Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/395866/Gau-68963.inp" -scrdir="/scratch/webmo-1704971/395866/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 68964. 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 1.39162 B2 1.39053 B3 1.39189 B4 1.39663 B5 1.39046 B6 1.08528 B7 1.5125 B8 1.5434 B9 1.10923 B10 1.09566 B11 1.0942 B12 1.08443 B13 1.0839 B14 1.0835 B15 1.08391 B16 1.09333 B17 1.55304 B18 1.19416 B19 1.19346 A1 119.44267 A2 120.19061 A3 121.00461 A4 120.13061 A5 119.5107 A6 120.59284 A7 112.75563 A8 109.06706 A9 110.78924 A10 108.97382 A11 119.43018 A12 119.74651 A13 120.2656 A14 120.05645 A15 109.97527 A16 170.72025 A17 110.24056 A18 118.29084 D1 -0.16183 D2 -0.08307 D3 0.16906 D4 -179.54116 D5 178.28747 D6 -83.44036 D7 64.80051 D8 -48.46469 D9 38.59634 D10 -179.38326 D11 -179.77047 D12 179.81402 D13 -179.52081 D14 -25.1782 D15 -75.64648 D16 -115.60789 D17 166.44049 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3916 estimate D2E/DX2 ! ! R2 R(1,6) 1.3905 estimate D2E/DX2 ! ! R3 R(1,16) 1.0839 estimate D2E/DX2 ! ! R4 R(2,3) 1.3905 estimate D2E/DX2 ! ! R5 R(2,15) 1.0835 estimate D2E/DX2 ! ! R6 R(3,4) 1.3919 estimate D2E/DX2 ! ! R7 R(3,14) 1.0839 estimate D2E/DX2 ! ! R8 R(4,5) 1.3966 estimate D2E/DX2 ! ! R9 R(4,13) 1.0844 estimate D2E/DX2 ! ! R10 R(5,6) 1.3975 estimate D2E/DX2 ! ! R11 R(5,8) 1.5125 estimate D2E/DX2 ! ! R12 R(6,7) 1.0853 estimate D2E/DX2 ! ! R13 R(8,9) 1.5434 estimate D2E/DX2 ! ! R14 R(8,12) 1.0942 estimate D2E/DX2 ! ! R15 R(8,17) 1.0933 estimate D2E/DX2 ! ! R16 R(9,10) 1.1092 estimate D2E/DX2 ! ! R17 R(9,11) 1.0957 estimate D2E/DX2 ! ! R18 R(9,18) 1.553 estimate D2E/DX2 ! ! R19 R(18,19) 1.1942 estimate D2E/DX2 ! ! R20 R(18,20) 1.1935 estimate D2E/DX2 ! ! A1 A(2,1,6) 120.1306 estimate D2E/DX2 ! ! A2 A(2,1,16) 120.0564 estimate D2E/DX2 ! ! A3 A(6,1,16) 119.8122 estimate D2E/DX2 ! ! A4 A(1,2,3) 119.4427 estimate D2E/DX2 ! ! A5 A(1,2,15) 120.2656 estimate D2E/DX2 ! ! A6 A(3,2,15) 120.2908 estimate D2E/DX2 ! ! A7 A(2,3,4) 120.1906 estimate D2E/DX2 ! ! A8 A(2,3,14) 120.0621 estimate D2E/DX2 ! ! A9 A(4,3,14) 119.7465 estimate D2E/DX2 ! ! A10 A(3,4,5) 121.0046 estimate D2E/DX2 ! ! A11 A(3,4,13) 119.5645 estimate D2E/DX2 ! ! A12 A(5,4,13) 119.4302 estimate D2E/DX2 ! ! A13 A(4,5,6) 118.1458 estimate D2E/DX2 ! ! A14 A(4,5,8) 121.246 estimate D2E/DX2 ! ! A15 A(6,5,8) 120.5928 estimate D2E/DX2 ! ! A16 A(1,6,5) 121.0847 estimate D2E/DX2 ! ! A17 A(1,6,7) 119.5107 estimate D2E/DX2 ! ! A18 A(5,6,7) 119.4034 estimate D2E/DX2 ! ! A19 A(5,8,9) 112.7556 estimate D2E/DX2 ! ! A20 A(5,8,12) 108.9738 estimate D2E/DX2 ! ! A21 A(5,8,17) 109.3648 estimate D2E/DX2 ! ! A22 A(9,8,12) 109.6839 estimate D2E/DX2 ! ! A23 A(9,8,17) 109.1855 estimate D2E/DX2 ! ! A24 A(12,8,17) 106.6945 estimate D2E/DX2 ! ! A25 A(8,9,10) 109.0671 estimate D2E/DX2 ! ! A26 A(8,9,11) 110.7892 estimate D2E/DX2 ! ! A27 A(8,9,18) 118.8346 estimate D2E/DX2 ! ! A28 A(10,9,11) 103.4776 estimate D2E/DX2 ! ! A29 A(10,9,18) 101.2429 estimate D2E/DX2 ! ! A30 A(11,9,18) 111.8312 estimate D2E/DX2 ! ! A31 A(9,18,19) 121.5566 estimate D2E/DX2 ! ! A32 A(9,18,20) 119.9822 estimate D2E/DX2 ! ! A33 A(19,18,20) 118.2908 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 0.1691 estimate D2E/DX2 ! ! D2 D(6,1,2,15) 179.814 estimate D2E/DX2 ! ! D3 D(16,1,2,3) -179.5208 estimate D2E/DX2 ! ! D4 D(16,1,2,15) 0.1241 estimate D2E/DX2 ! ! D5 D(2,1,6,5) 0.0683 estimate D2E/DX2 ! ! D6 D(2,1,6,7) -179.5412 estimate D2E/DX2 ! ! D7 D(16,1,6,5) 179.759 estimate D2E/DX2 ! ! D8 D(16,1,6,7) 0.1495 estimate D2E/DX2 ! ! D9 D(1,2,3,4) -0.1618 estimate D2E/DX2 ! ! D10 D(1,2,3,14) 179.5246 estimate D2E/DX2 ! ! D11 D(15,2,3,4) -179.8067 estimate D2E/DX2 ! ! D12 D(15,2,3,14) -0.1203 estimate D2E/DX2 ! ! D13 D(2,3,4,5) -0.0831 estimate D2E/DX2 ! ! D14 D(2,3,4,13) 179.613 estimate D2E/DX2 ! ! D15 D(14,3,4,5) -179.7705 estimate D2E/DX2 ! ! D16 D(14,3,4,13) -0.0744 estimate D2E/DX2 ! ! D17 D(3,4,5,6) 0.3132 estimate D2E/DX2 ! ! D18 D(3,4,5,8) -178.2707 estimate D2E/DX2 ! ! D19 D(13,4,5,6) -179.3833 estimate D2E/DX2 ! ! D20 D(13,4,5,8) 2.0329 estimate D2E/DX2 ! ! D21 D(4,5,6,1) -0.306 estimate D2E/DX2 ! ! D22 D(4,5,6,7) 179.3039 estimate D2E/DX2 ! ! D23 D(8,5,6,1) 178.2875 estimate D2E/DX2 ! ! D24 D(8,5,6,7) -2.1026 estimate D2E/DX2 ! ! D25 D(4,5,8,9) 95.109 estimate D2E/DX2 ! ! D26 D(4,5,8,12) -142.8543 estimate D2E/DX2 ! ! D27 D(4,5,8,17) -26.5698 estimate D2E/DX2 ! ! D28 D(6,5,8,9) -83.4404 estimate D2E/DX2 ! ! D29 D(6,5,8,12) 38.5963 estimate D2E/DX2 ! ! D30 D(6,5,8,17) 154.8808 estimate D2E/DX2 ! ! D31 D(5,8,9,10) 64.8005 estimate D2E/DX2 ! ! D32 D(5,8,9,11) -48.4647 estimate D2E/DX2 ! ! D33 D(5,8,9,18) 180.0 estimate D2E/DX2 ! ! D34 D(12,8,9,10) -56.835 estimate D2E/DX2 ! ! D35 D(12,8,9,11) -170.1002 estimate D2E/DX2 ! ! D36 D(12,8,9,18) 58.3645 estimate D2E/DX2 ! ! D37 D(17,8,9,10) -173.4193 estimate D2E/DX2 ! ! D38 D(17,8,9,11) 73.3155 estimate D2E/DX2 ! ! D39 D(17,8,9,18) -58.2198 estimate D2E/DX2 ! ! D40 D(8,9,18,19) -19.4576 estimate D2E/DX2 ! ! D41 D(8,9,18,20) 165.3677 estimate D2E/DX2 ! ! D42 D(10,9,18,19) 99.8597 estimate D2E/DX2 ! ! D43 D(10,9,18,20) -75.3151 estimate D2E/DX2 ! ! D44 D(11,9,18,19) -150.5303 estimate D2E/DX2 ! ! D45 D(11,9,18,20) 34.295 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 1.391622 3 6 0 1.210938 0.000000 2.075139 4 6 0 2.411868 -0.003398 1.371497 5 6 0 2.427413 -0.008590 -0.025040 6 6 0 1.202582 -0.003549 -0.697974 7 1 0 1.190877 0.004050 -1.783160 8 6 0 3.728561 -0.051324 -0.795008 9 6 0 4.133920 -1.483502 -1.203228 10 1 0 3.383622 -1.883284 -1.915695 11 1 0 4.063825 -2.165933 -0.348921 12 1 0 3.634118 0.573705 -1.688147 13 1 0 3.350355 0.003007 1.914802 14 1 0 1.222672 0.007784 3.158944 15 1 0 -0.935802 0.005799 1.937717 16 1 0 -0.938128 0.007846 -0.542880 17 1 0 4.524151 0.387775 -0.187068 18 5 0 5.449920 -1.690680 -2.001438 19 1 0 5.968543 -0.793703 -2.595141 20 1 0 5.920216 -2.782861 -2.102990 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391622 0.000000 3 C 2.402618 1.390527 0.000000 4 C 2.774550 2.411955 1.391890 0.000000 5 C 2.427557 2.810576 2.427063 1.396633 0.000000 6 C 1.390461 2.410939 2.773128 2.396891 1.397525 7 H 2.144263 3.390788 3.858353 3.382711 2.149457 8 C 3.812721 4.322748 3.818220 2.535690 1.512502 9 C 4.553881 5.101305 4.635978 3.432984 2.544731 10 H 4.320364 5.092543 4.918747 3.909464 2.829026 11 H 4.618190 4.922949 4.325077 3.219527 2.727062 12 H 4.047936 4.798012 4.512567 3.344901 2.135680 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 2.149987 3.387118 3.858425 3.405186 17 H 4.544591 4.807346 4.030550 2.654031 2.140016 18 B 6.046965 6.638741 6.119301 4.842868 3.983858 19 H 6.556541 7.221340 6.713887 5.385976 4.445382 20 H 6.871378 7.416575 6.883195 5.666214 4.920785 6 7 8 9 10 6 C 0.000000 7 H 1.085276 0.000000 8 C 2.528294 2.723848 0.000000 9 C 3.322392 3.348228 1.543404 0.000000 10 H 3.126209 2.896156 2.175086 1.109226 0.000000 11 H 3.603395 3.875525 2.187000 1.095657 1.731285 12 H 2.688128 2.510569 1.094201 2.171877 2.480185 13 H 3.382244 4.282320 2.736616 3.542004 4.269884 14 H 3.856987 4.942208 4.681529 5.452324 5.830764 15 H 3.394059 4.285755 5.406231 6.147002 6.088911 16 H 2.146350 2.463934 4.673869 5.327837 4.913096 17 H 3.383339 3.715571 1.093327 2.164842 3.073543 18 B 4.752401 4.589030 2.665716 1.553035 2.077026 19 H 5.190180 4.911396 2.968017 2.403973 2.886286 20 H 5.652851 5.498710 3.738377 2.385112 2.697894 11 12 13 14 15 11 H 0.000000 12 H 3.079576 0.000000 13 H 3.215242 3.658888 0.000000 14 H 5.010220 5.443310 2.464740 0.000000 15 H 5.911125 5.861192 4.286219 2.480002 0.000000 16 H 5.457331 4.747342 4.942804 4.286323 2.480599 17 H 2.599907 1.754984 2.437971 4.715925 5.871261 18 B 2.208606 2.919371 4.755385 6.883600 7.692362 19 H 3.249072 2.853416 5.275343 7.501677 8.297950 20 H 2.627460 4.082263 5.523396 7.585682 8.432611 16 17 18 19 20 16 H 0.000000 17 H 5.487025 0.000000 18 B 6.769013 2.910148 0.000000 19 H 7.249576 3.046469 1.194161 0.000000 20 H 7.566959 3.958874 1.193461 2.049706 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 -2.013730 1.233181 -0.117530 2 6 0 -2.735472 0.060904 -0.321164 3 6 0 -2.101048 -1.167264 -0.170573 4 6 0 -0.754510 -1.221481 0.177640 5 6 0 -0.016210 -0.053374 0.380187 6 6 0 -0.668745 1.173302 0.230050 7 1 0 -0.117413 2.093656 0.393771 8 6 0 1.456529 -0.105232 0.720794 9 6 0 2.361865 0.037685 -0.520993 10 1 0 2.219852 1.046937 -0.958743 11 1 0 2.034319 -0.635902 -1.320655 12 1 0 1.684376 0.690409 1.436559 13 1 0 -0.271487 -2.184833 0.298558 14 1 0 -2.655533 -2.086658 -0.319206 15 1 0 -3.784391 0.104969 -0.589131 16 1 0 -2.500288 2.195808 -0.224651 17 1 0 1.679789 -1.051311 1.221246 18 5 0 3.903013 0.003618 -0.332254 19 1 0 4.407377 0.213424 0.729640 20 1 0 4.616256 -0.150918 -1.276581 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3828099 0.8837286 0.7916486 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 389.0323688581 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= 2.19D-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) = -336.404879869 A.U. after 13 cycles NFock= 13 Conv=0.38D-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 -- -10.18131 -10.17663 -10.17472 -10.17451 -10.17247 Alpha occ. eigenvalues -- -10.17240 -10.17230 -10.15898 -6.74790 -0.86309 Alpha occ. eigenvalues -- -0.79235 -0.74936 -0.72940 -0.64488 -0.61004 Alpha occ. eigenvalues -- -0.58351 -0.51695 -0.49285 -0.47440 -0.45827 Alpha occ. eigenvalues -- -0.43215 -0.42295 -0.42019 -0.40448 -0.36999 Alpha occ. eigenvalues -- -0.36221 -0.35565 -0.34064 -0.32703 -0.31953 Alpha occ. eigenvalues -- -0.25786 -0.24859 Alpha virt. eigenvalues -- -0.05897 -0.01569 -0.01449 -0.00168 0.01323 Alpha virt. eigenvalues -- 0.01865 0.02328 0.03063 0.03953 0.04514 Alpha virt. eigenvalues -- 0.04903 0.05626 0.06340 0.07078 0.07265 Alpha virt. eigenvalues -- 0.07783 0.09169 0.09345 0.10735 0.11024 Alpha virt. eigenvalues -- 0.11616 0.11932 0.12992 0.13619 0.14006 Alpha virt. eigenvalues -- 0.14416 0.15128 0.15776 0.16390 0.17318 Alpha virt. eigenvalues -- 0.18048 0.18118 0.18427 0.18700 0.19662 Alpha virt. eigenvalues -- 0.20067 0.20342 0.20476 0.21461 0.22123 Alpha virt. eigenvalues -- 0.22290 0.23141 0.23595 0.23681 0.23983 Alpha virt. eigenvalues -- 0.24767 0.25367 0.25806 0.26459 0.27840 Alpha virt. eigenvalues -- 0.28044 0.28750 0.29900 0.32355 0.33204 Alpha virt. eigenvalues -- 0.33892 0.34306 0.35133 0.38391 0.39462 Alpha virt. eigenvalues -- 0.40731 0.43595 0.43762 0.44679 0.47522 Alpha virt. eigenvalues -- 0.47776 0.49373 0.49945 0.50645 0.51547 Alpha virt. eigenvalues -- 0.51978 0.52363 0.53336 0.53874 0.54516 Alpha virt. eigenvalues -- 0.55268 0.55608 0.56391 0.57074 0.58526 Alpha virt. eigenvalues -- 0.61087 0.61344 0.62742 0.63457 0.64076 Alpha virt. eigenvalues -- 0.64427 0.64665 0.65193 0.65312 0.67547 Alpha virt. eigenvalues -- 0.67908 0.68952 0.69656 0.71051 0.73207 Alpha virt. eigenvalues -- 0.73810 0.74947 0.76415 0.77433 0.77919 Alpha virt. eigenvalues -- 0.78385 0.79750 0.80071 0.81160 0.81445 Alpha virt. eigenvalues -- 0.82917 0.83116 0.83795 0.85143 0.85306 Alpha virt. eigenvalues -- 0.86441 0.88007 0.90608 0.91670 0.93724 Alpha virt. eigenvalues -- 0.95729 0.99518 1.01153 1.05056 1.06418 Alpha virt. eigenvalues -- 1.10546 1.10816 1.11011 1.15189 1.19419 Alpha virt. eigenvalues -- 1.19862 1.21432 1.23744 1.26496 1.27679 Alpha virt. eigenvalues -- 1.29695 1.32604 1.32873 1.33264 1.33486 Alpha virt. eigenvalues -- 1.35773 1.36313 1.37163 1.39741 1.42217 Alpha virt. eigenvalues -- 1.44513 1.48683 1.51034 1.52671 1.54888 Alpha virt. eigenvalues -- 1.57129 1.59412 1.60013 1.61426 1.63314 Alpha virt. eigenvalues -- 1.65415 1.68169 1.71087 1.74084 1.74281 Alpha virt. eigenvalues -- 1.77124 1.78563 1.79888 1.83308 1.87592 Alpha virt. eigenvalues -- 1.91748 1.92809 1.93443 1.96339 1.99185 Alpha virt. eigenvalues -- 2.00273 2.00874 2.08584 2.10830 2.11885 Alpha virt. eigenvalues -- 2.16843 2.18074 2.20750 2.22842 2.24037 Alpha virt. eigenvalues -- 2.25586 2.26715 2.33703 2.33869 2.34841 Alpha virt. eigenvalues -- 2.37505 2.38461 2.42511 2.47681 2.53243 Alpha virt. eigenvalues -- 2.59687 2.61022 2.65516 2.66459 2.66865 Alpha virt. eigenvalues -- 2.67273 2.73355 2.73988 2.74332 2.75060 Alpha virt. eigenvalues -- 2.77110 2.77730 2.80799 2.83523 2.84362 Alpha virt. eigenvalues -- 2.84654 2.88603 2.89904 2.93361 2.96340 Alpha virt. eigenvalues -- 2.97905 3.03823 3.04260 3.08201 3.10814 Alpha virt. eigenvalues -- 3.11549 3.13393 3.15972 3.17233 3.20068 Alpha virt. eigenvalues -- 3.25846 3.26134 3.27266 3.30084 3.30729 Alpha virt. eigenvalues -- 3.31448 3.31825 3.32967 3.37507 3.39474 Alpha virt. eigenvalues -- 3.42696 3.43336 3.46138 3.48876 3.50642 Alpha virt. eigenvalues -- 3.53850 3.54234 3.55571 3.57327 3.58072 Alpha virt. eigenvalues -- 3.59062 3.61370 3.62734 3.66475 3.67006 Alpha virt. eigenvalues -- 3.67680 3.70595 3.72225 3.73497 3.75710 Alpha virt. eigenvalues -- 3.76540 3.79668 3.81707 3.87173 3.89330 Alpha virt. eigenvalues -- 3.90092 3.93949 3.94620 3.96574 3.97835 Alpha virt. eigenvalues -- 4.07432 4.11232 4.17503 4.21680 4.24619 Alpha virt. eigenvalues -- 4.31481 4.43442 4.54070 4.58560 4.67420 Alpha virt. eigenvalues -- 4.83133 4.88910 5.30076 14.66185 23.65669 Alpha virt. eigenvalues -- 23.89126 23.99797 24.00623 24.06055 24.09572 Alpha virt. eigenvalues -- 24.11545 24.19332 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.515134 0.267938 0.424858 -0.474548 0.490674 -0.012971 2 C 0.267938 5.059405 0.269145 0.203964 -0.399140 0.186250 3 C 0.424858 0.269145 5.587602 -0.157131 0.558176 -0.442930 4 C -0.474548 0.203964 -0.157131 6.145408 -0.205903 0.055978 5 C 0.490674 -0.399140 0.558176 -0.205903 6.175414 -0.170732 6 C -0.012971 0.186250 -0.442930 0.055978 -0.170732 5.811274 7 H -0.081627 0.027284 -0.014534 0.051908 -0.052384 0.392679 8 C -0.311089 0.092706 -0.345929 0.301949 -1.025709 0.358467 9 C 0.053199 -0.008276 0.046399 0.017494 0.338461 -0.073344 10 H -0.000754 0.001916 -0.006738 -0.000263 -0.068466 0.017803 11 H -0.003748 0.002380 -0.004020 -0.020809 -0.048791 0.042423 12 H -0.008691 0.003525 -0.009925 0.034831 -0.136034 0.001480 13 H -0.013372 0.028545 -0.063502 0.406822 -0.069626 0.036003 14 H 0.024881 -0.065004 0.420372 -0.057491 0.019714 -0.010669 15 H -0.084647 0.436166 -0.079149 0.033570 -0.006878 0.036052 16 H 0.426228 -0.070256 0.026607 -0.011557 0.026418 -0.064963 17 H -0.003625 0.000268 0.005871 -0.009744 -0.114221 0.015151 18 B -0.004346 0.000693 -0.002768 -0.003391 -0.009746 0.013927 19 H 0.000057 0.000075 -0.000255 -0.004001 -0.027482 0.009272 20 H -0.000217 0.000023 -0.000045 0.001868 0.001343 -0.002746 7 8 9 10 11 12 1 C -0.081627 -0.311089 0.053199 -0.000754 -0.003748 -0.008691 2 C 0.027284 0.092706 -0.008276 0.001916 0.002380 0.003525 3 C -0.014534 -0.345929 0.046399 -0.006738 -0.004020 -0.009925 4 C 0.051908 0.301949 0.017494 -0.000263 -0.020809 0.034831 5 C -0.052384 -1.025709 0.338461 -0.068466 -0.048791 -0.136034 6 C 0.392679 0.358467 -0.073344 0.017803 0.042423 0.001480 7 H 0.595577 0.013259 -0.006382 0.000840 0.000304 0.002515 8 C 0.013259 6.416153 -0.234913 0.010793 -0.004172 0.500415 9 C -0.006382 -0.234913 5.521148 0.367618 0.378487 -0.058961 10 H 0.000840 0.010793 0.367618 0.558316 -0.016697 -0.007399 11 H 0.000304 -0.004172 0.378487 -0.016697 0.560274 0.007736 12 H 0.002515 0.500415 -0.058961 -0.007399 0.007736 0.580174 13 H -0.000454 0.009215 -0.003925 0.000146 0.000465 0.000020 14 H 0.000112 0.002043 0.000125 -0.000000 0.000022 0.000024 15 H -0.000462 0.001277 -0.000396 -0.000000 -0.000001 -0.000003 16 H -0.006437 0.001305 0.000135 0.000034 0.000000 -0.000031 17 H 0.000068 0.475574 -0.041300 0.007736 -0.002154 -0.033148 18 B 0.000551 0.014211 0.245691 -0.013206 -0.023347 0.003784 19 H 0.000005 0.044619 -0.099359 0.004666 0.004267 0.001426 20 H 0.000011 0.009267 -0.067878 0.000114 -0.004314 -0.000104 13 14 15 16 17 18 1 C -0.013372 0.024881 -0.084647 0.426228 -0.003625 -0.004346 2 C 0.028545 -0.065004 0.436166 -0.070256 0.000268 0.000693 3 C -0.063502 0.420372 -0.079149 0.026607 0.005871 -0.002768 4 C 0.406822 -0.057491 0.033570 -0.011557 -0.009744 -0.003391 5 C -0.069626 0.019714 -0.006878 0.026418 -0.114221 -0.009746 6 C 0.036003 -0.010669 0.036052 -0.064963 0.015151 0.013927 7 H -0.000454 0.000112 -0.000462 -0.006437 0.000068 0.000551 8 C 0.009215 0.002043 0.001277 0.001305 0.475574 0.014211 9 C -0.003925 0.000125 -0.000396 0.000135 -0.041300 0.245691 10 H 0.000146 -0.000000 -0.000000 0.000034 0.007736 -0.013206 11 H 0.000465 0.000022 -0.000001 0.000000 -0.002154 -0.023347 12 H 0.000020 0.000024 -0.000003 -0.000031 -0.033148 0.003784 13 H 0.594334 -0.006393 -0.000454 0.000111 0.004527 0.000272 14 H -0.006393 0.596007 -0.005723 -0.000436 -0.000046 0.000035 15 H -0.000454 -0.005723 0.595222 -0.005635 -0.000004 -0.000011 16 H 0.000111 -0.000436 -0.005635 0.596029 0.000027 0.000033 17 H 0.004527 -0.000046 -0.000004 0.000027 0.591521 -0.002156 18 B 0.000272 0.000035 -0.000011 0.000033 -0.002156 3.775882 19 H 0.000006 -0.000000 0.000000 -0.000000 0.000600 0.459013 20 H 0.000008 0.000000 -0.000000 0.000000 0.000141 0.452731 19 20 1 C 0.000057 -0.000217 2 C 0.000075 0.000023 3 C -0.000255 -0.000045 4 C -0.004001 0.001868 5 C -0.027482 0.001343 6 C 0.009272 -0.002746 7 H 0.000005 0.000011 8 C 0.044619 0.009267 9 C -0.099359 -0.067878 10 H 0.004666 0.000114 11 H 0.004267 -0.004314 12 H 0.001426 -0.000104 13 H 0.000006 0.000008 14 H -0.000000 0.000000 15 H 0.000000 -0.000000 16 H -0.000000 0.000000 17 H 0.000600 0.000141 18 B 0.459013 0.452731 19 H 0.656926 -0.021382 20 H -0.021382 0.654734 Mulliken charges: 1 1 C -0.203336 2 C -0.037608 3 C -0.212105 4 C -0.308955 5 C 0.724912 6 C -0.198404 7 H 0.077166 8 C -0.329442 9 C -0.374024 10 H 0.143543 11 H 0.131693 12 H 0.118366 13 H 0.077251 14 H 0.082426 15 H 0.081075 16 H 0.082387 17 H 0.104914 18 B 0.092147 19 H -0.028453 20 H -0.023553 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.120948 2 C 0.043467 3 C -0.129678 4 C -0.231704 5 C 0.724912 6 C -0.121239 8 C -0.106162 9 C -0.098788 18 B 0.040141 Electronic spatial extent (au): = 1483.6040 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2537 Y= 0.0507 Z= -0.1109 Tot= 0.2814 Quadrupole moment (field-independent basis, Debye-Ang): XX= -58.3861 YY= -51.1621 ZZ= -60.0309 XY= 0.0165 XZ= 1.6281 YZ= -0.2449 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.8597 YY= 5.3643 ZZ= -3.5045 XY= 0.0165 XZ= 1.6281 YZ= -0.2449 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -62.1776 YYY= 0.0790 ZZZ= 2.2753 XYY= -5.6403 XXY= -0.3439 XXZ= -3.7168 XZZ= -3.1762 YZZ= 0.1308 YYZ= 0.3830 XYZ= -1.6100 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1913.5760 YYYY= -314.1164 ZZZZ= -162.5870 XXXY= -4.0717 XXXZ= 37.9298 YYYX= -0.4077 YYYZ= -0.7669 ZZZX= 7.9078 ZZZY= 0.4752 XXYY= -322.4308 XXZZ= -349.7750 YYZZ= -87.0309 XXYZ= -5.8151 YYXZ= 4.8055 ZZXY= 0.8842 N-N= 3.890323688581D+02 E-N=-1.557006203304D+03 KE= 3.348207818259D+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 0.000049045 -0.000074576 -0.000065745 2 6 0.000019969 0.000031223 -0.000014411 3 6 0.000241091 -0.000021313 0.000134166 4 6 -0.000567744 -0.000095589 -0.000869351 5 6 -0.000276617 0.001037510 0.000271863 6 6 0.000115411 0.000103999 0.000340523 7 1 -0.000065860 0.000006765 -0.000095736 8 6 -0.001913072 -0.001079682 0.000793395 9 6 0.001593848 0.000157386 -0.001521320 10 1 -0.000196691 -0.000513571 0.001212615 11 1 -0.000195042 -0.000029878 0.000039700 12 1 0.001709310 -0.000664257 -0.000174850 13 1 0.000430823 0.000005013 0.000233536 14 1 -0.000042922 -0.000027682 0.000025570 15 1 0.000019314 0.000003251 0.000005129 16 1 -0.000018321 0.000024235 0.000009062 17 1 -0.000208850 0.000288637 0.000047940 18 5 -0.001404050 0.000325537 -0.001274097 19 1 0.000547187 0.000528676 0.000494291 20 1 0.000163172 -0.000005682 0.000407721 ------------------------------------------------------------------- Cartesian Forces: Max 0.001913072 RMS 0.000621699 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002321487 RMS 0.000451246 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 0.00594 0.00601 0.00611 0.01504 Eigenvalues --- 0.02137 0.02163 0.02170 0.02190 0.02203 Eigenvalues --- 0.02206 0.02207 0.02210 0.03183 0.04005 Eigenvalues --- 0.05186 0.05336 0.09378 0.10464 0.12847 Eigenvalues --- 0.13612 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21932 0.21945 Eigenvalues --- 0.22000 0.22000 0.23468 0.24992 0.25096 Eigenvalues --- 0.25149 0.27395 0.28220 0.31100 0.32682 Eigenvalues --- 0.34167 0.34332 0.34431 0.35364 0.35465 Eigenvalues --- 0.35526 0.35528 0.35574 0.42386 0.42462 Eigenvalues --- 0.46310 0.46662 0.47074 0.47185 RFO step: Lambda=-5.15870889D-04 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04477683 RMS(Int)= 0.00153824 Iteration 2 RMS(Cart)= 0.00191871 RMS(Int)= 0.00035207 Iteration 3 RMS(Cart)= 0.00000277 RMS(Int)= 0.00035207 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00035207 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62978 0.00003 0.00000 0.00011 0.00011 2.62990 R2 2.62759 -0.00003 0.00000 -0.00004 -0.00004 2.62756 R3 2.04830 0.00001 0.00000 0.00003 0.00003 2.04833 R4 2.62772 -0.00003 0.00000 -0.00003 -0.00003 2.62769 R5 2.04752 -0.00001 0.00000 -0.00004 -0.00004 2.04748 R6 2.63029 -0.00016 0.00000 -0.00036 -0.00035 2.62994 R7 2.04827 0.00002 0.00000 0.00007 0.00007 2.04834 R8 2.63925 -0.00052 0.00000 -0.00117 -0.00117 2.63808 R9 2.04927 0.00049 0.00000 0.00138 0.00138 2.05065 R10 2.64094 -0.00016 0.00000 -0.00038 -0.00038 2.64056 R11 2.85821 0.00010 0.00000 0.00031 0.00031 2.85853 R12 2.05087 0.00010 0.00000 0.00027 0.00027 2.05115 R13 2.91661 -0.00013 0.00000 -0.00045 -0.00045 2.91616 R14 2.06774 -0.00038 0.00000 -0.00112 -0.00112 2.06662 R15 2.06609 -0.00001 0.00000 -0.00003 -0.00003 2.06606 R16 2.09613 -0.00046 0.00000 -0.00141 -0.00141 2.09472 R17 2.07049 0.00006 0.00000 0.00018 0.00018 2.07067 R18 2.93481 -0.00051 0.00000 -0.00186 -0.00186 2.93295 R19 2.25664 0.00039 0.00000 0.00155 0.00155 2.25818 R20 2.25531 0.00003 0.00000 0.00014 0.00014 2.25545 A1 2.09667 -0.00002 0.00000 0.00006 0.00006 2.09673 A2 2.09538 -0.00001 0.00000 -0.00014 -0.00014 2.09524 A3 2.09112 0.00003 0.00000 0.00007 0.00007 2.09119 A4 2.08467 -0.00002 0.00000 0.00005 0.00005 2.08472 A5 2.09903 0.00003 0.00000 0.00006 0.00006 2.09909 A6 2.09947 -0.00000 0.00000 -0.00011 -0.00011 2.09936 A7 2.09772 -0.00015 0.00000 -0.00069 -0.00069 2.09703 A8 2.09548 0.00003 0.00000 0.00007 0.00007 2.09555 A9 2.08997 0.00012 0.00000 0.00062 0.00062 2.09060 A10 2.11193 0.00023 0.00000 0.00087 0.00087 2.11280 A11 2.08679 -0.00010 0.00000 -0.00035 -0.00035 2.08645 A12 2.08445 -0.00013 0.00000 -0.00052 -0.00052 2.08393 A13 2.06203 0.00002 0.00000 -0.00005 -0.00005 2.06198 A14 2.11614 -0.00062 0.00000 -0.00242 -0.00242 2.11372 A15 2.10474 0.00059 0.00000 0.00243 0.00243 2.10717 A16 2.11333 -0.00005 0.00000 -0.00023 -0.00023 2.11309 A17 2.08586 -0.00004 0.00000 -0.00030 -0.00030 2.08556 A18 2.08398 0.00009 0.00000 0.00053 0.00053 2.08451 A19 1.96796 0.00232 0.00000 0.01278 0.01277 1.98073 A20 1.90195 0.00040 0.00000 0.00877 0.00881 1.91076 A21 1.90877 -0.00093 0.00000 -0.00287 -0.00287 1.90590 A22 1.91435 -0.00168 0.00000 -0.01110 -0.01118 1.90317 A23 1.90565 -0.00031 0.00000 -0.00155 -0.00158 1.90406 A24 1.86217 0.00008 0.00000 -0.00712 -0.00716 1.85501 A25 1.90358 0.00039 0.00000 0.00215 0.00216 1.90574 A26 1.93364 0.00041 0.00000 0.00085 0.00086 1.93450 A27 2.07406 -0.00159 0.00000 -0.00632 -0.00631 2.06774 A28 1.80602 -0.00058 0.00000 -0.00612 -0.00613 1.79989 A29 1.76702 0.00067 0.00000 0.00490 0.00491 1.77193 A30 1.95182 0.00082 0.00000 0.00463 0.00463 1.95645 A31 2.12156 -0.00002 0.00000 0.00258 0.00057 2.12214 A32 2.09408 -0.00008 0.00000 0.00223 0.00022 2.09430 A33 2.06456 0.00015 0.00000 0.00366 0.00165 2.06621 D1 0.00295 -0.00001 0.00000 -0.00042 -0.00042 0.00253 D2 3.13835 0.00000 0.00000 0.00002 0.00002 3.13837 D3 -3.13323 0.00000 0.00000 0.00010 0.00010 -3.13313 D4 0.00217 0.00001 0.00000 0.00054 0.00054 0.00271 D5 0.00119 0.00000 0.00000 -0.00002 -0.00002 0.00117 D6 -3.13358 -0.00001 0.00000 -0.00017 -0.00017 -3.13375 D7 3.13739 -0.00001 0.00000 -0.00054 -0.00054 3.13684 D8 0.00261 -0.00002 0.00000 -0.00069 -0.00069 0.00192 D9 -0.00282 0.00002 0.00000 0.00076 0.00076 -0.00207 D10 3.13330 0.00002 0.00000 0.00094 0.00094 3.13423 D11 -3.13822 0.00001 0.00000 0.00031 0.00031 -3.13791 D12 -0.00210 0.00001 0.00000 0.00049 0.00049 -0.00161 D13 -0.00145 -0.00002 0.00000 -0.00065 -0.00065 -0.00210 D14 3.13484 0.00000 0.00000 0.00024 0.00024 3.13508 D15 -3.13759 -0.00002 0.00000 -0.00083 -0.00083 -3.13842 D16 -0.00130 -0.00000 0.00000 0.00007 0.00007 -0.00123 D17 0.00547 0.00001 0.00000 0.00020 0.00020 0.00567 D18 -3.11141 0.00003 0.00000 0.00208 0.00207 -3.10934 D19 -3.13083 -0.00001 0.00000 -0.00069 -0.00069 -3.13152 D20 0.03548 0.00001 0.00000 0.00118 0.00118 0.03666 D21 -0.00534 -0.00000 0.00000 0.00014 0.00014 -0.00520 D22 3.12944 0.00000 0.00000 0.00028 0.00028 3.12972 D23 3.11170 -0.00004 0.00000 -0.00180 -0.00180 3.10991 D24 -0.03670 -0.00004 0.00000 -0.00165 -0.00166 -0.03835 D25 1.65997 0.00017 0.00000 -0.01282 -0.01285 1.64711 D26 -2.49328 -0.00014 0.00000 -0.01219 -0.01215 -2.50543 D27 -0.46373 -0.00034 0.00000 -0.01739 -0.01740 -0.48113 D28 -1.45631 0.00020 0.00000 -0.01086 -0.01090 -1.46720 D29 0.67363 -0.00011 0.00000 -0.01023 -0.01019 0.66344 D30 2.70318 -0.00031 0.00000 -0.01543 -0.01544 2.68774 D31 1.13098 -0.00016 0.00000 -0.09683 -0.09685 1.03413 D32 -0.84587 0.00009 0.00000 -0.09116 -0.09118 -0.93705 D33 3.14159 -0.00001 0.00000 -0.09280 -0.09283 3.04876 D34 -0.99196 -0.00105 0.00000 -0.10881 -0.10877 -1.10073 D35 -2.96881 -0.00080 0.00000 -0.10314 -0.10310 -3.07191 D36 1.01865 -0.00090 0.00000 -0.10478 -0.10475 0.91390 D37 -3.02674 -0.00001 0.00000 -0.09304 -0.09305 -3.11979 D38 1.27960 0.00024 0.00000 -0.08737 -0.08738 1.19221 D39 -1.01613 0.00015 0.00000 -0.08901 -0.08903 -1.10516 D40 -0.33960 0.00044 0.00000 0.07799 0.07797 -0.26163 D41 2.88621 -0.00035 0.00000 -0.04192 -0.04190 2.84431 D42 1.74288 0.00058 0.00000 0.08094 0.08092 1.82380 D43 -1.31450 -0.00022 0.00000 -0.03896 -0.03895 -1.35344 D44 -2.62725 0.00054 0.00000 0.07807 0.07806 -2.54919 D45 0.59856 -0.00025 0.00000 -0.04183 -0.04181 0.55675 Item Value Threshold Converged? Maximum Force 0.002321 0.000450 NO RMS Force 0.000451 0.000300 NO Maximum Displacement 0.199115 0.001800 NO RMS Displacement 0.044737 0.001200 NO Predicted change in Energy=-2.875896D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000518 0.016270 -0.011472 2 6 0 -0.009320 0.012734 1.380170 3 6 0 1.196654 -0.000623 2.072248 4 6 0 2.401840 -0.012839 1.376395 5 6 0 2.427517 -0.014487 -0.019381 6 6 0 1.207863 0.003466 -0.701026 7 1 0 1.203511 0.013775 -1.786389 8 6 0 3.735688 -0.069521 -0.776894 9 6 0 4.154591 -1.499637 -1.177704 10 1 0 3.365944 -1.944638 -1.817030 11 1 0 4.169192 -2.160827 -0.304040 12 1 0 3.661698 0.546284 -1.677612 13 1 0 3.337268 -0.017062 1.926411 14 1 0 1.200811 0.003415 3.156166 15 1 0 -0.948814 0.025706 1.919722 16 1 0 -0.933719 0.034588 -0.560806 17 1 0 4.524575 0.375967 -0.164905 18 5 0 5.413440 -1.679958 -2.067452 19 1 0 5.899949 -0.761528 -2.657174 20 1 0 5.940445 -2.747942 -2.146196 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391682 0.000000 3 C 2.402690 1.390512 0.000000 4 C 2.773693 2.411299 1.391702 0.000000 5 C 2.427206 2.810277 2.426958 1.396013 0.000000 6 C 1.390442 2.411016 2.773300 2.396149 1.397325 7 H 2.144185 3.390879 3.858670 3.382292 2.149722 8 C 3.813754 4.322589 3.816942 2.533578 1.512669 9 C 4.573226 5.115481 4.643126 3.436004 2.555419 10 H 4.293167 5.044383 4.859166 3.854777 2.799584 11 H 4.712026 5.002088 4.375980 3.249807 2.778712 12 H 4.057237 4.807399 4.520730 3.350645 2.141821 13 H 3.858809 3.391006 2.145639 1.085155 2.147967 14 H 3.387448 2.149108 1.083934 2.147166 3.404295 15 H 2.151937 1.083482 2.151044 3.394639 3.893757 16 H 1.083929 2.149972 3.387138 3.857584 3.404916 17 H 4.540927 4.803686 4.027621 2.651939 2.138056 18 B 6.033570 6.645121 6.143173 4.869200 3.985490 19 H 6.512142 7.198548 6.713225 5.391380 4.424230 20 H 6.890620 7.446898 6.917122 5.693080 4.933131 6 7 8 9 10 6 C 0.000000 7 H 1.085420 0.000000 8 C 2.530016 2.727258 0.000000 9 C 3.342117 3.371911 1.543166 0.000000 10 H 3.114142 2.917607 2.175927 1.108480 0.000000 11 H 3.689340 3.965036 2.187483 1.095754 1.726582 12 H 2.696234 2.517554 1.093610 2.163017 2.512289 13 H 3.382043 4.282377 2.733011 3.535757 4.210667 14 H 3.857199 4.942567 4.679731 5.455860 5.763279 15 H 3.394123 4.285779 5.406049 6.161612 6.038435 16 H 2.146393 2.463786 4.675563 5.350263 4.897197 17 H 3.380350 3.713470 1.093313 2.163455 3.075248 18 B 4.731587 4.546562 2.659681 1.552053 2.079665 19 H 5.140759 4.838997 2.949298 2.404144 2.920064 20 H 5.661810 5.495005 3.729596 2.384432 2.716929 11 12 13 14 15 11 H 0.000000 12 H 3.077776 0.000000 13 H 3.203550 3.662185 0.000000 14 H 5.046608 5.451246 2.465191 0.000000 15 H 5.993332 5.871000 4.286301 2.479955 0.000000 16 H 5.561068 4.756779 4.942697 4.286382 2.480590 17 H 2.565342 1.749814 2.436754 4.713355 5.867396 18 B 2.211111 2.859498 4.798610 6.918539 7.699683 19 H 3.238951 2.771224 5.303849 7.514118 8.274858 20 H 2.622133 4.032887 5.551609 7.625558 8.466800 16 17 18 19 20 16 H 0.000000 17 H 5.483270 0.000000 18 B 6.745079 2.938808 0.000000 19 H 7.192189 3.065445 1.194980 0.000000 20 H 7.583539 3.960935 1.193534 2.051482 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 -2.008326 1.242031 -0.115328 2 6 0 -2.739017 0.074444 -0.314352 3 6 0 -2.112273 -1.157880 -0.165716 4 6 0 -0.764821 -1.220022 0.176840 5 6 0 -0.017747 -0.057464 0.374811 6 6 0 -0.662239 1.173420 0.226246 7 1 0 -0.104091 2.090493 0.386199 8 6 0 1.456642 -0.122970 0.706552 9 6 0 2.371217 -0.007448 -0.531013 10 1 0 2.174150 0.956826 -1.040983 11 1 0 2.097463 -0.750171 -1.288704 12 1 0 1.707618 0.674619 1.411425 13 1 0 -0.287107 -2.187025 0.296230 14 1 0 -2.673487 -2.073662 -0.311638 15 1 0 -3.788788 0.125319 -0.577651 16 1 0 -2.489019 2.207787 -0.220928 17 1 0 1.667995 -1.064334 1.220845 18 5 0 3.906098 0.065319 -0.312574 19 1 0 4.375158 0.298461 0.761485 20 1 0 4.649007 -0.149583 -1.221654 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3988607 0.8820239 0.7895212 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 388.9252616271 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= 2.21D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395866/Gau-68964.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999997 0.002203 0.000314 0.000795 Ang= 0.27 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) = -336.404875456 A.U. after 11 cycles NFock= 11 Conv=0.30D-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 -0.000014650 0.000038812 0.000019194 2 6 -0.000017015 -0.000018777 -0.000044738 3 6 0.000097585 0.000036886 0.000105641 4 6 0.000029540 -0.000120573 -0.000019356 5 6 0.000325493 0.000145196 -0.000375160 6 6 0.000024531 0.000064139 -0.000001122 7 1 -0.000007717 -0.000008921 0.000009191 8 6 -0.000930349 -0.000447156 -0.000143111 9 6 -0.001098526 -0.000059494 -0.002629028 10 1 -0.001018746 -0.000158385 0.000865428 11 1 0.000429319 -0.000328124 -0.000138094 12 1 0.000245916 0.000043778 -0.000165029 13 1 0.000021605 0.000007984 0.000012429 14 1 -0.000013516 -0.000008562 -0.000015094 15 1 -0.000008218 -0.000001507 -0.000002953 16 1 0.000000655 0.000011172 0.000005807 17 1 0.000166085 -0.000037300 0.000149729 18 5 0.004922100 0.001964521 0.006563871 19 1 -0.001515726 -0.000489109 -0.001952471 20 1 -0.001638366 -0.000634581 -0.002245132 ------------------------------------------------------------------- Cartesian Forces: Max 0.006563871 RMS 0.001274336 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001908153 RMS 0.000495143 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= 4.41D-06 DEPred=-2.88D-04 R=-1.53D-02 Trust test=-1.53D-02 RLast= 3.31D-01 DXMaxT set to 1.50D-01 ITU= -1 0 Eigenvalues --- 0.00134 0.00569 0.00599 0.01504 0.02136 Eigenvalues --- 0.02163 0.02170 0.02189 0.02203 0.02206 Eigenvalues --- 0.02207 0.02210 0.02739 0.03394 0.03915 Eigenvalues --- 0.04967 0.05287 0.09319 0.10424 0.12583 Eigenvalues --- 0.13924 0.15993 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16004 0.19976 0.21976 Eigenvalues --- 0.22000 0.22000 0.23469 0.24907 0.25094 Eigenvalues --- 0.25149 0.27373 0.28226 0.31139 0.32697 Eigenvalues --- 0.34166 0.34330 0.34436 0.35363 0.35440 Eigenvalues --- 0.35526 0.35528 0.35574 0.42380 0.42441 Eigenvalues --- 0.46309 0.46654 0.47073 0.47185 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 2 1 RFO step: Lambda=-7.77094912D-04. DidBck=T Rises=T En-DIIS coefs: 0.49788 0.50212 Iteration 1 RMS(Cart)= 0.04451490 RMS(Int)= 0.00147005 Iteration 2 RMS(Cart)= 0.00203290 RMS(Int)= 0.00020856 Iteration 3 RMS(Cart)= 0.00000342 RMS(Int)= 0.00020854 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00020854 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62990 0.00001 -0.00006 0.00017 0.00011 2.63001 R2 2.62756 0.00002 0.00002 -0.00003 -0.00001 2.62755 R3 2.04833 -0.00000 -0.00002 0.00004 0.00003 2.04835 R4 2.62769 0.00006 0.00001 0.00001 0.00003 2.62772 R5 2.04748 0.00001 0.00002 -0.00005 -0.00003 2.04746 R6 2.62994 -0.00003 0.00018 -0.00051 -0.00034 2.62960 R7 2.04834 -0.00002 -0.00003 0.00008 0.00004 2.04838 R8 2.63808 0.00002 0.00059 -0.00160 -0.00101 2.63707 R9 2.05065 0.00002 -0.00069 0.00193 0.00124 2.05188 R10 2.64056 -0.00003 0.00019 -0.00055 -0.00036 2.64020 R11 2.85853 -0.00053 -0.00016 -0.00028 -0.00044 2.85809 R12 2.05115 -0.00001 -0.00014 0.00037 0.00023 2.05138 R13 2.91616 -0.00037 0.00023 -0.00118 -0.00095 2.91521 R14 2.06662 0.00014 0.00056 -0.00136 -0.00080 2.06582 R15 2.06606 0.00019 0.00001 0.00019 0.00021 2.06627 R16 2.09472 0.00029 0.00071 -0.00157 -0.00086 2.09386 R17 2.07067 0.00009 -0.00009 0.00037 0.00027 2.07095 R18 2.93295 -0.00002 0.00093 -0.00259 -0.00166 2.93130 R19 2.25818 -0.00003 -0.00078 0.00208 0.00131 2.25949 R20 2.25545 -0.00001 -0.00007 0.00018 0.00011 2.25556 A1 2.09673 0.00001 -0.00003 0.00011 0.00008 2.09681 A2 2.09524 -0.00001 0.00007 -0.00021 -0.00014 2.09510 A3 2.09119 -0.00000 -0.00004 0.00010 0.00006 2.09125 A4 2.08472 0.00002 -0.00002 0.00012 0.00010 2.08481 A5 2.09909 -0.00002 -0.00003 0.00004 0.00001 2.09910 A6 2.09936 -0.00000 0.00005 -0.00016 -0.00010 2.09926 A7 2.09703 -0.00005 0.00035 -0.00105 -0.00071 2.09633 A8 2.09555 0.00001 -0.00003 0.00011 0.00007 2.09562 A9 2.09060 0.00004 -0.00031 0.00095 0.00063 2.09123 A10 2.11280 0.00002 -0.00044 0.00124 0.00080 2.11360 A11 2.08645 -0.00001 0.00017 -0.00050 -0.00033 2.08612 A12 2.08393 -0.00001 0.00026 -0.00074 -0.00047 2.08345 A13 2.06198 0.00004 0.00003 -0.00000 0.00002 2.06200 A14 2.11372 -0.00026 0.00122 -0.00377 -0.00255 2.11117 A15 2.10717 0.00022 -0.00122 0.00372 0.00250 2.10967 A16 2.11309 -0.00005 0.00012 -0.00041 -0.00030 2.11280 A17 2.08556 0.00002 0.00015 -0.00038 -0.00023 2.08533 A18 2.08451 0.00003 -0.00027 0.00079 0.00053 2.08504 A19 1.98073 0.00054 -0.00641 0.01867 0.01225 1.99298 A20 1.91076 -0.00002 -0.00442 0.01277 0.00836 1.91912 A21 1.90590 -0.00013 0.00144 -0.00449 -0.00304 1.90287 A22 1.90317 -0.00018 0.00561 -0.01538 -0.00980 1.89337 A23 1.90406 -0.00031 0.00080 -0.00342 -0.00263 1.90143 A24 1.85501 0.00007 0.00359 -0.01008 -0.00650 1.84851 A25 1.90574 -0.00045 -0.00108 0.00250 0.00144 1.90717 A26 1.93450 0.00084 -0.00043 0.00193 0.00149 1.93599 A27 2.06774 -0.00096 0.00317 -0.01040 -0.00723 2.06052 A28 1.79989 -0.00035 0.00308 -0.00965 -0.00658 1.79332 A29 1.77193 0.00129 -0.00246 0.01242 0.00996 1.78189 A30 1.95645 -0.00030 -0.00232 0.00392 0.00159 1.95804 A31 2.12214 -0.00006 -0.00029 0.00007 -0.00141 2.12072 A32 2.09430 0.00013 -0.00011 0.00008 -0.00122 2.09308 A33 2.06621 0.00004 -0.00083 0.00180 -0.00022 2.06600 D1 0.00253 0.00001 0.00021 -0.00036 -0.00015 0.00238 D2 3.13837 0.00001 -0.00001 0.00014 0.00013 3.13850 D3 -3.13313 0.00001 -0.00005 0.00027 0.00023 -3.13291 D4 0.00271 0.00000 -0.00027 0.00077 0.00050 0.00321 D5 0.00117 -0.00002 0.00001 -0.00032 -0.00031 0.00086 D6 -3.13375 -0.00000 0.00009 -0.00025 -0.00016 -3.13392 D7 3.13684 -0.00001 0.00027 -0.00095 -0.00068 3.13616 D8 0.00192 0.00000 0.00035 -0.00088 -0.00054 0.00138 D9 -0.00207 -0.00000 -0.00038 0.00094 0.00056 -0.00150 D10 3.13423 -0.00000 -0.00047 0.00122 0.00075 3.13498 D11 -3.13791 0.00000 -0.00016 0.00044 0.00029 -3.13762 D12 -0.00161 0.00000 -0.00025 0.00072 0.00048 -0.00113 D13 -0.00210 0.00000 0.00033 -0.00087 -0.00054 -0.00264 D14 3.13508 -0.00001 -0.00012 0.00012 0.00000 3.13508 D15 -3.13842 -0.00000 0.00042 -0.00114 -0.00073 -3.13914 D16 -0.00123 -0.00001 -0.00003 -0.00015 -0.00019 -0.00142 D17 0.00567 -0.00001 -0.00010 0.00019 0.00009 0.00576 D18 -3.10934 -0.00003 -0.00104 0.00225 0.00121 -3.10813 D19 -3.13152 0.00000 0.00035 -0.00080 -0.00045 -3.13197 D20 0.03666 -0.00001 -0.00059 0.00126 0.00067 0.03733 D21 -0.00520 0.00002 -0.00007 0.00040 0.00033 -0.00487 D22 3.12972 0.00000 -0.00014 0.00033 0.00019 3.12991 D23 3.10991 0.00003 0.00090 -0.00177 -0.00087 3.10904 D24 -0.03835 0.00001 0.00083 -0.00184 -0.00101 -0.03937 D25 1.64711 -0.00014 0.00645 -0.02122 -0.01479 1.63233 D26 -2.50543 -0.00002 0.00610 -0.01881 -0.01269 -2.51812 D27 -0.48113 -0.00002 0.00874 -0.02627 -0.01754 -0.49867 D28 -1.46720 -0.00016 0.00547 -0.01905 -0.01359 -1.48080 D29 0.66344 -0.00004 0.00512 -0.01663 -0.01150 0.65194 D30 2.68774 -0.00004 0.00775 -0.02410 -0.01635 2.67139 D31 1.03413 -0.00029 0.04863 -0.11862 -0.07000 0.96413 D32 -0.93705 -0.00007 0.04578 -0.10951 -0.06373 -1.00078 D33 3.04876 0.00043 0.04661 -0.10717 -0.06056 2.98820 D34 -1.10073 -0.00050 0.05462 -0.13655 -0.08192 -1.18265 D35 -3.07191 -0.00028 0.05177 -0.12743 -0.07565 3.13563 D36 0.91390 0.00022 0.05260 -0.12509 -0.07248 0.84142 D37 -3.11979 -0.00032 0.04672 -0.11420 -0.06748 3.09591 D38 1.19221 -0.00010 0.04388 -0.10508 -0.06121 1.13101 D39 -1.10516 0.00041 0.04470 -0.10274 -0.05804 -1.16320 D40 -0.26163 -0.00158 -0.03915 -0.00429 -0.04340 -0.30503 D41 2.84431 0.00189 0.02104 0.06094 0.08196 2.92627 D42 1.82380 -0.00171 -0.04063 0.00241 -0.03819 1.78560 D43 -1.35344 0.00176 0.01956 0.06764 0.08716 -1.26628 D44 -2.54919 -0.00156 -0.03919 -0.00092 -0.04008 -2.58927 D45 0.55675 0.00191 0.02099 0.06432 0.08528 0.64203 Item Value Threshold Converged? Maximum Force 0.001908 0.000450 NO RMS Force 0.000495 0.000300 NO Maximum Displacement 0.170882 0.001800 NO RMS Displacement 0.044496 0.001200 NO Predicted change in Energy=-4.125076D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.003034 0.026599 -0.024688 2 6 0 -0.018837 0.020667 1.366869 3 6 0 1.180964 -0.001130 2.069414 4 6 0 2.391455 -0.018647 1.383307 5 6 0 2.429423 -0.017945 -0.011654 6 6 0 1.216132 0.007961 -0.703924 7 1 0 1.220866 0.020065 -1.789387 8 6 0 3.745530 -0.080393 -0.754235 9 6 0 4.185145 -1.507198 -1.142529 10 1 0 3.378864 -1.991679 -1.728112 11 1 0 4.259618 -2.148416 -0.256929 12 1 0 3.690233 0.524588 -1.663077 13 1 0 3.322778 -0.029455 1.941433 14 1 0 1.175750 0.000266 3.153357 15 1 0 -0.962847 0.038055 1.898325 16 1 0 -0.926388 0.051694 -0.581892 17 1 0 4.524778 0.375656 -0.137497 18 5 0 5.408663 -1.663111 -2.083190 19 1 0 5.810562 -0.750009 -2.742243 20 1 0 5.913929 -2.734427 -2.230318 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391742 0.000000 3 C 2.402822 1.390527 0.000000 4 C 2.772914 2.410668 1.391524 0.000000 5 C 2.426833 2.809945 2.426887 1.395478 0.000000 6 C 1.390437 2.411119 2.773577 2.395543 1.397134 7 H 2.144137 3.390991 3.859066 3.381977 2.149974 8 C 3.814441 4.322008 3.815269 2.531090 1.512436 9 C 4.592620 5.128832 4.648648 3.436998 2.565017 10 H 4.286179 5.017252 4.818118 3.814284 2.782677 11 H 4.785722 5.064269 4.415974 3.273580 2.819341 12 H 4.065433 4.815777 4.528168 3.355947 2.147366 13 H 3.858688 3.391021 2.145821 1.085810 2.147735 14 H 3.387614 2.149184 1.083956 2.147411 3.404310 15 H 2.151984 1.083468 2.150984 3.394083 3.893411 16 H 1.083942 2.149949 3.387203 3.856817 3.404627 17 H 4.536600 4.799330 4.024117 2.649412 2.135713 18 B 6.026058 6.647990 6.154652 4.881025 3.984181 19 H 6.458762 7.173607 6.719081 5.407897 4.407282 20 H 6.886708 7.465119 6.954104 5.730756 4.944039 6 7 8 9 10 6 C 0.000000 7 H 1.085541 0.000000 8 C 2.531441 2.730487 0.000000 9 C 3.362012 3.396749 1.542662 0.000000 10 H 3.118483 2.950902 2.176212 1.108025 0.000000 11 H 3.756672 4.035437 2.188223 1.095899 1.721823 12 H 2.703341 2.523543 1.093185 2.155009 2.536293 13 H 3.381903 4.282464 2.729091 3.526786 4.161613 14 H 3.857500 4.942990 4.677558 5.457430 5.714044 15 H 3.394194 4.285808 5.405452 6.175469 6.010101 16 H 2.146438 2.463686 4.676961 5.373288 4.901468 17 H 3.376859 3.710932 1.093423 2.161153 3.073671 18 B 4.719340 4.522946 2.652759 1.551176 2.086653 19 H 5.083115 4.750395 2.943624 2.402998 2.912621 20 H 5.649767 5.459531 3.731578 2.382870 2.688947 11 12 13 14 15 11 H 0.000000 12 H 3.073500 0.000000 13 H 3.193815 3.665307 0.000000 14 H 5.075148 5.458532 2.465638 0.000000 15 H 6.058045 5.879749 4.286373 2.479945 0.000000 16 H 5.642761 4.765058 4.942586 4.286457 2.480522 17 H 2.540770 1.745291 2.435337 4.710268 5.862812 18 B 2.211573 2.813454 4.818437 6.935834 7.703412 19 H 3.246191 2.699073 5.352110 7.536743 8.248332 20 H 2.640912 3.985946 5.606642 7.675470 8.486600 16 17 18 19 20 16 H 0.000000 17 H 5.478836 0.000000 18 B 6.732557 2.953565 0.000000 19 H 7.120136 3.115296 1.195670 0.000000 20 H 7.567675 3.997782 1.193591 2.051991 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 -2.003733 1.249759 -0.115594 2 6 0 -2.741410 0.085737 -0.310090 3 6 0 -2.120933 -1.149765 -0.161400 4 6 0 -0.772985 -1.217727 0.177359 5 6 0 -0.019071 -0.059469 0.370774 6 6 0 -0.656934 1.174592 0.221744 7 1 0 -0.093490 2.089205 0.377989 8 6 0 1.455825 -0.136468 0.696683 9 6 0 2.380643 -0.051549 -0.535108 10 1 0 2.150105 0.871797 -1.102560 11 1 0 2.146286 -0.843191 -1.255784 12 1 0 1.727144 0.664350 1.389598 13 1 0 -0.299543 -2.187533 0.296994 14 1 0 -2.687431 -2.062762 -0.304498 15 1 0 -3.791698 0.141808 -0.570194 16 1 0 -2.479755 2.217849 -0.221123 17 1 0 1.655423 -1.071833 1.226612 18 5 0 3.906559 0.087813 -0.293636 19 1 0 4.342706 0.434740 0.764212 20 1 0 4.669048 -0.064156 -1.199272 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4076270 0.8809994 0.7879632 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 388.8443716842 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= 2.23D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395866/Gau-68964.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999996 0.002567 0.000302 0.000657 Ang= 0.31 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) = -336.405106424 A.U. after 10 cycles NFock= 10 Conv=0.82D-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 -0.000107201 0.000099406 0.000158439 2 6 -0.000081715 -0.000047235 -0.000116094 3 6 0.000010129 0.000065036 0.000036565 4 6 0.000473730 -0.000152902 0.000808968 5 6 0.000711385 -0.000544594 -0.000972405 6 6 -0.000027199 0.000048663 -0.000325624 7 1 0.000048911 -0.000011471 0.000108224 8 6 0.000240010 0.000358619 -0.000274767 9 6 -0.000551887 0.000623258 0.001258838 10 1 0.000102538 0.000052618 -0.000323065 11 1 0.000328769 -0.000290040 0.000267182 12 1 -0.001061781 0.000589310 -0.000151631 13 1 -0.000341389 0.000014924 -0.000188189 14 1 0.000015876 0.000014337 -0.000043702 15 1 -0.000030341 -0.000001034 -0.000010010 16 1 0.000017050 -0.000008757 0.000003509 17 1 0.000316115 -0.000126407 0.000301207 18 5 -0.001000764 -0.000833363 -0.001908514 19 1 0.000423818 -0.000023132 0.000864965 20 1 0.000513945 0.000172764 0.000506103 ------------------------------------------------------------------- Cartesian Forces: Max 0.001908514 RMS 0.000490683 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001122889 RMS 0.000299580 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= -2.31D-04 DEPred=-4.13D-04 R= 5.60D-01 TightC=F SS= 1.41D+00 RLast= 2.65D-01 DXNew= 2.5227D-01 7.9602D-01 Trust test= 5.60D-01 RLast= 2.65D-01 DXMaxT set to 2.52D-01 ITU= 1 -1 0 Eigenvalues --- 0.00221 0.00544 0.00599 0.01506 0.02138 Eigenvalues --- 0.02163 0.02170 0.02189 0.02203 0.02206 Eigenvalues --- 0.02207 0.02210 0.02996 0.03638 0.03847 Eigenvalues --- 0.05054 0.05327 0.09506 0.10409 0.12952 Eigenvalues --- 0.13910 0.15990 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16013 0.19974 0.21971 Eigenvalues --- 0.22000 0.22000 0.23474 0.24889 0.25116 Eigenvalues --- 0.25149 0.27393 0.28224 0.31291 0.32694 Eigenvalues --- 0.34181 0.34374 0.34497 0.35367 0.35486 Eigenvalues --- 0.35526 0.35529 0.35575 0.42388 0.42469 Eigenvalues --- 0.46322 0.46684 0.47072 0.47199 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 1 RFO step: Lambda=-1.15443084D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.69247 0.22869 0.07884 Iteration 1 RMS(Cart)= 0.01979972 RMS(Int)= 0.00021667 Iteration 2 RMS(Cart)= 0.00029584 RMS(Int)= 0.00006550 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00006550 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63001 -0.00006 -0.00004 -0.00008 -0.00013 2.62989 R2 2.62755 0.00011 0.00001 0.00014 0.00015 2.62770 R3 2.04835 -0.00002 -0.00001 -0.00003 -0.00004 2.04832 R4 2.62772 0.00015 -0.00001 0.00021 0.00021 2.62792 R5 2.04746 0.00002 0.00001 0.00004 0.00005 2.04751 R6 2.62960 0.00006 0.00013 0.00004 0.00018 2.62977 R7 2.04838 -0.00004 -0.00002 -0.00008 -0.00010 2.04828 R8 2.63707 0.00054 0.00040 0.00066 0.00107 2.63814 R9 2.05188 -0.00039 -0.00049 -0.00055 -0.00104 2.05084 R10 2.64020 0.00010 0.00014 0.00010 0.00024 2.64044 R11 2.85809 -0.00089 0.00011 -0.00211 -0.00200 2.85609 R12 2.05138 -0.00011 -0.00009 -0.00017 -0.00026 2.05111 R13 2.91521 0.00006 0.00033 -0.00019 0.00014 2.91535 R14 2.06582 0.00051 0.00033 0.00091 0.00125 2.06707 R15 2.06627 0.00034 -0.00006 0.00073 0.00067 2.06694 R16 2.09386 0.00007 0.00038 0.00020 0.00058 2.09444 R17 2.07095 0.00041 -0.00010 0.00082 0.00072 2.07167 R18 2.93130 0.00034 0.00066 0.00061 0.00127 2.93256 R19 2.25949 -0.00035 -0.00052 -0.00077 -0.00129 2.25820 R20 2.25556 0.00000 -0.00004 0.00001 -0.00004 2.25552 A1 2.09681 0.00004 -0.00003 0.00006 0.00003 2.09684 A2 2.09510 -0.00001 0.00006 -0.00002 0.00004 2.09514 A3 2.09125 -0.00003 -0.00003 -0.00004 -0.00007 2.09119 A4 2.08481 0.00006 -0.00003 0.00011 0.00008 2.08489 A5 2.09910 -0.00005 -0.00001 -0.00016 -0.00017 2.09894 A6 2.09926 -0.00000 0.00004 0.00004 0.00008 2.09934 A7 2.09633 0.00006 0.00027 0.00006 0.00033 2.09666 A8 2.09562 -0.00001 -0.00003 -0.00001 -0.00004 2.09558 A9 2.09123 -0.00004 -0.00024 -0.00005 -0.00029 2.09094 A10 2.11360 -0.00016 -0.00032 -0.00027 -0.00059 2.11301 A11 2.08612 0.00006 0.00013 0.00008 0.00021 2.08633 A12 2.08345 0.00009 0.00019 0.00019 0.00037 2.08383 A13 2.06200 0.00002 -0.00000 0.00017 0.00016 2.06217 A14 2.11117 0.00017 0.00098 -0.00003 0.00094 2.11211 A15 2.10967 -0.00018 -0.00096 -0.00009 -0.00105 2.10862 A16 2.11280 -0.00002 0.00011 -0.00012 -0.00001 2.11278 A17 2.08533 0.00006 0.00009 0.00021 0.00031 2.08564 A18 2.08504 -0.00004 -0.00020 -0.00009 -0.00030 2.08474 A19 1.99298 -0.00110 -0.00477 -0.00228 -0.00706 1.98592 A20 1.91912 -0.00045 -0.00326 -0.00249 -0.00576 1.91336 A21 1.90287 0.00050 0.00116 0.00007 0.00122 1.90409 A22 1.89337 0.00112 0.00390 0.00422 0.00814 1.90150 A23 1.90143 -0.00003 0.00093 -0.00142 -0.00048 1.90095 A24 1.84851 0.00004 0.00256 0.00225 0.00482 1.85333 A25 1.90717 -0.00014 -0.00061 -0.00009 -0.00071 1.90646 A26 1.93599 -0.00001 -0.00053 0.00088 0.00035 1.93634 A27 2.06052 0.00070 0.00272 0.00040 0.00312 2.06363 A28 1.79332 0.00019 0.00251 0.00005 0.00255 1.79587 A29 1.78189 -0.00028 -0.00345 0.00218 -0.00128 1.78061 A30 1.95804 -0.00054 -0.00085 -0.00322 -0.00407 1.95397 A31 2.12072 -0.00005 0.00039 -0.00042 0.00035 2.12107 A32 2.09308 0.00017 0.00036 0.00067 0.00140 2.09448 A33 2.06600 -0.00004 -0.00006 -0.00015 0.00016 2.06616 D1 0.00238 0.00002 0.00008 0.00058 0.00065 0.00303 D2 3.13850 0.00000 -0.00004 0.00014 0.00009 3.13859 D3 -3.13291 0.00000 -0.00008 0.00028 0.00020 -3.13271 D4 0.00321 -0.00001 -0.00020 -0.00016 -0.00036 0.00285 D5 0.00086 -0.00002 0.00010 -0.00057 -0.00047 0.00039 D6 -3.13392 0.00000 0.00006 0.00013 0.00019 -3.13372 D7 3.13616 -0.00001 0.00025 -0.00027 -0.00001 3.13615 D8 0.00138 0.00002 0.00022 0.00043 0.00065 0.00203 D9 -0.00150 -0.00002 -0.00023 -0.00052 -0.00075 -0.00226 D10 3.13498 -0.00002 -0.00031 -0.00048 -0.00079 3.13419 D11 -3.13762 -0.00000 -0.00011 -0.00008 -0.00019 -3.13782 D12 -0.00113 -0.00000 -0.00019 -0.00004 -0.00023 -0.00136 D13 -0.00264 0.00002 0.00022 0.00046 0.00067 -0.00197 D14 3.13508 -0.00001 -0.00002 -0.00055 -0.00057 3.13452 D15 -3.13914 0.00002 0.00029 0.00042 0.00071 -3.13843 D16 -0.00142 -0.00001 0.00005 -0.00058 -0.00053 -0.00195 D17 0.00576 -0.00002 -0.00004 -0.00043 -0.00047 0.00528 D18 -3.10813 -0.00006 -0.00054 -0.00203 -0.00256 -3.11069 D19 -3.13197 0.00001 0.00019 0.00057 0.00077 -3.13120 D20 0.03733 -0.00002 -0.00030 -0.00102 -0.00132 0.03601 D21 -0.00487 0.00002 -0.00011 0.00048 0.00037 -0.00450 D22 3.12991 -0.00000 -0.00008 -0.00021 -0.00029 3.12962 D23 3.10904 0.00006 0.00041 0.00208 0.00249 3.11153 D24 -0.03937 0.00004 0.00044 0.00139 0.00183 -0.03754 D25 1.63233 -0.00029 0.00556 -0.01065 -0.00509 1.62724 D26 -2.51812 0.00005 0.00486 -0.00865 -0.00380 -2.52192 D27 -0.49867 0.00013 0.00677 -0.00730 -0.00053 -0.49920 D28 -1.48080 -0.00033 0.00504 -0.01230 -0.00725 -1.48805 D29 0.65194 0.00001 0.00434 -0.01030 -0.00597 0.64598 D30 2.67139 0.00009 0.00624 -0.00895 -0.00270 2.66869 D31 0.96413 0.00000 0.02916 0.00260 0.03177 0.99590 D32 -1.00078 -0.00014 0.02679 0.00213 0.02891 -0.97187 D33 2.98820 -0.00001 0.02594 0.00564 0.03158 3.01979 D34 -1.18265 0.00051 0.03377 0.00423 0.03800 -1.14465 D35 3.13563 0.00036 0.03139 0.00375 0.03514 -3.11242 D36 0.84142 0.00049 0.03055 0.00727 0.03781 0.87923 D37 3.09591 -0.00012 0.02809 0.00007 0.02816 3.12408 D38 1.13101 -0.00027 0.02571 -0.00041 0.02531 1.15631 D39 -1.16320 -0.00014 0.02487 0.00310 0.02798 -1.13522 D40 -0.30503 0.00061 0.00720 0.01066 0.01785 -0.28718 D41 2.92627 -0.00044 -0.02190 0.00934 -0.01256 2.91371 D42 1.78560 0.00062 0.00537 0.01237 0.01774 1.80334 D43 -1.26628 -0.00044 -0.02373 0.01105 -0.01267 -1.27895 D44 -2.58927 0.00050 0.00617 0.01234 0.01850 -2.57077 D45 0.64203 -0.00056 -0.02293 0.01102 -0.01190 0.63013 Item Value Threshold Converged? Maximum Force 0.001123 0.000450 NO RMS Force 0.000300 0.000300 YES Maximum Displacement 0.081802 0.001800 NO RMS Displacement 0.019828 0.001200 NO Predicted change in Energy=-5.835647D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000747 0.026270 -0.018714 2 6 0 -0.013878 0.016509 1.372850 3 6 0 1.189621 -0.005946 2.069237 4 6 0 2.396895 -0.021226 1.377245 5 6 0 2.427368 -0.016780 -0.018457 6 6 0 1.210349 0.009982 -0.704378 7 1 0 1.209736 0.025242 -1.789672 8 6 0 3.738014 -0.073397 -0.768969 9 6 0 4.173884 -1.502596 -1.152947 10 1 0 3.376068 -1.977349 -1.758334 11 1 0 4.225982 -2.147483 -0.267940 12 1 0 3.667974 0.532580 -1.676923 13 1 0 3.330543 -0.032030 1.930392 14 1 0 1.189926 -0.006778 3.153140 15 1 0 -0.955229 0.031974 1.909113 16 1 0 -0.931544 0.052094 -0.571031 17 1 0 4.520863 0.383674 -0.156936 18 5 0 5.416554 -1.670537 -2.067164 19 1 0 5.853850 -0.756952 -2.701302 20 1 0 5.921930 -2.744111 -2.196178 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391675 0.000000 3 C 2.402915 1.390637 0.000000 4 C 2.773533 2.411073 1.391617 0.000000 5 C 2.427002 2.810076 2.427056 1.396042 0.000000 6 C 1.390517 2.411151 2.773738 2.396251 1.397261 7 H 2.144282 3.390995 3.859087 3.382436 2.149789 8 C 3.813133 4.321131 3.815006 2.531316 1.511380 9 C 4.586827 5.121004 4.639854 3.428413 2.558326 10 H 4.293431 5.027078 4.828797 3.823226 2.787657 11 H 4.758143 5.035024 4.389540 3.251640 2.799491 12 H 4.056422 4.808688 4.523932 3.354145 2.142758 13 H 3.858750 3.390924 2.145578 1.085258 2.148015 14 H 3.387610 2.149214 1.083904 2.147274 3.404466 15 H 2.151846 1.083494 2.151154 3.394474 3.893567 16 H 1.083922 2.149895 3.387289 3.857417 3.404757 17 H 4.536330 4.799888 4.025521 2.651206 2.135945 18 B 6.033760 6.646007 6.143910 4.868523 3.983383 19 H 6.486025 7.185206 6.713946 5.396885 4.414328 20 H 6.890339 7.456058 6.934411 5.710458 4.938903 6 7 8 9 10 6 C 0.000000 7 H 1.085401 0.000000 8 C 2.529865 2.728325 0.000000 9 C 3.357327 3.394979 1.542734 0.000000 10 H 3.122602 2.950313 2.175978 1.108330 0.000000 11 H 3.733520 4.016733 2.188829 1.096280 1.724116 12 H 2.694230 2.512577 1.093844 2.161582 2.528158 13 H 3.382159 4.282520 2.730255 3.518631 4.170496 14 H 3.857609 4.942955 4.677621 5.448290 5.725814 15 H 3.394193 4.285805 5.404606 6.167570 6.020605 16 H 2.146453 2.463916 4.675436 5.368527 4.907529 17 H 3.376217 3.709159 1.093778 2.161122 3.073998 18 B 4.730062 4.544226 2.655872 1.551846 2.086407 19 H 5.112533 4.796946 2.945830 2.403263 2.918555 20 H 5.657693 5.480816 3.733514 2.384399 2.694633 11 12 13 14 15 11 H 0.000000 12 H 3.078855 0.000000 13 H 3.179562 3.666792 0.000000 14 H 5.050153 5.455377 2.465359 0.000000 15 H 6.027814 5.872331 4.286303 2.480080 0.000000 16 H 5.615164 4.754937 4.942629 4.286438 2.480338 17 H 2.550693 1.749273 2.438566 4.712133 5.863432 18 B 2.209558 2.839638 4.797561 6.919830 7.701230 19 H 3.241108 2.736841 5.324018 7.522595 8.260865 20 H 2.636344 4.010817 5.576670 7.648533 8.476755 16 17 18 19 20 16 H 0.000000 17 H 5.478153 0.000000 18 B 6.745681 2.944659 0.000000 19 H 7.157805 3.090580 1.194988 0.000000 20 H 7.578256 3.988050 1.193571 2.051484 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 -2.009983 1.243036 -0.119818 2 6 0 -2.739994 0.073997 -0.312665 3 6 0 -2.112159 -1.157375 -0.159642 4 6 0 -0.764161 -1.216631 0.180928 5 6 0 -0.017711 -0.052594 0.372660 6 6 0 -0.663104 1.177178 0.219470 7 1 0 -0.105528 2.095400 0.374622 8 6 0 1.455548 -0.117873 0.703595 9 6 0 2.375070 -0.037568 -0.532551 10 1 0 2.158278 0.896243 -1.088783 11 1 0 2.123951 -0.819088 -1.259186 12 1 0 1.713829 0.692307 1.391632 13 1 0 -0.285472 -2.182760 0.304366 14 1 0 -2.672950 -2.074138 -0.300731 15 1 0 -3.790267 0.123026 -0.574357 16 1 0 -2.491828 2.207864 -0.228543 17 1 0 1.661189 -1.049461 1.238577 18 5 0 3.906005 0.070949 -0.303014 19 1 0 4.358245 0.381356 0.758646 20 1 0 4.659489 -0.098516 -1.213044 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4033329 0.8817959 0.7890433 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 388.9157227651 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= 2.22D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395866/Gau-68964.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999998 0.001971 -0.000134 -0.000845 Ang= 0.25 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) = -336.405169962 A.U. after 10 cycles NFock= 10 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 -0.000052105 -0.000017808 0.000102915 2 6 -0.000045076 0.000010711 -0.000082564 3 6 0.000084126 -0.000019922 -0.000016059 4 6 -0.000055258 -0.000083211 0.000184757 5 6 0.000015204 -0.000030485 -0.000211237 6 6 0.000035454 0.000088889 0.000008133 7 1 0.000020300 -0.000002507 0.000012206 8 6 0.000134428 -0.000015844 0.000004799 9 6 -0.000394261 0.000213947 -0.000348983 10 1 -0.000028045 -0.000047154 0.000215323 11 1 0.000148368 -0.000053065 0.000070517 12 1 -0.000114528 -0.000060438 -0.000008926 13 1 -0.000027565 0.000006180 -0.000019568 14 1 -0.000003404 0.000002225 -0.000000267 15 1 -0.000001967 0.000006441 -0.000000768 16 1 -0.000001472 -0.000002965 0.000001707 17 1 0.000065507 0.000030321 -0.000028709 18 5 0.000258141 -0.000003790 0.000057169 19 1 0.000047241 0.000000135 0.000086634 20 1 -0.000085086 -0.000021661 -0.000027080 ------------------------------------------------------------------- Cartesian Forces: Max 0.000394261 RMS 0.000105101 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000180210 RMS 0.000055310 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= -6.35D-05 DEPred=-5.84D-05 R= 1.09D+00 TightC=F SS= 1.41D+00 RLast= 1.05D-01 DXNew= 4.2426D-01 3.1448D-01 Trust test= 1.09D+00 RLast= 1.05D-01 DXMaxT set to 3.14D-01 ITU= 1 1 -1 0 Eigenvalues --- 0.00224 0.00448 0.00597 0.01509 0.02140 Eigenvalues --- 0.02162 0.02171 0.02189 0.02203 0.02206 Eigenvalues --- 0.02208 0.02210 0.02779 0.03878 0.03907 Eigenvalues --- 0.05199 0.05253 0.09529 0.10449 0.12884 Eigenvalues --- 0.13668 0.15992 0.15997 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16074 0.20088 0.21962 Eigenvalues --- 0.22000 0.22000 0.23504 0.24900 0.25110 Eigenvalues --- 0.25150 0.27350 0.28226 0.31453 0.32722 Eigenvalues --- 0.34122 0.34394 0.34527 0.35366 0.35476 Eigenvalues --- 0.35526 0.35529 0.35575 0.42382 0.42427 Eigenvalues --- 0.46277 0.46677 0.47070 0.47161 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 1 RFO step: Lambda=-1.35905780D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.93834 -1.37369 -0.35833 -0.20633 Iteration 1 RMS(Cart)= 0.01673217 RMS(Int)= 0.00014521 Iteration 2 RMS(Cart)= 0.00014723 RMS(Int)= 0.00011520 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00011520 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62989 -0.00007 -0.00016 -0.00025 -0.00041 2.62948 R2 2.62770 0.00006 0.00028 0.00007 0.00035 2.62805 R3 2.04832 0.00000 -0.00005 0.00006 0.00000 2.04832 R4 2.62792 0.00004 0.00041 -0.00017 0.00024 2.62816 R5 2.04751 0.00000 0.00007 -0.00006 0.00001 2.04752 R6 2.62977 -0.00005 0.00008 -0.00034 -0.00026 2.62951 R7 2.04828 -0.00000 -0.00015 0.00015 -0.00001 2.04827 R8 2.63814 0.00014 0.00125 -0.00051 0.00074 2.63888 R9 2.05084 -0.00003 -0.00104 0.00086 -0.00018 2.05066 R10 2.64044 -0.00002 0.00018 -0.00031 -0.00013 2.64031 R11 2.85609 0.00002 -0.00405 0.00393 -0.00012 2.85597 R12 2.05111 -0.00001 -0.00033 0.00025 -0.00008 2.05103 R13 2.91535 -0.00011 -0.00037 -0.00070 -0.00107 2.91428 R14 2.06707 -0.00002 0.00173 -0.00185 -0.00012 2.06694 R15 2.06694 0.00004 0.00141 -0.00100 0.00041 2.06735 R16 2.09444 -0.00008 0.00034 -0.00102 -0.00068 2.09376 R17 2.07167 0.00010 0.00159 -0.00077 0.00081 2.07248 R18 2.93256 0.00011 0.00114 -0.00023 0.00091 2.93347 R19 2.25820 -0.00003 -0.00144 0.00121 -0.00024 2.25796 R20 2.25552 -0.00001 0.00002 -0.00014 -0.00012 2.25540 A1 2.09684 0.00001 0.00012 -0.00007 0.00005 2.09689 A2 2.09514 -0.00001 -0.00004 -0.00002 -0.00006 2.09508 A3 2.09119 -0.00000 -0.00008 0.00009 0.00001 2.09120 A4 2.08489 -0.00000 0.00022 -0.00030 -0.00008 2.08481 A5 2.09894 -0.00000 -0.00030 0.00030 -0.00001 2.09893 A6 2.09934 0.00000 0.00008 0.00001 0.00008 2.09943 A7 2.09666 0.00002 0.00010 -0.00001 0.00009 2.09675 A8 2.09558 -0.00001 -0.00003 -0.00011 -0.00014 2.09544 A9 2.09094 -0.00000 -0.00007 0.00012 0.00004 2.09098 A10 2.11301 0.00000 -0.00051 0.00065 0.00015 2.11316 A11 2.08633 0.00000 0.00015 -0.00019 -0.00003 2.08630 A12 2.08383 -0.00000 0.00035 -0.00046 -0.00011 2.08371 A13 2.06217 -0.00005 0.00032 -0.00078 -0.00047 2.06170 A14 2.11211 0.00004 -0.00012 0.00028 0.00016 2.11227 A15 2.10862 0.00001 -0.00013 0.00041 0.00028 2.10890 A16 2.11278 0.00003 -0.00024 0.00051 0.00026 2.11305 A17 2.08564 0.00001 0.00040 -0.00022 0.00018 2.08582 A18 2.08474 -0.00003 -0.00017 -0.00027 -0.00044 2.08430 A19 1.98592 -0.00012 -0.00412 0.00338 -0.00076 1.98516 A20 1.91336 -0.00003 -0.00462 0.00377 -0.00083 1.91254 A21 1.90409 0.00009 0.00006 0.00143 0.00149 1.90557 A22 1.90150 0.00008 0.00794 -0.00771 0.00016 1.90166 A23 1.90095 -0.00002 -0.00275 0.00202 -0.00076 1.90019 A24 1.85333 0.00001 0.00420 -0.00336 0.00081 1.85414 A25 1.90646 -0.00006 -0.00011 0.00236 0.00224 1.90870 A26 1.93634 0.00005 0.00171 -0.00321 -0.00152 1.93482 A27 2.06363 0.00007 0.00065 -0.00038 0.00025 2.06388 A28 1.79587 -0.00002 -0.00003 -0.00146 -0.00147 1.79440 A29 1.78061 0.00014 0.00416 0.00329 0.00746 1.78807 A30 1.95397 -0.00018 -0.00603 0.00002 -0.00602 1.94795 A31 2.12107 0.00004 -0.00001 0.00130 0.00064 2.12171 A32 2.09448 -0.00008 0.00207 -0.00248 -0.00106 2.09342 A33 2.06616 0.00004 0.00052 0.00084 0.00071 2.06686 D1 0.00303 -0.00001 0.00110 -0.00187 -0.00078 0.00226 D2 3.13859 -0.00001 0.00026 -0.00084 -0.00058 3.13801 D3 -3.13271 -0.00000 0.00053 -0.00098 -0.00045 -3.13315 D4 0.00285 -0.00000 -0.00031 0.00006 -0.00025 0.00260 D5 0.00039 0.00001 -0.00109 0.00153 0.00044 0.00083 D6 -3.13372 0.00000 0.00025 -0.00032 -0.00008 -3.13380 D7 3.13615 0.00000 -0.00052 0.00063 0.00011 3.13626 D8 0.00203 -0.00000 0.00081 -0.00122 -0.00041 0.00163 D9 -0.00226 0.00000 -0.00099 0.00160 0.00061 -0.00165 D10 3.13419 0.00000 -0.00091 0.00112 0.00021 3.13441 D11 -3.13782 0.00000 -0.00015 0.00056 0.00041 -3.13740 D12 -0.00136 -0.00000 -0.00007 0.00009 0.00001 -0.00135 D13 -0.00197 -0.00000 0.00087 -0.00097 -0.00011 -0.00207 D14 3.13452 -0.00000 -0.00105 0.00078 -0.00027 3.13424 D15 -3.13843 0.00000 0.00079 -0.00050 0.00029 -3.13814 D16 -0.00195 0.00000 -0.00112 0.00125 0.00013 -0.00183 D17 0.00528 -0.00000 -0.00082 0.00059 -0.00023 0.00505 D18 -3.11069 0.00001 -0.00386 0.00488 0.00103 -3.10966 D19 -3.13120 0.00000 0.00109 -0.00116 -0.00007 -3.13127 D20 0.03601 0.00001 -0.00194 0.00313 0.00119 0.03720 D21 -0.00450 -0.00000 0.00093 -0.00087 0.00007 -0.00443 D22 3.12962 0.00000 -0.00040 0.00098 0.00058 3.13020 D23 3.11153 -0.00001 0.00396 -0.00515 -0.00119 3.11034 D24 -0.03754 -0.00000 0.00263 -0.00330 -0.00067 -0.03821 D25 1.62724 -0.00007 -0.02086 -0.00582 -0.02671 1.60053 D26 -2.52192 -0.00008 -0.01704 -0.01066 -0.02766 -2.54957 D27 -0.49920 -0.00003 -0.01453 -0.01177 -0.02631 -0.52551 D28 -1.48805 -0.00006 -0.02398 -0.00140 -0.02541 -1.51346 D29 0.64598 -0.00007 -0.02016 -0.00623 -0.02635 0.61962 D30 2.66869 -0.00002 -0.01765 -0.00735 -0.02501 2.64369 D31 0.99590 -0.00009 0.00207 -0.00269 -0.00065 0.99525 D32 -0.97187 -0.00005 0.00124 -0.00054 0.00068 -0.97118 D33 3.01979 0.00010 0.00787 0.00318 0.01103 3.03081 D34 -1.14465 -0.00003 0.00495 -0.00415 0.00083 -1.14383 D35 -3.11242 0.00001 0.00413 -0.00200 0.00216 -3.11026 D36 0.87923 0.00016 0.01075 0.00172 0.01250 0.89173 D37 3.12408 -0.00007 -0.00271 0.00293 0.00020 3.12428 D38 1.15631 -0.00003 -0.00354 0.00508 0.00153 1.15784 D39 -1.13522 0.00012 0.00309 0.00879 0.01187 -1.12335 D40 -0.28718 0.00002 0.02618 -0.00256 0.02363 -0.26355 D41 2.91371 0.00001 0.01329 0.00420 0.01749 2.93120 D42 1.80334 0.00009 0.02951 0.00265 0.03217 1.83551 D43 -1.27895 0.00008 0.01662 0.00941 0.02602 -1.25293 D44 -2.57077 0.00007 0.02934 0.00265 0.03199 -2.53878 D45 0.63013 0.00006 0.01645 0.00942 0.02585 0.65597 Item Value Threshold Converged? Maximum Force 0.000180 0.000450 YES RMS Force 0.000055 0.000300 YES Maximum Displacement 0.048708 0.001800 NO RMS Displacement 0.016731 0.001200 NO Predicted change in Energy=-4.541664D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.003637 0.036713 -0.015633 2 6 0 -0.012382 0.014858 1.375626 3 6 0 1.194132 -0.018454 2.066593 4 6 0 2.398286 -0.031738 1.369421 5 6 0 2.423083 -0.014600 -0.026689 6 6 0 1.203114 0.022553 -0.706724 7 1 0 1.198085 0.047210 -1.791791 8 6 0 3.730197 -0.070377 -0.783271 9 6 0 4.175368 -1.500890 -1.148977 10 1 0 3.379588 -1.992750 -1.742615 11 1 0 4.236182 -2.131726 -0.253922 12 1 0 3.649005 0.521622 -1.699402 13 1 0 3.334121 -0.050823 1.918447 14 1 0 1.198974 -0.028952 3.150431 15 1 0 -0.951387 0.029185 1.916029 16 1 0 -0.938202 0.070640 -0.563656 17 1 0 4.513538 0.401356 -0.182711 18 5 0 5.423753 -1.672802 -2.055453 19 1 0 5.874235 -0.758837 -2.679498 20 1 0 5.923599 -2.749044 -2.183174 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391459 0.000000 3 C 2.402781 1.390763 0.000000 4 C 2.773498 2.411126 1.391478 0.000000 5 C 2.427287 2.810489 2.427378 1.396436 0.000000 6 C 1.390703 2.411156 2.773635 2.396198 1.397194 7 H 2.144524 3.390989 3.858944 3.382303 2.149424 8 C 3.813430 4.321458 3.815238 2.531711 1.511315 9 C 4.594864 5.119411 4.628744 3.414492 2.557164 10 H 4.306669 5.025871 4.814990 3.807006 2.787899 11 H 4.768121 5.031257 4.370901 3.228476 2.796639 12 H 4.051173 4.808156 4.527781 3.359789 2.142052 13 H 3.858621 3.390877 2.145355 1.085164 2.148222 14 H 3.387410 2.149241 1.083900 2.147173 3.404812 15 H 2.151652 1.083500 2.151323 3.394525 3.893985 16 H 1.083924 2.149667 3.387181 3.857384 3.404971 17 H 4.534947 4.802265 4.031633 2.659131 2.137139 18 B 6.044821 6.646206 6.133337 4.855544 3.983658 19 H 6.502189 7.189917 6.706483 5.385596 4.416077 20 H 6.898608 7.452522 6.919863 5.694956 4.937735 6 7 8 9 10 6 C 0.000000 7 H 1.085358 0.000000 8 C 2.529949 2.728100 0.000000 9 C 3.369089 3.416729 1.542169 0.000000 10 H 3.141903 2.987107 2.176875 1.107970 0.000000 11 H 3.747726 4.042628 2.187554 1.096711 1.723158 12 H 2.686422 2.498121 1.093779 2.161152 2.529133 13 H 3.382026 4.282303 2.730666 3.495637 4.144456 14 H 3.857501 4.942809 4.677907 5.432350 5.705566 15 H 3.394224 4.285847 5.404939 6.165956 6.019240 16 H 2.146628 2.464262 4.675688 5.381533 4.928573 17 H 3.372979 3.702267 1.093996 2.160224 3.074229 18 B 4.744164 4.569926 2.656001 1.552326 2.092568 19 H 5.130476 4.827434 2.943902 2.404015 2.936589 20 H 5.669624 5.504789 3.734434 2.384064 2.690365 11 12 13 14 15 11 H 0.000000 12 H 3.078059 0.000000 13 H 3.140551 3.676367 0.000000 14 H 5.023536 5.461379 2.465180 0.000000 15 H 6.024044 5.871750 4.286256 2.480158 0.000000 16 H 5.632104 4.747185 4.942502 4.286243 2.480067 17 H 2.549216 1.749924 2.451602 4.720310 5.865887 18 B 2.206003 2.844643 4.773809 6.903059 7.701418 19 H 3.232871 2.748056 5.300430 7.508586 8.266134 20 H 2.636374 4.013112 5.550593 7.626816 8.472748 16 17 18 19 20 16 H 0.000000 17 H 5.475030 0.000000 18 B 6.763099 2.939010 0.000000 19 H 7.181512 3.071073 1.194863 0.000000 20 H 7.593271 3.989379 1.193506 2.051755 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 -2.021040 1.234316 -0.130340 2 6 0 -2.740046 0.057385 -0.314783 3 6 0 -2.100980 -1.167040 -0.151690 4 6 0 -0.753136 -1.211360 0.191181 5 6 0 -0.017295 -0.038895 0.375290 6 6 0 -0.673983 1.183443 0.211572 7 1 0 -0.124851 2.107782 0.360075 8 6 0 1.456239 -0.088122 0.707477 9 6 0 2.373748 -0.045456 -0.531330 10 1 0 2.154381 0.867449 -1.119615 11 1 0 2.122811 -0.851813 -1.231040 12 1 0 1.711281 0.746000 1.367437 13 1 0 -0.265908 -2.172034 0.322696 14 1 0 -2.653242 -2.089914 -0.286406 15 1 0 -3.790436 0.094800 -0.577942 16 1 0 -2.511530 2.193807 -0.247335 17 1 0 1.666995 -1.000795 1.272664 18 5 0 3.906155 0.060920 -0.307433 19 1 0 4.363361 0.373700 0.751259 20 1 0 4.655323 -0.119211 -1.218892 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4015091 0.8817293 0.7893051 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 388.9179669506 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= 2.22D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395866/Gau-68964.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999974 0.007134 -0.000063 -0.001353 Ang= 0.83 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) = -336.405191651 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 -0.000028944 0.000030179 0.000034745 2 6 -0.000037474 -0.000028302 -0.000052611 3 6 0.000095979 0.000021309 -0.000018565 4 6 -0.000024200 -0.000063629 -0.000027441 5 6 -0.000153738 -0.000012212 0.000018140 6 6 0.000094479 0.000039183 -0.000003285 7 1 -0.000005926 0.000009382 -0.000008505 8 6 0.000115128 0.000102523 0.000017961 9 6 -0.000280771 -0.000202681 -0.000346610 10 1 0.000014123 0.000021769 0.000250806 11 1 0.000114980 -0.000116194 0.000000168 12 1 -0.000035066 0.000012161 0.000026985 13 1 0.000036224 0.000007946 0.000035255 14 1 0.000008755 0.000004619 0.000004525 15 1 0.000008522 -0.000004984 0.000008266 16 1 0.000008172 -0.000002616 -0.000011906 17 1 -0.000090141 0.000077271 -0.000064787 18 5 0.000171129 0.000174671 0.000232481 19 1 0.000079895 -0.000024111 -0.000038403 20 1 -0.000091126 -0.000046282 -0.000057221 ------------------------------------------------------------------- Cartesian Forces: Max 0.000346610 RMS 0.000097644 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000174744 RMS 0.000056359 Search for a local minimum. Step number 5 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -2.17D-05 DEPred=-4.54D-07 R= 4.78D+01 TightC=F SS= 1.41D+00 RLast= 9.46D-02 DXNew= 5.2888D-01 2.8384D-01 Trust test= 4.78D+01 RLast= 9.46D-02 DXMaxT set to 3.14D-01 ITU= 1 1 1 -1 0 Eigenvalues --- 0.00086 0.00225 0.00596 0.01510 0.02140 Eigenvalues --- 0.02162 0.02172 0.02189 0.02203 0.02206 Eigenvalues --- 0.02209 0.02215 0.02659 0.03792 0.03914 Eigenvalues --- 0.05078 0.05408 0.09570 0.10450 0.13027 Eigenvalues --- 0.13541 0.15983 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16016 0.16367 0.20368 0.21989 Eigenvalues --- 0.22000 0.22005 0.23632 0.24942 0.25150 Eigenvalues --- 0.25183 0.27325 0.28952 0.31630 0.32777 Eigenvalues --- 0.34101 0.34424 0.34826 0.35370 0.35526 Eigenvalues --- 0.35527 0.35574 0.35801 0.42393 0.42888 Eigenvalues --- 0.46246 0.46774 0.47032 0.47235 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 1 RFO step: Lambda=-3.91666989D-05. DidBck=F Rises=F RFO-DIIS coefs: 3.00000 -1.58030 -0.25699 -0.12255 -0.04016 Iteration 1 RMS(Cart)= 0.03670088 RMS(Int)= 0.00042952 Iteration 2 RMS(Cart)= 0.00070312 RMS(Int)= 0.00004664 Iteration 3 RMS(Cart)= 0.00000019 RMS(Int)= 0.00004664 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62948 -0.00001 -0.00085 0.00020 -0.00065 2.62883 R2 2.62805 0.00001 0.00076 -0.00014 0.00062 2.62867 R3 2.04832 -0.00000 -0.00000 -0.00000 -0.00000 2.04832 R4 2.62816 0.00005 0.00057 0.00013 0.00070 2.62886 R5 2.04752 -0.00000 0.00004 -0.00004 -0.00000 2.04751 R6 2.62951 -0.00008 -0.00052 -0.00032 -0.00084 2.62867 R7 2.04827 0.00000 -0.00005 0.00006 0.00001 2.04829 R8 2.63888 -0.00004 0.00172 -0.00086 0.00086 2.63974 R9 2.05066 0.00005 -0.00054 0.00065 0.00012 2.05078 R10 2.64031 -0.00007 -0.00023 -0.00038 -0.00060 2.63971 R11 2.85597 -0.00001 -0.00114 0.00049 -0.00065 2.85532 R12 2.05103 0.00001 -0.00022 0.00016 -0.00006 2.05097 R13 2.91428 0.00017 -0.00225 0.00217 -0.00008 2.91420 R14 2.06694 -0.00001 0.00010 -0.00032 -0.00022 2.06672 R15 2.06735 -0.00007 0.00114 -0.00089 0.00025 2.06760 R16 2.09376 -0.00015 -0.00131 -0.00103 -0.00234 2.09142 R17 2.07248 0.00007 0.00198 -0.00004 0.00194 2.07442 R18 2.93347 0.00004 0.00200 -0.00037 0.00163 2.93510 R19 2.25796 0.00003 -0.00074 0.00072 -0.00002 2.25794 R20 2.25540 0.00001 -0.00024 0.00017 -0.00007 2.25533 A1 2.09689 -0.00002 0.00012 -0.00019 -0.00007 2.09682 A2 2.09508 0.00002 -0.00013 0.00035 0.00022 2.09530 A3 2.09120 -0.00001 0.00001 -0.00016 -0.00015 2.09105 A4 2.08481 0.00000 -0.00011 0.00012 0.00002 2.08483 A5 2.09893 0.00001 -0.00008 0.00017 0.00009 2.09902 A6 2.09943 -0.00001 0.00018 -0.00030 -0.00011 2.09931 A7 2.09675 -0.00000 0.00018 -0.00008 0.00010 2.09685 A8 2.09544 0.00001 -0.00028 0.00020 -0.00008 2.09537 A9 2.09098 -0.00001 0.00009 -0.00012 -0.00003 2.09096 A10 2.11316 -0.00003 0.00021 -0.00031 -0.00010 2.11306 A11 2.08630 -0.00000 -0.00005 -0.00005 -0.00010 2.08620 A12 2.08371 0.00003 -0.00017 0.00036 0.00019 2.08391 A13 2.06170 0.00007 -0.00086 0.00085 -0.00001 2.06169 A14 2.11227 -0.00008 0.00020 -0.00095 -0.00075 2.11152 A15 2.10890 0.00001 0.00062 0.00012 0.00074 2.10964 A16 2.11305 -0.00002 0.00046 -0.00040 0.00006 2.11311 A17 2.08582 0.00001 0.00044 -0.00011 0.00033 2.08614 A18 2.08430 0.00002 -0.00090 0.00052 -0.00038 2.08392 A19 1.98516 -0.00006 -0.00197 0.00107 -0.00090 1.98426 A20 1.91254 -0.00001 -0.00235 0.00073 -0.00161 1.91093 A21 1.90557 -0.00002 0.00288 -0.00167 0.00121 1.90679 A22 1.90166 0.00006 0.00168 -0.00043 0.00124 1.90290 A23 1.90019 0.00007 -0.00222 0.00234 0.00012 1.90031 A24 1.85414 -0.00004 0.00229 -0.00227 0.00001 1.85415 A25 1.90870 -0.00007 0.00450 -0.00045 0.00394 1.91264 A26 1.93482 0.00015 -0.00262 0.00166 -0.00107 1.93375 A27 2.06388 -0.00005 0.00038 -0.00090 -0.00063 2.06325 A28 1.79440 -0.00006 -0.00318 -0.00119 -0.00427 1.79013 A29 1.78807 0.00017 0.01619 0.00112 0.01728 1.80535 A30 1.94795 -0.00015 -0.01330 -0.00041 -0.01373 1.93422 A31 2.12171 0.00016 0.00122 0.00243 0.00344 2.12515 A32 2.09342 -0.00013 -0.00172 -0.00172 -0.00365 2.08977 A33 2.06686 -0.00003 0.00152 -0.00071 0.00059 2.06746 D1 0.00226 0.00001 -0.00132 0.00177 0.00045 0.00271 D2 3.13801 0.00000 -0.00110 0.00079 -0.00031 3.13771 D3 -3.13315 0.00001 -0.00077 0.00096 0.00020 -3.13296 D4 0.00260 -0.00000 -0.00054 -0.00002 -0.00056 0.00204 D5 0.00083 -0.00000 0.00063 -0.00046 0.00018 0.00101 D6 -3.13380 -0.00000 -0.00010 -0.00003 -0.00013 -3.13393 D7 3.13626 0.00000 0.00008 0.00035 0.00044 3.13670 D8 0.00163 0.00001 -0.00065 0.00078 0.00012 0.00175 D9 -0.00165 -0.00001 0.00103 -0.00177 -0.00074 -0.00239 D10 3.13441 -0.00001 0.00025 -0.00107 -0.00082 3.13359 D11 -3.13740 -0.00001 0.00081 -0.00078 0.00002 -3.13738 D12 -0.00135 -0.00000 0.00003 -0.00009 -0.00006 -0.00141 D13 -0.00207 0.00001 -0.00004 0.00044 0.00040 -0.00167 D14 3.13424 0.00000 -0.00077 0.00035 -0.00042 3.13382 D15 -3.13814 0.00000 0.00073 -0.00025 0.00048 -3.13766 D16 -0.00183 -0.00000 0.00000 -0.00034 -0.00034 -0.00216 D17 0.00505 0.00000 -0.00064 0.00087 0.00023 0.00528 D18 -3.10966 -0.00000 0.00126 -0.00006 0.00119 -3.10847 D19 -3.13127 0.00001 0.00009 0.00096 0.00105 -3.13023 D20 0.03720 0.00000 0.00198 0.00003 0.00201 0.03921 D21 -0.00443 -0.00000 0.00035 -0.00086 -0.00052 -0.00495 D22 3.13020 -0.00001 0.00109 -0.00129 -0.00020 3.13000 D23 3.11034 -0.00000 -0.00155 0.00005 -0.00151 3.10883 D24 -0.03821 -0.00000 -0.00081 -0.00038 -0.00119 -0.03940 D25 1.60053 -0.00003 -0.05848 0.00009 -0.05840 1.54213 D26 -2.54957 -0.00001 -0.05946 0.00083 -0.05863 -2.60820 D27 -0.52551 -0.00007 -0.05639 -0.00243 -0.05883 -0.58434 D28 -1.51346 -0.00004 -0.05651 -0.00088 -0.05740 -1.57086 D29 0.61962 -0.00001 -0.05749 -0.00014 -0.05762 0.56201 D30 2.64369 -0.00008 -0.05442 -0.00340 -0.05782 2.58586 D31 0.99525 -0.00005 -0.00324 0.00020 -0.00304 0.99221 D32 -0.97118 -0.00002 -0.00053 0.00099 0.00045 -0.97073 D33 3.03081 0.00009 0.02172 0.00073 0.02246 3.05327 D34 -1.14383 -0.00003 -0.00010 -0.00116 -0.00126 -1.14509 D35 -3.11026 -0.00001 0.00261 -0.00038 0.00223 -3.10803 D36 0.89173 0.00011 0.02487 -0.00064 0.02425 0.91598 D37 3.12428 -0.00006 -0.00250 0.00050 -0.00201 3.12227 D38 1.15784 -0.00004 0.00021 0.00128 0.00148 1.15932 D39 -1.12335 0.00008 0.02246 0.00103 0.02350 -1.09986 D40 -0.26355 0.00001 0.05082 0.00140 0.05223 -0.21132 D41 2.93120 0.00007 0.04135 0.00166 0.04301 2.97420 D42 1.83551 0.00003 0.06882 0.00116 0.07006 1.90557 D43 -1.25293 0.00009 0.05935 0.00141 0.06084 -1.19209 D44 -2.53878 -0.00001 0.06837 0.00021 0.06849 -2.47028 D45 0.65597 0.00005 0.05889 0.00046 0.05927 0.71524 Item Value Threshold Converged? Maximum Force 0.000175 0.000450 YES RMS Force 0.000056 0.000300 YES Maximum Displacement 0.104932 0.001800 NO RMS Displacement 0.036687 0.001200 NO Predicted change in Energy=-2.041878D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.013353 0.060871 -0.008881 2 6 0 -0.009006 0.011971 1.381369 3 6 0 1.204033 -0.044835 2.060015 4 6 0 2.400997 -0.055400 1.351400 5 6 0 2.412631 -0.011657 -0.044759 6 6 0 1.186897 0.049628 -0.711901 7 1 0 1.172149 0.095348 -1.796163 8 6 0 3.712096 -0.066072 -0.813827 9 6 0 4.179971 -1.499030 -1.139214 10 1 0 3.389307 -2.028041 -1.704768 11 1 0 4.261514 -2.099655 -0.223994 12 1 0 3.607833 0.495410 -1.746546 13 1 0 3.341781 -0.092553 1.891083 14 1 0 1.219054 -0.075737 3.143376 15 1 0 -0.942580 0.024254 1.931147 16 1 0 -0.952657 0.113420 -0.547244 17 1 0 4.493367 0.439328 -0.238238 18 5 0 5.440288 -1.675613 -2.029614 19 1 0 5.918090 -0.760907 -2.631852 20 1 0 5.927240 -2.757590 -2.158356 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391117 0.000000 3 C 2.402818 1.391133 0.000000 4 C 2.773620 2.411130 1.391031 0.000000 5 C 2.427334 2.810467 2.427320 1.396892 0.000000 6 C 1.391030 2.411095 2.773578 2.396305 1.396874 7 H 2.144990 3.390986 3.858856 3.382298 2.148874 8 C 3.813531 4.321061 3.814419 2.531265 1.510971 9 C 4.614641 5.117029 4.604992 3.384076 2.556091 10 H 4.337935 5.023387 4.783525 3.769380 2.788427 11 H 4.794646 5.027274 4.334416 3.181566 2.794678 12 H 4.039962 4.806151 4.534316 3.370032 2.140491 13 H 3.858799 3.390944 2.144943 1.085225 2.148802 14 H 3.387361 2.149533 1.083906 2.146761 3.404841 15 H 2.151398 1.083498 2.151587 3.394400 3.893962 16 H 1.083922 2.149492 3.387352 3.857505 3.404894 17 H 4.528395 4.803865 4.041793 2.673895 2.137821 18 B 6.069673 6.646619 6.109857 4.826348 3.984357 19 H 6.537378 7.199565 6.689447 5.360408 4.420708 20 H 6.917703 7.445746 6.889294 5.661679 4.935576 6 7 8 9 10 6 C 0.000000 7 H 1.085326 0.000000 8 C 2.529901 2.728070 0.000000 9 C 3.396973 3.467076 1.542126 0.000000 10 H 3.186393 3.071306 2.178827 1.106731 0.000000 11 H 3.782953 4.102916 2.187515 1.097737 1.720048 12 H 2.670232 2.468819 1.093663 2.161940 2.533239 13 H 3.382198 4.282334 2.730270 3.444334 4.083934 14 H 3.857449 4.942723 4.677051 5.397534 5.659151 15 H 3.394263 4.286021 5.404539 6.163444 6.016397 16 H 2.146829 2.464737 4.675810 5.412421 4.977788 17 H 3.362880 3.684553 1.094128 2.160371 3.075315 18 B 4.775369 4.626857 2.656201 1.553188 2.106241 19 H 5.169851 4.894436 2.941840 2.407042 2.976551 20 H 5.695924 5.557097 3.736160 2.382346 2.679382 11 12 13 14 15 11 H 0.000000 12 H 3.078932 0.000000 13 H 3.057436 3.694432 0.000000 14 H 4.969103 5.472094 2.464648 0.000000 15 H 6.019818 5.869725 4.286140 2.480354 0.000000 16 H 5.673603 4.730995 4.942677 4.286349 2.480015 17 H 2.549586 1.749945 2.478519 4.735159 5.867540 18 B 2.197632 2.855058 4.720347 6.865729 7.701829 19 H 3.214696 2.774776 5.247952 7.476874 8.276849 20 H 2.636149 4.016372 5.494085 7.580746 8.465052 16 17 18 19 20 16 H 0.000000 17 H 5.464510 0.000000 18 B 6.802044 2.928935 0.000000 19 H 7.233063 3.033115 1.194852 0.000000 20 H 7.627015 3.995388 1.193470 2.052078 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 -2.045853 1.214434 -0.152759 2 6 0 -2.739854 0.020143 -0.317798 3 6 0 -2.075930 -1.188104 -0.131802 4 6 0 -0.728486 -1.198728 0.213521 5 6 0 -0.017030 -0.007897 0.378025 6 6 0 -0.698394 1.197294 0.192241 7 1 0 -0.168398 2.134995 0.325478 8 6 0 1.456628 -0.022015 0.711441 9 6 0 2.372127 -0.064217 -0.528815 10 1 0 2.146538 0.797251 -1.185956 11 1 0 2.124707 -0.922552 -1.166836 12 1 0 1.704304 0.860811 1.307573 13 1 0 -0.222152 -2.146835 0.363294 14 1 0 -2.609018 -2.124351 -0.250590 15 1 0 -3.790341 0.031141 -0.582982 16 1 0 -2.555569 2.161506 -0.287417 17 1 0 1.675396 -0.888544 1.342616 18 5 0 3.906737 0.038825 -0.312606 19 1 0 4.373566 0.358902 0.739674 20 1 0 4.648034 -0.161908 -1.226147 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3990467 0.8816760 0.7896179 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 388.9209192471 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= 2.22D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395866/Gau-68964.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999867 0.016040 -0.000096 -0.003030 Ang= 1.87 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) = -336.405215174 A.U. after 10 cycles NFock= 10 Conv=0.54D-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 -0.000023711 0.000008277 -0.000003165 2 6 -0.000010332 0.000029343 0.000004144 3 6 -0.000010811 0.000000157 0.000007034 4 6 0.000051876 0.000012761 -0.000161476 5 6 -0.000278134 0.000014100 0.000152505 6 6 0.000087703 -0.000012474 0.000004821 7 1 -0.000014481 -0.000003273 0.000004028 8 6 0.000119284 0.000040139 0.000072125 9 6 -0.000040269 -0.000287537 -0.000263686 10 1 -0.000010372 0.000104123 0.000111547 11 1 0.000092396 -0.000006830 -0.000043436 12 1 0.000076545 -0.000026759 -0.000001242 13 1 0.000027980 -0.000006863 0.000033241 14 1 -0.000006434 0.000004376 0.000005936 15 1 0.000009395 -0.000016891 0.000012956 16 1 0.000001931 -0.000001988 -0.000001632 17 1 -0.000077456 0.000044100 -0.000062120 18 5 -0.000090583 0.000220814 0.000246395 19 1 0.000090427 -0.000065422 -0.000062127 20 1 0.000005047 -0.000050156 -0.000055848 ------------------------------------------------------------------- Cartesian Forces: Max 0.000287537 RMS 0.000092104 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000175458 RMS 0.000049408 Search for a local minimum. Step number 6 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -2.35D-05 DEPred=-2.04D-05 R= 1.15D+00 TightC=F SS= 1.41D+00 RLast= 2.10D-01 DXNew= 5.2888D-01 6.2864D-01 Trust test= 1.15D+00 RLast= 2.10D-01 DXMaxT set to 5.29D-01 ITU= 1 1 1 1 -1 0 Eigenvalues --- 0.00072 0.00230 0.00601 0.01511 0.02142 Eigenvalues --- 0.02162 0.02172 0.02189 0.02203 0.02207 Eigenvalues --- 0.02210 0.02217 0.02613 0.03632 0.03908 Eigenvalues --- 0.05023 0.05336 0.09636 0.10484 0.12998 Eigenvalues --- 0.13304 0.15986 0.15999 0.16000 0.16000 Eigenvalues --- 0.16004 0.16025 0.16423 0.20168 0.21987 Eigenvalues --- 0.22001 0.22009 0.23636 0.24939 0.25142 Eigenvalues --- 0.25168 0.27356 0.28974 0.31849 0.32782 Eigenvalues --- 0.34123 0.34438 0.34828 0.35369 0.35526 Eigenvalues --- 0.35526 0.35573 0.35700 0.42392 0.42814 Eigenvalues --- 0.46256 0.46777 0.47041 0.47195 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 2 1 RFO step: Lambda=-3.34753546D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.71223 1.17387 -0.64401 -0.14209 -0.07628 RFO-DIIS coefs: -0.02372 Iteration 1 RMS(Cart)= 0.00526784 RMS(Int)= 0.00002896 Iteration 2 RMS(Cart)= 0.00001495 RMS(Int)= 0.00002731 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002731 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62883 0.00001 -0.00019 0.00011 -0.00008 2.62875 R2 2.62867 0.00003 0.00017 -0.00003 0.00014 2.62881 R3 2.04832 -0.00000 -0.00000 -0.00000 -0.00000 2.04831 R4 2.62886 -0.00000 0.00006 0.00004 0.00010 2.62896 R5 2.04751 -0.00000 0.00002 -0.00002 -0.00000 2.04751 R6 2.62867 0.00002 0.00001 -0.00010 -0.00009 2.62858 R7 2.04829 0.00001 -0.00003 0.00004 0.00001 2.04830 R8 2.63974 -0.00011 0.00054 -0.00054 -0.00000 2.63974 R9 2.05078 0.00004 -0.00029 0.00036 0.00008 2.05086 R10 2.63971 -0.00005 0.00008 -0.00023 -0.00015 2.63956 R11 2.85532 0.00017 -0.00044 0.00066 0.00022 2.85554 R12 2.05097 -0.00000 -0.00009 0.00007 -0.00002 2.05095 R13 2.91420 0.00011 -0.00100 0.00111 0.00011 2.91430 R14 2.06672 -0.00002 0.00015 -0.00021 -0.00006 2.06666 R15 2.06760 -0.00007 0.00048 -0.00051 -0.00004 2.06757 R16 2.09142 -0.00010 0.00009 -0.00061 -0.00052 2.09090 R17 2.07442 -0.00003 0.00037 -0.00011 0.00026 2.07468 R18 2.93510 -0.00008 0.00043 -0.00039 0.00005 2.93514 R19 2.25794 0.00002 -0.00035 0.00037 0.00003 2.25797 R20 2.25533 0.00005 -0.00008 0.00020 0.00012 2.25545 A1 2.09682 -0.00001 0.00008 -0.00010 -0.00002 2.09680 A2 2.09530 0.00001 -0.00012 0.00016 0.00003 2.09533 A3 2.09105 0.00000 0.00005 -0.00006 -0.00001 2.09104 A4 2.08483 -0.00001 -0.00004 0.00003 -0.00001 2.08482 A5 2.09902 0.00002 -0.00007 0.00015 0.00008 2.09910 A6 2.09931 -0.00001 0.00011 -0.00018 -0.00007 2.09925 A7 2.09685 -0.00000 0.00005 -0.00004 0.00001 2.09686 A8 2.09537 -0.00001 -0.00010 0.00005 -0.00005 2.09532 A9 2.09096 0.00001 0.00005 -0.00001 0.00004 2.09100 A10 2.11306 -0.00000 0.00012 -0.00013 -0.00002 2.11305 A11 2.08620 -0.00001 0.00001 -0.00007 -0.00006 2.08613 A12 2.08391 0.00002 -0.00013 0.00021 0.00008 2.08399 A13 2.06169 0.00004 -0.00037 0.00042 0.00005 2.06174 A14 2.11152 -0.00010 0.00027 -0.00063 -0.00036 2.11116 A15 2.10964 0.00006 0.00009 0.00022 0.00031 2.10994 A16 2.11311 -0.00001 0.00018 -0.00019 -0.00001 2.11309 A17 2.08614 -0.00001 0.00011 -0.00010 0.00001 2.08615 A18 2.08392 0.00002 -0.00029 0.00029 0.00000 2.08392 A19 1.98426 0.00007 -0.00059 0.00092 0.00032 1.98459 A20 1.91093 0.00004 -0.00062 0.00066 0.00005 1.91097 A21 1.90679 -0.00006 0.00089 -0.00077 0.00012 1.90691 A22 1.90290 -0.00009 0.00051 -0.00095 -0.00045 1.90244 A23 1.90031 0.00006 -0.00113 0.00143 0.00030 1.90061 A24 1.85415 -0.00002 0.00106 -0.00144 -0.00039 1.85377 A25 1.91264 -0.00010 0.00087 -0.00050 0.00031 1.91295 A26 1.93375 0.00009 -0.00079 0.00082 -0.00003 1.93371 A27 2.06325 -0.00002 0.00029 -0.00048 -0.00027 2.06298 A28 1.79013 0.00001 -0.00026 -0.00033 -0.00053 1.78961 A29 1.80535 0.00012 0.00244 0.00102 0.00344 1.80879 A30 1.93422 -0.00009 -0.00210 -0.00052 -0.00263 1.93158 A31 2.12515 0.00018 -0.00047 0.00166 0.00108 2.12622 A32 2.08977 -0.00007 0.00033 -0.00096 -0.00075 2.08902 A33 2.06746 -0.00011 0.00051 -0.00070 -0.00031 2.06715 D1 0.00271 -0.00000 -0.00068 0.00061 -0.00007 0.00264 D2 3.13771 0.00001 -0.00039 0.00052 0.00014 3.13784 D3 -3.13296 -0.00000 -0.00038 0.00025 -0.00013 -3.13308 D4 0.00204 0.00001 -0.00008 0.00017 0.00008 0.00212 D5 0.00101 -0.00000 0.00019 -0.00014 0.00006 0.00107 D6 -3.13393 0.00000 -0.00000 0.00002 0.00002 -3.13391 D7 3.13670 0.00000 -0.00011 0.00022 0.00011 3.13681 D8 0.00175 0.00000 -0.00031 0.00038 0.00007 0.00183 D9 -0.00239 0.00000 0.00065 -0.00063 0.00002 -0.00237 D10 3.13359 0.00000 0.00033 -0.00036 -0.00003 3.13356 D11 -3.13738 -0.00001 0.00035 -0.00054 -0.00019 -3.13757 D12 -0.00141 -0.00001 0.00003 -0.00027 -0.00024 -0.00164 D13 -0.00167 0.00000 -0.00011 0.00017 0.00006 -0.00162 D14 3.13382 -0.00000 -0.00025 0.00014 -0.00011 3.13371 D15 -3.13766 0.00000 0.00020 -0.00010 0.00010 -3.13756 D16 -0.00216 -0.00000 0.00006 -0.00013 -0.00007 -0.00223 D17 0.00528 -0.00000 -0.00037 0.00030 -0.00007 0.00521 D18 -3.10847 -0.00001 0.00011 -0.00031 -0.00019 -3.10866 D19 -3.13023 -0.00000 -0.00024 0.00033 0.00010 -3.13013 D20 0.03921 -0.00001 0.00025 -0.00028 -0.00002 0.03919 D21 -0.00495 0.00000 0.00033 -0.00032 0.00001 -0.00493 D22 3.13000 0.00000 0.00053 -0.00048 0.00005 3.13005 D23 3.10883 0.00001 -0.00015 0.00028 0.00012 3.10896 D24 -0.03940 0.00001 0.00005 0.00011 0.00016 -0.03924 D25 1.54213 0.00005 -0.00988 0.00221 -0.00767 1.53445 D26 -2.60820 0.00001 -0.01011 0.00211 -0.00800 -2.61620 D27 -0.58434 -0.00003 -0.00868 0.00031 -0.00837 -0.59271 D28 -1.57086 0.00005 -0.00937 0.00158 -0.00779 -1.57865 D29 0.56201 0.00000 -0.00961 0.00148 -0.00812 0.55389 D30 2.58586 -0.00004 -0.00817 -0.00032 -0.00849 2.57738 D31 0.99221 -0.00001 -0.00130 -0.00008 -0.00139 0.99082 D32 -0.97073 -0.00001 -0.00106 0.00016 -0.00091 -0.97164 D33 3.05327 0.00005 0.00269 0.00054 0.00324 3.05651 D34 -1.14509 -0.00005 -0.00048 -0.00086 -0.00134 -1.14642 D35 -3.10803 -0.00005 -0.00024 -0.00062 -0.00085 -3.10888 D36 0.91598 0.00002 0.00352 -0.00023 0.00329 0.91927 D37 3.12227 -0.00000 -0.00138 0.00059 -0.00079 3.12147 D38 1.15932 -0.00000 -0.00114 0.00083 -0.00031 1.15901 D39 -1.09986 0.00007 0.00261 0.00122 0.00383 -1.09602 D40 -0.21132 0.00002 0.00774 0.00120 0.00894 -0.20238 D41 2.97420 0.00005 0.00728 0.00114 0.00841 2.98262 D42 1.90557 -0.00003 0.01074 0.00105 0.01183 1.91740 D43 -1.19209 0.00000 0.01028 0.00099 0.01131 -1.18078 D44 -2.47028 0.00000 0.01096 0.00097 0.01188 -2.45840 D45 0.71524 0.00004 0.01050 0.00091 0.01136 0.72660 Item Value Threshold Converged? Maximum Force 0.000175 0.000450 YES RMS Force 0.000049 0.000300 YES Maximum Displacement 0.015852 0.001800 NO RMS Displacement 0.005267 0.001200 NO Predicted change in Energy=-1.428411D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.015016 0.064370 -0.007744 2 6 0 -0.008747 0.012229 1.382338 3 6 0 1.205229 -0.048042 2.059114 4 6 0 2.401113 -0.058794 1.348776 5 6 0 2.410787 -0.011730 -0.047288 6 6 0 1.184286 0.052986 -0.712524 7 1 0 1.168085 0.101272 -1.796643 8 6 0 3.709432 -0.066135 -0.817963 9 6 0 4.180891 -1.499146 -1.138177 10 1 0 3.390765 -2.033266 -1.699123 11 1 0 4.266240 -2.095588 -0.220407 12 1 0 3.602429 0.490823 -1.753042 13 1 0 3.342617 -0.098560 1.887099 14 1 0 1.221718 -0.081464 3.142384 15 1 0 -0.941473 0.024480 1.933553 16 1 0 -0.954995 0.119513 -0.544664 17 1 0 4.490119 0.444242 -0.246021 18 5 0 5.443104 -1.675389 -2.025996 19 1 0 5.925964 -0.760193 -2.623463 20 1 0 5.927105 -2.758467 -2.157177 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391073 0.000000 3 C 2.402818 1.391185 0.000000 4 C 2.773625 2.411140 1.390984 0.000000 5 C 2.427319 2.810436 2.427266 1.396891 0.000000 6 C 1.391104 2.411107 2.773558 2.396273 1.396794 7 H 2.145053 3.390986 3.858826 3.382253 2.148795 8 C 3.813791 4.321148 3.814307 2.531108 1.511085 9 C 4.618235 5.117647 4.602493 3.380408 2.556504 10 H 4.342832 5.023558 4.779334 3.763993 2.788463 11 H 4.799978 5.028637 4.331103 3.176407 2.795557 12 H 4.039039 4.806272 4.535359 3.371425 2.140599 13 H 3.858844 3.390974 2.144895 1.085266 2.148883 14 H 3.387342 2.149555 1.083911 2.146746 3.404814 15 H 2.151406 1.083497 2.151593 3.394375 3.893930 16 H 1.083921 2.149473 3.387374 3.857509 3.404864 17 H 4.527396 4.803955 4.043080 2.675886 2.137995 18 B 6.073810 6.647366 6.107042 4.822465 3.984719 19 H 6.543480 7.201658 6.687229 5.356792 4.421916 20 H 6.920785 7.445754 6.886191 5.657964 4.935654 6 7 8 9 10 6 C 0.000000 7 H 1.085314 0.000000 8 C 2.530152 2.728421 0.000000 9 C 3.401461 3.474466 1.542184 0.000000 10 H 3.192864 3.083191 2.178898 1.106456 0.000000 11 H 3.789062 4.112088 2.187644 1.097874 1.719576 12 H 2.668669 2.465701 1.093629 2.161633 2.533522 13 H 3.382219 4.282345 2.730012 3.437533 4.075094 14 H 3.857435 4.942698 4.676891 5.393490 5.652831 15 H 3.394317 4.286082 5.404625 6.164055 6.016556 16 H 2.146887 2.464803 4.676113 5.417531 4.985265 17 H 3.361434 3.682114 1.094109 2.160630 3.075407 18 B 4.780169 4.635182 2.656060 1.553211 2.108795 19 H 5.176530 4.905421 2.941863 2.407781 2.983681 20 H 5.699616 5.563843 3.736337 2.381913 2.677451 11 12 13 14 15 11 H 0.000000 12 H 3.078820 0.000000 13 H 3.046765 3.696687 0.000000 14 H 4.963283 5.473618 2.464600 0.000000 15 H 6.021171 5.869881 4.286109 2.480300 0.000000 16 H 5.680942 4.729499 4.942722 4.286350 2.480076 17 H 2.549806 1.749650 2.482256 4.737099 5.867617 18 B 2.195843 2.855707 4.712827 6.860966 7.702623 19 H 3.211331 2.778757 5.239905 7.472323 8.279118 20 H 2.636088 4.015635 5.487334 7.575775 8.465000 16 17 18 19 20 16 H 0.000000 17 H 5.462957 0.000000 18 B 6.808207 2.927341 0.000000 19 H 7.241746 3.027300 1.194866 0.000000 20 H 7.631924 3.996847 1.193534 2.051956 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 -2.049654 1.211562 -0.155502 2 6 0 -2.740148 0.014883 -0.317561 3 6 0 -2.072581 -1.190999 -0.128884 4 6 0 -0.725079 -1.196836 0.216137 5 6 0 -0.017143 -0.003517 0.377750 6 6 0 -0.702018 1.199176 0.189308 7 1 0 -0.174740 2.138719 0.320238 8 6 0 1.456679 -0.013016 0.711122 9 6 0 2.372502 -0.066517 -0.528530 10 1 0 2.145555 0.787143 -1.194866 11 1 0 2.126560 -0.931927 -1.157740 12 1 0 1.703720 0.875959 1.298250 13 1 0 -0.215980 -2.143159 0.368104 14 1 0 -2.602977 -2.129074 -0.245328 15 1 0 -3.790679 0.022074 -0.582699 16 1 0 -2.562133 2.156824 -0.292362 17 1 0 1.676314 -0.872671 1.351300 18 5 0 3.907183 0.035685 -0.312262 19 1 0 4.375363 0.354437 0.739836 20 1 0 4.647729 -0.165155 -1.226471 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3999659 0.8815069 0.7894765 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 388.9098324354 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= 2.22D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395866/Gau-68964.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999998 0.002138 -0.000005 -0.000437 Ang= 0.25 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) = -336.405216785 A.U. after 8 cycles NFock= 8 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 -0.000008931 0.000007517 -0.000010995 2 6 0.000001211 0.000013566 0.000009461 3 6 -0.000022339 0.000002347 0.000009210 4 6 0.000055754 0.000025705 -0.000102925 5 6 -0.000172310 0.000001576 0.000099910 6 6 0.000052871 -0.000018990 -0.000001120 7 1 -0.000012388 -0.000004300 0.000002422 8 6 0.000089308 0.000032991 0.000045812 9 6 -0.000049365 -0.000194698 -0.000169256 10 1 -0.000000575 0.000078437 0.000068865 11 1 0.000077369 -0.000005019 -0.000019686 12 1 0.000034684 0.000000023 -0.000004387 13 1 0.000008992 -0.000008481 0.000017792 14 1 -0.000003937 0.000002950 0.000003170 15 1 0.000005935 -0.000009046 0.000008027 16 1 0.000002163 -0.000000481 -0.000001564 17 1 -0.000054064 0.000019440 -0.000028949 18 5 -0.000118535 0.000131214 0.000116433 19 1 0.000085412 -0.000048570 -0.000019023 20 1 0.000028747 -0.000026181 -0.000023200 ------------------------------------------------------------------- Cartesian Forces: Max 0.000194698 RMS 0.000060400 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000126911 RMS 0.000032995 Search for a local minimum. Step number 7 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= -1.61D-06 DEPred=-1.43D-06 R= 1.13D+00 TightC=F SS= 1.41D+00 RLast= 3.38D-02 DXNew= 8.8947D-01 1.0151D-01 Trust test= 1.13D+00 RLast= 3.38D-02 DXMaxT set to 5.29D-01 ITU= 1 1 1 1 1 -1 0 Eigenvalues --- 0.00062 0.00227 0.00584 0.01510 0.02138 Eigenvalues --- 0.02162 0.02173 0.02189 0.02203 0.02207 Eigenvalues --- 0.02210 0.02217 0.02583 0.03663 0.03915 Eigenvalues --- 0.05055 0.05328 0.09659 0.10420 0.12358 Eigenvalues --- 0.13074 0.15842 0.15988 0.15999 0.16000 Eigenvalues --- 0.16001 0.16010 0.16133 0.20126 0.21992 Eigenvalues --- 0.22001 0.22010 0.23622 0.24892 0.25139 Eigenvalues --- 0.25151 0.27323 0.28827 0.31770 0.32621 Eigenvalues --- 0.34121 0.34444 0.34744 0.35370 0.35526 Eigenvalues --- 0.35526 0.35573 0.35650 0.42397 0.42676 Eigenvalues --- 0.46240 0.46717 0.47047 0.47207 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 3 2 1 RFO step: Lambda=-2.31366121D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.50351 -2.00000 1.01929 -0.34677 -0.13162 RFO-DIIS coefs: -0.03332 -0.01108 Iteration 1 RMS(Cart)= 0.00544829 RMS(Int)= 0.00002756 Iteration 2 RMS(Cart)= 0.00002872 RMS(Int)= 0.00001314 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001314 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62875 0.00001 -0.00003 -0.00001 -0.00005 2.62870 R2 2.62881 0.00001 0.00011 -0.00000 0.00011 2.62892 R3 2.04831 -0.00000 -0.00000 -0.00000 -0.00001 2.04831 R4 2.62896 -0.00001 -0.00004 0.00011 0.00007 2.62903 R5 2.04751 -0.00000 0.00001 -0.00002 -0.00000 2.04751 R6 2.62858 0.00002 0.00016 -0.00019 -0.00003 2.62854 R7 2.04830 0.00000 -0.00001 0.00002 0.00001 2.04831 R8 2.63974 -0.00007 0.00009 -0.00015 -0.00007 2.63968 R9 2.05086 0.00002 -0.00015 0.00020 0.00005 2.05091 R10 2.63956 -0.00003 0.00003 -0.00023 -0.00020 2.63935 R11 2.85554 0.00010 0.00022 0.00007 0.00029 2.85582 R12 2.05095 -0.00000 -0.00008 0.00006 -0.00002 2.05093 R13 2.91430 0.00007 -0.00038 0.00064 0.00027 2.91457 R14 2.06666 0.00000 0.00012 -0.00011 0.00001 2.06667 R15 2.06757 -0.00004 0.00016 -0.00028 -0.00012 2.06745 R16 2.09090 -0.00007 0.00007 -0.00084 -0.00077 2.09013 R17 2.07468 -0.00001 -0.00001 0.00036 0.00036 2.07504 R18 2.93514 -0.00005 -0.00014 0.00012 -0.00001 2.93513 R19 2.25797 0.00001 -0.00023 0.00025 0.00002 2.25799 R20 2.25545 0.00004 0.00015 0.00008 0.00023 2.25568 A1 2.09680 -0.00001 0.00004 -0.00006 -0.00002 2.09678 A2 2.09533 0.00001 -0.00009 0.00015 0.00006 2.09539 A3 2.09104 0.00000 0.00005 -0.00009 -0.00004 2.09100 A4 2.08482 -0.00000 -0.00005 0.00007 0.00002 2.08484 A5 2.09910 0.00001 0.00004 0.00005 0.00010 2.09920 A6 2.09925 -0.00001 0.00001 -0.00013 -0.00012 2.09913 A7 2.09686 -0.00000 0.00003 -0.00005 -0.00002 2.09684 A8 2.09532 -0.00000 -0.00011 0.00006 -0.00005 2.09527 A9 2.09100 0.00001 0.00008 -0.00001 0.00007 2.09106 A10 2.11305 -0.00001 0.00004 -0.00011 -0.00007 2.11298 A11 2.08613 -0.00001 -0.00005 -0.00005 -0.00010 2.08603 A12 2.08399 0.00001 0.00000 0.00017 0.00017 2.08416 A13 2.06174 0.00003 -0.00013 0.00029 0.00017 2.06191 A14 2.11116 -0.00006 -0.00005 -0.00044 -0.00049 2.11067 A15 2.10994 0.00003 0.00019 0.00015 0.00034 2.11028 A16 2.11309 -0.00001 0.00007 -0.00014 -0.00007 2.11302 A17 2.08615 -0.00001 -0.00001 -0.00004 -0.00005 2.08610 A18 2.08392 0.00002 -0.00006 0.00018 0.00012 2.08405 A19 1.98459 0.00003 -0.00002 0.00033 0.00031 1.98490 A20 1.91097 0.00002 -0.00011 0.00006 -0.00005 1.91092 A21 1.90691 -0.00004 0.00041 -0.00053 -0.00012 1.90679 A22 1.90244 -0.00005 -0.00034 -0.00016 -0.00050 1.90194 A23 1.90061 0.00005 -0.00023 0.00092 0.00069 1.90130 A24 1.85377 -0.00001 0.00032 -0.00069 -0.00038 1.85339 A25 1.91295 -0.00007 -0.00036 0.00063 0.00025 1.91320 A26 1.93371 0.00006 -0.00018 0.00012 -0.00008 1.93364 A27 2.06298 0.00000 0.00020 -0.00047 -0.00029 2.06270 A28 1.78961 0.00001 0.00065 -0.00089 -0.00023 1.78938 A29 1.80879 0.00008 0.00076 0.00412 0.00487 1.81366 A30 1.93158 -0.00008 -0.00088 -0.00320 -0.00408 1.92750 A31 2.12622 0.00013 0.00025 0.00168 0.00186 2.12808 A32 2.08902 -0.00004 0.00033 -0.00110 -0.00084 2.08818 A33 2.06715 -0.00009 -0.00035 -0.00050 -0.00093 2.06622 D1 0.00264 -0.00000 -0.00064 0.00063 -0.00001 0.00263 D2 3.13784 0.00000 0.00008 0.00009 0.00017 3.13801 D3 -3.13308 -0.00000 -0.00047 0.00036 -0.00012 -3.13320 D4 0.00212 0.00000 0.00024 -0.00019 0.00006 0.00218 D5 0.00107 -0.00000 0.00013 -0.00014 -0.00001 0.00106 D6 -3.13391 -0.00000 0.00009 -0.00021 -0.00012 -3.13403 D7 3.13681 0.00000 -0.00003 0.00013 0.00010 3.13690 D8 0.00183 0.00000 -0.00008 0.00007 -0.00001 0.00181 D9 -0.00237 0.00000 0.00061 -0.00064 -0.00002 -0.00239 D10 3.13356 0.00000 0.00038 -0.00040 -0.00002 3.13354 D11 -3.13757 -0.00000 -0.00010 -0.00009 -0.00020 -3.13777 D12 -0.00164 -0.00000 -0.00033 0.00014 -0.00019 -0.00184 D13 -0.00162 0.00000 -0.00008 0.00016 0.00008 -0.00154 D14 3.13371 0.00000 -0.00020 0.00034 0.00014 3.13385 D15 -3.13756 0.00000 0.00015 -0.00008 0.00007 -3.13749 D16 -0.00223 0.00000 0.00003 0.00010 0.00013 -0.00210 D17 0.00521 -0.00000 -0.00042 0.00033 -0.00009 0.00512 D18 -3.10866 -0.00001 -0.00072 0.00024 -0.00048 -3.10914 D19 -3.13013 -0.00000 -0.00030 0.00015 -0.00016 -3.13028 D20 0.03919 -0.00001 -0.00060 0.00006 -0.00055 0.03864 D21 -0.00493 0.00000 0.00039 -0.00033 0.00006 -0.00487 D22 3.13005 0.00000 0.00044 -0.00027 0.00017 3.13023 D23 3.10896 0.00001 0.00069 -0.00026 0.00044 3.10939 D24 -0.03924 0.00001 0.00074 -0.00019 0.00055 -0.03869 D25 1.53445 0.00004 0.00180 -0.00532 -0.00352 1.53093 D26 -2.61620 0.00002 0.00125 -0.00525 -0.00399 -2.62019 D27 -0.59271 -0.00001 0.00181 -0.00634 -0.00453 -0.59724 D28 -1.57865 0.00004 0.00149 -0.00541 -0.00392 -1.58257 D29 0.55389 0.00001 0.00095 -0.00534 -0.00439 0.54950 D30 2.57738 -0.00001 0.00150 -0.00643 -0.00493 2.57244 D31 0.99082 -0.00001 0.00050 -0.00062 -0.00013 0.99069 D32 -0.97164 -0.00001 0.00002 0.00003 0.00005 -0.97159 D33 3.05651 0.00004 0.00133 0.00504 0.00636 3.06287 D34 -1.14642 -0.00002 0.00090 -0.00080 0.00009 -1.14633 D35 -3.10888 -0.00003 0.00042 -0.00015 0.00027 -3.10861 D36 0.91927 0.00003 0.00172 0.00485 0.00658 0.92585 D37 3.12147 -0.00000 0.00084 -0.00040 0.00044 3.12191 D38 1.15901 -0.00001 0.00036 0.00026 0.00061 1.15962 D39 -1.09602 0.00004 0.00166 0.00526 0.00693 -1.08910 D40 -0.20238 0.00003 0.00194 0.01088 0.01281 -0.18957 D41 2.98262 0.00002 0.00140 0.00878 0.01018 2.99280 D42 1.91740 -0.00000 0.00214 0.01460 0.01676 1.93416 D43 -1.18078 -0.00002 0.00161 0.01251 0.01413 -1.16665 D44 -2.45840 0.00002 0.00292 0.01434 0.01726 -2.44115 D45 0.72660 0.00001 0.00239 0.01225 0.01462 0.74122 Item Value Threshold Converged? Maximum Force 0.000127 0.000450 YES RMS Force 0.000033 0.000300 YES Maximum Displacement 0.029994 0.001800 NO RMS Displacement 0.005447 0.001200 NO Predicted change in Energy=-1.076060D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.016716 0.066118 -0.006143 2 6 0 -0.008252 0.012739 1.383855 3 6 0 1.206777 -0.049229 2.058663 4 6 0 2.401488 -0.060458 1.346396 5 6 0 2.408858 -0.012102 -0.049603 6 6 0 1.181503 0.054285 -0.712871 7 1 0 1.163564 0.103431 -1.796912 8 6 0 3.706701 -0.066450 -0.821927 9 6 0 4.180054 -1.499475 -1.139963 10 1 0 3.390452 -2.036017 -1.698531 11 1 0 4.267473 -2.094026 -0.220938 12 1 0 3.597555 0.487988 -1.758261 13 1 0 3.343788 -0.101686 1.883269 14 1 0 1.224909 -0.083608 3.141883 15 1 0 -0.940027 0.025176 1.936667 16 1 0 -0.957478 0.122475 -0.541557 17 1 0 4.487083 0.447062 -0.252500 18 5 0 5.446435 -1.674957 -2.021967 19 1 0 5.940684 -0.758173 -2.607591 20 1 0 5.924802 -2.759952 -2.158938 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391049 0.000000 3 C 2.402845 1.391223 0.000000 4 C 2.773643 2.411143 1.390966 0.000000 5 C 2.427224 2.810310 2.427172 1.396856 0.000000 6 C 1.391162 2.411121 2.773581 2.396270 1.396686 7 H 2.145066 3.390968 3.858839 3.382263 2.148766 8 C 3.814042 4.321184 3.814147 2.530858 1.511236 9 C 4.620553 5.118434 4.601608 3.378764 2.557010 10 H 4.346486 5.024908 4.778312 3.761976 2.789036 11 H 4.802773 5.029478 4.329623 3.173930 2.796107 12 H 4.038669 4.806309 4.535783 3.371982 2.140701 13 H 3.858889 3.390971 2.144838 1.085293 2.148980 14 H 3.387347 2.149566 1.083917 2.146776 3.404766 15 H 2.151440 1.083495 2.151555 3.394331 3.893802 16 H 1.083918 2.149485 3.387422 3.857524 3.404754 17 H 4.526590 4.803576 4.043290 2.676519 2.137994 18 B 6.077903 6.648425 6.104853 4.819147 3.985245 19 H 6.552679 7.205262 6.684789 5.352264 4.424220 20 H 6.922632 7.445827 6.884471 5.655826 4.935771 6 7 8 9 10 6 C 0.000000 7 H 1.085303 0.000000 8 C 2.530435 2.728920 0.000000 9 C 3.404099 3.478520 1.542326 0.000000 10 H 3.196927 3.089651 2.178908 1.106050 0.000000 11 H 3.792156 4.116645 2.187856 1.098062 1.719247 12 H 2.668005 2.464486 1.093634 2.161389 2.533191 13 H 3.382270 4.282428 2.729658 3.434107 4.071008 14 H 3.857464 4.942717 4.676684 5.391824 5.650759 15 H 3.394376 4.286121 5.404658 6.164856 6.017992 16 H 2.146914 2.464772 4.676417 5.420613 4.990208 17 H 3.360518 3.680907 1.094046 2.161218 3.075595 18 B 4.784732 4.642876 2.655948 1.553205 2.112354 19 H 5.186508 4.921427 2.942407 2.408999 2.993820 20 H 5.701748 5.567711 3.736645 2.381440 2.675628 11 12 13 14 15 11 H 0.000000 12 H 3.078789 0.000000 13 H 3.041431 3.697682 0.000000 14 H 4.960599 5.474265 2.464565 0.000000 15 H 6.021988 5.869953 4.286026 2.480188 0.000000 16 H 5.684698 4.728879 4.942765 4.286376 2.480195 17 H 2.550755 1.749357 2.483900 4.737640 5.867195 18 B 2.193006 2.857661 4.706078 6.857041 7.703774 19 H 3.206283 2.786491 5.229022 7.466594 8.283002 20 H 2.635534 4.015686 5.483380 7.573012 8.465034 16 17 18 19 20 16 H 0.000000 17 H 5.461883 0.000000 18 B 6.814138 2.924779 0.000000 19 H 7.254563 3.018609 1.194877 0.000000 20 H 7.634795 3.998309 1.193654 2.051502 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 -2.052898 1.209149 -0.156632 2 6 0 -2.740532 0.010630 -0.317030 3 6 0 -2.069962 -1.193456 -0.127256 4 6 0 -0.722317 -1.195621 0.217176 5 6 0 -0.017332 -0.000377 0.377163 6 6 0 -0.705038 1.200405 0.187652 7 1 0 -0.179996 2.141383 0.317166 8 6 0 1.456662 -0.006550 0.710538 9 6 0 2.372967 -0.064735 -0.528723 10 1 0 2.145358 0.785055 -1.199095 11 1 0 2.128110 -0.933515 -1.154028 12 1 0 1.702704 0.885712 1.293090 13 1 0 -0.210902 -2.140609 0.369865 14 1 0 -2.598191 -2.132919 -0.242407 15 1 0 -3.791146 0.014856 -0.581894 16 1 0 -2.567648 2.153032 -0.294452 17 1 0 1.677029 -0.862342 1.355516 18 5 0 3.907857 0.031707 -0.311341 19 1 0 4.378772 0.336871 0.743573 20 1 0 4.647329 -0.162730 -1.227958 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4015305 0.8812603 0.7892825 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 388.8954063195 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= 2.22D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395866/Gau-68964.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999999 0.001012 -0.000003 -0.000357 Ang= 0.12 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) = -336.405218569 A.U. after 9 cycles NFock= 9 Conv=0.52D-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 0.000005515 -0.000002958 -0.000016590 2 6 0.000008730 0.000008246 0.000019636 3 6 -0.000028851 -0.000002270 0.000001540 4 6 0.000013837 0.000020707 -0.000024418 5 6 0.000002563 -0.000002483 0.000035148 6 6 -0.000015342 -0.000026564 -0.000002286 7 1 -0.000001256 0.000002313 0.000000499 8 6 0.000021535 0.000005261 -0.000000785 9 6 -0.000065137 -0.000013556 -0.000084794 10 1 0.000004740 0.000012449 0.000043650 11 1 0.000029447 -0.000007985 0.000011953 12 1 0.000004486 0.000015764 0.000002758 13 1 0.000000856 0.000001535 -0.000003112 14 1 -0.000000553 0.000000537 -0.000000792 15 1 -0.000001434 -0.000000404 -0.000000298 16 1 -0.000001622 0.000000562 0.000001934 17 1 0.000002533 -0.000017844 -0.000000111 18 5 -0.000020448 0.000018081 0.000002482 19 1 0.000032416 -0.000008068 0.000015503 20 1 0.000007985 -0.000003321 -0.000001917 ------------------------------------------------------------------- Cartesian Forces: Max 0.000084794 RMS 0.000019654 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000031683 RMS 0.000010900 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 8 DE= -1.78D-06 DEPred=-1.08D-06 R= 1.66D+00 TightC=F SS= 1.41D+00 RLast= 3.94D-02 DXNew= 8.8947D-01 1.1810D-01 Trust test= 1.66D+00 RLast= 3.94D-02 DXMaxT set to 5.29D-01 ITU= 1 1 1 1 1 1 -1 0 Eigenvalues --- 0.00054 0.00225 0.00371 0.01517 0.02134 Eigenvalues --- 0.02162 0.02173 0.02189 0.02204 0.02206 Eigenvalues --- 0.02211 0.02218 0.02296 0.03633 0.03918 Eigenvalues --- 0.05045 0.05398 0.09671 0.10454 0.12392 Eigenvalues --- 0.13152 0.15771 0.15989 0.15999 0.16000 Eigenvalues --- 0.16009 0.16018 0.16288 0.20104 0.21996 Eigenvalues --- 0.22001 0.22056 0.23662 0.25084 0.25147 Eigenvalues --- 0.25227 0.27458 0.29165 0.32089 0.32505 Eigenvalues --- 0.34184 0.34419 0.34891 0.35371 0.35526 Eigenvalues --- 0.35526 0.35574 0.35803 0.42396 0.42937 Eigenvalues --- 0.46202 0.46780 0.47081 0.47217 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 4 3 2 1 RFO step: Lambda=-1.66724980D-06. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. RFO-DIIS uses 5 points instead of 8 DidBck=F Rises=F RFO-DIIS coefs: 2.88700 -1.58335 -0.55707 0.35968 -0.10626 RFO-DIIS coefs: 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00687175 RMS(Int)= 0.00006130 Iteration 2 RMS(Cart)= 0.00006681 RMS(Int)= 0.00000069 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000069 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62870 0.00001 0.00001 -0.00001 -0.00001 2.62869 R2 2.62892 -0.00000 0.00013 -0.00006 0.00007 2.62898 R3 2.04831 0.00000 -0.00001 0.00001 -0.00000 2.04830 R4 2.62903 -0.00001 0.00002 0.00000 0.00002 2.62905 R5 2.04751 0.00000 -0.00001 0.00001 0.00000 2.04751 R6 2.62854 0.00002 0.00009 -0.00004 0.00005 2.62859 R7 2.04831 -0.00000 0.00002 -0.00002 0.00000 2.04831 R8 2.63968 -0.00002 -0.00026 0.00017 -0.00009 2.63958 R9 2.05091 -0.00000 0.00007 -0.00005 0.00003 2.05093 R10 2.63935 0.00002 -0.00029 0.00018 -0.00011 2.63924 R11 2.85582 0.00002 0.00076 -0.00049 0.00027 2.85609 R12 2.05093 -0.00000 -0.00004 0.00003 -0.00001 2.05091 R13 2.91457 -0.00000 0.00045 -0.00026 0.00018 2.91476 R14 2.06667 0.00001 0.00004 0.00002 0.00006 2.06673 R15 2.06745 -0.00001 -0.00025 0.00013 -0.00013 2.06732 R16 2.09013 -0.00003 -0.00108 0.00012 -0.00097 2.08917 R17 2.07504 0.00002 0.00034 0.00018 0.00052 2.07556 R18 2.93513 0.00001 -0.00033 0.00047 0.00014 2.93527 R19 2.25799 0.00000 0.00003 -0.00000 0.00002 2.25801 R20 2.25568 0.00001 0.00047 -0.00024 0.00023 2.25591 A1 2.09678 0.00000 -0.00003 0.00001 -0.00001 2.09677 A2 2.09539 -0.00000 0.00006 -0.00004 0.00002 2.09542 A3 2.09100 0.00000 -0.00004 0.00002 -0.00001 2.09099 A4 2.08484 -0.00000 0.00003 -0.00002 0.00001 2.08485 A5 2.09920 0.00000 0.00018 -0.00011 0.00007 2.09926 A6 2.09913 0.00000 -0.00020 0.00013 -0.00007 2.09906 A7 2.09684 0.00000 -0.00005 0.00004 -0.00001 2.09683 A8 2.09527 -0.00000 -0.00010 0.00005 -0.00004 2.09522 A9 2.09106 -0.00000 0.00015 -0.00010 0.00006 2.09112 A10 2.11298 0.00000 -0.00010 0.00005 -0.00004 2.11293 A11 2.08603 0.00000 -0.00019 0.00014 -0.00005 2.08598 A12 2.08416 -0.00000 0.00029 -0.00019 0.00009 2.08426 A13 2.06191 -0.00000 0.00028 -0.00018 0.00011 2.06201 A14 2.11067 0.00001 -0.00083 0.00047 -0.00036 2.11031 A15 2.11028 -0.00000 0.00057 -0.00031 0.00026 2.11054 A16 2.11302 0.00000 -0.00013 0.00009 -0.00004 2.11297 A17 2.08610 -0.00000 -0.00015 0.00008 -0.00008 2.08602 A18 2.08405 0.00000 0.00029 -0.00017 0.00012 2.08417 A19 1.98490 -0.00001 0.00083 -0.00066 0.00018 1.98508 A20 1.91092 0.00000 0.00025 -0.00033 -0.00009 1.91083 A21 1.90679 0.00000 -0.00034 0.00030 -0.00004 1.90675 A22 1.90194 -0.00000 -0.00139 0.00101 -0.00038 1.90156 A23 1.90130 0.00000 0.00128 -0.00070 0.00058 1.90187 A24 1.85339 -0.00000 -0.00074 0.00047 -0.00027 1.85312 A25 1.91320 -0.00002 -0.00019 0.00078 0.00059 1.91380 A26 1.93364 0.00001 -0.00004 -0.00028 -0.00032 1.93332 A27 2.06270 0.00000 -0.00043 0.00008 -0.00035 2.06235 A28 1.78938 -0.00000 0.00033 -0.00073 -0.00040 1.78898 A29 1.81366 0.00003 0.00664 -0.00051 0.00614 1.81979 A30 1.92750 -0.00003 -0.00567 0.00054 -0.00512 1.92238 A31 2.12808 0.00003 0.00303 -0.00092 0.00210 2.13019 A32 2.08818 -0.00001 -0.00099 0.00011 -0.00088 2.08730 A33 2.06622 -0.00002 -0.00192 0.00083 -0.00109 2.06513 D1 0.00263 -0.00000 -0.00024 0.00008 -0.00016 0.00247 D2 3.13801 -0.00000 0.00037 -0.00033 0.00004 3.13804 D3 -3.13320 -0.00000 -0.00036 0.00023 -0.00013 -3.13333 D4 0.00218 0.00000 0.00025 -0.00018 0.00006 0.00224 D5 0.00106 0.00000 -0.00000 0.00002 0.00002 0.00108 D6 -3.13403 0.00000 -0.00020 0.00023 0.00003 -3.13400 D7 3.13690 -0.00000 0.00012 -0.00013 -0.00001 3.13690 D8 0.00181 0.00000 -0.00008 0.00008 0.00001 0.00182 D9 -0.00239 0.00000 0.00021 -0.00009 0.00012 -0.00227 D10 3.13354 0.00000 0.00019 -0.00015 0.00004 3.13358 D11 -3.13777 -0.00000 -0.00039 0.00032 -0.00007 -3.13784 D12 -0.00184 -0.00000 -0.00042 0.00026 -0.00015 -0.00199 D13 -0.00154 -0.00000 0.00005 0.00001 0.00006 -0.00149 D14 3.13385 -0.00000 0.00031 -0.00027 0.00003 3.13388 D15 -3.13749 0.00000 0.00007 0.00006 0.00013 -3.13736 D16 -0.00210 -0.00000 0.00033 -0.00022 0.00011 -0.00198 D17 0.00512 -0.00000 -0.00028 0.00009 -0.00019 0.00492 D18 -3.10914 -0.00000 -0.00116 0.00076 -0.00040 -3.10955 D19 -3.13028 0.00000 -0.00054 0.00037 -0.00017 -3.13045 D20 0.03864 0.00000 -0.00142 0.00104 -0.00038 0.03826 D21 -0.00487 0.00000 0.00026 -0.00010 0.00015 -0.00472 D22 3.13023 -0.00000 0.00045 -0.00031 0.00014 3.13036 D23 3.10939 0.00000 0.00112 -0.00076 0.00035 3.10975 D24 -0.03869 -0.00000 0.00131 -0.00097 0.00034 -0.03836 D25 1.53093 0.00002 0.00299 -0.00037 0.00262 1.53355 D26 -2.62019 0.00002 0.00196 0.00023 0.00218 -2.61800 D27 -0.59724 0.00002 0.00101 0.00077 0.00178 -0.59546 D28 -1.58257 0.00002 0.00209 0.00032 0.00241 -1.58016 D29 0.54950 0.00002 0.00106 0.00091 0.00197 0.55147 D30 2.57244 0.00002 0.00011 0.00146 0.00157 2.57401 D31 0.99069 -0.00001 0.00005 -0.00018 -0.00014 0.99056 D32 -0.97159 -0.00001 -0.00023 0.00041 0.00019 -0.97141 D33 3.06287 0.00002 0.00847 -0.00018 0.00829 3.07116 D34 -1.14633 -0.00001 0.00018 -0.00004 0.00014 -1.14619 D35 -3.10861 -0.00001 -0.00009 0.00055 0.00046 -3.10815 D36 0.92585 0.00002 0.00860 -0.00004 0.00856 0.93441 D37 3.12191 -0.00001 0.00112 -0.00077 0.00035 3.12226 D38 1.15962 -0.00001 0.00085 -0.00017 0.00068 1.16030 D39 -1.08910 0.00002 0.00954 -0.00076 0.00878 -1.08032 D40 -0.18957 0.00002 0.01617 0.00047 0.01664 -0.17293 D41 2.99280 -0.00001 0.01273 -0.00005 0.01268 3.00548 D42 1.93416 0.00002 0.02089 0.00113 0.02201 1.95618 D43 -1.16665 -0.00000 0.01744 0.00061 0.01805 -1.14860 D44 -2.44115 0.00002 0.02221 0.00026 0.02248 -2.41867 D45 0.74122 0.00000 0.01877 -0.00026 0.01851 0.75973 Item Value Threshold Converged? Maximum Force 0.000032 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.042972 0.001800 NO RMS Displacement 0.006869 0.001200 NO Predicted change in Energy=-6.695620D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.017947 0.064807 -0.004558 2 6 0 -0.007677 0.013247 1.385494 3 6 0 1.208241 -0.047527 2.058824 4 6 0 2.402058 -0.059233 1.345017 5 6 0 2.407550 -0.012484 -0.050996 6 6 0 1.179407 0.052548 -0.712812 7 1 0 1.159987 0.100306 -1.796884 8 6 0 3.704811 -0.066864 -0.824573 9 6 0 4.177190 -1.499848 -1.144704 10 1 0 3.387524 -2.035671 -1.702859 11 1 0 4.264832 -2.095441 -0.226042 12 1 0 3.594989 0.488314 -1.760425 13 1 0 3.345047 -0.099551 1.880775 14 1 0 1.227724 -0.080524 3.142066 15 1 0 -0.938712 0.025980 1.939546 16 1 0 -0.959405 0.120100 -0.538856 17 1 0 4.485744 0.446241 -0.255665 18 5 0 5.449296 -1.674366 -2.018755 19 1 0 5.960744 -0.754737 -2.584851 20 1 0 5.918248 -2.762158 -2.166710 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391045 0.000000 3 C 2.402853 1.391231 0.000000 4 C 2.773655 2.411164 1.390991 0.000000 5 C 2.427173 2.810247 2.427120 1.396807 0.000000 6 C 1.391199 2.411141 2.773593 2.396254 1.396626 7 H 2.145046 3.390951 3.858843 3.382268 2.148781 8 C 3.814275 4.321271 3.814081 2.530681 1.511378 9 C 4.620309 5.119030 4.602878 3.380115 2.557357 10 H 4.346662 5.026268 4.780402 3.763907 2.789674 11 H 4.801867 5.029706 4.330971 3.175578 2.796220 12 H 4.039275 4.806423 4.535456 3.371448 2.140784 13 H 3.858915 3.390986 2.144842 1.085307 2.149005 14 H 3.387338 2.149547 1.083919 2.146834 3.404742 15 H 2.151477 1.083496 2.151520 3.394329 3.893740 16 H 1.083916 2.149494 3.387437 3.857534 3.404699 17 H 4.526785 4.803303 4.042610 2.675712 2.138038 18 B 6.080499 6.649474 6.104081 4.817601 3.985743 19 H 6.563103 7.209403 6.682077 5.347134 4.426799 20 H 6.921347 7.445643 6.885385 5.656997 4.935782 6 7 8 9 10 6 C 0.000000 7 H 1.085297 0.000000 8 C 2.530695 2.729371 0.000000 9 C 3.403405 3.476974 1.542423 0.000000 10 H 3.196346 3.087582 2.179049 1.105539 0.000000 11 H 3.790864 4.114476 2.187918 1.098340 1.718787 12 H 2.668786 2.465992 1.093665 2.161217 2.533151 13 H 3.382281 4.282477 2.729360 3.436105 4.073425 14 H 3.857477 4.942724 4.676577 5.393536 5.653373 15 H 3.394428 4.286137 5.404747 6.165485 6.019455 16 H 2.146938 2.464721 4.676698 5.419953 4.989794 17 H 3.360928 3.681805 1.093979 2.161680 3.075767 18 B 4.787449 4.647243 2.655816 1.553279 2.116894 19 H 5.197828 4.939561 2.942955 2.410452 3.006687 20 H 5.700263 5.565206 3.737009 2.381009 2.673482 11 12 13 14 15 11 H 0.000000 12 H 3.078767 0.000000 13 H 3.044382 3.696809 0.000000 14 H 4.962667 5.473750 2.464604 0.000000 15 H 6.022215 5.870093 4.286001 2.480089 0.000000 16 H 5.683232 4.729727 4.942789 4.286370 2.480275 17 H 2.551436 1.749148 2.482631 4.736745 5.866881 18 B 2.189539 2.860484 4.702578 6.855369 7.704932 19 H 3.199623 2.796721 5.216604 7.460136 8.287472 20 H 2.635239 4.015988 5.485706 7.574647 8.464807 16 17 18 19 20 16 H 0.000000 17 H 5.462253 0.000000 18 B 6.817746 2.921283 0.000000 19 H 7.269106 3.007172 1.194889 0.000000 20 H 7.632786 3.999748 1.193775 2.050948 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 -2.054344 1.208137 -0.155281 2 6 0 -2.740909 0.009106 -0.316403 3 6 0 -2.069082 -1.194517 -0.128081 4 6 0 -0.721264 -1.195688 0.215780 5 6 0 -0.017480 0.000085 0.376665 6 6 0 -0.706306 1.200364 0.188471 7 1 0 -0.182171 2.141759 0.318576 8 6 0 1.456684 -0.005439 0.709942 9 6 0 2.373241 -0.058241 -0.529495 10 1 0 2.145128 0.792891 -1.197142 11 1 0 2.129069 -0.925371 -1.157839 12 1 0 1.701684 0.885392 1.295177 13 1 0 -0.208885 -2.140358 0.367296 14 1 0 -2.596505 -2.134358 -0.243856 15 1 0 -3.791625 0.012488 -0.580880 16 1 0 -2.570024 2.151659 -0.292083 17 1 0 1.677931 -0.862652 1.352613 18 5 0 3.908535 0.028078 -0.310186 19 1 0 4.382899 0.305320 0.750888 20 1 0 4.646583 -0.150004 -1.231419 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4031596 0.8810076 0.7891198 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 388.8813950707 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= 2.21D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395866/Gau-68964.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000844 -0.000009 -0.000144 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) = -336.405220132 A.U. after 9 cycles NFock= 9 Conv=0.41D-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 0.000026431 -0.000002467 -0.000028587 2 6 0.000017027 -0.000006692 0.000029237 3 6 -0.000024362 0.000001262 -0.000007593 4 6 -0.000032771 0.000017419 0.000040011 5 6 0.000145783 -0.000009183 -0.000010349 6 6 -0.000075318 -0.000023495 -0.000003155 7 1 0.000007921 0.000006073 -0.000003186 8 6 -0.000051510 -0.000017857 -0.000030543 9 6 -0.000051649 0.000148523 -0.000026338 10 1 0.000003215 -0.000056640 0.000011653 11 1 -0.000012416 -0.000005972 0.000036474 12 1 -0.000014723 0.000022061 0.000010671 13 1 -0.000004219 0.000007320 -0.000015657 14 1 0.000004152 -0.000002553 -0.000001994 15 1 -0.000004704 0.000004948 -0.000007123 16 1 -0.000002675 0.000000557 0.000002644 17 1 0.000042133 -0.000039546 0.000020724 18 5 0.000090832 -0.000092209 -0.000074493 19 1 -0.000036597 0.000036730 0.000044760 20 1 -0.000026551 0.000011720 0.000012843 ------------------------------------------------------------------- Cartesian Forces: Max 0.000148523 RMS 0.000041104 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000081582 RMS 0.000021315 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 8 9 DE= -1.56D-06 DEPred=-6.70D-07 R= 2.33D+00 TightC=F SS= 1.41D+00 RLast= 4.92D-02 DXNew= 8.8947D-01 1.4749D-01 Trust test= 2.33D+00 RLast= 4.92D-02 DXMaxT set to 5.29D-01 ITU= 1 1 1 1 1 1 1 -1 0 Eigenvalues --- 0.00040 0.00161 0.00228 0.01521 0.02159 Eigenvalues --- 0.02162 0.02174 0.02189 0.02203 0.02207 Eigenvalues --- 0.02215 0.02218 0.02240 0.03612 0.03941 Eigenvalues --- 0.05056 0.05483 0.09684 0.10516 0.12836 Eigenvalues --- 0.13691 0.15983 0.15992 0.15999 0.16000 Eigenvalues --- 0.16010 0.16091 0.17914 0.20237 0.21997 Eigenvalues --- 0.22001 0.22157 0.23708 0.25102 0.25147 Eigenvalues --- 0.25755 0.27587 0.29809 0.32379 0.33210 Eigenvalues --- 0.34278 0.34438 0.35269 0.35376 0.35526 Eigenvalues --- 0.35527 0.35574 0.37515 0.42401 0.44129 Eigenvalues --- 0.46156 0.46930 0.47155 0.48054 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 5 4 3 2 1 RFO step: Lambda=-1.17392821D-06. 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 9 DidBck=F Rises=F RFO-DIIS coefs: 2.07483 -2.00000 0.92517 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00809552 RMS(Int)= 0.00007214 Iteration 2 RMS(Cart)= 0.00007751 RMS(Int)= 0.00000053 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000053 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62869 0.00001 0.00004 0.00005 0.00008 2.62878 R2 2.62898 -0.00003 -0.00003 -0.00005 -0.00008 2.62890 R3 2.04830 0.00000 0.00000 -0.00000 0.00000 2.04831 R4 2.62905 -0.00002 -0.00005 -0.00003 -0.00008 2.62897 R5 2.04751 0.00000 0.00001 -0.00001 -0.00000 2.04751 R6 2.62859 0.00001 0.00008 -0.00000 0.00008 2.62867 R7 2.04831 -0.00000 -0.00001 0.00001 0.00000 2.04831 R8 2.63958 0.00002 -0.00004 -0.00005 -0.00009 2.63949 R9 2.05093 -0.00001 -0.00002 0.00002 0.00001 2.05094 R10 2.63924 0.00005 0.00007 0.00001 0.00007 2.63931 R11 2.85609 -0.00005 0.00002 0.00002 0.00005 2.85614 R12 2.05091 0.00000 0.00001 0.00001 0.00002 2.05093 R13 2.91476 -0.00005 -0.00005 0.00005 -0.00000 2.91476 R14 2.06673 0.00000 0.00005 0.00000 0.00006 2.06678 R15 2.06732 0.00002 -0.00003 -0.00005 -0.00008 2.06724 R16 2.08917 0.00002 -0.00033 -0.00042 -0.00075 2.08842 R17 2.07556 0.00003 0.00023 0.00032 0.00056 2.07612 R18 2.93527 0.00004 0.00016 0.00006 0.00022 2.93549 R19 2.25801 -0.00001 0.00001 -0.00001 -0.00000 2.25801 R20 2.25591 -0.00002 0.00003 0.00004 0.00008 2.25598 A1 2.09677 0.00001 0.00001 0.00000 0.00001 2.09678 A2 2.09542 -0.00001 -0.00003 0.00002 -0.00002 2.09540 A3 2.09099 0.00000 0.00002 -0.00002 0.00001 2.09099 A4 2.08485 0.00000 -0.00001 0.00001 -0.00000 2.08485 A5 2.09926 -0.00001 -0.00002 0.00001 -0.00001 2.09925 A6 2.09906 0.00001 0.00003 -0.00002 0.00001 2.09907 A7 2.09683 0.00000 0.00001 -0.00003 -0.00002 2.09681 A8 2.09522 0.00000 -0.00000 0.00003 0.00002 2.09525 A9 2.09112 -0.00001 -0.00000 0.00000 -0.00000 2.09112 A10 2.11293 0.00001 0.00002 0.00001 0.00002 2.11296 A11 2.08598 0.00001 0.00004 -0.00001 0.00003 2.08601 A12 2.08426 -0.00002 -0.00006 0.00001 -0.00005 2.08420 A13 2.06201 -0.00003 -0.00004 0.00003 -0.00001 2.06201 A14 2.11031 0.00007 0.00007 0.00001 0.00007 2.11038 A15 2.11054 -0.00004 -0.00003 -0.00004 -0.00007 2.11047 A16 2.11297 0.00001 0.00002 -0.00003 -0.00001 2.11297 A17 2.08602 0.00000 -0.00004 -0.00001 -0.00004 2.08598 A18 2.08417 -0.00001 0.00001 0.00004 0.00005 2.08422 A19 1.98508 -0.00003 -0.00010 0.00012 0.00002 1.98510 A20 1.91083 -0.00001 -0.00005 0.00000 -0.00005 1.91079 A21 1.90675 0.00003 0.00007 0.00003 0.00010 1.90685 A22 1.90156 0.00003 0.00006 -0.00018 -0.00012 1.90144 A23 1.90187 -0.00003 -0.00002 0.00016 0.00014 1.90202 A24 1.85312 0.00001 0.00005 -0.00017 -0.00011 1.85301 A25 1.91380 0.00004 0.00040 0.00071 0.00111 1.91491 A26 1.93332 -0.00002 -0.00028 -0.00041 -0.00068 1.93264 A27 2.06235 0.00000 -0.00011 -0.00013 -0.00025 2.06210 A28 1.78898 -0.00001 -0.00022 -0.00043 -0.00065 1.78833 A29 1.81979 -0.00002 0.00209 0.00314 0.00523 1.82502 A30 1.92238 0.00001 -0.00173 -0.00263 -0.00436 1.91802 A31 2.13019 -0.00008 0.00054 0.00051 0.00105 2.13124 A32 2.08730 0.00002 -0.00017 -0.00042 -0.00060 2.08670 A33 2.06513 0.00007 -0.00032 -0.00003 -0.00035 2.06478 D1 0.00247 0.00000 -0.00016 0.00023 0.00006 0.00254 D2 3.13804 -0.00000 -0.00011 0.00016 0.00004 3.13809 D3 -3.13333 0.00000 -0.00003 0.00005 0.00002 -3.13331 D4 0.00224 -0.00000 0.00002 -0.00002 -0.00000 0.00224 D5 0.00108 0.00000 0.00003 -0.00005 -0.00002 0.00106 D6 -3.13400 0.00000 0.00015 -0.00011 0.00004 -3.13396 D7 3.13690 -0.00000 -0.00010 0.00012 0.00002 3.13692 D8 0.00182 0.00000 0.00002 0.00006 0.00008 0.00190 D9 -0.00227 -0.00000 0.00015 -0.00021 -0.00006 -0.00233 D10 3.13358 -0.00000 0.00006 -0.00006 0.00000 3.13359 D11 -3.13784 0.00000 0.00010 -0.00014 -0.00003 -3.13788 D12 -0.00199 0.00000 0.00001 0.00001 0.00002 -0.00197 D13 -0.00149 -0.00000 -0.00001 0.00002 0.00001 -0.00148 D14 3.13388 -0.00000 -0.00009 0.00014 0.00005 3.13393 D15 -3.13736 -0.00000 0.00008 -0.00013 -0.00005 -3.13741 D16 -0.00198 -0.00000 -0.00000 -0.00001 -0.00001 -0.00199 D17 0.00492 0.00000 -0.00012 0.00016 0.00004 0.00496 D18 -3.10955 0.00001 0.00001 0.00009 0.00011 -3.10944 D19 -3.13045 0.00000 -0.00004 0.00003 -0.00000 -3.13046 D20 0.03826 0.00001 0.00010 -0.00003 0.00007 0.03833 D21 -0.00472 -0.00000 0.00011 -0.00014 -0.00003 -0.00475 D22 3.13036 -0.00000 -0.00001 -0.00008 -0.00009 3.13027 D23 3.10975 -0.00000 -0.00002 -0.00008 -0.00010 3.10965 D24 -0.03836 -0.00001 -0.00014 -0.00002 -0.00016 -0.03852 D25 1.53355 -0.00000 0.00607 0.00305 0.00912 1.54267 D26 -2.61800 0.00001 0.00604 0.00291 0.00895 -2.60906 D27 -0.59546 0.00003 0.00611 0.00273 0.00884 -0.58662 D28 -1.58016 0.00000 0.00621 0.00298 0.00919 -1.57097 D29 0.55147 0.00002 0.00618 0.00284 0.00902 0.56049 D30 2.57401 0.00004 0.00625 0.00266 0.00891 2.58293 D31 0.99056 -0.00001 -0.00003 -0.00093 -0.00096 0.98959 D32 -0.97141 -0.00000 0.00016 -0.00059 -0.00043 -0.97184 D33 3.07116 -0.00000 0.00302 0.00376 0.00678 3.07794 D34 -1.14619 -0.00000 0.00006 -0.00089 -0.00083 -1.14702 D35 -3.10815 0.00001 0.00025 -0.00055 -0.00030 -3.10846 D36 0.93441 0.00001 0.00311 0.00380 0.00691 0.94132 D37 3.12226 -0.00001 -0.00003 -0.00068 -0.00071 3.12155 D38 1.16030 0.00000 0.00016 -0.00034 -0.00018 1.16012 D39 -1.08032 0.00000 0.00303 0.00400 0.00703 -1.07329 D40 -0.17293 -0.00001 0.00603 0.00943 0.01546 -0.15747 D41 3.00548 -0.00002 0.00421 0.00769 0.01190 3.01738 D42 1.95618 0.00003 0.00815 0.01274 0.02090 1.97707 D43 -1.14860 0.00002 0.00633 0.01101 0.01734 -1.13126 D44 -2.41867 0.00001 0.00819 0.01271 0.02090 -2.39777 D45 0.75973 0.00000 0.00637 0.01098 0.01735 0.77708 Item Value Threshold Converged? Maximum Force 0.000082 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.041915 0.001800 NO RMS Displacement 0.008095 0.001200 NO Predicted change in Energy=-3.174337D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.017943 0.060276 -0.003822 2 6 0 -0.007257 0.013318 1.386432 3 6 0 1.208895 -0.042874 2.059654 4 6 0 2.402590 -0.054684 1.345562 5 6 0 2.407678 -0.012590 -0.050554 6 6 0 1.179226 0.047931 -0.712306 7 1 0 1.159410 0.092117 -1.796531 8 6 0 3.704822 -0.067212 -0.824359 9 6 0 4.173137 -1.500076 -1.150930 10 1 0 3.382567 -2.032267 -1.710495 11 1 0 4.259285 -2.099491 -0.234263 12 1 0 3.596511 0.492354 -1.757806 13 1 0 3.345804 -0.091448 1.881185 14 1 0 1.228712 -0.072263 3.142994 15 1 0 -0.938194 0.026092 1.940648 16 1 0 -0.959637 0.111998 -0.538064 17 1 0 4.487181 0.441300 -0.253371 18 5 0 5.450133 -1.673940 -2.018162 19 1 0 5.978648 -0.750933 -2.562671 20 1 0 5.908085 -2.764466 -2.180110 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391088 0.000000 3 C 2.402854 1.391190 0.000000 4 C 2.773632 2.411152 1.391034 0.000000 5 C 2.427166 2.810251 2.427133 1.396759 0.000000 6 C 1.391156 2.411149 2.773605 2.396240 1.396665 7 H 2.144989 3.390954 3.858864 3.382276 2.148854 8 C 3.814252 4.321298 3.814155 2.530716 1.511404 9 C 4.616894 5.119009 4.606302 3.384740 2.557398 10 H 4.342228 5.026558 4.785035 3.769705 2.790145 11 H 4.797122 5.029313 4.335505 3.181886 2.795953 12 H 4.040721 4.806542 4.534334 3.369806 2.140795 13 H 3.858895 3.390984 2.144899 1.085309 2.148933 14 H 3.387354 2.149524 1.083920 2.146873 3.404742 15 H 2.151509 1.083495 2.151490 3.394332 3.893744 16 H 1.083917 2.149523 3.387425 3.857512 3.404702 17 H 4.528090 4.803341 4.041246 2.673594 2.138103 18 B 6.079879 6.649902 6.105494 4.819143 3.985987 19 H 6.569998 7.211834 6.679655 5.342962 4.428059 20 H 6.916156 7.444969 6.889488 5.662312 4.935654 6 7 8 9 10 6 C 0.000000 7 H 1.085306 0.000000 8 C 2.530702 2.729401 0.000000 9 C 3.398855 3.469067 1.542422 0.000000 10 H 3.190348 3.076173 2.179570 1.105143 0.000000 11 H 3.785064 4.105247 2.187647 1.098635 1.718259 12 H 2.670926 2.470050 1.093695 2.161151 2.534111 13 H 3.382260 4.282477 2.729368 3.444188 4.082682 14 H 3.857490 4.942745 4.676649 5.398710 5.660130 15 H 3.394423 4.286117 5.404773 6.165448 6.019690 16 H 2.146904 2.464648 4.676672 5.414771 4.982690 17 H 3.362726 3.684743 1.093936 2.161753 3.076023 18 B 4.786517 4.645254 2.655720 1.553396 2.120822 19 H 5.205429 4.952046 2.942700 2.411244 3.017889 20 H 5.694395 5.554918 3.737326 2.380743 2.671122 11 12 13 14 15 11 H 0.000000 12 H 3.078655 0.000000 13 H 3.056436 3.694041 0.000000 14 H 4.969898 5.472030 2.464673 0.000000 15 H 6.021804 5.870222 4.286023 2.480079 0.000000 16 H 5.676277 4.731904 4.942770 4.286375 2.480292 17 H 2.551063 1.749064 2.478486 4.734624 5.866925 18 B 2.186666 2.862958 4.705038 6.857353 7.705388 19 H 3.193165 2.805022 5.207172 7.455005 8.290136 20 H 2.635727 4.016042 5.495855 7.581552 8.464006 16 17 18 19 20 16 H 0.000000 17 H 5.464184 0.000000 18 B 6.816554 2.918219 0.000000 19 H 7.278975 2.996458 1.194889 0.000000 20 H 7.624694 4.001028 1.193815 2.050767 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 -2.052749 1.209435 -0.151271 2 6 0 -2.741004 0.011839 -0.316180 3 6 0 -2.070856 -1.193271 -0.131733 4 6 0 -0.722966 -1.197377 0.211996 5 6 0 -0.017521 -0.003144 0.376587 6 6 0 -0.704728 1.198713 0.192299 7 1 0 -0.179336 2.138998 0.325399 8 6 0 1.456723 -0.011667 0.709564 9 6 0 2.373156 -0.048833 -0.530531 10 1 0 2.144628 0.808921 -1.188843 11 1 0 2.129198 -0.909152 -1.168759 12 1 0 1.701183 0.872320 1.305362 13 1 0 -0.211834 -2.143212 0.360445 14 1 0 -2.599567 -2.132019 -0.250468 15 1 0 -3.791732 0.017532 -0.580569 16 1 0 -2.567147 2.154094 -0.285027 17 1 0 1.678712 -0.876216 1.341998 18 5 0 3.908878 0.026675 -0.309411 19 1 0 4.385573 0.269165 0.759102 20 1 0 4.645606 -0.127980 -1.235969 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4038547 0.8808846 0.7890917 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 388.8763630794 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= 2.21D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395866/Gau-68964.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999996 -0.002853 -0.000011 0.000198 Ang= -0.33 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) = -336.405221500 A.U. after 9 cycles NFock= 9 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 0.000026012 -0.000007498 -0.000024532 2 6 0.000014431 -0.000002839 0.000025022 3 6 -0.000021681 -0.000002513 -0.000007529 4 6 -0.000027373 0.000007216 0.000047718 5 6 0.000163087 -0.000006984 -0.000025260 6 6 -0.000077719 -0.000013936 -0.000005925 7 1 0.000009604 0.000004943 -0.000001372 8 6 -0.000067415 -0.000027386 -0.000035982 9 6 -0.000031114 0.000176772 0.000014088 10 1 -0.000000938 -0.000064036 -0.000006505 11 1 -0.000022017 -0.000007401 0.000037398 12 1 -0.000025417 0.000023836 0.000006762 13 1 -0.000008273 0.000006723 -0.000016833 14 1 0.000004369 -0.000001346 -0.000002726 15 1 -0.000005402 0.000005539 -0.000007502 16 1 -0.000002855 0.000002105 0.000003226 17 1 0.000047107 -0.000037379 0.000024344 18 5 0.000123854 -0.000118473 -0.000085830 19 1 -0.000058934 0.000048331 0.000045284 20 1 -0.000039326 0.000014325 0.000016154 ------------------------------------------------------------------- Cartesian Forces: Max 0.000176772 RMS 0.000047818 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000108569 RMS 0.000025196 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 Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 8 9 10 DE= -1.37D-06 DEPred=-3.17D-07 R= 4.31D+00 TightC=F SS= 1.41D+00 RLast= 5.04D-02 DXNew= 8.8947D-01 1.5117D-01 Trust test= 4.31D+00 RLast= 5.04D-02 DXMaxT set to 5.29D-01 ITU= 1 1 1 1 1 1 1 1 -1 0 Eigenvalues --- 0.00028 0.00090 0.00226 0.01520 0.02152 Eigenvalues --- 0.02162 0.02173 0.02189 0.02203 0.02207 Eigenvalues --- 0.02217 0.02220 0.02274 0.03621 0.03950 Eigenvalues --- 0.05038 0.05516 0.09684 0.10519 0.12844 Eigenvalues --- 0.13760 0.15986 0.15998 0.15999 0.16002 Eigenvalues --- 0.16010 0.16116 0.18400 0.20337 0.21998 Eigenvalues --- 0.22001 0.22169 0.23697 0.25076 0.25148 Eigenvalues --- 0.25639 0.27569 0.29707 0.32370 0.33412 Eigenvalues --- 0.34251 0.34440 0.35303 0.35372 0.35526 Eigenvalues --- 0.35527 0.35574 0.38335 0.42396 0.44468 Eigenvalues --- 0.46121 0.46952 0.47174 0.48296 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 6 5 4 3 2 1 RFO step: Lambda=-1.04986234D-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. 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: 2.16549 -1.40470 0.23921 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00796442 RMS(Int)= 0.00006363 Iteration 2 RMS(Cart)= 0.00006829 RMS(Int)= 0.00000213 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000213 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62878 0.00001 0.00010 0.00001 0.00010 2.62888 R2 2.62890 -0.00003 -0.00011 -0.00002 -0.00013 2.62877 R3 2.04831 0.00000 0.00000 0.00000 0.00000 2.04831 R4 2.62897 -0.00001 -0.00010 -0.00001 -0.00011 2.62886 R5 2.04751 0.00000 -0.00000 0.00000 0.00000 2.04751 R6 2.62867 0.00001 0.00008 0.00002 0.00010 2.62878 R7 2.04831 -0.00000 0.00000 -0.00000 -0.00000 2.04831 R8 2.63949 0.00003 -0.00008 0.00000 -0.00008 2.63941 R9 2.05094 -0.00002 -0.00000 -0.00002 -0.00002 2.05092 R10 2.63931 0.00005 0.00011 0.00006 0.00017 2.63949 R11 2.85614 -0.00007 -0.00001 -0.00010 -0.00011 2.85603 R12 2.05093 0.00000 0.00002 -0.00001 0.00002 2.05095 R13 2.91476 -0.00006 -0.00005 -0.00010 -0.00014 2.91461 R14 2.06678 0.00001 0.00005 0.00002 0.00007 2.06685 R15 2.06724 0.00003 -0.00006 0.00003 -0.00003 2.06721 R16 2.08842 0.00003 -0.00064 0.00007 -0.00057 2.08785 R17 2.07612 0.00003 0.00053 0.00004 0.00056 2.07668 R18 2.93549 0.00004 0.00022 0.00006 0.00028 2.93578 R19 2.25801 -0.00001 -0.00001 -0.00001 -0.00001 2.25800 R20 2.25598 -0.00003 0.00004 -0.00008 -0.00005 2.25594 A1 2.09678 0.00001 0.00001 0.00000 0.00002 2.09679 A2 2.09540 -0.00001 -0.00002 -0.00002 -0.00005 2.09535 A3 2.09099 0.00000 0.00001 0.00002 0.00003 2.09102 A4 2.08485 0.00000 -0.00000 -0.00001 -0.00002 2.08483 A5 2.09925 -0.00001 -0.00003 -0.00002 -0.00005 2.09921 A6 2.09907 0.00001 0.00003 0.00003 0.00006 2.09913 A7 2.09681 0.00000 -0.00002 0.00002 0.00000 2.09681 A8 2.09525 0.00000 0.00004 0.00000 0.00004 2.09528 A9 2.09112 -0.00001 -0.00002 -0.00002 -0.00004 2.09108 A10 2.11296 0.00001 0.00004 0.00001 0.00004 2.11300 A11 2.08601 0.00001 0.00004 0.00002 0.00006 2.08607 A12 2.08420 -0.00001 -0.00008 -0.00003 -0.00011 2.08410 A13 2.06201 -0.00003 -0.00003 -0.00004 -0.00007 2.06193 A14 2.11038 0.00007 0.00017 0.00012 0.00029 2.11067 A15 2.11047 -0.00004 -0.00014 -0.00008 -0.00022 2.11025 A16 2.11297 0.00001 0.00000 0.00002 0.00003 2.11300 A17 2.08598 0.00001 -0.00003 0.00002 -0.00001 2.08597 A18 2.08422 -0.00001 0.00003 -0.00005 -0.00002 2.08420 A19 1.98510 -0.00003 -0.00001 -0.00008 -0.00009 1.98501 A20 1.91079 -0.00002 -0.00003 -0.00006 -0.00010 1.91069 A21 1.90685 0.00004 0.00013 0.00007 0.00020 1.90705 A22 1.90144 0.00004 -0.00005 0.00021 0.00016 1.90160 A23 1.90202 -0.00004 0.00003 -0.00021 -0.00018 1.90183 A24 1.85301 0.00001 -0.00006 0.00009 0.00002 1.85303 A25 1.91491 0.00004 0.00115 0.00012 0.00126 1.91617 A26 1.93264 -0.00003 -0.00071 -0.00006 -0.00079 1.93185 A27 2.06210 0.00001 -0.00020 0.00008 -0.00013 2.06197 A28 1.78833 -0.00001 -0.00066 -0.00011 -0.00077 1.78756 A29 1.82502 -0.00003 0.00463 -0.00026 0.00437 1.82939 A30 1.91802 0.00002 -0.00386 0.00019 -0.00367 1.91435 A31 2.13124 -0.00011 0.00072 -0.00046 0.00026 2.13150 A32 2.08670 0.00002 -0.00048 0.00001 -0.00048 2.08623 A33 2.06478 0.00009 -0.00015 0.00044 0.00029 2.06507 D1 0.00254 -0.00000 0.00011 -0.00016 -0.00005 0.00248 D2 3.13809 -0.00000 0.00004 -0.00008 -0.00004 3.13804 D3 -3.13331 0.00000 0.00005 -0.00001 0.00005 -3.13327 D4 0.00224 -0.00000 -0.00002 0.00007 0.00005 0.00229 D5 0.00106 0.00000 -0.00003 0.00005 0.00002 0.00108 D6 -3.13396 0.00000 0.00004 0.00011 0.00015 -3.13380 D7 3.13692 -0.00000 0.00003 -0.00011 -0.00008 3.13684 D8 0.00190 -0.00000 0.00010 -0.00004 0.00006 0.00196 D9 -0.00233 0.00000 -0.00010 0.00015 0.00006 -0.00227 D10 3.13359 -0.00000 -0.00001 0.00004 0.00003 3.13361 D11 -3.13788 0.00000 -0.00002 0.00007 0.00005 -3.13783 D12 -0.00197 0.00000 0.00006 -0.00004 0.00002 -0.00195 D13 -0.00148 -0.00000 -0.00001 -0.00002 -0.00003 -0.00151 D14 3.13393 -0.00000 0.00005 -0.00011 -0.00007 3.13387 D15 -3.13741 -0.00000 -0.00009 0.00009 -0.00000 -3.13741 D16 -0.00199 -0.00000 -0.00004 0.00000 -0.00004 -0.00203 D17 0.00496 0.00000 0.00009 -0.00009 -0.00000 0.00496 D18 -3.10944 0.00001 0.00022 0.00004 0.00026 -3.10917 D19 -3.13046 0.00000 0.00004 -0.00000 0.00003 -3.13043 D20 0.03833 0.00001 0.00017 0.00013 0.00030 0.03863 D21 -0.00475 -0.00000 -0.00007 0.00008 0.00001 -0.00474 D22 3.13027 -0.00000 -0.00014 0.00001 -0.00012 3.13015 D23 3.10965 -0.00000 -0.00020 -0.00005 -0.00025 3.10940 D24 -0.03852 -0.00001 -0.00027 -0.00012 -0.00038 -0.03890 D25 1.54267 -0.00001 0.01000 -0.00023 0.00977 1.55244 D26 -2.60906 0.00001 0.00990 -0.00007 0.00983 -2.59922 D27 -0.58662 0.00003 0.00988 0.00004 0.00992 -0.57670 D28 -1.57097 -0.00001 0.01014 -0.00010 0.01004 -1.56093 D29 0.56049 0.00001 0.01004 0.00007 0.01011 0.57059 D30 2.58293 0.00003 0.01001 0.00018 0.01019 2.59312 D31 0.98959 -0.00001 -0.00109 -0.00004 -0.00113 0.98846 D32 -0.97184 0.00000 -0.00055 0.00006 -0.00049 -0.97233 D33 3.07794 -0.00001 0.00592 -0.00023 0.00568 3.08362 D34 -1.14702 0.00000 -0.00100 -0.00006 -0.00106 -1.14808 D35 -3.10846 0.00001 -0.00046 0.00005 -0.00041 -3.10887 D36 0.94132 0.00000 0.00600 -0.00025 0.00576 0.94708 D37 3.12155 -0.00001 -0.00091 -0.00016 -0.00107 3.12048 D38 1.16012 0.00000 -0.00037 -0.00005 -0.00043 1.15969 D39 -1.07329 -0.00001 0.00609 -0.00035 0.00575 -1.06754 D40 -0.15747 -0.00001 0.01403 0.00005 0.01409 -0.14338 D41 3.01738 -0.00001 0.01084 0.00027 0.01111 3.02849 D42 1.97707 0.00003 0.01909 0.00006 0.01915 1.99622 D43 -1.13126 0.00002 0.01589 0.00028 0.01617 -1.11509 D44 -2.39777 0.00000 0.01899 -0.00012 0.01886 -2.37890 D45 0.77708 0.00000 0.01579 0.00010 0.01589 0.79297 Item Value Threshold Converged? Maximum Force 0.000109 0.000450 YES RMS Force 0.000025 0.000300 YES Maximum Displacement 0.038427 0.001800 NO RMS Displacement 0.007964 0.001200 NO Predicted change in Energy=-5.066189D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.017528 0.055210 -0.003432 2 6 0 -0.006881 0.013215 1.387036 3 6 0 1.209279 -0.037986 2.060521 4 6 0 2.403107 -0.049721 1.346543 5 6 0 2.408288 -0.012548 -0.049671 6 6 0 1.179666 0.042962 -0.711738 7 1 0 1.159842 0.083396 -1.796118 8 6 0 3.705358 -0.067397 -0.823472 9 6 0 4.169180 -1.500073 -1.156848 10 1 0 3.377595 -2.028437 -1.718011 11 1 0 4.253505 -2.103513 -0.242296 12 1 0 3.598868 0.497137 -1.754176 13 1 0 3.346378 -0.082506 1.882306 14 1 0 1.229106 -0.063509 3.143957 15 1 0 -0.937927 0.025969 1.941071 16 1 0 -0.959301 0.103065 -0.537897 17 1 0 4.489338 0.435732 -0.249972 18 5 0 5.450281 -1.673702 -2.018321 19 1 0 5.993966 -0.747656 -2.542336 20 1 0 5.897531 -2.766497 -2.194115 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391142 0.000000 3 C 2.402840 1.391132 0.000000 4 C 2.773610 2.411150 1.391088 0.000000 5 C 2.427202 2.810309 2.427175 1.396718 0.000000 6 C 1.391086 2.411147 2.773598 2.396230 1.396755 7 H 2.144928 3.390964 3.858865 3.382270 2.148930 8 C 3.814102 4.321292 3.814274 2.530837 1.511346 9 C 4.612786 5.118679 4.609791 3.389617 2.557208 10 H 4.336845 5.026365 4.789655 3.775770 2.790471 11 H 4.791540 5.028534 4.340124 3.188486 2.795365 12 H 4.042119 4.806540 4.533035 3.367990 2.140700 13 H 3.858864 3.390988 2.144979 1.085300 2.148823 14 H 3.387365 2.149493 1.083918 2.146896 3.404750 15 H 2.151530 1.083496 2.151477 3.394363 3.893802 16 H 1.083919 2.149545 3.387390 3.857492 3.404759 17 H 4.529615 4.803572 4.039996 2.671495 2.138187 18 B 6.078309 6.650020 6.107259 4.821296 3.986068 19 H 6.574853 7.213118 6.677062 5.338986 4.428414 20 H 6.910068 7.444026 6.893939 5.668168 4.935351 6 7 8 9 10 6 C 0.000000 7 H 1.085315 0.000000 8 C 2.530570 2.729182 0.000000 9 C 3.393563 3.460080 1.542346 0.000000 10 H 3.183422 3.063392 2.180209 1.104843 0.000000 11 H 3.778388 4.094836 2.187235 1.098934 1.717728 12 H 2.673105 2.474225 1.093732 2.161228 2.535507 13 H 3.382224 4.282437 2.729528 3.452963 4.092664 14 H 3.857481 4.942744 4.676786 5.404135 5.667070 15 H 3.394390 4.286084 5.404767 6.165099 6.019402 16 H 2.146861 2.464604 4.676500 5.408739 4.974398 17 H 3.364732 3.687852 1.093922 2.161543 3.076238 18 B 4.784584 4.641620 2.655680 1.553546 2.124158 19 H 5.210917 4.961476 2.941934 2.411546 3.027426 20 H 5.687596 5.543103 3.737570 2.380536 2.668611 11 12 13 14 15 11 H 0.000000 12 H 3.078589 0.000000 13 H 3.069410 3.691034 0.000000 14 H 4.977480 5.470082 2.464744 0.000000 15 H 6.021026 5.870210 4.286081 2.480116 0.000000 16 H 5.668307 4.734082 4.942741 4.286364 2.480259 17 H 2.550184 1.749096 2.474174 4.732558 5.867178 18 B 2.184325 2.865317 4.708843 6.860040 7.705509 19 H 3.187121 2.811975 5.199000 7.450227 8.291597 20 H 2.636658 4.016056 5.507213 7.589160 8.462926 16 17 18 19 20 16 H 0.000000 17 H 5.466373 0.000000 18 B 6.814051 2.915507 0.000000 19 H 7.286249 2.986511 1.194883 0.000000 20 H 7.615352 4.002120 1.193791 2.050921 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 -2.050409 1.211225 -0.146949 2 6 0 -2.740978 0.015485 -0.316056 3 6 0 -2.073134 -1.191481 -0.135875 4 6 0 -0.725209 -1.199347 0.207873 5 6 0 -0.017480 -0.007104 0.376680 6 6 0 -0.702485 1.196748 0.196580 7 1 0 -0.175352 2.135577 0.333106 8 6 0 1.456758 -0.019213 0.709309 9 6 0 2.372876 -0.039617 -0.531314 10 1 0 2.143991 0.825289 -1.179563 11 1 0 2.128866 -0.892372 -1.180100 12 1 0 1.700727 0.857034 1.316696 13 1 0 -0.215827 -2.146622 0.353051 14 1 0 -2.603582 -2.128824 -0.257909 15 1 0 -3.791698 0.024164 -0.580397 16 1 0 -2.563063 2.157305 -0.277333 17 1 0 1.679528 -0.891882 1.330186 18 5 0 3.909030 0.026037 -0.308999 19 1 0 4.387148 0.234921 0.765951 20 1 0 4.644483 -0.104952 -1.240175 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4041061 0.8808552 0.7891326 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 388.8777319387 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= 2.20D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395866/Gau-68964.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999995 -0.003128 -0.000013 0.000272 Ang= -0.36 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) = -336.405222239 A.U. after 9 cycles NFock= 9 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 0.000015585 0.000000792 -0.000013869 2 6 0.000009160 -0.000008219 0.000013173 3 6 -0.000011613 0.000002795 -0.000002813 4 6 -0.000011246 0.000002549 0.000031058 5 6 0.000093308 -0.000009099 -0.000023315 6 6 -0.000044559 0.000000508 -0.000003780 7 1 0.000005610 0.000000332 -0.000000478 8 6 -0.000041562 -0.000020328 -0.000019647 9 6 -0.000011833 0.000112170 0.000021151 10 1 -0.000003189 -0.000038568 -0.000013497 11 1 -0.000011522 -0.000002523 0.000021166 12 1 -0.000020034 0.000012500 0.000001673 13 1 -0.000008049 0.000001477 -0.000009011 14 1 0.000002867 -0.000000861 -0.000001474 15 1 -0.000002684 0.000004046 -0.000004272 16 1 -0.000001360 0.000000928 0.000001647 17 1 0.000028004 -0.000016685 0.000016328 18 5 0.000083480 -0.000082425 -0.000051571 19 1 -0.000044072 0.000031593 0.000027730 20 1 -0.000026293 0.000009016 0.000009800 ------------------------------------------------------------------- Cartesian Forces: Max 0.000112170 RMS 0.000030120 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000075853 RMS 0.000015964 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 2 3 4 5 6 7 8 9 10 11 DE= -7.40D-07 DEPred=-5.07D-07 R= 1.46D+00 Trust test= 1.46D+00 RLast= 4.79D-02 DXMaxT set to 5.29D-01 ITU= 0 1 1 1 1 1 1 1 1 -1 0 Eigenvalues --- 0.00021 0.00089 0.00225 0.01517 0.02144 Eigenvalues --- 0.02162 0.02173 0.02189 0.02203 0.02207 Eigenvalues --- 0.02217 0.02219 0.02267 0.03625 0.03944 Eigenvalues --- 0.05010 0.05515 0.09665 0.10514 0.12661 Eigenvalues --- 0.13649 0.15961 0.15991 0.15999 0.16000 Eigenvalues --- 0.16006 0.16031 0.17159 0.20256 0.21999 Eigenvalues --- 0.22001 0.22147 0.23648 0.24968 0.25146 Eigenvalues --- 0.25265 0.27510 0.29300 0.32369 0.33209 Eigenvalues --- 0.34175 0.34431 0.35224 0.35369 0.35526 Eigenvalues --- 0.35527 0.35574 0.37172 0.42383 0.43607 Eigenvalues --- 0.46104 0.46945 0.47170 0.47377 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 7 6 5 4 3 2 RFO step: Lambda=-1.62776888D-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. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.36702 -0.47383 0.10681 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00198827 RMS(Int)= 0.00000381 Iteration 2 RMS(Cart)= 0.00000407 RMS(Int)= 0.00000007 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62888 0.00001 0.00003 0.00001 0.00004 2.62892 R2 2.62877 -0.00002 -0.00004 -0.00002 -0.00006 2.62871 R3 2.04831 0.00000 0.00000 0.00000 0.00000 2.04831 R4 2.62886 -0.00001 -0.00003 -0.00001 -0.00005 2.62881 R5 2.04751 0.00000 0.00000 -0.00000 -0.00000 2.04751 R6 2.62878 0.00000 0.00003 0.00000 0.00003 2.62881 R7 2.04831 -0.00000 -0.00000 -0.00000 -0.00000 2.04831 R8 2.63941 0.00002 -0.00002 0.00002 -0.00000 2.63941 R9 2.05092 -0.00001 -0.00001 -0.00001 -0.00002 2.05090 R10 2.63949 0.00003 0.00006 0.00003 0.00009 2.63957 R11 2.85603 -0.00005 -0.00005 -0.00006 -0.00010 2.85593 R12 2.05095 0.00000 0.00000 0.00000 0.00001 2.05095 R13 2.91461 -0.00004 -0.00005 -0.00006 -0.00011 2.91450 R14 2.06685 0.00001 0.00002 0.00000 0.00002 2.06688 R15 2.06721 0.00002 -0.00000 0.00003 0.00003 2.06724 R16 2.08785 0.00003 -0.00013 0.00005 -0.00007 2.08778 R17 2.07668 0.00002 0.00015 0.00002 0.00016 2.07685 R18 2.93578 0.00002 0.00008 0.00003 0.00011 2.93589 R19 2.25800 -0.00001 -0.00000 -0.00001 -0.00002 2.25798 R20 2.25594 -0.00002 -0.00003 -0.00005 -0.00007 2.25587 A1 2.09679 0.00000 0.00001 0.00000 0.00001 2.09680 A2 2.09535 -0.00000 -0.00002 -0.00001 -0.00002 2.09533 A3 2.09102 0.00000 0.00001 0.00001 0.00002 2.09104 A4 2.08483 0.00000 -0.00001 0.00000 -0.00000 2.08483 A5 2.09921 -0.00001 -0.00002 -0.00002 -0.00003 2.09917 A6 2.09913 0.00000 0.00002 0.00001 0.00004 2.09917 A7 2.09681 0.00000 0.00000 -0.00000 0.00000 2.09681 A8 2.09528 0.00000 0.00001 0.00001 0.00002 2.09531 A9 2.09108 -0.00000 -0.00001 -0.00001 -0.00003 2.09105 A10 2.11300 0.00000 0.00001 0.00001 0.00002 2.11302 A11 2.08607 0.00000 0.00002 -0.00000 0.00002 2.08609 A12 2.08410 -0.00001 -0.00003 -0.00001 -0.00004 2.08405 A13 2.06193 -0.00001 -0.00003 -0.00002 -0.00005 2.06188 A14 2.11067 0.00004 0.00010 0.00007 0.00017 2.11084 A15 2.11025 -0.00002 -0.00007 -0.00005 -0.00012 2.11013 A16 2.11300 0.00000 0.00001 0.00001 0.00002 2.11301 A17 2.08597 0.00000 0.00000 0.00002 0.00002 2.08599 A18 2.08420 -0.00001 -0.00001 -0.00002 -0.00004 2.08416 A19 1.98501 -0.00002 -0.00004 -0.00002 -0.00006 1.98495 A20 1.91069 -0.00001 -0.00003 -0.00004 -0.00007 1.91062 A21 1.90705 0.00002 0.00006 0.00004 0.00010 1.90715 A22 1.90160 0.00003 0.00007 0.00008 0.00015 1.90175 A23 1.90183 -0.00002 -0.00008 -0.00010 -0.00018 1.90165 A24 1.85303 0.00001 0.00002 0.00005 0.00007 1.85309 A25 1.91617 0.00002 0.00034 0.00012 0.00046 1.91663 A26 1.93185 -0.00002 -0.00022 -0.00008 -0.00030 1.93156 A27 2.06197 0.00001 -0.00002 0.00006 0.00003 2.06201 A28 1.78756 -0.00000 -0.00021 -0.00004 -0.00025 1.78731 A29 1.82939 -0.00002 0.00105 -0.00015 0.00090 1.83029 A30 1.91435 0.00001 -0.00088 0.00008 -0.00080 1.91355 A31 2.13150 -0.00008 -0.00002 -0.00031 -0.00033 2.13117 A32 2.08623 0.00001 -0.00011 0.00005 -0.00006 2.08616 A33 2.06507 0.00006 0.00014 0.00027 0.00041 2.06548 D1 0.00248 0.00000 -0.00003 0.00010 0.00008 0.00256 D2 3.13804 -0.00000 -0.00002 0.00001 -0.00001 3.13803 D3 -3.13327 0.00000 0.00001 0.00005 0.00006 -3.13321 D4 0.00229 -0.00000 0.00002 -0.00005 -0.00003 0.00226 D5 0.00108 -0.00000 0.00001 -0.00002 -0.00002 0.00106 D6 -3.13380 -0.00000 0.00005 -0.00006 -0.00001 -3.13382 D7 3.13684 -0.00000 -0.00003 0.00003 0.00000 3.13684 D8 0.00196 -0.00000 0.00001 -0.00001 0.00001 0.00197 D9 -0.00227 -0.00000 0.00003 -0.00009 -0.00007 -0.00234 D10 3.13361 -0.00000 0.00001 -0.00004 -0.00003 3.13359 D11 -3.13783 0.00000 0.00002 0.00000 0.00002 -3.13781 D12 -0.00195 0.00000 0.00001 0.00006 0.00006 -0.00188 D13 -0.00151 -0.00000 -0.00001 0.00001 -0.00001 -0.00152 D14 3.13387 0.00000 -0.00003 0.00005 0.00002 3.13389 D15 -3.13741 -0.00000 0.00001 -0.00005 -0.00005 -3.13745 D16 -0.00203 -0.00000 -0.00001 -0.00001 -0.00002 -0.00205 D17 0.00496 0.00000 -0.00001 0.00007 0.00007 0.00502 D18 -3.10917 0.00000 0.00009 0.00002 0.00011 -3.10907 D19 -3.13043 0.00000 0.00001 0.00003 0.00004 -3.13039 D20 0.03863 0.00000 0.00010 -0.00002 0.00008 0.03871 D21 -0.00474 -0.00000 0.00001 -0.00006 -0.00006 -0.00480 D22 3.13015 -0.00000 -0.00004 -0.00002 -0.00006 3.13009 D23 3.10940 -0.00000 -0.00008 -0.00001 -0.00009 3.10930 D24 -0.03890 -0.00000 -0.00012 0.00003 -0.00010 -0.03900 D25 1.55244 -0.00001 0.00261 -0.00008 0.00253 1.55497 D26 -2.59922 0.00000 0.00265 -0.00001 0.00264 -2.59658 D27 -0.57670 0.00001 0.00270 0.00004 0.00273 -0.57396 D28 -1.56093 -0.00001 0.00270 -0.00013 0.00258 -1.55836 D29 0.57059 0.00000 0.00275 -0.00006 0.00268 0.57327 D30 2.59312 0.00001 0.00279 -0.00001 0.00278 2.59589 D31 0.98846 -0.00000 -0.00031 -0.00016 -0.00048 0.98798 D32 -0.97233 0.00000 -0.00013 -0.00014 -0.00027 -0.97260 D33 3.08362 -0.00001 0.00136 -0.00022 0.00114 3.08476 D34 -1.14808 0.00001 -0.00030 -0.00016 -0.00046 -1.14854 D35 -3.10887 0.00001 -0.00012 -0.00013 -0.00025 -3.10912 D36 0.94708 0.00000 0.00138 -0.00022 0.00116 0.94824 D37 3.12048 -0.00000 -0.00032 -0.00021 -0.00052 3.11996 D38 1.15969 -0.00000 -0.00014 -0.00018 -0.00032 1.15938 D39 -1.06754 -0.00001 0.00136 -0.00026 0.00109 -1.06645 D40 -0.14338 -0.00001 0.00352 0.00000 0.00352 -0.13986 D41 3.02849 -0.00001 0.00281 0.00010 0.00290 3.03139 D42 1.99622 0.00001 0.00480 0.00008 0.00487 2.00110 D43 -1.11509 0.00002 0.00408 0.00017 0.00425 -1.11084 D44 -2.37890 -0.00000 0.00469 -0.00001 0.00468 -2.37422 D45 0.79297 0.00000 0.00398 0.00009 0.00406 0.79703 Item Value Threshold Converged? Maximum Force 0.000076 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.009139 0.001800 NO RMS Displacement 0.001988 0.001200 NO Predicted change in Energy=-8.059300D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.017306 0.053872 -0.003440 2 6 0 -0.006791 0.013101 1.387086 3 6 0 1.209308 -0.036717 2.060736 4 6 0 2.403235 -0.048378 1.346891 5 6 0 2.408579 -0.012514 -0.049355 6 6 0 1.179939 0.041693 -0.711595 7 1 0 1.160220 0.081155 -1.796017 8 6 0 3.705598 -0.067408 -0.823132 9 6 0 4.168232 -1.500008 -1.158216 10 1 0 3.376366 -2.027595 -1.719637 11 1 0 4.252189 -2.104343 -0.244117 12 1 0 3.599551 0.498482 -1.753077 13 1 0 3.346469 -0.080100 1.882763 14 1 0 1.229060 -0.061255 3.144195 15 1 0 -0.937923 0.025818 1.940976 16 1 0 -0.959061 0.100702 -0.538031 17 1 0 4.490069 0.434201 -0.248945 18 5 0 5.450142 -1.673733 -2.018573 19 1 0 5.997164 -0.746799 -2.537500 20 1 0 5.894612 -2.767034 -2.197980 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391164 0.000000 3 C 2.402834 1.391108 0.000000 4 C 2.773602 2.411145 1.391105 0.000000 5 C 2.427227 2.810343 2.427204 1.396717 0.000000 6 C 1.391052 2.411142 2.773596 2.396233 1.396802 7 H 2.144911 3.390972 3.858866 3.382267 2.148953 8 C 3.814003 4.321270 3.814328 2.530911 1.511292 9 C 4.611592 5.118484 4.610651 3.390871 2.557067 10 H 4.335303 5.026124 4.790716 3.777284 2.790521 11 H 4.790032 5.028251 4.341261 3.190130 2.795099 12 H 4.042346 4.806446 4.532645 3.367496 2.140607 13 H 3.858846 3.390978 2.144998 1.085290 2.148787 14 H 3.387372 2.149486 1.083917 2.146895 3.404762 15 H 2.151529 1.083496 2.151477 3.394375 3.893836 16 H 1.083920 2.149550 3.387373 3.857485 3.404793 17 H 4.530050 4.803715 4.039775 2.671039 2.138222 18 B 6.077695 6.649966 6.107803 4.822009 3.986048 19 H 6.575438 7.212995 6.676193 5.337847 4.428090 20 H 6.908277 7.443682 6.895170 5.669824 4.935220 6 7 8 9 10 6 C 0.000000 7 H 1.085318 0.000000 8 C 2.530474 2.729015 0.000000 9 C 3.392080 3.457600 1.542289 0.000000 10 H 3.181571 3.060060 2.180470 1.104804 0.000000 11 H 3.776603 4.092073 2.187036 1.099021 1.717590 12 H 2.673549 2.475144 1.093744 2.161301 2.536138 13 H 3.382215 4.282418 2.729652 3.455284 4.095230 14 H 3.857477 4.942743 4.676854 5.405505 5.668711 15 H 3.394367 4.286068 5.404745 6.164897 6.019110 16 H 2.146841 2.464602 4.676386 5.407036 4.972100 17 H 3.365274 3.688626 1.093936 2.161370 3.076314 18 B 4.783881 4.640323 2.655710 1.553605 2.124883 19 H 5.211651 4.962996 2.941412 2.411377 3.029508 20 H 5.685634 5.539695 3.737643 2.380515 2.667797 11 12 13 14 15 11 H 0.000000 12 H 3.078570 0.000000 13 H 3.072703 3.690276 0.000000 14 H 4.979376 5.469535 2.464750 0.000000 15 H 6.020755 5.870103 4.286097 2.480148 0.000000 16 H 5.666193 4.734502 4.942724 4.286361 2.480228 17 H 2.549670 1.749162 2.473157 4.732131 5.867336 18 B 2.183852 2.865955 4.710152 6.860889 7.705445 19 H 3.185509 2.813289 5.197056 7.448923 8.291509 20 H 2.637099 4.016073 5.510454 7.591275 8.462536 16 17 18 19 20 16 H 0.000000 17 H 5.466974 0.000000 18 B 6.813113 2.914912 0.000000 19 H 7.287331 2.983887 1.194874 0.000000 20 H 7.612632 4.002422 1.193753 2.051131 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 -2.049641 1.211789 -0.145790 2 6 0 -2.740920 0.016606 -0.316103 3 6 0 -2.073825 -1.190907 -0.136998 4 6 0 -0.725904 -1.199904 0.206807 5 6 0 -0.017432 -0.008263 0.376736 6 6 0 -0.701771 1.196190 0.197765 7 1 0 -0.174077 2.134572 0.335227 8 6 0 1.456763 -0.021344 0.709273 9 6 0 2.372747 -0.037426 -0.531441 10 1 0 2.143749 0.829205 -1.177276 11 1 0 2.128705 -0.888310 -1.182813 12 1 0 1.700556 0.852834 1.319726 13 1 0 -0.217084 -2.147601 0.351125 14 1 0 -2.604801 -2.127830 -0.259943 15 1 0 -3.791627 0.026200 -0.580462 16 1 0 -2.561750 2.158287 -0.275281 17 1 0 1.679787 -0.896189 1.327013 18 5 0 3.909035 0.026080 -0.309013 19 1 0 4.387118 0.226707 0.767513 20 1 0 4.644145 -0.098731 -1.241259 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4040292 0.8808734 0.7891637 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 388.8800974406 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= 2.20D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395866/Gau-68964.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000831 -0.000004 0.000085 Ang= -0.10 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) = -336.405222346 A.U. after 8 cycles NFock= 8 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 0.000005482 -0.000001775 -0.000004744 2 6 0.000003488 -0.000000096 0.000004673 3 6 -0.000004740 -0.000000644 -0.000000910 4 6 -0.000002107 -0.000001648 0.000012282 5 6 0.000035890 -0.000001067 -0.000011642 6 6 -0.000016572 0.000001849 -0.000001308 7 1 0.000002448 -0.000000149 0.000000179 8 6 -0.000014319 -0.000010717 -0.000009661 9 6 -0.000006742 0.000044899 0.000013666 10 1 -0.000001819 -0.000014151 -0.000005737 11 1 -0.000004324 -0.000002237 0.000007960 12 1 -0.000010477 0.000005371 -0.000000048 13 1 -0.000003838 0.000000540 -0.000003353 14 1 0.000001348 0.000000197 -0.000000790 15 1 -0.000001202 0.000002122 -0.000001712 16 1 -0.000000460 0.000000821 0.000000863 17 1 0.000010741 -0.000005551 0.000006666 18 5 0.000037353 -0.000034281 -0.000020987 19 1 -0.000018553 0.000012830 0.000010426 20 1 -0.000011597 0.000003687 0.000004175 ------------------------------------------------------------------- Cartesian Forces: Max 0.000044899 RMS 0.000012335 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000030933 RMS 0.000006495 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 2 3 4 5 6 7 8 9 10 11 12 DE= -1.07D-07 DEPred=-8.06D-08 R= 1.33D+00 Trust test= 1.33D+00 RLast= 1.23D-02 DXMaxT set to 5.29D-01 ITU= 0 0 1 1 1 1 1 1 1 1 -1 0 Eigenvalues --- 0.00019 0.00113 0.00224 0.01516 0.02140 Eigenvalues --- 0.02162 0.02174 0.02189 0.02203 0.02207 Eigenvalues --- 0.02215 0.02223 0.02249 0.03626 0.03921 Eigenvalues --- 0.04983 0.05403 0.09645 0.10217 0.11215 Eigenvalues --- 0.13034 0.14259 0.15986 0.15999 0.15999 Eigenvalues --- 0.16006 0.16011 0.16202 0.20020 0.21999 Eigenvalues --- 0.22001 0.22115 0.23602 0.24639 0.25122 Eigenvalues --- 0.25149 0.27391 0.28810 0.32229 0.32567 Eigenvalues --- 0.34056 0.34426 0.34827 0.35370 0.35526 Eigenvalues --- 0.35526 0.35574 0.35725 0.42372 0.42772 Eigenvalues --- 0.46071 0.46777 0.46955 0.47192 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 9 8 7 6 5 4 3 RFO step: Lambda=-3.14738528D-08. 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=T Rises=F RFO-DIIS coefs: 0.62136 0.48757 -0.10893 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00012013 RMS(Int)= 0.00000020 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000020 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62892 0.00000 -0.00000 0.00001 0.00000 2.62892 R2 2.62871 -0.00001 0.00001 -0.00003 -0.00002 2.62869 R3 2.04831 0.00000 -0.00000 0.00000 0.00000 2.04831 R4 2.62881 -0.00000 0.00001 -0.00001 -0.00001 2.62881 R5 2.04751 0.00000 0.00000 0.00000 0.00000 2.04751 R6 2.62881 0.00000 -0.00000 0.00000 0.00000 2.62881 R7 2.04831 -0.00000 0.00000 -0.00000 -0.00000 2.04830 R8 2.63941 0.00001 -0.00001 0.00002 0.00001 2.63943 R9 2.05090 -0.00001 0.00001 -0.00001 -0.00001 2.05089 R10 2.63957 0.00001 -0.00001 0.00004 0.00003 2.63960 R11 2.85593 -0.00002 0.00003 -0.00008 -0.00005 2.85587 R12 2.05095 -0.00000 -0.00000 0.00000 -0.00000 2.05095 R13 2.91450 -0.00002 0.00003 -0.00008 -0.00005 2.91445 R14 2.06688 0.00000 -0.00000 0.00001 0.00001 2.06688 R15 2.06724 0.00001 -0.00001 0.00004 0.00002 2.06726 R16 2.08778 0.00001 -0.00003 0.00006 0.00003 2.08781 R17 2.07685 0.00001 -0.00000 0.00003 0.00003 2.07687 R18 2.93589 0.00001 -0.00001 0.00006 0.00005 2.93593 R19 2.25798 -0.00000 0.00001 -0.00001 -0.00001 2.25798 R20 2.25587 -0.00001 0.00002 -0.00006 -0.00004 2.25583 A1 2.09680 0.00000 -0.00000 0.00000 0.00000 2.09681 A2 2.09533 -0.00000 0.00000 -0.00001 -0.00001 2.09532 A3 2.09104 0.00000 -0.00000 0.00001 0.00001 2.09105 A4 2.08483 0.00000 0.00000 -0.00000 -0.00000 2.08482 A5 2.09917 -0.00000 0.00001 -0.00002 -0.00001 2.09916 A6 2.09917 0.00000 -0.00001 0.00002 0.00002 2.09919 A7 2.09681 0.00000 -0.00000 0.00001 0.00000 2.09681 A8 2.09531 0.00000 -0.00001 0.00001 0.00001 2.09532 A9 2.09105 -0.00000 0.00001 -0.00002 -0.00001 2.09104 A10 2.11302 0.00000 -0.00000 0.00001 0.00001 2.11303 A11 2.08609 0.00000 -0.00000 0.00000 0.00000 2.08610 A12 2.08405 -0.00000 0.00000 -0.00002 -0.00001 2.08404 A13 2.06188 -0.00001 0.00001 -0.00003 -0.00002 2.06186 A14 2.11084 0.00001 -0.00003 0.00010 0.00006 2.11090 A15 2.11013 -0.00001 0.00002 -0.00006 -0.00004 2.11009 A16 2.11301 0.00000 -0.00000 0.00002 0.00001 2.11303 A17 2.08599 0.00000 -0.00001 0.00002 0.00001 2.08600 A18 2.08416 -0.00000 0.00001 -0.00004 -0.00002 2.08414 A19 1.98495 -0.00001 0.00001 -0.00005 -0.00004 1.98491 A20 1.91062 -0.00001 0.00002 -0.00006 -0.00005 1.91057 A21 1.90715 0.00001 -0.00002 0.00005 0.00004 1.90718 A22 1.90175 0.00001 -0.00004 0.00014 0.00010 1.90185 A23 1.90165 -0.00001 0.00005 -0.00014 -0.00009 1.90156 A24 1.85309 0.00000 -0.00002 0.00007 0.00005 1.85315 A25 1.91663 0.00001 -0.00004 0.00014 0.00010 1.91674 A26 1.93156 -0.00001 0.00003 -0.00009 -0.00006 1.93150 A27 2.06201 0.00000 -0.00003 0.00006 0.00003 2.06204 A28 1.78731 -0.00000 0.00001 -0.00008 -0.00006 1.78724 A29 1.83029 -0.00001 0.00014 -0.00017 -0.00004 1.83026 A30 1.91355 0.00000 -0.00010 0.00011 0.00001 1.91356 A31 2.13117 -0.00003 0.00015 -0.00038 -0.00022 2.13095 A32 2.08616 0.00001 -0.00003 0.00004 0.00002 2.08618 A33 2.06548 0.00003 -0.00012 0.00033 0.00021 2.06569 D1 0.00256 -0.00000 -0.00003 0.00001 -0.00002 0.00254 D2 3.13803 -0.00000 -0.00000 -0.00003 -0.00003 3.13800 D3 -3.13321 0.00000 -0.00002 0.00002 0.00000 -3.13320 D4 0.00226 -0.00000 0.00002 -0.00002 -0.00001 0.00226 D5 0.00106 0.00000 0.00001 -0.00000 0.00001 0.00107 D6 -3.13382 0.00000 0.00002 -0.00001 0.00001 -3.13381 D7 3.13684 -0.00000 -0.00001 -0.00001 -0.00001 3.13683 D8 0.00197 -0.00000 0.00000 -0.00002 -0.00001 0.00195 D9 -0.00234 0.00000 0.00003 -0.00001 0.00002 -0.00232 D10 3.13359 0.00000 0.00001 -0.00001 0.00001 3.13359 D11 -3.13781 0.00000 -0.00000 0.00003 0.00003 -3.13778 D12 -0.00188 0.00000 -0.00002 0.00004 0.00002 -0.00187 D13 -0.00152 -0.00000 -0.00000 -0.00000 -0.00000 -0.00152 D14 3.13389 -0.00000 -0.00002 -0.00000 -0.00002 3.13387 D15 -3.13745 0.00000 0.00002 -0.00001 0.00001 -3.13745 D16 -0.00205 0.00000 0.00000 -0.00001 -0.00001 -0.00206 D17 0.00502 -0.00000 -0.00003 0.00002 -0.00001 0.00502 D18 -3.10907 0.00000 -0.00001 0.00005 0.00004 -3.10903 D19 -3.13039 -0.00000 -0.00001 0.00002 0.00001 -3.13038 D20 0.03871 0.00000 0.00000 0.00005 0.00005 0.03876 D21 -0.00480 0.00000 0.00002 -0.00002 0.00001 -0.00479 D22 3.13009 0.00000 0.00001 -0.00001 0.00000 3.13009 D23 3.10930 -0.00000 0.00001 -0.00005 -0.00004 3.10927 D24 -0.03900 -0.00000 -0.00000 -0.00004 -0.00004 -0.03904 D25 1.55497 -0.00001 0.00010 -0.00028 -0.00018 1.55480 D26 -2.59658 -0.00000 0.00007 -0.00018 -0.00011 -2.59669 D27 -0.57396 0.00000 0.00004 -0.00010 -0.00005 -0.57402 D28 -1.55836 -0.00001 0.00012 -0.00025 -0.00013 -1.55849 D29 0.57327 0.00000 0.00009 -0.00015 -0.00006 0.57321 D30 2.59589 0.00000 0.00006 -0.00007 -0.00001 2.59589 D31 0.98798 -0.00000 0.00006 -0.00013 -0.00007 0.98791 D32 -0.97260 -0.00000 0.00005 -0.00007 -0.00002 -0.97262 D33 3.08476 -0.00000 0.00019 -0.00020 -0.00001 3.08475 D34 -1.14854 0.00000 0.00006 -0.00012 -0.00006 -1.14860 D35 -3.10912 0.00000 0.00005 -0.00006 -0.00001 -3.10913 D36 0.94824 0.00000 0.00019 -0.00018 0.00000 0.94824 D37 3.11996 -0.00000 0.00008 -0.00020 -0.00012 3.11984 D38 1.15938 -0.00000 0.00007 -0.00014 -0.00007 1.15931 D39 -1.06645 -0.00000 0.00021 -0.00027 -0.00006 -1.06651 D40 -0.13986 -0.00000 0.00020 0.00004 0.00024 -0.13962 D41 3.03139 -0.00000 0.00011 0.00016 0.00027 3.03166 D42 2.00110 0.00000 0.00024 0.00013 0.00037 2.00147 D43 -1.11084 0.00001 0.00015 0.00025 0.00040 -1.11044 D44 -2.37422 -0.00000 0.00028 0.00001 0.00029 -2.37393 D45 0.79703 0.00000 0.00019 0.00012 0.00031 0.79735 Item Value Threshold Converged? Maximum Force 0.000031 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000440 0.001800 YES RMS Displacement 0.000120 0.001200 YES Predicted change in Energy=-1.537287D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3912 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3911 -DE/DX = 0.0 ! ! R3 R(1,16) 1.0839 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3911 -DE/DX = 0.0 ! ! R5 R(2,15) 1.0835 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3911 -DE/DX = 0.0 ! ! R7 R(3,14) 1.0839 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3967 -DE/DX = 0.0 ! ! R9 R(4,13) 1.0853 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3968 -DE/DX = 0.0 ! ! R11 R(5,8) 1.5113 -DE/DX = 0.0 ! ! R12 R(6,7) 1.0853 -DE/DX = 0.0 ! ! R13 R(8,9) 1.5423 -DE/DX = 0.0 ! ! R14 R(8,12) 1.0937 -DE/DX = 0.0 ! ! R15 R(8,17) 1.0939 -DE/DX = 0.0 ! ! R16 R(9,10) 1.1048 -DE/DX = 0.0 ! ! R17 R(9,11) 1.099 -DE/DX = 0.0 ! ! R18 R(9,18) 1.5536 -DE/DX = 0.0 ! ! R19 R(18,19) 1.1949 -DE/DX = 0.0 ! ! R20 R(18,20) 1.1938 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.1379 -DE/DX = 0.0 ! ! A2 A(2,1,16) 120.0535 -DE/DX = 0.0 ! ! A3 A(6,1,16) 119.8077 -DE/DX = 0.0 ! ! A4 A(1,2,3) 119.4517 -DE/DX = 0.0 ! ! A5 A(1,2,15) 120.2738 -DE/DX = 0.0 ! ! A6 A(3,2,15) 120.2736 -DE/DX = 0.0 ! ! A7 A(2,3,4) 120.1383 -DE/DX = 0.0 ! ! A8 A(2,3,14) 120.0523 -DE/DX = 0.0 ! ! A9 A(4,3,14) 119.8086 -DE/DX = 0.0 ! ! A10 A(3,4,5) 121.0673 -DE/DX = 0.0 ! ! A11 A(3,4,13) 119.5242 -DE/DX = 0.0 ! ! A12 A(5,4,13) 119.4075 -DE/DX = 0.0 ! ! A13 A(4,5,6) 118.1371 -DE/DX = 0.0 ! ! A14 A(4,5,8) 120.9423 -DE/DX = 0.0 ! ! A15 A(6,5,8) 120.9014 -DE/DX = 0.0 ! ! A16 A(1,6,5) 121.0668 -DE/DX = 0.0 ! ! A17 A(1,6,7) 119.5184 -DE/DX = 0.0 ! ! A18 A(5,6,7) 119.4137 -DE/DX = 0.0 ! ! A19 A(5,8,9) 113.7292 -DE/DX = 0.0 ! ! A20 A(5,8,12) 109.4702 -DE/DX = 0.0 ! ! A21 A(5,8,17) 109.2714 -DE/DX = 0.0 ! ! A22 A(9,8,12) 108.9624 -DE/DX = 0.0 ! ! A23 A(9,8,17) 108.9567 -DE/DX = 0.0 ! ! A24 A(12,8,17) 106.1745 -DE/DX = 0.0 ! ! A25 A(8,9,10) 109.8149 -DE/DX = 0.0 ! ! A26 A(8,9,11) 110.67 -DE/DX = 0.0 ! ! A27 A(8,9,18) 118.1442 -DE/DX = 0.0 ! ! A28 A(10,9,11) 102.4051 -DE/DX = 0.0 ! ! A29 A(10,9,18) 104.868 -DE/DX = 0.0 ! ! A30 A(11,9,18) 109.6382 -DE/DX = 0.0 ! ! A31 A(9,18,19) 122.1071 -DE/DX = 0.0 ! ! A32 A(9,18,20) 119.5283 -DE/DX = 0.0 ! ! A33 A(19,18,20) 118.3435 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.1468 -DE/DX = 0.0 ! ! D2 D(6,1,2,15) 179.7959 -DE/DX = 0.0 ! ! D3 D(16,1,2,3) -179.5195 -DE/DX = 0.0 ! ! D4 D(16,1,2,15) 0.1296 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.0608 -DE/DX = 0.0 ! ! D6 D(2,1,6,7) -179.5544 -DE/DX = 0.0 ! ! D7 D(16,1,6,5) 179.7279 -DE/DX = 0.0 ! ! D8 D(16,1,6,7) 0.1127 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -0.1339 -DE/DX = 0.0 ! ! D10 D(1,2,3,14) 179.5413 -DE/DX = 0.0 ! ! D11 D(15,2,3,4) -179.783 -DE/DX = 0.0 ! ! D12 D(15,2,3,14) -0.1078 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -0.0869 -DE/DX = 0.0 ! ! D14 D(2,3,4,13) 179.5586 -DE/DX = 0.0 ! ! D15 D(14,3,4,5) -179.7629 -DE/DX = 0.0 ! ! D16 D(14,3,4,13) -0.1175 -DE/DX = 0.0 ! ! D17 D(3,4,5,6) 0.2879 -DE/DX = 0.0 ! ! D18 D(3,4,5,8) -178.1363 -DE/DX = 0.0 ! ! D19 D(13,4,5,6) -179.358 -DE/DX = 0.0 ! ! D20 D(13,4,5,8) 2.2178 -DE/DX = 0.0 ! ! D21 D(4,5,6,1) -0.2748 -DE/DX = 0.0 ! ! D22 D(4,5,6,7) 179.3408 -DE/DX = 0.0 ! ! D23 D(8,5,6,1) 178.15 -DE/DX = 0.0 ! ! D24 D(8,5,6,7) -2.2343 -DE/DX = 0.0 ! ! D25 D(4,5,8,9) 89.0933 -DE/DX = 0.0 ! ! D26 D(4,5,8,12) -148.7733 -DE/DX = 0.0 ! ! D27 D(4,5,8,17) -32.8858 -DE/DX = 0.0 ! ! D28 D(6,5,8,9) -89.2872 -DE/DX = 0.0 ! ! D29 D(6,5,8,12) 32.8462 -DE/DX = 0.0 ! ! D30 D(6,5,8,17) 148.7337 -DE/DX = 0.0 ! ! D31 D(5,8,9,10) 56.6072 -DE/DX = 0.0 ! ! D32 D(5,8,9,11) -55.7257 -DE/DX = 0.0 ! ! D33 D(5,8,9,18) 176.7437 -DE/DX = 0.0 ! ! D34 D(12,8,9,10) -65.8064 -DE/DX = 0.0 ! ! D35 D(12,8,9,11) -178.1393 -DE/DX = 0.0 ! ! D36 D(12,8,9,18) 54.3301 -DE/DX = 0.0 ! ! D37 D(17,8,9,10) 178.7604 -DE/DX = 0.0 ! ! D38 D(17,8,9,11) 66.4275 -DE/DX = 0.0 ! ! D39 D(17,8,9,18) -61.1031 -DE/DX = 0.0 ! ! D40 D(8,9,18,19) -8.0136 -DE/DX = 0.0 ! ! D41 D(8,9,18,20) 173.6858 -DE/DX = 0.0 ! ! D42 D(10,9,18,19) 114.6545 -DE/DX = 0.0 ! ! D43 D(10,9,18,20) -63.6462 -DE/DX = 0.0 ! ! D44 D(11,9,18,19) -136.0328 -DE/DX = 0.0 ! ! D45 D(11,9,18,20) 45.6665 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.017306 0.053872 -0.003440 2 6 0 -0.006791 0.013101 1.387086 3 6 0 1.209308 -0.036717 2.060736 4 6 0 2.403235 -0.048378 1.346891 5 6 0 2.408579 -0.012514 -0.049355 6 6 0 1.179939 0.041693 -0.711595 7 1 0 1.160220 0.081155 -1.796017 8 6 0 3.705598 -0.067408 -0.823132 9 6 0 4.168232 -1.500008 -1.158216 10 1 0 3.376366 -2.027595 -1.719637 11 1 0 4.252189 -2.104343 -0.244117 12 1 0 3.599551 0.498482 -1.753077 13 1 0 3.346469 -0.080100 1.882763 14 1 0 1.229060 -0.061255 3.144195 15 1 0 -0.937923 0.025818 1.940976 16 1 0 -0.959061 0.100702 -0.538031 17 1 0 4.490069 0.434201 -0.248945 18 5 0 5.450142 -1.673733 -2.018573 19 1 0 5.997164 -0.746799 -2.537500 20 1 0 5.894612 -2.767034 -2.197980 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391164 0.000000 3 C 2.402834 1.391108 0.000000 4 C 2.773602 2.411145 1.391105 0.000000 5 C 2.427227 2.810343 2.427204 1.396717 0.000000 6 C 1.391052 2.411142 2.773596 2.396233 1.396802 7 H 2.144911 3.390972 3.858866 3.382267 2.148953 8 C 3.814003 4.321270 3.814328 2.530911 1.511292 9 C 4.611592 5.118484 4.610651 3.390871 2.557067 10 H 4.335303 5.026124 4.790716 3.777284 2.790521 11 H 4.790032 5.028251 4.341261 3.190130 2.795099 12 H 4.042346 4.806446 4.532645 3.367496 2.140607 13 H 3.858846 3.390978 2.144998 1.085290 2.148787 14 H 3.387372 2.149486 1.083917 2.146895 3.404762 15 H 2.151529 1.083496 2.151477 3.394375 3.893836 16 H 1.083920 2.149550 3.387373 3.857485 3.404793 17 H 4.530050 4.803715 4.039775 2.671039 2.138222 18 B 6.077695 6.649966 6.107803 4.822009 3.986048 19 H 6.575438 7.212995 6.676193 5.337847 4.428090 20 H 6.908277 7.443682 6.895170 5.669824 4.935220 6 7 8 9 10 6 C 0.000000 7 H 1.085318 0.000000 8 C 2.530474 2.729015 0.000000 9 C 3.392080 3.457600 1.542289 0.000000 10 H 3.181571 3.060060 2.180470 1.104804 0.000000 11 H 3.776603 4.092073 2.187036 1.099021 1.717590 12 H 2.673549 2.475144 1.093744 2.161301 2.536138 13 H 3.382215 4.282418 2.729652 3.455284 4.095230 14 H 3.857477 4.942743 4.676854 5.405505 5.668711 15 H 3.394367 4.286068 5.404745 6.164897 6.019110 16 H 2.146841 2.464602 4.676386 5.407036 4.972100 17 H 3.365274 3.688626 1.093936 2.161370 3.076314 18 B 4.783881 4.640323 2.655710 1.553605 2.124883 19 H 5.211651 4.962996 2.941412 2.411377 3.029508 20 H 5.685634 5.539695 3.737643 2.380515 2.667797 11 12 13 14 15 11 H 0.000000 12 H 3.078570 0.000000 13 H 3.072703 3.690276 0.000000 14 H 4.979376 5.469535 2.464750 0.000000 15 H 6.020755 5.870103 4.286097 2.480148 0.000000 16 H 5.666193 4.734502 4.942724 4.286361 2.480228 17 H 2.549670 1.749162 2.473157 4.732131 5.867336 18 B 2.183852 2.865955 4.710152 6.860889 7.705445 19 H 3.185509 2.813289 5.197056 7.448923 8.291509 20 H 2.637099 4.016073 5.510454 7.591275 8.462536 16 17 18 19 20 16 H 0.000000 17 H 5.466974 0.000000 18 B 6.813113 2.914912 0.000000 19 H 7.287331 2.983887 1.194874 0.000000 20 H 7.612632 4.002422 1.193753 2.051131 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 -2.049641 1.211789 -0.145790 2 6 0 -2.740920 0.016606 -0.316103 3 6 0 -2.073825 -1.190907 -0.136998 4 6 0 -0.725904 -1.199904 0.206807 5 6 0 -0.017432 -0.008263 0.376736 6 6 0 -0.701771 1.196190 0.197765 7 1 0 -0.174077 2.134572 0.335227 8 6 0 1.456763 -0.021344 0.709273 9 6 0 2.372747 -0.037426 -0.531441 10 1 0 2.143749 0.829205 -1.177276 11 1 0 2.128705 -0.888310 -1.182813 12 1 0 1.700556 0.852834 1.319726 13 1 0 -0.217084 -2.147601 0.351125 14 1 0 -2.604801 -2.127830 -0.259943 15 1 0 -3.791627 0.026200 -0.580462 16 1 0 -2.561750 2.158287 -0.275281 17 1 0 1.679787 -0.896189 1.327013 18 5 0 3.909035 0.026080 -0.309013 19 1 0 4.387118 0.226707 0.767513 20 1 0 4.644145 -0.098731 -1.241259 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4040292 0.8808734 0.7891637 ********************************************************************** 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 -- -10.18103 -10.17534 -10.17452 -10.17445 -10.17238 Alpha occ. eigenvalues -- -10.17226 -10.17219 -10.15850 -6.74850 -0.86295 Alpha occ. eigenvalues -- -0.79192 -0.74922 -0.72952 -0.64441 -0.60988 Alpha occ. eigenvalues -- -0.58337 -0.51698 -0.49329 -0.47382 -0.45817 Alpha occ. eigenvalues -- -0.43079 -0.42233 -0.42101 -0.40473 -0.36881 Alpha occ. eigenvalues -- -0.36019 -0.35727 -0.34013 -0.32737 -0.32059 Alpha occ. eigenvalues -- -0.25774 -0.24853 Alpha virt. eigenvalues -- -0.06010 -0.01533 -0.01476 -0.00164 0.01337 Alpha virt. eigenvalues -- 0.01862 0.02287 0.03056 0.03997 0.04526 Alpha virt. eigenvalues -- 0.04889 0.05617 0.06323 0.07033 0.07298 Alpha virt. eigenvalues -- 0.07771 0.09220 0.09289 0.10744 0.10957 Alpha virt. eigenvalues -- 0.11592 0.11917 0.12995 0.13721 0.14078 Alpha virt. eigenvalues -- 0.14494 0.15212 0.15845 0.16411 0.17444 Alpha virt. eigenvalues -- 0.18039 0.18223 0.18331 0.18547 0.19809 Alpha virt. eigenvalues -- 0.20075 0.20245 0.20507 0.21493 0.22113 Alpha virt. eigenvalues -- 0.22309 0.23195 0.23503 0.23739 0.24082 Alpha virt. eigenvalues -- 0.24837 0.25355 0.25481 0.26802 0.27567 Alpha virt. eigenvalues -- 0.28459 0.28836 0.30106 0.32392 0.33353 Alpha virt. eigenvalues -- 0.34046 0.34297 0.35010 0.38666 0.39276 Alpha virt. eigenvalues -- 0.41345 0.42478 0.44193 0.44744 0.46597 Alpha virt. eigenvalues -- 0.47883 0.49540 0.50000 0.50736 0.51872 Alpha virt. eigenvalues -- 0.52076 0.52563 0.53928 0.54237 0.54623 Alpha virt. eigenvalues -- 0.55391 0.55760 0.55912 0.56410 0.58798 Alpha virt. eigenvalues -- 0.60992 0.61366 0.62969 0.63547 0.63950 Alpha virt. eigenvalues -- 0.64372 0.64642 0.65139 0.65406 0.67355 Alpha virt. eigenvalues -- 0.67735 0.69077 0.69815 0.71105 0.73204 Alpha virt. eigenvalues -- 0.73869 0.75183 0.76320 0.77148 0.78038 Alpha virt. eigenvalues -- 0.78732 0.79319 0.80111 0.81336 0.81413 Alpha virt. eigenvalues -- 0.83086 0.83518 0.83909 0.85022 0.86162 Alpha virt. eigenvalues -- 0.86782 0.87316 0.89891 0.91808 0.94379 Alpha virt. eigenvalues -- 0.95283 0.99398 1.00954 1.04851 1.07029 Alpha virt. eigenvalues -- 1.09968 1.10710 1.11774 1.14641 1.18703 Alpha virt. eigenvalues -- 1.19954 1.20993 1.23700 1.26321 1.27820 Alpha virt. eigenvalues -- 1.30236 1.32506 1.32785 1.33484 1.33819 Alpha virt. eigenvalues -- 1.36115 1.36430 1.37157 1.40061 1.42347 Alpha virt. eigenvalues -- 1.44949 1.48722 1.50955 1.52964 1.54786 Alpha virt. eigenvalues -- 1.57563 1.59399 1.59695 1.61391 1.63349 Alpha virt. eigenvalues -- 1.64919 1.68361 1.72133 1.73991 1.75270 Alpha virt. eigenvalues -- 1.76715 1.78581 1.81405 1.82150 1.86826 Alpha virt. eigenvalues -- 1.90701 1.92743 1.93378 1.96922 1.99102 Alpha virt. eigenvalues -- 2.00066 2.00335 2.08718 2.10396 2.12606 Alpha virt. eigenvalues -- 2.17031 2.18702 2.20803 2.22056 2.23306 Alpha virt. eigenvalues -- 2.25132 2.26094 2.33757 2.33960 2.34825 Alpha virt. eigenvalues -- 2.38271 2.39687 2.42034 2.48356 2.51225 Alpha virt. eigenvalues -- 2.59808 2.62606 2.65125 2.66869 2.66940 Alpha virt. eigenvalues -- 2.67302 2.73412 2.73937 2.74165 2.74915 Alpha virt. eigenvalues -- 2.77629 2.78262 2.80196 2.83438 2.84339 Alpha virt. eigenvalues -- 2.84629 2.88240 2.89532 2.94182 2.94972 Alpha virt. eigenvalues -- 2.97817 3.04022 3.05501 3.07703 3.09808 Alpha virt. eigenvalues -- 3.11607 3.13499 3.16714 3.17324 3.19623 Alpha virt. eigenvalues -- 3.25630 3.26718 3.27645 3.29576 3.30964 Alpha virt. eigenvalues -- 3.31222 3.31688 3.32617 3.37305 3.40333 Alpha virt. eigenvalues -- 3.41015 3.42631 3.46209 3.49377 3.50939 Alpha virt. eigenvalues -- 3.54415 3.54679 3.55586 3.57508 3.57864 Alpha virt. eigenvalues -- 3.59159 3.61037 3.63159 3.65817 3.66623 Alpha virt. eigenvalues -- 3.67271 3.71837 3.72570 3.73407 3.75786 Alpha virt. eigenvalues -- 3.76404 3.79478 3.81970 3.87175 3.89353 Alpha virt. eigenvalues -- 3.90194 3.94059 3.94633 3.96661 3.97772 Alpha virt. eigenvalues -- 4.07050 4.11112 4.17477 4.20460 4.24855 Alpha virt. eigenvalues -- 4.30503 4.43703 4.53985 4.58657 4.67541 Alpha virt. eigenvalues -- 4.83160 4.88903 5.30108 14.65791 23.65665 Alpha virt. eigenvalues -- 23.89289 24.00586 24.00659 24.06146 24.09602 Alpha virt. eigenvalues -- 24.11536 24.19364 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.507954 0.264672 0.423390 -0.457827 0.501950 -0.040353 2 C 0.264672 5.059618 0.262155 0.198878 -0.400533 0.200596 3 C 0.423390 0.262155 5.572585 -0.115969 0.549098 -0.454539 4 C -0.457827 0.198878 -0.115969 5.881485 -0.166925 0.153377 5 C 0.501950 -0.400533 0.549098 -0.166925 6.098223 -0.174818 6 C -0.040353 0.200596 -0.454539 0.153377 -0.174818 5.825916 7 H -0.074397 0.027708 -0.014115 0.045405 -0.057071 0.398078 8 C -0.306394 0.094588 -0.336231 0.321573 -0.986238 0.328308 9 C 0.048485 -0.007922 0.046253 -0.000501 0.324580 -0.042924 10 H -0.002876 0.002501 -0.007076 0.011463 -0.064362 0.012651 11 H -0.004270 0.001814 -0.002586 -0.002435 -0.052033 0.020781 12 H -0.001202 0.001990 -0.007084 0.023003 -0.130191 0.000533 13 H -0.013989 0.028217 -0.073899 0.404693 -0.063873 0.042533 14 H 0.025943 -0.067470 0.424194 -0.061901 0.022936 -0.011390 15 H -0.082073 0.436124 -0.081580 0.034507 -0.006894 0.035003 16 H 0.425098 -0.068052 0.026030 -0.011177 0.024034 -0.063369 17 H -0.006141 0.001700 -0.001561 -0.003166 -0.123320 0.023402 18 B -0.003957 0.000627 -0.003644 -0.001736 -0.002864 0.009267 19 H -0.000046 0.000055 -0.000073 -0.000339 -0.022111 0.004126 20 H -0.000190 0.000032 -0.000130 0.000798 0.000224 -0.001343 7 8 9 10 11 12 1 C -0.074397 -0.306394 0.048485 -0.002876 -0.004270 -0.001202 2 C 0.027708 0.094588 -0.007922 0.002501 0.001814 0.001990 3 C -0.014115 -0.336231 0.046253 -0.007076 -0.002586 -0.007084 4 C 0.045405 0.321573 -0.000501 0.011463 -0.002435 0.023003 5 C -0.057071 -0.986238 0.324580 -0.064362 -0.052033 -0.130191 6 C 0.398078 0.328308 -0.042924 0.012651 0.020781 0.000533 7 H 0.594635 0.010541 -0.005593 0.000598 0.000186 0.003347 8 C 0.010541 6.371267 -0.229062 0.000901 0.002697 0.490965 9 C -0.005593 -0.229062 5.534820 0.371304 0.369996 -0.052229 10 H 0.000598 0.000901 0.371304 0.557123 -0.015391 -0.004400 11 H 0.000186 0.002697 0.369996 -0.015391 0.560841 0.007731 12 H 0.003347 0.490965 -0.052229 -0.004400 0.007731 0.585531 13 H -0.000460 0.012037 -0.005244 0.000211 0.000466 0.000040 14 H 0.000112 0.001548 0.000145 0.000000 0.000025 0.000025 15 H -0.000458 0.001243 -0.000382 -0.000000 -0.000000 -0.000004 16 H -0.006422 0.001338 0.000139 0.000031 -0.000001 -0.000038 17 H 0.000043 0.487425 -0.050708 0.007763 -0.004192 -0.033146 18 B 0.000331 0.017964 0.240322 -0.015933 -0.020327 0.002089 19 H 0.000002 0.041562 -0.100268 0.004828 0.004379 0.001311 20 H 0.000009 0.012375 -0.069354 -0.001531 -0.003287 -0.000025 13 14 15 16 17 18 1 C -0.013989 0.025943 -0.082073 0.425098 -0.006141 -0.003957 2 C 0.028217 -0.067470 0.436124 -0.068052 0.001700 0.000627 3 C -0.073899 0.424194 -0.081580 0.026030 -0.001561 -0.003644 4 C 0.404693 -0.061901 0.034507 -0.011177 -0.003166 -0.001736 5 C -0.063873 0.022936 -0.006894 0.024034 -0.123320 -0.002864 6 C 0.042533 -0.011390 0.035003 -0.063369 0.023402 0.009267 7 H -0.000460 0.000112 -0.000458 -0.006422 0.000043 0.000331 8 C 0.012037 0.001548 0.001243 0.001338 0.487425 0.017964 9 C -0.005244 0.000145 -0.000382 0.000139 -0.050708 0.240322 10 H 0.000211 0.000000 -0.000000 0.000031 0.007763 -0.015933 11 H 0.000466 0.000025 -0.000000 -0.000001 -0.004192 -0.020327 12 H 0.000040 0.000025 -0.000004 -0.000038 -0.033146 0.002089 13 H 0.594606 -0.006423 -0.000457 0.000111 0.003476 0.000419 14 H -0.006423 0.595963 -0.005679 -0.000437 -0.000037 0.000036 15 H -0.000457 -0.005679 0.595313 -0.005672 -0.000004 -0.000010 16 H 0.000111 -0.000437 -0.005672 0.595968 0.000026 0.000033 17 H 0.003476 -0.000037 -0.000004 0.000026 0.588249 -0.000682 18 B 0.000419 0.000036 -0.000010 0.000033 -0.000682 3.772558 19 H 0.000005 -0.000000 0.000000 -0.000000 0.000811 0.458734 20 H 0.000009 0.000000 -0.000000 0.000000 0.000028 0.452032 19 20 1 C -0.000046 -0.000190 2 C 0.000055 0.000032 3 C -0.000073 -0.000130 4 C -0.000339 0.000798 5 C -0.022111 0.000224 6 C 0.004126 -0.001343 7 H 0.000002 0.000009 8 C 0.041562 0.012375 9 C -0.100268 -0.069354 10 H 0.004828 -0.001531 11 H 0.004379 -0.003287 12 H 0.001311 -0.000025 13 H 0.000005 0.000009 14 H -0.000000 0.000000 15 H 0.000000 -0.000000 16 H -0.000000 0.000000 17 H 0.000811 0.000028 18 B 0.458734 0.452032 19 H 0.655203 -0.021404 20 H -0.021404 0.654744 Mulliken charges: 1 1 C -0.203777 2 C -0.037295 3 C -0.205219 4 C -0.253206 5 C 0.730189 6 C -0.265837 7 H 0.077520 8 C -0.338406 9 C -0.371856 10 H 0.142198 11 H 0.135605 12 H 0.111754 13 H 0.077523 14 H 0.082410 15 H 0.081021 16 H 0.082359 17 H 0.110037 18 B 0.094741 19 H -0.026774 20 H -0.022988 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.121418 2 C 0.043726 3 C -0.122808 4 C -0.175683 5 C 0.730189 6 C -0.188316 8 C -0.116615 9 C -0.094053 18 B 0.044979 Electronic spatial extent (au): = 1486.8226 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2301 Y= -0.0136 Z= -0.1571 Tot= 0.2789 Quadrupole moment (field-independent basis, Debye-Ang): XX= -58.2796 YY= -51.1886 ZZ= -60.0139 XY= -0.1397 XZ= 1.5051 YZ= -0.3770 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.7856 YY= 5.3055 ZZ= -3.5199 XY= -0.1397 XZ= 1.5051 YZ= -0.3770 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -61.9274 YYY= -0.1404 ZZZ= 1.9585 XYY= -5.6981 XXY= -1.1107 XXZ= -3.8186 XZZ= -3.0246 YZZ= 0.0466 YYZ= 0.2575 XYZ= -1.2403 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1918.7905 YYYY= -313.8100 ZZZZ= -161.8386 XXXY= -6.4164 XXXZ= 37.1649 YYYX= -0.7111 YYYZ= -0.8492 ZZZX= 6.9131 ZZZY= -0.3708 XXYY= -323.4092 XXZZ= -350.6358 YYZZ= -86.4807 XXYZ= -5.4478 YYXZ= 4.4523 ZZXY= 0.2446 N-N= 3.888800974406D+02 E-N=-1.556716273798D+03 KE= 3.348242650155D+02 B after Tr= 0.005862 -0.024394 0.020211 Rot= 0.999989 0.003474 -0.001483 -0.002691 Ang= 0.53 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=1.39116372 B2=1.39110846 B3=1.39110488 B4=1.39671663 B5=1.39105222 B6=1.08531823 B7=1.51129173 B8=1.54228934 B9=1.10480398 B10=1.09902072 B11=1.09374355 B12=1.08529039 B13=1.08391694 B14=1.08349577 B15=1.08391991 B16=1.09393638 B17=1.55360516 B18=1.19487401 B19=1.19375314 A1=119.45167872 A2=120.13834121 A3=121.06733713 A4=120.13793865 A5=119.51837671 A6=120.9014473 A7=113.72918657 A8=109.81487534 A9=110.66995153 A10=109.47022236 A11=119.40750015 A12=119.808562 A13=120.27379888 A14=120.05349635 A15=109.81958925 A16=168.9524531 A17=109.59217763 A18=118.34345777 D1=-0.13394797 D2=-0.08688708 D3=0.1468 D4=-179.55441531 D5=178.15003482 D6=-89.28718907 D7=56.60722577 D8=-55.7257003 D9=32.84616237 D10=-179.35801848 D11=-179.76292514 D12=179.79588871 D13=-179.51947445 D14=-31.37087178 D15=-95.72552479 D16=-112.86784511 D17=165.93534375 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,-0.017305912,0.0538723202,-0.0034402905\C,-0.0067908 984,0.0131014153,1.3870861032\C,1.2093080016,-0.0367171936,2.060736107 9\C,2.4032350914,-0.0483783755,1.3468909499\C,2.4085786723,-0.01251380 96,-0.0493549136\C,1.179938609,0.0416930544,-0.7115952953\H,1.16022032 67,0.08115496,-1.7960166169\C,3.7055978316,-0.0674075796,-0.8231318035 \C,4.1682318397,-1.5000081962,-1.1582163583\H,3.3763664189,-2.02759529 83,-1.7196367419\H,4.2521894805,-2.1043426619,-0.2441170673\H,3.599550 9878,0.49848219,-1.7530768511\H,3.3464691986,-0.0801003601,1.882762548 9\H,1.2290597191,-0.0612551259,3.1441952367\H,-0.9379231035,0.02581838 81,1.9409761412\H,-0.9590608609,0.1007024092,-0.5380307328\H,4.4900691 009,0.4342011278,-0.2489451286\B,5.4501422345,-1.6737331436,-2.0185734 805\H,5.997163733,-0.7467992138,-2.5375001266\H,5.8946117605,-2.767033 9863,-2.1979798811\\Version=ES64L-G16RevC.01\State=1-A\HF=-336.4052223 \RMSD=4.323e-09\RMSF=1.234e-05\Dipole=-0.0863854,-0.0368957,0.0567346\ Quadrupole=0.611347,-3.0928658,2.4815187,0.5204613,2.2258701,-0.390339 3\PG=C01 [X(C8H11B1)]\\@ The archive entry for this job was punched. ONLY A FOOL KNOWS EVERYTHING. -- THE CHEMIST ANALYST, SEPTEMBER 1946 Job cpu time: 0 days 1 hours 19 minutes 32.9 seconds. Elapsed time: 0 days 0 hours 5 minutes 3.7 seconds. File lengths (MBytes): RWF= 63 Int= 0 D2E= 0 Chk= 8 Scr= 1 Normal termination of Gaussian 16 at Wed Sep 2 04:31:31 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-1704971/395866/Gau-68964.chk" -------------------------------------- C8H11B Markovnikov BH3 styrene product -------------------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,-0.017305912,0.0538723202,-0.0034402905 C,0,-0.0067908984,0.0131014153,1.3870861032 C,0,1.2093080016,-0.0367171936,2.0607361079 C,0,2.4032350914,-0.0483783755,1.3468909499 C,0,2.4085786723,-0.0125138096,-0.0493549136 C,0,1.179938609,0.0416930544,-0.7115952953 H,0,1.1602203267,0.08115496,-1.7960166169 C,0,3.7055978316,-0.0674075796,-0.8231318035 C,0,4.1682318397,-1.5000081962,-1.1582163583 H,0,3.3763664189,-2.0275952983,-1.7196367419 H,0,4.2521894805,-2.1043426619,-0.2441170673 H,0,3.5995509878,0.49848219,-1.7530768511 H,0,3.3464691986,-0.0801003601,1.8827625489 H,0,1.2290597191,-0.0612551259,3.1441952367 H,0,-0.9379231035,0.0258183881,1.9409761412 H,0,-0.9590608609,0.1007024092,-0.5380307328 H,0,4.4900691009,0.4342011278,-0.2489451286 B,0,5.4501422345,-1.6737331436,-2.0185734805 H,0,5.997163733,-0.7467992138,-2.5375001266 H,0,5.8946117605,-2.7670339863,-2.1979798811 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3912 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3911 calculate D2E/DX2 analytically ! ! R3 R(1,16) 1.0839 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.3911 calculate D2E/DX2 analytically ! ! R5 R(2,15) 1.0835 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.3911 calculate D2E/DX2 analytically ! ! R7 R(3,14) 1.0839 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.3967 calculate D2E/DX2 analytically ! ! R9 R(4,13) 1.0853 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3968 calculate D2E/DX2 analytically ! ! R11 R(5,8) 1.5113 calculate D2E/DX2 analytically ! ! R12 R(6,7) 1.0853 calculate D2E/DX2 analytically ! ! R13 R(8,9) 1.5423 calculate D2E/DX2 analytically ! ! R14 R(8,12) 1.0937 calculate D2E/DX2 analytically ! ! R15 R(8,17) 1.0939 calculate D2E/DX2 analytically ! ! R16 R(9,10) 1.1048 calculate D2E/DX2 analytically ! ! R17 R(9,11) 1.099 calculate D2E/DX2 analytically ! ! R18 R(9,18) 1.5536 calculate D2E/DX2 analytically ! ! R19 R(18,19) 1.1949 calculate D2E/DX2 analytically ! ! R20 R(18,20) 1.1938 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.1379 calculate D2E/DX2 analytically ! ! A2 A(2,1,16) 120.0535 calculate D2E/DX2 analytically ! ! A3 A(6,1,16) 119.8077 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 119.4517 calculate D2E/DX2 analytically ! ! A5 A(1,2,15) 120.2738 calculate D2E/DX2 analytically ! ! A6 A(3,2,15) 120.2736 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 120.1383 calculate D2E/DX2 analytically ! ! A8 A(2,3,14) 120.0523 calculate D2E/DX2 analytically ! ! A9 A(4,3,14) 119.8086 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 121.0673 calculate D2E/DX2 analytically ! ! A11 A(3,4,13) 119.5242 calculate D2E/DX2 analytically ! ! A12 A(5,4,13) 119.4075 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 118.1371 calculate D2E/DX2 analytically ! ! A14 A(4,5,8) 120.9423 calculate D2E/DX2 analytically ! ! A15 A(6,5,8) 120.9014 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 121.0668 calculate D2E/DX2 analytically ! ! A17 A(1,6,7) 119.5184 calculate D2E/DX2 analytically ! ! A18 A(5,6,7) 119.4137 calculate D2E/DX2 analytically ! ! A19 A(5,8,9) 113.7292 calculate D2E/DX2 analytically ! ! A20 A(5,8,12) 109.4702 calculate D2E/DX2 analytically ! ! A21 A(5,8,17) 109.2714 calculate D2E/DX2 analytically ! ! A22 A(9,8,12) 108.9624 calculate D2E/DX2 analytically ! ! A23 A(9,8,17) 108.9567 calculate D2E/DX2 analytically ! ! A24 A(12,8,17) 106.1745 calculate D2E/DX2 analytically ! ! A25 A(8,9,10) 109.8149 calculate D2E/DX2 analytically ! ! A26 A(8,9,11) 110.67 calculate D2E/DX2 analytically ! ! A27 A(8,9,18) 118.1442 calculate D2E/DX2 analytically ! ! A28 A(10,9,11) 102.4051 calculate D2E/DX2 analytically ! ! A29 A(10,9,18) 104.868 calculate D2E/DX2 analytically ! ! A30 A(11,9,18) 109.6382 calculate D2E/DX2 analytically ! ! A31 A(9,18,19) 122.1071 calculate D2E/DX2 analytically ! ! A32 A(9,18,20) 119.5283 calculate D2E/DX2 analytically ! ! A33 A(19,18,20) 118.3435 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.1468 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,15) 179.7959 calculate D2E/DX2 analytically ! ! D3 D(16,1,2,3) -179.5195 calculate D2E/DX2 analytically ! ! D4 D(16,1,2,15) 0.1296 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 0.0608 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,7) -179.5544 calculate D2E/DX2 analytically ! ! D7 D(16,1,6,5) 179.7279 calculate D2E/DX2 analytically ! ! D8 D(16,1,6,7) 0.1127 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) -0.1339 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,14) 179.5413 calculate D2E/DX2 analytically ! ! D11 D(15,2,3,4) -179.783 calculate D2E/DX2 analytically ! ! D12 D(15,2,3,14) -0.1078 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) -0.0869 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,13) 179.5586 calculate D2E/DX2 analytically ! ! D15 D(14,3,4,5) -179.7629 calculate D2E/DX2 analytically ! ! D16 D(14,3,4,13) -0.1175 calculate D2E/DX2 analytically ! ! D17 D(3,4,5,6) 0.2879 calculate D2E/DX2 analytically ! ! D18 D(3,4,5,8) -178.1363 calculate D2E/DX2 analytically ! ! D19 D(13,4,5,6) -179.358 calculate D2E/DX2 analytically ! ! D20 D(13,4,5,8) 2.2178 calculate D2E/DX2 analytically ! ! D21 D(4,5,6,1) -0.2748 calculate D2E/DX2 analytically ! ! D22 D(4,5,6,7) 179.3408 calculate D2E/DX2 analytically ! ! D23 D(8,5,6,1) 178.15 calculate D2E/DX2 analytically ! ! D24 D(8,5,6,7) -2.2343 calculate D2E/DX2 analytically ! ! D25 D(4,5,8,9) 89.0933 calculate D2E/DX2 analytically ! ! D26 D(4,5,8,12) -148.7733 calculate D2E/DX2 analytically ! ! D27 D(4,5,8,17) -32.8858 calculate D2E/DX2 analytically ! ! D28 D(6,5,8,9) -89.2872 calculate D2E/DX2 analytically ! ! D29 D(6,5,8,12) 32.8462 calculate D2E/DX2 analytically ! ! D30 D(6,5,8,17) 148.7337 calculate D2E/DX2 analytically ! ! D31 D(5,8,9,10) 56.6072 calculate D2E/DX2 analytically ! ! D32 D(5,8,9,11) -55.7257 calculate D2E/DX2 analytically ! ! D33 D(5,8,9,18) 176.7437 calculate D2E/DX2 analytically ! ! D34 D(12,8,9,10) -65.8064 calculate D2E/DX2 analytically ! ! D35 D(12,8,9,11) -178.1393 calculate D2E/DX2 analytically ! ! D36 D(12,8,9,18) 54.3301 calculate D2E/DX2 analytically ! ! D37 D(17,8,9,10) 178.7604 calculate D2E/DX2 analytically ! ! D38 D(17,8,9,11) 66.4275 calculate D2E/DX2 analytically ! ! D39 D(17,8,9,18) -61.1031 calculate D2E/DX2 analytically ! ! D40 D(8,9,18,19) -8.0136 calculate D2E/DX2 analytically ! ! D41 D(8,9,18,20) 173.6858 calculate D2E/DX2 analytically ! ! D42 D(10,9,18,19) 114.6545 calculate D2E/DX2 analytically ! ! D43 D(10,9,18,20) -63.6462 calculate D2E/DX2 analytically ! ! D44 D(11,9,18,19) -136.0328 calculate D2E/DX2 analytically ! ! D45 D(11,9,18,20) 45.6665 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 -0.017306 0.053872 -0.003440 2 6 0 -0.006791 0.013101 1.387086 3 6 0 1.209308 -0.036717 2.060736 4 6 0 2.403235 -0.048378 1.346891 5 6 0 2.408579 -0.012514 -0.049355 6 6 0 1.179939 0.041693 -0.711595 7 1 0 1.160220 0.081155 -1.796017 8 6 0 3.705598 -0.067408 -0.823132 9 6 0 4.168232 -1.500008 -1.158216 10 1 0 3.376366 -2.027595 -1.719637 11 1 0 4.252189 -2.104343 -0.244117 12 1 0 3.599551 0.498482 -1.753077 13 1 0 3.346469 -0.080100 1.882763 14 1 0 1.229060 -0.061255 3.144195 15 1 0 -0.937923 0.025818 1.940976 16 1 0 -0.959061 0.100702 -0.538031 17 1 0 4.490069 0.434201 -0.248945 18 5 0 5.450142 -1.673733 -2.018573 19 1 0 5.997164 -0.746799 -2.537500 20 1 0 5.894612 -2.767034 -2.197980 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391164 0.000000 3 C 2.402834 1.391108 0.000000 4 C 2.773602 2.411145 1.391105 0.000000 5 C 2.427227 2.810343 2.427204 1.396717 0.000000 6 C 1.391052 2.411142 2.773596 2.396233 1.396802 7 H 2.144911 3.390972 3.858866 3.382267 2.148953 8 C 3.814003 4.321270 3.814328 2.530911 1.511292 9 C 4.611592 5.118484 4.610651 3.390871 2.557067 10 H 4.335303 5.026124 4.790716 3.777284 2.790521 11 H 4.790032 5.028251 4.341261 3.190130 2.795099 12 H 4.042346 4.806446 4.532645 3.367496 2.140607 13 H 3.858846 3.390978 2.144998 1.085290 2.148787 14 H 3.387372 2.149486 1.083917 2.146895 3.404762 15 H 2.151529 1.083496 2.151477 3.394375 3.893836 16 H 1.083920 2.149550 3.387373 3.857485 3.404793 17 H 4.530050 4.803715 4.039775 2.671039 2.138222 18 B 6.077695 6.649966 6.107803 4.822009 3.986048 19 H 6.575438 7.212995 6.676193 5.337847 4.428090 20 H 6.908277 7.443682 6.895170 5.669824 4.935220 6 7 8 9 10 6 C 0.000000 7 H 1.085318 0.000000 8 C 2.530474 2.729015 0.000000 9 C 3.392080 3.457600 1.542289 0.000000 10 H 3.181571 3.060060 2.180470 1.104804 0.000000 11 H 3.776603 4.092073 2.187036 1.099021 1.717590 12 H 2.673549 2.475144 1.093744 2.161301 2.536138 13 H 3.382215 4.282418 2.729652 3.455284 4.095230 14 H 3.857477 4.942743 4.676854 5.405505 5.668711 15 H 3.394367 4.286068 5.404745 6.164897 6.019110 16 H 2.146841 2.464602 4.676386 5.407036 4.972100 17 H 3.365274 3.688626 1.093936 2.161370 3.076314 18 B 4.783881 4.640323 2.655710 1.553605 2.124883 19 H 5.211651 4.962996 2.941412 2.411377 3.029508 20 H 5.685634 5.539695 3.737643 2.380515 2.667797 11 12 13 14 15 11 H 0.000000 12 H 3.078570 0.000000 13 H 3.072703 3.690276 0.000000 14 H 4.979376 5.469535 2.464750 0.000000 15 H 6.020755 5.870103 4.286097 2.480148 0.000000 16 H 5.666193 4.734502 4.942724 4.286361 2.480228 17 H 2.549670 1.749162 2.473157 4.732131 5.867336 18 B 2.183852 2.865955 4.710152 6.860889 7.705445 19 H 3.185509 2.813289 5.197056 7.448923 8.291509 20 H 2.637099 4.016073 5.510454 7.591275 8.462536 16 17 18 19 20 16 H 0.000000 17 H 5.466974 0.000000 18 B 6.813113 2.914912 0.000000 19 H 7.287331 2.983887 1.194874 0.000000 20 H 7.612632 4.002422 1.193753 2.051131 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 -2.049641 1.211789 -0.145790 2 6 0 -2.740920 0.016606 -0.316103 3 6 0 -2.073825 -1.190907 -0.136998 4 6 0 -0.725904 -1.199904 0.206807 5 6 0 -0.017432 -0.008263 0.376736 6 6 0 -0.701771 1.196190 0.197765 7 1 0 -0.174077 2.134572 0.335227 8 6 0 1.456763 -0.021344 0.709273 9 6 0 2.372747 -0.037426 -0.531441 10 1 0 2.143749 0.829205 -1.177276 11 1 0 2.128705 -0.888310 -1.182813 12 1 0 1.700556 0.852834 1.319726 13 1 0 -0.217084 -2.147601 0.351125 14 1 0 -2.604801 -2.127830 -0.259943 15 1 0 -3.791627 0.026200 -0.580462 16 1 0 -2.561750 2.158287 -0.275281 17 1 0 1.679787 -0.896189 1.327013 18 5 0 3.909035 0.026080 -0.309013 19 1 0 4.387118 0.226707 0.767513 20 1 0 4.644145 -0.098731 -1.241259 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4040292 0.8808734 0.7891637 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 388.8800974406 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= 2.20D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395866/Gau-68964.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) = -336.405222346 A.U. after 1 cycles NFock= 1 Conv=0.32D-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 0.17413131D+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=1165441407. 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= 1.33D+02 6.62D+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= 3.22D+01 1.49D+00. 60 vectors produced by pass 2 Test12= 1.41D-14 1.59D-09 XBig12= 3.67D-01 1.01D-01. 60 vectors produced by pass 3 Test12= 1.41D-14 1.59D-09 XBig12= 1.00D-03 3.62D-03. 60 vectors produced by pass 4 Test12= 1.41D-14 1.59D-09 XBig12= 1.89D-06 1.68D-04. 46 vectors produced by pass 5 Test12= 1.41D-14 1.59D-09 XBig12= 2.48D-09 4.68D-06. 10 vectors produced by pass 6 Test12= 1.41D-14 1.59D-09 XBig12= 2.68D-12 2.00D-07. 3 vectors produced by pass 7 Test12= 1.41D-14 1.59D-09 XBig12= 2.68D-15 6.45D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 359 with 63 vectors. Isotropic polarizability for W= 0.000000 107.85 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 -- -10.18103 -10.17534 -10.17452 -10.17445 -10.17238 Alpha occ. eigenvalues -- -10.17226 -10.17219 -10.15850 -6.74850 -0.86295 Alpha occ. eigenvalues -- -0.79192 -0.74922 -0.72952 -0.64441 -0.60988 Alpha occ. eigenvalues -- -0.58337 -0.51698 -0.49329 -0.47382 -0.45817 Alpha occ. eigenvalues -- -0.43079 -0.42233 -0.42101 -0.40473 -0.36881 Alpha occ. eigenvalues -- -0.36019 -0.35727 -0.34013 -0.32737 -0.32059 Alpha occ. eigenvalues -- -0.25774 -0.24853 Alpha virt. eigenvalues -- -0.06010 -0.01533 -0.01476 -0.00164 0.01337 Alpha virt. eigenvalues -- 0.01862 0.02287 0.03056 0.03997 0.04526 Alpha virt. eigenvalues -- 0.04889 0.05617 0.06323 0.07033 0.07298 Alpha virt. eigenvalues -- 0.07771 0.09220 0.09289 0.10744 0.10957 Alpha virt. eigenvalues -- 0.11592 0.11917 0.12995 0.13721 0.14078 Alpha virt. eigenvalues -- 0.14494 0.15212 0.15845 0.16411 0.17444 Alpha virt. eigenvalues -- 0.18039 0.18223 0.18331 0.18547 0.19809 Alpha virt. eigenvalues -- 0.20075 0.20245 0.20507 0.21493 0.22113 Alpha virt. eigenvalues -- 0.22309 0.23195 0.23503 0.23739 0.24082 Alpha virt. eigenvalues -- 0.24837 0.25355 0.25481 0.26802 0.27567 Alpha virt. eigenvalues -- 0.28459 0.28836 0.30106 0.32392 0.33353 Alpha virt. eigenvalues -- 0.34046 0.34297 0.35010 0.38666 0.39276 Alpha virt. eigenvalues -- 0.41345 0.42478 0.44193 0.44744 0.46597 Alpha virt. eigenvalues -- 0.47883 0.49540 0.50000 0.50736 0.51872 Alpha virt. eigenvalues -- 0.52076 0.52563 0.53928 0.54237 0.54623 Alpha virt. eigenvalues -- 0.55391 0.55760 0.55913 0.56410 0.58798 Alpha virt. eigenvalues -- 0.60992 0.61366 0.62969 0.63547 0.63950 Alpha virt. eigenvalues -- 0.64372 0.64642 0.65139 0.65406 0.67355 Alpha virt. eigenvalues -- 0.67735 0.69077 0.69815 0.71105 0.73204 Alpha virt. eigenvalues -- 0.73869 0.75183 0.76320 0.77148 0.78038 Alpha virt. eigenvalues -- 0.78732 0.79319 0.80111 0.81336 0.81413 Alpha virt. eigenvalues -- 0.83086 0.83518 0.83909 0.85022 0.86162 Alpha virt. eigenvalues -- 0.86782 0.87316 0.89891 0.91808 0.94379 Alpha virt. eigenvalues -- 0.95283 0.99398 1.00954 1.04851 1.07029 Alpha virt. eigenvalues -- 1.09968 1.10710 1.11774 1.14641 1.18704 Alpha virt. eigenvalues -- 1.19954 1.20993 1.23700 1.26321 1.27820 Alpha virt. eigenvalues -- 1.30236 1.32506 1.32785 1.33484 1.33819 Alpha virt. eigenvalues -- 1.36115 1.36430 1.37157 1.40061 1.42347 Alpha virt. eigenvalues -- 1.44949 1.48722 1.50955 1.52964 1.54786 Alpha virt. eigenvalues -- 1.57563 1.59399 1.59695 1.61391 1.63349 Alpha virt. eigenvalues -- 1.64919 1.68361 1.72133 1.73991 1.75270 Alpha virt. eigenvalues -- 1.76715 1.78581 1.81405 1.82150 1.86826 Alpha virt. eigenvalues -- 1.90701 1.92743 1.93378 1.96922 1.99102 Alpha virt. eigenvalues -- 2.00066 2.00335 2.08718 2.10396 2.12606 Alpha virt. eigenvalues -- 2.17031 2.18702 2.20803 2.22056 2.23306 Alpha virt. eigenvalues -- 2.25132 2.26094 2.33757 2.33960 2.34825 Alpha virt. eigenvalues -- 2.38271 2.39687 2.42034 2.48356 2.51225 Alpha virt. eigenvalues -- 2.59808 2.62606 2.65125 2.66869 2.66940 Alpha virt. eigenvalues -- 2.67302 2.73412 2.73937 2.74165 2.74915 Alpha virt. eigenvalues -- 2.77629 2.78262 2.80196 2.83438 2.84339 Alpha virt. eigenvalues -- 2.84629 2.88240 2.89532 2.94182 2.94972 Alpha virt. eigenvalues -- 2.97817 3.04022 3.05501 3.07703 3.09808 Alpha virt. eigenvalues -- 3.11607 3.13499 3.16714 3.17324 3.19623 Alpha virt. eigenvalues -- 3.25630 3.26718 3.27645 3.29576 3.30964 Alpha virt. eigenvalues -- 3.31222 3.31689 3.32617 3.37305 3.40333 Alpha virt. eigenvalues -- 3.41015 3.42631 3.46209 3.49377 3.50939 Alpha virt. eigenvalues -- 3.54415 3.54679 3.55586 3.57508 3.57864 Alpha virt. eigenvalues -- 3.59159 3.61037 3.63159 3.65817 3.66623 Alpha virt. eigenvalues -- 3.67271 3.71837 3.72570 3.73407 3.75786 Alpha virt. eigenvalues -- 3.76404 3.79478 3.81970 3.87175 3.89353 Alpha virt. eigenvalues -- 3.90194 3.94059 3.94633 3.96661 3.97772 Alpha virt. eigenvalues -- 4.07050 4.11112 4.17477 4.20460 4.24855 Alpha virt. eigenvalues -- 4.30503 4.43703 4.53985 4.58657 4.67541 Alpha virt. eigenvalues -- 4.83160 4.88903 5.30108 14.65791 23.65665 Alpha virt. eigenvalues -- 23.89289 24.00586 24.00659 24.06146 24.09602 Alpha virt. eigenvalues -- 24.11536 24.19364 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.507954 0.264672 0.423390 -0.457827 0.501950 -0.040353 2 C 0.264672 5.059619 0.262155 0.198878 -0.400533 0.200596 3 C 0.423390 0.262155 5.572586 -0.115969 0.549098 -0.454539 4 C -0.457827 0.198878 -0.115969 5.881484 -0.166925 0.153377 5 C 0.501950 -0.400533 0.549098 -0.166925 6.098222 -0.174818 6 C -0.040353 0.200596 -0.454539 0.153377 -0.174818 5.825916 7 H -0.074397 0.027708 -0.014115 0.045405 -0.057071 0.398078 8 C -0.306394 0.094588 -0.336231 0.321573 -0.986238 0.328308 9 C 0.048485 -0.007922 0.046253 -0.000501 0.324579 -0.042924 10 H -0.002876 0.002501 -0.007076 0.011463 -0.064362 0.012651 11 H -0.004270 0.001814 -0.002586 -0.002435 -0.052033 0.020781 12 H -0.001202 0.001990 -0.007084 0.023003 -0.130191 0.000533 13 H -0.013989 0.028217 -0.073899 0.404693 -0.063873 0.042533 14 H 0.025943 -0.067470 0.424194 -0.061901 0.022936 -0.011390 15 H -0.082073 0.436124 -0.081580 0.034507 -0.006894 0.035003 16 H 0.425098 -0.068052 0.026030 -0.011177 0.024034 -0.063369 17 H -0.006141 0.001700 -0.001561 -0.003166 -0.123320 0.023402 18 B -0.003957 0.000627 -0.003644 -0.001736 -0.002864 0.009267 19 H -0.000046 0.000055 -0.000073 -0.000339 -0.022111 0.004126 20 H -0.000190 0.000032 -0.000130 0.000798 0.000224 -0.001343 7 8 9 10 11 12 1 C -0.074397 -0.306394 0.048485 -0.002876 -0.004270 -0.001202 2 C 0.027708 0.094588 -0.007922 0.002501 0.001814 0.001990 3 C -0.014115 -0.336231 0.046253 -0.007076 -0.002586 -0.007084 4 C 0.045405 0.321573 -0.000501 0.011463 -0.002435 0.023003 5 C -0.057071 -0.986238 0.324579 -0.064362 -0.052033 -0.130191 6 C 0.398078 0.328308 -0.042924 0.012651 0.020781 0.000533 7 H 0.594635 0.010541 -0.005593 0.000598 0.000186 0.003347 8 C 0.010541 6.371268 -0.229062 0.000901 0.002697 0.490965 9 C -0.005593 -0.229062 5.534819 0.371304 0.369996 -0.052229 10 H 0.000598 0.000901 0.371304 0.557123 -0.015391 -0.004400 11 H 0.000186 0.002697 0.369996 -0.015391 0.560841 0.007731 12 H 0.003347 0.490965 -0.052229 -0.004400 0.007731 0.585531 13 H -0.000460 0.012037 -0.005244 0.000211 0.000466 0.000040 14 H 0.000112 0.001548 0.000145 0.000000 0.000025 0.000025 15 H -0.000458 0.001243 -0.000382 -0.000000 -0.000000 -0.000004 16 H -0.006422 0.001338 0.000139 0.000031 -0.000001 -0.000038 17 H 0.000043 0.487425 -0.050708 0.007763 -0.004192 -0.033146 18 B 0.000331 0.017964 0.240322 -0.015933 -0.020327 0.002089 19 H 0.000002 0.041562 -0.100268 0.004828 0.004379 0.001311 20 H 0.000009 0.012375 -0.069354 -0.001531 -0.003287 -0.000025 13 14 15 16 17 18 1 C -0.013989 0.025943 -0.082073 0.425098 -0.006141 -0.003957 2 C 0.028217 -0.067470 0.436124 -0.068052 0.001700 0.000627 3 C -0.073899 0.424194 -0.081580 0.026030 -0.001561 -0.003644 4 C 0.404693 -0.061901 0.034507 -0.011177 -0.003166 -0.001736 5 C -0.063873 0.022936 -0.006894 0.024034 -0.123320 -0.002864 6 C 0.042533 -0.011390 0.035003 -0.063369 0.023402 0.009267 7 H -0.000460 0.000112 -0.000458 -0.006422 0.000043 0.000331 8 C 0.012037 0.001548 0.001243 0.001338 0.487425 0.017964 9 C -0.005244 0.000145 -0.000382 0.000139 -0.050708 0.240322 10 H 0.000211 0.000000 -0.000000 0.000031 0.007763 -0.015933 11 H 0.000466 0.000025 -0.000000 -0.000001 -0.004192 -0.020327 12 H 0.000040 0.000025 -0.000004 -0.000038 -0.033146 0.002089 13 H 0.594606 -0.006423 -0.000457 0.000111 0.003476 0.000419 14 H -0.006423 0.595963 -0.005679 -0.000437 -0.000037 0.000036 15 H -0.000457 -0.005679 0.595313 -0.005672 -0.000004 -0.000010 16 H 0.000111 -0.000437 -0.005672 0.595968 0.000026 0.000033 17 H 0.003476 -0.000037 -0.000004 0.000026 0.588249 -0.000682 18 B 0.000419 0.000036 -0.000010 0.000033 -0.000682 3.772558 19 H 0.000005 -0.000000 0.000000 -0.000000 0.000811 0.458734 20 H 0.000009 0.000000 -0.000000 0.000000 0.000028 0.452032 19 20 1 C -0.000046 -0.000190 2 C 0.000055 0.000032 3 C -0.000073 -0.000130 4 C -0.000339 0.000798 5 C -0.022111 0.000224 6 C 0.004126 -0.001343 7 H 0.000002 0.000009 8 C 0.041562 0.012375 9 C -0.100268 -0.069354 10 H 0.004828 -0.001531 11 H 0.004379 -0.003287 12 H 0.001311 -0.000025 13 H 0.000005 0.000009 14 H -0.000000 0.000000 15 H 0.000000 -0.000000 16 H -0.000000 0.000000 17 H 0.000811 0.000028 18 B 0.458734 0.452032 19 H 0.655203 -0.021404 20 H -0.021404 0.654744 Mulliken charges: 1 1 C -0.203777 2 C -0.037296 3 C -0.205219 4 C -0.253206 5 C 0.730190 6 C -0.265837 7 H 0.077520 8 C -0.338406 9 C -0.371856 10 H 0.142198 11 H 0.135605 12 H 0.111754 13 H 0.077523 14 H 0.082410 15 H 0.081021 16 H 0.082359 17 H 0.110037 18 B 0.094741 19 H -0.026774 20 H -0.022988 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.121418 2 C 0.043725 3 C -0.122809 4 C -0.175683 5 C 0.730190 6 C -0.188317 8 C -0.116616 9 C -0.094053 18 B 0.044979 APT charges: 1 1 C -0.005670 2 C -0.065508 3 C -0.005764 4 C -0.076352 5 C 0.061726 6 C -0.077201 7 H 0.026168 8 C 0.127635 9 C -0.237657 10 H 0.012223 11 H 0.005017 12 H -0.035227 13 H 0.026158 14 H 0.024336 15 H 0.029510 16 H 0.024356 17 H -0.037688 18 B 0.617511 19 H -0.195171 20 H -0.218401 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.018686 2 C -0.035999 3 C 0.018572 4 C -0.050194 5 C 0.061726 6 C -0.051033 8 C 0.054721 9 C -0.220417 18 B 0.203939 Electronic spatial extent (au): = 1486.8226 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2300 Y= -0.0136 Z= -0.1571 Tot= 0.2789 Quadrupole moment (field-independent basis, Debye-Ang): XX= -58.2797 YY= -51.1886 ZZ= -60.0139 XY= -0.1397 XZ= 1.5051 YZ= -0.3770 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.7856 YY= 5.3055 ZZ= -3.5199 XY= -0.1397 XZ= 1.5051 YZ= -0.3770 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -61.9274 YYY= -0.1404 ZZZ= 1.9585 XYY= -5.6981 XXY= -1.1107 XXZ= -3.8186 XZZ= -3.0246 YZZ= 0.0466 YYZ= 0.2575 XYZ= -1.2403 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1918.7909 YYYY= -313.8101 ZZZZ= -161.8386 XXXY= -6.4163 XXXZ= 37.1649 YYYX= -0.7110 YYYZ= -0.8492 ZZZX= 6.9131 ZZZY= -0.3708 XXYY= -323.4092 XXZZ= -350.6358 YYZZ= -86.4807 XXYZ= -5.4478 YYXZ= 4.4523 ZZXY= 0.2446 N-N= 3.888800974406D+02 E-N=-1.556716268167D+03 KE= 3.348242639575D+02 Exact polarizability: 140.881 0.258 104.239 7.332 0.509 78.424 Approx polarizability: 187.248 0.094 176.667 16.870 0.025 118.725 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 --- -0.0005 -0.0003 -0.0002 1.2882 1.9951 8.4389 Low frequencies --- 38.2904 43.1455 101.4458 Diagonal vibrational polarizability: 4.7424481 6.7469582 7.2591469 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 38.2839 43.1451 101.4457 Red. masses -- 2.7436 1.5000 3.5301 Frc consts -- 0.0024 0.0016 0.0214 IR Inten -- 0.0332 0.2735 0.0608 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 0.03 -0.07 -0.01 0.01 0.04 -0.07 -0.00 0.08 2 6 0.00 0.07 0.00 0.00 0.01 -0.00 -0.10 0.00 0.19 3 6 -0.09 0.03 0.07 0.02 0.01 -0.05 -0.07 0.00 0.08 4 6 -0.09 -0.06 0.07 0.01 0.01 -0.04 -0.02 0.00 -0.12 5 6 0.00 -0.10 -0.00 0.00 0.01 0.00 0.00 0.00 -0.19 6 6 0.09 -0.06 -0.07 -0.01 0.01 0.05 -0.02 0.00 -0.12 7 1 0.16 -0.09 -0.13 -0.02 0.01 0.08 -0.01 0.00 -0.18 8 6 -0.00 -0.18 0.00 -0.00 0.02 0.01 -0.00 0.00 -0.14 9 6 0.00 0.03 -0.00 0.00 -0.17 0.01 0.14 -0.01 -0.04 10 1 -0.02 0.15 0.16 -0.01 -0.24 -0.10 0.25 -0.00 -0.06 11 1 0.03 0.14 -0.14 0.01 -0.25 0.13 0.23 -0.01 -0.07 12 1 0.01 -0.30 0.16 0.02 0.09 -0.10 -0.05 0.00 -0.13 13 1 -0.16 -0.09 0.13 0.02 0.01 -0.08 0.00 0.00 -0.18 14 1 -0.16 0.06 0.13 0.03 0.01 -0.09 -0.08 0.00 0.15 15 1 0.00 0.13 0.00 0.00 0.01 -0.01 -0.14 0.00 0.37 16 1 0.17 0.06 -0.13 -0.02 0.01 0.08 -0.09 0.00 0.15 17 1 -0.02 -0.30 -0.16 -0.03 0.09 0.12 -0.05 0.01 -0.11 18 5 -0.01 0.22 -0.00 -0.01 0.08 -0.02 0.11 0.00 0.22 19 1 -0.05 0.53 -0.04 -0.05 0.77 -0.13 -0.09 0.08 0.30 20 1 0.02 0.13 0.03 0.02 -0.35 0.06 0.28 -0.07 0.37 4 5 6 A A A Frequencies -- 135.0650 263.5676 304.4941 Red. masses -- 1.2047 2.7252 3.7400 Frc consts -- 0.0129 0.1115 0.2043 IR Inten -- 1.2551 2.2146 0.0100 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.01 -0.02 -0.00 -0.02 -0.11 -0.01 0.02 2 6 -0.00 0.02 0.00 -0.05 -0.00 0.12 -0.09 -0.00 -0.15 3 6 -0.01 0.01 -0.00 -0.01 0.00 -0.02 -0.11 0.02 0.02 4 6 -0.01 -0.01 -0.01 0.02 0.00 -0.13 -0.12 0.02 0.12 5 6 0.00 -0.01 -0.00 0.00 0.00 -0.06 -0.04 0.00 0.01 6 6 0.01 -0.01 0.00 0.02 -0.00 -0.13 -0.12 -0.02 0.12 7 1 0.02 -0.01 0.00 0.02 0.00 -0.19 -0.17 0.00 0.19 8 6 -0.00 -0.00 -0.00 -0.03 -0.00 0.17 0.05 -0.01 -0.04 9 6 0.01 -0.08 0.01 0.03 0.00 0.22 0.23 -0.00 0.04 10 1 -0.22 -0.34 -0.25 0.00 0.02 0.23 0.29 0.00 0.01 11 1 0.23 -0.33 0.23 -0.06 0.05 0.19 0.26 0.02 -0.00 12 1 -0.01 0.05 -0.07 -0.12 -0.01 0.21 0.02 -0.02 -0.01 13 1 -0.02 -0.01 -0.01 0.03 -0.00 -0.19 -0.17 0.00 0.19 14 1 -0.03 0.02 -0.00 -0.01 -0.00 -0.00 -0.09 0.00 0.03 15 1 -0.00 0.03 0.01 -0.10 -0.00 0.29 -0.05 -0.00 -0.33 16 1 0.02 0.02 0.01 -0.02 -0.00 -0.01 -0.09 -0.00 0.03 17 1 0.01 0.05 0.07 -0.12 -0.02 0.18 0.01 -0.01 -0.03 18 5 0.00 0.10 0.00 0.07 -0.00 -0.14 0.28 0.00 -0.09 19 1 0.02 -0.36 0.08 0.43 0.00 -0.30 0.48 0.03 -0.19 20 1 -0.01 0.61 -0.08 -0.24 0.01 -0.39 0.11 -0.00 -0.23 7 8 9 A A A Frequencies -- 337.5045 414.3774 501.4995 Red. masses -- 2.3799 2.8598 3.1430 Frc consts -- 0.1597 0.2893 0.4657 IR Inten -- 0.2958 0.0009 10.6604 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.01 0.01 -0.05 0.00 0.20 -0.02 -0.04 -0.13 2 6 -0.00 0.06 0.00 -0.00 0.00 -0.00 -0.15 0.00 0.14 3 6 -0.08 0.01 -0.01 0.05 -0.00 -0.20 -0.02 0.04 -0.13 4 6 -0.06 -0.13 -0.02 -0.05 -0.00 0.20 -0.03 0.05 -0.01 5 6 -0.00 -0.15 0.00 -0.00 -0.01 0.00 0.00 0.00 0.28 6 6 0.06 -0.13 0.02 0.05 -0.01 -0.20 -0.03 -0.04 -0.01 7 1 0.14 -0.18 0.05 0.12 -0.01 -0.44 -0.03 0.00 -0.29 8 6 0.00 0.19 0.00 0.00 0.01 0.00 0.13 -0.01 0.05 9 6 -0.00 0.09 0.00 -0.00 0.01 -0.00 0.03 0.02 -0.10 10 1 -0.01 0.01 -0.10 -0.00 -0.00 -0.01 -0.08 -0.04 -0.13 11 1 0.00 0.01 0.10 0.00 -0.00 0.01 0.07 -0.06 0.00 12 1 -0.23 0.44 -0.26 -0.00 0.01 -0.01 0.25 -0.04 0.04 13 1 -0.14 -0.18 -0.06 -0.12 -0.00 0.44 -0.03 0.00 -0.29 14 1 -0.17 0.06 -0.03 0.10 -0.00 -0.44 0.10 0.00 -0.39 15 1 -0.00 0.13 0.00 0.00 0.01 -0.00 -0.18 0.00 0.23 16 1 0.17 0.06 0.02 -0.10 0.00 0.44 0.10 -0.01 -0.39 17 1 0.23 0.43 0.26 0.00 0.01 0.01 0.25 -0.03 -0.03 18 5 0.01 -0.02 -0.00 0.00 0.00 -0.00 0.05 -0.00 -0.00 19 1 0.03 0.02 -0.02 0.00 -0.00 -0.00 -0.10 -0.01 0.07 20 1 -0.01 -0.21 0.01 -0.00 -0.01 0.00 0.19 -0.09 0.12 10 11 12 A A A Frequencies -- 528.4392 593.6948 638.6631 Red. masses -- 1.2233 3.8933 6.3071 Frc consts -- 0.2013 0.8085 1.5157 IR Inten -- 0.1914 4.1578 0.0204 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 -0.01 -0.06 -0.11 0.07 -0.25 0.24 -0.06 2 6 -0.01 0.00 0.01 -0.17 0.00 -0.17 0.00 0.14 -0.00 3 6 0.00 0.01 -0.01 -0.06 0.11 0.07 0.25 0.24 0.06 4 6 0.00 -0.00 0.00 0.02 0.12 -0.06 0.23 -0.20 0.06 5 6 0.00 -0.00 0.02 0.22 -0.00 -0.09 -0.00 -0.14 0.00 6 6 -0.00 -0.01 0.00 0.01 -0.11 -0.06 -0.23 -0.20 -0.06 7 1 -0.00 -0.01 -0.02 -0.18 -0.03 0.10 -0.10 -0.28 -0.02 8 6 0.01 0.02 -0.00 0.22 -0.00 0.13 -0.00 -0.04 0.00 9 6 0.01 -0.13 -0.00 -0.04 0.00 -0.00 -0.00 -0.00 -0.00 10 1 0.36 0.25 0.35 -0.20 0.00 0.06 -0.03 -0.01 -0.00 11 1 -0.29 0.24 -0.35 -0.17 -0.01 0.06 0.02 -0.01 0.00 12 1 0.03 0.17 -0.22 0.22 0.02 0.11 -0.00 -0.09 0.06 13 1 -0.00 -0.01 -0.02 -0.18 0.03 0.10 0.09 -0.28 0.02 14 1 0.01 0.01 -0.03 0.01 0.03 0.38 0.12 0.32 0.03 15 1 -0.01 0.00 0.01 -0.18 0.00 -0.14 -0.00 -0.29 0.00 16 1 0.01 0.01 -0.03 0.01 -0.03 0.38 -0.11 0.32 -0.03 17 1 0.02 0.17 0.21 0.22 -0.01 0.12 0.00 -0.09 -0.06 18 5 -0.01 0.00 -0.00 -0.09 -0.00 -0.01 0.00 -0.00 -0.00 19 1 -0.09 0.02 0.03 -0.29 -0.02 0.08 0.00 -0.00 -0.00 20 1 0.02 0.48 -0.04 0.07 -0.00 0.12 0.00 -0.02 0.00 13 14 15 A A A Frequencies -- 712.7546 746.0462 787.2442 Red. masses -- 1.6235 2.1639 1.7299 Frc consts -- 0.4860 0.7096 0.6317 IR Inten -- 45.1962 8.5218 22.4019 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.01 -0.13 -0.04 0.08 0.01 0.01 -0.02 0.01 2 6 -0.03 0.00 0.06 0.10 -0.00 -0.07 0.00 0.00 -0.10 3 6 0.04 0.01 -0.13 -0.04 -0.08 0.01 0.01 0.02 0.01 4 6 -0.01 0.01 0.06 -0.01 -0.07 -0.08 0.02 0.02 -0.05 5 6 0.03 -0.00 -0.08 -0.08 0.00 0.10 -0.03 0.00 0.17 6 6 -0.01 -0.01 0.06 -0.01 0.07 -0.08 0.02 -0.02 -0.05 7 1 -0.13 -0.01 0.48 0.00 0.05 0.07 0.01 -0.02 -0.05 8 6 0.00 0.00 -0.00 0.01 -0.01 0.12 -0.01 0.01 -0.09 9 6 0.00 0.00 -0.00 0.00 -0.00 -0.08 0.01 -0.00 0.01 10 1 -0.01 -0.00 0.00 -0.18 0.01 0.01 0.25 0.00 -0.07 11 1 -0.01 0.00 0.00 -0.14 0.01 -0.03 0.19 -0.01 -0.05 12 1 -0.01 0.01 -0.00 0.04 0.02 0.07 0.07 -0.02 -0.09 13 1 -0.13 0.01 0.48 0.01 -0.04 0.07 0.01 0.01 -0.05 14 1 -0.04 0.01 0.20 -0.22 -0.02 0.35 -0.06 0.01 0.37 15 1 -0.16 0.00 0.58 0.00 -0.00 0.30 -0.11 0.00 0.37 16 1 -0.04 -0.00 0.20 -0.23 0.02 0.35 -0.05 -0.01 0.37 17 1 -0.01 -0.01 -0.00 0.04 0.01 0.13 0.07 -0.00 -0.13 18 5 -0.01 -0.00 -0.00 0.11 -0.00 -0.07 -0.06 0.00 0.08 19 1 -0.02 -0.00 0.00 -0.25 -0.02 0.10 0.33 0.03 -0.10 20 1 0.00 -0.00 0.00 0.48 0.03 0.22 -0.44 -0.02 -0.22 16 17 18 A A A Frequencies -- 837.2427 844.6142 855.6672 Red. masses -- 3.0483 1.3314 1.2554 Frc consts -- 1.2590 0.5596 0.5416 IR Inten -- 0.9758 2.5881 1.0915 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.13 -0.02 0.02 -0.04 0.04 -0.03 0.01 0.06 2 6 0.07 0.00 0.04 -0.01 0.01 -0.01 0.00 -0.00 0.00 3 6 -0.09 -0.14 -0.04 0.01 0.02 -0.03 0.02 -0.00 -0.06 4 6 -0.04 -0.12 -0.02 0.02 -0.01 -0.04 0.02 0.01 -0.06 5 6 0.03 0.00 -0.05 -0.01 0.01 0.01 0.00 -0.00 -0.00 6 6 -0.05 0.10 0.01 -0.00 -0.05 0.04 -0.02 0.02 0.06 7 1 -0.00 0.08 -0.02 0.08 -0.06 -0.25 0.10 0.03 -0.43 8 6 0.25 0.06 0.01 -0.05 0.12 0.00 0.01 -0.06 0.00 9 6 0.04 -0.00 0.05 0.00 -0.02 0.00 -0.01 0.01 -0.01 10 1 0.30 -0.03 -0.08 0.30 -0.06 -0.19 -0.18 0.04 0.10 11 1 -0.01 -0.04 0.12 -0.28 -0.05 0.17 0.14 0.03 -0.09 12 1 0.35 -0.10 0.19 -0.01 -0.17 0.39 -0.02 0.09 -0.21 13 1 -0.06 -0.12 0.12 -0.07 -0.01 0.22 -0.11 0.02 0.44 14 1 -0.27 -0.04 -0.06 -0.05 0.02 0.23 -0.09 -0.00 0.41 15 1 0.10 0.02 -0.07 -0.02 0.04 0.02 0.00 -0.02 -0.01 16 1 -0.19 0.05 -0.17 0.14 -0.00 -0.18 0.07 -0.00 -0.43 17 1 0.29 -0.10 -0.22 -0.14 -0.17 -0.37 0.05 0.09 0.20 18 5 -0.15 -0.02 0.04 0.02 -0.04 -0.03 0.00 0.02 0.01 19 1 -0.02 0.07 -0.04 -0.14 0.14 0.01 0.07 -0.08 -0.00 20 1 -0.38 0.08 -0.15 0.14 0.25 0.03 -0.05 -0.14 -0.01 19 20 21 A A A Frequencies -- 919.7709 974.7978 982.0110 Red. masses -- 1.4423 1.3785 1.9622 Frc consts -- 0.7189 0.7718 1.1149 IR Inten -- 3.6703 0.0477 20.7134 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.01 -0.01 -0.02 -0.00 0.09 -0.01 0.01 0.01 2 6 0.03 -0.00 -0.09 -0.00 0.00 0.00 -0.00 0.01 -0.02 3 6 -0.00 -0.01 -0.01 0.02 -0.00 -0.09 -0.02 -0.02 -0.00 4 6 -0.03 0.00 0.10 -0.02 0.00 0.09 -0.00 -0.02 0.02 5 6 0.02 -0.00 -0.07 -0.00 0.00 0.00 0.04 0.01 -0.05 6 6 -0.03 0.00 0.10 0.02 -0.00 -0.09 -0.00 0.01 0.01 7 1 0.13 0.01 -0.53 -0.12 -0.00 0.46 0.00 0.01 -0.04 8 6 0.03 -0.01 -0.01 -0.00 0.00 -0.00 0.03 0.03 0.01 9 6 0.01 0.01 0.04 0.01 0.00 0.00 -0.17 -0.03 -0.10 10 1 -0.05 -0.01 0.05 0.01 -0.00 -0.00 -0.30 0.03 0.04 11 1 -0.01 0.01 0.04 0.02 -0.00 0.00 -0.45 -0.02 0.01 12 1 -0.04 0.01 -0.00 -0.00 -0.00 0.01 0.15 -0.02 0.04 13 1 0.13 -0.01 -0.53 0.12 -0.01 -0.46 0.02 -0.03 -0.09 14 1 -0.02 -0.00 0.03 -0.12 0.01 0.49 -0.03 -0.01 -0.06 15 1 -0.14 0.00 0.56 0.00 0.00 -0.00 -0.04 0.02 0.12 16 1 -0.02 0.00 0.03 0.13 0.00 -0.49 0.02 0.02 -0.09 17 1 -0.03 0.01 0.03 -0.00 -0.00 -0.00 0.03 -0.04 -0.08 18 5 -0.02 -0.00 -0.03 -0.01 -0.00 -0.01 0.15 -0.00 0.14 19 1 -0.15 -0.02 0.03 -0.03 0.00 0.00 0.70 0.11 -0.12 20 1 0.07 -0.02 0.04 0.00 0.00 0.00 -0.07 0.12 -0.06 22 23 24 A A A Frequencies -- 994.1283 1021.0950 1043.4842 Red. masses -- 1.2958 6.2746 2.8458 Frc consts -- 0.7545 3.8545 1.8257 IR Inten -- 0.1727 0.0465 2.0575 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.00 0.08 -0.02 0.03 -0.00 0.02 -0.05 0.00 2 6 0.02 -0.00 -0.09 0.40 -0.00 0.10 0.02 0.01 0.00 3 6 -0.02 0.00 0.08 -0.02 -0.03 -0.00 0.00 0.03 -0.00 4 6 0.01 -0.00 -0.04 -0.19 0.34 -0.05 -0.01 -0.03 0.03 5 6 -0.00 -0.00 0.00 0.01 0.00 -0.00 0.00 0.02 -0.08 6 6 0.01 0.00 -0.04 -0.20 -0.34 -0.05 -0.02 0.00 0.02 7 1 -0.06 -0.00 0.25 -0.20 -0.35 -0.04 -0.06 0.04 -0.14 8 6 -0.01 -0.00 0.01 0.04 0.00 0.01 -0.08 0.03 0.26 9 6 0.02 0.00 -0.00 -0.01 -0.00 -0.02 0.10 -0.03 -0.24 10 1 0.04 -0.00 -0.02 -0.02 0.01 0.01 0.34 0.04 -0.24 11 1 0.05 -0.00 -0.01 -0.03 -0.01 -0.00 0.37 -0.01 -0.36 12 1 -0.01 0.00 0.00 0.03 0.00 0.02 0.02 -0.01 0.27 13 1 -0.07 0.00 0.26 -0.19 0.35 -0.05 0.00 -0.06 -0.13 14 1 0.13 -0.01 -0.49 -0.05 0.01 -0.02 -0.08 0.08 -0.01 15 1 -0.14 0.00 0.54 0.41 0.00 0.11 0.02 0.06 0.01 16 1 0.13 -0.00 -0.49 -0.04 -0.01 -0.02 -0.01 -0.07 0.01 17 1 0.00 -0.00 0.01 0.01 -0.01 0.00 -0.19 -0.04 0.19 18 5 -0.01 0.00 -0.01 0.00 0.00 0.02 -0.07 0.04 0.05 19 1 -0.04 -0.01 0.00 0.06 0.00 -0.01 0.18 -0.12 -0.04 20 1 -0.01 -0.01 -0.00 -0.03 0.00 -0.01 -0.31 -0.14 -0.13 25 26 27 A A A Frequencies -- 1050.5667 1050.8446 1103.5493 Red. masses -- 2.1353 1.6192 1.5552 Frc consts -- 1.3886 1.0535 1.1159 IR Inten -- 5.0692 26.3781 2.3010 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.17 0.00 -0.03 0.08 -0.01 0.05 -0.05 0.01 2 6 0.11 -0.02 0.03 -0.03 -0.05 -0.01 0.00 0.07 -0.00 3 6 0.04 0.19 0.01 0.02 -0.01 0.00 -0.05 -0.05 -0.01 4 6 -0.05 -0.06 -0.01 -0.03 0.07 -0.00 0.09 -0.03 0.02 5 6 -0.02 -0.02 -0.00 0.01 -0.06 -0.01 -0.00 0.04 0.00 6 6 -0.02 0.10 -0.01 0.04 0.03 0.02 -0.09 -0.03 -0.02 7 1 -0.27 0.25 -0.07 0.19 -0.05 0.02 -0.37 0.13 -0.10 8 6 0.03 -0.03 -0.02 -0.02 -0.09 0.05 -0.00 -0.05 0.00 9 6 -0.02 0.03 0.02 0.01 0.08 -0.05 0.01 0.06 0.00 10 1 -0.00 -0.02 -0.04 0.20 -0.05 -0.28 -0.12 -0.01 -0.03 11 1 -0.08 -0.02 0.11 -0.02 -0.07 0.14 0.17 -0.02 0.03 12 1 -0.07 0.02 -0.06 -0.37 0.08 -0.05 0.03 0.03 -0.12 13 1 -0.36 -0.23 -0.08 -0.03 0.07 -0.03 0.37 0.13 0.10 14 1 -0.22 0.36 -0.06 0.20 -0.12 0.05 -0.21 0.05 -0.06 15 1 0.12 -0.08 0.03 -0.03 -0.23 -0.00 0.00 0.47 -0.00 16 1 -0.33 -0.37 -0.09 -0.07 0.06 -0.02 0.22 0.04 0.06 17 1 0.17 0.02 0.01 0.33 0.06 0.14 -0.04 0.03 0.13 18 5 0.01 -0.04 0.00 -0.00 -0.12 0.03 -0.00 -0.10 0.01 19 1 -0.01 0.16 -0.02 0.00 0.43 -0.08 -0.05 0.34 -0.05 20 1 0.02 0.15 -0.01 -0.05 0.40 -0.08 -0.00 0.31 -0.05 28 29 30 A A A Frequencies -- 1152.5500 1182.4430 1203.9875 Red. masses -- 1.2288 1.1277 1.1570 Frc consts -- 0.9617 0.9290 0.9881 IR Inten -- 21.4534 0.0286 0.2089 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.00 0.01 -0.04 -0.03 -0.01 0.05 0.02 0.01 2 6 0.00 0.00 0.00 0.00 0.07 -0.00 0.00 0.00 0.00 3 6 -0.03 -0.00 -0.01 0.04 -0.03 0.01 0.05 -0.02 0.01 4 6 0.04 0.02 0.01 -0.01 -0.01 -0.00 -0.05 -0.03 -0.01 5 6 0.00 -0.04 -0.00 0.00 -0.00 -0.00 -0.01 -0.00 -0.01 6 6 -0.04 0.02 -0.01 0.01 -0.01 0.00 -0.05 0.03 -0.01 7 1 -0.23 0.14 -0.06 0.12 -0.08 0.03 -0.41 0.24 -0.10 8 6 -0.00 -0.06 0.00 -0.00 -0.01 0.00 0.01 -0.00 0.00 9 6 -0.02 -0.03 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 10 1 0.37 -0.03 -0.16 0.04 -0.00 -0.02 -0.00 0.00 0.01 11 1 -0.36 -0.02 0.13 -0.04 -0.00 0.02 -0.00 -0.00 0.01 12 1 -0.40 0.03 0.04 -0.05 0.00 -0.00 0.02 0.00 -0.01 13 1 0.23 0.13 0.05 -0.12 -0.07 -0.03 -0.41 -0.23 -0.10 14 1 -0.08 0.03 -0.02 0.40 -0.24 0.10 0.43 -0.25 0.11 15 1 0.00 0.12 0.00 0.01 0.68 -0.00 0.00 0.00 0.00 16 1 0.07 0.02 0.02 -0.41 -0.24 -0.10 0.43 0.24 0.11 17 1 0.42 0.02 -0.04 0.05 0.00 -0.00 0.02 -0.01 -0.01 18 5 0.01 0.09 -0.01 0.00 0.01 -0.00 -0.00 -0.00 0.00 19 1 0.06 -0.29 0.04 0.01 -0.02 0.00 0.00 -0.00 -0.00 20 1 0.02 -0.25 0.05 0.00 -0.02 0.01 0.00 0.00 0.00 31 32 33 A A A Frequencies -- 1223.0458 1232.1651 1280.4002 Red. masses -- 2.3510 1.3074 1.4818 Frc consts -- 2.0720 1.1695 1.4313 IR Inten -- 2.5735 12.0440 43.0046 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.07 -0.02 -0.02 0.02 -0.01 -0.03 -0.01 -0.01 2 6 0.03 -0.00 0.01 0.01 0.00 0.00 0.00 0.02 0.00 3 6 -0.07 -0.06 -0.02 -0.02 -0.02 -0.00 0.01 -0.02 0.00 4 6 0.04 0.00 0.01 0.01 -0.00 0.00 -0.01 -0.02 -0.00 5 6 0.28 -0.01 0.10 0.08 0.01 0.01 0.03 0.06 -0.02 6 6 0.03 0.00 0.01 0.01 -0.01 0.00 0.02 -0.02 0.01 7 1 -0.31 0.22 -0.07 -0.07 0.05 -0.02 0.05 -0.04 0.00 8 6 -0.10 0.00 -0.05 -0.04 -0.01 0.01 -0.04 -0.05 0.03 9 6 0.04 -0.00 -0.03 -0.09 0.01 0.04 -0.11 0.05 0.03 10 1 -0.15 -0.02 0.02 0.36 0.03 -0.10 0.45 -0.01 -0.27 11 1 -0.14 0.03 0.00 0.36 -0.03 -0.07 -0.00 -0.04 0.10 12 1 -0.43 0.01 0.06 0.14 0.01 -0.09 0.47 0.03 -0.30 13 1 -0.31 -0.21 -0.07 -0.10 -0.07 -0.03 -0.09 -0.07 -0.03 14 1 -0.21 0.02 -0.05 -0.08 0.01 -0.02 -0.08 0.03 -0.02 15 1 0.02 0.00 0.00 0.01 -0.01 0.00 0.00 -0.04 0.00 16 1 -0.22 -0.02 -0.05 -0.06 -0.00 -0.02 0.05 0.03 0.01 17 1 -0.38 -0.01 0.03 0.02 -0.00 -0.02 -0.01 0.01 0.11 18 5 0.03 0.00 0.01 -0.07 -0.00 -0.04 0.12 0.03 -0.01 19 1 -0.18 0.02 0.09 0.40 -0.04 -0.23 -0.37 -0.04 0.23 20 1 -0.20 -0.03 -0.16 0.51 0.06 0.39 -0.21 -0.11 -0.25 34 35 36 A A A Frequencies -- 1295.3109 1337.1959 1356.9668 Red. masses -- 1.4632 3.0452 1.5104 Frc consts -- 1.4465 3.2082 1.6386 IR Inten -- 18.0265 0.2407 29.6768 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.03 0.01 -0.14 -0.08 -0.04 0.01 -0.01 0.00 2 6 0.00 -0.03 0.00 0.00 0.18 -0.00 -0.00 0.00 -0.00 3 6 -0.04 0.02 -0.01 0.14 -0.09 0.04 0.01 0.01 0.00 4 6 0.03 0.03 0.01 -0.16 -0.08 -0.04 -0.00 -0.01 -0.00 5 6 0.02 -0.09 -0.01 0.00 0.17 -0.00 -0.04 -0.00 0.01 6 6 -0.02 0.03 -0.00 0.16 -0.08 0.04 -0.00 0.01 -0.00 7 1 -0.09 0.08 -0.04 -0.22 0.14 -0.06 0.01 -0.00 0.02 8 6 -0.05 0.07 0.02 -0.01 0.01 0.00 0.15 0.00 -0.04 9 6 -0.09 -0.06 0.02 -0.01 -0.04 0.00 -0.13 -0.00 -0.03 10 1 -0.10 0.08 0.21 -0.12 0.03 0.14 0.29 0.19 0.09 11 1 0.53 -0.01 -0.28 0.16 -0.00 -0.11 0.34 -0.19 0.06 12 1 -0.01 -0.01 0.13 -0.42 0.02 0.15 -0.51 -0.03 0.28 13 1 0.06 0.05 0.01 0.22 0.14 0.05 0.02 0.01 0.03 14 1 0.07 -0.05 0.02 -0.14 0.08 -0.04 0.03 -0.01 0.01 15 1 0.00 0.04 0.00 -0.00 -0.27 0.00 -0.00 -0.00 0.00 16 1 -0.11 -0.05 -0.03 0.14 0.08 0.04 0.02 0.00 0.01 17 1 0.48 -0.05 -0.35 0.49 -0.00 -0.19 -0.49 0.04 0.26 18 5 0.08 -0.02 -0.01 0.00 -0.01 -0.00 0.05 0.00 -0.00 19 1 -0.24 0.07 0.12 -0.02 0.02 0.00 -0.08 -0.00 0.06 20 1 -0.10 0.01 -0.16 -0.00 0.01 -0.01 -0.01 -0.02 -0.06 37 38 39 A A A Frequencies -- 1368.1107 1408.4180 1488.2098 Red. masses -- 1.2676 1.0976 2.1336 Frc consts -- 1.3979 1.2828 2.7842 IR Inten -- 0.4642 11.9568 4.5748 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.03 0.01 0.00 0.00 0.00 -0.13 0.01 -0.03 2 6 0.00 0.06 -0.00 -0.00 0.00 -0.00 -0.00 -0.13 0.00 3 6 -0.02 0.03 -0.01 -0.00 -0.00 -0.00 0.13 0.01 0.03 4 6 -0.06 -0.02 -0.02 0.00 0.00 0.00 -0.09 0.05 -0.02 5 6 -0.00 -0.10 0.00 0.01 -0.00 -0.00 -0.00 -0.16 0.00 6 6 0.06 -0.02 0.02 0.00 -0.00 0.00 0.09 0.05 0.02 7 1 -0.41 0.26 -0.10 -0.01 0.01 -0.01 -0.12 0.20 -0.03 8 6 0.00 0.02 -0.00 -0.04 -0.00 0.01 -0.00 0.03 -0.00 9 6 0.00 0.02 0.00 0.03 0.01 -0.07 0.00 0.00 -0.00 10 1 0.05 -0.02 -0.07 0.09 0.42 0.50 0.01 0.00 -0.01 11 1 -0.07 0.01 0.04 0.02 -0.44 0.56 -0.01 -0.00 0.02 12 1 0.24 -0.02 -0.06 0.11 0.05 -0.14 0.19 -0.03 0.01 13 1 0.42 0.26 0.10 -0.00 -0.00 -0.01 0.13 0.19 0.03 14 1 0.30 -0.16 0.08 -0.01 0.00 -0.00 -0.28 0.28 -0.07 15 1 -0.00 -0.29 0.00 -0.00 -0.01 -0.00 0.01 0.63 -0.00 16 1 -0.30 -0.16 -0.08 -0.02 -0.01 -0.00 0.29 0.27 0.07 17 1 -0.25 -0.00 0.07 0.07 -0.05 -0.10 -0.18 0.01 0.03 18 5 -0.00 0.00 0.00 -0.02 0.00 -0.01 -0.00 0.00 -0.00 19 1 0.00 -0.01 0.00 0.00 -0.03 -0.01 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 40 41 42 A A A Frequencies -- 1493.8714 1531.3405 1621.5312 Red. masses -- 1.1035 2.1791 5.2580 Frc consts -- 1.4509 3.0107 8.1455 IR Inten -- 4.1831 11.9312 0.8533 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 -0.00 -0.11 -0.10 -0.03 -0.07 -0.20 -0.02 2 6 0.01 0.00 0.00 0.10 -0.00 0.03 0.00 0.35 -0.00 3 6 -0.01 0.00 -0.00 -0.11 0.11 -0.03 0.06 -0.20 0.02 4 6 0.00 -0.00 0.00 -0.07 -0.10 -0.02 0.10 0.18 0.02 5 6 0.02 0.00 -0.01 0.13 -0.00 0.03 -0.00 -0.29 0.00 6 6 -0.00 0.00 0.00 -0.07 0.10 -0.02 -0.09 0.18 -0.02 7 1 0.00 -0.00 0.00 0.40 -0.17 0.10 0.29 -0.04 0.07 8 6 -0.05 -0.00 -0.07 -0.03 0.00 -0.00 0.00 0.03 -0.00 9 6 0.00 -0.00 -0.01 -0.00 0.00 0.00 -0.00 0.00 -0.00 10 1 -0.00 0.04 0.05 0.01 0.01 0.01 0.01 0.00 -0.01 11 1 -0.01 -0.04 0.05 0.01 -0.01 0.01 -0.01 0.00 0.01 12 1 0.24 -0.44 0.49 -0.05 0.03 -0.04 0.17 -0.02 -0.00 13 1 -0.01 -0.00 0.00 0.41 0.16 0.10 -0.29 -0.04 -0.07 14 1 0.02 -0.02 0.00 0.42 -0.20 0.11 -0.24 -0.04 -0.06 15 1 0.00 -0.01 0.00 0.12 -0.00 0.03 -0.01 -0.50 0.00 16 1 0.01 0.00 0.00 0.43 0.19 0.11 0.24 -0.05 0.06 17 1 0.26 0.44 0.48 -0.05 -0.03 -0.04 -0.17 -0.02 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 43 44 45 A A A Frequencies -- 1642.1993 2567.6589 2635.5602 Red. masses -- 5.4206 1.0545 1.1269 Frc consts -- 8.6129 4.0961 4.6119 IR Inten -- 8.6809 152.7291 144.5896 Atom AN X Y Z X Y Z X Y Z 1 6 -0.26 -0.07 -0.07 0.00 0.00 -0.00 0.00 -0.00 -0.00 2 6 0.13 -0.00 0.03 -0.00 -0.00 -0.00 0.00 -0.00 0.00 3 6 -0.26 0.07 -0.07 0.00 -0.00 -0.00 0.00 0.00 -0.00 4 6 0.28 0.08 0.07 -0.00 0.00 -0.00 0.00 -0.00 0.00 5 6 -0.21 0.00 -0.05 0.00 0.00 0.00 -0.00 0.00 0.00 6 6 0.28 -0.09 0.07 -0.00 -0.00 -0.00 0.00 0.00 0.00 7 1 -0.30 0.27 -0.07 0.00 -0.00 0.00 -0.00 0.00 -0.00 8 6 0.03 -0.00 0.01 0.00 0.00 -0.00 -0.00 0.00 0.00 9 6 0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 10 1 -0.01 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.01 -0.01 11 1 -0.01 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.02 -0.01 12 1 0.02 0.01 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 13 1 -0.31 -0.26 -0.07 0.00 0.00 0.00 0.00 -0.00 -0.00 14 1 0.24 -0.24 0.06 0.00 0.00 0.00 0.00 -0.00 -0.00 15 1 0.15 -0.00 0.04 0.00 0.00 0.00 -0.00 0.00 -0.00 16 1 0.24 0.23 0.06 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 -0.07 -0.01 -0.01 0.02 -0.02 -0.11 19 1 0.00 0.00 0.00 0.29 0.13 0.68 0.27 0.11 0.58 20 1 -0.01 -0.00 -0.01 0.40 -0.07 -0.52 -0.47 0.08 0.58 46 47 48 A A A Frequencies -- 2945.8716 2998.2381 3025.0753 Red. masses -- 1.0722 1.0814 1.0597 Frc consts -- 5.4820 5.7275 5.7134 IR Inten -- 19.8030 9.1329 30.3238 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 0.00 0.00 0.00 0.01 0.01 0.00 8 6 -0.00 0.01 -0.00 0.00 0.01 0.01 0.03 -0.01 0.06 9 6 0.02 -0.05 0.05 -0.02 -0.07 -0.04 0.00 0.00 0.01 10 1 -0.23 0.78 -0.57 -0.04 0.07 -0.07 -0.01 0.03 -0.02 11 1 -0.01 -0.11 -0.06 0.23 0.76 0.57 -0.02 -0.07 -0.05 12 1 -0.01 -0.01 -0.01 -0.04 -0.13 -0.09 -0.14 -0.54 -0.35 13 1 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.01 -0.01 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 0.02 -0.06 0.04 0.01 -0.03 0.02 -0.15 0.60 -0.40 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 -0.01 0.00 -0.00 0.01 -0.00 -0.00 -0.01 20 1 0.01 0.00 -0.01 -0.01 0.01 0.01 -0.00 -0.00 -0.00 49 50 51 A A A Frequencies -- 3059.7165 3147.7943 3148.6150 Red. masses -- 1.1037 1.0866 1.0875 Frc consts -- 6.0880 6.3438 6.3523 IR Inten -- 20.3714 10.5472 6.7541 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 -0.00 -0.01 0.03 -0.00 -0.01 0.01 -0.00 2 6 0.00 0.00 -0.00 0.02 -0.00 0.00 -0.00 -0.00 -0.00 3 6 0.00 -0.00 0.00 -0.01 -0.02 -0.00 0.01 0.02 0.00 4 6 -0.00 0.00 -0.00 -0.02 0.03 -0.00 0.03 -0.06 0.01 5 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 -0.03 -0.05 -0.01 -0.02 -0.04 -0.01 7 1 -0.01 -0.01 -0.00 0.35 0.63 0.09 0.26 0.45 0.07 8 6 -0.00 -0.09 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 9 6 -0.00 -0.01 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 10 1 -0.02 0.06 -0.05 0.00 -0.00 -0.00 -0.00 0.00 -0.00 11 1 0.03 0.11 0.08 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.16 0.58 0.41 0.01 0.01 0.01 0.00 0.01 0.01 13 1 0.01 -0.01 0.00 0.21 -0.40 0.06 -0.36 0.67 -0.10 14 1 0.00 0.00 0.00 0.14 0.25 0.03 -0.15 -0.27 -0.04 15 1 0.00 0.00 -0.00 -0.20 0.00 -0.05 0.04 -0.00 0.01 16 1 -0.00 0.00 -0.00 0.18 -0.33 0.05 0.08 -0.15 0.02 17 1 -0.14 0.53 -0.37 0.00 -0.01 0.01 -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 -0.00 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 52 53 54 A A A Frequencies -- 3163.5444 3171.9234 3184.6426 Red. masses -- 1.0890 1.0930 1.0971 Frc consts -- 6.4214 6.4794 6.5560 IR Inten -- 3.7952 31.1994 15.8304 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.03 0.00 0.03 -0.05 0.01 -0.02 0.04 -0.00 2 6 -0.05 0.00 -0.01 0.00 0.00 0.00 -0.06 0.00 -0.02 3 6 0.02 0.03 0.00 -0.03 -0.05 -0.01 -0.02 -0.04 -0.00 4 6 -0.01 0.03 -0.00 0.01 -0.02 0.00 0.01 -0.01 0.00 5 6 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 6 6 -0.01 -0.03 -0.00 -0.01 -0.02 -0.00 0.01 0.01 0.00 7 1 0.16 0.29 0.04 0.12 0.21 0.03 -0.07 -0.12 -0.02 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 0.16 -0.30 0.05 -0.12 0.22 -0.03 -0.07 0.12 -0.02 14 1 -0.20 -0.34 -0.05 0.32 0.57 0.08 0.23 0.41 0.05 15 1 0.64 -0.01 0.16 -0.00 -0.01 -0.00 0.70 -0.01 0.18 16 1 -0.20 0.36 -0.05 -0.31 0.57 -0.08 0.22 -0.41 0.06 17 1 0.00 -0.01 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 18 5 -0.00 -0.00 -0.00 0.00 -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 -- 409.793201 2048.808762 2286.903341 X 0.999995 0.000580 0.003217 Y -0.000591 0.999994 0.003297 Z -0.003215 -0.003299 0.999989 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21136 0.04228 0.03787 Rotational constants (GHZ): 4.40403 0.88087 0.78916 Zero-point vibrational energy 434785.0 (Joules/Mol) 103.91612 (Kcal/Mol) Warning -- explicit consideration of 11 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 55.08 62.08 145.96 194.33 379.21 (Kelvin) 438.10 485.59 596.20 721.55 760.31 854.19 918.89 1025.49 1073.39 1132.67 1204.61 1215.21 1231.11 1323.35 1402.52 1412.89 1430.33 1469.13 1501.34 1511.53 1511.93 1587.76 1658.26 1701.27 1732.27 1759.69 1772.81 1842.21 1863.66 1923.93 1952.37 1968.41 2026.40 2141.20 2149.35 2203.26 2333.02 2362.76 3694.29 3791.98 4238.45 4313.80 4352.41 4402.25 4528.97 4530.15 4551.63 4563.69 4581.99 Zero-point correction= 0.165601 (Hartree/Particle) Thermal correction to Energy= 0.174792 Thermal correction to Enthalpy= 0.175736 Thermal correction to Gibbs Free Energy= 0.130238 Sum of electronic and zero-point Energies= -336.239621 Sum of electronic and thermal Energies= -336.230430 Sum of electronic and thermal Enthalpies= -336.229486 Sum of electronic and thermal Free Energies= -336.274984 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 109.684 34.026 95.758 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.214 Rotational 0.889 2.981 29.042 Vibrational 107.906 28.065 26.503 Vibration 1 0.594 1.982 5.346 Vibration 2 0.595 1.980 5.109 Vibration 3 0.604 1.948 3.426 Vibration 4 0.613 1.918 2.873 Vibration 5 0.670 1.740 1.638 Vibration 6 0.695 1.665 1.392 Vibration 7 0.718 1.601 1.224 Vibration 8 0.778 1.439 0.911 Vibration 9 0.857 1.247 0.654 Vibration 10 0.883 1.187 0.591 Vibration 11 0.951 1.045 0.461 Q Log10(Q) Ln(Q) Total Bot 0.124325D-59 -59.905440 -137.937374 Total V=0 0.184335D+17 16.265609 37.452949 Vib (Bot) 0.496883D-73 -73.303746 -168.788113 Vib (Bot) 1 0.540515D+01 0.732807 1.687351 Vib (Bot) 2 0.479431D+01 0.680726 1.567429 Vib (Bot) 3 0.202246D+01 0.305880 0.704314 Vib (Bot) 4 0.150743D+01 0.178238 0.410409 Vib (Bot) 5 0.735632D+00 -0.133339 -0.307025 Vib (Bot) 6 0.622977D+00 -0.205528 -0.473246 Vib (Bot) 7 0.551035D+00 -0.258821 -0.595957 Vib (Bot) 8 0.425556D+00 -0.371043 -0.854359 Vib (Bot) 9 0.327286D+00 -0.485072 -1.116920 Vib (Bot) 10 0.303083D+00 -0.518438 -1.193748 Vib (Bot) 11 0.253138D+00 -0.596642 -1.373819 Vib (V=0) 0.736721D+03 2.867303 6.602209 Vib (V=0) 1 0.592822D+01 0.772925 1.779725 Vib (V=0) 2 0.532031D+01 0.725937 1.671531 Vib (V=0) 3 0.258335D+01 0.412183 0.949086 Vib (V=0) 4 0.208819D+01 0.319771 0.736299 Vib (V=0) 5 0.138947D+01 0.142849 0.328921 Vib (V=0) 6 0.129881D+01 0.113546 0.261450 Vib (V=0) 7 0.124407D+01 0.094845 0.218388 Vib (V=0) 8 0.115658D+01 0.063176 0.145468 Vib (V=0) 9 0.109759D+01 0.040441 0.093119 Vib (V=0) 10 0.108469D+01 0.035305 0.081292 Vib (V=0) 11 0.106043D+01 0.025481 0.058672 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.504433D+08 7.702803 17.736360 Rotational 0.496024D+06 5.695503 13.114379 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000005494 -0.000001780 -0.000004798 2 6 0.000003501 -0.000000093 0.000004685 3 6 -0.000004657 -0.000000650 -0.000000911 4 6 -0.000002076 -0.000001633 0.000012109 5 6 0.000035785 -0.000001103 -0.000011537 6 6 -0.000016403 0.000001857 -0.000001263 7 1 0.000002439 -0.000000150 0.000000195 8 6 -0.000014362 -0.000010685 -0.000009648 9 6 -0.000006776 0.000044883 0.000013677 10 1 -0.000001790 -0.000014136 -0.000005719 11 1 -0.000004327 -0.000002224 0.000007940 12 1 -0.000010471 0.000005356 -0.000000030 13 1 -0.000003879 0.000000540 -0.000003368 14 1 0.000001339 0.000000196 -0.000000769 15 1 -0.000001247 0.000002123 -0.000001686 16 1 -0.000000496 0.000000823 0.000000849 17 1 0.000010732 -0.000005560 0.000006655 18 5 0.000037340 -0.000034281 -0.000020986 19 1 -0.000018551 0.000012827 0.000010428 20 1 -0.000011595 0.000003689 0.000004175 ------------------------------------------------------------------- Cartesian Forces: Max 0.000044883 RMS 0.000012320 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000030932 RMS 0.000006491 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 --- 0.00017 0.00087 0.00210 0.01584 0.01679 Eigenvalues --- 0.01715 0.01791 0.02049 0.02314 0.02416 Eigenvalues --- 0.02585 0.02807 0.02901 0.03568 0.03708 Eigenvalues --- 0.04156 0.04340 0.06644 0.07861 0.08731 Eigenvalues --- 0.09353 0.09735 0.10888 0.11449 0.11871 Eigenvalues --- 0.12339 0.12765 0.12922 0.14938 0.18033 Eigenvalues --- 0.19010 0.19535 0.19648 0.19703 0.23698 Eigenvalues --- 0.23817 0.25456 0.27268 0.27908 0.30081 Eigenvalues --- 0.30943 0.32271 0.32586 0.33486 0.34917 Eigenvalues --- 0.35254 0.35415 0.35431 0.35698 0.40697 Eigenvalues --- 0.40931 0.45723 0.45953 0.50307 Angle between quadratic step and forces= 75.85 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00058203 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62892 0.00000 0.00000 0.00000 0.00000 2.62892 R2 2.62871 -0.00001 0.00000 -0.00001 -0.00001 2.62869 R3 2.04831 0.00000 0.00000 0.00000 0.00000 2.04831 R4 2.62881 -0.00000 0.00000 -0.00000 -0.00000 2.62881 R5 2.04751 0.00000 0.00000 0.00000 0.00000 2.04751 R6 2.62881 0.00000 0.00000 -0.00000 -0.00000 2.62880 R7 2.04831 -0.00000 0.00000 -0.00000 -0.00000 2.04830 R8 2.63941 0.00001 0.00000 0.00002 0.00002 2.63944 R9 2.05090 -0.00001 0.00000 -0.00001 -0.00001 2.05089 R10 2.63957 0.00001 0.00000 0.00003 0.00003 2.63960 R11 2.85593 -0.00002 0.00000 -0.00007 -0.00007 2.85586 R12 2.05095 -0.00000 0.00000 -0.00000 -0.00000 2.05095 R13 2.91450 -0.00002 0.00000 -0.00008 -0.00008 2.91443 R14 2.06688 0.00000 0.00000 0.00000 0.00000 2.06688 R15 2.06724 0.00001 0.00000 0.00003 0.00003 2.06727 R16 2.08778 0.00001 0.00000 0.00004 0.00004 2.08782 R17 2.07685 0.00001 0.00000 0.00003 0.00003 2.07688 R18 2.93589 0.00001 0.00000 0.00007 0.00007 2.93596 R19 2.25798 -0.00000 0.00000 -0.00001 -0.00001 2.25797 R20 2.25587 -0.00001 0.00000 -0.00006 -0.00006 2.25581 A1 2.09680 0.00000 0.00000 0.00000 0.00000 2.09680 A2 2.09533 -0.00000 0.00000 -0.00001 -0.00001 2.09532 A3 2.09104 0.00000 0.00000 0.00001 0.00001 2.09105 A4 2.08483 0.00000 0.00000 -0.00000 -0.00000 2.08482 A5 2.09917 -0.00000 0.00000 -0.00002 -0.00002 2.09916 A6 2.09917 0.00000 0.00000 0.00002 0.00002 2.09919 A7 2.09681 0.00000 0.00000 0.00001 0.00001 2.09682 A8 2.09531 0.00000 0.00000 0.00001 0.00001 2.09532 A9 2.09105 -0.00000 0.00000 -0.00002 -0.00002 2.09104 A10 2.11302 0.00000 0.00000 0.00001 0.00001 2.11303 A11 2.08609 0.00000 0.00000 -0.00000 -0.00000 2.08609 A12 2.08405 -0.00000 0.00000 -0.00001 -0.00001 2.08405 A13 2.06188 -0.00001 0.00000 -0.00003 -0.00003 2.06185 A14 2.11084 0.00001 0.00000 0.00007 0.00007 2.11091 A15 2.11013 -0.00001 0.00000 -0.00004 -0.00004 2.11009 A16 2.11301 0.00000 0.00000 0.00002 0.00002 2.11303 A17 2.08599 0.00000 0.00000 0.00002 0.00002 2.08601 A18 2.08416 -0.00000 0.00000 -0.00004 -0.00004 2.08412 A19 1.98495 -0.00001 0.00000 -0.00004 -0.00004 1.98491 A20 1.91062 -0.00001 0.00000 -0.00008 -0.00008 1.91054 A21 1.90715 0.00001 0.00000 0.00005 0.00005 1.90720 A22 1.90175 0.00001 0.00000 0.00013 0.00013 1.90189 A23 1.90165 -0.00001 0.00000 -0.00012 -0.00012 1.90154 A24 1.85309 0.00000 0.00000 0.00006 0.00006 1.85316 A25 1.91663 0.00001 0.00000 0.00013 0.00013 1.91676 A26 1.93156 -0.00001 0.00000 -0.00007 -0.00007 1.93149 A27 2.06201 0.00000 0.00000 0.00004 0.00004 2.06204 A28 1.78731 -0.00000 0.00000 -0.00008 -0.00008 1.78723 A29 1.83029 -0.00001 0.00000 -0.00004 -0.00004 1.83025 A30 1.91355 0.00000 0.00000 0.00001 0.00001 1.91356 A31 2.13117 -0.00003 0.00000 -0.00032 -0.00032 2.13085 A32 2.08616 0.00001 0.00000 0.00002 0.00002 2.08618 A33 2.06548 0.00003 0.00000 0.00030 0.00030 2.06578 D1 0.00256 -0.00000 0.00000 -0.00002 -0.00002 0.00254 D2 3.13803 -0.00000 0.00000 -0.00004 -0.00004 3.13799 D3 -3.13321 0.00000 0.00000 -0.00000 -0.00000 -3.13321 D4 0.00226 -0.00000 0.00000 -0.00002 -0.00002 0.00224 D5 0.00106 0.00000 0.00000 0.00001 0.00001 0.00107 D6 -3.13382 0.00000 0.00000 -0.00000 -0.00000 -3.13382 D7 3.13684 -0.00000 0.00000 -0.00001 -0.00001 3.13683 D8 0.00197 -0.00000 0.00000 -0.00002 -0.00002 0.00194 D9 -0.00234 0.00000 0.00000 0.00002 0.00002 -0.00232 D10 3.13359 0.00000 0.00000 0.00000 0.00000 3.13359 D11 -3.13781 0.00000 0.00000 0.00004 0.00004 -3.13777 D12 -0.00188 0.00000 0.00000 0.00003 0.00003 -0.00186 D13 -0.00152 -0.00000 0.00000 -0.00000 -0.00000 -0.00152 D14 3.13389 -0.00000 0.00000 -0.00002 -0.00002 3.13387 D15 -3.13745 0.00000 0.00000 0.00001 0.00001 -3.13744 D16 -0.00205 0.00000 0.00000 -0.00000 -0.00000 -0.00205 D17 0.00502 -0.00000 0.00000 -0.00001 -0.00001 0.00501 D18 -3.10907 0.00000 0.00000 0.00003 0.00003 -3.10903 D19 -3.13039 -0.00000 0.00000 0.00001 0.00001 -3.13038 D20 0.03871 0.00000 0.00000 0.00005 0.00005 0.03876 D21 -0.00480 0.00000 0.00000 0.00001 0.00001 -0.00479 D22 3.13009 0.00000 0.00000 0.00002 0.00002 3.13011 D23 3.10930 -0.00000 0.00000 -0.00003 -0.00003 3.10927 D24 -0.03900 -0.00000 0.00000 -0.00002 -0.00002 -0.03902 D25 1.55497 -0.00001 0.00000 -0.00108 -0.00108 1.55390 D26 -2.59658 -0.00000 0.00000 -0.00099 -0.00099 -2.59758 D27 -0.57396 0.00000 0.00000 -0.00093 -0.00093 -0.57490 D28 -1.55836 -0.00001 0.00000 -0.00103 -0.00103 -1.55939 D29 0.57327 0.00000 0.00000 -0.00095 -0.00095 0.57233 D30 2.59589 0.00000 0.00000 -0.00089 -0.00089 2.59500 D31 0.98798 -0.00000 0.00000 -0.00009 -0.00009 0.98789 D32 -0.97260 -0.00000 0.00000 -0.00003 -0.00003 -0.97263 D33 3.08476 -0.00000 0.00000 -0.00002 -0.00002 3.08474 D34 -1.14854 0.00000 0.00000 -0.00006 -0.00006 -1.14860 D35 -3.10912 0.00000 0.00000 0.00000 0.00000 -3.10912 D36 0.94824 0.00000 0.00000 0.00001 0.00001 0.94825 D37 3.11996 -0.00000 0.00000 -0.00014 -0.00014 3.11981 D38 1.15938 -0.00000 0.00000 -0.00008 -0.00008 1.15930 D39 -1.06645 -0.00000 0.00000 -0.00007 -0.00007 -1.06652 D40 -0.13986 -0.00000 0.00000 0.00031 0.00031 -0.13955 D41 3.03139 -0.00000 0.00000 0.00036 0.00036 3.03175 D42 2.00110 0.00000 0.00000 0.00047 0.00047 2.00157 D43 -1.11084 0.00001 0.00000 0.00052 0.00052 -1.11032 D44 -2.37422 -0.00000 0.00000 0.00036 0.00036 -2.37386 D45 0.79703 0.00000 0.00000 0.00041 0.00041 0.79744 Item Value Threshold Converged? Maximum Force 0.000031 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.001707 0.001800 YES RMS Displacement 0.000582 0.001200 YES Predicted change in Energy=-2.098679D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3912 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3911 -DE/DX = 0.0 ! ! R3 R(1,16) 1.0839 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3911 -DE/DX = 0.0 ! ! R5 R(2,15) 1.0835 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3911 -DE/DX = 0.0 ! ! R7 R(3,14) 1.0839 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3967 -DE/DX = 0.0 ! ! R9 R(4,13) 1.0853 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3968 -DE/DX = 0.0 ! ! R11 R(5,8) 1.5113 -DE/DX = 0.0 ! ! R12 R(6,7) 1.0853 -DE/DX = 0.0 ! ! R13 R(8,9) 1.5423 -DE/DX = 0.0 ! ! R14 R(8,12) 1.0937 -DE/DX = 0.0 ! ! R15 R(8,17) 1.0939 -DE/DX = 0.0 ! ! R16 R(9,10) 1.1048 -DE/DX = 0.0 ! ! R17 R(9,11) 1.099 -DE/DX = 0.0 ! ! R18 R(9,18) 1.5536 -DE/DX = 0.0 ! ! R19 R(18,19) 1.1949 -DE/DX = 0.0 ! ! R20 R(18,20) 1.1938 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.1379 -DE/DX = 0.0 ! ! A2 A(2,1,16) 120.0535 -DE/DX = 0.0 ! ! A3 A(6,1,16) 119.8077 -DE/DX = 0.0 ! ! A4 A(1,2,3) 119.4517 -DE/DX = 0.0 ! ! A5 A(1,2,15) 120.2738 -DE/DX = 0.0 ! ! A6 A(3,2,15) 120.2736 -DE/DX = 0.0 ! ! A7 A(2,3,4) 120.1383 -DE/DX = 0.0 ! ! A8 A(2,3,14) 120.0523 -DE/DX = 0.0 ! ! A9 A(4,3,14) 119.8086 -DE/DX = 0.0 ! ! A10 A(3,4,5) 121.0673 -DE/DX = 0.0 ! ! A11 A(3,4,13) 119.5242 -DE/DX = 0.0 ! ! A12 A(5,4,13) 119.4075 -DE/DX = 0.0 ! ! A13 A(4,5,6) 118.1371 -DE/DX = 0.0 ! ! A14 A(4,5,8) 120.9423 -DE/DX = 0.0 ! ! A15 A(6,5,8) 120.9014 -DE/DX = 0.0 ! ! A16 A(1,6,5) 121.0668 -DE/DX = 0.0 ! ! A17 A(1,6,7) 119.5184 -DE/DX = 0.0 ! ! A18 A(5,6,7) 119.4137 -DE/DX = 0.0 ! ! A19 A(5,8,9) 113.7292 -DE/DX = 0.0 ! ! A20 A(5,8,12) 109.4702 -DE/DX = 0.0 ! ! A21 A(5,8,17) 109.2714 -DE/DX = 0.0 ! ! A22 A(9,8,12) 108.9624 -DE/DX = 0.0 ! ! A23 A(9,8,17) 108.9567 -DE/DX = 0.0 ! ! A24 A(12,8,17) 106.1745 -DE/DX = 0.0 ! ! A25 A(8,9,10) 109.8149 -DE/DX = 0.0 ! ! A26 A(8,9,11) 110.67 -DE/DX = 0.0 ! ! A27 A(8,9,18) 118.1442 -DE/DX = 0.0 ! ! A28 A(10,9,11) 102.4051 -DE/DX = 0.0 ! ! A29 A(10,9,18) 104.868 -DE/DX = 0.0 ! ! A30 A(11,9,18) 109.6382 -DE/DX = 0.0 ! ! A31 A(9,18,19) 122.1071 -DE/DX = 0.0 ! ! A32 A(9,18,20) 119.5283 -DE/DX = 0.0 ! ! A33 A(19,18,20) 118.3435 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.1468 -DE/DX = 0.0 ! ! D2 D(6,1,2,15) 179.7959 -DE/DX = 0.0 ! ! D3 D(16,1,2,3) -179.5195 -DE/DX = 0.0 ! ! D4 D(16,1,2,15) 0.1296 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.0608 -DE/DX = 0.0 ! ! D6 D(2,1,6,7) -179.5544 -DE/DX = 0.0 ! ! D7 D(16,1,6,5) 179.7279 -DE/DX = 0.0 ! ! D8 D(16,1,6,7) 0.1127 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -0.1339 -DE/DX = 0.0 ! ! D10 D(1,2,3,14) 179.5413 -DE/DX = 0.0 ! ! D11 D(15,2,3,4) -179.783 -DE/DX = 0.0 ! ! D12 D(15,2,3,14) -0.1078 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -0.0869 -DE/DX = 0.0 ! ! D14 D(2,3,4,13) 179.5586 -DE/DX = 0.0 ! ! D15 D(14,3,4,5) -179.7629 -DE/DX = 0.0 ! ! D16 D(14,3,4,13) -0.1175 -DE/DX = 0.0 ! ! D17 D(3,4,5,6) 0.2879 -DE/DX = 0.0 ! ! D18 D(3,4,5,8) -178.1363 -DE/DX = 0.0 ! ! D19 D(13,4,5,6) -179.358 -DE/DX = 0.0 ! ! D20 D(13,4,5,8) 2.2178 -DE/DX = 0.0 ! ! D21 D(4,5,6,1) -0.2748 -DE/DX = 0.0 ! ! D22 D(4,5,6,7) 179.3408 -DE/DX = 0.0 ! ! D23 D(8,5,6,1) 178.15 -DE/DX = 0.0 ! ! D24 D(8,5,6,7) -2.2343 -DE/DX = 0.0 ! ! D25 D(4,5,8,9) 89.0933 -DE/DX = 0.0 ! ! D26 D(4,5,8,12) -148.7733 -DE/DX = 0.0 ! ! D27 D(4,5,8,17) -32.8858 -DE/DX = 0.0 ! ! D28 D(6,5,8,9) -89.2872 -DE/DX = 0.0 ! ! D29 D(6,5,8,12) 32.8462 -DE/DX = 0.0 ! ! D30 D(6,5,8,17) 148.7337 -DE/DX = 0.0 ! ! D31 D(5,8,9,10) 56.6072 -DE/DX = 0.0 ! ! D32 D(5,8,9,11) -55.7257 -DE/DX = 0.0 ! ! D33 D(5,8,9,18) 176.7437 -DE/DX = 0.0 ! ! D34 D(12,8,9,10) -65.8064 -DE/DX = 0.0 ! ! D35 D(12,8,9,11) -178.1393 -DE/DX = 0.0 ! ! D36 D(12,8,9,18) 54.3301 -DE/DX = 0.0 ! ! D37 D(17,8,9,10) 178.7604 -DE/DX = 0.0 ! ! D38 D(17,8,9,11) 66.4275 -DE/DX = 0.0 ! ! D39 D(17,8,9,18) -61.1031 -DE/DX = 0.0 ! ! D40 D(8,9,18,19) -8.0136 -DE/DX = 0.0 ! ! D41 D(8,9,18,20) 173.6858 -DE/DX = 0.0 ! ! D42 D(10,9,18,19) 114.6545 -DE/DX = 0.0 ! ! D43 D(10,9,18,20) -63.6462 -DE/DX = 0.0 ! ! D44 D(11,9,18,19) -136.0328 -DE/DX = 0.0 ! ! D45 D(11,9,18,20) 45.6665 -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 0.109736D+00 0.278922D+00 0.930383D+00 x -0.863831D-01 -0.219564D+00 -0.732387D+00 y -0.368958D-01 -0.937799D-01 -0.312816D+00 z 0.567336D-01 0.144202D+00 0.481007D+00 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 0.107848D+03 0.159814D+02 0.177818D+02 aniso 0.558324D+02 0.827351D+01 0.920552D+01 xx 0.129999D+03 0.192639D+02 0.214340D+02 yx -0.848853D+01 -0.125787D+01 -0.139957D+01 yy 0.789556D+02 0.117000D+02 0.130180D+02 zx -0.164424D+02 -0.243652D+01 -0.271099D+01 zy 0.335083D+01 0.496542D+00 0.552477D+00 zz 0.114590D+03 0.169804D+02 0.188933D+02 ---------------------------------------------------------------------- Dipole orientation: 6 -0.04222410 0.09773748 -0.01184616 6 2.05147840 0.90646393 1.35694286 6 4.42937116 0.84640400 0.23771012 6 4.70590218 -0.02118391 -2.22834935 6 2.62303605 -0.84735365 -3.62319967 6 0.24665050 -0.76823492 -2.47695216 1 -1.40155493 -1.38172662 -3.53215829 6 2.93990535 -1.86261952 -6.27369977 6 3.43090859 -4.73353484 -6.37904354 1 1.88454800 -5.75186532 -5.41437545 1 5.08379398 -5.23734865 -5.22689779 1 1.25143202 -1.42882691 -7.38404079 1 6.56786280 -0.04717107 -3.08778214 1 6.07126219 1.48537394 1.28244422 1 1.83040901 1.58762415 3.27513142 1 -1.90560664 0.15047360 0.83703872 1 4.50555655 -0.87917362 -7.19839016 5 3.64127365 -6.00665420 -9.01615437 1 3.17518808 -4.89559819 -10.92581753 1 4.23168747 -8.17926453 -9.15796230 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.109736D+00 0.278922D+00 0.930383D+00 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.109736D+00 0.278922D+00 0.930383D+00 Dipole polarizability, Alpha (dipole orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.107848D+03 0.159814D+02 0.177818D+02 aniso 0.558324D+02 0.827351D+01 0.920552D+01 xx 0.104416D+03 0.154728D+02 0.172159D+02 yx 0.490826D+00 0.727328D-01 0.809262D-01 yy 0.912933D+02 0.135283D+02 0.150522D+02 zx -0.477191D+01 -0.707124D+00 -0.786781D+00 zy 0.259501D+02 0.384541D+01 0.427860D+01 zz 0.127835D+03 0.189432D+02 0.210772D+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,-0.0173059 12,0.0538723202,-0.0034402905\C,-0.0067908984,0.0131014153,1.387086103 2\C,1.2093080016,-0.0367171936,2.0607361079\C,2.4032350914,-0.04837837 55,1.3468909499\C,2.4085786723,-0.0125138096,-0.0493549136\C,1.1799386 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QUANTUM MECHANICS IS BOHRING -- M.S. GORDON Job cpu time: 0 days 0 hours 52 minutes 41.1 seconds. Elapsed time: 0 days 0 hours 3 minutes 19.2 seconds. File lengths (MBytes): RWF= 158 Int= 0 D2E= 0 Chk= 9 Scr= 1 Normal termination of Gaussian 16 at Wed Sep 2 04:34:51 2026.