Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/262224/Gau-199803.inp" -scrdir="/scratch/webmo-1704971/262224/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 199804. 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 23-May-2025 ****************************************** %NProcShared=16 Will use up to 16 processors via shared memory. %Mem=88GB ------------------------------- #N B3LYP/6-311+G(2d,p) OPT FREQ ------------------------------- 1/18=20,19=15,26=3,38=1/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ----------------------------------------- C6H15B (R)-(3,3-dimethylbutan-2-yl)borane ----------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 H 4 B4 3 A3 2 D2 0 H 4 B5 3 A4 2 D3 0 H 4 B6 3 A5 2 D4 0 C 3 B7 2 A6 1 D5 0 H 8 B8 3 A7 2 D6 0 H 8 B9 3 A8 2 D7 0 H 8 B10 3 A9 2 D8 0 C 3 B11 2 A10 1 D9 0 H 12 B12 3 A11 2 D10 0 H 12 B13 3 A12 2 D11 0 H 12 B14 3 A13 2 D12 0 B 2 B15 1 A14 3 D13 0 H 16 B16 2 A15 1 D14 0 H 16 B17 2 A16 1 D15 0 H 2 B18 1 A17 3 D16 0 H 1 B19 2 A18 3 D17 0 H 1 B20 2 A19 3 D18 0 H 1 B21 2 A20 3 D19 0 Variables: B1 1.54 B2 1.54 B3 1.54 B4 1.09 B5 1.09 B6 1.09 B7 1.54 B8 1.09 B9 1.09 B10 1.09 B11 1.54 B12 1.09 B13 1.09 B14 1.09 B15 1.57 B16 1.12 B17 1.12 B18 1.09 B19 1.09 B20 1.09 B21 1.09 A1 109.47122 A2 109.47122 A3 109.47122 A4 109.47122 A5 109.47122 A6 109.47122 A7 109.47122 A8 109.47122 A9 109.47122 A10 109.47122 A11 109.47122 A12 109.47122 A13 109.47122 A14 109.47122 A15 120. A16 120. A17 109.47122 A18 109.47122 A19 109.47122 A20 109.47122 D1 -60. D2 -180. D3 -60. D4 60. D5 180. D6 180. D7 -60. D8 60. D9 60. D10 180. D11 -60. D12 60. D13 -120. D14 158.69788 D15 -21.30212 D16 120. D17 -60. D18 60. D19 180. 18 tetrahedral angles replaced. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.54 estimate D2E/DX2 ! ! R2 R(1,20) 1.09 estimate D2E/DX2 ! ! R3 R(1,21) 1.09 estimate D2E/DX2 ! ! R4 R(1,22) 1.09 estimate D2E/DX2 ! ! R5 R(2,3) 1.54 estimate D2E/DX2 ! ! R6 R(2,16) 1.57 estimate D2E/DX2 ! ! R7 R(2,19) 1.09 estimate D2E/DX2 ! ! R8 R(3,4) 1.54 estimate D2E/DX2 ! ! R9 R(3,8) 1.54 estimate D2E/DX2 ! ! R10 R(3,12) 1.54 estimate D2E/DX2 ! ! R11 R(4,5) 1.09 estimate D2E/DX2 ! ! R12 R(4,6) 1.09 estimate D2E/DX2 ! ! R13 R(4,7) 1.09 estimate D2E/DX2 ! ! R14 R(8,9) 1.09 estimate D2E/DX2 ! ! R15 R(8,10) 1.09 estimate D2E/DX2 ! ! R16 R(8,11) 1.09 estimate D2E/DX2 ! ! R17 R(12,13) 1.09 estimate D2E/DX2 ! ! R18 R(12,14) 1.09 estimate D2E/DX2 ! ! R19 R(12,15) 1.09 estimate D2E/DX2 ! ! R20 R(16,17) 1.12 estimate D2E/DX2 ! ! R21 R(16,18) 1.12 estimate D2E/DX2 ! ! A1 A(2,1,20) 109.4712 estimate D2E/DX2 ! ! A2 A(2,1,21) 109.4712 estimate D2E/DX2 ! ! A3 A(2,1,22) 109.4712 estimate D2E/DX2 ! ! A4 A(20,1,21) 109.4712 estimate D2E/DX2 ! ! A5 A(20,1,22) 109.4712 estimate D2E/DX2 ! ! A6 A(21,1,22) 109.4712 estimate D2E/DX2 ! ! A7 A(1,2,3) 109.4712 estimate D2E/DX2 ! ! A8 A(1,2,16) 109.4712 estimate D2E/DX2 ! ! A9 A(1,2,19) 109.4712 estimate D2E/DX2 ! ! A10 A(3,2,16) 109.4712 estimate D2E/DX2 ! ! A11 A(3,2,19) 109.4712 estimate D2E/DX2 ! ! A12 A(16,2,19) 109.4712 estimate D2E/DX2 ! ! A13 A(2,3,4) 109.4712 estimate D2E/DX2 ! ! A14 A(2,3,8) 109.4712 estimate D2E/DX2 ! ! A15 A(2,3,12) 109.4712 estimate D2E/DX2 ! ! A16 A(4,3,8) 109.4712 estimate D2E/DX2 ! ! A17 A(4,3,12) 109.4712 estimate D2E/DX2 ! ! A18 A(8,3,12) 109.4712 estimate D2E/DX2 ! ! A19 A(3,4,5) 109.4712 estimate D2E/DX2 ! ! A20 A(3,4,6) 109.4712 estimate D2E/DX2 ! ! A21 A(3,4,7) 109.4712 estimate D2E/DX2 ! ! A22 A(5,4,6) 109.4712 estimate D2E/DX2 ! ! A23 A(5,4,7) 109.4712 estimate D2E/DX2 ! ! A24 A(6,4,7) 109.4712 estimate D2E/DX2 ! ! A25 A(3,8,9) 109.4712 estimate D2E/DX2 ! ! A26 A(3,8,10) 109.4712 estimate D2E/DX2 ! ! A27 A(3,8,11) 109.4712 estimate D2E/DX2 ! ! A28 A(9,8,10) 109.4712 estimate D2E/DX2 ! ! A29 A(9,8,11) 109.4712 estimate D2E/DX2 ! ! A30 A(10,8,11) 109.4712 estimate D2E/DX2 ! ! A31 A(3,12,13) 109.4712 estimate D2E/DX2 ! ! A32 A(3,12,14) 109.4712 estimate D2E/DX2 ! ! A33 A(3,12,15) 109.4712 estimate D2E/DX2 ! ! A34 A(13,12,14) 109.4712 estimate D2E/DX2 ! ! A35 A(13,12,15) 109.4712 estimate D2E/DX2 ! ! A36 A(14,12,15) 109.4712 estimate D2E/DX2 ! ! A37 A(2,16,17) 120.0 estimate D2E/DX2 ! ! A38 A(2,16,18) 120.0 estimate D2E/DX2 ! ! A39 A(17,16,18) 120.0 estimate D2E/DX2 ! ! D1 D(20,1,2,3) -60.0 estimate D2E/DX2 ! ! D2 D(20,1,2,16) 180.0 estimate D2E/DX2 ! ! D3 D(20,1,2,19) 60.0 estimate D2E/DX2 ! ! D4 D(21,1,2,3) 60.0 estimate D2E/DX2 ! ! D5 D(21,1,2,16) -60.0 estimate D2E/DX2 ! ! D6 D(21,1,2,19) 180.0 estimate D2E/DX2 ! ! D7 D(22,1,2,3) 180.0 estimate D2E/DX2 ! ! D8 D(22,1,2,16) 60.0 estimate D2E/DX2 ! ! D9 D(22,1,2,19) -60.0 estimate D2E/DX2 ! ! D10 D(1,2,3,4) -60.0 estimate D2E/DX2 ! ! D11 D(1,2,3,8) 180.0 estimate D2E/DX2 ! ! D12 D(1,2,3,12) 60.0 estimate D2E/DX2 ! ! D13 D(16,2,3,4) 60.0 estimate D2E/DX2 ! ! D14 D(16,2,3,8) -60.0 estimate D2E/DX2 ! ! D15 D(16,2,3,12) 180.0 estimate D2E/DX2 ! ! D16 D(19,2,3,4) 180.0 estimate D2E/DX2 ! ! D17 D(19,2,3,8) 60.0 estimate D2E/DX2 ! ! D18 D(19,2,3,12) -60.0 estimate D2E/DX2 ! ! D19 D(1,2,16,17) 158.6979 estimate D2E/DX2 ! ! D20 D(1,2,16,18) -21.3021 estimate D2E/DX2 ! ! D21 D(3,2,16,17) 38.6979 estimate D2E/DX2 ! ! D22 D(3,2,16,18) -141.3021 estimate D2E/DX2 ! ! D23 D(19,2,16,17) -81.3021 estimate D2E/DX2 ! ! D24 D(19,2,16,18) 98.6979 estimate D2E/DX2 ! ! D25 D(2,3,4,5) 180.0 estimate D2E/DX2 ! ! D26 D(2,3,4,6) -60.0 estimate D2E/DX2 ! ! D27 D(2,3,4,7) 60.0 estimate D2E/DX2 ! ! D28 D(8,3,4,5) -60.0 estimate D2E/DX2 ! ! D29 D(8,3,4,6) 60.0 estimate D2E/DX2 ! ! D30 D(8,3,4,7) 180.0 estimate D2E/DX2 ! ! D31 D(12,3,4,5) 60.0 estimate D2E/DX2 ! ! D32 D(12,3,4,6) 180.0 estimate D2E/DX2 ! ! D33 D(12,3,4,7) -60.0 estimate D2E/DX2 ! ! D34 D(2,3,8,9) 180.0 estimate D2E/DX2 ! ! D35 D(2,3,8,10) -60.0 estimate D2E/DX2 ! ! D36 D(2,3,8,11) 60.0 estimate D2E/DX2 ! ! D37 D(4,3,8,9) 60.0 estimate D2E/DX2 ! ! D38 D(4,3,8,10) 180.0 estimate D2E/DX2 ! ! D39 D(4,3,8,11) -60.0 estimate D2E/DX2 ! ! D40 D(12,3,8,9) -60.0 estimate D2E/DX2 ! ! D41 D(12,3,8,10) 60.0 estimate D2E/DX2 ! ! D42 D(12,3,8,11) 180.0 estimate D2E/DX2 ! ! D43 D(2,3,12,13) 180.0 estimate D2E/DX2 ! ! D44 D(2,3,12,14) -60.0 estimate D2E/DX2 ! ! D45 D(2,3,12,15) 60.0 estimate D2E/DX2 ! ! D46 D(4,3,12,13) -60.0 estimate D2E/DX2 ! ! D47 D(4,3,12,14) 60.0 estimate D2E/DX2 ! ! D48 D(4,3,12,15) 180.0 estimate D2E/DX2 ! ! D49 D(8,3,12,13) 60.0 estimate D2E/DX2 ! ! D50 D(8,3,12,14) 180.0 estimate D2E/DX2 ! ! D51 D(8,3,12,15) -60.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 121 maximum allowed number of steps= 132. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.540000 3 6 0 1.451926 0.000000 2.053333 4 6 0 2.177889 -1.257405 1.540000 5 1 0 3.205551 -1.257405 1.903333 6 1 0 1.664058 -2.147386 1.903333 7 1 0 2.177889 -1.257405 0.450000 8 6 0 1.451926 0.000000 3.593333 9 1 0 2.479588 0.000000 3.956667 10 1 0 0.938095 0.889981 3.956667 11 1 0 0.938095 -0.889981 3.956667 12 6 0 2.177889 1.257405 1.540000 13 1 0 3.205551 1.257405 1.903333 14 1 0 2.177889 1.257405 0.450000 15 1 0 1.664058 2.147386 1.903333 16 5 0 -0.740105 -1.281900 2.063333 17 1 0 -0.548318 -1.654452 3.101997 18 1 0 -1.459865 -1.823823 1.398003 19 1 0 -0.513831 0.889981 1.903333 20 1 0 0.513831 0.889981 -0.363333 21 1 0 0.513831 -0.889981 -0.363333 22 1 0 -1.027662 0.000000 -0.363333 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.540000 0.000000 3 C 2.514809 1.540000 0.000000 4 C 2.948875 2.514809 1.540000 0.000000 5 H 3.934374 3.462461 2.163046 1.090000 0.000000 6 H 3.317082 2.740870 2.163046 1.090000 1.779963 7 H 2.554754 2.740870 2.163046 1.090000 1.779963 8 C 3.875582 2.514809 1.540000 2.514809 2.740870 9 H 4.669429 3.462461 2.163046 2.740870 2.514809 10 H 4.162607 2.740870 2.163046 3.462461 3.737486 11 H 4.162607 2.740870 2.163046 2.740870 3.080996 12 C 2.948875 2.514809 1.540000 2.514809 2.740870 13 H 3.934374 3.462461 2.163046 2.740870 2.514809 14 H 2.554754 2.740870 2.163046 2.740870 3.080996 15 H 3.317082 2.740870 2.163046 3.462461 3.737486 16 B 2.539363 1.570000 2.539363 2.964653 3.948975 17 H 3.558125 2.340449 2.799622 3.166968 3.960552 18 H 2.722489 2.340449 3.497759 3.684324 4.726763 19 H 2.163046 1.090000 2.163046 3.462461 4.294772 20 H 1.090000 2.163046 2.740870 3.317082 4.122426 21 H 1.090000 2.163046 2.740870 2.554754 3.538097 22 H 1.090000 2.163046 3.462461 3.934374 4.963762 6 7 8 9 10 6 H 0.000000 7 H 1.779963 0.000000 8 C 2.740870 3.462461 0.000000 9 H 3.080996 3.737486 1.090000 0.000000 10 H 3.737486 4.294772 1.090000 1.779963 0.000000 11 H 2.514809 3.737486 1.090000 1.779963 1.779963 12 C 3.462461 2.740870 2.514809 2.740870 2.740870 13 H 3.737486 3.080996 2.740870 2.514809 3.080995 14 H 3.737486 2.514809 3.462461 3.737486 3.737486 15 H 4.294772 3.737486 2.740870 3.080996 2.514809 16 B 2.560208 3.334387 2.964653 3.948975 3.334387 17 H 2.564057 3.823996 2.641893 3.554699 3.068228 18 H 3.181029 3.801683 4.077295 5.039085 4.434152 19 H 3.737486 3.737486 2.740870 3.737486 2.514809 20 H 3.960606 2.835819 4.162607 4.828941 4.340783 21 H 2.835819 1.888280 4.162607 4.828941 4.691553 22 H 4.122426 3.538097 4.669429 5.564459 4.828941 11 12 13 14 15 11 H 0.000000 12 C 3.462461 0.000000 13 H 3.737486 1.090000 0.000000 14 H 4.294772 1.090000 1.779963 0.000000 15 H 3.737486 1.090000 1.779963 1.779963 0.000000 16 B 2.560208 3.903413 4.694877 4.191133 4.191133 17 H 1.877312 4.283801 4.899718 4.790011 4.559098 18 H 3.628916 4.769422 5.613860 4.860651 5.077869 19 H 3.080996 2.740870 3.737486 3.080996 2.514809 20 H 4.691553 2.554754 3.538097 1.888280 2.835819 21 H 4.340783 3.317082 4.122426 2.835819 3.960606 22 H 4.828941 3.934374 4.963762 3.538097 4.122426 16 17 18 19 20 16 B 0.000000 17 H 1.120000 0.000000 18 H 1.120000 1.939897 0.000000 19 H 2.189490 2.812850 2.918060 0.000000 20 H 3.489718 4.428410 3.789791 2.488748 0.000000 21 H 2.759469 3.704199 2.805324 3.059760 1.779963 22 H 2.759469 3.869819 2.572049 2.488748 1.779963 21 22 21 H 0.000000 22 H 1.779963 0.000000 Stoichiometry C6H15B Framework group C1[X(C6H15B)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.750003 -0.995858 -0.048217 2 6 0 -0.849278 0.141816 -0.563960 3 6 0 0.573230 -0.034290 -0.000883 4 6 0 0.524955 0.006604 1.537817 5 1 0 1.531795 -0.118043 1.936359 6 1 0 0.121471 0.965433 1.863316 7 1 0 -0.112572 -0.798633 1.902857 8 6 0 1.473955 1.103384 -0.516626 9 1 0 2.480796 0.978737 -0.118084 10 1 0 1.508124 1.074439 -1.605706 11 1 0 1.070472 2.062212 -0.191128 12 6 0 1.143289 -1.388966 -0.460761 13 1 0 2.150130 -1.513612 -0.062219 14 1 0 0.505763 -2.194203 -0.095721 15 1 0 1.177458 -1.417910 -1.549841 16 5 0 -1.430442 1.522881 -0.095123 17 1 0 -0.766303 2.423583 -0.049808 18 1 0 -2.509170 1.607397 0.194018 19 1 0 -0.815109 0.112871 -1.653040 20 1 0 -1.346520 -1.954687 -0.373715 21 1 0 -1.784172 -0.966914 1.040863 22 1 0 -2.756843 -0.871212 -0.446759 --------------------------------------------------------------------- Rotational constants (GHZ): 3.0670657 2.3608771 1.9268872 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 293 symmetry adapted cartesian basis functions of A symmetry. There are 279 symmetry adapted basis functions of A symmetry. 279 basis functions, 414 primitive gaussians, 293 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 326.0000330441 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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= 279 RedAO= T EigKep= 1.12D-05 NBF= 279 NBsUse= 279 1.00D-06 EigRej= -1.00D+00 NBFU= 279 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) = -262.568323485 A.U. after 12 cycles NFock= 12 Conv=0.62D-08 -V/T= 2.0038 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.17865 -10.15846 -10.15261 -10.15211 -10.14964 Alpha occ. eigenvalues -- -10.14830 -6.72743 -0.83302 -0.73825 -0.69115 Alpha occ. eigenvalues -- -0.68723 -0.62528 -0.53749 -0.49794 -0.47260 Alpha occ. eigenvalues -- -0.44633 -0.43809 -0.43124 -0.40366 -0.38598 Alpha occ. eigenvalues -- -0.38057 -0.37377 -0.36170 -0.34340 -0.34271 Alpha occ. eigenvalues -- -0.31976 -0.30339 -0.28805 Alpha virt. eigenvalues -- -0.05846 0.00085 0.01908 0.02067 0.02363 Alpha virt. eigenvalues -- 0.03875 0.04529 0.04936 0.05295 0.05513 Alpha virt. eigenvalues -- 0.07483 0.07743 0.08240 0.08376 0.08801 Alpha virt. eigenvalues -- 0.09433 0.09584 0.10611 0.12121 0.12736 Alpha virt. eigenvalues -- 0.12931 0.13201 0.13418 0.14655 0.16304 Alpha virt. eigenvalues -- 0.16832 0.18164 0.18373 0.19080 0.19727 Alpha virt. eigenvalues -- 0.20537 0.21039 0.21254 0.22037 0.22535 Alpha virt. eigenvalues -- 0.23248 0.23556 0.24404 0.25198 0.25909 Alpha virt. eigenvalues -- 0.26901 0.27160 0.27856 0.28323 0.28579 Alpha virt. eigenvalues -- 0.29282 0.30241 0.31528 0.32269 0.37545 Alpha virt. eigenvalues -- 0.38749 0.39867 0.40862 0.42272 0.42379 Alpha virt. eigenvalues -- 0.43008 0.44129 0.45537 0.47091 0.47674 Alpha virt. eigenvalues -- 0.49143 0.49662 0.50628 0.52791 0.54242 Alpha virt. eigenvalues -- 0.55180 0.56332 0.56716 0.58096 0.58769 Alpha virt. eigenvalues -- 0.60125 0.60860 0.61655 0.62147 0.63911 Alpha virt. eigenvalues -- 0.64348 0.64500 0.65106 0.65459 0.66015 Alpha virt. eigenvalues -- 0.67867 0.69248 0.70818 0.71851 0.73933 Alpha virt. eigenvalues -- 0.74570 0.75156 0.75627 0.76849 0.78906 Alpha virt. eigenvalues -- 0.80609 0.81399 0.84448 0.86537 0.87891 Alpha virt. eigenvalues -- 0.91971 0.94635 0.95934 0.98121 0.99033 Alpha virt. eigenvalues -- 1.00833 1.02999 1.04822 1.05909 1.08946 Alpha virt. eigenvalues -- 1.10128 1.12737 1.14860 1.17076 1.17809 Alpha virt. eigenvalues -- 1.19269 1.23063 1.23641 1.24217 1.26554 Alpha virt. eigenvalues -- 1.27057 1.28065 1.30343 1.31098 1.35541 Alpha virt. eigenvalues -- 1.38693 1.39761 1.41466 1.45951 1.48772 Alpha virt. eigenvalues -- 1.50012 1.50207 1.53809 1.55441 1.56485 Alpha virt. eigenvalues -- 1.58379 1.59634 1.68477 1.75037 1.77018 Alpha virt. eigenvalues -- 1.81368 1.83811 1.84629 1.87230 1.89473 Alpha virt. eigenvalues -- 1.90514 1.93236 1.93711 1.94776 1.98167 Alpha virt. eigenvalues -- 1.98425 2.01631 2.02081 2.04970 2.06825 Alpha virt. eigenvalues -- 2.08784 2.11556 2.15521 2.18213 2.21097 Alpha virt. eigenvalues -- 2.23163 2.24209 2.25915 2.28205 2.29238 Alpha virt. eigenvalues -- 2.32572 2.33182 2.33294 2.35348 2.36341 Alpha virt. eigenvalues -- 2.37004 2.37658 2.38725 2.40141 2.41483 Alpha virt. eigenvalues -- 2.42057 2.43567 2.44260 2.46054 2.47593 Alpha virt. eigenvalues -- 2.48765 2.51953 2.53036 2.57431 2.65524 Alpha virt. eigenvalues -- 2.67467 2.70471 2.71226 2.75271 2.77649 Alpha virt. eigenvalues -- 2.78523 2.81682 2.85337 2.86248 2.88818 Alpha virt. eigenvalues -- 2.94971 2.96016 2.97851 3.03983 3.05720 Alpha virt. eigenvalues -- 3.13695 3.19345 3.19780 3.22630 3.23642 Alpha virt. eigenvalues -- 3.24154 3.28464 3.29417 3.32629 3.34676 Alpha virt. eigenvalues -- 3.37240 3.38449 3.39327 3.48346 3.49303 Alpha virt. eigenvalues -- 3.53289 3.56057 3.57260 3.59722 3.62033 Alpha virt. eigenvalues -- 3.63569 3.65773 3.67072 3.69233 3.70793 Alpha virt. eigenvalues -- 3.73743 3.75270 3.77854 3.80454 3.86999 Alpha virt. eigenvalues -- 3.88854 3.91536 3.94365 4.01972 4.04083 Alpha virt. eigenvalues -- 4.06096 4.16976 4.24046 4.24940 4.25531 Alpha virt. eigenvalues -- 4.26249 4.28094 4.34625 4.36030 4.37749 Alpha virt. eigenvalues -- 4.46455 4.51651 4.52757 4.55252 14.81378 Alpha virt. eigenvalues -- 23.80647 23.94581 24.00957 24.06161 24.08477 Alpha virt. eigenvalues -- 24.11316 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.196192 0.095551 0.092467 -0.045583 0.003884 -0.007171 2 C 0.095551 5.730206 -0.044451 -0.016582 0.022490 -0.005739 3 C 0.092467 -0.044451 5.169813 0.261217 -0.011906 -0.013078 4 C -0.045583 -0.016582 0.261217 5.275532 0.415825 0.384054 5 H 0.003884 0.022490 -0.011906 0.415825 0.549894 -0.026925 6 H -0.007171 -0.005739 -0.013078 0.384054 -0.026925 0.562679 7 H -0.012141 -0.003646 -0.022522 0.386985 -0.027415 -0.030124 8 C -0.088404 0.106646 0.040875 -0.088820 -0.028798 -0.008285 9 H -0.000326 0.024528 -0.022550 -0.020860 0.002774 -0.000132 10 H 0.001161 -0.025592 0.001429 0.031973 -0.000025 -0.000109 11 H -0.000734 -0.020271 -0.004053 -0.022908 -0.000340 0.001673 12 C -0.016184 -0.003215 0.148980 -0.085516 -0.020436 0.025443 13 H 0.007148 0.017420 -0.018343 -0.020258 0.002268 0.000049 14 H -0.004889 -0.015103 -0.019472 -0.018695 -0.000102 -0.000111 15 H -0.008513 -0.008677 0.000705 0.024080 -0.000015 -0.000497 16 B -0.013750 0.241748 0.012782 0.002885 0.000614 0.003261 17 H -0.012112 -0.071418 0.023180 0.007875 0.000025 -0.002914 18 H 0.042560 -0.127647 0.019833 -0.007113 0.000038 0.000129 19 H -0.016453 0.329531 0.029426 0.001525 -0.000230 0.000029 20 H 0.428133 -0.047811 0.006497 -0.006842 -0.000160 0.000155 21 H 0.425989 -0.056668 0.018904 -0.021736 0.000332 0.000279 22 H 0.439884 -0.068842 0.005333 0.005678 0.000013 -0.000074 7 8 9 10 11 12 1 C -0.012141 -0.088404 -0.000326 0.001161 -0.000734 -0.016184 2 C -0.003646 0.106646 0.024528 -0.025592 -0.020271 -0.003215 3 C -0.022522 0.040875 -0.022550 0.001429 -0.004053 0.148980 4 C 0.386985 -0.088820 -0.020860 0.031973 -0.022908 -0.085516 5 H -0.027415 -0.028798 0.002774 -0.000025 -0.000340 -0.020436 6 H -0.030124 -0.008285 -0.000132 -0.000109 0.001673 0.025443 7 H 0.572814 0.028464 0.000095 -0.000508 -0.000150 -0.004433 8 C 0.028464 5.425285 0.410632 0.392946 0.398689 -0.050570 9 H 0.000095 0.410632 0.567092 -0.029180 -0.030082 -0.017942 10 H -0.000508 0.392946 -0.029180 0.567313 -0.028228 -0.028067 11 H -0.000150 0.398689 -0.030082 -0.028228 0.565001 0.029869 12 C -0.004433 -0.050570 -0.017942 -0.028067 0.029869 5.318497 13 H 0.000040 -0.027711 0.002085 0.000005 -0.000029 0.420210 14 H 0.001401 0.028462 -0.000007 -0.000045 -0.000515 0.405552 15 H -0.000113 -0.014493 -0.000157 0.001519 -0.000038 0.382572 16 B -0.002293 -0.053316 0.001622 -0.000107 -0.005256 -0.025012 17 H 0.000266 -0.020609 0.000548 0.000411 -0.004732 -0.010281 18 H 0.000020 -0.002375 -0.000007 -0.000051 0.000223 0.004463 19 H -0.000288 -0.011299 -0.000052 0.002313 -0.000353 -0.016861 20 H -0.000437 0.001064 -0.000019 -0.000004 0.000035 -0.014549 21 H -0.001598 0.001606 -0.000014 0.000008 -0.000004 -0.006277 22 H 0.000567 0.001102 0.000021 -0.000028 -0.000025 0.002622 13 14 15 16 17 18 1 C 0.007148 -0.004889 -0.008513 -0.013750 -0.012112 0.042560 2 C 0.017420 -0.015103 -0.008677 0.241748 -0.071418 -0.127647 3 C -0.018343 -0.019472 0.000705 0.012782 0.023180 0.019833 4 C -0.020258 -0.018695 0.024080 0.002885 0.007875 -0.007113 5 H 0.002268 -0.000102 -0.000015 0.000614 0.000025 0.000038 6 H 0.000049 -0.000111 -0.000497 0.003261 -0.002914 0.000129 7 H 0.000040 0.001401 -0.000113 -0.002293 0.000266 0.000020 8 C -0.027711 0.028462 -0.014493 -0.053316 -0.020609 -0.002375 9 H 0.002085 -0.000007 -0.000157 0.001622 0.000548 -0.000007 10 H 0.000005 -0.000045 0.001519 -0.000107 0.000411 -0.000051 11 H -0.000029 -0.000515 -0.000038 -0.005256 -0.004732 0.000223 12 C 0.420210 0.405552 0.382572 -0.025012 -0.010281 0.004463 13 H 0.561367 -0.028955 -0.028674 -0.000760 -0.000002 0.000014 14 H -0.028955 0.579891 -0.030907 -0.002623 -0.000001 -0.000019 15 H -0.028674 -0.030907 0.565522 0.001044 0.000033 -0.000001 16 B -0.000760 -0.002623 0.001044 3.767941 0.474425 0.470482 17 H -0.000002 -0.000001 0.000033 0.474425 0.668448 -0.016709 18 H 0.000014 -0.000019 -0.000001 0.470482 -0.016709 0.642757 19 H 0.000204 -0.000690 0.002242 -0.023588 0.001536 0.003445 20 H 0.000286 -0.001822 0.000335 0.008930 -0.000334 0.000258 21 H -0.000099 -0.000582 0.000108 -0.002157 0.000362 0.000138 22 H 0.000017 0.000371 -0.000120 -0.010271 0.000386 -0.000087 19 20 21 22 1 C -0.016453 0.428133 0.425989 0.439884 2 C 0.329531 -0.047811 -0.056668 -0.068842 3 C 0.029426 0.006497 0.018904 0.005333 4 C 0.001525 -0.006842 -0.021736 0.005678 5 H -0.000230 -0.000160 0.000332 0.000013 6 H 0.000029 0.000155 0.000279 -0.000074 7 H -0.000288 -0.000437 -0.001598 0.000567 8 C -0.011299 0.001064 0.001606 0.001102 9 H -0.000052 -0.000019 -0.000014 0.000021 10 H 0.002313 -0.000004 0.000008 -0.000028 11 H -0.000353 0.000035 -0.000004 -0.000025 12 C -0.016861 -0.014549 -0.006277 0.002622 13 H 0.000204 0.000286 -0.000099 0.000017 14 H -0.000690 -0.001822 -0.000582 0.000371 15 H 0.002242 0.000335 0.000108 -0.000120 16 B -0.023588 0.008930 -0.002157 -0.010271 17 H 0.001536 -0.000334 0.000362 0.000386 18 H 0.003445 0.000258 0.000138 -0.000087 19 H 0.603697 -0.010034 0.008146 -0.003046 20 H -0.010034 0.595071 -0.036435 -0.029120 21 H 0.008146 -0.036435 0.585599 -0.026233 22 H -0.003046 -0.029120 -0.026233 0.561815 Mulliken charges: 1 1 C -0.506708 2 C -0.052455 3 C 0.324933 4 C -0.442716 5 H 0.118195 6 H 0.117408 7 H 0.115018 8 C -0.441091 9 H 0.111934 10 H 0.112866 11 H 0.122226 12 C -0.438867 13 H 0.113717 14 H 0.108863 15 H 0.114043 16 B 0.153402 17 H -0.038383 18 H -0.030353 19 H 0.100799 20 H 0.106801 21 H 0.110331 22 H 0.120035 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.169541 2 C 0.048344 3 C 0.324933 4 C -0.092095 8 C -0.094065 12 C -0.102243 16 B 0.084666 Electronic spatial extent (au): = 834.4638 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1950 Y= -0.2874 Z= -0.1596 Tot= 0.3822 Quadrupole moment (field-independent basis, Debye-Ang): XX= -50.7570 YY= -51.2375 ZZ= -47.6814 XY= 0.2786 XZ= 1.0404 YZ= -0.4108 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.8651 YY= -1.3455 ZZ= 2.2106 XY= 0.2786 XZ= 1.0404 YZ= -0.4108 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 11.4965 YYY= -9.9596 ZZZ= -3.7041 XYY= 2.9430 XXY= -4.0158 XXZ= -0.1338 XZZ= -0.1297 YZZ= -1.0873 YYZ= 0.1882 XYZ= 1.2834 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -575.1664 YYYY= -441.7867 ZZZZ= -253.1711 XXXY= 10.9882 XXXZ= 12.6725 YYYX= 15.9332 YYYZ= -1.8600 ZZZX= -1.2979 ZZZY= -0.7479 XXYY= -179.2715 XXZZ= -134.0586 YYZZ= -111.7048 XXYZ= -2.9087 YYXZ= 4.0738 ZZXY= 0.9868 N-N= 3.260000330441D+02 E-N=-1.258880969603D+03 KE= 2.615695838908D+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 -0.009238263 0.008377474 0.004058337 2 6 0.002170155 -0.022848473 -0.011747143 3 6 0.005784411 0.008076818 0.009026354 4 6 -0.001455241 0.009582299 0.002461776 5 1 0.001532052 -0.003608255 -0.000661392 6 1 0.002050603 -0.005438097 -0.000366290 7 1 0.005348454 -0.004705699 0.001913458 8 6 0.004032778 -0.001071072 -0.008183458 9 1 0.000724330 0.000954151 0.003875415 10 1 -0.000262457 0.000748517 0.003998553 11 1 0.004046318 0.004007926 0.005166292 12 6 -0.000439246 -0.008464067 0.003866955 13 1 0.002377133 0.003372868 -0.001026668 14 1 0.005333900 0.004593260 0.001870459 15 1 0.001499932 0.003505475 -0.000876041 16 5 0.010880566 0.035358374 -0.010256785 17 1 0.002260168 -0.016329399 0.033530673 18 1 -0.026414042 -0.020462795 -0.023056511 19 1 -0.003092091 0.004622780 0.003549347 20 1 -0.003448849 -0.002270640 -0.007377523 21 1 -0.004385219 0.002316650 -0.005440144 22 1 0.000694606 -0.000318096 -0.004325665 ------------------------------------------------------------------- Cartesian Forces: Max 0.035358374 RMS 0.009752420 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.040572671 RMS 0.008103155 Search for a local minimum. Step number 1 out of a maximum of 121 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00237 0.00237 0.00237 0.00237 0.00237 Eigenvalues --- 0.00369 0.00369 0.04289 0.04639 0.04739 Eigenvalues --- 0.04739 0.04739 0.05494 0.05720 0.05720 Eigenvalues --- 0.05720 0.05720 0.05720 0.05720 0.05720 Eigenvalues --- 0.05720 0.14387 0.14387 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16074 0.17446 0.26018 Eigenvalues --- 0.28519 0.28519 0.28519 0.28519 0.28519 Eigenvalues --- 0.31564 0.31564 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 RFO step: Lambda=-3.39903149D-02 EMin= 2.36824211D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.922 Iteration 1 RMS(Cart)= 0.12877939 RMS(Int)= 0.00451347 Iteration 2 RMS(Cart)= 0.00604872 RMS(Int)= 0.00124553 Iteration 3 RMS(Cart)= 0.00002518 RMS(Int)= 0.00124542 Iteration 4 RMS(Cart)= 0.00000006 RMS(Int)= 0.00124542 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91018 0.01309 0.00000 0.03780 0.03780 2.94798 R2 2.05980 -0.00102 0.00000 -0.00246 -0.00246 2.05734 R3 2.05980 -0.00215 0.00000 -0.00518 -0.00518 2.05462 R4 2.05980 0.00079 0.00000 0.00190 0.00190 2.06170 R5 2.91018 0.03585 0.00000 0.10356 0.10356 3.01373 R6 2.96687 0.00750 0.00000 0.02351 0.02351 2.99038 R7 2.05980 0.00641 0.00000 0.01548 0.01548 2.07528 R8 2.91018 0.00581 0.00000 0.01679 0.01679 2.92697 R9 2.91018 0.00486 0.00000 0.01403 0.01403 2.92421 R10 2.91018 0.00531 0.00000 0.01535 0.01535 2.92553 R11 2.05980 0.00122 0.00000 0.00295 0.00295 2.06276 R12 2.05980 0.00335 0.00000 0.00809 0.00809 2.06789 R13 2.05980 -0.00191 0.00000 -0.00462 -0.00462 2.05518 R14 2.05980 0.00197 0.00000 0.00477 0.00477 2.06457 R15 2.05980 0.00207 0.00000 0.00499 0.00499 2.06479 R16 2.05980 -0.00346 0.00000 -0.00834 -0.00834 2.05146 R17 2.05980 0.00190 0.00000 0.00458 0.00458 2.06438 R18 2.05980 -0.00187 0.00000 -0.00451 -0.00451 2.05529 R19 2.05980 0.00186 0.00000 0.00450 0.00450 2.06430 R20 2.11649 0.03691 0.00000 0.09736 0.09736 2.21385 R21 2.11649 0.04057 0.00000 0.10700 0.10700 2.22350 A1 1.91063 0.01024 0.00000 0.05229 0.05137 1.96200 A2 1.91063 0.00708 0.00000 0.03492 0.03409 1.94473 A3 1.91063 0.00227 0.00000 0.00593 0.00588 1.91651 A4 1.91063 -0.00638 0.00000 -0.02059 -0.02212 1.88851 A5 1.91063 -0.00685 0.00000 -0.03513 -0.03528 1.87536 A6 1.91063 -0.00636 0.00000 -0.03741 -0.03735 1.87328 A7 1.91063 0.01961 0.00000 0.11642 0.11547 2.02610 A8 1.91063 -0.01250 0.00000 -0.03033 -0.03896 1.87167 A9 1.91063 -0.00464 0.00000 -0.05477 -0.05416 1.85647 A10 1.91063 0.00653 0.00000 0.06556 0.06344 1.97407 A11 1.91063 -0.01035 0.00000 -0.06352 -0.06015 1.85048 A12 1.91063 0.00135 0.00000 -0.03336 -0.03430 1.87634 A13 1.91063 0.00261 0.00000 0.03958 0.03958 1.95021 A14 1.91063 0.00222 0.00000 0.01853 0.01916 1.92979 A15 1.91063 0.00268 0.00000 0.02700 0.02712 1.93776 A16 1.91063 -0.00157 0.00000 -0.02122 -0.02259 1.88805 A17 1.91063 -0.00007 0.00000 -0.00741 -0.00951 1.90113 A18 1.91063 -0.00587 0.00000 -0.05647 -0.05698 1.85366 A19 1.91063 0.00234 0.00000 0.00774 0.00765 1.91829 A20 1.91063 0.00475 0.00000 0.02336 0.02290 1.93354 A21 1.91063 0.00849 0.00000 0.04292 0.04237 1.95301 A22 1.91063 -0.00474 0.00000 -0.02769 -0.02768 1.88295 A23 1.91063 -0.00579 0.00000 -0.02911 -0.02928 1.88135 A24 1.91063 -0.00504 0.00000 -0.01722 -0.01807 1.89257 A25 1.91063 0.00243 0.00000 0.00946 0.00930 1.91993 A26 1.91063 0.00291 0.00000 0.01342 0.01315 1.92378 A27 1.91063 0.00870 0.00000 0.04382 0.04339 1.95402 A28 1.91063 -0.00382 0.00000 -0.02310 -0.02309 1.88755 A29 1.91063 -0.00538 0.00000 -0.02481 -0.02511 1.88552 A30 1.91063 -0.00483 0.00000 -0.01879 -0.01931 1.89132 A31 1.91063 0.00295 0.00000 0.01154 0.01140 1.92203 A32 1.91063 0.00842 0.00000 0.04182 0.04140 1.95203 A33 1.91063 0.00293 0.00000 0.01461 0.01430 1.92494 A34 1.91063 -0.00600 0.00000 -0.02989 -0.03014 1.88049 A35 1.91063 -0.00377 0.00000 -0.02147 -0.02149 1.88915 A36 1.91063 -0.00453 0.00000 -0.01660 -0.01715 1.89348 A37 2.09440 0.00716 0.00000 0.03402 0.03401 2.12841 A38 2.09440 -0.00213 0.00000 -0.01011 -0.01012 2.08427 A39 2.09440 -0.00503 0.00000 -0.02391 -0.02392 2.07047 D1 -1.04720 0.00421 0.00000 0.04840 0.04791 -0.99929 D2 3.14159 -0.00813 0.00000 -0.08462 -0.08383 3.05777 D3 1.04720 0.00070 0.00000 0.00835 0.00699 1.05419 D4 1.04720 0.00700 0.00000 0.07658 0.07686 1.12406 D5 -1.04720 -0.00534 0.00000 -0.05643 -0.05488 -1.10207 D6 3.14159 0.00349 0.00000 0.03654 0.03594 -3.10565 D7 3.14159 0.00494 0.00000 0.05577 0.05558 -3.08601 D8 1.04720 -0.00740 0.00000 -0.07724 -0.07615 0.97105 D9 -1.04720 0.00143 0.00000 0.01573 0.01466 -1.03253 D10 -1.04720 -0.00285 0.00000 -0.09199 -0.09493 -1.14213 D11 3.14159 -0.00388 0.00000 -0.10159 -0.10458 3.03701 D12 1.04720 0.00031 0.00000 -0.06031 -0.06305 0.98415 D13 1.04720 -0.00215 0.00000 -0.01770 -0.01489 1.03231 D14 -1.04720 -0.00318 0.00000 -0.02730 -0.02454 -1.07174 D15 3.14159 0.00100 0.00000 0.01398 0.01700 -3.12459 D16 -3.14159 -0.00284 0.00000 -0.05730 -0.05732 3.08427 D17 1.04720 -0.00387 0.00000 -0.06690 -0.06697 0.98022 D18 -1.04720 0.00031 0.00000 -0.02562 -0.02544 -1.07263 D19 2.76980 0.01125 0.00000 0.09722 0.09578 2.86558 D20 -0.37179 0.01087 0.00000 0.08804 0.08660 -0.28520 D21 0.67541 -0.00911 0.00000 -0.06693 -0.06600 0.60941 D22 -2.46619 -0.00949 0.00000 -0.07612 -0.07518 -2.54137 D23 -1.41899 -0.00126 0.00000 -0.00886 -0.00836 -1.42735 D24 1.72260 -0.00163 0.00000 -0.01805 -0.01755 1.70506 D25 3.14159 0.00131 0.00000 0.02182 0.02192 -3.11967 D26 -1.04720 -0.00016 0.00000 0.00695 0.00678 -1.04041 D27 1.04720 0.00177 0.00000 0.02644 0.02667 1.07387 D28 -1.04720 0.00466 0.00000 0.05575 0.05577 -0.99143 D29 1.04720 0.00319 0.00000 0.04088 0.04063 1.08783 D30 3.14159 0.00512 0.00000 0.06037 0.06052 -3.08107 D31 1.04720 -0.00353 0.00000 -0.03094 -0.03092 1.01627 D32 3.14159 -0.00500 0.00000 -0.04581 -0.04606 3.09553 D33 -1.04720 -0.00307 0.00000 -0.02632 -0.02617 -1.07337 D34 3.14159 0.00189 0.00000 0.03047 0.03054 -3.11106 D35 -1.04720 0.00048 0.00000 0.01619 0.01603 -1.03117 D36 1.04720 0.00167 0.00000 0.02823 0.02826 1.07546 D37 1.04720 -0.00170 0.00000 -0.01635 -0.01581 1.03139 D38 3.14159 -0.00311 0.00000 -0.03064 -0.03032 3.11127 D39 -1.04720 -0.00192 0.00000 -0.01859 -0.01808 -1.06528 D40 -1.04720 0.00294 0.00000 0.04030 0.03996 -1.00724 D41 1.04720 0.00153 0.00000 0.02602 0.02545 1.07264 D42 3.14159 0.00272 0.00000 0.03806 0.03768 -3.10391 D43 3.14159 -0.00206 0.00000 -0.03350 -0.03363 3.10796 D44 -1.04720 -0.00245 0.00000 -0.03743 -0.03758 -1.08478 D45 1.04720 -0.00104 0.00000 -0.02321 -0.02314 1.02406 D46 -1.04720 0.00274 0.00000 0.02697 0.02666 -1.02054 D47 1.04720 0.00235 0.00000 0.02303 0.02271 1.06991 D48 3.14159 0.00376 0.00000 0.03725 0.03715 -3.10444 D49 1.04720 -0.00282 0.00000 -0.03814 -0.03789 1.00931 D50 3.14159 -0.00321 0.00000 -0.04208 -0.04184 3.09975 D51 -1.04720 -0.00180 0.00000 -0.02786 -0.02740 -1.07460 Item Value Threshold Converged? Maximum Force 0.040573 0.000450 NO RMS Force 0.008103 0.000300 NO Maximum Displacement 0.450852 0.001800 NO RMS Displacement 0.129990 0.001200 NO Predicted change in Energy=-2.039961D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.157207 0.030498 -0.053288 2 6 0 -0.000575 -0.052923 1.496589 3 6 0 1.493707 -0.023411 2.053037 4 6 0 2.292682 -1.277021 1.618125 5 1 0 3.301682 -1.237033 2.032651 6 1 0 1.814019 -2.189579 1.986317 7 1 0 2.380335 -1.347033 0.536369 8 6 0 1.496940 0.038666 3.599213 9 1 0 2.523685 0.089812 3.969053 10 1 0 0.966716 0.930204 3.942559 11 1 0 1.023467 -0.832407 4.041421 12 6 0 2.242045 1.242145 1.568228 13 1 0 3.251554 1.264682 1.985092 14 1 0 2.330218 1.269886 0.484551 15 1 0 1.716537 2.141915 1.896173 16 5 0 -0.819680 -1.316336 1.983394 17 1 0 -0.666078 -1.782511 3.047134 18 1 0 -1.614714 -1.801775 1.264565 19 1 0 -0.494179 0.838591 1.905958 20 1 0 0.307370 0.922536 -0.470058 21 1 0 0.275251 -0.838298 -0.543501 22 1 0 -1.215493 0.059198 -0.316916 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.560004 0.000000 3 C 2.676758 1.594800 0.000000 4 C 3.241170 2.602348 1.548886 0.000000 5 H 4.233401 3.548856 2.177629 1.091563 0.000000 6 H 3.602009 2.845679 2.190739 1.094279 1.767096 7 H 2.946932 2.874974 2.199629 1.087557 1.760635 8 C 4.009618 2.583016 1.547425 2.507778 2.708989 9 H 4.834246 3.536290 2.178254 2.729186 2.472944 10 H 4.247289 2.808017 2.181145 3.468864 3.714395 11 H 4.348016 2.851741 2.197560 2.771453 3.064171 12 C 3.139078 2.590691 1.548122 2.520168 2.735844 13 H 4.159068 3.542747 2.180327 2.741232 2.502669 14 H 2.830660 2.864723 2.198298 2.788033 3.102418 15 H 3.430656 2.815219 2.182406 3.478272 3.734783 16 B 2.530001 1.582442 2.651087 3.133969 4.122419 17 H 3.627474 2.416311 2.957589 3.324432 4.131566 18 H 2.686688 2.391185 3.666954 3.958297 5.007977 19 H 2.145976 1.098192 2.171721 3.510735 4.328144 20 H 1.088697 2.216766 2.944185 3.624917 4.460179 21 H 1.087261 2.203375 2.981726 2.989169 3.994350 22 H 1.091005 2.185726 3.600454 4.223406 5.254098 6 7 8 9 10 6 H 0.000000 7 H 1.770013 0.000000 8 C 2.768944 3.475854 0.000000 9 H 3.103303 3.724029 1.092522 0.000000 10 H 3.778604 4.334311 1.092640 1.769496 0.000000 11 H 2.586569 3.793589 1.085585 1.762493 1.766294 12 C 3.483494 2.790644 2.475570 2.677901 2.713156 13 H 3.741447 3.111088 2.680890 2.417895 3.027216 14 H 3.806528 2.617911 3.451286 3.683987 3.732604 15 H 4.333529 3.802953 2.715184 3.026458 2.493625 16 B 2.774695 3.512110 3.132672 4.134995 3.475123 17 H 2.727988 3.971676 2.880994 3.811840 3.290384 18 H 3.525270 4.086255 4.303510 5.293270 4.615099 19 H 3.808419 3.862067 2.733413 3.731560 2.508057 20 H 4.241348 3.234351 4.330736 5.031024 4.461612 21 H 3.254804 2.419982 4.407230 5.126402 4.871391 22 H 4.420387 3.954183 4.763799 5.687875 4.864547 11 12 13 14 15 11 H 0.000000 12 C 3.450418 0.000000 13 H 3.686549 1.092424 0.000000 14 H 4.333423 1.087611 1.760826 0.000000 15 H 3.732162 1.092380 1.770232 1.769100 0.000000 16 B 2.804791 4.011526 4.820435 4.342456 4.289464 17 H 2.178501 4.448920 5.075545 4.986155 4.733148 18 H 3.951025 4.922626 5.796799 5.060238 5.200852 19 H 3.107360 2.786367 3.770720 3.191180 2.566324 20 H 4.893472 2.828379 3.848772 2.263592 3.011925 21 H 4.645575 3.557516 4.435616 3.118369 4.112297 22 H 4.980261 4.111897 5.167875 3.831472 4.222828 16 17 18 19 20 16 B 0.000000 17 H 1.171519 0.000000 18 H 1.176624 2.019364 0.000000 19 H 2.180747 2.863915 2.939136 0.000000 20 H 3.507451 4.542634 3.758350 2.508980 0.000000 21 H 2.795100 3.830182 2.787357 3.066567 1.762658 22 H 2.709278 3.874349 2.474608 2.463517 1.757246 21 22 21 H 0.000000 22 H 1.754752 0.000000 Stoichiometry C6H15B Framework group C1[X(C6H15B)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.887335 -1.013743 -0.008880 2 6 0 -0.913472 0.112099 -0.475447 3 6 0 0.601767 -0.029214 0.001487 4 6 0 0.733498 0.099494 1.539384 5 1 0 1.782575 0.020739 1.830493 6 1 0 0.361908 1.070396 1.881024 7 1 0 0.184512 -0.681557 2.060301 8 6 0 1.481428 1.063639 -0.651500 9 1 0 2.522132 0.939415 -0.343108 10 1 0 1.437224 0.983494 -1.740301 11 1 0 1.164152 2.062626 -0.368914 12 6 0 1.199279 -1.386843 -0.441801 13 1 0 2.246371 -1.453903 -0.137673 14 1 0 0.670369 -2.226441 0.003426 15 1 0 1.151999 -1.484717 -1.528760 16 5 0 -1.566154 1.495077 -0.068631 17 1 0 -0.947517 2.489676 -0.045882 18 1 0 -2.708176 1.534945 0.211801 19 1 0 -0.891430 0.067218 -1.572500 20 1 0 -1.558533 -2.003191 -0.322156 21 1 0 -1.998755 -1.019469 1.072641 22 1 0 -2.877050 -0.847202 -0.436689 --------------------------------------------------------------------- Rotational constants (GHZ): 3.0672596 2.1251103 1.7823797 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 293 symmetry adapted cartesian basis functions of A symmetry. There are 279 symmetry adapted basis functions of A symmetry. 279 basis functions, 414 primitive gaussians, 293 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 318.5753504464 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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= 279 RedAO= T EigKep= 1.39D-05 NBF= 279 NBsUse= 279 1.00D-06 EigRej= -1.00D+00 NBFU= 279 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262224/Gau-199804.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999471 0.019246 -0.025647 -0.005459 Ang= 3.73 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) = -262.581713468 A.U. after 11 cycles NFock= 11 Conv=0.36D-08 -V/T= 2.0053 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 0.004801717 0.006433811 0.007707419 2 6 0.005519764 -0.015149229 -0.005846360 3 6 0.001013497 0.003843191 0.000077589 4 6 -0.006729064 0.004626525 0.002393213 5 1 0.000753916 -0.000726951 0.000109436 6 1 0.000773653 -0.000765478 -0.000312905 7 1 0.000093042 -0.000556222 -0.003069764 8 6 -0.002900432 0.000855611 -0.006335553 9 1 0.000005921 0.000486754 0.000164452 10 1 -0.000146644 0.000176084 0.001642603 11 1 -0.001065445 -0.001854310 0.002012273 12 6 -0.004762833 -0.005298733 -0.000037360 13 1 0.000274030 0.000569527 0.000151996 14 1 0.000510226 0.000883444 -0.002651406 15 1 0.000497099 0.001312268 -0.000564509 16 5 0.006432242 0.014889384 -0.000137266 17 1 0.000529962 -0.005169609 0.008268788 18 1 -0.006219875 -0.003683422 -0.003839559 19 1 -0.002262130 0.000082516 0.003790528 20 1 0.001577893 0.001496311 -0.001919911 21 1 0.001436099 -0.002195750 -0.002028698 22 1 -0.000132640 -0.000255724 0.000424994 ------------------------------------------------------------------- Cartesian Forces: Max 0.015149229 RMS 0.004092577 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013120747 RMS 0.002673325 Search for a local minimum. Step number 2 out of a maximum of 121 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.34D-02 DEPred=-2.04D-02 R= 6.56D-01 TightC=F SS= 1.41D+00 RLast= 4.56D-01 DXNew= 5.0454D-01 1.3680D+00 Trust test= 6.56D-01 RLast= 4.56D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00237 0.00237 0.00246 Eigenvalues --- 0.00369 0.00370 0.03475 0.04289 0.04556 Eigenvalues --- 0.04759 0.05247 0.05349 0.05376 0.05387 Eigenvalues --- 0.05543 0.05568 0.05574 0.05590 0.05869 Eigenvalues --- 0.06375 0.14250 0.14491 0.15287 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16068 0.17504 0.20852 0.26099 Eigenvalues --- 0.27566 0.28519 0.28519 0.28519 0.28586 Eigenvalues --- 0.31534 0.33260 0.34763 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.36819 RFO step: Lambda=-4.24209238D-03 EMin= 2.36783784D-03 Quartic linear search produced a step of -0.05591. Iteration 1 RMS(Cart)= 0.06157856 RMS(Int)= 0.00136400 Iteration 2 RMS(Cart)= 0.00206155 RMS(Int)= 0.00029888 Iteration 3 RMS(Cart)= 0.00000159 RMS(Int)= 0.00029888 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00029888 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.94798 -0.00463 -0.00211 -0.01007 -0.01218 2.93580 R2 2.05734 0.00263 0.00014 0.00671 0.00685 2.06419 R3 2.05462 0.00324 0.00029 0.00797 0.00826 2.06288 R4 2.06170 0.00002 -0.00011 0.00030 0.00020 2.06190 R5 3.01373 -0.01312 -0.00579 -0.02895 -0.03474 2.97899 R6 2.99038 -0.00388 -0.00131 -0.01072 -0.01203 2.97835 R7 2.07528 0.00250 -0.00087 0.00872 0.00786 2.08314 R8 2.92697 -0.00447 -0.00094 -0.01233 -0.01326 2.91371 R9 2.92421 -0.00254 -0.00078 -0.00639 -0.00717 2.91704 R10 2.92553 -0.00278 -0.00086 -0.00702 -0.00788 2.91765 R11 2.06276 0.00071 -0.00017 0.00229 0.00213 2.06488 R12 2.06789 0.00019 -0.00045 0.00159 0.00114 2.06903 R13 2.05518 0.00310 0.00026 0.00766 0.00792 2.06310 R14 2.06457 0.00008 -0.00027 0.00086 0.00059 2.06516 R15 2.06479 0.00073 -0.00028 0.00261 0.00234 2.06713 R16 2.05146 0.00277 0.00047 0.00630 0.00676 2.05822 R17 2.06438 0.00032 -0.00026 0.00147 0.00122 2.06560 R18 2.05529 0.00271 0.00025 0.00663 0.00688 2.06217 R19 2.06430 0.00067 -0.00025 0.00239 0.00214 2.06644 R20 2.21385 0.00963 -0.00544 0.04125 0.03581 2.24966 R21 2.22350 0.00807 -0.00598 0.03792 0.03194 2.25544 A1 1.96200 0.00125 -0.00287 0.01441 0.01157 1.97357 A2 1.94473 0.00062 -0.00191 0.00683 0.00495 1.94968 A3 1.91651 -0.00089 -0.00033 -0.00389 -0.00421 1.91230 A4 1.88851 -0.00114 0.00124 -0.01046 -0.00917 1.87934 A5 1.87536 0.00010 0.00197 -0.00201 -0.00003 1.87533 A6 1.87328 -0.00000 0.00209 -0.00613 -0.00404 1.86924 A7 2.02610 -0.00941 -0.00646 -0.02036 -0.02837 1.99773 A8 1.87167 0.00870 0.00218 0.05680 0.05945 1.93112 A9 1.85647 0.00155 0.00303 -0.00333 -0.00041 1.85607 A10 1.97407 0.00164 -0.00355 0.02827 0.02465 1.99873 A11 1.85048 0.00179 0.00336 -0.02673 -0.02376 1.82673 A12 1.87634 -0.00441 0.00192 -0.04202 -0.03974 1.83660 A13 1.95021 -0.00106 -0.00221 -0.01819 -0.02041 1.92980 A14 1.92979 -0.00095 -0.00107 -0.00640 -0.00727 1.92252 A15 1.93776 -0.00093 -0.00152 -0.01381 -0.01537 1.92239 A16 1.88805 0.00123 0.00126 0.01694 0.01804 1.90608 A17 1.90113 0.00004 0.00053 0.00212 0.00213 1.90326 A18 1.85366 0.00187 0.00319 0.02221 0.02527 1.87893 A19 1.91829 0.00082 -0.00043 0.00607 0.00563 1.92392 A20 1.93354 0.00135 -0.00128 0.01055 0.00927 1.94281 A21 1.95301 -0.00013 -0.00237 0.00450 0.00215 1.95516 A22 1.88295 -0.00105 0.00155 -0.00916 -0.00764 1.87531 A23 1.88135 -0.00034 0.00164 -0.00556 -0.00392 1.87743 A24 1.89257 -0.00076 0.00101 -0.00749 -0.00644 1.88613 A25 1.91993 -0.00035 -0.00052 -0.00178 -0.00228 1.91765 A26 1.92378 0.00187 -0.00074 0.01263 0.01187 1.93565 A27 1.95402 0.00106 -0.00243 0.01240 0.00995 1.96398 A28 1.88755 -0.00094 0.00129 -0.00979 -0.00849 1.87906 A29 1.88552 -0.00041 0.00140 -0.00610 -0.00467 1.88085 A30 1.89132 -0.00135 0.00108 -0.00856 -0.00754 1.88379 A31 1.92203 0.00020 -0.00064 0.00246 0.00182 1.92385 A32 1.95203 0.00081 -0.00231 0.01013 0.00781 1.95984 A33 1.92494 0.00160 -0.00080 0.01105 0.01023 1.93517 A34 1.88049 -0.00053 0.00168 -0.00707 -0.00538 1.87512 A35 1.88915 -0.00095 0.00120 -0.00846 -0.00727 1.88188 A36 1.89348 -0.00126 0.00096 -0.00927 -0.00832 1.88516 A37 2.12841 0.00139 -0.00190 0.01237 0.01041 2.13882 A38 2.08427 0.00060 0.00057 0.00206 0.00256 2.08684 A39 2.07047 -0.00199 0.00134 -0.01460 -0.01332 2.05715 D1 -0.99929 0.00175 -0.00268 0.04760 0.04484 -0.95445 D2 3.05777 -0.00070 0.00469 -0.02363 -0.01878 3.03899 D3 1.05419 -0.00044 -0.00039 -0.00039 -0.00083 1.05336 D4 1.12406 0.00161 -0.00430 0.04930 0.04490 1.16895 D5 -1.10207 -0.00083 0.00307 -0.02193 -0.01873 -1.12080 D6 -3.10565 -0.00057 -0.00201 0.00131 -0.00077 -3.10642 D7 -3.08601 0.00142 -0.00311 0.04343 0.04024 -3.04577 D8 0.97105 -0.00102 0.00426 -0.02779 -0.02339 0.94766 D9 -1.03253 -0.00077 -0.00082 -0.00455 -0.00543 -1.03796 D10 -1.14213 -0.00262 0.00531 -0.10473 -0.09885 -1.24098 D11 3.03701 -0.00282 0.00585 -0.10963 -0.10320 2.93380 D12 0.98415 -0.00396 0.00352 -0.12452 -0.12035 0.86380 D13 1.03231 0.00301 0.00083 -0.01727 -0.01677 1.01554 D14 -1.07174 0.00280 0.00137 -0.02217 -0.02112 -1.09286 D15 -3.12459 0.00166 -0.00095 -0.03705 -0.03827 3.12032 D16 3.08427 -0.00034 0.00320 -0.06981 -0.06692 3.01735 D17 0.98022 -0.00054 0.00374 -0.07471 -0.07127 0.90895 D18 -1.07263 -0.00168 0.00142 -0.08960 -0.08842 -1.16106 D19 2.86558 -0.00298 -0.00535 -0.02211 -0.02623 2.83935 D20 -0.28520 -0.00316 -0.00484 -0.04370 -0.04730 -0.33250 D21 0.60941 0.00121 0.00369 -0.06212 -0.05929 0.55012 D22 -2.54137 0.00103 0.00420 -0.08371 -0.08037 -2.62174 D23 -1.42735 0.00089 0.00047 -0.01866 -0.01857 -1.44592 D24 1.70506 0.00072 0.00098 -0.04025 -0.03964 1.66542 D25 -3.11967 -0.00034 -0.00123 -0.01302 -0.01422 -3.13389 D26 -1.04041 -0.00027 -0.00038 -0.01390 -0.01423 -1.05464 D27 1.07387 -0.00037 -0.00149 -0.01300 -0.01447 1.05941 D28 -0.99143 -0.00136 -0.00312 -0.02115 -0.02431 -1.01574 D29 1.08783 -0.00129 -0.00227 -0.02203 -0.02432 1.06351 D30 -3.08107 -0.00140 -0.00338 -0.02113 -0.02456 -3.10563 D31 1.01627 0.00152 0.00173 0.01515 0.01687 1.03314 D32 3.09553 0.00159 0.00258 0.01427 0.01686 3.11239 D33 -1.07337 0.00148 0.00146 0.01517 0.01662 -1.05675 D34 -3.11106 -0.00003 -0.00171 0.01485 0.01314 -3.09792 D35 -1.03117 -0.00025 -0.00090 0.00952 0.00860 -1.02258 D36 1.07546 0.00003 -0.00158 0.01563 0.01406 1.08952 D37 1.03139 0.00107 0.00088 0.03033 0.03132 1.06270 D38 3.11127 0.00085 0.00170 0.02499 0.02678 3.13805 D39 -1.06528 0.00113 0.00101 0.03111 0.03224 -1.03304 D40 -1.00724 -0.00055 -0.00223 0.00812 0.00578 -1.00146 D41 1.07264 -0.00077 -0.00142 0.00278 0.00124 1.07388 D42 -3.10391 -0.00049 -0.00211 0.00889 0.00671 -3.09720 D43 3.10796 0.00038 0.00188 -0.00265 -0.00078 3.10718 D44 -1.08478 0.00037 0.00210 -0.00330 -0.00122 -1.08600 D45 1.02406 0.00041 0.00129 -0.00067 0.00061 1.02466 D46 -1.02054 -0.00155 -0.00149 -0.03331 -0.03480 -1.05534 D47 1.06991 -0.00155 -0.00127 -0.03396 -0.03524 1.03467 D48 -3.10444 -0.00151 -0.00208 -0.03133 -0.03342 -3.13786 D49 1.00931 0.00090 0.00212 -0.00082 0.00134 1.01064 D50 3.09975 0.00089 0.00234 -0.00147 0.00090 3.10065 D51 -1.07460 0.00093 0.00153 0.00116 0.00272 -1.07187 Item Value Threshold Converged? Maximum Force 0.013121 0.000450 NO RMS Force 0.002673 0.000300 NO Maximum Displacement 0.186064 0.001800 NO RMS Displacement 0.062124 0.001200 NO Predicted change in Energy=-2.492022D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.106486 0.093621 -0.027331 2 6 0 0.015539 -0.097347 1.509609 3 6 0 1.491648 -0.037413 2.059689 4 6 0 2.278504 -1.294420 1.637617 5 1 0 3.298068 -1.250865 2.028209 6 1 0 1.814855 -2.204926 2.031036 7 1 0 2.345264 -1.390292 0.552141 8 6 0 1.481517 0.062036 3.600078 9 1 0 2.504950 0.148049 3.973539 10 1 0 0.932108 0.948391 3.930367 11 1 0 1.027826 -0.808724 4.071479 12 6 0 2.211893 1.214647 1.514355 13 1 0 3.224013 1.276268 1.922539 14 1 0 2.298230 1.201626 0.426603 15 1 0 1.679559 2.125999 1.800409 16 5 0 -0.807183 -1.356602 1.980163 17 1 0 -0.632057 -1.878071 3.035917 18 1 0 -1.662888 -1.798157 1.274964 19 1 0 -0.489414 0.767285 1.970707 20 1 0 0.364181 1.012828 -0.383271 21 1 0 0.338245 -0.739837 -0.574338 22 1 0 -1.160087 0.135709 -0.307816 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.553559 0.000000 3 C 2.631892 1.576414 0.000000 4 C 3.222869 2.563275 1.541867 0.000000 5 H 4.198079 3.517747 2.176375 1.092689 0.000000 6 H 3.634796 2.819808 2.191666 1.094884 1.763565 7 H 2.923843 2.831267 2.198100 1.091745 1.762400 8 C 3.959905 2.558233 1.543629 2.515237 2.737579 9 H 4.778025 3.511173 2.173476 2.754728 2.523946 10 H 4.180034 2.791727 2.187311 3.478460 3.748693 11 H 4.347543 2.844989 2.203940 2.779169 3.086169 12 C 3.001396 2.558383 1.543954 2.512975 2.742730 13 H 4.036442 3.514489 2.178452 2.753834 2.530425 14 H 2.686334 2.840936 2.202899 2.774381 3.095082 15 H 3.265142 2.792274 2.186981 3.476277 3.751623 16 B 2.573744 1.576076 2.651643 3.105264 4.106893 17 H 3.680663 2.433100 2.975091 3.281349 4.105452 18 H 2.774380 2.401026 3.696906 3.989966 5.047572 19 H 2.143039 1.102350 2.140108 3.467412 4.291999 20 H 1.092320 2.221944 2.888294 3.615524 4.421226 21 H 1.091629 2.204489 2.960041 2.994147 3.974287 22 H 1.091109 2.177027 3.559038 4.201653 5.220608 6 7 8 9 10 6 H 0.000000 7 H 1.769772 0.000000 8 C 2.777072 3.485002 0.000000 9 H 3.128265 3.754725 1.092834 0.000000 10 H 3.785514 4.344981 1.093876 1.765288 0.000000 11 H 2.594649 3.802579 1.089163 1.762640 1.765369 12 C 3.481103 2.780171 2.492429 2.696498 2.746972 13 H 3.757154 3.124217 2.706434 2.448782 3.064589 14 H 3.796374 2.595383 3.469385 3.705876 3.769189 15 H 4.339171 3.790203 2.745537 3.052221 2.546010 16 B 2.756324 3.460968 3.142420 4.148222 3.484455 17 H 2.665333 3.907878 2.923951 3.850338 3.351946 18 H 3.582150 4.093178 4.330560 5.333000 4.618300 19 H 3.761294 3.834432 2.652696 3.655271 2.427714 20 H 4.276363 3.251872 4.244940 4.930774 4.351341 21 H 3.333892 2.391688 4.401798 5.115285 4.847181 22 H 4.449616 3.918633 4.717535 5.635837 4.795825 11 12 13 14 15 11 H 0.000000 12 C 3.469139 0.000000 13 H 3.713269 1.093068 0.000000 14 H 4.352075 1.091251 1.760815 0.000000 15 H 3.767640 1.093513 1.767002 1.767643 0.000000 16 B 2.835671 3.992883 4.815170 4.312966 4.283072 17 H 2.229597 4.468568 5.104776 4.987949 4.785669 18 H 4.004924 4.914084 5.809753 5.040721 5.181413 19 H 3.032996 2.775869 3.748456 3.216189 2.565063 20 H 4.858320 2.656268 3.683042 2.105252 2.781695 21 H 4.697221 3.419533 4.315870 2.934741 3.956206 22 H 4.985694 3.981792 5.049326 3.692629 4.058258 16 17 18 19 20 16 B 0.000000 17 H 1.190468 0.000000 18 H 1.193527 2.042046 0.000000 19 H 2.147548 2.855333 2.905613 0.000000 20 H 3.545718 4.587007 3.841925 2.515975 0.000000 21 H 2.866685 3.907814 2.923096 3.071432 1.763240 22 H 2.754339 3.938868 2.549086 2.457715 1.760234 21 22 21 H 0.000000 22 H 1.755737 0.000000 Stoichiometry C6H15B Framework group C1[X(C6H15B)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.826833 -1.040174 -0.022264 2 6 0 -0.903728 0.136956 -0.441531 3 6 0 0.600114 -0.022277 0.003651 4 6 0 0.734441 0.150412 1.529917 5 1 0 1.779592 0.046794 1.831400 6 1 0 0.397350 1.141893 1.849455 7 1 0 0.157542 -0.596499 2.078752 8 6 0 1.479015 1.029832 -0.705848 9 1 0 2.526353 0.887096 -0.428366 10 1 0 1.407025 0.929660 -1.792746 11 1 0 1.201939 2.050101 -0.444015 12 6 0 1.127418 -1.417875 -0.393905 13 1 0 2.180217 -1.517043 -0.117180 14 1 0 0.581944 -2.222939 0.101231 15 1 0 1.049352 -1.570848 -1.473847 16 5 0 -1.556643 1.519104 -0.057623 17 1 0 -0.929639 2.529392 0.000686 18 1 0 -2.729361 1.577202 0.156535 19 1 0 -0.870994 0.128266 -1.543361 20 1 0 -1.461251 -2.012374 -0.360404 21 1 0 -1.949716 -1.090783 1.061246 22 1 0 -2.819697 -0.896683 -0.451391 --------------------------------------------------------------------- Rotational constants (GHZ): 3.0234157 2.1895117 1.8078345 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 293 symmetry adapted cartesian basis functions of A symmetry. There are 279 symmetry adapted basis functions of A symmetry. 279 basis functions, 414 primitive gaussians, 293 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 319.7722705229 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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= 279 RedAO= T EigKep= 1.31D-05 NBF= 279 NBsUse= 279 1.00D-06 EigRej= -1.00D+00 NBFU= 279 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262224/Gau-199804.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999942 0.010070 -0.002170 0.003275 Ang= 1.24 deg. ExpMin= 3.15D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -262.584226421 A.U. after 10 cycles NFock= 10 Conv=0.36D-08 -V/T= 2.0054 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 -0.000246120 0.001605616 0.003366599 2 6 0.004376294 -0.006463948 -0.004371055 3 6 -0.001169523 0.001932728 -0.001218946 4 6 -0.001056065 0.001047018 0.001545128 5 1 0.000669247 -0.000573992 -0.000229667 6 1 0.000179334 0.000245801 -0.000021896 7 1 -0.000161635 0.000245868 -0.000433196 8 6 0.000525639 0.000613760 -0.003026397 9 1 0.000184911 0.000070936 0.000605827 10 1 0.000031963 0.000035396 0.000048727 11 1 -0.000383171 -0.000727589 -0.000171303 12 6 0.000232525 -0.002023394 0.001191284 13 1 0.000192389 0.000393013 0.000315893 14 1 0.000669661 -0.000208373 0.000741753 15 1 0.000041023 0.000415845 -0.000207825 16 5 0.000989073 0.006570436 -0.000262122 17 1 0.000106936 -0.000593015 0.000171304 18 1 -0.000748743 -0.000301634 0.000437665 19 1 -0.003724608 -0.000673365 0.001835534 20 1 -0.000857344 -0.000767924 0.000569072 21 1 0.000461903 -0.000451145 -0.000371166 22 1 -0.000313688 -0.000392039 -0.000515213 ------------------------------------------------------------------- Cartesian Forces: Max 0.006570436 RMS 0.001698105 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004611452 RMS 0.000917822 Search for a local minimum. Step number 3 out of a maximum of 121 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 2 3 DE= -2.51D-03 DEPred=-2.49D-03 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 3.18D-01 DXNew= 8.4853D-01 9.5360D-01 Trust test= 1.01D+00 RLast= 3.18D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00232 0.00237 0.00237 0.00238 0.00283 Eigenvalues --- 0.00365 0.00372 0.02871 0.04547 0.04742 Eigenvalues --- 0.04801 0.05174 0.05280 0.05297 0.05319 Eigenvalues --- 0.05507 0.05519 0.05541 0.05576 0.05712 Eigenvalues --- 0.06579 0.13766 0.14466 0.15328 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16076 0.16283 0.18041 0.21204 0.24924 Eigenvalues --- 0.27408 0.28519 0.28519 0.28530 0.29647 Eigenvalues --- 0.31508 0.32489 0.34652 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34830 0.36730 RFO step: Lambda=-1.46543995D-03 EMin= 2.31570006D-03 Quartic linear search produced a step of 0.11302. Iteration 1 RMS(Cart)= 0.04734369 RMS(Int)= 0.00157855 Iteration 2 RMS(Cart)= 0.00174272 RMS(Int)= 0.00014816 Iteration 3 RMS(Cart)= 0.00000169 RMS(Int)= 0.00014815 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00014815 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93580 -0.00294 -0.00138 -0.01425 -0.01563 2.92017 R2 2.06419 -0.00120 0.00077 -0.00219 -0.00141 2.06277 R3 2.06288 0.00072 0.00093 0.00422 0.00515 2.06803 R4 2.06190 0.00042 0.00002 0.00138 0.00140 2.06330 R5 2.97899 -0.00029 -0.00393 -0.00936 -0.01329 2.96570 R6 2.97835 -0.00461 -0.00136 -0.02234 -0.02370 2.95465 R7 2.08314 0.00195 0.00089 0.00800 0.00889 2.09203 R8 2.91371 -0.00121 -0.00150 -0.00780 -0.00930 2.90440 R9 2.91704 -0.00254 -0.00081 -0.01150 -0.01231 2.90473 R10 2.91765 -0.00134 -0.00089 -0.00705 -0.00794 2.90971 R11 2.06488 0.00052 0.00024 0.00215 0.00239 2.06727 R12 2.06903 -0.00029 0.00013 -0.00065 -0.00052 2.06851 R13 2.06310 0.00040 0.00089 0.00313 0.00402 2.06712 R14 2.06516 0.00039 0.00007 0.00136 0.00142 2.06658 R15 2.06713 0.00003 0.00026 0.00063 0.00090 2.06803 R16 2.05822 0.00067 0.00076 0.00371 0.00447 2.06269 R17 2.06560 0.00032 0.00014 0.00129 0.00143 2.06703 R18 2.06217 -0.00068 0.00078 -0.00054 0.00023 2.06240 R19 2.06644 0.00027 0.00024 0.00137 0.00161 2.06805 R20 2.24966 0.00043 0.00405 0.00986 0.01390 2.26356 R21 2.25544 0.00039 0.00361 0.00881 0.01242 2.26786 A1 1.97357 -0.00025 0.00131 0.00070 0.00200 1.97557 A2 1.94968 -0.00004 0.00056 0.00052 0.00108 1.95076 A3 1.91230 0.00054 -0.00048 0.00299 0.00251 1.91481 A4 1.87934 0.00014 -0.00104 -0.00155 -0.00259 1.87675 A5 1.87533 -0.00013 -0.00000 -0.00031 -0.00032 1.87501 A6 1.86924 -0.00028 -0.00046 -0.00263 -0.00308 1.86616 A7 1.99773 0.00066 -0.00321 0.01018 0.00611 2.00385 A8 1.93112 0.00066 0.00672 0.02201 0.02836 1.95948 A9 1.85607 -0.00003 -0.00005 0.00172 0.00201 1.85808 A10 1.99873 -0.00032 0.00279 0.00864 0.01070 2.00943 A11 1.82673 0.00084 -0.00269 0.00524 0.00248 1.82920 A12 1.83660 -0.00206 -0.00449 -0.05670 -0.06094 1.77566 A13 1.92980 -0.00054 -0.00231 -0.00840 -0.01078 1.91901 A14 1.92252 -0.00097 -0.00082 -0.01238 -0.01327 1.90925 A15 1.92239 0.00211 -0.00174 0.02296 0.02127 1.94366 A16 1.90608 0.00070 0.00204 -0.00105 0.00085 1.90693 A17 1.90326 -0.00065 0.00024 -0.00137 -0.00116 1.90210 A18 1.87893 -0.00067 0.00286 0.00042 0.00331 1.88224 A19 1.92392 0.00118 0.00064 0.01048 0.01110 1.93502 A20 1.94281 -0.00007 0.00105 0.00146 0.00248 1.94529 A21 1.95516 -0.00070 0.00024 -0.00549 -0.00525 1.94991 A22 1.87531 -0.00040 -0.00086 -0.00246 -0.00336 1.87195 A23 1.87743 -0.00025 -0.00044 -0.00235 -0.00277 1.87465 A24 1.88613 0.00024 -0.00073 -0.00186 -0.00259 1.88353 A25 1.91765 0.00088 -0.00026 0.00648 0.00622 1.92387 A26 1.93565 0.00008 0.00134 0.00313 0.00446 1.94010 A27 1.96398 -0.00090 0.00113 -0.00496 -0.00384 1.96014 A28 1.87906 -0.00033 -0.00096 -0.00229 -0.00327 1.87579 A29 1.88085 -0.00000 -0.00053 -0.00085 -0.00137 1.87948 A30 1.88379 0.00027 -0.00085 -0.00166 -0.00252 1.88127 A31 1.92385 0.00008 0.00021 -0.00021 -0.00000 1.92385 A32 1.95984 0.00012 0.00088 0.00273 0.00360 1.96344 A33 1.93517 0.00049 0.00116 0.00656 0.00770 1.94287 A34 1.87512 -0.00027 -0.00061 -0.00461 -0.00522 1.86990 A35 1.88188 -0.00036 -0.00082 -0.00459 -0.00542 1.87646 A36 1.88516 -0.00011 -0.00094 -0.00052 -0.00149 1.88367 A37 2.13882 -0.00007 0.00118 0.00170 0.00281 2.14163 A38 2.08684 0.00077 0.00029 0.00580 0.00602 2.09286 A39 2.05715 -0.00071 -0.00151 -0.00797 -0.00955 2.04760 D1 -0.95445 -0.00041 0.00507 -0.05699 -0.05181 -1.00625 D2 3.03899 -0.00116 -0.00212 -0.09897 -0.10118 2.93781 D3 1.05336 0.00095 -0.00009 -0.04403 -0.04416 1.00920 D4 1.16895 -0.00044 0.00507 -0.05813 -0.05293 1.11602 D5 -1.12080 -0.00119 -0.00212 -0.10011 -0.10231 -1.22311 D6 -3.10642 0.00093 -0.00009 -0.04517 -0.04529 3.13148 D7 -3.04577 -0.00046 0.00455 -0.05913 -0.05447 -3.10024 D8 0.94766 -0.00121 -0.00264 -0.10111 -0.10384 0.84382 D9 -1.03796 0.00091 -0.00061 -0.04617 -0.04682 -1.08478 D10 -1.24098 -0.00024 -0.01117 -0.00157 -0.01257 -1.25355 D11 2.93380 -0.00014 -0.01166 0.01332 0.00168 2.93549 D12 0.86380 -0.00002 -0.01360 0.00627 -0.00721 0.85659 D13 1.01554 0.00105 -0.00190 0.04866 0.04681 1.06234 D14 -1.09286 0.00115 -0.00239 0.06355 0.06106 -1.03180 D15 3.12032 0.00127 -0.00433 0.05650 0.05216 -3.11070 D16 3.01735 -0.00108 -0.00756 -0.01220 -0.01978 2.99757 D17 0.90895 -0.00098 -0.00806 0.00270 -0.00552 0.90343 D18 -1.16106 -0.00086 -0.00999 -0.00436 -0.01442 -1.17548 D19 2.83935 0.00047 -0.00296 -0.03256 -0.03508 2.80427 D20 -0.33250 0.00037 -0.00535 -0.05160 -0.05650 -0.38900 D21 0.55012 -0.00080 -0.00670 -0.07538 -0.08227 0.46785 D22 -2.62174 -0.00090 -0.00908 -0.09442 -0.10369 -2.72542 D23 -1.44592 -0.00037 -0.00210 -0.05070 -0.05306 -1.49898 D24 1.66542 -0.00046 -0.00448 -0.06974 -0.07448 1.59094 D25 -3.13389 0.00086 -0.00161 -0.00415 -0.00576 -3.13964 D26 -1.05464 0.00109 -0.00161 0.00054 -0.00105 -1.05569 D27 1.05941 0.00085 -0.00164 -0.00468 -0.00629 1.05311 D28 -1.01574 -0.00022 -0.00275 -0.02558 -0.02836 -1.04409 D29 1.06351 -0.00000 -0.00275 -0.02089 -0.02365 1.03986 D30 -3.10563 -0.00024 -0.00278 -0.02610 -0.02889 -3.13452 D31 1.03314 -0.00100 0.00191 -0.02645 -0.02455 1.00859 D32 3.11239 -0.00077 0.00191 -0.02177 -0.01984 3.09254 D33 -1.05675 -0.00101 0.00188 -0.02698 -0.02509 -1.08184 D34 -3.09792 -0.00088 0.00148 -0.02093 -0.01945 -3.11736 D35 -1.02258 -0.00068 0.00097 -0.01770 -0.01671 -1.03929 D36 1.08952 -0.00089 0.00159 -0.02105 -0.01945 1.07008 D37 1.06270 -0.00006 0.00354 -0.00198 0.00158 1.06428 D38 3.13805 0.00015 0.00303 0.00126 0.00431 -3.14083 D39 -1.03304 -0.00007 0.00364 -0.00209 0.00158 -1.03146 D40 -1.00146 0.00071 0.00065 -0.00001 0.00061 -1.00085 D41 1.07388 0.00092 0.00014 0.00323 0.00334 1.07722 D42 -3.09720 0.00070 0.00076 -0.00012 0.00061 -3.09660 D43 3.10718 -0.00043 -0.00009 -0.07457 -0.07464 3.03254 D44 -1.08600 -0.00063 -0.00014 -0.07876 -0.07889 -1.16488 D45 1.02466 -0.00035 0.00007 -0.07290 -0.07280 0.95186 D46 -1.05534 -0.00018 -0.00393 -0.07138 -0.07529 -1.13063 D47 1.03467 -0.00038 -0.00398 -0.07557 -0.07953 0.95513 D48 -3.13786 -0.00010 -0.00378 -0.06971 -0.07345 3.07188 D49 1.01064 -0.00007 0.00015 -0.07315 -0.07304 0.93760 D50 3.10065 -0.00028 0.00010 -0.07733 -0.07729 3.02336 D51 -1.07187 0.00000 0.00031 -0.07147 -0.07120 -1.14308 Item Value Threshold Converged? Maximum Force 0.004611 0.000450 NO RMS Force 0.000918 0.000300 NO Maximum Displacement 0.189674 0.001800 NO RMS Displacement 0.047357 0.001200 NO Predicted change in Energy=-8.790883D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.102655 0.086513 -0.030091 2 6 0 0.029991 -0.113306 1.496473 3 6 0 1.498012 -0.035122 2.045802 4 6 0 2.283724 -1.286367 1.622437 5 1 0 3.309890 -1.248279 1.999615 6 1 0 1.826314 -2.199054 2.017340 7 1 0 2.338379 -1.381063 0.534041 8 6 0 1.464989 0.047691 3.580329 9 1 0 2.481094 0.127597 3.976663 10 1 0 0.910841 0.929455 3.916512 11 1 0 1.000680 -0.830471 4.032750 12 6 0 2.227284 1.215466 1.521373 13 1 0 3.206036 1.311183 2.000259 14 1 0 2.398601 1.177996 0.444180 15 1 0 1.662593 2.126763 1.741134 16 5 0 -0.807166 -1.330000 2.009757 17 1 0 -0.595136 -1.864277 3.060650 18 1 0 -1.737554 -1.730420 1.366112 19 1 0 -0.495353 0.737784 1.971056 20 1 0 0.304136 1.038575 -0.375962 21 1 0 0.399877 -0.709080 -0.588757 22 1 0 -1.156296 0.058224 -0.315005 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.545290 0.000000 3 C 2.624169 1.569382 0.000000 4 C 3.210990 2.543866 1.536944 0.000000 5 H 4.188895 3.507001 2.181006 1.093952 0.000000 6 H 3.624460 2.801504 2.188880 1.094609 1.762182 7 H 2.903563 2.803951 2.191620 1.093875 1.763341 8 C 3.936261 2.535271 1.537114 2.506667 2.753517 9 H 4.767759 3.495323 2.172821 2.753294 2.547284 10 H 4.160938 2.778460 2.185116 3.472385 3.764632 11 H 4.308699 2.808784 2.197244 2.768330 3.104940 12 C 3.018310 2.567947 1.539751 2.504510 2.733274 13 H 4.070575 3.517135 2.175307 2.782207 2.561568 14 H 2.769937 2.895703 2.201797 2.733966 3.022686 15 H 3.227377 2.782654 2.189442 3.471218 3.764480 16 B 2.581438 1.563532 2.644210 3.115368 4.117879 17 H 3.687926 2.429678 2.959222 3.269599 4.093224 18 H 2.814875 2.399221 3.715494 4.053833 5.109841 19 H 2.140784 1.107054 2.139269 3.455719 4.292451 20 H 1.091572 2.215400 2.905702 3.649346 4.461796 21 H 1.094356 2.199988 2.932750 2.961675 3.931740 22 H 1.091849 2.172130 3.553515 4.170773 5.197233 6 7 8 9 10 6 H 0.000000 7 H 1.769604 0.000000 8 C 2.760680 3.476208 0.000000 9 H 3.111428 3.761392 1.093588 0.000000 10 H 3.772600 4.337911 1.094352 1.764168 0.000000 11 H 2.572269 3.785969 1.091529 1.764274 1.766046 12 C 3.473572 2.780131 2.486783 2.697467 2.748002 13 H 3.771695 3.186034 2.669134 2.415076 3.014244 14 H 3.769192 2.561344 3.461885 3.686269 3.785802 15 H 4.337717 3.770757 2.782845 3.108730 2.594407 16 B 2.773180 3.474881 3.086651 4.099507 3.419415 17 H 2.657818 3.901636 2.858287 3.777543 3.287157 18 H 3.653063 4.174640 4.280270 5.297564 4.538003 19 H 3.743968 3.818974 2.628484 3.640608 2.408095 20 H 4.304319 3.289514 4.240479 4.951199 4.336511 21 H 3.323625 2.338809 4.369032 5.086703 4.821134 22 H 4.408072 3.873652 4.695196 5.626174 4.789346 11 12 13 14 15 11 H 0.000000 12 C 3.463730 0.000000 13 H 3.685281 1.093823 0.000000 14 H 4.343496 1.091375 1.758144 0.000000 15 H 3.799325 1.094364 1.764804 1.767472 0.000000 16 B 2.758684 3.990714 4.804344 4.360964 4.256885 17 H 2.135501 4.451993 5.065263 5.006376 4.771464 18 H 3.926677 4.941891 5.838884 5.139710 5.155531 19 H 2.991341 2.800561 3.745653 3.301531 2.576598 20 H 4.838930 2.707336 3.760553 2.253631 2.740739 21 H 4.661977 3.390567 4.319606 2.936479 3.881346 22 H 4.934095 4.019963 5.095124 3.803623 4.056192 16 17 18 19 20 16 B 0.000000 17 H 1.197826 0.000000 18 H 1.200099 2.048047 0.000000 19 H 2.091519 2.822745 2.828612 0.000000 20 H 3.540733 4.587542 3.856248 2.497629 0.000000 21 H 2.931683 3.955086 3.071361 3.073678 1.763164 22 H 2.730123 3.925042 2.522550 2.474817 1.760019 21 22 21 H 0.000000 22 H 1.756523 0.000000 Stoichiometry C6H15B Framework group C1[X(C6H15B)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.810097 -1.065544 -0.025990 2 6 0 -0.909150 0.130485 -0.407735 3 6 0 0.598116 -0.023422 0.001436 4 6 0 0.743915 0.109078 1.525701 5 1 0 1.790349 0.006004 1.827498 6 1 0 0.399340 1.086692 1.877423 7 1 0 0.173332 -0.659384 2.055288 8 6 0 1.427763 1.073791 -0.684516 9 1 0 2.485200 0.964309 -0.428049 10 1 0 1.345344 1.008517 -1.773806 11 1 0 1.116221 2.076421 -0.386001 12 6 0 1.162526 -1.386593 -0.439064 13 1 0 2.238101 -1.431120 -0.245139 14 1 0 0.704573 -2.220632 0.095499 15 1 0 1.014021 -1.551165 -1.510742 16 5 0 -1.560112 1.503722 -0.040170 17 1 0 -0.924396 2.513232 0.067257 18 1 0 -2.749858 1.585091 0.094442 19 1 0 -0.898888 0.174995 -1.513846 20 1 0 -1.471581 -2.011878 -0.451886 21 1 0 -1.873316 -1.196118 1.058708 22 1 0 -2.826319 -0.890340 -0.384780 --------------------------------------------------------------------- Rotational constants (GHZ): 3.0271059 2.2078981 1.8155258 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 293 symmetry adapted cartesian basis functions of A symmetry. There are 279 symmetry adapted basis functions of A symmetry. 279 basis functions, 414 primitive gaussians, 293 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 320.4541733212 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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= 279 RedAO= T EigKep= 1.28D-05 NBF= 279 NBsUse= 279 1.00D-06 EigRej= -1.00D+00 NBFU= 279 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262224/Gau-199804.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999882 -0.012312 -0.004330 -0.008138 Ang= -1.76 deg. ExpMin= 3.15D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -262.584998712 A.U. after 10 cycles NFock= 10 Conv=0.40D-08 -V/T= 2.0053 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 -0.001041893 -0.000391416 -0.000269247 2 6 0.003830033 -0.001739607 -0.001955694 3 6 -0.001311707 0.000151396 0.000040117 4 6 0.001555222 -0.001540445 -0.000618006 5 1 -0.000086449 0.000117073 -0.000228757 6 1 -0.000144948 0.000336562 0.000079267 7 1 0.000095710 0.000133256 0.000846853 8 6 0.001494546 -0.000063619 0.002000648 9 1 -0.000083379 -0.000016150 0.000244246 10 1 0.000066508 0.000086284 -0.000225809 11 1 0.000775451 0.001037128 -0.000514823 12 6 0.000328698 0.000795554 0.000038455 13 1 -0.000189307 -0.000125725 -0.000018816 14 1 -0.000485075 -0.000295939 -0.000121782 15 1 -0.000011591 -0.000189339 -0.000003141 16 5 -0.002856249 -0.000678333 0.000836591 17 1 -0.000756539 0.000830987 -0.003133424 18 1 0.001527407 0.001164759 0.001504852 19 1 -0.002838169 -0.000164802 0.000593889 20 1 0.000259523 -0.000076586 0.000791191 21 1 -0.000284107 0.000676150 0.000651423 22 1 0.000156315 -0.000047186 -0.000538034 ------------------------------------------------------------------- Cartesian Forces: Max 0.003830033 RMS 0.001079806 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003523113 RMS 0.000880472 Search for a local minimum. Step number 4 out of a maximum of 121 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 DE= -7.72D-04 DEPred=-8.79D-04 R= 8.79D-01 TightC=F SS= 1.41D+00 RLast= 3.87D-01 DXNew= 1.4270D+00 1.1601D+00 Trust test= 8.79D-01 RLast= 3.87D-01 DXMaxT set to 1.16D+00 ITU= 1 1 1 0 Eigenvalues --- 0.00193 0.00237 0.00238 0.00243 0.00323 Eigenvalues --- 0.00361 0.00376 0.02017 0.04452 0.04692 Eigenvalues --- 0.05114 0.05200 0.05281 0.05297 0.05377 Eigenvalues --- 0.05436 0.05495 0.05526 0.05540 0.05836 Eigenvalues --- 0.06625 0.14101 0.14838 0.15198 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16074 Eigenvalues --- 0.16236 0.16348 0.19933 0.20923 0.26312 Eigenvalues --- 0.28183 0.28519 0.28519 0.29316 0.30574 Eigenvalues --- 0.31493 0.33073 0.34507 0.34810 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.35460 0.39553 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 RFO step: Lambda=-1.06736870D-03. DidBck=F Rises=F RFO-DIIS coefs: 1.66474 -0.66474 Iteration 1 RMS(Cart)= 0.08303086 RMS(Int)= 0.00343965 Iteration 2 RMS(Cart)= 0.00410588 RMS(Int)= 0.00021136 Iteration 3 RMS(Cart)= 0.00001371 RMS(Int)= 0.00021108 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00021108 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92017 -0.00053 -0.01039 -0.00507 -0.01545 2.90472 R2 2.06277 -0.00022 -0.00094 0.00004 -0.00090 2.06187 R3 2.06803 -0.00095 0.00343 -0.00176 0.00166 2.06969 R4 2.06330 -0.00001 0.00093 -0.00009 0.00084 2.06413 R5 2.96570 0.00243 -0.00883 0.00014 -0.00870 2.95701 R6 2.95465 -0.00017 -0.01576 -0.00316 -0.01892 2.93573 R7 2.09203 0.00147 0.00591 0.00425 0.01016 2.10219 R8 2.90440 0.00148 -0.00618 0.00317 -0.00302 2.90139 R9 2.90473 0.00151 -0.00818 0.00390 -0.00428 2.90044 R10 2.90971 0.00002 -0.00528 -0.00149 -0.00677 2.90294 R11 2.06727 -0.00016 0.00159 -0.00040 0.00118 2.06845 R12 2.06851 -0.00019 -0.00034 -0.00089 -0.00124 2.06727 R13 2.06712 -0.00085 0.00267 -0.00153 0.00114 2.06827 R14 2.06658 0.00001 0.00095 -0.00016 0.00079 2.06737 R15 2.06803 -0.00003 0.00060 -0.00015 0.00045 2.06847 R16 2.06269 -0.00138 0.00297 -0.00297 0.00000 2.06269 R17 2.06703 -0.00019 0.00095 -0.00067 0.00027 2.06730 R18 2.06240 0.00005 0.00016 0.00097 0.00113 2.06353 R19 2.06805 -0.00015 0.00107 -0.00048 0.00059 2.06864 R20 2.26356 -0.00325 0.00924 -0.01242 -0.00318 2.26038 R21 2.26786 -0.00238 0.00825 -0.01046 -0.00221 2.26565 A1 1.97557 -0.00126 0.00133 -0.01097 -0.00966 1.96591 A2 1.95076 -0.00023 0.00072 -0.00363 -0.00295 1.94781 A3 1.91481 0.00110 0.00167 0.00837 0.01005 1.92486 A4 1.87675 0.00050 -0.00172 0.00013 -0.00165 1.87509 A5 1.87501 0.00017 -0.00021 0.00440 0.00421 1.87921 A6 1.86616 -0.00023 -0.00205 0.00257 0.00052 1.86668 A7 2.00385 -0.00183 0.00406 -0.01160 -0.00884 1.99501 A8 1.95948 -0.00120 0.01885 0.00284 0.02095 1.98043 A9 1.85808 0.00042 0.00134 -0.00564 -0.00390 1.85418 A10 2.00943 0.00352 0.00712 0.02403 0.03038 2.03981 A11 1.82920 0.00053 0.00165 0.01005 0.01208 1.84128 A12 1.77566 -0.00150 -0.04051 -0.02356 -0.06363 1.71203 A13 1.91901 0.00018 -0.00717 0.00172 -0.00553 1.91349 A14 1.90925 0.00176 -0.00882 0.01841 0.00954 1.91879 A15 1.94366 -0.00130 0.01414 -0.01598 -0.00184 1.94183 A16 1.90693 -0.00075 0.00056 0.00168 0.00218 1.90911 A17 1.90210 0.00062 -0.00077 -0.00282 -0.00357 1.89853 A18 1.88224 -0.00054 0.00220 -0.00293 -0.00068 1.88156 A19 1.93502 0.00002 0.00738 0.00024 0.00762 1.94263 A20 1.94529 -0.00043 0.00165 -0.00289 -0.00126 1.94403 A21 1.94991 0.00010 -0.00349 -0.00167 -0.00516 1.94476 A22 1.87195 0.00024 -0.00223 0.00267 0.00041 1.87236 A23 1.87465 -0.00011 -0.00184 0.00009 -0.00173 1.87292 A24 1.88353 0.00020 -0.00172 0.00187 0.00013 1.88366 A25 1.92387 0.00038 0.00413 0.00175 0.00587 1.92974 A26 1.94010 -0.00038 0.00296 -0.00214 0.00081 1.94091 A27 1.96014 0.00008 -0.00255 -0.00086 -0.00340 1.95674 A28 1.87579 -0.00004 -0.00217 -0.00000 -0.00220 1.87359 A29 1.87948 -0.00024 -0.00091 -0.00041 -0.00131 1.87817 A30 1.88127 0.00019 -0.00167 0.00173 0.00006 1.88134 A31 1.92385 0.00001 -0.00000 0.00052 0.00051 1.92436 A32 1.96344 -0.00067 0.00239 -0.00627 -0.00389 1.95955 A33 1.94287 -0.00004 0.00512 -0.00043 0.00468 1.94755 A34 1.86990 0.00040 -0.00347 0.00431 0.00085 1.87075 A35 1.87646 0.00011 -0.00360 0.00224 -0.00137 1.87510 A36 1.88367 0.00023 -0.00099 0.00015 -0.00086 1.88281 A37 2.14163 0.00091 0.00187 0.00459 0.00628 2.14791 A38 2.09286 -0.00051 0.00400 -0.00265 0.00117 2.09403 A39 2.04760 -0.00040 -0.00635 -0.00271 -0.00923 2.03837 D1 -1.00625 0.00093 -0.03444 0.00676 -0.02771 -1.03397 D2 2.93781 -0.00124 -0.06726 -0.02041 -0.08771 2.85010 D3 1.00920 0.00085 -0.02935 0.00910 -0.02024 0.98896 D4 1.11602 0.00049 -0.03519 -0.00381 -0.03901 1.07701 D5 -1.22311 -0.00169 -0.06801 -0.03099 -0.09900 -1.32211 D6 3.13148 0.00041 -0.03010 -0.00148 -0.03153 3.09994 D7 -3.10024 0.00077 -0.03621 0.00254 -0.03367 -3.13391 D8 0.84382 -0.00140 -0.06903 -0.02463 -0.09367 0.75016 D9 -1.08478 0.00069 -0.03112 0.00488 -0.02620 -1.11098 D10 -1.25355 -0.00033 -0.00836 -0.10955 -0.11784 -1.37140 D11 2.93549 -0.00062 0.00112 -0.12413 -0.12303 2.81246 D12 0.85659 -0.00028 -0.00480 -0.12244 -0.12720 0.72939 D13 1.06234 -0.00038 0.03111 -0.09203 -0.06092 1.00143 D14 -1.03180 -0.00067 0.04059 -0.10662 -0.06611 -1.09791 D15 -3.11070 -0.00033 0.03467 -0.10492 -0.07028 3.10221 D16 2.99757 -0.00023 -0.01315 -0.10309 -0.11619 2.88138 D17 0.90343 -0.00052 -0.00367 -0.11767 -0.12138 0.78205 D18 -1.17548 -0.00017 -0.00959 -0.11598 -0.12554 -1.30102 D19 2.80427 -0.00013 -0.02332 -0.05022 -0.07294 2.73133 D20 -0.38900 -0.00022 -0.03756 -0.06837 -0.10532 -0.49432 D21 0.46785 0.00028 -0.05469 -0.06024 -0.11554 0.35230 D22 -2.72542 0.00020 -0.06892 -0.07839 -0.14793 -2.87335 D23 -1.49898 -0.00093 -0.03527 -0.06822 -0.10348 -1.60246 D24 1.59094 -0.00102 -0.04951 -0.08637 -0.13586 1.45508 D25 -3.13964 -0.00101 -0.00383 -0.02410 -0.02792 3.11562 D26 -1.05569 -0.00098 -0.00070 -0.02247 -0.02315 -1.07884 D27 1.05311 -0.00095 -0.00418 -0.02326 -0.02742 1.02570 D28 -1.04409 0.00079 -0.01885 0.00062 -0.01826 -1.06235 D29 1.03986 0.00082 -0.01572 0.00225 -0.01348 1.02638 D30 -3.13452 0.00086 -0.01921 0.00146 -0.01775 3.13091 D31 1.00859 0.00007 -0.01632 -0.00356 -0.01989 0.98870 D32 3.09254 0.00011 -0.01319 -0.00193 -0.01512 3.07743 D33 -1.08184 0.00014 -0.01668 -0.00272 -0.01939 -1.10122 D34 -3.11736 0.00061 -0.01293 0.01148 -0.00144 -3.11881 D35 -1.03929 0.00056 -0.01111 0.01124 0.00016 -1.03913 D36 1.07008 0.00059 -0.01293 0.01136 -0.00155 1.06853 D37 1.06428 -0.00024 0.00105 -0.00292 -0.00189 1.06240 D38 -3.14083 -0.00028 0.00287 -0.00315 -0.00029 -3.14111 D39 -1.03146 -0.00025 0.00105 -0.00304 -0.00200 -1.03346 D40 -1.00085 -0.00026 0.00040 0.00118 0.00157 -0.99928 D41 1.07722 -0.00030 0.00222 0.00095 0.00317 1.08039 D42 -3.09660 -0.00028 0.00040 0.00106 0.00146 -3.09513 D43 3.03254 0.00049 -0.04962 0.02731 -0.02229 3.01024 D44 -1.16488 0.00056 -0.05244 0.02900 -0.02343 -1.18831 D45 0.95186 0.00036 -0.04839 0.02445 -0.02393 0.92794 D46 -1.13063 0.00030 -0.05005 0.01731 -0.03272 -1.16335 D47 0.95513 0.00038 -0.05287 0.01900 -0.03386 0.92128 D48 3.07188 0.00018 -0.04882 0.01445 -0.03435 3.03753 D49 0.93760 -0.00055 -0.04855 0.01610 -0.03248 0.90511 D50 3.02336 -0.00048 -0.05138 0.01779 -0.03362 2.98975 D51 -1.14308 -0.00068 -0.04733 0.01324 -0.03412 -1.17719 Item Value Threshold Converged? Maximum Force 0.003523 0.000450 NO RMS Force 0.000880 0.000300 NO Maximum Displacement 0.298770 0.001800 NO RMS Displacement 0.083050 0.001200 NO Predicted change in Energy=-6.496263D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.098091 0.155191 -0.000227 2 6 0 0.036383 -0.153380 1.499578 3 6 0 1.497435 -0.049347 2.050071 4 6 0 2.283172 -1.312414 1.669845 5 1 0 3.318861 -1.256851 2.019650 6 1 0 1.837973 -2.207797 2.113489 7 1 0 2.313001 -1.453252 0.584875 8 6 0 1.472085 0.094149 3.577986 9 1 0 2.488147 0.190990 3.971803 10 1 0 0.917443 0.987278 3.882642 11 1 0 1.010235 -0.767217 4.063971 12 6 0 2.223302 1.176365 1.475130 13 1 0 3.190541 1.309714 1.968519 14 1 0 2.417751 1.078035 0.405119 15 1 0 1.647266 2.094415 1.629019 16 5 0 -0.800441 -1.379957 1.956368 17 1 0 -0.539255 -2.021583 2.931484 18 1 0 -1.806265 -1.670156 1.371955 19 1 0 -0.538866 0.635796 2.032298 20 1 0 0.243799 1.159614 -0.254657 21 1 0 0.475350 -0.550978 -0.610170 22 1 0 -1.141542 0.071193 -0.312083 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.537112 0.000000 3 C 2.606004 1.564780 0.000000 4 C 3.257824 2.533853 1.535349 0.000000 5 H 4.212994 3.501825 2.185540 1.094578 0.000000 6 H 3.714815 2.800579 2.186069 1.093953 1.762422 7 H 2.956822 2.776569 2.186984 1.094479 1.763209 8 C 3.908041 2.538167 1.534848 2.505451 2.768427 9 H 4.739929 3.498804 2.175391 2.757036 2.568507 10 H 4.098823 2.785025 2.183872 3.471350 3.778050 11 H 4.312415 2.810924 2.192828 2.765764 3.122298 12 C 2.933997 2.559577 1.536167 2.497102 2.723470 13 H 4.002997 3.508456 2.172627 2.790714 2.570280 14 H 2.710241 2.895710 2.196324 2.707747 2.978322 15 H 3.075923 2.768444 2.189851 3.465910 3.765343 16 B 2.584229 1.553520 2.656979 3.097633 4.121627 17 H 3.678029 2.423199 2.968957 3.171868 4.037488 18 H 2.851777 2.390031 3.741831 4.115850 5.182398 19 H 2.134578 1.112431 2.148547 3.448303 4.297013 20 H 1.091095 2.200980 2.888764 3.738138 4.524133 21 H 1.095235 2.191303 2.893644 3.007736 3.936974 22 H 1.092291 2.172569 3.543797 4.191787 5.205369 6 7 8 9 10 6 H 0.000000 7 H 1.769648 0.000000 8 C 2.752740 3.472794 0.000000 9 H 3.103262 3.769017 1.094007 0.000000 10 H 3.766402 4.333479 1.094588 1.763274 0.000000 11 H 2.562187 3.777824 1.091530 1.763769 1.766279 12 C 3.465333 2.777676 2.481435 2.697124 2.745385 13 H 3.771385 3.212247 2.649731 2.399593 2.989115 14 H 3.748515 2.539822 3.453896 3.676008 3.788447 15 H 4.333603 3.757576 2.798254 3.133487 2.614806 16 B 2.769700 3.402923 3.157058 4.164693 3.502208 17 H 2.520913 3.736969 2.989946 3.891388 3.475617 18 H 3.757579 4.199393 4.327462 5.353975 4.558957 19 H 3.707017 3.819987 2.593541 3.622476 2.380787 20 H 4.414631 3.437074 4.163298 4.882447 4.195323 21 H 3.467003 2.370484 4.353196 5.059283 4.769385 22 H 4.467069 3.881022 4.686599 5.616108 4.761759 11 12 13 14 15 11 H 0.000000 12 C 3.457042 0.000000 13 H 3.668555 1.093968 0.000000 14 H 4.332811 1.091972 1.759290 0.000000 15 H 3.811002 1.094676 1.764288 1.767656 0.000000 16 B 2.845346 3.988659 4.812736 4.336457 4.262592 17 H 2.292789 4.469850 5.092762 4.973332 4.839290 18 H 3.999365 4.934647 5.848384 5.131242 5.115169 19 H 2.914764 2.869185 3.790344 3.403656 2.658830 20 H 4.790683 2.628854 3.694365 2.273330 2.528202 21 H 4.709613 3.222968 4.181397 2.730827 3.658614 22 H 4.948022 3.967078 5.049953 3.767848 3.954586 16 17 18 19 20 16 B 0.000000 17 H 1.196141 0.000000 18 H 1.198931 2.039840 0.000000 19 H 2.034072 2.805387 2.712889 0.000000 20 H 3.525406 4.569975 3.854377 2.473280 0.000000 21 H 2.983616 3.966789 3.222909 3.069154 1.762422 22 H 2.714416 3.906813 2.511998 2.485582 1.762704 21 22 21 H 0.000000 22 H 1.757922 0.000000 Stoichiometry C6H15B Framework group C1[X(C6H15B)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.776563 -1.088881 -0.017199 2 6 0 -0.916285 0.134605 -0.371767 3 6 0 0.596888 -0.012895 -0.001512 4 6 0 0.785878 0.228998 1.502837 5 1 0 1.833087 0.106502 1.796860 6 1 0 0.485677 1.242492 1.784695 7 1 0 0.195994 -0.474908 2.098185 8 6 0 1.430446 1.006491 -0.790047 9 1 0 2.493506 0.896820 -0.556110 10 1 0 1.316949 0.860875 -1.868952 11 1 0 1.146201 2.035077 -0.560581 12 6 0 1.120574 -1.415234 -0.346487 13 1 0 2.204708 -1.459612 -0.207017 14 1 0 0.681784 -2.188460 0.287538 15 1 0 0.912957 -1.677521 -1.388800 16 5 0 -1.594782 1.488928 -0.026987 17 1 0 -0.979974 2.497360 0.162298 18 1 0 -2.790506 1.576545 -0.024846 19 1 0 -0.943752 0.223434 -1.480305 20 1 0 -1.437141 -1.999128 -0.513921 21 1 0 -1.776019 -1.283481 1.060608 22 1 0 -2.815190 -0.919132 -0.309671 --------------------------------------------------------------------- Rotational constants (GHZ): 3.0310694 2.2155855 1.8196706 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 293 symmetry adapted cartesian basis functions of A symmetry. There are 279 symmetry adapted basis functions of A symmetry. 279 basis functions, 414 primitive gaussians, 293 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 320.9669545132 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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= 279 RedAO= T EigKep= 1.20D-05 NBF= 279 NBsUse= 279 1.00D-06 EigRej= -1.00D+00 NBFU= 279 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262224/Gau-199804.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999672 0.024453 -0.007606 -0.000498 Ang= 2.94 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) = -262.585290232 A.U. after 10 cycles NFock= 10 Conv=0.26D-08 -V/T= 2.0052 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 -0.001927777 -0.000650356 -0.003884906 2 6 0.002183454 0.001276673 0.001061135 3 6 -0.000191702 -0.000496103 0.000032668 4 6 0.002374292 -0.002891519 -0.000937851 5 1 -0.000475431 0.000558866 -0.000224129 6 1 0.000002359 0.000461307 -0.000049019 7 1 0.000197228 0.000051156 0.000834209 8 6 0.000110534 -0.000351161 0.002792176 9 1 -0.000294601 -0.000499726 -0.000153858 10 1 0.000081934 0.000009255 -0.000356827 11 1 -0.000218305 0.000104498 -0.000231329 12 6 0.001818192 0.002712442 -0.000639467 13 1 -0.000243383 -0.000266981 -0.000160670 14 1 -0.000310771 0.000149771 0.000334773 15 1 0.000134402 -0.000324845 0.000189368 16 5 -0.003247696 -0.002897625 0.002452208 17 1 0.000154450 0.001081013 -0.001380715 18 1 0.001737268 0.001007603 0.000267641 19 1 -0.001388899 0.000395086 -0.000399203 20 1 -0.000310361 -0.000307227 -0.000071477 21 1 -0.000568481 0.000790231 0.000771251 22 1 0.000383292 0.000087643 -0.000245977 ------------------------------------------------------------------- Cartesian Forces: Max 0.003884906 RMS 0.001230755 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003543599 RMS 0.000848493 Search for a local minimum. Step number 5 out of a maximum of 121 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 DE= -2.92D-04 DEPred=-6.50D-04 R= 4.49D-01 Trust test= 4.49D-01 RLast= 4.84D-01 DXMaxT set to 1.16D+00 ITU= 0 1 1 1 0 Eigenvalues --- 0.00211 0.00237 0.00238 0.00286 0.00303 Eigenvalues --- 0.00384 0.00558 0.01858 0.04353 0.04659 Eigenvalues --- 0.05183 0.05238 0.05289 0.05354 0.05382 Eigenvalues --- 0.05409 0.05477 0.05488 0.05571 0.05900 Eigenvalues --- 0.06441 0.14431 0.14845 0.15523 0.15995 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16068 Eigenvalues --- 0.16263 0.16307 0.20565 0.22288 0.26204 Eigenvalues --- 0.28270 0.28485 0.28524 0.28950 0.30440 Eigenvalues --- 0.31649 0.32984 0.34393 0.34804 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34924 0.35208 0.37486 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 RFO step: Lambda=-5.93727035D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.69511 0.50803 -0.20314 Iteration 1 RMS(Cart)= 0.04342580 RMS(Int)= 0.00053752 Iteration 2 RMS(Cart)= 0.00083827 RMS(Int)= 0.00004510 Iteration 3 RMS(Cart)= 0.00000025 RMS(Int)= 0.00004510 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90472 0.00354 0.00154 0.00713 0.00867 2.91339 R2 2.06187 -0.00036 -0.00001 0.00011 0.00010 2.06197 R3 2.06969 -0.00124 0.00054 -0.00340 -0.00286 2.06683 R4 2.06413 -0.00030 0.00003 -0.00076 -0.00073 2.06340 R5 2.95701 0.00324 -0.00005 0.00844 0.00839 2.96540 R6 2.93573 0.00176 0.00095 0.00533 0.00629 2.94201 R7 2.10219 0.00081 -0.00129 0.00377 0.00248 2.10467 R8 2.90139 0.00266 -0.00097 0.00836 0.00739 2.90878 R9 2.90044 0.00198 -0.00119 0.00812 0.00692 2.90737 R10 2.90294 0.00258 0.00045 0.00578 0.00623 2.90916 R11 2.06845 -0.00049 0.00012 -0.00123 -0.00110 2.06735 R12 2.06727 -0.00040 0.00027 -0.00090 -0.00063 2.06664 R13 2.06827 -0.00083 0.00047 -0.00237 -0.00190 2.06637 R14 2.06737 -0.00037 0.00005 -0.00083 -0.00078 2.06659 R15 2.06847 -0.00013 0.00005 -0.00014 -0.00009 2.06838 R16 2.06269 -0.00009 0.00091 -0.00205 -0.00115 2.06155 R17 2.06730 -0.00032 0.00021 -0.00097 -0.00077 2.06653 R18 2.06353 -0.00040 -0.00030 0.00030 0.00001 2.06354 R19 2.06864 -0.00032 0.00015 -0.00079 -0.00065 2.06799 R20 2.26038 -0.00167 0.00379 -0.00702 -0.00322 2.25716 R21 2.26565 -0.00183 0.00320 -0.00617 -0.00297 2.26268 A1 1.96591 0.00021 0.00335 -0.00353 -0.00017 1.96574 A2 1.94781 -0.00026 0.00112 -0.00230 -0.00117 1.94664 A3 1.92486 0.00048 -0.00255 0.00627 0.00371 1.92857 A4 1.87509 -0.00001 -0.00002 -0.00131 -0.00131 1.87378 A5 1.87921 -0.00033 -0.00135 0.00072 -0.00064 1.87857 A6 1.86668 -0.00012 -0.00078 0.00025 -0.00054 1.86614 A7 1.99501 0.00268 0.00394 0.00411 0.00784 2.00285 A8 1.98043 -0.00120 -0.00063 -0.00255 -0.00336 1.97707 A9 1.85418 -0.00075 0.00160 -0.00808 -0.00640 1.84778 A10 2.03981 -0.00122 -0.00709 0.01231 0.00498 2.04478 A11 1.84128 0.00011 -0.00318 0.00645 0.00326 1.84454 A12 1.71203 0.00007 0.00702 -0.01758 -0.01050 1.70153 A13 1.91349 0.00072 -0.00051 0.00590 0.00541 1.91890 A14 1.91879 -0.00071 -0.00560 0.00679 0.00116 1.91995 A15 1.94183 0.00032 0.00488 -0.00891 -0.00402 1.93780 A16 1.90911 -0.00030 -0.00049 -0.00196 -0.00248 1.90663 A17 1.89853 -0.00036 0.00085 -0.00104 -0.00016 1.89837 A18 1.88156 0.00032 0.00088 -0.00093 -0.00006 1.88150 A19 1.94263 -0.00076 -0.00007 -0.00435 -0.00443 1.93821 A20 1.94403 -0.00020 0.00089 -0.00100 -0.00012 1.94391 A21 1.94476 0.00040 0.00051 0.00258 0.00309 1.94785 A22 1.87236 0.00048 -0.00081 0.00249 0.00167 1.87403 A23 1.87292 0.00005 -0.00003 -0.00122 -0.00125 1.87167 A24 1.88366 0.00006 -0.00057 0.00166 0.00109 1.88476 A25 1.92974 0.00006 -0.00053 0.00068 0.00015 1.92989 A26 1.94091 -0.00039 0.00066 -0.00199 -0.00134 1.93958 A27 1.95674 -0.00024 0.00026 0.00050 0.00076 1.95750 A28 1.87359 0.00030 0.00001 0.00121 0.00121 1.87480 A29 1.87817 0.00007 0.00012 -0.00089 -0.00076 1.87741 A30 1.88134 0.00024 -0.00053 0.00055 0.00002 1.88136 A31 1.92436 -0.00019 -0.00016 -0.00005 -0.00020 1.92416 A32 1.95955 0.00009 0.00192 -0.00197 -0.00006 1.95949 A33 1.94755 -0.00022 0.00014 -0.00113 -0.00099 1.94655 A34 1.87075 0.00011 -0.00132 0.00283 0.00152 1.87226 A35 1.87510 0.00017 -0.00068 0.00130 0.00062 1.87571 A36 1.88281 0.00006 -0.00004 -0.00071 -0.00076 1.88205 A37 2.14791 -0.00013 -0.00134 0.00385 0.00245 2.15035 A38 2.09403 -0.00089 0.00087 -0.00551 -0.00471 2.08932 A39 2.03837 0.00103 0.00087 0.00271 0.00352 2.04189 D1 -1.03397 -0.00047 -0.00207 0.00214 0.00013 -1.03383 D2 2.85010 -0.00022 0.00619 -0.01904 -0.01288 2.83722 D3 0.98896 0.00063 -0.00280 0.00706 0.00424 0.99320 D4 1.07701 -0.00052 0.00114 -0.00374 -0.00254 1.07447 D5 -1.32211 -0.00027 0.00940 -0.02491 -0.01555 -1.33766 D6 3.09994 0.00058 0.00042 0.00119 0.00157 3.10151 D7 -3.13391 -0.00052 -0.00080 -0.00079 -0.00153 -3.13544 D8 0.75016 -0.00027 0.00746 -0.02197 -0.01454 0.73561 D9 -1.11098 0.00058 -0.00152 0.00413 0.00258 -1.10840 D10 -1.37140 0.00052 0.03338 0.02266 0.05608 -1.31532 D11 2.81246 0.00088 0.03785 0.01713 0.05499 2.86744 D12 0.72939 0.00074 0.03732 0.01954 0.05686 0.78624 D13 1.00143 0.00035 0.02808 0.03788 0.06601 1.06744 D14 -1.09791 0.00071 0.03256 0.03235 0.06492 -1.03298 D15 3.10221 0.00057 0.03202 0.03475 0.06679 -3.11418 D16 2.88138 -0.00006 0.03141 0.02620 0.05759 2.93897 D17 0.78205 0.00031 0.03588 0.02067 0.05650 0.83855 D18 -1.30102 0.00017 0.03535 0.02307 0.05837 -1.24266 D19 2.73133 0.00079 0.01511 -0.03728 -0.02210 2.70923 D20 -0.49432 0.00098 0.02064 -0.02176 -0.00106 -0.49538 D21 0.35230 -0.00069 0.01852 -0.05514 -0.03660 0.31570 D22 -2.87335 -0.00050 0.02404 -0.03962 -0.01556 -2.88891 D23 -1.60246 -0.00042 0.02077 -0.05652 -0.03585 -1.63830 D24 1.45508 -0.00023 0.02629 -0.04100 -0.01480 1.44027 D25 3.11562 0.00032 0.00734 -0.02038 -0.01304 3.10258 D26 -1.07884 0.00029 0.00684 -0.02084 -0.01398 -1.09282 D27 1.02570 0.00050 0.00708 -0.01763 -0.01054 1.01515 D28 -1.06235 -0.00029 -0.00019 -0.00959 -0.00980 -1.07215 D29 1.02638 -0.00033 -0.00069 -0.01005 -0.01074 1.01563 D30 3.13091 -0.00011 -0.00046 -0.00684 -0.00730 3.12361 D31 0.98870 -0.00028 0.00108 -0.01242 -0.01136 0.97734 D32 3.07743 -0.00032 0.00058 -0.01288 -0.01230 3.06512 D33 -1.10122 -0.00010 0.00081 -0.00967 -0.00886 -1.11008 D34 -3.11881 -0.00021 -0.00351 -0.02659 -0.03010 3.13427 D35 -1.03913 -0.00004 -0.00344 -0.02592 -0.02936 -1.06849 D36 1.06853 -0.00017 -0.00348 -0.02626 -0.02974 1.03878 D37 1.06240 -0.00046 0.00090 -0.03685 -0.03594 1.02645 D38 -3.14111 -0.00030 0.00096 -0.03617 -0.03520 3.10688 D39 -1.03346 -0.00043 0.00093 -0.03652 -0.03558 -1.06904 D40 -0.99928 -0.00004 -0.00036 -0.03399 -0.03435 -1.03364 D41 1.08039 0.00012 -0.00029 -0.03331 -0.03361 1.04679 D42 -3.09513 -0.00001 -0.00032 -0.03366 -0.03399 -3.12913 D43 3.01024 -0.00036 -0.00837 0.04487 0.03651 3.04675 D44 -1.18831 -0.00029 -0.00888 0.04713 0.03825 -1.15006 D45 0.92794 -0.00030 -0.00749 0.04399 0.03651 0.96445 D46 -1.16335 0.00050 -0.00532 0.04592 0.04060 -1.12275 D47 0.92128 0.00057 -0.00583 0.04818 0.04234 0.96362 D48 3.03753 0.00056 -0.00445 0.04504 0.04061 3.07813 D49 0.90511 0.00012 -0.00493 0.04248 0.03754 0.94265 D50 2.98975 0.00019 -0.00545 0.04474 0.03928 3.02902 D51 -1.17719 0.00018 -0.00406 0.04161 0.03754 -1.13965 Item Value Threshold Converged? Maximum Force 0.003544 0.000450 NO RMS Force 0.000848 0.000300 NO Maximum Displacement 0.138871 0.001800 NO RMS Displacement 0.043436 0.001200 NO Predicted change in Energy=-3.150462D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.093463 0.111156 -0.023194 2 6 0 0.038755 -0.149774 1.490500 3 6 0 1.501448 -0.047690 2.049576 4 6 0 2.304924 -1.298184 1.649571 5 1 0 3.339967 -1.227923 1.996807 6 1 0 1.875089 -2.204460 2.085358 7 1 0 2.335300 -1.427025 0.564137 8 6 0 1.471804 0.066691 3.583544 9 1 0 2.487473 0.130966 3.983834 10 1 0 0.936623 0.966862 3.901809 11 1 0 0.987431 -0.791869 4.050846 12 6 0 2.217756 1.198543 1.498437 13 1 0 3.198668 1.310215 1.968780 14 1 0 2.380011 1.139645 0.420190 15 1 0 1.649719 2.111372 1.702506 16 5 0 -0.830375 -1.341976 1.987532 17 1 0 -0.574783 -1.973497 2.968619 18 1 0 -1.842369 -1.619528 1.410903 19 1 0 -0.532422 0.664880 1.991016 20 1 0 0.260629 1.102352 -0.310852 21 1 0 0.472550 -0.619868 -0.607535 22 1 0 -1.136452 0.028919 -0.335718 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.541700 0.000000 3 C 2.620181 1.569222 0.000000 4 C 3.246020 2.545519 1.539258 0.000000 5 H 4.202616 3.509523 2.185380 1.093995 0.000000 6 H 3.699090 2.819168 2.189188 1.093619 1.762763 7 H 2.934254 2.786330 2.191895 1.093476 1.761119 8 C 3.931997 2.545843 1.538511 2.509427 2.771965 9 H 4.766330 3.505959 2.178421 2.743097 2.553743 10 H 4.147163 2.804898 2.186117 3.474947 3.771230 11 H 4.310637 2.804931 2.196155 2.785366 3.153355 12 C 2.973131 2.562434 1.539464 2.502816 2.719461 13 H 4.030363 3.513597 2.175083 2.775683 2.542222 14 H 2.715226 2.879174 2.199212 2.731305 3.002102 15 H 3.165058 2.784409 2.191801 3.472344 3.754256 16 B 2.587982 1.556847 2.667662 3.153765 4.171912 17 H 3.678097 2.426362 2.977265 3.238618 4.101899 18 H 2.847907 2.388543 3.749625 4.166564 5.230033 19 H 2.134558 1.113742 2.155879 3.467093 4.310236 20 H 1.091145 2.204976 2.904109 3.712812 4.498644 21 H 1.093719 2.193381 2.906245 2.985336 3.921022 22 H 1.091907 2.179018 3.557248 4.188752 5.201794 6 7 8 9 10 6 H 0.000000 7 H 1.769269 0.000000 8 C 2.750513 3.477589 0.000000 9 H 3.071390 3.760960 1.093594 0.000000 10 H 3.773260 4.339014 1.094541 1.763686 0.000000 11 H 2.578079 3.791743 1.090924 1.762454 1.765766 12 C 3.470205 2.789326 2.487007 2.718394 2.733345 13 H 3.757444 3.195451 2.671305 2.440670 2.995219 14 H 3.769717 2.571092 3.461629 3.705204 3.772916 15 H 4.338637 3.779703 2.784003 3.135011 2.579795 16 B 2.841299 3.472000 3.135542 4.142813 3.481015 17 H 2.614453 3.814283 2.954492 3.851862 3.435244 18 H 3.823156 4.266964 4.306674 5.332142 4.540575 19 H 3.746747 3.825687 2.628859 3.657343 2.429078 20 H 4.391276 3.386386 4.207833 4.934243 4.268705 21 H 3.424868 2.343962 4.362913 5.069945 4.802839 22 H 4.463067 3.870733 4.707976 5.639307 4.809783 11 12 13 14 15 11 H 0.000000 12 C 3.462691 0.000000 13 H 3.693687 1.093563 0.000000 14 H 4.341853 1.091976 1.759950 0.000000 15 H 3.792378 1.094334 1.764086 1.766894 0.000000 16 B 2.804335 3.998069 4.823655 4.349894 4.261187 17 H 2.237850 4.474545 5.101115 4.991688 4.820540 18 H 3.957535 4.943056 5.857189 5.140334 5.118527 19 H 2.945330 2.844453 3.786553 3.342927 2.633879 20 H 4.810480 2.667045 3.724513 2.242229 2.645998 21 H 4.689904 3.284431 4.218334 2.791149 3.765859 22 H 4.942319 3.997857 5.074021 3.764388 4.031590 16 17 18 19 20 16 B 0.000000 17 H 1.194436 0.000000 18 H 1.197359 2.039252 0.000000 19 H 2.028856 2.813989 2.696480 0.000000 20 H 3.528116 4.573149 3.846514 2.473643 0.000000 21 H 2.992228 3.964606 3.229901 3.068063 1.760390 22 H 2.714872 3.904330 2.503274 2.486562 1.762019 21 22 21 H 0.000000 22 H 1.756046 0.000000 Stoichiometry C6H15B Framework group C1[X(C6H15B)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.792453 -1.082984 -0.011941 2 6 0 -0.919234 0.137857 -0.363900 3 6 0 0.599975 -0.014559 -0.001645 4 6 0 0.795842 0.141514 1.517102 5 1 0 1.844397 -0.000815 1.794772 6 1 0 0.500463 1.138189 1.856799 7 1 0 0.209957 -0.593222 2.076200 8 6 0 1.425511 1.058611 -0.732270 9 1 0 2.485636 0.965517 -0.480446 10 1 0 1.336240 0.953682 -1.818106 11 1 0 1.111871 2.069537 -0.468123 12 6 0 1.134644 -1.392880 -0.430958 13 1 0 2.213425 -1.449986 -0.261101 14 1 0 0.674384 -2.208534 0.130542 15 1 0 0.959378 -1.577927 -1.495198 16 5 0 -1.597567 1.497616 -0.025237 17 1 0 -0.983556 2.499408 0.189425 18 1 0 -2.791785 1.583732 -0.035056 19 1 0 -0.956530 0.229318 -1.473253 20 1 0 -1.462478 -1.993879 -0.513921 21 1 0 -1.788125 -1.283063 1.063313 22 1 0 -2.831151 -0.905384 -0.297993 --------------------------------------------------------------------- Rotational constants (GHZ): 3.0210264 2.1974332 1.8068597 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 293 symmetry adapted cartesian basis functions of A symmetry. There are 279 symmetry adapted basis functions of A symmetry. 279 basis functions, 414 primitive gaussians, 293 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 320.2013400661 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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= 279 RedAO= T EigKep= 1.26D-05 NBF= 279 NBsUse= 279 1.00D-06 EigRej= -1.00D+00 NBFU= 279 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262224/Gau-199804.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999811 -0.019397 -0.000718 -0.000648 Ang= -2.23 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) = -262.585603904 A.U. after 9 cycles NFock= 9 Conv=0.10D-07 -V/T= 2.0053 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 -0.000502290 -0.000353066 -0.001738030 2 6 0.001082854 0.000467585 0.001606328 3 6 -0.000706662 -0.000129062 -0.000664793 4 6 0.000643068 -0.001051015 -0.000304933 5 1 -0.000309884 0.000416783 0.000108461 6 1 -0.000293237 0.000221064 -0.000026981 7 1 -0.000009071 0.000085381 0.000379852 8 6 -0.000120344 -0.000034619 0.000784528 9 1 -0.000001860 -0.000072062 -0.000321602 10 1 -0.000004709 -0.000030322 -0.000321303 11 1 -0.000006302 -0.000059056 -0.000273770 12 6 0.000885264 0.000993395 -0.000352919 13 1 -0.000056085 -0.000121418 0.000014870 14 1 0.000010050 -0.000110119 0.000467548 15 1 -0.000228785 -0.000273628 0.000122946 16 5 -0.000493797 -0.002421688 0.000207354 17 1 -0.000092993 0.000891522 -0.000702706 18 1 0.000875213 0.001126657 0.000378866 19 1 -0.000448682 0.000353384 -0.000053584 20 1 -0.000231578 -0.000134428 0.000107602 21 1 -0.000136753 0.000174020 0.000335792 22 1 0.000146583 0.000060691 0.000246473 ------------------------------------------------------------------- Cartesian Forces: Max 0.002421688 RMS 0.000603066 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001183853 RMS 0.000341271 Search for a local minimum. Step number 6 out of a maximum of 121 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 DE= -3.14D-04 DEPred=-3.15D-04 R= 9.96D-01 TightC=F SS= 1.41D+00 RLast= 2.49D-01 DXNew= 1.9511D+00 7.4674D-01 Trust test= 9.96D-01 RLast= 2.49D-01 DXMaxT set to 1.16D+00 ITU= 1 0 1 1 1 0 Eigenvalues --- 0.00194 0.00237 0.00239 0.00267 0.00295 Eigenvalues --- 0.00418 0.00693 0.01981 0.04351 0.04641 Eigenvalues --- 0.05119 0.05241 0.05303 0.05330 0.05414 Eigenvalues --- 0.05421 0.05465 0.05488 0.05536 0.05941 Eigenvalues --- 0.06320 0.13239 0.14872 0.15195 0.15840 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16058 0.16122 Eigenvalues --- 0.16269 0.16390 0.20446 0.21724 0.26233 Eigenvalues --- 0.26506 0.28499 0.28523 0.29551 0.30412 Eigenvalues --- 0.31638 0.33668 0.34071 0.34721 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34892 0.35359 0.36540 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 RFO step: Lambda=-2.16457613D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.41992 -0.22486 -0.17835 -0.01671 Iteration 1 RMS(Cart)= 0.02821074 RMS(Int)= 0.00119383 Iteration 2 RMS(Cart)= 0.00112666 RMS(Int)= 0.00038612 Iteration 3 RMS(Cart)= 0.00000097 RMS(Int)= 0.00038612 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91339 0.00105 0.00036 0.00631 0.00668 2.92007 R2 2.06197 -0.00023 -0.00016 -0.00032 -0.00048 2.06149 R3 2.06683 -0.00037 -0.00079 -0.00179 -0.00258 2.06425 R4 2.06340 -0.00021 -0.00012 -0.00095 -0.00107 2.06234 R5 2.96540 -0.00033 0.00161 -0.00085 0.00075 2.96615 R6 2.94201 0.00011 -0.00145 0.00377 0.00232 2.94434 R7 2.10467 0.00046 0.00317 0.00035 0.00353 2.10819 R8 2.90878 0.00024 0.00236 0.00220 0.00456 2.91333 R9 2.90737 -0.00014 0.00187 0.00125 0.00312 2.91048 R10 2.90916 0.00059 0.00116 0.00355 0.00471 2.91388 R11 2.06735 -0.00023 -0.00019 -0.00112 -0.00131 2.06604 R12 2.06664 -0.00008 -0.00052 -0.00027 -0.00079 2.06585 R13 2.06637 -0.00039 -0.00051 -0.00164 -0.00215 2.06422 R14 2.06659 -0.00012 -0.00015 -0.00069 -0.00084 2.06576 R15 2.06838 -0.00012 0.00006 -0.00049 -0.00043 2.06795 R16 2.06155 -0.00007 -0.00041 -0.00058 -0.00099 2.06056 R17 2.06653 -0.00006 -0.00024 -0.00044 -0.00069 2.06585 R18 2.06354 -0.00045 0.00023 -0.00128 -0.00105 2.06249 R19 2.06799 -0.00009 -0.00013 -0.00053 -0.00066 2.06733 R20 2.25716 -0.00107 -0.00174 -0.00579 -0.00753 2.24962 R21 2.26268 -0.00118 -0.00147 -0.00624 -0.00771 2.25497 A1 1.96574 0.00005 -0.00192 0.00016 -0.00177 1.96397 A2 1.94664 -0.00016 -0.00105 -0.00102 -0.00208 1.94456 A3 1.92857 -0.00025 0.00356 -0.00266 0.00091 1.92948 A4 1.87378 0.00014 -0.00092 0.00214 0.00121 1.87499 A5 1.87857 0.00004 0.00054 -0.00031 0.00024 1.87881 A6 1.86614 0.00021 -0.00018 0.00191 0.00174 1.86788 A7 2.00285 0.00118 0.00167 0.00548 0.00688 2.00973 A8 1.97707 -0.00080 0.00315 -0.00751 -0.00464 1.97243 A9 1.84778 -0.00025 -0.00341 -0.00125 -0.00472 1.84306 A10 2.04478 -0.00039 0.00819 -0.00405 0.00401 2.04880 A11 1.84454 -0.00010 0.00377 0.00220 0.00612 1.85066 A12 1.70153 0.00025 -0.01784 0.00674 -0.01106 1.69047 A13 1.91890 0.00008 0.00102 0.00289 0.00389 1.92279 A14 1.91995 -0.00034 0.00213 -0.00454 -0.00241 1.91754 A15 1.93780 0.00039 -0.00169 0.00292 0.00122 1.93902 A16 1.90663 -0.00005 -0.00060 -0.00350 -0.00410 1.90254 A17 1.89837 0.00000 -0.00078 0.00341 0.00262 1.90098 A18 1.88150 -0.00009 -0.00010 -0.00129 -0.00139 1.88011 A19 1.93821 -0.00060 -0.00019 -0.00616 -0.00635 1.93186 A20 1.94391 -0.00034 -0.00026 -0.00261 -0.00287 1.94104 A21 1.94785 0.00014 0.00021 0.00173 0.00194 1.94979 A22 1.87403 0.00047 0.00072 0.00358 0.00429 1.87831 A23 1.87167 0.00025 -0.00091 0.00226 0.00135 1.87302 A24 1.88476 0.00013 0.00044 0.00163 0.00207 1.88683 A25 1.92989 -0.00030 0.00131 -0.00318 -0.00187 1.92802 A26 1.93958 -0.00029 -0.00033 -0.00242 -0.00275 1.93683 A27 1.95750 -0.00025 -0.00041 -0.00138 -0.00179 1.95571 A28 1.87480 0.00032 0.00002 0.00292 0.00294 1.87774 A29 1.87741 0.00028 -0.00060 0.00207 0.00147 1.87888 A30 1.88136 0.00030 -0.00002 0.00243 0.00241 1.88377 A31 1.92416 -0.00007 0.00001 -0.00065 -0.00063 1.92352 A32 1.95949 -0.00000 -0.00072 -0.00050 -0.00123 1.95826 A33 1.94655 -0.00047 0.00062 -0.00431 -0.00369 1.94286 A34 1.87226 0.00005 0.00071 0.00134 0.00205 1.87431 A35 1.87571 0.00027 -0.00010 0.00246 0.00236 1.87808 A36 1.88205 0.00027 -0.00051 0.00205 0.00154 1.88359 A37 2.15035 0.00006 0.00230 -0.00224 -0.00225 2.14810 A38 2.08932 -0.00088 -0.00165 -0.00932 -0.01328 2.07604 A39 2.04189 0.00079 -0.00048 0.00479 0.00196 2.04386 D1 -1.03383 -0.00027 -0.00622 -0.00422 -0.01046 -1.04429 D2 2.83722 -0.00008 -0.02421 0.00471 -0.01947 2.81775 D3 0.99320 0.00009 -0.00291 0.00064 -0.00228 0.99092 D4 1.07447 -0.00017 -0.00956 -0.00207 -0.01164 1.06283 D5 -1.33766 0.00002 -0.02755 0.00686 -0.02065 -1.35831 D6 3.10151 0.00019 -0.00625 0.00279 -0.00347 3.09805 D7 -3.13544 -0.00017 -0.00812 -0.00207 -0.01021 3.13753 D8 0.73561 0.00001 -0.02611 0.00686 -0.01922 0.71640 D9 -1.10840 0.00018 -0.00481 0.00279 -0.00203 -1.11044 D10 -1.31532 0.00007 0.00035 0.01101 0.01133 -1.30399 D11 2.86744 0.00029 -0.00088 0.01638 0.01547 2.88291 D12 0.78624 0.00038 -0.00106 0.01907 0.01798 0.80422 D13 1.06744 -0.00026 0.01662 0.00044 0.01710 1.08453 D14 -1.03298 -0.00004 0.01539 0.00582 0.02124 -1.01175 D15 -3.11418 0.00005 0.01521 0.00850 0.02375 -3.09043 D16 2.93897 -0.00019 0.00119 0.00815 0.00933 2.94830 D17 0.83855 0.00003 -0.00004 0.01352 0.01347 0.85202 D18 -1.24266 0.00012 -0.00022 0.01621 0.01599 -1.22667 D19 2.70923 0.00045 -0.02409 0.04563 0.02147 2.73070 D20 -0.49538 -0.00003 -0.02193 -0.08570 -0.10746 -0.60284 D21 0.31570 -0.00004 -0.03928 0.05063 0.01109 0.32679 D22 -2.88891 -0.00052 -0.03712 -0.08071 -0.11784 -3.00675 D23 -1.63830 0.00006 -0.03612 0.04537 0.00921 -1.62909 D24 1.44027 -0.00043 -0.03396 -0.08596 -0.11971 1.32056 D25 3.10258 0.00036 -0.01102 0.02353 0.01252 3.11510 D26 -1.09282 0.00033 -0.01041 0.02220 0.01180 -1.08102 D27 1.01515 0.00036 -0.00988 0.02367 0.01380 1.02895 D28 -1.07215 -0.00004 -0.00815 0.01753 0.00937 -1.06278 D29 1.01563 -0.00007 -0.00754 0.01619 0.00866 1.02429 D30 3.12361 -0.00004 -0.00701 0.01766 0.01065 3.13426 D31 0.97734 -0.00017 -0.00906 0.01595 0.00688 0.98422 D32 3.06512 -0.00021 -0.00845 0.01462 0.00617 3.07129 D33 -1.11008 -0.00018 -0.00792 0.01609 0.00816 -1.10192 D34 3.13427 -0.00014 -0.01325 -0.00021 -0.01345 3.12082 D35 -1.06849 -0.00012 -0.01258 -0.00020 -0.01277 -1.08126 D36 1.03878 -0.00012 -0.01312 0.00027 -0.01284 1.02594 D37 1.02645 0.00000 -0.01543 0.00127 -0.01417 1.01229 D38 3.10688 0.00002 -0.01476 0.00128 -0.01348 3.09339 D39 -1.06904 0.00002 -0.01530 0.00175 -0.01356 -1.08259 D40 -1.03364 0.00008 -0.01411 -0.00015 -0.01426 -1.04790 D41 1.04679 0.00010 -0.01344 -0.00014 -0.01358 1.03321 D42 -3.12913 0.00010 -0.01398 0.00033 -0.01365 3.14041 D43 3.04675 -0.00023 0.00973 -0.00753 0.00221 3.04896 D44 -1.15006 -0.00022 0.01017 -0.00661 0.00356 -1.14650 D45 0.96445 -0.00021 0.00945 -0.00741 0.00204 0.96649 D46 -1.12275 0.00011 0.00941 0.00013 0.00954 -1.11321 D47 0.96362 0.00013 0.00985 0.00105 0.01089 0.97451 D48 3.07813 0.00013 0.00912 0.00025 0.00937 3.08750 D49 0.94265 0.00001 0.00820 -0.00288 0.00532 0.94797 D50 3.02902 0.00002 0.00864 -0.00196 0.00668 3.03570 D51 -1.13965 0.00002 0.00792 -0.00276 0.00516 -1.13450 Item Value Threshold Converged? Maximum Force 0.001184 0.000450 NO RMS Force 0.000341 0.000300 NO Maximum Displacement 0.161054 0.001800 NO RMS Displacement 0.028244 0.001200 NO Predicted change in Energy=-1.093678D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.093482 0.091413 -0.037100 2 6 0 0.045611 -0.158316 1.481464 3 6 0 1.506933 -0.050359 2.044125 4 6 0 2.324179 -1.294549 1.643072 5 1 0 3.351762 -1.215789 2.008002 6 1 0 1.891691 -2.205116 2.066052 7 1 0 2.372628 -1.413849 0.558351 8 6 0 1.470035 0.051727 3.580456 9 1 0 2.484354 0.106223 3.984394 10 1 0 0.937853 0.952788 3.900445 11 1 0 0.978390 -0.808231 4.036234 12 6 0 2.216924 1.208612 1.506967 13 1 0 3.196483 1.320256 1.979284 14 1 0 2.378129 1.162635 0.428497 15 1 0 1.640443 2.112956 1.722921 16 5 0 -0.831263 -1.342957 1.986751 17 1 0 -0.588128 -1.954261 2.978900 18 1 0 -1.892933 -1.534302 1.476692 19 1 0 -0.535258 0.656899 1.974003 20 1 0 0.247481 1.085346 -0.330167 21 1 0 0.481660 -0.635428 -0.615155 22 1 0 -1.135210 -0.005893 -0.347521 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.545234 0.000000 3 C 2.629245 1.569619 0.000000 4 C 3.254067 2.551276 1.541669 0.000000 5 H 4.214371 3.510858 2.182412 1.093299 0.000000 6 H 3.692994 2.817649 2.188949 1.093202 1.764637 7 H 2.949928 2.800626 2.194552 1.092337 1.760517 8 C 3.941176 2.545362 1.540160 2.509078 2.760453 9 H 4.776806 3.504583 2.178190 2.733058 2.531054 10 H 4.160515 2.807511 2.185424 3.473925 3.756463 11 H 4.307008 2.796304 2.195957 2.788347 3.148447 12 C 2.995038 2.565880 1.541958 2.509152 2.723346 13 H 4.049658 3.515963 2.176550 2.776897 2.540956 14 H 2.733708 2.879980 2.200135 2.741507 3.016571 15 H 3.192304 2.785761 2.191102 3.476343 3.753722 16 B 2.587993 1.558075 2.672314 3.174471 4.185011 17 H 3.677733 2.422677 2.981264 3.271267 4.124405 18 H 2.858765 2.377249 3.752753 4.227197 5.281151 19 H 2.135293 1.115607 2.162331 3.477649 4.314746 20 H 1.090893 2.206683 2.917757 3.724278 4.516504 21 H 1.092352 2.193988 2.909512 2.988127 3.931317 22 H 1.091342 2.182374 3.564108 4.194099 5.210111 6 7 8 9 10 6 H 0.000000 7 H 1.769341 0.000000 8 C 2.750373 3.477888 0.000000 9 H 3.061629 3.749783 1.093151 0.000000 10 H 3.774541 4.339256 1.094314 1.765045 0.000000 11 H 2.582058 3.795569 1.090402 1.762623 1.766712 12 C 3.474463 2.793103 2.489093 2.724780 2.725840 13 H 3.760088 3.189533 2.674610 2.449790 2.987859 14 H 3.776236 2.579761 3.463177 3.711024 3.764685 15 H 4.338964 3.785588 2.779953 3.139016 2.565391 16 B 2.857286 3.508599 3.127461 4.133281 3.473103 17 H 2.654378 3.862277 2.936306 3.833635 3.410103 18 H 3.888536 4.364959 4.272103 5.304764 4.480351 19 H 3.753623 3.840295 2.639720 3.669192 2.443110 20 H 4.390038 3.398778 4.225633 4.957592 4.288620 21 H 3.411888 2.357714 4.364884 5.071161 4.808449 22 H 4.452420 3.886885 4.713769 5.646175 4.823056 11 12 13 14 15 11 H 0.000000 12 C 3.463931 0.000000 13 H 3.698843 1.093199 0.000000 14 H 4.342736 1.091421 1.760536 0.000000 15 H 3.784583 1.093986 1.765037 1.767152 0.000000 16 B 2.785885 4.004016 4.828612 4.359626 4.257026 17 H 2.210276 4.476458 5.103429 5.001828 4.804817 18 H 3.914451 4.941196 5.856898 5.158890 5.084079 19 H 2.947971 2.845526 3.790246 3.336492 2.629984 20 H 4.815114 2.696101 3.753046 2.263007 2.685422 21 H 4.681028 3.303789 4.233919 2.814042 3.789853 22 H 4.932379 4.018824 5.092765 3.783016 4.059618 16 17 18 19 20 16 B 0.000000 17 H 1.190449 0.000000 18 H 1.193279 2.033596 0.000000 19 H 2.021684 2.798352 2.625254 0.000000 20 H 3.525401 4.570271 3.835187 2.470920 0.000000 21 H 2.999046 3.975048 3.289755 3.067241 1.759864 22 H 2.707203 3.893651 2.497585 2.487711 1.761516 21 22 21 H 0.000000 22 H 1.755623 0.000000 Stoichiometry C6H15B Framework group C1[X(C6H15B)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.801680 -1.084287 -0.002463 2 6 0 -0.921879 0.137710 -0.349478 3 6 0 0.600995 -0.016543 -0.001966 4 6 0 0.814519 0.110694 1.519534 5 1 0 1.869464 -0.022224 1.773950 6 1 0 0.508593 1.096052 1.880875 7 1 0 0.249413 -0.643798 2.071437 8 6 0 1.414388 1.079190 -0.716008 9 1 0 2.474624 0.993740 -0.463869 10 1 0 1.324603 0.988135 -1.802825 11 1 0 1.087333 2.080671 -0.434856 12 6 0 1.141533 -1.382656 -0.470143 13 1 0 2.221032 -1.437814 -0.306667 14 1 0 0.686677 -2.213776 0.071654 15 1 0 0.960223 -1.537384 -1.537846 16 5 0 -1.602067 1.495996 -0.003068 17 1 0 -0.989589 2.497158 0.196217 18 1 0 -2.784778 1.597329 -0.124902 19 1 0 -0.975865 0.240864 -1.458993 20 1 0 -1.485004 -1.988790 -0.523651 21 1 0 -1.781019 -1.299436 1.068293 22 1 0 -2.842630 -0.895347 -0.270329 --------------------------------------------------------------------- Rotational constants (GHZ): 3.0167046 2.1873325 1.8000149 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 293 symmetry adapted cartesian basis functions of A symmetry. There are 279 symmetry adapted basis functions of A symmetry. 279 basis functions, 414 primitive gaussians, 293 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 319.8406659336 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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= 279 RedAO= T EigKep= 1.28D-05 NBF= 279 NBsUse= 279 1.00D-06 EigRej= -1.00D+00 NBFU= 279 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262224/Gau-199804.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999968 -0.007395 -0.002978 -0.001036 Ang= -0.92 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) = -262.585285768 A.U. after 10 cycles NFock= 10 Conv=0.36D-08 -V/T= 2.0053 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 0.000677419 0.000242540 0.000255437 2 6 0.001672084 -0.001273381 -0.000585469 3 6 -0.000642219 0.000032988 -0.001055772 4 6 -0.000577608 0.000862637 0.000251984 5 1 0.000078401 -0.000057364 0.000147618 6 1 -0.000114156 -0.000088982 0.000044982 7 1 -0.000110287 -0.000004475 -0.000320784 8 6 -0.000163588 0.000177843 -0.000578321 9 1 0.000127966 0.000141877 -0.000067390 10 1 -0.000036705 -0.000067710 0.000032167 11 1 0.000007318 -0.000124038 0.000035600 12 6 -0.000186111 -0.000661239 0.000094702 13 1 0.000106071 0.000065258 0.000023505 14 1 0.000089660 -0.000057532 0.000035334 15 1 -0.000132415 -0.000011880 0.000053802 16 5 -0.003519818 0.006392541 0.005233413 17 1 0.001651084 -0.002599448 -0.001130797 18 1 0.000767156 -0.001986236 -0.002520402 19 1 0.000173086 -0.000812765 -0.000019761 20 1 0.000023922 0.000063312 -0.000054692 21 1 0.000283631 -0.000284942 -0.000195728 22 1 -0.000174890 0.000050993 0.000320571 ------------------------------------------------------------------- Cartesian Forces: Max 0.006392541 RMS 0.001305549 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002384935 RMS 0.000574706 Search for a local minimum. Step number 7 out of a maximum of 121 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 DE= 3.18D-04 DEPred=-1.09D-04 R=-2.91D+00 Trust test=-2.91D+00 RLast= 2.20D-01 DXMaxT set to 5.80D-01 ITU= -1 1 0 1 1 1 0 Eigenvalues --- 0.00111 0.00237 0.00240 0.00260 0.00308 Eigenvalues --- 0.00605 0.01754 0.03038 0.04023 0.04647 Eigenvalues --- 0.05100 0.05261 0.05323 0.05339 0.05428 Eigenvalues --- 0.05464 0.05467 0.05502 0.05550 0.05922 Eigenvalues --- 0.06060 0.12552 0.14838 0.15115 0.15792 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16005 0.16058 0.16156 Eigenvalues --- 0.16275 0.16405 0.20022 0.21961 0.25067 Eigenvalues --- 0.26522 0.28510 0.28530 0.29343 0.30322 Eigenvalues --- 0.31625 0.33776 0.34094 0.34707 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34814 0.34910 0.35237 0.36469 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 3 RFO step: Lambda=-7.89646368D-04. EnCoef did 5 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.38086 0.05308 0.30681 0.00031 0.25893 Iteration 1 RMS(Cart)= 0.02169696 RMS(Int)= 0.00108445 Iteration 2 RMS(Cart)= 0.00107525 RMS(Int)= 0.00030732 Iteration 3 RMS(Cart)= 0.00000116 RMS(Int)= 0.00030732 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00030732 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92007 -0.00038 -0.00099 0.00440 0.00341 2.92348 R2 2.06149 0.00008 0.00084 -0.00160 -0.00076 2.06073 R3 2.06425 0.00044 0.00146 -0.00374 -0.00229 2.06196 R4 2.06234 0.00007 0.00049 -0.00129 -0.00079 2.06154 R5 2.96615 -0.00190 0.00048 -0.00137 -0.00089 2.96526 R6 2.94434 -0.00024 0.00605 -0.00717 -0.00112 2.94321 R7 2.10819 -0.00069 -0.00852 0.01331 0.00479 2.11298 R8 2.91333 -0.00099 -0.00381 0.00785 0.00404 2.91737 R9 2.91048 -0.00057 -0.00155 0.00426 0.00271 2.91319 R10 2.91388 -0.00067 -0.00263 0.00570 0.00307 2.91695 R11 2.06604 0.00012 0.00051 -0.00156 -0.00105 2.06499 R12 2.06585 0.00014 0.00130 -0.00237 -0.00107 2.06479 R13 2.06422 0.00031 0.00107 -0.00301 -0.00195 2.06227 R14 2.06576 0.00010 0.00039 -0.00103 -0.00064 2.06511 R15 2.06795 -0.00003 -0.00003 -0.00039 -0.00042 2.06753 R16 2.06056 0.00011 0.00010 -0.00134 -0.00123 2.05933 R17 2.06585 0.00011 0.00042 -0.00108 -0.00066 2.06518 R18 2.06249 -0.00002 0.00029 -0.00112 -0.00083 2.06166 R19 2.06733 0.00007 0.00020 -0.00081 -0.00061 2.06673 R20 2.24962 0.00073 0.00371 -0.01301 -0.00930 2.24033 R21 2.25497 0.00071 0.00381 -0.01286 -0.00905 2.24592 A1 1.96397 0.00013 0.00318 -0.00767 -0.00449 1.95949 A2 1.94456 0.00003 0.00244 -0.00538 -0.00294 1.94162 A3 1.92948 -0.00049 -0.00592 0.00898 0.00306 1.93254 A4 1.87499 -0.00002 0.00110 -0.00004 0.00108 1.87606 A5 1.87881 0.00013 -0.00079 0.00216 0.00137 1.88018 A6 1.86788 0.00025 -0.00011 0.00241 0.00230 1.87018 A7 2.00973 -0.00106 -0.00799 0.01091 0.00388 2.01361 A8 1.97243 0.00030 -0.00800 0.00617 -0.00103 1.97140 A9 1.84306 0.00035 0.00703 -0.01237 -0.00548 1.83758 A10 2.04880 0.00068 -0.01595 0.02650 0.01122 2.06002 A11 1.85066 0.00022 -0.00941 0.01925 0.00950 1.86016 A12 1.69047 -0.00038 0.04507 -0.06967 -0.02493 1.66554 A13 1.92279 -0.00022 -0.00125 0.00428 0.00304 1.92583 A14 1.91754 0.00003 0.00180 -0.00061 0.00121 1.91875 A15 1.93902 0.00012 -0.00351 0.00341 -0.00010 1.93892 A16 1.90254 0.00015 0.00315 -0.00663 -0.00347 1.89907 A17 1.90098 0.00003 -0.00030 0.00150 0.00119 1.90217 A18 1.88011 -0.00011 0.00021 -0.00229 -0.00207 1.87804 A19 1.93186 0.00007 0.00159 -0.00599 -0.00441 1.92745 A20 1.94104 -0.00009 0.00153 -0.00503 -0.00350 1.93754 A21 1.94979 -0.00012 -0.00026 0.00070 0.00044 1.95023 A22 1.87831 -0.00000 -0.00283 0.00723 0.00441 1.88272 A23 1.87302 0.00010 0.00104 0.00016 0.00120 1.87421 A24 1.88683 0.00005 -0.00126 0.00355 0.00229 1.88912 A25 1.92802 -0.00016 -0.00206 0.00162 -0.00044 1.92758 A26 1.93683 0.00008 0.00110 -0.00389 -0.00279 1.93404 A27 1.95571 0.00000 0.00255 -0.00525 -0.00270 1.95301 A28 1.87774 0.00001 -0.00109 0.00363 0.00255 1.88029 A29 1.87888 0.00009 0.00022 0.00103 0.00124 1.88012 A30 1.88377 -0.00002 -0.00087 0.00338 0.00251 1.88628 A31 1.92352 0.00011 0.00038 -0.00077 -0.00040 1.92313 A32 1.95826 0.00000 0.00087 -0.00350 -0.00263 1.95563 A33 1.94286 -0.00018 -0.00036 -0.00262 -0.00298 1.93988 A34 1.87431 -0.00006 -0.00100 0.00358 0.00258 1.87690 A35 1.87808 0.00003 -0.00006 0.00233 0.00228 1.88035 A36 1.88359 0.00010 0.00009 0.00147 0.00155 1.88514 A37 2.14810 0.00079 -0.00235 0.01304 0.00907 2.15718 A38 2.07604 -0.00018 0.00903 -0.01116 -0.00375 2.07229 A39 2.04386 0.00004 0.00166 0.00915 0.00919 2.05305 D1 -1.04429 0.00006 0.02700 -0.02833 -0.00135 -1.04564 D2 2.81775 -0.00015 0.06828 -0.09138 -0.02307 2.79468 D3 0.99092 -0.00002 0.01569 -0.00685 0.00884 0.99976 D4 1.06283 0.00014 0.03246 -0.03763 -0.00519 1.05765 D5 -1.35831 -0.00007 0.07374 -0.10067 -0.02691 -1.38522 D6 3.09805 0.00006 0.02116 -0.01615 0.00501 3.10305 D7 3.13753 0.00015 0.03002 -0.03219 -0.00219 3.13534 D8 0.71640 -0.00007 0.07130 -0.09524 -0.02392 0.69248 D9 -1.11044 0.00007 0.01872 -0.01071 0.00800 -1.10244 D10 -1.30399 -0.00004 -0.00495 -0.01233 -0.01725 -1.32124 D11 2.88291 -0.00011 -0.00924 -0.00644 -0.01564 2.86727 D12 0.80422 -0.00006 -0.00847 -0.00535 -0.01378 0.79044 D13 1.08453 -0.00002 -0.04428 0.04457 0.00022 1.08475 D14 -1.01175 -0.00009 -0.04857 0.05046 0.00183 -1.00992 D15 -3.09043 -0.00004 -0.04780 0.05155 0.00369 -3.08675 D16 2.94830 -0.00003 -0.00313 -0.01591 -0.01902 2.92928 D17 0.85202 -0.00010 -0.00743 -0.01002 -0.01741 0.83461 D18 -1.22667 -0.00006 -0.00666 -0.00893 -0.01555 -1.24222 D19 2.73070 -0.00228 0.02721 -0.13241 -0.10550 2.62520 D20 -0.60284 0.00184 0.10906 -0.06254 0.04626 -0.55658 D21 0.32679 -0.00173 0.06511 -0.18986 -0.12443 0.20235 D22 -3.00675 0.00238 0.14696 -0.11999 0.02732 -2.97943 D23 -1.62909 -0.00199 0.05515 -0.17916 -0.12409 -1.75317 D24 1.32056 0.00213 0.13700 -0.10930 0.02767 1.34823 D25 3.11510 0.00007 0.00836 -0.00333 0.00503 3.12013 D26 -1.08102 0.00005 0.00688 -0.00149 0.00539 -1.07563 D27 1.02895 -0.00003 0.00616 0.00003 0.00619 1.03514 D28 -1.06278 0.00007 0.01182 -0.00561 0.00621 -1.05657 D29 1.02429 0.00005 0.01034 -0.00377 0.00656 1.03086 D30 3.13426 -0.00003 0.00962 -0.00226 0.00736 -3.14156 D31 0.98422 0.00003 0.01368 -0.01124 0.00244 0.98667 D32 3.07129 0.00002 0.01220 -0.00940 0.00280 3.07409 D33 -1.10192 -0.00006 0.01148 -0.00788 0.00360 -1.09832 D34 3.12082 -0.00001 0.03078 -0.03236 -0.00158 3.11924 D35 -1.08126 -0.00005 0.02881 -0.02928 -0.00047 -1.08173 D36 1.02594 -0.00001 0.03022 -0.03128 -0.00106 1.02488 D37 1.01229 0.00014 0.02920 -0.03309 -0.00389 1.00840 D38 3.09339 0.00010 0.02723 -0.03001 -0.00278 3.09061 D39 -1.08259 0.00014 0.02864 -0.03202 -0.00337 -1.08596 D40 -1.04790 0.00009 0.02771 -0.02998 -0.00226 -1.05016 D41 1.03321 0.00005 0.02574 -0.02690 -0.00116 1.03205 D42 3.14041 0.00009 0.02716 -0.02890 -0.00174 3.13866 D43 3.04896 0.00004 0.00308 -0.00253 0.00054 3.04949 D44 -1.14650 0.00004 0.00264 -0.00083 0.00181 -1.14470 D45 0.96649 0.00004 0.00312 -0.00326 -0.00014 0.96635 D46 -1.11321 -0.00013 -0.00091 0.00597 0.00506 -1.10815 D47 0.97451 -0.00013 -0.00134 0.00767 0.00633 0.98084 D48 3.08750 -0.00013 -0.00086 0.00525 0.00438 3.09189 D49 0.94797 -0.00000 0.00279 -0.00237 0.00042 0.94840 D50 3.03570 0.00000 0.00236 -0.00067 0.00169 3.03739 D51 -1.13450 0.00000 0.00284 -0.00310 -0.00025 -1.13475 Item Value Threshold Converged? Maximum Force 0.002385 0.000450 NO RMS Force 0.000575 0.000300 NO Maximum Displacement 0.123781 0.001800 NO RMS Displacement 0.021850 0.001200 NO Predicted change in Energy=-3.944984D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.103034 0.099808 -0.032087 2 6 0 0.046345 -0.158904 1.485835 3 6 0 1.508238 -0.050755 2.045653 4 6 0 2.325560 -1.301519 1.657189 5 1 0 3.350182 -1.217948 2.027673 6 1 0 1.886482 -2.205328 2.086370 7 1 0 2.379619 -1.428909 0.574691 8 6 0 1.475392 0.063892 3.582625 9 1 0 2.490757 0.116923 3.983196 10 1 0 0.946726 0.969877 3.893650 11 1 0 0.981185 -0.791036 4.043503 12 6 0 2.220934 1.204592 1.499009 13 1 0 3.201247 1.316376 1.968910 14 1 0 2.377555 1.149728 0.420722 15 1 0 1.644539 2.109450 1.711383 16 5 0 -0.846999 -1.329455 1.993274 17 1 0 -0.563027 -2.019764 2.914313 18 1 0 -1.890767 -1.524520 1.459409 19 1 0 -0.546005 0.649122 1.982280 20 1 0 0.232554 1.097715 -0.316229 21 1 0 0.475521 -0.618961 -0.614524 22 1 0 -1.144721 -0.000578 -0.340178 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.547040 0.000000 3 C 2.633604 1.569147 0.000000 4 C 3.273445 2.555339 1.543804 0.000000 5 H 4.231288 3.511482 2.180693 1.092745 0.000000 6 H 3.709406 2.816842 2.187901 1.092638 1.766574 7 H 2.978040 2.808428 2.195983 1.091308 1.760015 8 C 3.944473 2.547223 1.541593 2.508872 2.752423 9 H 4.780224 3.505430 2.178883 2.729390 2.518841 10 H 4.155771 2.807563 2.184509 3.473065 3.747673 11 H 4.310403 2.795565 2.194814 2.786114 3.139741 12 C 2.994266 2.566735 1.543583 2.513277 2.724589 13 H 4.049975 3.516137 2.177433 2.778016 2.539376 14 H 2.731426 2.877764 2.199380 2.745937 3.022281 15 H 3.183137 2.783977 2.190160 3.478712 3.752443 16 B 2.588120 1.557481 2.680477 3.190433 4.198803 17 H 3.658613 2.423775 2.986922 3.231126 4.091730 18 H 2.838836 2.370234 3.750853 4.226850 5.280574 19 H 2.134396 1.118143 2.171119 3.486628 4.320681 20 H 1.090492 2.204812 2.919732 3.745848 4.536052 21 H 1.091141 2.192568 2.909623 3.008191 3.950148 22 H 1.090921 2.185870 3.568318 4.210080 5.224257 6 7 8 9 10 6 H 0.000000 7 H 1.769516 0.000000 8 C 2.749024 3.477607 0.000000 9 H 3.058749 3.744309 1.092811 0.000000 10 H 3.772444 4.338530 1.094090 1.766234 0.000000 11 H 2.578789 3.794095 1.089749 1.762622 1.767614 12 C 3.476263 2.795509 2.489675 2.725254 2.722682 13 H 3.760958 3.186770 2.674204 2.449659 2.984552 14 H 3.777823 2.583231 3.462741 3.710893 3.760432 15 H 4.337795 3.788455 2.777492 3.138054 2.558878 16 B 2.871888 3.526093 3.140215 4.146373 3.480777 17 H 2.592300 3.805537 2.990555 3.877311 3.489471 18 H 3.888983 4.362117 4.285105 5.316163 4.494320 19 H 3.751762 3.854711 2.643793 3.675435 2.446316 20 H 4.406592 3.433286 4.220722 4.954441 4.271939 21 H 3.435433 2.386596 4.368306 5.073631 4.803132 22 H 4.465115 3.911277 4.717789 5.649962 4.820916 11 12 13 14 15 11 H 0.000000 12 C 3.463229 0.000000 13 H 3.697810 1.092848 0.000000 14 H 4.340618 1.090983 1.761569 0.000000 15 H 3.780429 1.093664 1.765963 1.767537 0.000000 16 B 2.799212 4.009725 4.836249 4.360850 4.255971 17 H 2.273639 4.488874 5.117946 4.991062 4.834335 18 H 3.932385 4.935149 5.853109 5.142864 5.076182 19 H 2.941939 2.863223 3.806219 3.352056 2.646588 20 H 4.809895 2.694469 3.752707 2.268662 2.669929 21 H 4.688553 3.292239 4.224836 2.796020 3.771032 22 H 4.935682 4.020283 5.094477 3.782671 4.054762 16 17 18 19 20 16 B 0.000000 17 H 1.185529 0.000000 18 H 1.188492 2.030986 0.000000 19 H 2.001370 2.826999 2.608927 0.000000 20 H 3.519998 4.559388 3.812807 2.467901 0.000000 21 H 3.009065 3.936181 3.274226 3.065118 1.759258 22 H 2.701768 3.873911 2.473357 2.484831 1.761734 21 22 21 H 0.000000 22 H 1.755804 0.000000 Stoichiometry C6H15B Framework group C1[X(C6H15B)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.804899 -1.084872 0.007070 2 6 0 -0.921912 0.135948 -0.344023 3 6 0 0.602000 -0.015936 -0.002193 4 6 0 0.829239 0.138659 1.516950 5 1 0 1.887145 0.011524 1.759360 6 1 0 0.523403 1.129947 1.859980 7 1 0 0.272238 -0.606890 2.086916 8 6 0 1.416371 1.065802 -0.739179 9 1 0 2.476851 0.981769 -0.489068 10 1 0 1.319790 0.953929 -1.823241 11 1 0 1.091353 2.071247 -0.472731 12 6 0 1.137914 -1.391611 -0.452708 13 1 0 2.217710 -1.446277 -0.293436 14 1 0 0.681548 -2.211304 0.104140 15 1 0 0.949184 -1.559359 -1.516824 16 5 0 -1.611385 1.495792 -0.025909 17 1 0 -1.018273 2.478415 0.270991 18 1 0 -2.793505 1.573162 -0.121399 19 1 0 -0.990840 0.239790 -1.455198 20 1 0 -1.489020 -1.987673 -0.516709 21 1 0 -1.776121 -1.299180 1.076571 22 1 0 -2.846816 -0.895992 -0.255307 --------------------------------------------------------------------- Rotational constants (GHZ): 3.0176068 2.1773296 1.7948850 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 293 symmetry adapted cartesian basis functions of A symmetry. There are 279 symmetry adapted basis functions of A symmetry. 279 basis functions, 414 primitive gaussians, 293 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 319.6232032858 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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= 279 RedAO= T EigKep= 1.27D-05 NBF= 279 NBsUse= 279 1.00D-06 EigRej= -1.00D+00 NBFU= 279 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262224/Gau-199804.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999980 0.005955 -0.001992 -0.000212 Ang= 0.72 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) = -262.585432384 A.U. after 10 cycles NFock= 10 Conv=0.24D-08 -V/T= 2.0053 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 0.001125206 0.000358294 0.001671644 2 6 -0.002506903 0.000809725 0.001981803 3 6 -0.000247192 0.000044142 -0.000702609 4 6 -0.001754933 0.002240898 0.000789164 5 1 0.000376434 -0.000327465 0.000199553 6 1 0.000178027 -0.000322684 -0.000049946 7 1 -0.000178189 -0.000150822 -0.001002986 8 6 -0.000737956 0.000326876 -0.002066958 9 1 0.000163907 0.000147848 0.000092606 10 1 -0.000018277 -0.000058599 0.000366648 11 1 -0.000426016 -0.000641320 0.000460883 12 6 -0.001020769 -0.001814511 0.000350772 13 1 0.000253453 0.000152965 0.000003356 14 1 0.000312876 0.000146571 -0.000208389 15 1 -0.000009501 0.000251064 -0.000000530 16 5 0.004659469 -0.000459068 -0.003392027 17 1 0.000286647 -0.000920775 0.003281557 18 1 -0.002822618 0.000221969 -0.000729553 19 1 0.002021200 0.000633473 -0.000405481 20 1 0.000060522 0.000212077 -0.000345500 21 1 0.000583515 -0.000807179 -0.000699974 22 1 -0.000298902 -0.000043480 0.000405966 ------------------------------------------------------------------- Cartesian Forces: Max 0.004659469 RMS 0.001210760 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003527176 RMS 0.000724817 Search for a local minimum. Step number 8 out of a maximum of 121 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 5 6 7 8 DE= -1.47D-04 DEPred=-3.94D-04 R= 3.72D-01 Trust test= 3.72D-01 RLast= 2.26D-01 DXMaxT set to 5.80D-01 ITU= 0 -1 1 0 1 1 1 0 Eigenvalues --- 0.00210 0.00236 0.00240 0.00285 0.00298 Eigenvalues --- 0.00469 0.01860 0.03423 0.04414 0.04643 Eigenvalues --- 0.05075 0.05290 0.05349 0.05353 0.05424 Eigenvalues --- 0.05477 0.05501 0.05515 0.05528 0.05993 Eigenvalues --- 0.06162 0.12270 0.14852 0.15021 0.15790 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16005 0.16051 0.16093 0.16147 Eigenvalues --- 0.16268 0.16367 0.20224 0.21047 0.26463 Eigenvalues --- 0.26945 0.28509 0.28555 0.29363 0.30466 Eigenvalues --- 0.31575 0.33863 0.34308 0.34730 0.34812 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34824 0.34877 0.35397 0.38254 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 4 3 RFO step: Lambda=-4.58846767D-04. EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.38550 0.00000 0.61450 0.00000 0.00000 En-DIIS coefs: 0.00000 Iteration 1 RMS(Cart)= 0.01810173 RMS(Int)= 0.00041004 Iteration 2 RMS(Cart)= 0.00046784 RMS(Int)= 0.00001490 Iteration 3 RMS(Cart)= 0.00000039 RMS(Int)= 0.00001489 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92348 -0.00120 -0.00620 0.00000 -0.00620 2.91728 R2 2.06073 0.00030 0.00076 0.00000 0.00076 2.06149 R3 2.06196 0.00121 0.00299 0.00000 0.00299 2.06495 R4 2.06154 0.00018 0.00114 0.00000 0.00114 2.06269 R5 2.96526 -0.00353 0.00009 0.00000 0.00009 2.96534 R6 2.94321 -0.00062 -0.00074 0.00000 -0.00074 2.94248 R7 2.11298 -0.00079 -0.00511 0.00000 -0.00511 2.10787 R8 2.91737 -0.00188 -0.00528 0.00000 -0.00528 2.91209 R9 2.91319 -0.00114 -0.00358 0.00000 -0.00358 2.90961 R10 2.91695 -0.00129 -0.00478 0.00000 -0.00478 2.91217 R11 2.06499 0.00040 0.00145 0.00000 0.00145 2.06644 R12 2.06479 0.00017 0.00114 0.00000 0.00114 2.06593 R13 2.06227 0.00100 0.00252 0.00000 0.00252 2.06479 R14 2.06511 0.00019 0.00091 0.00000 0.00091 2.06602 R15 2.06753 0.00006 0.00052 0.00000 0.00052 2.06805 R16 2.05933 0.00089 0.00136 0.00000 0.00136 2.06069 R17 2.06518 0.00024 0.00083 0.00000 0.00083 2.06601 R18 2.06166 0.00024 0.00115 0.00000 0.00115 2.06281 R19 2.06673 0.00021 0.00078 0.00000 0.00078 2.06750 R20 2.24033 0.00316 0.01034 0.00000 0.01034 2.25067 R21 2.24592 0.00277 0.01030 0.00000 0.01030 2.25622 A1 1.95949 0.00052 0.00384 0.00000 0.00385 1.96333 A2 1.94162 0.00014 0.00309 0.00000 0.00309 1.94471 A3 1.93254 -0.00079 -0.00244 0.00000 -0.00244 1.93010 A4 1.87606 -0.00019 -0.00140 0.00000 -0.00139 1.87467 A5 1.88018 0.00010 -0.00099 0.00000 -0.00099 1.87919 A6 1.87018 0.00023 -0.00248 0.00000 -0.00249 1.86770 A7 2.01361 -0.00025 -0.00661 0.00000 -0.00659 2.00702 A8 1.97140 0.00079 0.00348 0.00000 0.00356 1.97496 A9 1.83758 0.00013 0.00627 0.00000 0.00634 1.84392 A10 2.06002 -0.00096 -0.00936 0.00000 -0.00935 2.05067 A11 1.86016 -0.00042 -0.00960 0.00000 -0.00965 1.85052 A12 1.66554 0.00097 0.02211 0.00000 0.02214 1.68768 A13 1.92583 -0.00032 -0.00426 0.00000 -0.00425 1.92158 A14 1.91875 -0.00060 0.00074 0.00000 0.00073 1.91948 A15 1.93892 0.00047 -0.00068 0.00000 -0.00068 1.93824 A16 1.89907 0.00056 0.00465 0.00000 0.00465 1.90371 A17 1.90217 -0.00032 -0.00234 0.00000 -0.00233 1.89984 A18 1.87804 0.00023 0.00213 0.00000 0.00213 1.88017 A19 1.92745 0.00041 0.00661 0.00000 0.00661 1.93407 A20 1.93754 0.00038 0.00391 0.00000 0.00392 1.94146 A21 1.95023 -0.00028 -0.00146 0.00000 -0.00146 1.94877 A22 1.88272 -0.00040 -0.00534 0.00000 -0.00533 1.87739 A23 1.87421 0.00002 -0.00156 0.00000 -0.00156 1.87265 A24 1.88912 -0.00016 -0.00268 0.00000 -0.00268 1.88644 A25 1.92758 -0.00005 0.00142 0.00000 0.00142 1.92900 A26 1.93404 0.00048 0.00341 0.00000 0.00341 1.93744 A27 1.95301 0.00005 0.00276 0.00000 0.00276 1.95577 A28 1.88029 -0.00023 -0.00337 0.00000 -0.00337 1.87692 A29 1.88012 -0.00001 -0.00167 0.00000 -0.00167 1.87845 A30 1.88628 -0.00027 -0.00302 0.00000 -0.00302 1.88326 A31 1.92313 0.00012 0.00063 0.00000 0.00063 1.92376 A32 1.95563 0.00032 0.00237 0.00000 0.00238 1.95800 A33 1.93988 0.00011 0.00410 0.00000 0.00410 1.94398 A34 1.87690 -0.00028 -0.00285 0.00000 -0.00285 1.87405 A35 1.88035 -0.00015 -0.00285 0.00000 -0.00285 1.87750 A36 1.88514 -0.00016 -0.00190 0.00000 -0.00189 1.88325 A37 2.15718 -0.00018 -0.00419 0.00000 -0.00418 2.15300 A38 2.07229 -0.00008 0.01046 0.00000 0.01048 2.08277 A39 2.05305 0.00022 -0.00685 0.00000 -0.00684 2.04621 D1 -1.04564 -0.00017 0.00726 0.00000 0.00726 -1.03838 D2 2.79468 0.00074 0.02614 0.00000 0.02613 2.82081 D3 0.99976 -0.00074 -0.00403 0.00000 -0.00402 0.99575 D4 1.05765 0.00003 0.01034 0.00000 0.01034 1.06799 D5 -1.38522 0.00094 0.02923 0.00000 0.02921 -1.35601 D6 3.10305 -0.00053 -0.00095 0.00000 -0.00094 3.10211 D7 3.13534 -0.00010 0.00762 0.00000 0.00763 -3.14022 D8 0.69248 0.00081 0.02651 0.00000 0.02649 0.71897 D9 -1.10244 -0.00067 -0.00367 0.00000 -0.00366 -1.10609 D10 -1.32124 0.00024 0.00364 0.00000 0.00366 -1.31759 D11 2.86727 0.00013 0.00011 0.00000 0.00012 2.86739 D12 0.79044 -0.00007 -0.00258 0.00000 -0.00256 0.78788 D13 1.08475 0.00002 -0.01064 0.00000 -0.01066 1.07409 D14 -1.00992 -0.00009 -0.01417 0.00000 -0.01419 -1.02411 D15 -3.08675 -0.00028 -0.01686 0.00000 -0.01688 -3.10363 D16 2.92928 0.00050 0.00595 0.00000 0.00596 2.93524 D17 0.83461 0.00039 0.00242 0.00000 0.00242 0.83703 D18 -1.24222 0.00020 -0.00027 0.00000 -0.00026 -1.24248 D19 2.62520 0.00035 0.05164 0.00000 0.05167 2.67687 D20 -0.55658 -0.00108 0.03761 0.00000 0.03764 -0.51894 D21 0.20235 0.00095 0.06965 0.00000 0.06966 0.27202 D22 -2.97943 -0.00048 0.05562 0.00000 0.05563 -2.92379 D23 -1.75317 0.00115 0.07059 0.00000 0.07055 -1.68263 D24 1.34823 -0.00027 0.05656 0.00000 0.05652 1.40475 D25 3.12013 0.00028 -0.01078 0.00000 -0.01078 3.10934 D26 -1.07563 0.00030 -0.01056 0.00000 -0.01057 -1.08620 D27 1.03514 0.00017 -0.01228 0.00000 -0.01228 1.02285 D28 -1.05657 -0.00030 -0.00957 0.00000 -0.00957 -1.06614 D29 1.03086 -0.00028 -0.00935 0.00000 -0.00936 1.02150 D30 -3.14156 -0.00042 -0.01107 0.00000 -0.01107 3.13056 D31 0.98667 0.00010 -0.00573 0.00000 -0.00573 0.98094 D32 3.07409 0.00013 -0.00551 0.00000 -0.00551 3.06858 D33 -1.09832 -0.00001 -0.00723 0.00000 -0.00722 -1.10555 D34 3.11924 -0.00023 0.00924 0.00000 0.00924 3.12848 D35 -1.08173 -0.00024 0.00814 0.00000 0.00814 -1.07359 D36 1.02488 -0.00022 0.00854 0.00000 0.00854 1.03342 D37 1.00840 0.00019 0.01110 0.00000 0.01109 1.01949 D38 3.09061 0.00018 0.01000 0.00000 0.01000 3.10060 D39 -1.08596 0.00020 0.01040 0.00000 0.01040 -1.07556 D40 -1.05016 0.00013 0.01015 0.00000 0.01016 -1.04000 D41 1.03205 0.00013 0.00906 0.00000 0.00906 1.04111 D42 3.13866 0.00015 0.00946 0.00000 0.00946 -3.13506 D43 3.04949 -0.00002 -0.00169 0.00000 -0.00169 3.04781 D44 -1.14470 -0.00008 -0.00330 0.00000 -0.00330 -1.14799 D45 0.96635 0.00001 -0.00117 0.00000 -0.00117 0.96518 D46 -1.10815 -0.00033 -0.00897 0.00000 -0.00897 -1.11712 D47 0.98084 -0.00039 -0.01058 0.00000 -0.01058 0.97026 D48 3.09189 -0.00030 -0.00845 0.00000 -0.00845 3.08343 D49 0.94840 0.00029 -0.00353 0.00000 -0.00353 0.94487 D50 3.03739 0.00023 -0.00514 0.00000 -0.00514 3.03225 D51 -1.13475 0.00033 -0.00301 0.00000 -0.00301 -1.13776 Item Value Threshold Converged? Maximum Force 0.003527 0.000450 NO RMS Force 0.000725 0.000300 NO Maximum Displacement 0.110598 0.001800 NO RMS Displacement 0.018106 0.001200 NO Predicted change in Energy=-1.990472D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.097173 0.106847 -0.026670 2 6 0 0.041672 -0.153269 1.488669 3 6 0 1.504051 -0.048860 2.048055 4 6 0 2.312879 -1.299467 1.652463 5 1 0 3.343982 -1.224081 2.008712 6 1 0 1.879458 -2.204793 2.085715 7 1 0 2.352417 -1.427743 0.568099 8 6 0 1.473147 0.065577 3.583184 9 1 0 2.488706 0.125508 3.983604 10 1 0 0.940456 0.967988 3.898675 11 1 0 0.984968 -0.791610 4.047983 12 6 0 2.218988 1.200906 1.498699 13 1 0 3.199659 1.312602 1.968898 14 1 0 2.379095 1.143606 0.420433 15 1 0 1.647718 2.110676 1.705995 16 5 0 -0.836828 -1.337202 1.989745 17 1 0 -0.569108 -1.991495 2.948240 18 1 0 -1.861946 -1.583046 1.429220 19 1 0 -0.537645 0.658876 1.987682 20 1 0 0.249793 1.100669 -0.312993 21 1 0 0.473696 -0.619490 -0.610271 22 1 0 -1.139703 0.017608 -0.337471 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.543758 0.000000 3 C 2.625385 1.569193 0.000000 4 C 3.256617 2.549309 1.541010 0.000000 5 H 4.213751 3.510319 2.183584 1.093513 0.000000 6 H 3.703096 2.818275 2.188697 1.093241 1.764244 7 H 2.951136 2.794866 2.193470 1.092640 1.760695 8 C 3.936833 2.546372 1.539699 2.509219 2.764454 9 H 4.771730 3.505766 2.178600 2.737825 2.540292 10 H 4.150491 2.805916 2.185501 3.474243 3.762189 11 H 4.310574 2.801317 2.195641 2.785639 3.148111 12 C 2.981328 2.564098 1.541052 2.506855 2.721449 13 H 4.037974 3.514581 2.175989 2.776583 2.541097 14 H 2.721520 2.878639 2.199280 2.736949 3.009914 15 H 3.172081 2.784253 2.191173 3.474820 3.753605 16 B 2.588107 1.557091 2.672627 3.167938 4.182383 17 H 3.670947 2.425381 2.980294 3.234778 4.096817 18 H 2.844254 2.381503 3.750549 4.190395 5.250367 19 H 2.134564 1.115438 2.161726 3.474617 4.314279 20 H 1.090893 2.204918 2.910176 3.725586 4.513179 21 H 1.092725 2.193070 2.907567 2.994148 3.932320 22 H 1.091527 2.181658 3.561542 4.197004 5.210547 6 7 8 9 10 6 H 0.000000 7 H 1.769365 0.000000 8 C 2.749924 3.477622 0.000000 9 H 3.066507 3.754575 1.093292 0.000000 10 H 3.772942 4.338882 1.094367 1.764670 0.000000 11 H 2.578313 3.792647 1.090471 1.762520 1.766482 12 C 3.472557 2.791704 2.488037 2.721025 2.729245 13 H 3.758808 3.192107 2.672421 2.444113 2.991120 14 H 3.772874 2.575724 3.462064 3.707388 3.768116 15 H 4.338336 3.783096 2.781501 3.136185 2.571732 16 B 2.853092 3.492929 3.137327 4.144172 3.480898 17 H 2.604788 3.810275 2.967407 3.860557 3.455524 18 H 3.849111 4.304242 4.298879 5.326556 4.523211 19 H 3.748680 3.836881 2.634562 3.664286 2.435617 20 H 4.397236 3.404441 4.212862 4.942106 4.269985 21 H 3.428949 2.360385 4.365007 5.071388 4.802973 22 H 4.463880 3.886386 4.711775 5.643463 4.814064 11 12 13 14 15 11 H 0.000000 12 C 3.462914 0.000000 13 H 3.695289 1.093287 0.000000 14 H 4.341402 1.091593 1.760576 0.000000 15 H 3.787798 1.094076 1.764811 1.767146 0.000000 16 B 2.802312 4.002640 4.828573 4.354229 4.259265 17 H 2.250402 4.479517 5.106835 4.991049 4.825484 18 H 3.948317 4.940570 5.856267 5.141859 5.102737 19 H 2.943995 2.851654 3.794094 3.346432 2.638728 20 H 4.810334 2.677686 3.735458 2.252484 2.655300 21 H 4.689388 3.287498 4.220896 2.793100 3.767920 22 H 4.939764 4.006560 5.081969 3.771503 4.040594 16 17 18 19 20 16 B 0.000000 17 H 1.191002 0.000000 18 H 1.193941 2.036095 0.000000 19 H 2.018376 2.819243 2.663056 0.000000 20 H 3.525133 4.568120 3.833677 2.471507 0.000000 21 H 2.998778 3.953839 3.247028 3.066984 1.759959 22 H 2.709829 3.893324 2.490968 2.485967 1.761909 21 22 21 H 0.000000 22 H 1.755953 0.000000 Stoichiometry C6H15B Framework group C1[X(C6H15B)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.797322 -1.083706 -0.004540 2 6 0 -0.920324 0.137112 -0.356204 3 6 0 0.600746 -0.015106 -0.001885 4 6 0 0.808774 0.140423 1.517078 5 1 0 1.861110 0.003920 1.781135 6 1 0 0.509390 1.135070 1.857993 7 1 0 0.234000 -0.598507 2.080530 8 6 0 1.421955 1.061350 -0.735051 9 1 0 2.482240 0.971757 -0.483942 10 1 0 1.329791 0.953717 -1.820205 11 1 0 1.103934 2.070191 -0.470045 12 6 0 1.135924 -1.392439 -0.439354 13 1 0 2.215118 -1.448594 -0.273629 14 1 0 0.677210 -2.209653 0.120395 15 1 0 0.955431 -1.570846 -1.503589 16 5 0 -1.602868 1.497000 -0.025491 17 1 0 -0.995824 2.491557 0.221168 18 1 0 -2.793164 1.579750 -0.068418 19 1 0 -0.969790 0.233323 -1.466384 20 1 0 -1.472780 -1.991563 -0.514950 21 1 0 -1.783506 -1.289218 1.068596 22 1 0 -2.837332 -0.901699 -0.281460 --------------------------------------------------------------------- Rotational constants (GHZ): 3.0196715 2.1896603 1.8021901 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 293 symmetry adapted cartesian basis functions of A symmetry. There are 279 symmetry adapted basis functions of A symmetry. 279 basis functions, 414 primitive gaussians, 293 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 319.9766715764 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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= 279 RedAO= T EigKep= 1.27D-05 NBF= 279 NBsUse= 279 1.00D-06 EigRej= -1.00D+00 NBFU= 279 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262224/Gau-199804.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999995 0.000909 0.003032 0.000755 Ang= 0.37 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) = -262.585626055 A.U. after 9 cycles NFock= 9 Conv=0.85D-08 -V/T= 2.0053 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 0.000132759 -0.000083492 -0.000408668 2 6 -0.000268658 0.000567014 0.001745547 3 6 -0.000536413 -0.000053412 -0.000683649 4 6 -0.000279484 0.000229919 0.000128472 5 1 -0.000046834 0.000129741 0.000139277 6 1 -0.000109035 0.000017148 -0.000040902 7 1 -0.000083474 -0.000004094 -0.000154798 8 6 -0.000359409 0.000102332 -0.000319841 9 1 0.000062151 0.000013390 -0.000162316 10 1 -0.000008062 -0.000039456 -0.000055941 11 1 -0.000165844 -0.000280085 0.000008468 12 6 0.000145045 -0.000093726 -0.000077050 13 1 0.000063272 -0.000013842 0.000008620 14 1 0.000126025 -0.000012659 0.000205160 15 1 -0.000143385 -0.000071791 0.000074624 16 5 0.001497424 -0.001652135 -0.001168832 17 1 0.000014477 0.000253886 0.000830431 18 1 -0.000520342 0.000739452 -0.000054891 19 1 0.000473315 0.000433775 -0.000196253 20 1 -0.000110266 -0.000001705 -0.000067035 21 1 0.000140107 -0.000203075 -0.000063413 22 1 -0.000023368 0.000022815 0.000312989 ------------------------------------------------------------------- Cartesian Forces: Max 0.001745547 RMS 0.000455232 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001581594 RMS 0.000283117 Search for a local minimum. Step number 9 out of a maximum of 121 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 9 DE= -1.94D-04 DEPred=-1.99D-04 R= 9.73D-01 TightC=F SS= 1.41D+00 RLast= 1.64D-01 DXNew= 9.7555D-01 4.9196D-01 Trust test= 9.73D-01 RLast= 1.64D-01 DXMaxT set to 5.80D-01 ITU= 1 0 -1 1 0 1 1 1 0 Eigenvalues --- 0.00223 0.00236 0.00240 0.00290 0.00309 Eigenvalues --- 0.00607 0.01919 0.03446 0.04469 0.04656 Eigenvalues --- 0.05106 0.05259 0.05322 0.05346 0.05419 Eigenvalues --- 0.05451 0.05474 0.05499 0.05529 0.05960 Eigenvalues --- 0.06162 0.12511 0.14818 0.14970 0.15841 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16006 0.16053 0.16121 0.16136 Eigenvalues --- 0.16255 0.16394 0.20168 0.22338 0.26464 Eigenvalues --- 0.27062 0.28510 0.28553 0.29669 0.30792 Eigenvalues --- 0.31649 0.33746 0.34319 0.34760 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34834 0.34919 0.35418 0.37969 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 5 4 3 RFO step: Lambda=-8.02935718D-05. DidBck=T Rises=F RFO-DIIS coefs: -2.00000 1.15308 0.10613 1.49035 0.06539 RFO-DIIS coefs: 0.17090 0.01414 Iteration 1 RMS(Cart)= 0.01182267 RMS(Int)= 0.00013629 Iteration 2 RMS(Cart)= 0.00011524 RMS(Int)= 0.00009300 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00009300 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91728 0.00016 0.00158 0.00023 0.00181 2.91909 R2 2.06149 -0.00002 0.00012 -0.00008 0.00003 2.06152 R3 2.06495 0.00024 0.00008 0.00031 0.00038 2.06534 R4 2.06269 -0.00007 -0.00010 0.00002 -0.00007 2.06261 R5 2.96534 -0.00158 -0.00022 -0.00216 -0.00238 2.96296 R6 2.94248 -0.00018 0.00250 0.00003 0.00253 2.94501 R7 2.10787 -0.00002 -0.00228 -0.00004 -0.00232 2.10555 R8 2.91209 -0.00059 -0.00071 -0.00064 -0.00134 2.91074 R9 2.90961 -0.00053 -0.00046 -0.00012 -0.00058 2.90903 R10 2.91217 -0.00014 0.00028 -0.00054 -0.00026 2.91191 R11 2.06644 0.00001 -0.00011 0.00009 -0.00001 2.06643 R12 2.06593 0.00001 0.00032 0.00006 0.00038 2.06631 R13 2.06479 0.00015 -0.00001 0.00016 0.00016 2.06495 R14 2.06602 -0.00000 -0.00005 0.00008 0.00003 2.06605 R15 2.06805 -0.00004 -0.00012 -0.00008 -0.00020 2.06785 R16 2.06069 0.00030 0.00013 0.00010 0.00023 2.06092 R17 2.06601 0.00006 0.00005 0.00009 0.00014 2.06616 R18 2.06281 -0.00018 -0.00032 -0.00020 -0.00052 2.06229 R19 2.06750 0.00003 -0.00004 0.00003 -0.00001 2.06750 R20 2.25067 0.00053 0.00046 0.00100 0.00145 2.25212 R21 2.25622 0.00032 0.00022 0.00095 0.00117 2.25739 A1 1.96333 0.00022 0.00163 0.00022 0.00186 1.96519 A2 1.94471 -0.00004 0.00061 -0.00006 0.00057 1.94528 A3 1.93010 -0.00046 -0.00274 -0.00113 -0.00388 1.92622 A4 1.87467 0.00001 0.00077 0.00058 0.00139 1.87606 A5 1.87919 0.00007 -0.00059 -0.00003 -0.00063 1.87856 A6 1.86770 0.00022 0.00026 0.00049 0.00074 1.86843 A7 2.00702 0.00059 0.00019 -0.00039 0.00012 2.00714 A8 1.97496 -0.00019 -0.00414 -0.00236 -0.00602 1.96894 A9 1.84392 -0.00011 0.00162 0.00007 0.00194 1.84586 A10 2.05067 -0.00056 -0.00667 -0.00032 -0.00686 2.04381 A11 1.85052 -0.00020 -0.00236 0.00023 -0.00241 1.84811 A12 1.68768 0.00050 0.01413 0.00395 0.01812 1.70581 A13 1.92158 -0.00008 0.00020 0.00022 0.00042 1.92200 A14 1.91948 -0.00043 -0.00211 -0.00024 -0.00236 1.91712 A15 1.93824 0.00042 0.00115 0.00092 0.00209 1.94033 A16 1.90371 0.00019 -0.00020 -0.00014 -0.00034 1.90337 A17 1.89984 -0.00012 0.00096 -0.00013 0.00085 1.90069 A18 1.88017 0.00003 -0.00004 -0.00066 -0.00070 1.87947 A19 1.93407 -0.00022 -0.00111 -0.00014 -0.00123 1.93283 A20 1.94146 -0.00006 -0.00006 -0.00036 -0.00041 1.94105 A21 1.94877 -0.00003 0.00045 -0.00002 0.00044 1.94920 A22 1.87739 0.00014 -0.00005 0.00018 0.00015 1.87754 A23 1.87265 0.00016 0.00081 0.00048 0.00129 1.87394 A24 1.88644 0.00002 -0.00005 -0.00011 -0.00017 1.88627 A25 1.92900 -0.00021 -0.00141 -0.00022 -0.00162 1.92738 A26 1.93744 0.00001 -0.00016 0.00009 -0.00006 1.93739 A27 1.95577 -0.00014 0.00031 -0.00017 0.00015 1.95592 A28 1.87692 0.00011 0.00044 0.00007 0.00052 1.87743 A29 1.87845 0.00017 0.00059 0.00008 0.00068 1.87913 A30 1.88326 0.00008 0.00025 0.00015 0.00041 1.88367 A31 1.92376 0.00001 -0.00011 0.00012 0.00001 1.92377 A32 1.95800 0.00012 0.00056 0.00014 0.00071 1.95872 A33 1.94398 -0.00025 -0.00110 -0.00075 -0.00184 1.94214 A34 1.87405 -0.00008 -0.00026 -0.00018 -0.00044 1.87361 A35 1.87750 0.00011 0.00041 0.00026 0.00067 1.87817 A36 1.88325 0.00010 0.00051 0.00043 0.00095 1.88420 A37 2.15300 -0.00004 -0.00212 0.00104 -0.00080 2.15220 A38 2.08277 -0.00057 -0.00052 -0.00270 -0.00294 2.07984 A39 2.04621 0.00057 0.00108 0.00144 0.00281 2.04902 D1 -1.03838 -0.00022 0.00474 -0.00125 0.00354 -1.03484 D2 2.82081 0.00022 0.01901 0.00254 0.02149 2.84230 D3 0.99575 -0.00022 0.00300 -0.00113 0.00192 0.99767 D4 1.06799 -0.00008 0.00742 -0.00039 0.00705 1.07505 D5 -1.35601 0.00036 0.02169 0.00340 0.02501 -1.33100 D6 3.10211 -0.00008 0.00568 -0.00026 0.00544 3.10755 D7 -3.14022 -0.00014 0.00633 -0.00056 0.00580 -3.13441 D8 0.71897 0.00031 0.02060 0.00323 0.02376 0.74273 D9 -1.10609 -0.00014 0.00460 -0.00044 0.00418 -1.10191 D10 -1.31759 0.00013 0.00911 0.00414 0.01334 -1.30425 D11 2.86739 0.00022 0.01057 0.00433 0.01499 2.88238 D12 0.78788 0.00020 0.01125 0.00472 0.01606 0.80393 D13 1.07409 -0.00014 -0.00411 -0.00069 -0.00489 1.06921 D14 -1.02411 -0.00005 -0.00266 -0.00050 -0.00324 -1.02735 D15 -3.10363 -0.00008 -0.00197 -0.00011 -0.00217 -3.10580 D16 2.93524 0.00008 0.00837 0.00411 0.01248 2.94771 D17 0.83703 0.00016 0.00982 0.00430 0.01412 0.85116 D18 -1.24248 0.00014 0.01050 0.00469 0.01520 -1.22729 D19 2.67687 0.00040 0.02201 0.00114 0.02320 2.70007 D20 -0.51894 -0.00046 0.00927 -0.00390 0.00542 -0.51352 D21 0.27202 0.00034 0.03324 0.00509 0.03850 0.31052 D22 -2.92379 -0.00051 0.02050 0.00006 0.02072 -2.90307 D23 -1.68263 0.00047 0.03037 0.00252 0.03268 -1.64994 D24 1.40475 -0.00038 0.01763 -0.00251 0.01490 1.41965 D25 3.10934 0.00032 0.00979 0.00288 0.01266 3.12201 D26 -1.08620 0.00031 0.00901 0.00278 0.01177 -1.07443 D27 1.02285 0.00028 0.00921 0.00238 0.01157 1.03443 D28 -1.06614 -0.00014 0.00717 0.00263 0.00980 -1.05633 D29 1.02150 -0.00015 0.00639 0.00252 0.00891 1.03041 D30 3.13056 -0.00018 0.00659 0.00212 0.00871 3.13927 D31 0.98094 -0.00007 0.00756 0.00169 0.00926 0.99020 D32 3.06858 -0.00008 0.00678 0.00158 0.00837 3.07695 D33 -1.10555 -0.00011 0.00698 0.00118 0.00817 -1.09738 D34 3.12848 -0.00017 0.00671 0.00349 0.01019 3.13867 D35 -1.07359 -0.00017 0.00625 0.00350 0.00975 -1.06385 D36 1.03342 -0.00016 0.00670 0.00364 0.01034 1.04376 D37 1.01949 0.00007 0.00789 0.00346 0.01134 1.03084 D38 3.10060 0.00008 0.00743 0.00347 0.01090 3.11150 D39 -1.07556 0.00009 0.00788 0.00361 0.01149 -1.06407 D40 -1.04000 0.00010 0.00684 0.00406 0.01091 -1.02910 D41 1.04111 0.00011 0.00638 0.00407 0.01046 1.05157 D42 -3.13506 0.00012 0.00683 0.00421 0.01105 -3.12401 D43 3.04781 -0.00015 -0.00373 -0.00033 -0.00407 3.04374 D44 -1.14799 -0.00016 -0.00377 -0.00038 -0.00415 -1.15214 D45 0.96518 -0.00012 -0.00347 -0.00026 -0.00373 0.96144 D46 -1.11712 -0.00006 -0.00208 0.00044 -0.00165 -1.11877 D47 0.97026 -0.00008 -0.00212 0.00039 -0.00173 0.96853 D48 3.08343 -0.00004 -0.00182 0.00051 -0.00131 3.08212 D49 0.94487 0.00011 -0.00181 -0.00017 -0.00198 0.94289 D50 3.03225 0.00010 -0.00185 -0.00022 -0.00206 3.03019 D51 -1.13776 0.00014 -0.00155 -0.00009 -0.00164 -1.13940 Item Value Threshold Converged? Maximum Force 0.001582 0.000450 NO RMS Force 0.000283 0.000300 YES Maximum Displacement 0.038832 0.001800 NO RMS Displacement 0.011807 0.001200 NO Predicted change in Energy=-3.477681D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.098616 0.100273 -0.028073 2 6 0 0.040596 -0.145938 1.490528 3 6 0 1.503190 -0.046235 2.046669 4 6 0 2.308598 -1.296779 1.646694 5 1 0 3.336760 -1.228715 2.012762 6 1 0 1.867085 -2.203570 2.069081 7 1 0 2.355936 -1.416461 0.561577 8 6 0 1.472213 0.061800 3.581955 9 1 0 2.488114 0.128916 3.980398 10 1 0 0.932280 0.958427 3.901236 11 1 0 0.991918 -0.801559 4.043820 12 6 0 2.220994 1.204537 1.503760 13 1 0 3.200877 1.313036 1.976517 14 1 0 2.383709 1.151879 0.425927 15 1 0 1.649307 2.113230 1.714580 16 5 0 -0.829872 -1.337482 1.991749 17 1 0 -0.572504 -1.970946 2.967866 18 1 0 -1.846665 -1.596302 1.420683 19 1 0 -0.529836 0.674366 1.983650 20 1 0 0.257615 1.087062 -0.327129 21 1 0 0.460572 -0.639871 -0.605991 22 1 0 -1.143987 0.020137 -0.331592 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.544717 0.000000 3 C 2.625224 1.567933 0.000000 4 C 3.248274 2.548070 1.540300 0.000000 5 H 4.211060 3.508537 2.182060 1.093506 0.000000 6 H 3.683712 2.811519 2.187925 1.093442 1.764499 7 H 2.944995 2.799639 2.193215 1.092723 1.761591 8 C 3.937167 2.542980 1.539394 2.508089 2.757595 9 H 4.770728 3.502192 2.177169 2.740622 2.536721 10 H 4.151945 2.797541 2.185110 3.473207 3.759182 11 H 4.310786 2.802525 2.195570 2.779407 3.131444 12 C 2.991071 2.564779 1.540916 2.506928 2.724836 13 H 4.046707 3.514566 2.175933 2.777784 2.545639 14 H 2.733849 2.882340 2.199453 2.737122 3.015556 15 H 3.184976 2.782444 2.189731 3.473822 3.755664 16 B 2.584870 1.558432 2.667117 3.157644 4.168104 17 H 3.672897 2.426741 2.976848 3.240486 4.092123 18 H 2.834243 2.381215 3.743807 4.172170 5.230064 19 H 2.136016 1.114208 2.157877 3.472126 4.309655 20 H 1.090911 2.207094 2.910453 3.712844 4.507666 21 H 1.092929 2.194480 2.911366 2.986857 3.934089 22 H 1.091487 2.179665 3.559223 4.191447 5.208907 6 7 8 9 10 6 H 0.000000 7 H 1.769488 0.000000 8 C 2.752565 3.476910 0.000000 9 H 3.078847 3.754198 1.093306 0.000000 10 H 3.772119 4.338227 1.094261 1.764930 0.000000 11 H 2.575101 3.790075 1.090592 1.763068 1.766759 12 C 3.472756 2.788467 2.487049 2.713310 2.732991 13 H 3.762192 3.188438 2.670450 2.434279 2.996135 14 H 3.771723 2.572069 3.461157 3.700219 3.771185 15 H 4.336803 3.779875 2.779715 3.126505 2.574716 16 B 2.833667 3.492993 3.128313 4.136917 3.467351 17 H 2.610273 3.830593 2.947886 3.847340 3.422979 18 H 3.818525 4.293280 4.293640 5.321544 4.516893 19 H 3.746338 3.836864 2.634011 3.659583 2.428088 20 H 4.377269 3.385318 4.219875 4.944488 4.283782 21 H 3.402858 2.357691 4.365162 5.073157 4.805430 22 H 4.446871 3.887290 4.707662 5.638905 4.807089 11 12 13 14 15 11 H 0.000000 12 C 3.462217 0.000000 13 H 3.691173 1.093363 0.000000 14 H 4.340754 1.091318 1.760132 0.000000 15 H 3.788603 1.094072 1.765302 1.767532 0.000000 16 B 2.795913 4.000972 4.824149 4.356124 4.258000 17 H 2.229923 4.475592 5.099581 4.995266 4.815357 18 H 3.945886 4.939377 5.852425 5.141799 5.105764 19 H 2.956077 2.842260 3.784993 3.338152 2.625146 20 H 4.817809 2.687157 3.744415 2.256451 2.675519 21 H 4.682863 3.309376 4.241752 2.823769 3.791794 22 H 4.937762 4.011784 5.086924 3.781443 4.046028 16 17 18 19 20 16 B 0.000000 17 H 1.191772 0.000000 18 H 1.194559 2.039024 0.000000 19 H 2.034114 2.822796 2.684568 0.000000 20 H 3.526788 4.571379 3.831877 2.475903 0.000000 21 H 2.983313 3.951134 3.216444 3.068284 1.761037 22 H 2.709189 3.895822 2.485377 2.483050 1.761487 21 22 21 H 0.000000 22 H 1.756564 0.000000 Stoichiometry C6H15B Framework group C1[X(C6H15B)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.800294 -1.080409 -0.006842 2 6 0 -0.917487 0.135271 -0.365904 3 6 0 0.599854 -0.016895 -0.001297 4 6 0 0.797353 0.134512 1.518767 5 1 0 1.850206 0.010349 1.786793 6 1 0 0.483815 1.124261 1.861850 7 1 0 0.228419 -0.613520 2.076266 8 6 0 1.422197 1.064560 -0.725134 9 1 0 2.482245 0.969080 -0.475135 10 1 0 1.328842 0.967039 -1.811036 11 1 0 1.106716 2.071671 -0.450195 12 6 0 1.142846 -1.390345 -0.440858 13 1 0 2.221561 -1.442516 -0.270282 14 1 0 0.685603 -2.211675 0.113506 15 1 0 0.967478 -1.563965 -1.506736 16 5 0 -1.596292 1.496327 -0.026108 17 1 0 -0.985189 2.495170 0.195669 18 1 0 -2.787862 1.575782 -0.054759 19 1 0 -0.957339 0.220841 -1.476106 20 1 0 -1.474437 -1.996032 -0.502362 21 1 0 -1.799456 -1.271151 1.069313 22 1 0 -2.835963 -0.897134 -0.298634 --------------------------------------------------------------------- Rotational constants (GHZ): 3.0233103 2.1921035 1.8047015 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 293 symmetry adapted cartesian basis functions of A symmetry. There are 279 symmetry adapted basis functions of A symmetry. 279 basis functions, 414 primitive gaussians, 293 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 320.0839704493 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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= 279 RedAO= T EigKep= 1.27D-05 NBF= 279 NBsUse= 279 1.00D-06 EigRej= -1.00D+00 NBFU= 279 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262224/Gau-199804.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999998 -0.000968 0.001792 -0.000012 Ang= -0.23 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) = -262.585663534 A.U. after 9 cycles NFock= 9 Conv=0.46D-08 -V/T= 2.0053 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 0.000027553 -0.000096708 -0.000033286 2 6 0.000472237 -0.000043420 0.000541881 3 6 -0.000315570 0.000117925 -0.000273988 4 6 -0.000114119 0.000110617 0.000076530 5 1 0.000005278 -0.000012301 0.000005788 6 1 0.000005500 0.000011367 -0.000007237 7 1 -0.000010912 0.000006801 -0.000056656 8 6 -0.000029517 -0.000000365 -0.000092831 9 1 0.000004483 0.000006602 0.000000948 10 1 0.000005311 0.000008267 0.000008577 11 1 -0.000051428 -0.000050057 0.000005646 12 6 -0.000028005 -0.000108331 0.000021763 13 1 0.000004003 0.000017364 -0.000010854 14 1 0.000013387 -0.000004106 -0.000026967 15 1 -0.000020800 0.000019877 -0.000002655 16 5 -0.000022603 -0.000031817 -0.000046797 17 1 0.000127369 -0.000070663 -0.000041515 18 1 -0.000126813 0.000192461 0.000021664 19 1 -0.000070474 -0.000079081 -0.000137104 20 1 0.000054150 0.000010384 0.000028303 21 1 0.000058052 -0.000015503 -0.000039721 22 1 0.000012915 0.000010685 0.000058509 ------------------------------------------------------------------- Cartesian Forces: Max 0.000541881 RMS 0.000117184 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000614401 RMS 0.000081110 Search for a local minimum. Step number 10 out of a maximum of 121 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 9 10 DE= -3.75D-05 DEPred=-3.48D-05 R= 1.08D+00 TightC=F SS= 1.41D+00 RLast= 9.68D-02 DXNew= 9.7555D-01 2.9046D-01 Trust test= 1.08D+00 RLast= 9.68D-02 DXMaxT set to 5.80D-01 ITU= 1 1 0 -1 1 0 1 1 1 0 Eigenvalues --- 0.00222 0.00235 0.00240 0.00309 0.00318 Eigenvalues --- 0.00633 0.01795 0.03454 0.04382 0.04673 Eigenvalues --- 0.05107 0.05260 0.05324 0.05351 0.05408 Eigenvalues --- 0.05459 0.05486 0.05505 0.05532 0.05966 Eigenvalues --- 0.06153 0.12796 0.14597 0.14914 0.15859 Eigenvalues --- 0.15933 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16021 0.16069 0.16169 Eigenvalues --- 0.16285 0.16386 0.20091 0.22922 0.25997 Eigenvalues --- 0.26894 0.28463 0.28515 0.29348 0.30548 Eigenvalues --- 0.31660 0.32892 0.34256 0.34764 0.34812 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34816 0.34848 0.34866 0.35145 0.36964 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 6 5 4 3 RFO step: Lambda=-2.51519847D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.25523 -2.00000 1.06088 0.00494 1.62964 RFO-DIIS coefs: 0.01529 0.02883 0.00519 Iteration 1 RMS(Cart)= 0.00560597 RMS(Int)= 0.00006495 Iteration 2 RMS(Cart)= 0.00004224 RMS(Int)= 0.00005206 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005206 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91909 -0.00004 -0.00111 0.00163 0.00052 2.91962 R2 2.06152 0.00002 0.00000 -0.00004 -0.00004 2.06148 R3 2.06534 0.00006 -0.00025 0.00036 0.00011 2.06544 R4 2.06261 -0.00003 0.00005 -0.00013 -0.00008 2.06253 R5 2.96296 -0.00061 0.00173 -0.00376 -0.00204 2.96093 R6 2.94501 -0.00008 -0.00142 0.00135 -0.00007 2.94494 R7 2.10555 -0.00008 0.00126 -0.00111 0.00015 2.10569 R8 2.91074 -0.00016 0.00083 -0.00104 -0.00021 2.91054 R9 2.90903 -0.00008 0.00033 -0.00030 0.00003 2.90906 R10 2.91191 -0.00007 0.00020 -0.00021 -0.00001 2.91190 R11 2.06643 0.00001 -0.00000 -0.00001 -0.00001 2.06642 R12 2.06631 -0.00002 -0.00022 0.00020 -0.00002 2.06629 R13 2.06495 0.00006 -0.00011 0.00017 0.00006 2.06501 R14 2.06605 0.00000 -0.00002 0.00003 0.00001 2.06606 R15 2.06785 0.00001 0.00013 -0.00015 -0.00002 2.06784 R16 2.06092 0.00006 -0.00015 0.00031 0.00016 2.06108 R17 2.06616 -0.00000 -0.00009 0.00010 0.00001 2.06617 R18 2.06229 0.00003 0.00034 -0.00039 -0.00006 2.06224 R19 2.06750 0.00003 0.00000 0.00006 0.00006 2.06755 R20 2.25212 0.00003 -0.00097 0.00156 0.00059 2.25271 R21 2.25739 0.00006 -0.00080 0.00141 0.00061 2.25800 A1 1.96519 -0.00006 -0.00109 0.00086 -0.00022 1.96497 A2 1.94528 0.00003 -0.00030 0.00046 0.00016 1.94544 A3 1.92622 -0.00005 0.00237 -0.00272 -0.00035 1.92587 A4 1.87606 -0.00000 -0.00091 0.00093 0.00004 1.87610 A5 1.87856 0.00006 0.00037 -0.00031 0.00005 1.87861 A6 1.86843 0.00003 -0.00050 0.00086 0.00035 1.86879 A7 2.00714 -0.00021 -0.00022 0.00004 -0.00001 2.00713 A8 1.96894 -0.00003 0.00354 -0.00482 -0.00098 1.96796 A9 1.84586 0.00006 -0.00125 0.00049 -0.00058 1.84528 A10 2.04381 0.00024 0.00381 -0.00269 0.00120 2.04501 A11 1.84811 0.00004 0.00141 -0.00082 0.00042 1.84853 A12 1.70581 -0.00007 -0.01074 0.01052 -0.00016 1.70565 A13 1.92200 -0.00001 -0.00031 0.00053 0.00023 1.92223 A14 1.91712 -0.00005 0.00144 -0.00226 -0.00083 1.91629 A15 1.94033 0.00001 -0.00142 0.00210 0.00070 1.94103 A16 1.90337 0.00002 0.00026 -0.00058 -0.00033 1.90305 A17 1.90069 -0.00002 -0.00050 0.00064 0.00017 1.90086 A18 1.87947 0.00004 0.00051 -0.00046 0.00005 1.87952 A19 1.93283 0.00002 0.00075 -0.00091 -0.00015 1.93269 A20 1.94105 0.00000 0.00030 -0.00047 -0.00016 1.94089 A21 1.94920 -0.00003 -0.00026 0.00038 0.00012 1.94932 A22 1.87754 -0.00001 -0.00017 0.00026 0.00011 1.87765 A23 1.87394 0.00001 -0.00081 0.00090 0.00009 1.87402 A24 1.88627 0.00001 0.00011 -0.00011 -0.00001 1.88626 A25 1.92738 0.00001 0.00095 -0.00092 0.00003 1.92742 A26 1.93739 0.00001 0.00002 -0.00001 0.00002 1.93741 A27 1.95592 -0.00003 -0.00004 -0.00018 -0.00021 1.95571 A28 1.87743 -0.00001 -0.00032 0.00036 0.00004 1.87747 A29 1.87913 0.00002 -0.00041 0.00049 0.00009 1.87922 A30 1.88367 0.00000 -0.00028 0.00031 0.00004 1.88371 A31 1.92377 0.00003 -0.00002 0.00020 0.00018 1.92395 A32 1.95872 -0.00000 -0.00044 0.00058 0.00015 1.95887 A33 1.94214 -0.00001 0.00117 -0.00152 -0.00034 1.94180 A34 1.87361 -0.00001 0.00027 -0.00043 -0.00015 1.87346 A35 1.87817 -0.00001 -0.00043 0.00051 0.00008 1.87825 A36 1.88420 0.00000 -0.00063 0.00071 0.00009 1.88429 A37 2.15220 -0.00000 0.00021 0.00048 0.00078 2.15298 A38 2.07984 -0.00012 0.00219 -0.00434 -0.00206 2.07778 A39 2.04902 0.00012 -0.00191 0.00311 0.00130 2.05032 D1 -1.03484 0.00005 -0.00154 0.00282 0.00130 -1.03353 D2 2.84230 -0.00005 -0.01204 0.01263 0.00055 2.84285 D3 0.99767 0.00002 -0.00075 0.00215 0.00143 0.99910 D4 1.07505 0.00003 -0.00364 0.00495 0.00132 1.07637 D5 -1.33100 -0.00007 -0.01414 0.01476 0.00057 -1.33043 D6 3.10755 -0.00000 -0.00286 0.00428 0.00145 3.10900 D7 -3.13441 0.00006 -0.00292 0.00454 0.00164 -3.13278 D8 0.74273 -0.00004 -0.01342 0.01435 0.00088 0.74361 D9 -1.10191 0.00003 -0.00213 0.00387 0.00177 -1.10014 D10 -1.30425 0.00001 -0.00863 0.01225 0.00367 -1.30057 D11 2.88238 0.00002 -0.00966 0.01407 0.00446 2.88684 D12 0.80393 -0.00001 -0.01034 0.01479 0.00450 0.80843 D13 1.06921 -0.00002 0.00240 0.00115 0.00349 1.07269 D14 -1.02735 -0.00001 0.00137 0.00297 0.00428 -1.02308 D15 -3.10580 -0.00004 0.00069 0.00369 0.00431 -3.10148 D16 2.94771 0.00003 -0.00807 0.01217 0.00412 2.95183 D17 0.85116 0.00004 -0.00910 0.01400 0.00490 0.85606 D18 -1.22729 0.00001 -0.00978 0.01471 0.00494 -1.22235 D19 2.70007 -0.00013 -0.01373 -0.00525 -0.01893 2.68114 D20 -0.51352 -0.00017 -0.00089 -0.01771 -0.01855 -0.53207 D21 0.31052 -0.00002 -0.02280 0.00359 -0.01913 0.29138 D22 -2.90307 -0.00007 -0.00996 -0.00887 -0.01875 -2.92182 D23 -1.64994 -0.00011 -0.01894 -0.00090 -0.01996 -1.66991 D24 1.41965 -0.00015 -0.00610 -0.01336 -0.01958 1.40007 D25 3.12201 0.00002 -0.00770 0.01052 0.00283 3.12483 D26 -1.07443 0.00002 -0.00716 0.00995 0.00277 -1.07166 D27 1.03443 0.00001 -0.00700 0.00975 0.00274 1.03716 D28 -1.05633 -0.00004 -0.00597 0.00770 0.00174 -1.05460 D29 1.03041 -0.00003 -0.00544 0.00712 0.00168 1.03209 D30 3.13927 -0.00004 -0.00528 0.00692 0.00165 3.14092 D31 0.99020 0.00002 -0.00549 0.00717 0.00170 0.99190 D32 3.07695 0.00002 -0.00495 0.00660 0.00164 3.07859 D33 -1.09738 0.00002 -0.00479 0.00640 0.00161 -1.09577 D34 3.13867 -0.00002 -0.00606 0.00475 -0.00131 3.13736 D35 -1.06385 -0.00001 -0.00583 0.00461 -0.00122 -1.06507 D36 1.04376 -0.00002 -0.00618 0.00487 -0.00131 1.04245 D37 1.03084 0.00001 -0.00674 0.00586 -0.00088 1.02996 D38 3.11150 0.00001 -0.00651 0.00572 -0.00079 3.11072 D39 -1.06407 0.00000 -0.00685 0.00598 -0.00087 -1.06495 D40 -1.02910 -0.00000 -0.00661 0.00568 -0.00092 -1.03002 D41 1.05157 -0.00000 -0.00638 0.00553 -0.00083 1.05074 D42 -3.12401 -0.00001 -0.00672 0.00580 -0.00092 -3.12493 D43 3.04374 -0.00001 0.00240 -0.00345 -0.00106 3.04268 D44 -1.15214 -0.00001 0.00244 -0.00347 -0.00103 -1.15317 D45 0.96144 -0.00001 0.00219 -0.00324 -0.00105 0.96039 D46 -1.11877 -0.00002 0.00082 -0.00102 -0.00021 -1.11898 D47 0.96853 -0.00002 0.00086 -0.00105 -0.00018 0.96835 D48 3.08212 -0.00003 0.00061 -0.00081 -0.00020 3.08192 D49 0.94289 0.00002 0.00115 -0.00163 -0.00048 0.94241 D50 3.03019 0.00002 0.00119 -0.00165 -0.00046 3.02974 D51 -1.13940 0.00001 0.00094 -0.00142 -0.00048 -1.13988 Item Value Threshold Converged? Maximum Force 0.000614 0.000450 NO RMS Force 0.000081 0.000300 YES Maximum Displacement 0.031083 0.001800 NO RMS Displacement 0.005607 0.001200 NO Predicted change in Energy=-1.017591D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.097400 0.095857 -0.029098 2 6 0 0.041597 -0.146019 1.490502 3 6 0 1.503219 -0.045635 2.046038 4 6 0 2.309654 -1.295204 1.645501 5 1 0 3.336955 -1.227532 2.014038 6 1 0 1.867265 -2.202757 2.065304 7 1 0 2.359409 -1.412979 0.560251 8 6 0 1.471219 0.060439 3.581454 9 1 0 2.486855 0.126767 3.980717 10 1 0 0.931243 0.956742 3.901539 11 1 0 0.990303 -0.803542 4.041706 12 6 0 2.220538 1.206259 1.505094 13 1 0 3.199901 1.315247 1.978826 14 1 0 2.384408 1.154972 0.427400 15 1 0 1.647626 2.114097 1.716434 16 5 0 -0.830934 -1.335077 1.993917 17 1 0 -0.565612 -1.979313 2.961194 18 1 0 -1.857192 -1.579854 1.433005 19 1 0 -0.528673 0.676295 1.980628 20 1 0 0.260699 1.081084 -0.330984 21 1 0 0.460265 -0.647073 -0.605013 22 1 0 -1.143064 0.017032 -0.331786 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.544994 0.000000 3 C 2.624536 1.566856 0.000000 4 C 3.245496 2.547299 1.540191 0.000000 5 H 4.209579 3.507584 2.181855 1.093502 0.000000 6 H 3.678323 2.809561 2.187710 1.093433 1.764563 7 H 2.942759 2.800501 2.193229 1.092756 1.761670 8 C 3.936738 2.541363 1.539408 2.507718 2.756200 9 H 4.770528 3.500696 2.177210 2.739824 2.534684 10 H 4.153207 2.796543 2.185131 3.472892 3.757814 11 H 4.308534 2.800183 2.195495 2.779247 3.130174 12 C 2.993255 2.564498 1.540910 2.506985 2.725574 13 H 4.048563 3.514064 2.176062 2.778147 2.546713 14 H 2.736692 2.882972 2.199532 2.737283 3.016801 15 H 3.188305 2.781816 2.189506 3.473708 3.756180 16 B 2.584227 1.558395 2.667142 3.160106 4.169325 17 H 3.669795 2.427468 2.976018 3.235151 4.085623 18 H 2.835951 2.380039 3.744596 4.181959 5.238406 19 H 2.135861 1.114286 2.157324 3.472062 4.309148 20 H 1.090890 2.207169 2.909224 3.708295 4.504685 21 H 1.092985 2.194885 2.911624 2.984146 3.933409 22 H 1.091442 2.179619 3.558201 4.189617 5.207917 6 7 8 9 10 6 H 0.000000 7 H 1.769503 0.000000 8 C 2.752748 3.476710 0.000000 9 H 3.078861 3.753218 1.093310 0.000000 10 H 3.772311 4.338138 1.094252 1.764952 0.000000 11 H 2.575468 3.790303 1.090676 1.763197 1.766843 12 C 3.472755 2.787907 2.487097 2.713841 2.732670 13 H 3.762944 3.187789 2.670449 2.434848 2.995356 14 H 3.771539 2.571507 3.461210 3.700508 3.771024 15 H 4.336494 3.779373 2.779736 3.127421 2.574366 16 B 2.835180 3.498536 3.125323 4.134258 3.463628 17 H 2.602199 3.826357 2.948557 3.846109 3.427132 18 H 3.828758 4.309208 4.287740 5.317343 4.505923 19 H 3.746549 3.837129 2.634671 3.660020 2.428971 20 H 4.371140 3.379236 4.220692 4.945427 4.287113 21 H 3.395644 2.356099 4.364528 5.072949 4.806563 22 H 4.442475 3.886899 4.706358 5.637911 4.806958 11 12 13 14 15 11 H 0.000000 12 C 3.462251 0.000000 13 H 3.691485 1.093368 0.000000 14 H 4.340797 1.091288 1.760012 0.000000 15 H 3.788349 1.094103 1.765380 1.767591 0.000000 16 B 2.791572 4.001102 4.824114 4.358066 4.256414 17 H 2.229533 4.475570 5.098848 4.994644 4.817038 18 H 3.939062 4.939180 5.852667 5.146036 5.099937 19 H 2.957237 2.839921 3.782925 3.335819 2.621708 20 H 4.817111 2.688460 3.745526 2.256268 2.680038 21 H 4.679469 3.314507 4.246473 2.831178 3.797763 22 H 4.934778 4.012756 5.087793 3.783428 4.047325 16 17 18 19 20 16 B 0.000000 17 H 1.192082 0.000000 18 H 1.194882 2.040369 0.000000 19 H 2.034000 2.831100 2.674895 0.000000 20 H 3.526281 4.570257 3.831150 2.475987 0.000000 21 H 2.982445 3.942730 3.224005 3.068362 1.761092 22 H 2.708231 3.893913 2.484857 2.481807 1.761465 21 22 21 H 0.000000 22 H 1.756802 0.000000 Stoichiometry C6H15B Framework group C1[X(C6H15B)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.799367 -1.081320 -0.005235 2 6 0 -0.916902 0.134703 -0.365164 3 6 0 0.599622 -0.016881 -0.001552 4 6 0 0.797539 0.129703 1.518820 5 1 0 1.851077 0.008605 1.785541 6 1 0 0.480425 1.117023 1.865567 7 1 0 0.231830 -0.622478 2.074077 8 6 0 1.419448 1.069010 -0.721623 9 1 0 2.479667 0.975451 -0.471605 10 1 0 1.326634 0.974841 -1.807857 11 1 0 1.101131 2.074407 -0.443366 12 6 0 1.145323 -1.387560 -0.446360 13 1 0 2.224286 -1.438122 -0.276847 14 1 0 0.690405 -2.211938 0.105328 15 1 0 0.969369 -1.557479 -1.512770 16 5 0 -1.597531 1.494931 -0.025869 17 1 0 -0.988118 2.490953 0.214162 18 1 0 -2.788718 1.575573 -0.073977 19 1 0 -0.957860 0.219526 -1.475462 20 1 0 -1.472576 -1.997129 -0.499747 21 1 0 -1.799089 -1.271097 1.071148 22 1 0 -2.834788 -0.898721 -0.298164 --------------------------------------------------------------------- Rotational constants (GHZ): 3.0238439 2.1925145 1.8051885 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 293 symmetry adapted cartesian basis functions of A symmetry. There are 279 symmetry adapted basis functions of A symmetry. 279 basis functions, 414 primitive gaussians, 293 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 320.1119010499 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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= 279 RedAO= T EigKep= 1.26D-05 NBF= 279 NBsUse= 279 1.00D-06 EigRej= -1.00D+00 NBFU= 279 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262224/Gau-199804.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999999 -0.001207 -0.000084 -0.000610 Ang= -0.16 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) = -262.585675926 A.U. after 8 cycles NFock= 8 Conv=0.39D-08 -V/T= 2.0053 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 -0.000030973 -0.000119782 0.000002387 2 6 0.000247357 0.000128885 0.000447751 3 6 -0.000095115 -0.000012554 -0.000128983 4 6 -0.000068798 0.000064287 0.000062144 5 1 0.000010462 -0.000023607 -0.000009470 6 1 0.000031481 0.000016656 -0.000016842 7 1 -0.000006429 0.000010772 -0.000032278 8 6 0.000024379 0.000007275 -0.000057499 9 1 -0.000008815 0.000008056 0.000022115 10 1 -0.000005808 0.000019137 0.000014696 11 1 -0.000018604 -0.000019637 -0.000000155 12 6 -0.000073892 -0.000086973 0.000037382 13 1 -0.000009409 0.000017243 -0.000002662 14 1 -0.000003173 -0.000011197 -0.000059357 15 1 0.000003466 0.000026718 -0.000016685 16 5 -0.000077798 -0.000077819 -0.000036304 17 1 0.000007211 -0.000025779 -0.000169236 18 1 0.000026095 0.000124877 0.000106256 19 1 -0.000037370 -0.000085127 -0.000205177 20 1 0.000066437 0.000015351 0.000043214 21 1 0.000021562 0.000013422 0.000001022 22 1 -0.000002265 0.000009797 -0.000002319 ------------------------------------------------------------------- Cartesian Forces: Max 0.000447751 RMS 0.000086115 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000271746 RMS 0.000059337 Search for a local minimum. Step number 11 out of a maximum of 121 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 9 10 11 DE= -1.24D-05 DEPred=-1.02D-05 R= 1.22D+00 TightC=F SS= 1.41D+00 RLast= 4.96D-02 DXNew= 9.7555D-01 1.4866D-01 Trust test= 1.22D+00 RLast= 4.96D-02 DXMaxT set to 5.80D-01 ITU= 1 1 1 0 -1 1 0 1 1 1 0 Eigenvalues --- 0.00139 0.00236 0.00238 0.00245 0.00317 Eigenvalues --- 0.00638 0.01702 0.03456 0.04331 0.04662 Eigenvalues --- 0.05096 0.05266 0.05326 0.05347 0.05401 Eigenvalues --- 0.05461 0.05494 0.05507 0.05527 0.06008 Eigenvalues --- 0.06413 0.12744 0.14554 0.14960 0.15786 Eigenvalues --- 0.15945 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16001 0.16018 0.16027 0.16086 0.16219 Eigenvalues --- 0.16278 0.16867 0.20034 0.22727 0.26564 Eigenvalues --- 0.26891 0.28452 0.28511 0.30222 0.31233 Eigenvalues --- 0.31624 0.32412 0.34241 0.34733 0.34810 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34816 0.34838 0.34947 0.35802 0.36194 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 7 6 5 4 3 RFO step: Lambda=-2.89649629D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.30806 -0.01195 -2.00000 1.03742 -0.00143 RFO-DIIS coefs: 1.61990 0.01692 0.02572 0.00535 Iteration 1 RMS(Cart)= 0.00872049 RMS(Int)= 0.00010121 Iteration 2 RMS(Cart)= 0.00009429 RMS(Int)= 0.00004937 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00004937 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91962 -0.00006 -0.00155 0.00288 0.00133 2.92094 R2 2.06148 0.00002 0.00004 -0.00008 -0.00004 2.06144 R3 2.06544 0.00000 -0.00026 0.00014 -0.00012 2.06532 R4 2.06253 0.00000 0.00012 -0.00013 -0.00000 2.06252 R5 2.96093 -0.00027 0.00302 -0.00530 -0.00227 2.95865 R6 2.94494 -0.00002 -0.00133 0.00226 0.00093 2.94587 R7 2.10569 -0.00013 0.00101 -0.00191 -0.00091 2.10479 R8 2.91054 -0.00007 0.00083 -0.00077 0.00006 2.91060 R9 2.90906 -0.00002 0.00022 0.00017 0.00039 2.90945 R10 2.91190 -0.00007 0.00010 -0.00003 0.00006 2.91196 R11 2.06642 0.00001 0.00003 -0.00008 -0.00005 2.06637 R12 2.06629 -0.00003 -0.00017 0.00004 -0.00013 2.06616 R13 2.06501 0.00003 -0.00010 0.00012 0.00002 2.06503 R14 2.06606 0.00000 -0.00001 -0.00004 -0.00005 2.06601 R15 2.06784 0.00002 0.00014 -0.00010 0.00005 2.06788 R16 2.06108 0.00002 -0.00023 0.00047 0.00025 2.06133 R17 2.06617 -0.00001 -0.00008 0.00002 -0.00006 2.06611 R18 2.06224 0.00006 0.00038 -0.00031 0.00007 2.06231 R19 2.06755 0.00002 -0.00002 0.00009 0.00007 2.06763 R20 2.25271 -0.00012 -0.00116 0.00112 -0.00004 2.25267 R21 2.25800 -0.00010 -0.00101 0.00094 -0.00006 2.25793 A1 1.96497 -0.00009 -0.00083 -0.00021 -0.00103 1.96394 A2 1.94544 0.00001 -0.00035 0.00031 -0.00003 1.94541 A3 1.92587 0.00003 0.00246 -0.00224 0.00021 1.92608 A4 1.87610 0.00001 -0.00091 0.00103 0.00014 1.87624 A5 1.87861 0.00004 0.00031 -0.00009 0.00021 1.87882 A6 1.86879 0.00001 -0.00076 0.00134 0.00058 1.86937 A7 2.00713 -0.00018 -0.00035 -0.00003 -0.00022 2.00691 A8 1.96796 -0.00008 0.00410 -0.00851 -0.00413 1.96383 A9 1.84528 0.00002 -0.00068 -0.00154 -0.00204 1.84325 A10 2.04501 0.00025 0.00265 -0.00179 0.00093 2.04594 A11 1.84853 0.00005 0.00090 0.00082 0.00155 1.85008 A12 1.70565 -0.00004 -0.00973 0.01471 0.00503 1.71068 A13 1.92223 0.00003 -0.00054 0.00203 0.00150 1.92373 A14 1.91629 0.00000 0.00198 -0.00338 -0.00141 1.91488 A15 1.94103 -0.00006 -0.00185 0.00157 -0.00026 1.94077 A16 1.90305 0.00000 0.00056 -0.00067 -0.00011 1.90294 A17 1.90086 -0.00001 -0.00063 0.00074 0.00013 1.90099 A18 1.87952 0.00004 0.00049 -0.00036 0.00012 1.87964 A19 1.93269 0.00004 0.00094 -0.00107 -0.00012 1.93256 A20 1.94089 0.00003 0.00045 -0.00024 0.00023 1.94112 A21 1.94932 -0.00004 -0.00036 0.00033 -0.00003 1.94929 A22 1.87765 -0.00003 -0.00033 0.00031 0.00000 1.87766 A23 1.87402 -0.00001 -0.00085 0.00081 -0.00004 1.87399 A24 1.88626 0.00000 0.00006 -0.00010 -0.00004 1.88622 A25 1.92742 0.00004 0.00090 -0.00047 0.00044 1.92785 A26 1.93741 0.00001 0.00007 -0.00013 -0.00006 1.93735 A27 1.95571 -0.00002 0.00015 -0.00069 -0.00054 1.95517 A28 1.87747 -0.00002 -0.00040 0.00048 0.00009 1.87756 A29 1.87922 -0.00000 -0.00048 0.00054 0.00007 1.87929 A30 1.88371 0.00000 -0.00034 0.00036 0.00003 1.88373 A31 1.92395 0.00002 -0.00013 0.00037 0.00024 1.92419 A32 1.95887 -0.00003 -0.00049 0.00044 -0.00004 1.95882 A33 1.94180 0.00003 0.00142 -0.00165 -0.00022 1.94158 A34 1.87346 0.00000 0.00032 -0.00039 -0.00007 1.87338 A35 1.87825 -0.00002 -0.00051 0.00057 0.00006 1.87831 A36 1.88429 -0.00001 -0.00069 0.00073 0.00005 1.88434 A37 2.15298 0.00007 -0.00038 0.00242 0.00211 2.15509 A38 2.07778 -0.00007 0.00371 -0.00729 -0.00351 2.07427 A39 2.05032 -0.00000 -0.00281 0.00435 0.00161 2.05193 D1 -1.03353 0.00006 -0.00221 0.00724 0.00506 -1.02848 D2 2.84285 -0.00003 -0.01135 0.01999 0.00860 2.85145 D3 0.99910 0.00004 -0.00175 0.00721 0.00550 1.00460 D4 1.07637 0.00002 -0.00417 0.00865 0.00449 1.08085 D5 -1.33043 -0.00007 -0.01331 0.02139 0.00803 -1.32240 D6 3.10900 -0.00001 -0.00371 0.00862 0.00493 3.11393 D7 -3.13278 0.00005 -0.00374 0.00906 0.00534 -3.12744 D8 0.74361 -0.00004 -0.01288 0.02181 0.00888 0.75249 D9 -1.10014 0.00003 -0.00328 0.00904 0.00578 -1.09436 D10 -1.30057 0.00002 -0.01092 0.01893 0.00805 -1.29252 D11 2.88684 -0.00000 -0.01253 0.02061 0.00814 2.89498 D12 0.80843 -0.00002 -0.01324 0.02225 0.00906 0.81749 D13 1.07269 -0.00004 -0.00056 0.00273 0.00212 1.07481 D14 -1.02308 -0.00006 -0.00216 0.00442 0.00220 -1.02087 D15 -3.10148 -0.00008 -0.00287 0.00606 0.00312 -3.09836 D16 2.95183 0.00006 -0.01065 0.02030 0.00966 2.96149 D17 0.85606 0.00004 -0.01226 0.02199 0.00974 0.86580 D18 -1.22235 0.00003 -0.01297 0.02363 0.01066 -1.21168 D19 2.68114 -0.00010 0.00059 -0.03239 -0.03174 2.64939 D20 -0.53207 -0.00011 0.01303 -0.04108 -0.02801 -0.56008 D21 0.29138 0.00000 -0.00756 -0.02005 -0.02753 0.26385 D22 -2.92182 -0.00001 0.00487 -0.02874 -0.02380 -2.94562 D23 -1.66991 -0.00012 -0.00331 -0.02936 -0.03279 -1.70270 D24 1.40007 -0.00013 0.00912 -0.03805 -0.02905 1.37102 D25 3.12483 -0.00004 -0.00945 0.01241 0.00296 3.12779 D26 -1.07166 -0.00003 -0.00889 0.01194 0.00303 -1.06863 D27 1.03716 -0.00003 -0.00876 0.01188 0.00311 1.04027 D28 -1.05460 -0.00002 -0.00701 0.00908 0.00208 -1.05252 D29 1.03209 -0.00001 -0.00646 0.00861 0.00215 1.03424 D30 3.14092 -0.00001 -0.00632 0.00855 0.00223 -3.14004 D31 0.99190 0.00003 -0.00647 0.00869 0.00223 0.99414 D32 3.07859 0.00004 -0.00591 0.00822 0.00231 3.08090 D33 -1.09577 0.00004 -0.00578 0.00816 0.00239 -1.09338 D34 3.13736 0.00003 -0.00458 0.00653 0.00195 3.13931 D35 -1.06507 0.00003 -0.00444 0.00674 0.00230 -1.06277 D36 1.04245 0.00002 -0.00470 0.00662 0.00192 1.04437 D37 1.02996 -0.00001 -0.00549 0.00653 0.00104 1.03100 D38 3.11072 -0.00000 -0.00535 0.00674 0.00139 3.11211 D39 -1.06495 -0.00001 -0.00562 0.00663 0.00101 -1.06394 D40 -1.03002 -0.00002 -0.00535 0.00622 0.00088 -1.02914 D41 1.05074 -0.00002 -0.00521 0.00643 0.00123 1.05196 D42 -3.12493 -0.00003 -0.00547 0.00631 0.00085 -3.12408 D43 3.04268 0.00000 0.00292 -0.00804 -0.00512 3.03756 D44 -1.15317 0.00000 0.00291 -0.00800 -0.00508 -1.15825 D45 0.96039 -0.00001 0.00273 -0.00793 -0.00521 0.95518 D46 -1.11898 -0.00001 0.00069 -0.00401 -0.00332 -1.12230 D47 0.96835 -0.00001 0.00069 -0.00397 -0.00328 0.96507 D48 3.08192 -0.00002 0.00050 -0.00390 -0.00341 3.07851 D49 0.94241 0.00001 0.00129 -0.00460 -0.00331 0.93909 D50 3.02974 0.00001 0.00128 -0.00456 -0.00327 3.02647 D51 -1.13988 0.00000 0.00109 -0.00449 -0.00340 -1.14328 Item Value Threshold Converged? Maximum Force 0.000272 0.000450 YES RMS Force 0.000059 0.000300 YES Maximum Displacement 0.043953 0.001800 NO RMS Displacement 0.008723 0.001200 NO Predicted change in Energy=-1.112516D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.096464 0.089248 -0.029651 2 6 0 0.042197 -0.144023 1.492037 3 6 0 1.503238 -0.044791 2.045917 4 6 0 2.310944 -1.293088 1.643862 5 1 0 3.337381 -1.225931 2.014817 6 1 0 1.868115 -2.201952 2.060167 7 1 0 2.363173 -1.407920 0.558399 8 6 0 1.470532 0.058819 3.581692 9 1 0 2.485712 0.126465 3.981826 10 1 0 0.928427 0.953442 3.902958 11 1 0 0.990929 -0.807114 4.039950 12 6 0 2.219478 1.208661 1.507060 13 1 0 3.197183 1.320021 1.983590 14 1 0 2.386664 1.157651 0.429822 15 1 0 1.643722 2.115148 1.716655 16 5 0 -0.832404 -1.331930 1.996095 17 1 0 -0.555622 -1.995010 2.947266 18 1 0 -1.870354 -1.556595 1.448514 19 1 0 -0.526124 0.683171 1.975075 20 1 0 0.269492 1.069808 -0.337181 21 1 0 0.455072 -0.661481 -0.601221 22 1 0 -1.143007 0.017206 -0.330982 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.545696 0.000000 3 C 2.623927 1.565653 0.000000 4 C 3.241468 2.547668 1.540222 0.000000 5 H 4.207237 3.507429 2.181774 1.093476 0.000000 6 H 3.671036 2.809238 2.187848 1.093362 1.764487 7 H 2.938900 2.802863 2.193244 1.092768 1.761634 8 C 3.936776 2.539281 1.539614 2.507815 2.755141 9 H 4.770846 3.498997 2.177689 2.740757 2.534450 10 H 4.154835 2.793273 2.185287 3.473006 3.757366 11 H 4.306686 2.798507 2.195396 2.778461 3.127683 12 C 2.996357 2.563305 1.540944 2.507156 2.726676 13 H 4.051673 3.512688 2.176246 2.780139 2.550000 14 H 2.741993 2.884299 2.199562 2.736010 3.016212 15 H 3.190941 2.778343 2.189403 3.473695 3.757684 16 B 2.581667 1.558886 2.667289 3.163260 4.171173 17 H 3.662922 2.429246 2.975683 3.226261 4.076324 18 H 2.835570 2.378047 3.744805 4.194145 5.248861 19 H 2.134544 1.113807 2.157141 3.473364 4.309631 20 H 1.090869 2.207053 2.905790 3.698018 4.496027 21 H 1.092922 2.195439 2.913124 2.980534 3.933187 22 H 1.091440 2.180390 3.557541 4.188873 5.207882 6 7 8 9 10 6 H 0.000000 7 H 1.769428 0.000000 8 C 2.753942 3.476843 0.000000 9 H 3.081513 3.753559 1.093286 0.000000 10 H 3.772983 4.338272 1.094276 1.765007 0.000000 11 H 2.575765 3.790147 1.090806 1.763327 1.766984 12 C 3.472991 2.786952 2.487400 2.714129 2.733547 13 H 3.765179 3.188793 2.669435 2.433867 2.994262 14 H 3.770126 2.568898 3.461361 3.699985 3.772378 15 H 4.336554 3.777721 2.781519 3.129666 2.577040 16 B 2.837929 3.504919 3.122790 4.132788 3.458262 17 H 2.589260 3.817162 2.953983 3.849764 3.436440 18 H 3.842753 4.328644 4.280366 5.312784 4.489739 19 H 3.750140 3.837665 2.637740 3.661711 2.430123 20 H 4.359734 3.365219 4.221630 4.945235 4.292612 21 H 3.384188 2.354303 4.364259 5.074315 4.808292 22 H 4.439494 3.887838 4.705458 5.637362 4.805582 11 12 13 14 15 11 H 0.000000 12 C 3.462400 0.000000 13 H 3.690646 1.093338 0.000000 14 H 4.340668 1.091327 1.759972 0.000000 15 H 3.789915 1.094141 1.765424 1.767683 0.000000 16 B 2.788784 4.000968 4.823958 4.360462 4.253427 17 H 2.235369 4.476482 5.099181 4.993381 4.821299 18 H 3.932455 4.937287 5.851594 5.150444 5.089433 19 H 2.964137 2.834345 3.777389 3.331257 2.612580 20 H 4.816905 2.687555 3.744324 2.253537 2.683186 21 H 4.674272 3.324967 4.257554 2.846636 3.807244 22 H 4.933379 4.013012 5.088400 3.786557 4.044754 16 17 18 19 20 16 B 0.000000 17 H 1.192061 0.000000 18 H 1.194848 2.041320 0.000000 19 H 2.038353 2.849330 2.664728 0.000000 20 H 3.525152 4.567441 3.829574 2.475685 0.000000 21 H 2.975424 3.923208 3.226491 3.067268 1.761113 22 H 2.707754 3.891137 2.484449 2.478296 1.761579 21 22 21 H 0.000000 22 H 1.757129 0.000000 Stoichiometry C6H15B Framework group C1[X(C6H15B)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.798701 -1.081166 -0.002498 2 6 0 -0.915472 0.133905 -0.366755 3 6 0 0.599591 -0.016652 -0.001808 4 6 0 0.797342 0.123884 1.519188 5 1 0 1.851479 0.006105 1.784920 6 1 0 0.476095 1.108090 1.870727 7 1 0 0.235155 -0.633362 2.071155 8 6 0 1.417045 1.074361 -0.717259 9 1 0 2.477696 0.981833 -0.468798 10 1 0 1.323231 0.985525 -1.803881 11 1 0 1.096702 2.077703 -0.433456 12 6 0 1.148097 -1.384262 -0.452689 13 1 0 2.227704 -1.432309 -0.286775 14 1 0 0.697331 -2.211783 0.097778 15 1 0 0.969165 -1.551143 -1.519121 16 5 0 -1.599437 1.492691 -0.026137 17 1 0 -0.994642 2.483946 0.243391 18 1 0 -2.789162 1.573968 -0.101025 19 1 0 -0.957485 0.212892 -1.476963 20 1 0 -1.467860 -1.999357 -0.489802 21 1 0 -1.802676 -1.263993 1.075016 22 1 0 -2.832963 -0.901988 -0.301560 --------------------------------------------------------------------- Rotational constants (GHZ): 3.0250309 2.1921308 1.8059442 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 293 symmetry adapted cartesian basis functions of A symmetry. There are 279 symmetry adapted basis functions of A symmetry. 279 basis functions, 414 primitive gaussians, 293 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 320.1316417000 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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= 279 RedAO= T EigKep= 1.26D-05 NBF= 279 NBsUse= 279 1.00D-06 EigRej= -1.00D+00 NBFU= 279 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262224/Gau-199804.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999999 -0.001319 0.000014 -0.000691 Ang= -0.17 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) = -262.585688721 A.U. after 8 cycles NFock= 8 Conv=0.73D-08 -V/T= 2.0053 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 0.000007037 -0.000103670 0.000083770 2 6 -0.000047506 0.000030616 0.000167476 3 6 0.000131643 0.000002054 0.000067522 4 6 -0.000109532 0.000092973 0.000044096 5 1 0.000017989 -0.000010710 -0.000006033 6 1 0.000027505 0.000011371 -0.000007308 7 1 -0.000000082 0.000013574 -0.000019593 8 6 0.000010989 -0.000007898 -0.000109920 9 1 -0.000002319 -0.000006326 0.000030701 10 1 0.000005998 0.000015940 0.000014975 11 1 -0.000009715 0.000005735 -0.000000641 12 6 -0.000056801 -0.000083578 0.000041524 13 1 0.000011851 0.000022782 -0.000010713 14 1 -0.000021826 -0.000002086 -0.000051020 15 1 0.000027640 0.000023598 -0.000011644 16 5 -0.000010606 0.000105250 -0.000109229 17 1 -0.000060402 -0.000039252 -0.000144135 18 1 0.000013340 -0.000010217 0.000160380 19 1 0.000001327 -0.000086553 -0.000106885 20 1 0.000046750 0.000011820 0.000023142 21 1 0.000005296 0.000013792 -0.000042831 22 1 0.000011424 0.000000784 -0.000013634 ------------------------------------------------------------------- Cartesian Forces: Max 0.000167476 RMS 0.000058504 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000186795 RMS 0.000045814 Search for a local minimum. Step number 12 out of a maximum of 121 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 9 10 11 12 DE= -1.28D-05 DEPred=-1.11D-05 R= 1.15D+00 TightC=F SS= 1.41D+00 RLast= 7.91D-02 DXNew= 9.7555D-01 2.3731D-01 Trust test= 1.15D+00 RLast= 7.91D-02 DXMaxT set to 5.80D-01 ITU= 1 1 1 1 0 -1 1 0 1 1 1 0 Eigenvalues --- 0.00104 0.00234 0.00238 0.00243 0.00324 Eigenvalues --- 0.00627 0.01524 0.03448 0.04315 0.04685 Eigenvalues --- 0.05093 0.05265 0.05328 0.05343 0.05415 Eigenvalues --- 0.05461 0.05494 0.05507 0.05527 0.05986 Eigenvalues --- 0.06417 0.12895 0.14465 0.14979 0.15744 Eigenvalues --- 0.15944 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16015 0.16023 0.16071 0.16086 0.16261 Eigenvalues --- 0.16345 0.16955 0.19901 0.22237 0.26591 Eigenvalues --- 0.27029 0.28464 0.28569 0.30117 0.31378 Eigenvalues --- 0.31604 0.33385 0.34356 0.34721 0.34809 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34816 Eigenvalues --- 0.34820 0.34837 0.34946 0.35800 0.38310 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 9 8 7 6 5 4 3 RFO step: Lambda=-1.52292010D-05. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. RFO-DIIS uses 6 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.27772 1.58273 -1.90857 0.12951 -0.06861 RFO-DIIS coefs: -0.01279 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.01144119 RMS(Int)= 0.00017311 Iteration 2 RMS(Cart)= 0.00018616 RMS(Int)= 0.00000626 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000626 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92094 -0.00007 0.00079 0.00031 0.00111 2.92205 R2 2.06144 0.00002 -0.00003 -0.00000 -0.00004 2.06141 R3 2.06532 0.00002 0.00036 -0.00035 0.00001 2.06533 R4 2.06252 -0.00001 -0.00007 0.00000 -0.00007 2.06245 R5 2.95865 0.00003 -0.00431 0.00186 -0.00245 2.95621 R6 2.94587 -0.00004 -0.00007 0.00036 0.00029 2.94616 R7 2.10479 -0.00011 -0.00022 -0.00034 -0.00056 2.10423 R8 2.91060 -0.00012 -0.00068 0.00018 -0.00049 2.91010 R9 2.90945 -0.00006 -0.00007 0.00005 -0.00002 2.90943 R10 2.91196 -0.00004 -0.00034 0.00031 -0.00003 2.91194 R11 2.06637 0.00001 0.00008 -0.00008 0.00000 2.06637 R12 2.06616 -0.00002 -0.00001 -0.00018 -0.00018 2.06597 R13 2.06503 0.00002 0.00029 -0.00021 0.00009 2.06512 R14 2.06601 0.00001 0.00007 -0.00007 -0.00000 2.06601 R15 2.06788 0.00001 0.00003 0.00004 0.00006 2.06794 R16 2.06133 -0.00000 0.00045 -0.00017 0.00028 2.06160 R17 2.06611 0.00001 0.00005 -0.00005 0.00001 2.06612 R18 2.06231 0.00005 0.00002 0.00004 0.00007 2.06238 R19 2.06763 0.00000 0.00018 -0.00010 0.00009 2.06771 R20 2.25267 -0.00011 0.00173 -0.00154 0.00019 2.25286 R21 2.25793 -0.00008 0.00178 -0.00159 0.00019 2.25813 A1 1.96394 -0.00007 -0.00053 -0.00049 -0.00102 1.96292 A2 1.94541 0.00006 0.00048 -0.00010 0.00038 1.94579 A3 1.92608 0.00003 -0.00057 0.00067 0.00010 1.92617 A4 1.87624 -0.00001 -0.00005 -0.00002 -0.00008 1.87616 A5 1.87882 0.00002 0.00012 0.00006 0.00017 1.87899 A6 1.86937 -0.00003 0.00061 -0.00010 0.00051 1.86989 A7 2.00691 -0.00015 -0.00057 0.00025 -0.00032 2.00659 A8 1.96383 -0.00004 -0.00240 -0.00123 -0.00365 1.96018 A9 1.84325 0.00004 -0.00129 -0.00071 -0.00201 1.84124 A10 2.04594 0.00019 0.00220 0.00005 0.00224 2.04817 A11 1.85008 0.00002 0.00066 0.00099 0.00165 1.85172 A12 1.71068 -0.00004 0.00172 0.00089 0.00259 1.71328 A13 1.92373 0.00000 0.00052 0.00054 0.00106 1.92479 A14 1.91488 0.00001 -0.00175 0.00030 -0.00145 1.91343 A15 1.94077 -0.00004 0.00108 -0.00079 0.00028 1.94106 A16 1.90294 0.00001 -0.00029 0.00020 -0.00010 1.90284 A17 1.90099 -0.00001 0.00013 -0.00020 -0.00007 1.90092 A18 1.87964 0.00003 0.00030 -0.00005 0.00025 1.87989 A19 1.93256 0.00002 0.00023 -0.00047 -0.00024 1.93233 A20 1.94112 0.00003 0.00007 0.00018 0.00025 1.94137 A21 1.94929 -0.00003 0.00008 -0.00014 -0.00006 1.94924 A22 1.87766 -0.00002 -0.00017 0.00026 0.00008 1.87774 A23 1.87399 -0.00000 -0.00003 -0.00003 -0.00005 1.87393 A24 1.88622 0.00000 -0.00020 0.00022 0.00002 1.88624 A25 1.92785 0.00004 0.00037 0.00015 0.00052 1.92838 A26 1.93735 0.00001 0.00027 -0.00025 0.00002 1.93737 A27 1.95517 -0.00001 -0.00036 -0.00021 -0.00057 1.95460 A28 1.87756 -0.00002 -0.00017 0.00018 0.00002 1.87758 A29 1.87929 -0.00001 0.00003 -0.00002 0.00002 1.87931 A30 1.88373 -0.00000 -0.00016 0.00016 0.00000 1.88373 A31 1.92419 0.00004 0.00045 0.00007 0.00051 1.92470 A32 1.95882 -0.00003 0.00039 -0.00045 -0.00005 1.95877 A33 1.94158 0.00005 -0.00031 0.00016 -0.00015 1.94143 A34 1.87338 0.00000 -0.00049 0.00030 -0.00018 1.87320 A35 1.87831 -0.00004 -0.00008 -0.00000 -0.00008 1.87823 A36 1.88434 -0.00002 0.00000 -0.00006 -0.00006 1.88427 A37 2.15509 0.00006 0.00185 0.00071 0.00253 2.15762 A38 2.07427 0.00009 -0.00386 0.00057 -0.00333 2.07094 A39 2.05193 -0.00015 0.00229 -0.00127 0.00098 2.05291 D1 -1.02848 0.00005 0.00424 0.00045 0.00468 -1.02379 D2 2.85145 -0.00003 0.00421 0.00150 0.00571 2.85716 D3 1.00460 0.00002 0.00389 0.00133 0.00521 1.00981 D4 1.08085 0.00002 0.00414 -0.00001 0.00414 1.08499 D5 -1.32240 -0.00005 0.00411 0.00104 0.00516 -1.31725 D6 3.11393 -0.00001 0.00379 0.00088 0.00466 3.11859 D7 -3.12744 0.00005 0.00484 0.00024 0.00509 -3.12235 D8 0.75249 -0.00003 0.00481 0.00129 0.00611 0.75859 D9 -1.09436 0.00001 0.00449 0.00112 0.00561 -1.08875 D10 -1.29252 0.00002 0.00851 -0.00001 0.00849 -1.28403 D11 2.89498 -0.00000 0.00965 -0.00079 0.00886 2.90384 D12 0.81749 -0.00002 0.00973 -0.00042 0.00931 0.82680 D13 1.07481 -0.00002 0.00645 -0.00167 0.00478 1.07959 D14 -1.02087 -0.00003 0.00759 -0.00244 0.00515 -1.01572 D15 -3.09836 -0.00005 0.00767 -0.00208 0.00560 -3.09276 D16 2.96149 0.00004 0.00998 0.00007 0.01005 2.97154 D17 0.86580 0.00002 0.01113 -0.00070 0.01042 0.87623 D18 -1.21168 -0.00000 0.01121 -0.00034 0.01087 -1.20082 D19 2.64939 -0.00008 -0.04230 -0.00014 -0.04245 2.60695 D20 -0.56008 -0.00009 -0.03890 -0.00019 -0.03910 -0.59917 D21 0.26385 -0.00000 -0.04102 0.00086 -0.04016 0.22369 D22 -2.94562 -0.00001 -0.03762 0.00081 -0.03681 -2.98243 D23 -1.70270 -0.00007 -0.04366 -0.00088 -0.04454 -1.74724 D24 1.37102 -0.00007 -0.04026 -0.00093 -0.04119 1.32983 D25 3.12779 -0.00003 0.00466 -0.00124 0.00342 3.13121 D26 -1.06863 -0.00003 0.00464 -0.00111 0.00353 -1.06510 D27 1.04027 -0.00002 0.00448 -0.00079 0.00368 1.04396 D28 -1.05252 -0.00001 0.00264 -0.00041 0.00223 -1.05029 D29 1.03424 -0.00000 0.00262 -0.00028 0.00234 1.03658 D30 -3.14004 0.00000 0.00246 0.00003 0.00249 -3.13754 D31 0.99414 0.00002 0.00290 -0.00047 0.00243 0.99657 D32 3.08090 0.00003 0.00289 -0.00034 0.00255 3.08345 D33 -1.09338 0.00003 0.00273 -0.00003 0.00270 -1.09068 D34 3.13931 0.00000 -0.00166 -0.00006 -0.00172 3.13759 D35 -1.06277 0.00001 -0.00145 0.00011 -0.00134 -1.06411 D36 1.04437 0.00000 -0.00172 -0.00000 -0.00172 1.04265 D37 1.03100 -0.00001 -0.00103 -0.00103 -0.00207 1.02893 D38 3.11211 -0.00001 -0.00083 -0.00086 -0.00169 3.11042 D39 -1.06394 -0.00001 -0.00109 -0.00097 -0.00207 -1.06600 D40 -1.02914 -0.00001 -0.00120 -0.00087 -0.00207 -1.03122 D41 1.05196 -0.00001 -0.00099 -0.00071 -0.00170 1.05026 D42 -3.12408 -0.00002 -0.00126 -0.00082 -0.00207 -3.12615 D43 3.03756 0.00002 -0.00332 0.00086 -0.00247 3.03509 D44 -1.15825 0.00003 -0.00337 0.00099 -0.00238 -1.16064 D45 0.95518 0.00001 -0.00332 0.00071 -0.00261 0.95257 D46 -1.12230 -0.00001 -0.00190 0.00089 -0.00100 -1.12331 D47 0.96507 -0.00000 -0.00195 0.00103 -0.00092 0.96415 D48 3.07851 -0.00002 -0.00189 0.00075 -0.00115 3.07736 D49 0.93909 0.00001 -0.00200 0.00099 -0.00102 0.93808 D50 3.02647 0.00001 -0.00206 0.00112 -0.00093 3.02553 D51 -1.14328 -0.00000 -0.00200 0.00084 -0.00116 -1.14444 Item Value Threshold Converged? Maximum Force 0.000187 0.000450 YES RMS Force 0.000046 0.000300 YES Maximum Displacement 0.060761 0.001800 NO RMS Displacement 0.011446 0.001200 NO Predicted change in Energy=-6.763447D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.094444 0.080681 -0.030808 2 6 0 0.043318 -0.143236 1.492961 3 6 0 1.503381 -0.043700 2.045706 4 6 0 2.313056 -1.289925 1.642188 5 1 0 3.338384 -1.222801 2.016208 6 1 0 1.870029 -2.200459 2.054355 7 1 0 2.368491 -1.401294 0.556477 8 6 0 1.469255 0.056973 3.581636 9 1 0 2.483877 0.123204 3.983412 10 1 0 0.927088 0.951154 3.904136 11 1 0 0.988477 -0.809885 4.037254 12 6 0 2.218245 1.211635 1.509450 13 1 0 3.195115 1.324604 1.987321 14 1 0 2.387084 1.162187 0.432360 15 1 0 1.640372 2.116795 1.719191 16 5 0 -0.834912 -1.327878 1.998864 17 1 0 -0.543349 -2.016164 2.927576 18 1 0 -1.889858 -1.524442 1.473170 19 1 0 -0.524135 0.688557 1.968374 20 1 0 0.278338 1.056815 -0.344095 21 1 0 0.452036 -0.677187 -0.597803 22 1 0 -1.141565 0.014172 -0.331268 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.546282 0.000000 3 C 2.623056 1.564358 0.000000 4 C 3.236284 2.547326 1.539960 0.000000 5 H 4.204004 3.506666 2.181373 1.093478 0.000000 6 H 3.662057 2.807882 2.187720 1.093265 1.764465 7 H 2.933804 2.804664 2.193007 1.092815 1.761638 8 C 3.936428 2.536916 1.539604 2.507507 2.753549 9 H 4.771112 3.497094 2.178058 2.739972 2.532154 10 H 4.157528 2.791506 2.185317 3.472715 3.755623 11 H 4.302900 2.794847 2.195092 2.778721 3.126850 12 C 2.999997 2.562471 1.540931 2.506873 2.727269 13 H 4.054798 3.511804 2.176609 2.780810 2.551595 14 H 2.746300 2.884829 2.199540 2.735327 3.016905 15 H 3.196536 2.776599 2.189319 3.473352 3.758240 16 B 2.579128 1.559039 2.668130 3.168337 4.174654 17 H 3.653807 2.431081 2.976141 3.215384 4.065448 18 H 2.839345 2.375983 3.746261 4.212844 5.265016 19 H 2.133278 1.113508 2.157081 3.474254 4.309830 20 H 1.090850 2.206837 2.902242 3.686812 4.486821 21 H 1.092927 2.196235 2.914579 2.975971 3.932144 22 H 1.091403 2.180949 3.556556 4.186836 5.206793 6 7 8 9 10 6 H 0.000000 7 H 1.769397 0.000000 8 C 2.754852 3.476601 0.000000 9 H 3.081799 3.752505 1.093284 0.000000 10 H 3.774056 4.338027 1.094308 1.765044 0.000000 11 H 2.577347 3.790779 1.090953 1.763456 1.767130 12 C 3.472833 2.785342 2.487607 2.715830 2.733032 13 H 3.766486 3.187655 2.669704 2.435898 2.992924 14 H 3.769032 2.566552 3.461481 3.701193 3.772182 15 H 4.336331 3.776111 2.782238 3.132508 2.577107 16 B 2.842742 3.513924 3.119641 4.130185 3.453793 17 H 2.573106 3.805126 2.962476 3.854320 3.452655 18 H 3.864134 4.357641 4.269677 5.305244 4.469156 19 H 3.753109 3.837736 2.641044 3.664443 2.433553 20 H 4.346939 3.349936 4.222479 4.946044 4.298780 21 H 3.371202 2.351488 4.363649 5.075090 4.810886 22 H 4.434578 3.887432 4.704150 5.636682 4.805820 11 12 13 14 15 11 H 0.000000 12 C 3.462466 0.000000 13 H 3.691547 1.093342 0.000000 14 H 4.340556 1.091363 1.759886 0.000000 15 H 3.789966 1.094186 1.765414 1.767708 0.000000 16 B 2.783540 4.001303 4.824615 4.362982 4.251002 17 H 2.243431 4.478412 5.101070 4.991538 4.828062 18 H 3.920450 4.935986 5.851356 5.156889 5.077565 19 H 2.968768 2.829289 3.773292 3.325487 2.605197 20 H 4.815089 2.687534 3.743634 2.249621 2.689952 21 H 4.667883 3.335815 4.267847 2.861633 3.819286 22 H 4.929516 4.013787 5.089192 3.788460 4.045316 16 17 18 19 20 16 B 0.000000 17 H 1.192162 0.000000 18 H 1.194950 2.042100 0.000000 19 H 2.040470 2.869834 2.647223 0.000000 20 H 3.523570 4.563135 3.829676 2.475296 0.000000 21 H 2.970238 3.900250 3.239019 3.066501 1.761052 22 H 2.706409 3.885896 2.486619 2.474746 1.761645 21 22 21 H 0.000000 22 H 1.757436 0.000000 Stoichiometry C6H15B Framework group C1[X(C6H15B)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.796725 -1.082638 0.000777 2 6 0 -0.914342 0.132785 -0.366832 3 6 0 0.599662 -0.015986 -0.002312 4 6 0 0.797870 0.115764 1.519145 5 1 0 1.852961 0.002338 1.782987 6 1 0 0.471223 1.095583 1.877591 7 1 0 0.240722 -0.648526 2.066585 8 6 0 1.412763 1.082437 -0.711335 9 1 0 2.473720 0.993889 -0.462739 10 1 0 1.320006 0.999086 -1.798514 11 1 0 1.087137 2.082705 -0.422183 12 6 0 1.152534 -1.378915 -0.461905 13 1 0 2.232573 -1.424444 -0.298076 14 1 0 0.705548 -2.211264 0.084421 15 1 0 0.972412 -1.540213 -1.529042 16 5 0 -1.603316 1.489091 -0.025728 17 1 0 -1.006152 2.473366 0.283868 18 1 0 -2.789831 1.573668 -0.139461 19 1 0 -0.958691 0.207692 -1.476932 20 1 0 -1.461694 -2.002028 -0.481332 21 1 0 -1.803661 -1.260744 1.079072 22 1 0 -2.830268 -0.907249 -0.302846 --------------------------------------------------------------------- Rotational constants (GHZ): 3.0265199 2.1917858 1.8066302 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 293 symmetry adapted cartesian basis functions of A symmetry. There are 279 symmetry adapted basis functions of A symmetry. 279 basis functions, 414 primitive gaussians, 293 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 320.1624396149 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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= 279 RedAO= T EigKep= 1.26D-05 NBF= 279 NBsUse= 279 1.00D-06 EigRej= -1.00D+00 NBFU= 279 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262224/Gau-199804.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999997 -0.002037 -0.000097 -0.001229 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) = -262.585695597 A.U. after 8 cycles NFock= 8 Conv=0.67D-08 -V/T= 2.0053 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 -0.000034350 -0.000124242 0.000072636 2 6 -0.000369020 0.000237117 0.000054913 3 6 0.000332751 -0.000091500 0.000186974 4 6 -0.000034015 0.000013194 0.000004048 5 1 0.000017506 -0.000015140 -0.000014941 6 1 0.000029584 0.000000618 -0.000007888 7 1 0.000007830 0.000006948 0.000015556 8 6 0.000002396 0.000012869 -0.000069423 9 1 -0.000008427 -0.000011425 0.000039999 10 1 0.000002700 0.000007377 0.000011147 11 1 0.000007599 0.000007324 0.000002035 12 6 -0.000079883 -0.000019629 0.000015858 13 1 0.000002222 0.000004973 0.000001122 14 1 -0.000024119 -0.000002952 -0.000041256 15 1 0.000036714 0.000018067 -0.000012988 16 5 0.000050744 0.000070853 -0.000125984 17 1 -0.000134179 -0.000012729 -0.000125119 18 1 0.000091990 -0.000117180 0.000149785 19 1 0.000116642 -0.000019602 -0.000107486 20 1 0.000020271 0.000010000 0.000030991 21 1 -0.000028589 0.000023810 -0.000018110 22 1 -0.000006366 0.000001250 -0.000061870 ------------------------------------------------------------------- Cartesian Forces: Max 0.000369020 RMS 0.000089405 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000313962 RMS 0.000052941 Search for a local minimum. Step number 13 out of a maximum of 121 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 5 6 7 8 9 10 11 12 13 DE= -6.88D-06 DEPred=-6.76D-06 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 1.05D-01 DXNew= 9.7555D-01 3.1550D-01 Trust test= 1.02D+00 RLast= 1.05D-01 DXMaxT set to 5.80D-01 ITU= 1 1 1 1 1 0 -1 1 0 1 1 1 0 Eigenvalues --- 0.00090 0.00237 0.00238 0.00244 0.00324 Eigenvalues --- 0.00651 0.01611 0.03445 0.04344 0.04688 Eigenvalues --- 0.05113 0.05269 0.05332 0.05347 0.05405 Eigenvalues --- 0.05461 0.05491 0.05504 0.05524 0.05923 Eigenvalues --- 0.06409 0.12708 0.14476 0.14853 0.15765 Eigenvalues --- 0.15945 0.16000 0.16000 0.16001 0.16004 Eigenvalues --- 0.16016 0.16023 0.16068 0.16089 0.16261 Eigenvalues --- 0.16358 0.16762 0.19868 0.22676 0.26501 Eigenvalues --- 0.27325 0.28481 0.28574 0.30131 0.31280 Eigenvalues --- 0.31654 0.33652 0.34249 0.34740 0.34809 Eigenvalues --- 0.34812 0.34813 0.34813 0.34815 0.34817 Eigenvalues --- 0.34819 0.34844 0.34972 0.35624 0.39091 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 11 10 9 8 7 6 5 4 RFO step: Lambda=-2.67524661D-06. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. RFO-DIIS uses 7 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.64113 -0.95562 0.43729 -0.02724 0.03970 RFO-DIIS coefs: -0.09589 -0.03937 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00369538 RMS(Int)= 0.00002267 Iteration 2 RMS(Cart)= 0.00001598 RMS(Int)= 0.00001686 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001686 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92205 -0.00003 -0.00017 0.00063 0.00046 2.92251 R2 2.06141 0.00001 0.00006 -0.00005 0.00001 2.06142 R3 2.06533 -0.00002 0.00041 -0.00040 0.00001 2.06534 R4 2.06245 0.00002 0.00006 0.00000 0.00006 2.06252 R5 2.95621 0.00031 -0.00135 0.00149 0.00014 2.95634 R6 2.94616 0.00001 -0.00002 0.00057 0.00055 2.94671 R7 2.10423 -0.00012 -0.00078 -0.00023 -0.00101 2.10321 R8 2.91010 0.00001 -0.00104 0.00084 -0.00020 2.90990 R9 2.90943 -0.00001 -0.00056 0.00045 -0.00012 2.90931 R10 2.91194 -0.00002 -0.00059 0.00048 -0.00011 2.91183 R11 2.06637 0.00001 0.00017 -0.00013 0.00004 2.06642 R12 2.06597 -0.00002 0.00007 -0.00009 -0.00002 2.06595 R13 2.06512 -0.00002 0.00033 -0.00032 0.00001 2.06513 R14 2.06601 0.00001 0.00011 -0.00008 0.00003 2.06604 R15 2.06794 0.00001 0.00006 -0.00004 0.00002 2.06797 R16 2.06160 -0.00001 0.00028 -0.00014 0.00014 2.06174 R17 2.06612 0.00000 0.00012 -0.00010 0.00002 2.06614 R18 2.06238 0.00004 0.00009 -0.00002 0.00007 2.06245 R19 2.06771 -0.00001 0.00012 -0.00009 0.00003 2.06775 R20 2.25286 -0.00012 0.00138 -0.00132 0.00006 2.25292 R21 2.25813 -0.00013 0.00137 -0.00135 0.00001 2.25814 A1 1.96292 -0.00008 0.00016 -0.00075 -0.00059 1.96233 A2 1.94579 0.00004 0.00063 -0.00008 0.00055 1.94634 A3 1.92617 0.00009 -0.00063 0.00082 0.00019 1.92636 A4 1.87616 0.00000 -0.00010 0.00009 -0.00001 1.87615 A5 1.87899 -0.00001 -0.00009 -0.00002 -0.00011 1.87888 A6 1.86989 -0.00005 0.00001 -0.00004 -0.00003 1.86985 A7 2.00659 0.00003 -0.00087 0.00067 -0.00024 2.00636 A8 1.96018 -0.00008 -0.00130 -0.00142 -0.00275 1.95743 A9 1.84124 -0.00001 0.00011 -0.00046 -0.00035 1.84089 A10 2.04817 0.00002 -0.00019 -0.00055 -0.00077 2.04741 A11 1.85172 -0.00002 -0.00054 0.00062 0.00009 1.85182 A12 1.71328 0.00007 0.00380 0.00149 0.00531 1.71858 A13 1.92479 0.00003 -0.00018 0.00083 0.00065 1.92544 A14 1.91343 0.00001 -0.00067 -0.00016 -0.00083 1.91260 A15 1.94106 -0.00006 0.00045 -0.00088 -0.00042 1.94063 A16 1.90284 -0.00001 0.00039 -0.00013 0.00026 1.90310 A17 1.90092 -0.00001 -0.00025 0.00028 0.00003 1.90095 A18 1.87989 0.00003 0.00027 0.00005 0.00032 1.88020 A19 1.93233 0.00002 0.00047 -0.00039 0.00008 1.93240 A20 1.94137 0.00003 0.00042 -0.00001 0.00041 1.94177 A21 1.94924 -0.00001 -0.00015 0.00012 -0.00003 1.94920 A22 1.87774 -0.00002 -0.00047 0.00024 -0.00023 1.87751 A23 1.87393 -0.00002 -0.00005 -0.00011 -0.00017 1.87376 A24 1.88624 -0.00001 -0.00027 0.00018 -0.00008 1.88615 A25 1.92838 0.00005 0.00022 0.00016 0.00039 1.92876 A26 1.93737 0.00000 0.00038 -0.00029 0.00009 1.93745 A27 1.95460 -0.00001 0.00006 -0.00023 -0.00017 1.95443 A28 1.87758 -0.00002 -0.00032 0.00024 -0.00008 1.87750 A29 1.87931 -0.00003 -0.00011 -0.00003 -0.00014 1.87917 A30 1.88373 -0.00000 -0.00027 0.00017 -0.00010 1.88363 A31 1.92470 0.00000 0.00035 -0.00022 0.00013 1.92483 A32 1.95877 -0.00003 0.00028 -0.00030 -0.00002 1.95875 A33 1.94143 0.00006 0.00019 -0.00000 0.00019 1.94162 A34 1.87320 0.00001 -0.00044 0.00034 -0.00010 1.87310 A35 1.87823 -0.00003 -0.00029 0.00017 -0.00012 1.87811 A36 1.88427 -0.00002 -0.00015 0.00005 -0.00010 1.88417 A37 2.15762 0.00008 0.00077 0.00021 0.00088 2.15850 A38 2.07094 0.00015 -0.00029 0.00036 -0.00003 2.07091 A39 2.05291 -0.00023 -0.00001 -0.00057 -0.00067 2.05224 D1 -1.02379 0.00001 0.00284 -0.00063 0.00221 -1.02158 D2 2.85716 0.00003 0.00570 0.00110 0.00680 2.86395 D3 1.00981 -0.00001 0.00178 0.00019 0.00197 1.01178 D4 1.08499 -0.00001 0.00327 -0.00109 0.00218 1.08717 D5 -1.31725 0.00001 0.00613 0.00064 0.00676 -1.31048 D6 3.11859 -0.00003 0.00221 -0.00027 0.00193 3.12053 D7 -3.12235 0.00000 0.00328 -0.00067 0.00262 -3.11974 D8 0.75859 0.00003 0.00614 0.00106 0.00720 0.76579 D9 -1.08875 -0.00001 0.00222 0.00015 0.00237 -1.08638 D10 -1.28403 0.00003 0.00445 0.00003 0.00448 -1.27956 D11 2.90384 0.00001 0.00450 -0.00023 0.00427 2.90811 D12 0.82680 0.00000 0.00432 0.00036 0.00467 0.83147 D13 1.07959 -0.00004 0.00093 -0.00213 -0.00120 1.07839 D14 -1.01572 -0.00006 0.00098 -0.00239 -0.00141 -1.01713 D15 -3.09276 -0.00007 0.00079 -0.00181 -0.00101 -3.09377 D16 2.97154 0.00004 0.00516 -0.00018 0.00498 2.97652 D17 0.87623 0.00003 0.00521 -0.00044 0.00478 0.88100 D18 -1.20082 0.00002 0.00503 0.00015 0.00517 -1.19564 D19 2.60695 -0.00002 -0.01450 -0.00041 -0.01491 2.59203 D20 -0.59917 0.00001 -0.01111 -0.00037 -0.01147 -0.61065 D21 0.22369 -0.00000 -0.01123 0.00082 -0.01043 0.21327 D22 -2.98243 0.00003 -0.00784 0.00086 -0.00698 -2.98941 D23 -1.74724 -0.00003 -0.01292 -0.00064 -0.01355 -1.76079 D24 1.32983 0.00000 -0.00952 -0.00060 -0.01011 1.31972 D25 3.13121 -0.00004 0.00156 -0.00057 0.00099 3.13220 D26 -1.06510 -0.00003 0.00156 -0.00054 0.00102 -1.06408 D27 1.04396 -0.00002 0.00141 -0.00024 0.00117 1.04513 D28 -1.05029 -0.00001 0.00087 -0.00034 0.00053 -1.04976 D29 1.03658 -0.00000 0.00087 -0.00031 0.00056 1.03714 D30 -3.13754 0.00000 0.00072 -0.00001 0.00072 -3.13683 D31 0.99657 0.00002 0.00127 -0.00019 0.00108 0.99765 D32 3.08345 0.00003 0.00127 -0.00016 0.00111 3.08456 D33 -1.09068 0.00003 0.00112 0.00014 0.00126 -1.08942 D34 3.13759 0.00002 0.00029 -0.00019 0.00010 3.13769 D35 -1.06411 0.00003 0.00028 0.00003 0.00031 -1.06380 D36 1.04265 0.00002 0.00024 -0.00011 0.00012 1.04278 D37 1.02893 -0.00002 0.00067 -0.00102 -0.00035 1.02858 D38 3.11042 -0.00001 0.00067 -0.00080 -0.00014 3.11028 D39 -1.06600 -0.00001 0.00062 -0.00095 -0.00032 -1.06633 D40 -1.03122 -0.00003 0.00061 -0.00132 -0.00071 -1.03193 D41 1.05026 -0.00002 0.00060 -0.00110 -0.00050 1.04977 D42 -3.12615 -0.00002 0.00056 -0.00124 -0.00068 -3.12684 D43 3.03509 0.00001 -0.00069 -0.00007 -0.00077 3.03433 D44 -1.16064 0.00001 -0.00083 0.00001 -0.00082 -1.16145 D45 0.95257 0.00000 -0.00068 -0.00014 -0.00082 0.95175 D46 -1.12331 0.00001 -0.00080 0.00059 -0.00021 -1.12352 D47 0.96415 0.00001 -0.00093 0.00067 -0.00026 0.96389 D48 3.07736 -0.00000 -0.00078 0.00052 -0.00027 3.07709 D49 0.93808 0.00001 -0.00032 0.00061 0.00030 0.93837 D50 3.02553 0.00001 -0.00045 0.00070 0.00025 3.02578 D51 -1.14444 0.00001 -0.00031 0.00055 0.00024 -1.14420 Item Value Threshold Converged? Maximum Force 0.000314 0.000450 YES RMS Force 0.000053 0.000300 YES Maximum Displacement 0.014736 0.001800 NO RMS Displacement 0.003696 0.001200 NO Predicted change in Energy=-1.264991D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.094427 0.077956 -0.030741 2 6 0 0.042850 -0.141117 1.494022 3 6 0 1.503322 -0.042906 2.046125 4 6 0 2.312748 -1.288889 1.641766 5 1 0 3.337917 -1.222596 2.016435 6 1 0 1.869472 -2.199951 2.052471 7 1 0 2.368920 -1.398975 0.555955 8 6 0 1.468757 0.056879 3.582042 9 1 0 2.483144 0.122336 3.984583 10 1 0 0.926803 0.951041 3.904991 11 1 0 0.987319 -0.810126 4.036858 12 6 0 2.218050 1.212639 1.510345 13 1 0 3.195006 1.325557 1.988080 14 1 0 2.386805 1.163615 0.433184 15 1 0 1.640279 2.117812 1.720403 16 5 0 -0.834584 -1.327132 1.998992 17 1 0 -0.537710 -2.023798 2.919778 18 1 0 -1.893204 -1.518776 1.478879 19 1 0 -0.522335 0.693446 1.966013 20 1 0 0.282729 1.051438 -0.347049 21 1 0 0.448368 -0.684089 -0.595681 22 1 0 -1.141947 0.015441 -0.330786 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.546525 0.000000 3 C 2.623124 1.564430 0.000000 4 C 3.234198 2.547871 1.539854 0.000000 5 H 4.202779 3.507133 2.181351 1.093500 0.000000 6 H 3.658624 2.808419 2.187910 1.093255 1.764328 7 H 2.931487 2.805847 2.192895 1.092822 1.761552 8 C 3.936520 2.536186 1.539543 2.507604 2.753532 9 H 4.771652 3.496761 2.178297 2.740325 2.532408 10 H 4.158746 2.790511 2.185334 3.472796 3.755637 11 H 4.301654 2.793853 2.194973 2.778928 3.126908 12 C 3.001666 2.562112 1.540873 2.506766 2.727746 13 H 4.056170 3.511597 2.176662 2.780942 2.552315 14 H 2.747798 2.884757 2.199503 2.735129 3.017499 15 H 3.199488 2.775930 2.189419 3.473328 3.758715 16 B 2.577192 1.559333 2.667819 3.167771 4.173847 17 H 3.649580 2.431938 2.975401 3.209130 4.059364 18 H 2.839737 2.376232 3.746511 4.215378 5.267002 19 H 2.132830 1.112971 2.156830 3.474548 4.309908 20 H 1.090855 2.206642 2.900813 3.681507 4.482350 21 H 1.092930 2.196843 2.916021 2.974536 3.932256 22 H 1.091437 2.181325 3.556762 4.186545 5.206858 6 7 8 9 10 6 H 0.000000 7 H 1.769342 0.000000 8 C 2.755620 3.476637 0.000000 9 H 3.082640 3.752722 1.093300 0.000000 10 H 3.774812 4.338008 1.094320 1.765016 0.000000 11 H 2.578295 3.791075 1.091026 1.763437 1.767133 12 C 3.472921 2.784627 2.487800 2.716779 2.733145 13 H 3.767014 3.186922 2.670243 2.437317 2.993252 14 H 3.768727 2.565592 3.461644 3.702158 3.772298 15 H 4.336575 3.775533 2.782547 3.133506 2.577368 16 B 2.841935 3.514250 3.118800 4.129267 3.453315 17 H 2.564718 3.798231 2.965420 3.855549 3.459062 18 H 3.866618 4.362550 4.267172 5.303227 4.465249 19 H 3.754992 3.837427 2.642199 3.665200 2.434335 20 H 4.341311 3.342474 4.222981 4.946523 4.301715 21 H 3.366019 2.350712 4.363897 5.076362 4.812338 22 H 4.433568 3.887553 4.704011 5.636942 4.805921 11 12 13 14 15 11 H 0.000000 12 C 3.462593 0.000000 13 H 3.692224 1.093355 0.000000 14 H 4.340586 1.091401 1.759862 0.000000 15 H 3.790138 1.094204 1.765360 1.767689 0.000000 16 B 2.782000 4.000973 4.824363 4.362674 4.250906 17 H 2.246459 4.478308 5.100922 4.989543 4.830639 18 H 3.916995 4.935993 5.851444 5.158214 5.076279 19 H 2.971225 2.826111 3.770766 3.321704 2.601162 20 H 4.814614 2.687260 3.742903 2.246883 2.693409 21 H 4.665487 3.341361 4.272999 2.868817 3.825644 22 H 4.928656 4.014054 5.089470 3.788673 4.045754 16 17 18 19 20 16 B 0.000000 17 H 1.192193 0.000000 18 H 1.194956 2.041715 0.000000 19 H 2.044828 2.879812 2.647736 0.000000 20 H 3.522768 4.560960 3.830757 2.475186 0.000000 21 H 2.965097 3.889167 3.237817 3.066292 1.761053 22 H 2.706444 3.884555 2.488593 2.473641 1.761606 21 22 21 H 0.000000 22 H 1.757445 0.000000 Stoichiometry C6H15B Framework group C1[X(C6H15B)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.796761 -1.082007 0.001657 2 6 0 -0.913629 0.132137 -0.369387 3 6 0 0.599929 -0.015873 -0.002405 4 6 0 0.796443 0.114740 1.519263 5 1 0 1.851460 0.002758 1.784103 6 1 0 0.467970 1.093561 1.878737 7 1 0 0.240119 -0.651091 2.065402 8 6 0 1.412410 1.083866 -0.709965 9 1 0 2.473302 0.996851 -0.460485 10 1 0 1.320836 1.001139 -1.797305 11 1 0 1.085088 2.083579 -0.420531 12 6 0 1.153978 -1.378074 -0.462543 13 1 0 2.233918 -1.423224 -0.297870 14 1 0 0.707021 -2.211113 0.082829 15 1 0 0.974912 -1.538878 -1.529951 16 5 0 -1.603635 1.487786 -0.026423 17 1 0 -1.008742 2.469290 0.296186 18 1 0 -2.789153 1.574428 -0.148738 19 1 0 -0.956675 0.202515 -1.479296 20 1 0 -1.459506 -2.003298 -0.475257 21 1 0 -1.807104 -1.255326 1.080707 22 1 0 -2.829487 -0.908856 -0.306126 --------------------------------------------------------------------- Rotational constants (GHZ): 3.0274242 2.1915450 1.8071167 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 293 symmetry adapted cartesian basis functions of A symmetry. There are 279 symmetry adapted basis functions of A symmetry. 279 basis functions, 414 primitive gaussians, 293 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 320.1707266492 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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= 279 RedAO= T EigKep= 1.26D-05 NBF= 279 NBsUse= 279 1.00D-06 EigRej= -1.00D+00 NBFU= 279 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262224/Gau-199804.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000175 0.000278 -0.000221 Ang= -0.05 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) = -262.585697679 A.U. after 8 cycles NFock= 8 Conv=0.49D-08 -V/T= 2.0053 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 -0.000049166 -0.000061318 0.000021797 2 6 -0.000243920 0.000099355 -0.000015403 3 6 0.000234765 -0.000054295 0.000147183 4 6 0.000009344 -0.000032843 -0.000008331 5 1 0.000004455 0.000004954 -0.000011580 6 1 0.000014537 0.000019067 -0.000004038 7 1 0.000006799 0.000009954 0.000020240 8 6 0.000011515 0.000006885 -0.000017140 9 1 -0.000005831 -0.000012815 0.000024527 10 1 0.000003878 0.000007062 -0.000002375 11 1 0.000013495 0.000013737 -0.000010139 12 6 -0.000018062 0.000011038 0.000010904 13 1 0.000003869 0.000003546 0.000001135 14 1 -0.000022749 -0.000008109 -0.000018153 15 1 0.000023611 -0.000000524 -0.000004942 16 5 0.000010279 0.000042770 -0.000076077 17 1 -0.000119971 0.000010391 -0.000106711 18 1 0.000088721 -0.000078927 0.000131849 19 1 0.000043204 -0.000009906 -0.000059382 20 1 0.000011205 0.000004044 0.000016386 21 1 -0.000024761 0.000026546 0.000003124 22 1 0.000004781 -0.000000611 -0.000042876 ------------------------------------------------------------------- Cartesian Forces: Max 0.000243920 RMS 0.000059878 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000302875 RMS 0.000042858 Search for a local minimum. Step number 14 out of a maximum of 121 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 5 6 7 8 9 10 11 12 13 14 DE= -2.08D-06 DEPred=-1.26D-06 R= 1.65D+00 TightC=F SS= 1.41D+00 RLast= 3.41D-02 DXNew= 9.7555D-01 1.0236D-01 Trust test= 1.65D+00 RLast= 3.41D-02 DXMaxT set to 5.80D-01 ITU= 1 1 1 1 1 1 0 -1 1 0 1 1 1 0 Eigenvalues --- 0.00070 0.00236 0.00239 0.00244 0.00320 Eigenvalues --- 0.00651 0.01430 0.03454 0.04340 0.04716 Eigenvalues --- 0.05089 0.05267 0.05331 0.05348 0.05406 Eigenvalues --- 0.05459 0.05482 0.05500 0.05517 0.05773 Eigenvalues --- 0.06411 0.12383 0.14262 0.14705 0.15807 Eigenvalues --- 0.15922 0.15993 0.16000 0.16001 0.16003 Eigenvalues --- 0.16018 0.16038 0.16053 0.16090 0.16209 Eigenvalues --- 0.16356 0.16531 0.19785 0.22843 0.26495 Eigenvalues --- 0.27449 0.28485 0.28575 0.30118 0.30726 Eigenvalues --- 0.31660 0.33554 0.34042 0.34764 0.34806 Eigenvalues --- 0.34811 0.34813 0.34813 0.34813 0.34817 Eigenvalues --- 0.34827 0.34851 0.34951 0.35491 0.38319 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 14 13 12 11 10 9 8 7 6 5 RFO step: Lambda=-1.62488859D-06. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. RFO-DIIS uses 8 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 2.07413 -1.07147 -0.16123 0.20675 -0.10039 RFO-DIIS coefs: 0.03792 0.00138 0.01292 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00306653 RMS(Int)= 0.00001209 Iteration 2 RMS(Cart)= 0.00001169 RMS(Int)= 0.00000473 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000473 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92251 0.00000 0.00026 0.00012 0.00038 2.92289 R2 2.06142 0.00000 0.00001 0.00002 0.00003 2.06145 R3 2.06534 -0.00003 -0.00000 -0.00007 -0.00008 2.06526 R4 2.06252 0.00001 0.00006 -0.00003 0.00003 2.06255 R5 2.95634 0.00030 0.00054 0.00048 0.00102 2.95736 R6 2.94671 0.00002 0.00034 0.00009 0.00042 2.94714 R7 2.10321 -0.00006 -0.00081 -0.00001 -0.00082 2.10239 R8 2.90990 0.00002 -0.00014 -0.00001 -0.00016 2.90974 R9 2.90931 -0.00000 -0.00014 -0.00005 -0.00018 2.90913 R10 2.91183 0.00000 -0.00009 0.00000 -0.00008 2.91174 R11 2.06642 0.00000 0.00005 -0.00003 0.00002 2.06644 R12 2.06595 -0.00002 -0.00002 -0.00009 -0.00011 2.06584 R13 2.06513 -0.00002 -0.00000 -0.00003 -0.00004 2.06510 R14 2.06604 0.00000 0.00003 -0.00001 0.00003 2.06606 R15 2.06797 0.00000 0.00002 -0.00001 0.00001 2.06798 R16 2.06174 -0.00002 0.00010 -0.00004 0.00006 2.06180 R17 2.06614 0.00000 0.00002 0.00002 0.00004 2.06618 R18 2.06245 0.00001 0.00008 -0.00003 0.00005 2.06250 R19 2.06775 -0.00001 0.00003 -0.00005 -0.00002 2.06772 R20 2.25292 -0.00012 -0.00001 -0.00027 -0.00028 2.25264 R21 2.25814 -0.00012 -0.00004 -0.00034 -0.00037 2.25777 A1 1.96233 -0.00004 -0.00058 0.00002 -0.00055 1.96178 A2 1.94634 0.00002 0.00056 -0.00019 0.00038 1.94671 A3 1.92636 0.00006 0.00035 0.00008 0.00043 1.92679 A4 1.87615 0.00000 -0.00010 0.00001 -0.00008 1.87607 A5 1.87888 -0.00001 -0.00012 0.00004 -0.00008 1.87880 A6 1.86985 -0.00003 -0.00014 0.00003 -0.00011 1.86975 A7 2.00636 0.00003 -0.00018 0.00011 -0.00007 2.00628 A8 1.95743 -0.00006 -0.00208 -0.00010 -0.00218 1.95525 A9 1.84089 -0.00002 -0.00021 -0.00030 -0.00051 1.84038 A10 2.04741 0.00002 -0.00056 0.00009 -0.00047 2.04694 A11 1.85182 -0.00001 0.00002 0.00005 0.00007 1.85188 A12 1.71858 0.00003 0.00396 0.00011 0.00407 1.72265 A13 1.92544 0.00003 0.00047 0.00023 0.00070 1.92613 A14 1.91260 0.00001 -0.00061 -0.00001 -0.00062 1.91198 A15 1.94063 -0.00003 -0.00048 0.00002 -0.00045 1.94018 A16 1.90310 -0.00001 0.00028 0.00002 0.00029 1.90339 A17 1.90095 -0.00001 -0.00001 -0.00016 -0.00016 1.90079 A18 1.88020 0.00001 0.00036 -0.00011 0.00025 1.88046 A19 1.93240 -0.00000 0.00012 -0.00027 -0.00015 1.93225 A20 1.94177 0.00001 0.00040 -0.00012 0.00028 1.94206 A21 1.94920 -0.00001 -0.00003 -0.00001 -0.00005 1.94916 A22 1.87751 0.00000 -0.00023 0.00021 -0.00002 1.87749 A23 1.87376 -0.00001 -0.00023 0.00007 -0.00017 1.87360 A24 1.88615 0.00001 -0.00007 0.00016 0.00010 1.88625 A25 1.92876 0.00004 0.00042 0.00000 0.00042 1.92919 A26 1.93745 -0.00001 0.00009 -0.00010 -0.00001 1.93744 A27 1.95443 -0.00001 -0.00012 -0.00013 -0.00025 1.95418 A28 1.87750 -0.00001 -0.00011 0.00010 -0.00000 1.87750 A29 1.87917 -0.00002 -0.00019 0.00000 -0.00018 1.87899 A30 1.88363 0.00001 -0.00012 0.00014 0.00002 1.88365 A31 1.92483 0.00001 0.00011 0.00008 0.00019 1.92502 A32 1.95875 -0.00003 -0.00005 -0.00017 -0.00022 1.95854 A33 1.94162 0.00003 0.00030 -0.00016 0.00014 1.94176 A34 1.87310 0.00001 -0.00007 0.00012 0.00005 1.87315 A35 1.87811 -0.00001 -0.00016 0.00007 -0.00009 1.87802 A36 1.88417 -0.00000 -0.00015 0.00008 -0.00007 1.88410 A37 2.15850 0.00007 0.00064 0.00040 0.00107 2.15957 A38 2.07091 0.00011 0.00047 0.00013 0.00063 2.07154 A39 2.05224 -0.00018 -0.00108 -0.00052 -0.00157 2.05066 D1 -1.02158 0.00001 0.00138 0.00006 0.00144 -1.02014 D2 2.86395 0.00001 0.00478 -0.00008 0.00470 2.86865 D3 1.01178 0.00000 0.00117 -0.00002 0.00115 1.01293 D4 1.08717 -0.00000 0.00126 -0.00004 0.00122 1.08839 D5 -1.31048 -0.00001 0.00466 -0.00019 0.00447 -1.30601 D6 3.12053 -0.00001 0.00104 -0.00012 0.00092 3.12145 D7 -3.11974 0.00000 0.00167 -0.00006 0.00161 -3.11813 D8 0.76579 0.00000 0.00507 -0.00021 0.00487 0.77066 D9 -1.08638 -0.00000 0.00146 -0.00014 0.00132 -1.08506 D10 -1.27956 0.00002 0.00320 0.00037 0.00358 -1.27598 D11 2.90811 0.00000 0.00295 0.00022 0.00317 2.91129 D12 0.83147 -0.00000 0.00320 0.00034 0.00354 0.83501 D13 1.07839 -0.00002 -0.00104 0.00045 -0.00060 1.07779 D14 -1.01713 -0.00003 -0.00129 0.00029 -0.00100 -1.01813 D15 -3.09377 -0.00003 -0.00105 0.00042 -0.00064 -3.09441 D16 2.97652 0.00002 0.00355 0.00065 0.00420 2.98072 D17 0.88100 0.00001 0.00330 0.00050 0.00380 0.88480 D18 -1.19564 0.00001 0.00354 0.00062 0.00416 -1.19148 D19 2.59203 0.00000 -0.01260 0.00016 -0.01244 2.57959 D20 -0.61065 0.00001 -0.01030 0.00036 -0.00994 -0.62058 D21 0.21327 -0.00000 -0.00926 0.00001 -0.00925 0.20402 D22 -2.98941 0.00001 -0.00696 0.00020 -0.00675 -2.99616 D23 -1.76079 -0.00002 -0.01155 -0.00015 -0.01170 -1.77249 D24 1.31972 -0.00001 -0.00925 0.00005 -0.00920 1.31052 D25 3.13220 -0.00002 0.00016 -0.00032 -0.00015 3.13205 D26 -1.06408 -0.00002 0.00022 -0.00032 -0.00010 -1.06418 D27 1.04513 -0.00001 0.00040 -0.00021 0.00019 1.04532 D28 -1.04976 -0.00000 -0.00012 -0.00018 -0.00030 -1.05006 D29 1.03714 0.00000 -0.00006 -0.00018 -0.00025 1.03690 D30 -3.13683 0.00001 0.00011 -0.00007 0.00004 -3.13679 D31 0.99765 0.00000 0.00046 -0.00039 0.00007 0.99773 D32 3.08456 0.00001 0.00052 -0.00039 0.00013 3.08469 D33 -1.08942 0.00002 0.00069 -0.00028 0.00042 -1.08900 D34 3.13769 0.00001 -0.00092 0.00007 -0.00084 3.13684 D35 -1.06380 0.00002 -0.00071 0.00014 -0.00058 -1.06438 D36 1.04278 0.00002 -0.00089 0.00016 -0.00073 1.04205 D37 1.02858 -0.00002 -0.00129 -0.00021 -0.00150 1.02709 D38 3.11028 -0.00001 -0.00109 -0.00014 -0.00123 3.10905 D39 -1.06633 -0.00002 -0.00126 -0.00012 -0.00138 -1.06771 D40 -1.03193 -0.00001 -0.00163 0.00003 -0.00160 -1.03353 D41 1.04977 -0.00000 -0.00143 0.00010 -0.00134 1.04843 D42 -3.12684 -0.00001 -0.00161 0.00012 -0.00149 -3.12833 D43 3.03433 0.00000 0.00016 0.00009 0.00026 3.03458 D44 -1.16145 0.00001 0.00011 0.00019 0.00030 -1.16115 D45 0.95175 -0.00000 0.00010 0.00005 0.00015 0.95191 D46 -1.12352 0.00001 0.00044 0.00029 0.00073 -1.12279 D47 0.96389 0.00001 0.00039 0.00038 0.00077 0.96466 D48 3.07709 0.00001 0.00038 0.00025 0.00062 3.07772 D49 0.93837 0.00000 0.00097 0.00016 0.00113 0.93950 D50 3.02578 0.00001 0.00092 0.00025 0.00117 3.02695 D51 -1.14420 -0.00000 0.00090 0.00012 0.00102 -1.14317 Item Value Threshold Converged? Maximum Force 0.000303 0.000450 YES RMS Force 0.000043 0.000300 YES Maximum Displacement 0.013444 0.001800 NO RMS Displacement 0.003067 0.001200 NO Predicted change in Energy=-7.998339D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.094616 0.075772 -0.030865 2 6 0 0.042297 -0.139601 1.494662 3 6 0 1.503474 -0.042397 2.046604 4 6 0 2.313056 -1.287974 1.641629 5 1 0 3.338222 -1.221508 2.016307 6 1 0 1.870205 -2.199432 2.051761 7 1 0 2.369412 -1.397324 0.555772 8 6 0 1.468420 0.056815 3.582450 9 1 0 2.482572 0.120738 3.985865 10 1 0 0.927327 0.951460 3.905532 11 1 0 0.985647 -0.809892 4.036493 12 6 0 2.218019 1.213337 1.511150 13 1 0 3.195397 1.325933 1.988144 14 1 0 2.385835 1.164807 0.433792 15 1 0 1.640629 2.118538 1.722074 16 5 0 -0.834814 -1.326474 1.998871 17 1 0 -0.534059 -2.030394 2.912664 18 1 0 -1.896727 -1.513941 1.484436 19 1 0 -0.521115 0.697199 1.963784 20 1 0 0.285672 1.047348 -0.349332 21 1 0 0.445726 -0.689170 -0.594158 22 1 0 -1.142298 0.015967 -0.330967 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.546727 0.000000 3 C 2.623688 1.564968 0.000000 4 C 3.233254 2.548864 1.539770 0.000000 5 H 4.202170 3.507956 2.181175 1.093511 0.000000 6 H 3.657104 2.809717 2.187994 1.093197 1.764275 7 H 2.930118 2.806927 2.192773 1.092803 1.761438 8 C 3.936939 2.535994 1.539446 2.507719 2.753739 9 H 4.772635 3.496971 2.178527 2.740191 2.532375 10 H 4.160099 2.790338 2.185248 3.472833 3.755447 11 H 4.300555 2.792866 2.194732 2.779559 3.128129 12 C 3.003356 2.562123 1.540829 2.506515 2.727363 13 H 4.057523 3.511888 2.176775 2.780488 2.551598 14 H 2.748553 2.884284 2.199333 2.735014 3.017597 15 H 3.202619 2.775891 2.189468 3.473177 3.758231 16 B 2.575658 1.559557 2.668093 3.168311 4.174392 17 H 3.646013 2.432697 2.975522 3.205118 4.056145 18 H 2.840938 2.376706 3.747378 4.218773 5.270019 19 H 2.132299 1.112539 2.157040 3.475230 4.310299 20 H 1.090871 2.206443 2.900189 3.678036 4.479064 21 H 1.092889 2.197260 2.917323 2.973926 3.932486 22 H 1.091455 2.181831 3.557578 4.186989 5.207312 6 7 8 9 10 6 H 0.000000 7 H 1.769341 0.000000 8 C 2.755919 3.476648 0.000000 9 H 3.082034 3.752713 1.093313 0.000000 10 H 3.775395 4.337890 1.094328 1.765033 0.000000 11 H 2.579229 3.791476 1.091057 1.763355 1.767177 12 C 3.472783 2.784101 2.487916 2.718083 2.732678 13 H 3.766747 3.185918 2.671128 2.439571 2.993451 14 H 3.768527 2.565085 3.461697 3.703601 3.771703 15 H 4.336618 3.775270 2.782330 3.134457 2.576501 16 B 2.842882 3.514913 3.118669 4.128876 3.453908 17 H 2.559338 3.792869 2.969002 3.857355 3.465962 18 H 3.870599 4.367603 4.265343 5.301658 4.462644 19 H 3.757209 3.837273 2.643562 3.666504 2.435779 20 H 4.337922 3.337305 4.223619 4.947617 4.304043 21 H 3.363171 2.350402 4.364224 5.077529 4.813608 22 H 4.434023 3.887904 4.704503 5.637881 4.806914 11 12 13 14 15 11 H 0.000000 12 C 3.462593 0.000000 13 H 3.693302 1.093376 0.000000 14 H 4.340440 1.091430 1.759933 0.000000 15 H 3.789622 1.094192 1.765310 1.767655 0.000000 16 B 2.780798 4.001037 4.824726 4.362171 4.251181 17 H 2.249916 4.478835 5.101815 4.987975 4.833261 18 H 3.913663 4.936587 5.852208 5.159446 5.075851 19 H 2.972840 2.823850 3.769398 3.318116 2.598416 20 H 4.814018 2.687548 3.742714 2.244497 2.697051 21 H 4.663584 3.345576 4.276637 2.873662 3.830920 22 H 4.927971 4.014825 5.090176 3.788458 4.047279 16 17 18 19 20 16 B 0.000000 17 H 1.192046 0.000000 18 H 1.194758 2.040447 0.000000 19 H 2.048143 2.887959 2.647872 0.000000 20 H 3.522013 4.559065 3.832202 2.474675 0.000000 21 H 2.961375 3.880291 3.238501 3.065921 1.760980 22 H 2.706444 3.883129 2.491078 2.473020 1.761585 21 22 21 H 0.000000 22 H 1.757358 0.000000 Stoichiometry C6H15B Framework group C1[X(C6H15B)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.796938 -1.081772 0.002474 2 6 0 -0.913447 0.131593 -0.371097 3 6 0 0.600354 -0.015608 -0.002501 4 6 0 0.796179 0.113614 1.519290 5 1 0 1.851204 0.001952 1.784281 6 1 0 0.467048 1.091741 1.879871 7 1 0 0.240344 -0.653288 2.064384 8 6 0 1.411948 1.085337 -0.708992 9 1 0 2.472766 1.000352 -0.458436 10 1 0 1.321652 1.002623 -1.796447 11 1 0 1.082569 2.084452 -0.419712 12 6 0 1.155317 -1.377100 -0.463489 13 1 0 2.235111 -1.422291 -0.297737 14 1 0 0.707831 -2.210742 0.080586 15 1 0 0.977466 -1.536974 -1.531227 16 5 0 -1.604578 1.486529 -0.026563 17 1 0 -1.012315 2.465764 0.307052 18 1 0 -2.788924 1.575610 -0.156314 19 1 0 -0.955787 0.198467 -1.480817 20 1 0 -1.458020 -2.004258 -0.470975 21 1 0 -1.809268 -1.251901 1.081969 22 1 0 -2.829264 -0.910532 -0.307773 --------------------------------------------------------------------- Rotational constants (GHZ): 3.0281151 2.1906841 1.8070577 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 293 symmetry adapted cartesian basis functions of A symmetry. There are 279 symmetry adapted basis functions of A symmetry. 279 basis functions, 414 primitive gaussians, 293 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 320.1574429539 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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= 279 RedAO= T EigKep= 1.26D-05 NBF= 279 NBsUse= 279 1.00D-06 EigRej= -1.00D+00 NBFU= 279 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262224/Gau-199804.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000236 0.000111 -0.000242 Ang= -0.04 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -262.585698647 A.U. after 8 cycles NFock= 8 Conv=0.40D-08 -V/T= 2.0053 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 -0.000009927 0.000000004 -0.000018718 2 6 -0.000046143 -0.000003266 -0.000006161 3 6 0.000041557 -0.000004668 0.000021468 4 6 0.000008896 -0.000030544 -0.000005339 5 1 -0.000004289 0.000004516 -0.000001676 6 1 -0.000001712 0.000002017 -0.000001747 7 1 0.000001017 0.000002075 0.000008957 8 6 -0.000004877 -0.000002802 0.000011039 9 1 -0.000000641 -0.000003676 0.000001778 10 1 0.000003096 -0.000000638 -0.000003146 11 1 0.000003684 0.000003251 -0.000002071 12 6 0.000003671 0.000020826 -0.000009679 13 1 -0.000003150 -0.000003962 -0.000000828 14 1 -0.000001865 -0.000001136 0.000002433 15 1 0.000004543 0.000000838 0.000000148 16 5 0.000024550 0.000025399 -0.000008019 17 1 -0.000030549 -0.000000732 -0.000015563 18 1 0.000016417 -0.000012180 0.000021951 19 1 0.000001490 0.000002182 0.000001107 20 1 -0.000002593 -0.000004052 0.000004434 21 1 -0.000005490 0.000005635 0.000003359 22 1 0.000002315 0.000000914 -0.000003726 ------------------------------------------------------------------- Cartesian Forces: Max 0.000046143 RMS 0.000012531 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000052180 RMS 0.000008582 Search for a local minimum. Step number 15 out of a maximum of 121 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 5 6 7 8 9 10 11 12 13 14 15 DE= -9.68D-07 DEPred=-8.00D-07 R= 1.21D+00 Trust test= 1.21D+00 RLast= 2.86D-02 DXMaxT set to 5.80D-01 ITU= 0 1 1 1 1 1 1 0 -1 1 0 1 1 1 0 Eigenvalues --- 0.00065 0.00237 0.00238 0.00245 0.00320 Eigenvalues --- 0.00648 0.01407 0.03457 0.04353 0.04738 Eigenvalues --- 0.05052 0.05264 0.05330 0.05342 0.05385 Eigenvalues --- 0.05458 0.05475 0.05499 0.05510 0.05726 Eigenvalues --- 0.06408 0.11698 0.14054 0.14654 0.15654 Eigenvalues --- 0.15802 0.15961 0.16000 0.16001 0.16003 Eigenvalues --- 0.16016 0.16033 0.16048 0.16085 0.16119 Eigenvalues --- 0.16309 0.16547 0.19800 0.22847 0.26557 Eigenvalues --- 0.27466 0.28510 0.28581 0.29464 0.30317 Eigenvalues --- 0.31659 0.32582 0.33857 0.34754 0.34797 Eigenvalues --- 0.34811 0.34813 0.34813 0.34814 0.34818 Eigenvalues --- 0.34826 0.34856 0.34926 0.35360 0.36462 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 15 14 13 12 11 10 9 8 7 6 RFO step: Lambda=-5.38541706D-08. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. RFO-DIIS uses 8 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.01438 0.06878 -0.06821 -0.09522 0.05578 RFO-DIIS coefs: 0.02990 -0.01484 0.00943 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00027103 RMS(Int)= 0.00000051 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000051 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92289 0.00002 0.00001 0.00001 0.00002 2.92291 R2 2.06145 -0.00001 -0.00000 -0.00001 -0.00001 2.06144 R3 2.06526 -0.00001 -0.00002 0.00000 -0.00002 2.06524 R4 2.06255 -0.00000 -0.00000 0.00000 -0.00000 2.06255 R5 2.95736 0.00005 0.00021 0.00005 0.00025 2.95762 R6 2.94714 -0.00001 0.00000 -0.00007 -0.00007 2.94707 R7 2.10239 0.00000 0.00000 -0.00001 -0.00001 2.10238 R8 2.90974 0.00002 0.00002 0.00004 0.00006 2.90980 R9 2.90913 0.00001 -0.00001 0.00002 0.00001 2.90914 R10 2.91174 0.00002 0.00003 0.00002 0.00005 2.91179 R11 2.06644 -0.00000 -0.00001 -0.00000 -0.00001 2.06643 R12 2.06584 -0.00000 -0.00000 -0.00001 -0.00001 2.06583 R13 2.06510 -0.00001 -0.00002 -0.00000 -0.00003 2.06507 R14 2.06606 -0.00000 -0.00000 0.00000 0.00000 2.06606 R15 2.06798 -0.00000 -0.00001 -0.00000 -0.00001 2.06797 R16 2.06180 -0.00001 -0.00002 0.00000 -0.00001 2.06178 R17 2.06618 -0.00000 -0.00000 -0.00001 -0.00001 2.06617 R18 2.06250 -0.00000 -0.00001 0.00000 -0.00001 2.06250 R19 2.06772 -0.00000 -0.00001 0.00001 -0.00000 2.06772 R20 2.25264 -0.00002 -0.00010 0.00003 -0.00007 2.25257 R21 2.25777 -0.00002 -0.00010 0.00001 -0.00009 2.25768 A1 1.96178 -0.00000 -0.00001 -0.00001 -0.00002 1.96175 A2 1.94671 0.00000 0.00003 -0.00002 0.00001 1.94672 A3 1.92679 0.00001 0.00002 0.00003 0.00005 1.92684 A4 1.87607 0.00000 0.00001 -0.00000 0.00000 1.87607 A5 1.87880 -0.00000 -0.00002 0.00001 -0.00001 1.87879 A6 1.86975 -0.00000 -0.00002 0.00000 -0.00002 1.86972 A7 2.00628 0.00002 0.00006 -0.00000 0.00006 2.00634 A8 1.95525 -0.00001 -0.00003 0.00002 -0.00001 1.95525 A9 1.84038 -0.00000 0.00006 -0.00002 0.00004 1.84042 A10 2.04694 -0.00001 -0.00009 -0.00002 -0.00011 2.04683 A11 1.85188 -0.00000 -0.00002 -0.00003 -0.00005 1.85183 A12 1.72265 0.00000 0.00003 0.00006 0.00009 1.72274 A13 1.92613 0.00000 -0.00000 0.00001 0.00001 1.92614 A14 1.91198 -0.00000 0.00001 -0.00005 -0.00004 1.91194 A15 1.94018 -0.00000 -0.00002 -0.00006 -0.00007 1.94011 A16 1.90339 -0.00000 -0.00000 0.00001 0.00001 1.90340 A17 1.90079 0.00000 0.00001 0.00004 0.00005 1.90084 A18 1.88046 0.00000 -0.00000 0.00004 0.00004 1.88050 A19 1.93225 -0.00001 -0.00005 -0.00001 -0.00006 1.93219 A20 1.94206 0.00000 -0.00001 0.00003 0.00002 1.94207 A21 1.94916 0.00000 0.00001 -0.00001 -0.00000 1.94915 A22 1.87749 0.00000 0.00003 0.00001 0.00004 1.87753 A23 1.87360 0.00000 0.00001 -0.00002 -0.00001 1.87359 A24 1.88625 0.00000 0.00002 0.00000 0.00003 1.88627 A25 1.92919 0.00000 -0.00001 0.00003 0.00002 1.92920 A26 1.93744 -0.00000 -0.00002 0.00000 -0.00002 1.93743 A27 1.95418 -0.00000 -0.00000 0.00000 0.00000 1.95418 A28 1.87750 0.00000 0.00002 -0.00001 0.00001 1.87751 A29 1.87899 -0.00000 -0.00000 -0.00002 -0.00003 1.87896 A30 1.88365 0.00000 0.00002 0.00000 0.00002 1.88367 A31 1.92502 -0.00000 -0.00001 -0.00003 -0.00004 1.92498 A32 1.95854 -0.00000 -0.00002 0.00001 -0.00002 1.95852 A33 1.94176 0.00001 -0.00001 0.00004 0.00004 1.94179 A34 1.87315 0.00000 0.00002 -0.00000 0.00002 1.87317 A35 1.87802 -0.00000 0.00001 -0.00001 -0.00000 1.87802 A36 1.88410 -0.00000 0.00001 -0.00000 0.00001 1.88411 A37 2.15957 0.00003 -0.00003 0.00015 0.00013 2.15969 A38 2.07154 0.00001 0.00017 0.00003 0.00021 2.07175 A39 2.05066 -0.00004 -0.00015 -0.00019 -0.00033 2.05033 D1 -1.02014 -0.00000 -0.00021 -0.00003 -0.00024 -1.02038 D2 2.86865 0.00000 -0.00012 -0.00001 -0.00012 2.86853 D3 1.01293 0.00000 -0.00017 -0.00007 -0.00024 1.01269 D4 1.08839 -0.00000 -0.00019 -0.00006 -0.00025 1.08814 D5 -1.30601 0.00000 -0.00009 -0.00004 -0.00013 -1.30614 D6 3.12145 0.00000 -0.00015 -0.00010 -0.00025 3.12120 D7 -3.11813 -0.00000 -0.00019 -0.00005 -0.00024 -3.11837 D8 0.77066 0.00000 -0.00010 -0.00003 -0.00013 0.77053 D9 -1.08506 0.00000 -0.00015 -0.00010 -0.00025 -1.08531 D10 -1.27598 -0.00000 -0.00015 -0.00005 -0.00019 -1.27617 D11 2.91129 0.00000 -0.00015 -0.00003 -0.00018 2.91110 D12 0.83501 0.00000 -0.00015 -0.00002 -0.00017 0.83484 D13 1.07779 -0.00000 -0.00022 -0.00005 -0.00027 1.07753 D14 -1.01813 0.00000 -0.00022 -0.00004 -0.00025 -1.01838 D15 -3.09441 0.00000 -0.00022 -0.00002 -0.00024 -3.09465 D16 2.98072 -0.00000 -0.00024 -0.00000 -0.00024 2.98048 D17 0.88480 -0.00000 -0.00024 0.00001 -0.00023 0.88457 D18 -1.19148 -0.00000 -0.00024 0.00002 -0.00022 -1.19170 D19 2.57959 0.00001 0.00060 0.00003 0.00063 2.58022 D20 -0.62058 0.00001 0.00070 -0.00006 0.00063 -0.61995 D21 0.20402 -0.00000 0.00063 0.00004 0.00067 0.20469 D22 -2.99616 -0.00000 0.00073 -0.00005 0.00068 -2.99548 D23 -1.77249 0.00000 0.00067 0.00005 0.00072 -1.77177 D24 1.31052 0.00000 0.00077 -0.00005 0.00072 1.31124 D25 3.13205 -0.00000 -0.00001 0.00003 0.00002 3.13207 D26 -1.06418 -0.00000 -0.00001 0.00005 0.00004 -1.06414 D27 1.04532 0.00000 0.00002 0.00007 0.00008 1.04540 D28 -1.05006 -0.00000 0.00001 -0.00002 -0.00001 -1.05008 D29 1.03690 -0.00000 0.00000 -0.00000 0.00000 1.03690 D30 -3.13679 0.00000 0.00003 0.00001 0.00004 -3.13674 D31 0.99773 0.00000 0.00001 0.00006 0.00007 0.99780 D32 3.08469 0.00000 0.00000 0.00008 0.00009 3.08477 D33 -1.08900 0.00000 0.00003 0.00010 0.00013 -1.08887 D34 3.13684 0.00000 -0.00019 -0.00000 -0.00019 3.13665 D35 -1.06438 0.00000 -0.00018 -0.00000 -0.00018 -1.06456 D36 1.04205 0.00000 -0.00017 0.00000 -0.00017 1.04188 D37 1.02709 -0.00000 -0.00019 0.00000 -0.00018 1.02691 D38 3.10905 -0.00000 -0.00018 0.00001 -0.00017 3.10887 D39 -1.06771 0.00000 -0.00017 0.00001 -0.00016 -1.06787 D40 -1.03353 -0.00000 -0.00020 -0.00008 -0.00027 -1.03380 D41 1.04843 -0.00000 -0.00019 -0.00007 -0.00027 1.04817 D42 -3.12833 -0.00000 -0.00018 -0.00007 -0.00025 -3.12858 D43 3.03458 -0.00000 0.00033 -0.00008 0.00026 3.03484 D44 -1.16115 -0.00000 0.00034 -0.00010 0.00024 -1.16091 D45 0.95191 -0.00000 0.00033 -0.00006 0.00027 0.95217 D46 -1.12279 0.00000 0.00033 -0.00007 0.00026 -1.12253 D47 0.96466 0.00000 0.00033 -0.00009 0.00025 0.96491 D48 3.07772 0.00000 0.00032 -0.00005 0.00027 3.07799 D49 0.93950 0.00000 0.00033 -0.00001 0.00032 0.93982 D50 3.02695 0.00000 0.00033 -0.00003 0.00031 3.02726 D51 -1.14317 0.00000 0.00032 0.00001 0.00033 -1.14285 Item Value Threshold Converged? Maximum Force 0.000052 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.001422 0.001800 YES RMS Displacement 0.000271 0.001200 YES Predicted change in Energy=-2.494840D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5467 -DE/DX = 0.0 ! ! R2 R(1,20) 1.0909 -DE/DX = 0.0 ! ! R3 R(1,21) 1.0929 -DE/DX = 0.0 ! ! R4 R(1,22) 1.0915 -DE/DX = 0.0 ! ! R5 R(2,3) 1.565 -DE/DX = 0.0001 ! ! R6 R(2,16) 1.5596 -DE/DX = 0.0 ! ! R7 R(2,19) 1.1125 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5398 -DE/DX = 0.0 ! ! R9 R(3,8) 1.5394 -DE/DX = 0.0 ! ! R10 R(3,12) 1.5408 -DE/DX = 0.0 ! ! R11 R(4,5) 1.0935 -DE/DX = 0.0 ! ! R12 R(4,6) 1.0932 -DE/DX = 0.0 ! ! R13 R(4,7) 1.0928 -DE/DX = 0.0 ! ! R14 R(8,9) 1.0933 -DE/DX = 0.0 ! ! R15 R(8,10) 1.0943 -DE/DX = 0.0 ! ! R16 R(8,11) 1.0911 -DE/DX = 0.0 ! ! R17 R(12,13) 1.0934 -DE/DX = 0.0 ! ! R18 R(12,14) 1.0914 -DE/DX = 0.0 ! ! R19 R(12,15) 1.0942 -DE/DX = 0.0 ! ! R20 R(16,17) 1.192 -DE/DX = 0.0 ! ! R21 R(16,18) 1.1948 -DE/DX = 0.0 ! ! A1 A(2,1,20) 112.4015 -DE/DX = 0.0 ! ! A2 A(2,1,21) 111.5385 -DE/DX = 0.0 ! ! A3 A(2,1,22) 110.3972 -DE/DX = 0.0 ! ! A4 A(20,1,21) 107.491 -DE/DX = 0.0 ! ! A5 A(20,1,22) 107.6475 -DE/DX = 0.0 ! ! A6 A(21,1,22) 107.1287 -DE/DX = 0.0 ! ! A7 A(1,2,3) 114.9515 -DE/DX = 0.0 ! ! A8 A(1,2,16) 112.0278 -DE/DX = 0.0 ! ! A9 A(1,2,19) 105.4459 -DE/DX = 0.0 ! ! A10 A(3,2,16) 117.281 -DE/DX = 0.0 ! ! A11 A(3,2,19) 106.105 -DE/DX = 0.0 ! ! A12 A(16,2,19) 98.7006 -DE/DX = 0.0 ! ! A13 A(2,3,4) 110.3593 -DE/DX = 0.0 ! ! A14 A(2,3,8) 109.5484 -DE/DX = 0.0 ! ! A15 A(2,3,12) 111.1642 -DE/DX = 0.0 ! ! A16 A(4,3,8) 109.0565 -DE/DX = 0.0 ! ! A17 A(4,3,12) 108.9073 -DE/DX = 0.0 ! ! A18 A(8,3,12) 107.7422 -DE/DX = 0.0 ! ! A19 A(3,4,5) 110.7097 -DE/DX = 0.0 ! ! A20 A(3,4,6) 111.2716 -DE/DX = 0.0 ! ! A21 A(3,4,7) 111.6784 -DE/DX = 0.0 ! ! A22 A(5,4,6) 107.5723 -DE/DX = 0.0 ! ! A23 A(5,4,7) 107.3492 -DE/DX = 0.0 ! ! A24 A(6,4,7) 108.074 -DE/DX = 0.0 ! ! A25 A(3,8,9) 110.5342 -DE/DX = 0.0 ! ! A26 A(3,8,10) 111.0074 -DE/DX = 0.0 ! ! A27 A(3,8,11) 111.9661 -DE/DX = 0.0 ! ! A28 A(9,8,10) 107.5727 -DE/DX = 0.0 ! ! A29 A(9,8,11) 107.6581 -DE/DX = 0.0 ! ! A30 A(10,8,11) 107.9253 -DE/DX = 0.0 ! ! A31 A(3,12,13) 110.2956 -DE/DX = 0.0 ! ! A32 A(3,12,14) 112.2158 -DE/DX = 0.0 ! ! A33 A(3,12,15) 111.2545 -DE/DX = 0.0 ! ! A34 A(13,12,14) 107.3235 -DE/DX = 0.0 ! ! A35 A(13,12,15) 107.6026 -DE/DX = 0.0 ! ! A36 A(14,12,15) 107.9509 -DE/DX = 0.0 ! ! A37 A(2,16,17) 123.7341 -DE/DX = 0.0 ! ! A38 A(2,16,18) 118.6907 -DE/DX = 0.0 ! ! A39 A(17,16,18) 117.4943 -DE/DX = 0.0 ! ! D1 D(20,1,2,3) -58.4494 -DE/DX = 0.0 ! ! D2 D(20,1,2,16) 164.3618 -DE/DX = 0.0 ! ! D3 D(20,1,2,19) 58.0366 -DE/DX = 0.0 ! ! D4 D(21,1,2,3) 62.36 -DE/DX = 0.0 ! ! D5 D(21,1,2,16) -74.8288 -DE/DX = 0.0 ! ! D6 D(21,1,2,19) 178.846 -DE/DX = 0.0 ! ! D7 D(22,1,2,3) -178.6557 -DE/DX = 0.0 ! ! D8 D(22,1,2,16) 44.1555 -DE/DX = 0.0 ! ! D9 D(22,1,2,19) -62.1696 -DE/DX = 0.0 ! ! D10 D(1,2,3,4) -73.1082 -DE/DX = 0.0 ! ! D11 D(1,2,3,8) 166.8045 -DE/DX = 0.0 ! ! D12 D(1,2,3,12) 47.8423 -DE/DX = 0.0 ! ! D13 D(16,2,3,4) 61.7529 -DE/DX = 0.0 ! ! D14 D(16,2,3,8) -58.3344 -DE/DX = 0.0 ! ! D15 D(16,2,3,12) -177.2966 -DE/DX = 0.0 ! ! D16 D(19,2,3,4) 170.7826 -DE/DX = 0.0 ! ! D17 D(19,2,3,8) 50.6953 -DE/DX = 0.0 ! ! D18 D(19,2,3,12) -68.2669 -DE/DX = 0.0 ! ! D19 D(1,2,16,17) 147.7998 -DE/DX = 0.0 ! ! D20 D(1,2,16,18) -35.5568 -DE/DX = 0.0 ! ! D21 D(3,2,16,17) 11.6892 -DE/DX = 0.0 ! ! D22 D(3,2,16,18) -171.6674 -DE/DX = 0.0 ! ! D23 D(19,2,16,17) -101.5562 -DE/DX = 0.0 ! ! D24 D(19,2,16,18) 75.0872 -DE/DX = 0.0 ! ! D25 D(2,3,4,5) 179.453 -DE/DX = 0.0 ! ! D26 D(2,3,4,6) -60.973 -DE/DX = 0.0 ! ! D27 D(2,3,4,7) 59.8924 -DE/DX = 0.0 ! ! D28 D(8,3,4,5) -60.164 -DE/DX = 0.0 ! ! D29 D(8,3,4,6) 59.41 -DE/DX = 0.0 ! ! D30 D(8,3,4,7) -179.7246 -DE/DX = 0.0 ! ! D31 D(12,3,4,5) 57.1655 -DE/DX = 0.0 ! ! D32 D(12,3,4,6) 176.7395 -DE/DX = 0.0 ! ! D33 D(12,3,4,7) -62.395 -DE/DX = 0.0 ! ! D34 D(2,3,8,9) 179.728 -DE/DX = 0.0 ! ! D35 D(2,3,8,10) -60.9845 -DE/DX = 0.0 ! ! D36 D(2,3,8,11) 59.7049 -DE/DX = 0.0 ! ! D37 D(4,3,8,9) 58.8478 -DE/DX = 0.0 ! ! D38 D(4,3,8,10) 178.1354 -DE/DX = 0.0 ! ! D39 D(4,3,8,11) -61.1752 -DE/DX = 0.0 ! ! D40 D(12,3,8,9) -59.2168 -DE/DX = 0.0 ! ! D41 D(12,3,8,10) 60.0708 -DE/DX = 0.0 ! ! D42 D(12,3,8,11) -179.2398 -DE/DX = 0.0 ! ! D43 D(2,3,12,13) 173.8688 -DE/DX = 0.0 ! ! D44 D(2,3,12,14) -66.529 -DE/DX = 0.0 ! ! D45 D(2,3,12,15) 54.5403 -DE/DX = 0.0 ! ! D46 D(4,3,12,13) -64.3313 -DE/DX = 0.0 ! ! D47 D(4,3,12,14) 55.2709 -DE/DX = 0.0 ! ! D48 D(4,3,12,15) 176.3403 -DE/DX = 0.0 ! ! D49 D(8,3,12,13) 53.8294 -DE/DX = 0.0 ! ! D50 D(8,3,12,14) 173.4316 -DE/DX = 0.0 ! ! D51 D(8,3,12,15) -65.4991 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.094616 0.075772 -0.030865 2 6 0 0.042297 -0.139601 1.494662 3 6 0 1.503474 -0.042397 2.046604 4 6 0 2.313056 -1.287974 1.641629 5 1 0 3.338222 -1.221508 2.016307 6 1 0 1.870205 -2.199432 2.051761 7 1 0 2.369412 -1.397324 0.555772 8 6 0 1.468420 0.056815 3.582450 9 1 0 2.482572 0.120738 3.985865 10 1 0 0.927327 0.951460 3.905532 11 1 0 0.985647 -0.809892 4.036493 12 6 0 2.218019 1.213337 1.511150 13 1 0 3.195397 1.325933 1.988144 14 1 0 2.385835 1.164807 0.433792 15 1 0 1.640629 2.118538 1.722074 16 5 0 -0.834814 -1.326474 1.998871 17 1 0 -0.534059 -2.030394 2.912664 18 1 0 -1.896727 -1.513941 1.484436 19 1 0 -0.521115 0.697199 1.963784 20 1 0 0.285672 1.047348 -0.349332 21 1 0 0.445726 -0.689170 -0.594158 22 1 0 -1.142298 0.015967 -0.330967 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.546727 0.000000 3 C 2.623688 1.564968 0.000000 4 C 3.233254 2.548864 1.539770 0.000000 5 H 4.202170 3.507956 2.181175 1.093511 0.000000 6 H 3.657104 2.809717 2.187994 1.093197 1.764275 7 H 2.930118 2.806927 2.192773 1.092803 1.761438 8 C 3.936939 2.535994 1.539446 2.507719 2.753739 9 H 4.772635 3.496971 2.178527 2.740191 2.532375 10 H 4.160099 2.790338 2.185248 3.472833 3.755447 11 H 4.300555 2.792866 2.194732 2.779559 3.128129 12 C 3.003356 2.562123 1.540829 2.506515 2.727363 13 H 4.057523 3.511888 2.176775 2.780488 2.551598 14 H 2.748553 2.884284 2.199333 2.735014 3.017597 15 H 3.202619 2.775891 2.189468 3.473177 3.758231 16 B 2.575658 1.559557 2.668093 3.168311 4.174392 17 H 3.646013 2.432697 2.975522 3.205118 4.056145 18 H 2.840938 2.376706 3.747378 4.218773 5.270019 19 H 2.132299 1.112539 2.157040 3.475230 4.310299 20 H 1.090871 2.206443 2.900189 3.678036 4.479064 21 H 1.092889 2.197260 2.917323 2.973926 3.932486 22 H 1.091455 2.181831 3.557578 4.186989 5.207312 6 7 8 9 10 6 H 0.000000 7 H 1.769341 0.000000 8 C 2.755919 3.476648 0.000000 9 H 3.082034 3.752713 1.093313 0.000000 10 H 3.775395 4.337890 1.094328 1.765033 0.000000 11 H 2.579229 3.791476 1.091057 1.763355 1.767177 12 C 3.472783 2.784101 2.487916 2.718083 2.732678 13 H 3.766747 3.185918 2.671128 2.439571 2.993451 14 H 3.768527 2.565085 3.461697 3.703601 3.771703 15 H 4.336618 3.775270 2.782330 3.134457 2.576501 16 B 2.842882 3.514913 3.118669 4.128876 3.453908 17 H 2.559338 3.792869 2.969002 3.857355 3.465962 18 H 3.870599 4.367603 4.265343 5.301658 4.462644 19 H 3.757209 3.837273 2.643562 3.666504 2.435779 20 H 4.337922 3.337305 4.223619 4.947617 4.304043 21 H 3.363171 2.350402 4.364224 5.077529 4.813608 22 H 4.434023 3.887904 4.704503 5.637881 4.806914 11 12 13 14 15 11 H 0.000000 12 C 3.462593 0.000000 13 H 3.693302 1.093376 0.000000 14 H 4.340440 1.091430 1.759933 0.000000 15 H 3.789622 1.094192 1.765310 1.767655 0.000000 16 B 2.780798 4.001037 4.824726 4.362171 4.251181 17 H 2.249916 4.478835 5.101815 4.987975 4.833261 18 H 3.913663 4.936587 5.852208 5.159446 5.075851 19 H 2.972840 2.823850 3.769398 3.318116 2.598416 20 H 4.814018 2.687548 3.742714 2.244497 2.697051 21 H 4.663584 3.345576 4.276637 2.873662 3.830920 22 H 4.927971 4.014825 5.090176 3.788458 4.047279 16 17 18 19 20 16 B 0.000000 17 H 1.192046 0.000000 18 H 1.194758 2.040447 0.000000 19 H 2.048143 2.887959 2.647872 0.000000 20 H 3.522013 4.559065 3.832202 2.474675 0.000000 21 H 2.961375 3.880291 3.238501 3.065921 1.760980 22 H 2.706444 3.883129 2.491078 2.473020 1.761585 21 22 21 H 0.000000 22 H 1.757358 0.000000 Stoichiometry C6H15B Framework group C1[X(C6H15B)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.796938 -1.081772 0.002474 2 6 0 -0.913447 0.131593 -0.371097 3 6 0 0.600354 -0.015608 -0.002501 4 6 0 0.796179 0.113614 1.519290 5 1 0 1.851204 0.001952 1.784281 6 1 0 0.467048 1.091741 1.879871 7 1 0 0.240344 -0.653288 2.064384 8 6 0 1.411948 1.085337 -0.708992 9 1 0 2.472766 1.000352 -0.458436 10 1 0 1.321652 1.002623 -1.796447 11 1 0 1.082569 2.084452 -0.419712 12 6 0 1.155317 -1.377100 -0.463489 13 1 0 2.235111 -1.422291 -0.297737 14 1 0 0.707831 -2.210742 0.080586 15 1 0 0.977466 -1.536974 -1.531227 16 5 0 -1.604578 1.486529 -0.026563 17 1 0 -1.012315 2.465764 0.307052 18 1 0 -2.788924 1.575610 -0.156314 19 1 0 -0.955787 0.198467 -1.480817 20 1 0 -1.458020 -2.004258 -0.470975 21 1 0 -1.809268 -1.251901 1.081969 22 1 0 -2.829264 -0.910532 -0.307773 --------------------------------------------------------------------- Rotational constants (GHZ): 3.0281151 2.1906841 1.8070577 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18367 -10.16069 -10.15967 -10.15549 -10.15450 Alpha occ. eigenvalues -- -10.15391 -6.74235 -0.82628 -0.74264 -0.68678 Alpha occ. eigenvalues -- -0.68571 -0.63021 -0.54258 -0.48648 -0.46718 Alpha occ. eigenvalues -- -0.44411 -0.43195 -0.42343 -0.40054 -0.38972 Alpha occ. eigenvalues -- -0.38049 -0.36702 -0.36166 -0.34244 -0.34005 Alpha occ. eigenvalues -- -0.32116 -0.30611 -0.29676 Alpha virt. eigenvalues -- -0.05561 -0.00097 0.01749 0.02261 0.02291 Alpha virt. eigenvalues -- 0.03766 0.04424 0.04774 0.05217 0.05574 Alpha virt. eigenvalues -- 0.07425 0.07494 0.07877 0.08001 0.08761 Alpha virt. eigenvalues -- 0.09289 0.09473 0.10900 0.12204 0.12408 Alpha virt. eigenvalues -- 0.12511 0.12972 0.13329 0.14435 0.15978 Alpha virt. eigenvalues -- 0.16387 0.17378 0.17680 0.18139 0.19270 Alpha virt. eigenvalues -- 0.19927 0.20807 0.21068 0.21860 0.22513 Alpha virt. eigenvalues -- 0.23579 0.24039 0.24395 0.24753 0.25150 Alpha virt. eigenvalues -- 0.25576 0.26404 0.27153 0.27805 0.28295 Alpha virt. eigenvalues -- 0.29753 0.30360 0.30767 0.31309 0.36461 Alpha virt. eigenvalues -- 0.38544 0.38891 0.40928 0.42222 0.42734 Alpha virt. eigenvalues -- 0.43751 0.44877 0.45450 0.46111 0.48332 Alpha virt. eigenvalues -- 0.49533 0.50598 0.50885 0.52080 0.52817 Alpha virt. eigenvalues -- 0.53385 0.55094 0.56107 0.57831 0.59034 Alpha virt. eigenvalues -- 0.59243 0.59663 0.60028 0.61129 0.62743 Alpha virt. eigenvalues -- 0.63744 0.64125 0.64695 0.64986 0.66027 Alpha virt. eigenvalues -- 0.67264 0.68703 0.70440 0.71195 0.72926 Alpha virt. eigenvalues -- 0.74689 0.75427 0.75536 0.76538 0.77743 Alpha virt. eigenvalues -- 0.81144 0.82360 0.83772 0.84619 0.87094 Alpha virt. eigenvalues -- 0.90171 0.91535 0.92452 0.97895 0.98529 Alpha virt. eigenvalues -- 1.00616 1.00975 1.04632 1.06639 1.07127 Alpha virt. eigenvalues -- 1.09361 1.12867 1.13991 1.16101 1.16549 Alpha virt. eigenvalues -- 1.20597 1.22173 1.22986 1.24054 1.24862 Alpha virt. eigenvalues -- 1.26005 1.27238 1.28373 1.31668 1.37620 Alpha virt. eigenvalues -- 1.38559 1.39643 1.42063 1.44722 1.49031 Alpha virt. eigenvalues -- 1.49260 1.50954 1.51508 1.52560 1.55823 Alpha virt. eigenvalues -- 1.57206 1.58631 1.64288 1.73501 1.75545 Alpha virt. eigenvalues -- 1.81392 1.83386 1.84571 1.87722 1.88131 Alpha virt. eigenvalues -- 1.89031 1.90495 1.91666 1.92656 1.95958 Alpha virt. eigenvalues -- 1.96969 1.99722 2.00850 2.01309 2.03108 Alpha virt. eigenvalues -- 2.06083 2.10279 2.13930 2.16165 2.19334 Alpha virt. eigenvalues -- 2.20930 2.22453 2.24168 2.25352 2.27474 Alpha virt. eigenvalues -- 2.29832 2.31359 2.33135 2.33528 2.35256 Alpha virt. eigenvalues -- 2.37534 2.38055 2.39262 2.39768 2.41242 Alpha virt. eigenvalues -- 2.41503 2.42569 2.43137 2.46713 2.48672 Alpha virt. eigenvalues -- 2.49479 2.50995 2.53382 2.56597 2.65655 Alpha virt. eigenvalues -- 2.69275 2.69670 2.72287 2.73101 2.75625 Alpha virt. eigenvalues -- 2.78309 2.78655 2.79127 2.82564 2.86435 Alpha virt. eigenvalues -- 2.91871 2.93243 2.97491 3.01851 3.03756 Alpha virt. eigenvalues -- 3.08925 3.17125 3.18378 3.18799 3.22502 Alpha virt. eigenvalues -- 3.23560 3.24113 3.26682 3.29332 3.30611 Alpha virt. eigenvalues -- 3.33437 3.35202 3.40952 3.47641 3.47799 Alpha virt. eigenvalues -- 3.53316 3.54325 3.57090 3.59149 3.59729 Alpha virt. eigenvalues -- 3.60974 3.62399 3.66255 3.67570 3.68512 Alpha virt. eigenvalues -- 3.70218 3.71671 3.73758 3.76488 3.85101 Alpha virt. eigenvalues -- 3.88677 3.92180 3.95109 3.98320 4.01110 Alpha virt. eigenvalues -- 4.08957 4.16368 4.22897 4.23580 4.23935 Alpha virt. eigenvalues -- 4.26386 4.27747 4.29930 4.35414 4.35913 Alpha virt. eigenvalues -- 4.42159 4.50537 4.51086 4.54204 14.71451 Alpha virt. eigenvalues -- 23.77912 23.90612 24.01078 24.03463 24.07129 Alpha virt. eigenvalues -- 24.08717 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.214488 0.132458 0.069851 0.023862 0.000310 0.003395 2 C 0.132458 5.638467 -0.083782 -0.028642 0.027206 -0.021027 3 C 0.069851 -0.083782 5.082474 0.276130 -0.019655 -0.011269 4 C 0.023862 -0.028642 0.276130 5.283196 0.416508 0.398454 5 H 0.000310 0.027206 -0.019655 0.416508 0.559442 -0.029140 6 H 0.003395 -0.021027 -0.011269 0.398454 -0.029140 0.560673 7 H -0.003775 -0.005591 -0.007340 0.380535 -0.030176 -0.031349 8 C -0.086007 0.114568 0.053303 -0.131842 -0.024200 -0.014860 9 H 0.000296 0.025004 -0.020866 -0.018493 0.002634 -0.000041 10 H 0.002385 -0.034398 0.015881 0.026755 -0.000037 -0.000091 11 H -0.002638 -0.004086 -0.035072 -0.017459 -0.000163 0.001730 12 C -0.017886 0.002370 0.138099 -0.062457 -0.021294 0.026002 13 H 0.003416 0.025385 -0.020535 -0.014856 0.001767 -0.000021 14 H 0.008052 -0.028683 -0.026154 -0.013260 -0.000056 0.000069 15 H -0.014695 0.002607 -0.010861 0.018558 -0.000005 -0.000438 16 B -0.024061 0.221959 0.048592 -0.021958 0.000327 -0.000365 17 H -0.010070 -0.085405 0.028726 -0.009547 0.000001 -0.000731 18 H 0.014811 -0.096252 0.003337 0.000257 0.000024 0.000106 19 H -0.038741 0.354976 0.003076 0.003991 -0.000374 -0.000081 20 H 0.440081 -0.049697 -0.015017 -0.003052 -0.000022 0.000041 21 H 0.403827 -0.033661 0.019405 -0.007943 -0.000190 0.000028 22 H 0.430403 -0.063952 0.010091 0.002905 0.000029 -0.000022 7 8 9 10 11 12 1 C -0.003775 -0.086007 0.000296 0.002385 -0.002638 -0.017886 2 C -0.005591 0.114568 0.025004 -0.034398 -0.004086 0.002370 3 C -0.007340 0.053303 -0.020866 0.015881 -0.035072 0.138099 4 C 0.380535 -0.131842 -0.018493 0.026755 -0.017459 -0.062457 5 H -0.030176 -0.024200 0.002634 -0.000037 -0.000163 -0.021294 6 H -0.031349 -0.014860 -0.000041 -0.000091 0.001730 0.026002 7 H 0.569072 0.028501 0.000047 -0.000465 -0.000086 -0.013152 8 C 0.028501 5.441946 0.409471 0.378176 0.414368 -0.022284 9 H 0.000047 0.409471 0.561482 -0.029668 -0.029707 -0.020210 10 H -0.000465 0.378176 -0.029668 0.568254 -0.031011 -0.014886 11 H -0.000086 0.414368 -0.029707 -0.031011 0.558161 0.024375 12 C -0.013152 -0.022284 -0.020210 -0.014886 0.024375 5.303940 13 H 0.000038 -0.019404 0.002072 -0.000184 0.000197 0.403617 14 H 0.001675 0.020910 0.000095 0.000021 -0.000454 0.419594 15 H -0.000104 -0.013332 -0.000036 0.001185 -0.000121 0.395137 16 B -0.002011 -0.041187 0.000476 -0.000720 0.000054 -0.014638 17 H 0.000268 -0.001368 0.000159 0.000294 -0.001505 -0.003684 18 H -0.000041 0.000679 0.000013 -0.000072 0.000045 -0.000055 19 H -0.000276 -0.003247 0.000082 0.003247 -0.001070 -0.024164 20 H -0.000237 -0.001605 -0.000013 0.000020 0.000022 0.009777 21 H -0.000991 0.003162 0.000001 0.000015 -0.000007 -0.013294 22 H 0.000011 -0.000109 0.000019 -0.000021 -0.000021 0.001024 13 14 15 16 17 18 1 C 0.003416 0.008052 -0.014695 -0.024061 -0.010070 0.014811 2 C 0.025385 -0.028683 0.002607 0.221959 -0.085405 -0.096252 3 C -0.020535 -0.026154 -0.010861 0.048592 0.028726 0.003337 4 C -0.014856 -0.013260 0.018558 -0.021958 -0.009547 0.000257 5 H 0.001767 -0.000056 -0.000005 0.000327 0.000001 0.000024 6 H -0.000021 0.000069 -0.000438 -0.000365 -0.000731 0.000106 7 H 0.000038 0.001675 -0.000104 -0.002011 0.000268 -0.000041 8 C -0.019404 0.020910 -0.013332 -0.041187 -0.001368 0.000679 9 H 0.002072 0.000095 -0.000036 0.000476 0.000159 0.000013 10 H -0.000184 0.000021 0.001185 -0.000720 0.000294 -0.000072 11 H 0.000197 -0.000454 -0.000121 0.000054 -0.001505 0.000045 12 C 0.403617 0.419594 0.395137 -0.014638 -0.003684 -0.000055 13 H 0.560651 -0.030242 -0.029589 -0.000462 -0.000001 0.000011 14 H -0.030242 0.569000 -0.032280 -0.001838 0.000013 -0.000006 15 H -0.029589 -0.032280 0.563110 0.000644 0.000032 -0.000011 16 B -0.000462 -0.001838 0.000644 3.855384 0.466432 0.470184 17 H -0.000001 0.000013 0.000032 0.466432 0.658529 -0.018978 18 H 0.000011 -0.000006 -0.000011 0.470184 -0.018978 0.651721 19 H 0.000005 -0.000328 0.002023 -0.019178 0.004636 0.000471 20 H 0.000243 -0.003669 -0.000433 0.005462 -0.000264 0.000134 21 H -0.000063 -0.000612 0.000203 -0.005970 0.000205 0.000468 22 H 0.000008 0.000289 -0.000133 -0.007026 0.000419 0.001190 19 20 21 22 1 C -0.038741 0.440081 0.403827 0.430403 2 C 0.354976 -0.049697 -0.033661 -0.063952 3 C 0.003076 -0.015017 0.019405 0.010091 4 C 0.003991 -0.003052 -0.007943 0.002905 5 H -0.000374 -0.000022 -0.000190 0.000029 6 H -0.000081 0.000041 0.000028 -0.000022 7 H -0.000276 -0.000237 -0.000991 0.000011 8 C -0.003247 -0.001605 0.003162 -0.000109 9 H 0.000082 -0.000013 0.000001 0.000019 10 H 0.003247 0.000020 0.000015 -0.000021 11 H -0.001070 0.000022 -0.000007 -0.000021 12 C -0.024164 0.009777 -0.013294 0.001024 13 H 0.000005 0.000243 -0.000063 0.000008 14 H -0.000328 -0.003669 -0.000612 0.000289 15 H 0.002023 -0.000433 0.000203 -0.000133 16 B -0.019178 0.005462 -0.005970 -0.007026 17 H 0.004636 -0.000264 0.000205 0.000419 18 H 0.000471 0.000134 0.000468 0.001190 19 H 0.604075 -0.012670 0.008259 -0.004114 20 H -0.012670 0.578754 -0.036873 -0.029691 21 H 0.008259 -0.036873 0.572962 -0.027654 22 H -0.004114 -0.029691 -0.027654 0.558437 Mulliken charges: 1 1 C -0.549761 2 C -0.009823 3 C 0.501588 4 C -0.501642 5 H 0.117063 6 H 0.118937 7 H 0.115447 8 C -0.505636 9 H 0.117181 10 H 0.115320 11 H 0.124449 12 C -0.495931 13 H 0.117949 14 H 0.117867 15 H 0.118539 16 B 0.069899 17 H -0.028160 18 H -0.028035 19 H 0.119402 20 H 0.118709 21 H 0.118721 22 H 0.127920 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.184412 2 C 0.109579 3 C 0.501588 4 C -0.150195 8 C -0.148686 12 C -0.141576 16 B 0.013703 Electronic spatial extent (au): = 876.8547 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2586 Y= -0.4963 Z= -0.1897 Tot= 0.5909 Quadrupole moment (field-independent basis, Debye-Ang): XX= -50.7734 YY= -51.3420 ZZ= -48.0983 XY= 1.1256 XZ= 0.2308 YZ= -0.4039 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.7022 YY= -1.2707 ZZ= 1.9729 XY= 1.1256 XZ= 0.2308 YZ= -0.4039 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 15.2372 YYY= -11.9823 ZZZ= -2.5725 XYY= 5.0035 XXY= -6.1615 XXZ= 1.2597 XZZ= -0.4141 YZZ= -1.9297 YYZ= -0.1129 XYZ= 0.4546 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -633.4674 YYYY= -450.5416 ZZZZ= -257.6927 XXXY= 22.0700 XXXZ= 4.0517 YYYX= 22.3752 YYYZ= -2.3467 ZZZX= -2.4111 ZZZY= -1.0274 XXYY= -191.8991 XXZZ= -146.9935 YYZZ= -113.9453 XXYZ= 0.4023 YYXZ= 2.3496 ZZXY= 2.2892 N-N= 3.201574429539D+02 E-N=-1.246891054529D+03 KE= 2.612046666065D+02 B after Tr= -0.032641 0.047682 0.022093 Rot= 0.999994 -0.002567 -0.002120 0.001025 Ang= -0.40 deg. Final structure in terms of initial Z-matrix: C C,1,B1 C,2,B2,1,A1 C,3,B3,2,A2,1,D1,0 H,4,B4,3,A3,2,D2,0 H,4,B5,3,A4,2,D3,0 H,4,B6,3,A5,2,D4,0 C,3,B7,2,A6,1,D5,0 H,8,B8,3,A7,2,D6,0 H,8,B9,3,A8,2,D7,0 H,8,B10,3,A9,2,D8,0 C,3,B11,2,A10,1,D9,0 H,12,B12,3,A11,2,D10,0 H,12,B13,3,A12,2,D11,0 H,12,B14,3,A13,2,D12,0 B,2,B15,1,A14,3,D13,0 H,16,B16,2,A15,1,D14,0 H,16,B17,2,A16,1,D15,0 H,2,B18,1,A17,3,D16,0 H,1,B19,2,A18,3,D17,0 H,1,B20,2,A19,3,D18,0 H,1,B21,2,A20,3,D19,0 Variables: B1=1.54672694 B2=1.56496814 B3=1.53977031 B4=1.09351057 B5=1.09319702 B6=1.09280322 B7=1.53944607 B8=1.09331348 B9=1.09432816 B10=1.09105689 B11=1.54082854 B12=1.09337568 B13=1.09142987 B14=1.09419174 B15=1.55955731 B16=1.19204648 B17=1.19475805 B18=1.11253885 B19=1.09087098 B20=1.09288865 B21=1.09145489 A1=114.95150465 A2=110.35926759 A3=110.70974412 A4=111.27157557 A5=111.67843649 A6=109.54844797 A7=110.53423256 A8=111.00739334 A9=111.96605031 A10=111.16422498 A11=110.29564684 A12=112.21582001 A13=111.25452734 A14=112.02783899 A15=123.73406117 A16=118.69073224 A17=105.44588265 A18=112.40153947 A19=111.53850771 A20=110.3971693 D1=-73.10817265 D2=179.45296664 D3=-60.97301961 D4=59.89242864 D5=166.8044712 D6=179.72796776 D7=-60.9844898 D8=59.70490989 D9=47.84229124 D10=173.86878004 D11=-66.5289839 D12=54.54034125 D13=-137.18878849 D14=147.7997957 D15=-35.55679038 D16=116.4860198 D17=-58.44943104 D18=62.3599752 D19=-178.65566466 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\FOpt\RB3LYP\6-311+G(2d,p)\C6H15B1\ESSELMAN\23-May -2025\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ\\C6H15B (R)-(3,3-dimethylbuta n-2-yl)borane\\0,1\C,-0.0946163991,0.0757720053,-0.0308654546\C,0.0422 974621,-0.1396007052,1.4946618021\C,1.5034737834,-0.0423967867,2.04660 42247\C,2.3130564842,-1.2879744913,1.6416293682\H,3.3382221203,-1.2215 084905,2.0163066241\H,1.870205081,-2.1994315914,2.051761432\H,2.369411 6253,-1.3973236278,0.5557722178\C,1.4684197952,0.056814774,3.582450082 2\H,2.4825719935,0.1207376272,3.9858649479\H,0.9273272258,0.9514604958 ,3.9055320801\H,0.9856471641,-0.8098922756,4.0364925988\C,2.2180186767 ,1.2133370082,1.5111503769\H,3.195397461,1.325933452,1.9881442255\H,2. 3858354739,1.1648065762,0.4337918115\H,1.6406293808,2.118537792,1.7220 738284\B,-0.8348139072,-1.3264738385,1.9988709048\H,-0.5340587413,-2.0 303941849,2.9126637134\H,-1.8967271554,-1.5139408456,1.4844360874\H,-0 .5211147362,0.6971990839,1.9637838669\H,0.2856720053,1.0473475382,-0.3 49332436\H,0.4457261542,-0.6891701979,-0.5941584069\H,-1.142297672,0.0 159668969,-0.3309672155\\Version=ES64L-G16RevC.01\State=1-A\HF=-262.58 56986\RMSD=4.026e-09\RMSF=1.253e-05\Dipole=0.1167822,0.1913675,-0.0615 72\Quadrupole=-0.4100513,0.0798945,0.3301567,-1.3551967,-0.0514582,0.7 051899\PG=C01 [X(C6H15B1)]\\@ The archive entry for this job was punched. FOR THE NATURE OF THE CHEMICAL BOND IS THE PROBLEM AT THE HEART OF ALL CHEMISTRY. -- BRYCE CRAWFORD, JR., 1953 Job cpu time: 0 days 1 hours 28 minutes 56.5 seconds. Elapsed time: 0 days 0 hours 5 minutes 39.4 seconds. File lengths (MBytes): RWF= 52 Int= 0 D2E= 0 Chk= 7 Scr= 1 Normal termination of Gaussian 16 at Fri May 23 09:19:03 2025. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(2d,p) F req ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=4,6=6,7=112,11=2,14=-4,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-1704971/262224/Gau-199804.chk" ----------------------------------------- C6H15B (R)-(3,3-dimethylbutan-2-yl)borane ----------------------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,-0.0946163991,0.0757720053,-0.0308654546 C,0,0.0422974621,-0.1396007052,1.4946618021 C,0,1.5034737834,-0.0423967867,2.0466042247 C,0,2.3130564842,-1.2879744913,1.6416293682 H,0,3.3382221203,-1.2215084905,2.0163066241 H,0,1.870205081,-2.1994315914,2.051761432 H,0,2.3694116253,-1.3973236278,0.5557722178 C,0,1.4684197952,0.056814774,3.5824500822 H,0,2.4825719935,0.1207376272,3.9858649479 H,0,0.9273272258,0.9514604958,3.9055320801 H,0,0.9856471641,-0.8098922756,4.0364925988 C,0,2.2180186767,1.2133370082,1.5111503769 H,0,3.195397461,1.325933452,1.9881442255 H,0,2.3858354739,1.1648065762,0.4337918115 H,0,1.6406293808,2.118537792,1.7220738284 B,0,-0.8348139072,-1.3264738385,1.9988709048 H,0,-0.5340587413,-2.0303941849,2.9126637134 H,0,-1.8967271554,-1.5139408456,1.4844360874 H,0,-0.5211147362,0.6971990839,1.9637838669 H,0,0.2856720053,1.0473475382,-0.349332436 H,0,0.4457261542,-0.6891701979,-0.5941584069 H,0,-1.142297672,0.0159668969,-0.3309672155 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5467 calculate D2E/DX2 analytically ! ! R2 R(1,20) 1.0909 calculate D2E/DX2 analytically ! ! R3 R(1,21) 1.0929 calculate D2E/DX2 analytically ! ! R4 R(1,22) 1.0915 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.565 calculate D2E/DX2 analytically ! ! R6 R(2,16) 1.5596 calculate D2E/DX2 analytically ! ! R7 R(2,19) 1.1125 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.5398 calculate D2E/DX2 analytically ! ! R9 R(3,8) 1.5394 calculate D2E/DX2 analytically ! ! R10 R(3,12) 1.5408 calculate D2E/DX2 analytically ! ! R11 R(4,5) 1.0935 calculate D2E/DX2 analytically ! ! R12 R(4,6) 1.0932 calculate D2E/DX2 analytically ! ! R13 R(4,7) 1.0928 calculate D2E/DX2 analytically ! ! R14 R(8,9) 1.0933 calculate D2E/DX2 analytically ! ! R15 R(8,10) 1.0943 calculate D2E/DX2 analytically ! ! R16 R(8,11) 1.0911 calculate D2E/DX2 analytically ! ! R17 R(12,13) 1.0934 calculate D2E/DX2 analytically ! ! R18 R(12,14) 1.0914 calculate D2E/DX2 analytically ! ! R19 R(12,15) 1.0942 calculate D2E/DX2 analytically ! ! R20 R(16,17) 1.192 calculate D2E/DX2 analytically ! ! R21 R(16,18) 1.1948 calculate D2E/DX2 analytically ! ! A1 A(2,1,20) 112.4015 calculate D2E/DX2 analytically ! ! A2 A(2,1,21) 111.5385 calculate D2E/DX2 analytically ! ! A3 A(2,1,22) 110.3972 calculate D2E/DX2 analytically ! ! A4 A(20,1,21) 107.491 calculate D2E/DX2 analytically ! ! A5 A(20,1,22) 107.6475 calculate D2E/DX2 analytically ! ! A6 A(21,1,22) 107.1287 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 114.9515 calculate D2E/DX2 analytically ! ! A8 A(1,2,16) 112.0278 calculate D2E/DX2 analytically ! ! A9 A(1,2,19) 105.4459 calculate D2E/DX2 analytically ! ! A10 A(3,2,16) 117.281 calculate D2E/DX2 analytically ! ! A11 A(3,2,19) 106.105 calculate D2E/DX2 analytically ! ! A12 A(16,2,19) 98.7006 calculate D2E/DX2 analytically ! ! A13 A(2,3,4) 110.3593 calculate D2E/DX2 analytically ! ! A14 A(2,3,8) 109.5484 calculate D2E/DX2 analytically ! ! A15 A(2,3,12) 111.1642 calculate D2E/DX2 analytically ! ! A16 A(4,3,8) 109.0565 calculate D2E/DX2 analytically ! ! A17 A(4,3,12) 108.9073 calculate D2E/DX2 analytically ! ! A18 A(8,3,12) 107.7422 calculate D2E/DX2 analytically ! ! A19 A(3,4,5) 110.7097 calculate D2E/DX2 analytically ! ! A20 A(3,4,6) 111.2716 calculate D2E/DX2 analytically ! ! A21 A(3,4,7) 111.6784 calculate D2E/DX2 analytically ! ! A22 A(5,4,6) 107.5723 calculate D2E/DX2 analytically ! ! A23 A(5,4,7) 107.3492 calculate D2E/DX2 analytically ! ! A24 A(6,4,7) 108.074 calculate D2E/DX2 analytically ! ! A25 A(3,8,9) 110.5342 calculate D2E/DX2 analytically ! ! A26 A(3,8,10) 111.0074 calculate D2E/DX2 analytically ! ! A27 A(3,8,11) 111.9661 calculate D2E/DX2 analytically ! ! A28 A(9,8,10) 107.5727 calculate D2E/DX2 analytically ! ! A29 A(9,8,11) 107.6581 calculate D2E/DX2 analytically ! ! A30 A(10,8,11) 107.9253 calculate D2E/DX2 analytically ! ! A31 A(3,12,13) 110.2956 calculate D2E/DX2 analytically ! ! A32 A(3,12,14) 112.2158 calculate D2E/DX2 analytically ! ! A33 A(3,12,15) 111.2545 calculate D2E/DX2 analytically ! ! A34 A(13,12,14) 107.3235 calculate D2E/DX2 analytically ! ! A35 A(13,12,15) 107.6026 calculate D2E/DX2 analytically ! ! A36 A(14,12,15) 107.9509 calculate D2E/DX2 analytically ! ! A37 A(2,16,17) 123.7341 calculate D2E/DX2 analytically ! ! A38 A(2,16,18) 118.6907 calculate D2E/DX2 analytically ! ! A39 A(17,16,18) 117.4943 calculate D2E/DX2 analytically ! ! D1 D(20,1,2,3) -58.4494 calculate D2E/DX2 analytically ! ! D2 D(20,1,2,16) 164.3618 calculate D2E/DX2 analytically ! ! D3 D(20,1,2,19) 58.0366 calculate D2E/DX2 analytically ! ! D4 D(21,1,2,3) 62.36 calculate D2E/DX2 analytically ! ! D5 D(21,1,2,16) -74.8288 calculate D2E/DX2 analytically ! ! D6 D(21,1,2,19) 178.846 calculate D2E/DX2 analytically ! ! D7 D(22,1,2,3) -178.6557 calculate D2E/DX2 analytically ! ! D8 D(22,1,2,16) 44.1555 calculate D2E/DX2 analytically ! ! D9 D(22,1,2,19) -62.1696 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,4) -73.1082 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,8) 166.8045 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,12) 47.8423 calculate D2E/DX2 analytically ! ! D13 D(16,2,3,4) 61.7529 calculate D2E/DX2 analytically ! ! D14 D(16,2,3,8) -58.3344 calculate D2E/DX2 analytically ! ! D15 D(16,2,3,12) -177.2966 calculate D2E/DX2 analytically ! ! D16 D(19,2,3,4) 170.7826 calculate D2E/DX2 analytically ! ! D17 D(19,2,3,8) 50.6953 calculate D2E/DX2 analytically ! ! D18 D(19,2,3,12) -68.2669 calculate D2E/DX2 analytically ! ! D19 D(1,2,16,17) 147.7998 calculate D2E/DX2 analytically ! ! D20 D(1,2,16,18) -35.5568 calculate D2E/DX2 analytically ! ! D21 D(3,2,16,17) 11.6892 calculate D2E/DX2 analytically ! ! D22 D(3,2,16,18) -171.6674 calculate D2E/DX2 analytically ! ! D23 D(19,2,16,17) -101.5562 calculate D2E/DX2 analytically ! ! D24 D(19,2,16,18) 75.0872 calculate D2E/DX2 analytically ! ! D25 D(2,3,4,5) 179.453 calculate D2E/DX2 analytically ! ! D26 D(2,3,4,6) -60.973 calculate D2E/DX2 analytically ! ! D27 D(2,3,4,7) 59.8924 calculate D2E/DX2 analytically ! ! D28 D(8,3,4,5) -60.164 calculate D2E/DX2 analytically ! ! D29 D(8,3,4,6) 59.41 calculate D2E/DX2 analytically ! ! D30 D(8,3,4,7) -179.7246 calculate D2E/DX2 analytically ! ! D31 D(12,3,4,5) 57.1655 calculate D2E/DX2 analytically ! ! D32 D(12,3,4,6) 176.7395 calculate D2E/DX2 analytically ! ! D33 D(12,3,4,7) -62.395 calculate D2E/DX2 analytically ! ! D34 D(2,3,8,9) 179.728 calculate D2E/DX2 analytically ! ! D35 D(2,3,8,10) -60.9845 calculate D2E/DX2 analytically ! ! D36 D(2,3,8,11) 59.7049 calculate D2E/DX2 analytically ! ! D37 D(4,3,8,9) 58.8478 calculate D2E/DX2 analytically ! ! D38 D(4,3,8,10) 178.1354 calculate D2E/DX2 analytically ! ! D39 D(4,3,8,11) -61.1752 calculate D2E/DX2 analytically ! ! D40 D(12,3,8,9) -59.2168 calculate D2E/DX2 analytically ! ! D41 D(12,3,8,10) 60.0708 calculate D2E/DX2 analytically ! ! D42 D(12,3,8,11) -179.2398 calculate D2E/DX2 analytically ! ! D43 D(2,3,12,13) 173.8688 calculate D2E/DX2 analytically ! ! D44 D(2,3,12,14) -66.529 calculate D2E/DX2 analytically ! ! D45 D(2,3,12,15) 54.5403 calculate D2E/DX2 analytically ! ! D46 D(4,3,12,13) -64.3313 calculate D2E/DX2 analytically ! ! D47 D(4,3,12,14) 55.2709 calculate D2E/DX2 analytically ! ! D48 D(4,3,12,15) 176.3403 calculate D2E/DX2 analytically ! ! D49 D(8,3,12,13) 53.8294 calculate D2E/DX2 analytically ! ! D50 D(8,3,12,14) 173.4316 calculate D2E/DX2 analytically ! ! D51 D(8,3,12,15) -65.4991 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 -0.094616 0.075772 -0.030865 2 6 0 0.042297 -0.139601 1.494662 3 6 0 1.503474 -0.042397 2.046604 4 6 0 2.313056 -1.287974 1.641629 5 1 0 3.338222 -1.221508 2.016307 6 1 0 1.870205 -2.199432 2.051761 7 1 0 2.369412 -1.397324 0.555772 8 6 0 1.468420 0.056815 3.582450 9 1 0 2.482572 0.120738 3.985865 10 1 0 0.927327 0.951460 3.905532 11 1 0 0.985647 -0.809892 4.036493 12 6 0 2.218019 1.213337 1.511150 13 1 0 3.195397 1.325933 1.988144 14 1 0 2.385835 1.164807 0.433792 15 1 0 1.640629 2.118538 1.722074 16 5 0 -0.834814 -1.326474 1.998871 17 1 0 -0.534059 -2.030394 2.912664 18 1 0 -1.896727 -1.513941 1.484436 19 1 0 -0.521115 0.697199 1.963784 20 1 0 0.285672 1.047348 -0.349332 21 1 0 0.445726 -0.689170 -0.594158 22 1 0 -1.142298 0.015967 -0.330967 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.546727 0.000000 3 C 2.623688 1.564968 0.000000 4 C 3.233254 2.548864 1.539770 0.000000 5 H 4.202170 3.507956 2.181175 1.093511 0.000000 6 H 3.657104 2.809717 2.187994 1.093197 1.764275 7 H 2.930118 2.806927 2.192773 1.092803 1.761438 8 C 3.936939 2.535994 1.539446 2.507719 2.753739 9 H 4.772635 3.496971 2.178527 2.740191 2.532375 10 H 4.160099 2.790338 2.185248 3.472833 3.755447 11 H 4.300555 2.792866 2.194732 2.779559 3.128129 12 C 3.003356 2.562123 1.540829 2.506515 2.727363 13 H 4.057523 3.511888 2.176775 2.780488 2.551598 14 H 2.748553 2.884284 2.199333 2.735014 3.017597 15 H 3.202619 2.775891 2.189468 3.473177 3.758231 16 B 2.575658 1.559557 2.668093 3.168311 4.174392 17 H 3.646013 2.432697 2.975522 3.205118 4.056145 18 H 2.840938 2.376706 3.747378 4.218773 5.270019 19 H 2.132299 1.112539 2.157040 3.475230 4.310299 20 H 1.090871 2.206443 2.900189 3.678036 4.479064 21 H 1.092889 2.197260 2.917323 2.973926 3.932486 22 H 1.091455 2.181831 3.557578 4.186989 5.207312 6 7 8 9 10 6 H 0.000000 7 H 1.769341 0.000000 8 C 2.755919 3.476648 0.000000 9 H 3.082034 3.752713 1.093313 0.000000 10 H 3.775395 4.337890 1.094328 1.765033 0.000000 11 H 2.579229 3.791476 1.091057 1.763355 1.767177 12 C 3.472783 2.784101 2.487916 2.718083 2.732678 13 H 3.766747 3.185918 2.671128 2.439571 2.993451 14 H 3.768527 2.565085 3.461697 3.703601 3.771703 15 H 4.336618 3.775270 2.782330 3.134457 2.576501 16 B 2.842882 3.514913 3.118669 4.128876 3.453908 17 H 2.559338 3.792869 2.969002 3.857355 3.465962 18 H 3.870599 4.367603 4.265343 5.301658 4.462644 19 H 3.757209 3.837273 2.643562 3.666504 2.435779 20 H 4.337922 3.337305 4.223619 4.947617 4.304043 21 H 3.363171 2.350402 4.364224 5.077529 4.813608 22 H 4.434023 3.887904 4.704503 5.637881 4.806914 11 12 13 14 15 11 H 0.000000 12 C 3.462593 0.000000 13 H 3.693302 1.093376 0.000000 14 H 4.340440 1.091430 1.759933 0.000000 15 H 3.789622 1.094192 1.765310 1.767655 0.000000 16 B 2.780798 4.001037 4.824726 4.362171 4.251181 17 H 2.249916 4.478835 5.101815 4.987975 4.833261 18 H 3.913663 4.936587 5.852208 5.159446 5.075851 19 H 2.972840 2.823850 3.769398 3.318116 2.598416 20 H 4.814018 2.687548 3.742714 2.244497 2.697051 21 H 4.663584 3.345576 4.276637 2.873662 3.830920 22 H 4.927971 4.014825 5.090176 3.788458 4.047279 16 17 18 19 20 16 B 0.000000 17 H 1.192046 0.000000 18 H 1.194758 2.040447 0.000000 19 H 2.048143 2.887959 2.647872 0.000000 20 H 3.522013 4.559065 3.832202 2.474675 0.000000 21 H 2.961375 3.880291 3.238501 3.065921 1.760980 22 H 2.706444 3.883129 2.491078 2.473020 1.761585 21 22 21 H 0.000000 22 H 1.757358 0.000000 Stoichiometry C6H15B Framework group C1[X(C6H15B)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.796938 -1.081772 0.002474 2 6 0 -0.913447 0.131593 -0.371097 3 6 0 0.600354 -0.015608 -0.002501 4 6 0 0.796179 0.113614 1.519290 5 1 0 1.851204 0.001952 1.784281 6 1 0 0.467048 1.091741 1.879871 7 1 0 0.240344 -0.653288 2.064384 8 6 0 1.411948 1.085337 -0.708992 9 1 0 2.472766 1.000352 -0.458436 10 1 0 1.321652 1.002623 -1.796447 11 1 0 1.082569 2.084452 -0.419712 12 6 0 1.155317 -1.377100 -0.463489 13 1 0 2.235111 -1.422291 -0.297737 14 1 0 0.707831 -2.210742 0.080586 15 1 0 0.977466 -1.536974 -1.531227 16 5 0 -1.604578 1.486529 -0.026563 17 1 0 -1.012315 2.465764 0.307052 18 1 0 -2.788924 1.575610 -0.156314 19 1 0 -0.955787 0.198467 -1.480817 20 1 0 -1.458020 -2.004258 -0.470975 21 1 0 -1.809268 -1.251901 1.081969 22 1 0 -2.829264 -0.910532 -0.307773 --------------------------------------------------------------------- Rotational constants (GHZ): 3.0281151 2.1906841 1.8070577 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 293 symmetry adapted cartesian basis functions of A symmetry. There are 279 symmetry adapted basis functions of A symmetry. 279 basis functions, 414 primitive gaussians, 293 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 320.1574429539 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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= 279 RedAO= T EigKep= 1.26D-05 NBF= 279 NBsUse= 279 1.00D-06 EigRej= -1.00D+00 NBFU= 279 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262224/Gau-199804.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) = -262.585698647 A.U. after 1 cycles NFock= 1 Conv=0.11D-08 -V/T= 2.0053 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 279 NBasis= 279 NAE= 28 NBE= 28 NFC= 0 NFV= 0 NROrb= 279 NOA= 28 NOB= 28 NVA= 251 NVB= 251 **** Warning!!: The largest alpha MO coefficient is 0.67538641D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 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=1111111111111111111111 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=780848578. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 1.02D-14 1.45D-09 XBig12= 5.94D+01 1.88D+00. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.02D-14 1.45D-09 XBig12= 4.51D+00 3.49D-01. 66 vectors produced by pass 2 Test12= 1.02D-14 1.45D-09 XBig12= 4.74D-02 3.20D-02. 66 vectors produced by pass 3 Test12= 1.02D-14 1.45D-09 XBig12= 9.22D-05 1.15D-03. 66 vectors produced by pass 4 Test12= 1.02D-14 1.45D-09 XBig12= 9.59D-08 3.35D-05. 30 vectors produced by pass 5 Test12= 1.02D-14 1.45D-09 XBig12= 7.69D-11 1.04D-06. 6 vectors produced by pass 6 Test12= 1.02D-14 1.45D-09 XBig12= 6.14D-14 2.34D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 366 with 69 vectors. Isotropic polarizability for W= 0.000000 87.88 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18367 -10.16069 -10.15967 -10.15549 -10.15450 Alpha occ. eigenvalues -- -10.15391 -6.74235 -0.82628 -0.74264 -0.68678 Alpha occ. eigenvalues -- -0.68571 -0.63021 -0.54258 -0.48648 -0.46718 Alpha occ. eigenvalues -- -0.44411 -0.43195 -0.42343 -0.40054 -0.38972 Alpha occ. eigenvalues -- -0.38049 -0.36702 -0.36166 -0.34244 -0.34005 Alpha occ. eigenvalues -- -0.32116 -0.30611 -0.29676 Alpha virt. eigenvalues -- -0.05561 -0.00097 0.01749 0.02261 0.02291 Alpha virt. eigenvalues -- 0.03766 0.04424 0.04774 0.05217 0.05574 Alpha virt. eigenvalues -- 0.07425 0.07494 0.07877 0.08001 0.08761 Alpha virt. eigenvalues -- 0.09289 0.09473 0.10900 0.12204 0.12408 Alpha virt. eigenvalues -- 0.12511 0.12972 0.13329 0.14435 0.15978 Alpha virt. eigenvalues -- 0.16387 0.17378 0.17680 0.18139 0.19270 Alpha virt. eigenvalues -- 0.19927 0.20807 0.21068 0.21860 0.22513 Alpha virt. eigenvalues -- 0.23579 0.24039 0.24395 0.24753 0.25150 Alpha virt. eigenvalues -- 0.25576 0.26404 0.27153 0.27805 0.28295 Alpha virt. eigenvalues -- 0.29753 0.30360 0.30767 0.31309 0.36461 Alpha virt. eigenvalues -- 0.38544 0.38891 0.40928 0.42222 0.42734 Alpha virt. eigenvalues -- 0.43751 0.44877 0.45450 0.46111 0.48332 Alpha virt. eigenvalues -- 0.49533 0.50598 0.50885 0.52080 0.52817 Alpha virt. eigenvalues -- 0.53385 0.55094 0.56107 0.57831 0.59034 Alpha virt. eigenvalues -- 0.59243 0.59663 0.60028 0.61129 0.62743 Alpha virt. eigenvalues -- 0.63744 0.64125 0.64695 0.64986 0.66027 Alpha virt. eigenvalues -- 0.67264 0.68703 0.70440 0.71195 0.72926 Alpha virt. eigenvalues -- 0.74689 0.75427 0.75536 0.76538 0.77743 Alpha virt. eigenvalues -- 0.81144 0.82360 0.83772 0.84619 0.87094 Alpha virt. eigenvalues -- 0.90171 0.91535 0.92452 0.97895 0.98529 Alpha virt. eigenvalues -- 1.00616 1.00975 1.04632 1.06639 1.07127 Alpha virt. eigenvalues -- 1.09361 1.12867 1.13991 1.16101 1.16549 Alpha virt. eigenvalues -- 1.20597 1.22173 1.22986 1.24054 1.24862 Alpha virt. eigenvalues -- 1.26005 1.27238 1.28373 1.31668 1.37620 Alpha virt. eigenvalues -- 1.38559 1.39643 1.42063 1.44722 1.49031 Alpha virt. eigenvalues -- 1.49260 1.50954 1.51508 1.52560 1.55823 Alpha virt. eigenvalues -- 1.57206 1.58631 1.64288 1.73501 1.75545 Alpha virt. eigenvalues -- 1.81392 1.83386 1.84571 1.87722 1.88131 Alpha virt. eigenvalues -- 1.89031 1.90495 1.91666 1.92656 1.95958 Alpha virt. eigenvalues -- 1.96969 1.99722 2.00850 2.01309 2.03108 Alpha virt. eigenvalues -- 2.06083 2.10279 2.13930 2.16165 2.19334 Alpha virt. eigenvalues -- 2.20930 2.22453 2.24168 2.25352 2.27474 Alpha virt. eigenvalues -- 2.29832 2.31359 2.33135 2.33528 2.35256 Alpha virt. eigenvalues -- 2.37534 2.38055 2.39262 2.39768 2.41242 Alpha virt. eigenvalues -- 2.41503 2.42569 2.43137 2.46713 2.48672 Alpha virt. eigenvalues -- 2.49479 2.50995 2.53382 2.56597 2.65655 Alpha virt. eigenvalues -- 2.69275 2.69670 2.72287 2.73101 2.75625 Alpha virt. eigenvalues -- 2.78309 2.78655 2.79127 2.82564 2.86435 Alpha virt. eigenvalues -- 2.91871 2.93243 2.97491 3.01851 3.03756 Alpha virt. eigenvalues -- 3.08925 3.17125 3.18378 3.18799 3.22502 Alpha virt. eigenvalues -- 3.23560 3.24113 3.26682 3.29332 3.30611 Alpha virt. eigenvalues -- 3.33437 3.35202 3.40952 3.47641 3.47799 Alpha virt. eigenvalues -- 3.53316 3.54325 3.57090 3.59149 3.59729 Alpha virt. eigenvalues -- 3.60974 3.62399 3.66255 3.67570 3.68512 Alpha virt. eigenvalues -- 3.70218 3.71671 3.73758 3.76488 3.85101 Alpha virt. eigenvalues -- 3.88677 3.92180 3.95109 3.98320 4.01110 Alpha virt. eigenvalues -- 4.08957 4.16368 4.22897 4.23580 4.23935 Alpha virt. eigenvalues -- 4.26386 4.27747 4.29930 4.35414 4.35913 Alpha virt. eigenvalues -- 4.42159 4.50537 4.51086 4.54204 14.71451 Alpha virt. eigenvalues -- 23.77912 23.90612 24.01078 24.03463 24.07129 Alpha virt. eigenvalues -- 24.08717 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.214488 0.132458 0.069851 0.023862 0.000310 0.003395 2 C 0.132458 5.638467 -0.083782 -0.028642 0.027206 -0.021027 3 C 0.069851 -0.083782 5.082474 0.276130 -0.019655 -0.011269 4 C 0.023862 -0.028642 0.276130 5.283196 0.416508 0.398454 5 H 0.000310 0.027206 -0.019655 0.416508 0.559442 -0.029140 6 H 0.003395 -0.021027 -0.011269 0.398454 -0.029140 0.560673 7 H -0.003775 -0.005591 -0.007340 0.380535 -0.030176 -0.031349 8 C -0.086007 0.114568 0.053303 -0.131842 -0.024200 -0.014860 9 H 0.000296 0.025004 -0.020866 -0.018493 0.002634 -0.000041 10 H 0.002385 -0.034398 0.015881 0.026755 -0.000037 -0.000091 11 H -0.002638 -0.004086 -0.035072 -0.017459 -0.000163 0.001730 12 C -0.017886 0.002370 0.138099 -0.062457 -0.021294 0.026002 13 H 0.003416 0.025385 -0.020535 -0.014856 0.001767 -0.000021 14 H 0.008052 -0.028683 -0.026154 -0.013260 -0.000056 0.000069 15 H -0.014695 0.002607 -0.010861 0.018558 -0.000005 -0.000438 16 B -0.024061 0.221959 0.048592 -0.021958 0.000327 -0.000365 17 H -0.010070 -0.085405 0.028726 -0.009547 0.000001 -0.000731 18 H 0.014811 -0.096252 0.003337 0.000257 0.000024 0.000106 19 H -0.038741 0.354976 0.003076 0.003991 -0.000374 -0.000081 20 H 0.440081 -0.049697 -0.015017 -0.003052 -0.000022 0.000041 21 H 0.403827 -0.033661 0.019406 -0.007943 -0.000190 0.000028 22 H 0.430403 -0.063952 0.010091 0.002905 0.000029 -0.000022 7 8 9 10 11 12 1 C -0.003775 -0.086007 0.000296 0.002385 -0.002638 -0.017886 2 C -0.005591 0.114568 0.025004 -0.034398 -0.004086 0.002370 3 C -0.007340 0.053303 -0.020866 0.015881 -0.035072 0.138099 4 C 0.380535 -0.131842 -0.018493 0.026755 -0.017459 -0.062457 5 H -0.030176 -0.024200 0.002634 -0.000037 -0.000163 -0.021294 6 H -0.031349 -0.014860 -0.000041 -0.000091 0.001730 0.026002 7 H 0.569072 0.028501 0.000047 -0.000465 -0.000086 -0.013152 8 C 0.028501 5.441946 0.409471 0.378176 0.414368 -0.022284 9 H 0.000047 0.409471 0.561482 -0.029668 -0.029707 -0.020210 10 H -0.000465 0.378176 -0.029668 0.568254 -0.031011 -0.014886 11 H -0.000086 0.414368 -0.029707 -0.031011 0.558161 0.024375 12 C -0.013152 -0.022284 -0.020210 -0.014886 0.024375 5.303940 13 H 0.000038 -0.019404 0.002072 -0.000184 0.000197 0.403617 14 H 0.001675 0.020910 0.000095 0.000021 -0.000454 0.419594 15 H -0.000104 -0.013332 -0.000036 0.001185 -0.000121 0.395137 16 B -0.002011 -0.041187 0.000476 -0.000720 0.000054 -0.014638 17 H 0.000268 -0.001368 0.000159 0.000294 -0.001505 -0.003684 18 H -0.000041 0.000679 0.000013 -0.000072 0.000045 -0.000055 19 H -0.000276 -0.003247 0.000082 0.003247 -0.001070 -0.024164 20 H -0.000237 -0.001605 -0.000013 0.000020 0.000022 0.009777 21 H -0.000991 0.003162 0.000001 0.000015 -0.000007 -0.013294 22 H 0.000011 -0.000109 0.000019 -0.000021 -0.000021 0.001024 13 14 15 16 17 18 1 C 0.003416 0.008052 -0.014695 -0.024061 -0.010070 0.014811 2 C 0.025385 -0.028683 0.002607 0.221959 -0.085405 -0.096252 3 C -0.020535 -0.026154 -0.010861 0.048592 0.028726 0.003337 4 C -0.014856 -0.013260 0.018558 -0.021958 -0.009547 0.000257 5 H 0.001767 -0.000056 -0.000005 0.000327 0.000001 0.000024 6 H -0.000021 0.000069 -0.000438 -0.000365 -0.000731 0.000106 7 H 0.000038 0.001675 -0.000104 -0.002011 0.000268 -0.000041 8 C -0.019404 0.020910 -0.013332 -0.041187 -0.001368 0.000679 9 H 0.002072 0.000095 -0.000036 0.000476 0.000159 0.000013 10 H -0.000184 0.000021 0.001185 -0.000720 0.000294 -0.000072 11 H 0.000197 -0.000454 -0.000121 0.000054 -0.001505 0.000045 12 C 0.403617 0.419594 0.395137 -0.014638 -0.003684 -0.000055 13 H 0.560651 -0.030242 -0.029589 -0.000462 -0.000001 0.000011 14 H -0.030242 0.569000 -0.032280 -0.001838 0.000013 -0.000006 15 H -0.029589 -0.032280 0.563110 0.000644 0.000032 -0.000011 16 B -0.000462 -0.001838 0.000644 3.855383 0.466432 0.470184 17 H -0.000001 0.000013 0.000032 0.466432 0.658529 -0.018978 18 H 0.000011 -0.000006 -0.000011 0.470184 -0.018978 0.651721 19 H 0.000005 -0.000328 0.002023 -0.019178 0.004636 0.000471 20 H 0.000243 -0.003669 -0.000433 0.005462 -0.000264 0.000134 21 H -0.000063 -0.000612 0.000203 -0.005970 0.000205 0.000468 22 H 0.000008 0.000289 -0.000133 -0.007026 0.000419 0.001190 19 20 21 22 1 C -0.038741 0.440081 0.403827 0.430403 2 C 0.354976 -0.049697 -0.033661 -0.063952 3 C 0.003076 -0.015017 0.019406 0.010091 4 C 0.003991 -0.003052 -0.007943 0.002905 5 H -0.000374 -0.000022 -0.000190 0.000029 6 H -0.000081 0.000041 0.000028 -0.000022 7 H -0.000276 -0.000237 -0.000991 0.000011 8 C -0.003247 -0.001605 0.003162 -0.000109 9 H 0.000082 -0.000013 0.000001 0.000019 10 H 0.003247 0.000020 0.000015 -0.000021 11 H -0.001070 0.000022 -0.000007 -0.000021 12 C -0.024164 0.009777 -0.013294 0.001024 13 H 0.000005 0.000243 -0.000063 0.000008 14 H -0.000328 -0.003669 -0.000612 0.000289 15 H 0.002023 -0.000433 0.000203 -0.000133 16 B -0.019178 0.005462 -0.005970 -0.007026 17 H 0.004636 -0.000264 0.000205 0.000419 18 H 0.000471 0.000134 0.000468 0.001190 19 H 0.604075 -0.012670 0.008259 -0.004114 20 H -0.012670 0.578754 -0.036873 -0.029691 21 H 0.008259 -0.036873 0.572962 -0.027654 22 H -0.004114 -0.029691 -0.027654 0.558437 Mulliken charges: 1 1 C -0.549761 2 C -0.009823 3 C 0.501588 4 C -0.501642 5 H 0.117063 6 H 0.118937 7 H 0.115447 8 C -0.505636 9 H 0.117181 10 H 0.115320 11 H 0.124449 12 C -0.495931 13 H 0.117949 14 H 0.117867 15 H 0.118539 16 B 0.069899 17 H -0.028160 18 H -0.028035 19 H 0.119402 20 H 0.118709 21 H 0.118721 22 H 0.127920 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.184412 2 C 0.109579 3 C 0.501588 4 C -0.150195 8 C -0.148686 12 C -0.141576 16 B 0.013703 APT charges: 1 1 C 0.072761 2 C -0.176948 3 C 0.138561 4 C 0.028028 5 H -0.023528 6 H -0.019058 7 H -0.020074 8 C 0.027812 9 H -0.027282 10 H -0.026056 11 H -0.008591 12 C 0.029375 13 H -0.027806 14 H -0.018674 15 H -0.025456 16 B 0.545254 17 H -0.179351 18 H -0.198716 19 H -0.028369 20 H -0.025679 21 H -0.017827 22 H -0.018376 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.010879 2 C -0.205317 3 C 0.138561 4 C -0.034632 8 C -0.034116 12 C -0.042561 16 B 0.167186 Electronic spatial extent (au): = 876.8547 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2586 Y= -0.4963 Z= -0.1897 Tot= 0.5909 Quadrupole moment (field-independent basis, Debye-Ang): XX= -50.7734 YY= -51.3420 ZZ= -48.0983 XY= 1.1256 XZ= 0.2308 YZ= -0.4039 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.7022 YY= -1.2707 ZZ= 1.9729 XY= 1.1256 XZ= 0.2308 YZ= -0.4039 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 15.2372 YYY= -11.9823 ZZZ= -2.5725 XYY= 5.0036 XXY= -6.1615 XXZ= 1.2597 XZZ= -0.4141 YZZ= -1.9297 YYZ= -0.1129 XYZ= 0.4546 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -633.4674 YYYY= -450.5416 ZZZZ= -257.6926 XXXY= 22.0700 XXXZ= 4.0517 YYYX= 22.3752 YYYZ= -2.3467 ZZZX= -2.4111 ZZZY= -1.0274 XXYY= -191.8991 XXZZ= -146.9935 YYZZ= -113.9453 XXYZ= 0.4023 YYXZ= 2.3496 ZZXY= 2.2892 N-N= 3.201574429539D+02 E-N=-1.246891055672D+03 KE= 2.612046669874D+02 Exact polarizability: 94.178 -0.983 89.746 0.133 0.654 79.716 Approx polarizability: 122.240 -0.553 121.361 0.372 0.970 117.719 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 --- -11.3516 -9.0979 -0.0002 0.0004 0.0005 4.6414 Low frequencies --- 70.9740 134.8414 206.0614 Diagonal vibrational polarizability: 4.4272073 2.4495602 2.6508062 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 -- 70.9701 134.8406 206.0605 Red. masses -- 2.0056 1.2764 1.0395 Frc consts -- 0.0060 0.0137 0.0260 IR Inten -- 0.3090 0.7803 0.2348 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.06 0.18 -0.03 0.03 -0.03 0.02 -0.01 0.01 2 6 0.02 -0.03 -0.03 0.02 0.00 -0.06 0.00 0.00 -0.01 3 6 0.00 -0.01 -0.00 0.00 -0.01 -0.01 -0.00 -0.00 0.01 4 6 -0.01 -0.10 0.00 0.00 0.03 -0.01 0.01 0.01 0.00 5 1 0.00 -0.01 -0.01 -0.00 0.02 -0.01 0.02 0.12 -0.02 6 1 -0.11 -0.16 0.08 0.02 0.04 -0.03 -0.09 -0.03 0.02 7 1 0.07 -0.20 -0.05 -0.01 0.05 0.00 0.11 -0.06 0.01 8 6 -0.02 0.05 0.07 -0.02 -0.01 -0.05 -0.01 0.00 0.01 9 1 -0.01 0.04 0.04 -0.03 0.11 0.04 0.01 -0.05 -0.07 10 1 -0.04 0.15 0.07 0.06 -0.12 -0.04 -0.09 0.06 0.01 11 1 -0.01 0.03 0.17 -0.13 -0.01 -0.16 0.04 -0.00 0.08 12 6 0.04 0.03 -0.09 0.02 -0.02 0.04 -0.02 -0.01 0.01 13 1 0.04 0.04 -0.08 0.02 0.01 0.01 -0.04 -0.08 0.14 14 1 0.05 -0.02 -0.16 0.05 0.00 0.09 -0.14 -0.00 -0.08 15 1 0.06 0.10 -0.11 -0.01 -0.07 0.05 0.10 0.05 -0.02 16 5 0.01 0.00 -0.16 0.01 -0.04 0.11 0.00 0.01 -0.04 17 1 -0.06 -0.05 0.14 -0.07 -0.21 0.78 -0.04 -0.06 0.22 18 1 0.05 0.06 -0.50 0.07 0.10 -0.36 0.04 0.08 -0.33 19 1 0.02 -0.23 -0.04 0.04 -0.06 -0.05 -0.00 -0.02 -0.01 20 1 0.02 -0.05 0.43 0.03 -0.00 0.08 -0.23 0.08 -0.36 21 1 -0.14 0.32 0.22 -0.14 0.12 -0.02 0.43 -0.29 -0.03 22 1 0.00 -0.02 0.03 0.01 0.00 -0.16 -0.08 0.15 0.45 4 5 6 A A A Frequencies -- 216.2302 231.8203 266.3207 Red. masses -- 1.2649 1.6755 1.1125 Frc consts -- 0.0348 0.0531 0.0465 IR Inten -- 0.1268 0.1387 0.0493 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.02 0.00 -0.04 -0.01 -0.10 -0.03 0.01 -0.02 2 6 0.00 0.02 0.03 0.00 0.00 0.06 -0.01 0.01 0.03 3 6 0.00 0.01 0.02 0.01 -0.00 0.06 -0.00 -0.01 0.02 4 6 0.06 -0.02 0.02 0.16 0.00 0.04 0.04 -0.04 0.02 5 1 0.03 -0.37 0.00 0.21 0.11 -0.10 0.10 0.32 -0.06 6 1 0.39 0.10 -0.00 0.10 -0.04 0.10 -0.29 -0.18 0.12 7 1 -0.19 0.18 0.05 0.32 -0.07 0.10 0.35 -0.28 -0.01 8 6 0.02 0.01 0.04 -0.06 0.01 -0.00 -0.04 -0.00 -0.01 9 1 -0.02 0.15 0.24 0.00 -0.15 -0.33 -0.08 0.26 0.27 10 1 0.22 -0.13 0.03 -0.40 0.20 0.01 0.25 -0.27 -0.02 11 1 -0.14 0.01 -0.14 0.13 -0.00 0.26 -0.30 -0.00 -0.33 12 6 -0.07 0.00 -0.03 -0.04 -0.01 0.04 0.01 0.00 0.01 13 1 -0.02 0.05 -0.33 -0.02 -0.02 -0.04 0.02 0.04 -0.06 14 1 0.11 0.02 0.16 -0.00 0.01 0.10 0.07 -0.00 0.05 15 1 -0.36 -0.08 0.03 -0.12 -0.04 0.06 -0.05 -0.02 0.02 16 5 -0.06 0.01 -0.07 -0.04 0.01 -0.07 0.02 0.03 -0.02 17 1 -0.14 0.02 0.02 -0.09 0.02 -0.00 0.04 0.06 -0.13 18 1 -0.04 -0.03 -0.27 -0.01 0.01 -0.28 0.01 0.03 0.01 19 1 0.02 0.01 0.02 0.07 0.05 0.06 0.01 0.04 0.03 20 1 0.03 0.02 -0.09 0.07 -0.00 -0.03 -0.05 0.03 -0.07 21 1 0.13 -0.10 -0.01 -0.26 -0.00 -0.10 -0.02 -0.04 -0.03 22 1 0.02 -0.02 0.09 0.02 -0.02 -0.32 -0.02 0.05 -0.01 7 8 9 A A A Frequencies -- 273.2695 291.3357 346.6602 Red. masses -- 1.4133 1.5826 2.2997 Frc consts -- 0.0622 0.0791 0.1628 IR Inten -- 0.0237 0.0166 0.0301 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.01 -0.02 -0.01 -0.02 -0.01 -0.13 -0.05 -0.01 2 6 -0.01 -0.03 0.04 0.00 -0.03 0.00 -0.01 -0.11 -0.01 3 6 0.00 -0.02 0.02 -0.01 -0.02 0.00 -0.00 -0.04 0.01 4 6 0.06 -0.03 0.01 -0.08 -0.03 0.01 0.05 0.18 -0.01 5 1 0.03 -0.36 -0.00 -0.10 -0.10 0.08 0.07 0.32 -0.05 6 1 0.38 0.09 -0.01 -0.04 -0.01 -0.00 0.01 0.25 -0.22 7 1 -0.18 0.17 0.05 -0.16 -0.00 -0.03 0.12 0.27 0.19 8 6 -0.09 0.02 -0.02 -0.11 0.04 -0.02 0.03 0.03 0.13 9 1 -0.09 0.18 0.04 -0.07 0.04 -0.19 -0.01 0.03 0.29 10 1 -0.02 -0.10 -0.02 -0.27 0.11 -0.01 0.19 0.12 0.11 11 1 -0.23 0.00 -0.14 -0.08 0.01 0.09 -0.03 -0.01 0.18 12 6 0.09 0.02 0.01 0.07 0.00 0.02 -0.04 -0.01 -0.11 13 1 0.04 -0.02 0.35 0.13 0.21 -0.33 -0.02 -0.06 -0.25 14 1 -0.10 -0.04 -0.23 0.38 0.02 0.32 -0.01 -0.04 -0.14 15 1 0.42 0.17 -0.06 -0.27 -0.21 0.11 -0.18 0.10 -0.10 16 5 0.04 0.01 -0.03 0.15 0.05 -0.01 0.11 -0.07 -0.00 17 1 0.08 0.01 -0.11 0.28 -0.02 -0.04 0.23 -0.14 -0.02 18 1 0.05 0.05 -0.02 0.17 0.21 0.01 0.12 0.06 0.06 19 1 0.00 -0.01 0.04 -0.00 -0.02 0.00 0.02 -0.13 -0.01 20 1 -0.17 0.01 -0.07 -0.06 0.01 -0.11 -0.24 -0.09 -0.03 21 1 -0.10 -0.05 -0.03 0.08 -0.10 -0.02 -0.15 -0.07 -0.01 22 1 -0.08 0.11 -0.00 -0.03 0.03 0.09 -0.11 0.08 -0.01 10 11 12 A A A Frequencies -- 356.3402 379.0107 431.4247 Red. masses -- 1.9169 2.1213 2.0392 Frc consts -- 0.1434 0.1795 0.2236 IR Inten -- 0.3317 0.0649 0.7994 Atom AN X Y Z X Y Z X Y Z 1 6 0.12 -0.10 -0.01 -0.10 0.02 -0.01 0.02 0.12 -0.01 2 6 0.00 0.00 0.09 -0.02 0.01 0.09 0.15 -0.01 -0.01 3 6 -0.02 0.01 0.06 0.01 -0.01 0.05 0.10 -0.02 0.07 4 6 -0.06 0.04 0.07 -0.04 0.03 0.06 -0.05 0.02 0.10 5 1 -0.08 0.06 0.13 -0.06 0.07 0.14 -0.09 0.05 0.27 6 1 -0.10 0.05 0.02 -0.10 0.03 -0.00 -0.13 0.03 0.01 7 1 -0.09 0.06 0.06 -0.07 0.04 0.05 -0.12 0.03 0.05 8 6 -0.04 -0.05 -0.05 0.09 -0.14 -0.06 -0.07 0.02 -0.05 9 1 -0.03 -0.02 -0.08 0.09 -0.31 -0.14 -0.02 0.21 -0.22 10 1 -0.08 -0.20 -0.03 -0.01 -0.23 -0.04 -0.24 -0.06 -0.03 11 1 -0.03 -0.02 -0.17 0.28 -0.05 -0.12 -0.19 -0.01 -0.08 12 6 -0.09 0.04 -0.09 0.14 0.08 -0.09 -0.05 -0.04 -0.06 13 1 -0.11 -0.10 0.02 0.18 0.29 -0.28 -0.04 -0.23 -0.17 14 1 -0.22 -0.04 -0.33 0.39 -0.07 -0.11 -0.14 -0.04 -0.12 15 1 0.02 0.30 -0.14 0.01 0.16 -0.08 -0.18 0.11 -0.06 16 5 0.10 0.07 -0.02 -0.09 -0.00 0.00 0.00 -0.11 -0.00 17 1 0.18 -0.02 0.08 -0.16 0.03 0.04 -0.19 0.03 -0.10 18 1 0.14 0.25 -0.27 -0.07 -0.05 -0.18 -0.04 -0.39 0.16 19 1 0.01 0.04 0.09 -0.03 0.06 0.09 0.23 -0.03 -0.01 20 1 0.35 -0.05 0.08 -0.18 0.05 -0.12 -0.17 0.05 -0.02 21 1 -0.05 -0.07 -0.00 -0.09 -0.11 -0.03 0.02 0.12 -0.01 22 1 0.14 -0.29 -0.21 -0.09 0.14 0.04 0.04 0.31 0.03 13 14 15 A A A Frequencies -- 451.2215 490.3073 649.9997 Red. masses -- 2.5476 2.3614 2.8781 Frc consts -- 0.3056 0.3345 0.7164 IR Inten -- 0.1655 0.7630 0.9336 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 -0.07 0.01 -0.07 -0.05 0.02 -0.07 -0.10 0.01 2 6 -0.00 -0.09 -0.05 0.03 -0.01 0.22 -0.11 0.02 -0.13 3 6 0.01 0.15 0.03 0.11 0.02 -0.08 0.12 -0.01 0.03 4 6 0.01 -0.07 0.06 -0.07 -0.01 -0.09 0.03 0.01 0.17 5 1 0.01 -0.20 0.03 -0.13 0.02 0.17 0.00 0.03 0.31 6 1 0.05 -0.15 0.32 -0.21 -0.04 -0.15 -0.03 0.01 0.12 7 1 -0.01 -0.19 -0.14 -0.19 -0.04 -0.25 -0.03 0.02 0.12 8 6 0.11 0.06 -0.10 0.08 0.13 -0.05 0.08 0.10 -0.06 9 1 0.10 -0.07 -0.12 0.08 0.20 -0.01 0.12 0.26 -0.18 10 1 0.08 -0.09 -0.09 0.13 0.21 -0.06 -0.03 0.08 -0.05 11 1 0.27 0.16 -0.24 -0.01 0.08 0.02 -0.04 0.07 -0.06 12 6 -0.10 0.17 0.06 -0.00 -0.08 0.01 0.06 -0.15 -0.05 13 1 -0.10 0.03 0.01 -0.01 -0.22 0.05 0.07 -0.31 -0.12 14 1 -0.18 0.24 0.11 -0.14 0.06 0.11 -0.02 -0.12 -0.07 15 1 -0.19 0.15 0.08 -0.00 -0.20 0.03 -0.03 -0.08 -0.05 16 5 0.07 -0.11 -0.02 0.00 0.00 0.01 -0.11 0.16 -0.00 17 1 0.22 -0.21 0.02 -0.10 0.08 -0.03 0.07 0.02 0.10 18 1 0.07 0.04 0.10 0.04 -0.04 -0.37 -0.13 0.40 0.24 19 1 0.06 -0.20 -0.05 -0.16 0.14 0.22 0.04 -0.21 -0.13 20 1 -0.22 -0.12 0.00 -0.07 -0.01 -0.07 0.01 -0.08 0.04 21 1 -0.10 -0.06 0.01 -0.28 -0.21 -0.01 0.05 -0.04 0.02 22 1 -0.08 0.07 0.03 0.00 0.08 -0.15 -0.13 -0.26 0.08 16 17 18 A A A Frequencies -- 792.8141 847.0067 878.2642 Red. masses -- 2.0695 1.5890 1.3379 Frc consts -- 0.7664 0.6716 0.6081 IR Inten -- 2.5263 6.4901 5.4704 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.10 0.03 0.05 0.06 -0.02 -0.06 -0.05 -0.03 2 6 0.09 -0.00 -0.04 -0.04 -0.02 0.04 -0.03 0.02 -0.05 3 6 0.09 -0.01 0.03 0.09 0.00 0.04 0.08 -0.02 -0.01 4 6 0.01 -0.01 -0.13 0.02 -0.01 -0.09 0.02 -0.01 -0.00 5 1 -0.03 0.00 0.02 -0.03 0.01 0.11 -0.01 0.02 0.13 6 1 -0.07 -0.02 -0.18 -0.08 -0.02 -0.15 -0.05 -0.00 -0.08 7 1 -0.07 -0.01 -0.21 -0.08 -0.01 -0.20 -0.04 0.01 -0.04 8 6 -0.03 -0.09 0.06 -0.02 -0.05 0.04 -0.00 -0.05 0.02 9 1 -0.00 0.04 -0.03 0.01 0.06 -0.04 0.03 0.09 -0.06 10 1 -0.14 -0.11 0.07 -0.11 -0.09 0.05 -0.09 -0.03 0.03 11 1 -0.14 -0.13 0.07 -0.10 -0.07 0.03 -0.12 -0.10 0.06 12 6 -0.02 0.10 0.04 0.01 0.03 0.02 0.00 0.07 0.02 13 1 -0.01 -0.03 -0.03 0.02 -0.09 -0.04 0.00 -0.08 -0.03 14 1 -0.10 0.14 0.03 -0.07 0.07 0.01 -0.10 0.13 0.04 15 1 -0.12 0.17 0.05 -0.08 0.09 0.03 -0.09 0.09 0.04 16 5 -0.02 0.16 0.00 -0.13 -0.06 -0.02 0.04 -0.01 0.04 17 1 -0.29 0.28 0.17 0.45 -0.39 -0.08 -0.09 0.13 -0.13 18 1 -0.06 -0.07 0.22 -0.09 0.59 0.07 0.06 -0.14 -0.25 19 1 0.27 -0.48 -0.04 0.07 0.06 0.04 -0.11 0.58 -0.03 20 1 -0.09 -0.06 -0.07 -0.05 0.00 0.02 -0.05 -0.18 0.23 21 1 -0.16 -0.23 0.01 0.03 0.12 -0.01 0.22 0.29 0.03 22 1 0.00 0.01 -0.06 0.05 0.12 0.01 -0.16 -0.24 0.21 19 20 21 A A A Frequencies -- 928.5144 930.2188 945.5749 Red. masses -- 1.7760 1.7513 1.5122 Frc consts -- 0.9021 0.8929 0.7966 IR Inten -- 0.5472 0.2758 11.6624 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 -0.02 0.00 -0.02 0.00 -0.06 0.08 0.03 2 6 0.02 -0.00 0.00 0.01 0.00 -0.01 -0.10 0.06 0.00 3 6 -0.05 0.01 0.14 0.01 0.15 -0.02 0.05 0.01 0.03 4 6 -0.08 -0.01 -0.13 0.00 0.09 -0.00 0.01 0.03 -0.04 5 1 0.01 -0.05 -0.48 -0.02 -0.15 -0.03 -0.01 -0.06 0.03 6 1 0.12 0.01 -0.01 0.04 -0.06 0.43 -0.02 -0.04 0.10 7 1 0.11 -0.03 0.03 -0.02 -0.14 -0.35 -0.04 -0.06 -0.21 8 6 0.05 0.09 0.03 -0.11 -0.04 0.07 0.02 -0.02 0.01 9 1 0.11 0.10 -0.21 -0.16 -0.35 0.16 0.04 0.11 -0.04 10 1 -0.17 -0.24 0.07 0.01 -0.20 0.07 -0.06 0.01 0.02 11 1 0.13 0.20 -0.25 0.18 0.09 -0.08 -0.10 -0.07 0.06 12 6 0.03 -0.08 0.05 0.10 -0.08 -0.05 0.02 -0.01 0.04 13 1 0.06 -0.11 -0.16 0.09 -0.43 -0.09 0.04 -0.11 -0.11 14 1 0.09 -0.29 -0.21 -0.17 0.13 0.04 0.00 -0.09 -0.10 15 1 -0.12 0.30 0.02 -0.07 -0.16 -0.01 -0.09 0.21 0.02 16 5 0.00 0.01 0.02 0.01 0.01 0.01 0.07 -0.08 -0.06 17 1 -0.02 0.04 -0.04 -0.02 0.03 -0.01 0.02 -0.11 0.12 18 1 0.01 -0.01 -0.06 0.01 -0.03 -0.04 0.04 -0.29 0.13 19 1 0.17 0.14 0.01 -0.04 0.08 -0.01 -0.18 -0.16 -0.00 20 1 -0.06 -0.10 0.10 -0.08 -0.07 0.03 0.43 0.37 -0.19 21 1 0.08 0.12 0.01 -0.03 0.02 0.01 0.05 -0.24 -0.03 22 1 -0.04 -0.03 0.08 0.01 0.05 0.00 -0.11 -0.37 -0.03 22 23 24 A A A Frequencies -- 961.7215 1003.7269 1021.6558 Red. masses -- 1.2207 1.2807 1.6722 Frc consts -- 0.6652 0.7602 1.0284 IR Inten -- 1.4887 3.3267 1.6934 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.02 -0.01 -0.05 -0.01 -0.03 -0.04 -0.08 0.04 2 6 0.02 -0.02 -0.00 0.02 0.03 0.05 0.07 0.12 -0.01 3 6 -0.01 -0.01 -0.01 -0.03 0.01 0.05 0.00 0.07 -0.02 4 6 0.00 0.07 0.00 0.07 -0.00 -0.04 -0.01 0.05 0.01 5 1 -0.02 -0.15 -0.00 -0.03 0.02 0.34 0.00 -0.05 -0.09 6 1 0.01 -0.06 0.37 -0.16 -0.04 -0.16 0.04 -0.01 0.20 7 1 -0.01 -0.13 -0.30 -0.15 0.01 -0.23 0.02 -0.06 -0.10 8 6 0.01 -0.04 -0.07 -0.04 0.04 -0.02 0.05 -0.05 0.07 9 1 -0.03 0.09 0.14 -0.10 -0.22 0.14 0.14 0.29 -0.23 10 1 0.18 0.37 -0.11 0.15 0.03 -0.04 -0.30 -0.15 0.10 11 1 -0.17 -0.20 0.27 0.19 0.12 -0.04 -0.24 -0.12 -0.01 12 6 -0.02 -0.03 0.06 -0.04 -0.04 -0.01 -0.06 -0.04 -0.07 13 1 0.01 0.14 -0.11 -0.04 0.21 0.09 -0.08 0.37 0.18 14 1 0.15 -0.30 -0.21 0.13 -0.13 -0.01 0.19 -0.10 0.06 15 1 -0.05 0.34 0.01 0.13 -0.08 -0.03 0.27 -0.29 -0.08 16 5 -0.02 0.02 0.02 0.01 -0.00 -0.04 -0.00 -0.04 -0.05 17 1 -0.00 0.03 -0.05 0.01 -0.07 0.15 0.14 -0.17 0.07 18 1 -0.01 0.08 -0.04 -0.02 -0.06 0.16 -0.01 0.01 0.11 19 1 0.03 0.05 0.00 0.48 0.05 0.04 0.00 0.18 -0.01 20 1 -0.12 -0.10 0.05 0.06 -0.04 0.12 -0.09 -0.08 0.01 21 1 -0.01 0.07 0.01 0.19 0.15 -0.00 -0.11 -0.10 0.03 22 1 0.03 0.11 0.01 -0.14 -0.22 0.16 -0.01 0.02 -0.00 25 26 27 A A A Frequencies -- 1066.9998 1096.0343 1102.3572 Red. masses -- 1.5305 1.7653 1.4796 Frc consts -- 1.0266 1.2494 1.0593 IR Inten -- 10.3824 18.4260 5.5499 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.04 0.00 0.09 0.00 -0.07 -0.03 0.07 -0.06 2 6 -0.07 -0.07 -0.07 -0.14 -0.09 0.08 -0.02 -0.11 0.06 3 6 -0.00 0.02 0.02 -0.01 -0.00 0.00 -0.00 -0.01 0.02 4 6 0.08 0.02 -0.02 0.02 0.02 -0.01 -0.05 0.05 -0.01 5 1 -0.02 -0.01 0.36 -0.01 -0.03 0.07 -0.01 -0.10 -0.22 6 1 -0.14 -0.05 -0.03 -0.03 -0.02 0.05 0.09 -0.00 0.27 7 1 -0.14 -0.01 -0.30 -0.03 -0.02 -0.10 0.08 -0.08 -0.06 8 6 0.01 0.03 0.06 0.04 -0.00 0.03 0.05 -0.03 -0.00 9 1 0.06 0.03 -0.13 0.09 0.14 -0.12 0.08 0.18 -0.07 10 1 -0.15 -0.22 0.09 -0.11 -0.08 0.04 -0.06 0.06 -0.00 11 1 0.05 0.10 -0.16 -0.06 -0.01 -0.03 -0.15 -0.12 0.07 12 6 -0.06 -0.04 -0.00 -0.00 0.00 -0.01 -0.00 0.03 -0.07 13 1 -0.05 0.26 0.06 -0.00 0.01 0.02 -0.04 0.00 0.13 14 1 0.17 -0.19 -0.04 0.00 0.02 0.02 -0.05 0.19 0.15 15 1 0.13 -0.02 -0.04 0.01 -0.04 -0.00 0.10 -0.29 -0.04 16 5 0.02 0.00 0.11 0.05 0.07 -0.12 -0.00 0.01 0.06 17 1 -0.10 0.22 -0.31 -0.17 -0.01 0.50 -0.10 0.14 -0.14 18 1 0.06 0.00 -0.34 -0.03 -0.28 0.38 0.02 0.09 -0.12 19 1 -0.18 -0.20 -0.06 -0.22 0.06 0.06 0.39 -0.29 0.05 20 1 -0.01 0.05 -0.07 -0.21 -0.19 0.11 0.18 0.08 0.07 21 1 -0.06 -0.04 -0.01 0.04 0.31 -0.02 0.25 0.16 -0.04 22 1 0.08 0.13 -0.08 0.10 0.28 0.04 -0.12 -0.23 0.12 28 29 30 A A A Frequencies -- 1199.8353 1232.4242 1244.4699 Red. masses -- 1.8648 1.8969 1.4211 Frc consts -- 1.5817 1.6976 1.2967 IR Inten -- 8.3417 2.0232 8.3895 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.04 0.02 -0.02 -0.01 -0.09 0.00 -0.02 -0.04 2 6 -0.12 0.09 -0.02 0.00 0.03 0.06 0.02 0.07 0.03 3 6 -0.10 0.10 0.11 0.09 0.19 -0.07 -0.02 -0.11 -0.06 4 6 0.02 -0.05 -0.03 -0.03 -0.08 0.02 0.01 0.04 0.01 5 1 0.00 0.10 0.09 0.02 0.18 -0.08 -0.01 -0.08 0.05 6 1 -0.06 -0.00 -0.22 0.10 0.06 -0.21 -0.01 -0.02 0.15 7 1 -0.08 0.08 0.04 0.03 0.08 0.29 0.01 -0.04 -0.08 8 6 0.04 -0.06 -0.05 -0.03 -0.05 0.00 0.00 0.03 0.03 9 1 0.03 0.22 0.06 -0.06 -0.06 0.11 0.02 -0.01 -0.08 10 1 0.02 0.27 -0.07 -0.03 -0.00 0.01 -0.03 -0.08 0.03 11 1 -0.16 -0.18 0.17 -0.06 -0.08 0.09 0.06 0.09 -0.12 12 6 0.06 -0.01 -0.03 -0.03 -0.06 0.04 0.01 0.02 0.02 13 1 0.05 -0.23 -0.01 0.00 0.10 -0.10 0.01 -0.01 -0.02 14 1 -0.08 0.10 0.03 0.13 -0.22 -0.10 -0.06 0.05 -0.01 15 1 -0.03 -0.15 0.00 0.09 0.13 -0.02 -0.07 0.07 0.02 16 5 0.03 -0.01 0.04 0.01 -0.01 0.02 -0.05 0.07 0.04 17 1 0.19 -0.07 -0.13 -0.00 0.03 -0.06 0.54 -0.27 -0.09 18 1 0.04 -0.34 -0.21 0.03 -0.01 -0.06 -0.05 -0.51 -0.20 19 1 0.41 -0.10 -0.03 -0.27 -0.55 0.05 -0.06 -0.37 0.02 20 1 -0.16 -0.08 -0.03 -0.01 -0.13 0.15 -0.07 -0.11 0.09 21 1 -0.16 -0.00 0.02 0.19 0.28 -0.04 0.06 0.12 -0.02 22 1 0.10 0.22 -0.03 -0.09 -0.03 0.15 -0.04 -0.02 0.08 31 32 33 A A A Frequencies -- 1258.9956 1285.9971 1312.2357 Red. masses -- 2.4965 1.7296 2.2075 Frc consts -- 2.3315 1.6853 2.2396 IR Inten -- 5.2396 11.4710 33.2456 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.00 0.02 0.00 0.03 0.05 0.04 -0.06 -0.00 2 6 -0.11 0.02 -0.05 -0.06 -0.11 -0.00 -0.14 0.17 0.04 3 6 0.25 -0.05 0.15 0.06 0.07 -0.16 0.05 -0.10 -0.11 4 6 -0.09 0.02 -0.03 -0.02 -0.02 0.03 -0.02 0.03 0.02 5 1 -0.01 -0.05 -0.33 0.00 0.07 -0.01 -0.02 -0.06 0.01 6 1 0.18 0.06 0.08 0.08 0.02 0.02 0.07 0.01 0.16 7 1 0.16 -0.11 0.03 0.05 0.03 0.18 0.10 -0.05 0.04 8 6 -0.09 0.02 -0.05 -0.01 -0.01 0.04 -0.02 0.03 0.03 9 1 -0.14 -0.19 0.19 0.01 -0.03 -0.07 0.01 -0.11 -0.11 10 1 0.27 0.06 -0.08 -0.07 -0.10 0.05 0.04 -0.12 0.03 11 1 0.23 0.07 0.12 -0.03 0.00 -0.05 0.05 0.09 -0.11 12 6 -0.08 0.00 -0.06 -0.02 -0.02 0.05 0.00 0.01 0.03 13 1 -0.10 0.26 0.18 0.01 0.09 -0.12 0.02 0.02 -0.07 14 1 0.18 0.01 0.16 0.04 -0.14 -0.10 -0.05 0.01 -0.03 15 1 0.22 -0.14 -0.07 0.04 0.15 0.00 -0.03 0.12 0.02 16 5 0.00 0.03 0.01 -0.02 0.07 0.01 0.07 -0.13 -0.00 17 1 0.17 -0.07 -0.00 0.21 -0.09 0.05 -0.38 0.16 -0.07 18 1 -0.01 -0.29 -0.10 -0.04 -0.30 -0.08 0.11 0.34 0.01 19 1 -0.06 0.07 -0.04 0.65 0.36 -0.01 0.53 -0.26 0.01 20 1 -0.11 -0.03 -0.05 0.04 0.12 -0.10 -0.12 -0.09 -0.03 21 1 -0.14 -0.04 0.01 -0.08 -0.17 0.02 -0.11 0.14 0.03 22 1 0.06 0.08 -0.03 0.03 -0.04 -0.09 0.07 0.20 0.04 34 35 36 A A A Frequencies -- 1398.4895 1399.8114 1410.9907 Red. masses -- 1.2234 1.2229 1.1967 Frc consts -- 1.4098 1.4119 1.4038 IR Inten -- 8.2630 7.2274 8.1727 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.02 0.01 0.01 0.02 -0.00 -0.07 -0.09 0.03 2 6 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.01 -0.00 3 6 -0.00 -0.01 0.02 -0.00 0.02 0.01 0.01 0.00 0.00 4 6 -0.01 -0.01 -0.10 -0.01 -0.01 -0.05 -0.00 0.00 -0.00 5 1 -0.12 0.04 0.41 -0.05 0.07 0.20 -0.01 -0.03 0.01 6 1 0.10 -0.13 0.38 0.07 -0.07 0.20 -0.00 0.00 -0.01 7 1 0.16 0.17 0.35 0.05 0.10 0.18 0.03 -0.01 0.01 8 6 0.04 0.06 -0.04 -0.03 -0.04 0.02 -0.03 -0.03 0.02 9 1 -0.06 -0.27 0.23 0.03 0.21 -0.12 0.03 0.16 -0.12 10 1 -0.22 -0.28 0.02 0.13 0.20 -0.02 0.13 0.16 -0.01 11 1 -0.24 -0.13 0.23 0.18 0.08 -0.13 0.15 0.07 -0.12 12 6 0.00 0.00 -0.01 0.04 -0.10 -0.04 -0.01 0.01 -0.00 13 1 -0.01 -0.01 0.04 0.01 0.43 0.20 -0.01 -0.05 -0.00 14 1 0.02 0.01 0.02 -0.26 0.27 0.26 0.05 -0.01 0.02 15 1 -0.02 -0.00 -0.00 -0.23 0.40 -0.05 0.03 0.01 -0.01 16 5 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.01 0.01 0.00 17 1 0.02 -0.01 -0.00 -0.02 0.01 0.00 0.04 -0.01 -0.01 18 1 -0.01 -0.02 -0.00 0.00 0.02 0.01 -0.02 -0.02 -0.01 19 1 -0.02 0.02 -0.00 -0.03 -0.00 0.00 0.00 0.02 -0.00 20 1 0.09 0.06 -0.06 -0.07 -0.03 0.02 0.40 0.23 -0.20 21 1 0.11 0.08 0.02 -0.03 -0.05 -0.01 0.38 0.36 0.09 22 1 0.04 0.12 -0.09 -0.02 -0.09 0.01 0.12 0.48 -0.24 37 38 39 A A A Frequencies -- 1431.2295 1483.3416 1487.8689 Red. masses -- 1.2163 1.0483 1.0451 Frc consts -- 1.4680 1.3590 1.3631 IR Inten -- 4.5763 0.3183 0.8111 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.03 0.01 -0.00 -0.00 -0.01 0.00 -0.01 -0.02 2 6 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 3 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.01 0.00 4 6 0.01 0.01 0.08 -0.00 -0.03 0.00 0.03 -0.01 -0.01 5 1 0.09 -0.06 -0.29 0.06 0.37 -0.06 0.07 -0.01 -0.20 6 1 -0.10 0.10 -0.29 0.19 -0.00 0.13 -0.28 -0.17 0.17 7 1 -0.11 -0.13 -0.26 -0.24 0.07 -0.12 -0.25 0.27 0.11 8 6 0.04 0.05 -0.03 -0.01 0.03 0.02 0.01 0.00 0.01 9 1 -0.05 -0.25 0.19 0.07 -0.18 -0.37 0.01 -0.09 -0.05 10 1 -0.21 -0.23 0.02 0.36 -0.10 -0.01 0.02 0.06 -0.00 11 1 -0.22 -0.11 0.17 -0.21 -0.07 0.09 -0.09 -0.01 -0.06 12 6 0.03 -0.07 -0.03 0.01 0.01 -0.03 -0.04 -0.01 -0.01 13 1 0.01 0.29 0.15 -0.06 -0.11 0.37 -0.00 -0.22 -0.19 14 1 -0.18 0.19 0.18 0.20 -0.11 -0.03 0.18 0.14 0.39 15 1 -0.17 0.29 -0.04 -0.31 0.00 0.04 0.38 0.30 -0.12 16 5 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 17 1 0.03 -0.01 -0.01 0.01 -0.00 -0.00 0.00 -0.00 -0.00 18 1 -0.00 -0.03 -0.02 -0.00 -0.01 -0.00 -0.00 0.00 -0.00 19 1 0.05 0.00 -0.01 0.01 0.01 -0.00 0.01 0.02 -0.00 20 1 0.10 0.07 -0.08 0.12 -0.00 0.08 0.16 0.02 0.06 21 1 0.08 0.12 0.03 -0.04 -0.05 -0.01 -0.16 -0.03 -0.01 22 1 0.04 0.12 -0.06 -0.02 0.11 0.10 -0.05 0.11 0.21 40 41 42 A A A Frequencies -- 1491.3500 1503.2884 1505.5820 Red. masses -- 1.0454 1.0465 1.0523 Frc consts -- 1.3699 1.3934 1.4053 IR Inten -- 1.1295 8.7034 7.7722 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.01 0.01 -0.03 -0.02 -0.02 0.02 -0.02 2 6 -0.00 0.00 0.00 0.01 -0.01 -0.01 -0.02 0.01 -0.00 3 6 0.00 0.01 -0.00 -0.00 -0.01 -0.01 0.02 0.00 -0.03 4 6 0.03 0.00 -0.00 -0.00 -0.01 0.00 0.01 0.02 0.00 5 1 0.05 -0.13 -0.19 0.02 0.22 0.01 -0.01 -0.25 -0.05 6 1 -0.34 -0.15 0.10 0.16 0.02 0.08 -0.23 -0.05 -0.04 7 1 -0.16 0.23 0.13 -0.10 0.00 -0.09 0.07 0.05 0.12 8 6 -0.04 0.01 -0.02 -0.01 -0.01 -0.03 -0.00 -0.02 -0.01 9 1 0.04 0.21 -0.18 -0.03 0.30 0.22 -0.04 0.17 0.22 10 1 0.28 -0.39 -0.00 -0.16 -0.17 0.01 -0.20 -0.02 0.01 11 1 0.18 -0.05 0.43 0.31 0.04 0.18 0.20 0.05 0.01 12 6 0.01 -0.00 0.02 0.01 0.00 0.01 0.01 0.01 -0.02 13 1 0.03 0.16 -0.11 0.01 0.08 -0.04 -0.06 -0.13 0.37 14 1 -0.19 0.00 -0.15 -0.10 -0.01 -0.10 0.24 -0.12 0.00 15 1 -0.01 -0.14 0.03 -0.04 -0.08 0.02 -0.29 0.06 0.03 16 5 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 17 1 -0.00 0.00 -0.01 0.00 -0.00 -0.00 -0.01 0.00 -0.00 18 1 0.00 -0.00 -0.00 -0.01 0.01 -0.00 0.00 0.00 -0.00 19 1 0.01 -0.02 0.01 0.01 0.03 -0.01 0.05 0.01 -0.01 20 1 -0.08 -0.02 -0.00 0.30 0.14 -0.09 0.17 -0.12 0.37 21 1 0.13 -0.01 0.00 -0.40 0.15 0.01 0.10 -0.34 -0.06 22 1 0.03 -0.05 -0.15 -0.11 0.14 0.46 0.02 0.23 0.03 43 44 45 A A A Frequencies -- 1510.6491 1515.9168 1523.2195 Red. masses -- 1.0554 1.0480 1.0549 Frc consts -- 1.4191 1.4189 1.4421 IR Inten -- 2.7313 10.3512 6.6821 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.02 -0.02 0.02 -0.02 0.01 0.00 0.02 2 6 -0.01 0.02 0.01 -0.01 0.01 -0.01 0.01 0.00 0.01 3 6 0.01 -0.03 -0.01 -0.03 -0.01 0.01 -0.04 0.00 -0.03 4 6 0.01 -0.03 0.01 -0.02 -0.00 0.00 -0.01 0.00 0.01 5 1 0.10 0.47 -0.16 -0.04 0.09 0.16 -0.03 0.01 0.13 6 1 0.18 -0.04 0.23 0.27 0.13 -0.10 0.15 0.10 -0.11 7 1 -0.38 0.15 -0.16 0.14 -0.20 -0.12 0.13 -0.15 -0.07 8 6 0.01 -0.01 -0.01 -0.01 0.01 -0.01 -0.02 0.00 -0.02 9 1 -0.05 0.12 0.27 0.03 0.03 -0.12 0.01 0.26 -0.01 10 1 -0.27 0.05 0.01 0.15 -0.15 -0.00 0.06 -0.27 0.01 11 1 0.16 0.06 -0.07 0.01 -0.04 0.17 0.22 -0.01 0.30 12 6 -0.01 0.01 0.00 -0.01 -0.02 0.02 -0.02 0.00 -0.02 13 1 0.00 -0.01 -0.05 0.05 0.05 -0.30 -0.05 -0.33 0.13 14 1 -0.00 0.01 0.01 -0.15 0.13 0.09 0.35 0.02 0.32 15 1 0.06 -0.00 -0.01 0.27 0.06 -0.05 0.08 0.29 -0.07 16 5 0.00 -0.01 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 17 1 -0.02 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 18 1 0.00 0.01 0.01 0.00 -0.00 0.00 0.00 0.01 0.00 19 1 0.02 -0.01 0.00 0.00 0.02 -0.01 0.01 -0.02 0.01 20 1 -0.16 -0.09 0.08 0.20 -0.13 0.42 -0.21 0.02 -0.18 21 1 0.31 -0.10 -0.00 0.15 -0.38 -0.07 0.03 0.14 0.03 22 1 0.08 -0.04 -0.32 0.03 0.26 -0.00 0.01 -0.20 -0.13 46 47 48 A A A Frequencies -- 2572.6779 2638.3160 2859.5007 Red. masses -- 1.0562 1.1248 1.0757 Frc consts -- 4.1188 4.6128 5.1824 IR Inten -- 121.9158 139.1670 33.1475 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 -0.08 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 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.01 -0.00 0.00 6 1 -0.00 0.00 0.00 0.00 -0.01 0.00 -0.00 0.01 0.00 7 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 8 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 9 1 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 -0.02 11 1 -0.00 0.01 0.00 0.01 -0.01 -0.00 -0.00 0.01 0.00 12 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 13 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 14 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 15 1 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.01 16 5 -0.05 0.05 0.01 -0.09 -0.06 -0.03 -0.00 -0.00 -0.00 17 1 -0.31 -0.48 -0.17 0.40 0.66 0.22 0.01 0.00 0.00 18 1 0.79 -0.05 0.09 0.58 -0.05 0.06 0.01 -0.00 0.01 19 1 -0.00 0.00 -0.00 0.00 0.00 -0.01 0.02 -0.02 1.00 20 1 0.01 0.00 -0.00 0.00 0.00 0.00 0.01 -0.02 -0.00 21 1 0.00 0.00 0.01 -0.00 0.00 -0.00 0.00 0.00 -0.03 22 1 -0.01 0.00 -0.00 -0.00 0.01 -0.00 -0.01 0.01 -0.00 49 50 51 A A A Frequencies -- 3014.1662 3015.4381 3022.4622 Red. masses -- 1.0366 1.0351 1.0370 Frc consts -- 5.5490 5.5454 5.5818 IR Inten -- 22.5408 41.7773 21.1362 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 0.01 0.01 -0.01 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 -0.01 -0.01 -0.01 -0.04 0.00 0.00 0.03 5 1 0.11 -0.01 0.02 0.46 -0.05 0.10 -0.32 0.03 -0.07 6 1 -0.03 0.10 0.03 -0.14 0.42 0.14 0.10 -0.29 -0.10 7 1 -0.05 -0.07 0.05 -0.22 -0.30 0.20 0.16 0.22 -0.15 8 6 -0.02 -0.01 0.02 0.02 0.01 -0.02 0.02 0.01 -0.02 9 1 0.32 -0.03 0.08 -0.31 0.03 -0.08 -0.32 0.03 -0.08 10 1 -0.04 -0.04 -0.41 0.04 0.04 0.39 0.04 0.04 0.41 11 1 -0.08 0.21 0.07 0.08 -0.21 -0.07 0.08 -0.21 -0.07 12 6 0.02 -0.03 -0.02 0.00 -0.01 -0.01 0.01 -0.02 -0.02 13 1 -0.45 0.01 -0.08 -0.13 0.00 -0.02 -0.30 0.01 -0.05 14 1 0.15 0.25 -0.18 0.05 0.08 -0.06 0.11 0.18 -0.13 15 1 0.10 0.07 0.53 0.03 0.02 0.15 0.07 0.05 0.37 16 5 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 17 1 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 18 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 19 1 -0.00 -0.00 -0.01 -0.00 0.00 -0.00 0.00 -0.00 0.02 20 1 0.01 -0.03 -0.02 -0.01 0.01 0.01 0.04 -0.11 -0.06 21 1 -0.00 -0.00 0.01 0.00 0.01 -0.06 -0.00 -0.02 0.16 22 1 -0.01 0.00 -0.00 0.03 -0.00 0.01 -0.11 0.02 -0.04 52 53 54 A A A Frequencies -- 3031.0141 3068.2412 3072.1773 Red. masses -- 1.0365 1.1013 1.1014 Frc consts -- 5.6107 6.1086 6.1245 IR Inten -- 23.2661 0.2533 13.4310 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.03 -0.02 0.00 -0.00 -0.00 -0.00 -0.00 -0.01 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 -0.01 -0.01 -0.00 0.00 0.00 -0.06 0.01 0.01 5 1 0.12 -0.01 0.03 0.02 -0.00 0.00 0.53 -0.06 0.13 6 1 -0.04 0.12 0.04 0.00 -0.02 -0.01 0.09 -0.30 -0.10 7 1 -0.03 -0.04 0.03 0.00 -0.00 0.00 0.13 0.21 -0.14 8 6 -0.00 -0.00 0.00 -0.05 -0.00 -0.05 0.03 0.00 0.03 9 1 0.03 -0.00 0.01 0.53 -0.05 0.12 -0.36 0.03 -0.08 10 1 -0.01 -0.01 -0.07 0.03 0.04 0.47 -0.02 -0.03 -0.31 11 1 -0.01 0.03 0.01 -0.03 0.04 0.00 0.01 -0.01 0.00 12 6 -0.00 0.00 0.01 0.05 0.00 0.04 0.04 0.00 0.03 13 1 0.08 -0.00 0.01 -0.52 0.01 -0.07 -0.39 0.01 -0.06 14 1 -0.01 -0.02 0.01 0.02 0.01 0.00 -0.01 -0.03 0.03 15 1 -0.02 -0.02 -0.12 -0.07 -0.06 -0.43 -0.04 -0.04 -0.29 16 5 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 17 1 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 18 1 -0.01 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 0.01 -0.00 -0.00 -0.00 20 1 0.16 -0.40 -0.22 -0.00 0.01 0.01 -0.03 0.06 0.03 21 1 0.00 -0.09 0.67 0.00 -0.00 0.00 0.00 -0.01 0.06 22 1 -0.46 0.09 -0.15 -0.01 0.00 -0.00 0.06 -0.01 0.01 55 56 57 A A A Frequencies -- 3076.9527 3079.1717 3086.6505 Red. masses -- 1.0999 1.1012 1.1002 Frc consts -- 6.1354 6.1516 6.1758 IR Inten -- 80.7677 26.3014 31.7495 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 -0.01 -0.01 -0.01 -0.04 -0.02 -0.01 -0.07 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 -0.06 0.02 0.01 -0.01 -0.08 0.01 0.02 0.04 -0.01 5 1 0.53 -0.05 0.13 -0.01 -0.02 0.00 -0.10 0.02 -0.03 6 1 0.10 -0.32 -0.11 -0.19 0.52 0.19 0.08 -0.21 -0.08 7 1 0.09 0.15 -0.10 0.33 0.43 -0.31 -0.22 -0.30 0.21 8 6 -0.03 -0.01 -0.03 -0.01 0.00 -0.00 0.00 -0.00 -0.00 9 1 0.33 -0.03 0.07 0.05 -0.00 0.01 -0.01 -0.00 -0.00 10 1 0.02 0.03 0.32 0.00 0.00 0.02 0.00 0.00 0.01 11 1 -0.04 0.10 0.02 0.02 -0.05 -0.02 -0.00 0.00 0.00 12 6 -0.03 0.00 -0.04 0.01 0.01 -0.02 0.01 0.01 -0.01 13 1 0.38 -0.01 0.05 -0.05 0.00 -0.01 -0.06 0.00 -0.01 14 1 -0.04 -0.06 0.04 -0.09 -0.17 0.11 -0.06 -0.12 0.07 15 1 0.06 0.05 0.35 0.02 0.02 0.11 0.01 0.01 0.07 16 5 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 17 1 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 18 1 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 -0.00 0.01 -0.00 -0.00 0.02 -0.00 -0.00 0.03 20 1 -0.01 0.04 0.02 -0.08 0.20 0.10 -0.13 0.32 0.15 21 1 -0.00 -0.01 0.05 -0.00 -0.04 0.28 -0.00 -0.09 0.61 22 1 -0.00 -0.00 -0.00 0.21 -0.04 0.06 0.41 -0.08 0.11 58 59 60 A A A Frequencies -- 3088.3082 3096.3214 3098.2249 Red. masses -- 1.1004 1.0987 1.1003 Frc consts -- 6.1839 6.2063 6.2228 IR Inten -- 40.1659 30.4123 30.0055 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.02 -0.01 0.00 0.00 0.00 0.06 -0.05 -0.02 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 -0.01 -0.01 0.00 0.01 -0.01 -0.00 -0.00 -0.00 0.00 5 1 0.05 -0.01 0.01 -0.05 0.00 -0.01 0.00 -0.00 0.00 6 1 -0.02 0.05 0.02 -0.02 0.06 0.02 -0.01 0.03 0.01 7 1 0.06 0.09 -0.06 0.00 0.00 -0.00 0.02 0.03 -0.02 8 6 0.00 -0.01 -0.01 0.05 -0.07 -0.03 0.00 -0.00 -0.00 9 1 -0.00 0.00 -0.00 -0.31 0.01 -0.09 -0.02 0.00 -0.01 10 1 0.00 0.00 0.04 0.03 0.01 0.24 0.00 0.00 0.01 11 1 -0.03 0.09 0.03 -0.28 0.82 0.24 -0.01 0.04 0.01 12 6 -0.04 -0.04 0.04 0.01 0.01 -0.00 -0.02 -0.03 0.03 13 1 0.24 -0.02 0.05 -0.06 0.00 -0.01 0.14 -0.01 0.03 14 1 0.30 0.54 -0.36 -0.04 -0.07 0.05 0.19 0.35 -0.23 15 1 -0.05 -0.04 -0.23 0.00 0.00 0.01 -0.03 -0.02 -0.13 16 5 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 17 1 0.00 0.00 0.00 0.01 0.01 0.00 -0.00 -0.00 -0.00 18 1 0.01 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 0.01 20 1 0.07 -0.20 -0.11 0.00 -0.01 -0.00 -0.22 0.58 0.31 21 1 -0.01 -0.01 0.13 0.00 0.00 -0.01 0.01 -0.03 0.10 22 1 0.48 -0.08 0.15 -0.01 0.00 -0.00 -0.47 0.08 -0.15 ------------------- - 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 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 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 5 and mass 11.00931 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 1 and mass 1.00783 Molecular mass: 98.12668 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 595.994924 823.825416 998.718094 X 0.998730 0.050328 -0.002362 Y -0.050314 0.998717 0.005735 Z 0.002647 -0.005609 0.999981 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.14533 0.10514 0.08673 Rotational constants (GHZ): 3.02812 2.19068 1.80706 Zero-point vibrational energy 516703.1 (Joules/Mol) 123.49501 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 102.11 194.01 296.48 311.11 333.54 (Kelvin) 383.18 393.17 419.17 498.77 512.69 545.31 620.72 649.21 705.44 935.20 1140.68 1218.65 1263.63 1335.93 1338.38 1360.47 1383.70 1444.14 1469.93 1535.17 1576.95 1586.05 1726.30 1773.18 1790.51 1811.41 1850.26 1888.01 2012.11 2014.02 2030.10 2059.22 2134.20 2140.71 2145.72 2162.90 2166.20 2173.49 2181.07 2191.57 3701.51 3795.95 4114.18 4336.71 4338.54 4348.65 4360.95 4414.51 4420.18 4427.05 4430.24 4441.00 4443.39 4454.92 4457.65 Zero-point correction= 0.196802 (Hartree/Particle) Thermal correction to Energy= 0.206691 Thermal correction to Enthalpy= 0.207635 Thermal correction to Gibbs Free Energy= 0.163564 Sum of electronic and zero-point Energies= -262.388897 Sum of electronic and thermal Energies= -262.379008 Sum of electronic and thermal Enthalpies= -262.378064 Sum of electronic and thermal Free Energies= -262.422134 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 129.701 37.247 92.755 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.662 Rotational 0.889 2.981 27.686 Vibrational 127.923 31.286 25.408 Vibration 1 0.598 1.968 4.126 Vibration 2 0.613 1.919 2.876 Vibration 3 0.641 1.831 2.078 Vibration 4 0.645 1.816 1.990 Vibration 5 0.653 1.792 1.865 Vibration 6 0.672 1.735 1.620 Vibration 7 0.676 1.723 1.575 Vibration 8 0.687 1.690 1.466 Vibration 9 0.725 1.582 1.181 Vibration 10 0.732 1.562 1.138 Vibration 11 0.749 1.515 1.043 Vibration 12 0.792 1.402 0.854 Vibration 13 0.810 1.358 0.792 Vibration 14 0.846 1.272 0.683 Q Log10(Q) Ln(Q) Total Bot 0.583025D-75 -75.234313 -173.233407 Total V=0 0.194162D+16 15.288165 35.202301 Vib (Bot) 0.608761D-88 -88.215553 -203.123818 Vib (Bot) 1 0.290567D+01 0.463246 1.066663 Vib (Bot) 2 0.151003D+01 0.178986 0.412130 Vib (Bot) 3 0.965381D+00 -0.015301 -0.035232 Vib (Bot) 4 0.916217D+00 -0.038002 -0.087502 Vib (Bot) 5 0.848937D+00 -0.071125 -0.163771 Vib (Bot) 6 0.727025D+00 -0.138451 -0.318795 Vib (Bot) 7 0.706034D+00 -0.151174 -0.348092 Vib (Bot) 8 0.655922D+00 -0.183148 -0.421713 Vib (Bot) 9 0.533369D+00 -0.272972 -0.628542 Vib (Bot) 10 0.515618D+00 -0.287672 -0.662389 Vib (Bot) 11 0.477375D+00 -0.321140 -0.739452 Vib (Bot) 12 0.403418D+00 -0.394244 -0.907781 Vib (Bot) 13 0.379674D+00 -0.420590 -0.968443 Vib (Bot) 14 0.338076D+00 -0.470985 -1.084484 Vib (V=0) 0.202733D+03 2.306925 5.311891 Vib (V=0) 1 0.344837D+01 0.537614 1.237902 Vib (V=0) 2 0.209066D+01 0.320283 0.737479 Vib (V=0) 3 0.158718D+01 0.200626 0.461959 Vib (V=0) 4 0.154377D+01 0.188582 0.434227 Vib (V=0) 5 0.148524D+01 0.171796 0.395575 Vib (V=0) 6 0.138236D+01 0.140622 0.323795 Vib (V=0) 7 0.136515D+01 0.135180 0.311264 Vib (V=0) 8 0.132476D+01 0.122138 0.281233 Vib (V=0) 9 0.123108D+01 0.090287 0.207894 Vib (V=0) 10 0.121824D+01 0.085731 0.197403 Vib (V=0) 11 0.119129D+01 0.076019 0.175040 Vib (V=0) 12 0.114245D+01 0.057838 0.133178 Vib (V=0) 13 0.112782D+01 0.052238 0.120282 Vib (V=0) 14 0.110357D+01 0.042799 0.098549 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.382063D+08 7.582135 17.458510 Rotational 0.250672D+06 5.399106 12.431901 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000009939 -0.000000001 -0.000018705 2 6 -0.000046162 -0.000003257 -0.000006162 3 6 0.000041529 -0.000004666 0.000021482 4 6 0.000008889 -0.000030552 -0.000005337 5 1 -0.000004274 0.000004516 -0.000001670 6 1 -0.000001711 0.000002017 -0.000001747 7 1 0.000001018 0.000002073 0.000008944 8 6 -0.000004871 -0.000002812 0.000011047 9 1 -0.000000641 -0.000003675 0.000001776 10 1 0.000003094 -0.000000635 -0.000003147 11 1 0.000003687 0.000003257 -0.000002076 12 6 0.000003673 0.000020824 -0.000009679 13 1 -0.000003137 -0.000003960 -0.000000822 14 1 -0.000001863 -0.000001135 0.000002421 15 1 0.000004538 0.000000846 0.000000149 16 5 0.000024544 0.000025399 -0.000008024 17 1 -0.000030549 -0.000000731 -0.000015566 18 1 0.000016429 -0.000012180 0.000021954 19 1 0.000001498 0.000002173 0.000001102 20 1 -0.000002591 -0.000004046 0.000004432 21 1 -0.000005487 0.000005633 0.000003354 22 1 0.000002325 0.000000914 -0.000003725 ------------------------------------------------------------------- Cartesian Forces: Max 0.000046162 RMS 0.000012531 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000052182 RMS 0.000008583 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 --- 0.00056 0.00194 0.00200 0.00325 0.00365 Eigenvalues --- 0.00645 0.01436 0.03363 0.03901 0.04441 Eigenvalues --- 0.04479 0.04510 0.04542 0.04577 0.04620 Eigenvalues --- 0.04650 0.04685 0.04766 0.04903 0.05073 Eigenvalues --- 0.05376 0.08826 0.10389 0.11712 0.11744 Eigenvalues --- 0.11796 0.11999 0.12282 0.12394 0.13771 Eigenvalues --- 0.14042 0.14161 0.14613 0.14670 0.15250 Eigenvalues --- 0.16101 0.17557 0.18247 0.20234 0.23559 Eigenvalues --- 0.24300 0.25824 0.25920 0.26130 0.26291 Eigenvalues --- 0.27613 0.29572 0.31183 0.32695 0.32788 Eigenvalues --- 0.32927 0.32985 0.33059 0.33134 0.33278 Eigenvalues --- 0.33556 0.33986 0.34117 0.34232 0.34478 Angle between quadratic step and forces= 81.52 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00058270 RMS(Int)= 0.00000032 Iteration 2 RMS(Cart)= 0.00000035 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92289 0.00002 0.00000 -0.00001 -0.00001 2.92288 R2 2.06145 -0.00001 0.00000 -0.00002 -0.00002 2.06143 R3 2.06526 -0.00001 0.00000 -0.00002 -0.00002 2.06524 R4 2.06255 -0.00000 0.00000 -0.00001 -0.00001 2.06254 R5 2.95736 0.00005 0.00000 0.00027 0.00027 2.95763 R6 2.94714 -0.00001 0.00000 -0.00014 -0.00014 2.94700 R7 2.10239 0.00000 0.00000 0.00005 0.00005 2.10244 R8 2.90974 0.00002 0.00000 0.00006 0.00006 2.90981 R9 2.90913 0.00001 0.00000 0.00001 0.00001 2.90914 R10 2.91174 0.00002 0.00000 0.00004 0.00004 2.91179 R11 2.06644 -0.00000 0.00000 -0.00001 -0.00001 2.06643 R12 2.06584 -0.00000 0.00000 -0.00001 -0.00001 2.06583 R13 2.06510 -0.00001 0.00000 -0.00003 -0.00003 2.06507 R14 2.06606 -0.00000 0.00000 0.00000 0.00000 2.06606 R15 2.06798 -0.00000 0.00000 -0.00001 -0.00001 2.06797 R16 2.06180 -0.00001 0.00000 -0.00003 -0.00003 2.06177 R17 2.06618 -0.00000 0.00000 -0.00001 -0.00001 2.06617 R18 2.06250 -0.00000 0.00000 -0.00001 -0.00001 2.06249 R19 2.06772 -0.00000 0.00000 -0.00001 -0.00001 2.06771 R20 2.25264 -0.00002 0.00000 -0.00007 -0.00007 2.25258 R21 2.25777 -0.00002 0.00000 -0.00008 -0.00008 2.25769 A1 1.96178 -0.00000 0.00000 0.00001 0.00001 1.96179 A2 1.94671 0.00000 0.00000 -0.00004 -0.00004 1.94668 A3 1.92679 0.00001 0.00000 0.00002 0.00002 1.92682 A4 1.87607 0.00000 0.00000 0.00001 0.00001 1.87608 A5 1.87880 -0.00000 0.00000 0.00001 0.00001 1.87881 A6 1.86975 -0.00000 0.00000 -0.00002 -0.00002 1.86973 A7 2.00628 0.00002 0.00000 0.00006 0.00006 2.00634 A8 1.95525 -0.00001 0.00000 0.00023 0.00023 1.95549 A9 1.84038 -0.00000 0.00000 0.00007 0.00007 1.84045 A10 2.04694 -0.00001 0.00000 -0.00007 -0.00007 2.04687 A11 1.85188 -0.00000 0.00000 -0.00007 -0.00007 1.85181 A12 1.72265 0.00000 0.00000 -0.00029 -0.00029 1.72236 A13 1.92613 0.00000 0.00000 -0.00005 -0.00005 1.92608 A14 1.91198 -0.00000 0.00000 0.00002 0.00002 1.91200 A15 1.94018 -0.00000 0.00000 -0.00004 -0.00004 1.94014 A16 1.90339 -0.00000 0.00000 -0.00001 -0.00001 1.90339 A17 1.90079 0.00000 0.00000 0.00005 0.00005 1.90084 A18 1.88046 0.00000 0.00000 0.00003 0.00003 1.88049 A19 1.93225 -0.00001 0.00000 -0.00007 -0.00007 1.93218 A20 1.94206 0.00000 0.00000 -0.00002 -0.00002 1.94204 A21 1.94916 0.00000 0.00000 -0.00001 -0.00001 1.94915 A22 1.87749 0.00000 0.00000 0.00005 0.00005 1.87755 A23 1.87360 0.00000 0.00000 0.00000 0.00000 1.87360 A24 1.88625 0.00000 0.00000 0.00004 0.00004 1.88628 A25 1.92919 0.00000 0.00000 -0.00001 -0.00001 1.92918 A26 1.93744 -0.00000 0.00000 -0.00002 -0.00002 1.93742 A27 1.95418 -0.00000 0.00000 0.00001 0.00001 1.95418 A28 1.87750 0.00000 0.00000 0.00001 0.00001 1.87751 A29 1.87899 -0.00000 0.00000 -0.00002 -0.00002 1.87897 A30 1.88365 0.00000 0.00000 0.00003 0.00003 1.88368 A31 1.92502 -0.00000 0.00000 -0.00005 -0.00005 1.92497 A32 1.95854 -0.00000 0.00000 -0.00002 -0.00002 1.95851 A33 1.94176 0.00001 0.00000 0.00003 0.00003 1.94179 A34 1.87315 0.00000 0.00000 0.00003 0.00003 1.87318 A35 1.87802 -0.00000 0.00000 0.00000 0.00000 1.87802 A36 1.88410 -0.00000 0.00000 0.00001 0.00001 1.88411 A37 2.15957 0.00003 0.00000 0.00016 0.00016 2.15973 A38 2.07154 0.00001 0.00000 0.00024 0.00024 2.07179 A39 2.05066 -0.00004 0.00000 -0.00042 -0.00042 2.05025 D1 -1.02014 -0.00000 0.00000 -0.00044 -0.00044 -1.02057 D2 2.86865 0.00000 0.00000 -0.00064 -0.00064 2.86801 D3 1.01293 0.00000 0.00000 -0.00045 -0.00045 1.01248 D4 1.08839 -0.00000 0.00000 -0.00044 -0.00044 1.08794 D5 -1.30601 0.00000 0.00000 -0.00065 -0.00065 -1.30666 D6 3.12145 0.00000 0.00000 -0.00045 -0.00045 3.12100 D7 -3.11813 -0.00000 0.00000 -0.00047 -0.00047 -3.11860 D8 0.77066 0.00000 0.00000 -0.00068 -0.00068 0.76998 D9 -1.08506 0.00000 0.00000 -0.00048 -0.00048 -1.08555 D10 -1.27598 -0.00000 0.00000 -0.00063 -0.00063 -1.27661 D11 2.91129 0.00000 0.00000 -0.00060 -0.00060 2.91068 D12 0.83501 0.00000 0.00000 -0.00063 -0.00063 0.83437 D13 1.07779 -0.00000 0.00000 -0.00027 -0.00027 1.07752 D14 -1.01813 0.00000 0.00000 -0.00025 -0.00025 -1.01837 D15 -3.09441 0.00000 0.00000 -0.00027 -0.00027 -3.09468 D16 2.98072 -0.00000 0.00000 -0.00071 -0.00071 2.98001 D17 0.88480 -0.00000 0.00000 -0.00068 -0.00068 0.88412 D18 -1.19148 -0.00000 0.00000 -0.00071 -0.00071 -1.19219 D19 2.57959 0.00001 0.00000 0.00199 0.00199 2.58158 D20 -0.62058 0.00001 0.00000 0.00172 0.00172 -0.61886 D21 0.20402 -0.00000 0.00000 0.00171 0.00171 0.20573 D22 -2.99616 -0.00000 0.00000 0.00144 0.00144 -2.99472 D23 -1.77249 0.00000 0.00000 0.00201 0.00201 -1.77048 D24 1.31052 0.00000 0.00000 0.00173 0.00173 1.31225 D25 3.13205 -0.00000 0.00000 -0.00009 -0.00009 3.13195 D26 -1.06418 -0.00000 0.00000 -0.00008 -0.00008 -1.06426 D27 1.04532 0.00000 0.00000 -0.00005 -0.00005 1.04527 D28 -1.05006 -0.00000 0.00000 -0.00010 -0.00010 -1.05017 D29 1.03690 -0.00000 0.00000 -0.00009 -0.00009 1.03681 D30 -3.13679 0.00000 0.00000 -0.00006 -0.00006 -3.13685 D31 0.99773 0.00000 0.00000 -0.00004 -0.00004 0.99768 D32 3.08469 0.00000 0.00000 -0.00003 -0.00003 3.08466 D33 -1.08900 0.00000 0.00000 0.00000 0.00000 -1.08900 D34 3.13684 0.00000 0.00000 -0.00022 -0.00022 3.13663 D35 -1.06438 0.00000 0.00000 -0.00022 -0.00022 -1.06460 D36 1.04205 0.00000 0.00000 -0.00020 -0.00020 1.04185 D37 1.02709 -0.00000 0.00000 -0.00016 -0.00016 1.02693 D38 3.10905 -0.00000 0.00000 -0.00017 -0.00017 3.10888 D39 -1.06771 0.00000 0.00000 -0.00014 -0.00014 -1.06785 D40 -1.03353 -0.00000 0.00000 -0.00023 -0.00023 -1.03376 D41 1.04843 -0.00000 0.00000 -0.00024 -0.00024 1.04819 D42 -3.12833 -0.00000 0.00000 -0.00021 -0.00021 -3.12854 D43 3.03458 -0.00000 0.00000 0.00032 0.00032 3.03491 D44 -1.16115 -0.00000 0.00000 0.00031 0.00031 -1.16084 D45 0.95191 -0.00000 0.00000 0.00034 0.00034 0.95224 D46 -1.12279 0.00000 0.00000 0.00026 0.00026 -1.12253 D47 0.96466 0.00000 0.00000 0.00025 0.00025 0.96491 D48 3.07772 0.00000 0.00000 0.00028 0.00028 3.07799 D49 0.93950 0.00000 0.00000 0.00030 0.00030 0.93980 D50 3.02695 0.00000 0.00000 0.00029 0.00029 3.02724 D51 -1.14317 0.00000 0.00000 0.00031 0.00031 -1.14286 Item Value Threshold Converged? Maximum Force 0.000052 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.002713 0.001800 NO RMS Displacement 0.000583 0.001200 YES Predicted change in Energy=-3.405394D-08 ---------------------------- ! Non-Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5467 -DE/DX = 0.0 ! ! R2 R(1,20) 1.0909 -DE/DX = 0.0 ! ! R3 R(1,21) 1.0929 -DE/DX = 0.0 ! ! R4 R(1,22) 1.0915 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5651 -DE/DX = 0.0001 ! ! R6 R(2,16) 1.5595 -DE/DX = 0.0 ! ! R7 R(2,19) 1.1126 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5398 -DE/DX = 0.0 ! ! R9 R(3,8) 1.5395 -DE/DX = 0.0 ! ! R10 R(3,12) 1.5409 -DE/DX = 0.0 ! ! R11 R(4,5) 1.0935 -DE/DX = 0.0 ! ! R12 R(4,6) 1.0932 -DE/DX = 0.0 ! ! R13 R(4,7) 1.0928 -DE/DX = 0.0 ! ! R14 R(8,9) 1.0933 -DE/DX = 0.0 ! ! R15 R(8,10) 1.0943 -DE/DX = 0.0 ! ! R16 R(8,11) 1.091 -DE/DX = 0.0 ! ! R17 R(12,13) 1.0934 -DE/DX = 0.0 ! ! R18 R(12,14) 1.0914 -DE/DX = 0.0 ! ! R19 R(12,15) 1.0942 -DE/DX = 0.0 ! ! R20 R(16,17) 1.192 -DE/DX = 0.0 ! ! R21 R(16,18) 1.1947 -DE/DX = 0.0 ! ! A1 A(2,1,20) 112.4022 -DE/DX = 0.0 ! ! A2 A(2,1,21) 111.5365 -DE/DX = 0.0 ! ! A3 A(2,1,22) 110.3984 -DE/DX = 0.0 ! ! A4 A(20,1,21) 107.4916 -DE/DX = 0.0 ! ! A5 A(20,1,22) 107.6482 -DE/DX = 0.0 ! ! A6 A(21,1,22) 107.1276 -DE/DX = 0.0 ! ! A7 A(1,2,3) 114.9547 -DE/DX = 0.0 ! ! A8 A(1,2,16) 112.0411 -DE/DX = 0.0 ! ! A9 A(1,2,19) 105.4501 -DE/DX = 0.0 ! ! A10 A(3,2,16) 117.2768 -DE/DX = 0.0 ! ! A11 A(3,2,19) 106.101 -DE/DX = 0.0 ! ! A12 A(16,2,19) 98.6842 -DE/DX = 0.0 ! ! A13 A(2,3,4) 110.3562 -DE/DX = 0.0 ! ! A14 A(2,3,8) 109.5496 -DE/DX = 0.0 ! ! A15 A(2,3,12) 111.1621 -DE/DX = 0.0 ! ! A16 A(4,3,8) 109.0562 -DE/DX = 0.0 ! ! A17 A(4,3,12) 108.91 -DE/DX = 0.0 ! ! A18 A(8,3,12) 107.744 -DE/DX = 0.0 ! ! A19 A(3,4,5) 110.706 -DE/DX = 0.0 ! ! A20 A(3,4,6) 111.2707 -DE/DX = 0.0 ! ! A21 A(3,4,7) 111.6781 -DE/DX = 0.0 ! ! A22 A(5,4,6) 107.5754 -DE/DX = 0.0 ! ! A23 A(5,4,7) 107.3493 -DE/DX = 0.0 ! ! A24 A(6,4,7) 108.0762 -DE/DX = 0.0 ! ! A25 A(3,8,9) 110.5339 -DE/DX = 0.0 ! ! A26 A(3,8,10) 111.0062 -DE/DX = 0.0 ! ! A27 A(3,8,11) 111.9664 -DE/DX = 0.0 ! ! A28 A(9,8,10) 107.5732 -DE/DX = 0.0 ! ! A29 A(9,8,11) 107.6572 -DE/DX = 0.0 ! ! A30 A(10,8,11) 107.927 -DE/DX = 0.0 ! ! A31 A(3,12,13) 110.2928 -DE/DX = 0.0 ! ! A32 A(3,12,14) 112.2146 -DE/DX = 0.0 ! ! A33 A(3,12,15) 111.2561 -DE/DX = 0.0 ! ! A34 A(13,12,14) 107.3251 -DE/DX = 0.0 ! ! A35 A(13,12,15) 107.6027 -DE/DX = 0.0 ! ! A36 A(14,12,15) 107.9518 -DE/DX = 0.0 ! ! A37 A(2,16,17) 123.7434 -DE/DX = 0.0 ! ! A38 A(2,16,18) 118.7046 -DE/DX = 0.0 ! ! A39 A(17,16,18) 117.4704 -DE/DX = 0.0 ! ! D1 D(20,1,2,3) -58.4745 -DE/DX = 0.0 ! ! D2 D(20,1,2,16) 164.3248 -DE/DX = 0.0 ! ! D3 D(20,1,2,19) 58.011 -DE/DX = 0.0 ! ! D4 D(21,1,2,3) 62.3346 -DE/DX = 0.0 ! ! D5 D(21,1,2,16) -74.866 -DE/DX = 0.0 ! ! D6 D(21,1,2,19) 178.8202 -DE/DX = 0.0 ! ! D7 D(22,1,2,3) -178.6829 -DE/DX = 0.0 ! ! D8 D(22,1,2,16) 44.1165 -DE/DX = 0.0 ! ! D9 D(22,1,2,19) -62.1973 -DE/DX = 0.0 ! ! D10 D(1,2,3,4) -73.1443 -DE/DX = 0.0 ! ! D11 D(1,2,3,8) 166.77 -DE/DX = 0.0 ! ! D12 D(1,2,3,12) 47.8061 -DE/DX = 0.0 ! ! D13 D(16,2,3,4) 61.7373 -DE/DX = 0.0 ! ! D14 D(16,2,3,8) -58.3485 -DE/DX = 0.0 ! ! D15 D(16,2,3,12) -177.3123 -DE/DX = 0.0 ! ! D16 D(19,2,3,4) 170.7422 -DE/DX = 0.0 ! ! D17 D(19,2,3,8) 50.6564 -DE/DX = 0.0 ! ! D18 D(19,2,3,12) -68.3074 -DE/DX = 0.0 ! ! D19 D(1,2,16,17) 147.9139 -DE/DX = 0.0 ! ! D20 D(1,2,16,18) -35.4583 -DE/DX = 0.0 ! ! D21 D(3,2,16,17) 11.7875 -DE/DX = 0.0 ! ! D22 D(3,2,16,18) -171.5847 -DE/DX = 0.0 ! ! D23 D(19,2,16,17) -101.4412 -DE/DX = 0.0 ! ! D24 D(19,2,16,18) 75.1866 -DE/DX = 0.0 ! ! D25 D(2,3,4,5) 179.4476 -DE/DX = 0.0 ! ! D26 D(2,3,4,6) -60.9776 -DE/DX = 0.0 ! ! D27 D(2,3,4,7) 59.8896 -DE/DX = 0.0 ! ! D28 D(8,3,4,5) -60.1701 -DE/DX = 0.0 ! ! D29 D(8,3,4,6) 59.4047 -DE/DX = 0.0 ! ! D30 D(8,3,4,7) -179.728 -DE/DX = 0.0 ! ! D31 D(12,3,4,5) 57.163 -DE/DX = 0.0 ! ! D32 D(12,3,4,6) 176.7377 -DE/DX = 0.0 ! ! D33 D(12,3,4,7) -62.395 -DE/DX = 0.0 ! ! D34 D(2,3,8,9) 179.7155 -DE/DX = 0.0 ! ! D35 D(2,3,8,10) -60.9974 -DE/DX = 0.0 ! ! D36 D(2,3,8,11) 59.6936 -DE/DX = 0.0 ! ! D37 D(4,3,8,9) 58.8386 -DE/DX = 0.0 ! ! D38 D(4,3,8,10) 178.1257 -DE/DX = 0.0 ! ! D39 D(4,3,8,11) -61.1833 -DE/DX = 0.0 ! ! D40 D(12,3,8,9) -59.23 -DE/DX = 0.0 ! ! D41 D(12,3,8,10) 60.0571 -DE/DX = 0.0 ! ! D42 D(12,3,8,11) -179.252 -DE/DX = 0.0 ! ! D43 D(2,3,12,13) 173.8873 -DE/DX = 0.0 ! ! D44 D(2,3,12,14) -66.5111 -DE/DX = 0.0 ! ! D45 D(2,3,12,15) 54.5596 -DE/DX = 0.0 ! ! D46 D(4,3,12,13) -64.3162 -DE/DX = 0.0 ! ! D47 D(4,3,12,14) 55.2854 -DE/DX = 0.0 ! ! D48 D(4,3,12,15) 176.3561 -DE/DX = 0.0 ! ! D49 D(8,3,12,13) 53.8466 -DE/DX = 0.0 ! ! D50 D(8,3,12,14) 173.4482 -DE/DX = 0.0 ! ! D51 D(8,3,12,15) -65.4812 -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 0.232488D+00 0.590925D+00 0.197111D+01 x 0.116782D+00 0.296829D+00 0.990116D+00 y 0.191367D+00 0.486407D+00 0.162248D+01 z -0.615718D-01 -0.156500D+00 -0.522027D+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 0.878799D+02 0.130225D+02 0.144894D+02 aniso 0.129967D+02 0.192591D+01 0.214287D+01 xx 0.910994D+02 0.134995D+02 0.150203D+02 yx 0.483861D+01 0.717009D+00 0.797780D+00 yy 0.843484D+02 0.124991D+02 0.139072D+02 zx 0.364254D+01 0.539769D+00 0.600574D+00 zy -0.285612D+01 -0.423234D+00 -0.470911D+00 zz 0.881919D+02 0.130687D+02 0.145409D+02 ---------------------------------------------------------------------- Dipole orientation: 6 -0.21923704 -0.07692360 0.04349665 6 1.56900746 -2.17630811 -0.92503523 6 4.24327894 -2.21751137 0.33693129 6 5.85300375 0.00546524 -0.62938760 1 7.71842161 -0.00237476 0.25960641 1 6.13543592 -0.10630112 -2.67277878 1 4.97507115 1.82526481 -0.20254231 6 5.58684218 -4.71520947 -0.31067037 1 7.46444919 -4.77232246 0.54953107 1 4.52232547 -6.33702054 0.40562315 1 5.82292087 -4.95920489 -2.34432397 6 4.04021769 -2.04505736 3.23646204 1 5.90197176 -2.28204663 4.10064378 1 3.30139573 -0.22298810 3.85946009 1 2.80780801 -3.52409058 3.99085206 5 1.45394952 -2.46100693 -3.85613058 1 3.21116133 -3.07895852 -5.12291222 1 -0.52497377 -2.15230397 -4.89827748 1 0.64508681 -3.98831375 -0.39299610 1 -0.54643736 -0.19913979 2.07513848 1 0.53600533 1.80426138 -0.35153732 1 -2.05204050 -0.20483836 -0.89383208 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.232488D+00 0.590925D+00 0.197111D+01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.232488D+00 0.590925D+00 0.197111D+01 Dipole polarizability, Alpha (dipole orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.878799D+02 0.130225D+02 0.144894D+02 aniso 0.129967D+02 0.192591D+01 0.214287D+01 xx 0.909794D+02 0.134818D+02 0.150005D+02 yx -0.404248D+01 -0.599034D+00 -0.666516D+00 yy 0.820616D+02 0.121603D+02 0.135301D+02 zx 0.331577D+01 0.491347D+00 0.546697D+00 zy 0.188231D+01 0.278930D+00 0.310351D+00 zz 0.905987D+02 0.134253D+02 0.149377D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\Freq\RB3LYP\6-311+G(2d,p)\C6H15B1\ESSELMAN\23-May -2025\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+ G(2d,p) Freq\\C6H15B (R)-(3,3-dimethylbutan-2-yl)borane\\0,1\C,-0.0946 163991,0.0757720053,-0.0308654546\C,0.0422974621,-0.1396007052,1.49466 18021\C,1.5034737834,-0.0423967867,2.0466042247\C,2.3130564842,-1.2879 744913,1.6416293682\H,3.3382221203,-1.2215084905,2.0163066241\H,1.8702 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THE ONLY TROUBLE WITH A SURE THING IS THE UNCERTAINTY. -- FROM A TEABAG (BELONGING TO W.H.?) Job cpu time: 0 days 0 hours 48 minutes 41.4 seconds. Elapsed time: 0 days 0 hours 3 minutes 3.8 seconds. File lengths (MBytes): RWF= 138 Int= 0 D2E= 0 Chk= 8 Scr= 1 Normal termination of Gaussian 16 at Fri May 23 09:22:07 2025.