 6 0 4.982506 -0.355177 -0.377167 10 1 0 5.764415 -0.199141 -1.139760 11 1 0 5.009786 -1.419768 -0.131527 12 1 0 3.472387 -0.711739 -1.888112 13 1 0 3.439859 0.782500 1.586541 14 1 0 1.419357 0.936271 2.950660 15 1 0 -0.778308 0.248517 2.026309 16 1 0 -0.914650 -0.584605 -0.307821 17 1 0 3.742397 0.984638 -1.537515 18 5 0 5.420583 0.545737 0.810926 19 1 0 5.286772 1.732329 0.727047 20 1 0 5.950464 0.110774 1.789967 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391371 0.000000 3 C 2.401272 1.390175 0.000000 4 C 2.768327 2.408799 1.391274 0.000000 5 C 2.428900 2.814359 2.430667 1.395310 0.000000 6 C 1.389787 2.410879 2.772231 2.390770 1.397605 7 H 2.143144 3.390032 3.856974 3.376471 2.147545 8 C 3.803441 4.323752 3.827988 2.548425 1.510845 9 C 4.967859 5.216310 4.407720 3.041195 2.586475 10 H 5.860018 6.213278 5.437304 4.052322 3.476871 11 H 5.106238 5.380075 4.654970 3.410894 2.955611 12 H 3.994216 4.795735 4.557651 3.406155 2.138205 13 H 3.857780 3.383080 2.133183 1.089954 2.162800 14 H 3.386992 2.150065 1.083732 2.146775 3.406487 15 H 2.152358 1.083238 2.150381 3.392341 3.897597 16 H 1.083855 2.150009 3.386147 3.852136 3.405359 17 H 4.243537 4.745394 4.236558 3.000232 2.120885 18 B 5.489782 5.352942 4.226982 2.951833 3.187965 19 H 5.653660 5.442239 4.280941 3.089849 3.444317 20 H 6.159159 5.849089 4.631113 3.542903 4.028768 6 7 8 9 10 6 C 0.000000 7 H 1.084771 0.000000 8 C 2.515261 2.701448 0.000000 9 C 3.808754 4.102728 1.548961 0.000000 10 H 4.604911 4.711864 2.130016 1.103303 0.000000 11 H 4.007566 4.256212 2.181266 1.092903 1.753832 12 H 2.613091 2.366132 1.093018 2.165768 2.464990 13 H 3.389600 4.292672 2.781397 2.744124 3.714821 14 H 3.855913 4.940671 4.693523 5.043640 6.074556 15 H 3.394112 4.285219 5.406850 6.271214 7.282281 16 H 2.144752 2.461373 4.659363 5.902025 6.741707 17 H 3.011335 3.134914 1.095877 2.163188 2.376573 18 B 4.577524 5.140078 2.647242 1.554065 2.116185 19 H 4.809952 5.410801 2.992076 2.381081 2.728312 20 H 5.385201 6.018438 3.678471 2.418785 2.951942 11 12 13 14 15 11 H 0.000000 12 H 2.439363 0.000000 13 H 3.204125 3.782463 0.000000 14 H 5.286017 5.508592 2.442723 0.000000 15 H 6.398552 5.857747 4.274514 2.481363 0.000000 16 H 5.985610 4.664717 4.941593 4.286998 2.482105 17 H 3.060106 1.753145 3.145174 5.053966 5.803403 18 B 2.218148 3.558302 2.140304 4.554205 6.323902 19 H 3.278656 4.013043 2.247664 4.531563 6.377693 20 H 2.630508 4.510616 2.606863 4.749693 6.734330 16 17 18 19 20 16 H 0.000000 17 H 5.065842 0.000000 18 B 6.531802 2.919609 0.000000 19 H 6.700505 2.841193 1.197056 0.000000 20 H 7.212077 4.087950 1.195194 2.049324 0.000000 Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.341340 -0.768365 -0.097025 2 6 0 2.526379 0.610609 -0.086755 3 6 0 1.420696 1.446217 0.021914 4 6 0 0.143507 0.901833 0.111791 5 6 0 -0.061955 -0.478231 0.101847 6 6 0 1.061915 -1.302601 -0.001260 7 1 0 0.930517 -2.379340 -0.010993 8 6 0 -1.429642 -1.096446 0.274754 9 6 0 -2.598007 -0.318963 -0.380778 10 1 0 -3.518157 -0.826993 -0.045357 11 1 0 -2.566737 -0.438812 -1.466640 12 1 0 -1.418500 -2.116296 -0.118274 13 1 0 -0.702482 1.586304 0.173443 14 1 0 1.549101 2.522299 0.027908 15 1 0 3.522478 1.029837 -0.160503 16 1 0 3.195060 -1.430469 -0.183741 17 1 0 -1.626707 -1.180434 1.349490 18 5 0 -2.796455 1.159853 0.053780 19 1 0 -2.691941 1.449837 1.210469 20 1 0 -3.115750 2.020481 -0.711634 --------------------------------------------------------------------- Rotational constants (GHZ): 3.6088032 1.1263838 0.8863233 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 327 symmetry adapted cartesian basis functions of A symmetry. There are 309 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 395.7596617631 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+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= 1.40D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395864/Gau-62911.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999916 0.011992 -0.004140 0.002550 Ang= 1.48 deg. 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) = -336.401312840 A.U. after 12 cycles NFock= 12 Conv=0.50D-08 -V/T= 2.0047 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000454505 -0.000044001 0.000555772 2 6 -0.000537756 0.000819466 -0.000712086 3 6 0.000629138 -0.000712295 0.000097008 4 6 0.000348613 -0.002856206 0.000967800 5 6 -0.002386753 0.000344395 -0.000377389 6 6 -0.000141210 -0.000566519 0.000631685 7 1 0.000078500 0.000030455 -0.000034918 8 6 0.005289189 0.001102875 0.001993935 9 6 -0.004279120 -0.002026241 -0.001670479 10 1 0.002409316 -0.000817827 0.001268322 11 1 -0.000151327 -0.000655771 0.000047288 12 1 -0.001200075 0.000843683 -0.000196860 13 1 -0.002068014 0.000879481 -0.000402102 14 1 0.000025955 -0.000074868 -0.000090229 15 1 -0.000051421 -0.000141111 0.000127956 16 1 -0.000048190 0.000005659 0.000093013 17 1 0.000252063 0.000357007 -0.000607807 18 5 0.001107428 0.004340639 -0.000388738 19 1 0.001501710 -0.000572861 -0.000176171 20 1 -0.000323540 -0.000255963 -0.001126002 ------------------------------------------------------------------- Cartesian Forces: Max 0.005289189 RMS 0.001402558 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004158570 RMS 0.001205217 Search for a local minimum. Step number 8 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 7 8 DE= -3.92D-04 DEPred=-1.75D-03 R= 2.24D-01 Trust test= 2.24D-01 RLast= 9.29D-01 DXMaxT set to 3.57D-01 ITU= 0 1 -1 1 -1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00278 0.00439 0.00604 0.01520 0.02134 Eigenvalues --- 0.02184 0.02186 0.02201 0.02207 0.02224 Eigenvalues --- 0.02231 0.02531 0.03040 0.03340 0.04169 Eigenvalues --- 0.05293 0.05399 0.09066 0.09684 0.13534 Eigenvalues --- 0.13699 0.14450 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16136 0.16283 0.16846 0.21981 Eigenvalues --- 0.22071 0.22793 0.23689 0.25084 0.25147 Eigenvalues --- 0.25285 0.25993 0.28178 0.32142 0.33696 Eigenvalues --- 0.34489 0.34568 0.34886 0.35351 0.35531 Eigenvalues --- 0.35534 0.35582 0.36518 0.42573 0.43370 Eigenvalues --- 0.46217 0.46853 0.47044 0.47479 RFO step: Lambda=-2.21301393D-03 EMin= 2.77841573D-03 Quartic linear search produced a step of -0.37200. Iteration 1 RMS(Cart)= 0.12900615 RMS(Int)= 0.00753887 Iteration 2 RMS(Cart)= 0.01269697 RMS(Int)= 0.00020508 Iteration 3 RMS(Cart)= 0.00012486 RMS(Int)= 0.00019466 Iteration 4 RMS(Cart)= 0.00000008 RMS(Int)= 0.00019466 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62931 -0.00082 0.00034 -0.00162 -0.00129 2.62802 R2 2.62632 0.00055 0.00005 -0.00035 -0.00030 2.62601 R3 2.04819 0.00001 0.00002 -0.00010 -0.00007 2.04811 R4 2.62705 -0.00004 -0.00037 -0.00018 -0.00054 2.62651 R5 2.04702 0.00011 0.00010 -0.00005 0.00005 2.04707 R6 2.62913 -0.00016 0.00039 -0.00018 0.00021 2.62934 R7 2.04796 -0.00011 0.00012 -0.00061 -0.00050 2.04746 R8 2.63675 0.00004 0.00028 -0.00221 -0.00192 2.63483 R9 2.05971 -0.00173 -0.00392 0.00676 0.00283 2.06255 R10 2.64109 0.00079 0.00034 0.00166 0.00200 2.64309 R11 2.85508 0.00416 0.00159 0.00765 0.00925 2.86433 R12 2.04992 0.00002 0.00020 -0.00042 -0.00021 2.04971 R13 2.92711 -0.00069 0.00934 -0.02431 -0.01497 2.91214 R14 2.06551 -0.00021 0.00066 -0.00331 -0.00265 2.06285 R15 2.07091 0.00060 -0.00085 0.00715 0.00630 2.07721 R16 2.08494 0.00072 -0.00372 0.00721 0.00349 2.08843 R17 2.06529 0.00065 0.00109 -0.00411 -0.00302 2.06227 R18 2.93676 0.00139 0.00381 -0.00627 -0.00247 2.93429 R19 2.26211 -0.00072 -0.00112 0.00009 -0.00103 2.26108 R20 2.25859 -0.00097 -0.00191 0.00424 0.00233 2.26092 A1 2.09774 -0.00012 0.00012 -0.00141 -0.00129 2.09646 A2 2.09587 -0.00005 -0.00007 0.00022 0.00015 2.09602 A3 2.08957 0.00017 -0.00006 0.00120 0.00114 2.09071 A4 2.08349 -0.00042 -0.00042 -0.00039 -0.00080 2.08270 A5 2.10059 0.00023 -0.00033 0.00220 0.00186 2.10245 A6 2.09910 0.00019 0.00075 -0.00181 -0.00107 2.09804 A7 2.09439 0.00051 0.00140 -0.00161 -0.00019 2.09420 A8 2.09790 -0.00023 -0.00019 -0.00061 -0.00080 2.09710 A9 2.09086 -0.00028 -0.00119 0.00221 0.00101 2.09187 A10 2.11967 0.00062 -0.00185 0.00585 0.00398 2.12365 A11 2.06061 -0.00114 0.00480 -0.01859 -0.01384 2.04677 A12 2.10276 0.00054 -0.00292 0.01298 0.01000 2.11277 A13 2.05501 -0.00153 0.00131 -0.00767 -0.00631 2.04871 A14 2.13791 0.00299 -0.00051 0.01747 0.01700 2.15490 A15 2.08867 -0.00143 -0.00038 -0.00987 -0.01023 2.07843 A16 2.11604 0.00094 -0.00060 0.00515 0.00457 2.12061 A17 2.08570 -0.00038 -0.00020 -0.00063 -0.00084 2.08486 A18 2.08143 -0.00055 0.00079 -0.00451 -0.00372 2.07771 A19 2.01418 0.00317 0.00270 0.01394 0.01669 2.03087 A20 1.90860 -0.00359 -0.00525 -0.01151 -0.01687 1.89172 A21 1.88219 0.00106 0.00768 -0.01485 -0.00725 1.87493 A22 1.90059 0.00049 -0.00508 0.01330 0.00830 1.90889 A23 1.89428 -0.00133 0.00269 0.00392 0.00671 1.90099 A24 1.85768 0.00000 -0.00324 -0.00658 -0.00999 1.84769 A25 1.84345 0.00263 -0.00357 0.03259 0.02811 1.87156 A26 1.92182 -0.00128 -0.01117 0.03908 0.02800 1.94981 A27 2.04386 0.00075 -0.01137 -0.02957 -0.04066 2.00320 A28 1.84983 -0.00042 0.00667 -0.01623 -0.00974 1.84009 A29 1.82003 -0.00332 0.01923 -0.04192 -0.02239 1.79763 A30 1.96690 0.00150 0.00288 0.01251 0.01625 1.98316 A31 2.08239 0.00103 -0.00076 0.01039 0.00969 2.09208 A32 2.14152 -0.00132 0.00460 -0.02775 -0.02309 2.11843 A33 2.05749 0.00023 -0.00319 0.01477 0.01164 2.06912 D1 0.00154 -0.00021 -0.00361 0.00692 0.00329 0.00483 D2 3.14079 0.00008 -0.00126 0.00901 0.00775 -3.13464 D3 3.13894 -0.00025 -0.00452 0.01028 0.00575 -3.13849 D4 -0.00499 0.00004 -0.00217 0.01237 0.01022 0.00523 D5 0.00416 -0.00017 -0.00263 0.00286 0.00023 0.00438 D6 3.14092 -0.00009 -0.00213 0.00608 0.00399 -3.13827 D7 -3.13326 -0.00013 -0.00172 -0.00049 -0.00223 -3.13549 D8 0.00350 -0.00004 -0.00123 0.00274 0.00153 0.00504 D9 -0.00609 0.00033 0.00495 -0.00867 -0.00371 -0.00980 D10 -3.13801 0.00008 0.00286 -0.00850 -0.00559 3.13958 D11 3.13784 0.00004 0.00260 -0.01076 -0.00817 3.12967 D12 0.00591 -0.00021 0.00051 -0.01059 -0.01005 -0.00413 D13 0.00512 -0.00007 -0.00010 0.00077 0.00066 0.00578 D14 -3.11822 -0.00063 -0.00223 -0.01434 -0.01643 -3.13465 D15 3.13708 0.00018 0.00199 0.00057 0.00253 3.13961 D16 0.01375 -0.00038 -0.00014 -0.01454 -0.01457 -0.00082 D17 0.00048 -0.00031 -0.00597 0.00871 0.00275 0.00322 D18 3.08107 0.00041 0.00463 0.00718 0.01183 3.09290 D19 3.12338 0.00025 -0.00373 0.02386 0.02023 -3.13958 D20 -0.07921 0.00097 0.00686 0.02232 0.02932 -0.04990 D21 -0.00511 0.00043 0.00733 -0.01052 -0.00319 -0.00830 D22 3.14130 0.00034 0.00684 -0.01375 -0.00695 3.13435 D23 -3.08749 -0.00043 -0.00295 -0.01002 -0.01285 -3.10034 D24 0.05892 -0.00052 -0.00344 -0.01326 -0.01660 0.04231 D25 0.63624 -0.00025 -0.04131 0.02694 -0.01438 0.62186 D26 2.78559 -0.00014 -0.05020 0.04558 -0.00478 2.78081 D27 -1.48438 -0.00144 -0.05270 0.02375 -0.02883 -1.51321 D28 -2.56749 0.00048 -0.03049 0.02548 -0.00500 -2.57249 D29 -0.41814 0.00059 -0.03938 0.04411 0.00461 -0.41353 D30 1.59508 -0.00071 -0.04188 0.02228 -0.01944 1.57563 D31 -3.01211 -0.00218 -0.06355 -0.11987 -0.18309 3.08799 D32 1.28117 -0.00248 -0.06433 -0.13645 -0.20113 1.08004 D33 -0.99590 -0.00408 -0.04837 -0.16594 -0.21427 -1.21016 D34 1.11750 -0.00012 -0.05457 -0.12529 -0.17957 0.93792 D35 -0.87241 -0.00041 -0.05535 -0.14187 -0.19762 -1.07003 D36 3.13371 -0.00202 -0.03940 -0.17136 -0.21075 2.92296 D37 -0.89802 0.00034 -0.04947 -0.12672 -0.17584 -1.07385 D38 -2.88793 0.00004 -0.05025 -0.14329 -0.19388 -3.08181 D39 1.11819 -0.00157 -0.03430 -0.17279 -0.20701 0.91118 D40 -0.73415 -0.00127 -0.11477 0.10991 -0.00517 -0.73933 D41 2.47303 -0.00024 -0.13542 0.15675 0.02102 2.49406 D42 1.29494 0.00010 -0.11232 0.10543 -0.00634 1.28861 D43 -1.78105 0.00113 -0.13297 0.15227 0.01986 -1.76119 D44 -2.99005 -0.00160 -0.09107 0.06801 -0.02332 -3.01336 D45 0.21714 -0.00057 -0.11171 0.11485 0.00288 0.22002 Item Value Threshold Converged? Maximum Force 0.004159 0.000450 NO RMS Force 0.001205 0.000300 NO Maximum Displacement 0.604307 0.001800 NO RMS Displacement 0.134107 0.001200 NO Predicted change in Energy=-1.974004D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.015438 -0.245596 0.069750 2 6 0 0.062156 0.146070 1.403328 3 6 0 1.284285 0.488242 1.969990 4 6 0 2.446350 0.425618 1.207339 5 6 0 2.424200 0.031094 -0.129790 6 6 0 1.182454 -0.298274 -0.682818 7 1 0 1.133142 -0.602249 -1.722843 8 6 0 3.654633 0.006844 -1.014613 9 6 0 4.978194 -0.394889 -0.335203 10 1 0 5.755655 -0.417131 -1.120322 11 1 0 4.936559 -1.410864 0.061040 12 1 0 3.461295 -0.662473 -1.855006 13 1 0 3.382239 0.697653 1.698641 14 1 0 1.335859 0.797082 3.007230 15 1 0 -0.843249 0.182925 1.996913 16 1 0 -0.931302 -0.512291 -0.385457 17 1 0 3.767333 1.010150 -1.449290 18 5 0 5.532513 0.645143 0.675802 19 1 0 5.504371 1.810791 0.407261 20 1 0 6.075729 0.303938 1.685720 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390690 0.000000 3 C 2.399876 1.389887 0.000000 4 C 2.766581 2.408514 1.391385 0.000000 5 C 2.432798 2.818319 2.432584 1.394294 0.000000 6 C 1.389626 2.409257 2.768821 2.386241 1.398662 7 H 2.142394 3.388206 3.853444 3.371497 2.146106 8 C 3.805694 4.332634 3.841634 2.563668 1.515739 9 C 4.981488 5.242381 4.442837 3.076184 2.597411 10 H 5.864792 6.253154 5.510252 4.132763 3.504376 11 H 5.057209 5.290141 4.537599 3.299669 2.903035 12 H 3.968930 4.777513 4.549078 3.404705 2.129077 13 H 3.857247 3.378521 2.125769 1.091453 2.169171 14 H 3.385185 2.149101 1.083470 2.147272 3.407655 15 H 2.152889 1.083263 2.149498 3.391723 3.901556 16 H 1.083815 2.149454 3.384970 3.850351 3.408816 17 H 4.238053 4.755250 4.257862 3.023963 2.122177 18 B 5.621284 5.541045 4.443757 3.139288 3.269196 19 H 5.871203 5.777642 4.690456 3.451133 3.597665 20 H 6.296068 6.022270 4.803406 3.662793 4.087076 6 7 8 9 10 6 C 0.000000 7 H 1.084658 0.000000 8 C 2.512937 2.688959 0.000000 9 C 3.812849 4.093040 1.541039 0.000000 10 H 4.595618 4.665290 2.145978 1.105147 0.000000 11 H 3.985535 4.278093 2.193230 1.091305 1.747580 12 H 2.588394 2.332679 1.091615 2.163882 2.421578 13 H 3.391500 4.295898 2.813035 2.806643 3.849987 14 H 3.852245 4.936882 4.709183 5.085200 6.168110 15 H 3.393521 4.284764 5.415832 6.297764 7.322755 16 H 2.145272 2.461427 4.657912 5.910876 6.727888 17 H 2.996840 3.100584 1.099212 2.163679 2.469570 18 B 4.653912 5.163715 2.606024 1.552761 2.098637 19 H 4.931064 5.428420 2.949149 2.386030 2.712986 20 H 5.469623 6.071956 3.638924 2.403554 2.914834 11 12 13 14 15 11 H 0.000000 12 H 2.531348 0.000000 13 H 3.089255 3.805863 0.000000 14 H 5.149767 5.503554 2.431041 0.000000 15 H 6.300313 5.837900 4.267160 2.479201 0.000000 16 H 5.953032 4.634333 4.941059 4.285417 2.483297 17 H 3.083747 1.748122 3.186757 5.081144 5.815331 18 B 2.227164 3.522043 2.381729 4.803181 6.527581 19 H 3.289581 3.925435 2.722164 5.016366 6.743086 20 H 2.622564 4.506212 2.722144 4.945295 6.927029 16 17 18 19 20 16 H 0.000000 17 H 5.052399 0.000000 18 B 6.651829 2.786593 0.000000 19 H 6.887888 2.665541 1.196512 0.000000 20 H 7.352176 3.956730 1.196428 2.057064 0.000000 Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.353192 -0.784376 -0.046819 2 6 0 2.564098 0.589899 -0.076862 3 6 0 1.472195 1.447736 -0.016428 4 6 0 0.183553 0.928790 0.061330 5 6 0 -0.052081 -0.445194 0.087798 6 6 0 1.061510 -1.289937 0.036994 7 1 0 0.909624 -2.363597 0.062834 8 6 0 -1.432604 -1.053854 0.233249 9 6 0 -2.588000 -0.301803 -0.455432 10 1 0 -3.504892 -0.899526 -0.302500 11 1 0 -2.450213 -0.253049 -1.536905 12 1 0 -1.397154 -2.080216 -0.136815 13 1 0 -0.641445 1.642341 0.099968 14 1 0 1.621224 2.520711 -0.036985 15 1 0 3.568219 0.989963 -0.148613 16 1 0 3.195868 -1.464568 -0.090327 17 1 0 -1.647412 -1.129412 1.308617 18 5 0 -2.950257 1.064173 0.187955 19 1 0 -2.997130 1.168067 1.379026 20 1 0 -3.276582 2.000863 -0.481047 --------------------------------------------------------------------- Rotational constants (GHZ): 3.7073383 1.0838923 0.8680726 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 327 symmetry adapted cartesian basis functions of A symmetry. There are 309 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 394.2941432243 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+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= 1.60D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395864/Gau-62911.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999977 -0.006062 0.002396 -0.001664 Ang= -0.77 deg. 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) = -336.402320228 A.U. after 12 cycles NFock= 12 Conv=0.48D-08 -V/T= 2.0047 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000087269 0.000178664 -0.000026494 2 6 -0.000368267 0.000465555 0.000610826 3 6 -0.000769981 -0.000908744 -0.001127626 4 6 0.004702438 0.001185734 0.003431368 5 6 -0.001723608 -0.000929349 -0.000797622 6 6 0.000015428 -0.000826685 -0.000130589 7 1 -0.000112031 -0.000337564 -0.000072553 8 6 0.000125867 0.001260590 -0.003009136 9 6 -0.002783822 0.003896183 0.001702747 10 1 0.000169954 0.000501018 0.000010662 11 1 -0.001832785 -0.001057323 0.000525321 12 1 -0.001408780 -0.000471118 -0.000796225 13 1 -0.000997333 -0.001193136 -0.002436601 14 1 0.000254708 0.000013972 -0.000007975 15 1 -0.000241764 0.000050005 -0.000105815 16 1 0.000032266 -0.000091415 -0.000032076 17 1 0.001425396 -0.001472386 0.000256784 18 5 0.005583082 -0.000955076 0.001787819 19 1 -0.001373385 -0.000682122 0.000665703 20 1 -0.000610114 0.001373198 -0.000448519 ------------------------------------------------------------------- Cartesian Forces: Max 0.005583082 RMS 0.001536861 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006089361 RMS 0.001355336 Search for a local minimum. Step number 9 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 8 9 DE= -1.01D-03 DEPred=-1.97D-03 R= 5.10D-01 TightC=F SS= 1.41D+00 RLast= 6.00D-01 DXNew= 6.0000D-01 1.7991D+00 Trust test= 5.10D-01 RLast= 6.00D-01 DXMaxT set to 6.00D-01 ITU= 1 0 1 -1 1 -1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00307 0.00535 0.00637 0.01446 0.02143 Eigenvalues --- 0.02177 0.02191 0.02201 0.02208 0.02218 Eigenvalues --- 0.02227 0.02537 0.03070 0.03427 0.03883 Eigenvalues --- 0.05338 0.05365 0.09231 0.09889 0.12890 Eigenvalues --- 0.13606 0.15503 0.15999 0.16000 0.16000 Eigenvalues --- 0.16001 0.16137 0.16546 0.17303 0.21977 Eigenvalues --- 0.22050 0.23007 0.24545 0.25071 0.25143 Eigenvalues --- 0.25481 0.27849 0.28295 0.32319 0.33847 Eigenvalues --- 0.34500 0.34611 0.34907 0.35352 0.35531 Eigenvalues --- 0.35534 0.35582 0.36140 0.42625 0.43328 Eigenvalues --- 0.46237 0.46856 0.47044 0.47470 RFO step: Lambda=-7.09378887D-04 EMin= 3.07010689D-03 Quartic linear search produced a step of -0.24468. Iteration 1 RMS(Cart)= 0.02701551 RMS(Int)= 0.00028237 Iteration 2 RMS(Cart)= 0.00056710 RMS(Int)= 0.00007917 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00007917 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62802 0.00060 0.00032 0.00048 0.00078 2.62881 R2 2.62601 0.00030 0.00007 0.00106 0.00113 2.62714 R3 2.04811 0.00001 0.00002 0.00002 0.00004 2.04815 R4 2.62651 0.00052 0.00013 0.00088 0.00100 2.62751 R5 2.04707 0.00015 -0.00001 0.00039 0.00038 2.04745 R6 2.62934 0.00029 -0.00005 -0.00003 -0.00008 2.62926 R7 2.04746 0.00001 0.00012 -0.00006 0.00006 2.04753 R8 2.63483 -0.00032 0.00047 -0.00046 0.00001 2.63485 R9 2.06255 -0.00225 -0.00069 -0.00621 -0.00690 2.05565 R10 2.64309 0.00019 -0.00049 0.00067 0.00018 2.64327 R11 2.86433 -0.00102 -0.00226 0.00108 -0.00119 2.86315 R12 2.04971 0.00017 0.00005 0.00040 0.00046 2.05016 R13 2.91214 0.00034 0.00366 0.00044 0.00411 2.91625 R14 2.06285 0.00115 0.00065 0.00235 0.00300 2.06585 R15 2.07721 -0.00130 -0.00154 -0.00247 -0.00401 2.07320 R16 2.08843 0.00010 -0.00085 0.00139 0.00054 2.08897 R17 2.06227 0.00125 0.00074 0.00310 0.00384 2.06611 R18 2.93429 0.00241 0.00060 0.00715 0.00775 2.94205 R19 2.26108 -0.00078 0.00025 -0.00301 -0.00276 2.25832 R20 2.26092 -0.00105 -0.00057 -0.00433 -0.00491 2.25602 A1 2.09646 0.00005 0.00031 0.00037 0.00064 2.09710 A2 2.09602 0.00004 -0.00004 -0.00008 -0.00010 2.09592 A3 2.09071 -0.00008 -0.00028 -0.00029 -0.00055 2.09016 A4 2.08270 -0.00008 0.00019 -0.00068 -0.00054 2.08215 A5 2.10245 -0.00016 -0.00046 -0.00063 -0.00107 2.10138 A6 2.09804 0.00024 0.00026 0.00129 0.00156 2.09960 A7 2.09420 0.00049 0.00005 0.00216 0.00216 2.09636 A8 2.09710 0.00002 0.00020 0.00031 0.00052 2.09761 A9 2.09187 -0.00050 -0.00025 -0.00242 -0.00266 2.08921 A10 2.12365 -0.00116 -0.00097 -0.00309 -0.00408 2.11957 A11 2.04677 0.00242 0.00339 0.00888 0.01229 2.05905 A12 2.11277 -0.00126 -0.00245 -0.00578 -0.00821 2.10456 A13 2.04871 0.00157 0.00154 0.00339 0.00480 2.05351 A14 2.15490 -0.00493 -0.00416 -0.01256 -0.01683 2.13807 A15 2.07843 0.00338 0.00250 0.01056 0.01296 2.09139 A16 2.12061 -0.00085 -0.00112 -0.00192 -0.00306 2.11755 A17 2.08486 0.00028 0.00020 0.00036 0.00057 2.08543 A18 2.07771 0.00057 0.00091 0.00157 0.00249 2.08020 A19 2.03087 -0.00609 -0.00408 -0.01978 -0.02388 2.00699 A20 1.89172 0.00074 0.00413 -0.00986 -0.00577 1.88596 A21 1.87493 0.00337 0.00177 0.01965 0.02146 1.89639 A22 1.90889 0.00313 -0.00203 0.01102 0.00882 1.91772 A23 1.90099 0.00002 -0.00164 -0.00080 -0.00233 1.89866 A24 1.84769 -0.00078 0.00245 0.00166 0.00412 1.85181 A25 1.87156 -0.00100 -0.00688 0.00377 -0.00294 1.86862 A26 1.94981 -0.00277 -0.00685 -0.01306 -0.01995 1.92986 A27 2.00320 0.00497 0.00995 0.02304 0.03298 2.03618 A28 1.84009 0.00120 0.00238 -0.00016 0.00223 1.84232 A29 1.79763 -0.00157 0.00548 -0.01693 -0.01154 1.78610 A30 1.98316 -0.00103 -0.00398 0.00128 -0.00270 1.98046 A31 2.09208 -0.00103 -0.00237 -0.00195 -0.00430 2.08778 A32 2.11843 0.00183 0.00565 0.00535 0.01102 2.12945 A33 2.06912 -0.00070 -0.00285 -0.00352 -0.00635 2.06278 D1 0.00483 -0.00019 -0.00080 -0.01111 -0.01187 -0.00704 D2 -3.13464 -0.00001 -0.00190 -0.00101 -0.00290 -3.13753 D3 -3.13849 -0.00025 -0.00141 -0.01398 -0.01539 3.12931 D4 0.00523 -0.00006 -0.00250 -0.00389 -0.00642 -0.00119 D5 0.00438 -0.00019 -0.00006 -0.00881 -0.00888 -0.00449 D6 -3.13827 -0.00008 -0.00098 -0.00557 -0.00663 3.13828 D7 -3.13549 -0.00013 0.00054 -0.00594 -0.00537 -3.14086 D8 0.00504 -0.00003 -0.00038 -0.00271 -0.00312 0.00191 D9 -0.00980 0.00029 0.00091 0.01549 0.01641 0.00662 D10 3.13958 0.00021 0.00137 0.00887 0.01018 -3.13342 D11 3.12967 0.00010 0.00200 0.00542 0.00745 3.13712 D12 -0.00413 0.00003 0.00246 -0.00120 0.00122 -0.00292 D13 0.00578 -0.00003 -0.00016 -0.00017 -0.00040 0.00539 D14 -3.13465 0.00008 0.00402 -0.00742 -0.00355 -3.13820 D15 3.13961 0.00005 -0.00062 0.00644 0.00582 -3.13775 D16 -0.00082 0.00016 0.00356 -0.00080 0.00267 0.00185 D17 0.00322 -0.00033 -0.00067 -0.01897 -0.01966 -0.01644 D18 3.09290 0.00020 -0.00289 0.01304 0.00993 3.10283 D19 -3.13958 -0.00044 -0.00495 -0.01144 -0.01641 3.12720 D20 -0.04990 0.00009 -0.00717 0.02057 0.01318 -0.03672 D21 -0.00830 0.00043 0.00078 0.02345 0.02429 0.01599 D22 3.13435 0.00033 0.00170 0.02024 0.02205 -3.12678 D23 -3.10034 0.00019 0.00314 -0.00640 -0.00356 -3.10390 D24 0.04231 0.00008 0.00406 -0.00962 -0.00580 0.03651 D25 0.62186 -0.00101 0.00352 -0.02456 -0.02114 0.60071 D26 2.78081 -0.00067 0.00117 -0.03237 -0.03108 2.74973 D27 -1.51321 0.00049 0.00705 -0.02539 -0.01826 -1.53147 D28 -2.57249 -0.00053 0.00122 0.00776 0.00882 -2.56367 D29 -0.41353 -0.00019 -0.00113 -0.00005 -0.00112 -0.41465 D30 1.57563 0.00096 0.00476 0.00692 0.01169 1.58733 D31 3.08799 -0.00065 0.04480 -0.04902 -0.00432 3.08367 D32 1.08004 -0.00004 0.04921 -0.04413 0.00504 1.08508 D33 -1.21016 -0.00052 0.05243 -0.05490 -0.00243 -1.21260 D34 0.93792 0.00031 0.04394 -0.03012 0.01377 0.95169 D35 -1.07003 0.00092 0.04835 -0.02523 0.02313 -1.04690 D36 2.92296 0.00044 0.05157 -0.03601 0.01566 2.93861 D37 -1.07385 -0.00048 0.04302 -0.03767 0.00530 -1.06855 D38 -3.08181 0.00013 0.04744 -0.03277 0.01467 -3.06714 D39 0.91118 -0.00036 0.05065 -0.04355 0.00719 0.91837 D40 -0.73933 0.00082 0.00127 0.02223 0.02364 -0.71568 D41 2.49406 -0.00039 -0.00514 0.02400 0.01900 2.51306 D42 1.28861 0.00103 0.00155 0.02730 0.02873 1.31733 D43 -1.76119 -0.00018 -0.00486 0.02906 0.02408 -1.73711 D44 -3.01336 0.00109 0.00570 0.01789 0.02357 -2.98979 D45 0.22002 -0.00013 -0.00071 0.01966 0.01893 0.23895 Item Value Threshold Converged? Maximum Force 0.006089 0.000450 NO RMS Force 0.001355 0.000300 NO Maximum Displacement 0.096760 0.001800 NO RMS Displacement 0.027180 0.001200 NO Predicted change in Energy=-4.691596D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.013956 -0.250598 0.074852 2 6 0 0.075989 0.147993 1.406185 3 6 0 1.306851 0.482576 1.959627 4 6 0 2.460041 0.425204 1.183290 5 6 0 2.416480 0.041963 -0.156600 6 6 0 1.171807 -0.304237 -0.692757 7 1 0 1.111356 -0.619584 -1.729053 8 6 0 3.649253 0.018298 -1.037096 9 6 0 4.956321 -0.377316 -0.318370 10 1 0 5.751069 -0.411383 -1.085962 11 1 0 4.885356 -1.394735 0.075596 12 1 0 3.459532 -0.667052 -1.867393 13 1 0 3.404740 0.691274 1.652401 14 1 0 1.372778 0.787638 2.997207 15 1 0 -0.823345 0.187625 2.009112 16 1 0 -0.937160 -0.525218 -0.366352 17 1 0 3.779253 1.011031 -1.485631 18 5 0 5.527408 0.646067 0.706506 19 1 0 5.507687 1.812996 0.449526 20 1 0 6.068479 0.299242 1.712582 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391104 0.000000 3 C 2.400312 1.390419 0.000000 4 C 2.769238 2.410443 1.391344 0.000000 5 C 2.431313 2.816282 2.429781 1.394302 0.000000 6 C 1.390223 2.410579 2.769919 2.389808 1.398760 7 H 2.143481 3.389820 3.854780 3.375245 2.147930 8 C 3.811052 4.330666 3.831808 2.551453 1.515111 9 C 4.959602 5.202661 4.387177 3.021661 2.579294 10 H 5.855579 6.223362 5.461305 4.084146 3.491235 11 H 5.003957 5.223073 4.458651 3.228206 2.865897 12 H 3.977153 4.777968 4.538917 3.390969 2.125435 13 H 3.856579 3.381769 2.130512 1.087802 2.161191 14 H 3.385925 2.149920 1.083505 2.145646 3.404680 15 H 2.152783 1.083463 2.151087 3.393973 3.899743 16 H 1.083835 2.149784 3.385470 3.853008 3.407726 17 H 4.266648 4.777197 4.273388 3.034247 2.136017 18 B 5.621490 5.518660 4.405695 3.112048 3.284474 19 H 5.880466 5.761144 4.658052 3.428195 3.613794 20 H 6.296168 6.002225 4.771557 3.649225 4.110612 6 7 8 9 10 6 C 0.000000 7 H 1.084900 0.000000 8 C 2.521971 2.706773 0.000000 9 C 3.803689 4.102741 1.543213 0.000000 10 H 4.597361 4.688694 2.145843 1.105433 0.000000 11 H 3.945883 4.254491 2.182360 1.093338 1.750902 12 H 2.597131 2.352727 1.093202 2.173430 2.434572 13 H 3.387742 4.290942 2.783178 2.726394 3.770908 14 H 3.853364 4.938233 4.695725 5.019159 6.105683 15 H 3.394504 4.285853 5.414073 6.256267 7.291174 16 H 2.145488 2.462169 4.666958 5.895532 6.727794 17 H 3.026112 3.136214 1.097089 2.162289 2.463951 18 B 4.672502 5.199552 2.638505 1.556863 2.093124 19 H 4.958562 5.476439 2.980733 2.385610 2.713821 20 H 5.488829 6.104274 3.673189 2.412341 2.904753 11 12 13 14 15 11 H 0.000000 12 H 2.517479 0.000000 13 H 3.004991 3.773195 0.000000 14 H 5.063277 5.489536 2.438578 0.000000 15 H 6.231502 5.839589 4.272892 2.481794 0.000000 16 H 5.903649 4.648026 4.940375 4.286366 2.482726 17 H 3.073858 1.750407 3.176437 5.092826 5.837392 18 B 2.230505 3.553217 2.324324 4.746400 6.499155 19 H 3.288869 3.964050 2.669749 4.963821 6.719829 20 H 2.636108 4.533933 2.693106 4.892689 6.899104 16 17 18 19 20 16 H 0.000000 17 H 5.085018 0.000000 18 B 6.656844 2.827492 0.000000 19 H 6.904271 2.715781 1.195053 0.000000 20 H 7.353957 3.996970 1.193832 2.049696 0.000000 Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.362256 -0.760966 -0.053598 2 6 0 2.547356 0.617657 -0.071124 3 6 0 1.438014 1.453910 -0.013637 4 6 0 0.159062 0.912267 0.068482 5 6 0 -0.046154 -0.466450 0.101675 6 6 0 1.080317 -1.292483 0.029135 7 1 0 0.948291 -2.369275 0.038902 8 6 0 -1.423920 -1.081369 0.240232 9 6 0 -2.559670 -0.299178 -0.452411 10 1 0 -3.485773 -0.888529 -0.322101 11 1 0 -2.391289 -0.252406 -1.531692 12 1 0 -1.381176 -2.100606 -0.152731 13 1 0 -0.684086 1.598433 0.108375 14 1 0 1.565149 2.529737 -0.034014 15 1 0 3.544402 1.036159 -0.139293 16 1 0 3.217243 -1.424734 -0.109341 17 1 0 -1.660117 -1.176368 1.307372 18 5 0 -2.947061 1.072108 0.174747 19 1 0 -3.003633 1.183146 1.363284 20 1 0 -3.277270 2.003566 -0.495018 --------------------------------------------------------------------- Rotational constants (GHZ): 3.6779992 1.0934973 0.8724472 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 327 symmetry adapted cartesian basis functions of A symmetry. There are 309 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 394.6135663039 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+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= 1.57D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395864/Gau-62911.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 -0.001603 0.000677 -0.003599 Ang= -0.46 deg. 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) = -336.402835243 A.U. after 11 cycles NFock= 11 Conv=0.28D-08 -V/T= 2.0047 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000127354 0.000078421 -0.000023045 2 6 0.000215591 -0.000354138 0.000272517 3 6 -0.000333623 0.000280735 -0.000304801 4 6 0.000344423 0.000782064 0.000959174 5 6 -0.000597566 -0.001127305 -0.000074819 6 6 0.000310615 0.000310337 0.000031560 7 1 -0.000000076 0.000044252 -0.000017892 8 6 0.001050995 0.000034613 -0.000688889 9 6 -0.002243629 0.000792962 0.001020942 10 1 0.000704459 -0.000054481 0.000075743 11 1 -0.000347596 -0.000087948 0.000267828 12 1 0.000296925 0.000141037 -0.000340399 13 1 -0.000112907 -0.000316928 -0.000325789 14 1 -0.000038348 -0.000044668 0.000113198 15 1 0.000032340 0.000010097 -0.000033896 16 1 -0.000000980 0.000040272 -0.000030883 17 1 -0.000019800 -0.000107078 0.000191900 18 5 0.001713723 -0.000521507 -0.001275267 19 1 -0.001041658 0.000135764 0.000323722 20 1 -0.000060244 -0.000036501 -0.000140902 ------------------------------------------------------------------- Cartesian Forces: Max 0.002243629 RMS 0.000571603 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001010613 RMS 0.000276822 Search for a local minimum. Step number 10 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 8 9 10 DE= -5.15D-04 DEPred=-4.69D-04 R= 1.10D+00 TightC=F SS= 1.41D+00 RLast= 1.16D-01 DXNew= 1.0091D+00 3.4942D-01 Trust test= 1.10D+00 RLast= 1.16D-01 DXMaxT set to 6.00D-01 ITU= 1 1 0 1 -1 1 -1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00259 0.00520 0.00644 0.01537 0.02157 Eigenvalues --- 0.02186 0.02200 0.02201 0.02208 0.02225 Eigenvalues --- 0.02260 0.02557 0.03158 0.03281 0.04027 Eigenvalues --- 0.05346 0.05390 0.09352 0.09606 0.12832 Eigenvalues --- 0.13594 0.15593 0.15999 0.16000 0.16000 Eigenvalues --- 0.16009 0.16136 0.16523 0.16886 0.21991 Eigenvalues --- 0.22083 0.22825 0.24259 0.25068 0.25243 Eigenvalues --- 0.25652 0.27006 0.29108 0.32300 0.33780 Eigenvalues --- 0.34483 0.34543 0.34892 0.35350 0.35531 Eigenvalues --- 0.35534 0.35586 0.36114 0.42683 0.43379 Eigenvalues --- 0.46465 0.46902 0.47057 0.47483 RFO step: Lambda=-3.90137344D-04 EMin= 2.59176447D-03 Quartic linear search produced a step of 0.08990. Iteration 1 RMS(Cart)= 0.03540475 RMS(Int)= 0.00093475 Iteration 2 RMS(Cart)= 0.00165438 RMS(Int)= 0.00002239 Iteration 3 RMS(Cart)= 0.00000281 RMS(Int)= 0.00002229 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002229 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62881 0.00009 0.00007 0.00007 0.00014 2.62894 R2 2.62714 -0.00007 0.00010 0.00014 0.00024 2.62738 R3 2.04815 0.00000 0.00000 -0.00001 -0.00001 2.04814 R4 2.62751 -0.00020 0.00009 -0.00014 -0.00005 2.62746 R5 2.04745 -0.00005 0.00003 -0.00005 -0.00002 2.04743 R6 2.62926 0.00006 -0.00001 -0.00013 -0.00014 2.62912 R7 2.04753 0.00009 0.00001 0.00014 0.00014 2.04767 R8 2.63485 0.00066 0.00000 0.00082 0.00082 2.63567 R9 2.05565 -0.00032 -0.00062 -0.00079 -0.00141 2.05424 R10 2.64327 -0.00052 0.00002 -0.00084 -0.00082 2.64245 R11 2.86315 0.00037 -0.00011 0.00231 0.00220 2.86535 R12 2.05016 0.00000 0.00004 0.00006 0.00010 2.05026 R13 2.91625 -0.00101 0.00037 -0.01220 -0.01183 2.90442 R14 2.06585 0.00012 0.00027 0.00041 0.00068 2.06653 R15 2.07320 -0.00018 -0.00036 0.00038 0.00002 2.07322 R16 2.08897 0.00046 0.00005 0.00468 0.00473 2.09370 R17 2.06611 0.00020 0.00035 0.00034 0.00069 2.06679 R18 2.94205 -0.00077 0.00070 -0.00407 -0.00337 2.93868 R19 2.25832 0.00008 -0.00025 -0.00032 -0.00057 2.25775 R20 2.25602 -0.00014 -0.00044 -0.00053 -0.00097 2.25504 A1 2.09710 0.00012 0.00006 0.00034 0.00039 2.09749 A2 2.09592 -0.00004 -0.00001 -0.00007 -0.00007 2.09584 A3 2.09016 -0.00008 -0.00005 -0.00027 -0.00031 2.08984 A4 2.08215 0.00007 -0.00005 0.00013 0.00007 2.08222 A5 2.10138 -0.00004 -0.00010 0.00013 0.00003 2.10141 A6 2.09960 -0.00003 0.00014 -0.00022 -0.00008 2.09952 A7 2.09636 -0.00007 0.00019 -0.00030 -0.00011 2.09625 A8 2.09761 -0.00002 0.00005 -0.00011 -0.00007 2.09754 A9 2.08921 0.00009 -0.00024 0.00041 0.00017 2.08939 A10 2.11957 -0.00015 -0.00037 0.00002 -0.00035 2.11921 A11 2.05905 0.00037 0.00110 0.00089 0.00200 2.06105 A12 2.10456 -0.00021 -0.00074 -0.00091 -0.00165 2.10292 A13 2.05351 0.00013 0.00043 0.00034 0.00075 2.05426 A14 2.13807 -0.00026 -0.00151 -0.00399 -0.00551 2.13256 A15 2.09139 0.00013 0.00116 0.00356 0.00472 2.09611 A16 2.11755 -0.00009 -0.00028 -0.00041 -0.00069 2.11686 A17 2.08543 0.00005 0.00005 0.00052 0.00058 2.08601 A18 2.08020 0.00004 0.00022 -0.00011 0.00011 2.08032 A19 2.00699 -0.00097 -0.00215 -0.01324 -0.01540 1.99159 A20 1.88596 0.00049 -0.00052 0.00367 0.00320 1.88915 A21 1.89639 0.00033 0.00193 0.00030 0.00218 1.89858 A22 1.91772 0.00021 0.00079 0.00984 0.01064 1.92835 A23 1.89866 0.00018 -0.00021 0.00021 -0.00003 1.89863 A24 1.85181 -0.00017 0.00037 0.00010 0.00045 1.85226 A25 1.86862 0.00013 -0.00026 0.01278 0.01255 1.88117 A26 1.92986 -0.00010 -0.00179 0.00781 0.00595 1.93581 A27 2.03618 0.00038 0.00296 0.00444 0.00737 2.04355 A28 1.84232 0.00009 0.00020 -0.00597 -0.00588 1.83644 A29 1.78610 -0.00056 -0.00104 -0.02395 -0.02500 1.76110 A30 1.98046 0.00001 -0.00024 0.00183 0.00149 1.98195 A31 2.08778 -0.00013 -0.00039 0.00224 0.00184 2.08962 A32 2.12945 0.00000 0.00099 -0.00615 -0.00518 2.12427 A33 2.06278 0.00018 -0.00057 0.00468 0.00409 2.06687 D1 -0.00704 0.00013 -0.00107 0.00440 0.00334 -0.00370 D2 -3.13753 0.00001 -0.00026 0.00098 0.00072 -3.13682 D3 3.12931 0.00011 -0.00138 0.00510 0.00372 3.13303 D4 -0.00119 0.00000 -0.00058 0.00168 0.00110 -0.00009 D5 -0.00449 0.00002 -0.00080 0.00177 0.00097 -0.00352 D6 3.13828 -0.00001 -0.00060 0.00094 0.00034 3.13862 D7 -3.14086 0.00003 -0.00048 0.00107 0.00059 -3.14027 D8 0.00191 -0.00000 -0.00028 0.00025 -0.00004 0.00188 D9 0.00662 -0.00016 0.00148 -0.00617 -0.00469 0.00192 D10 -3.13342 -0.00003 0.00092 -0.00211 -0.00120 -3.13462 D11 3.13712 -0.00004 0.00067 -0.00275 -0.00207 3.13505 D12 -0.00292 0.00008 0.00011 0.00131 0.00142 -0.00149 D13 0.00539 0.00003 -0.00004 0.00182 0.00178 0.00717 D14 -3.13820 0.00016 -0.00032 0.00047 0.00014 -3.13806 D15 -3.13775 -0.00010 0.00052 -0.00222 -0.00170 -3.13945 D16 0.00185 0.00004 0.00024 -0.00357 -0.00334 -0.00149 D17 -0.01644 0.00012 -0.00177 0.00421 0.00244 -0.01399 D18 3.10283 0.00000 0.00089 -0.00025 0.00063 3.10346 D19 3.12720 -0.00002 -0.00148 0.00560 0.00412 3.13132 D20 -0.03672 -0.00014 0.00118 0.00113 0.00230 -0.03441 D21 0.01599 -0.00014 0.00218 -0.00601 -0.00382 0.01217 D22 -3.12678 -0.00011 0.00198 -0.00518 -0.00319 -3.12997 D23 -3.10390 -0.00002 -0.00032 -0.00157 -0.00191 -3.10581 D24 0.03651 0.00001 -0.00052 -0.00074 -0.00128 0.03523 D25 0.60071 -0.00004 -0.00190 0.01082 0.00891 0.60962 D26 2.74973 -0.00007 -0.00279 0.01729 0.01450 2.76423 D27 -1.53147 0.00015 -0.00164 0.01948 0.01784 -1.51364 D28 -2.56367 -0.00016 0.00079 0.00621 0.00699 -2.55668 D29 -0.41465 -0.00019 -0.00010 0.01268 0.01259 -0.40206 D30 1.58733 0.00003 0.00105 0.01487 0.01593 1.60325 D31 3.08367 0.00012 -0.00039 -0.05102 -0.05143 3.03224 D32 1.08508 -0.00001 0.00045 -0.05499 -0.05456 1.03052 D33 -1.21260 -0.00028 -0.00022 -0.06974 -0.07000 -1.28260 D34 0.95169 0.00001 0.00124 -0.05398 -0.05272 0.89898 D35 -1.04690 -0.00012 0.00208 -0.05795 -0.05585 -1.10274 D36 2.93861 -0.00039 0.00141 -0.07271 -0.07129 2.86732 D37 -1.06855 0.00000 0.00048 -0.05966 -0.05916 -1.12771 D38 -3.06714 -0.00013 0.00132 -0.06362 -0.06229 -3.12943 D39 0.91837 -0.00040 0.00065 -0.07838 -0.07774 0.84063 D40 -0.71568 0.00079 0.00213 0.11622 0.11838 -0.59731 D41 2.51306 0.00010 0.00171 0.10549 0.10723 2.62029 D42 1.31733 0.00077 0.00258 0.11800 0.12053 1.43787 D43 -1.73711 0.00007 0.00216 0.10727 0.10938 -1.62773 D44 -2.98979 0.00056 0.00212 0.09823 0.10037 -2.88942 D45 0.23895 -0.00013 0.00170 0.08750 0.08922 0.32817 Item Value Threshold Converged? Maximum Force 0.001011 0.000450 NO RMS Force 0.000277 0.000300 YES Maximum Displacement 0.194940 0.001800 NO RMS Displacement 0.035287 0.001200 NO Predicted change in Energy=-2.207908D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.010722 -0.250723 0.068479 2 6 0 0.071558 0.137631 1.402965 3 6 0 1.301204 0.472536 1.958841 4 6 0 2.455109 0.420260 1.183338 5 6 0 2.412649 0.043760 -0.158948 6 6 0 1.168975 -0.297903 -0.699182 7 1 0 1.109612 -0.604955 -1.738084 8 6 0 3.651667 0.027477 -1.032826 9 6 0 4.935467 -0.383205 -0.294301 10 1 0 5.744854 -0.470807 -1.045797 11 1 0 4.834786 -1.383156 0.137141 12 1 0 3.465718 -0.641185 -1.877925 13 1 0 3.399299 0.685710 1.652096 14 1 0 1.365917 0.770743 2.998568 15 1 0 -0.828108 0.171437 2.005733 16 1 0 -0.939994 -0.522143 -0.375545 17 1 0 3.794977 1.027305 -1.461117 18 5 0 5.553203 0.656277 0.683531 19 1 0 5.478600 1.822170 0.433413 20 1 0 6.171637 0.320556 1.647293 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391177 0.000000 3 C 2.400399 1.390391 0.000000 4 C 2.769144 2.410276 1.391271 0.000000 5 C 2.430575 2.815864 2.429854 1.394735 0.000000 6 C 1.390352 2.411024 2.770587 2.390352 1.398325 7 H 2.143994 3.390455 3.855510 3.375817 2.147652 8 C 3.814019 4.331557 3.830513 2.549003 1.516276 9 C 4.939866 5.177798 4.360827 2.996857 2.562271 10 H 5.845538 6.209099 5.446446 4.072525 3.486383 11 H 4.955674 5.157852 4.387299 3.163811 2.826748 12 H 3.984714 4.784466 4.543817 3.394014 2.129082 13 H 3.855801 3.381762 2.131088 1.087056 2.159967 14 H 3.386055 2.149917 1.083580 2.145748 3.405004 15 H 2.152860 1.083453 2.151006 3.393782 3.899314 16 H 1.083829 2.149799 3.385515 3.852916 3.406959 17 H 4.277102 4.781039 4.268815 3.026036 2.138652 18 B 5.649781 5.552928 4.442935 3.147014 3.308780 19 H 5.858989 5.745764 4.647481 3.416027 3.593562 20 H 6.385600 6.107710 4.882754 3.746702 4.179607 6 7 8 9 10 6 C 0.000000 7 H 1.084953 0.000000 8 C 2.526054 2.712822 0.000000 9 C 3.789151 4.095223 1.536952 0.000000 10 H 4.592244 4.688574 2.151717 1.107938 0.000000 11 H 3.913487 4.242521 2.181394 1.093700 1.749270 12 H 2.604286 2.360530 1.093562 2.175910 2.432268 13 H 3.386790 4.289733 2.775927 2.700158 3.757364 14 H 3.854108 4.939040 4.693531 4.991620 6.088794 15 H 3.394876 4.286456 5.414974 6.230295 7.275172 16 H 2.145407 2.462571 4.670915 5.877665 6.718561 17 H 3.038520 3.154706 1.097099 2.156783 2.493762 18 B 4.695084 5.215403 2.637634 1.555081 2.073071 19 H 4.934608 5.449257 2.951011 2.385003 2.741659 20 H 5.560132 6.159663 3.690418 2.406903 2.839213 11 12 13 14 15 11 H 0.000000 12 H 2.546637 0.000000 13 H 2.938694 3.771752 0.000000 14 H 4.985990 5.493896 2.440257 0.000000 15 H 6.162529 5.846374 4.273231 2.481660 0.000000 16 H 5.861081 4.656352 4.939604 4.286422 2.482751 17 H 3.073427 1.750999 3.156793 5.084775 5.841615 18 B 2.230236 3.549938 2.361840 4.786007 6.534862 19 H 3.282741 3.932187 2.664624 4.959806 6.706093 20 H 2.640145 4.546879 2.796287 5.012340 7.010503 16 17 18 19 20 16 H 0.000000 17 H 5.098941 0.000000 18 B 6.683705 2.797952 0.000000 19 H 6.881029 2.656246 1.194751 0.000000 20 H 7.441593 3.976206 1.193317 2.051498 0.000000 Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.366111 -0.755502 -0.051399 2 6 0 2.547024 0.623688 -0.073283 3 6 0 1.435471 1.456835 -0.014087 4 6 0 0.158192 0.911500 0.068408 5 6 0 -0.042531 -0.468298 0.102384 6 6 0 1.085906 -1.291202 0.033331 7 1 0 0.956971 -2.368382 0.046834 8 6 0 -1.422774 -1.080535 0.240913 9 6 0 -2.534117 -0.290434 -0.468227 10 1 0 -3.467708 -0.882971 -0.398698 11 1 0 -2.328647 -0.202925 -1.538884 12 1 0 -1.381769 -2.106093 -0.136481 13 1 0 -0.687659 1.593064 0.109600 14 1 0 1.559534 2.533052 -0.036694 15 1 0 3.542708 1.045029 -0.143689 16 1 0 3.223168 -1.416768 -0.104938 17 1 0 -1.669505 -1.157806 1.307111 18 5 0 -2.983652 1.045055 0.189545 19 1 0 -2.987214 1.147403 1.379898 20 1 0 -3.401311 1.954803 -0.460013 --------------------------------------------------------------------- Rotational constants (GHZ): 3.6959107 1.0893948 0.8718232 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 327 symmetry adapted cartesian basis functions of A symmetry. There are 309 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 394.6868826793 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+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= 1.58D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395864/Gau-62911.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999997 -0.001572 0.000505 -0.001919 Ang= -0.29 deg. 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) = -336.403081784 A.U. after 10 cycles NFock= 10 Conv=0.86D-08 -V/T= 2.0047 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000018123 -0.000002521 0.000034268 2 6 0.000088530 -0.000153550 0.000053688 3 6 -0.000192750 -0.000102975 -0.000268102 4 6 -0.000030204 0.000814932 0.000995597 5 6 -0.000577650 -0.000183905 -0.000542152 6 6 0.000419786 0.000203888 -0.000009694 7 1 -0.000026247 0.000033629 0.000008484 8 6 -0.000781477 0.000001402 -0.000430563 9 6 0.000787592 0.001037009 0.000681832 10 1 0.000177267 -0.000278205 0.000013136 11 1 0.000105395 -0.000070929 0.000004557 12 1 0.000219378 -0.000056851 0.000096745 13 1 -0.000203101 -0.000306790 -0.000205460 14 1 -0.000049093 0.000023069 0.000064861 15 1 -0.000004352 0.000014907 -0.000058551 16 1 -0.000021167 -0.000002343 -0.000003353 17 1 -0.000244995 -0.000208668 0.000012713 18 5 0.000212470 -0.000825674 -0.000454053 19 1 -0.000178575 0.000159050 0.000123844 20 1 0.000281069 -0.000095475 -0.000117798 ------------------------------------------------------------------- Cartesian Forces: Max 0.001037009 RMS 0.000347265 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002000608 RMS 0.000393062 Search for a local minimum. Step number 11 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 9 10 11 DE= -2.47D-04 DEPred=-2.21D-04 R= 1.12D+00 TightC=F SS= 1.41D+00 RLast= 3.28D-01 DXNew= 1.0091D+00 9.8469D-01 Trust test= 1.12D+00 RLast= 3.28D-01 DXMaxT set to 9.85D-01 ITU= 1 1 1 0 1 -1 1 -1 1 1 0 Eigenvalues --- 0.00181 0.00536 0.00628 0.01543 0.02155 Eigenvalues --- 0.02187 0.02197 0.02201 0.02208 0.02224 Eigenvalues --- 0.02252 0.02559 0.03136 0.03163 0.04077 Eigenvalues --- 0.05345 0.05488 0.09438 0.09453 0.12985 Eigenvalues --- 0.13610 0.15060 0.15997 0.16000 0.16001 Eigenvalues --- 0.16009 0.16094 0.16406 0.16590 0.21986 Eigenvalues --- 0.22067 0.23396 0.24490 0.25085 0.25382 Eigenvalues --- 0.25774 0.28545 0.31449 0.33657 0.34391 Eigenvalues --- 0.34471 0.34881 0.35346 0.35510 0.35534 Eigenvalues --- 0.35579 0.35888 0.37828 0.43223 0.43387 Eigenvalues --- 0.46693 0.46998 0.47075 0.47483 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 RFO step: Lambda=-1.59766148D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.70480 -0.70480 Iteration 1 RMS(Cart)= 0.03514599 RMS(Int)= 0.00096645 Iteration 2 RMS(Cart)= 0.00123287 RMS(Int)= 0.00004832 Iteration 3 RMS(Cart)= 0.00000154 RMS(Int)= 0.00004831 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004831 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62894 -0.00015 0.00010 -0.00048 -0.00039 2.62856 R2 2.62738 -0.00007 0.00017 0.00004 0.00021 2.62759 R3 2.04814 0.00002 -0.00001 0.00008 0.00007 2.04821 R4 2.62746 -0.00010 -0.00004 0.00018 0.00014 2.62760 R5 2.04743 -0.00003 -0.00001 -0.00001 -0.00003 2.04740 R6 2.62912 0.00009 -0.00010 0.00009 -0.00000 2.62912 R7 2.04767 0.00007 0.00010 0.00013 0.00023 2.04790 R8 2.63567 0.00077 0.00058 0.00157 0.00215 2.63781 R9 2.05424 -0.00034 -0.00099 -0.00123 -0.00222 2.05202 R10 2.64245 -0.00036 -0.00058 -0.00065 -0.00123 2.64123 R11 2.86535 0.00052 0.00155 0.00095 0.00251 2.86785 R12 2.05026 -0.00002 0.00007 -0.00001 0.00006 2.05032 R13 2.90442 0.00130 -0.00834 0.00891 0.00057 2.90499 R14 2.06653 -0.00008 0.00048 -0.00009 0.00039 2.06692 R15 2.07322 -0.00023 0.00001 -0.00136 -0.00134 2.07187 R16 2.09370 0.00014 0.00334 0.00023 0.00356 2.09726 R17 2.06679 0.00006 0.00048 0.00039 0.00088 2.06767 R18 2.93868 -0.00067 -0.00237 -0.00147 -0.00384 2.93483 R19 2.25775 0.00014 -0.00040 0.00039 -0.00001 2.25774 R20 2.25504 0.00008 -0.00069 0.00008 -0.00060 2.25444 A1 2.09749 0.00003 0.00027 -0.00020 0.00007 2.09756 A2 2.09584 -0.00002 -0.00005 0.00005 -0.00000 2.09584 A3 2.08984 -0.00001 -0.00022 0.00015 -0.00007 2.08977 A4 2.08222 0.00003 0.00005 -0.00013 -0.00009 2.08213 A5 2.10141 -0.00006 0.00002 -0.00045 -0.00043 2.10099 A6 2.09952 0.00003 -0.00006 0.00058 0.00053 2.10005 A7 2.09625 0.00008 -0.00008 0.00078 0.00070 2.09694 A8 2.09754 -0.00009 -0.00005 -0.00046 -0.00051 2.09704 A9 2.08939 0.00001 0.00012 -0.00031 -0.00019 2.08919 A10 2.11921 -0.00021 -0.00025 -0.00103 -0.00128 2.11793 A11 2.06105 0.00024 0.00141 0.00208 0.00349 2.06454 A12 2.10292 -0.00003 -0.00116 -0.00104 -0.00220 2.10072 A13 2.05426 -0.00012 0.00053 -0.00004 0.00049 2.05475 A14 2.13256 0.00111 -0.00388 0.00318 -0.00070 2.13186 A15 2.09611 -0.00100 0.00333 -0.00311 0.00022 2.09633 A16 2.11686 0.00018 -0.00049 0.00063 0.00014 2.11700 A17 2.08601 -0.00012 0.00041 -0.00064 -0.00023 2.08578 A18 2.08032 -0.00007 0.00008 0.00001 0.00009 2.08041 A19 1.99159 0.00200 -0.01085 0.01036 -0.00050 1.99110 A20 1.88915 -0.00054 0.00225 -0.00527 -0.00298 1.88617 A21 1.89858 -0.00071 0.00154 0.00009 0.00160 1.90018 A22 1.92835 -0.00083 0.00750 -0.00681 0.00070 1.92905 A23 1.89863 -0.00028 -0.00002 0.00207 0.00202 1.90064 A24 1.85226 0.00025 0.00032 -0.00117 -0.00086 1.85140 A25 1.88117 -0.00031 0.00885 -0.00264 0.00637 1.88753 A26 1.93581 -0.00031 0.00419 -0.00380 0.00026 1.93606 A27 2.04355 0.00140 0.00520 0.01655 0.02165 2.06521 A28 1.83644 0.00004 -0.00414 -0.00503 -0.00932 1.82711 A29 1.76110 -0.00041 -0.01762 -0.00318 -0.02085 1.74025 A30 1.98195 -0.00055 0.00105 -0.00425 -0.00345 1.97850 A31 2.08962 0.00013 0.00130 0.00052 0.00180 2.09141 A32 2.12427 -0.00016 -0.00365 0.00014 -0.00353 2.12075 A33 2.06687 0.00002 0.00288 -0.00161 0.00125 2.06812 D1 -0.00370 0.00004 0.00235 -0.00179 0.00056 -0.00314 D2 -3.13682 -0.00001 0.00051 -0.00172 -0.00121 -3.13803 D3 3.13303 0.00004 0.00262 -0.00234 0.00028 3.13331 D4 -0.00009 -0.00001 0.00077 -0.00227 -0.00149 -0.00158 D5 -0.00352 0.00002 0.00069 0.00039 0.00108 -0.00244 D6 3.13862 -0.00001 0.00024 -0.00114 -0.00090 3.13773 D7 -3.14027 0.00003 0.00042 0.00094 0.00135 -3.13891 D8 0.00188 -0.00000 -0.00003 -0.00059 -0.00062 0.00126 D9 0.00192 -0.00004 -0.00331 0.00300 -0.00031 0.00162 D10 -3.13462 -0.00002 -0.00084 0.00056 -0.00028 -3.13490 D11 3.13505 0.00001 -0.00146 0.00292 0.00146 3.13650 D12 -0.00149 0.00003 0.00100 0.00048 0.00149 -0.00001 D13 0.00717 -0.00003 0.00125 -0.00286 -0.00161 0.00556 D14 -3.13806 0.00011 0.00010 0.00207 0.00217 -3.13589 D15 -3.13945 -0.00005 -0.00120 -0.00044 -0.00164 -3.14109 D16 -0.00149 0.00009 -0.00235 0.00449 0.00214 0.00065 D17 -0.01399 0.00009 0.00172 0.00143 0.00315 -0.01085 D18 3.10346 0.00002 0.00044 0.00311 0.00356 3.10701 D19 3.13132 -0.00005 0.00290 -0.00363 -0.00072 3.13060 D20 -0.03441 -0.00012 0.00162 -0.00194 -0.00031 -0.03472 D21 0.01217 -0.00009 -0.00269 -0.00018 -0.00288 0.00929 D22 -3.12997 -0.00006 -0.00225 0.00134 -0.00091 -3.13089 D23 -3.10581 -0.00005 -0.00135 -0.00192 -0.00326 -3.10908 D24 0.03523 -0.00002 -0.00090 -0.00040 -0.00130 0.03394 D25 0.60962 0.00022 0.00628 0.01518 0.02146 0.63108 D26 2.76423 0.00012 0.01022 0.00955 0.01977 2.78401 D27 -1.51364 -0.00024 0.01257 0.00545 0.01801 -1.49562 D28 -2.55668 0.00016 0.00493 0.01695 0.02188 -2.53480 D29 -0.40206 0.00006 0.00887 0.01132 0.02020 -0.38187 D30 1.60325 -0.00030 0.01122 0.00722 0.01844 1.62169 D31 3.03224 -0.00021 -0.03625 0.00555 -0.03074 3.00150 D32 1.03052 0.00009 -0.03845 0.01507 -0.02335 1.00717 D33 -1.28260 -0.00015 -0.04934 0.00905 -0.04032 -1.32292 D34 0.89898 -0.00031 -0.03716 0.01017 -0.02700 0.87198 D35 -1.10274 -0.00001 -0.03936 0.01969 -0.01961 -1.12236 D36 2.86732 -0.00025 -0.05025 0.01367 -0.03658 2.83074 D37 -1.12771 0.00002 -0.04170 0.01419 -0.02753 -1.15524 D38 -3.12943 0.00032 -0.04390 0.02371 -0.02014 3.13361 D39 0.84063 0.00008 -0.05479 0.01769 -0.03711 0.80352 D40 -0.59731 0.00027 0.08343 0.00613 0.08965 -0.50766 D41 2.62029 0.00032 0.07558 0.02112 0.09678 2.71707 D42 1.43787 0.00028 0.08495 0.00860 0.09340 1.53126 D43 -1.62773 0.00032 0.07709 0.02359 0.10053 -1.52720 D44 -2.88942 -0.00011 0.07074 -0.00060 0.07021 -2.81921 D45 0.32817 -0.00007 0.06288 0.01439 0.07734 0.40551 Item Value Threshold Converged? Maximum Force 0.002001 0.000450 NO RMS Force 0.000393 0.000300 NO Maximum Displacement 0.233084 0.001800 NO RMS Displacement 0.035244 0.001200 NO Predicted change in Energy=-8.408430D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.005091 -0.265352 0.065204 2 6 0 0.056641 0.129758 1.397884 3 6 0 1.280389 0.481826 1.956347 4 6 0 2.438041 0.439649 1.185832 5 6 0 2.404124 0.053901 -0.155251 6 6 0 1.166636 -0.302929 -0.698202 7 1 0 1.114353 -0.616277 -1.735635 8 6 0 3.648251 0.043629 -1.024251 9 6 0 4.927176 -0.379493 -0.283664 10 1 0 5.738233 -0.494460 -1.032448 11 1 0 4.812846 -1.374696 0.156446 12 1 0 3.461824 -0.616984 -1.875815 13 1 0 3.378150 0.715671 1.653959 14 1 0 1.337442 0.785773 2.994988 15 1 0 -0.845954 0.157036 1.996567 16 1 0 -0.940848 -0.549866 -0.380905 17 1 0 3.795959 1.045677 -1.443954 18 5 0 5.597335 0.643744 0.673324 19 1 0 5.487183 1.814648 0.462933 20 1 0 6.294980 0.290531 1.574311 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390972 0.000000 3 C 2.400225 1.390465 0.000000 4 C 2.769851 2.410823 1.391270 0.000000 5 C 2.430202 2.815788 2.429969 1.395871 0.000000 6 C 1.390463 2.410992 2.770453 2.391124 1.397676 7 H 2.143976 3.390319 3.855402 3.376699 2.147151 8 C 3.815101 4.332877 3.831807 2.550667 1.517603 9 C 4.935752 5.177746 4.365612 3.004363 2.563223 10 H 5.841767 6.211011 5.455126 4.084677 3.490911 11 H 4.934924 5.140627 4.377736 3.160883 2.817799 12 H 3.979975 4.782259 4.544392 3.396805 2.128181 13 H 3.855395 3.382498 2.132304 1.085880 2.158682 14 H 3.385801 2.149778 1.083703 2.145732 3.405503 15 H 2.152405 1.083440 2.151381 3.394376 3.899226 16 H 1.083865 2.149643 3.385415 3.853661 3.406508 17 H 4.285678 4.785128 4.267091 3.021090 2.140462 18 B 5.698197 5.611458 4.506483 3.207095 3.351276 19 H 5.876897 5.762272 4.658735 3.422056 3.603836 20 H 6.492234 6.242904 5.032759 3.879320 4.264521 6 7 8 9 10 6 C 0.000000 7 H 1.084983 0.000000 8 C 2.526821 2.713334 0.000000 9 C 3.784093 4.086796 1.537254 0.000000 10 H 4.587800 4.678629 2.158155 1.109824 0.000000 11 H 3.895376 4.223034 2.182195 1.094165 1.744885 12 H 2.598710 2.351653 1.093766 2.176833 2.430703 13 H 3.385410 4.288147 2.774419 2.711687 3.775075 14 H 3.854101 4.939058 4.695199 4.999359 6.101327 15 H 3.394681 4.286040 5.416279 6.230276 7.276736 16 H 2.145494 2.462429 4.671827 5.871302 6.711014 17 H 3.047659 3.168308 1.096389 2.158016 2.512725 18 B 4.733748 5.242886 2.653455 1.553046 2.055485 19 H 4.949696 5.464863 2.954639 2.384381 2.762458 20 H 5.640604 6.214252 3.717345 2.402476 2.778735 11 12 13 14 15 11 H 0.000000 12 H 2.555283 0.000000 13 H 2.944577 3.773893 0.000000 14 H 4.980300 5.495948 2.442900 0.000000 15 H 6.144450 5.843919 4.274635 2.481808 0.000000 16 H 5.837302 4.650031 4.939231 4.286162 2.482153 17 H 3.074662 1.750025 3.143331 5.080951 5.845872 18 B 2.226362 3.556395 2.427262 4.853554 6.595743 19 H 3.274230 3.935054 2.659758 4.968927 6.723714 20 H 2.641977 4.555625 2.948726 5.180808 7.154653 16 17 18 19 20 16 H 0.000000 17 H 5.110105 0.000000 18 B 6.729335 2.808802 0.000000 19 H 6.900911 2.662287 1.194745 0.000000 20 H 7.542304 3.990648 1.192998 2.051982 0.000000 Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.370994 -0.754791 -0.061935 2 6 0 2.554838 0.623853 -0.080487 3 6 0 1.445630 1.459238 -0.008501 4 6 0 0.167527 0.917279 0.082961 5 6 0 -0.035444 -0.463462 0.111459 6 6 0 1.090250 -1.288036 0.031507 7 1 0 0.959234 -2.365033 0.041441 8 6 0 -1.417511 -1.073679 0.255145 9 6 0 -2.526216 -0.293126 -0.469189 10 1 0 -3.457787 -0.894749 -0.425214 11 1 0 -2.305667 -0.200962 -1.536926 12 1 0 -1.373019 -2.103985 -0.109290 13 1 0 -0.677543 1.597409 0.132089 14 1 0 1.572438 2.535318 -0.028132 15 1 0 3.551118 1.042765 -0.156531 16 1 0 3.226079 -1.417814 -0.125134 17 1 0 -1.667286 -1.139039 1.320701 18 5 0 -3.036500 1.026919 0.170375 19 1 0 -2.999010 1.165958 1.356410 20 1 0 -3.546466 1.881882 -0.487058 --------------------------------------------------------------------- Rotational constants (GHZ): 3.7141935 1.0773314 0.8654112 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 327 symmetry adapted cartesian basis functions of A symmetry. There are 309 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 394.1676169707 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+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= 1.62D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395864/Gau-62911.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.001108 0.000165 -0.001511 Ang= 0.22 deg. 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) = -336.403191635 A.U. after 10 cycles NFock= 10 Conv=0.68D-08 -V/T= 2.0047 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000119885 0.000003303 0.000046739 2 6 0.000006282 -0.000049770 -0.000091853 3 6 0.000026803 -0.000067125 -0.000190577 4 6 -0.000343640 0.000136400 0.000371915 5 6 0.000087787 0.000381914 -0.000110723 6 6 0.000318281 0.000000200 -0.000147253 7 1 -0.000033281 0.000047272 0.000001141 8 6 -0.000745589 -0.000402413 0.000528101 9 6 0.000820848 0.000250911 0.000344287 10 1 -0.000189149 -0.000255390 -0.000106013 11 1 0.000262924 -0.000131740 -0.000138761 12 1 0.000437556 -0.000060898 0.000237077 13 1 -0.000029909 0.000024054 -0.000105191 14 1 -0.000042617 0.000028615 0.000016920 15 1 0.000017005 -0.000023669 0.000003764 16 1 -0.000010192 0.000017080 -0.000002334 17 1 -0.000123564 0.000200029 0.000029358 18 5 -0.000620147 0.000017077 -0.000854506 19 1 0.000183997 0.000244884 0.000222710 20 1 0.000096489 -0.000360735 -0.000054801 ------------------------------------------------------------------- Cartesian Forces: Max 0.000854506 RMS 0.000271765 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002115646 RMS 0.000344846 Search for a local minimum. Step number 12 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 10 11 12 DE= -1.10D-04 DEPred=-8.41D-05 R= 1.31D+00 TightC=F SS= 1.41D+00 RLast= 2.43D-01 DXNew= 1.6560D+00 7.2792D-01 Trust test= 1.31D+00 RLast= 2.43D-01 DXMaxT set to 9.85D-01 ITU= 1 1 1 1 0 1 -1 1 -1 1 1 0 Eigenvalues --- 0.00141 0.00552 0.00637 0.01538 0.02158 Eigenvalues --- 0.02189 0.02199 0.02207 0.02209 0.02224 Eigenvalues --- 0.02264 0.02557 0.02973 0.03145 0.04081 Eigenvalues --- 0.05296 0.05435 0.09421 0.09679 0.13278 Eigenvalues --- 0.13518 0.14965 0.15992 0.16000 0.16001 Eigenvalues --- 0.16009 0.16031 0.16539 0.17471 0.21984 Eigenvalues --- 0.22058 0.23417 0.24663 0.25087 0.25379 Eigenvalues --- 0.26222 0.28586 0.31750 0.33477 0.34286 Eigenvalues --- 0.34485 0.34865 0.35344 0.35522 0.35534 Eigenvalues --- 0.35582 0.35942 0.37210 0.42891 0.43397 Eigenvalues --- 0.46485 0.46894 0.47058 0.47489 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 RFO step: Lambda=-6.92602549D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.46071 -0.35929 -0.10142 Iteration 1 RMS(Cart)= 0.02661262 RMS(Int)= 0.00041117 Iteration 2 RMS(Cart)= 0.00052539 RMS(Int)= 0.00003596 Iteration 3 RMS(Cart)= 0.00000027 RMS(Int)= 0.00003596 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62856 -0.00015 -0.00016 -0.00016 -0.00033 2.62823 R2 2.62759 0.00001 0.00012 0.00004 0.00016 2.62776 R3 2.04821 0.00001 0.00003 -0.00000 0.00003 2.04824 R4 2.62760 0.00000 0.00006 0.00022 0.00028 2.62788 R5 2.04740 -0.00001 -0.00001 0.00001 -0.00001 2.04740 R6 2.62912 -0.00003 -0.00002 -0.00005 -0.00007 2.62905 R7 2.04790 0.00002 0.00012 0.00000 0.00012 2.04802 R8 2.63781 0.00016 0.00107 -0.00031 0.00076 2.63858 R9 2.05202 -0.00007 -0.00117 0.00016 -0.00101 2.05101 R10 2.64123 -0.00009 -0.00065 0.00006 -0.00059 2.64064 R11 2.86785 -0.00001 0.00138 -0.00149 -0.00011 2.86774 R12 2.05032 -0.00001 0.00004 -0.00000 0.00003 2.05035 R13 2.90499 0.00024 -0.00094 -0.00041 -0.00134 2.90365 R14 2.06692 -0.00022 0.00025 -0.00053 -0.00028 2.06664 R15 2.07187 0.00015 -0.00062 0.00055 -0.00007 2.07181 R16 2.09726 -0.00004 0.00212 -0.00034 0.00178 2.09905 R17 2.06767 0.00004 0.00047 0.00006 0.00054 2.06821 R18 2.93483 -0.00063 -0.00211 -0.00164 -0.00376 2.93108 R19 2.25774 0.00018 -0.00006 0.00061 0.00055 2.25829 R20 2.25444 0.00012 -0.00038 0.00054 0.00017 2.25461 A1 2.09756 -0.00008 0.00007 -0.00048 -0.00040 2.09716 A2 2.09584 0.00003 -0.00001 0.00027 0.00026 2.09610 A3 2.08977 0.00004 -0.00006 0.00021 0.00014 2.08992 A4 2.08213 0.00002 -0.00003 0.00011 0.00007 2.08221 A5 2.10099 -0.00000 -0.00019 0.00001 -0.00019 2.10080 A6 2.10005 -0.00001 0.00024 -0.00011 0.00012 2.10017 A7 2.09694 0.00010 0.00031 0.00045 0.00076 2.09770 A8 2.09704 -0.00009 -0.00024 -0.00032 -0.00056 2.09648 A9 2.08919 -0.00001 -0.00007 -0.00013 -0.00020 2.08900 A10 2.11793 -0.00011 -0.00063 -0.00071 -0.00134 2.11660 A11 2.06454 0.00013 0.00181 0.00129 0.00310 2.06764 A12 2.10072 -0.00002 -0.00118 -0.00059 -0.00177 2.09895 A13 2.05475 -0.00006 0.00030 0.00045 0.00075 2.05551 A14 2.13186 0.00110 -0.00088 0.00246 0.00157 2.13344 A15 2.09633 -0.00104 0.00058 -0.00293 -0.00235 2.09397 A16 2.11700 0.00014 -0.00001 0.00018 0.00018 2.11717 A17 2.08578 -0.00010 -0.00005 -0.00030 -0.00035 2.08543 A18 2.08041 -0.00004 0.00005 0.00012 0.00017 2.08058 A19 1.99110 0.00212 -0.00179 0.00677 0.00498 1.99607 A20 1.88617 -0.00040 -0.00105 0.00057 -0.00047 1.88570 A21 1.90018 -0.00079 0.00096 -0.00229 -0.00133 1.89884 A22 1.92905 -0.00106 0.00140 -0.00520 -0.00380 1.92524 A23 1.90064 -0.00034 0.00093 -0.00064 0.00028 1.90093 A24 1.85140 0.00036 -0.00035 0.00039 0.00003 1.85143 A25 1.88753 -0.00030 0.00421 -0.00350 0.00084 1.88837 A26 1.93606 0.00006 0.00072 0.00143 0.00204 1.93811 A27 2.06521 0.00032 0.01072 0.00066 0.01130 2.07651 A28 1.82711 -0.00011 -0.00489 -0.00239 -0.00736 1.81976 A29 1.74025 0.00008 -0.01214 0.00197 -0.01019 1.73006 A30 1.97850 -0.00014 -0.00144 0.00092 -0.00072 1.97778 A31 2.09141 0.00075 0.00101 0.00472 0.00573 2.09715 A32 2.12075 -0.00077 -0.00215 -0.00451 -0.00667 2.11408 A33 2.06812 0.00001 0.00099 -0.00012 0.00087 2.06899 D1 -0.00314 0.00003 0.00060 0.00089 0.00149 -0.00165 D2 -3.13803 0.00001 -0.00049 0.00047 -0.00001 -3.13804 D3 3.13331 0.00003 0.00051 0.00083 0.00134 3.13464 D4 -0.00158 0.00001 -0.00058 0.00041 -0.00017 -0.00174 D5 -0.00244 0.00000 0.00059 -0.00031 0.00028 -0.00216 D6 3.13773 0.00001 -0.00038 0.00035 -0.00003 3.13769 D7 -3.13891 0.00000 0.00068 -0.00025 0.00044 -3.13847 D8 0.00126 0.00001 -0.00029 0.00041 0.00012 0.00138 D9 0.00162 -0.00003 -0.00062 -0.00038 -0.00099 0.00062 D10 -3.13490 -0.00004 -0.00025 -0.00188 -0.00213 -3.13702 D11 3.13650 -0.00001 0.00046 0.00005 0.00051 3.13701 D12 -0.00001 -0.00002 0.00083 -0.00145 -0.00062 -0.00063 D13 0.00556 -0.00001 -0.00056 -0.00075 -0.00131 0.00425 D14 -3.13589 -0.00003 0.00101 -0.00285 -0.00183 -3.13772 D15 -3.14109 0.00000 -0.00093 0.00074 -0.00018 -3.14127 D16 0.00065 -0.00001 0.00065 -0.00135 -0.00070 -0.00006 D17 -0.01085 0.00004 0.00170 0.00131 0.00301 -0.00784 D18 3.10701 -0.00001 0.00170 0.00018 0.00188 3.10889 D19 3.13060 0.00006 0.00009 0.00345 0.00354 3.13414 D20 -0.03472 0.00000 0.00009 0.00232 0.00241 -0.03231 D21 0.00929 -0.00004 -0.00171 -0.00078 -0.00249 0.00680 D22 -3.13089 -0.00005 -0.00074 -0.00143 -0.00217 -3.13306 D23 -3.10908 -0.00002 -0.00170 0.00025 -0.00144 -3.11052 D24 0.03394 -0.00002 -0.00073 -0.00040 -0.00113 0.03281 D25 0.63108 0.00028 0.01079 0.01104 0.02182 0.65290 D26 2.78401 0.00006 0.01058 0.00938 0.01996 2.80397 D27 -1.49562 -0.00013 0.01011 0.00895 0.01906 -1.47657 D28 -2.53480 0.00024 0.01079 0.00993 0.02071 -2.51409 D29 -0.38187 0.00002 0.01058 0.00827 0.01885 -0.36302 D30 1.62169 -0.00018 0.01011 0.00784 0.01794 1.63963 D31 3.00150 -0.00014 -0.01938 -0.00185 -0.02126 2.98024 D32 1.00717 0.00012 -0.01629 0.00223 -0.01402 0.99315 D33 -1.32292 -0.00007 -0.02568 -0.00146 -0.02716 -1.35008 D34 0.87198 -0.00034 -0.01779 -0.00351 -0.02132 0.85066 D35 -1.12236 -0.00007 -0.01470 0.00057 -0.01408 -1.13644 D36 2.83074 -0.00026 -0.02409 -0.00312 -0.02722 2.80352 D37 -1.15524 0.00003 -0.01868 -0.00066 -0.01937 -1.17461 D38 3.13361 0.00029 -0.01560 0.00341 -0.01214 3.12147 D39 0.80352 0.00011 -0.02498 -0.00027 -0.02527 0.77825 D40 -0.50766 0.00013 0.05331 0.00029 0.05366 -0.45399 D41 2.71707 0.00021 0.05546 -0.00094 0.05458 2.77165 D42 1.53126 -0.00003 0.05525 -0.00233 0.05282 1.58408 D43 -1.52720 0.00005 0.05741 -0.00356 0.05374 -1.47346 D44 -2.81921 -0.00015 0.04253 -0.00370 0.03887 -2.78034 D45 0.40551 -0.00008 0.04468 -0.00493 0.03979 0.44531 Item Value Threshold Converged? Maximum Force 0.002116 0.000450 NO RMS Force 0.000345 0.000300 NO Maximum Displacement 0.148110 0.001800 NO RMS Displacement 0.026724 0.001200 NO Predicted change in Energy=-3.509571D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.002124 -0.278620 0.062881 2 6 0 0.043902 0.123664 1.393573 3 6 0 1.261548 0.491816 1.955366 4 6 0 2.423525 0.457544 1.191056 5 6 0 2.399039 0.061874 -0.147760 6 6 0 1.167795 -0.308974 -0.694692 7 1 0 1.123236 -0.628087 -1.730746 8 6 0 3.645682 0.056102 -1.013085 9 6 0 4.924245 -0.378375 -0.279961 10 1 0 5.729257 -0.508656 -1.034142 11 1 0 4.805318 -1.372529 0.162007 12 1 0 3.459622 -0.596361 -1.870798 13 1 0 3.359112 0.747203 1.658766 14 1 0 1.310044 0.803387 2.992248 15 1 0 -0.861725 0.145441 1.987878 16 1 0 -0.938925 -0.574462 -0.386230 17 1 0 3.795545 1.061683 -1.423376 18 5 0 5.630514 0.631686 0.661709 19 1 0 5.504638 1.806792 0.484544 20 1 0 6.373356 0.260655 1.518434 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390798 0.000000 3 C 2.400254 1.390615 0.000000 4 C 2.770902 2.411450 1.391234 0.000000 5 C 2.430125 2.815351 2.429377 1.396275 0.000000 6 C 1.390549 2.410635 2.769993 2.391747 1.397364 7 H 2.143856 3.389906 3.854962 3.377318 2.146990 8 C 3.813824 4.332365 3.832184 2.552070 1.517543 9 C 4.935055 5.183677 4.378272 3.019314 2.566702 10 H 5.835789 6.214249 5.467954 4.100355 3.493068 11 H 4.927184 5.140665 4.387508 3.175067 2.818447 12 H 3.974213 4.779299 4.544798 3.399878 2.127668 13 H 3.855973 3.383747 2.133768 1.085346 2.157533 14 H 3.385644 2.149628 1.083768 2.145632 3.405202 15 H 2.152133 1.083436 2.151586 3.394879 3.898784 16 H 1.083880 2.149657 3.385572 3.854729 3.406435 17 H 4.288987 4.784339 4.261664 3.013748 2.139402 18 B 5.732890 5.657203 4.558616 3.255045 3.379698 19 H 5.899526 5.786095 4.679348 3.436989 3.617913 20 H 6.557595 6.332168 5.135653 3.968263 4.314037 6 7 8 9 10 6 C 0.000000 7 H 1.085001 0.000000 8 C 2.524793 2.710329 0.000000 9 C 3.779912 4.076126 1.536543 0.000000 10 H 4.578431 4.659930 2.158861 1.110768 0.000000 11 H 3.885442 4.206475 2.183251 1.094450 1.740894 12 H 2.591966 2.340795 1.093618 2.173339 2.420522 13 H 3.384692 4.287114 2.774622 2.734087 3.800858 14 H 3.853714 4.938693 4.696416 5.016609 6.120679 15 H 3.394352 4.285625 5.415762 6.236580 7.280212 16 H 2.145671 2.462338 4.670030 5.867411 6.699908 17 H 3.052007 3.176638 1.096353 2.157575 2.521251 18 B 4.758207 5.256085 2.660036 1.551059 2.045982 19 H 4.967422 5.480222 2.960326 2.386689 2.778158 20 H 5.685092 6.237852 3.727014 2.396353 2.742690 11 12 13 14 15 11 H 0.000000 12 H 2.558443 0.000000 13 H 2.970701 3.777974 0.000000 14 H 4.996180 5.498109 2.445406 0.000000 15 H 6.144381 5.840693 4.276201 2.481579 0.000000 16 H 5.825273 4.642375 4.939830 4.286075 2.482057 17 H 3.075462 1.749897 3.128733 5.073673 5.845196 18 B 2.224304 3.554499 2.483291 4.911960 6.644120 19 H 3.271263 3.937623 2.665485 4.988990 6.749125 20 H 2.639305 4.550958 3.056484 5.301303 7.251211 16 17 18 19 20 16 H 0.000000 17 H 5.115452 0.000000 18 B 6.760954 2.810621 0.000000 19 H 6.924459 2.667649 1.195035 0.000000 20 H 7.602277 3.992618 1.193086 2.052836 0.000000 Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.372401 -0.759176 -0.070323 2 6 0 2.563181 0.618371 -0.087282 3 6 0 1.458833 1.459455 -0.004804 4 6 0 0.178199 0.924952 0.094278 5 6 0 -0.031246 -0.455312 0.118519 6 6 0 1.089257 -1.285550 0.030175 7 1 0 0.952708 -2.361890 0.038757 8 6 0 -1.414341 -1.061695 0.267794 9 6 0 -2.524744 -0.296900 -0.469132 10 1 0 -3.450021 -0.910496 -0.434934 11 1 0 -2.299236 -0.208264 -1.536423 12 1 0 -1.369895 -2.096879 -0.082088 13 1 0 -0.663938 1.607074 0.153373 14 1 0 1.591875 2.534902 -0.021131 15 1 0 3.561173 1.032137 -0.168785 16 1 0 3.223477 -1.426675 -0.140385 17 1 0 -1.664785 -1.112018 1.333972 18 5 0 -3.075125 1.013010 0.152960 19 1 0 -3.016743 1.187669 1.333720 20 1 0 -3.638235 1.824520 -0.516228 --------------------------------------------------------------------- Rotational constants (GHZ): 3.7329865 1.0674782 0.8603490 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 327 symmetry adapted cartesian basis functions of A symmetry. There are 309 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 393.7851880927 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+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= 1.67D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395864/Gau-62911.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.001748 0.000057 -0.000393 Ang= 0.21 deg. 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) = -336.403233215 A.U. after 11 cycles NFock= 11 Conv=0.29D-08 -V/T= 2.0047 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000110177 -0.000014051 0.000061153 2 6 0.000002117 0.000032601 -0.000100291 3 6 0.000094091 -0.000001929 -0.000074372 4 6 -0.000289712 -0.000104383 0.000022728 5 6 0.000153971 0.000295410 -0.000134317 6 6 0.000091936 -0.000120104 -0.000112420 7 1 -0.000005068 0.000027733 0.000022125 8 6 -0.000653436 -0.000214562 0.000422110 9 6 0.000938622 -0.000109588 0.000098942 10 1 -0.000260215 -0.000163804 -0.000132922 11 1 0.000192633 -0.000071439 -0.000058313 12 1 0.000171597 0.000011138 0.000143109 13 1 0.000029519 0.000093396 -0.000016946 14 1 -0.000031778 0.000002866 0.000007118 15 1 0.000027163 -0.000021562 0.000034030 16 1 -0.000006807 0.000019266 0.000007494 17 1 0.000014337 0.000194585 -0.000033707 18 5 -0.000742881 0.000325727 -0.000241098 19 1 0.000321146 0.000073541 0.000118718 20 1 0.000062940 -0.000254840 -0.000033139 ------------------------------------------------------------------- Cartesian Forces: Max 0.000938622 RMS 0.000224587 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001092786 RMS 0.000186728 Search for a local minimum. Step number 13 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 11 12 13 DE= -4.16D-05 DEPred=-3.51D-05 R= 1.18D+00 TightC=F SS= 1.41D+00 RLast= 1.46D-01 DXNew= 1.6560D+00 4.3922D-01 Trust test= 1.18D+00 RLast= 1.46D-01 DXMaxT set to 9.85D-01 ITU= 1 1 1 1 1 0 1 -1 1 -1 1 1 0 Eigenvalues --- 0.00153 0.00569 0.00667 0.01536 0.02158 Eigenvalues --- 0.02192 0.02200 0.02208 0.02212 0.02225 Eigenvalues --- 0.02273 0.02554 0.02958 0.03173 0.04059 Eigenvalues --- 0.05205 0.05377 0.09395 0.09754 0.13266 Eigenvalues --- 0.13516 0.14582 0.15923 0.16000 0.16002 Eigenvalues --- 0.16005 0.16011 0.16508 0.17549 0.21987 Eigenvalues --- 0.22066 0.22961 0.24591 0.25088 0.25383 Eigenvalues --- 0.26226 0.28525 0.29883 0.33060 0.33909 Eigenvalues --- 0.34488 0.34678 0.34933 0.35353 0.35524 Eigenvalues --- 0.35534 0.35586 0.36021 0.42782 0.43485 Eigenvalues --- 0.46430 0.46941 0.47067 0.47486 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 11 10 RFO step: Lambda=-2.25812497D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.27673 -1.76221 0.18219 0.30328 Iteration 1 RMS(Cart)= 0.01671185 RMS(Int)= 0.00009851 Iteration 2 RMS(Cart)= 0.00012188 RMS(Int)= 0.00005473 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00005473 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62823 -0.00007 -0.00027 0.00018 -0.00009 2.62813 R2 2.62776 0.00008 0.00003 0.00019 0.00023 2.62799 R3 2.04824 -0.00000 0.00001 -0.00003 -0.00002 2.04822 R4 2.62788 -0.00001 0.00031 -0.00027 0.00004 2.62792 R5 2.04740 -0.00000 0.00001 -0.00003 -0.00003 2.04737 R6 2.62905 -0.00009 -0.00004 -0.00021 -0.00025 2.62880 R7 2.04802 0.00001 -0.00000 0.00004 0.00004 2.04806 R8 2.63858 -0.00005 -0.00032 -0.00004 -0.00036 2.63822 R9 2.05101 0.00004 0.00022 0.00042 0.00064 2.05165 R10 2.64064 0.00007 0.00009 0.00014 0.00023 2.64087 R11 2.86774 -0.00012 -0.00203 -0.00002 -0.00205 2.86569 R12 2.05035 -0.00003 -0.00001 -0.00013 -0.00015 2.05021 R13 2.90365 0.00037 0.00160 0.00127 0.00287 2.90651 R14 2.06664 -0.00015 -0.00075 0.00015 -0.00061 2.06603 R15 2.07181 0.00019 0.00056 0.00015 0.00071 2.07252 R16 2.09905 -0.00008 -0.00089 0.00010 -0.00078 2.09826 R17 2.06821 0.00002 0.00005 0.00000 0.00005 2.06826 R18 2.93108 -0.00016 -0.00191 0.00123 -0.00068 2.93040 R19 2.25829 0.00002 0.00088 -0.00072 0.00015 2.25844 R20 2.25461 0.00009 0.00080 0.00005 0.00085 2.25545 A1 2.09716 -0.00006 -0.00067 0.00031 -0.00035 2.09680 A2 2.09610 0.00002 0.00036 -0.00024 0.00011 2.09622 A3 2.08992 0.00004 0.00031 -0.00007 0.00024 2.09016 A4 2.08221 0.00002 0.00011 0.00016 0.00028 2.08248 A5 2.10080 0.00002 -0.00004 0.00028 0.00024 2.10104 A6 2.10017 -0.00005 -0.00008 -0.00044 -0.00052 2.09965 A7 2.09770 0.00004 0.00067 -0.00059 0.00008 2.09778 A8 2.09648 -0.00005 -0.00045 0.00009 -0.00035 2.09612 A9 2.08900 0.00001 -0.00021 0.00049 0.00028 2.08927 A10 2.11660 0.00002 -0.00098 0.00077 -0.00021 2.11639 A11 2.06764 0.00000 0.00166 -0.00080 0.00086 2.06849 A12 2.09895 -0.00002 -0.00069 0.00004 -0.00065 2.09830 A13 2.05551 -0.00005 0.00049 -0.00019 0.00031 2.05582 A14 2.13344 0.00039 0.00402 -0.00270 0.00132 2.13476 A15 2.09397 -0.00034 -0.00454 0.00288 -0.00165 2.09232 A16 2.11717 0.00003 0.00037 -0.00046 -0.00009 2.11708 A17 2.08543 -0.00002 -0.00051 0.00050 -0.00001 2.08542 A18 2.08058 -0.00001 0.00014 -0.00003 0.00010 2.08068 A19 1.99607 0.00109 0.01127 -0.00447 0.00679 2.00287 A20 1.88570 -0.00024 -0.00013 0.00034 0.00023 1.88592 A21 1.89884 -0.00037 -0.00314 0.00159 -0.00157 1.89728 A22 1.92524 -0.00052 -0.00842 0.00332 -0.00511 1.92014 A23 1.90093 -0.00020 -0.00061 -0.00021 -0.00082 1.90010 A24 1.85143 0.00018 0.00032 -0.00028 0.00003 1.85146 A25 1.88837 -0.00024 -0.00583 0.00056 -0.00547 1.88290 A26 1.93811 0.00009 0.00068 -0.00061 0.00020 1.93831 A27 2.07651 0.00009 0.00168 -0.00049 0.00130 2.07781 A28 1.81976 -0.00007 -0.00308 0.00158 -0.00137 1.81839 A29 1.73006 0.00022 0.00469 0.00164 0.00640 1.73646 A30 1.97778 -0.00011 0.00031 -0.00184 -0.00126 1.97652 A31 2.09715 0.00062 0.00589 -0.00033 0.00555 2.10270 A32 2.11408 -0.00059 -0.00523 0.00049 -0.00474 2.10934 A33 2.06899 -0.00005 -0.00074 -0.00038 -0.00112 2.06786 D1 -0.00165 0.00000 0.00062 0.00034 0.00096 -0.00069 D2 -3.13804 0.00001 0.00036 0.00044 0.00080 -3.13724 D3 3.13464 0.00001 0.00044 0.00051 0.00096 3.13560 D4 -0.00174 0.00002 0.00018 0.00062 0.00080 -0.00095 D5 -0.00216 -0.00000 -0.00045 0.00026 -0.00020 -0.00236 D6 3.13769 0.00001 0.00029 -0.00020 0.00008 3.13778 D7 -3.13847 -0.00001 -0.00028 0.00008 -0.00020 -3.13867 D8 0.00138 0.00000 0.00046 -0.00038 0.00008 0.00146 D9 0.00062 -0.00000 0.00031 -0.00097 -0.00066 -0.00004 D10 -3.13702 -0.00001 -0.00221 0.00111 -0.00111 -3.13813 D11 3.13701 -0.00001 0.00057 -0.00107 -0.00050 3.13651 D12 -0.00063 -0.00002 -0.00195 0.00100 -0.00095 -0.00158 D13 0.00425 0.00001 -0.00143 0.00103 -0.00040 0.00385 D14 -3.13772 -0.00004 -0.00343 0.00083 -0.00261 -3.14033 D15 -3.14127 0.00001 0.00108 -0.00104 0.00004 -3.14122 D16 -0.00006 -0.00004 -0.00092 -0.00123 -0.00216 -0.00222 D17 -0.00784 -0.00000 0.00157 -0.00043 0.00114 -0.00670 D18 3.10889 -0.00002 0.00048 -0.00035 0.00013 3.10902 D19 3.13414 0.00005 0.00362 -0.00023 0.00338 3.13752 D20 -0.03231 0.00003 0.00253 -0.00015 0.00237 -0.02994 D21 0.00680 0.00000 -0.00062 -0.00021 -0.00084 0.00596 D22 -3.13306 -0.00001 -0.00136 0.00025 -0.00112 -3.13418 D23 -3.11052 0.00000 0.00032 -0.00021 0.00010 -3.11042 D24 0.03281 -0.00001 -0.00042 0.00025 -0.00018 0.03263 D25 0.65290 0.00017 0.01475 0.00546 0.02020 0.67310 D26 2.80397 0.00007 0.01149 0.00694 0.01843 2.82240 D27 -1.47657 -0.00004 0.01017 0.00761 0.01778 -1.45879 D28 -2.51409 0.00017 0.01370 0.00550 0.01920 -2.49488 D29 -0.36302 0.00006 0.01044 0.00698 0.01743 -0.34559 D30 1.63963 -0.00004 0.00913 0.00765 0.01678 1.65641 D31 2.98024 -0.00013 0.00338 -0.00101 0.00241 2.98266 D32 0.99315 0.00004 0.00998 -0.00289 0.00702 1.00017 D33 -1.35008 0.00003 0.00613 0.00123 0.00736 -1.34272 D34 0.85066 -0.00020 0.00188 -0.00078 0.00115 0.85181 D35 -1.13644 -0.00003 0.00848 -0.00266 0.00576 -1.13068 D36 2.80352 -0.00005 0.00463 0.00145 0.00610 2.80962 D37 -1.17461 -0.00001 0.00658 -0.00218 0.00444 -1.17017 D38 3.12147 0.00016 0.01317 -0.00406 0.00905 3.13052 D39 0.77825 0.00015 0.00933 0.00005 0.00939 0.78764 D40 -0.45399 -0.00005 -0.01091 -0.00594 -0.01695 -0.47094 D41 2.77165 0.00010 -0.00982 -0.00274 -0.01265 2.75900 D42 1.58408 -0.00015 -0.01446 -0.00431 -0.01859 1.56549 D43 -1.47346 0.00000 -0.01337 -0.00111 -0.01429 -1.48775 D44 -2.78034 -0.00016 -0.01490 -0.00227 -0.01725 -2.79759 D45 0.44531 -0.00000 -0.01380 0.00093 -0.01296 0.43235 Item Value Threshold Converged? Maximum Force 0.001093 0.000450 NO RMS Force 0.000187 0.000300 YES Maximum Displacement 0.062400 0.001800 NO RMS Displacement 0.016742 0.001200 NO Predicted change in Energy=-1.090844D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.003435 -0.291375 0.065737 2 6 0 0.040589 0.121692 1.393207 3 6 0 1.254284 0.505306 1.953250 4 6 0 2.417368 0.474945 1.190704 5 6 0 2.397867 0.067438 -0.144441 6 6 0 1.170442 -0.318068 -0.690136 7 1 0 1.129891 -0.645533 -1.723665 8 6 0 3.643490 0.064516 -1.009349 9 6 0 4.927560 -0.378417 -0.287818 10 1 0 5.723882 -0.498920 -1.052171 11 1 0 4.812891 -1.379210 0.140140 12 1 0 3.456310 -0.582064 -1.870857 13 1 0 3.350100 0.779077 1.655710 14 1 0 1.298348 0.826323 2.987466 15 1 0 -0.865517 0.140182 1.986869 16 1 0 -0.934657 -0.598396 -0.382029 17 1 0 3.793555 1.073025 -1.413341 18 5 0 5.637095 0.617432 0.665866 19 1 0 5.526870 1.796197 0.502566 20 1 0 6.374048 0.227635 1.519963 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390749 0.000000 3 C 2.400422 1.390633 0.000000 4 C 2.771258 2.411404 1.391101 0.000000 5 C 2.430273 2.814972 2.428954 1.396085 0.000000 6 C 1.390670 2.410451 2.769921 2.391914 1.397487 7 H 2.143896 3.389706 3.854816 3.377368 2.147100 8 C 3.812148 4.330871 3.831396 2.551874 1.516460 9 C 4.937569 5.192151 4.392756 3.035674 2.572681 10 H 5.832350 6.218107 5.478899 4.112413 3.493867 11 H 4.931510 5.157300 4.416157 3.206260 2.829508 12 H 3.969540 4.776666 4.544786 3.401444 2.126656 13 H 3.856689 3.384365 2.134462 1.085687 2.157248 14 H 3.385639 2.149447 1.083788 2.145700 3.404951 15 H 2.152223 1.083422 2.151279 3.394595 3.898391 16 H 1.083869 2.149673 3.385727 3.855077 3.406685 17 H 4.291185 4.781893 4.254896 3.005435 2.137582 18 B 5.737962 5.665303 4.569351 3.265333 3.384034 19 H 5.920905 5.804868 4.693174 3.447934 3.632890 20 H 6.555064 6.335613 5.145564 3.978051 4.313458 6 7 8 9 10 6 C 0.000000 7 H 1.084924 0.000000 8 C 2.522744 2.707877 0.000000 9 C 3.779078 4.068820 1.538061 0.000000 10 H 4.571388 4.645121 2.155765 1.110354 0.000000 11 H 3.883660 4.192438 2.184758 1.094478 1.739662 12 H 2.586308 2.331935 1.093297 2.170728 2.412269 13 H 3.384912 4.287076 2.774746 2.757802 3.821091 14 H 3.853667 4.938572 4.696230 5.034885 6.136798 15 H 3.394330 4.285681 5.414258 6.245229 7.284531 16 H 2.145916 2.462635 4.668235 5.867099 6.692916 17 H 3.055959 3.185098 1.096731 2.158577 2.515475 18 B 4.760766 5.255457 2.662052 1.550700 2.050713 19 H 4.987096 5.500144 2.971823 2.390153 2.779134 20 H 5.679775 6.227738 3.725583 2.393261 2.750722 11 12 13 14 15 11 H 0.000000 12 H 2.553402 0.000000 13 H 3.015777 3.781621 0.000000 14 H 5.032261 5.499423 2.446527 0.000000 15 H 6.161434 5.837968 4.276597 2.480785 0.000000 16 H 5.823799 4.636536 4.940542 4.285981 2.482328 17 H 3.076655 1.749964 3.114825 5.064980 5.842822 18 B 2.223124 3.553811 2.497252 4.925260 6.652577 19 H 3.274802 3.946706 2.665071 4.999579 6.768172 20 H 2.631173 4.546038 3.076813 5.317398 7.255133 16 17 18 19 20 16 H 0.000000 17 H 5.119887 0.000000 18 B 6.764928 2.815902 0.000000 19 H 6.947512 2.682921 1.195116 0.000000 20 H 7.597175 3.997236 1.193534 2.052606 0.000000 Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.370656 -0.763422 -0.079713 2 6 0 2.566300 0.613432 -0.093089 3 6 0 1.465831 1.458503 0.000095 4 6 0 0.183860 0.928770 0.105437 5 6 0 -0.030694 -0.450592 0.124945 6 6 0 1.085953 -1.285116 0.026759 7 1 0 0.945214 -2.360857 0.032577 8 6 0 -1.413315 -1.053767 0.280480 9 6 0 -2.530391 -0.304866 -0.465791 10 1 0 -3.449804 -0.925328 -0.414889 11 1 0 -2.311438 -0.237106 -1.536002 12 1 0 -1.369559 -2.092896 -0.056555 13 1 0 -0.655765 1.613497 0.175408 14 1 0 1.603423 2.533450 -0.012344 15 1 0 3.565095 1.024128 -0.179935 16 1 0 3.218791 -1.433820 -0.157207 17 1 0 -1.662864 -1.090830 1.347799 18 5 0 -3.080193 1.016447 0.131302 19 1 0 -3.034525 1.214621 1.308988 20 1 0 -3.636803 1.815239 -0.559089 --------------------------------------------------------------------- Rotational constants (GHZ): 3.7328107 1.0649036 0.8588476 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 327 symmetry adapted cartesian basis functions of A symmetry. There are 309 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 393.6198299773 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+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= 1.70D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395864/Gau-62911.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999998 0.002020 -0.000052 0.000491 Ang= 0.24 deg. 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) = -336.403251490 A.U. after 10 cycles NFock= 10 Conv=0.31D-08 -V/T= 2.0047 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000017784 -0.000003010 0.000085639 2 6 -0.000050750 0.000025846 -0.000076863 3 6 0.000101356 0.000005402 0.000012424 4 6 0.000066265 0.000021947 0.000119638 5 6 -0.000113795 -0.000113323 -0.000115763 6 6 0.000022659 -0.000098596 0.000097080 7 1 0.000008298 0.000003945 0.000000084 8 6 0.000198606 0.000092161 -0.000085183 9 6 -0.000255162 -0.000067173 -0.000046850 10 1 0.000077663 0.000052226 0.000091951 11 1 -0.000074569 0.000012586 0.000037788 12 1 -0.000079909 0.000059438 -0.000062164 13 1 -0.000080877 0.000010423 -0.000064790 14 1 -0.000003903 -0.000006083 -0.000005380 15 1 -0.000008117 -0.000005879 0.000003791 16 1 -0.000003708 0.000005196 0.000004484 17 1 0.000115146 -0.000014273 0.000003048 18 5 0.000180700 0.000059651 -0.000042184 19 1 -0.000057514 -0.000058155 0.000066991 20 1 -0.000024605 0.000017673 -0.000023741 ------------------------------------------------------------------- Cartesian Forces: Max 0.000255162 RMS 0.000075913 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000391240 RMS 0.000071030 Search for a local minimum. Step number 14 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 11 12 13 14 DE= -1.83D-05 DEPred=-1.09D-06 R= 1.68D+01 TightC=F SS= 1.41D+00 RLast= 6.42D-02 DXNew= 1.6560D+00 1.9251D-01 Trust test= 1.68D+01 RLast= 6.42D-02 DXMaxT set to 9.85D-01 ITU= 1 1 1 1 1 1 0 1 -1 1 -1 1 1 0 Eigenvalues --- 0.00128 0.00379 0.00638 0.01548 0.02153 Eigenvalues --- 0.02186 0.02195 0.02202 0.02208 0.02224 Eigenvalues --- 0.02263 0.02554 0.02981 0.03166 0.04006 Eigenvalues --- 0.05237 0.05385 0.09388 0.09797 0.13137 Eigenvalues --- 0.13628 0.14067 0.15672 0.15998 0.16001 Eigenvalues --- 0.16005 0.16014 0.16218 0.16752 0.21987 Eigenvalues --- 0.22074 0.23314 0.24251 0.25086 0.25321 Eigenvalues --- 0.26418 0.28577 0.31877 0.33697 0.34417 Eigenvalues --- 0.34472 0.34871 0.35349 0.35523 0.35533 Eigenvalues --- 0.35579 0.35972 0.37927 0.42949 0.43754 Eigenvalues --- 0.46454 0.46944 0.47105 0.47547 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 14 13 12 11 10 RFO step: Lambda=-1.57392454D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.88356 0.95317 -0.98263 0.01639 0.12951 Iteration 1 RMS(Cart)= 0.01038878 RMS(Int)= 0.00005183 Iteration 2 RMS(Cart)= 0.00006260 RMS(Int)= 0.00001579 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001579 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62813 -0.00005 -0.00023 0.00010 -0.00013 2.62800 R2 2.62799 0.00006 0.00005 0.00006 0.00011 2.62809 R3 2.04822 -0.00000 0.00002 -0.00001 0.00001 2.04822 R4 2.62792 0.00004 0.00022 -0.00011 0.00010 2.62802 R5 2.04737 0.00001 0.00000 -0.00000 0.00000 2.04737 R6 2.62880 -0.00006 -0.00001 -0.00007 -0.00008 2.62872 R7 2.04806 -0.00001 0.00005 -0.00001 0.00004 2.04810 R8 2.63822 0.00005 0.00026 0.00001 0.00027 2.63849 R9 2.05165 -0.00009 -0.00041 0.00013 -0.00028 2.05137 R10 2.64087 -0.00002 -0.00024 0.00005 -0.00018 2.64068 R11 2.86569 0.00010 -0.00051 0.00047 -0.00003 2.86566 R12 2.05021 -0.00000 0.00002 -0.00003 -0.00001 2.05020 R13 2.90651 -0.00009 -0.00001 -0.00012 -0.00013 2.90638 R14 2.06603 0.00003 -0.00031 0.00023 -0.00008 2.06595 R15 2.07252 0.00000 0.00005 -0.00007 -0.00002 2.07250 R16 2.09826 -0.00001 0.00045 0.00012 0.00058 2.09884 R17 2.06826 0.00001 0.00023 -0.00006 0.00017 2.06843 R18 2.93040 0.00006 -0.00207 0.00102 -0.00105 2.92935 R19 2.25844 -0.00006 0.00052 -0.00046 0.00006 2.25850 R20 2.25545 -0.00004 0.00025 -0.00018 0.00008 2.25553 A1 2.09680 0.00002 -0.00036 0.00026 -0.00010 2.09671 A2 2.09622 -0.00002 0.00022 -0.00017 0.00005 2.09626 A3 2.09016 -0.00000 0.00014 -0.00009 0.00005 2.09020 A4 2.08248 -0.00001 0.00003 0.00000 0.00003 2.08252 A5 2.10104 0.00000 -0.00013 0.00010 -0.00003 2.10101 A6 2.09965 0.00001 0.00010 -0.00010 -0.00000 2.09965 A7 2.09778 -0.00001 0.00054 -0.00037 0.00017 2.09795 A8 2.09612 0.00000 -0.00034 0.00016 -0.00018 2.09595 A9 2.08927 0.00001 -0.00019 0.00020 0.00001 2.08928 A10 2.11639 0.00004 -0.00086 0.00055 -0.00031 2.11608 A11 2.06849 -0.00000 0.00173 -0.00083 0.00090 2.06939 A12 2.09830 -0.00003 -0.00087 0.00028 -0.00058 2.09771 A13 2.05582 -0.00003 0.00043 -0.00025 0.00018 2.05599 A14 2.13476 -0.00023 0.00198 -0.00184 0.00014 2.13490 A15 2.09232 0.00026 -0.00242 0.00211 -0.00031 2.09201 A16 2.11708 -0.00001 0.00023 -0.00020 0.00003 2.11711 A17 2.08542 0.00001 -0.00033 0.00027 -0.00006 2.08537 A18 2.08068 -0.00001 0.00010 -0.00007 0.00003 2.08071 A19 2.00287 -0.00039 0.00544 -0.00438 0.00106 2.00393 A20 1.88592 0.00007 -0.00040 0.00010 -0.00029 1.88564 A21 1.89728 0.00020 -0.00145 0.00144 -0.00002 1.89726 A22 1.92014 0.00017 -0.00407 0.00315 -0.00092 1.91922 A23 1.90010 0.00004 0.00004 0.00005 0.00008 1.90019 A24 1.85146 -0.00007 0.00009 -0.00007 0.00001 1.85147 A25 1.88290 0.00008 -0.00122 0.00169 0.00042 1.88332 A26 1.93831 -0.00006 0.00088 -0.00049 0.00041 1.93872 A27 2.07781 0.00007 0.00519 -0.00101 0.00420 2.08201 A28 1.81839 0.00003 -0.00387 0.00155 -0.00228 1.81611 A29 1.73646 -0.00011 -0.00300 -0.00043 -0.00339 1.73306 A30 1.97652 -0.00001 -0.00014 -0.00064 -0.00072 1.97580 A31 2.10270 0.00001 0.00365 -0.00175 0.00190 2.10459 A32 2.10934 0.00000 -0.00384 0.00170 -0.00214 2.10720 A33 2.06786 -0.00001 0.00015 -0.00002 0.00013 2.06799 D1 -0.00069 -0.00002 0.00062 -0.00034 0.00028 -0.00041 D2 -3.13724 -0.00000 -0.00002 0.00001 -0.00001 -3.13726 D3 3.13560 -0.00001 0.00048 -0.00021 0.00027 3.13587 D4 -0.00095 0.00001 -0.00016 0.00013 -0.00002 -0.00097 D5 -0.00236 -0.00000 -0.00002 0.00010 0.00007 -0.00228 D6 3.13778 0.00001 0.00005 -0.00012 -0.00007 3.13770 D7 -3.13867 -0.00001 0.00012 -0.00003 0.00008 -3.13859 D8 0.00146 -0.00000 0.00019 -0.00025 -0.00006 0.00140 D9 -0.00004 0.00001 -0.00010 -0.00001 -0.00011 -0.00015 D10 -3.13813 0.00001 -0.00145 0.00095 -0.00051 -3.13864 D11 3.13651 0.00000 0.00054 -0.00035 0.00019 3.13670 D12 -0.00158 -0.00001 -0.00081 0.00060 -0.00022 -0.00180 D13 0.00385 0.00001 -0.00104 0.00062 -0.00043 0.00342 D14 -3.14033 -0.00002 -0.00156 0.00061 -0.00096 -3.14129 D15 -3.14122 0.00001 0.00030 -0.00033 -0.00003 -3.14125 D16 -0.00222 -0.00002 -0.00022 -0.00034 -0.00056 -0.00278 D17 -0.00670 -0.00002 0.00161 -0.00084 0.00076 -0.00594 D18 3.10902 0.00000 0.00096 -0.00001 0.00094 3.10996 D19 3.13752 0.00001 0.00214 -0.00083 0.00130 3.13882 D20 -0.02994 0.00003 0.00149 -0.00000 0.00148 -0.02846 D21 0.00596 0.00002 -0.00107 0.00049 -0.00059 0.00537 D22 -3.13418 0.00001 -0.00114 0.00070 -0.00044 -3.13462 D23 -3.11042 0.00000 -0.00050 -0.00026 -0.00076 -3.11118 D24 0.03263 -0.00001 -0.00057 -0.00005 -0.00062 0.03201 D25 0.67310 0.00003 0.01163 -0.00035 0.01127 0.68437 D26 2.82240 0.00003 0.00979 0.00080 0.01059 2.83299 D27 -1.45879 0.00010 0.00894 0.00151 0.01044 -1.44834 D28 -2.49488 0.00005 0.01100 0.00046 0.01146 -2.48343 D29 -0.34559 0.00005 0.00917 0.00161 0.01078 -0.33481 D30 1.65641 0.00012 0.00831 0.00232 0.01063 1.66704 D31 2.98266 0.00001 -0.00692 0.00059 -0.00632 2.97633 D32 1.00017 -0.00004 -0.00208 -0.00195 -0.00405 0.99611 D33 -1.34272 -0.00003 -0.00864 0.00070 -0.00795 -1.35067 D34 0.85181 0.00007 -0.00720 0.00118 -0.00600 0.84581 D35 -1.13068 0.00002 -0.00236 -0.00136 -0.00373 -1.13441 D36 2.80962 0.00003 -0.00892 0.00129 -0.00762 2.80200 D37 -1.17017 0.00003 -0.00505 -0.00053 -0.00555 -1.17572 D38 3.13052 -0.00002 -0.00020 -0.00307 -0.00328 3.12724 D39 0.78764 -0.00001 -0.00676 -0.00041 -0.00718 0.78046 D40 -0.47094 0.00003 0.01846 -0.00202 0.01642 -0.45453 D41 2.75900 -0.00003 0.01914 -0.00112 0.01798 2.77698 D42 1.56549 0.00008 0.01712 -0.00070 0.01648 1.58198 D43 -1.48775 0.00002 0.01780 0.00020 0.01805 -1.46970 D44 -2.79759 0.00006 0.01129 0.00063 0.01190 -2.78569 D45 0.43235 0.00000 0.01197 0.00153 0.01347 0.44582 Item Value Threshold Converged? Maximum Force 0.000391 0.000450 YES RMS Force 0.000071 0.000300 YES Maximum Displacement 0.044657 0.001800 NO RMS Displacement 0.010403 0.001200 NO Predicted change in Energy=-4.112968D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.003294 -0.298528 0.066110 2 6 0 0.037060 0.119267 1.392118 3 6 0 1.248226 0.511258 1.951972 4 6 0 2.412278 0.484423 1.190847 5 6 0 2.396102 0.071561 -0.142846 6 6 0 1.171282 -0.321904 -0.688464 7 1 0 1.133450 -0.653184 -1.720874 8 6 0 3.642547 0.070866 -1.006545 9 6 0 4.925861 -0.378094 -0.287545 10 1 0 5.720711 -0.502223 -1.053292 11 1 0 4.808598 -1.379448 0.138620 12 1 0 3.454949 -0.571361 -1.871158 13 1 0 3.343045 0.795782 1.654655 14 1 0 1.289348 0.836477 2.985017 15 1 0 -0.869731 0.135239 1.984806 16 1 0 -0.932777 -0.611828 -0.381544 17 1 0 3.794421 1.081018 -1.405696 18 5 0 5.647218 0.610161 0.664268 19 1 0 5.534291 1.790517 0.514668 20 1 0 6.397679 0.211784 1.502553 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390680 0.000000 3 C 2.400434 1.390689 0.000000 4 C 2.771507 2.411537 1.391060 0.000000 5 C 2.430259 2.814866 2.428830 1.396229 0.000000 6 C 1.390728 2.410376 2.769834 2.392080 1.397390 7 H 2.143909 3.389612 3.854724 3.377525 2.147026 8 C 3.811981 4.330757 3.831388 2.552082 1.516443 9 C 4.935896 5.193169 4.396746 3.040999 2.573481 10 H 5.829529 6.218534 5.482871 4.117688 3.494447 11 H 4.925910 5.156062 4.420324 3.213027 2.829273 12 H 3.967539 4.775761 4.545108 3.402604 2.126397 13 H 3.856803 3.384691 2.134858 1.085537 2.156898 14 H 3.385585 2.149405 1.083808 2.145683 3.404927 15 H 2.152143 1.083423 2.151327 3.394685 3.898285 16 H 1.083873 2.149643 3.385763 3.855331 3.406675 17 H 4.294415 4.782310 4.252254 3.001380 2.137542 18 B 5.747816 5.678434 4.584659 3.279929 3.392828 19 H 5.929355 5.812275 4.698159 3.451096 3.638044 20 H 6.573580 6.362250 5.177696 4.006859 4.328928 6 7 8 9 10 6 C 0.000000 7 H 1.084919 0.000000 8 C 2.522418 2.707413 0.000000 9 C 3.776341 4.063556 1.537992 0.000000 10 H 4.567594 4.638041 2.156242 1.110659 0.000000 11 H 3.877181 4.182331 2.185060 1.094567 1.738427 12 H 2.583820 2.327797 1.093254 2.169969 2.409847 13 H 3.384669 4.286725 2.774381 2.766845 3.830285 14 H 3.853601 4.938502 4.696410 5.040740 6.143047 15 H 3.394272 4.285605 5.414146 6.246276 7.284938 16 H 2.146001 2.462683 4.668007 5.864052 6.688210 17 H 3.059979 3.191796 1.096720 2.158571 2.518220 18 B 4.767875 5.259187 2.664800 1.550146 2.047635 19 H 4.994567 5.507879 2.974892 2.390943 2.783866 20 H 5.692153 6.233038 3.729100 2.391371 2.738692 11 12 13 14 15 11 H 0.000000 12 H 2.554325 0.000000 13 H 3.029493 3.783247 0.000000 14 H 5.039584 5.500387 2.447282 0.000000 15 H 6.160040 5.837002 4.277008 2.480681 0.000000 16 H 5.815771 4.633867 4.940661 4.285926 2.482277 17 H 3.076908 1.749929 3.106582 5.060983 5.843313 18 B 2.222191 3.553931 2.514863 4.942482 6.666333 19 H 3.273640 3.948962 2.662823 5.003234 6.775895 20 H 2.630116 4.544767 3.113676 5.355650 7.283796 16 17 18 19 20 16 H 0.000000 17 H 5.124550 0.000000 18 B 6.773723 2.817680 0.000000 19 H 6.956826 2.686697 1.195146 0.000000 20 H 7.613393 3.998805 1.193574 2.052743 0.000000 Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.370519 -0.764995 -0.084895 2 6 0 2.568609 0.611454 -0.096593 3 6 0 1.470049 1.458425 0.002511 4 6 0 0.187465 0.931114 0.111919 5 6 0 -0.029457 -0.448053 0.129169 6 6 0 1.085171 -1.284443 0.025461 7 1 0 0.942451 -2.359924 0.029856 8 6 0 -1.412529 -1.049343 0.287795 9 6 0 -2.529345 -0.307159 -0.465402 10 1 0 -3.447252 -0.930502 -0.415880 11 1 0 -2.308071 -0.244369 -1.535529 12 1 0 -1.368651 -2.090921 -0.041436 13 1 0 -0.650900 1.616560 0.187421 14 1 0 1.609821 2.533130 -0.008102 15 1 0 3.567832 1.020460 -0.186432 16 1 0 3.217109 -1.436836 -0.166729 17 1 0 -1.663111 -1.078396 1.355109 18 5 0 -3.091423 1.013306 0.120595 19 1 0 -3.040824 1.227395 1.295320 20 1 0 -3.664175 1.794865 -0.576355 --------------------------------------------------------------------- Rotational constants (GHZ): 3.7369326 1.0621118 0.8574642 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 327 symmetry adapted cartesian basis functions of A symmetry. There are 309 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 393.5039845546 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+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= 1.72D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395864/Gau-62911.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000914 0.000020 -0.000062 Ang= 0.10 deg. 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) = -336.403255679 A.U. after 9 cycles NFock= 9 Conv=0.86D-08 -V/T= 2.0047 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000019692 -0.000002471 0.000089837 2 6 -0.000058408 0.000029212 -0.000077936 3 6 0.000118816 0.000027862 0.000035334 4 6 0.000085540 -0.000017928 0.000032224 5 6 -0.000108368 -0.000150760 -0.000103964 6 6 -0.000015003 -0.000129987 0.000110964 7 1 0.000010004 0.000001059 -0.000000338 8 6 0.000247703 0.000177836 -0.000061366 9 6 -0.000236796 -0.000221413 -0.000127609 10 1 0.000047993 0.000071419 0.000081413 11 1 -0.000095767 0.000016369 0.000048084 12 1 -0.000117435 0.000076426 -0.000083322 13 1 -0.000061618 0.000030240 -0.000038563 14 1 0.000003151 -0.000009636 -0.000010341 15 1 -0.000007892 -0.000005019 0.000007880 16 1 -0.000001950 0.000006030 0.000004160 17 1 0.000140344 -0.000012597 -0.000000326 18 5 0.000179707 0.000153035 0.000043889 19 1 -0.000043324 -0.000078196 0.000050521 20 1 -0.000067006 0.000038518 -0.000000540 ------------------------------------------------------------------- Cartesian Forces: Max 0.000247703 RMS 0.000090328 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000625632 RMS 0.000106778 Search for a local minimum. Step number 15 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 11 12 13 14 15 DE= -4.19D-06 DEPred=-4.11D-06 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 5.10D-02 DXNew= 1.6560D+00 1.5298D-01 Trust test= 1.02D+00 RLast= 5.10D-02 DXMaxT set to 9.85D-01 ITU= 1 1 1 1 1 1 1 0 1 -1 1 -1 1 1 0 Eigenvalues --- 0.00109 0.00355 0.00650 0.01545 0.02152 Eigenvalues --- 0.02179 0.02194 0.02202 0.02208 0.02224 Eigenvalues --- 0.02253 0.02550 0.02995 0.03147 0.04007 Eigenvalues --- 0.05266 0.05388 0.09430 0.09828 0.13235 Eigenvalues --- 0.13665 0.14411 0.15692 0.15998 0.16001 Eigenvalues --- 0.16005 0.16014 0.16202 0.16873 0.21985 Eigenvalues --- 0.22070 0.23308 0.24266 0.25091 0.25319 Eigenvalues --- 0.26542 0.28602 0.32125 0.33660 0.34416 Eigenvalues --- 0.34475 0.34870 0.35349 0.35523 0.35534 Eigenvalues --- 0.35582 0.35967 0.39549 0.43004 0.43830 Eigenvalues --- 0.46403 0.46878 0.47080 0.47561 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 15 14 13 12 11 10 RFO step: Lambda=-1.14980603D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.28472 0.59218 0.93300 -0.96005 0.01349 RFO-DIIS coefs: 0.13665 Iteration 1 RMS(Cart)= 0.00204607 RMS(Int)= 0.00001675 Iteration 2 RMS(Cart)= 0.00000228 RMS(Int)= 0.00001664 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001664 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62800 -0.00003 -0.00012 0.00009 -0.00003 2.62798 R2 2.62809 0.00007 -0.00004 0.00008 0.00004 2.62814 R3 2.04822 -0.00000 0.00001 -0.00001 -0.00000 2.04822 R4 2.62802 0.00005 0.00014 -0.00012 0.00002 2.62804 R5 2.04737 0.00001 0.00000 -0.00000 0.00000 2.04737 R6 2.62872 -0.00007 0.00005 -0.00009 -0.00004 2.62868 R7 2.04810 -0.00001 0.00001 -0.00001 0.00000 2.04810 R8 2.63849 -0.00000 0.00003 -0.00007 -0.00004 2.63845 R9 2.05137 -0.00006 -0.00017 0.00017 -0.00000 2.05137 R10 2.64068 0.00001 -0.00008 0.00009 0.00001 2.64070 R11 2.86566 0.00007 -0.00049 0.00035 -0.00015 2.86551 R12 2.05020 -0.00000 0.00003 -0.00005 -0.00001 2.05018 R13 2.90638 -0.00013 0.00018 -0.00028 -0.00010 2.90629 R14 2.06595 0.00004 -0.00025 0.00019 -0.00005 2.06590 R15 2.07250 0.00001 0.00007 0.00002 0.00009 2.07259 R16 2.09884 -0.00003 -0.00005 0.00012 0.00007 2.09891 R17 2.06843 0.00001 0.00008 -0.00008 0.00001 2.06844 R18 2.92935 0.00016 -0.00117 0.00097 -0.00021 2.92914 R19 2.25850 -0.00008 0.00046 -0.00049 -0.00003 2.25847 R20 2.25553 -0.00006 0.00020 -0.00012 0.00008 2.25561 A1 2.09671 0.00002 -0.00028 0.00024 -0.00004 2.09667 A2 2.09626 -0.00002 0.00018 -0.00017 0.00000 2.09627 A3 2.09020 -0.00000 0.00010 -0.00007 0.00003 2.09024 A4 2.08252 -0.00001 0.00000 0.00001 0.00002 2.08254 A5 2.10101 0.00000 -0.00010 0.00013 0.00003 2.10104 A6 2.09965 0.00000 0.00010 -0.00014 -0.00005 2.09960 A7 2.09795 -0.00002 0.00040 -0.00038 0.00001 2.09796 A8 2.09595 0.00001 -0.00019 0.00015 -0.00005 2.09590 A9 2.08928 0.00001 -0.00020 0.00024 0.00004 2.08932 A10 2.11608 0.00006 -0.00059 0.00059 -0.00001 2.11607 A11 2.06939 -0.00003 0.00097 -0.00085 0.00012 2.06951 A12 2.09771 -0.00003 -0.00038 0.00026 -0.00012 2.09760 A13 2.05599 -0.00002 0.00027 -0.00026 0.00001 2.05600 A14 2.13490 -0.00040 0.00187 -0.00178 0.00009 2.13499 A15 2.09201 0.00042 -0.00216 0.00206 -0.00010 2.09191 A16 2.11711 -0.00003 0.00021 -0.00020 0.00000 2.11711 A17 2.08537 0.00002 -0.00028 0.00029 0.00001 2.08538 A18 2.08071 0.00000 0.00008 -0.00009 -0.00001 2.08069 A19 2.00393 -0.00063 0.00462 -0.00426 0.00035 2.00428 A20 1.88564 0.00013 -0.00020 0.00010 -0.00007 1.88556 A21 1.89726 0.00028 -0.00141 0.00141 -0.00002 1.89724 A22 1.91922 0.00026 -0.00336 0.00314 -0.00022 1.91901 A23 1.90019 0.00009 -0.00003 -0.00008 -0.00012 1.90007 A24 1.85147 -0.00010 0.00008 -0.00001 0.00006 1.85153 A25 1.88332 0.00011 -0.00162 0.00147 -0.00021 1.88311 A26 1.93872 -0.00003 0.00048 -0.00034 0.00017 1.93889 A27 2.08201 -0.00010 0.00173 -0.00081 0.00094 2.08295 A28 1.81611 0.00003 -0.00195 0.00145 -0.00046 1.81565 A29 1.73306 -0.00004 -0.00007 -0.00055 -0.00059 1.73248 A30 1.97580 0.00005 0.00040 -0.00064 -0.00018 1.97562 A31 2.10459 -0.00002 0.00208 -0.00142 0.00066 2.10525 A32 2.10720 0.00004 -0.00205 0.00133 -0.00072 2.10647 A33 2.06799 -0.00002 0.00000 -0.00003 -0.00003 2.06796 D1 -0.00041 -0.00002 0.00035 -0.00047 -0.00012 -0.00053 D2 -3.13726 -0.00000 -0.00001 0.00010 0.00009 -3.13717 D3 3.13587 -0.00001 0.00022 -0.00032 -0.00010 3.13577 D4 -0.00097 0.00001 -0.00014 0.00025 0.00011 -0.00086 D5 -0.00228 -0.00000 -0.00009 0.00002 -0.00007 -0.00236 D6 3.13770 0.00001 0.00010 -0.00009 0.00002 3.13772 D7 -3.13859 -0.00001 0.00003 -0.00013 -0.00009 -3.13868 D8 0.00140 -0.00000 0.00023 -0.00023 -0.00000 0.00139 D9 -0.00015 0.00002 0.00004 0.00014 0.00018 0.00003 D10 -3.13864 0.00001 -0.00101 0.00096 -0.00006 -3.13870 D11 3.13670 -0.00000 0.00040 -0.00043 -0.00003 3.13667 D12 -0.00180 -0.00001 -0.00065 0.00039 -0.00026 -0.00206 D13 0.00342 0.00001 -0.00071 0.00065 -0.00006 0.00337 D14 -3.14129 -0.00003 -0.00082 0.00012 -0.00070 3.14120 D15 -3.14125 0.00002 0.00035 -0.00017 0.00018 -3.14107 D16 -0.00278 -0.00002 0.00023 -0.00069 -0.00046 -0.00324 D17 -0.00594 -0.00003 0.00094 -0.00107 -0.00013 -0.00607 D18 3.10996 -0.00000 0.00021 -0.00006 0.00015 3.11011 D19 3.13882 0.00001 0.00106 -0.00054 0.00052 3.13935 D20 -0.02846 0.00004 0.00034 0.00047 0.00080 -0.02766 D21 0.00537 0.00003 -0.00054 0.00074 0.00019 0.00557 D22 -3.13462 0.00001 -0.00074 0.00084 0.00011 -3.13451 D23 -3.11118 0.00001 0.00012 -0.00019 -0.00008 -3.11126 D24 0.03201 -0.00000 -0.00008 -0.00009 -0.00017 0.03185 D25 0.68437 0.00002 0.00269 -0.00080 0.00188 0.68626 D26 2.83299 0.00004 0.00137 0.00042 0.00179 2.83478 D27 -1.44834 0.00013 0.00063 0.00118 0.00181 -1.44653 D28 -2.48343 0.00005 0.00198 0.00019 0.00217 -2.48126 D29 -0.33481 0.00006 0.00066 0.00141 0.00208 -0.33274 D30 1.66704 0.00015 -0.00008 0.00217 0.00209 1.66914 D31 2.97633 0.00002 -0.00135 0.00067 -0.00067 2.97567 D32 0.99611 -0.00006 0.00164 -0.00171 -0.00010 0.99602 D33 -1.35067 -0.00000 -0.00160 0.00058 -0.00103 -1.35170 D34 0.84581 0.00010 -0.00186 0.00117 -0.00066 0.84515 D35 -1.13441 0.00002 0.00113 -0.00121 -0.00009 -1.13449 D36 2.80200 0.00007 -0.00211 0.00108 -0.00102 2.80097 D37 -1.17572 0.00002 -0.00004 -0.00051 -0.00054 -1.17626 D38 3.12724 -0.00006 0.00294 -0.00289 0.00003 3.12728 D39 0.78046 -0.00000 -0.00030 -0.00060 -0.00090 0.77956 D40 -0.45453 -0.00001 0.00417 -0.00218 0.00196 -0.45257 D41 2.77698 -0.00008 0.00372 -0.00049 0.00319 2.78017 D42 1.58198 0.00005 0.00278 -0.00112 0.00172 1.58370 D43 -1.46970 -0.00002 0.00233 0.00056 0.00296 -1.46675 D44 -2.78569 0.00008 0.00084 0.00004 0.00084 -2.78484 D45 0.44582 0.00001 0.00039 0.00172 0.00208 0.44790 Item Value Threshold Converged? Maximum Force 0.000626 0.000450 NO RMS Force 0.000107 0.000300 YES Maximum Displacement 0.008008 0.001800 NO RMS Displacement 0.002046 0.001200 NO Predicted change in Energy=-7.271183D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.003226 -0.299933 0.066191 2 6 0 0.036313 0.118955 1.391856 3 6 0 1.247010 0.512402 1.951725 4 6 0 2.411241 0.486131 1.190895 5 6 0 2.395747 0.072338 -0.142497 6 6 0 1.171443 -0.322805 -0.688081 7 1 0 1.134194 -0.654925 -1.720234 8 6 0 3.642284 0.071982 -1.005926 9 6 0 4.925570 -0.377884 -0.287554 10 1 0 5.719964 -0.502109 -1.053810 11 1 0 4.808298 -1.379553 0.137875 12 1 0 3.454610 -0.569539 -1.871012 13 1 0 3.341571 0.799235 1.654405 14 1 0 1.287522 0.838526 2.984509 15 1 0 -0.870591 0.134486 1.984385 16 1 0 -0.932455 -0.614453 -0.381421 17 1 0 3.794484 1.082454 -1.404276 18 5 0 5.649007 0.608757 0.664177 19 1 0 5.536498 1.789461 0.517153 20 1 0 6.401917 0.208260 1.499312 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390665 0.000000 3 C 2.400443 1.390698 0.000000 4 C 2.771533 2.411532 1.391038 0.000000 5 C 2.430288 2.814843 2.428789 1.396208 0.000000 6 C 1.390749 2.410355 2.769811 2.392076 1.397398 7 H 2.143928 3.389593 3.854694 3.377504 2.147017 8 C 3.811889 4.330657 3.831319 2.552059 1.516365 9 C 4.935655 5.193467 4.397588 3.042068 2.573664 10 H 5.828926 6.218592 5.483592 4.118612 3.494410 11 H 4.925387 5.156533 4.421799 3.214888 2.829664 12 H 3.967051 4.775467 4.545042 3.402694 2.126255 13 H 3.856831 3.384737 2.134914 1.085537 2.156807 14 H 3.385570 2.149384 1.083809 2.145689 3.404904 15 H 2.152149 1.083424 2.151308 3.394658 3.898264 16 H 1.083872 2.149630 3.385770 3.855356 3.406714 17 H 4.294987 4.782315 4.251743 3.000645 2.137495 18 B 5.749622 5.680823 4.587443 3.282620 3.394432 19 H 5.931782 5.814442 4.699849 3.452511 3.639776 20 H 6.576880 6.367137 5.183651 4.012210 4.331675 6 7 8 9 10 6 C 0.000000 7 H 1.084911 0.000000 8 C 2.522287 2.707239 0.000000 9 C 3.775834 4.062494 1.537941 0.000000 10 H 4.566722 4.636460 2.156068 1.110694 0.000000 11 H 3.876291 4.180514 2.185138 1.094570 1.738148 12 H 2.583225 2.326877 1.093227 2.169745 2.409190 13 H 3.384622 4.286640 2.774290 2.768730 3.832059 14 H 3.853580 4.938473 4.696389 5.041968 6.144254 15 H 3.394274 4.285620 5.414047 6.246576 7.285005 16 H 2.146040 2.462742 4.667916 5.863551 6.687257 17 H 3.060724 3.193033 1.096768 2.158474 2.518162 18 B 4.769170 5.259833 2.665391 1.550036 2.047080 19 H 4.996795 5.510101 2.976164 2.391270 2.784399 20 H 5.694258 6.233737 3.729660 2.390827 2.736442 11 12 13 14 15 11 H 0.000000 12 H 2.554255 0.000000 13 H 3.032864 3.783502 0.000000 14 H 5.041732 5.500455 2.447414 0.000000 15 H 6.160495 5.836703 4.277042 2.480600 0.000000 16 H 5.814748 4.633275 4.940688 4.285899 2.482292 17 H 3.076934 1.749983 3.104975 5.060217 5.843338 18 B 2.221972 3.554004 2.518153 4.945633 6.668811 19 H 3.273649 3.949997 2.663005 5.004590 6.778090 20 H 2.629502 4.544301 3.120741 5.362842 7.289041 16 17 18 19 20 16 H 0.000000 17 H 5.125396 0.000000 18 B 6.775335 2.818180 0.000000 19 H 6.959425 2.688189 1.195130 0.000000 20 H 7.616234 3.999217 1.193617 2.052750 0.000000 Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.370506 -0.765307 -0.085873 2 6 0 2.569066 0.611064 -0.097128 3 6 0 1.470863 1.458403 0.002908 4 6 0 0.188179 0.931539 0.113017 5 6 0 -0.029227 -0.447534 0.129991 6 6 0 1.085011 -1.284311 0.025118 7 1 0 0.941869 -2.359730 0.029178 8 6 0 -1.412307 -1.048467 0.289159 9 6 0 -2.529230 -0.307661 -0.465130 10 1 0 -3.446733 -0.931627 -0.415176 11 1 0 -2.308060 -0.246233 -1.535361 12 1 0 -1.368378 -2.090455 -0.038677 13 1 0 -0.649911 1.617164 0.189911 14 1 0 1.611082 2.533054 -0.007306 15 1 0 3.568355 1.019789 -0.187536 16 1 0 3.216806 -1.437410 -0.168525 17 1 0 -1.663087 -1.076046 1.356515 18 5 0 -3.093429 1.012842 0.118449 19 1 0 -3.042814 1.230168 1.292563 20 1 0 -3.669154 1.790764 -0.580192 --------------------------------------------------------------------- Rotational constants (GHZ): 3.7377512 1.0615852 0.8571961 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 327 symmetry adapted cartesian basis functions of A symmetry. There are 309 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 393.4830128283 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+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= 1.72D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395864/Gau-62911.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 0.000195 0.000002 -0.000011 Ang= 0.02 deg. 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) = -336.403255630 A.U. after 8 cycles NFock= 8 Conv=0.64D-08 -V/T= 2.0047 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000008688 0.000001200 0.000083319 2 6 -0.000056621 0.000006812 -0.000059938 3 6 0.000103593 0.000040234 0.000034632 4 6 0.000118058 0.000032665 0.000040299 5 6 -0.000148626 -0.000208794 -0.000105661 6 6 -0.000022510 -0.000120434 0.000124686 7 1 0.000007921 -0.000000778 -0.000004298 8 6 0.000273343 0.000246622 -0.000078426 9 6 -0.000247979 -0.000254148 -0.000140687 10 1 0.000066838 0.000078724 0.000086939 11 1 -0.000115208 0.000013463 0.000056153 12 1 -0.000124385 0.000079439 -0.000101311 13 1 -0.000064356 0.000011962 -0.000035307 14 1 0.000007841 -0.000011736 -0.000009835 15 1 -0.000011124 -0.000000926 0.000002769 16 1 -0.000001209 0.000005748 0.000001816 17 1 0.000134464 -0.000039115 0.000000702 18 5 0.000260379 0.000138232 0.000037203 19 1 -0.000075458 -0.000077858 0.000053032 20 1 -0.000096273 0.000058689 0.000013911 ------------------------------------------------------------------- Cartesian Forces: Max 0.000273343 RMS 0.000103871 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000696057 RMS 0.000118587 Search for a local minimum. Step number 16 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 11 12 13 14 15 16 DE= 4.91D-08 DEPred=-7.27D-08 R=-6.76D-01 Trust test=-6.76D-01 RLast= 7.94D-03 DXMaxT set to 4.92D-01 ITU= -1 1 1 1 1 1 1 1 0 1 -1 1 -1 1 1 0 Eigenvalues --- 0.00133 0.00314 0.00645 0.01543 0.02153 Eigenvalues --- 0.02170 0.02195 0.02201 0.02209 0.02225 Eigenvalues --- 0.02268 0.02586 0.02838 0.03216 0.04015 Eigenvalues --- 0.05268 0.05369 0.09319 0.09822 0.12811 Eigenvalues --- 0.13411 0.13723 0.15680 0.15998 0.16001 Eigenvalues --- 0.16005 0.16014 0.16183 0.16794 0.21988 Eigenvalues --- 0.22069 0.23222 0.24231 0.25044 0.25324 Eigenvalues --- 0.26673 0.28573 0.31369 0.33642 0.34171 Eigenvalues --- 0.34487 0.34867 0.35190 0.35361 0.35526 Eigenvalues --- 0.35536 0.35608 0.36062 0.42851 0.43395 Eigenvalues --- 0.46431 0.46878 0.47057 0.47480 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 16 15 14 13 12 11 10 RFO step: Lambda=-1.31951538D-05. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. RFO-DIIS uses 4 points instead of 7 DidBck=T Rises=F RFO-DIIS coefs: -0.73545 3.00000 -0.65192 -0.61263 0.00000 RFO-DIIS coefs: 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.02133769 RMS(Int)= 0.00011491 Iteration 2 RMS(Cart)= 0.00019149 RMS(Int)= 0.00000306 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000306 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62798 -0.00002 -0.00017 -0.00007 -0.00024 2.62773 R2 2.62814 0.00006 0.00021 0.00005 0.00026 2.62839 R3 2.04822 -0.00000 -0.00000 0.00001 0.00001 2.04823 R4 2.62804 0.00005 0.00012 0.00014 0.00027 2.62830 R5 2.04737 0.00001 -0.00002 0.00002 0.00000 2.04738 R6 2.62868 -0.00006 -0.00018 -0.00004 -0.00022 2.62846 R7 2.04810 -0.00001 0.00007 -0.00006 0.00001 2.04811 R8 2.63845 0.00002 0.00019 0.00019 0.00038 2.63883 R9 2.05137 -0.00007 0.00004 0.00007 0.00010 2.05147 R10 2.64070 0.00000 -0.00012 -0.00021 -0.00033 2.64037 R11 2.86551 0.00010 -0.00104 0.00092 -0.00012 2.86540 R12 2.05018 0.00000 -0.00008 0.00004 -0.00003 2.05015 R13 2.90629 -0.00011 0.00176 -0.00162 0.00014 2.90642 R14 2.06590 0.00006 -0.00038 0.00031 -0.00008 2.06582 R15 2.07259 -0.00002 0.00025 -0.00039 -0.00013 2.07246 R16 2.09891 -0.00002 0.00013 0.00005 0.00019 2.09910 R17 2.06844 0.00002 0.00023 -0.00014 0.00010 2.06854 R18 2.92914 0.00018 -0.00138 0.00115 -0.00024 2.92891 R19 2.25847 -0.00008 0.00022 -0.00017 0.00005 2.25852 R20 2.25561 -0.00007 0.00047 -0.00044 0.00003 2.25564 A1 2.09667 0.00003 -0.00027 0.00025 -0.00002 2.09665 A2 2.09627 -0.00002 0.00012 -0.00010 0.00002 2.09629 A3 2.09024 -0.00001 0.00015 -0.00015 0.00000 2.09024 A4 2.08254 -0.00001 0.00018 -0.00013 0.00005 2.08259 A5 2.10104 0.00000 0.00006 -0.00011 -0.00005 2.10099 A6 2.09960 0.00001 -0.00024 0.00023 -0.00000 2.09960 A7 2.09796 -0.00002 0.00025 -0.00024 0.00001 2.09797 A8 2.09590 0.00002 -0.00036 0.00030 -0.00006 2.09584 A9 2.08932 0.00000 0.00011 -0.00006 0.00005 2.08937 A10 2.11607 0.00005 -0.00051 0.00040 -0.00012 2.11595 A11 2.06951 -0.00003 0.00145 -0.00106 0.00039 2.06990 A12 2.09760 -0.00002 -0.00093 0.00066 -0.00027 2.09732 A13 2.05600 -0.00001 0.00040 -0.00029 0.00010 2.05611 A14 2.13499 -0.00044 0.00083 -0.00185 -0.00102 2.13397 A15 2.09191 0.00046 -0.00124 0.00218 0.00094 2.09285 A16 2.11711 -0.00003 -0.00003 0.00001 -0.00002 2.11709 A17 2.08538 0.00002 -0.00010 0.00009 -0.00001 2.08537 A18 2.08069 0.00001 0.00012 -0.00009 0.00003 2.08072 A19 2.00428 -0.00070 0.00489 -0.00585 -0.00096 2.00332 A20 1.88556 0.00015 -0.00010 0.00020 0.00011 1.88567 A21 1.89724 0.00030 -0.00095 0.00161 0.00065 1.89789 A22 1.91901 0.00029 -0.00391 0.00352 -0.00039 1.91862 A23 1.90007 0.00011 -0.00019 0.00056 0.00037 1.90043 A24 1.85153 -0.00012 -0.00006 0.00040 0.00033 1.85186 A25 1.88311 0.00014 -0.00247 0.00327 0.00080 1.88392 A26 1.93889 -0.00003 0.00035 -0.00052 -0.00018 1.93871 A27 2.08295 -0.00014 0.00449 -0.00253 0.00195 2.08489 A28 1.81565 0.00003 -0.00293 0.00183 -0.00110 1.81455 A29 1.73248 -0.00004 0.00065 -0.00137 -0.00071 1.73176 A30 1.97562 0.00008 -0.00138 0.00028 -0.00111 1.97451 A31 2.10525 -0.00005 0.00466 -0.00372 0.00093 2.10618 A32 2.10647 0.00008 -0.00436 0.00349 -0.00087 2.10560 A33 2.06796 -0.00002 -0.00048 0.00037 -0.00011 2.06785 D1 -0.00053 -0.00001 0.00115 -0.00113 0.00002 -0.00051 D2 -3.13717 -0.00001 0.00032 -0.00056 -0.00024 -3.13741 D3 3.13577 -0.00001 0.00110 -0.00086 0.00024 3.13601 D4 -0.00086 0.00000 0.00027 -0.00029 -0.00002 -0.00088 D5 -0.00236 -0.00000 0.00009 0.00008 0.00018 -0.00218 D6 3.13772 0.00001 -0.00007 0.00019 0.00012 3.13784 D7 -3.13868 -0.00001 0.00014 -0.00018 -0.00004 -3.13872 D8 0.00139 -0.00000 -0.00002 -0.00007 -0.00009 0.00130 D9 0.00003 0.00001 -0.00086 0.00100 0.00014 0.00017 D10 -3.13870 0.00001 -0.00123 0.00058 -0.00065 -3.13935 D11 3.13667 0.00000 -0.00003 0.00043 0.00040 3.13707 D12 -0.00206 0.00000 -0.00040 0.00001 -0.00039 -0.00245 D13 0.00337 0.00001 -0.00069 0.00019 -0.00050 0.00287 D14 3.14120 -0.00002 -0.00160 -0.00015 -0.00175 3.13945 D15 -3.14107 0.00001 -0.00032 0.00061 0.00029 -3.14079 D16 -0.00324 -0.00002 -0.00123 0.00027 -0.00096 -0.00421 D17 -0.00607 -0.00003 0.00189 -0.00121 0.00068 -0.00539 D18 3.11011 0.00000 0.00101 0.00090 0.00190 3.11201 D19 3.13935 0.00000 0.00281 -0.00086 0.00194 3.14129 D20 -0.02766 0.00003 0.00193 0.00124 0.00317 -0.02449 D21 0.00557 0.00002 -0.00159 0.00107 -0.00052 0.00505 D22 -3.13451 0.00001 -0.00143 0.00096 -0.00046 -3.13497 D23 -3.11126 0.00001 -0.00076 -0.00092 -0.00168 -3.11295 D24 0.03185 -0.00000 -0.00060 -0.00103 -0.00163 0.03022 D25 0.68626 0.00003 0.02336 0.00730 0.03066 0.71692 D26 2.83478 0.00004 0.02158 0.00799 0.02957 2.86435 D27 -1.44653 0.00014 0.02096 0.00939 0.03036 -1.41618 D28 -2.48126 0.00005 0.02249 0.00942 0.03190 -2.44936 D29 -0.33274 0.00006 0.02070 0.01010 0.03081 -0.30193 D30 1.66914 0.00016 0.02009 0.01150 0.03159 1.70073 D31 2.97567 0.00003 -0.00536 0.00123 -0.00413 2.97154 D32 0.99602 -0.00006 -0.00066 -0.00251 -0.00317 0.99285 D33 -1.35170 0.00000 -0.00374 0.00042 -0.00333 -1.35503 D34 0.84515 0.00011 -0.00574 0.00245 -0.00328 0.84187 D35 -1.13449 0.00001 -0.00104 -0.00129 -0.00232 -1.13682 D36 2.80097 0.00008 -0.00412 0.00164 -0.00248 2.79849 D37 -1.17626 0.00003 -0.00336 -0.00031 -0.00367 -1.17993 D38 3.12728 -0.00007 0.00134 -0.00405 -0.00271 3.12456 D39 0.77956 -0.00000 -0.00175 -0.00111 -0.00287 0.77669 D40 -0.45257 -0.00000 0.00697 0.00168 0.00865 -0.44392 D41 2.78017 -0.00011 0.00945 -0.00008 0.00936 2.78954 D42 1.58370 0.00007 0.00647 0.00358 0.01005 1.59375 D43 -1.46675 -0.00004 0.00894 0.00182 0.01076 -1.45599 D44 -2.78484 0.00011 0.00301 0.00505 0.00806 -2.77678 D45 0.44790 0.00000 0.00549 0.00329 0.00878 0.45667 Item Value Threshold Converged? Maximum Force 0.000696 0.000450 NO RMS Force 0.000119 0.000300 YES Maximum Displacement 0.081110 0.001800 NO RMS Displacement 0.021340 0.001200 NO Predicted change in Energy=-6.184489D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.007564 -0.318653 0.071406 2 6 0 0.036438 0.114286 1.392511 3 6 0 1.242510 0.529358 1.947072 4 6 0 2.406168 0.510628 1.185358 5 6 0 2.394806 0.082416 -0.143725 6 6 0 1.175391 -0.334065 -0.683913 7 1 0 1.141492 -0.677189 -1.712558 8 6 0 3.641601 0.087839 -1.006653 9 6 0 4.921377 -0.379960 -0.293334 10 1 0 5.715472 -0.502076 -1.060382 11 1 0 4.796447 -1.385800 0.120038 12 1 0 3.451193 -0.540653 -1.880608 13 1 0 3.332679 0.842157 1.643805 14 1 0 1.279513 0.867208 2.976217 15 1 0 -0.870095 0.124298 1.985730 16 1 0 -0.924384 -0.649792 -0.371995 17 1 0 3.799981 1.102855 -1.390585 18 5 0 5.653819 0.587820 0.670594 19 1 0 5.545348 1.771408 0.545103 20 1 0 6.410532 0.169699 1.493589 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390536 0.000000 3 C 2.400488 1.390839 0.000000 4 C 2.771624 2.411560 1.390921 0.000000 5 C 2.430239 2.814771 2.428781 1.396408 0.000000 6 C 1.390885 2.410346 2.769853 2.392173 1.397224 7 H 2.144031 3.389548 3.854719 3.377608 2.146866 8 C 3.812305 4.330576 3.830806 2.551462 1.516302 9 C 4.927712 5.191241 4.402311 3.050566 2.572884 10 H 5.821924 6.216753 5.487807 4.125580 3.494097 11 H 4.906584 5.150450 4.431293 3.231838 2.827208 12 H 3.964621 4.775228 4.546905 3.405498 2.126248 13 H 3.856982 3.384989 2.135093 1.085591 2.156867 14 H 3.385565 2.149477 1.083812 2.145617 3.404968 15 H 2.152006 1.083425 2.151434 3.394664 3.898193 16 H 1.083875 2.149529 3.385838 3.855451 3.406650 17 H 4.305871 4.784051 4.243761 2.988131 2.137866 18 B 5.749862 5.683342 4.592653 3.289100 3.397015 19 H 5.937996 5.814830 4.692827 3.442956 3.640480 20 H 6.577164 6.375136 5.200332 4.030653 4.337564 6 7 8 9 10 6 C 0.000000 7 H 1.084894 0.000000 8 C 2.522767 2.708156 0.000000 9 C 3.766573 4.048465 1.538014 0.000000 10 H 4.558761 4.623558 2.156810 1.110793 0.000000 11 H 3.855455 4.149606 2.185112 1.094623 1.737517 12 H 2.579541 2.319827 1.093186 2.169494 2.408573 13 H 3.384621 4.286594 2.772969 2.787479 3.846725 14 H 3.853627 4.938504 4.695756 5.050600 6.151975 15 H 3.394274 4.285580 5.413971 6.244161 7.282914 16 H 2.146167 2.462865 4.668523 5.852514 6.677079 17 H 3.074508 3.215554 1.096697 2.158755 2.520703 18 B 4.768740 5.257448 2.666864 1.549912 2.046448 19 H 5.004001 5.521468 2.977686 2.391799 2.788414 20 H 5.692275 6.225703 3.731607 2.390147 2.730779 11 12 13 14 15 11 H 0.000000 12 H 2.554714 0.000000 13 H 3.070550 3.787836 0.000000 14 H 5.059904 5.503364 2.447741 0.000000 15 H 6.153934 5.836459 4.277329 2.480684 0.000000 16 H 5.788930 4.629633 4.940845 4.285904 2.482142 17 H 3.077064 1.750113 3.081210 5.047498 5.845227 18 B 2.221120 3.554384 2.529727 4.952626 6.671273 19 H 3.272537 3.951607 2.639424 4.992518 6.778369 20 H 2.628971 4.543951 3.154036 5.386284 7.297382 16 17 18 19 20 16 H 0.000000 17 H 5.140907 0.000000 18 B 6.774322 2.819651 0.000000 19 H 6.968552 2.690754 1.195155 0.000000 20 H 7.612684 4.000526 1.193633 2.052715 0.000000 Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.366947 -0.768373 -0.101024 2 6 0 2.569561 0.607314 -0.106000 3 6 0 1.474994 1.457446 0.010747 4 6 0 0.192028 0.933876 0.131300 5 6 0 -0.029393 -0.444825 0.141743 6 6 0 1.080969 -1.284222 0.020319 7 1 0 0.934594 -2.359195 0.019464 8 6 0 -1.413344 -1.041203 0.309630 9 6 0 -2.526396 -0.315412 -0.464856 10 1 0 -3.444344 -0.938390 -0.408907 11 1 0 -2.299422 -0.274908 -1.534922 12 1 0 -1.369489 -2.089836 0.003852 13 1 0 -0.643212 1.621263 0.222855 14 1 0 1.618558 2.531698 0.006189 15 1 0 3.569133 1.013545 -0.204191 16 1 0 3.210286 -1.442508 -0.196440 17 1 0 -1.668023 -1.045776 1.376336 18 5 0 -3.095755 1.016068 0.087610 19 1 0 -3.045408 1.262574 1.255983 20 1 0 -3.676093 1.773587 -0.629420 --------------------------------------------------------------------- Rotational constants (GHZ): 3.7326324 1.0612132 0.8574482 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 327 symmetry adapted cartesian basis functions of A symmetry. There are 309 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 393.4462517408 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+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= 1.76D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395864/Gau-62911.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999997 0.002210 0.000091 0.000417 Ang= 0.26 deg. 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) = -336.403273603 A.U. after 10 cycles NFock= 10 Conv=0.40D-08 -V/T= 2.0047 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000044438 0.000012775 0.000113623 2 6 -0.000072821 -0.000017242 -0.000071637 3 6 0.000125358 0.000061155 -0.000001528 4 6 0.000153738 0.000039152 0.000094110 5 6 -0.000185436 -0.000258901 -0.000109588 6 6 0.000014529 -0.000136609 0.000113993 7 1 0.000006002 0.000000096 -0.000005370 8 6 0.000223894 0.000301334 -0.000072476 9 6 -0.000197946 -0.000323874 -0.000102179 10 1 0.000071248 0.000095617 0.000080090 11 1 -0.000118263 0.000002549 0.000039179 12 1 -0.000134139 0.000096038 -0.000097430 13 1 -0.000094545 0.000029957 -0.000096203 14 1 0.000009716 -0.000018485 -0.000005781 15 1 -0.000010706 0.000000185 0.000006863 16 1 0.000000475 0.000005170 0.000002299 17 1 0.000157012 -0.000027604 0.000004268 18 5 0.000270468 0.000155713 0.000047142 19 1 -0.000048436 -0.000078533 0.000045783 20 1 -0.000125710 0.000061508 0.000014842 ------------------------------------------------------------------- Cartesian Forces: Max 0.000323874 RMS 0.000113535 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000715630 RMS 0.000127285 Search for a local minimum. Step number 17 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 11 12 13 14 15 16 17 DE= -1.80D-05 DEPred=-6.18D-06 R= 2.91D+00 TightC=F SS= 1.41D+00 RLast= 7.97D-02 DXNew= 8.2802D-01 2.3915D-01 Trust test= 2.91D+00 RLast= 7.97D-02 DXMaxT set to 4.92D-01 ITU= 1 -1 1 1 1 1 1 1 1 0 1 -1 1 -1 1 1 0 Eigenvalues --- -0.00138 0.00002 0.00604 0.01530 0.02153 Eigenvalues --- 0.02172 0.02190 0.02201 0.02208 0.02224 Eigenvalues --- 0.02264 0.02491 0.02663 0.03221 0.03995 Eigenvalues --- 0.04999 0.05376 0.09118 0.09626 0.11562 Eigenvalues --- 0.13279 0.13731 0.15678 0.15989 0.16000 Eigenvalues --- 0.16003 0.16012 0.16105 0.16632 0.21938 Eigenvalues --- 0.21995 0.22148 0.24128 0.24819 0.25294 Eigenvalues --- 0.25593 0.26989 0.28716 0.32858 0.33694 Eigenvalues --- 0.34486 0.34533 0.34864 0.35351 0.35522 Eigenvalues --- 0.35534 0.35584 0.35957 0.42719 0.43224 Eigenvalues --- 0.46226 0.46856 0.47033 0.47413 Eigenvalue 2 is 1.80D-05 Eigenvector: D41 D43 D40 D42 D45 1 -0.38378 -0.38254 -0.34877 -0.34753 -0.28607 D44 D33 D28 D25 D36 1 -0.25106 0.16962 -0.16879 -0.16532 0.16430 Use linear search instead of GDIIS. RFO step: Lambda=-1.46475879D-03 EMin=-1.38202456D-03 I= 1 Eig= -1.38D-03 Dot1= -2.08D-04 I= 1 Stepn= -6.00D-01 RXN= 6.00D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 2.08D-04. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 6.00D-01 in eigenvector direction(s). Step.Grad= 1.10D-05. Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.14520650 RMS(Int)= 0.00841438 Iteration 2 RMS(Cart)= 0.02143156 RMS(Int)= 0.00013871 Iteration 3 RMS(Cart)= 0.00019504 RMS(Int)= 0.00009193 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00009193 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62773 -0.00003 0.00000 -0.00145 -0.00146 2.62628 R2 2.62839 0.00010 0.00000 0.00258 0.00257 2.63096 R3 2.04823 -0.00000 0.00000 -0.00005 -0.00005 2.04817 R4 2.62830 0.00007 0.00000 0.00213 0.00213 2.63044 R5 2.04738 0.00001 0.00000 0.00006 0.00006 2.04744 R6 2.62846 -0.00008 0.00000 -0.00216 -0.00216 2.62630 R7 2.04811 -0.00001 0.00000 -0.00025 -0.00025 2.04786 R8 2.63883 -0.00001 0.00000 0.00066 0.00066 2.63949 R9 2.05147 -0.00011 0.00000 0.00274 0.00274 2.05421 R10 2.64037 0.00000 0.00000 -0.00164 -0.00164 2.63873 R11 2.86540 0.00010 0.00000 -0.00112 -0.00112 2.86428 R12 2.05015 0.00000 0.00000 -0.00023 -0.00023 2.04992 R13 2.90642 -0.00004 0.00000 0.00706 0.00706 2.91348 R14 2.06582 0.00005 0.00000 -0.00028 -0.00028 2.06554 R15 2.07246 -0.00000 0.00000 -0.00089 -0.00089 2.07157 R16 2.09910 -0.00001 0.00000 -0.00443 -0.00443 2.09466 R17 2.06854 0.00003 0.00000 -0.00047 -0.00047 2.06806 R18 2.92891 0.00020 0.00000 0.00956 0.00956 2.93847 R19 2.25852 -0.00008 0.00000 -0.00008 -0.00008 2.25844 R20 2.25564 -0.00009 0.00000 -0.00138 -0.00138 2.25426 A1 2.09665 0.00002 0.00000 0.00064 0.00064 2.09728 A2 2.09629 -0.00001 0.00000 -0.00016 -0.00016 2.09613 A3 2.09024 -0.00001 0.00000 -0.00047 -0.00047 2.08977 A4 2.08259 -0.00001 0.00000 0.00012 0.00012 2.08270 A5 2.10099 0.00001 0.00000 0.00013 0.00013 2.10112 A6 2.09960 0.00001 0.00000 -0.00024 -0.00024 2.09936 A7 2.09797 -0.00001 0.00000 -0.00135 -0.00134 2.09663 A8 2.09584 0.00001 0.00000 0.00107 0.00106 2.09690 A9 2.08937 -0.00000 0.00000 0.00029 0.00029 2.08966 A10 2.11595 0.00005 0.00000 0.00168 0.00167 2.11762 A11 2.06990 0.00001 0.00000 -0.00260 -0.00264 2.06726 A12 2.09732 -0.00006 0.00000 0.00086 0.00082 2.09814 A13 2.05611 0.00000 0.00000 0.00001 0.00002 2.05612 A14 2.13397 -0.00051 0.00000 -0.01550 -0.01552 2.11846 A15 2.09285 0.00051 0.00000 0.01565 0.01563 2.10849 A16 2.11709 -0.00004 0.00000 -0.00109 -0.00109 2.11601 A17 2.08537 0.00003 0.00000 0.00062 0.00061 2.08598 A18 2.08072 0.00002 0.00000 0.00047 0.00047 2.08119 A19 2.00332 -0.00072 0.00000 -0.02165 -0.02166 1.98166 A20 1.88567 0.00015 0.00000 0.00324 0.00316 1.88883 A21 1.89789 0.00032 0.00000 0.00993 0.00993 1.90782 A22 1.91862 0.00029 0.00000 0.00224 0.00219 1.92080 A23 1.90043 0.00012 0.00000 0.00459 0.00463 1.90506 A24 1.85186 -0.00012 0.00000 0.00357 0.00352 1.85539 A25 1.88392 0.00014 0.00000 0.00198 0.00225 1.88617 A26 1.93871 -0.00005 0.00000 -0.00819 -0.00860 1.93011 A27 2.08489 -0.00013 0.00000 -0.02402 -0.02429 2.06060 A28 1.81455 0.00003 0.00000 0.01349 0.01346 1.82801 A29 1.73176 -0.00005 0.00000 0.03035 0.03046 1.76223 A30 1.97451 0.00009 0.00000 -0.00226 -0.00283 1.97168 A31 2.10618 -0.00003 0.00000 -0.00851 -0.00852 2.09766 A32 2.10560 0.00007 0.00000 0.01293 0.01291 2.11851 A33 2.06785 -0.00002 0.00000 -0.00357 -0.00359 2.06426 D1 -0.00051 -0.00001 0.00000 0.00123 0.00123 0.00072 D2 -3.13741 -0.00000 0.00000 -0.00233 -0.00232 -3.13973 D3 3.13601 -0.00000 0.00000 0.00263 0.00262 3.13863 D4 -0.00088 0.00000 0.00000 -0.00093 -0.00093 -0.00182 D5 -0.00218 0.00000 0.00000 0.00222 0.00220 0.00002 D6 3.13784 0.00001 0.00000 0.00121 0.00119 3.13903 D7 -3.13872 -0.00001 0.00000 0.00082 0.00082 -3.13790 D8 0.00130 -0.00000 0.00000 -0.00018 -0.00019 0.00111 D9 0.00017 0.00000 0.00000 -0.00279 -0.00278 -0.00261 D10 -3.13935 0.00000 0.00000 -0.00420 -0.00420 3.13963 D11 3.13707 -0.00000 0.00000 0.00076 0.00077 3.13784 D12 -0.00245 0.00000 0.00000 -0.00065 -0.00065 -0.00310 D13 0.00287 0.00001 0.00000 0.00097 0.00096 0.00383 D14 3.13945 -0.00003 0.00000 -0.01364 -0.01365 3.12580 D15 -3.14079 0.00001 0.00000 0.00237 0.00237 -3.13842 D16 -0.00421 -0.00003 0.00000 -0.01223 -0.01223 -0.01644 D17 -0.00539 -0.00002 0.00000 0.00237 0.00238 -0.00301 D18 3.11201 0.00000 0.00000 0.01025 0.01019 3.12220 D19 3.14129 0.00002 0.00000 0.01722 0.01725 -3.12464 D20 -0.02449 0.00005 0.00000 0.02510 0.02506 0.00057 D21 0.00505 0.00001 0.00000 -0.00397 -0.00396 0.00109 D22 -3.13497 0.00001 0.00000 -0.00297 -0.00295 -3.13793 D23 -3.11295 0.00000 0.00000 -0.01122 -0.01128 -3.12422 D24 0.03022 -0.00000 0.00000 -0.01022 -0.01027 0.01995 D25 0.71692 0.00007 0.00000 0.22286 0.22283 0.93975 D26 2.86435 0.00006 0.00000 0.21332 0.21332 3.07767 D27 -1.41618 0.00016 0.00000 0.22432 0.22436 -1.19182 D28 -2.44936 0.00008 0.00000 0.23068 0.23065 -2.21871 D29 -0.30193 0.00008 0.00000 0.22114 0.22113 -0.08079 D30 1.70073 0.00018 0.00000 0.23214 0.23217 1.93290 D31 2.97154 0.00003 0.00000 0.02149 0.02149 2.99303 D32 0.99285 -0.00007 0.00000 0.00857 0.00870 1.00155 D33 -1.35503 -0.00001 0.00000 0.04809 0.04799 -1.30704 D34 0.84187 0.00012 0.00000 0.03102 0.03100 0.87287 D35 -1.13682 0.00002 0.00000 0.01810 0.01821 -1.11861 D36 2.79849 0.00008 0.00000 0.05762 0.05750 2.85600 D37 -1.17993 0.00003 0.00000 0.02289 0.02287 -1.15706 D38 3.12456 -0.00006 0.00000 0.00996 0.01008 3.13465 D39 0.77669 -0.00000 0.00000 0.04948 0.04938 0.82606 D40 -0.44392 -0.00002 0.00000 -0.09577 -0.09565 -0.53956 D41 2.78954 -0.00013 0.00000 -0.10654 -0.10641 2.68313 D42 1.59375 0.00006 0.00000 -0.08285 -0.08298 1.51076 D43 -1.45599 -0.00005 0.00000 -0.09361 -0.09374 -1.54973 D44 -2.77678 0.00010 0.00000 -0.05275 -0.05275 -2.82953 D45 0.45667 -0.00001 0.00000 -0.06352 -0.06351 0.39316 Item Value Threshold Converged? Maximum Force 0.000716 0.000450 NO RMS Force 0.000127 0.000300 YES Maximum Displacement 0.566530 0.001800 NO RMS Displacement 0.162149 0.001200 NO Predicted change in Energy=-4.571279D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.067162 -0.447569 0.131157 2 6 0 0.078529 0.086968 1.413962 3 6 0 1.250806 0.653615 1.906149 4 6 0 2.396655 0.679425 1.120116 5 6 0 2.403352 0.148282 -0.171696 6 6 0 1.218929 -0.415495 -0.650350 7 1 0 1.198935 -0.837912 -1.649298 8 6 0 3.645344 0.198110 -1.039079 9 6 0 4.893520 -0.402857 -0.362405 10 1 0 5.700276 -0.462535 -1.120190 11 1 0 4.709888 -1.441030 -0.068930 12 1 0 3.432707 -0.331576 -1.971251 13 1 0 3.292719 1.141952 1.526075 14 1 0 1.273952 1.075873 2.903910 15 1 0 -0.815262 0.062367 2.025859 16 1 0 -0.838028 -0.894302 -0.263540 17 1 0 3.852293 1.238278 -1.316446 18 5 0 5.593664 0.427510 0.750352 19 1 0 5.572607 1.621827 0.712120 20 1 0 6.229803 -0.099145 1.611153 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389765 0.000000 3 C 2.400878 1.391966 0.000000 4 C 2.770324 2.410615 1.389778 0.000000 5 C 2.429926 2.814760 2.429230 1.396759 0.000000 6 C 1.392247 2.411300 2.771226 2.391744 1.396356 7 H 2.145530 3.390321 3.855974 3.377351 2.146277 8 C 3.819652 4.330351 3.823043 2.540278 1.515711 9 C 4.851736 5.155536 4.419484 3.098958 2.557550 10 H 5.770448 6.190956 5.495662 4.151742 3.484602 11 H 4.752042 5.097376 4.500413 3.355772 2.802959 12 H 3.969946 4.783865 4.556920 3.413514 2.127965 13 H 3.857018 3.384757 2.133621 1.087043 2.158884 14 H 3.386056 2.151027 1.083682 2.144657 3.405191 15 H 2.151418 1.083459 2.152334 3.393751 3.898218 16 H 1.083847 2.148716 3.386269 3.854127 3.406165 17 H 4.389175 4.798119 4.182665 2.892756 2.144290 18 B 5.629511 5.565346 4.499712 3.228166 3.332602 19 H 5.910148 5.747458 4.587059 3.337852 3.605086 20 H 6.347435 6.157247 5.044212 3.942120 4.228652 6 7 8 9 10 6 C 0.000000 7 H 1.084773 0.000000 8 C 2.532807 2.725917 0.000000 9 C 3.685877 3.936410 1.541750 0.000000 10 H 4.506155 4.547850 2.160041 1.108447 0.000000 11 H 3.684639 3.897192 2.182023 1.094372 1.744554 12 H 2.579270 2.312957 1.093035 2.174267 2.425557 13 H 3.385715 4.287981 2.755938 2.918109 3.920897 14 H 3.854863 4.939626 4.684136 5.094775 6.176766 15 H 3.395347 4.286521 5.413804 6.205677 7.254336 16 H 2.147080 2.464290 4.679257 5.753428 6.608305 17 H 3.180135 3.385508 1.096226 2.165103 2.519191 18 B 4.670217 5.164615 2.655304 1.554972 2.074240 19 H 4.996150 5.545775 2.967830 2.390630 2.778169 20 H 5.506662 6.040360 3.713693 2.402671 2.805831 11 12 13 14 15 11 H 0.000000 12 H 2.545762 0.000000 13 H 3.350254 3.797653 0.000000 14 H 5.194058 5.514375 2.445039 0.000000 15 H 6.097182 5.846137 4.276774 2.482536 0.000000 16 H 5.578186 4.633802 4.940862 4.286582 2.481346 17 H 3.077410 1.751932 2.898677 4.948296 5.860021 18 B 2.223448 3.557115 2.531111 4.870124 6.544814 19 H 3.276494 3.949106 2.467933 4.855970 6.705423 20 H 2.633149 4.550976 3.189674 5.254745 7.059108 16 17 18 19 20 16 H 0.000000 17 H 5.258862 0.000000 18 B 6.643932 2.821590 0.000000 19 H 6.955506 2.687317 1.195114 0.000000 20 H 7.355337 4.001511 1.192903 2.049856 0.000000 Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.317654 -0.793570 -0.212337 2 6 0 2.551035 0.575678 -0.166070 3 6 0 1.487766 1.440781 0.076057 4 6 0 0.206947 0.935855 0.265886 5 6 0 -0.046019 -0.437173 0.224205 6 6 0 1.031792 -1.291027 -0.018832 7 1 0 0.861120 -2.361517 -0.059528 8 6 0 -1.437957 -0.990609 0.455722 9 6 0 -2.508888 -0.367369 -0.461704 10 1 0 -3.449810 -0.938030 -0.328790 11 1 0 -2.243761 -0.508867 -1.514005 12 1 0 -1.403839 -2.073378 0.310205 13 1 0 -0.600554 1.634996 0.467894 14 1 0 1.655117 2.510691 0.116718 15 1 0 3.549971 0.966787 -0.317872 16 1 0 3.135958 -1.478305 -0.402712 17 1 0 -1.722727 -0.829495 1.501982 18 5 0 -2.991673 1.076750 -0.146464 19 1 0 -3.008970 1.471844 0.981322 20 1 0 -3.428119 1.786136 -1.000457 --------------------------------------------------------------------- Rotational constants (GHZ): 3.6167604 1.0853023 0.8781760 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 327 symmetry adapted cartesian basis functions of A symmetry. There are 309 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 394.1859275913 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+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= 1.91D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395864/Gau-62911.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999869 0.014390 0.001262 0.007356 Ang= 1.86 deg. 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) = -336.403444975 A.U. after 12 cycles NFock= 12 Conv=0.43D-08 -V/T= 2.0047 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000079029 -0.000143548 0.000113629 2 6 -0.000015335 0.000107127 -0.000008473 3 6 -0.000207514 -0.000551870 -0.000202358 4 6 0.000245020 0.001146061 0.001350301 5 6 -0.000605737 0.000755874 -0.000304366 6 6 0.000749117 -0.000271104 0.000007036 7 1 -0.000065645 0.000083924 -0.000096391 8 6 -0.000289564 -0.000821415 -0.000401884 9 6 -0.000884467 0.000713542 0.001018047 10 1 0.000553533 0.000053969 0.000170446 11 1 0.000186637 0.000021121 -0.000230185 12 1 0.000180817 0.000020401 -0.000125238 13 1 -0.000272260 -0.000309521 -0.000806644 14 1 -0.000093329 0.000021170 0.000060655 15 1 -0.000018384 -0.000001978 -0.000037376 16 1 -0.000010197 0.000021381 -0.000026638 17 1 -0.000026793 -0.000184285 0.000391587 18 5 0.000171961 -0.000560194 -0.000739561 19 1 0.000065678 0.000054430 0.000031942 20 1 0.000257433 -0.000155086 -0.000164530 ------------------------------------------------------------------- Cartesian Forces: Max 0.001350301 RMS 0.000429865 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001692944 RMS 0.000364519 Search for a local minimum. Step number 18 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 17 18 ITU= 0 1 -1 1 1 1 1 1 1 1 0 1 -1 1 -1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00000 0.00288 0.00680 0.01531 0.02153 Eigenvalues --- 0.02176 0.02192 0.02202 0.02208 0.02225 Eigenvalues --- 0.02266 0.02601 0.03227 0.03466 0.04119 Eigenvalues --- 0.05259 0.05415 0.09304 0.09537 0.12524 Eigenvalues --- 0.13630 0.14797 0.15767 0.16000 0.16002 Eigenvalues --- 0.16005 0.16014 0.16513 0.17901 0.21985 Eigenvalues --- 0.22080 0.23264 0.24130 0.25080 0.25373 Eigenvalues --- 0.26642 0.28326 0.31655 0.33632 0.34251 Eigenvalues --- 0.34517 0.34589 0.35324 0.35483 0.35534 Eigenvalues --- 0.35581 0.35740 0.37623 0.42846 0.44344 Eigenvalues --- 0.46560 0.46991 0.47413 0.48073 RFO step: Lambda=-3.51422451D-04 EMin= 5.42426503D-07 Quartic linear search produced a step of 0.45408. Iteration 1 RMS(Cart)= 0.14763951 RMS(Int)= 0.04543681 Iteration 2 RMS(Cart)= 0.12723912 RMS(Int)= 0.00379950 Iteration 3 RMS(Cart)= 0.00631148 RMS(Int)= 0.00012401 Iteration 4 RMS(Cart)= 0.00001128 RMS(Int)= 0.00012386 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00012386 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62628 -0.00007 -0.00066 -0.00225 -0.00293 2.62335 R2 2.63096 -0.00005 0.00117 0.00337 0.00452 2.63549 R3 2.04817 0.00001 -0.00002 -0.00002 -0.00005 2.04813 R4 2.63044 -0.00002 0.00097 0.00280 0.00377 2.63421 R5 2.04744 -0.00001 0.00003 0.00010 0.00013 2.04757 R6 2.62630 0.00023 -0.00098 -0.00271 -0.00367 2.62263 R7 2.04786 0.00006 -0.00011 -0.00008 -0.00019 2.04767 R8 2.63949 0.00056 0.00030 0.00223 0.00255 2.64204 R9 2.05421 -0.00066 0.00125 0.00073 0.00198 2.05619 R10 2.63873 -0.00050 -0.00074 -0.00276 -0.00351 2.63523 R11 2.86428 0.00018 -0.00051 -0.00040 -0.00091 2.86337 R12 2.04992 0.00006 -0.00010 -0.00024 -0.00034 2.04958 R13 2.91348 0.00027 0.00321 0.00599 0.00920 2.92268 R14 2.06554 0.00006 -0.00013 -0.00050 -0.00063 2.06491 R15 2.07157 -0.00028 -0.00040 -0.00117 -0.00157 2.06999 R16 2.09466 0.00028 -0.00201 -0.00139 -0.00340 2.09126 R17 2.06806 -0.00011 -0.00021 0.00040 0.00018 2.06824 R18 2.93847 -0.00075 0.00434 0.00492 0.00926 2.94773 R19 2.25844 0.00005 -0.00003 -0.00006 -0.00010 2.25834 R20 2.25426 0.00009 -0.00063 -0.00151 -0.00213 2.25213 A1 2.09728 0.00004 0.00029 0.00031 0.00059 2.09787 A2 2.09613 -0.00000 -0.00007 -0.00001 -0.00008 2.09605 A3 2.08977 -0.00003 -0.00021 -0.00030 -0.00050 2.08927 A4 2.08270 0.00003 0.00005 0.00018 0.00023 2.08293 A5 2.10112 -0.00005 0.00006 -0.00004 0.00002 2.10114 A6 2.09936 0.00002 -0.00011 -0.00014 -0.00025 2.09911 A7 2.09663 0.00006 -0.00061 -0.00052 -0.00110 2.09553 A8 2.09690 -0.00013 0.00048 0.00020 0.00066 2.09756 A9 2.08966 0.00006 0.00013 0.00032 0.00043 2.09008 A10 2.11762 -0.00036 0.00076 0.00022 0.00092 2.11854 A11 2.06726 0.00081 -0.00120 0.00207 0.00073 2.06798 A12 2.09814 -0.00045 0.00037 -0.00261 -0.00237 2.09577 A13 2.05612 0.00019 0.00001 0.00083 0.00085 2.05697 A14 2.11846 0.00088 -0.00705 -0.01657 -0.02366 2.09479 A15 2.10849 -0.00107 0.00710 0.01588 0.02293 2.13142 A16 2.11601 0.00004 -0.00049 -0.00103 -0.00152 2.11449 A17 2.08598 -0.00005 0.00028 0.00040 0.00068 2.08666 A18 2.08119 0.00001 0.00021 0.00062 0.00083 2.08203 A19 1.98166 0.00118 -0.00984 -0.01988 -0.02977 1.95189 A20 1.88883 -0.00019 0.00144 0.00145 0.00263 1.89147 A21 1.90782 -0.00046 0.00451 0.01182 0.01637 1.92419 A22 1.92080 -0.00064 0.00099 -0.00114 -0.00031 1.92050 A23 1.90506 -0.00018 0.00210 0.00571 0.00795 1.91301 A24 1.85539 0.00023 0.00160 0.00357 0.00508 1.86047 A25 1.88617 -0.00007 0.00102 0.00641 0.00768 1.89385 A26 1.93011 -0.00050 -0.00390 -0.00714 -0.01156 1.91855 A27 2.06060 0.00169 -0.01103 -0.00352 -0.01492 2.04568 A28 1.82801 0.00011 0.00611 0.00281 0.00897 1.83698 A29 1.76223 -0.00097 0.01383 0.01112 0.02508 1.78731 A30 1.97168 -0.00045 -0.00129 -0.00587 -0.00783 1.96385 A31 2.09766 0.00021 -0.00387 0.00005 -0.00384 2.09382 A32 2.11851 -0.00028 0.00586 0.00313 0.00898 2.12749 A33 2.06426 0.00006 -0.00163 -0.00288 -0.00454 2.05972 D1 0.00072 -0.00001 0.00056 0.00200 0.00257 0.00330 D2 -3.13973 -0.00001 -0.00105 -0.00273 -0.00377 3.13969 D3 3.13863 0.00001 0.00119 0.00370 0.00487 -3.13969 D4 -0.00182 0.00001 -0.00042 -0.00103 -0.00148 -0.00329 D5 0.00002 0.00001 0.00100 0.00261 0.00357 0.00360 D6 3.13903 0.00001 0.00054 0.00106 0.00152 3.14055 D7 -3.13790 -0.00001 0.00037 0.00092 0.00129 -3.13661 D8 0.00111 -0.00002 -0.00009 -0.00064 -0.00076 0.00035 D9 -0.00261 0.00005 -0.00126 -0.00291 -0.00415 -0.00677 D10 3.13963 -0.00002 -0.00191 -0.00644 -0.00837 3.13126 D11 3.13784 0.00005 0.00035 0.00182 0.00218 3.14002 D12 -0.00310 -0.00002 -0.00030 -0.00172 -0.00204 -0.00514 D13 0.00383 -0.00010 0.00044 -0.00076 -0.00036 0.00346 D14 3.12580 -0.00004 -0.00620 -0.01977 -0.02605 3.09975 D15 -3.13842 -0.00002 0.00108 0.00276 0.00384 -3.13458 D16 -0.01644 0.00003 -0.00555 -0.01625 -0.02185 -0.03829 D17 -0.00301 0.00009 0.00108 0.00520 0.00631 0.00329 D18 3.12220 0.00022 0.00463 0.01594 0.02036 -3.14062 D19 -3.12464 0.00002 0.00783 0.02449 0.03236 -3.09228 D20 0.00057 0.00015 0.01138 0.03522 0.04642 0.04699 D21 0.00109 -0.00005 -0.00180 -0.00612 -0.00790 -0.00681 D22 -3.13793 -0.00005 -0.00134 -0.00457 -0.00586 3.13940 D23 -3.12422 -0.00019 -0.00512 -0.01647 -0.02181 3.13716 D24 0.01995 -0.00019 -0.00466 -0.01493 -0.01976 0.00019 D25 0.93975 0.00033 0.10118 0.27772 0.37882 1.31857 D26 3.07767 0.00016 0.09686 0.26404 0.36090 -2.84462 D27 -1.19182 0.00008 0.10188 0.27533 0.37730 -0.81452 D28 -2.21871 0.00047 0.10473 0.28862 0.39327 -1.82544 D29 -0.08079 0.00030 0.10041 0.27494 0.37534 0.29455 D30 1.93290 0.00022 0.10542 0.28624 0.39175 2.32465 D31 2.99303 0.00000 0.00976 -0.01022 -0.00043 2.99260 D32 1.00155 0.00017 0.00395 -0.01338 -0.00924 0.99231 D33 -1.30704 -0.00030 0.02179 0.00655 0.02825 -1.27879 D34 0.87287 -0.00010 0.01408 0.00255 0.01657 0.88944 D35 -1.11861 0.00007 0.00827 -0.00061 0.00776 -1.11085 D36 2.85600 -0.00040 0.02611 0.01932 0.04525 2.90124 D37 -1.15706 0.00009 0.01039 -0.00442 0.00595 -1.15111 D38 3.13465 0.00026 0.00458 -0.00758 -0.00286 3.13178 D39 0.82606 -0.00021 0.02242 0.01234 0.03463 0.86069 D40 -0.53956 0.00012 -0.04343 -0.00962 -0.05291 -0.59247 D41 2.68313 0.00033 -0.04832 -0.01390 -0.06208 2.62105 D42 1.51076 0.00018 -0.03768 0.00436 -0.03340 1.47736 D43 -1.54973 0.00040 -0.04257 0.00008 -0.04257 -1.59231 D44 -2.82953 -0.00038 -0.02395 0.01129 -0.01271 -2.84223 D45 0.39316 -0.00016 -0.02884 0.00701 -0.02188 0.37128 Item Value Threshold Converged? Maximum Force 0.001693 0.000450 NO RMS Force 0.000365 0.000300 NO Maximum Displacement 0.906462 0.001800 NO RMS Displacement 0.266481 0.001200 NO Predicted change in Energy=-3.650215D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.198914 -0.643747 0.242585 2 6 0 0.128650 0.052717 1.441396 3 6 0 1.198451 0.859092 1.826641 4 6 0 2.323340 0.954312 1.019396 5 6 0 2.413389 0.257091 -0.189106 6 6 0 1.331565 -0.538835 -0.564330 7 1 0 1.375792 -1.088308 -1.498388 8 6 0 3.656789 0.382561 -1.045927 9 6 0 4.839804 -0.426749 -0.464965 10 1 0 5.663443 -0.424734 -1.204074 11 1 0 4.554420 -1.477596 -0.354791 12 1 0 3.419039 0.028334 -2.051906 13 1 0 3.126546 1.621631 1.325146 14 1 0 1.154040 1.416216 2.754968 15 1 0 -0.750592 -0.025196 2.069801 16 1 0 -0.626578 -1.272831 -0.069648 17 1 0 3.944572 1.434858 -1.144618 18 5 0 5.533690 0.140886 0.811558 19 1 0 5.624205 1.322412 0.966402 20 1 0 6.048374 -0.570330 1.617534 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388217 0.000000 3 C 2.401423 1.393961 0.000000 4 C 2.769551 2.409900 1.387835 0.000000 5 C 2.429355 2.814309 2.429345 1.398108 0.000000 6 C 1.394639 2.412442 2.772844 2.391923 1.394501 7 H 2.147944 3.391111 3.857413 3.377778 2.144977 8 C 3.830205 4.329357 3.810794 2.523994 1.515232 9 C 4.699530 5.104809 4.490468 3.231602 2.535986 10 H 5.657019 6.153081 5.547035 4.242862 3.472448 11 H 4.474662 5.015535 4.634791 3.574953 2.760544 12 H 4.010684 4.799001 4.545800 3.389821 2.129245 13 H 3.856800 3.385614 2.133193 1.088089 2.159519 14 H 3.386411 2.153143 1.083582 2.143088 3.405452 15 H 2.150090 1.083527 2.154033 3.392910 3.897836 16 H 1.083822 2.147254 3.386995 3.853335 3.405338 17 H 4.502765 4.812384 4.086694 2.746321 2.155148 18 B 5.422105 5.442328 4.510046 3.318315 3.278889 19 H 5.815795 5.660288 4.532325 3.321749 3.574835 20 H 6.009331 5.955027 5.060507 4.069175 4.142667 6 7 8 9 10 6 C 0.000000 7 H 1.084592 0.000000 8 C 2.547071 2.751568 0.000000 9 C 3.511435 3.674916 1.546618 0.000000 10 H 4.380349 4.348667 2.168732 1.106647 0.000000 11 H 3.363328 3.400447 2.177980 1.094468 1.749209 12 H 2.625283 2.393351 1.092701 2.178085 2.441605 13 H 3.385216 4.287336 2.727349 3.214905 4.125580 14 H 3.856356 4.940936 4.666797 5.229660 6.276769 15 H 3.396741 4.287620 5.412858 6.151326 7.212332 16 H 2.148902 2.466744 4.694749 5.545580 6.447523 17 H 3.325659 3.618032 1.095394 2.174615 2.533008 18 B 4.473583 4.912727 2.651682 1.559871 2.097507 19 H 4.922818 5.471360 2.967071 2.392418 2.786580 20 H 5.197097 5.640062 3.704282 2.412066 2.851464 11 12 13 14 15 11 H 0.000000 12 H 2.537146 0.000000 13 H 3.803448 3.745480 0.000000 14 H 5.441262 5.492037 2.444865 0.000000 15 H 6.010929 5.863203 4.277703 2.484903 0.000000 16 H 5.192877 4.689284 4.940576 4.287193 2.479761 17 H 3.078656 1.754328 2.608406 4.795226 5.874420 18 B 2.222346 3.561438 2.872407 4.958291 6.411159 19 H 3.275673 3.955702 2.540970 4.815614 6.608447 20 H 2.635355 4.553744 3.664323 5.403205 6.835763 16 17 18 19 20 16 H 0.000000 17 H 5.420567 0.000000 18 B 6.381537 2.833070 0.000000 19 H 6.846967 2.700040 1.195063 0.000000 20 H 6.920626 4.009519 1.191774 2.046062 0.000000 Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.189487 -0.879280 -0.374946 2 6 0 2.539358 0.460050 -0.270387 3 6 0 1.585883 1.383997 0.154274 4 6 0 0.298931 0.964245 0.460296 5 6 0 -0.072467 -0.379665 0.356979 6 6 0 0.894986 -1.292724 -0.061339 7 1 0 0.632660 -2.341569 -0.147651 8 6 0 -1.486665 -0.803750 0.697745 9 6 0 -2.487188 -0.418273 -0.416879 10 1 0 -3.464452 -0.884547 -0.188385 11 1 0 -2.173455 -0.858810 -1.368383 12 1 0 -1.494522 -1.885752 0.850074 13 1 0 -0.413568 1.700281 0.827084 14 1 0 1.846935 2.431304 0.249936 15 1 0 3.544691 0.784344 -0.511570 16 1 0 2.921683 -1.608299 -0.702193 17 1 0 -1.799979 -0.352103 1.645235 18 5 0 -2.859024 1.090691 -0.550911 19 1 0 -2.921127 1.779059 0.424009 20 1 0 -3.157697 1.575037 -1.598064 --------------------------------------------------------------------- Rotational constants (GHZ): 3.4350618 1.0970333 0.9154727 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 327 symmetry adapted cartesian basis functions of A symmetry. There are 309 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 394.5785141520 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+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= 2.15D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395864/Gau-62911.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999138 0.036430 0.000826 0.019904 Ang= 4.76 deg. 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) = -336.403700206 A.U. after 13 cycles NFock= 13 Conv=0.85D-08 -V/T= 2.0047 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001371010 -0.000687456 -0.001151947 2 6 0.000709150 0.001064681 0.001253382 3 6 -0.002038911 -0.002126640 0.000173754 4 6 0.000559514 0.004154199 0.001254336 5 6 0.000092837 0.005237286 0.001181454 6 6 0.000893902 -0.001263119 -0.000073614 7 1 -0.000307856 0.000058110 -0.000474796 8 6 -0.001139168 -0.003616109 -0.000831368 9 6 -0.001405609 0.000828820 0.002138154 10 1 0.000904919 -0.000103912 0.000153865 11 1 0.000738077 -0.000010764 -0.000641844 12 1 0.000748350 -0.000295417 -0.000697343 13 1 -0.000130608 -0.002270357 -0.001198628 14 1 -0.000288538 0.000138138 0.000082574 15 1 -0.000035255 0.000001309 -0.000101280 16 1 -0.000037344 0.000123754 -0.000181847 17 1 -0.000793704 -0.000781983 0.001157709 18 5 -0.000539859 0.000177560 -0.001791797 19 1 0.000009869 0.000044642 0.000119991 20 1 0.000689220 -0.000672742 -0.000370756 ------------------------------------------------------------------- Cartesian Forces: Max 0.005237286 RMS 0.001326124 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004491451 RMS 0.000964350 Search for a local minimum. Step number 19 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 18 19 DE= -2.55D-04 DEPred=-3.65D-04 R= 6.99D-01 TightC=F SS= 1.41D+00 RLast= 9.43D-01 DXNew= 8.2802D-01 2.8297D+00 Trust test= 6.99D-01 RLast= 9.43D-01 DXMaxT set to 8.28D-01 ITU= 1 0 1 -1 1 1 1 1 1 1 1 0 1 -1 1 -1 1 1 0 Eigenvalues --- 0.00003 0.00066 0.00621 0.01558 0.02151 Eigenvalues --- 0.02186 0.02198 0.02208 0.02221 0.02240 Eigenvalues --- 0.02365 0.02640 0.03076 0.03242 0.04399 Eigenvalues --- 0.05155 0.05424 0.08808 0.09221 0.12457 Eigenvalues --- 0.12793 0.13502 0.15568 0.15995 0.16002 Eigenvalues --- 0.16007 0.16014 0.16131 0.16900 0.21986 Eigenvalues --- 0.22059 0.23002 0.24164 0.25101 0.25390 Eigenvalues --- 0.26852 0.28388 0.31922 0.33446 0.34258 Eigenvalues --- 0.34529 0.34590 0.35272 0.35500 0.35534 Eigenvalues --- 0.35580 0.35781 0.36523 0.42838 0.44007 Eigenvalues --- 0.46297 0.46934 0.47196 0.49056 Eigenvalue 1 is 2.70D-05 Eigenvector: D28 D30 D25 D29 D27 1 -0.34983 -0.33631 -0.32701 -0.32555 -0.31349 D26 D43 D42 D41 D40 1 -0.30273 -0.24886 -0.24155 -0.22585 -0.21854 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 19 18 RFO step: Lambda=-1.16648709D-03. DidBck=T Rises=F RFO-DIIS coefs: -0.24995 1.24995 Iteration 1 RMS(Cart)= 0.16316955 RMS(Int)= 0.01952357 Iteration 2 RMS(Cart)= 0.04323208 RMS(Int)= 0.00066893 Iteration 3 RMS(Cart)= 0.00081747 RMS(Int)= 0.00044178 Iteration 4 RMS(Cart)= 0.00000023 RMS(Int)= 0.00044178 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62335 0.00096 0.00366 -0.00374 -0.00007 2.62328 R2 2.63549 -0.00135 -0.00565 0.00431 -0.00133 2.63416 R3 2.04813 0.00001 0.00006 0.00007 0.00013 2.04825 R4 2.63421 -0.00096 -0.00471 0.00329 -0.00142 2.63278 R5 2.04757 -0.00003 -0.00016 0.00020 0.00004 2.04761 R6 2.62263 0.00175 0.00459 -0.00316 0.00142 2.62405 R7 2.04767 0.00015 0.00024 0.00043 0.00067 2.04834 R8 2.64204 0.00086 -0.00319 0.00598 0.00278 2.64482 R9 2.05619 -0.00183 -0.00247 -0.00710 -0.00957 2.04662 R10 2.63523 -0.00046 0.00438 -0.00501 -0.00063 2.63459 R11 2.86337 -0.00058 0.00113 0.00495 0.00608 2.86946 R12 2.04958 0.00037 0.00043 -0.00010 0.00032 2.04991 R13 2.92268 0.00002 -0.01150 0.00062 -0.01087 2.91181 R14 2.06491 0.00057 0.00079 -0.00033 0.00046 2.06537 R15 2.06999 -0.00106 0.00197 -0.00171 0.00025 2.07025 R16 2.09126 0.00057 0.00425 0.00667 0.01092 2.10218 R17 2.06824 -0.00025 -0.00023 0.00232 0.00210 2.07034 R18 2.94773 -0.00176 -0.01157 -0.00807 -0.01964 2.92809 R19 2.25834 0.00006 0.00012 -0.00058 -0.00046 2.25788 R20 2.25213 0.00045 0.00267 -0.00263 0.00004 2.25216 A1 2.09787 0.00024 -0.00074 -0.00017 -0.00090 2.09698 A2 2.09605 -0.00001 0.00010 -0.00004 0.00005 2.09610 A3 2.08927 -0.00023 0.00063 0.00022 0.00085 2.09011 A4 2.08293 0.00016 -0.00028 -0.00008 -0.00036 2.08257 A5 2.10114 -0.00016 -0.00002 -0.00051 -0.00052 2.10062 A6 2.09911 0.00000 0.00032 0.00057 0.00089 2.10000 A7 2.09553 0.00007 0.00137 0.00177 0.00311 2.09864 A8 2.09756 -0.00027 -0.00083 -0.00224 -0.00305 2.09451 A9 2.09008 0.00020 -0.00053 0.00045 -0.00006 2.09002 A10 2.11854 -0.00117 -0.00116 -0.00312 -0.00421 2.11433 A11 2.06798 0.00210 -0.00091 0.01452 0.01376 2.08174 A12 2.09577 -0.00091 0.00297 -0.01242 -0.00931 2.08646 A13 2.05697 0.00079 -0.00106 0.00196 0.00089 2.05786 A14 2.09479 0.00370 0.02958 -0.01322 0.01642 2.11121 A15 2.13142 -0.00449 -0.02866 0.01129 -0.01731 2.11410 A16 2.11449 -0.00009 0.00190 -0.00039 0.00150 2.11598 A17 2.08666 -0.00013 -0.00085 -0.00013 -0.00097 2.08569 A18 2.08203 0.00023 -0.00104 0.00051 -0.00052 2.08150 A19 1.95189 0.00341 0.03721 -0.00925 0.02798 1.97988 A20 1.89147 -0.00005 -0.00329 -0.00715 -0.01010 1.88137 A21 1.92419 -0.00204 -0.02046 0.01886 -0.00179 1.92240 A22 1.92050 -0.00172 0.00039 -0.01090 -0.01029 1.91021 A23 1.91301 -0.00046 -0.00994 0.00746 -0.00276 1.91025 A24 1.86047 0.00071 -0.00635 0.00126 -0.00508 1.85539 A25 1.89385 -0.00020 -0.00960 0.01460 0.00675 1.90060 A26 1.91855 -0.00009 0.01445 -0.00402 0.00880 1.92735 A27 2.04568 0.00173 0.01865 0.05414 0.07174 2.11742 A28 1.83698 -0.00011 -0.01121 -0.01755 -0.02943 1.80754 A29 1.78731 -0.00116 -0.03135 -0.04896 -0.08003 1.70728 A30 1.96385 -0.00042 0.00979 -0.00783 -0.00044 1.96341 A31 2.09382 0.00057 0.00480 0.01781 0.02255 2.11637 A32 2.12749 -0.00093 -0.01122 -0.01762 -0.02889 2.09859 A33 2.05972 0.00034 0.00567 -0.00085 0.00476 2.06448 D1 0.00330 -0.00000 -0.00322 0.00026 -0.00297 0.00032 D2 3.13969 -0.00001 0.00471 -0.00337 0.00133 3.14101 D3 -3.13969 0.00009 -0.00608 0.00264 -0.00343 3.14007 D4 -0.00329 0.00009 0.00184 -0.00100 0.00087 -0.00242 D5 0.00360 -0.00004 -0.00447 0.00265 -0.00178 0.00182 D6 3.14055 0.00005 -0.00190 0.00053 -0.00129 3.13926 D7 -3.13661 -0.00013 -0.00161 0.00028 -0.00133 -3.13794 D8 0.00035 -0.00004 0.00095 -0.00184 -0.00084 -0.00050 D9 -0.00677 0.00013 0.00519 0.00039 0.00558 -0.00119 D10 3.13126 0.00005 0.01047 -0.00698 0.00353 3.13479 D11 3.14002 0.00014 -0.00273 0.00403 0.00128 3.14131 D12 -0.00514 0.00005 0.00255 -0.00334 -0.00076 -0.00590 D13 0.00346 -0.00022 0.00045 -0.00400 -0.00352 -0.00005 D14 3.09975 0.00049 0.03256 -0.02999 0.00271 3.10246 D15 -3.13458 -0.00014 -0.00480 0.00334 -0.00147 -3.13605 D16 -0.03829 0.00057 0.02731 -0.02265 0.00476 -0.03353 D17 0.00329 0.00017 -0.00788 0.00673 -0.00118 0.00211 D18 -3.14062 0.00059 -0.02545 0.02304 -0.00222 3.14034 D19 -3.09228 -0.00062 -0.04045 0.03244 -0.00802 -3.10030 D20 0.04699 -0.00021 -0.05802 0.04874 -0.00905 0.03794 D21 -0.00681 -0.00004 0.00988 -0.00604 0.00382 -0.00299 D22 3.13940 -0.00013 0.00732 -0.00393 0.00333 -3.14045 D23 3.13716 -0.00048 0.02726 -0.02268 0.00481 -3.14122 D24 0.00019 -0.00057 0.02470 -0.02056 0.00433 0.00451 D25 1.31857 0.00013 -0.47351 0.21587 -0.25752 1.06106 D26 -2.84462 0.00011 -0.45110 0.19156 -0.25956 -3.10418 D27 -0.81452 -0.00019 -0.47161 0.19938 -0.27234 -1.08686 D28 -1.82544 0.00058 -0.49156 0.23288 -0.25856 -2.08400 D29 0.29455 0.00055 -0.46916 0.20857 -0.26061 0.03394 D30 2.32465 0.00025 -0.48966 0.21639 -0.27338 2.05127 D31 2.99260 0.00066 0.00054 -0.06252 -0.06226 2.93034 D32 0.99231 0.00096 0.01155 -0.04755 -0.03561 0.95670 D33 -1.27879 0.00008 -0.03531 -0.08143 -0.11711 -1.39590 D34 0.88944 -0.00035 -0.02071 -0.03998 -0.06080 0.82864 D35 -1.11085 -0.00006 -0.00970 -0.02501 -0.03416 -1.14500 D36 2.90124 -0.00093 -0.05656 -0.05889 -0.11566 2.78559 D37 -1.15111 0.00006 -0.00744 -0.03954 -0.04715 -1.19826 D38 3.13178 0.00035 0.00358 -0.02457 -0.02051 3.11128 D39 0.86069 -0.00052 -0.04328 -0.05845 -0.10201 0.75868 D40 -0.59247 0.00044 0.06614 0.16364 0.23060 -0.36187 D41 2.62105 0.00089 0.07760 0.17459 0.25302 2.87406 D42 1.47736 0.00028 0.04175 0.17599 0.21658 1.69394 D43 -1.59231 0.00074 0.05322 0.18694 0.23899 -1.35331 D44 -2.84223 -0.00065 0.01588 0.12603 0.14226 -2.69998 D45 0.37128 -0.00019 0.02735 0.13698 0.16467 0.53595 Item Value Threshold Converged? Maximum Force 0.004491 0.000450 NO RMS Force 0.000964 0.000300 NO Maximum Displacement 0.749162 0.001800 NO RMS Displacement 0.200935 0.001200 NO Predicted change in Energy=-3.389981D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.081263 -0.513970 0.149588 2 6 0 0.050962 0.078236 1.404747 3 6 0 1.186174 0.732772 1.877930 4 6 0 2.335569 0.789736 1.100873 5 6 0 2.382981 0.196590 -0.165916 6 6 0 1.237946 -0.452281 -0.625871 7 1 0 1.250737 -0.920553 -1.604273 8 6 0 3.641521 0.262728 -1.012907 9 6 0 4.862236 -0.404006 -0.349901 10 1 0 5.670290 -0.510067 -1.107059 11 1 0 4.630356 -1.438843 -0.074882 12 1 0 3.429767 -0.230674 -1.964875 13 1 0 3.196895 1.333778 1.468406 14 1 0 1.172726 1.204467 2.853758 15 1 0 -0.846527 0.032794 2.010160 16 1 0 -0.794295 -1.027660 -0.230328 17 1 0 3.880473 1.304592 -1.252911 18 5 0 5.687638 0.327849 0.738212 19 1 0 5.656328 1.517502 0.844704 20 1 0 6.444814 -0.281206 1.428218 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388183 0.000000 3 C 2.400492 1.393208 0.000000 4 C 2.772452 2.412054 1.388586 0.000000 5 C 2.429474 2.814126 2.428403 1.399580 0.000000 6 C 1.393936 2.411180 2.770568 2.393539 1.394166 7 H 2.146859 3.389873 3.855306 3.379314 2.144494 8 C 3.824930 4.332575 3.821859 2.539943 1.518450 9 C 4.808252 5.143900 4.446226 3.148620 2.557591 10 H 5.728561 6.183213 5.528300 4.205332 3.491635 11 H 4.647583 5.045957 4.515725 3.408080 2.780939 12 H 3.970352 4.781852 4.552921 3.411351 2.124752 13 H 3.854947 3.387822 2.138204 1.083026 2.150967 14 H 3.384798 2.150903 1.083937 2.144018 3.405726 15 H 2.149761 1.083548 2.153910 3.394923 3.897673 16 H 1.083889 2.147309 3.386167 3.856303 3.405587 17 H 4.439388 4.819985 4.169939 2.862185 2.156782 18 B 5.699700 5.681434 4.661126 3.403120 3.428619 19 H 5.974230 5.814230 4.654636 3.409209 3.671643 20 H 6.494910 6.403991 5.374354 4.259104 4.389537 6 7 8 9 10 6 C 0.000000 7 H 1.084763 0.000000 8 C 2.537362 2.732346 0.000000 9 C 3.635103 3.857875 1.540863 0.000000 10 H 4.458762 4.466338 2.173012 1.112425 0.000000 11 H 3.575659 3.745595 2.180144 1.095578 1.734785 12 H 2.578007 2.313901 1.092945 2.165677 2.415337 13 H 3.378385 4.279123 2.738933 3.016536 4.018764 14 H 3.854464 4.939214 4.683260 5.144230 6.233441 15 H 3.395436 4.286200 5.416122 6.192791 7.244354 16 H 2.148842 2.466040 4.685509 5.692064 6.544267 17 H 3.234614 3.462692 1.095527 2.167624 2.552980 18 B 4.719013 5.170284 2.693929 1.549480 2.026679 19 H 5.056159 5.599182 3.014071 2.397885 2.814358 20 H 5.600002 6.048405 3.756782 2.383556 2.660808 11 12 13 14 15 11 H 0.000000 12 H 2.544240 0.000000 13 H 3.481949 3.780100 0.000000 14 H 5.245877 5.511179 2.456255 0.000000 15 H 6.042298 5.844400 4.281976 2.482309 0.000000 16 H 5.442433 4.635358 4.938794 4.285225 2.479330 17 H 3.078394 1.751306 2.806010 4.920026 5.882995 18 B 2.213632 3.566035 2.783680 5.062453 6.663349 19 H 3.261631 3.988412 2.543928 4.923107 6.771246 20 H 2.625203 4.539399 3.627501 5.659885 7.321264 16 17 18 19 20 16 H 0.000000 17 H 5.323395 0.000000 18 B 6.692603 2.860846 0.000000 19 H 7.017413 2.756625 1.194820 0.000000 20 H 7.464092 4.034731 1.191794 2.048793 0.000000 Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.299231 -0.813945 -0.272538 2 6 0 2.567801 0.546714 -0.213125 3 6 0 1.537263 1.432842 0.093138 4 6 0 0.255033 0.957771 0.334728 5 6 0 -0.032602 -0.410729 0.277296 6 6 0 1.010087 -1.284413 -0.027944 7 1 0 0.811475 -2.349603 -0.079296 8 6 0 -1.435895 -0.925941 0.543786 9 6 0 -2.486477 -0.381254 -0.443054 10 1 0 -3.427138 -0.963329 -0.325431 11 1 0 -2.184184 -0.587367 -1.475734 12 1 0 -1.408757 -2.016742 0.480987 13 1 0 -0.526101 1.656693 0.607274 14 1 0 1.735940 2.496966 0.148689 15 1 0 3.568763 0.916075 -0.402129 16 1 0 3.091243 -1.514394 -0.511078 17 1 0 -1.738266 -0.684270 1.568650 18 5 0 -3.092297 1.034839 -0.274093 19 1 0 -3.063642 1.599944 0.778253 20 1 0 -3.684493 1.545562 -1.173448 --------------------------------------------------------------------- Rotational constants (GHZ): 3.6148246 1.0579116 0.8701954 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 327 symmetry adapted cartesian basis functions of A symmetry. There are 309 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 393.0534870940 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+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= 2.06D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395864/Gau-62911.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999588 -0.021647 -0.003311 -0.018555 Ang= -3.29 deg. 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) = -336.403619769 A.U. after 12 cycles NFock= 12 Conv=0.65D-08 -V/T= 2.0047 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000604933 -0.000304110 -0.000930149 2 6 0.000582335 0.000148900 0.000722992 3 6 -0.000801475 -0.000090957 0.000471607 4 6 -0.001081810 0.000858996 -0.002137205 5 6 0.001799410 0.002528893 0.001302455 6 6 0.000005625 -0.001262252 -0.000170379 7 1 -0.000171213 0.000031015 -0.000187989 8 6 -0.001075255 -0.001760159 0.000161331 9 6 0.000827413 -0.001690464 0.000307493 10 1 -0.000656461 -0.000163976 -0.000870612 11 1 0.000599687 0.000086799 -0.000282525 12 1 0.000262564 0.000363172 -0.000576526 13 1 0.001315908 -0.000152521 0.001063667 14 1 -0.000049353 0.000082163 -0.000035757 15 1 0.000094198 0.000028434 0.000030359 16 1 0.000035709 0.000086556 -0.000149912 17 1 -0.000586041 0.000143651 0.001150423 18 5 -0.002328026 0.001463328 0.000168263 19 1 0.000316992 0.000204718 -0.000190241 20 1 0.000304860 -0.000602186 0.000152702 ------------------------------------------------------------------- Cartesian Forces: Max 0.002528893 RMS 0.000871399 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002885779 RMS 0.000598877 Search for a local minimum. Step number 20 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 18 19 20 DE= 8.04D-05 DEPred=-3.39D-04 R=-2.37D-01 Trust test=-2.37D-01 RLast= 8.68D-01 DXMaxT set to 4.14D-01 ITU= -1 1 0 1 -1 1 1 1 1 1 1 1 0 1 -1 1 -1 1 1 0 Eigenvalues --- 0.00008 0.00147 0.00655 0.01549 0.02146 Eigenvalues --- 0.02186 0.02198 0.02208 0.02222 0.02237 Eigenvalues --- 0.02392 0.02604 0.02677 0.03212 0.04510 Eigenvalues --- 0.04999 0.05401 0.08915 0.09714 0.11897 Eigenvalues --- 0.13229 0.13673 0.15798 0.15996 0.16003 Eigenvalues --- 0.16010 0.16014 0.16081 0.17350 0.21991 Eigenvalues --- 0.22078 0.22872 0.24172 0.25101 0.25403 Eigenvalues --- 0.26978 0.28399 0.31530 0.33330 0.34137 Eigenvalues --- 0.34490 0.34613 0.35126 0.35497 0.35534 Eigenvalues --- 0.35557 0.35610 0.36269 0.42852 0.43541 Eigenvalues --- 0.46247 0.46922 0.47166 0.49085 Eigenvalue 1 is 7.62D-05 Eigenvector: D28 D30 D29 D25 D27 1 0.39512 0.39493 0.38262 0.37350 0.37331 D26 D42 D43 D44 D45 1 0.36100 0.14469 0.13918 0.13215 0.12664 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 20 19 18 RFO step: Lambda=-7.48178956D-04. DidBck=T Rises=T En-DIIS coefs: 0.47813 0.52187 0.00000 Iteration 1 RMS(Cart)= 0.14090663 RMS(Int)= 0.03951362 Iteration 2 RMS(Cart)= 0.10876391 RMS(Int)= 0.00280041 Iteration 3 RMS(Cart)= 0.00456713 RMS(Int)= 0.00017235 Iteration 4 RMS(Cart)= 0.00000592 RMS(Int)= 0.00017232 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00017232 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62328 0.00084 0.00003 -0.00052 -0.00050 2.62278 R2 2.63416 -0.00084 0.00069 0.00103 0.00172 2.63588 R3 2.04825 -0.00002 -0.00007 -0.00003 -0.00010 2.04816 R4 2.63278 -0.00034 0.00074 0.00124 0.00196 2.63475 R5 2.04761 -0.00006 -0.00002 0.00005 0.00002 2.04763 R6 2.62405 0.00051 -0.00074 -0.00042 -0.00116 2.62289 R7 2.04834 0.00000 -0.00035 0.00013 -0.00022 2.04812 R8 2.64482 -0.00037 -0.00145 0.00241 0.00098 2.64580 R9 2.04662 0.00133 0.00499 -0.00144 0.00355 2.05017 R10 2.63459 0.00022 0.00033 -0.00223 -0.00189 2.63271 R11 2.86946 -0.00203 -0.00317 -0.00281 -0.00599 2.86347 R12 2.04991 0.00015 -0.00017 0.00043 0.00026 2.05016 R13 2.91181 -0.00074 0.00568 0.00129 0.00696 2.91877 R14 2.06537 0.00029 -0.00024 0.00064 0.00040 2.06576 R15 2.07025 -0.00024 -0.00013 -0.00198 -0.00211 2.06813 R16 2.10218 0.00013 -0.00570 0.00179 -0.00391 2.09827 R17 2.07034 -0.00028 -0.00110 0.00032 -0.00078 2.06956 R18 2.92809 -0.00031 0.01025 -0.00114 0.00911 2.93720 R19 2.25788 0.00018 0.00024 -0.00043 -0.00019 2.25770 R20 2.25216 0.00059 -0.00002 0.00027 0.00025 2.25241 A1 2.09698 0.00000 0.00047 0.00024 0.00071 2.09769 A2 2.09610 0.00013 -0.00003 0.00044 0.00041 2.09651 A3 2.09011 -0.00013 -0.00044 -0.00067 -0.00112 2.08899 A4 2.08257 0.00025 0.00019 0.00084 0.00101 2.08358 A5 2.10062 -0.00004 0.00027 -0.00023 0.00005 2.10067 A6 2.10000 -0.00021 -0.00046 -0.00061 -0.00107 2.09893 A7 2.09864 -0.00025 -0.00162 -0.00005 -0.00167 2.09697 A8 2.09451 0.00011 0.00159 -0.00092 0.00067 2.09518 A9 2.09002 0.00014 0.00003 0.00096 0.00099 2.09102 A10 2.11433 -0.00031 0.00220 -0.00233 -0.00009 2.11424 A11 2.08174 -0.00005 -0.00718 0.00779 0.00059 2.08234 A12 2.08646 0.00037 0.00486 -0.00529 -0.00044 2.08602 A13 2.05786 0.00066 -0.00046 0.00312 0.00260 2.06046 A14 2.11121 0.00095 -0.00857 -0.00613 -0.01482 2.09639 A15 2.11410 -0.00161 0.00904 0.00309 0.01200 2.12610 A16 2.11598 -0.00036 -0.00078 -0.00181 -0.00256 2.11342 A17 2.08569 0.00005 0.00051 0.00005 0.00053 2.08622 A18 2.08150 0.00031 0.00027 0.00178 0.00204 2.08354 A19 1.97988 0.00021 -0.01460 -0.00845 -0.02306 1.95681 A20 1.88137 0.00067 0.00527 0.00621 0.01146 1.89283 A21 1.92240 -0.00114 0.00093 -0.00119 -0.00027 1.92213 A22 1.91021 -0.00019 0.00537 -0.00113 0.00426 1.91446 A23 1.91025 0.00034 0.00144 0.00216 0.00357 1.91382 A24 1.85539 0.00012 0.00265 0.00318 0.00582 1.86122 A25 1.90060 -0.00035 -0.00352 0.00508 0.00095 1.90154 A26 1.92735 0.00141 -0.00459 0.00138 -0.00260 1.92475 A27 2.11742 -0.00289 -0.03744 0.00673 -0.03029 2.08713 A28 1.80754 -0.00048 0.01536 -0.00735 0.00825 1.81580 A29 1.70728 0.00175 0.04176 -0.00576 0.03597 1.74325 A30 1.96341 0.00079 0.00023 -0.00286 -0.00166 1.96175 A31 2.11637 0.00033 -0.01177 0.00923 -0.00251 2.11387 A32 2.09859 -0.00059 0.01508 -0.00978 0.00533 2.10393 A33 2.06448 0.00023 -0.00249 0.00008 -0.00237 2.06211 D1 0.00032 0.00008 0.00155 0.00063 0.00219 0.00252 D2 3.14101 0.00005 -0.00069 -0.00018 -0.00085 3.14016 D3 3.14007 0.00010 0.00179 0.00438 0.00615 -3.13697 D4 -0.00242 0.00006 -0.00046 0.00357 0.00310 0.00068 D5 0.00182 -0.00006 0.00093 -0.00205 -0.00116 0.00066 D6 3.13926 0.00002 0.00067 0.00252 0.00312 -3.14080 D7 -3.13794 -0.00007 0.00069 -0.00579 -0.00510 3.14015 D8 -0.00050 0.00000 0.00044 -0.00122 -0.00082 -0.00131 D9 -0.00119 -0.00004 -0.00291 0.00177 -0.00113 -0.00232 D10 3.13479 0.00005 -0.00184 -0.00083 -0.00269 3.13210 D11 3.14131 -0.00001 -0.00067 0.00257 0.00192 -3.13996 D12 -0.00590 0.00008 0.00040 -0.00003 0.00035 -0.00555 D13 -0.00005 -0.00003 0.00184 -0.00281 -0.00101 -0.00106 D14 3.10246 0.00052 -0.00141 0.00229 0.00080 3.10326 D15 -3.13605 -0.00012 0.00077 -0.00022 0.00056 -3.13549 D16 -0.03353 0.00043 -0.00248 0.00489 0.00236 -0.03117 D17 0.00211 0.00006 0.00062 0.00140 0.00202 0.00414 D18 3.14034 0.00014 0.00116 0.02713 0.02812 -3.11473 D19 -3.10030 -0.00049 0.00418 -0.00401 0.00020 -3.10010 D20 0.03794 -0.00040 0.00473 0.02172 0.02629 0.06422 D21 -0.00299 -0.00002 -0.00199 0.00103 -0.00094 -0.00393 D22 -3.14045 -0.00009 -0.00174 -0.00353 -0.00521 3.13753 D23 -3.14122 -0.00011 -0.00251 -0.02473 -0.02745 3.11452 D24 0.00451 -0.00018 -0.00226 -0.02929 -0.03172 -0.02720 D25 1.06106 0.00008 0.13439 0.20485 0.33929 1.40035 D26 -3.10418 0.00044 0.13546 0.20238 0.33784 -2.76634 D27 -1.08686 0.00035 0.14213 0.20902 0.35115 -0.73570 D28 -2.08400 0.00017 0.13494 0.23142 0.36637 -1.71764 D29 0.03394 0.00053 0.13600 0.22895 0.36491 0.39886 D30 2.05127 0.00045 0.14267 0.23558 0.37823 2.42949 D31 2.93034 0.00065 0.03249 -0.01146 0.02113 2.95147 D32 0.95670 0.00066 0.01858 -0.00623 0.01216 0.96885 D33 -1.39590 0.00091 0.06112 -0.01087 0.05038 -1.34552 D34 0.82864 -0.00020 0.03173 -0.01297 0.01883 0.84747 D35 -1.14500 -0.00019 0.01782 -0.00774 0.00986 -1.13514 D36 2.78559 0.00006 0.06036 -0.01239 0.04809 2.83367 D37 -1.19826 -0.00044 0.02461 -0.01737 0.00732 -1.19094 D38 3.11128 -0.00042 0.01070 -0.01215 -0.00166 3.10962 D39 0.75868 -0.00018 0.05324 -0.01679 0.03657 0.79525 D40 -0.36187 -0.00010 -0.12035 0.05307 -0.06757 -0.42944 D41 2.87406 0.00017 -0.13204 0.05903 -0.07330 2.80076 D42 1.69394 -0.00059 -0.11303 0.05832 -0.05428 1.63966 D43 -1.35331 -0.00032 -0.12472 0.06428 -0.06001 -1.41332 D44 -2.69998 -0.00006 -0.07424 0.04652 -0.02786 -2.72783 D45 0.53595 0.00022 -0.08594 0.05249 -0.03359 0.50237 Item Value Threshold Converged? Maximum Force 0.002886 0.000450 NO RMS Force 0.000599 0.000300 NO Maximum Displacement 0.768142 0.001800 NO RMS Displacement 0.242686 0.001200 NO Predicted change in Energy=-6.437156D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.221380 -0.685103 0.259710 2 6 0 0.106691 0.047474 1.432950 3 6 0 1.136089 0.911966 1.802976 4 6 0 2.264722 1.034103 1.004390 5 6 0 2.396739 0.298833 -0.179764 6 6 0 1.358328 -0.557956 -0.538275 7 1 0 1.436517 -1.135133 -1.453569 8 6 0 3.654071 0.423920 -1.016156 9 6 0 4.813317 -0.428308 -0.454480 10 1 0 5.634248 -0.457517 -1.201547 11 1 0 4.503718 -1.474452 -0.358971 12 1 0 3.423953 0.106018 -2.036435 13 1 0 3.041316 1.737217 1.286435 14 1 0 1.053862 1.495795 2.712395 15 1 0 -0.775886 -0.048158 2.054253 16 1 0 -0.573523 -1.357446 -0.041601 17 1 0 3.963440 1.471944 -1.076705 18 5 0 5.601348 0.071990 0.788324 19 1 0 5.652801 1.234288 1.059945 20 1 0 6.244722 -0.687690 1.443796 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387918 0.000000 3 C 2.401873 1.394247 0.000000 4 C 2.772266 2.411265 1.387973 0.000000 5 C 2.427644 2.812179 2.428256 1.400096 0.000000 6 C 1.394847 2.412234 2.773359 2.394998 1.393168 7 H 2.148118 3.391016 3.858232 3.381282 2.144963 8 C 3.826373 4.327093 3.811289 2.526899 1.515282 9 C 4.654234 5.093239 4.518234 3.280592 2.538513 10 H 5.611257 6.144060 5.579971 4.294740 3.478156 11 H 4.398210 4.986089 4.659391 3.628320 2.759712 12 H 4.019282 4.800447 4.541470 3.384047 2.130628 13 H 3.856661 3.389502 2.139566 1.084904 2.152711 14 H 3.386002 2.152149 1.083818 2.143974 3.405968 15 H 2.149563 1.083561 2.154212 3.393935 3.895739 16 H 1.083838 2.147276 3.387547 3.856065 3.403647 17 H 4.521268 4.816845 4.074315 2.721820 2.152961 18 B 5.458633 5.532395 4.655492 3.479284 3.355319 19 H 5.815906 5.683924 4.588755 3.394443 3.607477 20 H 6.138625 6.181910 5.365262 4.358676 4.291404 6 7 8 9 10 6 C 0.000000 7 H 1.084901 0.000000 8 C 2.542220 2.745818 0.000000 9 C 3.458435 3.591734 1.544546 0.000000 10 H 4.328222 4.259533 2.175409 1.110356 0.000000 11 H 3.281095 3.274294 2.181194 1.095167 1.738445 12 H 2.636693 2.414558 1.093154 2.172192 2.428994 13 H 3.380804 4.281751 2.720688 3.295493 4.210725 14 H 3.857130 4.942011 4.670342 5.278709 6.333586 15 H 3.396464 4.287313 5.410617 6.138195 7.201224 16 H 2.148935 2.466443 4.689944 5.481953 6.379010 17 H 3.346193 3.650235 1.094408 2.172651 2.555387 18 B 4.489979 4.881500 2.678038 1.554301 2.059380 19 H 4.920258 5.450592 2.993628 2.400508 2.824339 20 H 5.274683 5.631498 3.741459 2.391579 2.724610 11 12 13 14 15 11 H 0.000000 12 H 2.545125 0.000000 13 H 3.893687 3.721382 0.000000 14 H 5.491554 5.486365 2.457971 0.000000 15 H 5.977640 5.864823 4.283473 2.482926 0.000000 16 H 5.088496 4.701160 4.940413 4.286475 2.479474 17 H 3.080307 1.754389 2.550512 4.777394 5.880035 18 B 2.216430 3.566716 3.094326 5.138959 6.502778 19 H 3.266647 3.978482 2.669099 4.893794 6.630334 20 H 2.626797 4.549584 4.020790 5.772520 7.076058 16 17 18 19 20 16 H 0.000000 17 H 5.446184 0.000000 18 B 6.392268 2.849727 0.000000 19 H 6.833564 2.734171 1.194722 0.000000 20 H 7.010239 4.027554 1.191927 2.047367 0.000000 Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.158203 -0.909680 -0.405979 2 6 0 2.551136 0.418350 -0.315135 3 6 0 1.640355 1.371691 0.138236 4 6 0 0.352760 0.992869 0.491878 5 6 0 -0.059615 -0.342088 0.401843 6 6 0 0.862677 -1.283791 -0.049252 7 1 0 0.567091 -2.324989 -0.123711 8 6 0 -1.481225 -0.724509 0.760814 9 6 0 -2.470914 -0.427175 -0.387110 10 1 0 -3.447354 -0.901267 -0.153242 11 1 0 -2.146790 -0.926149 -1.306544 12 1 0 -1.502947 -1.791214 0.998839 13 1 0 -0.333683 1.739598 0.876856 14 1 0 1.938445 2.410356 0.221771 15 1 0 3.557255 0.711835 -0.590265 16 1 0 2.857768 -1.661368 -0.752793 17 1 0 -1.796722 -0.195117 1.665212 18 5 0 -2.937358 1.033935 -0.638985 19 1 0 -2.922717 1.846363 0.236862 20 1 0 -3.403814 1.348283 -1.689838 --------------------------------------------------------------------- Rotational constants (GHZ): 3.4270340 1.0738866 0.9111901 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 327 symmetry adapted cartesian basis functions of A symmetry. There are 309 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 393.7781965166 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+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= 2.26D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395864/Gau-62911.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.998965 0.040263 0.000522 0.021161 Ang= 5.21 deg. 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) = -336.404283880 A.U. after 13 cycles NFock= 13 Conv=0.99D-08 -V/T= 2.0047 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001356916 -0.000579328 -0.001743794 2 6 0.001002603 0.001068306 0.001441882 3 6 -0.001967881 -0.001140990 0.000386837 4 6 -0.000528193 0.001459555 -0.001650178 5 6 0.002223573 0.004492353 0.002730983 6 6 -0.000592029 -0.001379494 -0.000085029 7 1 -0.000188702 0.000002123 -0.000247580 8 6 -0.001353630 -0.002901739 -0.000636225 9 6 0.000294884 -0.000027924 0.000623198 10 1 0.000011130 -0.000008782 -0.000259749 11 1 0.000509302 0.000075570 -0.000291682 12 1 0.000379219 0.000000880 -0.000515804 13 1 0.000621259 -0.000943553 0.000332358 14 1 -0.000148927 0.000116105 -0.000007957 15 1 0.000018785 0.000038604 -0.000068747 16 1 -0.000029318 0.000037436 -0.000076038 17 1 -0.000456850 -0.000380654 0.000918690 18 5 -0.001607539 0.000516635 -0.000645022 19 1 -0.000076380 0.000064437 -0.000075877 20 1 0.000531779 -0.000509540 -0.000130266 ------------------------------------------------------------------- Cartesian Forces: Max 0.004492353 RMS 0.001105132 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003427335 RMS 0.000678789 Search for a local minimum. Step number 21 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 19 20 21 DE= -6.64D-04 DEPred=-6.44D-04 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 8.92D-01 DXNew= 6.9628D-01 2.6761D+00 Trust test= 1.03D+00 RLast= 8.92D-01 DXMaxT set to 6.96D-01 ITU= 1 -1 1 0 1 -1 1 1 1 1 1 1 1 0 1 -1 1 -1 1 1 ITU= 0 Eigenvalues --- 0.00027 0.00102 0.00678 0.01530 0.01954 Eigenvalues --- 0.02153 0.02188 0.02198 0.02209 0.02225 Eigenvalues --- 0.02247 0.02553 0.02803 0.03221 0.03890 Eigenvalues --- 0.05007 0.05427 0.08799 0.09195 0.11531 Eigenvalues --- 0.12656 0.13548 0.15398 0.15969 0.16001 Eigenvalues --- 0.16003 0.16014 0.16092 0.16427 0.21919 Eigenvalues --- 0.22031 0.22336 0.23933 0.24666 0.25171 Eigenvalues --- 0.25803 0.27337 0.28546 0.33388 0.33618 Eigenvalues --- 0.34461 0.34553 0.34741 0.35349 0.35529 Eigenvalues --- 0.35534 0.35585 0.36330 0.42836 0.42976 Eigenvalues --- 0.46341 0.46770 0.47101 0.47513 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 21 20 19 18 RFO step: Lambda=-6.10498736D-04. DidBck=F Rises=F RFO-DIIS coefs: 2.46346 -0.99478 -1.30978 0.84110 Iteration 1 RMS(Cart)= 0.05713661 RMS(Int)= 0.00128337 Iteration 2 RMS(Cart)= 0.00163495 RMS(Int)= 0.00030214 Iteration 3 RMS(Cart)= 0.00000165 RMS(Int)= 0.00030214 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00030214 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62278 0.00120 0.00170 0.00178 0.00346 2.62624 R2 2.63588 -0.00155 -0.00191 -0.00268 -0.00460 2.63128 R3 2.04816 0.00002 -0.00004 0.00015 0.00011 2.04826 R4 2.63475 -0.00114 -0.00096 -0.00228 -0.00325 2.63149 R5 2.04763 -0.00006 -0.00005 -0.00011 -0.00016 2.04747 R6 2.62289 0.00137 0.00206 0.00163 0.00370 2.62659 R7 2.04812 0.00007 0.00014 -0.00006 0.00009 2.04820 R8 2.64580 -0.00042 0.00059 -0.00336 -0.00275 2.64304 R9 2.05017 -0.00008 -0.00095 0.00206 0.00111 2.05128 R10 2.63271 0.00067 -0.00011 0.00373 0.00363 2.63634 R11 2.86347 -0.00117 -0.00515 -0.00110 -0.00625 2.85722 R12 2.05016 0.00019 0.00082 -0.00025 0.00056 2.05073 R13 2.91877 -0.00060 -0.00265 -0.00232 -0.00497 2.91380 R14 2.06576 0.00040 0.00133 -0.00001 0.00132 2.06708 R15 2.06813 -0.00054 -0.00165 0.00026 -0.00139 2.06674 R16 2.09827 0.00018 0.00226 -0.00051 0.00175 2.10002 R17 2.06956 -0.00024 -0.00031 -0.00053 -0.00084 2.06873 R18 2.93720 -0.00124 -0.00366 -0.00319 -0.00685 2.93035 R19 2.25770 0.00004 -0.00041 -0.00044 -0.00085 2.25685 R20 2.25241 0.00054 0.00218 0.00141 0.00358 2.25600 A1 2.09769 0.00006 0.00012 -0.00078 -0.00066 2.09702 A2 2.09651 0.00001 0.00069 -0.00046 0.00024 2.09674 A3 2.08899 -0.00007 -0.00082 0.00124 0.00042 2.08941 A4 2.08358 0.00019 0.00112 0.00015 0.00127 2.08485 A5 2.10067 -0.00010 -0.00019 -0.00016 -0.00034 2.10032 A6 2.09893 -0.00008 -0.00093 -0.00000 -0.00093 2.09800 A7 2.09697 -0.00007 -0.00007 -0.00010 -0.00014 2.09683 A8 2.09518 -0.00005 -0.00101 0.00036 -0.00066 2.09452 A9 2.09102 0.00012 0.00107 -0.00025 0.00081 2.09182 A10 2.11424 -0.00049 -0.00289 0.00121 -0.00172 2.11251 A11 2.08234 0.00055 0.00670 -0.00456 0.00202 2.08436 A12 2.08602 -0.00004 -0.00301 0.00340 0.00027 2.08629 A13 2.06046 0.00040 0.00351 -0.00180 0.00173 2.06219 A14 2.09639 0.00302 0.00591 0.00999 0.01583 2.11222 A15 2.12610 -0.00343 -0.00985 -0.00779 -0.01769 2.10841 A16 2.11342 -0.00009 -0.00177 0.00128 -0.00048 2.11294 A17 2.08622 -0.00008 -0.00024 -0.00051 -0.00077 2.08545 A18 2.08354 0.00017 0.00203 -0.00077 0.00124 2.08478 A19 1.95681 0.00174 0.00440 0.00284 0.00718 1.96399 A20 1.89283 0.00024 0.00982 0.00024 0.01022 1.90305 A21 1.92213 -0.00138 -0.01501 -0.00151 -0.01664 1.90549 A22 1.91446 -0.00078 0.00167 0.00319 0.00489 1.91935 A23 1.91382 -0.00028 -0.00276 -0.00516 -0.00813 1.90569 A24 1.86122 0.00040 0.00187 0.00038 0.00230 1.86352 A25 1.90154 -0.00016 -0.00191 0.00230 0.00145 1.90300 A26 1.92475 0.00077 0.01004 0.00081 0.00963 1.93437 A27 2.08713 -0.00104 0.00184 -0.00481 -0.00370 2.08343 A28 1.81580 -0.00028 -0.00926 0.00172 -0.00784 1.80795 A29 1.74325 0.00054 -0.00596 0.00413 -0.00146 1.74179 A30 1.96175 0.00019 0.00396 -0.00253 -0.00029 1.96146 A31 2.11387 0.00005 0.01013 -0.00453 0.00552 2.11939 A32 2.10393 -0.00040 -0.01329 0.00292 -0.01045 2.09347 A33 2.06211 0.00032 0.00257 0.00129 0.00378 2.06589 D1 0.00252 0.00005 -0.00035 0.00202 0.00163 0.00415 D2 3.14016 -0.00001 0.00254 -0.00215 0.00038 3.14054 D3 -3.13697 0.00009 0.00329 0.00069 0.00399 -3.13297 D4 0.00068 0.00003 0.00618 -0.00348 0.00275 0.00342 D5 0.00066 0.00000 -0.00554 0.00465 -0.00085 -0.00020 D6 -3.14080 0.00006 0.00268 0.00201 0.00480 -3.13600 D7 3.14015 -0.00004 -0.00917 0.00597 -0.00321 3.13694 D8 -0.00131 0.00002 -0.00095 0.00333 0.00245 0.00113 D9 -0.00232 -0.00003 0.00446 -0.00539 -0.00092 -0.00323 D10 3.13210 0.00003 0.00475 -0.00365 0.00120 3.13329 D11 -3.13996 0.00003 0.00157 -0.00122 0.00033 -3.13964 D12 -0.00555 0.00009 0.00187 0.00052 0.00244 -0.00311 D13 -0.00106 -0.00004 -0.00282 0.00219 -0.00059 -0.00165 D14 3.10326 0.00057 0.02435 0.00397 0.02860 3.13186 D15 -3.13549 -0.00011 -0.00310 0.00046 -0.00270 -3.13818 D16 -0.03117 0.00050 0.02406 0.00224 0.02650 -0.00467 D17 0.00414 0.00010 -0.00289 0.00431 0.00136 0.00549 D18 -3.11473 0.00019 0.02298 -0.01542 0.00781 -3.10691 D19 -3.10010 -0.00053 -0.03069 0.00270 -0.02791 -3.12801 D20 0.06422 -0.00043 -0.00482 -0.01704 -0.02145 0.04277 D21 -0.00393 -0.00008 0.00706 -0.00772 -0.00064 -0.00457 D22 3.13753 -0.00014 -0.00114 -0.00509 -0.00629 3.13124 D23 3.11452 -0.00008 -0.01957 0.01262 -0.00662 3.10790 D24 -0.02720 -0.00015 -0.02777 0.01525 -0.01227 -0.03947 D25 1.40035 0.00002 0.05722 0.00987 0.06716 1.46751 D26 -2.76634 0.00031 0.06921 0.01583 0.08511 -2.68124 D27 -0.73570 0.00017 0.06890 0.01559 0.08442 -0.65129 D28 -1.71764 0.00006 0.08421 -0.01073 0.07351 -1.64413 D29 0.39886 0.00036 0.09620 -0.00476 0.09146 0.49031 D30 2.42949 0.00021 0.09589 -0.00500 0.09077 2.52026 D31 2.95147 0.00071 0.00211 0.02069 0.02270 2.97417 D32 0.96885 0.00073 0.00887 0.01693 0.02608 0.99493 D33 -1.34552 0.00065 -0.00491 0.02486 0.01960 -1.32592 D34 0.84747 -0.00019 -0.01487 0.01636 0.00148 0.84896 D35 -1.13514 -0.00018 -0.00811 0.01260 0.00487 -1.13028 D36 2.83367 -0.00026 -0.02189 0.02052 -0.00162 2.83206 D37 -1.19094 -0.00006 -0.01639 0.01704 0.00061 -1.19033 D38 3.10962 -0.00004 -0.00963 0.01328 0.00400 3.11362 D39 0.79525 -0.00013 -0.02341 0.02121 -0.00249 0.79277 D40 -0.42944 0.00021 0.05370 0.00701 0.06121 -0.36823 D41 2.80076 0.00049 0.06353 0.01131 0.07533 2.87609 D42 1.63966 -0.00011 0.05017 0.01052 0.06009 1.69975 D43 -1.41332 0.00016 0.06000 0.01481 0.07421 -1.33911 D44 -2.72783 -0.00010 0.03660 0.01369 0.05040 -2.67744 D45 0.50237 0.00017 0.04643 0.01799 0.06452 0.56688 Item Value Threshold Converged? Maximum Force 0.003427 0.000450 NO RMS Force 0.000679 0.000300 NO Maximum Displacement 0.153948 0.001800 NO RMS Displacement 0.057060 0.001200 NO Predicted change in Energy=-2.163449D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.255576 -0.713476 0.281863 2 6 0 0.107873 0.051382 1.432764 3 6 0 1.103788 0.958995 1.784224 4 6 0 2.236861 1.093782 0.990569 5 6 0 2.401802 0.326601 -0.167195 6 6 0 1.393372 -0.574895 -0.508729 7 1 0 1.495202 -1.173789 -1.407959 8 6 0 3.654469 0.441343 -1.006082 9 6 0 4.803815 -0.438679 -0.474973 10 1 0 5.627715 -0.447669 -1.220662 11 1 0 4.496617 -1.487895 -0.418452 12 1 0 3.419186 0.165756 -2.038169 13 1 0 3.001751 1.811332 1.270497 14 1 0 0.994265 1.565596 2.675739 15 1 0 -0.776664 -0.053268 2.049663 16 1 0 -0.516467 -1.417522 -0.006404 17 1 0 3.980081 1.485254 -1.024577 18 5 0 5.590527 0.014805 0.782021 19 1 0 5.601902 1.156835 1.131202 20 1 0 6.286182 -0.762704 1.362330 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389747 0.000000 3 C 2.402855 1.392527 0.000000 4 C 2.773795 2.411374 1.389931 0.000000 5 C 2.426871 2.810289 2.427509 1.398639 0.000000 6 C 1.392415 2.411249 2.773862 2.396634 1.395089 7 H 2.145707 3.390491 3.859016 3.383028 2.147694 8 C 3.813776 4.321849 3.815723 2.534148 1.511976 9 C 4.618960 5.092297 4.554960 3.329490 2.539694 10 H 5.584632 6.144785 5.610166 4.331687 3.480776 11 H 4.367677 5.005742 4.727615 3.709029 2.782764 12 H 4.020451 4.798463 4.538831 3.381180 2.135763 13 H 3.859214 3.390912 2.143049 1.085493 2.152051 14 H 3.386809 2.150237 1.083863 2.146264 3.405664 15 H 2.150933 1.083477 2.152030 3.393927 3.893766 16 H 1.083895 2.149112 3.388127 3.857644 3.403544 17 H 4.518090 4.805050 4.054550 2.693118 2.137415 18 B 5.407611 5.521259 4.693265 3.529131 3.341586 19 H 5.727359 5.612247 4.549572 3.368569 3.551867 20 H 6.126830 6.232110 5.477175 4.470095 4.314445 6 7 8 9 10 6 C 0.000000 7 H 1.085199 0.000000 8 C 2.528371 2.726278 0.000000 9 C 3.413329 3.515362 1.541918 0.000000 10 H 4.295661 4.200000 2.174877 1.111281 0.000000 11 H 3.236024 3.175891 2.185517 1.094724 1.733492 12 H 2.644178 2.427605 1.093851 2.173964 2.433559 13 H 3.383284 4.284246 2.736005 3.369963 4.266690 14 H 3.857697 4.942849 4.679363 5.334489 6.379972 15 H 3.395073 4.286268 5.405290 6.137106 7.201851 16 H 2.147052 2.463853 4.674552 5.429833 6.337666 17 H 3.346846 3.659524 1.093671 2.163821 2.547418 18 B 4.430564 4.793794 2.669751 1.550677 2.055725 19 H 4.837354 5.361356 2.978659 2.400501 2.847167 20 H 5.241729 5.549503 3.739655 2.382874 2.684153 11 12 13 14 15 11 H 0.000000 12 H 2.553215 0.000000 13 H 3.996508 3.718796 0.000000 14 H 5.582500 5.482766 2.462741 0.000000 15 H 5.996436 5.862039 4.284887 2.479694 0.000000 16 H 5.030482 4.703637 4.943059 4.286630 2.481190 17 H 3.077957 1.755860 2.516112 4.755407 5.868955 18 B 2.212664 3.562440 3.188712 5.207375 6.492509 19 H 3.258478 3.973839 2.684875 4.876782 6.556983 20 H 2.626714 4.543688 4.173917 5.928778 7.131586 16 17 18 19 20 16 H 0.000000 17 H 5.448094 0.000000 18 B 6.322068 2.831882 0.000000 19 H 6.734679 2.717637 1.194273 0.000000 20 H 6.969809 4.008584 1.193823 2.050924 0.000000 Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.114479 -0.948971 -0.421296 2 6 0 2.553650 0.367182 -0.342131 3 6 0 1.687129 1.351107 0.127085 4 6 0 0.393008 1.017140 0.508696 5 6 0 -0.064595 -0.302114 0.428951 6 6 0 0.816593 -1.277394 -0.038608 7 1 0 0.486584 -2.309381 -0.099889 8 6 0 -1.486030 -0.657706 0.801974 9 6 0 -2.475238 -0.433741 -0.359412 10 1 0 -3.459575 -0.871448 -0.086576 11 1 0 -2.174901 -1.006670 -1.242571 12 1 0 -1.519463 -1.702231 1.125023 13 1 0 -0.269784 1.791817 0.881358 14 1 0 2.022737 2.379133 0.199814 15 1 0 3.563247 0.626002 -0.638183 16 1 0 2.782252 -1.724953 -0.777328 17 1 0 -1.794736 -0.052305 1.658891 18 5 0 -2.917476 1.009578 -0.714170 19 1 0 -2.828905 1.900195 0.076555 20 1 0 -3.454047 1.228938 -1.757811 --------------------------------------------------------------------- Rotational constants (GHZ): 3.4108079 1.0715626 0.9175250 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 327 symmetry adapted cartesian basis functions of A symmetry. There are 309 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 393.9116111818 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+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= 2.33D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395864/Gau-62911.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999833 0.016842 -0.001644 0.006852 Ang= 2.09 deg. 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) = -336.404554519 A.U. after 11 cycles NFock= 11 Conv=0.34D-08 -V/T= 2.0047 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000372624 -0.000286771 -0.000678239 2 6 0.000268677 0.000629560 0.000645504 3 6 -0.000889046 -0.000804929 -0.000076806 4 6 0.000721595 0.000593380 -0.000400308 5 6 0.000049848 0.000466464 0.000750362 6 6 -0.000895347 -0.000440921 0.000227513 7 1 0.000094493 0.000057898 0.000026691 8 6 -0.000107885 0.000722891 0.000253288 9 6 0.000700645 -0.000156239 -0.000676322 10 1 -0.000329383 0.000070360 0.000019214 11 1 -0.000056296 -0.000299824 -0.000091989 12 1 -0.000098463 -0.000116206 0.000271372 13 1 -0.000323085 -0.000429112 -0.000336858 14 1 0.000053267 0.000080568 -0.000041738 15 1 -0.000081536 -0.000021886 -0.000080466 16 1 -0.000050096 -0.000011868 0.000116223 17 1 0.000391912 0.000010108 -0.000411785 18 5 0.000572113 -0.000249506 0.000152315 19 1 -0.000132988 0.000006181 0.000191495 20 1 -0.000261050 0.000179852 0.000140533 ------------------------------------------------------------------- Cartesian Forces: Max 0.000895347 RMS 0.000389963 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000701905 RMS 0.000231805 Search for a local minimum. Step number 22 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 21 22 DE= -2.71D-04 DEPred=-2.16D-04 R= 1.25D+00 TightC=F SS= 1.41D+00 RLast= 2.69D-01 DXNew= 1.1710D+00 8.0801D-01 Trust test= 1.25D+00 RLast= 2.69D-01 DXMaxT set to 8.08D-01 ITU= 1 1 -1 1 0 1 -1 1 1 1 1 1 1 1 0 1 -1 1 -1 1 ITU= 1 0 Eigenvalues --- 0.00021 0.00102 0.00562 0.01547 0.02080 Eigenvalues --- 0.02153 0.02197 0.02207 0.02211 0.02229 Eigenvalues --- 0.02258 0.02646 0.02792 0.03252 0.04309 Eigenvalues --- 0.05016 0.05465 0.08878 0.09194 0.11759 Eigenvalues --- 0.12537 0.13570 0.15754 0.15940 0.16002 Eigenvalues --- 0.16013 0.16052 0.16083 0.16557 0.21813 Eigenvalues --- 0.22018 0.22269 0.23227 0.24179 0.25173 Eigenvalues --- 0.25452 0.27107 0.28605 0.33165 0.33748 Eigenvalues --- 0.34472 0.34589 0.34866 0.35359 0.35527 Eigenvalues --- 0.35534 0.35584 0.36541 0.42665 0.43256 Eigenvalues --- 0.45125 0.46884 0.46936 0.47206 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 22 21 20 19 18 RFO step: Lambda=-3.15220182D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.13066 1.50278 -0.98676 -1.23418 0.58750 Iteration 1 RMS(Cart)= 0.14079733 RMS(Int)= 0.00521486 Iteration 2 RMS(Cart)= 0.00818840 RMS(Int)= 0.00031858 Iteration 3 RMS(Cart)= 0.00002053 RMS(Int)= 0.00031836 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00031836 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62624 0.00036 0.00131 0.00032 0.00158 2.62782 R2 2.63128 -0.00036 -0.00130 -0.00061 -0.00194 2.62935 R3 2.04826 0.00001 -0.00003 0.00015 0.00011 2.04838 R4 2.63149 -0.00051 -0.00035 -0.00119 -0.00156 2.62993 R5 2.04747 0.00002 -0.00003 0.00007 0.00004 2.04752 R6 2.62659 0.00060 0.00167 0.00051 0.00220 2.62879 R7 2.04820 0.00001 0.00019 -0.00014 0.00005 2.04825 R8 2.64304 -0.00054 0.00154 -0.00292 -0.00134 2.64171 R9 2.05128 -0.00060 -0.00140 -0.00007 -0.00147 2.04981 R10 2.63634 0.00070 -0.00096 0.00333 0.00240 2.63874 R11 2.85722 0.00066 -0.00613 0.00464 -0.00149 2.85573 R12 2.05073 -0.00005 0.00091 -0.00073 0.00018 2.05091 R13 2.91380 0.00053 -0.00172 0.00202 0.00030 2.91411 R14 2.06708 -0.00021 0.00149 -0.00122 0.00027 2.06735 R15 2.06674 0.00013 -0.00255 0.00110 -0.00145 2.06528 R16 2.10002 -0.00026 0.00290 -0.00213 0.00077 2.10078 R17 2.06873 0.00030 -0.00013 0.00095 0.00082 2.06955 R18 2.93035 0.00046 -0.00415 0.00196 -0.00219 2.92816 R19 2.25685 0.00006 -0.00065 -0.00005 -0.00071 2.25614 R20 2.25600 -0.00020 0.00215 -0.00174 0.00042 2.25642 A1 2.09702 -0.00008 0.00015 -0.00071 -0.00058 2.09645 A2 2.09674 -0.00008 0.00078 -0.00116 -0.00038 2.09637 A3 2.08941 0.00016 -0.00093 0.00188 0.00094 2.09036 A4 2.08485 -0.00009 0.00146 -0.00118 0.00026 2.08511 A5 2.10032 -0.00005 -0.00031 -0.00031 -0.00062 2.09970 A6 2.09800 0.00014 -0.00114 0.00146 0.00032 2.09832 A7 2.09683 0.00025 -0.00010 0.00099 0.00095 2.09779 A8 2.09452 -0.00003 -0.00136 0.00093 -0.00045 2.09407 A9 2.09182 -0.00022 0.00144 -0.00193 -0.00052 2.09131 A10 2.11251 -0.00012 -0.00365 0.00204 -0.00167 2.11084 A11 2.08436 0.00027 0.00970 -0.00518 0.00427 2.08862 A12 2.08629 -0.00015 -0.00531 0.00300 -0.00257 2.08372 A13 2.06219 -0.00012 0.00455 -0.00369 0.00084 2.06303 A14 2.11222 0.00023 0.00238 0.00050 0.00264 2.11485 A15 2.10841 -0.00010 -0.00739 0.00393 -0.00365 2.10475 A16 2.11294 0.00016 -0.00239 0.00249 0.00014 2.11309 A17 2.08545 0.00003 -0.00025 -0.00000 -0.00031 2.08514 A18 2.08478 -0.00018 0.00266 -0.00244 0.00016 2.08494 A19 1.96399 0.00051 -0.00115 -0.00372 -0.00498 1.95901 A20 1.90305 -0.00027 0.01198 -0.00952 0.00261 1.90566 A21 1.90549 0.00017 -0.01340 0.01575 0.00221 1.90770 A22 1.91935 -0.00033 0.00112 -0.00205 -0.00092 1.91843 A23 1.90569 -0.00015 -0.00169 0.00112 -0.00083 1.90486 A24 1.86352 0.00004 0.00354 -0.00131 0.00230 1.86582 A25 1.90300 -0.00021 0.00159 0.00642 0.00904 1.91204 A26 1.93437 -0.00003 0.00949 -0.00715 0.00116 1.93554 A27 2.08343 0.00010 0.00519 -0.00296 0.00149 2.08492 A28 1.80795 0.00001 -0.01185 0.00574 -0.00643 1.80152 A29 1.74179 0.00024 -0.00793 0.00752 -0.00012 1.74167 A30 1.96146 -0.00010 0.00157 -0.00542 -0.00557 1.95589 A31 2.11939 -0.00001 0.01347 -0.00860 0.00477 2.12416 A32 2.09347 0.00019 -0.01662 0.01133 -0.00539 2.08809 A33 2.06589 -0.00016 0.00236 -0.00156 0.00070 2.06659 D1 0.00415 -0.00002 0.00036 0.00129 0.00158 0.00573 D2 3.14054 -0.00005 0.00173 -0.00560 -0.00389 3.13665 D3 -3.13297 -0.00001 0.00549 -0.00190 0.00359 -3.12938 D4 0.00342 -0.00004 0.00685 -0.00879 -0.00188 0.00155 D5 -0.00020 0.00004 -0.00526 0.00792 0.00271 0.00251 D6 -3.13600 0.00001 0.00399 -0.00111 0.00305 -3.13295 D7 3.13694 0.00003 -0.01036 0.01109 0.00070 3.13764 D8 0.00113 0.00000 -0.00111 0.00206 0.00105 0.00218 D9 -0.00323 0.00001 0.00408 -0.00629 -0.00219 -0.00542 D10 3.13329 -0.00004 0.00296 -0.00795 -0.00484 3.12845 D11 -3.13964 0.00003 0.00272 0.00060 0.00328 -3.13635 D12 -0.00311 -0.00001 0.00159 -0.00106 0.00063 -0.00248 D13 -0.00165 -0.00001 -0.00378 0.00223 -0.00148 -0.00313 D14 3.13186 -0.00003 0.02210 -0.01789 0.00465 3.13651 D15 -3.13818 0.00004 -0.00265 0.00387 0.00117 -3.13702 D16 -0.00467 0.00001 0.02323 -0.01625 0.00730 0.00262 D17 0.00549 0.00002 -0.00098 0.00671 0.00562 0.01111 D18 -3.10691 -0.00003 0.03355 -0.02219 0.01179 -3.09513 D19 -3.12801 0.00004 -0.02752 0.02689 -0.00052 -3.12853 D20 0.04277 -0.00001 0.00701 -0.00201 0.00564 0.04841 D21 -0.00457 -0.00004 0.00549 -0.01178 -0.00624 -0.01081 D22 3.13124 -0.00001 -0.00374 -0.00275 -0.00659 3.12465 D23 3.10790 0.00002 -0.02977 0.01700 -0.01226 3.09564 D24 -0.03947 0.00005 -0.03900 0.02603 -0.01261 -0.05208 D25 1.46751 0.00039 0.17390 0.02552 0.19954 1.66705 D26 -2.68124 0.00012 0.18308 0.01367 0.19687 -2.48437 D27 -0.65129 0.00011 0.18683 0.01555 0.20233 -0.44896 D28 -1.64413 0.00033 0.20980 -0.00402 0.20577 -1.43836 D29 0.49031 0.00007 0.21897 -0.01587 0.20310 0.69342 D30 2.52026 0.00006 0.22273 -0.01398 0.20857 2.72883 D31 2.97417 -0.00023 -0.00253 0.00510 0.00244 2.97661 D32 0.99493 -0.00011 0.00566 -0.00154 0.00441 0.99935 D33 -1.32592 -0.00002 -0.00747 0.01799 0.01019 -1.31573 D34 0.84896 -0.00001 -0.01810 0.02129 0.00316 0.85211 D35 -1.13028 0.00012 -0.00991 0.01465 0.00513 -1.12515 D36 2.83206 0.00021 -0.02304 0.03418 0.01091 2.84296 D37 -1.19033 0.00022 -0.02196 0.02340 0.00138 -1.18895 D38 3.11362 0.00034 -0.01376 0.01676 0.00336 3.11697 D39 0.79277 0.00043 -0.02690 0.03629 0.00913 0.80190 D40 -0.36823 0.00013 0.07784 0.00492 0.08324 -0.28499 D41 2.87609 -0.00016 0.09020 -0.00849 0.08219 2.95828 D42 1.69975 0.00010 0.07888 0.01699 0.09525 1.79500 D43 -1.33911 -0.00020 0.09124 0.00359 0.09420 -1.24491 D44 -2.67744 0.00019 0.06054 0.02545 0.08614 -2.59130 D45 0.56688 -0.00011 0.07291 0.01204 0.08509 0.65197 Item Value Threshold Converged? Maximum Force 0.000702 0.000450 NO RMS Force 0.000232 0.000300 YES Maximum Displacement 0.410058 0.001800 NO RMS Displacement 0.143186 0.001200 NO Predicted change in Energy=-1.619524D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.347371 -0.789782 0.353081 2 6 0 0.122192 0.045644 1.441697 3 6 0 1.034727 1.056247 1.729436 4 6 0 2.165885 1.223863 0.937263 5 6 0 2.409986 0.384859 -0.153929 6 6 0 1.480477 -0.618276 -0.435982 7 1 0 1.641695 -1.271095 -1.287861 8 6 0 3.666404 0.524087 -0.982008 9 6 0 4.776228 -0.444724 -0.526266 10 1 0 5.609115 -0.429071 -1.262407 11 1 0 4.428438 -1.482517 -0.563622 12 1 0 3.425148 0.346020 -2.034107 13 1 0 2.869107 2.017318 1.166421 14 1 0 0.861168 1.719918 2.568621 15 1 0 -0.761491 -0.082286 2.055464 16 1 0 -0.362326 -1.573047 0.112698 17 1 0 4.034808 1.550486 -0.909771 18 5 0 5.566235 -0.141966 0.771899 19 1 0 5.552703 0.939841 1.276782 20 1 0 6.289983 -0.973733 1.230261 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390585 0.000000 3 C 2.403047 1.391701 0.000000 4 C 2.775433 2.412330 1.391097 0.000000 5 C 2.427184 2.809820 2.426760 1.397932 0.000000 6 C 1.391390 2.410686 2.773401 2.397720 1.396359 7 H 2.144674 3.390158 3.858627 3.383898 2.149012 8 C 3.811128 4.320265 3.815867 2.534727 1.511186 9 C 4.528476 5.076750 4.619517 3.426367 2.534945 10 H 5.515965 6.135459 5.664126 4.407558 3.482188 11 H 4.239732 4.990023 4.818787 3.833574 2.780124 12 H 4.057269 4.804265 4.514730 3.344457 2.137085 13 H 3.860115 3.392464 2.146065 1.084715 2.149196 14 H 3.386916 2.149241 1.083889 2.147018 3.404923 15 H 2.151333 1.083500 2.151500 3.394986 3.893316 16 H 1.083954 2.149688 3.388035 3.859335 3.404438 17 H 4.546300 4.806507 4.026185 2.647846 2.137763 18 B 5.275568 5.488299 4.784052 3.668135 3.331157 19 H 5.562401 5.506109 4.542087 3.415623 3.497372 20 H 6.009818 6.255036 5.655767 4.682249 4.337757 6 7 8 9 10 6 C 0.000000 7 H 1.085293 0.000000 8 C 2.526145 2.723172 0.000000 9 C 3.301552 3.329897 1.542078 0.000000 10 H 4.214787 4.055869 2.182032 1.111688 0.000000 11 H 3.074683 2.887067 2.186825 1.095156 1.729754 12 H 2.695480 2.520446 1.093995 2.173540 2.442539 13 H 3.382654 4.282955 2.735173 3.544567 4.403598 14 H 3.857245 4.942452 4.680419 5.439825 6.468225 15 H 3.394261 4.285602 5.403718 6.120704 7.191185 16 H 2.146756 2.463501 4.671939 5.299634 6.233595 17 H 3.384170 3.719039 1.092902 2.162786 2.553711 18 B 4.287104 4.573790 2.670051 1.549518 2.054913 19 H 4.684476 5.173163 2.972055 2.402274 2.885236 20 H 5.102358 5.294898 3.744431 2.378380 2.640764 11 12 13 14 15 11 H 0.000000 12 H 2.551953 0.000000 13 H 4.203975 3.653191 0.000000 14 H 5.726425 5.444878 2.467069 0.000000 15 H 5.979600 5.868218 4.287187 2.478769 0.000000 16 H 4.839113 4.757788 4.944008 4.286271 2.481137 17 H 3.077965 1.756859 2.426389 4.711678 5.870523 18 B 2.208003 3.563151 3.477449 5.369588 6.456873 19 H 3.243282 3.980088 2.893929 4.928272 6.443612 20 H 2.634811 4.539287 4.544541 6.206367 7.155342 16 17 18 19 20 16 H 0.000000 17 H 5.489689 0.000000 18 B 6.134360 2.835079 0.000000 19 H 6.531253 2.730917 1.193900 0.000000 20 H 6.772100 4.004651 1.194045 2.051222 0.000000 Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.008877 -1.039840 -0.440627 2 6 0 2.551587 0.240025 -0.406880 3 6 0 1.787507 1.294960 0.083145 4 6 0 0.489143 1.070350 0.529186 5 6 0 -0.072582 -0.209203 0.491462 6 6 0 0.709623 -1.259256 0.006320 7 1 0 0.299377 -2.263748 -0.017206 8 6 0 -1.502140 -0.448799 0.918829 9 6 0 -2.477183 -0.443852 -0.275856 10 1 0 -3.478673 -0.790495 0.059862 11 1 0 -2.188373 -1.194723 -1.018923 12 1 0 -1.564158 -1.405087 1.446551 13 1 0 -0.097147 1.897931 0.913865 14 1 0 2.206512 2.293724 0.124606 15 1 0 3.564604 0.413534 -0.749901 16 1 0 2.598667 -1.871076 -0.809616 17 1 0 -1.801608 0.326064 1.628998 18 5 0 -2.871081 0.903299 -0.932389 19 1 0 -2.683156 1.947122 -0.384197 20 1 0 -3.469637 0.903953 -1.965576 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3543766 1.0634755 0.9367683 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 327 symmetry adapted cartesian basis functions of A symmetry. There are 309 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 394.0056346994 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+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= 2.43D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395864/Gau-62911.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.998628 0.049831 -0.002424 0.015930 Ang= 6.00 deg. 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) = -336.404591137 A.U. after 11 cycles NFock= 11 Conv=0.72D-08 -V/T= 2.0047 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000401657 -0.000141884 -0.000796270 2 6 0.000133902 0.000936320 0.000415713 3 6 -0.000831342 -0.000273209 -0.000067471 4 6 0.000431541 -0.000666650 -0.000640307 5 6 -0.000096731 0.000817126 0.000981785 6 6 -0.000889848 -0.000412350 0.000266386 7 1 0.000123267 -0.000066729 0.000077662 8 6 0.000131166 0.000036885 0.000714233 9 6 0.001660416 -0.000238699 -0.001503820 10 1 -0.001104639 0.000206551 -0.000273202 11 1 0.000107465 -0.000378117 -0.000051340 12 1 -0.000029584 -0.000100795 -0.000034090 13 1 -0.000132915 -0.000148191 0.000049962 14 1 0.000132482 -0.000012358 0.000049666 15 1 0.000039679 -0.000104623 0.000044782 16 1 -0.000002353 0.000015914 0.000082478 17 1 0.000076640 0.000259090 -0.000520576 18 5 0.000441010 0.000181178 0.000653122 19 1 -0.000007269 0.000092506 0.000218248 20 1 -0.000584544 -0.000001968 0.000333039 ------------------------------------------------------------------- Cartesian Forces: Max 0.001660416 RMS 0.000501581 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001125554 RMS 0.000321787 Search for a local minimum. Step number 23 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 22 23 DE= -3.66D-05 DEPred=-1.62D-04 R= 2.26D-01 Trust test= 2.26D-01 RLast= 5.43D-01 DXMaxT set to 8.08D-01 ITU= 0 1 1 -1 1 0 1 -1 1 1 1 1 1 1 1 0 1 -1 1 -1 ITU= 1 1 0 Eigenvalues --- 0.00073 0.00136 0.00448 0.01531 0.01986 Eigenvalues --- 0.02155 0.02199 0.02209 0.02215 0.02229 Eigenvalues --- 0.02255 0.02665 0.02918 0.03231 0.04364 Eigenvalues --- 0.04967 0.05464 0.08835 0.09285 0.11600 Eigenvalues --- 0.12564 0.13560 0.15700 0.15860 0.16002 Eigenvalues --- 0.16013 0.16038 0.16068 0.16519 0.20327 Eigenvalues --- 0.22001 0.22274 0.22966 0.24190 0.25163 Eigenvalues --- 0.25417 0.27118 0.28617 0.33084 0.33766 Eigenvalues --- 0.34504 0.34608 0.34897 0.35358 0.35525 Eigenvalues --- 0.35534 0.35584 0.36432 0.42526 0.43258 Eigenvalues --- 0.44582 0.46872 0.46921 0.47222 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 23 22 21 20 19 18 RFO step: Lambda=-3.24758303D-04. DidBck=F Rises=F RFO-DIIS coefs: 0.80147 -0.91743 0.57164 -0.30975 -0.52913 RFO-DIIS coefs: 1.38320 Iteration 1 RMS(Cart)= 0.14805915 RMS(Int)= 0.10593595 Iteration 2 RMS(Cart)= 0.13804190 RMS(Int)= 0.05627598 Iteration 3 RMS(Cart)= 0.13590777 RMS(Int)= 0.00793373 Iteration 4 RMS(Cart)= 0.01917487 RMS(Int)= 0.00013276 Iteration 5 RMS(Cart)= 0.00016583 RMS(Int)= 0.00010111 Iteration 6 RMS(Cart)= 0.00000001 RMS(Int)= 0.00010111 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62782 0.00048 0.00020 -0.00012 0.00008 2.62790 R2 2.62935 -0.00041 -0.00054 -0.00006 -0.00062 2.62873 R3 2.04838 -0.00003 -0.00013 -0.00003 -0.00016 2.04822 R4 2.62993 -0.00064 -0.00113 -0.00026 -0.00139 2.62855 R5 2.04752 0.00001 -0.00006 -0.00007 -0.00012 2.04739 R6 2.62879 0.00031 -0.00007 -0.00059 -0.00065 2.62814 R7 2.04825 0.00001 -0.00029 0.00018 -0.00012 2.04813 R8 2.64171 -0.00072 -0.00309 0.00023 -0.00286 2.63885 R9 2.04981 -0.00018 0.00256 -0.00020 0.00236 2.05218 R10 2.63874 0.00059 0.00189 -0.00065 0.00123 2.63997 R11 2.85573 0.00083 0.00659 0.00087 0.00746 2.86319 R12 2.05091 -0.00000 -0.00061 -0.00003 -0.00064 2.05026 R13 2.91411 0.00027 -0.00174 -0.00023 -0.00198 2.91213 R14 2.06735 0.00006 -0.00126 0.00052 -0.00074 2.06661 R15 2.06528 0.00024 0.00495 -0.00006 0.00489 2.07017 R16 2.10078 -0.00064 -0.00459 -0.00001 -0.00460 2.09618 R17 2.06955 0.00033 -0.00085 -0.00012 -0.00097 2.06858 R18 2.92816 0.00099 0.00708 -0.00247 0.00461 2.93278 R19 2.25614 0.00018 0.00171 0.00032 0.00203 2.25818 R20 2.25642 -0.00022 -0.00130 0.00032 -0.00098 2.25544 A1 2.09645 0.00002 0.00042 0.00014 0.00055 2.09700 A2 2.09637 -0.00008 -0.00034 -0.00008 -0.00041 2.09595 A3 2.09036 0.00006 -0.00007 -0.00006 -0.00013 2.09023 A4 2.08511 -0.00009 -0.00203 0.00020 -0.00182 2.08329 A5 2.09970 0.00000 0.00090 0.00002 0.00092 2.10062 A6 2.09832 0.00009 0.00114 -0.00019 0.00095 2.09927 A7 2.09779 0.00001 -0.00026 -0.00061 -0.00085 2.09694 A8 2.09407 0.00009 0.00215 -0.00020 0.00194 2.09601 A9 2.09131 -0.00010 -0.00188 0.00082 -0.00107 2.09024 A10 2.11084 0.00027 0.00462 0.00070 0.00528 2.11612 A11 2.08862 -0.00021 -0.01618 0.00127 -0.01499 2.07364 A12 2.08372 -0.00006 0.01169 -0.00198 0.00963 2.09334 A13 2.06303 -0.00024 -0.00544 -0.00030 -0.00570 2.05733 A14 2.11485 0.00005 0.00859 0.00223 0.01085 2.12571 A15 2.10475 0.00019 -0.00299 -0.00171 -0.00468 2.10008 A16 2.11309 0.00003 0.00272 -0.00012 0.00260 2.11569 A17 2.08514 0.00004 0.00053 -0.00019 0.00034 2.08548 A18 2.08494 -0.00008 -0.00323 0.00030 -0.00292 2.08202 A19 1.95901 0.00100 0.02281 0.00595 0.02874 1.98775 A20 1.90566 -0.00029 -0.01318 0.00058 -0.01258 1.89308 A21 1.90770 -0.00024 -0.00284 -0.00164 -0.00447 1.90323 A22 1.91843 -0.00036 0.00163 -0.00219 -0.00063 1.91780 A23 1.90486 -0.00016 -0.00134 -0.00177 -0.00315 1.90172 A24 1.86582 -0.00000 -0.00889 -0.00130 -0.01019 1.85563 A25 1.91204 -0.00051 -0.02032 -0.00252 -0.02250 1.88954 A26 1.93554 0.00041 -0.00108 -0.00075 -0.00232 1.93322 A27 2.08492 -0.00080 -0.02031 0.00963 -0.01087 2.07405 A28 1.80152 -0.00011 0.01827 -0.00204 0.01627 1.81779 A29 1.74167 0.00113 0.01573 -0.00364 0.01249 1.75416 A30 1.95589 0.00000 0.01355 -0.00278 0.01027 1.96616 A31 2.12416 0.00012 -0.01970 0.00222 -0.01748 2.10668 A32 2.08809 0.00008 0.02209 -0.00221 0.01987 2.10795 A33 2.06659 -0.00016 -0.00086 -0.00017 -0.00104 2.06555 D1 0.00573 -0.00005 -0.00435 -0.00051 -0.00486 0.00087 D2 3.13665 0.00007 0.00489 0.00313 0.00802 -3.13851 D3 -3.12938 -0.00008 -0.01232 -0.00195 -0.01426 3.13954 D4 0.00155 0.00004 -0.00308 0.00170 -0.00138 0.00017 D5 0.00251 -0.00004 -0.00238 -0.00062 -0.00299 -0.00048 D6 -3.13295 0.00001 -0.00866 0.00030 -0.00834 -3.14129 D7 3.13764 -0.00001 0.00557 0.00081 0.00638 -3.13917 D8 0.00218 0.00004 -0.00072 0.00173 0.00103 0.00321 D9 -0.00542 0.00004 0.00305 0.00092 0.00397 -0.00145 D10 3.12845 0.00010 0.00966 0.00236 0.01202 3.14047 D11 -3.13635 -0.00007 -0.00618 -0.00272 -0.00890 3.13793 D12 -0.00248 -0.00002 0.00043 -0.00128 -0.00085 -0.00333 D13 -0.00313 0.00005 0.00501 -0.00021 0.00479 0.00166 D14 3.13651 -0.00004 0.00044 -0.00741 -0.00693 3.12958 D15 -3.13702 -0.00001 -0.00158 -0.00164 -0.00324 -3.14026 D16 0.00262 -0.00010 -0.00615 -0.00884 -0.01496 -0.01234 D17 0.01111 -0.00013 -0.01145 -0.00090 -0.01235 -0.00123 D18 -3.09513 -0.00028 -0.05263 -0.00793 -0.06055 3.12751 D19 -3.12853 -0.00004 -0.00678 0.00628 -0.00047 -3.12900 D20 0.04841 -0.00019 -0.04796 -0.00075 -0.04868 -0.00026 D21 -0.01081 0.00013 0.01013 0.00132 0.01146 0.00064 D22 3.12465 0.00008 0.01642 0.00040 0.01681 3.14146 D23 3.09564 0.00028 0.05081 0.00839 0.05925 -3.12829 D24 -0.05208 0.00023 0.05710 0.00747 0.06460 0.01252 D25 1.66705 0.00011 -0.60330 0.00421 -0.59912 1.06792 D26 -2.48437 0.00012 -0.59546 0.00582 -0.58961 -3.07398 D27 -0.44896 -0.00017 -0.61481 0.00367 -0.61118 -1.06013 D28 -1.43836 -0.00003 -0.64545 -0.00302 -0.64848 -2.08683 D29 0.69342 -0.00002 -0.63761 -0.00141 -0.63897 0.05445 D30 2.72883 -0.00032 -0.65696 -0.00356 -0.66053 2.06830 D31 2.97661 -0.00020 0.01645 0.00042 0.01693 2.99353 D32 0.99935 -0.00000 0.00659 0.00471 0.01137 1.01071 D33 -1.31573 0.00037 0.00963 -0.00016 0.00932 -1.30641 D34 0.85211 -0.00026 0.01648 -0.00283 0.01374 0.86585 D35 -1.12515 -0.00006 0.00662 0.00147 0.00818 -1.11697 D36 2.84296 0.00031 0.00966 -0.00340 0.00614 2.84910 D37 -1.18895 0.00004 0.02710 0.00102 0.02819 -1.16076 D38 3.11697 0.00024 0.01725 0.00532 0.02263 3.13960 D39 0.80190 0.00061 0.02028 0.00045 0.02058 0.82248 D40 -0.28499 0.00008 -0.17182 0.00027 -0.17139 -0.45638 D41 2.95828 -0.00041 -0.19070 0.00215 -0.18840 2.76988 D42 1.79500 -0.00015 -0.19519 -0.00067 -0.19592 1.59908 D43 -1.24491 -0.00063 -0.21408 0.00121 -0.21293 -1.45784 D44 -2.59130 0.00028 -0.16210 -0.00561 -0.16781 -2.75911 D45 0.65197 -0.00020 -0.18099 -0.00374 -0.18482 0.46715 Item Value Threshold Converged? Maximum Force 0.001126 0.000450 NO RMS Force 0.000322 0.000300 NO Maximum Displacement 1.325541 0.001800 NO RMS Displacement 0.429141 0.001200 NO Predicted change in Energy=-1.395152D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.098137 -0.511048 0.159986 2 6 0 0.069693 0.095872 1.410858 3 6 0 1.205158 0.749780 1.877671 4 6 0 2.356442 0.792486 1.098625 5 6 0 2.402368 0.188668 -0.159660 6 6 0 1.253278 -0.463386 -0.613600 7 1 0 1.263523 -0.940291 -1.588063 8 6 0 3.643979 0.242978 -1.026310 9 6 0 4.880243 -0.419331 -0.387734 10 1 0 5.683422 -0.465253 -1.151434 11 1 0 4.678386 -1.468206 -0.148234 12 1 0 3.419098 -0.234781 -1.983987 13 1 0 3.226814 1.318560 1.479438 14 1 0 1.195731 1.227709 2.850386 15 1 0 -0.827272 0.058360 2.017387 16 1 0 -0.779334 -1.025421 -0.214501 17 1 0 3.877239 1.289372 -1.251575 18 5 0 5.620032 0.323415 0.756652 19 1 0 5.574617 1.514590 0.840356 20 1 0 6.316299 -0.272287 1.521409 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390627 0.000000 3 C 2.401172 1.390968 0.000000 4 C 2.771315 2.410805 1.390752 0.000000 5 C 2.429251 2.813630 2.428760 1.396419 0.000000 6 C 1.391064 2.410824 2.771375 2.392885 1.397012 7 H 2.144306 3.390043 3.856301 3.378651 2.147523 8 C 3.814295 4.328620 3.825938 2.544613 1.515133 9 C 4.814244 5.161566 4.472709 3.169753 2.561551 10 H 5.737362 6.196302 5.541356 4.208737 3.489490 11 H 4.689331 5.110495 4.592065 3.472291 2.815248 12 H 3.962540 4.780462 4.558869 3.418627 2.131013 13 H 3.857076 3.386308 2.137567 1.085964 2.154764 14 H 3.386184 2.149711 1.083826 2.146005 3.405283 15 H 2.151871 1.083435 2.151361 3.393980 3.897062 16 H 1.083871 2.149404 3.386256 3.855150 3.405914 17 H 4.417650 4.796916 4.150103 2.843090 2.139876 18 B 5.616374 5.593391 4.574885 3.314814 3.348304 19 H 5.878601 5.713355 4.555560 3.308290 3.580679 20 H 6.369931 6.258423 5.224491 4.122251 4.284546 6 7 8 9 10 6 C 0.000000 7 H 1.084952 0.000000 8 C 2.526802 2.717032 0.000000 9 C 3.634257 3.846148 1.541033 0.000000 10 H 4.462672 4.466746 2.162539 1.109253 0.000000 11 H 3.599665 3.743407 2.183842 1.094644 1.738512 12 H 2.573129 2.302391 1.093604 2.171872 2.423515 13 H 3.383929 4.285613 2.758563 3.039806 4.017262 14 H 3.855167 4.940106 4.689603 5.174339 6.246603 15 H 3.394555 4.285790 5.412047 6.211966 7.259803 16 H 2.146317 2.463165 4.672640 5.694574 6.554300 17 H 3.219370 3.451976 1.095489 2.161459 2.520126 18 B 4.643832 5.106252 2.662744 1.551959 2.065625 19 H 4.969944 5.523513 2.971330 2.393828 2.810488 20 H 5.498087 5.970394 3.727958 2.393472 2.753518 11 12 13 14 15 11 H 0.000000 12 H 2.545021 0.000000 13 H 3.538706 3.800678 0.000000 14 H 5.328092 5.518459 2.452152 0.000000 15 H 6.110040 5.841967 4.279381 2.480686 0.000000 16 H 5.476053 4.624178 4.940941 4.286141 2.481573 17 H 3.076270 1.751960 2.807550 4.901058 5.859516 18 B 2.217075 3.559043 2.690766 4.977540 6.574757 19 H 3.267662 3.960236 2.441113 4.826713 6.670097 20 H 2.626917 4.547855 3.475266 5.498762 7.168398 16 17 18 19 20 16 H 0.000000 17 H 5.302590 0.000000 18 B 6.611685 2.829024 0.000000 19 H 6.923660 2.703329 1.194976 0.000000 20 H 7.343610 4.009643 1.193526 2.051063 0.000000 Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.280816 -0.829290 -0.270457 2 6 0 2.562436 0.530970 -0.205461 3 6 0 1.541065 1.425235 0.097658 4 6 0 0.251528 0.959641 0.331127 5 6 0 -0.048782 -0.402742 0.270181 6 6 0 0.988584 -1.287271 -0.034985 7 1 0 0.780900 -2.350829 -0.088201 8 6 0 -1.445161 -0.925221 0.539938 9 6 0 -2.510623 -0.392068 -0.437467 10 1 0 -3.455371 -0.944662 -0.257090 11 1 0 -2.248358 -0.640518 -1.470780 12 1 0 -1.419439 -2.017873 0.502268 13 1 0 -0.526915 1.675762 0.577126 14 1 0 1.747569 2.487797 0.152420 15 1 0 3.567084 0.891615 -0.391065 16 1 0 3.067362 -1.536329 -0.507558 17 1 0 -1.735108 -0.659191 1.562315 18 5 0 -3.004310 1.070967 -0.281337 19 1 0 -2.959042 1.620336 0.778905 20 1 0 -3.516309 1.643527 -1.194866 --------------------------------------------------------------------- Rotational constants (GHZ): 3.5887351 1.0750163 0.8794908 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 327 symmetry adapted cartesian basis functions of A symmetry. There are 309 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 393.7450185945 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+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= 2.02D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395864/Gau-62911.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.993692 -0.105056 0.003874 -0.039054 Ang= -12.88 deg. 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) = -336.403743633 A.U. after 14 cycles NFock= 14 Conv=0.60D-08 -V/T= 2.0047 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000580940 -0.000081858 0.000952309 2 6 -0.000494845 -0.000496193 -0.000454206 3 6 0.000613395 -0.000467710 -0.000284998 4 6 0.000825238 0.001215908 0.001518405 5 6 -0.001650559 -0.001076831 -0.001992992 6 6 0.000917461 -0.000002593 0.000080347 7 1 0.000032714 0.000134143 0.000028290 8 6 0.000357290 0.000742901 -0.000134174 9 6 -0.001128037 -0.000115604 0.000660605 10 1 0.000558217 0.000064967 0.000107740 11 1 0.000019971 -0.000126803 -0.000127740 12 1 -0.000185176 0.000131956 0.000442665 13 1 -0.000282072 -0.000025427 -0.000646525 14 1 0.000017495 0.000094365 -0.000060965 15 1 -0.000105436 0.000072273 -0.000085992 16 1 -0.000051334 0.000050126 -0.000004645 17 1 0.000225864 0.000020627 0.000029008 18 5 0.000487977 -0.000226561 0.000205327 19 1 0.000342592 -0.000028603 0.000004387 20 1 0.000080184 0.000120917 -0.000236847 ------------------------------------------------------------------- Cartesian Forces: Max 0.001992992 RMS 0.000576782 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001705570 RMS 0.000369969 Search for a local minimum. Step number 24 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 18 20 23 24 DE= 8.48D-04 DEPred=-1.40D-03 R=-6.07D-01 Trust test=-6.07D-01 RLast= 1.61D+00 DXMaxT set to 4.04D-01 ITU= -1 0 1 1 -1 1 0 1 -1 1 1 1 1 1 1 1 0 1 -1 1 ITU= -1 1 1 0 Eigenvalues --- 0.00054 0.00130 0.00509 0.01438 0.02075 Eigenvalues --- 0.02121 0.02180 0.02201 0.02213 0.02226 Eigenvalues --- 0.02250 0.02423 0.02795 0.03271 0.04112 Eigenvalues --- 0.04902 0.05395 0.08743 0.09261 0.10396 Eigenvalues --- 0.12650 0.13660 0.15795 0.15890 0.16002 Eigenvalues --- 0.16003 0.16021 0.16065 0.17375 0.20234 Eigenvalues --- 0.21935 0.22009 0.23724 0.24206 0.25151 Eigenvalues --- 0.25364 0.27024 0.29324 0.32687 0.33799 Eigenvalues --- 0.34419 0.34598 0.34991 0.35367 0.35523 Eigenvalues --- 0.35534 0.35583 0.36458 0.42549 0.43513 Eigenvalues --- 0.44592 0.46845 0.46919 0.47163 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 24 23 22 21 20 19 18 RFO step: Lambda=-5.81821803D-04. EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 11 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.16028 0.62770 0.00000 0.21201 0.00000 En-DIIS coefs: 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.15181671 RMS(Int)= 0.07808920 Iteration 2 RMS(Cart)= 0.13757110 RMS(Int)= 0.02856177 Iteration 3 RMS(Cart)= 0.07884602 RMS(Int)= 0.00144586 Iteration 4 RMS(Cart)= 0.00235248 RMS(Int)= 0.00004005 Iteration 5 RMS(Cart)= 0.00000161 RMS(Int)= 0.00004004 Iteration 6 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62790 -0.00052 -0.00113 0.00199 0.00086 2.62876 R2 2.62873 0.00076 0.00190 -0.00215 -0.00024 2.62849 R3 2.04822 0.00002 0.00009 0.00000 0.00009 2.04831 R4 2.62855 0.00065 0.00218 -0.00229 -0.00011 2.62843 R5 2.04739 0.00004 0.00013 -0.00003 0.00009 2.04749 R6 2.62814 -0.00020 -0.00070 0.00235 0.00165 2.62979 R7 2.04813 -0.00001 0.00007 0.00021 0.00028 2.04841 R8 2.63885 0.00066 0.00327 -0.00132 0.00195 2.64080 R9 2.05218 -0.00047 -0.00191 -0.00202 -0.00393 2.04825 R10 2.63997 -0.00044 -0.00232 0.00167 -0.00064 2.63933 R11 2.86319 0.00010 -0.00462 -0.00056 -0.00518 2.85800 R12 2.05026 -0.00008 0.00038 0.00017 0.00055 2.05082 R13 2.91213 0.00068 0.00265 0.00336 0.00601 2.91814 R14 2.06661 -0.00041 0.00028 0.00046 0.00074 2.06736 R15 2.07017 0.00006 -0.00350 -0.00073 -0.00424 2.06594 R16 2.09618 0.00033 0.00333 -0.00223 0.00110 2.09729 R17 2.06858 0.00009 0.00082 0.00049 0.00130 2.06988 R18 2.93278 0.00035 -0.00196 0.00069 -0.00127 2.93151 R19 2.25818 -0.00004 -0.00138 0.00026 -0.00112 2.25706 R20 2.25544 -0.00017 -0.00002 0.00034 0.00032 2.25576 A1 2.09700 -0.00009 -0.00020 -0.00006 -0.00026 2.09675 A2 2.09595 0.00001 0.00038 -0.00053 -0.00015 2.09580 A3 2.09023 0.00008 -0.00018 0.00059 0.00040 2.09063 A4 2.08329 -0.00004 0.00121 0.00013 0.00134 2.08463 A5 2.10062 -0.00005 -0.00057 -0.00059 -0.00115 2.09948 A6 2.09927 0.00010 -0.00067 0.00046 -0.00020 2.09907 A7 2.09694 0.00031 0.00054 0.00052 0.00106 2.09800 A8 2.09601 -0.00010 -0.00140 -0.00026 -0.00166 2.09435 A9 2.09024 -0.00021 0.00084 -0.00026 0.00058 2.09081 A10 2.11612 -0.00045 -0.00371 -0.00119 -0.00489 2.11123 A11 2.07364 0.00064 0.01125 0.00504 0.01631 2.08994 A12 2.09334 -0.00019 -0.00760 -0.00375 -0.01133 2.08201 A13 2.05733 0.00024 0.00424 0.00086 0.00510 2.06243 A14 2.12571 -0.00115 -0.01303 0.00640 -0.00664 2.11906 A15 2.10008 0.00091 0.00845 -0.00721 0.00124 2.10132 A16 2.11569 0.00003 -0.00211 -0.00026 -0.00237 2.11332 A17 2.08548 0.00005 -0.00005 0.00009 0.00003 2.08550 A18 2.08202 -0.00009 0.00216 0.00017 0.00232 2.08434 A19 1.98775 -0.00019 -0.02460 0.01063 -0.01394 1.97381 A20 1.89308 -0.00028 0.00784 0.00156 0.00943 1.90251 A21 1.90323 0.00035 0.00681 -0.00249 0.00434 1.90758 A22 1.91780 -0.00004 -0.00032 -0.00760 -0.00787 1.90993 A23 1.90172 0.00015 0.00454 -0.00228 0.00228 1.90400 A24 1.85563 0.00003 0.00758 -0.00049 0.00711 1.86274 A25 1.88954 0.00000 0.01667 -0.00852 0.00809 1.89762 A26 1.93322 -0.00066 -0.00034 -0.00073 -0.00107 1.93215 A27 2.07405 0.00171 0.00960 0.00165 0.01124 2.08529 A28 1.81779 0.00017 -0.01063 -0.00060 -0.01116 1.80663 A29 1.75416 -0.00099 -0.01015 0.01060 0.00048 1.75464 A30 1.96616 -0.00040 -0.00738 -0.00219 -0.00954 1.95662 A31 2.10668 0.00029 0.01250 0.00252 0.01504 2.12172 A32 2.10795 -0.00015 -0.01332 -0.00050 -0.01381 2.09414 A33 2.06555 -0.00017 -0.00007 -0.00181 -0.00187 2.06368 D1 0.00087 -0.00001 0.00340 -0.00217 0.00121 0.00208 D2 -3.13851 -0.00010 -0.00599 0.00014 -0.00586 3.13882 D3 3.13954 0.00005 0.01037 -0.00109 0.00929 -3.13435 D4 0.00017 -0.00004 0.00098 0.00122 0.00222 0.00239 D5 -0.00048 0.00004 0.00212 -0.00124 0.00090 0.00042 D6 -3.14129 -0.00001 0.00534 0.00146 0.00686 -3.13443 D7 -3.13917 -0.00002 -0.00483 -0.00232 -0.00715 3.13687 D8 0.00321 -0.00007 -0.00160 0.00038 -0.00119 0.00201 D9 -0.00145 0.00003 -0.00268 0.00386 0.00118 -0.00027 D10 3.14047 -0.00010 -0.00932 0.00294 -0.00634 3.13413 D11 3.13793 0.00011 0.00671 0.00155 0.00825 -3.13701 D12 -0.00333 -0.00002 0.00007 0.00063 0.00072 -0.00261 D13 0.00166 -0.00007 -0.00358 -0.00219 -0.00575 -0.00409 D14 3.12958 -0.00012 -0.00123 0.00640 0.00528 3.13486 D15 -3.14026 0.00006 0.00305 -0.00128 0.00175 -3.13850 D16 -0.01234 0.00001 0.00540 0.00732 0.01279 0.00045 D17 -0.00123 0.00010 0.00889 -0.00117 0.00769 0.00646 D18 3.12751 0.00031 0.04669 0.00294 0.04977 -3.10591 D19 -3.12900 0.00014 0.00642 -0.00993 -0.00350 -3.13250 D20 -0.00026 0.00036 0.04423 -0.00582 0.03857 0.03831 D21 0.00064 -0.00008 -0.00816 0.00288 -0.00528 -0.00463 D22 3.14146 -0.00003 -0.01139 0.00019 -0.01123 3.13023 D23 -3.12829 -0.00028 -0.04575 -0.00126 -0.04685 3.10805 D24 0.01252 -0.00022 -0.04897 -0.00396 -0.05280 -0.04028 D25 1.06792 0.00043 0.44655 0.04795 0.49452 1.56244 D26 -3.07398 0.00004 0.43533 0.04655 0.48187 -2.59211 D27 -1.06013 0.00011 0.45242 0.04548 0.49790 -0.56223 D28 -2.08683 0.00064 0.48533 0.05222 0.53755 -1.54928 D29 0.05445 0.00025 0.47410 0.05082 0.52490 0.57935 D30 2.06830 0.00033 0.49119 0.04974 0.54093 2.60923 D31 2.99353 -0.00037 -0.01954 0.03660 0.01707 3.01061 D32 1.01071 -0.00022 -0.01601 0.04245 0.02644 1.03716 D33 -1.30641 -0.00062 -0.01414 0.04491 0.03076 -1.27565 D34 0.86585 0.00016 -0.01252 0.03280 0.02029 0.88614 D35 -1.11697 0.00031 -0.00899 0.03865 0.02966 -1.08731 D36 2.84910 -0.00009 -0.00712 0.04111 0.03397 2.88307 D37 -1.16076 0.00006 -0.02409 0.03895 0.01487 -1.14589 D38 3.13960 0.00021 -0.02056 0.04480 0.02424 -3.11934 D39 0.82248 -0.00019 -0.01869 0.04726 0.02855 0.85103 D40 -0.45638 -0.00011 0.11329 -0.03358 0.07968 -0.37670 D41 2.76988 0.00020 0.12480 -0.03644 0.08833 2.85821 D42 1.59908 0.00003 0.13158 -0.03575 0.09590 1.69499 D43 -1.45784 0.00034 0.14309 -0.03860 0.10456 -1.35328 D44 -2.75911 -0.00043 0.11197 -0.03176 0.08017 -2.67894 D45 0.46715 -0.00012 0.12348 -0.03462 0.08883 0.55598 Item Value Threshold Converged? Maximum Force 0.001706 0.000450 NO RMS Force 0.000370 0.000300 NO Maximum Displacement 1.173808 0.001800 NO RMS Displacement 0.361560 0.001200 NO Predicted change in Energy=-5.003014D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.300382 -0.750583 0.322465 2 6 0 0.112216 0.059602 1.437499 3 6 0 1.068333 1.018609 1.754941 4 6 0 2.203177 1.164834 0.962878 5 6 0 2.407626 0.354403 -0.157063 6 6 0 1.437408 -0.601980 -0.464805 7 1 0 1.570385 -1.235092 -1.336152 8 6 0 3.658679 0.473547 -0.998489 9 6 0 4.805715 -0.438018 -0.510690 10 1 0 5.632146 -0.397505 -1.250356 11 1 0 4.498662 -1.489302 -0.527340 12 1 0 3.414793 0.227852 -2.036268 13 1 0 2.940417 1.918793 1.213545 14 1 0 0.927476 1.659454 2.617770 15 1 0 -0.773781 -0.052236 2.051045 16 1 0 -0.441336 -1.496716 0.061666 17 1 0 4.000247 1.512051 -0.992924 18 5 0 5.570261 -0.073667 0.789006 19 1 0 5.579175 1.041177 1.217486 20 1 0 6.245872 -0.893440 1.333457 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391081 0.000000 3 C 2.402452 1.390908 0.000000 4 C 2.774811 2.412244 1.391623 0.000000 5 C 2.427224 2.810417 2.427063 1.397450 0.000000 6 C 1.390936 2.410930 2.773049 2.397147 1.396674 7 H 2.144450 3.390520 3.858248 3.383137 2.148888 8 C 3.810717 4.322359 3.819471 2.538370 1.512390 9 C 4.592370 5.106075 4.606828 3.393191 2.550257 10 H 5.570110 6.156552 5.644960 4.370027 3.486858 11 H 4.346656 5.049812 4.823440 3.812406 2.812256 12 H 4.027470 4.796080 4.528183 3.367615 2.135840 13 H 3.858674 3.391971 2.146657 1.083886 2.147032 14 H 3.386731 2.148771 1.083973 2.147261 3.404953 15 H 2.151628 1.083484 2.151226 3.395239 3.893899 16 H 1.083918 2.149759 3.387203 3.858689 3.404566 17 H 4.531971 4.809714 4.048502 2.678653 2.138984 18 B 5.333619 5.498051 4.732172 3.591848 3.328746 19 H 5.645982 5.558736 4.542804 3.387843 3.524169 20 H 6.032525 6.208128 5.535385 4.551616 4.302429 6 7 8 9 10 6 C 0.000000 7 H 1.085246 0.000000 8 C 2.524999 2.719271 0.000000 9 C 3.372607 3.432794 1.544212 0.000000 10 H 4.272555 4.148110 2.171806 1.109836 0.000000 11 H 3.187871 3.048542 2.186396 1.095334 1.731924 12 H 2.658604 2.456056 1.093998 2.169201 2.434210 13 H 3.380856 4.280763 2.738198 3.465095 4.322204 14 H 3.856992 4.942189 4.684354 5.406236 6.428639 15 H 3.394271 4.285717 5.405812 6.151592 7.214871 16 H 2.146486 2.463608 4.670759 5.383305 6.310059 17 H 3.363953 3.683589 1.093247 2.164278 2.525028 18 B 4.351049 4.675919 2.673710 1.551287 2.065841 19 H 4.762804 5.269997 2.986813 2.402676 2.857071 20 H 5.141987 5.394787 3.741684 2.383767 2.701611 11 12 13 14 15 11 H 0.000000 12 H 2.529873 0.000000 13 H 4.132059 3.693995 0.000000 14 H 5.706115 5.467751 2.468002 0.000000 15 H 6.042506 5.859073 4.287380 2.478980 0.000000 16 H 4.974993 4.716481 4.942548 4.285876 2.480861 17 H 3.077874 1.755132 2.481368 4.743497 5.874018 18 B 2.210229 3.566389 3.326591 5.282380 6.468390 19 H 3.258105 3.991611 2.780876 4.897077 6.500033 20 H 2.621138 4.541735 4.341551 6.037554 7.106201 16 17 18 19 20 16 H 0.000000 17 H 5.467403 0.000000 18 B 6.220401 2.855647 0.000000 19 H 6.635012 2.756928 1.194384 0.000000 20 H 6.833751 4.030046 1.193694 2.049555 0.000000 Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.061079 -0.994346 -0.441105 2 6 0 2.556884 0.303425 -0.369876 3 6 0 1.742638 1.320595 0.116944 4 6 0 0.443083 1.040699 0.528563 5 6 0 -0.069724 -0.257330 0.457730 6 6 0 0.760744 -1.268604 -0.030478 7 1 0 0.386859 -2.285989 -0.084296 8 6 0 -1.495032 -0.564800 0.859331 9 6 0 -2.495189 -0.434794 -0.310016 10 1 0 -3.486175 -0.804683 0.025938 11 1 0 -2.229776 -1.117589 -1.124328 12 1 0 -1.539740 -1.579679 1.265354 13 1 0 -0.182846 1.837920 0.912571 14 1 0 2.122068 2.333849 0.182872 15 1 0 3.570258 0.519455 -0.686645 16 1 0 2.688850 -1.796135 -0.812475 17 1 0 -1.796969 0.109928 1.664791 18 5 0 -2.880482 0.974344 -0.831908 19 1 0 -2.748194 1.949493 -0.155050 20 1 0 -3.408826 1.092639 -1.895752 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3765832 1.0660466 0.9259187 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 327 symmetry adapted cartesian basis functions of A symmetry. There are 309 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 393.7409564865 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+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= 2.39D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395864/Gau-62911.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.996494 0.077079 -0.003059 0.032377 Ang= 9.60 deg. 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) = -336.404661518 A.U. after 14 cycles NFock= 14 Conv=0.33D-08 -V/T= 2.0047 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000109507 -0.000064484 -0.000114239 2 6 0.000097118 -0.000099575 0.000051862 3 6 0.000073570 0.000326714 -0.000082012 4 6 0.000214622 -0.000617590 -0.000554605 5 6 0.000149758 -0.001000915 -0.000001415 6 6 -0.000496332 -0.000128672 0.000192972 7 1 0.000084442 0.000035557 0.000035512 8 6 0.000801472 0.000789726 0.000196440 9 6 -0.000834105 -0.000516662 -0.000395624 10 1 0.000180001 0.000019281 -0.000019874 11 1 -0.000119305 -0.000032952 0.000039772 12 1 -0.000325802 0.000208523 0.000164912 13 1 0.000036941 0.000465904 0.000334743 14 1 0.000094270 0.000035691 -0.000065940 15 1 -0.000009177 -0.000007917 -0.000006039 16 1 -0.000024677 0.000005623 0.000041621 17 1 0.000220489 0.000255602 -0.000145433 18 5 0.000244392 0.000207445 0.000341255 19 1 -0.000235213 -0.000003918 0.000024528 20 1 -0.000042957 0.000122620 -0.000038437 ------------------------------------------------------------------- Cartesian Forces: Max 0.001000915 RMS 0.000307303 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001191156 RMS 0.000265568 Search for a local minimum. Step number 25 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 21 22 23 24 25 DE= -9.18D-04 DEPred=-5.00D-04 R= 1.83D+00 TightC=F SS= 1.41D+00 RLast= 1.28D+00 DXNew= 6.7945D-01 3.8512D+00 Trust test= 1.83D+00 RLast= 1.28D+00 DXMaxT set to 6.79D-01 ITU= 1 -1 0 1 1 -1 1 0 1 -1 1 1 1 1 1 1 1 0 1 -1 ITU= 1 -1 1 1 0 Eigenvalues --- 0.00028 0.00177 0.00487 0.01304 0.02005 Eigenvalues --- 0.02102 0.02195 0.02209 0.02222 0.02247 Eigenvalues --- 0.02265 0.02429 0.02601 0.03211 0.04365 Eigenvalues --- 0.05108 0.05355 0.08960 0.09474 0.11903 Eigenvalues --- 0.12491 0.13636 0.15823 0.15967 0.15997 Eigenvalues --- 0.16003 0.16014 0.16305 0.16872 0.21882 Eigenvalues --- 0.21993 0.22376 0.23800 0.24548 0.25162 Eigenvalues --- 0.25312 0.28407 0.29112 0.32293 0.33899 Eigenvalues --- 0.34362 0.34603 0.34870 0.35373 0.35530 Eigenvalues --- 0.35534 0.35584 0.36272 0.42368 0.43486 Eigenvalues --- 0.43856 0.46845 0.47022 0.47262 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 25 24 23 22 21 20 19 18 RFO step: Lambda=-1.72474613D-04. DIIS inversion failure, remove point 8. RFO-DIIS uses 7 points instead of 8 DidBck=T Rises=F RFO-DIIS coefs: 0.61207 0.41370 0.58775 -0.71010 0.33820 RFO-DIIS coefs: -0.21681 -0.02483 0.00000 Iteration 1 RMS(Cart)= 0.01766182 RMS(Int)= 0.00009851 Iteration 2 RMS(Cart)= 0.00015067 RMS(Int)= 0.00004043 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00004043 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62876 0.00005 0.00018 0.00004 0.00023 2.62899 R2 2.62849 0.00003 -0.00028 0.00008 -0.00020 2.62829 R3 2.04831 0.00000 0.00000 -0.00002 -0.00002 2.04829 R4 2.62843 0.00010 -0.00020 0.00012 -0.00007 2.62837 R5 2.04749 0.00000 0.00001 -0.00000 0.00001 2.04750 R6 2.62979 -0.00025 0.00009 -0.00030 -0.00021 2.62957 R7 2.04841 -0.00004 -0.00013 -0.00003 -0.00016 2.04825 R8 2.64080 -0.00032 -0.00108 -0.00001 -0.00109 2.63970 R9 2.04825 0.00043 0.00119 0.00035 0.00154 2.04979 R10 2.63933 0.00035 0.00093 0.00001 0.00094 2.64027 R11 2.85800 -0.00010 0.00060 0.00022 0.00082 2.85882 R12 2.05082 -0.00004 -0.00011 0.00000 -0.00010 2.05071 R13 2.91814 -0.00049 -0.00030 -0.00092 -0.00122 2.91692 R14 2.06736 -0.00013 -0.00016 -0.00001 -0.00017 2.06718 R15 2.06594 0.00031 0.00051 0.00034 0.00085 2.06679 R16 2.09729 0.00015 -0.00092 0.00016 -0.00076 2.09652 R17 2.06988 0.00006 -0.00008 0.00002 -0.00006 2.06982 R18 2.93151 0.00033 0.00164 0.00089 0.00254 2.93405 R19 2.25706 0.00000 0.00008 0.00013 0.00021 2.25727 R20 2.25576 -0.00013 -0.00018 -0.00025 -0.00043 2.25533 A1 2.09675 -0.00013 -0.00003 -0.00005 -0.00008 2.09666 A2 2.09580 0.00001 -0.00010 -0.00001 -0.00012 2.09568 A3 2.09063 0.00011 0.00013 0.00007 0.00020 2.09083 A4 2.08463 0.00004 -0.00029 0.00007 -0.00021 2.08442 A5 2.09948 -0.00003 0.00012 -0.00014 -0.00001 2.09946 A6 2.09907 -0.00001 0.00015 0.00007 0.00022 2.09929 A7 2.09800 0.00003 -0.00016 -0.00007 -0.00024 2.09776 A8 2.09435 0.00010 0.00057 0.00037 0.00094 2.09529 A9 2.09081 -0.00013 -0.00041 -0.00029 -0.00069 2.09012 A10 2.11123 0.00008 0.00105 0.00009 0.00112 2.11235 A11 2.08994 -0.00042 -0.00380 -0.00085 -0.00463 2.08531 A12 2.08201 0.00034 0.00271 0.00076 0.00348 2.08549 A13 2.06243 0.00000 -0.00113 0.00006 -0.00102 2.06141 A14 2.11906 -0.00094 -0.00023 -0.00149 -0.00165 2.11741 A15 2.10132 0.00094 0.00133 0.00144 0.00285 2.10417 A16 2.11332 -0.00002 0.00054 -0.00009 0.00043 2.11375 A17 2.08550 0.00010 -0.00001 0.00019 0.00019 2.08569 A18 2.08434 -0.00007 -0.00052 -0.00010 -0.00061 2.08373 A19 1.97381 -0.00119 -0.00248 -0.00032 -0.00280 1.97101 A20 1.90251 0.00009 -0.00085 -0.00113 -0.00192 1.90059 A21 1.90758 0.00050 0.00105 -0.00046 0.00057 1.90814 A22 1.90993 0.00060 0.00277 0.00141 0.00422 1.91415 A23 1.90400 0.00027 0.00011 0.00096 0.00101 1.90500 A24 1.86274 -0.00022 -0.00055 -0.00047 -0.00099 1.86175 A25 1.89762 0.00023 0.00208 -0.00005 0.00216 1.89978 A26 1.93215 0.00029 -0.00027 0.00126 0.00082 1.93297 A27 2.08529 -0.00092 -0.00891 -0.00074 -0.00971 2.07558 A28 1.80663 -0.00007 0.00282 -0.00029 0.00255 1.80918 A29 1.75464 0.00023 0.00690 -0.00066 0.00635 1.76098 A30 1.95662 0.00034 0.00016 0.00029 0.00030 1.95692 A31 2.12172 -0.00020 -0.00394 -0.00022 -0.00416 2.11755 A32 2.09414 0.00016 0.00415 -0.00012 0.00403 2.09817 A33 2.06368 0.00006 0.00031 0.00027 0.00057 2.06425 D1 0.00208 0.00003 0.00068 0.00028 0.00095 0.00303 D2 3.13882 -0.00002 -0.00012 0.00071 0.00058 3.13940 D3 -3.13435 0.00002 -0.00075 0.00034 -0.00040 -3.13475 D4 0.00239 -0.00002 -0.00154 0.00076 -0.00077 0.00161 D5 0.00042 0.00002 0.00099 -0.00063 0.00038 0.00081 D6 -3.13443 -0.00000 -0.00075 -0.00018 -0.00089 -3.13533 D7 3.13687 0.00002 0.00241 -0.00069 0.00173 3.13860 D8 0.00201 -0.00000 0.00068 -0.00024 0.00046 0.00247 D9 -0.00027 -0.00007 -0.00174 -0.00062 -0.00237 -0.00264 D10 3.13413 -0.00004 -0.00088 0.00052 -0.00036 3.13377 D11 -3.13701 -0.00003 -0.00095 -0.00104 -0.00200 -3.13901 D12 -0.00261 -0.00000 -0.00009 0.00010 0.00001 -0.00260 D13 -0.00409 0.00008 0.00117 0.00131 0.00249 -0.00160 D14 3.13486 -0.00003 -0.00188 -0.00071 -0.00258 3.13228 D15 -3.13850 0.00005 0.00031 0.00017 0.00048 -3.13802 D16 0.00045 -0.00006 -0.00274 -0.00185 -0.00459 -0.00414 D17 0.00646 -0.00003 0.00047 -0.00162 -0.00114 0.00532 D18 -3.10591 -0.00011 -0.00765 -0.00190 -0.00948 -3.11539 D19 -3.13250 0.00008 0.00357 0.00040 0.00394 -3.12856 D20 0.03831 0.00000 -0.00456 0.00011 -0.00440 0.03392 D21 -0.00463 -0.00002 -0.00156 0.00128 -0.00029 -0.00492 D22 3.13023 0.00001 0.00018 0.00083 0.00099 3.13122 D23 3.10805 0.00003 0.00631 0.00151 0.00790 3.11595 D24 -0.04028 0.00005 0.00804 0.00106 0.00918 -0.03110 D25 1.56244 0.00007 -0.01575 0.00023 -0.01551 1.54693 D26 -2.59211 0.00010 -0.01437 0.00100 -0.01337 -2.60548 D27 -0.56223 0.00017 -0.01483 -0.00044 -0.01532 -0.57755 D28 -1.54928 0.00001 -0.02399 -0.00003 -0.02398 -1.57327 D29 0.57935 0.00004 -0.02261 0.00074 -0.02185 0.55750 D30 2.60923 0.00011 -0.02306 -0.00071 -0.02379 2.58544 D31 3.01061 0.00004 -0.00332 0.00056 -0.00277 3.00784 D32 1.03716 -0.00016 -0.00772 0.00027 -0.00745 1.02970 D33 -1.27565 -0.00006 0.00194 -0.00081 0.00108 -1.27457 D34 0.88614 0.00030 -0.00268 0.00122 -0.00144 0.88470 D35 -1.08731 0.00010 -0.00708 0.00092 -0.00613 -1.09344 D36 2.88307 0.00020 0.00258 -0.00016 0.00241 2.88547 D37 -1.14589 0.00007 -0.00365 0.00044 -0.00320 -1.14910 D38 -3.11934 -0.00012 -0.00806 0.00015 -0.00789 -3.12723 D39 0.85103 -0.00002 0.00160 -0.00093 0.00064 0.85168 D40 -0.37670 0.00009 -0.00077 0.00033 -0.00036 -0.37707 D41 2.85821 -0.00002 -0.00740 0.00124 -0.00609 2.85213 D42 1.69499 0.00007 0.00264 -0.00062 0.00198 1.69697 D43 -1.35328 -0.00004 -0.00399 0.00029 -0.00374 -1.35702 D44 -2.67894 0.00023 0.00936 -0.00118 0.00814 -2.67080 D45 0.55598 0.00011 0.00272 -0.00027 0.00242 0.55839 Item Value Threshold Converged? Maximum Force 0.001191 0.000450 NO RMS Force 0.000266 0.000300 YES Maximum Displacement 0.061496 0.001800 NO RMS Displacement 0.017696 0.001200 NO Predicted change in Energy=-3.938054D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.291334 -0.741568 0.314633 2 6 0 0.113242 0.061219 1.436804 3 6 0 1.080107 1.007125 1.760779 4 6 0 2.216510 1.145478 0.969737 5 6 0 2.411552 0.343203 -0.157012 6 6 0 1.429386 -0.599208 -0.472120 7 1 0 1.555123 -1.226737 -1.348498 8 6 0 3.660182 0.464930 -1.002434 9 6 0 4.809967 -0.439953 -0.510728 10 1 0 5.635684 -0.404367 -1.250841 11 1 0 4.504636 -1.491829 -0.514263 12 1 0 3.412387 0.215392 -2.038271 13 1 0 2.959005 1.892822 1.228114 14 1 0 0.948147 1.642875 2.628665 15 1 0 -0.773300 -0.046082 2.050380 16 1 0 -0.458544 -1.477713 0.048872 17 1 0 3.997365 1.505353 -1.002404 18 5 0 5.564966 -0.054623 0.790102 19 1 0 5.559249 1.066366 1.202616 20 1 0 6.240856 -0.860898 1.353541 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391204 0.000000 3 C 2.402379 1.390872 0.000000 4 C 2.774240 2.411951 1.391511 0.000000 5 C 2.427859 2.811048 2.427233 1.396871 0.000000 6 C 1.390830 2.410889 2.772750 2.396340 1.397170 7 H 2.144424 3.390539 3.857899 3.382166 2.148911 8 C 3.813062 4.323615 3.819177 2.537083 1.512823 9 C 4.603285 5.109137 4.600613 3.381033 2.547714 10 H 5.579111 6.159348 5.640518 4.361620 3.485735 11 H 4.359113 5.050045 4.811235 3.793832 2.806416 12 H 4.024040 4.794191 4.527599 3.367980 2.134746 13 H 3.858876 3.390677 2.144400 1.084703 2.149325 14 H 3.386991 2.149240 1.083889 2.146669 3.404511 15 H 2.151735 1.083488 2.151333 3.395081 3.894535 16 H 1.083909 2.149792 3.387107 3.858114 3.405228 17 H 4.529669 4.808499 4.048926 2.681472 2.140113 18 B 5.339396 5.491169 4.709935 3.561554 3.316521 19 H 5.639864 5.542938 4.514175 3.351775 3.504219 20 H 6.040726 6.197167 5.503515 4.513115 4.288962 6 7 8 9 10 6 C 0.000000 7 H 1.085191 0.000000 8 C 2.527860 2.722641 0.000000 9 C 3.384551 3.451797 1.543566 0.000000 10 H 4.282209 4.163749 2.172554 1.109433 0.000000 11 H 3.202454 3.076662 2.186395 1.095300 1.733318 12 H 2.654938 2.450500 1.093906 2.171658 2.438688 13 H 3.382417 4.282693 2.739685 3.448402 4.311254 14 H 3.856604 4.941752 4.682688 5.395147 6.419872 15 H 3.394228 4.285776 5.407086 6.155265 7.218137 16 H 2.146505 2.463836 4.673651 5.398825 6.323048 17 H 3.362275 3.680848 1.093696 2.164783 2.528406 18 B 4.358073 4.693219 2.666706 1.552630 2.071900 19 H 4.757589 5.272526 2.971603 2.401243 2.861529 20 H 5.152840 5.421342 3.737421 2.387495 2.712464 11 12 13 14 15 11 H 0.000000 12 H 2.535787 0.000000 13 H 4.108615 3.699811 0.000000 14 H 5.687967 5.467218 2.463242 0.000000 15 H 6.043524 5.857082 4.285507 2.479994 0.000000 16 H 4.995045 4.712417 4.942749 4.286278 2.480862 17 H 3.078751 1.754771 2.490690 4.743553 5.872451 18 B 2.211612 3.564576 3.282596 5.251364 6.462352 19 H 3.256416 3.979513 2.728544 4.860889 6.485170 20 H 2.627018 4.545660 4.285937 5.992293 7.095625 16 17 18 19 20 16 H 0.000000 17 H 5.464338 0.000000 18 B 6.233561 2.846748 0.000000 19 H 6.634554 2.737572 1.194495 0.000000 20 H 6.853071 4.022793 1.193469 2.049807 0.000000 Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.072431 -0.985628 -0.435881 2 6 0 2.556718 0.316324 -0.359495 3 6 0 1.730182 1.325711 0.122689 4 6 0 0.429381 1.034210 0.521744 5 6 0 -0.072448 -0.267210 0.446088 6 6 0 0.771255 -1.271094 -0.036059 7 1 0 0.405905 -2.291264 -0.094471 8 6 0 -1.496157 -0.585548 0.846520 9 6 0 -2.496498 -0.436460 -0.319536 10 1 0 -3.486515 -0.816266 0.006739 11 1 0 -2.226391 -1.098103 -1.149568 12 1 0 -1.534572 -1.606905 1.236375 13 1 0 -0.202366 1.828712 0.904160 14 1 0 2.099489 2.342292 0.193344 15 1 0 3.570598 0.541270 -0.668356 16 1 0 2.709614 -1.781438 -0.804042 17 1 0 -1.798166 0.074207 1.664862 18 5 0 -2.874783 0.988362 -0.806816 19 1 0 -2.735937 1.942917 -0.102285 20 1 0 -3.396934 1.140944 -1.869099 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3852638 1.0693006 0.9250908 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 327 symmetry adapted cartesian basis functions of A symmetry. There are 309 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 393.8588818097 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+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= 2.37D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395864/Gau-62911.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999985 -0.005315 0.000672 -0.001386 Ang= -0.63 deg. 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) = -336.404664180 A.U. after 10 cycles NFock= 10 Conv=0.27D-08 -V/T= 2.0047 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000027278 -0.000094826 0.000158005 2 6 -0.000000064 -0.000070720 -0.000000590 3 6 0.000077677 -0.000150034 0.000002566 4 6 0.000223861 0.000495360 0.000157644 5 6 -0.000321688 -0.000459632 -0.000496042 6 6 0.000156327 -0.000078419 0.000119271 7 1 0.000023918 0.000062185 -0.000047209 8 6 0.000189791 0.000479813 0.000048757 9 6 -0.000436035 -0.000106886 0.000164778 10 1 0.000191468 0.000002471 0.000020066 11 1 -0.000044796 -0.000036515 -0.000047412 12 1 -0.000110487 0.000008464 0.000092402 13 1 -0.000062439 -0.000087568 -0.000102664 14 1 -0.000004128 0.000047913 -0.000034092 15 1 -0.000034007 0.000016780 -0.000032310 16 1 -0.000027130 0.000029043 -0.000004796 17 1 0.000124441 -0.000054771 -0.000021600 18 5 0.000043927 0.000038520 0.000086640 19 1 -0.000002504 -0.000086709 0.000048438 20 1 0.000039145 0.000045531 -0.000111852 ------------------------------------------------------------------- Cartesian Forces: Max 0.000496042 RMS 0.000165691 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000489016 RMS 0.000108700 Search for a local minimum. Step number 26 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 21 22 23 25 26 DE= -2.66D-06 DEPred=-3.94D-08 R= 6.76D+01 TightC=F SS= 1.41D+00 RLast= 5.64D-02 DXNew= 1.1427D+00 1.6923D-01 Trust test= 6.76D+01 RLast= 5.64D-02 DXMaxT set to 6.79D-01 ITU= 1 1 -1 0 1 1 -1 1 0 1 -1 1 1 1 1 1 1 1 0 1 ITU= -1 1 -1 1 1 0 Eigenvalues --- 0.00080 0.00173 0.00450 0.01430 0.01924 Eigenvalues --- 0.02108 0.02196 0.02208 0.02213 0.02245 Eigenvalues --- 0.02258 0.02342 0.02579 0.03246 0.04269 Eigenvalues --- 0.05100 0.05360 0.09082 0.09447 0.12042 Eigenvalues --- 0.12844 0.13650 0.15838 0.15936 0.15956 Eigenvalues --- 0.16004 0.16015 0.16137 0.17060 0.21821 Eigenvalues --- 0.21984 0.22293 0.22969 0.24028 0.25244 Eigenvalues --- 0.25374 0.27286 0.28395 0.32186 0.33696 Eigenvalues --- 0.34328 0.34591 0.34669 0.35362 0.35527 Eigenvalues --- 0.35535 0.35583 0.36144 0.42500 0.42908 Eigenvalues --- 0.44070 0.46836 0.46996 0.47222 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 26 25 24 23 22 21 20 19 18 RFO step: Lambda=-1.14334427D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.37644 0.38155 0.33424 0.56077 -0.77915 RFO-DIIS coefs: 0.37285 -0.21794 -0.08682 0.05807 Iteration 1 RMS(Cart)= 0.00804792 RMS(Int)= 0.00005098 Iteration 2 RMS(Cart)= 0.00002696 RMS(Int)= 0.00004752 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004752 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62899 -0.00002 0.00030 -0.00008 0.00022 2.62922 R2 2.62829 0.00011 -0.00043 0.00022 -0.00021 2.62808 R3 2.04829 -0.00000 0.00002 -0.00003 -0.00001 2.04828 R4 2.62837 0.00008 -0.00044 0.00022 -0.00022 2.62815 R5 2.04750 0.00001 0.00001 -0.00001 0.00000 2.04750 R6 2.62957 -0.00002 0.00061 -0.00048 0.00013 2.62971 R7 2.04825 0.00000 0.00002 -0.00002 -0.00000 2.04825 R8 2.63970 0.00013 -0.00041 0.00018 -0.00023 2.63948 R9 2.04979 -0.00013 -0.00041 0.00042 0.00001 2.04981 R10 2.64027 -0.00010 0.00051 -0.00026 0.00025 2.64051 R11 2.85882 -0.00014 -0.00000 0.00004 0.00004 2.85886 R12 2.05071 0.00000 0.00001 0.00001 0.00002 2.05074 R13 2.91692 -0.00002 0.00082 -0.00099 -0.00017 2.91675 R14 2.06718 -0.00006 0.00002 0.00005 0.00007 2.06725 R15 2.06679 -0.00001 -0.00025 0.00022 -0.00003 2.06676 R16 2.09652 0.00013 -0.00039 0.00019 -0.00019 2.09633 R17 2.06982 0.00005 0.00013 -0.00003 0.00011 2.06992 R18 2.93405 0.00006 -0.00027 0.00064 0.00037 2.93441 R19 2.25727 -0.00007 -0.00008 0.00002 -0.00006 2.25720 R20 2.25533 -0.00006 0.00011 -0.00020 -0.00009 2.25523 A1 2.09666 -0.00002 -0.00002 0.00003 0.00001 2.09668 A2 2.09568 -0.00001 -0.00010 0.00000 -0.00009 2.09559 A3 2.09083 0.00003 0.00011 -0.00003 0.00008 2.09091 A4 2.08442 0.00003 -0.00012 0.00012 0.00001 2.08443 A5 2.09946 -0.00003 0.00001 -0.00008 -0.00007 2.09940 A6 2.09929 0.00000 0.00010 -0.00004 0.00006 2.09935 A7 2.09776 0.00004 0.00019 -0.00025 -0.00006 2.09770 A8 2.09529 0.00000 -0.00018 0.00034 0.00017 2.09546 A9 2.09012 -0.00005 -0.00003 -0.00009 -0.00011 2.09001 A10 2.11235 -0.00013 -0.00010 0.00023 0.00012 2.11247 A11 2.08531 0.00014 0.00059 -0.00099 -0.00039 2.08492 A12 2.08549 -0.00001 -0.00049 0.00075 0.00027 2.08576 A13 2.06141 0.00014 -0.00017 0.00007 -0.00007 2.06134 A14 2.11741 -0.00043 0.00155 -0.00163 -0.00002 2.11740 A15 2.10417 0.00030 -0.00153 0.00155 0.00009 2.10426 A16 2.11375 -0.00005 0.00020 -0.00019 -0.00001 2.11374 A17 2.08569 0.00008 -0.00013 0.00024 0.00011 2.08580 A18 2.08373 -0.00004 -0.00006 -0.00005 -0.00010 2.08363 A19 1.97101 -0.00049 0.00046 -0.00073 -0.00027 1.97074 A20 1.90059 0.00007 0.00055 -0.00079 -0.00018 1.90041 A21 1.90814 0.00024 0.00065 -0.00044 0.00019 1.90833 A22 1.91415 0.00012 -0.00123 0.00144 0.00024 1.91439 A23 1.90500 0.00013 -0.00064 0.00080 0.00011 1.90511 A24 1.86175 -0.00005 0.00017 -0.00026 -0.00007 1.86168 A25 1.89978 0.00002 0.00032 0.00003 0.00051 1.90029 A26 1.93297 -0.00010 -0.00064 0.00082 -0.00002 1.93295 A27 2.07558 0.00024 -0.00077 0.00003 -0.00084 2.07474 A28 1.80918 0.00003 0.00007 -0.00021 -0.00013 1.80904 A29 1.76098 -0.00015 0.00230 -0.00081 0.00160 1.76259 A30 1.95692 -0.00006 -0.00050 -0.00007 -0.00079 1.95613 A31 2.11755 0.00012 0.00002 0.00010 0.00010 2.11766 A32 2.09817 -0.00010 0.00043 -0.00048 -0.00006 2.09810 A33 2.06425 -0.00002 -0.00021 0.00023 0.00001 2.06426 D1 0.00303 -0.00001 -0.00020 0.00004 -0.00017 0.00286 D2 3.13940 -0.00004 -0.00074 0.00067 -0.00008 3.13931 D3 -3.13475 0.00003 -0.00034 0.00036 0.00004 -3.13472 D4 0.00161 -0.00000 -0.00088 0.00099 0.00012 0.00173 D5 0.00081 0.00002 0.00060 -0.00064 -0.00002 0.00078 D6 -3.13533 0.00001 0.00016 0.00002 0.00021 -3.13512 D7 3.13860 -0.00002 0.00073 -0.00096 -0.00023 3.13837 D8 0.00247 -0.00003 0.00029 -0.00030 0.00001 0.00248 D9 -0.00264 0.00000 0.00037 -0.00038 -0.00002 -0.00266 D10 3.13377 -0.00003 -0.00052 0.00073 0.00020 3.13397 D11 -3.13901 0.00004 0.00092 -0.00101 -0.00010 -3.13911 D12 -0.00260 0.00000 0.00002 0.00009 0.00012 -0.00248 D13 -0.00160 -0.00001 -0.00094 0.00133 0.00040 -0.00120 D14 3.13228 0.00000 0.00090 -0.00079 0.00014 3.13242 D15 -3.13802 0.00003 -0.00005 0.00023 0.00018 -3.13785 D16 -0.00414 0.00004 0.00180 -0.00189 -0.00008 -0.00423 D17 0.00532 0.00002 0.00131 -0.00189 -0.00058 0.00474 D18 -3.11539 0.00010 0.00068 -0.00124 -0.00048 -3.11587 D19 -3.12856 0.00001 -0.00053 0.00024 -0.00032 -3.12888 D20 0.03392 0.00009 -0.00116 0.00088 -0.00022 0.03369 D21 -0.00492 -0.00002 -0.00114 0.00155 0.00039 -0.00453 D22 3.13122 -0.00001 -0.00070 0.00089 0.00016 3.13137 D23 3.11595 -0.00011 -0.00066 0.00087 0.00030 3.11625 D24 -0.03110 -0.00010 -0.00022 0.00021 0.00006 -0.03104 D25 1.54693 0.00012 0.01086 -0.00048 0.01039 1.55732 D26 -2.60548 0.00000 0.01008 0.00030 0.01038 -2.59510 D27 -0.57755 0.00011 0.01105 -0.00070 0.01030 -0.56725 D28 -1.57327 0.00021 0.01026 0.00020 0.01049 -1.56278 D29 0.55750 0.00009 0.00948 0.00098 0.01048 0.56798 D30 2.58544 0.00020 0.01045 -0.00002 0.01040 2.59584 D31 3.00784 -0.00003 0.00133 0.00079 0.00211 3.00995 D32 1.02970 -0.00002 0.00140 0.00059 0.00200 1.03170 D33 -1.27457 -0.00007 0.00435 -0.00023 0.00406 -1.27051 D34 0.88470 0.00012 0.00107 0.00127 0.00236 0.88706 D35 -1.09344 0.00013 0.00113 0.00107 0.00225 -1.09119 D36 2.88547 0.00008 0.00408 0.00026 0.00431 2.88978 D37 -1.14910 0.00004 0.00193 0.00031 0.00225 -1.14685 D38 -3.12723 0.00004 0.00199 0.00011 0.00214 -3.12510 D39 0.85168 -0.00000 0.00494 -0.00071 0.00420 0.85587 D40 -0.37707 0.00003 0.00480 -0.00033 0.00456 -0.37251 D41 2.85213 0.00006 0.00201 0.00179 0.00388 2.85601 D42 1.69697 0.00006 0.00688 -0.00088 0.00594 1.70291 D43 -1.35702 0.00010 0.00408 0.00124 0.00526 -1.35176 D44 -2.67080 -0.00000 0.00789 -0.00154 0.00632 -2.66448 D45 0.55839 0.00004 0.00509 0.00058 0.00564 0.56403 Item Value Threshold Converged? Maximum Force 0.000489 0.000450 NO RMS Force 0.000109 0.000300 YES Maximum Displacement 0.023829 0.001800 NO RMS Displacement 0.008049 0.001200 NO Predicted change in Energy=-8.647679D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.296620 -0.745627 0.318922 2 6 0 0.114708 0.061499 1.437507 3 6 0 1.077554 1.012580 1.757778 4 6 0 2.213888 1.151853 0.966676 5 6 0 2.412584 0.345775 -0.156565 6 6 0 1.434347 -0.602153 -0.467901 7 1 0 1.563055 -1.232896 -1.341550 8 6 0 3.660978 0.469185 -1.002129 9 6 0 4.809229 -0.439834 -0.514760 10 1 0 5.635879 -0.401181 -1.253523 11 1 0 4.502638 -1.491361 -0.524674 12 1 0 3.412026 0.224579 -2.038905 13 1 0 2.953139 1.903292 1.222495 14 1 0 0.942836 1.651605 2.622829 15 1 0 -0.771734 -0.046688 2.051074 16 1 0 -0.450260 -1.485857 0.056094 17 1 0 3.999972 1.508996 -0.997886 18 5 0 5.561089 -0.063371 0.790707 19 1 0 5.550656 1.053756 1.213384 20 1 0 6.238646 -0.872370 1.348100 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391322 0.000000 3 C 2.402385 1.390755 0.000000 4 C 2.774154 2.411868 1.391580 0.000000 5 C 2.427869 2.811069 2.427271 1.396751 0.000000 6 C 1.390718 2.410905 2.772781 2.396296 1.397299 7 H 2.144401 3.390624 3.857941 3.382088 2.148974 8 C 3.813116 4.323663 3.819221 2.536986 1.512844 9 C 4.599149 5.108934 4.604274 3.385840 2.547429 10 H 5.576640 6.159468 5.643136 4.364771 3.485813 11 H 4.354119 5.051282 4.817728 3.801194 2.806937 12 H 4.025717 4.794199 4.526092 3.365841 2.134660 13 H 3.858797 3.390446 2.144229 1.084711 2.149388 14 H 3.387079 2.149237 1.083888 2.146664 3.404465 15 H 2.151801 1.083488 2.151263 3.395048 3.894557 16 H 1.083904 2.149838 3.387053 3.858025 3.405286 17 H 4.531238 4.808499 4.047300 2.679020 2.140258 18 B 5.329417 5.486074 4.711156 3.565318 3.313278 19 H 5.625187 5.530310 4.506296 3.347314 3.496497 20 H 6.031827 6.195378 5.509786 4.521243 4.287965 6 7 8 9 10 6 C 0.000000 7 H 1.085202 0.000000 8 C 2.528053 2.722787 0.000000 9 C 3.379109 3.442408 1.543478 0.000000 10 H 4.279073 4.157811 2.172779 1.109331 0.000000 11 H 3.195046 3.061900 2.186343 1.095356 1.733190 12 H 2.657584 2.455449 1.093944 2.171782 2.440066 13 H 3.382518 4.282796 2.739827 3.457364 4.317216 14 H 3.856633 4.941793 4.682599 5.400701 6.423759 15 H 3.394196 4.285817 5.407135 6.155096 7.218277 16 H 2.146450 2.463907 4.673790 5.392798 6.319234 17 H 3.364560 3.684378 1.093683 2.164774 2.527909 18 B 4.347917 4.679592 2.666139 1.552824 2.073303 19 H 4.744761 5.259032 2.970034 2.401459 2.865263 20 H 5.143167 5.406047 3.737341 2.387586 2.711787 11 12 13 14 15 11 H 0.000000 12 H 2.535109 0.000000 13 H 4.120341 3.696672 0.000000 14 H 5.697121 5.464893 2.462844 0.000000 15 H 6.044878 5.857077 4.285282 2.480091 0.000000 16 H 4.986835 4.715068 4.942666 4.286317 2.480826 17 H 3.078757 1.754745 2.486246 4.740885 5.872434 18 B 2.211267 3.564841 3.294785 5.256051 6.457046 19 H 3.255274 3.979780 2.732926 4.855508 6.471886 20 H 2.627576 4.545863 4.302863 6.003414 7.093754 16 17 18 19 20 16 H 0.000000 17 H 5.466679 0.000000 18 B 6.220888 2.847541 0.000000 19 H 6.618153 2.738901 1.194461 0.000000 20 H 6.840110 4.023209 1.193419 2.049741 0.000000 Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.066562 -0.990295 -0.437512 2 6 0 2.556439 0.309746 -0.362063 3 6 0 1.735108 1.322479 0.121658 4 6 0 0.433816 1.036303 0.523202 5 6 0 -0.073449 -0.262961 0.448991 6 6 0 0.765157 -1.270388 -0.035032 7 1 0 0.395431 -2.289045 -0.092510 8 6 0 -1.497548 -0.575379 0.852765 9 6 0 -2.497476 -0.436520 -0.314790 10 1 0 -3.488724 -0.809480 0.015277 11 1 0 -2.229325 -1.108292 -1.137360 12 1 0 -1.537084 -1.592791 1.252794 13 1 0 -0.193661 1.833693 0.906658 14 1 0 2.108553 2.337604 0.191478 15 1 0 3.570633 0.530421 -0.672967 16 1 0 2.699810 -1.788681 -0.806872 17 1 0 -1.798716 0.092773 1.664561 18 5 0 -2.868776 0.984432 -0.819067 19 1 0 -2.720694 1.947220 -0.127801 20 1 0 -3.394000 1.126509 -1.881236 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3815885 1.0694322 0.9265193 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 327 symmetry adapted cartesian basis functions of A symmetry. There are 309 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 393.8866551758 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+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= 2.37D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395864/Gau-62911.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999997 0.002296 -0.000048 0.000975 Ang= 0.29 deg. 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) = -336.404673031 A.U. after 9 cycles NFock= 9 Conv=0.96D-08 -V/T= 2.0047 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000056983 -0.000071752 0.000200778 2 6 -0.000025273 -0.000118754 -0.000026627 3 6 0.000111520 -0.000160643 0.000005241 4 6 0.000191141 0.000580175 0.000215329 5 6 -0.000311820 -0.000450914 -0.000484935 6 6 0.000220918 -0.000032809 0.000077986 7 1 0.000009213 0.000057868 -0.000046429 8 6 0.000104336 0.000437899 0.000024398 9 6 -0.000391457 -0.000098229 0.000222338 10 1 0.000187162 -0.000005425 0.000022643 11 1 -0.000026810 -0.000034922 -0.000052508 12 1 -0.000073137 -0.000000196 0.000081333 13 1 -0.000046292 -0.000112742 -0.000138750 14 1 -0.000014986 0.000042750 -0.000033267 15 1 -0.000036569 0.000017697 -0.000033493 16 1 -0.000023527 0.000022480 -0.000007783 17 1 0.000099214 -0.000063827 -0.000002348 18 5 0.000026819 0.000059010 0.000024690 19 1 0.000017447 -0.000085792 0.000051376 20 1 0.000039085 0.000018126 -0.000099971 ------------------------------------------------------------------- Cartesian Forces: Max 0.000580175 RMS 0.000166785 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000427206 RMS 0.000105932 Search for a local minimum. Step number 27 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 21 22 23 25 26 27 DE= -8.85D-06 DEPred=-8.65D-06 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 3.01D-02 DXNew= 1.1427D+00 9.0426D-02 Trust test= 1.02D+00 RLast= 3.01D-02 DXMaxT set to 6.79D-01 ITU= 1 1 1 -1 0 1 1 -1 1 0 1 -1 1 1 1 1 1 1 1 0 ITU= 1 -1 1 -1 1 1 0 Eigenvalues --- 0.00094 0.00177 0.00382 0.01408 0.01940 Eigenvalues --- 0.02111 0.02196 0.02207 0.02213 0.02246 Eigenvalues --- 0.02265 0.02335 0.02614 0.03240 0.04385 Eigenvalues --- 0.05145 0.05351 0.09144 0.09432 0.12113 Eigenvalues --- 0.13424 0.13964 0.15822 0.15860 0.15979 Eigenvalues --- 0.16008 0.16019 0.16089 0.17000 0.20550 Eigenvalues --- 0.22014 0.22126 0.22901 0.23894 0.25144 Eigenvalues --- 0.25328 0.27023 0.28480 0.31829 0.33721 Eigenvalues --- 0.34334 0.34561 0.34721 0.35366 0.35527 Eigenvalues --- 0.35535 0.35584 0.36169 0.42493 0.43077 Eigenvalues --- 0.44314 0.46845 0.47046 0.47299 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 27 26 25 24 23 22 21 20 19 18 RFO step: Lambda=-9.32211152D-05. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. RFO-DIIS uses 7 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 3.00000 -1.97409 0.17276 -0.14706 0.01047 RFO-DIIS coefs: -0.04741 -0.01466 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.12328083 RMS(Int)= 0.00371423 Iteration 2 RMS(Cart)= 0.00583498 RMS(Int)= 0.00001328 Iteration 3 RMS(Cart)= 0.00000815 RMS(Int)= 0.00001227 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001227 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62922 -0.00005 0.00078 0.00021 0.00098 2.63020 R2 2.62808 0.00013 -0.00069 -0.00014 -0.00084 2.62724 R3 2.04828 0.00000 0.00000 0.00002 0.00002 2.04830 R4 2.62815 0.00012 -0.00068 -0.00001 -0.00070 2.62744 R5 2.04750 0.00001 0.00001 0.00004 0.00005 2.04754 R6 2.62971 -0.00001 0.00074 0.00032 0.00106 2.63076 R7 2.04825 0.00000 0.00005 -0.00004 0.00001 2.04826 R8 2.63948 0.00016 -0.00037 -0.00003 -0.00039 2.63908 R9 2.04981 -0.00014 -0.00066 -0.00021 -0.00088 2.04893 R10 2.64051 -0.00014 0.00065 0.00012 0.00078 2.64129 R11 2.85886 -0.00015 -0.00073 -0.00090 -0.00163 2.85723 R12 2.05074 0.00000 0.00014 0.00014 0.00028 2.05101 R13 2.91675 0.00003 0.00067 0.00001 0.00068 2.91743 R14 2.06725 -0.00006 0.00028 0.00032 0.00060 2.06786 R15 2.06676 -0.00003 -0.00073 -0.00048 -0.00120 2.06556 R16 2.09633 0.00012 -0.00035 -0.00030 -0.00065 2.09568 R17 2.06992 0.00004 0.00046 0.00039 0.00085 2.07077 R18 2.93441 0.00002 0.00055 0.00065 0.00120 2.93561 R19 2.25720 -0.00006 -0.00030 -0.00051 -0.00081 2.25640 R20 2.25523 -0.00004 -0.00011 0.00004 -0.00007 2.25517 A1 2.09668 -0.00002 -0.00004 -0.00003 -0.00008 2.09660 A2 2.09559 -0.00000 -0.00026 -0.00010 -0.00037 2.09522 A3 2.09091 0.00002 0.00030 0.00013 0.00043 2.09134 A4 2.08443 0.00002 0.00022 0.00023 0.00044 2.08486 A5 2.09940 -0.00003 -0.00036 -0.00029 -0.00065 2.09874 A6 2.09935 0.00001 0.00014 0.00006 0.00020 2.09955 A7 2.09770 0.00005 0.00010 -0.00003 0.00008 2.09778 A8 2.09546 -0.00001 0.00010 0.00004 0.00013 2.09560 A9 2.09001 -0.00004 -0.00020 -0.00002 -0.00022 2.08980 A10 2.11247 -0.00016 -0.00056 -0.00045 -0.00100 2.11147 A11 2.08492 0.00020 0.00186 0.00091 0.00276 2.08768 A12 2.08576 -0.00004 -0.00128 -0.00044 -0.00174 2.08402 A13 2.06134 0.00015 0.00062 0.00061 0.00121 2.06255 A14 2.11740 -0.00038 -0.00044 -0.00145 -0.00194 2.11546 A15 2.10426 0.00024 -0.00023 0.00076 0.00047 2.10473 A16 2.11374 -0.00004 -0.00034 -0.00033 -0.00065 2.11309 A17 2.08580 0.00006 0.00022 0.00016 0.00037 2.08618 A18 2.08363 -0.00002 0.00012 0.00016 0.00027 2.08389 A19 1.97074 -0.00043 -0.00210 -0.00404 -0.00615 1.96459 A20 1.90041 0.00008 0.00113 0.00156 0.00266 1.90308 A21 1.90833 0.00020 0.00092 0.00086 0.00177 1.91010 A22 1.91439 0.00008 -0.00100 0.00033 -0.00067 1.91372 A23 1.90511 0.00013 0.00036 0.00077 0.00113 1.90624 A24 1.86168 -0.00004 0.00090 0.00078 0.00167 1.86336 A25 1.90029 0.00002 0.00210 0.00239 0.00447 1.90476 A26 1.93295 -0.00011 -0.00014 -0.00001 -0.00018 1.93277 A27 2.07474 0.00029 -0.00021 -0.00248 -0.00272 2.07203 A28 1.80904 0.00003 -0.00209 -0.00113 -0.00320 1.80584 A29 1.76259 -0.00018 0.00408 0.00432 0.00839 1.77098 A30 1.95613 -0.00007 -0.00328 -0.00223 -0.00552 1.95061 A31 2.11766 0.00015 0.00256 0.00250 0.00506 2.12272 A32 2.09810 -0.00013 -0.00223 -0.00234 -0.00458 2.09353 A33 2.06426 -0.00002 -0.00029 0.00006 -0.00023 2.06403 D1 0.00286 -0.00000 -0.00020 0.00028 0.00008 0.00295 D2 3.13931 -0.00004 -0.00114 -0.00113 -0.00226 3.13705 D3 -3.13472 0.00003 0.00145 0.00160 0.00304 -3.13168 D4 0.00173 -0.00001 0.00051 0.00018 0.00069 0.00242 D5 0.00078 0.00002 0.00014 0.00057 0.00070 0.00149 D6 -3.13512 0.00001 0.00159 0.00130 0.00288 -3.13224 D7 3.13837 -0.00001 -0.00150 -0.00074 -0.00225 3.13613 D8 0.00248 -0.00002 -0.00006 -0.00001 -0.00007 0.00240 D9 -0.00266 0.00000 0.00020 -0.00044 -0.00024 -0.00290 D10 3.13397 -0.00003 -0.00052 -0.00114 -0.00166 3.13231 D11 -3.13911 0.00004 0.00114 0.00097 0.00211 -3.13700 D12 -0.00248 0.00000 0.00042 0.00027 0.00069 -0.00179 D13 -0.00120 -0.00002 -0.00013 -0.00025 -0.00038 -0.00159 D14 3.13242 0.00000 0.00161 0.00232 0.00393 3.13635 D15 -3.13785 0.00002 0.00058 0.00045 0.00103 -3.13682 D16 -0.00423 0.00004 0.00233 0.00301 0.00534 0.00112 D17 0.00474 0.00003 0.00007 0.00107 0.00114 0.00588 D18 -3.11587 0.00011 0.00640 0.00558 0.01196 -3.10392 D19 -3.12888 0.00001 -0.00169 -0.00150 -0.00318 -3.13206 D20 0.03369 0.00009 0.00463 0.00301 0.00764 0.04133 D21 -0.00453 -0.00003 -0.00008 -0.00123 -0.00130 -0.00583 D22 3.13137 -0.00002 -0.00152 -0.00196 -0.00347 3.12790 D23 3.11625 -0.00012 -0.00631 -0.00574 -0.01208 3.10416 D24 -0.03104 -0.00011 -0.00776 -0.00646 -0.01425 -0.04529 D25 1.55732 0.00012 0.10107 0.06407 0.16516 1.72248 D26 -2.59510 -0.00001 0.09919 0.06291 0.16210 -2.43300 D27 -0.56725 0.00011 0.10138 0.06519 0.16659 -0.40066 D28 -1.56278 0.00020 0.10754 0.06870 0.17623 -1.38655 D29 0.56798 0.00008 0.10565 0.06754 0.17317 0.74115 D30 2.59584 0.00019 0.10784 0.06982 0.17766 2.77350 D31 3.00995 -0.00003 0.00891 0.00829 0.01720 3.02715 D32 1.03170 -0.00001 0.01031 0.00831 0.01862 1.05033 D33 -1.27051 -0.00007 0.01567 0.01420 0.02987 -1.24064 D34 0.88706 0.00010 0.00964 0.00881 0.01843 0.90549 D35 -1.09119 0.00012 0.01104 0.00882 0.01985 -1.07134 D36 2.88978 0.00006 0.01640 0.01471 0.03111 2.92089 D37 -1.14685 0.00003 0.00892 0.00723 0.01614 -1.13070 D38 -3.12510 0.00004 0.01032 0.00725 0.01756 -3.10753 D39 0.85587 -0.00001 0.01568 0.01313 0.02882 0.88469 D40 -0.37251 0.00002 0.02217 0.01672 0.03889 -0.33362 D41 2.85601 0.00006 0.02164 0.01373 0.03538 2.89139 D42 1.70291 0.00006 0.02767 0.02160 0.04929 1.75220 D43 -1.35176 0.00010 0.02715 0.01862 0.04578 -1.30598 D44 -2.66448 -0.00002 0.02620 0.02171 0.04788 -2.61660 D45 0.56403 0.00002 0.02567 0.01872 0.04437 0.60841 Item Value Threshold Converged? Maximum Force 0.000427 0.000450 YES RMS Force 0.000106 0.000300 YES Maximum Displacement 0.361663 0.001800 NO RMS Displacement 0.123647 0.001200 NO Predicted change in Energy=-4.107548D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.382878 -0.808451 0.387182 2 6 0 0.136349 0.056910 1.449065 3 6 0 1.027490 1.092175 1.708408 4 6 0 2.158314 1.258189 0.913597 5 6 0 2.421241 0.394388 -0.151791 6 6 0 1.513688 -0.638364 -0.403516 7 1 0 1.691886 -1.313473 -1.234452 8 6 0 3.672254 0.540339 -0.988304 9 6 0 4.787018 -0.439288 -0.562776 10 1 0 5.627779 -0.368029 -1.282427 11 1 0 4.451118 -1.477345 -0.664727 12 1 0 3.419522 0.375690 -2.040173 13 1 0 2.844441 2.071648 1.121214 14 1 0 0.840746 1.777104 2.527445 15 1 0 -0.746518 -0.071255 2.063981 16 1 0 -0.310243 -1.613176 0.170685 17 1 0 4.044610 1.565035 -0.910220 18 5 0 5.515599 -0.199741 0.788155 19 1 0 5.490739 0.862372 1.333143 20 1 0 6.188944 -1.062943 1.263183 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391842 0.000000 3 C 2.402820 1.390383 0.000000 4 C 2.774940 2.412082 1.392138 0.000000 5 C 2.427393 2.810224 2.426889 1.396543 0.000000 6 C 1.390275 2.410918 2.773333 2.397341 1.397711 7 H 2.144352 3.391004 3.858625 3.383063 2.149628 8 C 3.811980 4.321701 3.817271 2.534669 1.511982 9 C 4.520526 5.091408 4.651635 3.459940 2.541816 10 H 5.521826 6.147962 5.678024 4.416366 3.484467 11 H 4.254939 5.043737 4.894429 3.902717 2.808361 12 H 4.063921 4.801628 4.504113 3.330797 2.136096 13 H 3.859154 3.391227 2.146037 1.084246 2.147752 14 H 3.387546 2.148987 1.083892 2.147037 3.404140 15 H 2.151894 1.083514 2.151071 3.395417 3.893734 16 H 1.083914 2.150090 3.387189 3.858812 3.405189 17 H 4.552468 4.807824 4.022912 2.641699 2.140317 18 B 5.184220 5.425772 4.760151 3.662329 3.288091 19 H 5.456807 5.415875 4.484889 3.381973 3.441781 20 H 5.877291 6.158127 5.611004 4.664315 4.280368 6 7 8 9 10 6 C 0.000000 7 H 1.085348 0.000000 8 C 2.527989 2.723796 0.000000 9 C 3.283243 3.285603 1.543839 0.000000 10 H 4.215604 4.048138 2.176171 1.108989 0.000000 11 H 3.066042 2.822198 2.186865 1.095804 1.731089 12 H 2.709088 2.546995 1.094263 2.171850 2.450244 13 H 3.382287 4.282124 2.735004 3.593636 4.413217 14 H 3.857184 4.942466 4.680547 5.480413 6.483241 15 H 3.393919 4.285858 5.405186 6.136393 7.205428 16 H 2.146320 2.464296 4.673454 5.281861 6.238753 17 H 3.393712 3.731788 1.093045 2.165455 2.526202 18 B 4.198543 4.466779 2.664853 1.553457 2.080436 19 H 4.591855 5.075247 2.966430 2.405006 2.893765 20 H 4.981583 5.150192 3.738105 2.385051 2.697766 11 12 13 14 15 11 H 0.000000 12 H 2.527802 0.000000 13 H 4.285597 3.633367 0.000000 14 H 5.815168 5.429290 2.465570 0.000000 15 H 6.036419 5.865129 4.286704 2.480048 0.000000 16 H 4.836003 4.770182 4.943022 4.286385 2.480409 17 H 3.079219 1.755583 2.413252 4.703962 5.871816 18 B 2.208225 3.567085 3.522104 5.365380 6.392054 19 H 3.247549 3.988241 2.917217 4.887282 6.348950 20 H 2.628422 4.544395 4.586013 6.186069 7.051621 16 17 18 19 20 16 H 0.000000 17 H 5.498557 0.000000 18 B 6.026567 2.857047 0.000000 19 H 6.413349 2.760019 1.194033 0.000000 20 H 6.613301 4.028414 1.193383 2.049201 0.000000 Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.970446 -1.070588 -0.440142 2 6 0 2.548562 0.195191 -0.411728 3 6 0 1.815368 1.270872 0.076640 4 6 0 0.512653 1.082158 0.529816 5 6 0 -0.082093 -0.181113 0.502279 6 6 0 0.669101 -1.253701 0.013549 7 1 0 0.230889 -2.246481 -0.004867 8 6 0 -1.512666 -0.383372 0.947972 9 6 0 -2.500629 -0.435402 -0.237212 10 1 0 -3.508354 -0.702397 0.141021 11 1 0 -2.253875 -1.262736 -0.912057 12 1 0 -1.579355 -1.311607 1.523599 13 1 0 -0.048872 1.926682 0.913298 14 1 0 2.258780 2.259307 0.111339 15 1 0 3.564084 0.339406 -0.760898 16 1 0 2.536504 -1.917597 -0.810307 17 1 0 -1.801735 0.427048 1.622068 18 5 0 -2.800402 0.874206 -1.017142 19 1 0 -2.573898 1.948378 -0.547499 20 1 0 -3.346606 0.824694 -2.077035 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3267406 1.0674768 0.9483783 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 327 symmetry adapted cartesian basis functions of A symmetry. There are 309 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 394.2106362333 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+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= 2.42D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395864/Gau-62911.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.998785 0.047049 -0.001026 0.014627 Ang= 5.65 deg. 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) = -336.404692161 A.U. after 11 cycles NFock= 11 Conv=0.85D-08 -V/T= 2.0047 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000030792 0.000140806 -0.000167149 2 6 -0.000019950 0.000062124 -0.000012178 3 6 -0.000078216 0.000171539 -0.000104906 4 6 -0.000231795 -0.000390909 -0.000087657 5 6 0.000228467 0.000119237 0.000596792 6 6 -0.000154588 0.000122214 -0.000137462 7 1 -0.000018627 -0.000073807 0.000102534 8 6 0.000112477 -0.000492520 -0.000109544 9 6 -0.000027561 0.000185843 -0.000054163 10 1 -0.000010661 -0.000014528 0.000012539 11 1 0.000131432 0.000052239 0.000046582 12 1 0.000041194 0.000076557 -0.000134502 13 1 0.000071379 0.000065874 0.000085290 14 1 0.000010194 -0.000043560 0.000049015 15 1 0.000046211 -0.000025757 0.000048284 16 1 0.000032980 -0.000030674 0.000020427 17 1 -0.000096181 0.000091855 -0.000024276 18 5 0.000070057 -0.000006500 -0.000123272 19 1 -0.000080735 0.000057654 -0.000028722 20 1 0.000004715 -0.000067686 0.000022367 ------------------------------------------------------------------- Cartesian Forces: Max 0.000596792 RMS 0.000144173 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000546295 RMS 0.000105739 Search for a local minimum. Step number 28 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 23 25 26 27 28 DE= -1.91D-05 DEPred=-4.11D-05 R= 4.66D-01 Trust test= 4.66D-01 RLast= 4.37D-01 DXMaxT set to 6.79D-01 ITU= 0 1 1 1 -1 0 1 1 -1 1 0 1 -1 1 1 1 1 1 1 1 ITU= 0 1 -1 1 -1 1 1 0 Eigenvalues --- 0.00099 0.00233 0.00354 0.01370 0.01931 Eigenvalues --- 0.02108 0.02196 0.02209 0.02221 0.02242 Eigenvalues --- 0.02266 0.02389 0.02694 0.03234 0.04463 Eigenvalues --- 0.05105 0.05344 0.09122 0.09452 0.12009 Eigenvalues --- 0.13215 0.13717 0.15850 0.15858 0.15994 Eigenvalues --- 0.16007 0.16036 0.16088 0.17064 0.20879 Eigenvalues --- 0.22012 0.22215 0.22793 0.23974 0.25159 Eigenvalues --- 0.25335 0.26967 0.28508 0.31863 0.33693 Eigenvalues --- 0.34341 0.34557 0.34723 0.35365 0.35527 Eigenvalues --- 0.35535 0.35584 0.36114 0.42465 0.42977 Eigenvalues --- 0.44201 0.46839 0.47047 0.47269 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 28 27 26 25 24 23 22 21 20 19 RFO step: Lambda=-5.42664564D-05. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. RFO-DIIS uses 6 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.18506 2.77842 -2.00000 0.08915 -0.07368 RFO-DIIS coefs: 0.02105 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.02933779 RMS(Int)= 0.00019890 Iteration 2 RMS(Cart)= 0.00032316 RMS(Int)= 0.00000391 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000391 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63020 -0.00000 -0.00033 0.00024 -0.00009 2.63011 R2 2.62724 -0.00006 0.00028 -0.00025 0.00002 2.62726 R3 2.04830 -0.00000 -0.00002 0.00001 -0.00001 2.04829 R4 2.62744 -0.00009 0.00016 -0.00019 -0.00003 2.62741 R5 2.04754 -0.00001 -0.00003 0.00002 -0.00001 2.04753 R6 2.63076 -0.00004 -0.00050 0.00036 -0.00014 2.63062 R7 2.04826 0.00001 0.00001 0.00000 0.00002 2.04827 R8 2.63908 -0.00008 0.00007 -0.00019 -0.00011 2.63897 R9 2.04893 0.00011 0.00043 -0.00026 0.00017 2.04910 R10 2.64129 0.00007 -0.00024 0.00029 0.00005 2.64134 R11 2.85723 0.00033 0.00095 -0.00016 0.00078 2.85802 R12 2.05101 -0.00004 -0.00014 0.00003 -0.00011 2.05091 R13 2.91743 -0.00010 -0.00048 0.00002 -0.00046 2.91697 R14 2.06786 0.00011 -0.00029 0.00025 -0.00005 2.06781 R15 2.06556 0.00005 0.00058 -0.00020 0.00037 2.06593 R16 2.09568 -0.00002 0.00033 -0.00012 0.00021 2.09590 R17 2.07077 -0.00009 -0.00039 0.00024 -0.00015 2.07062 R18 2.93561 -0.00012 -0.00051 0.00001 -0.00050 2.93511 R19 2.25640 0.00004 0.00042 -0.00022 0.00021 2.25660 R20 2.25517 0.00006 -0.00008 0.00015 0.00007 2.25524 A1 2.09660 0.00004 0.00007 -0.00004 0.00003 2.09664 A2 2.09522 -0.00001 0.00012 -0.00010 0.00002 2.09524 A3 2.09134 -0.00003 -0.00018 0.00014 -0.00004 2.09130 A4 2.08486 -0.00004 -0.00022 0.00006 -0.00017 2.08469 A5 2.09874 0.00004 0.00032 -0.00018 0.00014 2.09888 A6 2.09955 -0.00000 -0.00008 0.00012 0.00004 2.09959 A7 2.09778 -0.00004 -0.00009 0.00012 0.00002 2.09780 A8 2.09560 -0.00001 0.00006 -0.00005 0.00000 2.09560 A9 2.08980 0.00004 0.00004 -0.00006 -0.00002 2.08977 A10 2.11147 0.00015 0.00064 -0.00033 0.00032 2.11180 A11 2.08768 -0.00012 -0.00167 0.00105 -0.00063 2.08705 A12 2.08402 -0.00003 0.00102 -0.00071 0.00030 2.08432 A13 2.06255 -0.00015 -0.00070 0.00029 -0.00042 2.06212 A14 2.11546 0.00019 0.00103 -0.00021 0.00080 2.11627 A15 2.10473 -0.00004 -0.00015 -0.00005 -0.00022 2.10451 A16 2.11309 0.00003 0.00032 -0.00011 0.00022 2.11331 A17 2.08618 -0.00009 -0.00010 -0.00008 -0.00018 2.08599 A18 2.08389 0.00006 -0.00021 0.00019 -0.00003 2.08386 A19 1.96459 0.00055 0.00324 -0.00044 0.00280 1.96739 A20 1.90308 -0.00012 -0.00169 0.00082 -0.00088 1.90220 A21 1.91010 -0.00025 -0.00077 -0.00013 -0.00090 1.90920 A22 1.91372 -0.00007 0.00045 -0.00017 0.00028 1.91401 A23 1.90624 -0.00015 -0.00057 0.00004 -0.00052 1.90572 A24 1.86336 0.00002 -0.00088 -0.00011 -0.00098 1.86237 A25 1.90476 0.00001 -0.00183 0.00097 -0.00087 1.90389 A26 1.93277 0.00014 0.00007 0.00056 0.00063 1.93339 A27 2.07203 -0.00010 0.00175 0.00000 0.00175 2.07377 A28 1.80584 -0.00004 0.00132 -0.00156 -0.00023 1.80561 A29 1.77098 0.00002 -0.00416 0.00178 -0.00239 1.76859 A30 1.95061 -0.00003 0.00223 -0.00176 0.00047 1.95108 A31 2.12272 -0.00011 -0.00261 0.00192 -0.00069 2.12203 A32 2.09353 0.00003 0.00231 -0.00191 0.00041 2.09393 A33 2.06403 0.00008 0.00011 0.00014 0.00025 2.06428 D1 0.00295 0.00002 -0.00027 0.00049 0.00023 0.00317 D2 3.13705 0.00006 0.00118 -0.00002 0.00117 3.13822 D3 -3.13168 -0.00003 -0.00160 0.00053 -0.00107 -3.13275 D4 0.00242 0.00001 -0.00016 0.00002 -0.00013 0.00229 D5 0.00149 -0.00002 -0.00052 0.00027 -0.00025 0.00124 D6 -3.13224 -0.00002 -0.00136 0.00048 -0.00088 -3.13312 D7 3.13613 0.00003 0.00081 0.00023 0.00105 3.13717 D8 0.00240 0.00003 -0.00002 0.00044 0.00042 0.00282 D9 -0.00290 -0.00001 0.00023 -0.00032 -0.00009 -0.00299 D10 3.13231 0.00003 0.00118 -0.00054 0.00064 3.13295 D11 -3.13700 -0.00005 -0.00122 0.00019 -0.00103 -3.13803 D12 -0.00179 -0.00001 -0.00027 -0.00003 -0.00030 -0.00209 D13 -0.00159 0.00001 0.00060 -0.00063 -0.00003 -0.00162 D14 3.13635 -0.00001 -0.00241 0.00094 -0.00148 3.13487 D15 -3.13682 -0.00003 -0.00035 -0.00041 -0.00076 -3.13757 D16 0.00112 -0.00005 -0.00336 0.00116 -0.00220 -0.00109 D17 0.00588 -0.00002 -0.00136 0.00137 0.00001 0.00589 D18 -3.10392 -0.00017 -0.00645 0.00028 -0.00618 -3.11009 D19 -3.13206 0.00000 0.00165 -0.00020 0.00146 -3.13060 D20 0.04133 -0.00015 -0.00344 -0.00128 -0.00473 0.03660 D21 -0.00583 0.00002 0.00132 -0.00119 0.00013 -0.00570 D22 3.12790 0.00002 0.00216 -0.00140 0.00076 3.12866 D23 3.10416 0.00018 0.00642 -0.00012 0.00630 3.11046 D24 -0.04529 0.00017 0.00726 -0.00033 0.00692 -0.03836 D25 1.72248 -0.00008 -0.07499 0.03784 -0.03716 1.68532 D26 -2.43300 0.00011 -0.07346 0.03791 -0.03555 -2.46855 D27 -0.40066 -0.00008 -0.07591 0.03817 -0.03773 -0.43839 D28 -1.38655 -0.00023 -0.08021 0.03672 -0.04349 -1.43004 D29 0.74115 -0.00005 -0.07867 0.03679 -0.04188 0.69927 D30 2.77350 -0.00023 -0.08112 0.03706 -0.04406 2.72944 D31 3.02715 0.00009 -0.00922 0.00450 -0.00472 3.02243 D32 1.05033 0.00005 -0.00982 0.00552 -0.00429 1.04603 D33 -1.24064 0.00005 -0.01498 0.00758 -0.00739 -1.24803 D34 0.90549 -0.00008 -0.00956 0.00387 -0.00570 0.89980 D35 -1.07134 -0.00011 -0.01016 0.00489 -0.00527 -1.07660 D36 2.92089 -0.00011 -0.01532 0.00695 -0.00837 2.91252 D37 -1.13070 0.00003 -0.00844 0.00407 -0.00437 -1.13508 D38 -3.10753 -0.00001 -0.00903 0.00509 -0.00394 -3.11148 D39 0.88469 -0.00001 -0.01420 0.00715 -0.00704 0.87765 D40 -0.33362 0.00006 -0.01492 0.01410 -0.00082 -0.33444 D41 2.89139 0.00002 -0.01237 0.01188 -0.00049 2.89090 D42 1.75220 0.00003 -0.01940 0.01665 -0.00275 1.74945 D43 -1.30598 -0.00001 -0.01685 0.01443 -0.00242 -1.30839 D44 -2.61660 -0.00002 -0.01916 0.01513 -0.00403 -2.62064 D45 0.60841 -0.00006 -0.01662 0.01292 -0.00370 0.60471 Item Value Threshold Converged? Maximum Force 0.000546 0.000450 NO RMS Force 0.000106 0.000300 YES Maximum Displacement 0.086793 0.001800 NO RMS Displacement 0.029334 0.001200 NO Predicted change in Energy=-2.311103D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.359860 -0.793534 0.370210 2 6 0 0.128107 0.059762 1.445047 3 6 0 1.037167 1.075230 1.719909 4 6 0 2.170890 1.233336 0.927745 5 6 0 2.419343 0.381408 -0.150522 6 6 0 1.493838 -0.631386 -0.417637 7 1 0 1.660731 -1.297415 -1.258119 8 6 0 3.669264 0.522525 -0.990240 9 6 0 4.793925 -0.439540 -0.551773 10 1 0 5.629900 -0.375008 -1.277781 11 1 0 4.466663 -1.482180 -0.631829 12 1 0 3.416177 0.339507 -2.038959 13 1 0 2.870056 2.032562 1.147276 14 1 0 0.862578 1.750538 2.549559 15 1 0 -0.756557 -0.062757 2.058520 16 1 0 -0.346575 -1.583329 0.142099 17 1 0 4.032885 1.551745 -0.929700 18 5 0 5.531475 -0.168028 0.787894 19 1 0 5.504227 0.905363 1.310453 20 1 0 6.213898 -1.017014 1.275519 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391796 0.000000 3 C 2.402646 1.390365 0.000000 4 C 2.774685 2.412020 1.392067 0.000000 5 C 2.427575 2.810526 2.426996 1.396485 0.000000 6 C 1.390288 2.410912 2.773119 2.397007 1.397734 7 H 2.144205 3.390866 3.858359 3.382746 2.149585 8 C 3.812478 4.322565 3.818158 2.535556 1.512397 9 C 4.542719 5.099652 4.644168 3.444967 2.544327 10 H 5.537540 6.154067 5.672965 4.406343 3.485765 11 H 4.283006 5.051145 4.881850 3.882895 2.810007 12 H 4.053264 4.798746 4.508887 3.339312 2.135797 13 H 3.858981 3.391002 2.145665 1.084338 2.147960 14 H 3.387416 2.148981 1.083900 2.146964 3.404183 15 H 2.151932 1.083508 2.151073 3.395358 3.894032 16 H 1.083910 2.150056 3.387057 3.858558 3.405307 17 H 4.547659 4.807570 4.027632 2.649247 2.140169 18 B 5.226023 5.447947 4.755329 3.643750 3.296646 19 H 5.498620 5.443880 4.489002 3.371226 3.453330 20 H 5.927839 6.182640 5.601206 4.640143 4.288102 6 7 8 9 10 6 C 0.000000 7 H 1.085292 0.000000 8 C 2.528214 2.723628 0.000000 9 C 3.308379 3.324422 1.543594 0.000000 10 H 4.232326 4.074988 2.175393 1.109101 0.000000 11 H 3.099584 2.880909 2.187040 1.095722 1.730955 12 H 2.695683 2.524048 1.094240 2.171825 2.447549 13 H 3.382240 4.282190 2.736407 3.563612 4.392497 14 H 3.856980 4.942214 4.681418 5.465362 6.472544 15 H 3.393960 4.285762 5.406051 6.145197 7.212159 16 H 2.146303 2.464068 4.673732 5.311727 6.260539 17 H 3.387481 3.721920 1.093242 2.165000 2.526656 18 B 4.239165 4.521543 2.665793 1.553193 2.078350 19 H 4.629375 5.120768 2.967632 2.404408 2.890345 20 H 5.029359 5.218168 3.738850 2.385120 2.696769 11 12 13 14 15 11 H 0.000000 12 H 2.530233 0.000000 13 H 4.250621 3.649216 0.000000 14 H 5.793196 5.437496 2.464934 0.000000 15 H 6.044399 5.861984 4.286380 2.480072 0.000000 16 H 4.876110 4.755272 4.942849 4.286324 2.480502 17 H 3.079219 1.755080 2.428412 4.711221 5.871526 18 B 2.208265 3.566956 3.472018 5.346303 6.415990 19 H 3.247978 3.987318 2.869854 4.877972 6.379207 20 H 2.628152 4.544574 4.527432 6.157851 7.078907 16 17 18 19 20 16 H 0.000000 17 H 5.491548 0.000000 18 B 6.080427 2.855437 0.000000 19 H 6.464559 2.756980 1.194144 0.000000 20 H 6.681702 4.027198 1.193422 2.049484 0.000000 Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.995181 -1.050662 -0.443195 2 6 0 2.552686 0.223861 -0.399862 3 6 0 1.797992 1.283669 0.090400 4 6 0 0.494624 1.070479 0.530439 5 6 0 -0.079803 -0.201679 0.487817 6 6 0 0.692941 -1.258061 -0.002677 7 1 0 0.270784 -2.257406 -0.033515 8 6 0 -1.508620 -0.432558 0.926591 9 6 0 -2.501922 -0.436732 -0.254940 10 1 0 -3.504861 -0.731684 0.115494 11 1 0 -2.251556 -1.227978 -0.970380 12 1 0 -1.567474 -1.385888 1.460500 13 1 0 -0.082818 1.903018 0.916741 14 1 0 2.224854 2.278923 0.136199 15 1 0 3.568450 0.387292 -0.739722 16 1 0 2.577558 -1.885422 -0.815853 17 1 0 -1.799859 0.344645 1.638148 18 5 0 -2.822517 0.905196 -0.968281 19 1 0 -2.607496 1.957688 -0.446740 20 1 0 -3.373471 0.900928 -2.026906 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3429545 1.0663081 0.9416438 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 327 symmetry adapted cartesian basis functions of A symmetry. There are 309 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 394.0562060661 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+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= 2.41D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395864/Gau-62911.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999917 -0.012413 -0.000068 -0.003588 Ang= -1.48 deg. 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) = -336.404714860 A.U. after 10 cycles NFock= 10 Conv=0.58D-08 -V/T= 2.0047 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000034266 0.000050526 0.000029093 2 6 -0.000022343 -0.000040852 -0.000046901 3 6 0.000046618 0.000101134 -0.000020639 4 6 -0.000102427 -0.000116371 0.000006035 5 6 0.000016757 -0.000009445 0.000073296 6 6 0.000041907 0.000075271 -0.000050740 7 1 -0.000011679 -0.000029945 0.000026596 8 6 0.000055869 -0.000147691 0.000011924 9 6 -0.000023118 0.000045798 -0.000020911 10 1 0.000008365 -0.000002733 -0.000002826 11 1 0.000037475 0.000007821 0.000018385 12 1 0.000010248 0.000014646 -0.000037526 13 1 0.000047683 0.000025052 0.000042675 14 1 -0.000006029 -0.000015719 0.000012246 15 1 0.000013289 0.000001173 0.000012983 16 1 0.000010346 -0.000008250 -0.000005223 17 1 -0.000043857 0.000024855 0.000003206 18 5 -0.000013612 0.000053760 -0.000038466 19 1 -0.000024435 0.000012202 -0.000013877 20 1 -0.000006791 -0.000041230 0.000000670 ------------------------------------------------------------------- Cartesian Forces: Max 0.000147691 RMS 0.000042929 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000100948 RMS 0.000030540 Search for a local minimum. Step number 29 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 22 23 25 26 27 28 29 DE= -2.27D-05 DEPred=-2.31D-05 R= 9.82D-01 TightC=F SS= 1.41D+00 RLast= 1.01D-01 DXNew= 1.1427D+00 3.0297D-01 Trust test= 9.82D-01 RLast= 1.01D-01 DXMaxT set to 6.79D-01 ITU= 1 0 1 1 1 -1 0 1 1 -1 1 0 1 -1 1 1 1 1 1 1 ITU= 1 0 1 -1 1 -1 1 1 0 Eigenvalues --- 0.00100 0.00235 0.00364 0.01574 0.01952 Eigenvalues --- 0.02104 0.02196 0.02209 0.02224 0.02251 Eigenvalues --- 0.02265 0.02379 0.02692 0.03255 0.04451 Eigenvalues --- 0.05102 0.05373 0.09176 0.09399 0.12035 Eigenvalues --- 0.13261 0.13761 0.15846 0.15894 0.15990 Eigenvalues --- 0.16008 0.16026 0.16106 0.17083 0.20779 Eigenvalues --- 0.22013 0.22259 0.22742 0.24060 0.25161 Eigenvalues --- 0.25345 0.26951 0.28464 0.32350 0.33707 Eigenvalues --- 0.34312 0.34553 0.34729 0.35367 0.35527 Eigenvalues --- 0.35535 0.35584 0.36121 0.42541 0.43038 Eigenvalues --- 0.44322 0.46847 0.47045 0.47280 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 29 28 27 26 25 24 23 22 21 20 RFO step: Lambda=-5.90418867D-06. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. RFO-DIIS uses 6 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 0.92211 -0.11831 0.44189 -0.29600 0.04562 RFO-DIIS coefs: 0.00469 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.02112722 RMS(Int)= 0.00010749 Iteration 2 RMS(Cart)= 0.00016908 RMS(Int)= 0.00000059 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000059 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63011 -0.00003 -0.00015 -0.00014 -0.00029 2.62982 R2 2.62726 0.00002 0.00012 0.00016 0.00028 2.62754 R3 2.04829 0.00000 -0.00000 0.00001 0.00000 2.04829 R4 2.62741 0.00002 0.00009 0.00017 0.00026 2.62767 R5 2.04753 -0.00000 -0.00001 0.00000 -0.00001 2.04752 R6 2.63062 -0.00005 -0.00016 -0.00013 -0.00029 2.63034 R7 2.04827 0.00000 0.00000 -0.00001 -0.00001 2.04827 R8 2.63897 0.00001 0.00008 0.00013 0.00020 2.63918 R9 2.04910 0.00006 0.00010 0.00009 0.00020 2.04930 R10 2.64134 -0.00004 -0.00014 -0.00018 -0.00032 2.64102 R11 2.85802 0.00004 0.00025 -0.00003 0.00022 2.85824 R12 2.05091 -0.00000 -0.00004 -0.00000 -0.00004 2.05086 R13 2.91697 -0.00008 -0.00011 -0.00022 -0.00033 2.91664 R14 2.06781 0.00003 -0.00009 -0.00001 -0.00010 2.06772 R15 2.06593 0.00001 0.00018 0.00002 0.00020 2.06613 R16 2.09590 0.00001 0.00010 0.00012 0.00022 2.09612 R17 2.07062 -0.00002 -0.00013 -0.00001 -0.00014 2.07047 R18 2.93511 -0.00006 -0.00023 -0.00009 -0.00031 2.93480 R19 2.25660 0.00001 0.00012 -0.00004 0.00008 2.25668 R20 2.25524 0.00003 0.00000 0.00004 0.00005 2.25529 A1 2.09664 0.00002 0.00002 0.00002 0.00004 2.09668 A2 2.09524 0.00001 0.00005 0.00005 0.00010 2.09534 A3 2.09130 -0.00002 -0.00007 -0.00007 -0.00014 2.09116 A4 2.08469 -0.00000 -0.00007 0.00001 -0.00006 2.08464 A5 2.09888 0.00001 0.00011 0.00003 0.00014 2.09902 A6 2.09959 -0.00001 -0.00004 -0.00004 -0.00008 2.09951 A7 2.09780 -0.00003 -0.00002 -0.00004 -0.00006 2.09774 A8 2.09560 -0.00000 -0.00002 -0.00004 -0.00007 2.09553 A9 2.08977 0.00003 0.00005 0.00008 0.00013 2.08990 A10 2.11180 0.00004 0.00017 0.00000 0.00017 2.11197 A11 2.08705 -0.00004 -0.00043 -0.00001 -0.00044 2.08661 A12 2.08432 -0.00001 0.00026 0.00001 0.00027 2.08460 A13 2.06212 -0.00002 -0.00019 0.00004 -0.00015 2.06197 A14 2.11627 0.00001 0.00043 -0.00044 -0.00002 2.11625 A15 2.10451 0.00001 -0.00020 0.00039 0.00019 2.10470 A16 2.11331 -0.00000 0.00010 -0.00004 0.00006 2.11337 A17 2.08599 -0.00003 -0.00004 -0.00006 -0.00010 2.08589 A18 2.08386 0.00003 -0.00006 0.00010 0.00005 2.08391 A19 1.96739 0.00010 0.00113 -0.00040 0.00073 1.96812 A20 1.90220 -0.00001 -0.00045 0.00004 -0.00041 1.90179 A21 1.90920 -0.00007 -0.00028 -0.00008 -0.00036 1.90884 A22 1.91401 -0.00000 -0.00001 0.00033 0.00032 1.91433 A23 1.90572 -0.00002 -0.00022 0.00011 -0.00011 1.90561 A24 1.86237 0.00000 -0.00025 0.00003 -0.00022 1.86215 A25 1.90389 0.00002 -0.00083 0.00033 -0.00050 1.90339 A26 1.93339 0.00006 -0.00005 0.00027 0.00022 1.93361 A27 2.07377 -0.00010 0.00063 -0.00034 0.00028 2.07406 A28 1.80561 -0.00002 0.00054 0.00000 0.00054 1.80615 A29 1.76859 0.00003 -0.00139 -0.00037 -0.00176 1.76684 A30 1.95108 0.00001 0.00088 0.00011 0.00100 1.95208 A31 2.12203 -0.00002 -0.00077 0.00005 -0.00073 2.12130 A32 2.09393 -0.00002 0.00071 -0.00023 0.00048 2.09442 A33 2.06428 0.00004 0.00001 0.00019 0.00020 2.06448 D1 0.00317 -0.00000 -0.00013 -0.00011 -0.00024 0.00293 D2 3.13822 0.00001 0.00033 -0.00013 0.00020 3.13841 D3 -3.13275 -0.00001 -0.00053 0.00000 -0.00052 -3.13328 D4 0.00229 0.00000 -0.00007 -0.00002 -0.00008 0.00221 D5 0.00124 -0.00001 -0.00015 0.00006 -0.00009 0.00115 D6 -3.13312 -0.00000 -0.00043 -0.00009 -0.00052 -3.13364 D7 3.13717 0.00000 0.00025 -0.00005 0.00020 3.13737 D8 0.00282 0.00000 -0.00003 -0.00021 -0.00024 0.00258 D9 -0.00299 0.00000 0.00016 0.00004 0.00020 -0.00278 D10 3.13295 0.00001 0.00037 0.00003 0.00041 3.13336 D11 -3.13803 -0.00001 -0.00030 0.00006 -0.00024 -3.13826 D12 -0.00209 0.00000 -0.00009 0.00005 -0.00003 -0.00212 D13 -0.00162 0.00001 0.00008 0.00008 0.00016 -0.00146 D14 3.13487 0.00001 -0.00052 0.00034 -0.00017 3.13470 D15 -3.13757 -0.00001 -0.00013 0.00009 -0.00004 -3.13761 D16 -0.00109 -0.00000 -0.00073 0.00035 -0.00038 -0.00146 D17 0.00589 -0.00001 -0.00035 -0.00013 -0.00048 0.00541 D18 -3.11009 -0.00004 -0.00174 0.00030 -0.00144 -3.11153 D19 -3.13060 -0.00002 0.00025 -0.00039 -0.00014 -3.13075 D20 0.03660 -0.00004 -0.00114 0.00004 -0.00111 0.03549 D21 -0.00570 0.00001 0.00038 0.00006 0.00044 -0.00526 D22 3.12866 0.00001 0.00066 0.00021 0.00088 3.12954 D23 3.11046 0.00004 0.00177 -0.00038 0.00140 3.11185 D24 -0.03836 0.00004 0.00206 -0.00023 0.00183 -0.03653 D25 1.68532 -0.00004 -0.02850 -0.00039 -0.02889 1.65643 D26 -2.46855 0.00001 -0.02807 -0.00022 -0.02829 -2.49684 D27 -0.43839 -0.00003 -0.02878 -0.00021 -0.02899 -0.46738 D28 -1.43004 -0.00007 -0.02993 0.00005 -0.02988 -1.45992 D29 0.69927 -0.00001 -0.02950 0.00023 -0.02927 0.67000 D30 2.72944 -0.00006 -0.03021 0.00024 -0.02997 2.69946 D31 3.02243 0.00004 -0.00243 0.00030 -0.00212 3.02031 D32 1.04603 0.00002 -0.00258 -0.00003 -0.00260 1.04343 D33 -1.24803 0.00003 -0.00449 -0.00014 -0.00463 -1.25266 D34 0.89980 -0.00001 -0.00262 0.00029 -0.00232 0.89747 D35 -1.07660 -0.00004 -0.00276 -0.00004 -0.00280 -1.07940 D36 2.91252 -0.00002 -0.00467 -0.00015 -0.00482 2.90770 D37 -1.13508 0.00000 -0.00218 0.00001 -0.00217 -1.13725 D38 -3.11148 -0.00002 -0.00233 -0.00032 -0.00265 -3.11412 D39 0.87765 -0.00001 -0.00424 -0.00043 -0.00467 0.87297 D40 -0.33444 0.00001 -0.00680 0.00034 -0.00646 -0.34090 D41 2.89090 -0.00001 -0.00606 0.00019 -0.00586 2.88504 D42 1.74945 0.00001 -0.00855 0.00030 -0.00824 1.74120 D43 -1.30839 -0.00001 -0.00780 0.00015 -0.00765 -1.31604 D44 -2.62064 0.00000 -0.00831 0.00016 -0.00815 -2.62879 D45 0.60471 -0.00002 -0.00757 0.00001 -0.00756 0.59715 Item Value Threshold Converged? Maximum Force 0.000101 0.000450 YES RMS Force 0.000031 0.000300 YES Maximum Displacement 0.062860 0.001800 NO RMS Displacement 0.021133 0.001200 NO Predicted change in Energy=-2.809842D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.345299 -0.783191 0.358621 2 6 0 0.125162 0.060326 1.443375 3 6 0 1.046763 1.061746 1.728514 4 6 0 2.180969 1.215423 0.936436 5 6 0 2.417701 0.373270 -0.152237 6 6 0 1.480067 -0.625382 -0.429230 7 1 0 1.638019 -1.284045 -1.277184 8 6 0 3.667239 0.510560 -0.993372 9 6 0 4.797316 -0.439594 -0.543619 10 1 0 5.631666 -0.380367 -1.272120 11 1 0 4.475325 -1.484855 -0.608372 12 1 0 3.414918 0.313815 -2.039734 13 1 0 2.889691 2.003968 1.164304 14 1 0 0.881500 1.729276 2.566323 15 1 0 -0.759851 -0.058817 2.057000 16 1 0 -0.370498 -1.562187 0.122696 17 1 0 4.025121 1.542556 -0.945300 18 5 0 5.537919 -0.144546 0.789177 19 1 0 5.512663 0.938627 1.291348 20 1 0 6.220864 -0.984800 1.291045 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391643 0.000000 3 C 2.402593 1.390502 0.000000 4 C 2.774529 2.411965 1.391914 0.000000 5 C 2.427598 2.810631 2.427075 1.396593 0.000000 6 C 1.390437 2.410937 2.773088 2.396847 1.397566 7 H 2.144258 3.390799 3.858308 3.382640 2.149443 8 C 3.812737 4.322818 3.818293 2.535743 1.512515 9 C 4.555497 5.101675 4.635004 3.431460 2.544896 10 H 5.546825 6.155461 5.666112 4.396769 3.485926 11 H 4.299363 5.051847 4.868392 3.865489 2.809716 12 H 4.046986 4.797791 4.513009 3.345612 2.135561 13 H 3.858926 3.390906 2.145343 1.084442 2.148309 14 H 3.387321 2.149058 1.083896 2.146903 3.404296 15 H 2.151874 1.083503 2.151145 3.395258 3.894132 16 H 1.083910 2.149982 3.387080 3.858403 3.405237 17 H 4.544272 4.807541 4.031262 2.654966 2.140088 18 B 5.249433 5.455995 4.744257 3.624957 3.300023 19 H 5.525965 5.460741 4.488934 3.361959 3.461554 20 H 5.952506 6.186524 5.581312 4.613836 4.288527 6 7 8 9 10 6 C 0.000000 7 H 1.085270 0.000000 8 C 2.528308 2.723764 0.000000 9 C 3.324416 3.351472 1.543419 0.000000 10 H 4.243379 4.094615 2.174953 1.109216 0.000000 11 H 3.121274 2.921974 2.186985 1.095646 1.731352 12 H 2.686905 2.508387 1.094188 2.171867 2.446444 13 H 3.382289 4.282357 2.736863 3.539356 4.374888 14 H 3.856947 4.942163 4.681564 5.450629 6.461293 15 H 3.394049 4.285761 5.406301 6.147383 7.213732 16 H 2.146350 2.463974 4.673886 5.330149 6.274407 17 H 3.382837 3.714576 1.093347 2.164845 2.526940 18 B 4.264021 4.558236 2.665724 1.553027 2.076859 19 H 4.654927 5.152717 2.967959 2.403814 2.885356 20 H 5.056054 5.261921 3.738403 2.385316 2.698575 11 12 13 14 15 11 H 0.000000 12 H 2.531496 0.000000 13 H 4.222381 3.660375 0.000000 14 H 5.772772 5.444033 2.464537 0.000000 15 H 6.045234 5.860954 4.286157 2.480065 0.000000 16 H 4.901269 4.746036 4.942797 4.286320 2.480574 17 H 3.079191 1.754976 2.439781 4.716854 5.871470 18 B 2.208773 3.566505 3.430736 5.324631 6.424689 19 H 3.249350 3.985854 2.833916 4.868096 6.397308 20 H 2.627689 4.544647 4.477222 6.123835 7.083397 16 17 18 19 20 16 H 0.000000 17 H 5.486485 0.000000 18 B 6.112552 2.853643 0.000000 19 H 6.498570 2.753199 1.194185 0.000000 20 H 6.718964 4.026171 1.193446 2.049663 0.000000 Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.011651 -1.036179 -0.444505 2 6 0 2.553632 0.244491 -0.391474 3 6 0 1.783436 1.292786 0.099820 4 6 0 0.480429 1.061705 0.531328 5 6 0 -0.078525 -0.217100 0.479347 6 6 0 0.709421 -1.261413 -0.012324 7 1 0 0.299346 -2.265474 -0.051202 8 6 0 -1.506450 -0.467479 0.910674 9 6 0 -2.500857 -0.436906 -0.269310 10 1 0 -3.501701 -0.749784 0.092324 11 1 0 -2.246917 -1.201593 -1.011744 12 1 0 -1.561064 -1.437696 1.413608 13 1 0 -0.108822 1.885603 0.918613 14 1 0 2.198038 2.292852 0.152789 15 1 0 3.569162 0.421931 -0.724933 16 1 0 2.605804 -1.862024 -0.818435 17 1 0 -1.799947 0.285150 1.647435 18 5 0 -2.832233 0.926811 -0.934412 19 1 0 -2.630216 1.961190 -0.372874 20 1 0 -3.378946 0.956356 -1.994857 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3508433 1.0671671 0.9383024 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 327 symmetry adapted cartesian basis functions of A symmetry. There are 309 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 394.0215936510 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+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= 2.41D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395864/Gau-62911.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999958 -0.008763 0.000249 -0.002512 Ang= -1.04 deg. 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) = -336.404718456 A.U. after 10 cycles NFock= 10 Conv=0.37D-08 -V/T= 2.0047 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000019356 0.000006861 0.000032233 2 6 -0.000002700 -0.000028754 -0.000015148 3 6 0.000029347 0.000009920 -0.000005627 4 6 -0.000010628 0.000045261 0.000042460 5 6 -0.000017713 -0.000049830 -0.000024183 6 6 0.000044712 0.000019083 -0.000008366 7 1 -0.000003370 -0.000001261 -0.000003244 8 6 -0.000004057 0.000020015 -0.000009234 9 6 -0.000024867 -0.000008158 0.000015146 10 1 0.000015795 0.000000366 -0.000002063 11 1 0.000000129 -0.000000779 -0.000001863 12 1 0.000000519 -0.000001707 -0.000002697 13 1 0.000004065 -0.000010479 -0.000014802 14 1 -0.000005722 0.000000625 -0.000000256 15 1 -0.000000405 0.000004761 -0.000000153 16 1 0.000002486 -0.000001098 -0.000002965 17 1 -0.000002918 -0.000008727 0.000003339 18 5 -0.000007317 0.000016947 0.000005674 19 1 -0.000000576 -0.000005145 0.000001087 20 1 0.000002576 -0.000007903 -0.000009336 ------------------------------------------------------------------- Cartesian Forces: Max 0.000049830 RMS 0.000016368 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000038743 RMS 0.000009699 Search for a local minimum. Step number 30 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 22 23 25 26 27 28 29 30 DE= -3.60D-06 DEPred=-2.81D-06 R= 1.28D+00 TightC=F SS= 1.41D+00 RLast= 7.46D-02 DXNew= 1.1427D+00 2.2392D-01 Trust test= 1.28D+00 RLast= 7.46D-02 DXMaxT set to 6.79D-01 ITU= 1 1 0 1 1 1 -1 0 1 1 -1 1 0 1 -1 1 1 1 1 1 ITU= 1 1 0 1 -1 1 -1 1 1 0 Eigenvalues --- 0.00112 0.00226 0.00359 0.01552 0.01943 Eigenvalues --- 0.02109 0.02196 0.02209 0.02224 0.02250 Eigenvalues --- 0.02265 0.02398 0.02685 0.03263 0.04406 Eigenvalues --- 0.05093 0.05384 0.09198 0.09358 0.12009 Eigenvalues --- 0.13301 0.13812 0.15837 0.15903 0.15987 Eigenvalues --- 0.16007 0.16013 0.16138 0.17088 0.20601 Eigenvalues --- 0.22017 0.22298 0.22711 0.24132 0.25137 Eigenvalues --- 0.25340 0.26957 0.28405 0.32435 0.33733 Eigenvalues --- 0.34301 0.34547 0.34723 0.35371 0.35528 Eigenvalues --- 0.35535 0.35584 0.36143 0.42562 0.43093 Eigenvalues --- 0.44368 0.46853 0.47055 0.47290 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 30 29 28 27 26 25 24 23 22 21 RFO step: Lambda=-1.94401723D-07. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. RFO-DIIS uses 7 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 0.88490 0.12813 0.00224 -0.04055 -0.00018 RFO-DIIS coefs: 0.01188 0.01358 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00084342 RMS(Int)= 0.00000079 Iteration 2 RMS(Cart)= 0.00000028 RMS(Int)= 0.00000077 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62982 -0.00001 0.00002 -0.00006 -0.00004 2.62979 R2 2.62754 0.00002 -0.00003 0.00007 0.00004 2.62758 R3 2.04829 -0.00000 -0.00000 0.00000 -0.00000 2.04829 R4 2.62767 0.00002 -0.00003 0.00007 0.00004 2.62770 R5 2.04752 -0.00000 0.00000 -0.00000 -0.00000 2.04752 R6 2.63034 -0.00002 0.00003 -0.00007 -0.00004 2.63029 R7 2.04827 0.00000 0.00000 -0.00000 0.00000 2.04827 R8 2.63918 0.00003 -0.00002 0.00007 0.00004 2.63922 R9 2.04930 -0.00001 -0.00002 0.00002 -0.00000 2.04929 R10 2.64102 -0.00003 0.00003 -0.00009 -0.00006 2.64096 R11 2.85824 -0.00002 0.00001 0.00001 0.00002 2.85826 R12 2.05086 0.00000 0.00000 0.00000 0.00000 2.05087 R13 2.91664 -0.00000 -0.00000 -0.00005 -0.00005 2.91659 R14 2.06772 0.00000 0.00001 0.00000 0.00002 2.06773 R15 2.06613 -0.00001 0.00000 -0.00000 -0.00000 2.06612 R16 2.09612 0.00001 -0.00002 0.00005 0.00003 2.09614 R17 2.07047 0.00000 0.00001 -0.00001 0.00000 2.07047 R18 2.93480 -0.00000 -0.00001 0.00000 -0.00000 2.93479 R19 2.25668 -0.00000 -0.00001 -0.00001 -0.00001 2.25667 R20 2.25529 0.00000 0.00000 0.00001 0.00002 2.25530 A1 2.09668 -0.00000 -0.00000 0.00001 0.00001 2.09668 A2 2.09534 0.00000 -0.00001 0.00004 0.00003 2.09537 A3 2.09116 -0.00000 0.00001 -0.00004 -0.00003 2.09112 A4 2.08464 0.00001 -0.00000 0.00001 0.00001 2.08465 A5 2.09902 0.00000 -0.00001 0.00002 0.00001 2.09903 A6 2.09951 -0.00001 0.00001 -0.00003 -0.00002 2.09949 A7 2.09774 -0.00000 0.00000 -0.00002 -0.00002 2.09772 A8 2.09553 -0.00000 0.00000 -0.00003 -0.00002 2.09551 A9 2.08990 0.00001 -0.00001 0.00005 0.00004 2.08995 A10 2.11197 -0.00001 0.00000 0.00000 0.00000 2.11197 A11 2.08661 0.00002 -0.00001 0.00004 0.00003 2.08665 A12 2.08460 -0.00001 0.00000 -0.00004 -0.00004 2.08456 A13 2.06197 0.00002 -0.00001 0.00002 0.00001 2.06199 A14 2.11625 -0.00002 0.00012 -0.00015 -0.00003 2.11622 A15 2.10470 0.00001 -0.00011 0.00013 0.00002 2.10472 A16 2.11337 -0.00001 0.00001 -0.00002 -0.00002 2.11335 A17 2.08589 0.00000 0.00001 -0.00003 -0.00002 2.08587 A18 2.08391 0.00001 -0.00001 0.00005 0.00004 2.08395 A19 1.96812 -0.00004 0.00013 -0.00010 0.00002 1.96815 A20 1.90179 0.00002 0.00000 0.00005 0.00005 1.90184 A21 1.90884 0.00001 -0.00002 -0.00007 -0.00009 1.90875 A22 1.91433 0.00001 -0.00005 0.00010 0.00005 1.91438 A23 1.90561 0.00001 -0.00004 0.00003 -0.00001 1.90560 A24 1.86215 -0.00000 -0.00003 0.00000 -0.00003 1.86212 A25 1.90339 0.00000 -0.00006 0.00007 0.00001 1.90340 A26 1.93361 -0.00000 -0.00003 0.00006 0.00003 1.93364 A27 2.07406 0.00001 0.00006 -0.00000 0.00006 2.07412 A28 1.80615 0.00000 -0.00002 -0.00000 -0.00003 1.80612 A29 1.76684 -0.00001 0.00009 -0.00015 -0.00006 1.76678 A30 1.95208 -0.00000 -0.00005 0.00000 -0.00005 1.95203 A31 2.12130 0.00001 0.00005 0.00002 0.00007 2.12137 A32 2.09442 -0.00002 -0.00003 -0.00009 -0.00012 2.09429 A33 2.06448 0.00001 -0.00001 0.00007 0.00005 2.06454 D1 0.00293 0.00000 -0.00000 0.00002 0.00001 0.00295 D2 3.13841 -0.00000 0.00002 -0.00002 0.00001 3.13842 D3 -3.13328 0.00000 -0.00002 -0.00000 -0.00003 -3.13330 D4 0.00221 -0.00000 0.00001 -0.00004 -0.00003 0.00218 D5 0.00115 0.00000 -0.00000 0.00002 0.00002 0.00116 D6 -3.13364 0.00000 0.00002 -0.00003 -0.00001 -3.13366 D7 3.13737 0.00000 0.00002 0.00004 0.00005 3.13742 D8 0.00258 -0.00000 0.00004 -0.00001 0.00002 0.00260 D9 -0.00278 -0.00000 0.00002 -0.00006 -0.00005 -0.00283 D10 3.13336 -0.00000 0.00003 -0.00003 -0.00000 3.13336 D11 -3.13826 0.00000 -0.00001 -0.00003 -0.00004 -3.13830 D12 -0.00212 0.00000 -0.00000 0.00001 0.00000 -0.00212 D13 -0.00146 0.00000 -0.00002 0.00007 0.00005 -0.00141 D14 3.13470 0.00000 0.00005 -0.00004 0.00001 3.13471 D15 -3.13761 0.00000 -0.00003 0.00004 0.00001 -3.13761 D16 -0.00146 0.00000 0.00004 -0.00007 -0.00003 -0.00149 D17 0.00541 0.00000 0.00001 -0.00004 -0.00002 0.00539 D18 -3.11153 0.00000 -0.00015 -0.00012 -0.00027 -3.11180 D19 -3.13075 0.00000 -0.00006 0.00008 0.00002 -3.13073 D20 0.03549 0.00000 -0.00022 -0.00001 -0.00023 0.03526 D21 -0.00526 -0.00000 0.00000 -0.00001 -0.00001 -0.00527 D22 3.12954 -0.00000 -0.00002 0.00004 0.00002 3.12955 D23 3.11185 -0.00001 0.00016 0.00007 0.00023 3.11209 D24 -0.03653 -0.00000 0.00014 0.00012 0.00026 -0.03627 D25 1.65643 0.00000 -0.00122 -0.00001 -0.00123 1.65520 D26 -2.49684 -0.00000 -0.00120 0.00009 -0.00111 -2.49795 D27 -0.46738 0.00001 -0.00124 0.00008 -0.00117 -0.46855 D28 -1.45992 0.00001 -0.00139 -0.00009 -0.00148 -1.46140 D29 0.67000 0.00000 -0.00137 0.00000 -0.00137 0.66863 D30 2.69946 0.00001 -0.00142 -0.00001 -0.00142 2.69804 D31 3.02031 0.00001 0.00023 0.00018 0.00041 3.02072 D32 1.04343 0.00001 0.00031 0.00011 0.00042 1.04385 D33 -1.25266 0.00001 0.00034 0.00004 0.00038 -1.25227 D34 0.89747 0.00001 0.00018 0.00012 0.00029 0.89777 D35 -1.07940 0.00000 0.00025 0.00005 0.00030 -1.07910 D36 2.90770 0.00001 0.00029 -0.00002 0.00027 2.90797 D37 -1.13725 -0.00000 0.00026 0.00004 0.00030 -1.13694 D38 -3.11412 -0.00000 0.00034 -0.00003 0.00031 -3.11381 D39 0.87297 -0.00000 0.00038 -0.00010 0.00028 0.87325 D40 -0.34090 0.00000 0.00014 -0.00003 0.00011 -0.34079 D41 2.88504 0.00000 0.00007 0.00004 0.00011 2.88514 D42 1.74120 0.00000 0.00016 -0.00004 0.00012 1.74132 D43 -1.31604 0.00001 0.00009 0.00002 0.00011 -1.31593 D44 -2.62879 0.00000 0.00016 -0.00012 0.00004 -2.62875 D45 0.59715 0.00000 0.00009 -0.00005 0.00004 0.59718 Item Value Threshold Converged? Maximum Force 0.000039 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.002381 0.001800 NO RMS Displacement 0.000843 0.001200 YES Predicted change in Energy=-4.106833D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.344713 -0.782733 0.358250 2 6 0 0.125105 0.060452 1.443344 3 6 0 1.047255 1.061295 1.728827 4 6 0 2.181484 1.214650 0.936761 5 6 0 2.417687 0.372797 -0.152289 6 6 0 1.479523 -0.625216 -0.429634 7 1 0 1.637048 -1.283643 -1.277852 8 6 0 3.667113 0.509986 -0.993625 9 6 0 4.797561 -0.439459 -0.543400 10 1 0 5.632007 -0.380075 -1.271798 11 1 0 4.476120 -1.484907 -0.607853 12 1 0 3.414798 0.312610 -2.039878 13 1 0 2.890665 2.002713 1.164859 14 1 0 0.882373 1.728560 2.566923 15 1 0 -0.759921 -0.058460 2.056994 16 1 0 -0.371482 -1.561284 0.122060 17 1 0 4.024597 1.542146 -0.946132 18 5 0 5.537902 -0.143679 0.789376 19 1 0 5.512073 0.939571 1.291336 20 1 0 6.221231 -0.983540 1.291402 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391625 0.000000 3 C 2.402600 1.390520 0.000000 4 C 2.774517 2.411948 1.391891 0.000000 5 C 2.427576 2.810612 2.427079 1.396617 0.000000 6 C 1.390456 2.410941 2.773108 2.396850 1.397534 7 H 2.144264 3.390792 3.858330 3.382661 2.149438 8 C 3.812746 4.322814 3.818290 2.535751 1.512525 9 C 4.556168 5.101854 4.634660 3.430862 2.544902 10 H 5.547493 6.155651 5.665797 4.396248 3.485968 11 H 4.300573 5.052413 4.868299 3.865074 2.809938 12 H 4.046754 4.797760 4.513195 3.345911 2.135614 13 H 3.858912 3.390907 2.145341 1.084440 2.148304 14 H 3.387316 2.149062 1.083897 2.146909 3.404320 15 H 2.151865 1.083503 2.151146 3.395231 3.894112 16 H 1.083910 2.149981 3.387098 3.858391 3.405202 17 H 4.544010 4.807396 4.031277 2.655109 2.140029 18 B 5.250093 5.455980 4.743463 3.623855 3.299882 19 H 5.526174 5.460347 4.487852 3.360687 3.461287 20 H 5.953533 6.186740 5.580566 4.612739 4.288453 6 7 8 9 10 6 C 0.000000 7 H 1.085272 0.000000 8 C 2.528303 2.723795 0.000000 9 C 3.325180 3.352747 1.543392 0.000000 10 H 4.244109 4.095873 2.174948 1.109230 0.000000 11 H 3.122567 2.923994 2.186987 1.095647 1.731344 12 H 2.686576 2.507809 1.094197 2.171885 2.446585 13 H 3.382268 4.282351 2.736815 3.538164 4.373778 14 H 3.856968 4.942185 4.681581 5.450056 6.460739 15 H 3.394060 4.285759 5.406296 6.147586 7.213948 16 H 2.146348 2.463946 4.673881 5.331072 6.275347 17 H 3.382548 3.714232 1.093346 2.164815 2.526808 18 B 4.264775 4.559564 2.665750 1.553024 2.076820 19 H 4.655293 5.153565 2.968075 2.403853 2.885396 20 H 5.057089 5.263636 3.738379 2.385237 2.698397 11 12 13 14 15 11 H 0.000000 12 H 2.531436 0.000000 13 H 4.221335 3.660806 0.000000 14 H 5.772399 5.444328 2.464585 0.000000 15 H 6.045849 5.860916 4.286154 2.480040 0.000000 16 H 4.902841 4.745669 4.942783 4.286324 2.480592 17 H 3.079182 1.754963 2.440124 4.716977 5.871314 18 B 2.208738 3.566574 3.428681 5.323430 6.424695 19 H 3.249341 3.986055 2.831616 4.866595 6.396891 20 H 2.627536 4.544611 4.475085 6.122568 7.083670 16 17 18 19 20 16 H 0.000000 17 H 5.486148 0.000000 18 B 6.113570 2.853784 0.000000 19 H 6.499054 2.753533 1.194178 0.000000 20 H 6.720491 4.026269 1.193454 2.049698 0.000000 Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.012314 -1.035575 -0.444591 2 6 0 2.553648 0.245327 -0.391047 3 6 0 1.782808 1.293130 0.100339 4 6 0 0.479798 1.061294 0.531361 5 6 0 -0.078520 -0.217793 0.478864 6 6 0 0.710052 -1.261574 -0.012844 7 1 0 0.300496 -2.265832 -0.052143 8 6 0 -1.506364 -0.469007 0.910008 9 6 0 -2.500948 -0.436769 -0.269748 10 1 0 -3.501806 -0.749917 0.091655 11 1 0 -2.247310 -1.200566 -1.013201 12 1 0 -1.560823 -1.439944 1.411588 13 1 0 -0.109999 1.884765 0.918716 14 1 0 2.196940 2.293370 0.153695 15 1 0 3.569183 0.423369 -0.724167 16 1 0 2.606942 -1.861037 -0.818611 17 1 0 -1.799782 0.282540 1.647903 18 5 0 -2.832269 0.927798 -0.933124 19 1 0 -2.629950 1.961506 -0.370472 20 1 0 -3.379271 0.958561 -1.993395 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3511361 1.0672480 0.9381990 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 327 symmetry adapted cartesian basis functions of A symmetry. There are 309 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 394.0222882099 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+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= 2.41D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395864/Gau-62911.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000378 0.000015 -0.000087 Ang= -0.04 deg. 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) = -336.404718448 A.U. after 7 cycles NFock= 7 Conv=0.55D-08 -V/T= 2.0047 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000011736 -0.000001851 0.000026701 2 6 -0.000003261 -0.000020156 -0.000009598 3 6 0.000022543 -0.000004442 -0.000000343 4 6 -0.000000229 0.000044306 0.000029126 5 6 -0.000020135 -0.000031866 -0.000039329 6 6 0.000031029 0.000005810 0.000000044 7 1 -0.000001896 0.000002744 -0.000003985 8 6 -0.000007077 0.000029441 -0.000001224 9 6 -0.000011618 -0.000011734 0.000010681 10 1 0.000010773 -0.000000299 -0.000000006 11 1 -0.000004175 -0.000000852 -0.000001919 12 1 -0.000001325 -0.000003930 0.000007906 13 1 0.000000855 -0.000007492 -0.000013172 14 1 -0.000003515 0.000002119 -0.000001842 15 1 -0.000001968 0.000004189 -0.000001287 16 1 -0.000000093 0.000000445 -0.000001472 17 1 0.000003665 -0.000006694 0.000001275 18 5 -0.000005914 0.000006152 0.000003240 19 1 0.000001896 -0.000004544 0.000001110 20 1 0.000002181 -0.000001345 -0.000005907 ------------------------------------------------------------------- Cartesian Forces: Max 0.000044306 RMS 0.000013356 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000036581 RMS 0.000008269 Search for a local minimum. Step number 31 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 22 23 25 26 27 28 29 30 31 DE= 8.50D-09 DEPred=-4.11D-08 R=-2.07D-01 Trust test=-2.07D-01 RLast= 3.41D-03 DXMaxT set to 3.40D-01 ITU= -1 1 1 0 1 1 1 -1 0 1 1 -1 1 0 1 -1 1 1 1 1 ITU= 1 1 1 0 1 -1 1 -1 1 1 0 Eigenvalues --- 0.00110 0.00233 0.00310 0.01653 0.01954 Eigenvalues --- 0.02113 0.02196 0.02210 0.02224 0.02262 Eigenvalues --- 0.02268 0.02406 0.02784 0.03256 0.04385 Eigenvalues --- 0.05092 0.05401 0.09114 0.09323 0.11882 Eigenvalues --- 0.12784 0.13719 0.15254 0.15857 0.15951 Eigenvalues --- 0.16002 0.16013 0.16083 0.17025 0.19690 Eigenvalues --- 0.22032 0.22373 0.22710 0.23871 0.25027 Eigenvalues --- 0.25232 0.27114 0.28271 0.32315 0.33726 Eigenvalues --- 0.34289 0.34602 0.34725 0.35376 0.35528 Eigenvalues --- 0.35536 0.35585 0.36130 0.41626 0.42920 Eigenvalues --- 0.43393 0.46842 0.47104 0.47317 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 31 30 29 28 27 26 25 24 23 22 RFO step: Lambda=-2.50779481D-07. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. RFO-DIIS uses 4 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.88034 -1.03144 0.10964 0.04147 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00370729 RMS(Int)= 0.00000343 Iteration 2 RMS(Cart)= 0.00000530 RMS(Int)= 0.00000009 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62979 -0.00001 0.00002 -0.00002 -0.00001 2.62978 R2 2.62758 0.00001 -0.00001 0.00002 0.00001 2.62759 R3 2.04829 0.00000 -0.00000 0.00000 0.00000 2.04829 R4 2.62770 0.00002 -0.00001 0.00002 0.00001 2.62772 R5 2.04752 0.00000 0.00000 0.00000 0.00000 2.04752 R6 2.63029 -0.00001 0.00001 -0.00001 -0.00000 2.63029 R7 2.04827 0.00000 0.00000 -0.00000 0.00000 2.04827 R8 2.63922 0.00002 0.00001 0.00002 0.00003 2.63925 R9 2.04929 -0.00001 -0.00004 0.00001 -0.00003 2.04927 R10 2.64096 -0.00002 -0.00001 -0.00001 -0.00002 2.64094 R11 2.85826 -0.00002 -0.00005 0.00001 -0.00004 2.85822 R12 2.05087 0.00000 0.00001 -0.00001 0.00001 2.05087 R13 2.91659 0.00001 0.00002 -0.00000 0.00002 2.91661 R14 2.06773 -0.00001 0.00003 -0.00002 0.00001 2.06774 R15 2.06612 -0.00000 -0.00005 0.00001 -0.00004 2.06609 R16 2.09614 0.00001 -0.00002 0.00001 -0.00001 2.09613 R17 2.07047 0.00000 0.00003 -0.00001 0.00002 2.07049 R18 2.93479 -0.00000 0.00006 -0.00004 0.00002 2.93481 R19 2.25667 -0.00000 -0.00003 -0.00000 -0.00003 2.25664 R20 2.25530 -0.00000 0.00000 0.00001 0.00001 2.25531 A1 2.09668 -0.00000 -0.00000 -0.00000 -0.00001 2.09668 A2 2.09537 0.00000 0.00001 0.00001 0.00001 2.09538 A3 2.09112 -0.00000 -0.00000 -0.00000 -0.00001 2.09112 A4 2.08465 0.00000 0.00003 -0.00001 0.00002 2.08467 A5 2.09903 -0.00000 -0.00002 0.00001 -0.00000 2.09903 A6 2.09949 -0.00000 -0.00001 -0.00001 -0.00002 2.09947 A7 2.09772 0.00000 -0.00001 0.00001 0.00000 2.09772 A8 2.09551 -0.00000 -0.00001 -0.00002 -0.00003 2.09548 A9 2.08995 0.00000 0.00002 0.00001 0.00003 2.08997 A10 2.11197 -0.00001 -0.00003 -0.00001 -0.00004 2.11193 A11 2.08665 0.00002 0.00012 0.00003 0.00015 2.08679 A12 2.08456 -0.00001 -0.00009 -0.00002 -0.00011 2.08445 A13 2.06199 0.00001 0.00005 -0.00001 0.00005 2.06203 A14 2.11622 -0.00002 -0.00006 -0.00002 -0.00008 2.11614 A15 2.10472 0.00001 -0.00000 0.00003 0.00002 2.10474 A16 2.11335 -0.00000 -0.00003 0.00001 -0.00002 2.11333 A17 2.08587 0.00000 0.00001 -0.00002 -0.00001 2.08586 A18 2.08395 0.00000 0.00003 0.00001 0.00004 2.08398 A19 1.96815 -0.00004 -0.00021 0.00001 -0.00019 1.96796 A20 1.90184 0.00001 0.00014 -0.00003 0.00011 1.90195 A21 1.90875 0.00001 0.00001 0.00002 0.00003 1.90878 A22 1.91438 0.00000 -0.00002 -0.00001 -0.00003 1.91435 A23 1.90560 0.00001 0.00003 0.00001 0.00004 1.90565 A24 1.86212 -0.00000 0.00005 -0.00000 0.00005 1.86217 A25 1.90340 0.00000 0.00012 0.00005 0.00018 1.90358 A26 1.93364 -0.00001 -0.00003 0.00002 -0.00001 1.93364 A27 2.07412 0.00001 -0.00006 -0.00001 -0.00007 2.07406 A28 1.80612 0.00000 -0.00010 0.00000 -0.00009 1.80602 A29 1.76678 -0.00001 0.00031 -0.00007 0.00024 1.76702 A30 1.95203 -0.00000 -0.00021 -0.00000 -0.00021 1.95182 A31 2.12137 0.00001 0.00020 -0.00001 0.00019 2.12156 A32 2.09429 -0.00001 -0.00020 -0.00001 -0.00021 2.09409 A33 2.06454 0.00000 0.00001 0.00002 0.00003 2.06456 D1 0.00295 -0.00000 0.00004 -0.00003 0.00001 0.00295 D2 3.13842 -0.00000 -0.00007 -0.00000 -0.00007 3.13835 D3 -3.13330 0.00000 0.00010 -0.00003 0.00007 -3.13323 D4 0.00218 -0.00000 -0.00001 0.00000 -0.00001 0.00217 D5 0.00116 0.00000 0.00004 -0.00001 0.00003 0.00119 D6 -3.13366 0.00000 0.00010 -0.00003 0.00007 -3.13358 D7 3.13742 -0.00000 -0.00003 -0.00001 -0.00004 3.13739 D8 0.00260 -0.00000 0.00004 -0.00003 0.00001 0.00261 D9 -0.00283 0.00000 -0.00007 0.00007 0.00000 -0.00283 D10 3.13336 -0.00000 -0.00009 0.00003 -0.00006 3.13330 D11 -3.13830 0.00000 0.00004 0.00004 0.00008 -3.13822 D12 -0.00212 0.00000 0.00002 0.00000 0.00002 -0.00210 D13 -0.00141 -0.00000 0.00002 -0.00007 -0.00004 -0.00145 D14 3.13471 0.00000 0.00010 0.00003 0.00013 3.13484 D15 -3.13761 0.00000 0.00005 -0.00003 0.00002 -3.13759 D16 -0.00149 0.00000 0.00012 0.00007 0.00019 -0.00130 D17 0.00539 0.00000 0.00005 0.00003 0.00008 0.00547 D18 -3.11180 0.00001 0.00024 0.00016 0.00039 -3.11141 D19 -3.13073 0.00000 -0.00002 -0.00008 -0.00010 -3.13083 D20 0.03526 0.00001 0.00016 0.00006 0.00022 0.03548 D21 -0.00527 -0.00000 -0.00008 0.00001 -0.00007 -0.00534 D22 3.12955 -0.00000 -0.00015 0.00004 -0.00011 3.12944 D23 3.11209 -0.00001 -0.00027 -0.00012 -0.00039 3.11170 D24 -0.03627 -0.00001 -0.00033 -0.00010 -0.00043 -0.03670 D25 1.65520 0.00001 0.00483 -0.00006 0.00476 1.65997 D26 -2.49795 -0.00000 0.00477 -0.00009 0.00468 -2.49328 D27 -0.46855 0.00001 0.00491 -0.00010 0.00482 -0.46373 D28 -1.46140 0.00001 0.00501 0.00007 0.00509 -1.45631 D29 0.66863 0.00000 0.00496 0.00004 0.00500 0.67363 D30 2.69804 0.00001 0.00510 0.00004 0.00514 2.70318 D31 3.02072 0.00000 0.00088 0.00001 0.00088 3.02160 D32 1.04385 0.00000 0.00094 -0.00004 0.00090 1.04475 D33 -1.25227 0.00000 0.00134 -0.00005 0.00130 -1.25098 D34 0.89777 0.00001 0.00085 0.00005 0.00089 0.89866 D35 -1.07910 0.00001 0.00091 0.00000 0.00091 -1.07819 D36 2.90797 0.00001 0.00131 -0.00001 0.00130 2.90927 D37 -1.13694 0.00000 0.00078 0.00005 0.00083 -1.13612 D38 -3.11381 -0.00000 0.00084 0.00001 0.00084 -3.11297 D39 0.87325 0.00000 0.00124 -0.00001 0.00124 0.87449 D40 -0.34079 -0.00000 0.00111 0.00008 0.00119 -0.33960 D41 2.88514 0.00000 0.00100 0.00007 0.00107 2.88621 D42 1.74132 0.00000 0.00146 0.00009 0.00156 1.74288 D43 -1.31593 0.00000 0.00136 0.00008 0.00143 -1.31450 D44 -2.62875 0.00000 0.00144 0.00006 0.00150 -2.62725 D45 0.59718 0.00000 0.00133 0.00005 0.00137 0.59856 Item Value Threshold Converged? Maximum Force 0.000037 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.011168 0.001800 NO RMS Displacement 0.003707 0.001200 NO Predicted change in Energy=-1.143049D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.347318 -0.784558 0.360351 2 6 0 0.125865 0.060320 1.443748 3 6 0 1.045910 1.063639 1.727357 4 6 0 2.179904 1.217791 0.935113 5 6 0 2.417957 0.374216 -0.152221 6 6 0 1.481889 -0.626259 -0.427731 7 1 0 1.640813 -1.286003 -1.274668 8 6 0 3.667431 0.512058 -0.993338 9 6 0 4.796949 -0.439342 -0.544874 10 1 0 5.631988 -0.378778 -1.272491 11 1 0 4.474822 -1.484405 -0.612260 12 1 0 3.415027 0.316929 -2.039998 13 1 0 2.887566 2.007639 1.161682 14 1 0 0.879496 1.732232 2.564091 15 1 0 -0.759012 -0.059156 2.057505 16 1 0 -0.367272 -1.565013 0.125588 17 1 0 4.025825 1.543784 -0.943766 18 5 0 5.536236 -0.147761 0.789425 19 1 0 5.509666 0.933662 1.295229 20 1 0 6.219473 -0.989207 1.288928 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391621 0.000000 3 C 2.402617 1.390527 0.000000 4 C 2.774550 2.411955 1.391890 0.000000 5 C 2.427557 2.810575 2.427063 1.396633 0.000000 6 C 1.390461 2.410939 2.773128 2.396891 1.397525 7 H 2.144263 3.390787 3.858352 3.382711 2.149457 8 C 3.812720 4.322748 3.818219 2.535689 1.512503 9 C 4.553880 5.101305 4.635978 3.432984 2.544731 10 H 5.546040 6.155335 5.666725 4.397661 3.485972 11 H 4.297912 5.052402 4.870706 3.868187 2.810125 12 H 4.047936 4.798012 4.512567 3.344901 2.135681 13 H 3.858932 3.390959 2.145419 1.084425 2.148242 14 H 3.387317 2.149050 1.083897 2.146923 3.404324 15 H 2.151861 1.083503 2.151142 3.395230 3.894077 16 H 1.083911 2.149986 3.387117 3.858424 3.405185 17 H 4.544591 4.807346 4.030550 2.654031 2.140017 18 B 5.245424 5.453764 4.744495 3.626419 3.298912 19 H 5.520518 5.456198 4.486508 3.361209 3.459300 20 H 5.948642 6.185268 5.583203 4.616724 4.288048 6 7 8 9 10 6 C 0.000000 7 H 1.085275 0.000000 8 C 2.528294 2.723848 0.000000 9 C 3.322391 3.348227 1.543403 0.000000 10 H 4.242427 4.092986 2.175086 1.109226 0.000000 11 H 3.118992 2.917148 2.186999 1.095657 1.731285 12 H 2.688128 2.510569 1.094202 2.171877 2.447037 13 H 3.382244 4.282320 2.736615 3.542004 4.376303 14 H 3.856988 4.942208 4.681528 5.452324 6.462345 15 H 3.394060 4.285754 5.406231 6.147002 7.213592 16 H 2.146350 2.463934 4.673868 5.327836 6.273188 17 H 3.383339 3.715571 1.093326 2.164841 2.526671 18 B 4.260065 4.553063 2.665715 1.553035 2.077025 19 H 4.650261 5.147747 2.968017 2.403973 2.886286 20 H 5.052064 5.255877 3.738377 2.385112 2.697894 11 12 13 14 15 11 H 0.000000 12 H 2.531088 0.000000 13 H 4.226183 3.658888 0.000000 14 H 5.776013 5.443311 2.464741 0.000000 15 H 6.045825 5.861192 4.286219 2.480002 0.000000 16 H 4.898652 4.747342 4.942803 4.286322 2.480599 17 H 3.079192 1.754985 2.437971 4.715926 5.871261 18 B 2.208605 3.566665 3.435080 5.326259 6.422307 19 H 3.249071 3.986428 2.836665 4.866847 6.392424 20 H 2.627460 4.544520 4.483178 6.127612 7.082017 16 17 18 19 20 16 H 0.000000 17 H 5.487024 0.000000 18 B 6.107428 2.854228 0.000000 19 H 6.492291 2.754475 1.194161 0.000000 20 H 6.713429 4.026545 1.193461 2.049705 0.000000 Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.009428 -1.037945 -0.444644 2 6 0 2.553341 0.241918 -0.392488 3 6 0 1.785101 1.291575 0.099034 4 6 0 0.482091 1.062614 0.531583 5 6 0 -0.078804 -0.215418 0.480435 6 6 0 0.707170 -1.261092 -0.011386 7 1 0 0.295624 -2.264584 -0.049553 8 6 0 -1.506833 -0.463359 0.912779 9 6 0 -2.501092 -0.436593 -0.267402 10 1 0 -3.502543 -0.746212 0.095384 11 1 0 -2.248344 -1.205077 -1.006331 12 1 0 -1.562142 -1.431628 1.419408 13 1 0 -0.105813 1.887422 0.918932 14 1 0 2.201324 2.291002 0.151347 15 1 0 3.568899 0.417730 -0.726720 16 1 0 2.602048 -1.864837 -0.818696 17 1 0 -1.799824 0.292277 1.646628 18 5 0 -2.829856 0.924538 -0.939083 19 1 0 -2.624826 1.961395 -0.383286 20 1 0 -3.377535 0.949630 -1.999162 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3493847 1.0672545 0.9389053 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 327 symmetry adapted cartesian basis functions of A symmetry. There are 309 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 394.0345815991 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+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= 2.41D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395864/Gau-62911.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999999 0.001389 -0.000020 0.000445 Ang= 0.17 deg. 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) = -336.404718485 A.U. after 9 cycles NFock= 9 Conv=0.40D-08 -V/T= 2.0047 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001654 0.000000525 0.000004382 2 6 -0.000000478 -0.000003931 -0.000001149 3 6 0.000003760 0.000002550 -0.000001329 4 6 -0.000001691 0.000002946 0.000005512 5 6 0.000000050 -0.000004056 -0.000004596 6 6 0.000004879 0.000001752 -0.000000315 7 1 -0.000000594 -0.000000379 -0.000000244 8 6 -0.000003070 0.000001658 -0.000001200 9 6 0.000000472 0.000000052 0.000000217 10 1 -0.000001170 -0.000000361 -0.000000509 11 1 -0.000000656 -0.000000308 0.000000414 12 1 -0.000000416 -0.000000907 -0.000000183 13 1 -0.000000022 0.000000186 -0.000002030 14 1 -0.000000244 0.000000586 0.000000208 15 1 0.000000505 0.000001318 0.000000875 16 1 0.000000345 0.000000108 0.000000226 17 1 -0.000000439 -0.000001489 0.000000035 18 5 -0.000000345 -0.000001286 0.000000684 19 1 0.000000074 0.000000481 -0.000000629 20 1 0.000000692 0.000000555 -0.000000369 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005512 RMS 0.000001825 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000004288 RMS 0.000001094 Search for a local minimum. Step number 32 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 22 23 25 26 27 28 29 30 31 32 DE= -3.75D-08 DEPred=-1.14D-07 R= 3.28D-01 Trust test= 3.28D-01 RLast= 1.29D-02 DXMaxT set to 3.40D-01 ITU= 0 -1 1 1 0 1 1 1 -1 0 1 1 -1 1 0 1 -1 1 1 1 ITU= 1 1 1 1 0 1 -1 1 -1 1 1 0 Eigenvalues --- 0.00114 0.00235 0.00302 0.01629 0.01948 Eigenvalues --- 0.02108 0.02196 0.02210 0.02225 0.02259 Eigenvalues --- 0.02264 0.02418 0.02754 0.03260 0.04372 Eigenvalues --- 0.05096 0.05377 0.08949 0.09325 0.11775 Eigenvalues --- 0.12234 0.13666 0.15107 0.15853 0.15952 Eigenvalues --- 0.16002 0.16012 0.16065 0.17058 0.19182 Eigenvalues --- 0.22019 0.22127 0.22711 0.23624 0.25008 Eigenvalues --- 0.25222 0.27030 0.28296 0.32028 0.33724 Eigenvalues --- 0.34298 0.34598 0.34719 0.35378 0.35528 Eigenvalues --- 0.35536 0.35584 0.36146 0.41190 0.42869 Eigenvalues --- 0.43360 0.46825 0.47102 0.47288 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 32 31 30 29 28 27 26 25 24 23 RFO step: Lambda=-4.93338386D-10. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.09154 -0.09756 0.00602 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00034546 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62978 -0.00000 -0.00000 -0.00000 -0.00000 2.62978 R2 2.62759 0.00000 0.00000 0.00000 0.00000 2.62759 R3 2.04829 -0.00000 0.00000 -0.00000 -0.00000 2.04829 R4 2.62772 0.00000 0.00000 0.00000 0.00000 2.62772 R5 2.04752 -0.00000 0.00000 -0.00000 -0.00000 2.04752 R6 2.63029 -0.00000 0.00000 -0.00000 -0.00000 2.63029 R7 2.04827 0.00000 0.00000 0.00000 0.00000 2.04827 R8 2.63925 0.00000 0.00000 0.00001 0.00001 2.63926 R9 2.04927 -0.00000 -0.00000 0.00000 -0.00000 2.04926 R10 2.64094 -0.00000 -0.00000 -0.00001 -0.00001 2.64093 R11 2.85822 -0.00000 -0.00000 -0.00001 -0.00001 2.85820 R12 2.05087 0.00000 0.00000 0.00000 0.00000 2.05087 R13 2.91661 0.00000 0.00000 0.00000 0.00000 2.91661 R14 2.06774 0.00000 0.00000 0.00000 0.00000 2.06775 R15 2.06609 -0.00000 -0.00000 -0.00000 -0.00001 2.06608 R16 2.09613 -0.00000 -0.00000 -0.00000 -0.00001 2.09613 R17 2.07049 0.00000 0.00000 0.00000 0.00000 2.07049 R18 2.93481 0.00000 0.00000 0.00001 0.00001 2.93482 R19 2.25664 0.00000 -0.00000 0.00000 -0.00000 2.25664 R20 2.25531 0.00000 0.00000 0.00000 0.00000 2.25531 A1 2.09668 0.00000 -0.00000 0.00000 0.00000 2.09668 A2 2.09538 0.00000 0.00000 0.00000 0.00000 2.09538 A3 2.09112 -0.00000 -0.00000 -0.00001 -0.00001 2.09111 A4 2.08467 0.00000 0.00000 0.00000 0.00000 2.08467 A5 2.09903 0.00000 -0.00000 0.00001 0.00000 2.09904 A6 2.09947 -0.00000 -0.00000 -0.00001 -0.00001 2.09946 A7 2.09772 -0.00000 0.00000 -0.00000 -0.00000 2.09772 A8 2.09548 -0.00000 -0.00000 -0.00000 -0.00000 2.09548 A9 2.08997 0.00000 0.00000 0.00000 0.00001 2.08998 A10 2.11193 -0.00000 -0.00000 0.00000 -0.00000 2.11193 A11 2.08679 0.00000 0.00001 -0.00000 0.00001 2.08681 A12 2.08445 -0.00000 -0.00001 -0.00000 -0.00001 2.08444 A13 2.06203 0.00000 0.00000 0.00000 0.00000 2.06204 A14 2.11614 -0.00000 -0.00001 0.00000 -0.00000 2.11614 A15 2.10474 -0.00000 0.00000 -0.00000 -0.00000 2.10474 A16 2.11333 -0.00000 -0.00000 -0.00000 -0.00000 2.11332 A17 2.08586 0.00000 -0.00000 -0.00000 -0.00000 2.08585 A18 2.08398 0.00000 0.00000 0.00000 0.00001 2.08399 A19 1.96796 -0.00000 -0.00002 -0.00001 -0.00002 1.96793 A20 1.90195 0.00000 0.00001 0.00001 0.00002 1.90197 A21 1.90878 0.00000 0.00000 -0.00001 -0.00000 1.90877 A22 1.91435 0.00000 -0.00000 0.00000 0.00000 1.91435 A23 1.90565 0.00000 0.00000 0.00000 0.00000 1.90565 A24 1.86217 -0.00000 0.00000 0.00000 0.00001 1.86218 A25 1.90358 -0.00000 0.00002 -0.00001 0.00001 1.90359 A26 1.93364 -0.00000 -0.00000 -0.00001 -0.00001 1.93363 A27 2.07406 0.00000 -0.00001 0.00000 -0.00001 2.07405 A28 1.80602 0.00000 -0.00001 0.00000 -0.00001 1.80602 A29 1.76702 0.00000 0.00002 0.00002 0.00004 1.76707 A30 1.95182 -0.00000 -0.00002 -0.00001 -0.00003 1.95179 A31 2.12156 -0.00000 0.00002 -0.00001 0.00001 2.12157 A32 2.09409 0.00000 -0.00002 0.00001 -0.00001 2.09407 A33 2.06456 -0.00000 0.00000 -0.00000 0.00000 2.06457 D1 0.00295 0.00000 0.00000 0.00001 0.00001 0.00296 D2 3.13835 -0.00000 -0.00001 -0.00000 -0.00001 3.13834 D3 -3.13323 0.00000 0.00001 0.00002 0.00002 -3.13320 D4 0.00217 -0.00000 -0.00000 0.00000 0.00000 0.00217 D5 0.00119 0.00000 0.00000 0.00001 0.00001 0.00120 D6 -3.13358 0.00000 0.00001 0.00001 0.00002 -3.13357 D7 3.13739 -0.00000 -0.00000 -0.00000 -0.00001 3.13738 D8 0.00261 -0.00000 0.00000 0.00000 0.00000 0.00261 D9 -0.00283 -0.00000 0.00000 -0.00002 -0.00002 -0.00285 D10 3.13330 -0.00000 -0.00001 -0.00001 -0.00001 3.13328 D11 -3.13822 0.00000 0.00001 -0.00001 -0.00000 -3.13822 D12 -0.00210 0.00000 0.00000 0.00001 0.00001 -0.00209 D13 -0.00145 0.00000 -0.00000 0.00002 0.00002 -0.00143 D14 3.13484 -0.00000 0.00001 -0.00001 0.00000 3.13484 D15 -3.13759 0.00000 0.00000 0.00000 0.00001 -3.13758 D16 -0.00130 -0.00000 0.00002 -0.00002 -0.00001 -0.00131 D17 0.00547 0.00000 0.00001 -0.00001 0.00000 0.00547 D18 -3.11141 0.00000 0.00004 -0.00002 0.00002 -3.11139 D19 -3.13083 0.00000 -0.00001 0.00002 0.00001 -3.13081 D20 0.03548 0.00000 0.00002 0.00001 0.00003 0.03551 D21 -0.00534 -0.00000 -0.00001 -0.00001 -0.00001 -0.00536 D22 3.12944 -0.00000 -0.00001 -0.00001 -0.00002 3.12942 D23 3.11170 -0.00000 -0.00004 0.00001 -0.00003 3.11167 D24 -0.03670 -0.00000 -0.00004 0.00000 -0.00004 -0.03673 D25 1.65997 0.00000 0.00044 0.00000 0.00045 1.66041 D26 -2.49328 -0.00000 0.00043 0.00001 0.00044 -2.49283 D27 -0.46373 0.00000 0.00045 0.00001 0.00046 -0.46327 D28 -1.45631 0.00000 0.00047 -0.00001 0.00046 -1.45585 D29 0.67363 0.00000 0.00047 -0.00001 0.00046 0.67409 D30 2.70318 0.00000 0.00048 -0.00000 0.00047 2.70365 D31 3.02160 -0.00000 0.00008 -0.00001 0.00006 3.02166 D32 1.04475 0.00000 0.00008 -0.00001 0.00007 1.04482 D33 -1.25098 0.00000 0.00012 0.00001 0.00013 -1.25085 D34 0.89866 0.00000 0.00008 -0.00002 0.00006 0.89872 D35 -1.07819 0.00000 0.00008 -0.00002 0.00006 -1.07813 D36 2.90927 0.00000 0.00012 0.00000 0.00012 2.90939 D37 -1.13612 -0.00000 0.00007 -0.00003 0.00005 -1.13607 D38 -3.11297 -0.00000 0.00008 -0.00002 0.00005 -3.11292 D39 0.87449 0.00000 0.00011 -0.00000 0.00011 0.87460 D40 -0.33960 -0.00000 0.00011 0.00001 0.00012 -0.33948 D41 2.88621 0.00000 0.00010 0.00000 0.00010 2.88631 D42 1.74288 -0.00000 0.00014 0.00002 0.00016 1.74304 D43 -1.31450 0.00000 0.00013 0.00001 0.00014 -1.31435 D44 -2.62725 0.00000 0.00014 0.00002 0.00016 -2.62709 D45 0.59856 0.00000 0.00013 0.00002 0.00015 0.59871 Item Value Threshold Converged? Maximum Force 0.000004 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.001042 0.001800 YES RMS Displacement 0.000345 0.001200 YES Predicted change in Energy=-1.200712D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3916 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3905 -DE/DX = 0.0 ! ! R3 R(1,16) 1.0839 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3905 -DE/DX = 0.0 ! ! R5 R(2,15) 1.0835 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3919 -DE/DX = 0.0 ! ! R7 R(3,14) 1.0839 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3966 -DE/DX = 0.0 ! ! R9 R(4,13) 1.0844 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3975 -DE/DX = 0.0 ! ! R11 R(5,8) 1.5125 -DE/DX = 0.0 ! ! R12 R(6,7) 1.0853 -DE/DX = 0.0 ! ! R13 R(8,9) 1.5434 -DE/DX = 0.0 ! ! R14 R(8,12) 1.0942 -DE/DX = 0.0 ! ! R15 R(8,17) 1.0933 -DE/DX = 0.0 ! ! R16 R(9,10) 1.1092 -DE/DX = 0.0 ! ! R17 R(9,11) 1.0957 -DE/DX = 0.0 ! ! R18 R(9,18) 1.553 -DE/DX = 0.0 ! ! R19 R(18,19) 1.1942 -DE/DX = 0.0 ! ! R20 R(18,20) 1.1935 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.1306 -DE/DX = 0.0 ! ! A2 A(2,1,16) 120.0564 -DE/DX = 0.0 ! ! A3 A(6,1,16) 119.8122 -DE/DX = 0.0 ! ! A4 A(1,2,3) 119.4427 -DE/DX = 0.0 ! ! A5 A(1,2,15) 120.2656 -DE/DX = 0.0 ! ! A6 A(3,2,15) 120.2908 -DE/DX = 0.0 ! ! A7 A(2,3,4) 120.1906 -DE/DX = 0.0 ! ! A8 A(2,3,14) 120.0621 -DE/DX = 0.0 ! ! A9 A(4,3,14) 119.7465 -DE/DX = 0.0 ! ! A10 A(3,4,5) 121.0046 -DE/DX = 0.0 ! ! A11 A(3,4,13) 119.5645 -DE/DX = 0.0 ! ! A12 A(5,4,13) 119.4302 -DE/DX = 0.0 ! ! A13 A(4,5,6) 118.1459 -DE/DX = 0.0 ! ! A14 A(4,5,8) 121.246 -DE/DX = 0.0 ! ! A15 A(6,5,8) 120.5928 -DE/DX = 0.0 ! ! A16 A(1,6,5) 121.0847 -DE/DX = 0.0 ! ! A17 A(1,6,7) 119.5107 -DE/DX = 0.0 ! ! A18 A(5,6,7) 119.4034 -DE/DX = 0.0 ! ! A19 A(5,8,9) 112.7556 -DE/DX = 0.0 ! ! A20 A(5,8,12) 108.9738 -DE/DX = 0.0 ! ! A21 A(5,8,17) 109.3648 -DE/DX = 0.0 ! ! A22 A(9,8,12) 109.6839 -DE/DX = 0.0 ! ! A23 A(9,8,17) 109.1855 -DE/DX = 0.0 ! ! A24 A(12,8,17) 106.6945 -DE/DX = 0.0 ! ! A25 A(8,9,10) 109.067 -DE/DX = 0.0 ! ! A26 A(8,9,11) 110.7893 -DE/DX = 0.0 ! ! A27 A(8,9,18) 118.8346 -DE/DX = 0.0 ! ! A28 A(10,9,11) 103.4776 -DE/DX = 0.0 ! ! A29 A(10,9,18) 101.2429 -DE/DX = 0.0 ! ! A30 A(11,9,18) 111.8312 -DE/DX = 0.0 ! ! A31 A(9,18,19) 121.5566 -DE/DX = 0.0 ! ! A32 A(9,18,20) 119.9822 -DE/DX = 0.0 ! ! A33 A(19,18,20) 118.2908 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.1691 -DE/DX = 0.0 ! ! D2 D(6,1,2,15) 179.814 -DE/DX = 0.0 ! ! D3 D(16,1,2,3) -179.5208 -DE/DX = 0.0 ! ! D4 D(16,1,2,15) 0.1241 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.0683 -DE/DX = 0.0 ! ! D6 D(2,1,6,7) -179.5411 -DE/DX = 0.0 ! ! D7 D(16,1,6,5) 179.759 -DE/DX = 0.0 ! ! D8 D(16,1,6,7) 0.1495 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -0.1619 -DE/DX = 0.0 ! ! D10 D(1,2,3,14) 179.5246 -DE/DX = 0.0 ! ! D11 D(15,2,3,4) -179.8067 -DE/DX = 0.0 ! ! D12 D(15,2,3,14) -0.1202 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -0.0831 -DE/DX = 0.0 ! ! D14 D(2,3,4,13) 179.613 -DE/DX = 0.0 ! ! D15 D(14,3,4,5) -179.7705 -DE/DX = 0.0 ! ! D16 D(14,3,4,13) -0.0744 -DE/DX = 0.0 ! ! D17 D(3,4,5,6) 0.3132 -DE/DX = 0.0 ! ! D18 D(3,4,5,8) -178.2707 -DE/DX = 0.0 ! ! D19 D(13,4,5,6) -179.3833 -DE/DX = 0.0 ! ! D20 D(13,4,5,8) 2.0328 -DE/DX = 0.0 ! ! D21 D(4,5,6,1) -0.3061 -DE/DX = 0.0 ! ! D22 D(4,5,6,7) 179.3038 -DE/DX = 0.0 ! ! D23 D(8,5,6,1) 178.2875 -DE/DX = 0.0 ! ! D24 D(8,5,6,7) -2.1026 -DE/DX = 0.0 ! ! D25 D(4,5,8,9) 95.1091 -DE/DX = 0.0 ! ! D26 D(4,5,8,12) -142.8543 -DE/DX = 0.0 ! ! D27 D(4,5,8,17) -26.5698 -DE/DX = 0.0 ! ! D28 D(6,5,8,9) -83.4403 -DE/DX = 0.0 ! ! D29 D(6,5,8,12) 38.5963 -DE/DX = 0.0 ! ! D30 D(6,5,8,17) 154.8808 -DE/DX = 0.0 ! ! D31 D(5,8,9,10) 173.1249 -DE/DX = 0.0 ! ! D32 D(5,8,9,11) 59.8597 -DE/DX = 0.0 ! ! D33 D(5,8,9,18) -71.6757 -DE/DX = 0.0 ! ! D34 D(12,8,9,10) 51.4894 -DE/DX = 0.0 ! ! D35 D(12,8,9,11) -61.7758 -DE/DX = 0.0 ! ! D36 D(12,8,9,18) 166.6889 -DE/DX = 0.0 ! ! D37 D(17,8,9,10) -65.0948 -DE/DX = 0.0 ! ! D38 D(17,8,9,11) -178.36 -DE/DX = 0.0 ! ! D39 D(17,8,9,18) 50.1046 -DE/DX = 0.0 ! ! D40 D(8,9,18,19) -19.4576 -DE/DX = 0.0 ! ! D41 D(8,9,18,20) 165.3677 -DE/DX = 0.0 ! ! D42 D(10,9,18,19) 99.8596 -DE/DX = 0.0 ! ! D43 D(10,9,18,20) -75.3151 -DE/DX = 0.0 ! ! D44 D(11,9,18,19) -150.5303 -DE/DX = 0.0 ! ! D45 D(11,9,18,20) 34.2949 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.347318 -0.784558 0.360351 2 6 0 0.125865 0.060320 1.443748 3 6 0 1.045910 1.063639 1.727357 4 6 0 2.179904 1.217791 0.935113 5 6 0 2.417957 0.374216 -0.152221 6 6 0 1.481889 -0.626259 -0.427731 7 1 0 1.640813 -1.286003 -1.274668 8 6 0 3.667431 0.512058 -0.993338 9 6 0 4.796949 -0.439342 -0.544874 10 1 0 5.631988 -0.378778 -1.272491 11 1 0 4.474822 -1.484405 -0.612260 12 1 0 3.415027 0.316929 -2.039998 13 1 0 2.887566 2.007639 1.161682 14 1 0 0.879496 1.732232 2.564091 15 1 0 -0.759012 -0.059156 2.057505 16 1 0 -0.367272 -1.565013 0.125588 17 1 0 4.025825 1.543784 -0.943766 18 5 0 5.536236 -0.147761 0.789425 19 1 0 5.509666 0.933662 1.295229 20 1 0 6.219473 -0.989207 1.288928 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391621 0.000000 3 C 2.402617 1.390527 0.000000 4 C 2.774550 2.411955 1.391890 0.000000 5 C 2.427557 2.810575 2.427063 1.396633 0.000000 6 C 1.390461 2.410939 2.773128 2.396891 1.397525 7 H 2.144263 3.390787 3.858352 3.382711 2.149457 8 C 3.812720 4.322748 3.818219 2.535689 1.512503 9 C 4.553880 5.101305 4.635978 3.432984 2.544731 10 H 5.546040 6.155335 5.666725 4.397661 3.485972 11 H 4.297912 5.052402 4.870706 3.868187 2.810125 12 H 4.047936 4.798012 4.512567 3.344901 2.135681 13 H 3.858932 3.390959 2.145419 1.084425 2.148242 14 H 3.387317 2.149050 1.083897 2.146923 3.404324 15 H 2.151861 1.083503 2.151142 3.395230 3.894077 16 H 1.083911 2.149986 3.387117 3.858424 3.405185 17 H 4.544591 4.807346 4.030550 2.654031 2.140017 18 B 5.245424 5.453764 4.744495 3.626419 3.298912 19 H 5.520518 5.456198 4.486508 3.361209 3.459300 20 H 5.948642 6.185268 5.583203 4.616724 4.288048 6 7 8 9 10 6 C 0.000000 7 H 1.085275 0.000000 8 C 2.528294 2.723848 0.000000 9 C 3.322391 3.348227 1.543403 0.000000 10 H 4.242427 4.092986 2.175086 1.109226 0.000000 11 H 3.118992 2.917148 2.186999 1.095657 1.731285 12 H 2.688128 2.510569 1.094202 2.171877 2.447037 13 H 3.382244 4.282320 2.736615 3.542004 4.376303 14 H 3.856988 4.942208 4.681528 5.452324 6.462345 15 H 3.394060 4.285754 5.406231 6.147002 7.213592 16 H 2.146350 2.463934 4.673868 5.327836 6.273188 17 H 3.383339 3.715571 1.093326 2.164841 2.526671 18 B 4.260065 4.553063 2.665715 1.553035 2.077025 19 H 4.650261 5.147747 2.968017 2.403973 2.886286 20 H 5.052064 5.255877 3.738377 2.385112 2.697894 11 12 13 14 15 11 H 0.000000 12 H 2.531088 0.000000 13 H 4.226183 3.658888 0.000000 14 H 5.776013 5.443311 2.464741 0.000000 15 H 6.045825 5.861192 4.286219 2.480002 0.000000 16 H 4.898652 4.747342 4.942803 4.286322 2.480599 17 H 3.079192 1.754985 2.437971 4.715926 5.871261 18 B 2.208605 3.566665 3.435080 5.326259 6.422307 19 H 3.249071 3.986428 2.836665 4.866847 6.392424 20 H 2.627460 4.544520 4.483178 6.127612 7.082017 16 17 18 19 20 16 H 0.000000 17 H 5.487024 0.000000 18 B 6.107428 2.854228 0.000000 19 H 6.492291 2.754475 1.194161 0.000000 20 H 6.713429 4.026545 1.193461 2.049705 0.000000 Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.009428 -1.037945 -0.444644 2 6 0 2.553341 0.241918 -0.392488 3 6 0 1.785101 1.291575 0.099034 4 6 0 0.482091 1.062614 0.531583 5 6 0 -0.078804 -0.215418 0.480435 6 6 0 0.707170 -1.261092 -0.011386 7 1 0 0.295624 -2.264584 -0.049553 8 6 0 -1.506833 -0.463359 0.912779 9 6 0 -2.501092 -0.436593 -0.267402 10 1 0 -3.502543 -0.746212 0.095384 11 1 0 -2.248344 -1.205077 -1.006331 12 1 0 -1.562142 -1.431628 1.419408 13 1 0 -0.105813 1.887422 0.918932 14 1 0 2.201324 2.291002 0.151347 15 1 0 3.568899 0.417730 -0.726720 16 1 0 2.602048 -1.864837 -0.818696 17 1 0 -1.799824 0.292277 1.646628 18 5 0 -2.829856 0.924538 -0.939083 19 1 0 -2.624826 1.961395 -0.383286 20 1 0 -3.377535 0.949630 -1.999162 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3493847 1.0672545 0.9389053 ********************************************************************** 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 -- -10.18175 -10.17584 -10.17471 -10.17434 -10.17256 Alpha occ. eigenvalues -- -10.17243 -10.17188 -10.15871 -6.74629 -0.86308 Alpha occ. eigenvalues -- -0.79188 -0.74923 -0.72962 -0.64460 -0.60996 Alpha occ. eigenvalues -- -0.58292 -0.51687 -0.49289 -0.46493 -0.46007 Alpha occ. eigenvalues -- -0.43742 -0.42603 -0.42041 -0.39840 -0.37746 Alpha occ. eigenvalues -- -0.36399 -0.34644 -0.34009 -0.32622 -0.31800 Alpha occ. eigenvalues -- -0.25782 -0.24936 Alpha virt. eigenvalues -- -0.05552 -0.01728 -0.01410 0.00047 0.01167 Alpha virt. eigenvalues -- 0.01743 0.02610 0.03498 0.03822 0.04656 Alpha virt. eigenvalues -- 0.05184 0.05685 0.06203 0.07204 0.07508 Alpha virt. eigenvalues -- 0.08838 0.09042 0.10048 0.10619 0.11276 Alpha virt. eigenvalues -- 0.11715 0.12181 0.12808 0.13049 0.13924 Alpha virt. eigenvalues -- 0.14459 0.15001 0.16036 0.16139 0.16868 Alpha virt. eigenvalues -- 0.17439 0.17538 0.18663 0.19484 0.19796 Alpha virt. eigenvalues -- 0.20018 0.20569 0.20986 0.21161 0.21666 Alpha virt. eigenvalues -- 0.22048 0.22506 0.22916 0.23541 0.23963 Alpha virt. eigenvalues -- 0.24431 0.25476 0.25792 0.27203 0.27437 Alpha virt. eigenvalues -- 0.28197 0.29577 0.30449 0.32483 0.32641 Alpha virt. eigenvalues -- 0.33693 0.34134 0.35672 0.37684 0.40309 Alpha virt. eigenvalues -- 0.40974 0.42305 0.43570 0.45603 0.47161 Alpha virt. eigenvalues -- 0.48516 0.49779 0.50101 0.50831 0.51715 Alpha virt. eigenvalues -- 0.51879 0.52532 0.53028 0.53471 0.54631 Alpha virt. eigenvalues -- 0.54937 0.55793 0.56546 0.57978 0.59376 Alpha virt. eigenvalues -- 0.61134 0.61780 0.62589 0.63637 0.63912 Alpha virt. eigenvalues -- 0.64235 0.64554 0.65492 0.65702 0.67957 Alpha virt. eigenvalues -- 0.68444 0.69629 0.70660 0.71531 0.72437 Alpha virt. eigenvalues -- 0.73769 0.75129 0.75877 0.77326 0.77815 Alpha virt. eigenvalues -- 0.78048 0.79928 0.80554 0.81173 0.82053 Alpha virt. eigenvalues -- 0.82355 0.83726 0.84241 0.84843 0.86345 Alpha virt. eigenvalues -- 0.86703 0.87999 0.89807 0.89965 0.93758 Alpha virt. eigenvalues -- 0.99252 1.00518 1.01565 1.03691 1.07764 Alpha virt. eigenvalues -- 1.10528 1.11900 1.15588 1.18440 1.18879 Alpha virt. eigenvalues -- 1.20139 1.23352 1.25208 1.27248 1.30114 Alpha virt. eigenvalues -- 1.31190 1.31754 1.32552 1.33493 1.34637 Alpha virt. eigenvalues -- 1.35552 1.37024 1.37518 1.38774 1.40247 Alpha virt. eigenvalues -- 1.43124 1.46883 1.50350 1.51672 1.55003 Alpha virt. eigenvalues -- 1.56670 1.58828 1.59501 1.62097 1.63827 Alpha virt. eigenvalues -- 1.66561 1.68231 1.69839 1.73367 1.74879 Alpha virt. eigenvalues -- 1.76763 1.79070 1.82304 1.85662 1.88603 Alpha virt. eigenvalues -- 1.91191 1.92952 1.95555 1.96118 1.97890 Alpha virt. eigenvalues -- 1.99986 2.00392 2.05270 2.10435 2.13894 Alpha virt. eigenvalues -- 2.16913 2.20751 2.21365 2.22679 2.24303 Alpha virt. eigenvalues -- 2.26155 2.26928 2.33732 2.33968 2.34616 Alpha virt. eigenvalues -- 2.38456 2.41021 2.43871 2.45924 2.54355 Alpha virt. eigenvalues -- 2.59438 2.63575 2.65988 2.66325 2.67028 Alpha virt. eigenvalues -- 2.67420 2.72841 2.74161 2.75088 2.75839 Alpha virt. eigenvalues -- 2.77138 2.79456 2.80478 2.84502 2.84700 Alpha virt. eigenvalues -- 2.86363 2.88926 2.90490 2.93497 2.95529 Alpha virt. eigenvalues -- 2.98255 3.02808 3.05015 3.07742 3.11599 Alpha virt. eigenvalues -- 3.13766 3.16198 3.17475 3.18476 3.19499 Alpha virt. eigenvalues -- 3.25169 3.26445 3.27521 3.30640 3.31166 Alpha virt. eigenvalues -- 3.31595 3.32261 3.33346 3.39425 3.40354 Alpha virt. eigenvalues -- 3.43290 3.43879 3.47480 3.48462 3.50188 Alpha virt. eigenvalues -- 3.53357 3.55741 3.56110 3.56845 3.58592 Alpha virt. eigenvalues -- 3.59345 3.60371 3.63916 3.65419 3.67259 Alpha virt. eigenvalues -- 3.67753 3.69219 3.72784 3.74341 3.75866 Alpha virt. eigenvalues -- 3.77467 3.79707 3.80546 3.86768 3.88699 Alpha virt. eigenvalues -- 3.90749 3.93905 3.94697 3.97212 3.98175 Alpha virt. eigenvalues -- 4.09746 4.11204 4.11864 4.22489 4.23843 Alpha virt. eigenvalues -- 4.31583 4.43586 4.54198 4.58508 4.67247 Alpha virt. eigenvalues -- 4.83270 4.88429 5.30141 14.65562 23.65447 Alpha virt. eigenvalues -- 23.88537 23.99789 24.00799 24.06104 24.09924 Alpha virt. eigenvalues -- 24.11559 24.19082 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.491620 0.234579 0.393904 -0.486002 0.486492 -0.094424 2 C 0.234579 5.150775 0.204850 0.309830 -0.479149 0.245610 3 C 0.393904 0.204850 5.515315 -0.066650 0.465411 -0.476803 4 C -0.486002 0.309830 -0.066650 6.368239 -0.430615 0.029708 5 C 0.486492 -0.479149 0.465411 -0.430615 5.921428 -0.163036 6 C -0.094424 0.245610 -0.476803 0.029708 -0.163036 6.110180 7 H -0.077914 0.027614 -0.014072 0.044828 -0.054759 0.401940 8 C -0.194147 0.047655 -0.164835 0.093199 -0.352985 0.258588 9 C -0.008208 0.019172 -0.029017 0.123149 -0.057216 0.038626 10 H 0.001805 -0.000992 0.002538 -0.010267 0.044481 -0.007734 11 H -0.000989 -0.000464 0.003799 0.027037 0.008866 -0.033727 12 H 0.001685 0.001507 -0.002408 0.040360 -0.069429 -0.031026 13 H -0.011248 0.029873 -0.054108 0.409400 -0.064916 0.036087 14 H 0.025056 -0.069469 0.420142 -0.056253 0.022531 -0.010260 15 H -0.080523 0.432402 -0.076696 0.032464 -0.004506 0.031966 16 H 0.423759 -0.069528 0.026279 -0.011220 0.024120 -0.060825 17 H -0.005380 0.001358 0.007768 -0.006399 -0.114306 0.020353 18 B 0.002225 -0.004079 0.019291 -0.027704 0.019059 0.006162 19 H 0.004397 -0.003850 0.018084 -0.027791 0.042432 -0.010509 20 H -0.000899 0.000402 -0.002868 0.006737 -0.007523 -0.001011 7 8 9 10 11 12 1 C -0.077914 -0.194147 -0.008208 0.001805 -0.000989 0.001685 2 C 0.027614 0.047655 0.019172 -0.000992 -0.000464 0.001507 3 C -0.014072 -0.164835 -0.029017 0.002538 0.003799 -0.002408 4 C 0.044828 0.093199 0.123149 -0.010267 0.027037 0.040360 5 C -0.054759 -0.352985 -0.057216 0.044481 0.008866 -0.069429 6 C 0.401940 0.258588 0.038626 -0.007734 -0.033727 -0.031026 7 H 0.592110 0.009307 -0.004664 -0.000248 0.000841 0.002715 8 C 0.009307 5.768405 0.086448 -0.044853 -0.049943 0.421287 9 C -0.004664 0.086448 5.418510 0.348648 0.388268 -0.026542 10 H -0.000248 -0.044853 0.348648 0.570504 -0.018276 -0.008959 11 H 0.000841 -0.049943 0.388268 -0.018276 0.565220 -0.006327 12 H 0.002715 0.421287 -0.026542 -0.008959 -0.006327 0.596446 13 H -0.000441 -0.012758 -0.000220 -0.000150 0.000120 0.000013 14 H 0.000109 0.002924 0.000225 -0.000001 -0.000001 0.000024 15 H -0.000451 0.001018 -0.000326 0.000000 0.000001 -0.000003 16 H -0.006390 0.001449 0.000230 -0.000002 0.000021 -0.000037 17 H -0.000067 0.477330 -0.061271 -0.002395 0.008466 -0.035009 18 B 0.000438 -0.053342 0.307529 -0.018854 -0.023600 0.006204 19 H 0.000005 -0.009825 -0.084705 0.003711 0.004008 0.000047 20 H -0.000005 0.016237 -0.065926 0.000888 -0.003215 -0.000246 13 14 15 16 17 18 1 C -0.011248 0.025056 -0.080523 0.423759 -0.005380 0.002225 2 C 0.029873 -0.069469 0.432402 -0.069528 0.001358 -0.004079 3 C -0.054108 0.420142 -0.076696 0.026279 0.007768 0.019291 4 C 0.409400 -0.056253 0.032464 -0.011220 -0.006399 -0.027704 5 C -0.064916 0.022531 -0.004506 0.024120 -0.114306 0.019059 6 C 0.036087 -0.010260 0.031966 -0.060825 0.020353 0.006162 7 H -0.000441 0.000109 -0.000451 -0.006390 -0.000067 0.000438 8 C -0.012758 0.002924 0.001018 0.001449 0.477330 -0.053342 9 C -0.000220 0.000225 -0.000326 0.000230 -0.061271 0.307529 10 H -0.000150 -0.000001 0.000000 -0.000002 -0.002395 -0.018854 11 H 0.000120 -0.000001 0.000001 0.000021 0.008466 -0.023600 12 H 0.000013 0.000024 -0.000003 -0.000037 -0.035009 0.006204 13 H 0.584126 -0.006198 -0.000438 0.000109 0.004546 -0.000745 14 H -0.006198 0.594589 -0.005727 -0.000434 -0.000055 -0.000138 15 H -0.000438 -0.005727 0.595069 -0.005662 -0.000004 0.000010 16 H 0.000109 -0.000434 -0.005662 0.595791 0.000025 -0.000050 17 H 0.004546 -0.000055 -0.000004 0.000025 0.589628 0.003776 18 B -0.000745 -0.000138 0.000010 -0.000050 0.003776 3.744736 19 H 0.000140 -0.000005 0.000001 -0.000000 0.001555 0.455145 20 H 0.000014 -0.000000 -0.000000 0.000000 0.000042 0.448947 19 20 1 C 0.004397 -0.000899 2 C -0.003850 0.000402 3 C 0.018084 -0.002868 4 C -0.027791 0.006737 5 C 0.042432 -0.007523 6 C -0.010509 -0.001011 7 H 0.000005 -0.000005 8 C -0.009825 0.016237 9 C -0.084705 -0.065926 10 H 0.003711 0.000888 11 H 0.004008 -0.003215 12 H 0.000047 -0.000246 13 H 0.000140 0.000014 14 H -0.000005 -0.000000 15 H 0.000001 -0.000000 16 H -0.000000 0.000000 17 H 0.001555 0.000042 18 B 0.455145 0.448947 19 H 0.663908 -0.020637 20 H -0.020637 0.654370 Mulliken charges: 1 1 C -0.105788 2 C -0.078096 3 C -0.189926 4 C -0.362051 5 C 0.763620 6 C -0.289866 7 H 0.079105 8 C -0.301160 9 C -0.392708 10 H 0.140155 11 H 0.129896 12 H 0.109700 13 H 0.086795 14 H 0.082942 15 H 0.081405 16 H 0.082366 17 H 0.110040 18 B 0.114989 19 H -0.036110 20 H -0.025307 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.023423 2 C 0.003309 3 C -0.106985 4 C -0.275256 5 C 0.763620 6 C -0.210761 8 C -0.081420 9 C -0.122657 18 B 0.053572 Electronic spatial extent (au): = 1329.0994 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2400 Y= -0.6027 Z= 0.3164 Tot= 0.7218 Quadrupole moment (field-independent basis, Debye-Ang): XX= -53.1196 YY= -53.9460 ZZ= -59.5290 XY= 2.3617 XZ= -4.0130 YZ= 1.7737 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.4119 YY= 1.5855 ZZ= -3.9974 XY= 2.3617 XZ= -4.0130 YZ= 1.7737 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 16.5275 YYY= -8.6944 ZZZ= 7.1423 XYY= 11.7677 XXY= -5.9757 XXZ= 2.7996 XZZ= 3.3644 YZZ= -2.8057 YYZ= 3.1251 XYZ= -0.6021 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1305.2695 YYYY= -392.4225 ZZZZ= -226.6720 XXXY= 35.4930 XXXZ= -66.5319 YYYX= 28.3516 YYYZ= 14.9361 ZZZX= -23.5998 ZZZY= 7.1157 XXYY= -297.2218 XXZZ= -287.1349 YYZZ= -107.0281 XXYZ= 13.3507 YYXZ= -13.4564 ZZXY= 7.1404 N-N= 3.940345815991D+02 E-N=-1.567035689362D+03 KE= 3.348238791234D+02 B after Tr= -0.004150 0.090391 0.081338 Rot= 0.990988 -0.133563 -0.007821 0.006546 Ang= -15.40 deg. Final structure in terms of initial Z-matrix: C C,1,B1 C,2,B2,1,A1 C,3,B3,2,A2,1,D1,0 C,4,B4,3,A3,2,D2,0 C,1,B5,2,A4,3,D3,0 H,6,B6,1,A5,2,D4,0 C,5,B7,6,A6,1,D5,0 C,8,B8,5,A7,6,D6,0 H,9,B9,8,A8,5,D7,0 H,9,B10,8,A9,5,D8,0 H,8,B11,5,A10,6,D9,0 H,4,B12,5,A11,6,D10,0 H,3,B13,4,A12,5,D11,0 H,2,B14,1,A13,6,D12,0 H,1,B15,2,A14,3,D13,0 H,8,B16,2,A15,3,D14,0 B,9,B17,2,A16,3,D15,0 H,18,B18,1,A17,2,D16,0 H,18,B19,19,A18,1,D17,0 Variables: B1=1.39162143 B2=1.39052709 B3=1.39189002 B4=1.39663288 B5=1.39046143 B6=1.085275 B7=1.51250255 B8=1.54340348 B9=1.10922608 B10=1.09565664 B11=1.09420231 B12=1.08442525 B13=1.08389724 B14=1.08350345 B15=1.08391081 B16=1.09332642 B17=1.55303536 B18=1.19416061 B19=1.19346059 A1=119.44267313 A2=120.19062371 A3=121.00455824 A4=120.13062875 A5=119.51072555 A6=120.59281372 A7=112.75562062 A8=109.06704611 A9=110.78926494 A10=108.97381269 A11=119.4302167 A12=119.74649056 A13=120.26559458 A14=120.05643877 A15=109.97531979 A16=94.73627817 A17=97.04086631 A18=118.29081255 D1=-0.16186462 D2=-0.08305597 D3=0.1690897 D4=-179.54114566 D5=178.28748397 D6=-83.44033308 D7=173.12491567 D8=59.85968127 D9=38.59630122 D10=-179.38329092 D11=-179.77051296 D12=179.81400031 D13=-179.52077482 D14=-25.17817956 D15=48.48079043 D16=-26.81646396 D17=-130.97541262 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-2\FOpt\RB3LYP\6-311+G(2d,p)\C8H11B1\ESSELMAN\02-Sep -2026\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ\\C8H11B Markovnikov BH3 styre ne product\\0,1\C,0.347318315,-0.7845584817,0.3603512356\C,0.125865153 ,0.0603197384,1.4437484395\C,1.0459096701,1.063639062,1.7273573462\C,2 .1799044695,1.2177908181,0.9351131504\C,2.417956935,0.3742155057,-0.15 22208036\C,1.4818891638,-0.6262586611,-0.4277307082\H,1.6408134924,-1. 2860029939,-1.2746677221\C,3.6674307235,0.5120577412,-0.9933383595\C,4 .7969493596,-0.4393422844,-0.544874391\H,5.63198762,-0.3787784065,-1.2 724907847\H,4.4748219288,-1.484405239,-0.6122599825\H,3.4150269803,0.3 169291106,-2.039997742\H,2.8875662921,2.0076386485,1.1616816298\H,0.87 94959974,1.7322322848,2.5640907651\H,-0.7590122965,-0.0591563307,2.057 5049788\H,-0.3672716788,-1.5650134437,0.1255878706\H,4.0258247481,1.54 37839471,-0.9437659262\B,5.5362355741,-0.1477614183,0.7894251691\H,5.5 096663974,0.9336618482,1.2952288424\H,6.2194734964,-0.9892070971,1.288 9282152\\Version=ES64L-G16RevC.01\State=1-A\HF=-336.4047185\RMSD=4.026 e-09\RMSF=1.825e-06\Dipole=0.0157773,-0.0503844,-0.2790354\Quadrupole= -0.0602895,-0.2250115,0.285301,1.8417345,-3.5915899,2.0206745\PG=C01 [ X(C8H11B1)]\\@ The archive entry for this job was punched. The hours that make us happy make us wise. -- John Masefield Job cpu time: 0 days 3 hours 59 minutes 27.8 seconds. Elapsed time: 0 days 0 hours 15 minutes 11.6 seconds. File lengths (MBytes): RWF= 63 Int= 0 D2E= 0 Chk= 8 Scr= 1 Normal termination of Gaussian 16 at Wed Sep 2 03:44:52 2026. 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-1704971/395864/Gau-62911.chk" -------------------------------------- C8H11B Markovnikov BH3 styrene product -------------------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,0.347318315,-0.7845584817,0.3603512356 C,0,0.125865153,0.0603197384,1.4437484395 C,0,1.0459096701,1.063639062,1.7273573462 C,0,2.1799044695,1.2177908181,0.9351131504 C,0,2.417956935,0.3742155057,-0.1522208036 C,0,1.4818891638,-0.6262586611,-0.4277307082 H,0,1.6408134924,-1.2860029939,-1.2746677221 C,0,3.6674307235,0.5120577412,-0.9933383595 C,0,4.7969493596,-0.4393422844,-0.544874391 H,0,5.63198762,-0.3787784065,-1.2724907847 H,0,4.4748219288,-1.484405239,-0.6122599825 H,0,3.4150269803,0.3169291106,-2.039997742 H,0,2.8875662921,2.0076386485,1.1616816298 H,0,0.8794959974,1.7322322848,2.5640907651 H,0,-0.7590122965,-0.0591563307,2.0575049788 H,0,-0.3672716788,-1.5650134437,0.1255878706 H,0,4.0258247481,1.5437839471,-0.9437659262 B,0,5.5362355741,-0.1477614183,0.7894251691 H,0,5.5096663974,0.9336618482,1.2952288424 H,0,6.2194734964,-0.9892070971,1.2889282152 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3916 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3905 calculate D2E/DX2 analytically ! ! R3 R(1,16) 1.0839 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.3905 calculate D2E/DX2 analytically ! ! R5 R(2,15) 1.0835 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.3919 calculate D2E/DX2 analytically ! ! R7 R(3,14) 1.0839 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.3966 calculate D2E/DX2 analytically ! ! R9 R(4,13) 1.0844 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3975 calculate D2E/DX2 analytically ! ! R11 R(5,8) 1.5125 calculate D2E/DX2 analytically ! ! R12 R(6,7) 1.0853 calculate D2E/DX2 analytically ! ! R13 R(8,9) 1.5434 calculate D2E/DX2 analytically ! ! R14 R(8,12) 1.0942 calculate D2E/DX2 analytically ! ! R15 R(8,17) 1.0933 calculate D2E/DX2 analytically ! ! R16 R(9,10) 1.1092 calculate D2E/DX2 analytically ! ! R17 R(9,11) 1.0957 calculate D2E/DX2 analytically ! ! R18 R(9,18) 1.553 calculate D2E/DX2 analytically ! ! R19 R(18,19) 1.1942 calculate D2E/DX2 analytically ! ! R20 R(18,20) 1.1935 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.1306 calculate D2E/DX2 analytically ! ! A2 A(2,1,16) 120.0564 calculate D2E/DX2 analytically ! ! A3 A(6,1,16) 119.8122 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 119.4427 calculate D2E/DX2 analytically ! ! A5 A(1,2,15) 120.2656 calculate D2E/DX2 analytically ! ! A6 A(3,2,15) 120.2908 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 120.1906 calculate D2E/DX2 analytically ! ! A8 A(2,3,14) 120.0621 calculate D2E/DX2 analytically ! ! A9 A(4,3,14) 119.7465 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 121.0046 calculate D2E/DX2 analytically ! ! A11 A(3,4,13) 119.5645 calculate D2E/DX2 analytically ! ! A12 A(5,4,13) 119.4302 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 118.1459 calculate D2E/DX2 analytically ! ! A14 A(4,5,8) 121.246 calculate D2E/DX2 analytically ! ! A15 A(6,5,8) 120.5928 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 121.0847 calculate D2E/DX2 analytically ! ! A17 A(1,6,7) 119.5107 calculate D2E/DX2 analytically ! ! A18 A(5,6,7) 119.4034 calculate D2E/DX2 analytically ! ! A19 A(5,8,9) 112.7556 calculate D2E/DX2 analytically ! ! A20 A(5,8,12) 108.9738 calculate D2E/DX2 analytically ! ! A21 A(5,8,17) 109.3648 calculate D2E/DX2 analytically ! ! A22 A(9,8,12) 109.6839 calculate D2E/DX2 analytically ! ! A23 A(9,8,17) 109.1855 calculate D2E/DX2 analytically ! ! A24 A(12,8,17) 106.6945 calculate D2E/DX2 analytically ! ! A25 A(8,9,10) 109.067 calculate D2E/DX2 analytically ! ! A26 A(8,9,11) 110.7893 calculate D2E/DX2 analytically ! ! A27 A(8,9,18) 118.8346 calculate D2E/DX2 analytically ! ! A28 A(10,9,11) 103.4776 calculate D2E/DX2 analytically ! ! A29 A(10,9,18) 101.2429 calculate D2E/DX2 analytically ! ! A30 A(11,9,18) 111.8312 calculate D2E/DX2 analytically ! ! A31 A(9,18,19) 121.5566 calculate D2E/DX2 analytically ! ! A32 A(9,18,20) 119.9822 calculate D2E/DX2 analytically ! ! A33 A(19,18,20) 118.2908 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.1691 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,15) 179.814 calculate D2E/DX2 analytically ! ! D3 D(16,1,2,3) -179.5208 calculate D2E/DX2 analytically ! ! D4 D(16,1,2,15) 0.1241 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 0.0683 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,7) -179.5411 calculate D2E/DX2 analytically ! ! D7 D(16,1,6,5) 179.759 calculate D2E/DX2 analytically ! ! D8 D(16,1,6,7) 0.1495 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) -0.1619 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,14) 179.5246 calculate D2E/DX2 analytically ! ! D11 D(15,2,3,4) -179.8067 calculate D2E/DX2 analytically ! ! D12 D(15,2,3,14) -0.1202 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) -0.0831 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,13) 179.613 calculate D2E/DX2 analytically ! ! D15 D(14,3,4,5) -179.7705 calculate D2E/DX2 analytically ! ! D16 D(14,3,4,13) -0.0744 calculate D2E/DX2 analytically ! ! D17 D(3,4,5,6) 0.3132 calculate D2E/DX2 analytically ! ! D18 D(3,4,5,8) -178.2707 calculate D2E/DX2 analytically ! ! D19 D(13,4,5,6) -179.3833 calculate D2E/DX2 analytically ! ! D20 D(13,4,5,8) 2.0328 calculate D2E/DX2 analytically ! ! D21 D(4,5,6,1) -0.3061 calculate D2E/DX2 analytically ! ! D22 D(4,5,6,7) 179.3038 calculate D2E/DX2 analytically ! ! D23 D(8,5,6,1) 178.2875 calculate D2E/DX2 analytically ! ! D24 D(8,5,6,7) -2.1026 calculate D2E/DX2 analytically ! ! D25 D(4,5,8,9) 95.1091 calculate D2E/DX2 analytically ! ! D26 D(4,5,8,12) -142.8543 calculate D2E/DX2 analytically ! ! D27 D(4,5,8,17) -26.5698 calculate D2E/DX2 analytically ! ! D28 D(6,5,8,9) -83.4403 calculate D2E/DX2 analytically ! ! D29 D(6,5,8,12) 38.5963 calculate D2E/DX2 analytically ! ! D30 D(6,5,8,17) 154.8808 calculate D2E/DX2 analytically ! ! D31 D(5,8,9,10) 173.1249 calculate D2E/DX2 analytically ! ! D32 D(5,8,9,11) 59.8597 calculate D2E/DX2 analytically ! ! D33 D(5,8,9,18) -71.6757 calculate D2E/DX2 analytically ! ! D34 D(12,8,9,10) 51.4894 calculate D2E/DX2 analytically ! ! D35 D(12,8,9,11) -61.7758 calculate D2E/DX2 analytically ! ! D36 D(12,8,9,18) 166.6889 calculate D2E/DX2 analytically ! ! D37 D(17,8,9,10) -65.0948 calculate D2E/DX2 analytically ! ! D38 D(17,8,9,11) -178.36 calculate D2E/DX2 analytically ! ! D39 D(17,8,9,18) 50.1046 calculate D2E/DX2 analytically ! ! D40 D(8,9,18,19) -19.4576 calculate D2E/DX2 analytically ! ! D41 D(8,9,18,20) 165.3677 calculate D2E/DX2 analytically ! ! D42 D(10,9,18,19) 99.8596 calculate D2E/DX2 analytically ! ! D43 D(10,9,18,20) -75.3151 calculate D2E/DX2 analytically ! ! D44 D(11,9,18,19) -150.5303 calculate D2E/DX2 analytically ! ! D45 D(11,9,18,20) 34.2949 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 0.347318 -0.784558 0.360351 2 6 0 0.125865 0.060320 1.443748 3 6 0 1.045910 1.063639 1.727357 4 6 0 2.179904 1.217791 0.935113 5 6 0 2.417957 0.374216 -0.152221 6 6 0 1.481889 -0.626259 -0.427731 7 1 0 1.640813 -1.286003 -1.274668 8 6 0 3.667431 0.512058 -0.993338 9 6 0 4.796949 -0.439342 -0.544874 10 1 0 5.631988 -0.378778 -1.272491 11 1 0 4.474822 -1.484405 -0.612260 12 1 0 3.415027 0.316929 -2.039998 13 1 0 2.887566 2.007639 1.161682 14 1 0 0.879496 1.732232 2.564091 15 1 0 -0.759012 -0.059156 2.057505 16 1 0 -0.367272 -1.565013 0.125588 17 1 0 4.025825 1.543784 -0.943766 18 5 0 5.536236 -0.147761 0.789425 19 1 0 5.509666 0.933662 1.295229 20 1 0 6.219473 -0.989207 1.288928 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391621 0.000000 3 C 2.402617 1.390527 0.000000 4 C 2.774550 2.411955 1.391890 0.000000 5 C 2.427557 2.810575 2.427063 1.396633 0.000000 6 C 1.390461 2.410939 2.773128 2.396891 1.397525 7 H 2.144263 3.390787 3.858352 3.382711 2.149457 8 C 3.812720 4.322748 3.818219 2.535689 1.512503 9 C 4.553880 5.101305 4.635978 3.432984 2.544731 10 H 5.546040 6.155335 5.666725 4.397661 3.485972 11 H 4.297912 5.052402 4.870706 3.868187 2.810125 12 H 4.047936 4.798012 4.512567 3.344901 2.135681 13 H 3.858932 3.390959 2.145419 1.084425 2.148242 14 H 3.387317 2.149050 1.083897 2.146923 3.404324 15 H 2.151861 1.083503 2.151142 3.395230 3.894077 16 H 1.083911 2.149986 3.387117 3.858424 3.405185 17 H 4.544591 4.807346 4.030550 2.654031 2.140017 18 B 5.245424 5.453764 4.744495 3.626419 3.298912 19 H 5.520518 5.456198 4.486508 3.361209 3.459300 20 H 5.948642 6.185268 5.583203 4.616724 4.288048 6 7 8 9 10 6 C 0.000000 7 H 1.085275 0.000000 8 C 2.528294 2.723848 0.000000 9 C 3.322391 3.348227 1.543403 0.000000 10 H 4.242427 4.092986 2.175086 1.109226 0.000000 11 H 3.118992 2.917148 2.186999 1.095657 1.731285 12 H 2.688128 2.510569 1.094202 2.171877 2.447037 13 H 3.382244 4.282320 2.736615 3.542004 4.376303 14 H 3.856988 4.942208 4.681528 5.452324 6.462345 15 H 3.394060 4.285754 5.406231 6.147002 7.213592 16 H 2.146350 2.463934 4.673868 5.327836 6.273188 17 H 3.383339 3.715571 1.093326 2.164841 2.526671 18 B 4.260065 4.553063 2.665715 1.553035 2.077025 19 H 4.650261 5.147747 2.968017 2.403973 2.886286 20 H 5.052064 5.255877 3.738377 2.385112 2.697894 11 12 13 14 15 11 H 0.000000 12 H 2.531088 0.000000 13 H 4.226183 3.658888 0.000000 14 H 5.776013 5.443311 2.464741 0.000000 15 H 6.045825 5.861192 4.286219 2.480002 0.000000 16 H 4.898652 4.747342 4.942803 4.286322 2.480599 17 H 3.079192 1.754985 2.437971 4.715926 5.871261 18 B 2.208605 3.566665 3.435080 5.326259 6.422307 19 H 3.249071 3.986428 2.836665 4.866847 6.392424 20 H 2.627460 4.544520 4.483178 6.127612 7.082017 16 17 18 19 20 16 H 0.000000 17 H 5.487024 0.000000 18 B 6.107428 2.854228 0.000000 19 H 6.492291 2.754475 1.194161 0.000000 20 H 6.713429 4.026545 1.193461 2.049705 0.000000 Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.009428 -1.037945 -0.444644 2 6 0 2.553341 0.241918 -0.392488 3 6 0 1.785101 1.291575 0.099034 4 6 0 0.482091 1.062614 0.531583 5 6 0 -0.078804 -0.215418 0.480435 6 6 0 0.707170 -1.261092 -0.011386 7 1 0 0.295624 -2.264584 -0.049553 8 6 0 -1.506833 -0.463359 0.912779 9 6 0 -2.501092 -0.436593 -0.267402 10 1 0 -3.502543 -0.746212 0.095384 11 1 0 -2.248344 -1.205077 -1.006331 12 1 0 -1.562142 -1.431628 1.419408 13 1 0 -0.105813 1.887422 0.918932 14 1 0 2.201324 2.291002 0.151347 15 1 0 3.568899 0.417730 -0.726720 16 1 0 2.602048 -1.864837 -0.818696 17 1 0 -1.799824 0.292277 1.646628 18 5 0 -2.829856 0.924538 -0.939083 19 1 0 -2.624826 1.961395 -0.383286 20 1 0 -3.377535 0.949630 -1.999162 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3493847 1.0672545 0.9389053 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 327 symmetry adapted cartesian basis functions of A symmetry. There are 309 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 394.0345815991 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+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= 2.41D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395864/Gau-62911.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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) = -336.404718485 A.U. after 1 cycles NFock= 1 Conv=0.10D-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 0.16289575D+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 canonical form, NReq=1165441400. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 60 vectors produced by pass 0 Test12= 1.41D-14 1.59D-09 XBig12= 1.26D+02 6.08D+00. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 1.41D-14 1.59D-09 XBig12= 2.64D+01 1.15D+00. 60 vectors produced by pass 2 Test12= 1.41D-14 1.59D-09 XBig12= 2.89D-01 8.46D-02. 60 vectors produced by pass 3 Test12= 1.41D-14 1.59D-09 XBig12= 7.29D-04 3.69D-03. 60 vectors produced by pass 4 Test12= 1.41D-14 1.59D-09 XBig12= 1.40D-06 1.43D-04. 46 vectors produced by pass 5 Test12= 1.41D-14 1.59D-09 XBig12= 1.51D-09 3.68D-06. 10 vectors produced by pass 6 Test12= 1.41D-14 1.59D-09 XBig12= 1.63D-12 1.63D-07. 3 vectors produced by pass 7 Test12= 1.41D-14 1.59D-09 XBig12= 1.73D-15 5.42D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 359 with 63 vectors. Isotropic polarizability for W= 0.000000 106.47 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -10.18175 -10.17584 -10.17471 -10.17434 -10.17256 Alpha occ. eigenvalues -- -10.17243 -10.17188 -10.15871 -6.74629 -0.86308 Alpha occ. eigenvalues -- -0.79188 -0.74923 -0.72962 -0.64460 -0.60996 Alpha occ. eigenvalues -- -0.58292 -0.51687 -0.49289 -0.46493 -0.46007 Alpha occ. eigenvalues -- -0.43742 -0.42603 -0.42041 -0.39840 -0.37746 Alpha occ. eigenvalues -- -0.36399 -0.34644 -0.34009 -0.32622 -0.31800 Alpha occ. eigenvalues -- -0.25782 -0.24936 Alpha virt. eigenvalues -- -0.05552 -0.01728 -0.01410 0.00047 0.01167 Alpha virt. eigenvalues -- 0.01743 0.02610 0.03498 0.03822 0.04656 Alpha virt. eigenvalues -- 0.05184 0.05685 0.06203 0.07204 0.07508 Alpha virt. eigenvalues -- 0.08838 0.09042 0.10048 0.10619 0.11276 Alpha virt. eigenvalues -- 0.11715 0.12181 0.12808 0.13049 0.13924 Alpha virt. eigenvalues -- 0.14459 0.15001 0.16036 0.16139 0.16868 Alpha virt. eigenvalues -- 0.17439 0.17538 0.18663 0.19484 0.19796 Alpha virt. eigenvalues -- 0.20018 0.20569 0.20986 0.21161 0.21666 Alpha virt. eigenvalues -- 0.22048 0.22506 0.22916 0.23541 0.23963 Alpha virt. eigenvalues -- 0.24431 0.25476 0.25792 0.27203 0.27437 Alpha virt. eigenvalues -- 0.28197 0.29577 0.30449 0.32483 0.32641 Alpha virt. eigenvalues -- 0.33693 0.34134 0.35672 0.37684 0.40309 Alpha virt. eigenvalues -- 0.40974 0.42305 0.43570 0.45603 0.47161 Alpha virt. eigenvalues -- 0.48516 0.49779 0.50101 0.50831 0.51715 Alpha virt. eigenvalues -- 0.51879 0.52532 0.53028 0.53471 0.54631 Alpha virt. eigenvalues -- 0.54937 0.55793 0.56546 0.57978 0.59376 Alpha virt. eigenvalues -- 0.61134 0.61780 0.62589 0.63637 0.63912 Alpha virt. eigenvalues -- 0.64235 0.64554 0.65492 0.65702 0.67957 Alpha virt. eigenvalues -- 0.68444 0.69629 0.70660 0.71531 0.72437 Alpha virt. eigenvalues -- 0.73769 0.75129 0.75877 0.77326 0.77815 Alpha virt. eigenvalues -- 0.78048 0.79928 0.80554 0.81173 0.82053 Alpha virt. eigenvalues -- 0.82355 0.83726 0.84241 0.84843 0.86345 Alpha virt. eigenvalues -- 0.86703 0.87999 0.89807 0.89965 0.93758 Alpha virt. eigenvalues -- 0.99252 1.00518 1.01565 1.03691 1.07764 Alpha virt. eigenvalues -- 1.10528 1.11900 1.15588 1.18440 1.18879 Alpha virt. eigenvalues -- 1.20139 1.23352 1.25208 1.27248 1.30114 Alpha virt. eigenvalues -- 1.31190 1.31754 1.32552 1.33493 1.34637 Alpha virt. eigenvalues -- 1.35552 1.37024 1.37518 1.38774 1.40247 Alpha virt. eigenvalues -- 1.43124 1.46883 1.50350 1.51672 1.55003 Alpha virt. eigenvalues -- 1.56670 1.58828 1.59501 1.62097 1.63827 Alpha virt. eigenvalues -- 1.66561 1.68231 1.69839 1.73367 1.74879 Alpha virt. eigenvalues -- 1.76763 1.79070 1.82304 1.85662 1.88603 Alpha virt. eigenvalues -- 1.91191 1.92952 1.95555 1.96118 1.97890 Alpha virt. eigenvalues -- 1.99986 2.00392 2.05270 2.10435 2.13894 Alpha virt. eigenvalues -- 2.16913 2.20751 2.21365 2.22679 2.24303 Alpha virt. eigenvalues -- 2.26155 2.26928 2.33732 2.33968 2.34616 Alpha virt. eigenvalues -- 2.38456 2.41021 2.43871 2.45924 2.54355 Alpha virt. eigenvalues -- 2.59438 2.63575 2.65988 2.66325 2.67028 Alpha virt. eigenvalues -- 2.67420 2.72841 2.74161 2.75088 2.75839 Alpha virt. eigenvalues -- 2.77138 2.79456 2.80478 2.84502 2.84700 Alpha virt. eigenvalues -- 2.86363 2.88926 2.90490 2.93497 2.95529 Alpha virt. eigenvalues -- 2.98255 3.02808 3.05015 3.07742 3.11599 Alpha virt. eigenvalues -- 3.13766 3.16198 3.17475 3.18476 3.19499 Alpha virt. eigenvalues -- 3.25169 3.26445 3.27521 3.30640 3.31166 Alpha virt. eigenvalues -- 3.31595 3.32261 3.33346 3.39425 3.40354 Alpha virt. eigenvalues -- 3.43290 3.43879 3.47480 3.48462 3.50188 Alpha virt. eigenvalues -- 3.53357 3.55741 3.56110 3.56845 3.58592 Alpha virt. eigenvalues -- 3.59345 3.60371 3.63916 3.65419 3.67259 Alpha virt. eigenvalues -- 3.67753 3.69219 3.72784 3.74341 3.75866 Alpha virt. eigenvalues -- 3.77467 3.79707 3.80546 3.86768 3.88699 Alpha virt. eigenvalues -- 3.90749 3.93905 3.94697 3.97212 3.98175 Alpha virt. eigenvalues -- 4.09746 4.11204 4.11864 4.22489 4.23843 Alpha virt. eigenvalues -- 4.31583 4.43586 4.54198 4.58508 4.67247 Alpha virt. eigenvalues -- 4.83270 4.88429 5.30141 14.65562 23.65447 Alpha virt. eigenvalues -- 23.88537 23.99789 24.00799 24.06104 24.09924 Alpha virt. eigenvalues -- 24.11559 24.19082 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.491620 0.234579 0.393904 -0.486002 0.486492 -0.094424 2 C 0.234579 5.150775 0.204850 0.309830 -0.479149 0.245610 3 C 0.393904 0.204850 5.515315 -0.066650 0.465411 -0.476803 4 C -0.486002 0.309830 -0.066650 6.368239 -0.430615 0.029708 5 C 0.486492 -0.479149 0.465411 -0.430615 5.921428 -0.163036 6 C -0.094424 0.245610 -0.476803 0.029708 -0.163036 6.110180 7 H -0.077914 0.027614 -0.014072 0.044828 -0.054759 0.401940 8 C -0.194147 0.047655 -0.164835 0.093199 -0.352985 0.258588 9 C -0.008208 0.019172 -0.029017 0.123149 -0.057216 0.038626 10 H 0.001805 -0.000992 0.002538 -0.010267 0.044481 -0.007734 11 H -0.000989 -0.000464 0.003799 0.027037 0.008866 -0.033727 12 H 0.001685 0.001507 -0.002408 0.040360 -0.069429 -0.031026 13 H -0.011248 0.029873 -0.054108 0.409400 -0.064916 0.036087 14 H 0.025056 -0.069469 0.420142 -0.056253 0.022531 -0.010260 15 H -0.080523 0.432402 -0.076696 0.032464 -0.004506 0.031966 16 H 0.423759 -0.069528 0.026279 -0.011220 0.024120 -0.060825 17 H -0.005380 0.001358 0.007768 -0.006399 -0.114306 0.020353 18 B 0.002225 -0.004079 0.019291 -0.027704 0.019059 0.006162 19 H 0.004397 -0.003850 0.018084 -0.027791 0.042432 -0.010509 20 H -0.000899 0.000402 -0.002868 0.006737 -0.007523 -0.001011 7 8 9 10 11 12 1 C -0.077914 -0.194147 -0.008208 0.001805 -0.000989 0.001685 2 C 0.027614 0.047655 0.019172 -0.000992 -0.000464 0.001507 3 C -0.014072 -0.164835 -0.029017 0.002538 0.003799 -0.002408 4 C 0.044828 0.093199 0.123149 -0.010267 0.027037 0.040360 5 C -0.054759 -0.352985 -0.057216 0.044481 0.008866 -0.069429 6 C 0.401940 0.258588 0.038626 -0.007734 -0.033727 -0.031026 7 H 0.592110 0.009307 -0.004664 -0.000248 0.000841 0.002715 8 C 0.009307 5.768405 0.086448 -0.044853 -0.049943 0.421287 9 C -0.004664 0.086448 5.418510 0.348648 0.388268 -0.026542 10 H -0.000248 -0.044853 0.348648 0.570504 -0.018276 -0.008959 11 H 0.000841 -0.049943 0.388268 -0.018276 0.565220 -0.006327 12 H 0.002715 0.421287 -0.026542 -0.008959 -0.006327 0.596446 13 H -0.000441 -0.012758 -0.000221 -0.000150 0.000120 0.000013 14 H 0.000109 0.002924 0.000225 -0.000001 -0.000001 0.000024 15 H -0.000451 0.001018 -0.000326 0.000000 0.000001 -0.000003 16 H -0.006390 0.001449 0.000230 -0.000002 0.000021 -0.000037 17 H -0.000067 0.477330 -0.061271 -0.002395 0.008466 -0.035009 18 B 0.000438 -0.053342 0.307529 -0.018854 -0.023600 0.006204 19 H 0.000005 -0.009825 -0.084705 0.003711 0.004008 0.000047 20 H -0.000005 0.016237 -0.065926 0.000888 -0.003215 -0.000246 13 14 15 16 17 18 1 C -0.011248 0.025056 -0.080523 0.423759 -0.005380 0.002225 2 C 0.029873 -0.069469 0.432402 -0.069528 0.001358 -0.004079 3 C -0.054108 0.420142 -0.076696 0.026279 0.007768 0.019291 4 C 0.409400 -0.056253 0.032464 -0.011220 -0.006399 -0.027704 5 C -0.064916 0.022531 -0.004506 0.024120 -0.114306 0.019059 6 C 0.036087 -0.010260 0.031966 -0.060825 0.020353 0.006162 7 H -0.000441 0.000109 -0.000451 -0.006390 -0.000067 0.000438 8 C -0.012758 0.002924 0.001018 0.001449 0.477330 -0.053342 9 C -0.000221 0.000225 -0.000326 0.000230 -0.061271 0.307529 10 H -0.000150 -0.000001 0.000000 -0.000002 -0.002395 -0.018854 11 H 0.000120 -0.000001 0.000001 0.000021 0.008466 -0.023600 12 H 0.000013 0.000024 -0.000003 -0.000037 -0.035009 0.006204 13 H 0.584126 -0.006198 -0.000438 0.000109 0.004546 -0.000745 14 H -0.006198 0.594589 -0.005727 -0.000434 -0.000055 -0.000138 15 H -0.000438 -0.005727 0.595068 -0.005662 -0.000004 0.000010 16 H 0.000109 -0.000434 -0.005662 0.595790 0.000025 -0.000050 17 H 0.004546 -0.000055 -0.000004 0.000025 0.589628 0.003776 18 B -0.000745 -0.000138 0.000010 -0.000050 0.003776 3.744736 19 H 0.000140 -0.000005 0.000001 -0.000000 0.001555 0.455145 20 H 0.000014 -0.000000 -0.000000 0.000000 0.000042 0.448947 19 20 1 C 0.004397 -0.000899 2 C -0.003850 0.000402 3 C 0.018084 -0.002868 4 C -0.027791 0.006737 5 C 0.042432 -0.007523 6 C -0.010509 -0.001011 7 H 0.000005 -0.000005 8 C -0.009825 0.016237 9 C -0.084705 -0.065926 10 H 0.003711 0.000888 11 H 0.004008 -0.003215 12 H 0.000047 -0.000246 13 H 0.000140 0.000014 14 H -0.000005 -0.000000 15 H 0.000001 -0.000000 16 H -0.000000 0.000000 17 H 0.001555 0.000042 18 B 0.455145 0.448947 19 H 0.663908 -0.020637 20 H -0.020637 0.654370 Mulliken charges: 1 1 C -0.105789 2 C -0.078095 3 C -0.189926 4 C -0.362051 5 C 0.763621 6 C -0.289866 7 H 0.079105 8 C -0.301160 9 C -0.392708 10 H 0.140155 11 H 0.129896 12 H 0.109700 13 H 0.086795 14 H 0.082942 15 H 0.081405 16 H 0.082366 17 H 0.110040 18 B 0.114989 19 H -0.036110 20 H -0.025307 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.023423 2 C 0.003309 3 C -0.106985 4 C -0.275256 5 C 0.763621 6 C -0.210762 8 C -0.081420 9 C -0.122657 18 B 0.053572 APT charges: 1 1 C -0.009293 2 C -0.060349 3 C -0.003682 4 C -0.081730 5 C 0.052960 6 C -0.070486 7 H 0.027748 8 C 0.129275 9 C -0.171649 10 H -0.024506 11 H -0.004045 12 H -0.054286 13 H 0.034006 14 H 0.025914 15 H 0.029872 16 H 0.024886 17 H -0.032369 18 B 0.562720 19 H -0.183253 20 H -0.191733 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.015593 2 C -0.030477 3 C 0.022232 4 C -0.047725 5 C 0.052960 6 C -0.042738 8 C 0.042620 9 C -0.200199 18 B 0.187734 Electronic spatial extent (au): = 1329.0994 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2400 Y= -0.6027 Z= 0.3164 Tot= 0.7218 Quadrupole moment (field-independent basis, Debye-Ang): XX= -53.1196 YY= -53.9460 ZZ= -59.5290 XY= 2.3617 XZ= -4.0130 YZ= 1.7737 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.4119 YY= 1.5855 ZZ= -3.9974 XY= 2.3617 XZ= -4.0130 YZ= 1.7737 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 16.5275 YYY= -8.6944 ZZZ= 7.1423 XYY= 11.7677 XXY= -5.9757 XXZ= 2.7996 XZZ= 3.3644 YZZ= -2.8057 YYZ= 3.1251 XYZ= -0.6021 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1305.2694 YYYY= -392.4225 ZZZZ= -226.6720 XXXY= 35.4930 XXXZ= -66.5319 YYYX= 28.3516 YYYZ= 14.9361 ZZZX= -23.5998 ZZZY= 7.1157 XXYY= -297.2218 XXZZ= -287.1349 YYZZ= -107.0281 XXYZ= 13.3507 YYXZ= -13.4564 ZZXY= 7.1404 N-N= 3.940345815991D+02 E-N=-1.567035691720D+03 KE= 3.348238798400D+02 Exact polarizability: 128.448 1.999 109.801 -6.993 3.404 81.175 Approx polarizability: 179.742 5.436 179.789 -19.758 10.155 123.684 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -2.8660 -0.0005 -0.0004 0.0002 4.5359 8.3184 Low frequencies --- 35.3109 80.5401 141.1777 Diagonal vibrational polarizability: 4.2697378 3.1822201 10.1139127 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 -- 35.3024 80.5398 141.1771 Red. masses -- 3.0542 3.3127 2.0000 Frc consts -- 0.0022 0.0127 0.0235 IR Inten -- 0.1713 0.2363 0.9805 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 -0.03 0.14 -0.04 0.03 -0.04 -0.06 -0.01 -0.03 2 6 0.01 0.01 0.02 -0.11 0.06 -0.10 -0.06 -0.01 -0.10 3 6 -0.08 0.02 -0.12 -0.12 0.03 -0.05 -0.00 -0.01 -0.02 4 6 -0.08 -0.02 -0.15 -0.08 -0.03 0.04 0.03 0.01 0.09 5 6 0.01 -0.06 -0.03 -0.02 -0.06 0.08 0.01 0.02 0.11 6 6 0.09 -0.06 0.11 -0.00 -0.03 0.06 -0.02 0.00 0.08 7 1 0.16 -0.09 0.20 0.04 -0.05 0.09 -0.04 0.01 0.11 8 6 0.00 -0.10 -0.06 -0.02 -0.09 0.07 -0.01 0.03 0.02 9 6 0.00 0.07 -0.06 0.03 0.02 0.03 0.15 -0.02 -0.13 10 1 0.01 -0.00 -0.11 -0.04 0.22 0.00 0.15 -0.22 -0.30 11 1 0.02 0.19 -0.19 -0.07 -0.06 0.09 0.40 0.10 -0.17 12 1 -0.01 -0.17 -0.20 -0.05 -0.12 -0.00 -0.06 0.05 0.05 13 1 -0.14 -0.02 -0.25 -0.09 -0.06 0.06 0.06 0.02 0.12 14 1 -0.15 0.05 -0.21 -0.17 0.05 -0.10 0.01 -0.01 -0.06 15 1 0.01 0.05 0.04 -0.14 0.11 -0.19 -0.09 -0.02 -0.21 16 1 0.16 -0.03 0.25 -0.03 0.06 -0.07 -0.10 -0.02 -0.07 17 1 0.01 -0.20 0.04 -0.02 -0.13 0.11 -0.10 0.07 -0.06 18 5 -0.05 0.17 0.17 0.36 0.05 -0.07 -0.04 0.00 0.02 19 1 -0.13 0.08 0.37 0.50 0.04 -0.11 -0.50 -0.05 0.29 20 1 -0.01 0.33 0.16 0.48 0.11 -0.13 0.25 0.06 -0.13 4 5 6 A A A Frequencies -- 201.7125 251.4479 337.4544 Red. masses -- 1.2503 2.2047 2.7792 Frc consts -- 0.0300 0.0821 0.1865 IR Inten -- 1.3395 0.1971 0.1746 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 0.00 -0.07 -0.02 0.01 0.01 0.01 -0.04 2 6 0.02 -0.01 0.05 0.00 -0.05 0.08 -0.01 0.02 0.12 3 6 0.01 0.00 0.00 0.01 0.00 -0.02 -0.11 0.00 -0.01 4 6 -0.02 0.02 -0.06 -0.03 0.08 -0.09 -0.10 -0.08 -0.08 5 6 -0.02 0.02 -0.05 -0.05 0.09 -0.04 0.02 -0.12 0.00 6 6 -0.02 0.02 -0.06 -0.10 0.07 -0.06 -0.01 -0.08 -0.13 7 1 -0.04 0.02 -0.08 -0.16 0.09 -0.08 0.02 -0.09 -0.23 8 6 -0.00 0.01 0.01 0.00 -0.02 0.02 0.05 0.10 0.13 9 6 -0.02 -0.04 0.03 0.07 -0.12 -0.03 0.17 0.11 0.05 10 1 -0.05 0.16 0.12 0.11 -0.41 -0.21 0.15 -0.08 -0.14 11 1 -0.11 -0.14 0.12 0.32 0.07 -0.14 0.38 0.18 0.04 12 1 0.03 0.03 0.05 0.11 -0.01 0.05 -0.12 0.19 0.27 13 1 -0.02 0.02 -0.07 -0.01 0.12 -0.13 -0.19 -0.13 -0.12 14 1 0.02 -0.00 0.02 0.06 -0.01 -0.03 -0.18 0.03 -0.02 15 1 0.05 -0.03 0.12 0.04 -0.11 0.18 0.03 0.05 0.26 16 1 0.00 -0.00 0.02 -0.10 -0.05 0.04 0.07 0.06 -0.07 17 1 0.02 0.04 -0.01 -0.08 -0.02 -0.01 0.18 0.27 0.01 18 5 0.06 -0.02 0.03 0.12 -0.02 0.13 -0.02 0.02 -0.03 19 1 -0.48 -0.10 0.38 0.50 -0.09 0.10 -0.16 0.13 -0.19 20 1 0.63 0.09 -0.26 -0.12 0.14 0.26 -0.08 -0.23 -0.01 7 8 9 A A A Frequencies -- 373.2879 415.0629 488.8763 Red. masses -- 1.8131 2.8508 2.4588 Frc consts -- 0.1489 0.2894 0.3462 IR Inten -- 0.2919 0.0015 2.0312 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.01 0.02 0.06 -0.04 0.19 -0.05 -0.07 0.04 2 6 -0.00 0.04 -0.04 0.00 -0.00 -0.00 -0.16 -0.02 0.00 3 6 -0.02 0.00 0.02 -0.06 0.04 -0.19 -0.06 0.03 0.06 4 6 0.01 -0.07 0.04 0.07 -0.03 0.19 -0.04 0.05 0.03 5 6 -0.01 -0.06 -0.05 -0.00 0.01 0.00 0.06 0.04 -0.09 6 6 0.04 -0.05 0.00 -0.07 0.05 -0.19 -0.04 -0.05 0.01 7 1 0.10 -0.07 -0.00 -0.16 0.09 -0.41 -0.11 -0.03 0.11 8 6 -0.06 0.15 -0.04 0.00 -0.02 0.00 0.16 0.03 -0.11 9 6 -0.07 -0.09 -0.04 -0.00 0.01 0.00 0.16 0.01 -0.04 10 1 -0.04 -0.10 0.00 0.00 -0.00 0.00 0.07 0.54 0.24 11 1 -0.04 -0.10 -0.02 -0.00 0.01 -0.00 -0.30 -0.29 0.13 12 1 -0.17 0.36 0.34 0.01 -0.04 -0.04 0.17 0.05 -0.07 13 1 -0.00 -0.11 0.09 0.16 -0.07 0.42 -0.09 -0.02 0.11 14 1 -0.06 0.02 0.04 -0.14 0.08 -0.43 0.04 -0.01 0.09 15 1 -0.03 0.08 -0.10 0.00 -0.01 -0.01 -0.17 -0.02 -0.03 16 1 0.10 0.03 0.05 0.14 -0.09 0.42 0.02 -0.04 0.10 17 1 0.00 0.47 -0.35 0.00 -0.05 0.03 0.14 0.05 -0.14 18 5 0.04 -0.01 0.07 -0.01 0.00 -0.01 0.02 -0.04 0.03 19 1 0.27 -0.13 0.22 -0.03 0.01 -0.02 -0.03 -0.08 0.13 20 1 -0.02 0.27 0.11 0.01 -0.02 -0.02 -0.29 -0.01 0.20 10 11 12 A A A Frequencies -- 508.1484 603.7853 638.5189 Red. masses -- 1.9536 2.6233 6.3105 Frc consts -- 0.2972 0.5635 1.5159 IR Inten -- 7.2477 6.7442 0.0320 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.03 -0.08 0.04 0.06 0.07 -0.26 0.19 0.14 2 6 0.08 -0.02 0.11 0.09 0.04 -0.13 -0.01 0.14 0.03 3 6 -0.01 0.01 -0.09 0.05 -0.08 0.04 0.22 0.27 -0.02 4 6 0.01 -0.00 -0.00 -0.02 -0.06 -0.07 0.24 -0.16 -0.12 5 6 0.04 -0.03 0.19 -0.15 -0.00 -0.05 0.01 -0.13 -0.03 6 6 0.00 0.02 0.00 -0.03 0.09 -0.03 -0.21 -0.23 0.03 7 1 -0.05 0.05 -0.19 0.12 0.02 0.07 -0.07 -0.29 -0.03 8 6 -0.04 -0.01 -0.01 -0.12 -0.04 0.10 0.00 -0.04 -0.00 9 6 0.03 -0.02 -0.09 0.15 0.03 -0.04 0.00 -0.00 -0.00 10 1 -0.07 0.44 0.08 -0.09 0.52 -0.18 -0.00 0.01 -0.01 11 1 -0.32 -0.28 0.07 -0.05 -0.19 0.14 -0.01 0.00 -0.01 12 1 -0.15 0.03 0.06 -0.14 -0.04 0.09 0.00 -0.08 -0.07 13 1 -0.03 0.06 -0.19 0.13 -0.02 0.06 0.12 -0.26 -0.09 14 1 -0.09 0.06 -0.28 0.03 -0.09 0.29 0.08 0.33 0.05 15 1 0.10 -0.04 0.16 0.10 0.04 -0.11 0.03 -0.28 -0.07 16 1 -0.11 0.05 -0.27 0.03 -0.05 0.30 -0.14 0.29 0.12 17 1 -0.15 0.05 -0.11 -0.14 -0.02 0.07 0.02 -0.09 0.05 18 5 -0.01 -0.01 0.01 0.03 -0.04 0.03 0.00 -0.00 0.00 19 1 0.04 -0.11 0.17 -0.13 -0.04 0.08 -0.01 -0.00 -0.00 20 1 -0.26 0.14 0.14 -0.31 -0.14 0.20 -0.00 -0.02 0.00 13 14 15 A A A Frequencies -- 713.0286 754.0299 796.7004 Red. masses -- 1.6283 2.1760 2.7694 Frc consts -- 0.4877 0.7289 1.0357 IR Inten -- 46.7156 15.4812 2.2648 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.03 -0.12 0.04 -0.06 -0.00 -0.09 0.12 0.06 2 6 0.03 -0.01 0.05 -0.09 0.01 -0.09 0.09 0.03 -0.07 3 6 -0.05 0.02 -0.13 0.03 0.06 0.02 -0.06 -0.15 -0.00 4 6 0.02 -0.02 0.06 -0.01 0.08 -0.08 -0.04 -0.13 -0.03 5 6 -0.04 0.01 -0.07 0.09 -0.02 0.14 -0.01 -0.02 0.09 6 6 0.02 -0.00 0.06 -0.00 -0.03 -0.11 -0.07 0.11 0.02 7 1 0.17 -0.08 0.46 0.01 -0.05 0.06 -0.01 0.09 -0.02 8 6 -0.00 0.00 0.00 0.00 -0.02 0.10 0.18 0.05 -0.06 9 6 0.01 0.00 -0.00 -0.05 -0.04 -0.04 0.01 -0.02 0.01 10 1 -0.01 0.02 -0.02 -0.03 -0.04 -0.00 0.24 -0.25 0.40 11 1 0.01 -0.01 0.01 -0.02 -0.10 0.04 0.00 -0.08 0.06 12 1 0.02 -0.00 -0.01 -0.07 -0.02 0.10 0.18 0.00 -0.15 13 1 0.17 -0.10 0.46 0.01 0.02 0.07 -0.00 -0.09 -0.07 14 1 0.05 -0.04 0.19 0.27 -0.06 0.43 -0.20 -0.11 0.19 15 1 0.21 -0.11 0.55 0.08 -0.08 0.38 0.15 -0.00 0.10 16 1 0.06 -0.04 0.19 0.27 -0.09 0.42 -0.19 -0.02 0.21 17 1 0.01 0.01 0.00 -0.05 -0.02 0.07 0.18 -0.03 0.01 18 5 0.00 -0.00 0.00 -0.05 0.04 -0.08 -0.06 0.03 -0.08 19 1 -0.01 -0.00 0.01 0.09 -0.08 0.12 0.18 -0.10 0.09 20 1 -0.02 -0.01 0.01 -0.07 0.36 -0.06 0.07 0.41 -0.13 16 17 18 A A A Frequencies -- 808.4313 853.3356 866.0667 Red. masses -- 1.5915 1.2805 1.8333 Frc consts -- 0.6128 0.5494 0.8102 IR Inten -- 13.2607 0.2935 4.7908 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.02 -0.01 0.02 -0.01 0.07 -0.03 0.02 -0.00 2 6 0.01 -0.01 0.06 0.00 -0.00 0.01 0.02 -0.02 0.03 3 6 0.00 0.01 0.01 -0.02 0.01 -0.06 0.02 -0.01 0.02 4 6 0.01 -0.00 0.02 -0.03 0.02 -0.07 -0.00 0.01 0.01 5 6 -0.03 0.02 -0.11 -0.00 0.00 -0.01 -0.01 0.00 -0.04 6 6 0.02 -0.03 0.01 0.02 -0.00 0.07 -0.02 0.04 -0.02 7 1 0.04 -0.04 0.08 -0.16 0.09 -0.44 0.07 -0.00 0.27 8 6 0.01 0.02 0.13 0.02 -0.03 0.02 0.08 -0.15 0.08 9 6 0.01 -0.01 -0.01 -0.00 -0.02 -0.01 -0.01 -0.10 -0.04 10 1 -0.02 -0.01 -0.07 -0.00 -0.00 0.00 -0.03 0.02 0.01 11 1 0.16 -0.19 0.22 -0.03 -0.01 -0.02 -0.17 -0.04 -0.15 12 1 0.09 -0.09 -0.07 0.02 0.02 0.12 0.07 0.12 0.58 13 1 0.01 -0.02 0.05 0.18 -0.09 0.48 -0.00 0.03 -0.02 14 1 -0.07 0.06 -0.22 0.16 -0.09 0.41 -0.06 0.04 -0.22 15 1 -0.11 0.06 -0.26 -0.01 -0.00 -0.04 -0.05 -0.01 -0.19 16 1 -0.03 0.04 -0.21 -0.18 0.08 -0.45 -0.04 -0.03 0.09 17 1 0.07 -0.12 0.29 0.02 0.05 -0.06 0.09 0.24 -0.32 18 5 -0.05 0.01 -0.12 -0.01 0.03 -0.01 -0.02 0.15 -0.03 19 1 0.12 -0.23 0.29 -0.03 0.05 -0.04 -0.17 0.29 -0.23 20 1 -0.18 0.56 -0.04 -0.02 0.02 -0.01 -0.04 -0.00 -0.04 19 20 21 A A A Frequencies -- 926.1522 976.3415 994.6520 Red. masses -- 1.4633 1.3773 1.2966 Frc consts -- 0.7395 0.7735 0.7558 IR Inten -- 3.7981 0.0216 0.2440 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.01 -0.03 0.02 -0.09 0.02 -0.01 0.08 2 6 -0.03 0.02 -0.09 0.00 -0.00 0.00 -0.03 0.02 -0.09 3 6 0.00 0.00 -0.00 0.03 -0.02 0.08 0.03 -0.02 0.08 4 6 0.04 -0.02 0.10 -0.03 0.02 -0.08 -0.01 0.01 -0.04 5 6 -0.03 0.01 -0.08 -0.00 -0.00 0.00 0.01 0.00 0.00 6 6 0.04 -0.01 0.10 0.03 -0.02 0.08 -0.01 0.01 -0.03 7 1 -0.18 0.10 -0.49 -0.16 0.08 -0.45 0.08 -0.04 0.24 8 6 0.00 -0.03 0.03 -0.00 -0.00 -0.00 0.01 0.00 0.00 9 6 0.00 -0.02 0.01 0.00 0.00 0.00 -0.01 0.01 -0.01 10 1 -0.06 0.03 -0.10 0.00 -0.00 0.00 -0.03 0.02 -0.04 11 1 0.03 -0.03 0.03 -0.00 0.00 0.00 -0.01 0.03 -0.03 12 1 0.08 0.01 0.11 -0.01 -0.00 -0.01 0.01 -0.00 -0.00 13 1 -0.19 0.10 -0.50 0.16 -0.09 0.44 0.10 -0.06 0.26 14 1 0.01 -0.00 -0.00 -0.16 0.09 -0.45 -0.18 0.09 -0.48 15 1 0.19 -0.11 0.52 -0.01 0.00 -0.02 0.18 -0.10 0.52 16 1 0.00 -0.01 0.03 0.18 -0.09 0.48 -0.17 0.09 -0.45 17 1 0.07 0.03 0.00 -0.00 -0.00 -0.00 0.02 0.00 0.01 18 5 0.00 0.03 -0.02 0.00 -0.00 -0.00 0.00 -0.01 0.00 19 1 -0.07 0.03 0.01 0.00 -0.01 0.01 0.01 -0.02 0.01 20 1 -0.08 0.06 0.02 -0.00 0.00 0.00 0.01 -0.02 0.00 22 23 24 A A A Frequencies -- 997.2095 1011.6654 1021.8479 Red. masses -- 1.7419 1.8916 5.5983 Frc consts -- 1.0206 1.1406 3.4441 IR Inten -- 7.2147 11.6957 0.6034 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.04 -0.01 0.01 -0.00 -0.00 -0.03 0.04 0.02 2 6 0.03 0.02 -0.02 -0.04 0.03 0.02 0.35 0.07 -0.11 3 6 0.03 0.04 0.01 -0.03 -0.05 -0.00 -0.03 -0.06 -0.00 4 6 -0.02 0.03 0.01 0.04 -0.07 -0.04 -0.20 0.26 0.12 5 6 -0.07 0.01 -0.00 0.03 0.04 0.03 0.03 0.02 0.00 6 6 -0.01 -0.06 -0.00 0.00 -0.01 -0.01 -0.14 -0.34 -0.01 7 1 -0.00 -0.07 -0.01 -0.02 -0.01 0.01 -0.15 -0.35 -0.03 8 6 -0.10 0.01 -0.05 0.02 0.13 0.04 0.07 0.04 0.03 9 6 0.12 -0.09 0.06 -0.07 -0.13 -0.06 -0.06 -0.01 -0.04 10 1 0.36 -0.22 0.57 -0.15 0.03 -0.15 -0.15 0.08 -0.20 11 1 0.04 -0.27 0.23 0.02 -0.20 0.05 -0.04 0.05 -0.10 12 1 -0.12 -0.03 -0.13 0.42 -0.04 -0.24 0.19 0.01 -0.02 13 1 -0.01 0.03 0.02 0.07 -0.07 -0.00 -0.19 0.28 0.13 14 1 0.00 0.06 -0.06 -0.11 -0.03 0.05 -0.07 -0.03 0.03 15 1 0.06 0.02 0.07 -0.06 0.14 0.02 0.35 0.10 -0.12 16 1 0.05 -0.01 -0.09 0.08 0.05 -0.00 -0.03 0.01 0.03 17 1 -0.32 -0.07 -0.06 -0.16 -0.19 0.30 0.04 -0.04 0.10 18 5 -0.02 0.11 -0.01 0.09 0.10 0.02 0.03 -0.01 0.01 19 1 -0.04 0.24 -0.22 -0.39 0.29 -0.17 -0.09 0.01 0.02 20 1 0.03 0.10 -0.04 -0.22 -0.22 0.16 -0.06 -0.09 0.05 25 26 27 A A A Frequencies -- 1050.0240 1051.0895 1104.5811 Red. masses -- 1.7168 2.1447 1.5987 Frc consts -- 1.1152 1.3960 1.1492 IR Inten -- 45.5404 0.5603 5.6717 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.04 -0.02 0.04 -0.17 -0.05 0.06 -0.04 -0.03 2 6 0.00 0.03 0.00 0.11 0.02 -0.04 -0.01 0.08 0.02 3 6 -0.01 0.01 0.00 0.01 0.18 0.03 -0.04 -0.06 0.00 4 6 0.03 -0.04 -0.00 -0.03 -0.09 -0.01 0.10 -0.02 -0.04 5 6 -0.03 0.04 -0.03 -0.01 -0.01 0.02 -0.01 0.04 0.01 6 6 -0.01 -0.02 0.02 -0.05 0.08 0.03 -0.09 -0.05 0.02 7 1 -0.12 0.02 -0.02 -0.34 0.19 0.17 -0.41 0.07 0.17 8 6 0.03 0.04 0.11 0.03 0.00 -0.02 -0.00 -0.06 -0.03 9 6 0.04 0.00 -0.13 -0.02 0.00 0.01 0.01 0.03 0.06 10 1 0.06 0.15 0.12 -0.05 -0.00 -0.08 0.02 -0.03 0.01 11 1 -0.29 0.01 -0.23 0.03 0.03 -0.00 -0.01 0.15 -0.07 12 1 0.16 -0.03 0.00 0.05 0.01 0.00 0.01 0.03 0.14 13 1 0.02 -0.02 -0.06 -0.29 -0.30 0.06 0.39 0.22 -0.10 14 1 -0.11 0.04 0.05 -0.31 0.32 0.18 -0.23 0.01 0.09 15 1 -0.00 0.13 0.04 0.13 0.02 -0.05 -0.05 0.50 0.12 16 1 0.06 -0.02 -0.02 -0.25 -0.42 0.01 0.23 0.09 -0.07 17 1 -0.20 -0.07 0.12 0.09 0.01 0.01 -0.07 0.05 -0.17 18 5 -0.13 -0.02 0.09 0.03 -0.00 -0.01 0.02 -0.02 -0.04 19 1 0.49 0.03 -0.25 -0.10 -0.02 0.06 -0.07 -0.10 0.14 20 1 0.49 -0.10 -0.23 -0.10 -0.01 0.05 -0.11 0.08 0.03 28 29 30 A A A Frequencies -- 1165.3423 1182.2435 1193.7419 Red. masses -- 1.2644 1.1513 1.4049 Frc consts -- 1.0117 0.9481 1.1796 IR Inten -- 7.1169 0.0728 1.3813 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 -0.04 -0.03 0.01 -0.02 0.01 0.01 2 6 0.01 -0.00 -0.00 -0.01 0.07 0.02 0.01 -0.01 -0.00 3 6 -0.03 -0.01 0.01 0.04 -0.02 -0.02 -0.00 -0.01 -0.00 4 6 0.02 0.02 -0.01 -0.01 -0.01 -0.00 -0.02 -0.03 -0.00 5 6 0.06 -0.03 0.00 0.01 0.01 0.00 0.06 0.06 0.01 6 6 -0.03 0.01 0.01 0.01 -0.01 -0.01 0.02 -0.02 -0.02 7 1 -0.17 0.07 0.09 0.15 -0.06 -0.06 0.04 -0.02 0.00 8 6 -0.03 -0.02 -0.06 -0.01 -0.01 -0.02 -0.05 -0.00 -0.05 9 6 0.02 -0.04 0.02 0.01 -0.00 0.02 0.06 -0.02 0.12 10 1 -0.21 0.15 -0.39 -0.05 0.05 -0.09 -0.18 0.21 -0.30 11 1 0.25 -0.34 0.41 0.03 -0.01 0.04 0.01 0.15 -0.06 12 1 -0.15 -0.01 -0.05 0.05 0.01 0.02 0.49 0.06 0.15 13 1 0.10 0.07 0.00 -0.14 -0.12 0.03 -0.17 -0.17 0.06 14 1 -0.10 0.01 0.04 0.40 -0.16 -0.18 -0.11 0.03 0.05 15 1 0.01 0.03 0.00 -0.06 0.64 0.15 0.03 -0.21 -0.05 16 1 0.01 0.01 0.01 -0.38 -0.30 0.08 0.07 0.08 -0.01 17 1 0.38 0.03 0.05 -0.02 0.00 -0.03 -0.49 -0.05 -0.17 18 5 -0.07 0.04 0.05 -0.02 0.00 0.00 -0.05 -0.01 -0.02 19 1 0.19 0.13 -0.22 0.03 0.01 -0.03 0.07 0.01 -0.07 20 1 0.22 0.04 -0.10 0.03 0.04 -0.02 0.06 0.28 -0.08 31 32 33 A A A Frequencies -- 1204.5297 1225.2175 1247.5516 Red. masses -- 1.1620 2.2975 1.2015 Frc consts -- 0.9933 2.0320 1.1017 IR Inten -- 0.2232 2.8730 30.9459 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.03 -0.01 -0.06 0.05 0.03 0.01 -0.00 -0.00 2 6 0.00 0.00 -0.00 0.02 0.00 -0.01 -0.00 -0.01 -0.00 3 6 0.05 -0.01 -0.02 -0.06 -0.07 0.01 0.00 0.01 0.00 4 6 -0.05 -0.03 0.01 0.04 0.01 -0.01 0.00 0.01 0.00 5 6 -0.02 -0.01 0.01 0.26 0.04 -0.12 -0.03 -0.02 -0.00 6 6 -0.05 0.02 0.02 0.03 0.01 -0.00 -0.01 0.01 0.01 7 1 -0.42 0.16 0.19 -0.34 0.17 0.14 0.00 0.00 -0.00 8 6 0.01 0.00 -0.00 -0.08 -0.01 0.08 0.02 0.02 0.01 9 6 -0.00 -0.00 -0.01 -0.00 0.01 -0.02 0.01 -0.01 0.00 10 1 0.00 -0.00 0.00 0.12 -0.13 0.19 -0.03 0.09 -0.01 11 1 0.00 -0.01 0.00 -0.08 -0.01 -0.03 -0.09 0.14 -0.19 12 1 0.00 0.00 0.00 -0.53 -0.06 -0.06 -0.17 -0.03 -0.10 13 1 -0.36 -0.29 0.08 -0.28 -0.25 0.04 0.05 0.05 -0.00 14 1 0.45 -0.17 -0.20 -0.17 -0.03 0.06 0.04 -0.00 -0.02 15 1 0.00 0.02 0.00 0.02 0.03 0.00 -0.00 0.02 0.01 16 1 0.39 0.31 -0.08 -0.22 -0.07 0.07 0.00 -0.01 -0.00 17 1 0.06 -0.00 0.02 -0.32 -0.05 0.02 0.10 0.01 0.05 18 5 0.00 0.00 0.00 0.03 -0.01 0.00 0.03 -0.11 0.05 19 1 0.00 -0.00 0.00 -0.09 0.03 -0.03 -0.29 0.26 -0.51 20 1 0.00 -0.01 0.00 -0.06 0.03 0.05 -0.01 0.66 0.07 34 35 36 A A A Frequencies -- 1326.5127 1349.1261 1358.6656 Red. masses -- 3.4711 1.7049 1.4732 Frc consts -- 3.5987 1.8284 1.6023 IR Inten -- 6.9664 6.0815 7.2955 Atom AN X Y Z X Y Z X Y Z 1 6 -0.13 -0.11 0.02 -0.05 -0.03 0.01 -0.00 0.01 0.00 2 6 -0.02 0.15 0.04 -0.01 0.09 0.02 0.00 -0.02 -0.01 3 6 0.14 -0.07 -0.07 0.05 -0.02 -0.02 -0.01 -0.01 0.00 4 6 -0.11 -0.11 0.02 -0.08 -0.04 0.02 0.03 0.02 -0.01 5 6 -0.03 0.23 0.05 0.02 0.01 0.01 0.04 0.01 0.01 6 6 0.13 -0.06 -0.06 0.09 -0.02 -0.04 -0.01 -0.00 0.00 7 1 -0.01 -0.01 -0.01 -0.29 0.13 0.14 0.06 -0.03 -0.01 8 6 0.06 -0.07 0.01 -0.09 0.03 -0.01 -0.15 -0.03 -0.02 9 6 -0.06 0.11 -0.07 0.06 -0.10 0.05 0.01 0.08 -0.07 10 1 0.06 -0.24 -0.05 -0.01 0.18 0.10 0.20 -0.20 0.22 11 1 0.13 -0.32 0.44 -0.16 0.27 -0.42 -0.08 -0.10 0.08 12 1 -0.26 -0.02 0.06 -0.03 0.02 -0.03 0.62 0.09 0.31 13 1 0.00 -0.01 -0.02 0.24 0.21 -0.03 -0.12 -0.11 0.04 14 1 -0.25 0.09 0.12 0.05 -0.02 -0.02 -0.08 0.01 0.03 15 1 0.02 -0.19 -0.04 0.02 -0.20 -0.05 -0.00 0.06 0.02 16 1 0.24 0.18 -0.06 -0.08 -0.05 0.02 0.01 0.02 0.00 17 1 0.02 0.11 -0.19 0.48 -0.03 0.28 0.46 0.01 0.19 18 5 0.02 -0.05 0.05 -0.02 0.04 -0.04 0.02 -0.04 0.02 19 1 -0.09 0.08 -0.17 0.06 -0.05 0.11 -0.08 0.03 -0.09 20 1 0.03 0.10 0.06 -0.02 -0.05 -0.04 -0.01 0.10 0.05 37 38 39 A A A Frequencies -- 1371.2297 1409.0733 1488.0578 Red. masses -- 1.2948 1.0879 2.1319 Frc consts -- 1.4345 1.2727 2.7813 IR Inten -- 2.2909 13.4509 4.5028 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.03 0.00 -0.00 0.00 0.00 -0.13 -0.01 0.04 2 6 0.00 -0.04 -0.01 -0.00 0.00 0.00 0.01 -0.12 -0.03 3 6 0.03 -0.02 -0.02 -0.00 -0.00 -0.00 0.13 0.03 -0.04 4 6 0.04 0.02 -0.01 0.00 0.00 -0.00 -0.09 0.04 0.04 5 6 -0.01 0.09 0.02 0.01 0.00 -0.00 0.02 -0.15 -0.04 6 6 -0.05 0.01 0.02 0.01 -0.00 -0.00 0.08 0.07 -0.02 7 1 0.38 -0.16 -0.17 -0.03 0.01 0.01 -0.13 0.17 0.08 8 6 -0.01 -0.00 -0.01 -0.00 -0.02 -0.00 -0.00 0.03 0.01 9 6 0.02 -0.07 0.03 -0.06 -0.02 -0.04 -0.00 0.01 -0.00 10 1 -0.04 0.14 0.03 -0.02 0.47 0.44 0.00 -0.00 0.00 11 1 -0.02 0.14 -0.21 0.72 0.22 0.01 0.01 -0.00 0.02 12 1 -0.29 -0.02 -0.07 0.07 0.01 0.07 0.19 -0.01 -0.04 13 1 -0.34 -0.29 0.07 -0.01 -0.01 -0.00 0.11 0.21 0.00 14 1 -0.29 0.10 0.13 -0.00 -0.00 -0.00 -0.30 0.22 0.15 15 1 -0.02 0.25 0.06 -0.00 -0.01 -0.00 -0.06 0.61 0.14 16 1 0.26 0.20 -0.06 -0.02 -0.01 0.01 0.25 0.31 -0.03 17 1 0.30 0.02 0.10 -0.04 0.00 -0.04 -0.18 -0.01 -0.03 18 5 -0.01 0.03 -0.02 -0.00 -0.02 0.01 0.00 -0.00 0.00 19 1 0.04 -0.02 0.06 0.03 0.00 -0.04 0.00 -0.00 -0.00 20 1 -0.01 -0.04 -0.03 -0.00 0.00 0.01 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 1498.3646 1531.5067 1621.0970 Red. masses -- 1.1035 2.1662 5.2493 Frc consts -- 1.4597 2.9936 8.1278 IR Inten -- 4.8257 11.4922 0.9636 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 -0.00 -0.09 -0.12 0.01 -0.04 -0.21 -0.02 2 6 -0.01 -0.01 0.00 0.10 0.02 -0.03 -0.03 0.34 0.08 3 6 0.01 -0.00 -0.00 -0.11 0.08 0.06 0.08 -0.19 -0.07 4 6 -0.00 0.00 0.00 -0.05 -0.10 -0.00 0.08 0.19 0.01 5 6 -0.02 -0.01 -0.00 0.13 0.02 -0.04 0.02 -0.28 -0.06 6 6 0.01 -0.00 -0.00 -0.07 0.08 0.04 -0.10 0.16 0.07 7 1 -0.01 0.01 0.01 0.41 -0.09 -0.16 0.28 0.01 -0.10 8 6 0.04 0.02 -0.08 -0.03 -0.00 0.00 -0.00 0.03 0.01 9 6 -0.00 0.01 -0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.00 10 1 -0.00 -0.01 -0.02 0.01 0.01 0.03 0.00 -0.00 0.00 11 1 0.00 -0.02 0.02 0.02 0.01 -0.00 0.00 0.00 0.00 12 1 -0.25 0.34 0.56 -0.05 0.03 0.07 0.16 0.01 -0.01 13 1 0.00 0.00 0.00 0.37 0.22 -0.09 -0.28 -0.09 0.09 14 1 -0.03 0.02 0.01 0.43 -0.12 -0.18 -0.23 -0.08 0.07 15 1 -0.01 0.02 0.01 0.12 0.02 -0.04 0.05 -0.48 -0.11 16 1 -0.01 -0.01 0.00 0.39 0.26 -0.09 0.23 -0.00 -0.08 17 1 -0.15 -0.53 0.44 -0.04 -0.06 0.05 -0.17 -0.05 0.01 18 5 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 19 1 -0.01 0.00 -0.01 -0.00 -0.00 -0.00 0.00 0.00 0.00 20 1 0.01 0.01 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 43 44 45 A A A Frequencies -- 1641.8736 2571.6034 2638.7546 Red. masses -- 5.4016 1.0544 1.1271 Frc consts -- 8.5793 4.1082 4.6240 IR Inten -- 7.2859 102.2469 143.1570 Atom AN X Y Z X Y Z X Y Z 1 6 -0.24 -0.11 0.07 -0.00 -0.00 0.00 -0.00 0.00 0.00 2 6 0.13 0.02 -0.04 0.00 0.00 -0.00 -0.00 0.00 0.00 3 6 -0.25 0.03 0.10 0.00 0.00 -0.00 0.00 0.00 -0.00 4 6 0.26 0.13 -0.07 -0.00 0.00 -0.00 -0.00 0.00 -0.00 5 6 -0.20 -0.04 0.07 -0.00 -0.00 0.00 -0.00 0.00 0.00 6 6 0.28 -0.03 -0.11 0.00 0.00 -0.00 0.00 0.00 0.00 7 1 -0.33 0.21 0.16 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 8 6 0.03 0.01 -0.01 -0.00 -0.00 -0.00 0.00 0.00 0.00 9 6 0.01 -0.00 0.01 -0.00 0.00 -0.00 -0.00 0.00 0.00 10 1 -0.01 -0.00 -0.03 0.01 -0.00 0.00 -0.01 -0.00 0.00 11 1 -0.02 -0.00 -0.00 -0.00 0.00 0.01 0.00 -0.01 -0.02 12 1 0.02 0.01 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 13 1 -0.27 -0.30 0.03 0.00 -0.00 -0.00 0.00 -0.00 -0.00 14 1 0.25 -0.18 -0.13 0.00 -0.00 -0.00 0.00 0.00 -0.00 15 1 0.14 0.03 -0.05 0.00 0.00 0.00 0.00 0.00 -0.00 16 1 0.21 0.27 -0.03 -0.00 0.00 0.00 0.00 -0.00 -0.00 17 1 0.02 -0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 18 5 -0.00 -0.00 -0.00 0.02 -0.06 0.02 -0.04 -0.05 -0.09 19 1 -0.00 -0.00 -0.00 0.13 0.63 0.35 0.11 0.58 0.31 20 1 0.00 0.01 -0.00 -0.31 0.00 -0.60 0.34 -0.02 0.65 46 47 48 A A A Frequencies -- 2907.6583 3022.3020 3028.9154 Red. masses -- 1.0719 1.0606 1.0836 Frc consts -- 5.3392 5.7078 5.8572 IR Inten -- 44.5643 31.2349 12.8987 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 3 6 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 4 6 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 5 6 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 6 6 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 7 1 -0.00 -0.00 -0.00 -0.01 -0.01 0.00 0.00 0.00 -0.00 8 6 0.00 0.00 -0.00 -0.02 -0.02 0.06 0.00 0.03 -0.01 9 6 -0.07 -0.03 0.02 0.00 -0.01 -0.01 0.02 -0.05 -0.05 10 1 0.88 0.30 -0.35 0.03 0.00 -0.01 -0.07 -0.04 0.02 11 1 -0.04 0.05 0.07 -0.06 0.16 0.16 -0.22 0.65 0.62 12 1 -0.00 -0.04 0.02 0.04 0.69 -0.34 -0.02 -0.31 0.16 13 1 -0.00 0.00 0.00 -0.01 0.01 0.00 0.00 -0.00 -0.00 14 1 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 15 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 16 1 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 17 1 -0.01 0.02 0.01 0.16 -0.42 -0.38 0.03 -0.06 -0.06 18 5 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 19 1 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.01 0.00 20 1 0.01 -0.00 0.01 0.00 -0.00 0.01 0.00 -0.00 0.01 49 50 51 A A A Frequencies -- 3061.0770 3148.5449 3155.7923 Red. masses -- 1.1014 1.0869 1.0863 Frc consts -- 6.0806 6.3484 6.3740 IR Inten -- 24.9522 8.1563 2.6205 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 -0.00 -0.02 0.03 0.01 -0.00 0.01 0.00 2 6 -0.00 0.00 0.00 0.01 0.00 -0.00 0.02 0.00 -0.01 3 6 0.00 -0.00 -0.00 -0.00 -0.01 -0.00 -0.02 -0.05 -0.00 4 6 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.03 0.05 0.02 5 6 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 6 6 0.00 0.00 -0.00 -0.03 -0.07 -0.00 0.01 0.02 0.00 7 1 -0.01 -0.01 0.00 0.33 0.81 0.03 -0.08 -0.20 -0.01 8 6 0.02 -0.08 -0.02 -0.00 -0.00 0.00 -0.00 0.00 0.00 9 6 0.01 -0.02 -0.02 0.00 -0.00 -0.00 -0.00 0.00 0.00 10 1 -0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 11 1 -0.07 0.19 0.19 -0.00 0.00 0.00 0.00 -0.00 -0.00 12 1 0.03 0.46 -0.25 0.00 0.02 -0.01 -0.00 -0.01 0.00 13 1 0.01 -0.01 -0.01 0.03 -0.04 -0.02 0.38 -0.54 -0.25 14 1 0.00 0.00 0.00 0.04 0.11 0.01 0.23 0.55 0.03 15 1 -0.00 0.00 0.00 -0.16 -0.03 0.05 -0.29 -0.05 0.09 16 1 -0.00 0.00 0.00 0.23 -0.33 -0.15 0.05 -0.06 -0.03 17 1 -0.22 0.55 0.54 0.00 0.00 0.00 0.01 -0.01 -0.01 18 5 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 19 1 0.00 0.01 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 20 1 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 52 53 54 A A A Frequencies -- 3165.6103 3173.2808 3185.0057 Red. masses -- 1.0898 1.0934 1.0973 Frc consts -- 6.4342 6.4868 6.5582 IR Inten -- 6.9761 30.7783 14.2655 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.03 -0.01 0.03 -0.04 -0.02 -0.02 0.03 0.01 2 6 -0.05 -0.01 0.02 0.01 0.01 -0.00 -0.06 -0.01 0.02 3 6 0.01 0.01 -0.00 -0.02 -0.05 -0.00 -0.02 -0.04 -0.00 4 6 -0.02 0.03 0.02 0.02 -0.03 -0.01 0.01 -0.01 -0.01 5 6 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 6 6 -0.01 -0.03 -0.00 -0.01 -0.02 0.00 0.01 0.01 -0.00 7 1 0.13 0.31 0.01 0.08 0.20 0.01 -0.05 -0.13 -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 -0.00 -0.00 0.00 0.00 0.00 10 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 11 1 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 12 1 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 13 1 0.28 -0.39 -0.18 -0.23 0.32 0.15 -0.11 0.15 0.07 14 1 -0.05 -0.10 -0.00 0.24 0.57 0.03 0.19 0.45 0.02 15 1 0.57 0.10 -0.19 -0.12 -0.03 0.04 0.66 0.11 -0.22 16 1 -0.27 0.36 0.17 -0.33 0.46 0.21 0.24 -0.34 -0.15 17 1 0.01 -0.01 -0.01 -0.00 0.01 0.01 -0.00 0.00 0.00 18 5 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 19 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 5 and mass 11.00931 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 -- 538.827687 1691.013028 1922.176048 X 0.999953 0.006834 -0.006827 Y -0.006705 0.999801 0.018764 Z 0.006953 -0.018717 0.999801 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.16075 0.05122 0.04506 Rotational constants (GHZ): 3.34938 1.06725 0.93891 Zero-point vibrational energy 435878.2 (Joules/Mol) 104.17739 (Kcal/Mol) Warning -- explicit consideration of 11 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 50.79 115.88 203.12 290.22 361.78 (Kelvin) 485.52 537.08 597.18 703.38 731.11 868.71 918.69 1025.89 1084.88 1146.27 1163.15 1227.76 1246.08 1332.53 1404.74 1431.08 1434.76 1455.56 1470.21 1510.75 1512.28 1589.25 1676.67 1700.98 1717.53 1733.05 1762.81 1794.95 1908.56 1941.09 1954.82 1972.89 2027.34 2140.98 2155.81 2203.50 2332.40 2362.29 3699.96 3796.58 4183.47 4348.42 4357.93 4404.21 4530.05 4540.48 4554.61 4565.64 4582.51 Zero-point correction= 0.166017 (Hartree/Particle) Thermal correction to Energy= 0.174908 Thermal correction to Enthalpy= 0.175852 Thermal correction to Gibbs Free Energy= 0.131658 Sum of electronic and zero-point Energies= -336.238701 Sum of electronic and thermal Energies= -336.229811 Sum of electronic and thermal Enthalpies= -336.228866 Sum of electronic and thermal Free Energies= -336.273061 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 109.756 33.824 93.015 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.214 Rotational 0.889 2.981 28.950 Vibrational 107.979 27.862 23.850 Vibration 1 0.594 1.982 5.507 Vibration 2 0.600 1.962 3.878 Vibration 3 0.615 1.912 2.788 Vibration 4 0.639 1.837 2.117 Vibration 5 0.663 1.760 1.720 Vibration 6 0.718 1.601 1.224 Vibration 7 0.745 1.527 1.066 Vibration 8 0.778 1.438 0.909 Vibration 9 0.845 1.275 0.687 Vibration 10 0.863 1.232 0.638 Vibration 11 0.962 1.024 0.443 Q Log10(Q) Ln(Q) Total Bot 0.276442D-60 -60.558396 -139.440861 Total V=0 0.637042D+16 15.804168 36.390442 Vib (Bot) 0.115680D-73 -73.936740 -170.245636 Vib (Bot) 1 0.586290D+01 0.768112 1.768644 Vib (Bot) 2 0.255682D+01 0.407701 0.938766 Vib (Bot) 3 0.143983D+01 0.158311 0.364524 Vib (Bot) 4 0.987862D+00 -0.005304 -0.012212 Vib (Bot) 5 0.775657D+00 -0.110330 -0.254045 Vib (Bot) 6 0.551134D+00 -0.258743 -0.595777 Vib (Bot) 7 0.486619D+00 -0.312811 -0.720273 Vib (Bot) 8 0.424633D+00 -0.371986 -0.856530 Vib (Bot) 9 0.339489D+00 -0.469174 -1.080313 Vib (Bot) 10 0.321088D+00 -0.493376 -1.136039 Vib (Bot) 11 0.246342D+00 -0.608461 -1.401034 Vib (V=0) 0.266578D+03 2.425824 5.585667 Vib (V=0) 1 0.638418D+01 0.805105 1.853823 Vib (V=0) 2 0.310525D+01 0.492097 1.133096 Vib (V=0) 3 0.202417D+01 0.306248 0.705161 Vib (V=0) 4 0.160719D+01 0.206067 0.474488 Vib (V=0) 5 0.142285D+01 0.153158 0.352659 Vib (V=0) 6 0.124414D+01 0.094870 0.218447 Vib (V=0) 7 0.119771D+01 0.078351 0.180411 Vib (V=0) 8 0.115598D+01 0.062951 0.144951 Vib (V=0) 9 0.110436D+01 0.043111 0.099267 Vib (V=0) 10 0.109422D+01 0.039105 0.090042 Vib (V=0) 11 0.105739D+01 0.024236 0.055804 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.504433D+08 7.702803 17.736360 Rotational 0.473741D+06 5.675541 13.068415 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001685 0.000000516 0.000004407 2 6 -0.000000496 -0.000003916 -0.000001117 3 6 0.000003756 0.000002552 -0.000001321 4 6 -0.000001679 0.000002940 0.000005499 5 6 0.000000094 -0.000004031 -0.000004601 6 6 0.000004903 0.000001762 -0.000000340 7 1 -0.000000594 -0.000000395 -0.000000261 8 6 -0.000003103 0.000001661 -0.000001195 9 6 0.000000484 0.000000048 0.000000215 10 1 -0.000001172 -0.000000362 -0.000000506 11 1 -0.000000656 -0.000000309 0.000000414 12 1 -0.000000415 -0.000000907 -0.000000181 13 1 -0.000000022 0.000000187 -0.000002029 14 1 -0.000000244 0.000000584 0.000000207 15 1 0.000000515 0.000001317 0.000000867 16 1 0.000000333 0.000000092 0.000000220 17 1 -0.000000439 -0.000001490 0.000000035 18 5 -0.000000341 -0.000001285 0.000000685 19 1 0.000000071 0.000000479 -0.000000628 20 1 0.000000691 0.000000556 -0.000000370 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005499 RMS 0.000001826 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000004294 RMS 0.000001095 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 --- 0.00111 0.00162 0.00287 0.01582 0.01644 Eigenvalues --- 0.01684 0.01717 0.02059 0.02320 0.02420 Eigenvalues --- 0.02589 0.02809 0.02896 0.03473 0.03870 Eigenvalues --- 0.04369 0.04514 0.06588 0.07823 0.08747 Eigenvalues --- 0.09265 0.10178 0.10893 0.11455 0.11890 Eigenvalues --- 0.12023 0.12345 0.12772 0.16227 0.18190 Eigenvalues --- 0.18774 0.19531 0.19617 0.19764 0.23765 Eigenvalues --- 0.23892 0.25383 0.27353 0.27934 0.29900 Eigenvalues --- 0.30464 0.32526 0.32798 0.33508 0.34996 Eigenvalues --- 0.35368 0.35422 0.35499 0.35709 0.40682 Eigenvalues --- 0.40945 0.45713 0.45936 0.50294 Angle between quadratic step and forces= 78.67 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00033066 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62978 -0.00000 0.00000 -0.00001 -0.00001 2.62978 R2 2.62759 0.00000 0.00000 0.00001 0.00001 2.62760 R3 2.04829 -0.00000 0.00000 -0.00000 -0.00000 2.04829 R4 2.62772 0.00000 0.00000 0.00001 0.00001 2.62772 R5 2.04752 -0.00000 0.00000 -0.00000 -0.00000 2.04752 R6 2.63029 -0.00000 0.00000 -0.00001 -0.00001 2.63028 R7 2.04827 0.00000 0.00000 0.00000 0.00000 2.04827 R8 2.63925 0.00000 0.00000 0.00001 0.00001 2.63926 R9 2.04927 -0.00000 0.00000 -0.00000 -0.00000 2.04926 R10 2.64094 -0.00000 0.00000 -0.00001 -0.00001 2.64093 R11 2.85822 -0.00000 0.00000 -0.00001 -0.00001 2.85820 R12 2.05087 0.00000 0.00000 0.00000 0.00000 2.05087 R13 2.91661 0.00000 0.00000 0.00001 0.00001 2.91662 R14 2.06774 0.00000 0.00000 0.00000 0.00000 2.06774 R15 2.06609 -0.00000 0.00000 -0.00001 -0.00001 2.06608 R16 2.09613 -0.00000 0.00000 -0.00001 -0.00001 2.09612 R17 2.07049 0.00000 0.00000 0.00000 0.00000 2.07050 R18 2.93481 0.00000 0.00000 0.00001 0.00001 2.93482 R19 2.25664 0.00000 0.00000 -0.00000 -0.00000 2.25664 R20 2.25531 0.00000 0.00000 0.00000 0.00000 2.25531 A1 2.09668 0.00000 0.00000 -0.00000 -0.00000 2.09667 A2 2.09538 0.00000 0.00000 0.00001 0.00001 2.09539 A3 2.09112 -0.00000 0.00000 -0.00001 -0.00001 2.09111 A4 2.08467 0.00000 0.00000 0.00000 0.00000 2.08467 A5 2.09903 0.00000 0.00000 0.00001 0.00001 2.09904 A6 2.09947 -0.00000 0.00000 -0.00001 -0.00001 2.09946 A7 2.09772 -0.00000 0.00000 -0.00000 -0.00000 2.09772 A8 2.09548 -0.00000 0.00000 -0.00001 -0.00001 2.09547 A9 2.08997 0.00000 0.00000 0.00001 0.00001 2.08998 A10 2.11193 -0.00000 0.00000 -0.00000 -0.00000 2.11193 A11 2.08679 0.00000 0.00000 0.00002 0.00002 2.08681 A12 2.08445 -0.00000 0.00000 -0.00001 -0.00001 2.08444 A13 2.06203 0.00000 0.00000 0.00000 0.00000 2.06204 A14 2.11614 -0.00000 0.00000 0.00000 0.00000 2.11614 A15 2.10474 -0.00000 0.00000 -0.00001 -0.00001 2.10474 A16 2.11333 -0.00000 0.00000 -0.00000 -0.00000 2.11332 A17 2.08586 0.00000 0.00000 -0.00000 -0.00000 2.08585 A18 2.08398 0.00000 0.00000 0.00001 0.00001 2.08399 A19 1.96796 -0.00000 0.00000 -0.00002 -0.00002 1.96793 A20 1.90195 0.00000 0.00000 0.00002 0.00002 1.90197 A21 1.90878 0.00000 0.00000 0.00000 0.00000 1.90878 A22 1.91435 0.00000 0.00000 -0.00000 -0.00000 1.91434 A23 1.90565 0.00000 0.00000 0.00000 0.00000 1.90565 A24 1.86217 -0.00000 0.00000 0.00001 0.00001 1.86218 A25 1.90358 -0.00000 0.00000 0.00001 0.00001 1.90359 A26 1.93364 -0.00000 0.00000 -0.00001 -0.00001 1.93363 A27 2.07406 0.00000 0.00000 -0.00001 -0.00001 2.07405 A28 1.80602 0.00000 0.00000 -0.00001 -0.00001 1.80601 A29 1.76702 0.00000 0.00000 0.00007 0.00007 1.76709 A30 1.95182 -0.00000 0.00000 -0.00004 -0.00004 1.95178 A31 2.12156 -0.00000 0.00000 0.00001 0.00001 2.12158 A32 2.09409 0.00000 0.00000 -0.00001 -0.00001 2.09407 A33 2.06456 -0.00000 0.00000 -0.00000 -0.00000 2.06456 D1 0.00295 0.00000 0.00000 0.00001 0.00001 0.00296 D2 3.13835 -0.00000 0.00000 -0.00001 -0.00001 3.13834 D3 -3.13323 0.00000 0.00000 0.00002 0.00002 -3.13320 D4 0.00217 -0.00000 0.00000 0.00001 0.00001 0.00217 D5 0.00119 0.00000 0.00000 0.00001 0.00001 0.00120 D6 -3.13358 0.00000 0.00000 0.00001 0.00001 -3.13357 D7 3.13739 -0.00000 0.00000 -0.00001 -0.00001 3.13738 D8 0.00261 -0.00000 0.00000 0.00000 0.00000 0.00261 D9 -0.00283 -0.00000 0.00000 -0.00002 -0.00002 -0.00284 D10 3.13330 -0.00000 0.00000 -0.00001 -0.00001 3.13328 D11 -3.13822 0.00000 0.00000 -0.00000 -0.00000 -3.13822 D12 -0.00210 0.00000 0.00000 0.00001 0.00001 -0.00209 D13 -0.00145 0.00000 0.00000 0.00001 0.00001 -0.00144 D14 3.13484 -0.00000 0.00000 0.00000 0.00000 3.13484 D15 -3.13759 0.00000 0.00000 0.00000 0.00000 -3.13758 D16 -0.00130 -0.00000 0.00000 -0.00001 -0.00001 -0.00130 D17 0.00547 0.00000 0.00000 0.00001 0.00001 0.00547 D18 -3.11141 0.00000 0.00000 0.00003 0.00003 -3.11138 D19 -3.13083 0.00000 0.00000 0.00002 0.00002 -3.13081 D20 0.03548 0.00000 0.00000 0.00004 0.00004 0.03552 D21 -0.00534 -0.00000 0.00000 -0.00002 -0.00002 -0.00536 D22 3.12944 -0.00000 0.00000 -0.00002 -0.00002 3.12942 D23 3.11170 -0.00000 0.00000 -0.00004 -0.00004 3.11166 D24 -0.03670 -0.00000 0.00000 -0.00005 -0.00005 -0.03675 D25 1.65997 0.00000 0.00000 0.00041 0.00041 1.66038 D26 -2.49328 -0.00000 0.00000 0.00041 0.00041 -2.49287 D27 -0.46373 0.00000 0.00000 0.00042 0.00042 -0.46331 D28 -1.45631 0.00000 0.00000 0.00044 0.00044 -1.45587 D29 0.67363 0.00000 0.00000 0.00043 0.00043 0.67406 D30 2.70318 0.00000 0.00000 0.00045 0.00045 2.70363 D31 3.02160 -0.00000 0.00000 0.00004 0.00004 3.02164 D32 1.04475 0.00000 0.00000 0.00005 0.00005 1.04480 D33 -1.25098 0.00000 0.00000 0.00014 0.00014 -1.25084 D34 0.89866 0.00000 0.00000 0.00004 0.00004 0.89870 D35 -1.07819 0.00000 0.00000 0.00005 0.00005 -1.07814 D36 2.90927 0.00000 0.00000 0.00013 0.00013 2.90940 D37 -1.13612 -0.00000 0.00000 0.00003 0.00003 -1.13609 D38 -3.11297 -0.00000 0.00000 0.00004 0.00004 -3.11293 D39 0.87449 0.00000 0.00000 0.00012 0.00012 0.87461 D40 -0.33960 -0.00000 0.00000 0.00016 0.00016 -0.33944 D41 2.88621 0.00000 0.00000 0.00013 0.00013 2.88634 D42 1.74288 -0.00000 0.00000 0.00022 0.00022 1.74310 D43 -1.31450 0.00000 0.00000 0.00019 0.00019 -1.31430 D44 -2.62725 0.00000 0.00000 0.00022 0.00022 -2.62703 D45 0.59856 0.00000 0.00000 0.00020 0.00020 0.59876 Item Value Threshold Converged? Maximum Force 0.000004 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.001016 0.001800 YES RMS Displacement 0.000331 0.001200 YES Predicted change in Energy=-1.256073D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3916 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3905 -DE/DX = 0.0 ! ! R3 R(1,16) 1.0839 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3905 -DE/DX = 0.0 ! ! R5 R(2,15) 1.0835 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3919 -DE/DX = 0.0 ! ! R7 R(3,14) 1.0839 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3966 -DE/DX = 0.0 ! ! R9 R(4,13) 1.0844 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3975 -DE/DX = 0.0 ! ! R11 R(5,8) 1.5125 -DE/DX = 0.0 ! ! R12 R(6,7) 1.0853 -DE/DX = 0.0 ! ! R13 R(8,9) 1.5434 -DE/DX = 0.0 ! ! R14 R(8,12) 1.0942 -DE/DX = 0.0 ! ! R15 R(8,17) 1.0933 -DE/DX = 0.0 ! ! R16 R(9,10) 1.1092 -DE/DX = 0.0 ! ! R17 R(9,11) 1.0957 -DE/DX = 0.0 ! ! R18 R(9,18) 1.553 -DE/DX = 0.0 ! ! R19 R(18,19) 1.1942 -DE/DX = 0.0 ! ! R20 R(18,20) 1.1935 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.1306 -DE/DX = 0.0 ! ! A2 A(2,1,16) 120.0564 -DE/DX = 0.0 ! ! A3 A(6,1,16) 119.8122 -DE/DX = 0.0 ! ! A4 A(1,2,3) 119.4427 -DE/DX = 0.0 ! ! A5 A(1,2,15) 120.2656 -DE/DX = 0.0 ! ! A6 A(3,2,15) 120.2908 -DE/DX = 0.0 ! ! A7 A(2,3,4) 120.1906 -DE/DX = 0.0 ! ! A8 A(2,3,14) 120.0621 -DE/DX = 0.0 ! ! A9 A(4,3,14) 119.7465 -DE/DX = 0.0 ! ! A10 A(3,4,5) 121.0046 -DE/DX = 0.0 ! ! A11 A(3,4,13) 119.5645 -DE/DX = 0.0 ! ! A12 A(5,4,13) 119.4302 -DE/DX = 0.0 ! ! A13 A(4,5,6) 118.1459 -DE/DX = 0.0 ! ! A14 A(4,5,8) 121.246 -DE/DX = 0.0 ! ! A15 A(6,5,8) 120.5928 -DE/DX = 0.0 ! ! A16 A(1,6,5) 121.0847 -DE/DX = 0.0 ! ! A17 A(1,6,7) 119.5107 -DE/DX = 0.0 ! ! A18 A(5,6,7) 119.4034 -DE/DX = 0.0 ! ! A19 A(5,8,9) 112.7556 -DE/DX = 0.0 ! ! A20 A(5,8,12) 108.9738 -DE/DX = 0.0 ! ! A21 A(5,8,17) 109.3648 -DE/DX = 0.0 ! ! A22 A(9,8,12) 109.6839 -DE/DX = 0.0 ! ! A23 A(9,8,17) 109.1855 -DE/DX = 0.0 ! ! A24 A(12,8,17) 106.6945 -DE/DX = 0.0 ! ! A25 A(8,9,10) 109.067 -DE/DX = 0.0 ! ! A26 A(8,9,11) 110.7893 -DE/DX = 0.0 ! ! A27 A(8,9,18) 118.8346 -DE/DX = 0.0 ! ! A28 A(10,9,11) 103.4776 -DE/DX = 0.0 ! ! A29 A(10,9,18) 101.2429 -DE/DX = 0.0 ! ! A30 A(11,9,18) 111.8312 -DE/DX = 0.0 ! ! A31 A(9,18,19) 121.5566 -DE/DX = 0.0 ! ! A32 A(9,18,20) 119.9822 -DE/DX = 0.0 ! ! A33 A(19,18,20) 118.2908 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.1691 -DE/DX = 0.0 ! ! D2 D(6,1,2,15) 179.814 -DE/DX = 0.0 ! ! D3 D(16,1,2,3) -179.5208 -DE/DX = 0.0 ! ! D4 D(16,1,2,15) 0.1241 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.0683 -DE/DX = 0.0 ! ! D6 D(2,1,6,7) -179.5411 -DE/DX = 0.0 ! ! D7 D(16,1,6,5) 179.759 -DE/DX = 0.0 ! ! D8 D(16,1,6,7) 0.1495 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -0.1619 -DE/DX = 0.0 ! ! D10 D(1,2,3,14) 179.5246 -DE/DX = 0.0 ! ! D11 D(15,2,3,4) -179.8067 -DE/DX = 0.0 ! ! D12 D(15,2,3,14) -0.1202 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -0.0831 -DE/DX = 0.0 ! ! D14 D(2,3,4,13) 179.613 -DE/DX = 0.0 ! ! D15 D(14,3,4,5) -179.7705 -DE/DX = 0.0 ! ! D16 D(14,3,4,13) -0.0744 -DE/DX = 0.0 ! ! D17 D(3,4,5,6) 0.3132 -DE/DX = 0.0 ! ! D18 D(3,4,5,8) -178.2707 -DE/DX = 0.0 ! ! D19 D(13,4,5,6) -179.3833 -DE/DX = 0.0 ! ! D20 D(13,4,5,8) 2.0328 -DE/DX = 0.0 ! ! D21 D(4,5,6,1) -0.3061 -DE/DX = 0.0 ! ! D22 D(4,5,6,7) 179.3038 -DE/DX = 0.0 ! ! D23 D(8,5,6,1) 178.2875 -DE/DX = 0.0 ! ! D24 D(8,5,6,7) -2.1026 -DE/DX = 0.0 ! ! D25 D(4,5,8,9) 95.1091 -DE/DX = 0.0 ! ! D26 D(4,5,8,12) -142.8543 -DE/DX = 0.0 ! ! D27 D(4,5,8,17) -26.5698 -DE/DX = 0.0 ! ! D28 D(6,5,8,9) -83.4403 -DE/DX = 0.0 ! ! D29 D(6,5,8,12) 38.5963 -DE/DX = 0.0 ! ! D30 D(6,5,8,17) 154.8808 -DE/DX = 0.0 ! ! D31 D(5,8,9,10) 173.1249 -DE/DX = 0.0 ! ! D32 D(5,8,9,11) 59.8597 -DE/DX = 0.0 ! ! D33 D(5,8,9,18) -71.6757 -DE/DX = 0.0 ! ! D34 D(12,8,9,10) 51.4894 -DE/DX = 0.0 ! ! D35 D(12,8,9,11) -61.7758 -DE/DX = 0.0 ! ! D36 D(12,8,9,18) 166.6889 -DE/DX = 0.0 ! ! D37 D(17,8,9,10) -65.0948 -DE/DX = 0.0 ! ! D38 D(17,8,9,11) -178.36 -DE/DX = 0.0 ! ! D39 D(17,8,9,18) 50.1046 -DE/DX = 0.0 ! ! D40 D(8,9,18,19) -19.4576 -DE/DX = 0.0 ! ! D41 D(8,9,18,20) 165.3677 -DE/DX = 0.0 ! ! D42 D(10,9,18,19) 99.8596 -DE/DX = 0.0 ! ! D43 D(10,9,18,20) -75.3151 -DE/DX = 0.0 ! ! D44 D(11,9,18,19) -150.5303 -DE/DX = 0.0 ! ! D45 D(11,9,18,20) 34.2949 -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 0.283986D+00 0.721821D+00 0.240773D+01 x 0.157776D-01 0.401028D-01 0.133768D+00 y -0.503840D-01 -0.128063D+00 -0.427174D+00 z -0.279035D+00 -0.709236D+00 -0.236576D+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 0.106475D+03 0.157779D+02 0.175553D+02 aniso 0.435243D+02 0.644963D+01 0.717619D+01 xx 0.123327D+03 0.182752D+02 0.203339D+02 yx 0.710888D+01 0.105343D+01 0.117210D+01 yy 0.949612D+02 0.140718D+02 0.156570D+02 zx -0.133047D+02 -0.197155D+01 -0.219364D+01 zy 0.134677D+02 0.199570D+01 0.222052D+01 zz 0.101137D+03 0.149869D+02 0.166752D+02 ---------------------------------------------------------------------- Dipole orientation: 6 0.68577639 1.57661344 -0.36958984 6 0.38962487 0.37068495 -2.68773379 6 2.16475249 -1.40876990 -3.45412170 6 4.22262707 -1.97171947 -1.91572304 6 4.54969681 -0.76968985 0.41103652 6 2.74521381 1.00733969 1.15975019 1 2.94995205 1.94883587 2.97020464 6 6.82017089 -1.31977895 2.05777444 6 8.98947367 0.58930610 1.66263797 1 10.48918775 0.22488066 3.08102699 1 8.36479532 2.51326811 2.10431664 1 6.23221846 -1.30543575 4.04011297 1 5.58904016 -3.37130495 -2.52692663 1 1.94489535 -2.37007316 -5.24938337 1 -1.21663253 0.80696523 -3.88019106 1 -0.69448079 2.95604838 0.25295333 1 7.51128097 -3.22525126 1.65744990 5 10.52717342 0.48745114 -0.83500562 1 10.54030731 -1.35386645 -2.13953057 1 11.86083249 2.21335636 -1.40862947 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.283986D+00 0.721821D+00 0.240773D+01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.283986D+00 0.721821D+00 0.240773D+01 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 0.106475D+03 0.157779D+02 0.175553D+02 aniso 0.435243D+02 0.644963D+01 0.717619D+01 xx 0.121860D+03 0.180577D+02 0.200919D+02 yx -0.101428D+02 -0.150301D+01 -0.167233D+01 yy 0.905464D+02 0.134176D+02 0.149291D+02 zx 0.127918D+02 0.189555D+01 0.210909D+01 zy 0.109359D+02 0.162054D+01 0.180309D+01 zz 0.107019D+03 0.158585D+02 0.176450D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-2\Freq\RB3LYP\6-311+G(2d,p)\C8H11B1\ESSELMAN\02-Sep -2026\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+ G(2d,p) Freq\\C8H11B Markovnikov BH3 styrene product\\0,1\C,0.34731831 5,-0.7845584817,0.3603512356\C,0.125865153,0.0603197384,1.4437484395\C ,1.0459096701,1.063639062,1.7273573462\C,2.1799044695,1.2177908181,0.9 351131504\C,2.417956935,0.3742155057,-0.1522208036\C,1.4818891638,-0.6 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IF THERE IS ONE WAY BETTER THAN ANOTHER IT IS THE WAY OF NATURE. -- ARISTOTLE Job cpu time: 0 days 0 hours 54 minutes 47.0 seconds. Elapsed time: 0 days 0 hours 3 minutes 27.1 seconds. File lengths (MBytes): RWF= 158 Int= 0 D2E= 0 Chk= 9 Scr= 1 Normal termination of Gaussian 16 at Wed Sep 2 03:48:19 2026.