Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/262225/Gau-13069.inp" -scrdir="/scratch/webmo-1704971/262225/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 13071. 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 (S)-(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 -159.05796 D15 20.94204 D16 -120. D17 180. D18 -60. D19 60. 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) 180.0 estimate D2E/DX2 ! ! D2 D(20,1,2,16) -60.0 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) 60.0 estimate D2E/DX2 ! ! D8 D(22,1,2,16) 180.0 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) 180.0 estimate D2E/DX2 ! ! D14 D(16,2,3,8) 60.0 estimate D2E/DX2 ! ! D15 D(16,2,3,12) -60.0 estimate D2E/DX2 ! ! D16 D(19,2,3,4) 60.0 estimate D2E/DX2 ! ! D17 D(19,2,3,8) -60.0 estimate D2E/DX2 ! ! D18 D(19,2,3,12) 180.0 estimate D2E/DX2 ! ! D19 D(1,2,16,17) -159.058 estimate D2E/DX2 ! ! D20 D(1,2,16,18) 20.942 estimate D2E/DX2 ! ! D21 D(3,2,16,17) -39.058 estimate D2E/DX2 ! ! D22 D(3,2,16,18) 140.942 estimate D2E/DX2 ! ! D23 D(19,2,16,17) 80.942 estimate D2E/DX2 ! ! D24 D(19,2,16,18) -99.058 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 -0.552877 1.650975 3.104068 18 1 0 -1.455307 1.827300 1.395932 19 1 0 -0.513831 -0.889981 1.903333 20 1 0 -1.027662 0.000000 -0.363333 21 1 0 0.513831 0.889981 -0.363333 22 1 0 0.513831 -0.889981 -0.363333 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.540000 0.000000 3 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 3.080995 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 3.903413 4.694877 17 H 3.559021 2.340449 2.801606 4.285098 4.901654 18 H 2.721318 2.340449 3.496170 4.768257 5.612170 19 H 2.163046 1.090000 2.163046 2.740870 3.737486 20 H 1.090000 2.163046 3.462461 3.934374 4.963762 21 H 1.090000 2.163046 2.740870 3.317082 4.122426 22 H 1.090000 2.163046 2.740870 2.554754 3.538097 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 3.080996 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 4.191133 4.191133 2.964653 3.948975 2.560208 17 H 4.558959 4.791642 2.642789 3.556471 1.878572 18 H 5.077994 4.859043 4.076715 5.037835 3.628264 19 H 2.514809 3.080996 2.740870 3.737486 3.080996 20 H 4.122426 3.538097 4.669429 5.564459 4.828941 21 H 3.960606 2.835819 4.162607 4.828941 4.340783 22 H 2.835819 1.888280 4.162607 4.828941 4.691553 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 3.334387 2.964653 3.948975 3.334387 2.560208 17 H 3.066982 3.171480 3.965153 3.828323 2.569628 18 H 4.435015 3.680441 4.722905 3.797325 3.176531 19 H 2.514809 3.462461 4.294772 3.737486 3.737486 20 H 4.828941 3.934374 4.963762 3.538097 4.122426 21 H 4.691553 2.554754 3.538097 1.888280 2.835819 22 H 4.340783 3.317082 4.122426 2.835819 3.960606 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 2.810649 2.920180 0.000000 20 H 2.759469 3.869627 2.572338 2.488748 0.000000 21 H 2.759469 3.706730 2.801979 3.059760 1.779963 22 H 3.489718 4.429130 3.788949 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 1.750035 -0.995778 -0.048692 2 6 0 0.849176 0.141950 -0.564080 3 6 0 -0.573229 -0.034314 -0.000791 4 6 0 -1.143311 -1.388931 -0.460812 5 1 0 -2.150078 -1.513689 -0.062120 6 1 0 -1.177665 -1.417684 -1.549891 7 1 0 -0.505690 -2.194206 -0.096024 8 6 0 -1.474088 1.103415 -0.516179 9 1 0 -2.480856 0.978657 -0.117487 10 1 0 -1.070589 2.062203 -0.190580 11 1 0 -1.508442 1.074662 -1.605258 12 6 0 -0.524692 0.006310 1.537908 13 1 0 -1.531459 -0.118448 1.936600 14 1 0 0.112929 -0.798965 1.902696 15 1 0 -0.121193 0.965097 1.863507 16 5 0 1.430364 1.522956 -0.095098 17 1 0 0.767651 2.424968 -0.055274 18 1 0 2.507682 1.606120 0.199639 19 1 0 0.814822 0.113197 -1.653159 20 1 0 2.756803 -0.871020 -0.447384 21 1 0 1.784389 -0.967025 1.040387 22 1 0 1.346536 -1.954566 -0.374291 --------------------------------------------------------------------- Rotational constants (GHZ): 3.0669636 2.3609041 1.9269095 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 325.9987326290 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) = -262.568327621 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 -- -10.17871 -10.15850 -10.15254 -10.15213 -10.14966 Alpha occ. eigenvalues -- -10.14828 -6.72743 -0.83305 -0.73824 -0.69118 Alpha occ. eigenvalues -- -0.68725 -0.62527 -0.53750 -0.49793 -0.47259 Alpha occ. eigenvalues -- -0.44633 -0.43810 -0.43127 -0.40369 -0.38597 Alpha occ. eigenvalues -- -0.38058 -0.37380 -0.36168 -0.34339 -0.34268 Alpha occ. eigenvalues -- -0.31978 -0.30342 -0.28804 Alpha virt. eigenvalues -- -0.05847 0.00085 0.01908 0.02066 0.02362 Alpha virt. eigenvalues -- 0.03875 0.04529 0.04936 0.05294 0.05513 Alpha virt. eigenvalues -- 0.07484 0.07743 0.08241 0.08375 0.08800 Alpha virt. eigenvalues -- 0.09434 0.09584 0.10610 0.12121 0.12735 Alpha virt. eigenvalues -- 0.12931 0.13202 0.13416 0.14657 0.16304 Alpha virt. eigenvalues -- 0.16832 0.18166 0.18373 0.19078 0.19728 Alpha virt. eigenvalues -- 0.20542 0.21040 0.21254 0.22035 0.22531 Alpha virt. eigenvalues -- 0.23247 0.23557 0.24406 0.25197 0.25907 Alpha virt. eigenvalues -- 0.26900 0.27158 0.27851 0.28325 0.28573 Alpha virt. eigenvalues -- 0.29274 0.30246 0.31527 0.32289 0.37553 Alpha virt. eigenvalues -- 0.38735 0.39869 0.40849 0.42270 0.42383 Alpha virt. eigenvalues -- 0.42996 0.44130 0.45540 0.47089 0.47695 Alpha virt. eigenvalues -- 0.49136 0.49640 0.50617 0.52790 0.54251 Alpha virt. eigenvalues -- 0.55180 0.56349 0.56730 0.58090 0.58772 Alpha virt. eigenvalues -- 0.60121 0.60867 0.61648 0.62154 0.63914 Alpha virt. eigenvalues -- 0.64344 0.64498 0.65108 0.65454 0.66009 Alpha virt. eigenvalues -- 0.67866 0.69257 0.70830 0.71847 0.73917 Alpha virt. eigenvalues -- 0.74569 0.75160 0.75618 0.76857 0.78905 Alpha virt. eigenvalues -- 0.80585 0.81398 0.84444 0.86536 0.87900 Alpha virt. eigenvalues -- 0.91947 0.94662 0.95936 0.98105 0.99053 Alpha virt. eigenvalues -- 1.00819 1.02989 1.04830 1.05887 1.08963 Alpha virt. eigenvalues -- 1.10138 1.12734 1.14874 1.17073 1.17799 Alpha virt. eigenvalues -- 1.19263 1.23067 1.23660 1.24219 1.26558 Alpha virt. eigenvalues -- 1.27060 1.28070 1.30342 1.31108 1.35535 Alpha virt. eigenvalues -- 1.38675 1.39757 1.41426 1.45958 1.48769 Alpha virt. eigenvalues -- 1.50018 1.50216 1.53817 1.55452 1.56478 Alpha virt. eigenvalues -- 1.58390 1.59631 1.68491 1.75050 1.77052 Alpha virt. eigenvalues -- 1.81338 1.83828 1.84600 1.87246 1.89478 Alpha virt. eigenvalues -- 1.90495 1.93243 1.93721 1.94777 1.98165 Alpha virt. eigenvalues -- 1.98420 2.01629 2.02064 2.04939 2.06826 Alpha virt. eigenvalues -- 2.08762 2.11564 2.15555 2.18244 2.21086 Alpha virt. eigenvalues -- 2.23160 2.24237 2.25884 2.28181 2.29209 Alpha virt. eigenvalues -- 2.32608 2.33168 2.33283 2.35367 2.36360 Alpha virt. eigenvalues -- 2.37006 2.37658 2.38721 2.40126 2.41473 Alpha virt. eigenvalues -- 2.42058 2.43557 2.44265 2.46062 2.47581 Alpha virt. eigenvalues -- 2.48767 2.52014 2.53039 2.57421 2.65534 Alpha virt. eigenvalues -- 2.67452 2.70472 2.71219 2.75255 2.77622 Alpha virt. eigenvalues -- 2.78516 2.81683 2.85315 2.86251 2.88834 Alpha virt. eigenvalues -- 2.95006 2.96032 2.97825 3.03966 3.05713 Alpha virt. eigenvalues -- 3.13660 3.19348 3.19775 3.22623 3.23634 Alpha virt. eigenvalues -- 3.24166 3.28461 3.29411 3.32639 3.34684 Alpha virt. eigenvalues -- 3.37217 3.38444 3.39300 3.48352 3.49273 Alpha virt. eigenvalues -- 3.53283 3.56065 3.57260 3.59730 3.62046 Alpha virt. eigenvalues -- 3.63574 3.65771 3.67073 3.69226 3.70784 Alpha virt. eigenvalues -- 3.73736 3.75271 3.77858 3.80478 3.87030 Alpha virt. eigenvalues -- 3.88838 3.91534 3.94357 4.01974 4.04086 Alpha virt. eigenvalues -- 4.06100 4.16968 4.24044 4.24938 4.25528 Alpha virt. eigenvalues -- 4.26244 4.28091 4.34623 4.36023 4.37750 Alpha virt. eigenvalues -- 4.46457 4.51643 4.52753 4.55249 14.81406 Alpha virt. eigenvalues -- 23.80633 23.94555 24.00957 24.06172 24.08474 Alpha virt. eigenvalues -- 24.11332 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.196167 0.095650 0.091885 -0.016325 0.007143 -0.008517 2 C 0.095650 5.729935 -0.043226 -0.003177 0.017405 -0.008692 3 C 0.091885 -0.043226 5.168506 0.148722 -0.018284 0.000750 4 C -0.016325 -0.003177 0.148722 5.318923 0.420227 0.382586 5 H 0.007143 0.017405 -0.018284 0.420227 0.561351 -0.028673 6 H -0.008517 -0.008692 0.000750 0.382586 -0.028673 0.565490 7 H -0.004876 -0.015034 -0.019441 0.405404 -0.028953 -0.030900 8 C -0.088125 0.105708 0.042246 -0.050449 -0.027768 -0.014534 9 H -0.000323 0.024563 -0.022611 -0.017944 0.002084 -0.000157 10 H -0.000745 -0.020445 -0.003646 0.029950 -0.000029 -0.000038 11 H 0.001172 -0.025524 0.001360 -0.028116 0.000007 0.001521 12 C -0.045546 -0.016738 0.261395 -0.085705 -0.020271 0.024087 13 H 0.003894 0.022459 -0.011873 -0.020348 0.002267 -0.000015 14 H -0.012064 -0.003772 -0.022427 -0.004385 0.000041 -0.000113 15 H -0.007188 -0.005689 -0.013225 0.025403 0.000048 -0.000497 16 B -0.013676 0.241884 0.012548 -0.024917 -0.000748 0.001044 17 H -0.012199 -0.071180 0.022903 -0.010322 -0.000002 0.000033 18 H 0.042685 -0.127744 0.019866 0.004491 0.000014 -0.000001 19 H -0.016322 0.329233 0.029606 -0.016746 0.000206 0.002241 20 H 0.439878 -0.068835 0.005358 0.002620 0.000017 -0.000119 21 H 0.426170 -0.056798 0.018896 -0.006280 -0.000099 0.000109 22 H 0.428141 -0.047889 0.006476 -0.014463 0.000286 0.000337 7 8 9 10 11 12 1 C -0.004876 -0.088125 -0.000323 -0.000745 0.001172 -0.045546 2 C -0.015034 0.105708 0.024563 -0.020445 -0.025524 -0.016738 3 C -0.019441 0.042246 -0.022611 -0.003646 0.001360 0.261395 4 C 0.405404 -0.050449 -0.017944 0.029950 -0.028116 -0.085705 5 H -0.028953 -0.027768 0.002084 -0.000029 0.000007 -0.020271 6 H -0.030900 -0.014534 -0.000157 -0.000038 0.001521 0.024087 7 H 0.579844 0.028496 -0.000007 -0.000516 -0.000045 -0.018676 8 C 0.028496 5.424032 0.410639 0.398430 0.393049 -0.088902 9 H -0.000007 0.410639 0.567117 -0.030089 -0.029187 -0.020855 10 H -0.000516 0.398430 -0.030089 0.565022 -0.028219 -0.022967 11 H -0.000045 0.393049 -0.029187 -0.028219 0.567251 0.031961 12 C -0.018676 -0.088902 -0.020855 -0.022967 0.031961 5.275526 13 H -0.000102 -0.028855 0.002773 -0.000339 -0.000024 0.415787 14 H 0.001399 0.028417 0.000095 -0.000150 -0.000508 0.386992 15 H -0.000110 -0.008210 -0.000132 0.001669 -0.000108 0.384055 16 B -0.002630 -0.052957 0.001626 -0.005196 -0.000129 0.002831 17 H -0.000001 -0.020404 0.000549 -0.004788 0.000411 0.007985 18 H -0.000019 -0.002418 -0.000008 0.000225 -0.000050 -0.007169 19 H -0.000693 -0.011453 -0.000053 -0.000348 0.002310 0.001494 20 H 0.000371 0.001095 0.000021 -0.000025 -0.000028 0.005671 21 H -0.000583 0.001574 -0.000014 -0.000003 0.000008 -0.021737 22 H -0.001828 0.001048 -0.000019 0.000035 -0.000004 -0.006867 13 14 15 16 17 18 1 C 0.003894 -0.012064 -0.007188 -0.013676 -0.012199 0.042685 2 C 0.022459 -0.003772 -0.005689 0.241884 -0.071180 -0.127744 3 C -0.011873 -0.022427 -0.013225 0.012548 0.022903 0.019866 4 C -0.020348 -0.004385 0.025403 -0.024917 -0.010322 0.004491 5 H 0.002267 0.000041 0.000048 -0.000748 -0.000002 0.000014 6 H -0.000015 -0.000113 -0.000497 0.001044 0.000033 -0.000001 7 H -0.000102 0.001399 -0.000110 -0.002630 -0.000001 -0.000019 8 C -0.028855 0.028417 -0.008210 -0.052957 -0.020404 -0.002418 9 H 0.002773 0.000095 -0.000132 0.001626 0.000549 -0.000008 10 H -0.000339 -0.000150 0.001669 -0.005196 -0.004788 0.000225 11 H -0.000024 -0.000508 -0.000108 -0.000129 0.000411 -0.000050 12 C 0.415787 0.386992 0.384055 0.002831 0.007985 -0.007169 13 H 0.549882 -0.027425 -0.026930 0.000627 0.000023 0.000039 14 H -0.027425 0.572725 -0.030106 -0.002311 0.000262 0.000021 15 H -0.026930 -0.030106 0.562782 0.003279 -0.002887 0.000116 16 B 0.000627 -0.002311 0.003279 3.767626 0.474372 0.470403 17 H 0.000023 0.000262 -0.002887 0.474372 0.668376 -0.016723 18 H 0.000039 0.000021 0.000116 0.470403 -0.016723 0.642780 19 H -0.000230 -0.000286 0.000029 -0.023600 0.001498 0.003473 20 H 0.000013 0.000568 -0.000074 -0.010271 0.000387 -0.000105 21 H 0.000333 -0.001589 0.000276 -0.002129 0.000358 0.000138 22 H -0.000160 -0.000436 0.000154 0.008942 -0.000334 0.000260 19 20 21 22 1 C -0.016322 0.439878 0.426170 0.428141 2 C 0.329233 -0.068835 -0.056798 -0.047889 3 C 0.029606 0.005358 0.018896 0.006476 4 C -0.016746 0.002620 -0.006280 -0.014463 5 H 0.000206 0.000017 -0.000099 0.000286 6 H 0.002241 -0.000119 0.000109 0.000337 7 H -0.000693 0.000371 -0.000583 -0.001828 8 C -0.011453 0.001095 0.001574 0.001048 9 H -0.000053 0.000021 -0.000014 -0.000019 10 H -0.000348 -0.000025 -0.000003 0.000035 11 H 0.002310 -0.000028 0.000008 -0.000004 12 C 0.001494 0.005671 -0.021737 -0.006867 13 H -0.000230 0.000013 0.000333 -0.000160 14 H -0.000286 0.000568 -0.001589 -0.000436 15 H 0.000029 -0.000074 0.000276 0.000154 16 B -0.023600 -0.010271 -0.002129 0.008942 17 H 0.001498 0.000387 0.000358 -0.000334 18 H 0.003473 -0.000105 0.000138 0.000260 19 H 0.603821 -0.003045 0.008146 -0.010012 20 H -0.003045 0.561906 -0.026240 -0.029133 21 H 0.008146 -0.026240 0.585559 -0.036443 22 H -0.010012 -0.029133 -0.036443 0.595160 Mulliken charges: 1 1 C -0.506876 2 C -0.052095 3 C 0.324216 4 C -0.439152 5 H 0.113730 6 H 0.114060 7 H 0.108899 8 C -0.440659 9 H 0.111931 10 H 0.122212 11 H 0.112892 12 C -0.442352 13 H 0.118206 14 H 0.115054 15 H 0.117345 16 B 0.153383 17 H -0.038317 18 H -0.030273 19 H 0.100732 20 H 0.119971 21 H 0.110348 22 H 0.106747 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.169811 2 C 0.048637 3 C 0.324216 4 C -0.102464 8 C -0.093623 12 C -0.091747 16 B 0.084793 Electronic spatial extent (au): = 834.4633 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1965 Y= -0.2874 Z= -0.1596 Tot= 0.3829 Quadrupole moment (field-independent basis, Debye-Ang): XX= -50.7518 YY= -51.2412 ZZ= -47.6823 XY= -0.2742 XZ= -1.0487 YZ= -0.4083 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.8600 YY= -1.3494 ZZ= 2.2095 XY= -0.2742 XZ= -1.0487 YZ= -0.4083 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -11.4771 YYY= -9.9720 ZZZ= -3.7015 XYY= -2.9473 XXY= -3.9987 XXZ= -0.1636 XZZ= 0.1220 YZZ= -1.0917 YYZ= 0.2035 XYZ= -1.2929 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -575.0603 YYYY= -441.8564 ZZZZ= -253.1812 XXXY= -10.9178 XXXZ= -12.7478 YYYX= -15.9266 YYYZ= -1.8171 ZZZX= 1.2865 ZZZY= -0.7455 XXYY= -179.2455 XXZZ= -134.0509 YYZZ= -111.7193 XXYZ= -2.9539 YYXZ= -4.0739 ZZXY= -0.9915 N-N= 3.259987326290D+02 E-N=-1.258877976983D+03 KE= 2.615695663639D+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 -0.009193034 -0.008407936 0.004072565 2 6 0.002079123 0.022827587 -0.011861548 3 6 0.005792210 -0.008063489 0.009054565 4 6 -0.000450453 0.008461507 0.003859295 5 1 0.002377257 -0.003366140 -0.001023990 6 1 0.001500293 -0.003503011 -0.000876495 7 1 0.005332525 -0.004593572 0.001871922 8 6 0.004035069 0.001083391 -0.008178450 9 1 0.000725708 -0.000956111 0.003872792 10 1 0.004042692 -0.004002096 0.005165185 11 1 -0.000265387 -0.000740780 0.003998664 12 6 -0.001455251 -0.009587536 0.002458337 13 1 0.001531115 0.003608739 -0.000659614 14 1 0.005342557 0.004710345 0.001917339 15 1 0.002045693 0.005449629 -0.000365127 16 5 0.010906251 -0.035354037 -0.010223572 17 1 0.002119631 0.016195293 0.033623447 18 1 -0.026247368 0.020594508 -0.023124434 19 1 -0.003067143 -0.004623168 0.003570411 20 1 0.000694238 0.000318453 -0.004325473 21 1 -0.004391009 -0.002314186 -0.005433384 22 1 -0.003454718 0.002262611 -0.007392437 ------------------------------------------------------------------- Cartesian Forces: Max 0.035354037 RMS 0.009754120 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.040569519 RMS 0.008098916 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=-3.39424770D-02 EMin= 2.36824211D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.923 Iteration 1 RMS(Cart)= 0.12870317 RMS(Int)= 0.00450958 Iteration 2 RMS(Cart)= 0.00603644 RMS(Int)= 0.00124115 Iteration 3 RMS(Cart)= 0.00002497 RMS(Int)= 0.00124104 Iteration 4 RMS(Cart)= 0.00000006 RMS(Int)= 0.00124104 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91018 0.01308 0.00000 0.03781 0.03781 2.94799 R2 2.05980 0.00079 0.00000 0.00190 0.00190 2.06170 R3 2.05980 -0.00215 0.00000 -0.00519 -0.00519 2.05461 R4 2.05980 -0.00101 0.00000 -0.00244 -0.00244 2.05736 R5 2.91018 0.03584 0.00000 0.10360 0.10360 3.01378 R6 2.96687 0.00750 0.00000 0.02352 0.02352 2.99039 R7 2.05980 0.00641 0.00000 0.01548 0.01548 2.07528 R8 2.91018 0.00530 0.00000 0.01533 0.01533 2.92551 R9 2.91018 0.00486 0.00000 0.01404 0.01404 2.92422 R10 2.91018 0.00582 0.00000 0.01681 0.01681 2.92699 R11 2.05980 0.00190 0.00000 0.00459 0.00459 2.06439 R12 2.05980 0.00186 0.00000 0.00449 0.00449 2.06430 R13 2.05980 -0.00187 0.00000 -0.00452 -0.00452 2.05528 R14 2.05980 0.00198 0.00000 0.00477 0.00477 2.06457 R15 2.05980 -0.00345 0.00000 -0.00833 -0.00833 2.05147 R16 2.05980 0.00206 0.00000 0.00498 0.00498 2.06478 R17 2.05980 0.00122 0.00000 0.00296 0.00296 2.06276 R18 2.05980 -0.00192 0.00000 -0.00463 -0.00463 2.05517 R19 2.05980 0.00336 0.00000 0.00812 0.00812 2.06792 R20 2.11649 0.03694 0.00000 0.09747 0.09747 2.21397 R21 2.11649 0.04057 0.00000 0.10707 0.10707 2.22356 A1 1.91063 0.00227 0.00000 0.00589 0.00585 1.91648 A2 1.91063 0.00707 0.00000 0.03489 0.03406 1.94470 A3 1.91063 0.01026 0.00000 0.05245 0.05152 1.96216 A4 1.91063 -0.00635 0.00000 -0.03746 -0.03740 1.87323 A5 1.91063 -0.00686 0.00000 -0.03520 -0.03535 1.87528 A6 1.91063 -0.00638 0.00000 -0.02057 -0.02211 1.88853 A7 1.91063 0.01962 0.00000 0.11652 0.11556 2.02620 A8 1.91063 -0.01241 0.00000 -0.02993 -0.03853 1.87210 A9 1.91063 -0.00465 0.00000 -0.05474 -0.05411 1.85652 A10 1.91063 0.00642 0.00000 0.06506 0.06290 1.97354 A11 1.91063 -0.01033 0.00000 -0.06356 -0.06020 1.85043 A12 1.91063 0.00136 0.00000 -0.03334 -0.03427 1.87637 A13 1.91063 0.00268 0.00000 0.02703 0.02715 1.93779 A14 1.91063 0.00222 0.00000 0.01856 0.01919 1.92982 A15 1.91063 0.00260 0.00000 0.03955 0.03955 1.95018 A16 1.91063 -0.00586 0.00000 -0.05644 -0.05695 1.85369 A17 1.91063 -0.00007 0.00000 -0.00738 -0.00947 1.90116 A18 1.91063 -0.00158 0.00000 -0.02132 -0.02269 1.88794 A19 1.91063 0.00294 0.00000 0.01150 0.01136 1.92199 A20 1.91063 0.00293 0.00000 0.01462 0.01432 1.92495 A21 1.91063 0.00842 0.00000 0.04185 0.04144 1.95207 A22 1.91063 -0.00376 0.00000 -0.02147 -0.02148 1.88915 A23 1.91063 -0.00600 0.00000 -0.02990 -0.03015 1.88049 A24 1.91063 -0.00453 0.00000 -0.01661 -0.01716 1.89348 A25 1.91063 0.00242 0.00000 0.00945 0.00930 1.91993 A26 1.91063 0.00869 0.00000 0.04383 0.04339 1.95403 A27 1.91063 0.00291 0.00000 0.01345 0.01318 1.92381 A28 1.91063 -0.00538 0.00000 -0.02481 -0.02511 1.88552 A29 1.91063 -0.00382 0.00000 -0.02311 -0.02309 1.88754 A30 1.91063 -0.00483 0.00000 -0.01881 -0.01933 1.89130 A31 1.91063 0.00234 0.00000 0.00775 0.00766 1.91829 A32 1.91063 0.00849 0.00000 0.04296 0.04241 1.95304 A33 1.91063 0.00475 0.00000 0.02339 0.02293 1.93356 A34 1.91063 -0.00578 0.00000 -0.02911 -0.02928 1.88135 A35 1.91063 -0.00474 0.00000 -0.02772 -0.02771 1.88292 A36 1.91063 -0.00505 0.00000 -0.01727 -0.01811 1.89252 A37 2.09440 0.00711 0.00000 0.03384 0.03383 2.12823 A38 2.09440 -0.00210 0.00000 -0.00997 -0.00998 2.08441 A39 2.09440 -0.00502 0.00000 -0.02387 -0.02389 2.07051 D1 3.14159 -0.00491 0.00000 -0.05562 -0.05544 3.08616 D2 -1.04720 0.00736 0.00000 0.07708 0.07601 -0.97118 D3 1.04720 -0.00142 0.00000 -0.01560 -0.01454 1.03265 D4 -1.04720 -0.00697 0.00000 -0.07652 -0.07681 -1.12401 D5 1.04720 0.00530 0.00000 0.05618 0.05464 1.10184 D6 3.14159 -0.00349 0.00000 -0.03651 -0.03592 3.10567 D7 1.04720 -0.00418 0.00000 -0.04823 -0.04775 0.99945 D8 3.14159 0.00809 0.00000 0.08447 0.08370 -3.05790 D9 -1.04720 -0.00069 0.00000 -0.00822 -0.00686 -1.05406 D10 -1.04720 -0.00029 0.00000 0.06035 0.06307 -0.98412 D11 3.14159 0.00388 0.00000 0.10155 0.10454 -3.03706 D12 1.04720 0.00286 0.00000 0.09208 0.09501 1.14221 D13 3.14159 -0.00103 0.00000 -0.01418 -0.01718 3.12441 D14 1.04720 0.00314 0.00000 0.02702 0.02428 1.07148 D15 -1.04720 0.00212 0.00000 0.01756 0.01476 -1.03244 D16 1.04720 -0.00030 0.00000 0.02573 0.02554 1.07274 D17 -1.04720 0.00387 0.00000 0.06693 0.06701 -0.98019 D18 3.14159 0.00285 0.00000 0.05747 0.05748 -3.08411 D19 -2.77609 -0.01125 0.00000 -0.09761 -0.09618 -2.87226 D20 0.36551 -0.01086 0.00000 -0.08805 -0.08662 0.27889 D21 -0.68169 0.00910 0.00000 0.06660 0.06567 -0.61602 D22 2.45990 0.00949 0.00000 0.07616 0.07523 2.53513 D23 1.41271 0.00122 0.00000 0.00819 0.00769 1.42039 D24 -1.72889 0.00161 0.00000 0.01774 0.01725 -1.71164 D25 3.14159 0.00205 0.00000 0.03349 0.03362 -3.10797 D26 -1.04720 0.00103 0.00000 0.02318 0.02311 -1.02408 D27 1.04720 0.00244 0.00000 0.03743 0.03758 1.08478 D28 -1.04720 0.00283 0.00000 0.03821 0.03796 -1.00924 D29 1.04720 0.00181 0.00000 0.02790 0.02745 1.07465 D30 3.14159 0.00322 0.00000 0.04215 0.04192 -3.09968 D31 1.04720 -0.00274 0.00000 -0.02699 -0.02668 1.02052 D32 3.14159 -0.00376 0.00000 -0.03729 -0.03719 3.10441 D33 -1.04720 -0.00235 0.00000 -0.02304 -0.02272 -1.06992 D34 3.14159 -0.00189 0.00000 -0.03048 -0.03055 3.11104 D35 -1.04720 -0.00166 0.00000 -0.02824 -0.02828 -1.07548 D36 1.04720 -0.00048 0.00000 -0.01621 -0.01605 1.03115 D37 1.04720 -0.00294 0.00000 -0.04039 -0.04004 1.00716 D38 3.14159 -0.00272 0.00000 -0.03815 -0.03777 3.10382 D39 -1.04720 -0.00153 0.00000 -0.02612 -0.02554 -1.07274 D40 -1.04720 0.00170 0.00000 0.01626 0.01572 -1.03148 D41 1.04720 0.00192 0.00000 0.01850 0.01799 1.06519 D42 3.14159 0.00311 0.00000 0.03053 0.03022 -3.11138 D43 3.14159 -0.00131 0.00000 -0.02186 -0.02197 3.11962 D44 -1.04720 -0.00177 0.00000 -0.02646 -0.02669 -1.07389 D45 1.04720 0.00016 0.00000 -0.00698 -0.00681 1.04038 D46 -1.04720 0.00352 0.00000 0.03094 0.03092 -1.01627 D47 1.04720 0.00307 0.00000 0.02634 0.02620 1.07340 D48 3.14159 0.00499 0.00000 0.04583 0.04608 -3.09551 D49 1.04720 -0.00466 0.00000 -0.05575 -0.05577 0.99143 D50 3.14159 -0.00511 0.00000 -0.06035 -0.06049 3.08110 D51 -1.04720 -0.00319 0.00000 -0.04087 -0.04061 -1.08781 Item Value Threshold Converged? Maximum Force 0.040570 0.000450 NO RMS Force 0.008099 0.000300 NO Maximum Displacement 0.450878 0.001800 NO RMS Displacement 0.129899 0.001200 NO Predicted change in Energy=-2.037320D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.157240 -0.030710 -0.053544 2 6 0 -0.000628 0.052795 1.496335 3 6 0 1.493619 0.023382 2.052952 4 6 0 2.242114 -1.242125 1.568285 5 1 0 3.251571 -1.264519 1.985289 6 1 0 1.716664 -2.141933 1.896215 7 1 0 2.330444 -1.269935 0.484627 8 6 0 1.496740 -0.038542 3.599142 9 1 0 2.523464 -0.089632 3.969057 10 1 0 1.023220 0.832571 4.041234 11 1 0 0.966505 -0.930037 3.942567 12 6 0 2.292521 1.277079 1.618124 13 1 0 3.301472 1.237214 2.032783 14 1 0 2.380309 1.347134 0.536389 15 1 0 1.813732 2.189621 1.986247 16 5 0 -0.819259 1.316317 1.983662 17 1 0 -0.669860 1.778045 3.050006 18 1 0 -1.609794 1.806198 1.262834 19 1 0 -0.494213 -0.838688 1.905794 20 1 0 -1.215533 -0.059314 -0.317157 21 1 0 0.275237 0.838064 -0.543767 22 1 0 0.307198 -0.922790 -0.470407 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.560008 0.000000 3 C 2.676861 1.594824 0.000000 4 C 3.139228 2.590731 1.548113 0.000000 5 H 4.159220 3.542766 2.180289 1.092427 0.000000 6 H 3.430792 2.815284 2.182407 1.092378 1.770234 7 H 2.830879 2.864798 2.198315 1.087608 1.760821 8 C 4.009716 2.583070 1.547432 2.475595 2.680853 9 H 4.834352 3.536337 2.178258 2.677891 2.417816 10 H 4.348097 2.851811 2.197573 3.450440 3.686495 11 H 4.247410 2.808088 2.181170 2.713262 3.027266 12 C 3.241314 2.602353 1.548896 2.520201 2.741223 13 H 4.233566 3.548872 2.177643 2.735894 2.502681 14 H 2.947140 2.875008 2.199660 2.790729 3.111131 15 H 3.602131 2.845689 2.190780 3.483545 3.741452 16 B 2.530407 1.582445 2.650639 4.011255 4.819997 17 H 3.628553 2.416248 2.958648 4.449327 5.076262 18 H 2.686447 2.391309 3.665228 4.921663 5.795180 19 H 2.146016 1.098191 2.171703 2.786423 3.770749 20 H 1.091006 2.185707 3.600522 4.112086 5.168055 21 H 1.087255 2.203353 2.981797 3.557605 4.435712 22 H 1.088707 2.216888 2.944516 2.828805 3.849227 6 7 8 9 10 6 H 0.000000 7 H 1.769092 0.000000 8 C 2.715249 3.451318 0.000000 9 H 3.026473 3.683969 1.092524 0.000000 10 H 3.732243 4.333454 1.085590 1.762497 0.000000 11 H 2.493789 3.732722 1.092636 1.769492 1.766278 12 C 3.478303 2.788107 2.507699 2.729123 2.771312 13 H 3.734822 3.102496 2.708891 2.472847 3.063991 14 H 3.803043 2.618056 3.475809 3.723975 3.793468 15 H 4.333577 3.806624 2.768867 3.103264 2.586400 16 B 4.289294 4.342400 3.131976 4.134281 2.803987 17 H 4.732119 4.987302 2.880225 3.811848 2.177837 18 H 5.201368 5.059020 4.302552 5.291657 3.949711 19 H 2.566420 3.191297 2.733414 3.731556 3.107380 20 H 4.223043 3.831764 4.763849 5.687938 4.980266 21 H 4.112372 3.118514 4.407290 5.126473 4.645616 22 H 3.012275 2.264094 4.331065 5.031383 4.893759 11 12 13 14 15 11 H 0.000000 12 C 3.468820 0.000000 13 H 3.714340 1.091564 0.000000 14 H 4.334328 1.087550 1.760630 0.000000 15 H 3.778525 1.094297 1.767092 1.769995 0.000000 16 B 3.474532 3.133422 4.121782 3.511806 2.774042 17 H 3.287562 3.328206 4.135060 3.975863 2.732985 18 H 4.615763 3.954019 5.003709 4.081591 3.520067 19 H 2.508084 3.510714 4.328131 3.862119 3.808377 20 H 4.864638 4.223471 5.254192 3.954329 4.420388 21 H 4.871471 2.989306 3.994500 2.420170 3.254942 22 H 4.461959 3.625313 4.460633 3.234808 4.241685 16 17 18 19 20 16 B 0.000000 17 H 1.171581 0.000000 18 H 1.176657 2.019469 0.000000 19 H 2.180772 2.861357 2.941656 0.000000 20 H 2.709827 3.874460 2.476277 2.463583 0.000000 21 H 2.795451 3.833012 2.784678 3.066578 1.754717 22 H 3.507842 4.543397 3.758504 2.509116 1.757209 21 22 21 H 0.000000 22 H 1.762671 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 1.887730 -1.013455 -0.009357 2 6 0 0.913501 0.112213 -0.475591 3 6 0 -0.601671 -0.029408 0.001545 4 6 0 -1.199045 -1.387083 -0.441758 5 1 0 -2.246079 -1.454282 -0.137451 6 1 0 -1.151942 -1.484868 -1.528731 7 1 0 -0.669973 -2.226662 0.003306 8 6 0 -1.481635 1.063403 -0.651122 9 1 0 -2.522270 0.938931 -0.342587 10 1 0 -1.164501 2.062405 -0.368411 11 1 0 -1.437596 0.983488 -1.739941 12 6 0 -0.733184 0.099218 1.539478 13 1 0 -1.782204 0.020305 1.830752 14 1 0 -0.184002 -0.681741 2.060311 15 1 0 -0.361692 1.070173 1.881132 16 5 0 1.565188 1.495612 -0.068597 17 1 0 0.947232 2.490832 -0.052169 18 1 0 2.705692 1.535309 0.218100 19 1 0 0.891250 0.067533 -1.572647 20 1 0 2.877351 -0.846503 -0.437226 21 1 0 1.999298 -1.019304 1.072143 22 1 0 1.559327 -2.003005 -0.322765 --------------------------------------------------------------------- Rotational constants (GHZ): 3.0669090 2.1253628 1.7824584 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 318.5752202908 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-1704971/262225/Gau-13071.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999471 0.019272 0.025658 0.005341 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) = -262.581702789 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 0.004829344 -0.006426624 0.007735798 2 6 0.005475757 0.015127496 -0.005904484 3 6 0.001036096 -0.003838376 0.000098733 4 6 -0.004763777 0.005297866 -0.000038569 5 1 0.000273991 -0.000567832 0.000151673 6 1 0.000496415 -0.001309091 -0.000563142 7 1 0.000506601 -0.000880707 -0.002654150 8 6 -0.002895976 -0.000855597 -0.006321084 9 1 0.000006615 -0.000490252 0.000159325 10 1 -0.001054892 0.001841889 0.002010990 11 1 -0.000149148 -0.000175217 0.001641580 12 6 -0.006727634 -0.004626398 0.002383535 13 1 0.000752280 0.000726376 0.000110734 14 1 0.000089514 0.000556988 -0.003072039 15 1 0.000772889 0.000765341 -0.000311799 16 5 0.006403410 -0.014864411 -0.000141875 17 1 0.000491609 0.005119288 0.008260970 18 1 -0.006173836 0.003722199 -0.003847073 19 1 -0.002238992 -0.000078750 0.003811780 20 1 -0.000140620 0.000258113 0.000426855 21 1 0.001436596 0.002199291 -0.002024664 22 1 0.001573756 -0.001501590 -0.001913094 ------------------------------------------------------------------- Cartesian Forces: Max 0.015127496 RMS 0.004088565 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013091278 RMS 0.002671511 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= 6.57D-01 TightC=F SS= 1.41D+00 RLast= 4.56D-01 DXNew= 5.0454D-01 1.3678D+00 Trust test= 6.57D-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 0.04290 0.04557 Eigenvalues --- 0.04758 0.05246 0.05349 0.05376 0.05386 Eigenvalues --- 0.05543 0.05568 0.05574 0.05590 0.05870 Eigenvalues --- 0.06373 0.14250 0.14490 0.15285 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 0.16069 0.17511 0.20848 0.26099 Eigenvalues --- 0.27565 0.28519 0.28519 0.28519 0.28586 Eigenvalues --- 0.31534 0.33256 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 0.36814 RFO step: Lambda=-4.23920321D-03 EMin= 2.36782600D-03 Quartic linear search produced a step of -0.05607. Iteration 1 RMS(Cart)= 0.06192358 RMS(Int)= 0.00137051 Iteration 2 RMS(Cart)= 0.00207786 RMS(Int)= 0.00029894 Iteration 3 RMS(Cart)= 0.00000161 RMS(Int)= 0.00029894 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00029894 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.94799 -0.00468 -0.00212 -0.01020 -0.01232 2.93567 R2 2.06170 0.00003 -0.00011 0.00032 0.00022 2.06192 R3 2.05461 0.00324 0.00029 0.00797 0.00826 2.06287 R4 2.05736 0.00263 0.00014 0.00671 0.00685 2.06421 R5 3.01378 -0.01309 -0.00581 -0.02884 -0.03465 2.97913 R6 2.99039 -0.00387 -0.00132 -0.01065 -0.01197 2.97842 R7 2.07528 0.00249 -0.00087 0.00871 0.00784 2.08312 R8 2.92551 -0.00279 -0.00086 -0.00704 -0.00790 2.91761 R9 2.92422 -0.00253 -0.00079 -0.00636 -0.00715 2.91708 R10 2.92699 -0.00447 -0.00094 -0.01232 -0.01326 2.91373 R11 2.06439 0.00032 -0.00026 0.00147 0.00121 2.06560 R12 2.06430 0.00067 -0.00025 0.00239 0.00213 2.06643 R13 2.05528 0.00271 0.00025 0.00663 0.00688 2.06216 R14 2.06457 0.00008 -0.00027 0.00086 0.00059 2.06516 R15 2.05147 0.00276 0.00047 0.00626 0.00672 2.05819 R16 2.06478 0.00073 -0.00028 0.00261 0.00234 2.06712 R17 2.06276 0.00071 -0.00017 0.00229 0.00212 2.06488 R18 2.05517 0.00310 0.00026 0.00766 0.00792 2.06309 R19 2.06792 0.00020 -0.00046 0.00160 0.00115 2.06907 R20 2.21397 0.00960 -0.00547 0.04116 0.03570 2.24967 R21 2.22356 0.00805 -0.00600 0.03789 0.03189 2.25545 A1 1.91648 -0.00089 -0.00033 -0.00393 -0.00425 1.91223 A2 1.94470 0.00061 -0.00191 0.00681 0.00493 1.94963 A3 1.96216 0.00125 -0.00289 0.01439 0.01154 1.97369 A4 1.87323 -0.00000 0.00210 -0.00613 -0.00403 1.86920 A5 1.87528 0.00010 0.00198 -0.00201 -0.00002 1.87527 A6 1.88853 -0.00113 0.00124 -0.01039 -0.00910 1.87942 A7 2.02620 -0.00943 -0.00648 -0.02052 -0.02854 1.99766 A8 1.87210 0.00869 0.00216 0.05675 0.05939 1.93149 A9 1.85652 0.00157 0.00303 -0.00319 -0.00027 1.85625 A10 1.97354 0.00167 -0.00353 0.02832 0.02473 1.99827 A11 1.85043 0.00178 0.00338 -0.02682 -0.02383 1.82660 A12 1.87637 -0.00442 0.00192 -0.04190 -0.03962 1.83674 A13 1.93779 -0.00094 -0.00152 -0.01394 -0.01551 1.92228 A14 1.92982 -0.00093 -0.00108 -0.00617 -0.00705 1.92277 A15 1.95018 -0.00107 -0.00222 -0.01825 -0.02048 1.92970 A16 1.85369 0.00186 0.00319 0.02214 0.02522 1.87890 A17 1.90116 0.00005 0.00053 0.00208 0.00209 1.90326 A18 1.88794 0.00124 0.00127 0.01701 0.01812 1.90606 A19 1.92199 0.00020 -0.00064 0.00246 0.00182 1.92381 A20 1.92495 0.00160 -0.00080 0.01103 0.01021 1.93516 A21 1.95207 0.00081 -0.00232 0.01010 0.00777 1.95984 A22 1.88915 -0.00094 0.00120 -0.00844 -0.00725 1.88190 A23 1.88049 -0.00053 0.00169 -0.00705 -0.00535 1.87514 A24 1.89348 -0.00126 0.00096 -0.00926 -0.00831 1.88517 A25 1.91993 -0.00036 -0.00052 -0.00184 -0.00234 1.91759 A26 1.95403 0.00107 -0.00243 0.01247 0.01002 1.96404 A27 1.92381 0.00186 -0.00074 0.01262 0.01185 1.93566 A28 1.88552 -0.00041 0.00141 -0.00610 -0.00466 1.88086 A29 1.88754 -0.00094 0.00129 -0.00979 -0.00849 1.87906 A30 1.89130 -0.00135 0.00108 -0.00856 -0.00753 1.88377 A31 1.91829 0.00082 -0.00043 0.00607 0.00563 1.92392 A32 1.95304 -0.00013 -0.00238 0.00450 0.00214 1.95519 A33 1.93356 0.00135 -0.00129 0.01054 0.00926 1.94282 A34 1.88135 -0.00034 0.00164 -0.00553 -0.00389 1.87746 A35 1.88292 -0.00105 0.00155 -0.00916 -0.00763 1.87529 A36 1.89252 -0.00076 0.00102 -0.00750 -0.00645 1.88608 A37 2.12823 0.00139 -0.00190 0.01232 0.01037 2.13859 A38 2.08441 0.00061 0.00056 0.00215 0.00265 2.08707 A39 2.07051 -0.00200 0.00134 -0.01463 -0.01335 2.05716 D1 3.08616 -0.00142 0.00311 -0.04322 -0.04002 3.04613 D2 -0.97118 0.00103 -0.00426 0.02793 0.02352 -0.94767 D3 1.03265 0.00078 0.00082 0.00488 0.00575 1.03840 D4 -1.12401 -0.00162 0.00431 -0.04911 -0.04470 -1.16871 D5 1.10184 0.00083 -0.00306 0.02204 0.01884 1.12067 D6 3.10567 0.00058 0.00201 -0.00101 0.00107 3.10674 D7 0.99945 -0.00175 0.00268 -0.04735 -0.04459 0.95485 D8 -3.05790 0.00070 -0.00469 0.02380 0.01895 -3.03895 D9 -1.05406 0.00045 0.00038 0.00075 0.00118 -1.05288 D10 -0.98412 0.00396 -0.00354 0.12519 0.12101 -0.86312 D11 -3.03706 0.00283 -0.00586 0.11033 0.10388 -2.93318 D12 1.14221 0.00261 -0.00533 0.10522 0.09932 1.24153 D13 3.12441 -0.00165 0.00096 0.03788 0.03910 -3.11967 D14 1.07148 -0.00279 -0.00136 0.02301 0.02198 1.09346 D15 -1.03244 -0.00300 -0.00083 0.01791 0.01742 -1.01502 D16 1.07274 0.00168 -0.00143 0.09029 0.08910 1.16184 D17 -0.98019 0.00055 -0.00376 0.07542 0.07197 -0.90822 D18 -3.08411 0.00033 -0.00322 0.07032 0.06742 -3.01670 D19 -2.87226 0.00299 0.00539 0.02181 0.02597 -2.84629 D20 0.27889 0.00316 0.00486 0.04250 0.04612 0.32501 D21 -0.61602 -0.00122 -0.00368 0.06161 0.05879 -0.55723 D22 2.53513 -0.00105 -0.00422 0.08230 0.07894 2.61408 D23 1.42039 -0.00090 -0.00043 0.01817 0.01812 1.43851 D24 -1.71164 -0.00073 -0.00097 0.03886 0.03827 -1.67337 D25 -3.10797 -0.00039 -0.00188 0.00241 0.00054 -3.10744 D26 -1.02408 -0.00042 -0.00130 0.00044 -0.00084 -1.02492 D27 1.08478 -0.00038 -0.00211 0.00305 0.00097 1.08574 D28 -1.00924 -0.00089 -0.00213 0.00073 -0.00143 -1.01067 D29 1.07465 -0.00093 -0.00154 -0.00123 -0.00280 1.07184 D30 -3.09968 -0.00089 -0.00235 0.00137 -0.00100 -3.10068 D31 1.02052 0.00155 0.00150 0.03326 0.03476 1.05527 D32 3.10441 0.00151 0.00208 0.03129 0.03338 3.13779 D33 -1.06992 0.00156 0.00127 0.03390 0.03519 -1.03473 D34 3.11104 0.00002 0.00171 -0.01522 -0.01350 3.09754 D35 -1.07548 -0.00004 0.00159 -0.01599 -0.01442 -1.08990 D36 1.03115 0.00025 0.00090 -0.00984 -0.00891 1.02223 D37 1.00716 0.00055 0.00224 -0.00842 -0.00607 1.00109 D38 3.10382 0.00049 0.00212 -0.00918 -0.00699 3.09683 D39 -1.07274 0.00077 0.00143 -0.00303 -0.00148 -1.07422 D40 -1.03148 -0.00107 -0.00088 -0.03059 -0.03157 -1.06305 D41 1.06519 -0.00114 -0.00101 -0.03136 -0.03249 1.03269 D42 -3.11138 -0.00085 -0.00169 -0.02521 -0.02699 -3.13836 D43 3.11962 0.00035 0.00123 0.01328 0.01448 3.13410 D44 -1.07389 0.00039 0.00150 0.01330 0.01476 -1.05913 D45 1.04038 0.00028 0.00038 0.01417 0.01450 1.05488 D46 -1.01627 -0.00152 -0.00173 -0.01513 -0.01685 -1.03312 D47 1.07340 -0.00148 -0.00147 -0.01511 -0.01657 1.05683 D48 -3.09551 -0.00159 -0.00258 -0.01423 -0.01683 -3.11234 D49 0.99143 0.00135 0.00313 0.02112 0.02429 1.01571 D50 3.08110 0.00139 0.00339 0.02114 0.02457 3.10567 D51 -1.08781 0.00128 0.00228 0.02201 0.02430 -1.06351 Item Value Threshold Converged? Maximum Force 0.013091 0.000450 NO RMS Force 0.002672 0.000300 NO Maximum Displacement 0.187536 0.001800 NO RMS Displacement 0.062472 0.001200 NO Predicted change in Energy=-2.491749D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.106445 -0.094318 -0.027292 2 6 0 0.015328 0.097228 1.509527 3 6 0 1.491459 0.037448 2.059784 4 6 0 2.211872 -1.214346 1.514127 5 1 0 3.224062 -1.275790 1.922170 6 1 0 1.679768 -2.125852 1.800103 7 1 0 2.298044 -1.201112 0.426365 8 6 0 1.481564 -0.062337 3.600174 9 1 0 2.505069 -0.148607 3.973380 10 1 0 1.028119 0.808355 4.071898 11 1 0 0.932090 -0.948679 3.930373 12 6 0 2.278048 1.294697 1.637893 13 1 0 3.297664 1.251243 2.028357 14 1 0 2.344631 1.390877 0.552438 15 1 0 1.814294 2.205056 2.031586 16 5 0 -0.806855 1.356927 1.979952 17 1 0 -0.636090 1.874075 3.038547 18 1 0 -1.657203 1.803642 1.271521 19 1 0 -0.489602 -0.767177 1.971053 20 1 0 -1.160033 -0.136109 -0.307913 21 1 0 0.338624 0.738824 -0.574496 22 1 0 0.363875 -1.013851 -0.382880 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.553489 0.000000 3 C 2.631832 1.576489 0.000000 4 C 3.000837 2.558330 1.543931 0.000000 5 H 4.035907 3.514460 2.178404 1.093070 0.000000 6 H 3.264515 2.792290 2.186952 1.093508 1.767016 7 H 2.685584 2.840725 2.202877 1.091251 1.760829 8 C 3.959962 2.558538 1.543651 2.492401 2.706375 9 H 4.777900 3.511384 2.173448 2.696236 2.448460 10 H 4.348035 2.845557 2.203994 3.469118 3.713106 11 H 4.179904 2.791930 2.187337 2.747120 3.064803 12 C 3.223043 2.563262 1.541879 2.512965 2.753754 13 H 4.198117 3.517765 2.176388 2.742719 2.530334 14 H 2.923981 2.831114 2.198128 2.780226 3.124208 15 H 3.635290 2.819887 2.191698 3.481111 3.757087 16 B 2.574046 1.576111 2.651347 3.992636 4.814854 17 H 3.681638 2.432988 2.976179 4.469126 5.105753 18 H 2.773809 2.401219 3.695250 4.912927 5.808011 19 H 2.143112 1.102341 2.140069 2.776095 3.748650 20 H 1.091121 2.176926 3.559005 3.981478 5.049003 21 H 1.091625 2.204386 2.959795 3.418520 4.314830 22 H 1.092330 2.221978 2.888473 2.655923 3.682735 6 7 8 9 10 6 H 0.000000 7 H 1.767644 0.000000 8 C 2.745475 3.469368 0.000000 9 H 3.051845 3.705664 1.092835 0.000000 10 H 3.767661 4.352078 1.089147 1.762629 0.000000 11 H 2.546137 3.769301 1.093872 1.765284 1.765338 12 C 3.476264 2.774395 2.515249 2.754844 2.779071 13 H 3.751594 3.095104 2.737576 2.524064 3.085943 14 H 3.790263 2.595472 3.485027 3.754810 3.802518 15 H 4.339175 3.796410 2.777094 3.128492 2.594556 16 B 4.283152 4.312493 3.142656 4.148400 2.836247 17 H 4.785014 4.988929 2.923965 3.851238 2.230060 18 H 5.182249 5.038533 4.330861 5.332525 4.005454 19 H 2.565422 3.216416 2.652608 3.655133 3.033040 20 H 4.057989 3.692112 4.717692 5.635832 4.986258 21 H 3.955219 2.933326 4.401823 5.115095 4.697789 22 H 2.780923 2.104983 4.244917 4.930554 4.858673 11 12 13 14 15 11 H 0.000000 12 C 3.478478 0.000000 13 H 3.748768 1.092688 0.000000 14 H 4.345025 1.091740 1.762415 0.000000 15 H 3.785462 1.094903 1.763563 1.769752 0.000000 16 B 3.484809 3.104433 4.106165 3.459887 2.755433 17 H 3.349998 3.284769 4.108871 3.911383 2.669813 18 H 4.620520 3.984903 5.042684 4.086825 3.576329 19 H 2.427569 3.467306 4.291933 3.834390 3.761086 20 H 4.795865 4.201639 5.220534 3.918490 4.449824 21 H 4.847032 2.994165 3.974083 2.391489 3.334531 22 H 4.351008 3.616210 4.421746 3.252835 4.277233 16 17 18 19 20 16 B 0.000000 17 H 1.190473 0.000000 18 H 1.193533 2.042061 0.000000 19 H 2.147683 2.852580 2.908908 0.000000 20 H 2.754672 3.938801 2.550377 2.457927 0.000000 21 H 2.866946 3.910619 2.919751 3.071452 1.755719 22 H 3.546008 4.587615 3.841883 2.516003 1.760212 21 22 21 H 0.000000 22 H 1.763299 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 1.827031 -1.039828 -0.022894 2 6 0 0.903725 0.137146 -0.441902 3 6 0 -0.600029 -0.022376 0.003736 4 6 0 -1.126744 -1.418438 -0.392881 5 1 0 -2.179377 -1.517986 -0.115652 6 1 0 -1.049041 -1.571915 -1.472773 7 1 0 -0.580637 -2.222955 0.102444 8 6 0 -1.479796 1.028882 -0.706000 9 1 0 -2.526976 0.885425 -0.428292 10 1 0 -1.203476 2.049446 -0.444587 11 1 0 -1.407914 0.928397 -1.792872 12 6 0 -0.733909 0.151060 1.529969 13 1 0 -1.778895 0.047042 1.831883 14 1 0 -0.156377 -0.595193 2.079023 15 1 0 -0.397257 1.142918 1.848869 16 5 0 1.555887 1.519658 -0.057884 17 1 0 0.929480 2.530689 -0.006330 18 1 0 2.727223 1.577190 0.163890 19 1 0 0.870524 0.128565 -1.543710 20 1 0 2.819862 -0.895969 -0.452005 21 1 0 1.949965 -1.090528 1.060601 22 1 0 1.461787 -2.012097 -0.361235 --------------------------------------------------------------------- Rotational constants (GHZ): 3.0231997 2.1897563 1.8079357 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 319.7742361861 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-1704971/262225/Gau-13071.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999939 0.010281 0.002119 -0.003333 Ang= 1.26 deg. ExpMin= 3.15D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -262.584211374 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 -0.000248923 -0.001601479 0.003374981 2 6 0.004325226 0.006429720 -0.004374692 3 6 -0.001153677 -0.001933741 -0.001204969 4 6 0.000240285 0.002019945 0.001187653 5 1 0.000192330 -0.000392544 0.000315805 6 1 0.000041892 -0.000416359 -0.000207794 7 1 0.000672442 0.000207256 0.000746576 8 6 0.000517068 -0.000612217 -0.003034589 9 1 0.000184910 -0.000071094 0.000603303 10 1 -0.000386999 0.000732756 -0.000169812 11 1 0.000031515 -0.000034885 0.000046773 12 6 -0.001057425 -0.001044975 0.001546301 13 1 0.000669769 0.000575953 -0.000230146 14 1 -0.000162270 -0.000246780 -0.000432813 15 1 0.000179012 -0.000244533 -0.000018719 16 5 0.001030283 -0.006527950 -0.000299272 17 1 0.000102845 0.000573758 0.000183266 18 1 -0.000762049 0.000298616 0.000447823 19 1 -0.003703380 0.000671140 0.001845236 20 1 -0.000311979 0.000394265 -0.000518343 21 1 0.000462525 0.000451722 -0.000374867 22 1 -0.000863399 0.000771425 0.000568298 ------------------------------------------------------------------- Cartesian Forces: Max 0.006527950 RMS 0.001691934 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004613602 RMS 0.000919173 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 9.5504D-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 0.00284 Eigenvalues --- 0.00365 0.00372 0.02874 0.04549 0.04742 Eigenvalues --- 0.04802 0.05174 0.05280 0.05297 0.05318 Eigenvalues --- 0.05507 0.05519 0.05542 0.05576 0.05713 Eigenvalues --- 0.06574 0.13764 0.14465 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 0.16284 0.18043 0.21210 0.24926 Eigenvalues --- 0.27402 0.28519 0.28519 0.28530 0.29644 Eigenvalues --- 0.31509 0.32485 0.34651 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34830 0.36726 RFO step: Lambda=-1.46626765D-03 EMin= 2.31512803D-03 Quartic linear search produced a step of 0.11078. Iteration 1 RMS(Cart)= 0.04747275 RMS(Int)= 0.00159648 Iteration 2 RMS(Cart)= 0.00175479 RMS(Int)= 0.00014707 Iteration 3 RMS(Cart)= 0.00000169 RMS(Int)= 0.00014706 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00014706 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93567 -0.00294 -0.00136 -0.01431 -0.01567 2.92000 R2 2.06192 0.00042 0.00002 0.00138 0.00140 2.06332 R3 2.06287 0.00072 0.00091 0.00425 0.00516 2.06803 R4 2.06421 -0.00121 0.00076 -0.00218 -0.00142 2.06279 R5 2.97913 -0.00027 -0.00384 -0.00940 -0.01324 2.96590 R6 2.97842 -0.00461 -0.00133 -0.02234 -0.02366 2.95475 R7 2.08312 0.00194 0.00087 0.00799 0.00886 2.09198 R8 2.91761 -0.00134 -0.00088 -0.00704 -0.00791 2.90969 R9 2.91708 -0.00255 -0.00079 -0.01154 -0.01233 2.90474 R10 2.91373 -0.00121 -0.00147 -0.00783 -0.00929 2.90443 R11 2.06560 0.00032 0.00013 0.00129 0.00142 2.06703 R12 2.06643 0.00027 0.00024 0.00137 0.00160 2.06804 R13 2.06216 -0.00069 0.00076 -0.00053 0.00023 2.06239 R14 2.06516 0.00038 0.00007 0.00135 0.00142 2.06658 R15 2.05819 0.00067 0.00074 0.00373 0.00448 2.06267 R16 2.06712 0.00003 0.00026 0.00064 0.00090 2.06801 R17 2.06488 0.00052 0.00024 0.00215 0.00238 2.06726 R18 2.06309 0.00040 0.00088 0.00315 0.00402 2.06712 R19 2.06907 -0.00029 0.00013 -0.00064 -0.00051 2.06856 R20 2.24967 0.00043 0.00395 0.00989 0.01385 2.26351 R21 2.25545 0.00039 0.00353 0.00884 0.01238 2.26783 A1 1.91223 0.00054 -0.00047 0.00297 0.00250 1.91473 A2 1.94963 -0.00003 0.00055 0.00055 0.00109 1.95072 A3 1.97369 -0.00025 0.00128 0.00074 0.00201 1.97570 A4 1.86920 -0.00028 -0.00045 -0.00265 -0.00310 1.86610 A5 1.87527 -0.00013 -0.00000 -0.00033 -0.00034 1.87493 A6 1.87942 0.00014 -0.00101 -0.00156 -0.00257 1.87686 A7 1.99766 0.00069 -0.00316 0.01014 0.00613 2.00378 A8 1.93149 0.00066 0.00658 0.02212 0.02834 1.95983 A9 1.85625 -0.00003 -0.00003 0.00190 0.00221 1.85846 A10 1.99827 -0.00036 0.00274 0.00844 0.01046 2.00873 A11 1.82660 0.00083 -0.00264 0.00504 0.00232 1.82892 A12 1.83674 -0.00205 -0.00439 -0.05651 -0.06065 1.77609 A13 1.92228 0.00212 -0.00172 0.02299 0.02132 1.94360 A14 1.92277 -0.00098 -0.00078 -0.01249 -0.01334 1.90943 A15 1.92970 -0.00054 -0.00227 -0.00851 -0.01085 1.91885 A16 1.87890 -0.00067 0.00279 0.00053 0.00336 1.88226 A17 1.90326 -0.00065 0.00023 -0.00133 -0.00112 1.90213 A18 1.90606 0.00071 0.00201 -0.00101 0.00086 1.90692 A19 1.92381 0.00008 0.00020 -0.00023 -0.00002 1.92379 A20 1.93516 0.00049 0.00113 0.00659 0.00770 1.94286 A21 1.95984 0.00012 0.00086 0.00276 0.00360 1.96344 A22 1.88190 -0.00036 -0.00080 -0.00460 -0.00541 1.87650 A23 1.87514 -0.00027 -0.00059 -0.00463 -0.00522 1.86992 A24 1.88517 -0.00011 -0.00092 -0.00053 -0.00148 1.88368 A25 1.91759 0.00088 -0.00026 0.00643 0.00616 1.92375 A26 1.96404 -0.00090 0.00111 -0.00493 -0.00382 1.96023 A27 1.93566 0.00008 0.00131 0.00314 0.00444 1.94010 A28 1.88086 0.00000 -0.00052 -0.00084 -0.00135 1.87951 A29 1.87906 -0.00032 -0.00094 -0.00229 -0.00325 1.87581 A30 1.88377 0.00028 -0.00083 -0.00167 -0.00251 1.88126 A31 1.92392 0.00118 0.00062 0.01049 0.01110 1.93502 A32 1.95519 -0.00071 0.00024 -0.00550 -0.00525 1.94993 A33 1.94282 -0.00007 0.00103 0.00146 0.00246 1.94528 A34 1.87746 -0.00026 -0.00043 -0.00234 -0.00275 1.87471 A35 1.87529 -0.00040 -0.00085 -0.00249 -0.00337 1.87192 A36 1.88608 0.00024 -0.00071 -0.00186 -0.00258 1.88350 A37 2.13859 -0.00009 0.00115 0.00152 0.00257 2.14116 A38 2.08707 0.00079 0.00029 0.00593 0.00613 2.09320 A39 2.05716 -0.00071 -0.00148 -0.00803 -0.00960 2.04756 D1 3.04613 0.00047 -0.00443 0.05937 0.05482 3.10096 D2 -0.94767 0.00120 0.00261 0.10113 0.10382 -0.84385 D3 1.03840 -0.00090 0.00064 0.04656 0.04723 1.08563 D4 -1.16871 0.00045 -0.00495 0.05833 0.05326 -1.11545 D5 1.12067 0.00118 0.00209 0.10009 0.10226 1.22293 D6 3.10674 -0.00092 0.00012 0.04552 0.04567 -3.13077 D7 0.95485 0.00042 -0.00494 0.05724 0.05218 1.00703 D8 -3.03895 0.00115 0.00210 0.09899 0.10118 -2.93777 D9 -1.05288 -0.00095 0.00013 0.04442 0.04459 -1.00829 D10 -0.86312 0.00002 0.01341 -0.00563 0.00765 -0.85546 D11 -2.93318 0.00013 0.01151 -0.01278 -0.00130 -2.93447 D12 1.24153 0.00024 0.01100 0.00220 0.01304 1.25457 D13 -3.11967 -0.00127 0.00433 -0.05576 -0.05142 3.11209 D14 1.09346 -0.00115 0.00243 -0.06291 -0.06037 1.03308 D15 -1.01502 -0.00105 0.00193 -0.04793 -0.04604 -1.06106 D16 1.16184 0.00087 0.00987 0.00507 0.01501 1.17685 D17 -0.90822 0.00098 0.00797 -0.00208 0.00606 -0.90216 D18 -3.01670 0.00109 0.00747 0.01291 0.02039 -2.99631 D19 -2.84629 -0.00048 0.00288 0.03038 0.03282 -2.81348 D20 0.32501 -0.00036 0.00511 0.05401 0.05867 0.38368 D21 -0.55723 0.00080 0.00651 0.07305 0.07974 -0.47749 D22 2.61408 0.00092 0.00875 0.09667 0.10559 2.71967 D23 1.43851 0.00035 0.00201 0.04818 0.05046 1.48897 D24 -1.67337 0.00046 0.00424 0.07180 0.07631 -1.59706 D25 -3.10744 0.00043 0.00006 0.07455 0.07459 -3.03285 D26 -1.02492 0.00035 -0.00009 0.07286 0.07274 -0.95218 D27 1.08574 0.00064 0.00011 0.07874 0.07884 1.16459 D28 -1.01067 0.00007 -0.00016 0.07308 0.07297 -0.93771 D29 1.07184 -0.00001 -0.00031 0.07139 0.07112 1.14296 D30 -3.10068 0.00028 -0.00011 0.07727 0.07722 -3.02346 D31 1.05527 0.00018 0.00385 0.07145 0.07527 1.13054 D32 3.13779 0.00010 0.00370 0.06976 0.07342 -3.07197 D33 -1.03473 0.00038 0.00390 0.07564 0.07952 -0.95521 D34 3.09754 0.00089 -0.00150 0.02094 0.01944 3.11699 D35 -1.08990 0.00090 -0.00160 0.02107 0.01946 -1.07044 D36 1.02223 0.00068 -0.00099 0.01773 0.01673 1.03897 D37 1.00109 -0.00072 -0.00067 -0.00003 -0.00066 1.00043 D38 3.09683 -0.00070 -0.00077 0.00010 -0.00065 3.09618 D39 -1.07422 -0.00092 -0.00016 -0.00324 -0.00337 -1.07759 D40 -1.06305 0.00005 -0.00350 0.00181 -0.00170 -1.06476 D41 1.03269 0.00007 -0.00360 0.00193 -0.00169 1.03100 D42 -3.13836 -0.00015 -0.00299 -0.00140 -0.00442 3.14041 D43 3.13410 -0.00087 0.00160 0.00420 0.00580 3.13991 D44 -1.05913 -0.00086 0.00164 0.00474 0.00636 -1.05277 D45 1.05488 -0.00109 0.00161 -0.00047 0.00111 1.05600 D46 -1.03312 0.00100 -0.00187 0.02650 0.02464 -1.00849 D47 1.05683 0.00102 -0.00184 0.02704 0.02519 1.08202 D48 -3.11234 0.00078 -0.00186 0.02183 0.01995 -3.09239 D49 1.01571 0.00023 0.00269 0.02580 0.02853 1.04424 D50 3.10567 0.00024 0.00272 0.02634 0.02908 3.13475 D51 -1.06351 0.00001 0.00269 0.02113 0.02384 -1.03967 Item Value Threshold Converged? Maximum Force 0.004614 0.000450 NO RMS Force 0.000919 0.000300 NO Maximum Displacement 0.189892 0.001800 NO RMS Displacement 0.047496 0.001200 NO Predicted change in Energy=-8.784864D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.102615 -0.087485 -0.030050 2 6 0 0.029841 0.113355 1.496302 3 6 0 1.497891 0.035195 2.045851 4 6 0 2.227356 -1.215107 1.521036 5 1 0 3.206184 -1.310668 1.999800 6 1 0 1.662890 -2.126565 1.740672 7 1 0 2.398531 -1.177348 0.443833 8 6 0 1.464944 -0.048031 3.580367 9 1 0 2.481097 -0.128295 3.976495 10 1 0 1.000889 0.830068 4.033140 11 1 0 0.910649 -0.929775 3.916336 12 6 0 2.283318 1.286744 1.622793 13 1 0 3.309546 1.248721 1.999800 14 1 0 2.337732 1.381887 0.534428 15 1 0 1.825807 2.199222 2.018130 16 5 0 -0.806124 1.331192 2.008986 17 1 0 -0.599115 1.859582 3.063821 18 1 0 -1.732767 1.735979 1.362705 19 1 0 -0.495541 -0.737187 1.971766 20 1 0 -1.156193 -0.058411 -0.315160 21 1 0 0.400687 0.707313 -0.589154 22 1 0 0.303277 -1.040191 -0.375231 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.545196 0.000000 3 C 2.624125 1.569485 0.000000 4 C 3.017642 2.567975 1.539743 0.000000 5 H 4.069965 3.517173 2.175255 1.093824 0.000000 6 H 3.226501 2.782770 2.189422 1.094357 1.764820 7 H 2.769133 2.895565 2.201790 1.091372 1.758155 8 C 3.936230 2.535526 1.537125 2.486803 2.669151 9 H 4.767561 3.495484 2.172743 2.697189 2.414764 10 H 4.309192 2.809299 2.197305 3.463760 3.685180 11 H 4.160543 2.778580 2.185117 2.748199 3.014577 12 C 3.211397 2.543816 1.536961 2.504545 2.782152 13 H 4.189102 3.506997 2.181022 2.733276 2.561475 14 H 2.903960 2.803701 2.191646 2.780280 3.186122 15 H 3.625311 2.801542 2.188905 3.473613 3.771618 16 B 2.581712 1.563589 2.643757 3.990456 4.803970 17 H 3.689122 2.429406 2.960082 4.452285 5.065859 18 H 2.814638 2.399489 3.714365 4.941311 5.837910 19 H 2.140974 1.107029 2.139120 2.801024 3.745989 20 H 1.091861 2.171998 3.553491 4.019698 5.094852 21 H 1.094356 2.199872 2.932379 3.389000 4.318071 22 H 1.091579 2.215416 2.906061 2.707121 3.760425 6 7 8 9 10 6 H 0.000000 7 H 1.767476 0.000000 8 C 2.782799 3.461906 0.000000 9 H 3.108288 3.686059 1.093585 0.000000 10 H 3.799386 4.343530 1.091516 1.764280 0.000000 11 H 2.594550 3.785943 1.094345 1.764171 1.766022 12 C 3.471240 2.734040 2.506682 2.753428 2.768203 13 H 3.764462 3.022713 2.753600 2.547513 3.104777 14 H 3.770898 2.561560 3.476229 3.761519 3.785847 15 H 4.337736 3.769304 2.760607 3.111580 2.572030 16 B 4.257242 4.360309 3.086947 4.099636 2.759279 17 H 4.770405 5.007311 2.857647 3.777874 2.135296 18 H 5.156801 5.138037 4.280896 5.297553 3.927439 19 H 2.577325 3.302117 2.627934 3.640064 2.990794 20 H 4.055975 3.803177 4.695274 5.626106 4.934583 21 H 3.879705 2.934346 4.368992 5.086403 4.662715 22 H 2.739671 2.253833 4.240354 4.950957 4.839242 11 12 13 14 15 11 H 0.000000 12 C 3.472394 0.000000 13 H 3.764793 1.093949 0.000000 14 H 4.337932 1.093870 1.763369 0.000000 15 H 3.772442 1.094633 1.762178 1.769598 0.000000 16 B 3.420126 3.113803 4.116506 3.472855 2.771393 17 H 3.284308 3.273091 4.096697 3.905265 2.662531 18 H 4.540366 4.049494 5.105706 4.168980 3.647962 19 H 2.407449 3.455450 4.292238 3.818881 3.743434 20 H 4.789224 4.170772 5.197159 3.873470 4.408341 21 H 4.820742 2.961883 3.931573 2.338724 3.324859 22 H 4.335739 3.650656 4.462907 3.291344 4.305818 16 17 18 19 20 16 B 0.000000 17 H 1.197800 0.000000 18 H 1.200083 2.047985 0.000000 19 H 2.091898 2.818957 2.831648 0.000000 20 H 2.730421 3.925118 2.523392 2.475324 0.000000 21 H 2.931885 3.958732 3.069126 3.073779 1.756497 22 H 3.541005 4.588036 3.856555 2.497662 1.759987 21 22 21 H 0.000000 22 H 1.763241 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 1.810302 -1.065242 -0.026690 2 6 0 0.909181 0.130647 -0.408087 3 6 0 -0.598043 -0.023554 0.001525 4 6 0 -1.161826 -1.387431 -0.437561 5 1 0 -2.237289 -1.432369 -0.243115 6 1 0 -1.013679 -1.552820 -1.509157 7 1 0 -0.703161 -2.220737 0.097528 8 6 0 -1.428523 1.072604 -0.685128 9 1 0 -2.485841 0.962405 -0.428491 10 1 0 -1.117777 2.075685 -0.387350 11 1 0 -1.346127 1.006638 -1.774372 12 6 0 -0.743366 0.110267 1.525737 13 1 0 -1.789615 0.006773 1.828023 14 1 0 -0.172015 -0.657258 2.055845 15 1 0 -0.399349 1.088480 1.876414 16 5 0 1.559205 1.504197 -0.039797 17 1 0 0.923741 2.514751 0.058653 18 1 0 2.748263 1.585454 0.100694 19 1 0 0.898264 0.175488 -1.514154 20 1 0 2.826567 -0.889490 -0.385128 21 1 0 1.873324 -1.196207 1.057971 22 1 0 1.472328 -2.011526 -0.453147 --------------------------------------------------------------------- Rotational constants (GHZ): 3.0268625 2.2082387 1.8156495 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 320.4571656837 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-1704971/262225/Gau-13071.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999883 -0.012193 0.004335 0.008123 Ang= -1.75 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) = -262.584982642 A.U. after 10 cycles NFock= 10 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 -0.001046032 0.000389000 -0.000266744 2 6 0.003895932 0.001792258 -0.001993076 3 6 -0.001309460 -0.000163103 0.000035059 4 6 0.000335439 -0.000786651 0.000045513 5 1 -0.000187918 0.000122776 -0.000018795 6 1 -0.000010416 0.000187862 -0.000003304 7 1 -0.000485378 0.000295451 -0.000119894 8 6 0.001499855 0.000062531 0.001992096 9 1 -0.000081809 0.000015930 0.000248386 10 1 0.000776826 -0.001037872 -0.000516742 11 1 0.000067104 -0.000085261 -0.000225063 12 6 0.001557696 0.001530938 -0.000616110 13 1 -0.000083294 -0.000111886 -0.000231075 14 1 0.000097167 -0.000133924 0.000846463 15 1 -0.000145193 -0.000334961 0.000083488 16 5 -0.003061464 0.000458000 0.000966762 17 1 -0.000671065 -0.000745438 -0.003178204 18 1 0.001569387 -0.001102847 0.001460598 19 1 -0.002856139 0.000196985 0.000598754 20 1 0.000158781 0.000048534 -0.000539262 21 1 -0.000281389 -0.000679108 0.000643818 22 1 0.000261371 0.000080785 0.000787329 ------------------------------------------------------------------- Cartesian Forces: Max 0.003895932 RMS 0.001093684 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003541576 RMS 0.000882173 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= -7.71D-04 DEPred=-8.78D-04 R= 8.78D-01 TightC=F SS= 1.41D+00 RLast= 3.87D-01 DXNew= 1.4270D+00 1.1604D+00 Trust test= 8.78D-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 0.00324 Eigenvalues --- 0.00358 0.00381 0.02013 0.04451 0.04692 Eigenvalues --- 0.05113 0.05200 0.05281 0.05297 0.05376 Eigenvalues --- 0.05436 0.05495 0.05527 0.05540 0.05835 Eigenvalues --- 0.06629 0.14094 0.14837 0.15199 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 --- 0.16235 0.16345 0.19961 0.20914 0.26324 Eigenvalues --- 0.28181 0.28519 0.28519 0.29318 0.30577 Eigenvalues --- 0.31495 0.33080 0.34507 0.34809 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.35467 0.39536 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 RFO step: Lambda=-1.06828948D-03. DidBck=F Rises=F RFO-DIIS coefs: 1.66544 -0.66544 Iteration 1 RMS(Cart)= 0.08371431 RMS(Int)= 0.00341671 Iteration 2 RMS(Cart)= 0.00405095 RMS(Int)= 0.00020981 Iteration 3 RMS(Cart)= 0.00001111 RMS(Int)= 0.00020960 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00020960 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92000 -0.00052 -0.01043 -0.00506 -0.01549 2.90451 R2 2.06332 -0.00001 0.00093 -0.00009 0.00084 2.06416 R3 2.06803 -0.00095 0.00343 -0.00174 0.00169 2.06973 R4 2.06279 -0.00022 -0.00094 0.00004 -0.00091 2.06188 R5 2.96590 0.00245 -0.00881 0.00024 -0.00857 2.95732 R6 2.95475 -0.00017 -0.01575 -0.00321 -0.01896 2.93579 R7 2.09198 0.00146 0.00590 0.00424 0.01014 2.10212 R8 2.90969 0.00002 -0.00527 -0.00151 -0.00678 2.90291 R9 2.90474 0.00150 -0.00821 0.00386 -0.00435 2.90040 R10 2.90443 0.00148 -0.00619 0.00314 -0.00304 2.90139 R11 2.06703 -0.00019 0.00095 -0.00066 0.00028 2.06731 R12 2.06804 -0.00015 0.00107 -0.00047 0.00060 2.06863 R13 2.06239 0.00005 0.00015 0.00097 0.00113 2.06352 R14 2.06658 0.00001 0.00094 -0.00014 0.00080 2.06738 R15 2.06267 -0.00138 0.00298 -0.00297 0.00001 2.06268 R16 2.06801 -0.00003 0.00060 -0.00015 0.00045 2.06846 R17 2.06726 -0.00015 0.00159 -0.00039 0.00120 2.06846 R18 2.06712 -0.00085 0.00268 -0.00152 0.00116 2.06828 R19 2.06856 -0.00019 -0.00034 -0.00088 -0.00122 2.06734 R20 2.26351 -0.00324 0.00921 -0.01228 -0.00307 2.26044 R21 2.26783 -0.00237 0.00824 -0.01032 -0.00208 2.26575 A1 1.91473 0.00110 0.00166 0.00838 0.01005 1.92479 A2 1.95072 -0.00022 0.00073 -0.00355 -0.00286 1.94785 A3 1.97570 -0.00126 0.00134 -0.01091 -0.00959 1.96611 A4 1.86610 -0.00023 -0.00206 0.00253 0.00046 1.86657 A5 1.87493 0.00017 -0.00022 0.00438 0.00418 1.87912 A6 1.87686 0.00049 -0.00171 0.00004 -0.00173 1.87513 A7 2.00378 -0.00185 0.00408 -0.01158 -0.00880 1.99498 A8 1.95983 -0.00120 0.01886 0.00294 0.02105 1.98088 A9 1.85846 0.00043 0.00147 -0.00562 -0.00375 1.85471 A10 2.00873 0.00354 0.00696 0.02427 0.03046 2.03919 A11 1.82892 0.00054 0.00154 0.01011 0.01203 1.84095 A12 1.77609 -0.00152 -0.04036 -0.02408 -0.06400 1.71209 A13 1.94360 -0.00129 0.01419 -0.01587 -0.00168 1.94192 A14 1.90943 0.00176 -0.00888 0.01843 0.00950 1.91893 A15 1.91885 0.00018 -0.00722 0.00171 -0.00559 1.91326 A16 1.88226 -0.00054 0.00224 -0.00298 -0.00070 1.88156 A17 1.90213 0.00062 -0.00075 -0.00286 -0.00360 1.89853 A18 1.90692 -0.00075 0.00057 0.00166 0.00216 1.90908 A19 1.92379 0.00002 -0.00002 0.00055 0.00053 1.92432 A20 1.94286 -0.00004 0.00512 -0.00039 0.00472 1.94758 A21 1.96344 -0.00067 0.00240 -0.00624 -0.00385 1.95959 A22 1.87650 0.00011 -0.00360 0.00219 -0.00141 1.87509 A23 1.86992 0.00040 -0.00347 0.00428 0.00081 1.87073 A24 1.88368 0.00023 -0.00099 0.00013 -0.00088 1.88281 A25 1.92375 0.00039 0.00410 0.00179 0.00588 1.92963 A26 1.96023 0.00008 -0.00254 -0.00084 -0.00337 1.95685 A27 1.94010 -0.00038 0.00295 -0.00211 0.00084 1.94093 A28 1.87951 -0.00024 -0.00090 -0.00044 -0.00133 1.87818 A29 1.87581 -0.00004 -0.00216 -0.00004 -0.00222 1.87359 A30 1.88126 0.00019 -0.00167 0.00171 0.00004 1.88130 A31 1.93502 0.00003 0.00739 0.00033 0.00771 1.94273 A32 1.94993 0.00010 -0.00350 -0.00166 -0.00515 1.94478 A33 1.94528 -0.00043 0.00164 -0.00289 -0.00127 1.94401 A34 1.87471 -0.00012 -0.00183 0.00005 -0.00177 1.87294 A35 1.87192 0.00024 -0.00224 0.00262 0.00035 1.87227 A36 1.88350 0.00021 -0.00172 0.00186 0.00013 1.88363 A37 2.14116 0.00091 0.00171 0.00498 0.00662 2.14779 A38 2.09320 -0.00050 0.00408 -0.00216 0.00185 2.09505 A39 2.04756 -0.00041 -0.00639 -0.00239 -0.00884 2.03871 D1 3.10096 -0.00077 0.03648 -0.00234 0.03415 3.13510 D2 -0.84385 0.00141 0.06908 0.02531 0.09440 -0.74945 D3 1.08563 -0.00070 0.03143 -0.00477 0.02662 1.11225 D4 -1.11545 -0.00049 0.03544 0.00402 0.03946 -1.07598 D5 1.22293 0.00170 0.06805 0.03167 0.09972 1.32265 D6 -3.13077 -0.00041 0.03039 0.00159 0.03194 -3.09884 D7 1.00703 -0.00093 0.03472 -0.00659 0.02817 1.03520 D8 -2.93777 0.00125 0.06733 0.02106 0.08842 -2.84935 D9 -1.00829 -0.00086 0.02967 -0.00902 0.02064 -0.98765 D10 -0.85546 0.00027 0.00509 0.12236 0.12742 -0.72804 D11 -2.93447 0.00062 -0.00086 0.12404 0.12320 -2.81128 D12 1.25457 0.00033 0.00868 0.10948 0.11809 1.37266 D13 3.11209 0.00032 -0.03422 0.10444 0.07025 -3.10085 D14 1.03308 0.00066 -0.04018 0.10612 0.06602 1.09911 D15 -1.06106 0.00038 -0.03064 0.09156 0.06092 -1.00014 D16 1.17685 0.00018 0.00999 0.11597 0.12594 1.30279 D17 -0.90216 0.00052 0.00403 0.11765 0.12172 -0.78044 D18 -2.99631 0.00024 0.01357 0.10309 0.11661 -2.87970 D19 -2.81348 0.00020 0.02184 0.06382 0.08506 -2.72842 D20 0.38368 0.00015 0.03904 0.05452 0.09296 0.47664 D21 -0.47749 -0.00022 0.05306 0.07420 0.12788 -0.34961 D22 2.71967 -0.00027 0.07027 0.06490 0.13578 2.85545 D23 1.48897 0.00100 0.03358 0.08206 0.11562 1.60459 D24 -1.59706 0.00095 0.05078 0.07275 0.12352 -1.47354 D25 -3.03285 -0.00049 0.04964 -0.02717 0.02245 -3.01040 D26 -0.95218 -0.00036 0.04841 -0.02433 0.02406 -0.92812 D27 1.16459 -0.00056 0.05247 -0.02886 0.02359 1.18818 D28 -0.93771 0.00056 0.04855 -0.01591 0.03268 -0.90503 D29 1.14296 0.00068 0.04732 -0.01306 0.03429 1.17725 D30 -3.02346 0.00048 0.05138 -0.01760 0.03382 -2.98964 D31 1.13054 -0.00030 0.05009 -0.01720 0.03287 1.16342 D32 -3.07197 -0.00018 0.04886 -0.01435 0.03449 -3.03749 D33 -0.95521 -0.00038 0.05292 -0.01889 0.03402 -0.92119 D34 3.11699 -0.00060 0.01294 -0.01149 0.00145 3.11843 D35 -1.07044 -0.00059 0.01295 -0.01137 0.00156 -1.06888 D36 1.03897 -0.00056 0.01113 -0.01126 -0.00014 1.03882 D37 1.00043 0.00026 -0.00044 -0.00130 -0.00173 0.99870 D38 3.09618 0.00027 -0.00043 -0.00119 -0.00162 3.09457 D39 -1.07759 0.00030 -0.00224 -0.00107 -0.00331 -1.08091 D40 -1.06476 0.00024 -0.00113 0.00290 0.00178 -1.06298 D41 1.03100 0.00026 -0.00113 0.00301 0.00189 1.03289 D42 3.14041 0.00028 -0.00294 0.00313 0.00019 3.14060 D43 3.13991 0.00101 0.00386 0.02426 0.02812 -3.11516 D44 -1.05277 0.00095 0.00423 0.02343 0.02764 -1.02513 D45 1.05600 0.00098 0.00074 0.02264 0.02336 1.07936 D46 -1.00849 -0.00007 0.01639 0.00382 0.02023 -0.98826 D47 1.08202 -0.00013 0.01676 0.00299 0.01975 1.10177 D48 -3.09239 -0.00010 0.01327 0.00220 0.01547 -3.07692 D49 1.04424 -0.00079 0.01898 -0.00046 0.01855 1.06279 D50 3.13475 -0.00086 0.01935 -0.00129 0.01807 -3.13037 D51 -1.03967 -0.00083 0.01586 -0.00208 0.01379 -1.02588 Item Value Threshold Converged? Maximum Force 0.003542 0.000450 NO RMS Force 0.000882 0.000300 NO Maximum Displacement 0.307048 0.001800 NO RMS Displacement 0.083799 0.001200 NO Predicted change in Energy=-6.500485D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.098973 -0.157029 0.000614 2 6 0 0.035578 0.152075 1.500187 3 6 0 1.496936 0.048904 2.050507 4 6 0 2.224032 -1.175537 1.474444 5 1 0 3.191492 -1.308208 1.967593 6 1 0 1.649052 -2.094356 1.627676 7 1 0 2.418238 -1.076146 0.404492 8 6 0 1.472098 -0.095812 3.578292 9 1 0 2.488368 -0.192415 3.971634 10 1 0 1.009934 0.764855 4.065196 11 1 0 0.918082 -0.989505 3.882415 12 6 0 2.281190 1.313150 1.671122 13 1 0 3.317157 1.258367 2.020236 14 1 0 2.310178 1.455208 0.586282 15 1 0 1.835357 2.207640 2.116013 16 5 0 -0.801015 1.378756 1.957245 17 1 0 -0.537639 2.022065 2.930704 18 1 0 -1.797455 1.680794 1.362737 19 1 0 -0.538980 -0.636978 2.033759 20 1 0 -1.142374 -0.072435 -0.311291 21 1 0 0.474863 0.548578 -0.609639 22 1 0 0.242166 -1.161778 -0.253552 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.537000 0.000000 3 C 2.606031 1.564949 0.000000 4 C 2.933578 2.559794 1.536154 0.000000 5 H 4.002672 3.508659 2.172590 1.093973 0.000000 6 H 3.075086 2.768754 2.189860 1.094674 1.764283 7 H 2.710027 2.895884 2.196338 1.091967 1.759278 8 C 3.907914 2.538416 1.534824 2.481408 2.649637 9 H 4.739682 3.498986 2.175293 2.696732 2.399075 10 H 4.312815 2.811430 2.192882 3.457044 3.668342 11 H 4.098268 2.785144 2.183862 2.745621 2.989400 12 C 3.258404 2.533789 1.535352 2.497101 2.790711 13 H 4.213332 3.501870 2.185617 2.723362 2.570189 14 H 2.957418 2.776181 2.187009 2.777961 3.212663 15 H 3.715939 2.800678 2.186084 3.465338 3.771250 16 B 2.584550 1.553556 2.656649 3.988535 4.812483 17 H 3.677812 2.423184 2.967762 4.469024 5.091633 18 H 2.849178 2.390792 3.740202 4.933909 5.847186 19 H 2.134862 1.112393 2.148411 2.870037 3.790957 20 H 1.092304 2.172425 3.543837 3.967162 5.050035 21 H 1.095252 2.191245 2.893214 3.221112 4.179695 22 H 1.091099 2.201020 2.889444 2.629439 3.695057 6 7 8 9 10 6 H 0.000000 7 H 1.767647 0.000000 8 C 2.798284 3.453874 0.000000 9 H 3.133045 3.675650 1.094009 0.000000 10 H 3.811176 4.332824 1.091521 1.763771 0.000000 11 H 2.615122 3.788658 1.094583 1.763267 1.766246 12 C 3.465917 2.707743 2.505414 2.757174 2.765558 13 H 3.765293 2.978026 2.768679 2.568971 3.122290 14 H 3.757791 2.540173 3.472774 3.769220 3.777574 15 H 4.333631 3.748641 2.752473 3.103227 2.561692 16 B 4.263091 4.336032 3.157402 4.164899 2.846027 17 H 4.839878 4.971707 2.990621 3.891552 2.294043 18 H 5.118629 5.127477 4.330703 5.355701 4.002957 19 H 2.660139 3.404779 2.592851 3.621855 2.913933 20 H 3.954721 3.767989 4.686669 5.616061 4.948447 21 H 3.656418 2.728534 4.352986 5.058788 4.710325 22 H 2.527458 2.275004 4.163177 4.882344 4.790926 11 12 13 14 15 11 H 0.000000 12 C 3.471326 0.000000 13 H 3.778386 1.094582 0.000000 14 H 4.333480 1.094485 1.763229 0.000000 15 H 3.766073 1.093987 1.762392 1.769657 0.000000 16 B 3.502890 3.096152 4.120413 3.400721 2.768161 17 H 3.477705 3.167792 4.033812 3.731984 2.515804 18 H 4.566554 4.106776 5.173974 4.186457 3.747307 19 H 2.380091 3.447878 4.296779 3.819703 3.706223 20 H 4.761688 4.191730 5.205236 3.880651 4.467374 21 H 4.768721 3.008198 3.936836 2.370777 3.468805 22 H 4.194373 3.739954 4.525791 3.439565 4.416568 16 17 18 19 20 16 B 0.000000 17 H 1.196176 0.000000 18 H 1.198983 2.040128 0.000000 19 H 2.034133 2.806246 2.721415 0.000000 20 H 2.714542 3.906810 2.511039 2.486374 0.000000 21 H 2.984284 3.966151 3.214905 3.069361 1.757876 22 H 3.525643 4.569949 3.853915 2.473337 1.762656 21 22 21 H 0.000000 22 H 1.762460 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 1.777052 -1.088204 -0.017836 2 6 0 0.916114 0.134412 -0.373315 3 6 0 -0.596830 -0.013117 -0.001429 4 6 0 -1.119981 -1.416680 -0.342155 5 1 0 -2.203958 -1.461308 -0.201508 6 1 0 -0.913242 -1.681640 -1.383964 7 1 0 -0.680148 -2.187969 0.293497 8 6 0 -1.431839 1.003646 -0.791770 9 1 0 -2.494620 0.893440 -0.556810 10 1 0 -1.148481 2.033058 -0.564970 11 1 0 -1.318975 0.855606 -1.870407 12 6 0 -0.784436 0.232648 1.502469 13 1 0 -1.831171 0.109866 1.798071 14 1 0 -0.193081 -0.468944 2.099099 15 1 0 -0.485049 1.247274 1.781233 16 5 0 1.593643 1.489799 -0.030654 17 1 0 0.977762 2.497274 0.160445 18 1 0 2.789433 1.575037 -0.011154 19 1 0 0.942137 0.222121 -1.481940 20 1 0 2.815581 -0.917967 -0.310419 21 1 0 1.776736 -1.281950 1.060144 22 1 0 1.438383 -1.999124 -0.513846 --------------------------------------------------------------------- Rotational constants (GHZ): 3.0311426 2.2158105 1.8198133 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 320.9719352872 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-1704971/262225/Gau-13071.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999658 0.025056 0.007431 0.000409 Ang= 3.00 deg. ExpMin= 3.15D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -262.585275297 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 -0.001983517 0.000682246 -0.003896270 2 6 0.001902185 -0.001493952 0.001386029 3 6 -0.000217967 0.000527663 0.000080348 4 6 0.001800472 -0.002724460 -0.000649191 5 1 -0.000247097 0.000275820 -0.000160818 6 1 0.000134800 0.000327079 0.000190465 7 1 -0.000317335 -0.000147246 0.000329410 8 6 0.000111857 0.000338196 0.002799559 9 1 -0.000299202 0.000505146 -0.000146547 10 1 -0.000222484 -0.000096560 -0.000237318 11 1 0.000085753 -0.000015728 -0.000359112 12 6 0.002383548 0.002934323 -0.000930367 13 1 -0.000474066 -0.000571629 -0.000226911 14 1 0.000198525 -0.000056548 0.000837343 15 1 0.000014099 -0.000483466 -0.000066596 16 5 -0.002329008 0.003966049 0.001454265 17 1 -0.000153715 -0.001446108 -0.001088773 18 1 0.001438148 -0.001389911 0.000641743 19 1 -0.001349679 -0.000561015 -0.000435750 20 1 0.000392851 -0.000089338 -0.000249362 21 1 -0.000575208 -0.000786333 0.000785814 22 1 -0.000292958 0.000305769 -0.000057960 ------------------------------------------------------------------- Cartesian Forces: Max 0.003966049 RMS 0.001230491 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003527058 RMS 0.000855363 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= -2.93D-04 DEPred=-6.50D-04 R= 4.50D-01 Trust test= 4.50D-01 RLast= 4.84D-01 DXMaxT set to 1.16D+00 ITU= 0 1 1 1 0 Eigenvalues --- 0.00207 0.00237 0.00238 0.00285 0.00297 Eigenvalues --- 0.00369 0.00583 0.01886 0.04359 0.04658 Eigenvalues --- 0.05181 0.05236 0.05288 0.05353 0.05380 Eigenvalues --- 0.05408 0.05478 0.05489 0.05565 0.05899 Eigenvalues --- 0.06446 0.14435 0.14846 0.15526 0.15994 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16068 Eigenvalues --- 0.16262 0.16306 0.20537 0.22383 0.26222 Eigenvalues --- 0.28262 0.28483 0.28523 0.28958 0.30419 Eigenvalues --- 0.31647 0.32974 0.34398 0.34804 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34929 0.35216 0.37487 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 RFO step: Lambda=-6.39843768D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.72225 0.50970 -0.23195 Iteration 1 RMS(Cart)= 0.04764915 RMS(Int)= 0.00077333 Iteration 2 RMS(Cart)= 0.00111812 RMS(Int)= 0.00015788 Iteration 3 RMS(Cart)= 0.00000109 RMS(Int)= 0.00015787 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00015787 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90451 0.00353 0.00067 0.00739 0.00806 2.91257 R2 2.06416 -0.00031 0.00009 -0.00081 -0.00071 2.06344 R3 2.06973 -0.00125 0.00073 -0.00358 -0.00285 2.06688 R4 2.06188 -0.00036 -0.00008 0.00013 0.00006 2.06193 R5 2.95732 0.00321 -0.00069 0.00880 0.00811 2.96544 R6 2.93579 0.00175 -0.00022 0.00581 0.00559 2.94138 R7 2.10212 0.00089 -0.00076 0.00374 0.00298 2.10510 R8 2.90291 0.00257 0.00005 0.00591 0.00596 2.90887 R9 2.90040 0.00198 -0.00165 0.00848 0.00683 2.90722 R10 2.90139 0.00268 -0.00131 0.00867 0.00736 2.90875 R11 2.06731 -0.00032 0.00025 -0.00102 -0.00077 2.06654 R12 2.06863 -0.00032 0.00021 -0.00084 -0.00064 2.06799 R13 2.06352 -0.00039 -0.00026 0.00031 0.00005 2.06357 R14 2.06738 -0.00038 0.00011 -0.00086 -0.00076 2.06662 R15 2.06268 -0.00009 0.00104 -0.00222 -0.00118 2.06150 R16 2.06846 -0.00013 0.00008 -0.00016 -0.00008 2.06839 R17 2.06846 -0.00049 0.00022 -0.00129 -0.00106 2.06740 R18 2.06828 -0.00083 0.00061 -0.00250 -0.00189 2.06639 R19 2.06734 -0.00043 0.00022 -0.00096 -0.00074 2.06660 R20 2.26044 -0.00170 0.00406 -0.00765 -0.00359 2.25686 R21 2.26575 -0.00186 0.00345 -0.00674 -0.00329 2.26246 A1 1.92479 0.00050 -0.00221 0.00645 0.00423 1.92902 A2 1.94785 -0.00028 0.00105 -0.00245 -0.00140 1.94646 A3 1.96611 0.00019 0.00313 -0.00387 -0.00074 1.96537 A4 1.86657 -0.00012 -0.00085 0.00037 -0.00047 1.86609 A5 1.87912 -0.00033 -0.00124 0.00088 -0.00037 1.87874 A6 1.87513 0.00001 -0.00012 -0.00125 -0.00135 1.87378 A7 1.99498 0.00276 0.00387 0.00381 0.00738 2.00236 A8 1.98088 -0.00126 0.00073 -0.00349 -0.00301 1.97787 A9 1.85471 -0.00079 0.00155 -0.00840 -0.00674 1.84797 A10 2.03919 -0.00125 -0.00603 0.01240 0.00606 2.04525 A11 1.84095 0.00006 -0.00280 0.00645 0.00366 1.84461 A12 1.71209 0.00016 0.00371 -0.01566 -0.01187 1.70023 A13 1.94192 0.00029 0.00541 -0.00980 -0.00437 1.93755 A14 1.91893 -0.00072 -0.00573 0.00745 0.00169 1.92062 A15 1.91326 0.00074 -0.00096 0.00636 0.00541 1.91867 A16 1.88156 0.00034 0.00097 -0.00110 -0.00014 1.88143 A17 1.89853 -0.00037 0.00074 -0.00115 -0.00038 1.89816 A18 1.90908 -0.00031 -0.00040 -0.00193 -0.00235 1.90673 A19 1.92432 -0.00020 -0.00015 -0.00006 -0.00021 1.92411 A20 1.94758 -0.00021 0.00047 -0.00132 -0.00085 1.94673 A21 1.95959 0.00008 0.00190 -0.00221 -0.00031 1.95928 A22 1.87509 0.00017 -0.00086 0.00150 0.00063 1.87572 A23 1.87073 0.00012 -0.00143 0.00306 0.00163 1.87235 A24 1.88281 0.00006 -0.00010 -0.00065 -0.00076 1.88205 A25 1.92963 0.00007 -0.00020 0.00064 0.00044 1.93007 A26 1.95685 -0.00025 0.00005 0.00048 0.00053 1.95739 A27 1.94093 -0.00040 0.00080 -0.00215 -0.00136 1.93958 A28 1.87818 0.00007 0.00006 -0.00087 -0.00081 1.87737 A29 1.87359 0.00030 -0.00014 0.00129 0.00115 1.87474 A30 1.88130 0.00025 -0.00059 0.00068 0.00009 1.88139 A31 1.94273 -0.00078 0.00043 -0.00465 -0.00422 1.93852 A32 1.94478 0.00040 0.00021 0.00264 0.00285 1.94763 A33 1.94401 -0.00019 0.00092 -0.00108 -0.00017 1.94384 A34 1.87294 0.00005 -0.00015 -0.00117 -0.00131 1.87162 A35 1.87227 0.00049 -0.00088 0.00266 0.00177 1.87403 A36 1.88363 0.00006 -0.00063 0.00178 0.00114 1.88477 A37 2.14779 -0.00017 -0.00124 0.00206 -0.00008 2.14771 A38 2.09505 -0.00091 0.00091 -0.00733 -0.00731 2.08773 A39 2.03871 0.00105 0.00023 0.00135 0.00067 2.03939 D1 3.13510 0.00052 0.00323 -0.00094 0.00223 3.13733 D2 -0.74945 0.00023 -0.00214 0.01895 0.01685 -0.73260 D3 1.11225 -0.00055 0.00356 -0.00550 -0.00190 1.11034 D4 -1.07598 0.00052 0.00139 0.00218 0.00351 -1.07247 D5 1.32265 0.00024 -0.00398 0.02207 0.01813 1.34078 D6 -3.09884 -0.00055 0.00172 -0.00238 -0.00062 -3.09946 D7 1.03520 0.00046 0.00428 -0.00397 0.00024 1.03544 D8 -2.84935 0.00018 -0.00109 0.01592 0.01486 -2.83449 D9 -0.98765 -0.00060 0.00461 -0.00853 -0.00390 -0.99155 D10 -0.72804 -0.00075 -0.03361 -0.01902 -0.05263 -0.78068 D11 -2.81128 -0.00089 -0.03452 -0.01626 -0.05078 -2.86206 D12 1.37266 -0.00054 -0.02978 -0.02254 -0.05235 1.32030 D13 -3.10085 -0.00053 -0.03144 -0.03243 -0.06389 3.11845 D14 1.09911 -0.00068 -0.03234 -0.02968 -0.06203 1.03707 D15 -1.00014 -0.00032 -0.02760 -0.03595 -0.06361 -1.06375 D16 1.30279 -0.00020 -0.03150 -0.02310 -0.05454 1.24824 D17 -0.78044 -0.00034 -0.03240 -0.02035 -0.05269 -0.83314 D18 -2.87970 0.00001 -0.02766 -0.02662 -0.05427 -2.93396 D19 -2.72842 -0.00115 -0.01601 -0.00617 -0.02226 -2.75068 D20 0.47664 -0.00061 -0.01221 0.06964 0.05729 0.53393 D21 -0.34961 0.00035 -0.01702 0.01018 -0.00680 -0.35641 D22 2.85545 0.00089 -0.01322 0.08599 0.07275 2.92820 D23 1.60459 0.00007 -0.02041 0.01275 -0.00753 1.59706 D24 -1.47354 0.00061 -0.01661 0.08857 0.07202 -1.40152 D25 -3.01040 0.00036 0.01107 -0.04642 -0.03536 -3.04576 D26 -0.92812 0.00030 0.01019 -0.04543 -0.03525 -0.96337 D27 1.18818 0.00029 0.01174 -0.04880 -0.03707 1.15111 D28 -0.90503 -0.00013 0.00785 -0.04387 -0.03601 -0.94104 D29 1.17725 -0.00018 0.00697 -0.04288 -0.03590 1.14135 D30 -2.98964 -0.00020 0.00852 -0.04625 -0.03771 -3.02735 D31 1.16342 -0.00051 0.00833 -0.04742 -0.03909 1.12432 D32 -3.03749 -0.00056 0.00745 -0.04643 -0.03898 -3.07647 D33 -0.92119 -0.00058 0.00900 -0.04979 -0.04080 -0.96199 D34 3.11843 0.00019 0.00411 0.02583 0.02994 -3.13481 D35 -1.06888 0.00016 0.00408 0.02549 0.02957 -1.03932 D36 1.03882 0.00003 0.00392 0.02518 0.02910 1.06792 D37 0.99870 0.00005 0.00033 0.03402 0.03436 1.03306 D38 3.09457 0.00002 0.00030 0.03367 0.03398 3.12855 D39 -1.08091 -0.00011 0.00014 0.03336 0.03351 -1.04740 D40 -1.06298 0.00048 -0.00089 0.03708 0.03618 -1.02679 D41 1.03289 0.00044 -0.00092 0.03674 0.03581 1.06870 D42 3.14060 0.00031 -0.00108 0.03643 0.03534 -3.10725 D43 -3.11516 -0.00031 -0.00646 0.02067 0.01420 -3.10096 D44 -1.02513 -0.00050 -0.00620 0.01782 0.01161 -1.01353 D45 1.07936 -0.00028 -0.00623 0.02115 0.01491 1.09427 D46 -0.98826 0.00028 0.00010 0.01184 0.01195 -0.97631 D47 1.10177 0.00009 0.00036 0.00899 0.00935 1.11112 D48 -3.07692 0.00031 0.00033 0.01232 0.01265 -3.06427 D49 1.06279 0.00030 0.00147 0.00876 0.01024 1.07302 D50 -3.13037 0.00011 0.00173 0.00591 0.00764 -3.12273 D51 -1.02588 0.00033 0.00170 0.00924 0.01094 -1.01494 Item Value Threshold Converged? Maximum Force 0.003527 0.000450 NO RMS Force 0.000855 0.000300 NO Maximum Displacement 0.143258 0.001800 NO RMS Displacement 0.047691 0.001200 NO Predicted change in Energy=-3.408252D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.090658 -0.111986 -0.024505 2 6 0 0.040554 0.155650 1.487661 3 6 0 1.502303 0.049865 2.048575 4 6 0 2.215961 -1.197814 1.497709 5 1 0 3.195617 -1.312753 1.969883 6 1 0 1.644950 -2.109263 1.699644 7 1 0 2.380439 -1.138143 0.419824 8 6 0 1.471466 -0.064840 3.582419 9 1 0 2.486660 -0.132207 3.983447 10 1 0 0.989334 0.795031 4.049565 11 1 0 0.933446 -0.963514 3.900137 12 6 0 2.309213 1.298343 1.649230 13 1 0 3.344205 1.225251 1.996110 14 1 0 2.339623 1.427601 0.563838 15 1 0 1.881859 2.205506 2.085552 16 5 0 -0.824771 1.352515 1.979040 17 1 0 -0.588694 1.959298 2.980229 18 1 0 -1.855090 1.604986 1.423981 19 1 0 -0.534817 -0.654227 1.991620 20 1 0 -1.132482 -0.025035 -0.339698 21 1 0 0.480983 0.612654 -0.611361 22 1 0 0.258183 -1.106723 -0.306234 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.541263 0.000000 3 C 2.619424 1.569243 0.000000 4 C 2.969284 2.562100 1.539306 0.000000 5 H 4.027285 3.513284 2.174910 1.093565 0.000000 6 H 3.158187 2.783677 2.191788 1.094336 1.764093 7 H 2.712333 2.879104 2.198935 1.091993 1.760024 8 C 3.930949 2.546397 1.538436 2.486749 2.670254 9 H 4.765150 3.506457 2.178494 2.718031 2.439416 10 H 4.311277 2.805770 2.195990 3.462372 3.692630 11 H 4.144479 2.805321 2.186050 2.733386 2.994205 12 C 3.248045 2.545322 1.539246 2.502489 2.776032 13 H 4.203496 3.509512 2.185610 2.718930 2.542485 14 H 2.936451 2.785144 2.191736 2.789303 3.196753 15 H 3.703233 2.819536 2.189114 3.469837 3.757324 16 B 2.588026 1.556511 2.667772 3.997738 4.823615 17 H 3.683298 2.424223 2.980970 4.475635 5.103737 18 H 2.856453 2.387069 3.752413 4.943134 5.858400 19 H 2.134493 1.113969 2.156118 2.847141 3.788174 20 H 1.091926 2.178968 3.556901 3.995440 5.071964 21 H 1.093744 2.192880 2.904322 3.276601 4.211798 22 H 1.091129 2.204316 2.903559 2.663719 3.721784 6 7 8 9 10 6 H 0.000000 7 H 1.766906 0.000000 8 C 2.784710 3.461246 0.000000 9 H 3.135759 3.704403 1.093609 0.000000 10 H 3.793006 4.341355 1.090897 1.762421 0.000000 11 H 2.580921 3.773177 1.094543 1.763656 1.765767 12 C 3.472113 2.730014 2.509444 2.743452 2.785142 13 H 3.754244 2.999859 2.772700 2.554914 3.153916 14 H 3.779158 2.570106 3.477486 3.761429 3.791269 15 H 4.338466 3.768716 2.750183 3.071269 2.577477 16 B 4.261631 4.348322 3.138857 4.145796 2.808708 17 H 4.814796 4.996556 2.950259 3.852096 2.233645 18 H 5.110961 5.145172 4.302691 5.330994 3.954803 19 H 2.637000 3.347153 2.627392 3.656392 2.942537 20 H 4.027040 3.762512 4.707986 5.639082 4.943707 21 H 3.755582 2.781468 4.362092 5.068512 4.692112 22 H 2.636619 2.243239 4.204664 4.931243 4.808767 11 12 13 14 15 11 H 0.000000 12 C 3.474955 0.000000 13 H 3.771971 1.094019 0.000000 14 H 4.338854 1.093484 1.761117 0.000000 15 H 3.772916 1.093597 1.762770 1.769265 0.000000 16 B 3.485102 3.151756 4.170953 3.467251 2.839857 17 H 3.421399 3.256730 4.120074 3.833626 2.639071 18 H 4.528187 4.181649 5.244445 4.285666 3.842277 19 H 2.427734 3.466737 4.310368 3.825569 3.745293 20 H 4.808846 4.189561 5.201917 3.870664 4.465803 21 H 4.800275 2.987117 3.920743 2.345160 3.431176 22 H 4.262634 3.716841 4.501380 3.392966 4.396342 16 17 18 19 20 16 B 0.000000 17 H 1.194277 0.000000 18 H 1.197242 2.037450 0.000000 19 H 2.027620 2.794774 2.677569 0.000000 20 H 2.714567 3.905790 2.507926 2.487595 0.000000 21 H 2.993755 3.982107 3.253395 3.067955 1.756051 22 H 3.527480 4.573677 3.848757 2.472596 1.762134 21 22 21 H 0.000000 22 H 1.760397 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 1.790693 -1.084874 -0.012432 2 6 0 0.920511 0.139109 -0.359044 3 6 0 -0.599824 -0.014037 -0.001764 4 6 0 -1.132385 -1.392008 -0.434246 5 1 0 -2.211853 -1.449389 -0.268896 6 1 0 -0.952666 -1.576463 -1.497848 7 1 0 -0.674216 -2.207836 0.128741 8 6 0 -1.424089 1.059403 -0.733269 9 1 0 -2.484957 0.965038 -0.485008 10 1 0 -1.112185 2.070155 -0.466524 11 1 0 -1.331304 0.956255 -1.818984 12 6 0 -0.800097 0.139690 1.516635 13 1 0 -1.849110 -0.004716 1.791581 14 1 0 -0.214411 -0.594893 2.076160 15 1 0 -0.507145 1.136346 1.858410 16 5 0 1.599375 1.496070 -0.011872 17 1 0 0.985433 2.504886 0.166072 18 1 0 2.792040 1.589925 -0.058027 19 1 0 0.960916 0.237669 -1.467908 20 1 0 2.830939 -0.906711 -0.292521 21 1 0 1.781294 -1.292785 1.061328 22 1 0 1.461489 -1.991533 -0.522488 --------------------------------------------------------------------- Rotational constants (GHZ): 3.0204172 2.1980225 1.8067903 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 320.2130941391 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-1704971/262225/Gau-13071.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999779 -0.020933 0.001777 0.000997 Ang= -2.41 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) = -262.585489090 A.U. after 10 cycles NFock= 10 Conv=0.32D-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 -0.000366017 0.000215956 -0.001908372 2 6 0.002296490 0.000434729 0.000554911 3 6 -0.000622439 0.000062110 -0.000826575 4 6 0.000983080 -0.001046019 -0.000362309 5 1 -0.000054822 0.000105379 0.000006469 6 1 -0.000217731 0.000269916 0.000131768 7 1 0.000017343 0.000082927 0.000481773 8 6 -0.000158171 0.000083851 0.000826548 9 1 0.000003580 0.000075163 -0.000353980 10 1 -0.000018162 0.000044149 -0.000253543 11 1 -0.000011153 0.000047276 -0.000317366 12 6 0.000656146 0.000996587 -0.000340327 13 1 -0.000330972 -0.000403455 0.000114075 14 1 -0.000003702 -0.000076313 0.000369123 15 1 -0.000320318 -0.000171631 0.000017533 16 5 -0.003850797 -0.001783433 0.003968328 17 1 0.001054242 0.000619820 -0.001755099 18 1 0.001868200 0.000309195 -0.000987793 19 1 -0.000664799 0.000270465 0.000031950 20 1 0.000128285 -0.000067606 0.000284839 21 1 -0.000121332 -0.000207717 0.000303275 22 1 -0.000266952 0.000138651 0.000014771 ------------------------------------------------------------------- Cartesian Forces: Max 0.003968328 RMS 0.000954408 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001389317 RMS 0.000424265 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= -2.14D-04 DEPred=-3.41D-04 R= 6.27D-01 TightC=F SS= 1.41D+00 RLast= 2.62D-01 DXNew= 1.9516D+00 7.8546D-01 Trust test= 6.27D-01 RLast= 2.62D-01 DXMaxT set to 1.16D+00 ITU= 1 0 1 1 1 0 Eigenvalues --- 0.00124 0.00237 0.00238 0.00266 0.00288 Eigenvalues --- 0.00508 0.01621 0.02126 0.04141 0.04651 Eigenvalues --- 0.05140 0.05247 0.05302 0.05338 0.05419 Eigenvalues --- 0.05440 0.05463 0.05488 0.05588 0.05977 Eigenvalues --- 0.06217 0.13528 0.14848 0.15302 0.15814 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16060 0.16128 Eigenvalues --- 0.16281 0.16450 0.20317 0.22325 0.24840 Eigenvalues --- 0.26570 0.28508 0.28521 0.29273 0.30416 Eigenvalues --- 0.31642 0.32773 0.34113 0.34701 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34815 0.34840 0.35230 0.36200 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 RFO step: Lambda=-7.05172366D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.79736 -0.24879 -0.86570 0.31712 Iteration 1 RMS(Cart)= 0.02961790 RMS(Int)= 0.00114152 Iteration 2 RMS(Cart)= 0.00154677 RMS(Int)= 0.00047552 Iteration 3 RMS(Cart)= 0.00000461 RMS(Int)= 0.00047551 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00047551 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91257 0.00132 0.00290 0.00346 0.00636 2.91892 R2 2.06344 -0.00021 -0.00055 -0.00031 -0.00087 2.06258 R3 2.06688 -0.00036 -0.00298 -0.00016 -0.00314 2.06374 R4 2.06193 -0.00022 -0.00000 -0.00037 -0.00037 2.06156 R5 2.96544 -0.00026 0.00597 -0.00074 0.00523 2.97067 R6 2.94138 0.00025 0.00156 -0.00066 0.00089 2.94228 R7 2.10510 0.00016 0.00513 0.00161 0.00673 2.11183 R8 2.90887 0.00072 0.00354 0.00225 0.00579 2.91466 R9 2.90722 -0.00011 0.00697 -0.00072 0.00625 2.91347 R10 2.90875 0.00024 0.00715 0.00055 0.00770 2.91645 R11 2.06654 -0.00006 -0.00091 0.00001 -0.00090 2.06564 R12 2.06799 -0.00009 -0.00069 0.00002 -0.00067 2.06732 R13 2.06357 -0.00047 0.00058 -0.00068 -0.00009 2.06348 R14 2.06662 -0.00013 -0.00061 -0.00022 -0.00083 2.06579 R15 2.06150 -0.00007 -0.00235 0.00101 -0.00134 2.06015 R16 2.06839 -0.00013 -0.00010 -0.00002 -0.00012 2.06827 R17 2.06740 -0.00025 -0.00095 -0.00025 -0.00120 2.06620 R18 2.06639 -0.00038 -0.00215 -0.00007 -0.00221 2.06417 R19 2.06660 -0.00001 -0.00110 -0.00017 -0.00127 2.06533 R20 2.25686 -0.00095 -0.00894 0.00227 -0.00667 2.25019 R21 2.26246 -0.00109 -0.00769 0.00137 -0.00632 2.25614 A1 1.92902 -0.00034 0.00810 -0.00144 0.00667 1.93569 A2 1.94646 -0.00011 -0.00303 0.00029 -0.00278 1.94368 A3 1.96537 0.00018 -0.00649 0.00308 -0.00343 1.96194 A4 1.86609 0.00022 0.00086 -0.00047 0.00039 1.86649 A5 1.87874 -0.00000 0.00210 -0.00141 0.00072 1.87947 A6 1.87378 0.00006 -0.00121 -0.00025 -0.00152 1.87226 A7 2.00236 0.00092 -0.00089 0.00848 0.00749 2.00985 A8 1.97787 -0.00056 0.00016 0.00215 0.00192 1.97979 A9 1.84797 -0.00015 -0.00813 -0.00092 -0.00944 1.83853 A10 2.04525 -0.00030 0.01822 -0.00246 0.01590 2.06115 A11 1.84461 0.00009 0.00878 0.00063 0.00983 1.85444 A12 1.70023 -0.00012 -0.02533 -0.01171 -0.03720 1.66303 A13 1.93755 0.00047 -0.01117 0.00806 -0.00311 1.93444 A14 1.92062 -0.00037 0.01079 -0.00841 0.00240 1.92302 A15 1.91867 0.00004 0.00469 -0.00002 0.00463 1.92331 A16 1.88143 -0.00011 -0.00156 0.00096 -0.00058 1.88085 A17 1.89816 0.00000 -0.00192 0.00179 -0.00016 1.89800 A18 1.90673 -0.00003 -0.00096 -0.00238 -0.00337 1.90336 A19 1.92411 -0.00006 0.00013 -0.00042 -0.00029 1.92381 A20 1.94673 -0.00048 -0.00053 -0.00041 -0.00094 1.94579 A21 1.95928 0.00003 -0.00350 0.00193 -0.00157 1.95771 A22 1.87572 0.00025 0.00145 -0.00045 0.00100 1.87672 A23 1.87235 0.00003 0.00339 -0.00098 0.00242 1.87477 A24 1.88205 0.00025 -0.00062 0.00023 -0.00038 1.88166 A25 1.93007 -0.00035 0.00162 -0.00050 0.00113 1.93119 A26 1.95739 -0.00021 -0.00021 -0.00091 -0.00112 1.95626 A27 1.93958 -0.00028 -0.00203 -0.00000 -0.00203 1.93754 A28 1.87737 0.00029 -0.00095 0.00048 -0.00047 1.87690 A29 1.87474 0.00034 0.00073 0.00097 0.00171 1.87644 A30 1.88139 0.00027 0.00089 0.00007 0.00095 1.88235 A31 1.93852 -0.00060 -0.00265 -0.00170 -0.00435 1.93417 A32 1.94763 0.00016 0.00111 0.00097 0.00208 1.94971 A33 1.94384 -0.00036 -0.00161 -0.00007 -0.00168 1.94217 A34 1.87162 0.00025 -0.00114 -0.00001 -0.00117 1.87046 A35 1.87403 0.00047 0.00267 0.00073 0.00341 1.87744 A36 1.88477 0.00014 0.00180 0.00012 0.00192 1.88669 A37 2.14771 0.00032 0.00276 0.00801 0.00795 2.15566 A38 2.08773 -0.00078 -0.00676 0.00458 -0.00500 2.08273 A39 2.03939 0.00072 -0.00127 0.00940 0.00532 2.04470 D1 3.13733 0.00019 0.00312 0.01137 0.01464 -3.13121 D2 -0.73260 0.00013 0.03230 0.01983 0.05197 -0.68063 D3 1.11034 -0.00033 -0.00189 0.00659 0.00470 1.11504 D4 -1.07247 0.00017 0.00756 0.01003 0.01771 -1.05476 D5 1.34078 0.00011 0.03673 0.01849 0.05505 1.39583 D6 -3.09946 -0.00034 0.00254 0.00525 0.00778 -3.09168 D7 1.03544 0.00030 -0.00091 0.01209 0.01136 1.04680 D8 -2.83449 0.00024 0.02827 0.02055 0.04869 -2.78580 D9 -0.99155 -0.00021 -0.00592 0.00731 0.00142 -0.99013 D10 -0.78068 -0.00037 0.02550 -0.04473 -0.01908 -0.79975 D11 -2.86206 -0.00029 0.02750 -0.04562 -0.01793 -2.87999 D12 1.32030 -0.00004 0.01890 -0.03731 -0.01824 1.30206 D13 3.11845 -0.00023 0.00390 -0.05578 -0.05199 3.06647 D14 1.03707 -0.00014 0.00590 -0.05666 -0.05084 0.98623 D15 -1.06375 0.00011 -0.00270 -0.04835 -0.05116 -1.11490 D16 1.24824 -0.00000 0.02084 -0.04087 -0.02012 1.22813 D17 -0.83314 0.00008 0.02284 -0.04175 -0.01897 -0.85211 D18 -2.93396 0.00033 0.01423 -0.03345 -0.01928 -2.95324 D19 -2.75068 0.00089 0.01850 0.09932 0.11801 -2.63266 D20 0.53393 -0.00139 0.07807 -0.08859 -0.01036 0.52357 D21 -0.35641 0.00136 0.03944 0.11290 0.15258 -0.20383 D22 2.92820 -0.00092 0.09901 -0.07502 0.02420 2.95241 D23 1.59706 0.00129 0.04142 0.10570 0.14673 1.74379 D24 -1.40152 -0.00099 0.10099 -0.08222 0.01836 -1.38316 D25 -3.04576 0.00024 -0.03954 0.00595 -0.03357 -3.07933 D26 -0.96337 0.00021 -0.03798 0.00484 -0.03312 -0.99649 D27 1.15111 0.00022 -0.04162 0.00621 -0.03540 1.11572 D28 -0.94104 -0.00001 -0.03392 0.00107 -0.03286 -0.97389 D29 1.14135 -0.00004 -0.03237 -0.00004 -0.03241 1.10895 D30 -3.02735 -0.00002 -0.03601 0.00133 -0.03468 -3.06203 D31 1.12432 -0.00011 -0.03701 -0.00025 -0.03727 1.08706 D32 -3.07647 -0.00014 -0.03545 -0.00136 -0.03682 -3.11329 D33 -0.96199 -0.00013 -0.03909 0.00001 -0.03909 -1.00108 D34 -3.13481 0.00018 0.01850 0.01785 0.03635 -3.09846 D35 -1.03932 0.00016 0.01826 0.01751 0.03577 -1.00355 D36 1.06792 0.00017 0.01782 0.01697 0.03479 1.10271 D37 1.03306 -0.00010 0.02666 0.01243 0.03908 1.07213 D38 3.12855 -0.00012 0.02642 0.01209 0.03850 -3.11614 D39 -1.04740 -0.00012 0.02597 0.01155 0.03752 -1.00988 D40 -1.02679 -0.00003 0.03037 0.01107 0.04143 -0.98536 D41 1.06870 -0.00004 0.03013 0.01072 0.04085 1.10955 D42 -3.10725 -0.00004 0.02968 0.01019 0.03988 -3.06737 D43 -3.10096 -0.00041 0.02491 -0.00813 0.01677 -3.08419 D44 -1.01353 -0.00040 0.02240 -0.00865 0.01375 -0.99977 D45 1.09427 -0.00036 0.02435 -0.00787 0.01648 1.11075 D46 -0.97631 0.00019 0.01281 0.00293 0.01573 -0.96059 D47 1.11112 0.00021 0.01030 0.00241 0.01271 1.12383 D48 -3.06427 0.00024 0.01225 0.00319 0.01543 -3.04883 D49 1.07302 0.00004 0.00929 0.00376 0.01305 1.08607 D50 -3.12273 0.00005 0.00678 0.00324 0.01003 -3.11270 D51 -1.01494 0.00009 0.00873 0.00402 0.01276 -1.00217 Item Value Threshold Converged? Maximum Force 0.001389 0.000450 NO RMS Force 0.000424 0.000300 NO Maximum Displacement 0.122265 0.001800 NO RMS Displacement 0.029843 0.001200 NO Predicted change in Energy=-3.781573D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.091254 -0.089625 -0.035843 2 6 0 0.044132 0.159583 1.482523 3 6 0 1.506107 0.050306 2.049890 4 6 0 2.213213 -1.207702 1.505532 5 1 0 3.204739 -1.308033 1.954592 6 1 0 1.651485 -2.116497 1.740785 7 1 0 2.347313 -1.168865 0.422549 8 6 0 1.473272 -0.056796 3.587558 9 1 0 2.487761 -0.089221 3.993487 10 1 0 0.962652 0.789983 4.046621 11 1 0 0.961572 -0.970206 3.906511 12 6 0 2.327627 1.293735 1.648854 13 1 0 3.362792 1.201755 1.988654 14 1 0 2.354695 1.427836 0.565141 15 1 0 1.914047 2.202570 2.093214 16 5 0 -0.860057 1.315155 2.003385 17 1 0 -0.584571 1.993049 2.942772 18 1 0 -1.895882 1.540286 1.454042 19 1 0 -0.542288 -0.657525 1.969681 20 1 0 -1.129489 0.013403 -0.356402 21 1 0 0.492528 0.632138 -0.611087 22 1 0 0.247890 -1.085135 -0.325794 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.544627 0.000000 3 C 2.630860 1.572010 0.000000 4 C 2.989399 2.564159 1.542371 0.000000 5 H 4.038555 3.516558 2.177043 1.093089 0.000000 6 H 3.209635 2.798360 2.193561 1.093979 1.764065 7 H 2.705826 2.862334 2.200509 1.091944 1.761165 8 C 3.946880 2.553513 1.541744 2.491372 2.688894 9 H 4.784018 3.512573 2.181899 2.741587 2.481261 10 H 4.307081 2.795654 2.197591 3.465803 3.715537 11 H 4.174449 2.827337 2.187466 2.718035 2.992643 12 C 3.256206 2.555056 1.543321 2.508151 2.762607 13 H 4.206743 3.515080 2.185603 2.713010 2.514991 14 H 2.940500 2.790834 2.195944 2.801859 3.184043 15 H 3.715948 2.836074 2.191012 3.473446 3.742918 16 B 2.592859 1.556985 2.683420 4.007201 4.837981 17 H 3.667839 2.426766 2.990389 4.487545 5.121768 18 H 2.851850 2.381346 3.761464 4.943557 5.863430 19 H 2.132620 1.117532 2.168728 2.847967 3.803104 20 H 1.091468 2.186413 3.569029 4.016411 5.086493 21 H 1.092085 2.192618 2.906315 3.290265 4.207500 22 H 1.090932 2.204734 2.918254 2.689103 3.740695 6 7 8 9 10 6 H 0.000000 7 H 1.766332 0.000000 8 C 2.772129 3.466688 0.000000 9 H 3.143863 3.733223 1.093169 0.000000 10 H 3.773459 4.346064 1.090187 1.761188 0.000000 11 H 2.545649 3.754695 1.094479 1.764356 1.765757 12 C 3.477830 2.751111 2.512455 2.726814 2.804677 13 H 3.741765 3.017237 2.776820 2.540011 3.188331 14 H 3.799860 2.600624 3.480811 3.751363 3.803333 15 H 4.341369 3.787534 2.744464 3.031912 2.591593 16 B 4.260637 4.353920 3.136284 4.140129 2.787990 17 H 4.830433 4.994513 2.975286 3.857340 2.249388 18 H 5.102753 5.138889 4.295784 5.321692 3.931367 19 H 2.644547 3.317360 2.653467 3.687813 2.945133 20 H 4.082705 3.754021 4.725898 5.658318 4.936268 21 H 3.798615 2.784285 4.366361 5.069854 4.684035 22 H 2.702690 2.230382 4.227691 4.966393 4.810922 11 12 13 14 15 11 H 0.000000 12 C 3.476859 0.000000 13 H 3.763170 1.093385 0.000000 14 H 4.342367 1.092313 1.758909 0.000000 15 H 3.776475 1.092925 1.763923 1.769008 0.000000 16 B 3.487563 3.207410 4.224397 3.523617 2.913971 17 H 3.478538 3.262539 4.137409 3.822549 2.647402 18 H 4.525729 4.235182 5.296609 4.343984 3.919531 19 H 2.471979 3.485220 4.325151 3.835880 3.772133 20 H 4.848964 4.196659 5.205002 3.871615 4.478412 21 H 4.816244 2.985403 3.914272 2.341861 3.435144 22 H 4.293595 3.726065 4.504347 3.398149 4.408705 16 17 18 19 20 16 B 0.000000 17 H 1.190748 0.000000 18 H 1.193900 2.034908 0.000000 19 H 1.998394 2.823869 2.632199 0.000000 20 H 2.708458 3.885934 2.489264 2.491106 0.000000 21 H 3.021832 3.955014 3.285421 3.065035 1.754604 22 H 3.523353 4.566370 3.828369 2.465043 1.762072 21 22 21 H 0.000000 22 H 1.757915 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 1.799697 -1.085260 -0.000555 2 6 0 0.924289 0.140643 -0.342161 3 6 0 -0.602900 -0.013370 -0.002765 4 6 0 -1.136141 -1.379305 -0.481079 5 1 0 -2.211327 -1.450610 -0.297415 6 1 0 -0.975227 -1.518813 -1.554128 7 1 0 -0.659711 -2.212744 0.039245 8 6 0 -1.418997 1.085071 -0.712967 9 1 0 -2.476904 1.011829 -0.447472 10 1 0 -1.081111 2.085853 -0.443198 11 1 0 -1.344896 0.987765 -1.800591 12 6 0 -0.824286 0.099767 1.520399 13 1 0 -1.875321 -0.063739 1.773543 14 1 0 -0.241041 -0.642673 2.069722 15 1 0 -0.546389 1.090393 1.889072 16 5 0 1.612456 1.500717 -0.024628 17 1 0 1.014186 2.487265 0.269785 18 1 0 2.801801 1.583291 -0.088146 19 1 0 0.988471 0.249576 -1.452517 20 1 0 2.845097 -0.900076 -0.253831 21 1 0 1.766404 -1.312827 1.067038 22 1 0 1.483721 -1.983361 -0.533194 --------------------------------------------------------------------- Rotational constants (GHZ): 3.0120950 2.1792303 1.7941956 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 319.5433929900 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= 1.29D-05 NBF= 279 NBsUse= 279 1.00D-06 EigRej= -1.00D+00 NBFU= 279 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262225/Gau-13071.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999951 -0.009401 0.003033 0.001033 Ang= -1.14 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) = -262.585313832 A.U. after 10 cycles NFock= 10 Conv=0.32D-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 0.000727267 -0.000019191 -0.000136936 2 6 -0.001849705 -0.001317325 0.003481675 3 6 -0.000773200 0.000124065 -0.001289559 4 6 0.000031091 0.000552263 -0.000154635 5 1 0.000160146 -0.000020823 0.000140558 6 1 -0.000454889 0.000184445 0.000096945 7 1 0.000415169 0.000182803 0.000554967 8 6 -0.000742697 -0.000311658 -0.001272035 9 1 0.000239015 -0.000217844 -0.000453161 10 1 -0.000150557 0.000585224 -0.000076746 11 1 -0.000089005 0.000116418 -0.000182951 12 6 -0.001110434 -0.000827306 0.000381536 13 1 -0.000126060 -0.000270052 0.000437808 14 1 -0.000229414 -0.000027751 -0.000324036 15 1 -0.000398148 0.000081122 -0.000090108 16 5 0.004279955 0.004400294 -0.003809091 17 1 -0.000462791 -0.001060905 0.001828621 18 1 -0.000908250 -0.001661817 0.000390166 19 1 0.001515428 -0.001010307 -0.000109650 20 1 -0.000127841 -0.000061106 0.000777721 21 1 0.000313188 0.000610849 -0.000147574 22 1 -0.000258267 -0.000031400 -0.000043515 ------------------------------------------------------------------- Cartesian Forces: Max 0.004400294 RMS 0.001180971 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003818554 RMS 0.000696686 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 5 6 7 DE= 1.75D-04 DEPred=-3.78D-04 R=-4.63D-01 Trust test=-4.63D-01 RLast= 3.28D-01 DXMaxT set to 5.80D-01 ITU= -1 1 0 1 1 1 0 Eigenvalues --- 0.00224 0.00236 0.00237 0.00281 0.00300 Eigenvalues --- 0.00464 0.01867 0.02928 0.04425 0.04624 Eigenvalues --- 0.05080 0.05262 0.05315 0.05325 0.05413 Eigenvalues --- 0.05447 0.05468 0.05492 0.05525 0.06008 Eigenvalues --- 0.06289 0.11987 0.14832 0.15153 0.15824 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16013 0.16060 0.16140 Eigenvalues --- 0.16286 0.16433 0.20408 0.20633 0.26157 Eigenvalues --- 0.26481 0.28508 0.28525 0.29598 0.30016 Eigenvalues --- 0.31548 0.33569 0.34035 0.34680 0.34812 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34868 0.35428 0.36413 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 3 RFO step: Lambda=-6.43836397D-04. EnCoef did 6 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.40364 0.09294 0.21651 0.05517 0.23174 Iteration 1 RMS(Cart)= 0.02891558 RMS(Int)= 0.00073425 Iteration 2 RMS(Cart)= 0.00099587 RMS(Int)= 0.00020680 Iteration 3 RMS(Cart)= 0.00000198 RMS(Int)= 0.00020679 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00020679 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91892 -0.00058 0.00023 0.00149 0.00172 2.92064 R2 2.06258 -0.00011 0.00031 -0.00052 -0.00021 2.06237 R3 2.06374 0.00065 0.00162 -0.00075 0.00087 2.06461 R4 2.06156 -0.00004 0.00078 -0.00081 -0.00002 2.06154 R5 2.97067 -0.00382 -0.00168 -0.00358 -0.00526 2.96541 R6 2.94228 -0.00097 0.00758 -0.00358 0.00399 2.94627 R7 2.11183 -0.00010 -0.01048 0.00418 -0.00630 2.10553 R8 2.91466 -0.00089 -0.00267 0.00148 -0.00119 2.91347 R9 2.91347 -0.00198 -0.00306 -0.00082 -0.00388 2.90960 R10 2.91645 -0.00194 -0.00527 0.00085 -0.00442 2.91203 R11 2.06564 0.00020 0.00051 -0.00019 0.00032 2.06596 R12 2.06732 0.00010 0.00018 -0.00021 -0.00003 2.06729 R13 2.06348 -0.00049 -0.00035 -0.00103 -0.00137 2.06210 R14 2.06579 0.00006 0.00032 -0.00032 -0.00000 2.06579 R15 2.06015 0.00049 0.00035 0.00018 0.00054 2.06069 R16 2.06827 -0.00011 -0.00023 -0.00027 -0.00050 2.06777 R17 2.06620 0.00004 0.00036 -0.00051 -0.00016 2.06604 R18 2.06417 0.00031 0.00101 -0.00077 0.00023 2.06441 R19 2.06533 0.00018 0.00160 -0.00067 0.00092 2.06625 R20 2.25019 0.00073 0.00346 -0.00375 -0.00029 2.24989 R21 2.25614 0.00029 0.00315 -0.00428 -0.00113 2.25501 A1 1.93569 -0.00114 -0.00957 0.00022 -0.00936 1.92633 A2 1.94368 -0.00012 0.00293 -0.00170 0.00125 1.94493 A3 1.96194 0.00039 0.00471 -0.00105 0.00367 1.96561 A4 1.86649 0.00055 0.00059 0.00127 0.00186 1.86835 A5 1.87947 0.00023 -0.00137 0.00030 -0.00108 1.87839 A6 1.87226 0.00014 0.00268 0.00116 0.00387 1.87613 A7 2.00985 0.00105 -0.00707 0.00572 -0.00016 2.00969 A8 1.97979 -0.00028 -0.01224 0.00082 -0.01028 1.96951 A9 1.83853 -0.00012 0.00958 -0.00263 0.00692 1.84546 A10 2.06115 -0.00121 -0.02369 0.00384 -0.01905 2.04209 A11 1.85444 -0.00062 -0.01169 0.00550 -0.00673 1.84771 A12 1.66303 0.00129 0.06058 -0.01878 0.04148 1.70450 A13 1.93444 0.00086 -0.00040 0.00642 0.00601 1.94045 A14 1.92302 -0.00068 -0.00192 -0.00483 -0.00673 1.91629 A15 1.92331 -0.00041 -0.00137 0.00043 -0.00097 1.92233 A16 1.88085 -0.00018 -0.00016 -0.00094 -0.00108 1.87976 A17 1.89800 -0.00000 0.00158 0.00200 0.00357 1.90156 A18 1.90336 0.00041 0.00237 -0.00317 -0.00079 1.90257 A19 1.92381 0.00001 0.00014 -0.00054 -0.00041 1.92340 A20 1.94579 -0.00063 -0.00215 -0.00188 -0.00403 1.94176 A21 1.95771 0.00017 0.00136 -0.00047 0.00089 1.95860 A22 1.87672 0.00029 0.00074 0.00105 0.00179 1.87851 A23 1.87477 -0.00014 -0.00128 0.00059 -0.00069 1.87407 A24 1.88166 0.00033 0.00121 0.00145 0.00266 1.88432 A25 1.93119 -0.00062 -0.00401 -0.00053 -0.00454 1.92666 A26 1.95626 -0.00029 0.00225 -0.00269 -0.00044 1.95583 A27 1.93754 -0.00004 0.00063 -0.00142 -0.00078 1.93676 A28 1.87690 0.00046 0.00138 0.00124 0.00262 1.87952 A29 1.87644 0.00030 -0.00021 0.00191 0.00171 1.87815 A30 1.88235 0.00025 -0.00005 0.00180 0.00175 1.88410 A31 1.93417 -0.00049 -0.00007 -0.00275 -0.00282 1.93135 A32 1.94971 -0.00012 0.00002 -0.00005 -0.00003 1.94968 A33 1.94217 -0.00020 0.00088 -0.00221 -0.00133 1.94084 A34 1.87046 0.00045 0.00250 0.00119 0.00368 1.87414 A35 1.87744 0.00034 -0.00224 0.00299 0.00076 1.87820 A36 1.88669 0.00007 -0.00116 0.00115 -0.00001 1.88668 A37 2.15566 0.00005 -0.00720 0.00259 -0.00493 2.15073 A38 2.08273 -0.00097 0.00471 -0.00652 -0.00212 2.08061 A39 2.04470 0.00089 0.00125 0.00346 0.00439 2.04910 D1 -3.13121 0.00021 -0.03235 0.01473 -0.01761 3.13436 D2 -0.68063 -0.00084 -0.09062 0.02930 -0.06131 -0.74194 D3 1.11504 0.00048 -0.02043 0.00660 -0.01383 1.10121 D4 -1.05476 0.00007 -0.03600 0.01537 -0.02061 -1.07537 D5 1.39583 -0.00099 -0.09426 0.02994 -0.06431 1.33152 D6 -3.09168 0.00034 -0.02407 0.00724 -0.01683 -3.10852 D7 1.04680 0.00044 -0.02707 0.01492 -0.01216 1.03465 D8 -2.78580 -0.00061 -0.08533 0.02949 -0.05585 -2.84165 D9 -0.99013 0.00071 -0.01514 0.00679 -0.00837 -0.99850 D10 -0.79975 -0.00032 -0.00046 -0.00677 -0.00735 -0.80710 D11 -2.87999 -0.00022 0.00121 -0.00657 -0.00547 -2.88545 D12 1.30206 -0.00003 0.00033 0.00019 0.00042 1.30248 D13 3.06647 0.00034 0.05493 -0.02086 0.03419 3.10066 D14 0.98623 0.00045 0.05660 -0.02066 0.03607 1.02230 D15 -1.11490 0.00063 0.05572 -0.01390 0.04196 -1.07295 D16 1.22813 -0.00030 -0.00016 -0.00317 -0.00336 1.22476 D17 -0.85211 -0.00020 0.00151 -0.00298 -0.00148 -0.85359 D18 -2.95324 -0.00001 0.00064 0.00379 0.00440 -2.94884 D19 -2.63266 -0.00107 -0.09118 0.00976 -0.08116 -2.71382 D20 0.52357 0.00132 -0.06293 0.04856 -0.01412 0.50945 D21 -0.20383 -0.00119 -0.14274 0.02553 -0.11765 -0.32147 D22 2.95241 0.00120 -0.11449 0.06434 -0.05060 2.90180 D23 1.74379 -0.00150 -0.12858 0.02172 -0.10667 1.63712 D24 -1.38316 0.00088 -0.10033 0.06052 -0.03962 -1.42279 D25 -3.07933 0.00030 0.01410 0.01760 0.03171 -3.04762 D26 -0.99649 0.00026 0.01374 0.01734 0.03110 -0.96540 D27 1.11572 0.00036 0.01473 0.01754 0.03228 1.14800 D28 -0.97389 -0.00012 0.01144 0.01493 0.02636 -0.94753 D29 1.10895 -0.00016 0.01108 0.01467 0.02575 1.13469 D30 -3.06203 -0.00006 0.01207 0.01487 0.02693 -3.03510 D31 1.08706 0.00027 0.01503 0.01173 0.02676 1.11381 D32 -3.11329 0.00023 0.01467 0.01147 0.02614 -3.08715 D33 -1.00108 0.00033 0.01566 0.01167 0.02733 -0.97375 D34 -3.09846 0.00028 -0.04167 0.00608 -0.03559 -3.13405 D35 -1.00355 0.00025 -0.04117 0.00550 -0.03567 -1.03922 D36 1.10271 0.00033 -0.03923 0.00495 -0.03428 1.06844 D37 1.07213 -0.00026 -0.03995 0.00171 -0.03826 1.03388 D38 -3.11614 -0.00030 -0.03945 0.00112 -0.03833 3.12871 D39 -1.00988 -0.00021 -0.03751 0.00058 -0.03694 -1.04682 D40 -0.98536 -0.00038 -0.04304 0.00158 -0.04146 -1.02682 D41 1.10955 -0.00042 -0.04254 0.00099 -0.04154 1.06801 D42 -3.06737 -0.00033 -0.04060 0.00045 -0.04015 -3.10752 D43 -3.08419 -0.00070 -0.02656 -0.01285 -0.03941 -3.12360 D44 -0.99977 -0.00054 -0.02345 -0.01323 -0.03667 -1.03645 D45 1.11075 -0.00068 -0.02430 -0.01334 -0.03763 1.07313 D46 -0.96059 0.00011 -0.02690 -0.00337 -0.03028 -0.99087 D47 1.12383 0.00026 -0.02379 -0.00375 -0.02754 1.09629 D48 -3.04883 0.00013 -0.02464 -0.00385 -0.02849 -3.07733 D49 1.08607 0.00012 -0.02487 -0.00514 -0.03001 1.05606 D50 -3.11270 0.00028 -0.02175 -0.00552 -0.02727 -3.13997 D51 -1.00217 0.00015 -0.02260 -0.00562 -0.02822 -1.03040 Item Value Threshold Converged? Maximum Force 0.003819 0.000450 NO RMS Force 0.000697 0.000300 NO Maximum Displacement 0.111054 0.001800 NO RMS Displacement 0.028771 0.001200 NO Predicted change in Energy=-3.329469D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.100399 -0.097992 -0.031598 2 6 0 0.041151 0.146115 1.487962 3 6 0 1.504415 0.046128 2.045936 4 6 0 2.222155 -1.206856 1.505709 5 1 0 3.203022 -1.312662 1.976796 6 1 0 1.651316 -2.114808 1.721400 7 1 0 2.382080 -1.158073 0.427376 8 6 0 1.470811 -0.059173 3.581656 9 1 0 2.486334 -0.121686 3.981433 10 1 0 0.986482 0.803220 4.040815 11 1 0 0.933495 -0.957334 3.900891 12 6 0 2.311373 1.296558 1.646103 13 1 0 3.338135 1.227318 2.015256 14 1 0 2.361915 1.415026 0.561285 15 1 0 1.869066 2.203790 2.066637 16 5 0 -0.829408 1.336662 1.993444 17 1 0 -0.576844 1.958078 2.977092 18 1 0 -1.844440 1.599053 1.423506 19 1 0 -0.529341 -0.674598 1.980308 20 1 0 -1.146057 -0.017357 -0.333527 21 1 0 0.457699 0.643017 -0.608734 22 1 0 0.255325 -1.084234 -0.333079 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.545538 0.000000 3 C 2.629133 1.569227 0.000000 4 C 2.997857 2.566637 1.541741 0.000000 5 H 4.052364 3.516307 2.176317 1.093260 0.000000 6 H 3.195161 2.785479 2.190102 1.093964 1.765348 7 H 2.738089 2.881960 2.200030 1.091218 1.760268 8 C 3.940280 2.543545 1.539693 2.488223 2.673456 9 H 4.774533 3.502575 2.176804 2.715989 2.439393 10 H 4.310225 2.800446 2.195675 3.463244 3.694616 11 H 4.155944 2.799304 2.184890 2.731264 2.996523 12 C 3.252091 2.549988 1.540982 2.508935 2.777126 13 H 4.215397 3.509579 2.181440 2.725849 2.543862 14 H 2.950207 2.802643 2.193941 2.790293 3.186129 15 H 3.685048 2.812502 2.188357 3.474453 3.762040 16 B 2.586596 1.559099 2.667389 4.002426 4.824903 17 H 3.675138 2.425415 2.975608 4.473944 5.097619 18 H 2.835307 2.381310 3.743504 4.941364 5.853296 19 H 2.136406 1.114198 2.158685 2.842407 3.786512 20 H 1.091359 2.180369 3.562426 4.017779 5.092140 21 H 1.092545 2.194666 2.915333 3.317560 4.248111 22 H 1.090919 2.208126 2.915074 2.695292 3.751882 6 7 8 9 10 6 H 0.000000 7 H 1.767444 0.000000 8 C 2.778266 3.462293 0.000000 9 H 3.126906 3.703551 1.093168 0.000000 10 H 3.786367 4.341809 1.090470 1.763103 0.000000 11 H 2.570056 3.768819 1.094217 1.765248 1.766900 12 C 3.475452 2.741443 2.508170 2.737845 2.780893 13 H 3.755198 3.020843 2.756006 2.532040 3.132574 14 H 3.782928 2.576660 3.477063 3.751583 3.791207 15 H 4.337844 3.775246 2.752252 3.074947 2.576418 16 B 4.259184 4.357744 3.124385 4.131952 2.788144 17 H 4.809351 4.996667 2.937293 3.836297 2.215669 18 H 5.108993 5.143684 4.289313 5.315969 3.936721 19 H 2.626119 3.334924 2.635084 3.661217 2.954210 20 H 4.055530 3.785229 4.709395 5.641279 4.935174 21 H 3.802610 2.832083 4.367932 5.076393 4.682263 22 H 2.689193 2.259830 4.225317 4.951658 4.819546 11 12 13 14 15 11 H 0.000000 12 C 3.473132 0.000000 13 H 3.756409 1.093302 0.000000 14 H 4.338368 1.092437 1.761327 0.000000 15 H 3.772596 1.093414 1.764739 1.769501 0.000000 16 B 3.465343 3.160184 4.169035 3.498823 2.835319 17 H 3.410888 3.248221 4.097097 3.842829 2.621408 18 H 4.515470 4.172749 5.229478 4.297756 3.816995 19 H 2.430734 3.473732 4.309975 3.839208 3.747657 20 H 4.810238 4.195132 5.212867 3.893363 4.448062 21 H 4.808765 2.991240 3.940006 2.364526 3.403760 22 H 4.289816 3.716540 4.512391 3.388792 4.378801 16 17 18 19 20 16 B 0.000000 17 H 1.190592 0.000000 18 H 1.193301 2.036990 0.000000 19 H 2.033564 2.815461 2.684958 0.000000 20 H 2.710799 3.896992 2.487506 2.483171 0.000000 21 H 2.984815 3.956996 3.216185 3.068143 1.756094 22 H 3.528469 4.572243 3.833357 2.476946 1.761277 21 22 21 H 0.000000 22 H 1.760777 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 1.804969 -1.079278 -0.006101 2 6 0 0.918397 0.134922 -0.364423 3 6 0 -0.600500 -0.018130 -0.001108 4 6 0 -1.144069 -1.390602 -0.445876 5 1 0 -2.222158 -1.443957 -0.272399 6 1 0 -0.971461 -1.558633 -1.512988 7 1 0 -0.684492 -2.214082 0.103148 8 6 0 -1.421102 1.066614 -0.722632 9 1 0 -2.480636 0.973631 -0.470124 10 1 0 -1.101955 2.072386 -0.447509 11 1 0 -1.329813 0.969083 -1.808663 12 6 0 -0.799877 0.130177 1.519707 13 1 0 -1.853442 0.006794 1.784445 14 1 0 -0.233487 -0.619867 2.076533 15 1 0 -0.485512 1.118797 1.865194 16 5 0 1.593570 1.498597 -0.024833 17 1 0 0.979086 2.496833 0.183603 18 1 0 2.783733 1.581374 -0.049881 19 1 0 0.958846 0.221517 -1.474514 20 1 0 2.840038 -0.893114 -0.297717 21 1 0 1.804662 -1.270291 1.069617 22 1 0 1.481829 -1.995675 -0.501986 --------------------------------------------------------------------- Rotational constants (GHZ): 3.0206867 2.1897355 1.8025203 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 319.9560601207 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-1704971/262225/Gau-13071.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999964 0.007663 -0.003409 -0.001036 Ang= 0.97 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) = -262.585644996 A.U. after 10 cycles NFock= 10 Conv=0.23D-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 0.000345199 0.000044627 0.000513634 2 6 0.000619146 0.000394735 0.000411853 3 6 -0.000636199 -0.000152607 -0.000578078 4 6 -0.000296656 0.000619709 0.000168345 5 1 0.000063931 -0.000055343 0.000006949 6 1 -0.000055183 -0.000049655 -0.000001697 7 1 0.000038235 0.000033587 -0.000095513 8 6 0.000020122 -0.000113021 -0.000399879 9 1 0.000062352 -0.000078548 0.000082147 10 1 0.000009244 0.000026919 0.000044526 11 1 0.000008368 0.000001002 0.000085064 12 6 -0.000387246 -0.000602975 0.000194355 13 1 0.000132211 0.000109689 0.000032215 14 1 -0.000045014 0.000008319 -0.000236145 15 1 0.000010226 0.000010709 0.000004337 16 5 0.000114314 -0.001038690 0.000023893 17 1 0.000327518 0.000553350 0.000203086 18 1 -0.000491314 0.000054929 -0.000407114 19 1 -0.000072182 0.000106740 -0.000057606 20 1 -0.000074842 0.000001299 0.000116132 21 1 0.000202922 0.000172666 -0.000177680 22 1 0.000104846 -0.000047440 0.000067177 ------------------------------------------------------------------- Cartesian Forces: Max 0.001038690 RMS 0.000284377 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001234855 RMS 0.000233274 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 4 5 6 7 8 DE= -3.31D-04 DEPred=-3.33D-04 R= 9.95D-01 TightC=F SS= 1.41D+00 RLast= 2.92D-01 DXNew= 9.7581D-01 8.7588D-01 Trust test= 9.95D-01 RLast= 2.92D-01 DXMaxT set to 8.76D-01 ITU= 1 -1 1 0 1 1 1 0 Eigenvalues --- 0.00226 0.00234 0.00237 0.00281 0.00318 Eigenvalues --- 0.00591 0.01873 0.03335 0.04428 0.04663 Eigenvalues --- 0.05135 0.05261 0.05326 0.05346 0.05427 Eigenvalues --- 0.05469 0.05491 0.05510 0.05555 0.05962 Eigenvalues --- 0.06326 0.13299 0.14784 0.14946 0.15831 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16002 0.16043 0.16064 0.16170 Eigenvalues --- 0.16243 0.16328 0.20320 0.22898 0.26296 Eigenvalues --- 0.27160 0.28501 0.28533 0.29503 0.30512 Eigenvalues --- 0.31671 0.33367 0.34326 0.34771 0.34812 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34853 0.34898 0.35240 0.37566 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 4 3 RFO step: Lambda=-4.54036758D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.42770 -0.05150 -0.14343 -0.03800 -0.13366 RFO-DIIS coefs: -0.06111 Iteration 1 RMS(Cart)= 0.01230307 RMS(Int)= 0.00024714 Iteration 2 RMS(Cart)= 0.00026030 RMS(Int)= 0.00006458 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00006458 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92064 -0.00059 0.00103 -0.00253 -0.00150 2.91914 R2 2.06237 0.00004 -0.00033 0.00035 0.00002 2.06239 R3 2.06461 0.00031 -0.00083 0.00150 0.00067 2.06528 R4 2.06154 0.00006 -0.00040 0.00028 -0.00012 2.06142 R5 2.96541 -0.00123 -0.00087 -0.00334 -0.00422 2.96119 R6 2.94627 -0.00036 -0.00179 -0.00098 -0.00277 2.94350 R7 2.10553 -0.00007 0.00305 -0.00123 0.00182 2.10735 R8 2.91347 -0.00059 0.00125 -0.00268 -0.00143 2.91204 R9 2.90960 -0.00018 0.00068 -0.00119 -0.00051 2.90909 R10 2.91203 -0.00054 0.00156 -0.00274 -0.00118 2.91085 R11 2.06596 0.00006 -0.00024 0.00040 0.00017 2.06613 R12 2.06729 0.00007 -0.00020 0.00040 0.00020 2.06750 R13 2.06210 0.00010 -0.00038 0.00045 0.00007 2.06217 R14 2.06579 0.00009 -0.00025 0.00048 0.00023 2.06602 R15 2.06069 0.00004 -0.00028 0.00048 0.00020 2.06089 R16 2.06777 0.00002 -0.00013 0.00021 0.00008 2.06785 R17 2.06604 0.00013 -0.00039 0.00069 0.00031 2.06635 R18 2.06441 0.00023 -0.00070 0.00119 0.00049 2.06490 R19 2.06625 0.00001 -0.00052 0.00029 -0.00023 2.06602 R20 2.24989 0.00053 -0.00322 0.00513 0.00190 2.25180 R21 2.25501 0.00062 -0.00327 0.00542 0.00214 2.25715 A1 1.92633 -0.00015 0.00160 -0.00158 0.00002 1.92635 A2 1.94493 0.00007 -0.00133 0.00160 0.00027 1.94519 A3 1.96561 -0.00013 -0.00164 0.00068 -0.00096 1.96465 A4 1.86835 0.00008 0.00073 -0.00010 0.00064 1.86898 A5 1.87839 0.00013 0.00052 -0.00005 0.00047 1.87886 A6 1.87613 0.00001 0.00028 -0.00062 -0.00036 1.87577 A7 2.00969 -0.00086 0.00313 -0.00492 -0.00214 2.00754 A8 1.96951 0.00001 0.00145 -0.00048 0.00064 1.97015 A9 1.84546 0.00026 -0.00275 0.00191 -0.00086 1.84460 A10 2.04209 0.00079 0.00581 0.00104 0.00666 2.04875 A11 1.84771 0.00009 0.00416 -0.00188 0.00246 1.85017 A12 1.70450 -0.00021 -0.01519 0.00646 -0.00865 1.69586 A13 1.94045 -0.00007 0.00136 -0.00060 0.00076 1.94121 A14 1.91629 0.00014 -0.00055 0.00130 0.00075 1.91704 A15 1.92233 -0.00010 0.00084 -0.00127 -0.00045 1.92189 A16 1.87976 -0.00004 -0.00064 0.00013 -0.00051 1.87925 A17 1.90156 0.00000 0.00061 -0.00164 -0.00104 1.90053 A18 1.90257 0.00008 -0.00168 0.00215 0.00047 1.90304 A19 1.92340 0.00009 -0.00023 0.00079 0.00055 1.92396 A20 1.94176 -0.00002 -0.00089 0.00079 -0.00010 1.94166 A21 1.95860 -0.00004 -0.00081 0.00085 0.00004 1.95864 A22 1.87851 -0.00002 0.00068 -0.00086 -0.00017 1.87834 A23 1.87407 -0.00003 0.00083 -0.00118 -0.00035 1.87372 A24 1.88432 0.00002 0.00056 -0.00055 0.00000 1.88433 A25 1.92666 0.00005 0.00011 0.00067 0.00078 1.92744 A26 1.95583 0.00002 -0.00138 0.00110 -0.00028 1.95555 A27 1.93676 0.00009 -0.00098 0.00142 0.00044 1.93720 A28 1.87952 -0.00003 0.00041 -0.00068 -0.00026 1.87925 A29 1.87815 -0.00009 0.00101 -0.00159 -0.00059 1.87757 A30 1.88410 -0.00005 0.00098 -0.00112 -0.00014 1.88396 A31 1.93135 0.00018 -0.00164 0.00261 0.00096 1.93231 A32 1.94968 -0.00009 0.00011 -0.00044 -0.00033 1.94935 A33 1.94084 -0.00001 -0.00134 0.00095 -0.00039 1.94045 A34 1.87414 -0.00002 0.00032 -0.00044 -0.00012 1.87402 A35 1.87820 -0.00008 0.00188 -0.00185 0.00003 1.87823 A36 1.88668 0.00002 0.00085 -0.00100 -0.00015 1.88653 A37 2.15073 0.00014 0.00231 0.00003 0.00220 2.15293 A38 2.08061 -0.00021 -0.00376 0.00077 -0.00313 2.07748 A39 2.04910 0.00009 0.00173 -0.00038 0.00120 2.05030 D1 3.13436 -0.00019 0.00849 -0.00746 0.00104 3.13540 D2 -0.74194 0.00010 0.02198 -0.01201 0.00996 -0.73198 D3 1.10121 -0.00000 0.00348 -0.00372 -0.00025 1.10097 D4 -1.07537 -0.00014 0.00961 -0.00759 0.00203 -1.07334 D5 1.33152 0.00015 0.02309 -0.01214 0.01094 1.34246 D6 -3.10852 0.00005 0.00459 -0.00385 0.00074 -3.10778 D7 1.03465 -0.00017 0.00781 -0.00676 0.00107 1.03572 D8 -2.84165 0.00012 0.02129 -0.01130 0.00999 -2.83166 D9 -0.99850 0.00002 0.00279 -0.00301 -0.00022 -0.99872 D10 -0.80710 0.00008 0.00272 -0.00140 0.00135 -0.80575 D11 -2.88545 0.00009 0.00301 -0.00203 0.00103 -2.88443 D12 1.30248 -0.00003 0.00493 -0.00471 0.00025 1.30273 D13 3.10066 0.00016 -0.00927 0.00415 -0.00515 3.09550 D14 1.02230 0.00017 -0.00897 0.00352 -0.00548 1.01682 D15 -1.07295 0.00005 -0.00705 0.00083 -0.00626 -1.07920 D16 1.22476 -0.00001 0.00374 -0.00299 0.00075 1.22551 D17 -0.85359 0.00000 0.00404 -0.00362 0.00042 -0.85317 D18 -2.94884 -0.00012 0.00596 -0.00631 -0.00036 -2.94920 D19 -2.71382 0.00048 0.02307 0.02146 0.04447 -2.66935 D20 0.50945 0.00019 0.02509 0.01536 0.04037 0.54982 D21 -0.32147 0.00002 0.03528 0.01414 0.04959 -0.27188 D22 2.90180 -0.00026 0.03730 0.00804 0.04549 2.94729 D23 1.63712 0.00029 0.03343 0.01622 0.04956 1.68668 D24 -1.42279 0.00000 0.03544 0.01011 0.04546 -1.37732 D25 -3.04762 -0.00008 0.00163 0.00258 0.00421 -3.04341 D26 -0.96540 -0.00006 0.00176 0.00253 0.00429 -0.96111 D27 1.14800 -0.00008 0.00128 0.00298 0.00425 1.15225 D28 -0.94753 0.00002 0.00136 0.00390 0.00526 -0.94227 D29 1.13469 0.00004 0.00149 0.00385 0.00534 1.14003 D30 -3.03510 0.00002 0.00100 0.00431 0.00531 -3.02979 D31 1.11381 0.00009 -0.00067 0.00565 0.00497 1.11878 D32 -3.08715 0.00011 -0.00054 0.00559 0.00505 -3.08209 D33 -0.97375 0.00009 -0.00103 0.00605 0.00502 -0.96874 D34 -3.13405 -0.00004 0.00689 -0.00689 0.00000 -3.13405 D35 -1.03922 -0.00003 0.00657 -0.00655 0.00002 -1.03920 D36 1.06844 -0.00002 0.00620 -0.00624 -0.00005 1.06839 D37 1.03388 -0.00001 0.00596 -0.00701 -0.00105 1.03282 D38 3.12871 -0.00000 0.00564 -0.00668 -0.00104 3.12767 D39 -1.04682 0.00001 0.00526 -0.00637 -0.00110 -1.04793 D40 -1.02682 -0.00003 0.00652 -0.00631 0.00021 -1.02661 D41 1.06801 -0.00002 0.00620 -0.00598 0.00023 1.06824 D42 -3.10752 -0.00001 0.00582 -0.00567 0.00016 -3.10736 D43 -3.12360 0.00009 -0.00141 0.00216 0.00075 -3.12285 D44 -1.03645 0.00013 -0.00204 0.00307 0.00103 -1.03542 D45 1.07313 0.00008 -0.00180 0.00214 0.00034 1.07346 D46 -0.99087 -0.00006 0.00119 -0.00046 0.00074 -0.99013 D47 1.09629 -0.00002 0.00056 0.00045 0.00101 1.09730 D48 -3.07733 -0.00007 0.00080 -0.00048 0.00032 -3.07700 D49 1.05606 -0.00006 -0.00019 -0.00001 -0.00020 1.05587 D50 -3.13997 -0.00002 -0.00082 0.00090 0.00008 -3.13989 D51 -1.03040 -0.00007 -0.00058 -0.00003 -0.00061 -1.03101 Item Value Threshold Converged? Maximum Force 0.001235 0.000450 NO RMS Force 0.000233 0.000300 YES Maximum Displacement 0.071815 0.001800 NO RMS Displacement 0.012315 0.001200 NO Predicted change in Energy=-2.079452D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.095430 -0.094041 -0.030677 2 6 0 0.043103 0.150142 1.488340 3 6 0 1.503916 0.046589 2.045816 4 6 0 2.219817 -1.206329 1.505148 5 1 0 3.198599 -1.316923 1.979662 6 1 0 1.645243 -2.113229 1.715841 7 1 0 2.384384 -1.154902 0.427600 8 6 0 1.470836 -0.060060 3.581182 9 1 0 2.486215 -0.125170 3.981242 10 1 0 0.988467 0.803133 4.041155 11 1 0 0.931768 -0.957261 3.900307 12 6 0 2.313167 1.294841 1.646218 13 1 0 3.340358 1.224012 2.014355 14 1 0 2.362909 1.413560 0.561130 15 1 0 1.872690 2.202602 2.067212 16 5 0 -0.834542 1.333441 1.994064 17 1 0 -0.564736 1.985633 2.954148 18 1 0 -1.871637 1.561050 1.446981 19 1 0 -0.532180 -0.669429 1.979194 20 1 0 -1.140081 -0.010174 -0.335235 21 1 0 0.467366 0.644434 -0.607170 22 1 0 0.258050 -1.081724 -0.329845 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.544743 0.000000 3 C 2.624787 1.566996 0.000000 4 C 2.992710 2.564835 1.540986 0.000000 5 H 4.048151 3.514375 2.176119 1.093348 0.000000 6 H 3.187066 2.782348 2.189445 1.094072 1.765395 7 H 2.735858 2.882691 2.199415 1.091255 1.760140 8 C 3.936988 2.542163 1.539422 2.486930 2.670157 9 H 4.770886 3.501307 2.177220 2.714942 2.435999 10 H 4.308082 2.799460 2.195319 3.462007 3.691758 11 H 4.153664 2.798866 2.184995 2.730914 2.992784 12 C 3.246892 2.547243 1.540357 2.506884 2.777857 13 H 4.209995 3.507389 2.181705 2.724237 2.545123 14 H 2.943897 2.799543 2.193347 2.788453 3.188440 15 H 3.680924 2.809817 2.187429 3.472351 3.762015 16 B 2.585260 1.557631 2.669654 4.002322 4.826061 17 H 3.668034 2.426331 2.977294 4.476824 5.100900 18 H 2.842132 2.378781 3.747873 4.939814 5.854381 19 H 2.135744 1.115161 2.159353 2.843671 3.786550 20 H 1.091368 2.179690 3.558559 4.013317 5.088269 21 H 1.092899 2.194422 2.910359 3.310332 4.242435 22 H 1.090856 2.206692 2.910160 2.689099 3.746461 6 7 8 9 10 6 H 0.000000 7 H 1.767564 0.000000 8 C 2.779464 3.460972 0.000000 9 H 3.129162 3.701228 1.093290 0.000000 10 H 3.787295 4.340537 1.090576 1.763118 0.000000 11 H 2.572392 3.769462 1.094259 1.765002 1.766929 12 C 3.473602 2.737032 2.507861 2.738377 2.780707 13 H 3.754957 3.015114 2.756611 2.533475 3.133121 14 H 3.779768 2.572021 3.476790 3.752340 3.791080 15 H 4.336080 3.771338 2.751951 3.075458 2.576202 16 B 4.255147 4.359718 3.126589 4.135680 2.791983 17 H 4.818514 4.994367 2.953233 3.849507 2.234352 18 H 5.093237 5.150655 4.284266 5.315702 3.935019 19 H 2.625850 3.339082 2.636241 3.662666 2.955079 20 H 4.048183 3.783407 4.707196 5.638725 4.934063 21 H 3.793215 2.825476 4.364122 5.071643 4.680135 22 H 2.678272 2.258401 4.220282 4.946229 4.815790 11 12 13 14 15 11 H 0.000000 12 C 3.472915 0.000000 13 H 3.757136 1.093464 0.000000 14 H 4.338094 1.092696 1.761590 0.000000 15 H 3.772307 1.093291 1.764789 1.769515 0.000000 16 B 3.464236 3.167105 4.176383 3.504770 2.844274 17 H 3.434438 3.235768 4.088157 3.824252 2.602840 18 H 4.496641 4.197993 5.253608 4.328726 3.849189 19 H 2.432420 3.473503 4.310789 3.838136 3.746960 20 H 4.809298 4.189766 5.207506 3.886056 4.443525 21 H 4.806084 2.984589 3.932224 2.355751 3.399285 22 H 4.285274 3.711656 4.506919 3.383890 4.374899 16 17 18 19 20 16 B 0.000000 17 H 1.191600 0.000000 18 H 1.194434 2.039562 0.000000 19 H 2.025619 2.828594 2.655641 0.000000 20 H 2.706342 3.890283 2.486003 2.482084 0.000000 21 H 2.989334 3.942973 3.245098 3.068323 1.756800 22 H 3.525242 4.568398 3.831048 2.475097 1.761538 21 22 21 H 0.000000 22 H 1.760779 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 1.797847 -1.083937 -0.003729 2 6 0 0.918269 0.135104 -0.359411 3 6 0 -0.599887 -0.016056 -0.001879 4 6 0 -1.145623 -1.384758 -0.452951 5 1 0 -2.225118 -1.434827 -0.286843 6 1 0 -0.966561 -1.551125 -1.519371 7 1 0 -0.692905 -2.211263 0.097296 8 6 0 -1.416845 1.072788 -0.720781 9 1 0 -2.477461 0.980990 -0.471884 10 1 0 -1.096658 2.076880 -0.440360 11 1 0 -1.323124 0.980138 -1.807075 12 6 0 -0.802708 0.125279 1.518511 13 1 0 -1.857038 0.002436 1.781114 14 1 0 -0.238395 -0.628437 2.072991 15 1 0 -0.487183 1.111596 1.869095 16 5 0 1.601691 1.493797 -0.023106 17 1 0 0.994753 2.487442 0.230288 18 1 0 2.791104 1.577469 -0.093569 19 1 0 0.965028 0.226962 -1.469798 20 1 0 2.835007 -0.900408 -0.289563 21 1 0 1.791186 -1.281606 1.071125 22 1 0 1.472595 -1.995761 -0.506477 --------------------------------------------------------------------- Rotational constants (GHZ): 3.0232079 2.1910861 1.8040112 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 320.0767905597 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-1704971/262225/Gau-13071.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999997 -0.001694 0.000677 0.001568 Ang= -0.28 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) = -262.585675615 A.U. after 9 cycles NFock= 9 Conv=0.25D-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 -0.000006251 0.000092563 -0.000018895 2 6 0.000045797 -0.000440535 0.000763153 3 6 -0.000143573 0.000150390 -0.000326907 4 6 -0.000174426 0.000118445 0.000031381 5 1 -0.000007817 -0.000016257 -0.000005773 6 1 0.000004484 -0.000058428 -0.000019887 7 1 0.000025536 -0.000003710 -0.000080516 8 6 -0.000051064 -0.000035587 -0.000169358 9 1 -0.000007398 -0.000016269 0.000022206 10 1 -0.000067969 0.000103689 0.000047407 11 1 -0.000018015 -0.000002518 0.000036810 12 6 -0.000158923 -0.000174028 0.000143325 13 1 0.000027764 0.000055223 0.000008215 14 1 -0.000017472 -0.000002861 -0.000068913 15 1 0.000038230 0.000046993 -0.000022145 16 5 0.000163623 0.000040636 0.000097991 17 1 0.000053878 0.000196480 0.000037395 18 1 -0.000028696 -0.000033309 -0.000162940 19 1 0.000286173 -0.000014921 -0.000326129 20 1 -0.000049952 -0.000018363 -0.000016238 21 1 0.000033303 0.000047527 0.000000075 22 1 0.000052767 -0.000035157 0.000029744 ------------------------------------------------------------------- Cartesian Forces: Max 0.000763153 RMS 0.000147994 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000668684 RMS 0.000095662 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= -3.06D-05 DEPred=-2.08D-05 R= 1.47D+00 TightC=F SS= 1.41D+00 RLast= 1.16D-01 DXNew= 1.4730D+00 3.4861D-01 Trust test= 1.47D+00 RLast= 1.16D-01 DXMaxT set to 8.76D-01 ITU= 1 1 -1 1 0 1 1 1 0 Eigenvalues --- 0.00185 0.00234 0.00238 0.00253 0.00317 Eigenvalues --- 0.00619 0.01915 0.03267 0.04459 0.04670 Eigenvalues --- 0.05137 0.05269 0.05328 0.05351 0.05409 Eigenvalues --- 0.05464 0.05486 0.05506 0.05550 0.06075 Eigenvalues --- 0.06276 0.13116 0.14512 0.15103 0.15648 Eigenvalues --- 0.15961 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16030 0.16114 0.16198 Eigenvalues --- 0.16317 0.16478 0.19989 0.22718 0.26295 Eigenvalues --- 0.27076 0.28461 0.28513 0.29437 0.30561 Eigenvalues --- 0.31575 0.31912 0.34344 0.34734 0.34811 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34844 0.35008 0.35259 0.36177 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 5 4 3 RFO step: Lambda=-1.51019385D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.58686 -0.65030 -0.03010 -0.04992 0.00709 RFO-DIIS coefs: 0.08909 0.04728 Iteration 1 RMS(Cart)= 0.00558096 RMS(Int)= 0.00005000 Iteration 2 RMS(Cart)= 0.00003236 RMS(Int)= 0.00004170 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004170 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91914 -0.00001 0.00011 0.00079 0.00090 2.92004 R2 2.06239 0.00005 0.00003 0.00018 0.00020 2.06259 R3 2.06528 0.00005 0.00057 -0.00055 0.00002 2.06530 R4 2.06142 0.00004 0.00015 -0.00011 0.00004 2.06146 R5 2.96119 -0.00067 -0.00200 -0.00001 -0.00200 2.95919 R6 2.94350 0.00004 0.00094 0.00062 0.00156 2.94505 R7 2.10735 -0.00028 -0.00139 -0.00060 -0.00199 2.10536 R8 2.91204 -0.00008 -0.00086 0.00075 -0.00011 2.91193 R9 2.90909 -0.00006 -0.00044 0.00048 0.00004 2.90913 R10 2.91085 -0.00014 -0.00133 0.00093 -0.00041 2.91045 R11 2.06613 -0.00001 0.00017 -0.00019 -0.00003 2.06610 R12 2.06750 0.00004 0.00012 0.00002 0.00014 2.06764 R13 2.06217 0.00008 -0.00003 0.00014 0.00011 2.06228 R14 2.06602 0.00000 0.00014 -0.00012 0.00002 2.06604 R15 2.06089 0.00013 0.00017 0.00017 0.00034 2.06123 R16 2.06785 0.00002 -0.00000 0.00003 0.00003 2.06788 R17 2.06635 0.00003 0.00018 -0.00011 0.00007 2.06641 R18 2.06490 0.00007 0.00040 -0.00032 0.00009 2.06498 R19 2.06602 0.00001 0.00022 -0.00007 0.00015 2.06617 R20 2.25180 0.00015 0.00204 -0.00146 0.00058 2.25237 R21 2.25715 0.00009 0.00209 -0.00163 0.00046 2.25761 A1 1.92635 0.00003 -0.00211 0.00195 -0.00016 1.92618 A2 1.94519 -0.00004 0.00088 -0.00096 -0.00007 1.94512 A3 1.96465 -0.00007 0.00084 -0.00118 -0.00033 1.96431 A4 1.86898 0.00002 0.00037 -0.00008 0.00029 1.86927 A5 1.87886 0.00002 -0.00022 0.00017 -0.00005 1.87881 A6 1.87577 0.00004 0.00024 0.00013 0.00037 1.87614 A7 2.00754 -0.00002 -0.00210 0.00119 -0.00068 2.00687 A8 1.97015 -0.00007 -0.00293 -0.00166 -0.00436 1.96579 A9 1.84460 -0.00005 0.00131 -0.00227 -0.00094 1.84366 A10 2.04875 0.00001 -0.00189 -0.00064 -0.00241 2.04634 A11 1.85017 -0.00001 -0.00132 0.00129 -0.00017 1.85000 A12 1.69586 0.00018 0.00907 0.00234 0.01136 1.70722 A13 1.94121 -0.00007 0.00020 -0.00095 -0.00075 1.94046 A14 1.91704 -0.00009 -0.00026 -0.00119 -0.00145 1.91559 A15 1.92189 0.00005 -0.00014 0.00130 0.00117 1.92306 A16 1.87925 0.00011 -0.00022 0.00062 0.00040 1.87966 A17 1.90053 -0.00000 -0.00022 0.00081 0.00059 1.90111 A18 1.90304 -0.00000 0.00064 -0.00060 0.00005 1.90309 A19 1.92396 0.00001 0.00034 -0.00022 0.00011 1.92407 A20 1.94166 0.00006 -0.00060 0.00069 0.00009 1.94175 A21 1.95864 0.00000 0.00051 -0.00032 0.00019 1.95883 A22 1.87834 -0.00003 0.00005 -0.00013 -0.00008 1.87826 A23 1.87372 -0.00001 -0.00049 0.00016 -0.00032 1.87340 A24 1.88433 -0.00003 0.00017 -0.00018 -0.00002 1.88431 A25 1.92744 0.00003 -0.00052 0.00074 0.00022 1.92766 A26 1.95555 -0.00003 0.00053 -0.00066 -0.00012 1.95543 A27 1.93720 0.00004 0.00037 -0.00024 0.00013 1.93732 A28 1.87925 -0.00000 0.00008 -0.00001 0.00007 1.87933 A29 1.87757 -0.00003 -0.00032 0.00024 -0.00007 1.87749 A30 1.88396 -0.00002 -0.00018 -0.00005 -0.00023 1.88373 A31 1.93231 0.00007 0.00018 0.00018 0.00036 1.93267 A32 1.94935 -0.00006 0.00016 -0.00041 -0.00026 1.94909 A33 1.94045 0.00008 0.00009 0.00061 0.00070 1.94115 A34 1.87402 -0.00001 0.00037 -0.00033 0.00003 1.87405 A35 1.87823 -0.00007 -0.00049 -0.00007 -0.00056 1.87767 A36 1.88653 -0.00002 -0.00033 0.00000 -0.00032 1.88621 A37 2.15293 0.00018 -0.00015 0.00144 0.00125 2.15418 A38 2.07748 -0.00022 -0.00073 -0.00140 -0.00216 2.07532 A39 2.05030 0.00005 0.00149 -0.00005 0.00140 2.05170 D1 3.13540 -0.00000 -0.00721 0.00002 -0.00720 3.12820 D2 -0.73198 -0.00010 -0.01533 -0.00159 -0.01691 -0.74889 D3 1.10097 0.00006 -0.00530 -0.00071 -0.00600 1.09496 D4 -1.07334 0.00001 -0.00757 0.00058 -0.00700 -1.08034 D5 1.34246 -0.00008 -0.01569 -0.00103 -0.01670 1.32576 D6 -3.10778 0.00008 -0.00565 -0.00015 -0.00580 -3.11358 D7 1.03572 -0.00001 -0.00601 -0.00077 -0.00680 1.02892 D8 -2.83166 -0.00011 -0.01413 -0.00238 -0.01650 -2.84816 D9 -0.99872 0.00005 -0.00409 -0.00150 -0.00560 -1.00432 D10 -0.80575 -0.00001 -0.00714 -0.00073 -0.00790 -0.81365 D11 -2.88443 -0.00004 -0.00683 -0.00014 -0.00700 -2.89143 D12 1.30273 -0.00002 -0.00738 0.00054 -0.00687 1.29586 D13 3.09550 0.00013 0.00169 0.00135 0.00306 3.09856 D14 1.01682 0.00009 0.00200 0.00194 0.00396 1.02078 D15 -1.07920 0.00011 0.00145 0.00261 0.00409 -1.07512 D16 1.22551 -0.00009 -0.00753 -0.00202 -0.00954 1.21597 D17 -0.85317 -0.00013 -0.00721 -0.00143 -0.00864 -0.86181 D18 -2.94920 -0.00010 -0.00777 -0.00076 -0.00852 -2.95771 D19 -2.66935 0.00012 0.01025 -0.00018 0.01011 -2.65925 D20 0.54982 -0.00000 0.00189 -0.00001 0.00191 0.55173 D21 -0.27188 0.00001 0.00206 -0.00104 0.00091 -0.27098 D22 2.94729 -0.00012 -0.00631 -0.00087 -0.00729 2.94000 D23 1.68668 0.00011 0.00505 0.00169 0.00681 1.69350 D24 -1.37732 -0.00002 -0.00331 0.00186 -0.00138 -1.37871 D25 -3.04341 0.00003 0.00208 0.00235 0.00443 -3.03898 D26 -0.96111 0.00004 0.00198 0.00248 0.00447 -0.95664 D27 1.15225 0.00004 0.00213 0.00251 0.00464 1.15689 D28 -0.94227 -0.00004 0.00175 0.00072 0.00246 -0.93981 D29 1.14003 -0.00004 0.00164 0.00085 0.00249 1.14253 D30 -3.02979 -0.00004 0.00180 0.00087 0.00267 -3.02712 D31 1.11878 0.00001 0.00227 0.00079 0.00306 1.12185 D32 -3.08209 0.00002 0.00217 0.00093 0.00309 -3.07900 D33 -0.96874 0.00002 0.00232 0.00095 0.00327 -0.96547 D34 -3.13405 -0.00003 -0.00655 0.00134 -0.00521 -3.13926 D35 -1.03920 -0.00002 -0.00645 0.00140 -0.00505 -1.04425 D36 1.06839 -0.00004 -0.00606 0.00071 -0.00534 1.06304 D37 1.03282 0.00004 -0.00651 0.00282 -0.00369 1.02913 D38 3.12767 0.00004 -0.00640 0.00287 -0.00353 3.12414 D39 -1.04793 0.00003 -0.00601 0.00219 -0.00382 -1.05175 D40 -1.02661 -0.00002 -0.00647 0.00183 -0.00464 -1.03125 D41 1.06824 -0.00001 -0.00637 0.00189 -0.00448 1.06376 D42 -3.10736 -0.00003 -0.00598 0.00121 -0.00477 -3.11213 D43 -3.12285 -0.00001 -0.00477 0.00056 -0.00421 -3.12706 D44 -1.03542 -0.00001 -0.00409 -0.00001 -0.00410 -1.03952 D45 1.07346 -0.00002 -0.00433 0.00013 -0.00421 1.06925 D46 -0.99013 -0.00006 -0.00476 0.00074 -0.00402 -0.99415 D47 1.09730 -0.00006 -0.00407 0.00016 -0.00391 1.09339 D48 -3.07700 -0.00007 -0.00432 0.00030 -0.00401 -3.08102 D49 1.05587 0.00007 -0.00478 0.00160 -0.00318 1.05269 D50 -3.13989 0.00007 -0.00409 0.00103 -0.00307 3.14023 D51 -1.03101 0.00006 -0.00434 0.00117 -0.00317 -1.03418 Item Value Threshold Converged? Maximum Force 0.000669 0.000450 NO RMS Force 0.000096 0.000300 YES Maximum Displacement 0.023828 0.001800 NO RMS Displacement 0.005584 0.001200 NO Predicted change in Energy=-5.052475D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.095840 -0.091189 -0.029499 2 6 0 0.042385 0.145578 1.491204 3 6 0 1.503271 0.045337 2.046106 4 6 0 2.219166 -1.207814 1.506135 5 1 0 3.197136 -1.319327 1.982073 6 1 0 1.643678 -2.114520 1.715542 7 1 0 2.385743 -1.156201 0.428847 8 6 0 1.470577 -0.059569 3.581623 9 1 0 2.485841 -0.127820 3.981480 10 1 0 0.991216 0.805914 4.040860 11 1 0 0.928432 -0.954448 3.902104 12 6 0 2.310919 1.293848 1.644905 13 1 0 3.337481 1.226432 2.015533 14 1 0 2.362765 1.409387 0.559526 15 1 0 1.868195 2.202430 2.061952 16 5 0 -0.832413 1.332785 1.995238 17 1 0 -0.559293 1.989991 2.951336 18 1 0 -1.867142 1.562446 1.444021 19 1 0 -0.527703 -0.679447 1.976559 20 1 0 -1.142025 -0.017470 -0.331788 21 1 0 0.457708 0.657043 -0.602368 22 1 0 0.268186 -1.073194 -0.334722 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.545219 0.000000 3 C 2.623724 1.565935 0.000000 4 C 2.994039 2.563254 1.540929 0.000000 5 H 4.049498 3.512742 2.176140 1.093334 0.000000 6 H 3.188253 2.778941 2.189514 1.094145 1.765391 7 H 2.739084 2.883498 2.199540 1.091311 1.759966 8 C 3.936351 2.540013 1.539444 2.487268 2.669561 9 H 4.770154 3.499529 2.177407 2.713824 2.433775 10 H 4.307471 2.799477 2.195386 3.462339 3.690709 11 H 4.153534 2.794204 2.185118 2.733287 2.994440 12 C 3.242598 2.547233 1.540142 2.507188 2.779882 13 H 4.207847 3.507254 2.181799 2.726843 2.549844 14 H 2.939969 2.801679 2.193008 2.786832 3.188369 15 H 3.673185 2.808910 2.187800 3.473022 3.765002 16 B 2.582596 1.558455 2.667495 4.000750 4.824017 17 H 3.664898 2.428139 2.975784 4.475980 5.099198 18 H 2.836068 2.378242 3.744838 4.937217 5.851584 19 H 2.134671 1.114108 2.157546 2.836504 3.779405 20 H 1.091475 2.180072 3.557516 4.011544 5.086955 21 H 1.092907 2.194797 2.912353 3.320574 4.253215 22 H 1.090875 2.206897 2.906009 2.685739 3.742575 6 7 8 9 10 6 H 0.000000 7 H 1.767660 0.000000 8 C 2.781195 3.461232 0.000000 9 H 3.129008 3.699837 1.093301 0.000000 10 H 3.789689 4.340650 1.090755 1.763317 0.000000 11 H 2.576509 3.771999 1.094275 1.764975 1.766937 12 C 3.473784 2.736264 2.507746 2.740679 2.778542 13 H 3.757783 3.016674 2.755316 2.534608 3.127898 14 H 3.777749 2.569017 3.476622 3.753389 3.790121 15 H 4.336643 3.770317 2.753932 3.081581 2.575933 16 B 4.253607 4.359491 3.123944 4.133925 2.790661 17 H 4.819469 4.993467 2.952681 3.849566 2.234542 18 H 5.091136 5.148656 4.282598 5.314524 3.935242 19 H 2.615809 3.333298 2.636968 3.661345 2.962221 20 H 4.043430 3.784234 4.705555 5.637187 4.934443 21 H 3.802736 2.840524 4.364083 5.073559 4.676148 22 H 2.679537 2.252549 4.220300 4.943817 4.816589 11 12 13 14 15 11 H 0.000000 12 C 3.472902 0.000000 13 H 3.757513 1.093499 0.000000 14 H 4.337955 1.092742 1.761676 0.000000 15 H 3.772956 1.093368 1.764519 1.769406 0.000000 16 B 3.459501 3.163034 4.171299 3.503754 2.837960 17 H 3.433221 3.229473 4.079657 3.820508 2.594000 18 H 4.493570 4.191503 5.246679 4.324104 3.839813 19 H 2.429749 3.472991 4.309703 3.837449 3.748711 20 H 4.805264 4.189236 5.207993 3.887662 4.440650 21 H 4.807157 2.981635 3.933282 2.354838 3.387668 22 H 4.289606 3.700617 4.498061 3.368998 4.362773 16 17 18 19 20 16 B 0.000000 17 H 1.191905 0.000000 18 H 1.194676 2.040898 0.000000 19 H 2.035259 2.842022 2.665292 0.000000 20 H 2.708154 3.892092 2.485041 2.478724 0.000000 21 H 2.978019 3.929358 3.226824 3.067264 1.757080 22 H 3.525445 4.567931 3.830163 2.475983 1.761606 21 22 21 H 0.000000 22 H 1.761043 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 1.798279 -1.081380 -0.003183 2 6 0 0.915995 0.134422 -0.365262 3 6 0 -0.599646 -0.016540 -0.001673 4 6 0 -1.146399 -1.385248 -0.451299 5 1 0 -2.225928 -1.434421 -0.285234 6 1 0 -0.967422 -1.552998 -1.517592 7 1 0 -0.694586 -2.211681 0.099912 8 6 0 -1.417760 1.072665 -0.718757 9 1 0 -2.478427 0.979106 -0.470687 10 1 0 -1.098821 2.076732 -0.436138 11 1 0 -1.323377 0.982542 -1.805222 12 6 0 -0.798007 0.125535 1.519018 13 1 0 -1.852086 0.006886 1.784689 14 1 0 -0.235046 -0.630479 2.071833 15 1 0 -0.477887 1.110472 1.869553 16 5 0 1.599201 1.493430 -0.025986 17 1 0 0.993013 2.486040 0.234590 18 1 0 2.789194 1.574395 -0.093895 19 1 0 0.958720 0.216371 -1.475530 20 1 0 2.833029 -0.901666 -0.300358 21 1 0 1.800791 -1.266681 1.073898 22 1 0 1.468060 -1.998490 -0.492952 --------------------------------------------------------------------- Rotational constants (GHZ): 3.0246359 2.1926032 1.8059047 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 320.1421192520 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-1704971/262225/Gau-13071.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000366 -0.000776 -0.000117 Ang= 0.10 deg. ExpMin= 3.15D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -262.585685860 A.U. after 9 cycles NFock= 9 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 -0.000038318 0.000118558 -0.000029679 2 6 -0.000029824 -0.000150315 0.000334878 3 6 0.000007911 -0.000025370 -0.000039954 4 6 -0.000007614 0.000082145 0.000060862 5 1 0.000018478 -0.000025666 -0.000007070 6 1 0.000020350 -0.000008524 -0.000009753 7 1 -0.000010015 0.000002925 -0.000045504 8 6 0.000012419 -0.000016867 -0.000062984 9 1 -0.000010546 0.000010293 0.000032328 10 1 -0.000018907 0.000013763 -0.000000209 11 1 0.000003031 -0.000013280 0.000019845 12 6 -0.000058741 -0.000085175 0.000041728 13 1 0.000010363 0.000012082 -0.000014204 14 1 0.000010287 0.000002111 -0.000036767 15 1 0.000020772 -0.000014928 0.000000774 16 5 0.000044844 -0.000012433 -0.000102895 17 1 -0.000043660 0.000076143 -0.000078286 18 1 -0.000050280 -0.000012964 0.000106516 19 1 0.000048858 0.000056402 -0.000127671 20 1 0.000028169 0.000002579 -0.000004317 21 1 0.000011505 -0.000002813 -0.000064366 22 1 0.000030917 -0.000008665 0.000026728 ------------------------------------------------------------------- Cartesian Forces: Max 0.000334878 RMS 0.000062742 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000138173 RMS 0.000037493 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= -1.02D-05 DEPred=-5.05D-06 R= 2.03D+00 TightC=F SS= 1.41D+00 RLast= 4.84D-02 DXNew= 1.4730D+00 1.4510D-01 Trust test= 2.03D+00 RLast= 4.84D-02 DXMaxT set to 8.76D-01 ITU= 1 1 1 -1 1 0 1 1 1 0 Eigenvalues --- 0.00120 0.00237 0.00238 0.00259 0.00329 Eigenvalues --- 0.00618 0.01402 0.03296 0.04277 0.04707 Eigenvalues --- 0.05143 0.05269 0.05329 0.05348 0.05431 Eigenvalues --- 0.05460 0.05490 0.05506 0.05553 0.05952 Eigenvalues --- 0.06323 0.13311 0.14280 0.15059 0.15716 Eigenvalues --- 0.15955 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16001 0.16032 0.16088 0.16114 0.16307 Eigenvalues --- 0.16383 0.16554 0.19892 0.22762 0.26506 Eigenvalues --- 0.27552 0.28478 0.28561 0.29606 0.30868 Eigenvalues --- 0.31686 0.33318 0.34260 0.34737 0.34810 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34834 0.34870 0.35077 0.35440 0.36641 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 6 5 4 3 RFO step: Lambda=-1.54909223D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.14547 0.60772 -0.78539 -0.00997 0.01434 RFO-DIIS coefs: -0.03607 0.02206 0.04184 Iteration 1 RMS(Cart)= 0.00674855 RMS(Int)= 0.00006404 Iteration 2 RMS(Cart)= 0.00006170 RMS(Int)= 0.00002673 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002673 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92004 0.00005 0.00010 0.00100 0.00110 2.92114 R2 2.06259 -0.00003 -0.00001 -0.00003 -0.00004 2.06255 R3 2.06530 0.00004 0.00037 -0.00035 0.00002 2.06531 R4 2.06146 0.00001 0.00005 -0.00006 -0.00002 2.06144 R5 2.95919 -0.00002 -0.00264 0.00096 -0.00168 2.95751 R6 2.94505 0.00004 0.00002 0.00076 0.00078 2.94583 R7 2.10536 -0.00012 -0.00010 -0.00075 -0.00085 2.10451 R8 2.91193 -0.00003 -0.00070 0.00075 0.00006 2.91199 R9 2.90913 -0.00001 0.00009 0.00000 0.00009 2.90922 R10 2.91045 -0.00008 -0.00075 0.00042 -0.00033 2.91012 R11 2.06610 0.00002 0.00009 -0.00008 0.00001 2.06612 R12 2.06764 -0.00000 0.00012 -0.00006 0.00006 2.06769 R13 2.06228 0.00004 0.00003 0.00004 0.00008 2.06236 R14 2.06604 0.00000 0.00012 -0.00013 -0.00001 2.06603 R15 2.06123 0.00002 0.00008 0.00014 0.00023 2.06145 R16 2.06788 0.00002 0.00002 0.00002 0.00005 2.06792 R17 2.06641 0.00000 0.00015 -0.00016 -0.00001 2.06641 R18 2.06498 0.00004 0.00028 -0.00022 0.00006 2.06504 R19 2.06617 -0.00002 -0.00001 -0.00004 -0.00005 2.06611 R20 2.25237 -0.00003 0.00153 -0.00133 0.00019 2.25256 R21 2.25761 -0.00001 0.00169 -0.00151 0.00018 2.25779 A1 1.92618 0.00002 -0.00085 0.00090 0.00005 1.92623 A2 1.94512 0.00008 0.00044 -0.00004 0.00040 1.94552 A3 1.96431 -0.00007 -0.00020 -0.00053 -0.00073 1.96359 A4 1.86927 -0.00003 0.00056 -0.00031 0.00025 1.86952 A5 1.87881 0.00002 0.00011 -0.00008 0.00003 1.87883 A6 1.87614 -0.00002 -0.00002 0.00005 0.00003 1.87617 A7 2.00687 -0.00006 -0.00192 0.00152 -0.00025 2.00662 A8 1.96579 -0.00010 -0.00235 -0.00111 -0.00332 1.96247 A9 1.84366 0.00002 -0.00027 -0.00091 -0.00118 1.84248 A10 2.04634 0.00014 0.00205 -0.00163 0.00051 2.04685 A11 1.85000 -0.00001 0.00066 0.00019 0.00077 1.85078 A12 1.70722 0.00001 0.00233 0.00223 0.00450 1.71172 A13 1.94046 0.00002 -0.00026 0.00045 0.00019 1.94065 A14 1.91559 -0.00003 0.00038 -0.00162 -0.00124 1.91435 A15 1.92306 0.00001 0.00033 0.00053 0.00086 1.92391 A16 1.87966 0.00003 -0.00036 0.00062 0.00026 1.87992 A17 1.90111 -0.00004 -0.00052 0.00058 0.00006 1.90117 A18 1.90309 0.00002 0.00042 -0.00056 -0.00014 1.90295 A19 1.92407 0.00004 0.00043 -0.00003 0.00040 1.92447 A20 1.94175 0.00003 -0.00049 0.00040 -0.00009 1.94165 A21 1.95883 -0.00002 0.00020 -0.00022 -0.00002 1.95881 A22 1.87826 -0.00003 0.00006 -0.00012 -0.00006 1.87819 A23 1.87340 -0.00001 -0.00027 0.00010 -0.00017 1.87322 A24 1.88431 -0.00001 0.00007 -0.00013 -0.00006 1.88425 A25 1.92766 0.00005 0.00007 0.00032 0.00040 1.92805 A26 1.95543 -0.00003 0.00020 -0.00060 -0.00040 1.95502 A27 1.93732 0.00002 0.00026 -0.00018 0.00008 1.93740 A28 1.87933 -0.00001 -0.00009 0.00009 -0.00000 1.87932 A29 1.87749 -0.00003 -0.00033 0.00034 0.00001 1.87750 A30 1.88373 -0.00000 -0.00014 0.00006 -0.00008 1.88365 A31 1.93267 0.00002 0.00021 -0.00031 -0.00010 1.93258 A32 1.94909 -0.00000 0.00010 -0.00006 0.00004 1.94912 A33 1.94115 0.00001 -0.00010 0.00034 0.00024 1.94139 A34 1.87405 -0.00002 0.00011 -0.00018 -0.00007 1.87398 A35 1.87767 -0.00001 -0.00016 0.00007 -0.00009 1.87758 A36 1.88621 0.00000 -0.00017 0.00014 -0.00003 1.88618 A37 2.15418 0.00008 0.00113 0.00070 0.00184 2.15602 A38 2.07532 0.00003 -0.00256 0.00025 -0.00231 2.07301 A39 2.05170 -0.00012 0.00169 -0.00103 0.00066 2.05237 D1 3.12820 -0.00003 -0.00485 0.00091 -0.00395 3.12425 D2 -0.74889 0.00001 -0.00602 -0.00122 -0.00724 -0.75612 D3 1.09496 -0.00001 -0.00443 0.00045 -0.00398 1.09098 D4 -1.08034 -0.00001 -0.00442 0.00109 -0.00334 -1.08368 D5 1.32576 0.00003 -0.00560 -0.00104 -0.00663 1.31913 D6 -3.11358 0.00001 -0.00401 0.00062 -0.00338 -3.11696 D7 1.02892 -0.00002 -0.00426 0.00074 -0.00353 1.02539 D8 -2.84816 0.00002 -0.00543 -0.00139 -0.00682 -2.85498 D9 -1.00432 0.00000 -0.00384 0.00028 -0.00356 -1.00788 D10 -0.81365 0.00000 -0.00609 -0.00041 -0.00652 -0.82017 D11 -2.89143 -0.00002 -0.00572 -0.00043 -0.00616 -2.89759 D12 1.29586 -0.00004 -0.00669 0.00096 -0.00574 1.29012 D13 3.09856 0.00007 -0.00290 0.00151 -0.00138 3.09718 D14 1.02078 0.00004 -0.00254 0.00149 -0.00103 1.01976 D15 -1.07512 0.00003 -0.00351 0.00288 -0.00061 -1.07572 D16 1.21597 -0.00001 -0.00703 -0.00057 -0.00760 1.20837 D17 -0.86181 -0.00003 -0.00666 -0.00058 -0.00724 -0.86906 D18 -2.95771 -0.00004 -0.00763 0.00081 -0.00682 -2.96454 D19 -2.65925 0.00007 0.02641 -0.00025 0.02620 -2.63304 D20 0.55173 0.00008 0.02159 0.00121 0.02283 0.57457 D21 -0.27098 0.00001 0.02352 -0.00100 0.02244 -0.24854 D22 2.94000 0.00003 0.01869 0.00045 0.01907 2.95907 D23 1.69350 0.00006 0.02628 0.00000 0.02632 1.71981 D24 -1.37871 0.00008 0.02145 0.00146 0.02294 -1.35576 D25 -3.03898 -0.00000 0.00064 0.00160 0.00224 -3.03674 D26 -0.95664 0.00001 0.00068 0.00169 0.00237 -0.95427 D27 1.15689 -0.00001 0.00056 0.00165 0.00221 1.15910 D28 -0.93981 -0.00001 0.00072 0.00028 0.00100 -0.93881 D29 1.14253 -0.00001 0.00076 0.00037 0.00112 1.14365 D30 -3.02712 -0.00002 0.00064 0.00033 0.00096 -3.02616 D31 1.12185 0.00000 0.00074 0.00027 0.00101 1.12286 D32 -3.07900 0.00001 0.00078 0.00036 0.00113 -3.07787 D33 -0.96547 -0.00000 0.00066 0.00032 0.00098 -0.96449 D34 -3.13926 0.00001 -0.00288 0.00326 0.00037 -3.13889 D35 -1.04425 0.00001 -0.00282 0.00319 0.00037 -1.04388 D36 1.06304 0.00000 -0.00268 0.00273 0.00005 1.06310 D37 1.02913 -0.00000 -0.00256 0.00328 0.00071 1.02985 D38 3.12414 -0.00001 -0.00250 0.00321 0.00071 3.12486 D39 -1.05175 -0.00002 -0.00236 0.00276 0.00039 -1.05135 D40 -1.03125 0.00002 -0.00198 0.00255 0.00058 -1.03067 D41 1.06376 0.00002 -0.00191 0.00249 0.00058 1.06434 D42 -3.11213 0.00001 -0.00177 0.00203 0.00026 -3.11187 D43 -3.12706 0.00000 -0.00192 -0.00074 -0.00266 -3.12972 D44 -1.03952 -0.00001 -0.00158 -0.00122 -0.00279 -1.04231 D45 1.06925 0.00000 -0.00180 -0.00084 -0.00264 1.06661 D46 -0.99415 -0.00000 -0.00237 0.00053 -0.00184 -0.99599 D47 1.09339 -0.00001 -0.00203 0.00006 -0.00197 1.09142 D48 -3.08102 -0.00000 -0.00225 0.00043 -0.00182 -3.08284 D49 1.05269 0.00002 -0.00286 0.00128 -0.00157 1.05112 D50 3.14023 0.00001 -0.00251 0.00081 -0.00171 3.13853 D51 -1.03418 0.00002 -0.00273 0.00118 -0.00155 -1.03573 Item Value Threshold Converged? Maximum Force 0.000138 0.000450 YES RMS Force 0.000037 0.000300 YES Maximum Displacement 0.032125 0.001800 NO RMS Displacement 0.006750 0.001200 NO Predicted change in Energy=-6.469213D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.095188 -0.086192 -0.029884 2 6 0 0.042741 0.143961 1.492451 3 6 0 1.503202 0.044315 2.046070 4 6 0 2.218712 -1.209699 1.507508 5 1 0 3.196115 -1.322151 1.984406 6 1 0 1.642091 -2.115791 1.716612 7 1 0 2.386548 -1.158720 0.430343 8 6 0 1.469728 -0.058794 3.581739 9 1 0 2.484633 -0.126360 3.982606 10 1 0 0.989807 0.807384 4.039359 11 1 0 0.927346 -0.953250 3.903082 12 6 0 2.311415 1.291984 1.644061 13 1 0 3.337274 1.225237 2.016739 14 1 0 2.365380 1.405456 0.558535 15 1 0 1.868081 2.201434 2.058486 16 5 0 -0.832917 1.331038 1.996570 17 1 0 -0.550284 2.003970 2.938992 18 1 0 -1.876940 1.545447 1.456640 19 1 0 -0.525618 -0.684642 1.972678 20 1 0 -1.141983 -0.017323 -0.331134 21 1 0 0.453787 0.667665 -0.599789 22 1 0 0.274354 -1.064777 -0.339403 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.545800 0.000000 3 C 2.623255 1.565046 0.000000 4 C 2.996660 2.562708 1.540959 0.000000 5 H 4.051868 3.512160 2.176461 1.093341 0.000000 6 H 3.191811 2.777525 2.189495 1.094175 1.765381 7 H 2.742469 2.884177 2.199583 1.091353 1.759892 8 C 3.936183 2.538213 1.539490 2.487568 2.669823 9 H 4.770447 3.498111 2.177730 2.714857 2.434938 10 H 4.305163 2.797106 2.195233 3.462528 3.691279 11 H 4.155188 2.792408 2.185232 2.733526 2.994113 12 C 3.239321 2.547120 1.539967 2.507121 2.780688 13 H 4.205985 3.506848 2.181573 2.727529 2.551501 14 H 2.936946 2.803252 2.192902 2.785875 3.187957 15 H 3.667281 2.808106 2.187797 3.473089 3.766273 16 B 2.580562 1.558867 2.667500 4.000870 4.824174 17 H 3.659251 2.429772 2.975628 4.477069 5.099982 18 H 2.836660 2.377103 3.745154 4.936372 5.851284 19 H 2.133932 1.113658 2.157052 2.832563 3.775957 20 H 1.091455 2.180607 3.556951 4.012061 5.087572 21 H 1.092916 2.195608 2.913831 3.328687 4.261196 22 H 1.090867 2.206894 2.903555 2.685630 3.742060 6 7 8 9 10 6 H 0.000000 7 H 1.767678 0.000000 8 C 2.782021 3.461457 0.000000 9 H 3.130885 3.700534 1.093294 0.000000 10 H 3.790195 4.340673 1.090874 1.763407 0.000000 11 H 2.577404 3.772453 1.094299 1.764997 1.767005 12 C 3.473641 2.735818 2.507515 2.740528 2.778297 13 H 3.758483 3.017248 2.754213 2.533464 3.126691 14 H 3.776701 2.567465 3.476491 3.752991 3.790254 15 H 4.336633 3.769654 2.754563 3.082369 2.576547 16 B 4.252608 4.360839 3.121949 4.132128 2.787386 17 H 4.824225 4.992084 2.957797 3.852032 2.239308 18 H 5.084862 5.152002 4.276659 5.310250 3.928537 19 H 2.610119 3.329303 2.638592 3.662390 2.965438 20 H 4.043254 3.785916 4.704607 5.636717 4.932127 21 H 3.811221 2.851740 4.364064 5.074756 4.672101 22 H 2.683753 2.250043 4.220933 4.944261 4.815643 11 12 13 14 15 11 H 0.000000 12 C 3.472736 0.000000 13 H 3.756574 1.093495 0.000000 14 H 4.337906 1.092774 1.761652 0.000000 15 H 3.773532 1.093341 1.764436 1.769390 0.000000 16 B 3.457063 3.164271 4.171582 3.507505 2.838452 17 H 3.443546 3.220728 4.070637 3.811285 2.581234 18 H 4.482475 4.200200 5.253977 4.338602 3.849378 19 H 2.430990 3.473297 4.309468 3.837471 3.750546 20 H 4.804859 4.188273 5.207707 3.888111 4.437753 21 H 4.809103 2.979164 3.933396 2.353772 3.379216 22 H 4.293893 3.692975 4.491887 3.358680 4.354075 16 17 18 19 20 16 B 0.000000 17 H 1.192006 0.000000 18 H 1.194771 2.041476 0.000000 19 H 2.039110 2.857097 2.658131 0.000000 20 H 2.707731 3.889660 2.485668 2.476443 0.000000 21 H 2.972668 3.913674 3.229813 3.066848 1.757232 22 H 3.524592 4.565644 3.829765 2.475920 1.761601 21 22 21 H 0.000000 22 H 1.761065 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 1.797560 -1.081626 -0.001193 2 6 0 0.914839 0.133505 -0.366926 3 6 0 -0.599661 -0.016355 -0.001958 4 6 0 -1.149200 -1.382898 -0.454859 5 1 0 -2.228945 -1.430439 -0.289675 6 1 0 -0.969823 -1.548708 -1.521418 7 1 0 -0.699481 -2.211538 0.094830 8 6 0 -1.415707 1.076541 -0.715876 9 1 0 -2.476479 0.985355 -0.467402 10 1 0 -1.093732 2.079103 -0.430909 11 1 0 -1.322221 0.988955 -1.802651 12 6 0 -0.797197 0.122334 1.518977 13 1 0 -1.851686 0.006904 1.784422 14 1 0 -0.237079 -0.637367 2.069684 15 1 0 -0.473418 1.105029 1.872347 16 5 0 1.600780 1.491300 -0.026419 17 1 0 0.998810 2.479939 0.258365 18 1 0 2.789367 1.573527 -0.115732 19 1 0 0.957692 0.210679 -1.477079 20 1 0 2.831372 -0.904706 -0.303193 21 1 0 1.803682 -1.261613 1.076783 22 1 0 1.464244 -2.000630 -0.485262 --------------------------------------------------------------------- Rotational constants (GHZ): 3.0257390 2.1925322 1.8065150 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 320.1628088568 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-1704971/262225/Gau-13071.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999999 -0.000764 -0.000142 0.000638 Ang= -0.12 deg. ExpMin= 3.15D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -262.585692939 A.U. after 8 cycles NFock= 8 Conv=0.56D-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 -0.000047569 0.000105758 0.000011871 2 6 -0.000200038 -0.000131037 0.000125172 3 6 0.000166710 -0.000003079 0.000094699 4 6 -0.000015354 0.000056342 0.000046581 5 1 0.000010068 -0.000009519 0.000002522 6 1 0.000025671 -0.000002754 -0.000007479 7 1 -0.000020917 0.000006621 -0.000030817 8 6 0.000013531 -0.000027669 -0.000036363 9 1 -0.000008750 0.000015504 0.000037261 10 1 -0.000000898 -0.000002633 -0.000008506 11 1 0.000007396 -0.000011536 0.000009243 12 6 -0.000000678 -0.000018315 0.000007118 13 1 0.000014235 0.000006677 -0.000019768 14 1 0.000011906 0.000000220 -0.000016342 15 1 0.000023725 -0.000027120 -0.000003182 16 5 0.000046590 -0.000078405 -0.000137264 17 1 -0.000087510 0.000042072 -0.000089328 18 1 -0.000009239 0.000051360 0.000146282 19 1 0.000033140 0.000040338 -0.000096215 20 1 0.000018164 0.000006237 -0.000019715 21 1 -0.000001562 -0.000015310 -0.000042988 22 1 0.000021380 -0.000003752 0.000027220 ------------------------------------------------------------------- Cartesian Forces: Max 0.000200038 RMS 0.000058120 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000238172 RMS 0.000040794 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= -7.08D-06 DEPred=-6.47D-06 R= 1.09D+00 TightC=F SS= 1.41D+00 RLast= 6.25D-02 DXNew= 1.4730D+00 1.8749D-01 Trust test= 1.09D+00 RLast= 6.25D-02 DXMaxT set to 8.76D-01 ITU= 1 1 1 1 -1 1 0 1 1 1 0 Eigenvalues --- 0.00095 0.00237 0.00238 0.00250 0.00321 Eigenvalues --- 0.00624 0.01324 0.03242 0.04280 0.04718 Eigenvalues --- 0.05162 0.05271 0.05328 0.05348 0.05436 Eigenvalues --- 0.05460 0.05486 0.05501 0.05559 0.05879 Eigenvalues --- 0.06418 0.13666 0.14168 0.14997 0.15799 Eigenvalues --- 0.15957 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16010 0.16031 0.16078 0.16114 0.16299 Eigenvalues --- 0.16428 0.16895 0.19925 0.22862 0.26409 Eigenvalues --- 0.27269 0.28452 0.28585 0.29736 0.30884 Eigenvalues --- 0.31682 0.33712 0.34413 0.34750 0.34810 Eigenvalues --- 0.34812 0.34813 0.34813 0.34813 0.34816 Eigenvalues --- 0.34840 0.34904 0.35006 0.35320 0.38130 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 7 6 5 4 3 RFO step: Lambda=-7.87732420D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.25236 -1.28248 0.01278 -0.07036 0.03560 RFO-DIIS coefs: 0.04119 -0.00645 0.01685 0.00052 Iteration 1 RMS(Cart)= 0.00813806 RMS(Int)= 0.00008329 Iteration 2 RMS(Cart)= 0.00008800 RMS(Int)= 0.00000917 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000917 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92114 0.00001 0.00108 0.00008 0.00116 2.92230 R2 2.06255 -0.00001 0.00000 -0.00003 -0.00003 2.06252 R3 2.06531 0.00001 0.00010 -0.00010 -0.00000 2.06531 R4 2.06144 0.00000 0.00002 -0.00001 0.00001 2.06145 R5 2.95751 0.00024 -0.00172 0.00128 -0.00044 2.95707 R6 2.94583 0.00002 0.00086 0.00003 0.00089 2.94672 R7 2.10451 -0.00009 -0.00105 -0.00016 -0.00121 2.10330 R8 2.91199 -0.00004 -0.00004 -0.00012 -0.00017 2.91182 R9 2.90922 0.00000 0.00014 -0.00006 0.00008 2.90929 R10 2.91012 0.00000 -0.00042 0.00023 -0.00019 2.90993 R11 2.06612 0.00001 0.00004 -0.00000 0.00003 2.06615 R12 2.06769 -0.00001 0.00010 -0.00007 0.00003 2.06772 R13 2.06236 0.00003 0.00020 -0.00007 0.00013 2.06249 R14 2.06603 0.00000 0.00002 -0.00001 0.00001 2.06603 R15 2.06145 -0.00001 0.00030 -0.00009 0.00021 2.06166 R16 2.06792 0.00001 0.00010 -0.00003 0.00006 2.06799 R17 2.06641 0.00001 0.00005 -0.00003 0.00002 2.06643 R18 2.06504 0.00002 0.00016 -0.00008 0.00007 2.06512 R19 2.06611 -0.00003 -0.00005 -0.00011 -0.00016 2.06596 R20 2.25256 -0.00007 0.00065 -0.00059 0.00005 2.25262 R21 2.25779 -0.00005 0.00067 -0.00063 0.00004 2.25783 A1 1.92623 0.00003 0.00032 -0.00001 0.00031 1.92654 A2 1.94552 0.00006 0.00060 0.00012 0.00072 1.94625 A3 1.96359 -0.00006 -0.00086 -0.00027 -0.00113 1.96246 A4 1.86952 -0.00004 0.00011 0.00004 0.00015 1.86967 A5 1.87883 0.00001 0.00002 0.00003 0.00005 1.87888 A6 1.87617 -0.00001 -0.00018 0.00011 -0.00007 1.87611 A7 2.00662 -0.00001 -0.00056 0.00027 -0.00026 2.00636 A8 1.96247 -0.00008 -0.00358 -0.00076 -0.00431 1.95816 A9 1.84248 0.00001 -0.00142 -0.00005 -0.00146 1.84102 A10 2.04685 0.00008 0.00084 -0.00042 0.00042 2.04727 A11 1.85078 -0.00001 0.00076 0.00019 0.00093 1.85170 A12 1.71172 0.00001 0.00502 0.00105 0.00605 1.71777 A13 1.94065 0.00000 -0.00005 -0.00017 -0.00023 1.94043 A14 1.91435 -0.00002 -0.00123 -0.00005 -0.00129 1.91306 A15 1.92391 0.00002 0.00093 0.00043 0.00137 1.92528 A16 1.87992 0.00001 0.00046 -0.00024 0.00022 1.88014 A17 1.90117 -0.00004 -0.00016 -0.00020 -0.00036 1.90081 A18 1.90295 0.00002 0.00005 0.00022 0.00027 1.90322 A19 1.92447 0.00001 0.00053 -0.00017 0.00037 1.92483 A20 1.94165 0.00003 0.00021 -0.00011 0.00010 1.94175 A21 1.95881 -0.00003 0.00004 -0.00023 -0.00019 1.95862 A22 1.87819 -0.00002 -0.00026 0.00014 -0.00012 1.87808 A23 1.87322 0.00001 -0.00030 0.00025 -0.00004 1.87318 A24 1.88425 -0.00001 -0.00026 0.00014 -0.00013 1.88413 A25 1.92805 0.00005 0.00070 0.00003 0.00073 1.92878 A26 1.95502 -0.00002 -0.00034 -0.00021 -0.00055 1.95447 A27 1.93740 0.00001 0.00026 -0.00017 0.00009 1.93749 A28 1.87932 -0.00002 -0.00017 -0.00002 -0.00019 1.87913 A29 1.87750 -0.00002 -0.00018 0.00016 -0.00003 1.87748 A30 1.88365 0.00000 -0.00029 0.00023 -0.00006 1.88359 A31 1.93258 0.00002 0.00023 -0.00032 -0.00009 1.93249 A32 1.94912 0.00000 0.00001 0.00005 0.00006 1.94919 A33 1.94139 0.00001 0.00051 -0.00012 0.00040 1.94178 A34 1.87398 -0.00002 -0.00031 0.00003 -0.00028 1.87370 A35 1.87758 -0.00001 -0.00036 0.00025 -0.00011 1.87747 A36 1.88618 0.00000 -0.00014 0.00013 -0.00001 1.88617 A37 2.15602 0.00006 0.00213 0.00026 0.00242 2.15844 A38 2.07301 0.00012 -0.00229 0.00075 -0.00149 2.07151 A39 2.05237 -0.00018 0.00026 -0.00102 -0.00072 2.05165 D1 3.12425 -0.00002 -0.00461 0.00126 -0.00335 3.12090 D2 -0.75612 0.00001 -0.00793 0.00004 -0.00789 -0.76402 D3 1.09098 -0.00001 -0.00430 0.00091 -0.00339 1.08759 D4 -1.08368 0.00000 -0.00388 0.00138 -0.00251 -1.08619 D5 1.31913 0.00003 -0.00721 0.00016 -0.00704 1.31208 D6 -3.11696 0.00001 -0.00357 0.00103 -0.00254 -3.11950 D7 1.02539 -0.00001 -0.00428 0.00142 -0.00287 1.02253 D8 -2.85498 0.00001 -0.00760 0.00019 -0.00741 -2.86239 D9 -1.00788 -0.00000 -0.00397 0.00107 -0.00290 -1.01078 D10 -0.82017 -0.00000 -0.00795 -0.00068 -0.00863 -0.82880 D11 -2.89759 -0.00001 -0.00770 -0.00024 -0.00794 -2.90553 D12 1.29012 -0.00004 -0.00756 -0.00075 -0.00832 1.28180 D13 3.09718 0.00005 -0.00252 0.00074 -0.00177 3.09541 D14 1.01976 0.00004 -0.00226 0.00118 -0.00108 1.01868 D15 -1.07572 0.00001 -0.00213 0.00066 -0.00146 -1.07718 D16 1.20837 -0.00000 -0.00950 -0.00047 -0.00996 1.19841 D17 -0.86906 -0.00001 -0.00924 -0.00003 -0.00927 -0.87833 D18 -2.96454 -0.00004 -0.00911 -0.00054 -0.00965 -2.97418 D19 -2.63304 0.00003 0.03146 0.00037 0.03183 -2.60121 D20 0.57457 0.00004 0.02734 0.00051 0.02785 0.60242 D21 -0.24854 0.00001 0.02739 -0.00057 0.02680 -0.22174 D22 2.95907 0.00002 0.02328 -0.00044 0.02282 2.98189 D23 1.71981 0.00004 0.03165 0.00015 0.03182 1.75163 D24 -1.35576 0.00005 0.02753 0.00028 0.02784 -1.32792 D25 -3.03674 -0.00000 0.00153 0.00022 0.00174 -3.03499 D26 -0.95427 0.00000 0.00168 0.00022 0.00190 -0.95237 D27 1.15910 -0.00001 0.00152 0.00016 0.00168 1.16077 D28 -0.93881 -0.00001 0.00028 -0.00010 0.00017 -0.93864 D29 1.14365 -0.00001 0.00043 -0.00010 0.00033 1.14398 D30 -3.02616 -0.00001 0.00027 -0.00016 0.00010 -3.02606 D31 1.12286 -0.00000 0.00050 -0.00008 0.00042 1.12328 D32 -3.07787 0.00000 0.00065 -0.00008 0.00058 -3.07729 D33 -0.96449 -0.00001 0.00049 -0.00014 0.00035 -0.96414 D34 -3.13889 0.00000 0.00149 -0.00019 0.00130 -3.13759 D35 -1.04388 -0.00000 0.00152 -0.00034 0.00119 -1.04269 D36 1.06310 -0.00001 0.00110 -0.00030 0.00080 1.06390 D37 1.02985 -0.00000 0.00200 0.00019 0.00219 1.03204 D38 3.12486 -0.00000 0.00203 0.00005 0.00208 3.12694 D39 -1.05135 -0.00001 0.00161 0.00009 0.00169 -1.04966 D40 -1.03067 0.00003 0.00191 0.00044 0.00235 -1.02832 D41 1.06434 0.00003 0.00194 0.00030 0.00224 1.06658 D42 -3.11187 0.00002 0.00152 0.00033 0.00185 -3.11002 D43 -3.12972 0.00002 -0.00128 0.00029 -0.00099 -3.13071 D44 -1.04231 0.00001 -0.00150 0.00014 -0.00136 -1.04367 D45 1.06661 0.00001 -0.00131 0.00027 -0.00105 1.06557 D46 -0.99599 0.00000 -0.00085 0.00023 -0.00063 -0.99661 D47 1.09142 -0.00001 -0.00107 0.00007 -0.00100 1.09042 D48 -3.08284 0.00000 -0.00089 0.00020 -0.00069 -3.08353 D49 1.05112 0.00001 -0.00037 -0.00005 -0.00041 1.05070 D50 3.13853 -0.00000 -0.00059 -0.00020 -0.00079 3.13774 D51 -1.03573 0.00000 -0.00040 -0.00008 -0.00048 -1.03621 Item Value Threshold Converged? Maximum Force 0.000238 0.000450 YES RMS Force 0.000041 0.000300 YES Maximum Displacement 0.037518 0.001800 NO RMS Displacement 0.008141 0.001200 NO Predicted change in Energy=-3.905236D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.094517 -0.079758 -0.030569 2 6 0 0.042623 0.141665 1.493753 3 6 0 1.503272 0.043211 2.046435 4 6 0 2.218154 -1.211815 1.509657 5 1 0 3.195280 -1.324793 1.987040 6 1 0 1.640756 -2.117326 1.719201 7 1 0 2.386514 -1.161944 0.432453 8 6 0 1.468885 -0.057822 3.582262 9 1 0 2.483319 -0.123327 3.984668 10 1 0 0.987288 0.808634 4.037852 11 1 0 0.927205 -0.952391 3.904581 12 6 0 2.312614 1.289507 1.642821 13 1 0 3.338144 1.222604 2.016408 14 1 0 2.367804 1.400864 0.557098 15 1 0 1.869940 2.200182 2.055038 16 5 0 -0.834318 1.328431 1.997836 17 1 0 -0.541296 2.020179 2.923346 18 1 0 -1.889252 1.525593 1.472694 19 1 0 -0.523235 -0.691708 1.967143 20 1 0 -1.141762 -0.015800 -0.331285 21 1 0 0.449805 0.680411 -0.596535 22 1 0 0.281061 -1.054401 -0.345229 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.546413 0.000000 3 C 2.623356 1.564815 0.000000 4 C 3.000383 2.562245 1.540870 0.000000 5 H 4.055073 3.511848 2.176661 1.093358 0.000000 6 H 3.197586 2.776310 2.189499 1.094188 1.765330 7 H 2.746094 2.884368 2.199421 1.091421 1.759932 8 C 3.936655 2.536905 1.539530 2.487729 2.670278 9 H 4.771715 3.497410 2.178296 2.716762 2.437401 10 H 4.302510 2.794581 2.194961 3.462516 3.692231 11 H 4.158222 2.791333 2.185357 2.733041 2.993295 12 C 3.235646 2.548063 1.539868 2.506645 2.780675 13 H 4.203501 3.507429 2.181428 2.727191 2.551569 14 H 2.932681 2.805240 2.192889 2.784934 3.187264 15 H 3.661554 2.809203 2.187931 3.472811 3.766510 16 B 2.577737 1.559339 2.668048 4.001095 4.824663 17 H 3.651707 2.431772 2.976177 4.478713 5.101716 18 H 2.838666 2.376519 3.746445 4.936148 5.851642 19 H 2.132871 1.113016 2.157110 2.827547 3.772074 20 H 1.091441 2.181359 3.557139 4.013547 5.089010 21 H 1.092914 2.196667 2.915665 3.338207 4.270051 22 H 1.090870 2.206644 2.901483 2.686580 3.742360 6 7 8 9 10 6 H 0.000000 7 H 1.767663 0.000000 8 C 2.782461 3.461564 0.000000 9 H 3.133414 3.702205 1.093297 0.000000 10 H 3.790040 4.340497 1.090983 1.763374 0.000000 11 H 2.577230 3.772157 1.094331 1.765009 1.767082 12 C 3.473290 2.734971 2.507709 2.740344 2.779191 13 H 3.758270 3.016717 2.754182 2.533042 3.127960 14 H 3.775811 2.565906 3.476699 3.752963 3.791070 15 H 4.336610 3.768756 2.755329 3.081947 2.578184 16 B 4.251691 4.361898 3.120392 4.130596 2.783901 17 H 4.830142 4.990243 2.965314 3.856076 2.246450 18 H 5.078640 5.156272 4.270195 5.305500 3.920274 19 H 2.603214 3.323107 2.641773 3.665083 2.969940 20 H 4.045160 3.787569 4.704582 5.637395 4.929696 21 H 3.822085 2.864251 4.364155 5.076277 4.667212 22 H 2.690809 2.247063 4.222473 4.946195 4.814671 11 12 13 14 15 11 H 0.000000 12 C 3.472899 0.000000 13 H 3.756119 1.093505 0.000000 14 H 4.338062 1.092813 1.761511 0.000000 15 H 3.774689 1.093257 1.764305 1.769351 0.000000 16 B 3.455545 3.167134 4.173846 3.512059 2.841872 17 H 3.457671 3.212231 4.063092 3.800729 2.569128 18 H 4.470672 4.211931 5.264323 4.356191 3.863382 19 H 2.434214 3.474542 4.310136 3.837342 3.754736 20 H 4.806286 4.187319 5.207194 3.887572 4.435704 21 H 4.811860 2.975865 3.932422 2.351306 3.370063 22 H 4.299860 3.684217 4.484176 3.346194 4.344897 16 17 18 19 20 16 B 0.000000 17 H 1.192035 0.000000 18 H 1.194794 2.041076 0.000000 19 H 2.044181 2.875584 2.650831 0.000000 20 H 2.706710 3.885665 2.487764 2.474308 0.000000 21 H 2.966422 3.894460 3.235309 3.066262 1.757315 22 H 3.523054 4.562115 3.830335 2.474975 1.761622 21 22 21 H 0.000000 22 H 1.761023 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 1.796975 -1.081875 0.000959 2 6 0 0.913957 0.132493 -0.369153 3 6 0 -0.600003 -0.015818 -0.002311 4 6 0 -1.152787 -1.379248 -0.460315 5 1 0 -2.232655 -1.425220 -0.295380 6 1 0 -0.973777 -1.541615 -1.527480 7 1 0 -0.704811 -2.210953 0.086297 8 6 0 -1.413494 1.081978 -0.711699 9 1 0 -2.474301 0.994440 -0.462052 10 1 0 -1.087123 2.082455 -0.423997 11 1 0 -1.321894 0.997529 -1.798915 12 6 0 -0.796787 0.116816 1.519162 13 1 0 -1.851569 0.003192 1.784264 14 1 0 -0.238988 -0.647076 2.066492 15 1 0 -0.470237 1.096844 1.877101 16 5 0 1.603428 1.488441 -0.026265 17 1 0 1.007632 2.471932 0.287933 18 1 0 2.789669 1.573786 -0.140636 19 1 0 0.956955 0.203849 -1.479047 20 1 0 2.830012 -0.908183 -0.305487 21 1 0 1.806384 -1.256579 1.079778 22 1 0 1.460402 -2.002679 -0.477410 --------------------------------------------------------------------- Rotational constants (GHZ): 3.0271442 2.1913578 1.8067785 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 320.1577692732 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-1704971/262225/Gau-13071.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999999 -0.001296 -0.000129 0.000797 Ang= -0.18 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) = -262.585697710 A.U. after 8 cycles NFock= 8 Conv=0.71D-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 -0.000013138 0.000048179 0.000009188 2 6 -0.000174631 -0.000020443 0.000004512 3 6 0.000166660 -0.000009635 0.000101015 4 6 -0.000004536 -0.000010877 -0.000013048 5 1 0.000002745 0.000002144 -0.000000228 6 1 0.000013387 -0.000000588 -0.000000001 7 1 -0.000011496 0.000000637 0.000000749 8 6 -0.000022769 0.000002287 -0.000024334 9 1 0.000000389 0.000010824 0.000011505 10 1 0.000000341 0.000002422 -0.000003214 11 1 0.000008793 0.000000230 -0.000010247 12 6 -0.000004234 0.000034305 -0.000002535 13 1 -0.000000873 -0.000010025 -0.000004518 14 1 0.000001556 -0.000008690 0.000011923 15 1 0.000003943 -0.000011735 -0.000002858 16 5 0.000037173 -0.000098434 -0.000083985 17 1 -0.000051097 0.000014110 -0.000050238 18 1 0.000017610 0.000058165 0.000092906 19 1 0.000030847 0.000010287 -0.000025861 20 1 0.000004178 -0.000001620 -0.000014756 21 1 -0.000009137 -0.000014705 -0.000006896 22 1 0.000004288 0.000003162 0.000010922 ------------------------------------------------------------------- Cartesian Forces: Max 0.000174631 RMS 0.000041511 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000165223 RMS 0.000024928 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 5 6 7 8 9 10 11 12 DE= -4.77D-06 DEPred=-3.91D-06 R= 1.22D+00 TightC=F SS= 1.41D+00 RLast= 7.52D-02 DXNew= 1.4730D+00 2.2551D-01 Trust test= 1.22D+00 RLast= 7.52D-02 DXMaxT set to 8.76D-01 ITU= 1 1 1 1 1 -1 1 0 1 1 1 0 Eigenvalues --- 0.00077 0.00236 0.00237 0.00250 0.00318 Eigenvalues --- 0.00630 0.01289 0.03379 0.04305 0.04721 Eigenvalues --- 0.05147 0.05272 0.05329 0.05348 0.05417 Eigenvalues --- 0.05459 0.05477 0.05498 0.05544 0.05814 Eigenvalues --- 0.06474 0.13211 0.14130 0.14864 0.15811 Eigenvalues --- 0.15951 0.16000 0.16000 0.16001 0.16003 Eigenvalues --- 0.16013 0.16030 0.16052 0.16122 0.16228 Eigenvalues --- 0.16396 0.16914 0.19989 0.22952 0.26383 Eigenvalues --- 0.27207 0.28498 0.28588 0.29750 0.30914 Eigenvalues --- 0.31699 0.33654 0.33798 0.34762 0.34808 Eigenvalues --- 0.34812 0.34813 0.34813 0.34814 0.34820 Eigenvalues --- 0.34838 0.34847 0.34940 0.35293 0.37490 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 9 8 7 6 5 4 3 RFO step: Lambda=-1.48368008D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.34096 -0.08282 -0.51288 0.16239 0.07529 RFO-DIIS coefs: 0.00429 -0.01707 0.01248 0.00762 0.00974 Iteration 1 RMS(Cart)= 0.00249962 RMS(Int)= 0.00000904 Iteration 2 RMS(Cart)= 0.00000695 RMS(Int)= 0.00000620 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000620 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92230 -0.00000 0.00066 -0.00035 0.00031 2.92261 R2 2.06252 -0.00000 -0.00006 0.00009 0.00002 2.06255 R3 2.06531 -0.00001 -0.00003 -0.00001 -0.00005 2.06526 R4 2.06145 -0.00001 0.00003 -0.00004 -0.00000 2.06144 R5 2.95707 0.00017 0.00038 0.00020 0.00057 2.95764 R6 2.94672 -0.00003 0.00068 -0.00048 0.00020 2.94692 R7 2.10330 -0.00003 -0.00062 0.00002 -0.00061 2.10269 R8 2.91182 0.00001 0.00008 -0.00009 -0.00001 2.91181 R9 2.90929 -0.00003 0.00006 -0.00019 -0.00012 2.90917 R10 2.90993 0.00000 -0.00004 -0.00002 -0.00006 2.90987 R11 2.06615 0.00000 0.00002 -0.00001 0.00001 2.06616 R12 2.06772 -0.00001 -0.00003 0.00003 -0.00000 2.06772 R13 2.06249 -0.00000 0.00003 -0.00002 0.00001 2.06250 R14 2.06603 0.00000 -0.00002 0.00004 0.00002 2.06605 R15 2.06166 0.00000 0.00002 0.00005 0.00007 2.06173 R16 2.06799 -0.00001 0.00001 -0.00003 -0.00002 2.06797 R17 2.06643 -0.00000 -0.00003 0.00004 0.00001 2.06643 R18 2.06512 -0.00001 -0.00001 -0.00003 -0.00003 2.06509 R19 2.06596 -0.00001 -0.00003 -0.00002 -0.00006 2.06590 R20 2.25262 -0.00004 -0.00014 0.00009 -0.00005 2.25257 R21 2.25783 -0.00005 -0.00014 0.00004 -0.00010 2.25774 A1 1.92654 0.00002 -0.00009 0.00028 0.00019 1.92673 A2 1.94625 0.00002 0.00044 -0.00015 0.00029 1.94654 A3 1.96246 -0.00002 -0.00025 -0.00015 -0.00040 1.96206 A4 1.86967 -0.00002 -0.00002 0.00001 -0.00001 1.86966 A5 1.87888 -0.00000 -0.00006 0.00002 -0.00004 1.87884 A6 1.87611 -0.00000 -0.00003 -0.00000 -0.00003 1.87608 A7 2.00636 0.00003 -0.00000 -0.00001 0.00003 2.00638 A8 1.95816 -0.00002 -0.00167 0.00008 -0.00156 1.95660 A9 1.84102 -0.00000 -0.00024 -0.00007 -0.00030 1.84072 A10 2.04727 -0.00001 -0.00042 -0.00010 -0.00050 2.04678 A11 1.85170 -0.00001 -0.00002 -0.00001 -0.00005 1.85165 A12 1.71777 0.00002 0.00295 0.00012 0.00307 1.72084 A13 1.94043 -0.00000 -0.00002 -0.00020 -0.00022 1.94021 A14 1.91306 -0.00002 -0.00046 -0.00017 -0.00063 1.91243 A15 1.92528 0.00001 0.00043 0.00005 0.00048 1.92576 A16 1.88014 0.00002 0.00010 0.00015 0.00025 1.88039 A17 1.90081 -0.00001 -0.00014 0.00015 0.00002 1.90083 A18 1.90322 0.00000 0.00008 0.00002 0.00011 1.90332 A19 1.92483 -0.00000 0.00016 -0.00011 0.00004 1.92487 A20 1.94175 0.00001 -0.00005 0.00017 0.00012 1.94187 A21 1.95862 -0.00001 -0.00008 0.00001 -0.00007 1.95855 A22 1.87808 -0.00001 -0.00000 -0.00005 -0.00006 1.87802 A23 1.87318 0.00001 0.00002 -0.00001 0.00001 1.87319 A24 1.88413 -0.00000 -0.00004 -0.00000 -0.00005 1.88408 A25 1.92878 0.00002 0.00011 0.00015 0.00026 1.92904 A26 1.95447 -0.00001 -0.00013 -0.00001 -0.00014 1.95433 A27 1.93749 -0.00001 0.00000 -0.00007 -0.00007 1.93742 A28 1.87913 -0.00001 -0.00004 -0.00007 -0.00011 1.87902 A29 1.87748 -0.00000 0.00005 -0.00003 0.00002 1.87750 A30 1.88359 0.00001 0.00001 0.00003 0.00004 1.88363 A31 1.93249 -0.00001 -0.00025 0.00010 -0.00015 1.93234 A32 1.94919 -0.00001 0.00016 -0.00021 -0.00005 1.94914 A33 1.94178 0.00000 0.00010 0.00013 0.00023 1.94201 A34 1.87370 0.00000 -0.00006 -0.00003 -0.00009 1.87361 A35 1.87747 0.00001 -0.00000 0.00001 0.00001 1.87748 A36 1.88617 0.00001 0.00005 -0.00000 0.00005 1.88622 A37 2.15844 0.00001 0.00062 0.00006 0.00067 2.15911 A38 2.07151 0.00011 -0.00004 0.00047 0.00042 2.07193 A39 2.05165 -0.00012 -0.00046 -0.00053 -0.00099 2.05066 D1 3.12090 0.00000 -0.00150 0.00011 -0.00140 3.11950 D2 -0.76402 -0.00001 -0.00394 0.00004 -0.00390 -0.76792 D3 1.08759 0.00000 -0.00132 0.00017 -0.00115 1.08644 D4 -1.08619 0.00001 -0.00131 0.00021 -0.00110 -1.08729 D5 1.31208 -0.00000 -0.00374 0.00014 -0.00360 1.30848 D6 -3.11950 0.00001 -0.00112 0.00027 -0.00085 -3.12035 D7 1.02253 0.00000 -0.00120 -0.00001 -0.00121 1.02131 D8 -2.86239 -0.00001 -0.00364 -0.00008 -0.00371 -2.86610 D9 -1.01078 0.00000 -0.00102 0.00006 -0.00096 -1.01174 D10 -0.82880 -0.00000 -0.00308 -0.00002 -0.00311 -0.83191 D11 -2.90553 -0.00001 -0.00290 0.00003 -0.00288 -2.90841 D12 1.28180 -0.00001 -0.00298 0.00007 -0.00291 1.27889 D13 3.09541 0.00001 0.00000 -0.00003 -0.00002 3.09539 D14 1.01868 0.00000 0.00019 0.00002 0.00021 1.01889 D15 -1.07718 0.00000 0.00011 0.00006 0.00018 -1.07700 D16 1.19841 0.00000 -0.00339 -0.00012 -0.00350 1.19491 D17 -0.87833 -0.00001 -0.00320 -0.00007 -0.00327 -0.88159 D18 -2.97418 -0.00000 -0.00328 -0.00002 -0.00330 -2.97748 D19 -2.60121 0.00001 0.00968 0.00001 0.00970 -2.59151 D20 0.60242 0.00001 0.00766 0.00002 0.00769 0.61010 D21 -0.22174 0.00002 0.00739 -0.00002 0.00735 -0.21439 D22 2.98189 0.00001 0.00536 -0.00000 0.00534 2.98723 D23 1.75163 0.00001 0.00900 0.00000 0.00902 1.76065 D24 -1.32792 0.00001 0.00698 0.00002 0.00700 -1.32092 D25 -3.03499 0.00000 -0.00052 0.00000 -0.00052 -3.03551 D26 -0.95237 0.00000 -0.00046 -0.00003 -0.00049 -0.95286 D27 1.16077 0.00000 -0.00060 0.00009 -0.00051 1.16026 D28 -0.93864 -0.00001 -0.00103 -0.00023 -0.00126 -0.93990 D29 1.14398 -0.00001 -0.00097 -0.00026 -0.00123 1.14275 D30 -3.02606 -0.00001 -0.00112 -0.00014 -0.00126 -3.02731 D31 1.12328 -0.00000 -0.00095 -0.00004 -0.00099 1.12229 D32 -3.07729 -0.00000 -0.00089 -0.00007 -0.00096 -3.07825 D33 -0.96414 -0.00001 -0.00104 0.00005 -0.00099 -0.96513 D34 -3.13759 0.00000 0.00090 -0.00010 0.00080 -3.13679 D35 -1.04269 0.00000 0.00084 -0.00009 0.00075 -1.04194 D36 1.06390 -0.00000 0.00076 -0.00011 0.00065 1.06455 D37 1.03204 0.00001 0.00113 0.00015 0.00129 1.03333 D38 3.12694 0.00000 0.00107 0.00016 0.00123 3.12817 D39 -1.04966 0.00000 0.00100 0.00014 0.00114 -1.04852 D40 -1.02832 0.00001 0.00120 -0.00013 0.00107 -1.02725 D41 1.06658 0.00001 0.00114 -0.00012 0.00102 1.06759 D42 -3.11002 0.00000 0.00106 -0.00014 0.00092 -3.10910 D43 -3.13071 0.00000 -0.00053 -0.00004 -0.00057 -3.13127 D44 -1.04367 -0.00001 -0.00067 -0.00015 -0.00082 -1.04449 D45 1.06557 -0.00000 -0.00043 -0.00020 -0.00063 1.06494 D46 -0.99661 -0.00000 -0.00036 -0.00015 -0.00052 -0.99713 D47 1.09042 -0.00001 -0.00051 -0.00026 -0.00077 1.08965 D48 -3.08353 -0.00000 -0.00026 -0.00032 -0.00058 -3.08411 D49 1.05070 0.00001 -0.00028 0.00012 -0.00016 1.05055 D50 3.13774 0.00001 -0.00042 0.00002 -0.00041 3.13733 D51 -1.03621 0.00001 -0.00018 -0.00004 -0.00022 -1.03643 Item Value Threshold Converged? Maximum Force 0.000165 0.000450 YES RMS Force 0.000025 0.000300 YES Maximum Displacement 0.009238 0.001800 NO RMS Displacement 0.002500 0.001200 NO Predicted change in Energy=-5.994222D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.094658 -0.077793 -0.030838 2 6 0 0.042301 0.140453 1.494124 3 6 0 1.503384 0.042711 2.046639 4 6 0 2.218165 -1.212591 1.510384 5 1 0 3.195698 -1.324957 1.987090 6 1 0 1.641230 -2.118134 1.721062 7 1 0 2.385656 -1.163530 0.433001 8 6 0 1.468401 -0.057569 3.582436 9 1 0 2.482624 -0.121786 3.985611 10 1 0 0.985666 0.808716 4.037236 11 1 0 0.927401 -0.952490 3.904894 12 6 0 2.312828 1.288760 1.642582 13 1 0 3.338160 1.222017 2.016750 14 1 0 2.368690 1.399217 0.556819 15 1 0 1.870073 2.199801 2.053823 16 5 0 -0.834289 1.327666 1.998092 17 1 0 -0.537871 2.024766 2.918457 18 1 0 -1.891963 1.521689 1.477428 19 1 0 -0.522106 -0.694752 1.965261 20 1 0 -1.142111 -0.016007 -0.331331 21 1 0 0.447593 0.684848 -0.595418 22 1 0 0.283412 -1.050841 -0.347435 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.546576 0.000000 3 C 2.623770 1.565117 0.000000 4 C 3.002046 2.562300 1.540864 0.000000 5 H 4.056339 3.512030 2.176691 1.093363 0.000000 6 H 3.200852 2.776561 2.189578 1.094188 1.765296 7 H 2.746985 2.884037 2.199374 1.091428 1.759948 8 C 3.936917 2.536538 1.539466 2.487895 2.671134 9 H 4.772439 3.497349 2.178436 2.717819 2.439300 10 H 4.301421 2.793551 2.194828 3.462616 3.693223 11 H 4.159289 2.791010 2.185244 2.732655 2.993639 12 C 3.234778 2.548714 1.539837 2.506630 2.780226 13 H 4.203137 3.507935 2.181298 2.727291 2.551127 14 H 2.931720 2.806264 2.192813 2.784509 3.186023 15 H 3.659702 2.809792 2.188047 3.472883 3.766384 16 B 2.576611 1.559445 2.667993 4.001030 4.824658 17 H 3.649046 2.432275 2.975792 4.478715 5.101727 18 H 2.839633 2.376861 3.746968 4.936652 5.852131 19 H 2.132548 1.112696 2.157101 2.825625 3.770902 20 H 1.091454 2.181651 3.557645 4.014372 5.089696 21 H 1.092890 2.197001 2.916762 3.342096 4.273258 22 H 1.090867 2.206503 2.900996 2.687178 3.742533 6 7 8 9 10 6 H 0.000000 7 H 1.767637 0.000000 8 C 2.782178 3.461712 0.000000 9 H 3.133932 3.703468 1.093308 0.000000 10 H 3.789574 4.340534 1.091020 1.763344 0.000000 11 H 2.576315 3.771616 1.094323 1.765022 1.767131 12 C 3.473345 2.735346 2.507726 2.740119 2.779598 13 H 3.758140 3.017675 2.754036 2.532620 3.128483 14 H 3.775768 2.565793 3.476652 3.752739 3.791404 15 H 4.336780 3.768937 2.755670 3.081685 2.578995 16 B 4.251880 4.361607 3.119520 4.129535 2.782024 17 H 4.831755 4.988961 2.966836 3.856150 2.247579 18 H 5.078497 5.157447 4.268157 5.303679 3.916848 19 H 2.601091 3.320038 2.642608 3.665857 2.971005 20 H 4.047004 3.787631 4.704687 5.637897 4.928690 21 H 3.827213 2.868838 4.364367 5.077188 4.665441 22 H 2.694711 2.245264 4.223113 4.947218 4.814193 11 12 13 14 15 11 H 0.000000 12 C 3.472846 0.000000 13 H 3.755706 1.093510 0.000000 14 H 4.337908 1.092796 1.761440 0.000000 15 H 3.775186 1.093228 1.764288 1.769343 0.000000 16 B 3.455222 3.167372 4.173829 3.513042 2.842060 17 H 3.461810 3.208745 4.059692 3.796939 2.564455 18 H 4.467994 4.214475 5.266390 4.360698 3.865875 19 H 2.435093 3.474952 4.310257 3.837332 3.756168 20 H 4.806816 4.187523 5.207593 3.888109 4.435315 21 H 4.812889 2.975307 3.932855 2.351294 3.367048 22 H 4.301941 3.681362 4.481824 3.341982 4.341683 16 17 18 19 20 16 B 0.000000 17 H 1.192009 0.000000 18 H 1.194743 2.040397 0.000000 19 H 2.046634 2.881771 2.650868 0.000000 20 H 2.706737 3.884712 2.489658 2.473750 0.000000 21 H 2.963567 3.887652 3.235818 3.066054 1.757299 22 H 3.522506 4.560692 3.831487 2.474717 1.761606 21 22 21 H 0.000000 22 H 1.760984 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 1.797252 -1.081619 0.001685 2 6 0 0.913762 0.132000 -0.370436 3 6 0 -0.600271 -0.015769 -0.002387 4 6 0 -1.153973 -1.378491 -0.461370 5 1 0 -2.233658 -1.424418 -0.295195 6 1 0 -0.976335 -1.539738 -1.528933 7 1 0 -0.705514 -2.210935 0.083733 8 6 0 -1.412885 1.083306 -0.710658 9 1 0 -2.473629 0.997440 -0.460118 10 1 0 -1.084717 2.083219 -0.422903 11 1 0 -1.322343 0.999021 -1.797967 12 6 0 -0.796448 0.115691 1.519234 13 1 0 -1.851312 0.002941 1.784399 14 1 0 -0.239496 -0.649461 2.065632 15 1 0 -0.468748 1.094926 1.878200 16 5 0 1.603727 1.487560 -0.026527 17 1 0 1.009455 2.469181 0.296186 18 1 0 2.789188 1.574986 -0.146741 19 1 0 0.956104 0.200658 -1.480204 20 1 0 2.829879 -0.909182 -0.306893 21 1 0 1.808370 -1.253697 1.080886 22 1 0 1.459492 -2.003449 -0.473856 --------------------------------------------------------------------- Rotational constants (GHZ): 3.0275776 2.1909013 1.8068388 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 320.1514674601 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-1704971/262225/Gau-13071.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000237 -0.000100 0.000180 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) = -262.585698478 A.U. after 8 cycles NFock= 8 Conv=0.31D-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 0.000003715 0.000010190 -0.000001372 2 6 -0.000027213 0.000028620 -0.000004677 3 6 0.000036473 -0.000015154 0.000028010 4 6 0.000007171 0.000002215 -0.000007882 5 1 0.000004481 -0.000000534 0.000000799 6 1 -0.000001328 0.000006749 0.000002572 7 1 0.000000614 0.000003667 0.000006362 8 6 -0.000010316 -0.000001264 -0.000002544 9 1 0.000002541 0.000002063 0.000001267 10 1 0.000004785 -0.000003144 -0.000004429 11 1 0.000003577 -0.000000423 -0.000001484 12 6 -0.000002496 0.000013683 -0.000011233 13 1 -0.000004347 -0.000006683 -0.000000106 14 1 -0.000000194 -0.000001239 0.000000888 15 1 -0.000004193 -0.000010630 0.000000512 16 5 0.000006308 -0.000039606 -0.000033523 17 1 -0.000014845 0.000005682 -0.000017466 18 1 0.000000591 0.000008505 0.000037741 19 1 -0.000010064 0.000001247 0.000007950 20 1 0.000005364 -0.000001900 0.000002054 21 1 0.000000293 -0.000003216 -0.000003526 22 1 -0.000000918 0.000001173 0.000000086 ------------------------------------------------------------------- Cartesian Forces: Max 0.000039606 RMS 0.000012321 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000038424 RMS 0.000007863 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= -7.68D-07 DEPred=-5.99D-07 R= 1.28D+00 Trust test= 1.28D+00 RLast= 2.26D-02 DXMaxT set to 8.76D-01 ITU= 0 1 1 1 1 1 -1 1 0 1 1 1 0 Eigenvalues --- 0.00070 0.00236 0.00237 0.00248 0.00322 Eigenvalues --- 0.00623 0.01290 0.03399 0.04304 0.04716 Eigenvalues --- 0.05102 0.05267 0.05333 0.05344 0.05377 Eigenvalues --- 0.05460 0.05474 0.05499 0.05520 0.05761 Eigenvalues --- 0.06409 0.12036 0.14147 0.14512 0.15685 Eigenvalues --- 0.15837 0.15964 0.16000 0.16000 0.16005 Eigenvalues --- 0.16010 0.16032 0.16034 0.16101 0.16126 Eigenvalues --- 0.16344 0.16797 0.19944 0.22898 0.26412 Eigenvalues --- 0.27262 0.28504 0.28592 0.29669 0.30095 Eigenvalues --- 0.31685 0.32327 0.33874 0.34737 0.34797 Eigenvalues --- 0.34811 0.34812 0.34813 0.34813 0.34818 Eigenvalues --- 0.34834 0.34850 0.34966 0.35295 0.36201 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 11 10 9 8 7 6 5 4 RFO step: Lambda=-4.01136446D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.10872 0.03111 -0.08816 -0.10156 0.08677 RFO-DIIS coefs: -0.03004 -0.00530 -0.00463 0.00110 0.00199 Iteration 1 RMS(Cart)= 0.00189890 RMS(Int)= 0.00000522 Iteration 2 RMS(Cart)= 0.00000542 RMS(Int)= 0.00000121 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000121 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92261 0.00000 0.00018 0.00003 0.00021 2.92281 R2 2.06255 -0.00001 -0.00001 0.00001 -0.00001 2.06254 R3 2.06526 0.00000 0.00003 -0.00004 -0.00002 2.06525 R4 2.06144 -0.00000 -0.00001 -0.00000 -0.00001 2.06143 R5 2.95764 0.00004 -0.00018 0.00016 -0.00002 2.95762 R6 2.94692 -0.00002 0.00006 -0.00003 0.00002 2.94695 R7 2.10269 0.00001 -0.00017 0.00002 -0.00015 2.10254 R8 2.91181 -0.00000 -0.00007 0.00005 -0.00002 2.91179 R9 2.90917 -0.00001 -0.00005 0.00003 -0.00002 2.90915 R10 2.90987 -0.00001 -0.00011 0.00006 -0.00004 2.90983 R11 2.06616 0.00000 0.00002 -0.00001 0.00001 2.06617 R12 2.06772 -0.00000 0.00001 -0.00001 0.00000 2.06772 R13 2.06250 -0.00001 0.00001 -0.00001 -0.00000 2.06250 R14 2.06605 0.00000 0.00001 -0.00000 0.00001 2.06606 R15 2.06173 -0.00001 0.00004 -0.00001 0.00003 2.06176 R16 2.06797 -0.00000 0.00001 -0.00001 0.00000 2.06797 R17 2.06643 -0.00000 0.00001 -0.00002 -0.00001 2.06643 R18 2.06509 -0.00000 0.00003 -0.00003 -0.00001 2.06508 R19 2.06590 -0.00001 -0.00004 -0.00002 -0.00005 2.06585 R20 2.25257 -0.00001 0.00006 -0.00007 -0.00001 2.25256 R21 2.25774 -0.00002 0.00006 -0.00010 -0.00005 2.25769 A1 1.92673 -0.00000 -0.00001 0.00010 0.00008 1.92681 A2 1.94654 0.00001 0.00018 -0.00009 0.00010 1.94663 A3 1.96206 -0.00000 -0.00022 0.00002 -0.00020 1.96186 A4 1.86966 -0.00000 0.00006 -0.00001 0.00005 1.86971 A5 1.87884 -0.00000 0.00001 -0.00002 -0.00001 1.87883 A6 1.87608 -0.00000 -0.00001 -0.00001 -0.00002 1.87606 A7 2.00638 -0.00001 -0.00009 0.00006 -0.00002 2.00636 A8 1.95660 -0.00000 -0.00080 0.00007 -0.00073 1.95587 A9 1.84072 0.00001 -0.00022 -0.00001 -0.00023 1.84049 A10 2.04678 0.00001 0.00021 -0.00007 0.00013 2.04691 A11 1.85165 -0.00000 0.00020 -0.00005 0.00015 1.85180 A12 1.72084 -0.00001 0.00092 -0.00002 0.00090 1.72174 A13 1.94021 0.00001 0.00007 -0.00010 -0.00003 1.94018 A14 1.91243 -0.00000 -0.00028 -0.00004 -0.00032 1.91211 A15 1.92576 -0.00000 0.00021 0.00000 0.00021 1.92597 A16 1.88039 -0.00000 0.00003 0.00006 0.00008 1.88047 A17 1.90083 -0.00000 -0.00008 0.00007 -0.00001 1.90082 A18 1.90332 0.00001 0.00005 0.00001 0.00006 1.90339 A19 1.92487 0.00000 0.00009 -0.00002 0.00006 1.92494 A20 1.94187 -0.00001 -0.00002 -0.00003 -0.00005 1.94182 A21 1.95855 -0.00000 -0.00003 0.00001 -0.00002 1.95853 A22 1.87802 0.00000 -0.00001 0.00001 -0.00000 1.87802 A23 1.87319 -0.00000 -0.00002 0.00001 -0.00001 1.87318 A24 1.88408 0.00001 -0.00000 0.00002 0.00002 1.88410 A25 1.92904 0.00000 0.00013 -0.00001 0.00012 1.92916 A26 1.95433 -0.00000 -0.00012 0.00001 -0.00011 1.95422 A27 1.93742 -0.00000 0.00001 -0.00001 -0.00000 1.93742 A28 1.87902 -0.00000 -0.00003 -0.00001 -0.00004 1.87898 A29 1.87750 -0.00000 -0.00000 0.00001 0.00001 1.87750 A30 1.88363 0.00000 0.00001 0.00002 0.00003 1.88367 A31 1.93234 -0.00001 -0.00004 -0.00007 -0.00011 1.93222 A32 1.94914 0.00000 0.00001 0.00000 0.00001 1.94915 A33 1.94201 -0.00001 0.00003 -0.00001 0.00002 1.94204 A34 1.87361 0.00000 -0.00003 0.00001 -0.00002 1.87359 A35 1.87748 0.00001 0.00001 0.00004 0.00006 1.87753 A36 1.88622 0.00001 0.00001 0.00003 0.00005 1.88627 A37 2.15911 0.00000 0.00049 0.00000 0.00049 2.15960 A38 2.07193 0.00003 -0.00029 0.00017 -0.00013 2.07181 A39 2.05066 -0.00004 -0.00015 -0.00017 -0.00033 2.05033 D1 3.11950 -0.00000 -0.00060 -0.00002 -0.00062 3.11888 D2 -0.76792 0.00000 -0.00127 0.00001 -0.00126 -0.76918 D3 1.08644 -0.00000 -0.00065 0.00001 -0.00064 1.08580 D4 -1.08729 -0.00000 -0.00042 -0.00002 -0.00044 -1.08773 D5 1.30848 0.00001 -0.00109 0.00001 -0.00108 1.30740 D6 -3.12035 -0.00000 -0.00047 0.00001 -0.00046 -3.12081 D7 1.02131 -0.00000 -0.00046 -0.00008 -0.00054 1.02078 D8 -2.86610 0.00001 -0.00113 -0.00005 -0.00118 -2.86728 D9 -1.01174 -0.00000 -0.00051 -0.00005 -0.00056 -1.01230 D10 -0.83191 -0.00000 -0.00161 0.00001 -0.00160 -0.83351 D11 -2.90841 0.00000 -0.00151 0.00003 -0.00148 -2.90989 D12 1.27889 -0.00000 -0.00152 0.00004 -0.00149 1.27740 D13 3.09539 0.00000 -0.00045 -0.00009 -0.00054 3.09485 D14 1.01889 0.00000 -0.00035 -0.00007 -0.00042 1.01847 D15 -1.07700 -0.00000 -0.00037 -0.00006 -0.00043 -1.07743 D16 1.19491 0.00000 -0.00180 -0.00000 -0.00180 1.19310 D17 -0.88159 0.00000 -0.00170 0.00002 -0.00168 -0.88328 D18 -2.97748 0.00000 -0.00171 0.00002 -0.00169 -2.97917 D19 -2.59151 0.00001 0.00752 -0.00003 0.00749 -2.58402 D20 0.61010 0.00001 0.00683 -0.00003 0.00680 0.61690 D21 -0.21439 0.00001 0.00669 0.00007 0.00675 -0.20764 D22 2.98723 0.00001 0.00599 0.00007 0.00606 2.99329 D23 1.76065 0.00000 0.00757 -0.00003 0.00754 1.76819 D24 -1.32092 0.00001 0.00687 -0.00003 0.00685 -1.31407 D25 -3.03551 -0.00000 0.00047 0.00006 0.00053 -3.03498 D26 -0.95286 -0.00000 0.00049 0.00004 0.00053 -0.95233 D27 1.16026 -0.00000 0.00045 0.00005 0.00050 1.16077 D28 -0.93990 -0.00000 0.00019 -0.00002 0.00017 -0.93973 D29 1.14275 -0.00000 0.00021 -0.00004 0.00017 1.14292 D30 -3.02731 -0.00000 0.00017 -0.00002 0.00015 -3.02717 D31 1.12229 0.00000 0.00021 0.00007 0.00029 1.12258 D32 -3.07825 0.00000 0.00024 0.00005 0.00029 -3.07795 D33 -0.96513 0.00000 0.00020 0.00007 0.00027 -0.96486 D34 -3.13679 0.00000 0.00026 -0.00004 0.00023 -3.13656 D35 -1.04194 0.00000 0.00024 -0.00006 0.00018 -1.04176 D36 1.06455 0.00000 0.00018 -0.00003 0.00015 1.06469 D37 1.03333 -0.00000 0.00032 0.00008 0.00040 1.03373 D38 3.12817 -0.00000 0.00030 0.00006 0.00035 3.12853 D39 -1.04852 -0.00000 0.00024 0.00008 0.00032 -1.04820 D40 -1.02725 0.00000 0.00038 -0.00005 0.00033 -1.02693 D41 1.06759 -0.00000 0.00035 -0.00007 0.00028 1.06787 D42 -3.10910 0.00000 0.00029 -0.00005 0.00024 -3.10886 D43 -3.13127 -0.00000 -0.00044 0.00002 -0.00042 -3.13170 D44 -1.04449 -0.00000 -0.00050 -0.00002 -0.00052 -1.04500 D45 1.06494 -0.00000 -0.00045 0.00002 -0.00043 1.06451 D46 -0.99713 0.00000 -0.00027 -0.00006 -0.00033 -0.99747 D47 1.08965 0.00000 -0.00033 -0.00009 -0.00042 1.08923 D48 -3.08411 0.00000 -0.00028 -0.00006 -0.00034 -3.08445 D49 1.05055 -0.00000 -0.00026 0.00006 -0.00020 1.05035 D50 3.13733 -0.00000 -0.00032 0.00003 -0.00029 3.13704 D51 -1.03643 0.00000 -0.00027 0.00006 -0.00021 -1.03663 Item Value Threshold Converged? Maximum Force 0.000038 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.009029 0.001800 NO RMS Displacement 0.001899 0.001200 NO Predicted change in Energy=-1.924891D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.094491 -0.076500 -0.031039 2 6 0 0.042341 0.140109 1.494279 3 6 0 1.503470 0.042502 2.046668 4 6 0 2.218096 -1.213027 1.510769 5 1 0 3.195471 -1.325646 1.987749 6 1 0 1.640830 -2.118374 1.721385 7 1 0 2.385898 -1.164109 0.433430 8 6 0 1.468147 -0.057374 3.582474 9 1 0 2.482245 -0.121282 3.986025 10 1 0 0.985147 0.809017 4.036829 11 1 0 0.927182 -0.952275 3.905045 12 6 0 2.313124 1.288308 1.642372 13 1 0 3.338295 1.221540 2.016966 14 1 0 2.369447 1.398267 0.556585 15 1 0 1.870317 2.199542 2.053055 16 5 0 -0.834553 1.327062 1.998369 17 1 0 -0.535610 2.028578 2.914545 18 1 0 -1.894997 1.516911 1.481871 19 1 0 -0.521669 -0.695943 1.964194 20 1 0 -1.142007 -0.015566 -0.331470 21 1 0 0.446964 0.687272 -0.594836 22 1 0 0.284635 -1.048817 -0.348600 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.546685 0.000000 3 C 2.623835 1.565108 0.000000 4 C 3.002819 2.562257 1.540854 0.000000 5 H 4.057058 3.512005 2.176733 1.093368 0.000000 6 H 3.201808 2.776237 2.189535 1.094188 1.765298 7 H 2.747899 2.884206 2.199347 1.091425 1.759946 8 C 3.936963 2.536234 1.539455 2.487956 2.671201 9 H 4.772669 3.497178 2.178515 2.718193 2.439732 10 H 4.300849 2.793006 2.194754 3.462630 3.693379 11 H 4.159754 2.790706 2.185235 2.732583 2.993421 12 C 3.234132 2.548872 1.539814 2.506597 2.780391 13 H 4.202767 3.507993 2.181191 2.727307 2.551355 14 H 2.931080 2.806716 2.192798 2.784283 3.185945 15 H 3.658453 2.809803 2.188021 3.472845 3.766596 16 B 2.576077 1.559457 2.668105 4.001059 4.824735 17 H 3.647246 2.432591 2.975828 4.479005 5.102032 18 H 2.840717 2.376765 3.747327 4.936692 5.852256 19 H 2.132403 1.112614 2.157149 2.824763 3.770174 20 H 1.091449 2.181805 3.557733 4.014729 5.090068 21 H 1.092881 2.197159 2.917101 3.343892 4.275029 22 H 1.090863 2.206457 2.900663 2.687468 3.742742 6 7 8 9 10 6 H 0.000000 7 H 1.767647 0.000000 8 C 2.782301 3.461735 0.000000 9 H 3.134478 3.703741 1.093312 0.000000 10 H 3.789568 4.340485 1.091036 1.763332 0.000000 11 H 2.576326 3.771583 1.094323 1.765029 1.767167 12 C 3.473284 2.735175 2.507756 2.740119 2.779688 13 H 3.758163 3.017610 2.753887 2.532427 3.128470 14 H 3.775501 2.565386 3.476670 3.752707 3.791517 15 H 4.336712 3.768707 2.755818 3.081728 2.579233 16 B 4.251502 4.361911 3.119051 4.129119 2.781186 17 H 4.832984 4.988425 2.968562 3.857124 2.249344 18 H 5.076883 5.158794 4.266338 5.302330 3.914607 19 H 2.599744 3.319091 2.643098 3.666269 2.971736 20 H 4.047245 3.788183 4.704637 5.638008 4.928159 21 H 3.829079 2.871307 4.364314 5.077441 4.664417 22 H 2.695933 2.245031 4.223388 4.947603 4.813964 11 12 13 14 15 11 H 0.000000 12 C 3.472857 0.000000 13 H 3.755500 1.093505 0.000000 14 H 4.337898 1.092793 1.761423 0.000000 15 H 3.775357 1.093200 1.764298 1.769348 0.000000 16 B 3.454634 3.167982 4.174224 3.514175 2.842628 17 H 3.465015 3.206510 4.057597 3.794288 2.561226 18 H 4.464677 4.217381 5.268863 4.365285 3.869086 19 H 2.435524 3.475179 4.310319 3.837399 3.756771 20 H 4.806976 4.187370 5.207561 3.888171 4.434722 21 H 4.813279 2.974710 3.932779 2.351005 3.365148 22 H 4.302985 3.679794 4.480543 3.339763 4.339834 16 17 18 19 20 16 B 0.000000 17 H 1.192003 0.000000 18 H 1.194719 2.040170 0.000000 19 H 2.047343 2.885546 2.648658 0.000000 20 H 2.706534 3.883665 2.490720 2.473419 0.000000 21 H 2.962487 3.883338 3.238178 3.065969 1.757320 22 H 3.522165 4.559745 3.832020 2.474603 1.761592 21 22 21 H 0.000000 22 H 1.760962 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 1.797101 -1.081783 0.002215 2 6 0 0.913639 0.131755 -0.370689 3 6 0 -0.600374 -0.015667 -0.002457 4 6 0 -1.154733 -1.377735 -0.462554 5 1 0 -2.234495 -1.423225 -0.296726 6 1 0 -0.976873 -1.538281 -1.530187 7 1 0 -0.706871 -2.210807 0.082074 8 6 0 -1.412249 1.084464 -0.709911 9 1 0 -2.473048 0.999366 -0.459320 10 1 0 -1.083204 2.083913 -0.421481 11 1 0 -1.321886 1.000828 -1.797285 12 6 0 -0.796509 0.114636 1.519245 13 1 0 -1.851501 0.002504 1.784144 14 1 0 -0.240286 -0.651492 2.065012 15 1 0 -0.468032 1.093259 1.879086 16 5 0 1.604275 1.486907 -0.026464 17 1 0 1.011457 2.467104 0.303161 18 1 0 2.788963 1.575624 -0.152940 19 1 0 0.956099 0.199479 -1.480428 20 1 0 2.829622 -0.909990 -0.307059 21 1 0 1.808678 -1.252959 1.081544 22 1 0 1.458756 -2.003886 -0.472370 --------------------------------------------------------------------- Rotational constants (GHZ): 3.0277925 2.1906954 1.8069024 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 320.1510547289 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-1704971/262225/Gau-13071.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000265 0.000006 0.000182 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) = -262.585698665 A.U. after 7 cycles NFock= 7 Conv=0.56D-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 0.000002698 0.000006867 0.000000418 2 6 -0.000013587 -0.000003960 0.000002277 3 6 0.000008920 0.000001179 0.000002875 4 6 0.000001749 -0.000001526 -0.000001456 5 1 0.000002433 0.000001038 -0.000000437 6 1 0.000000335 0.000002738 0.000001525 7 1 0.000000442 0.000002088 0.000001874 8 6 -0.000002596 -0.000000377 -0.000001765 9 1 0.000001600 0.000001307 -0.000000776 10 1 0.000000274 0.000000953 -0.000000951 11 1 0.000001692 0.000000396 -0.000000793 12 6 0.000000586 0.000004513 -0.000001727 13 1 -0.000000844 -0.000000512 0.000000459 14 1 -0.000001807 -0.000000461 0.000000557 15 1 -0.000002464 -0.000002301 0.000000081 16 5 0.000000239 -0.000011688 -0.000008313 17 1 -0.000001101 0.000002793 -0.000001008 18 1 -0.000000296 0.000003268 0.000004044 19 1 0.000003605 -0.000004192 0.000000924 20 1 -0.000000683 -0.000001928 0.000001429 21 1 0.000000088 0.000000630 -0.000000683 22 1 -0.000001283 -0.000000827 0.000001446 ------------------------------------------------------------------- Cartesian Forces: Max 0.000013587 RMS 0.000003322 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000007801 RMS 0.000001936 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= -1.87D-07 DEPred=-1.92D-07 R= 9.73D-01 Trust test= 9.73D-01 RLast= 1.78D-02 DXMaxT set to 8.76D-01 ITU= 0 0 1 1 1 1 1 -1 1 0 1 1 1 0 Eigenvalues --- 0.00061 0.00237 0.00239 0.00250 0.00326 Eigenvalues --- 0.00630 0.01303 0.03408 0.04301 0.04718 Eigenvalues --- 0.04989 0.05266 0.05331 0.05343 0.05359 Eigenvalues --- 0.05462 0.05472 0.05498 0.05506 0.05757 Eigenvalues --- 0.06339 0.11238 0.14156 0.14403 0.15612 Eigenvalues --- 0.15836 0.15967 0.16000 0.16000 0.16003 Eigenvalues --- 0.16010 0.16036 0.16038 0.16103 0.16128 Eigenvalues --- 0.16355 0.16778 0.19851 0.22863 0.26428 Eigenvalues --- 0.27379 0.28513 0.28604 0.29357 0.30010 Eigenvalues --- 0.31683 0.32244 0.33886 0.34738 0.34794 Eigenvalues --- 0.34811 0.34813 0.34813 0.34814 0.34820 Eigenvalues --- 0.34837 0.34855 0.34966 0.35319 0.36062 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 14 13 12 11 10 9 8 7 6 5 RFO step: Lambda=-2.46968426D-08. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. RFO-DIIS uses 5 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 0.81690 0.21429 0.02545 -0.03072 -0.02592 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00037649 RMS(Int)= 0.00000044 Iteration 2 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000042 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92281 -0.00000 0.00007 -0.00002 0.00005 2.92286 R2 2.06254 0.00000 0.00000 0.00000 0.00000 2.06254 R3 2.06525 0.00000 0.00000 -0.00000 0.00000 2.06525 R4 2.06143 -0.00000 0.00000 -0.00000 -0.00000 2.06143 R5 2.95762 0.00001 -0.00005 0.00007 0.00002 2.95765 R6 2.94695 -0.00000 0.00007 -0.00003 0.00004 2.94699 R7 2.10254 0.00000 -0.00008 0.00001 -0.00007 2.10247 R8 2.91179 -0.00000 -0.00000 -0.00000 -0.00001 2.91179 R9 2.90915 -0.00000 0.00001 -0.00002 -0.00001 2.90914 R10 2.90983 -0.00000 -0.00001 -0.00000 -0.00002 2.90981 R11 2.06617 0.00000 0.00000 0.00000 0.00000 2.06617 R12 2.06772 -0.00000 0.00000 -0.00000 -0.00000 2.06772 R13 2.06250 -0.00000 0.00001 -0.00001 -0.00000 2.06249 R14 2.06606 0.00000 -0.00000 0.00000 0.00000 2.06606 R15 2.06176 0.00000 0.00001 -0.00001 0.00001 2.06177 R16 2.06797 -0.00000 0.00000 -0.00001 -0.00000 2.06797 R17 2.06643 0.00000 0.00000 -0.00000 0.00000 2.06643 R18 2.06508 -0.00000 0.00001 -0.00001 -0.00000 2.06508 R19 2.06585 -0.00000 -0.00000 -0.00001 -0.00001 2.06584 R20 2.25256 0.00000 0.00001 0.00000 0.00001 2.25257 R21 2.25769 -0.00000 0.00001 -0.00001 0.00000 2.25769 A1 1.92681 -0.00000 0.00001 -0.00001 -0.00000 1.92681 A2 1.94663 0.00000 0.00004 -0.00000 0.00004 1.94667 A3 1.96186 -0.00000 -0.00006 0.00001 -0.00005 1.96181 A4 1.86971 0.00000 0.00001 0.00001 0.00001 1.86972 A5 1.87883 0.00000 0.00000 -0.00001 -0.00001 1.87882 A6 1.87606 0.00000 -0.00000 0.00001 0.00001 1.87607 A7 2.00636 0.00000 -0.00002 0.00000 -0.00002 2.00634 A8 1.95587 -0.00001 -0.00024 -0.00000 -0.00025 1.95562 A9 1.84049 0.00000 -0.00008 0.00006 -0.00002 1.84047 A10 2.04691 0.00000 -0.00000 -0.00004 -0.00004 2.04687 A11 1.85180 -0.00000 0.00004 -0.00004 0.00001 1.85180 A12 1.72174 0.00000 0.00039 0.00003 0.00043 1.72216 A13 1.94018 0.00000 -0.00001 -0.00001 -0.00002 1.94016 A14 1.91211 -0.00000 -0.00007 -0.00000 -0.00007 1.91205 A15 1.92597 0.00000 0.00008 -0.00001 0.00007 1.92604 A16 1.88047 -0.00000 0.00001 -0.00000 0.00001 1.88048 A17 1.90082 -0.00000 -0.00002 0.00002 0.00000 1.90082 A18 1.90339 0.00000 0.00000 0.00000 0.00001 1.90339 A19 1.92494 0.00000 0.00002 0.00000 0.00002 1.92496 A20 1.94182 -0.00000 0.00002 -0.00003 -0.00002 1.94180 A21 1.95853 -0.00000 -0.00001 -0.00000 -0.00001 1.95852 A22 1.87802 0.00000 -0.00001 0.00001 0.00000 1.87802 A23 1.87318 -0.00000 -0.00001 0.00000 -0.00000 1.87318 A24 1.88410 0.00000 -0.00001 0.00002 0.00001 1.88410 A25 1.92916 -0.00000 0.00004 -0.00002 0.00002 1.92918 A26 1.95422 -0.00000 -0.00003 0.00001 -0.00002 1.95420 A27 1.93742 -0.00000 0.00001 -0.00000 0.00000 1.93742 A28 1.87898 0.00000 -0.00001 -0.00000 -0.00001 1.87897 A29 1.87750 0.00000 -0.00000 0.00000 0.00000 1.87750 A30 1.88367 0.00000 -0.00001 0.00002 0.00001 1.88368 A31 1.93222 -0.00000 0.00001 -0.00003 -0.00002 1.93220 A32 1.94915 -0.00000 0.00000 -0.00000 -0.00000 1.94915 A33 1.94204 -0.00000 0.00003 -0.00003 0.00001 1.94204 A34 1.87359 0.00000 -0.00002 0.00002 0.00000 1.87359 A35 1.87753 0.00000 -0.00002 0.00002 0.00001 1.87754 A36 1.88627 0.00000 -0.00001 0.00002 0.00001 1.88628 A37 2.15960 -0.00000 0.00012 -0.00003 0.00009 2.15969 A38 2.07181 0.00001 -0.00011 0.00011 -0.00000 2.07181 A39 2.05033 -0.00001 0.00001 -0.00008 -0.00007 2.05026 D1 3.11888 0.00000 -0.00022 0.00008 -0.00014 3.11873 D2 -0.76918 -0.00000 -0.00053 0.00002 -0.00050 -0.76968 D3 1.08580 0.00000 -0.00021 0.00009 -0.00013 1.08567 D4 -1.08773 0.00000 -0.00018 0.00008 -0.00010 -1.08784 D5 1.30740 -0.00000 -0.00049 0.00002 -0.00047 1.30693 D6 -3.12081 0.00000 -0.00017 0.00009 -0.00009 -3.12090 D7 1.02078 0.00000 -0.00019 0.00010 -0.00009 1.02068 D8 -2.86728 -0.00000 -0.00050 0.00004 -0.00046 -2.86774 D9 -1.01230 0.00000 -0.00019 0.00011 -0.00008 -1.01238 D10 -0.83351 -0.00000 -0.00046 -0.00006 -0.00052 -0.83403 D11 -2.90989 -0.00000 -0.00043 -0.00005 -0.00048 -2.91037 D12 1.27740 -0.00000 -0.00044 -0.00005 -0.00049 1.27692 D13 3.09485 0.00000 -0.00004 -0.00001 -0.00005 3.09480 D14 1.01847 0.00000 -0.00000 -0.00000 -0.00001 1.01846 D15 -1.07743 0.00000 -0.00001 -0.00000 -0.00001 -1.07744 D16 1.19310 -0.00000 -0.00054 -0.00001 -0.00055 1.19255 D17 -0.88328 -0.00000 -0.00051 -0.00001 -0.00051 -0.88379 D18 -2.97917 -0.00000 -0.00052 -0.00000 -0.00052 -2.97969 D19 -2.58402 0.00000 0.00141 0.00007 0.00148 -2.58254 D20 0.61690 0.00000 0.00116 0.00002 0.00118 0.61808 D21 -0.20764 0.00000 0.00109 0.00003 0.00112 -0.20652 D22 2.99329 -0.00000 0.00084 -0.00003 0.00082 2.99411 D23 1.76819 0.00000 0.00138 -0.00001 0.00138 1.76956 D24 -1.31407 -0.00000 0.00114 -0.00006 0.00107 -1.31300 D25 -3.03498 0.00000 0.00004 -0.00001 0.00004 -3.03495 D26 -0.95233 0.00000 0.00006 -0.00002 0.00004 -0.95229 D27 1.16077 0.00000 0.00004 -0.00001 0.00003 1.16080 D28 -0.93973 -0.00000 -0.00003 -0.00002 -0.00005 -0.93978 D29 1.14292 -0.00000 -0.00002 -0.00002 -0.00005 1.14288 D30 -3.02717 -0.00000 -0.00004 -0.00002 -0.00006 -3.02722 D31 1.12258 -0.00000 -0.00003 -0.00000 -0.00004 1.12254 D32 -3.07795 -0.00000 -0.00002 -0.00001 -0.00003 -3.07799 D33 -0.96486 -0.00000 -0.00003 -0.00001 -0.00004 -0.96490 D34 -3.13656 0.00000 0.00007 -0.00009 -0.00002 -3.13658 D35 -1.04176 0.00000 0.00007 -0.00010 -0.00003 -1.04180 D36 1.06469 0.00000 0.00004 -0.00008 -0.00004 1.06466 D37 1.03373 0.00000 0.00011 -0.00008 0.00003 1.03376 D38 3.12853 -0.00000 0.00011 -0.00009 0.00002 3.12855 D39 -1.04820 -0.00000 0.00008 -0.00006 0.00002 -1.04818 D40 -1.02693 0.00000 0.00012 -0.00010 0.00002 -1.02690 D41 1.06787 -0.00000 0.00012 -0.00011 0.00001 1.06788 D42 -3.10886 -0.00000 0.00010 -0.00009 0.00001 -3.10885 D43 -3.13170 -0.00000 -0.00006 -0.00005 -0.00011 -3.13181 D44 -1.04500 -0.00000 -0.00008 -0.00005 -0.00013 -1.04513 D45 1.06451 -0.00000 -0.00007 -0.00004 -0.00011 1.06440 D46 -0.99747 0.00000 -0.00004 -0.00005 -0.00009 -0.99756 D47 1.08923 0.00000 -0.00005 -0.00005 -0.00011 1.08912 D48 -3.08445 0.00000 -0.00004 -0.00005 -0.00009 -3.08454 D49 1.05035 0.00000 -0.00003 -0.00004 -0.00007 1.05027 D50 3.13704 0.00000 -0.00005 -0.00004 -0.00009 3.13696 D51 -1.03663 0.00000 -0.00004 -0.00003 -0.00007 -1.03670 Item Value Threshold Converged? Maximum Force 0.000008 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.001371 0.001800 YES RMS Displacement 0.000376 0.001200 YES Predicted change in Energy=-1.067418D-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) 1.0914 -DE/DX = 0.0 ! ! R3 R(1,21) 1.0929 -DE/DX = 0.0 ! ! R4 R(1,22) 1.0909 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5651 -DE/DX = 0.0 ! ! R6 R(2,16) 1.5595 -DE/DX = 0.0 ! ! R7 R(2,19) 1.1126 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5409 -DE/DX = 0.0 ! ! R9 R(3,8) 1.5395 -DE/DX = 0.0 ! ! R10 R(3,12) 1.5398 -DE/DX = 0.0 ! ! R11 R(4,5) 1.0934 -DE/DX = 0.0 ! ! R12 R(4,6) 1.0942 -DE/DX = 0.0 ! ! R13 R(4,7) 1.0914 -DE/DX = 0.0 ! ! R14 R(8,9) 1.0933 -DE/DX = 0.0 ! ! R15 R(8,10) 1.091 -DE/DX = 0.0 ! ! R16 R(8,11) 1.0943 -DE/DX = 0.0 ! ! R17 R(12,13) 1.0935 -DE/DX = 0.0 ! ! R18 R(12,14) 1.0928 -DE/DX = 0.0 ! ! R19 R(12,15) 1.0932 -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) 110.3983 -DE/DX = 0.0 ! ! A2 A(2,1,21) 111.5339 -DE/DX = 0.0 ! ! A3 A(2,1,22) 112.4061 -DE/DX = 0.0 ! ! A4 A(20,1,21) 107.1263 -DE/DX = 0.0 ! ! A5 A(20,1,22) 107.6492 -DE/DX = 0.0 ! ! A6 A(21,1,22) 107.4905 -DE/DX = 0.0 ! ! A7 A(1,2,3) 114.9559 -DE/DX = 0.0 ! ! A8 A(1,2,16) 112.0632 -DE/DX = 0.0 ! ! A9 A(1,2,19) 105.4523 -DE/DX = 0.0 ! ! A10 A(3,2,16) 117.2795 -DE/DX = 0.0 ! ! A11 A(3,2,19) 106.1002 -DE/DX = 0.0 ! ! A12 A(16,2,19) 98.6482 -DE/DX = 0.0 ! ! A13 A(2,3,4) 111.1641 -DE/DX = 0.0 ! ! A14 A(2,3,8) 109.556 -DE/DX = 0.0 ! ! A15 A(2,3,12) 110.3501 -DE/DX = 0.0 ! ! A16 A(4,3,8) 107.743 -DE/DX = 0.0 ! ! A17 A(4,3,12) 108.9089 -DE/DX = 0.0 ! ! A18 A(8,3,12) 109.0561 -DE/DX = 0.0 ! ! A19 A(3,4,5) 110.2909 -DE/DX = 0.0 ! ! A20 A(3,4,6) 111.2583 -DE/DX = 0.0 ! ! A21 A(3,4,7) 112.2153 -DE/DX = 0.0 ! ! A22 A(5,4,6) 107.6023 -DE/DX = 0.0 ! ! A23 A(5,4,7) 107.3255 -DE/DX = 0.0 ! ! A24 A(6,4,7) 107.9507 -DE/DX = 0.0 ! ! A25 A(3,8,9) 110.5327 -DE/DX = 0.0 ! ! A26 A(3,8,10) 111.9684 -DE/DX = 0.0 ! ! A27 A(3,8,11) 111.006 -DE/DX = 0.0 ! ! A28 A(9,8,10) 107.6577 -DE/DX = 0.0 ! ! A29 A(9,8,11) 107.5729 -DE/DX = 0.0 ! ! A30 A(10,8,11) 107.9262 -DE/DX = 0.0 ! ! A31 A(3,12,13) 110.7083 -DE/DX = 0.0 ! ! A32 A(3,12,14) 111.6779 -DE/DX = 0.0 ! ! A33 A(3,12,15) 111.2705 -DE/DX = 0.0 ! ! A34 A(13,12,14) 107.349 -DE/DX = 0.0 ! ! A35 A(13,12,15) 107.5746 -DE/DX = 0.0 ! ! A36 A(14,12,15) 108.0752 -DE/DX = 0.0 ! ! A37 A(2,16,17) 123.736 -DE/DX = 0.0 ! ! A38 A(2,16,18) 118.7058 -DE/DX = 0.0 ! ! A39 A(17,16,18) 117.4752 -DE/DX = 0.0 ! ! D1 D(20,1,2,3) 178.6984 -DE/DX = 0.0 ! ! D2 D(20,1,2,16) -44.0707 -DE/DX = 0.0 ! ! D3 D(20,1,2,19) 62.2117 -DE/DX = 0.0 ! ! D4 D(21,1,2,3) -62.3225 -DE/DX = 0.0 ! ! D5 D(21,1,2,16) 74.9083 -DE/DX = 0.0 ! ! D6 D(21,1,2,19) -178.8092 -DE/DX = 0.0 ! ! D7 D(22,1,2,3) 58.4862 -DE/DX = 0.0 ! ! D8 D(22,1,2,16) -164.2829 -DE/DX = 0.0 ! ! D9 D(22,1,2,19) -58.0005 -DE/DX = 0.0 ! ! D10 D(1,2,3,4) -47.7564 -DE/DX = 0.0 ! ! D11 D(1,2,3,8) -166.7243 -DE/DX = 0.0 ! ! D12 D(1,2,3,12) 73.1898 -DE/DX = 0.0 ! ! D13 D(16,2,3,4) 177.3216 -DE/DX = 0.0 ! ! D14 D(16,2,3,8) 58.3538 -DE/DX = 0.0 ! ! D15 D(16,2,3,12) -61.7322 -DE/DX = 0.0 ! ! D16 D(19,2,3,4) 68.3599 -DE/DX = 0.0 ! ! D17 D(19,2,3,8) -50.6079 -DE/DX = 0.0 ! ! D18 D(19,2,3,12) -170.6939 -DE/DX = 0.0 ! ! D19 D(1,2,16,17) -148.0537 -DE/DX = 0.0 ! ! D20 D(1,2,16,18) 35.3459 -DE/DX = 0.0 ! ! D21 D(3,2,16,17) -11.8967 -DE/DX = 0.0 ! ! D22 D(3,2,16,18) 171.5029 -DE/DX = 0.0 ! ! D23 D(19,2,16,17) 101.3096 -DE/DX = 0.0 ! ! D24 D(19,2,16,18) -75.2908 -DE/DX = 0.0 ! ! D25 D(2,3,4,5) -173.8918 -DE/DX = 0.0 ! ! D26 D(2,3,4,6) -54.5644 -DE/DX = 0.0 ! ! D27 D(2,3,4,7) 66.507 -DE/DX = 0.0 ! ! D28 D(8,3,4,5) -53.8427 -DE/DX = 0.0 ! ! D29 D(8,3,4,6) 65.4847 -DE/DX = 0.0 ! ! D30 D(8,3,4,7) -173.4439 -DE/DX = 0.0 ! ! D31 D(12,3,4,5) 64.3188 -DE/DX = 0.0 ! ! D32 D(12,3,4,6) -176.3538 -DE/DX = 0.0 ! ! D33 D(12,3,4,7) -55.2824 -DE/DX = 0.0 ! ! D34 D(2,3,8,9) -179.7118 -DE/DX = 0.0 ! ! D35 D(2,3,8,10) -59.6887 -DE/DX = 0.0 ! ! D36 D(2,3,8,11) 61.0024 -DE/DX = 0.0 ! ! D37 D(4,3,8,9) 59.2283 -DE/DX = 0.0 ! ! D38 D(4,3,8,10) 179.2513 -DE/DX = 0.0 ! ! D39 D(4,3,8,11) -60.0575 -DE/DX = 0.0 ! ! D40 D(12,3,8,9) -58.8385 -DE/DX = 0.0 ! ! D41 D(12,3,8,10) 61.1846 -DE/DX = 0.0 ! ! D42 D(12,3,8,11) -178.1243 -DE/DX = 0.0 ! ! D43 D(2,3,12,13) -179.4331 -DE/DX = 0.0 ! ! D44 D(2,3,12,14) -59.8742 -DE/DX = 0.0 ! ! D45 D(2,3,12,15) 60.9917 -DE/DX = 0.0 ! ! D46 D(4,3,12,13) -57.1506 -DE/DX = 0.0 ! ! D47 D(4,3,12,14) 62.4083 -DE/DX = 0.0 ! ! D48 D(4,3,12,15) -176.7259 -DE/DX = 0.0 ! ! D49 D(8,3,12,13) 60.1805 -DE/DX = 0.0 ! ! D50 D(8,3,12,14) 179.7394 -DE/DX = 0.0 ! ! D51 D(8,3,12,15) -59.3947 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.094491 -0.076500 -0.031039 2 6 0 0.042341 0.140109 1.494279 3 6 0 1.503470 0.042502 2.046668 4 6 0 2.218096 -1.213027 1.510769 5 1 0 3.195471 -1.325646 1.987749 6 1 0 1.640830 -2.118374 1.721385 7 1 0 2.385898 -1.164109 0.433430 8 6 0 1.468147 -0.057374 3.582474 9 1 0 2.482245 -0.121282 3.986025 10 1 0 0.985147 0.809017 4.036829 11 1 0 0.927182 -0.952275 3.905045 12 6 0 2.313124 1.288308 1.642372 13 1 0 3.338295 1.221540 2.016966 14 1 0 2.369447 1.398267 0.556585 15 1 0 1.870317 2.199542 2.053055 16 5 0 -0.834553 1.327062 1.998369 17 1 0 -0.535610 2.028578 2.914545 18 1 0 -1.894997 1.516911 1.481871 19 1 0 -0.521669 -0.695943 1.964194 20 1 0 -1.142007 -0.015566 -0.331470 21 1 0 0.446964 0.687272 -0.594836 22 1 0 0.284635 -1.048817 -0.348600 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.546685 0.000000 3 C 2.623835 1.565108 0.000000 4 C 3.002819 2.562257 1.540854 0.000000 5 H 4.057058 3.512005 2.176733 1.093368 0.000000 6 H 3.201808 2.776237 2.189535 1.094188 1.765298 7 H 2.747899 2.884206 2.199347 1.091425 1.759946 8 C 3.936963 2.536234 1.539455 2.487956 2.671201 9 H 4.772669 3.497178 2.178515 2.718193 2.439732 10 H 4.300849 2.793006 2.194754 3.462630 3.693379 11 H 4.159754 2.790706 2.185235 2.732583 2.993421 12 C 3.234132 2.548872 1.539814 2.506597 2.780391 13 H 4.202767 3.507993 2.181191 2.727307 2.551355 14 H 2.931080 2.806716 2.192798 2.784283 3.185945 15 H 3.658453 2.809803 2.188021 3.472845 3.766596 16 B 2.576077 1.559457 2.668105 4.001059 4.824735 17 H 3.647246 2.432591 2.975828 4.479005 5.102032 18 H 2.840717 2.376765 3.747327 4.936692 5.852256 19 H 2.132403 1.112614 2.157149 2.824763 3.770174 20 H 1.091449 2.181805 3.557733 4.014729 5.090068 21 H 1.092881 2.197159 2.917101 3.343892 4.275029 22 H 1.090863 2.206457 2.900663 2.687468 3.742742 6 7 8 9 10 6 H 0.000000 7 H 1.767647 0.000000 8 C 2.782301 3.461735 0.000000 9 H 3.134478 3.703741 1.093312 0.000000 10 H 3.789568 4.340485 1.091036 1.763332 0.000000 11 H 2.576326 3.771583 1.094323 1.765029 1.767167 12 C 3.473284 2.735175 2.507756 2.740119 2.779688 13 H 3.758163 3.017610 2.753887 2.532427 3.128470 14 H 3.775501 2.565386 3.476670 3.752707 3.791517 15 H 4.336712 3.768707 2.755818 3.081728 2.579233 16 B 4.251502 4.361911 3.119051 4.129119 2.781186 17 H 4.832984 4.988425 2.968562 3.857124 2.249344 18 H 5.076883 5.158794 4.266338 5.302330 3.914607 19 H 2.599744 3.319091 2.643098 3.666269 2.971736 20 H 4.047245 3.788183 4.704637 5.638008 4.928159 21 H 3.829079 2.871307 4.364314 5.077441 4.664417 22 H 2.695933 2.245031 4.223388 4.947603 4.813964 11 12 13 14 15 11 H 0.000000 12 C 3.472857 0.000000 13 H 3.755500 1.093505 0.000000 14 H 4.337898 1.092793 1.761423 0.000000 15 H 3.775357 1.093200 1.764298 1.769348 0.000000 16 B 3.454634 3.167982 4.174224 3.514175 2.842628 17 H 3.465015 3.206510 4.057597 3.794288 2.561226 18 H 4.464677 4.217381 5.268863 4.365285 3.869086 19 H 2.435524 3.475179 4.310319 3.837399 3.756771 20 H 4.806976 4.187370 5.207561 3.888171 4.434722 21 H 4.813279 2.974710 3.932779 2.351005 3.365148 22 H 4.302985 3.679794 4.480543 3.339763 4.339834 16 17 18 19 20 16 B 0.000000 17 H 1.192003 0.000000 18 H 1.194719 2.040170 0.000000 19 H 2.047343 2.885546 2.648658 0.000000 20 H 2.706534 3.883665 2.490720 2.473419 0.000000 21 H 2.962487 3.883338 3.238178 3.065969 1.757320 22 H 3.522165 4.559745 3.832020 2.474603 1.761592 21 22 21 H 0.000000 22 H 1.760962 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 1.797101 -1.081783 0.002215 2 6 0 0.913639 0.131755 -0.370689 3 6 0 -0.600374 -0.015667 -0.002457 4 6 0 -1.154733 -1.377735 -0.462554 5 1 0 -2.234495 -1.423225 -0.296726 6 1 0 -0.976873 -1.538281 -1.530187 7 1 0 -0.706871 -2.210807 0.082074 8 6 0 -1.412249 1.084464 -0.709911 9 1 0 -2.473048 0.999366 -0.459320 10 1 0 -1.083204 2.083913 -0.421481 11 1 0 -1.321886 1.000828 -1.797285 12 6 0 -0.796509 0.114636 1.519245 13 1 0 -1.851501 0.002504 1.784144 14 1 0 -0.240286 -0.651492 2.065012 15 1 0 -0.468032 1.093259 1.879086 16 5 0 1.604275 1.486907 -0.026464 17 1 0 1.011457 2.467104 0.303161 18 1 0 2.788963 1.575624 -0.152940 19 1 0 0.956099 0.199479 -1.480428 20 1 0 2.829622 -0.909990 -0.307059 21 1 0 1.808678 -1.252959 1.081544 22 1 0 1.458756 -2.003886 -0.472370 --------------------------------------------------------------------- Rotational constants (GHZ): 3.0277925 2.1906954 1.8069024 ********************************************************************** 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 -- -10.18371 -10.16066 -10.15970 -10.15552 -10.15451 Alpha occ. eigenvalues -- -10.15391 -6.74232 -0.82627 -0.74264 -0.68679 Alpha occ. eigenvalues -- -0.68572 -0.63022 -0.54260 -0.48646 -0.46717 Alpha occ. eigenvalues -- -0.44412 -0.43195 -0.42341 -0.40055 -0.38973 Alpha occ. eigenvalues -- -0.38050 -0.36703 -0.36168 -0.34240 -0.34005 Alpha occ. eigenvalues -- -0.32116 -0.30611 -0.29678 Alpha virt. eigenvalues -- -0.05558 -0.00097 0.01749 0.02261 0.02291 Alpha virt. eigenvalues -- 0.03766 0.04424 0.04773 0.05217 0.05575 Alpha virt. eigenvalues -- 0.07425 0.07493 0.07877 0.08002 0.08760 Alpha virt. eigenvalues -- 0.09291 0.09472 0.10901 0.12206 0.12409 Alpha virt. eigenvalues -- 0.12510 0.12971 0.13329 0.14432 0.15985 Alpha virt. eigenvalues -- 0.16384 0.17379 0.17676 0.18133 0.19270 Alpha virt. eigenvalues -- 0.19926 0.20808 0.21070 0.21856 0.22510 Alpha virt. eigenvalues -- 0.23579 0.24040 0.24394 0.24749 0.25151 Alpha virt. eigenvalues -- 0.25574 0.26402 0.27154 0.27805 0.28295 Alpha virt. eigenvalues -- 0.29750 0.30360 0.30768 0.31312 0.36464 Alpha virt. eigenvalues -- 0.38532 0.38897 0.40924 0.42229 0.42732 Alpha virt. eigenvalues -- 0.43747 0.44879 0.45442 0.46116 0.48326 Alpha virt. eigenvalues -- 0.49528 0.50592 0.50883 0.52075 0.52833 Alpha virt. eigenvalues -- 0.53385 0.55110 0.56109 0.57824 0.59035 Alpha virt. eigenvalues -- 0.59241 0.59657 0.60028 0.61125 0.62746 Alpha virt. eigenvalues -- 0.63744 0.64127 0.64695 0.64989 0.66023 Alpha virt. eigenvalues -- 0.67258 0.68703 0.70435 0.71187 0.72928 Alpha virt. eigenvalues -- 0.74691 0.75426 0.75526 0.76540 0.77742 Alpha virt. eigenvalues -- 0.81149 0.82371 0.83764 0.84606 0.87104 Alpha virt. eigenvalues -- 0.90169 0.91536 0.92471 0.97889 0.98541 Alpha virt. eigenvalues -- 1.00618 1.00966 1.04649 1.06623 1.07130 Alpha virt. eigenvalues -- 1.09358 1.12858 1.13999 1.16094 1.16560 Alpha virt. eigenvalues -- 1.20601 1.22167 1.22980 1.24056 1.24864 Alpha virt. eigenvalues -- 1.26000 1.27235 1.28365 1.31685 1.37624 Alpha virt. eigenvalues -- 1.38564 1.39639 1.42050 1.44723 1.49030 Alpha virt. eigenvalues -- 1.49257 1.50938 1.51515 1.52574 1.55820 Alpha virt. eigenvalues -- 1.57189 1.58636 1.64289 1.73496 1.75536 Alpha virt. eigenvalues -- 1.81390 1.83378 1.84545 1.87736 1.88136 Alpha virt. eigenvalues -- 1.89043 1.90488 1.91669 1.92659 1.95967 Alpha virt. eigenvalues -- 1.96964 1.99716 2.00840 2.01303 2.03115 Alpha virt. eigenvalues -- 2.06093 2.10289 2.13921 2.16182 2.19332 Alpha virt. eigenvalues -- 2.20924 2.22452 2.24166 2.25356 2.27478 Alpha virt. eigenvalues -- 2.29830 2.31354 2.33117 2.33524 2.35257 Alpha virt. eigenvalues -- 2.37542 2.38056 2.39266 2.39762 2.41235 Alpha virt. eigenvalues -- 2.41507 2.42563 2.43143 2.46714 2.48704 Alpha virt. eigenvalues -- 2.49478 2.51005 2.53374 2.56604 2.65649 Alpha virt. eigenvalues -- 2.69283 2.69666 2.72296 2.73098 2.75629 Alpha virt. eigenvalues -- 2.78306 2.78669 2.79122 2.82570 2.86434 Alpha virt. eigenvalues -- 2.91871 2.93241 2.97483 3.01824 3.03767 Alpha virt. eigenvalues -- 3.08922 3.17104 3.18383 3.18795 3.22510 Alpha virt. eigenvalues -- 3.23560 3.24123 3.26693 3.29338 3.30597 Alpha virt. eigenvalues -- 3.33433 3.35200 3.40950 3.47629 3.47778 Alpha virt. eigenvalues -- 3.53335 3.54322 3.57091 3.59145 3.59723 Alpha virt. eigenvalues -- 3.60965 3.62395 3.66246 3.67564 3.68516 Alpha virt. eigenvalues -- 3.70220 3.71658 3.73737 3.76482 3.85112 Alpha virt. eigenvalues -- 3.88676 3.92173 3.95099 3.98317 4.01109 Alpha virt. eigenvalues -- 4.08987 4.16385 4.22897 4.23580 4.23936 Alpha virt. eigenvalues -- 4.26385 4.27755 4.29936 4.35413 4.35903 Alpha virt. eigenvalues -- 4.42179 4.50521 4.51077 4.54202 14.71469 Alpha virt. eigenvalues -- 23.77898 23.90593 24.01090 24.03459 24.07126 Alpha virt. eigenvalues -- 24.08720 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.214414 0.132533 0.069502 -0.017928 0.003427 -0.014715 2 C 0.132533 5.637877 -0.082879 0.002677 0.025347 0.002675 3 C 0.069502 -0.082879 5.081648 0.137202 -0.020455 -0.010954 4 C -0.017928 0.002677 0.137202 5.304553 0.403583 0.395200 5 H 0.003427 0.025347 -0.020455 0.403583 0.560652 -0.029587 6 H -0.014715 0.002675 -0.010954 0.395200 -0.029587 0.563097 7 H 0.008101 -0.028733 -0.026109 0.419613 -0.030241 -0.032279 8 C -0.085887 0.113951 0.054507 -0.022198 -0.019441 -0.013330 9 H 0.000300 0.024982 -0.020776 -0.020206 0.002069 -0.000037 10 H -0.002627 -0.004060 -0.035096 0.024409 0.000196 -0.000121 11 H 0.002384 -0.034433 0.015878 -0.014901 -0.000184 0.001188 12 C 0.024064 -0.028812 0.276111 -0.062269 -0.014846 0.018547 13 H 0.000313 0.027176 -0.019655 -0.021243 0.001767 -0.000005 14 H -0.003785 -0.005522 -0.007293 -0.013188 0.000038 -0.000104 15 H 0.003413 -0.021083 -0.011285 0.025996 -0.000021 -0.000438 16 B -0.023916 0.221796 0.048524 -0.014635 -0.000461 0.000639 17 H -0.010234 -0.085170 0.028629 -0.003708 -0.000001 0.000032 18 H 0.015037 -0.096521 0.003413 -0.000045 0.000011 -0.000011 19 H -0.038795 0.355028 0.002993 -0.024215 0.000005 0.002016 20 H 0.430318 -0.063873 0.010078 0.001037 0.000007 -0.000133 21 H 0.403885 -0.033796 0.019573 -0.013342 -0.000063 0.000204 22 H 0.440213 -0.049755 -0.015170 0.009844 0.000244 -0.000435 7 8 9 10 11 12 1 C 0.008101 -0.085887 0.000300 -0.002627 0.002384 0.024064 2 C -0.028733 0.113951 0.024982 -0.004060 -0.034433 -0.028812 3 C -0.026109 0.054507 -0.020776 -0.035096 0.015878 0.276111 4 C 0.419613 -0.022198 -0.020206 0.024409 -0.014901 -0.062269 5 H -0.030241 -0.019441 0.002069 0.000196 -0.000184 -0.014846 6 H -0.032279 -0.013330 -0.000037 -0.000121 0.001188 0.018547 7 H 0.568940 0.020894 0.000095 -0.000454 0.000022 -0.013269 8 C 0.020894 5.441295 0.409403 0.414332 0.378201 -0.132478 9 H 0.000095 0.409403 0.561495 -0.029715 -0.029673 -0.018478 10 H -0.000454 0.414332 -0.029715 0.558140 -0.030999 -0.017448 11 H 0.000022 0.378201 -0.029673 -0.030999 0.568260 0.026777 12 C -0.013269 -0.132478 -0.018478 -0.017448 0.026777 5.283799 13 H -0.000055 -0.024254 0.002633 -0.000162 -0.000037 0.416529 14 H 0.001675 0.028530 0.000047 -0.000086 -0.000465 0.380465 15 H 0.000069 -0.014895 -0.000042 0.001733 -0.000090 0.398515 16 B -0.001837 -0.041054 0.000466 0.000028 -0.000713 -0.022016 17 H 0.000013 -0.001214 0.000160 -0.001514 0.000292 -0.009599 18 H -0.000006 0.000630 0.000013 0.000044 -0.000072 0.000249 19 H -0.000329 -0.003136 0.000083 -0.001074 0.003244 0.003983 20 H 0.000290 -0.000124 0.000019 -0.000021 -0.000021 0.002922 21 H -0.000619 0.003188 0.000001 -0.000007 0.000015 -0.008014 22 H -0.003680 -0.001618 -0.000013 0.000022 0.000020 -0.003016 13 14 15 16 17 18 1 C 0.000313 -0.003785 0.003413 -0.023916 -0.010234 0.015037 2 C 0.027176 -0.005522 -0.021083 0.221796 -0.085170 -0.096521 3 C -0.019655 -0.007293 -0.011285 0.048524 0.028629 0.003413 4 C -0.021243 -0.013188 0.025996 -0.014635 -0.003708 -0.000045 5 H 0.001767 0.000038 -0.000021 -0.000461 -0.000001 0.000011 6 H -0.000005 -0.000104 -0.000438 0.000639 0.000032 -0.000011 7 H -0.000055 0.001675 0.000069 -0.001837 0.000013 -0.000006 8 C -0.024254 0.028530 -0.014895 -0.041054 -0.001214 0.000630 9 H 0.002633 0.000047 -0.000042 0.000466 0.000160 0.000013 10 H -0.000162 -0.000086 0.001733 0.000028 -0.001514 0.000044 11 H -0.000037 -0.000465 -0.000090 -0.000713 0.000292 -0.000072 12 C 0.416529 0.380465 0.398515 -0.022016 -0.009599 0.000249 13 H 0.559436 -0.030176 -0.029138 0.000331 -0.000000 0.000024 14 H -0.030176 0.569033 -0.031341 -0.002019 0.000267 -0.000041 15 H -0.029138 -0.031341 0.560686 -0.000350 -0.000731 0.000107 16 B 0.000331 -0.002019 -0.000350 3.855566 0.466437 0.470182 17 H -0.000000 0.000267 -0.000731 0.466437 0.658563 -0.018999 18 H 0.000024 -0.000041 0.000107 0.470182 -0.018999 0.651735 19 H -0.000374 -0.000277 -0.000080 -0.019160 0.004617 0.000506 20 H 0.000029 0.000010 -0.000022 -0.007040 0.000419 0.001185 21 H -0.000190 -0.000982 0.000029 -0.005943 0.000200 0.000473 22 H -0.000022 -0.000235 0.000040 0.005457 -0.000264 0.000135 19 20 21 22 1 C -0.038795 0.430318 0.403885 0.440213 2 C 0.355028 -0.063873 -0.033796 -0.049755 3 C 0.002993 0.010078 0.019573 -0.015170 4 C -0.024215 0.001037 -0.013342 0.009844 5 H 0.000005 0.000007 -0.000063 0.000244 6 H 0.002016 -0.000133 0.000204 -0.000435 7 H -0.000329 0.000290 -0.000619 -0.003680 8 C -0.003136 -0.000124 0.003188 -0.001618 9 H 0.000083 0.000019 0.000001 -0.000013 10 H -0.001074 -0.000021 -0.000007 0.000022 11 H 0.003244 -0.000021 0.000015 0.000020 12 C 0.003983 0.002922 -0.008014 -0.003016 13 H -0.000374 0.000029 -0.000190 -0.000022 14 H -0.000277 0.000010 -0.000982 -0.000235 15 H -0.000080 -0.000022 0.000029 0.000040 16 B -0.019160 -0.007040 -0.005943 0.005457 17 H 0.004617 0.000419 0.000200 -0.000264 18 H 0.000506 0.001185 0.000473 0.000135 19 H 0.604002 -0.004099 0.008256 -0.012674 20 H -0.004099 0.558485 -0.027640 -0.029703 21 H 0.008256 -0.027640 0.572940 -0.036873 22 H -0.012674 -0.029703 -0.036873 0.578772 Mulliken charges: 1 1 C -0.550017 2 C -0.009406 3 C 0.501614 4 C -0.496238 5 H 0.117953 6 H 0.118550 7 H 0.117901 8 C -0.505303 9 H 0.117174 10 H 0.124481 11 H 0.115309 12 C -0.501715 13 H 0.117073 14 H 0.115450 15 H 0.118928 16 B 0.069717 17 H -0.028192 18 H -0.028049 19 H 0.119480 20 H 0.127877 21 H 0.118704 22 H 0.118709 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.184727 2 C 0.110074 3 C 0.501614 4 C -0.141833 8 C -0.148339 12 C -0.150265 16 B 0.013476 Electronic spatial extent (au): = 876.9002 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2596 Y= -0.4965 Z= -0.1897 Tot= 0.5915 Quadrupole moment (field-independent basis, Debye-Ang): XX= -50.7756 YY= -51.3452 ZZ= -48.0941 XY= -1.1238 XZ= -0.2353 YZ= -0.4011 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.7039 YY= -1.2736 ZZ= 1.9775 XY= -1.1238 XZ= -0.2353 YZ= -0.4011 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -15.2443 YYY= -11.9897 ZZZ= -2.5709 XYY= -5.0049 XXY= -6.1587 XXZ= 1.2448 XZZ= 0.4185 YZZ= -1.9292 YYZ= -0.1034 XYZ= -0.4581 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -633.4919 YYYY= -450.6719 ZZZZ= -257.6590 XXXY= -22.0561 XXXZ= -4.0955 YYYX= -22.3830 YYYZ= -2.3153 ZZZX= 2.4021 ZZZY= -1.0230 XXYY= -191.9041 XXZZ= -146.9872 YYZZ= -113.9417 XXYZ= 0.3834 YYXZ= -2.3424 ZZXY= -2.2762 N-N= 3.201510547289D+02 E-N=-1.246878006375D+03 KE= 2.612045434148D+02 B after Tr= -0.033050 -0.048041 0.022426 Rot= 0.999994 0.002600 -0.002178 -0.001043 Ang= 0.41 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=1.54668545 B2=1.5651076 B3=1.54085427 B4=1.09336829 B5=1.09418837 B6=1.0914254 B7=1.53945536 B8=1.0933121 B9=1.09103639 B10=1.09432328 B11=1.5398137 B12=1.09350543 B13=1.09279321 B14=1.09319962 B15=1.55945721 B16=1.19200267 B17=1.19471911 B18=1.11261384 B19=1.09144922 B20=1.09288062 B21=1.09086312 A1=114.95589089 A2=111.16405399 A3=110.29092494 A4=111.25826047 A5=112.21533571 A6=109.55602187 A7=110.53271384 A8=111.96837339 A9=111.00599759 A10=110.35006921 A11=110.70830739 A12=111.67792825 A13=111.27054136 A14=112.0632416 A15=123.7360259 A16=118.70581612 A17=105.45227554 A18=110.39828969 A19=111.53389604 A20=112.40613877 D1=-47.75643283 D2=-173.89175493 D3=-54.56437925 D4=66.50702193 D5=-166.72425618 D6=-179.71175314 D7=-59.6887244 D8=61.00241735 D9=73.18978768 D10=-179.43307978 D11=-59.87417984 D12=60.99167332 D13=137.23088206 D14=-148.05369372 D15=35.34591628 D16=-116.48667928 D17=178.69839002 D18=-62.32253677 D19=58.48618937 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-2\FOpt\RB3LYP\6-311+G(2d,p)\C6H15B1\ESSELMAN\23-May -2025\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ\\C6H15B (S)-(3,3-dimethylbuta n-2-yl)borane\\0,1\C,-0.0944906543,-0.0764995722,-0.031038581\C,0.0423 406045,0.1401089405,1.49427904\C,1.5034704968,0.0425018264,2.046668477 4\C,2.2180960414,-1.2130274596,1.5107688436\H,3.1954708274,-1.32564604 02,1.9877487244\H,1.6408299498,-2.1183743855,1.7213846107\H,2.38589781 15,-1.1641087013,0.4334300309\C,1.4681467769,-0.057373817,3.5824744254 \H,2.4822445802,-0.1212822241,3.9860245695\H,0.9851467815,0.8090172448 ,4.0368288438\H,0.9271815604,-0.9522751221,3.9050449256\C,2.3131241776 ,1.2883075262,1.6423724236\H,3.3382951564,1.2215401777,2.0169664783\H, 2.3694472148,1.3982670441,0.5565853222\H,1.8703172945,2.199541522,2.05 30548886\B,-0.8345531371,1.3270619036,1.9983691443\H,-0.5356097079,2.0 285775154,2.9145454581\H,-1.8949966375,1.5169111729,1.481870746\H,-0.5 216691873,-0.6959427962,1.9641939417\H,-1.142006577,-0.015566104,-0.33 14697839\H,0.4469644292,0.6872718554,-0.5948361108\H,0.284635474,-1.04 88167208,-0.3485997388\\Version=ES64L-G16RevC.01\State=1-A\HF=-262.585 6987\RMSD=5.594e-09\RMSF=3.322e-06\Dipole=0.1171059,-0.1915421,-0.0613 112\Quadrupole=-0.4074995,0.0814795,0.32602,1.3584081,-0.0527655,-0.70 43804\PG=C01 [X(C6H15B1)]\\@ The archive entry for this job was punched. IN-LAWS ARE LIKE SEEDS. YOU DON'T NEED THEM BUT THEY COME WITH THE TOMATO. Job cpu time: 0 days 1 hours 23 minutes 52.7 seconds. Elapsed time: 0 days 0 hours 5 minutes 20.6 seconds. File lengths (MBytes): RWF= 52 Int= 0 D2E= 0 Chk= 7 Scr= 1 Normal termination of Gaussian 16 at Fri May 23 09:19:23 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-1704971/262225/Gau-13071.chk" ----------------------------------------- C6H15B (S)-(3,3-dimethylbutan-2-yl)borane ----------------------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,-0.0944906543,-0.0764995722,-0.031038581 C,0,0.0423406045,0.1401089405,1.49427904 C,0,1.5034704968,0.0425018264,2.0466684774 C,0,2.2180960414,-1.2130274596,1.5107688436 H,0,3.1954708274,-1.3256460402,1.9877487244 H,0,1.6408299498,-2.1183743855,1.7213846107 H,0,2.3858978115,-1.1641087013,0.4334300309 C,0,1.4681467769,-0.057373817,3.5824744254 H,0,2.4822445802,-0.1212822241,3.9860245695 H,0,0.9851467815,0.8090172448,4.0368288438 H,0,0.9271815604,-0.9522751221,3.9050449256 C,0,2.3131241776,1.2883075262,1.6423724236 H,0,3.3382951564,1.2215401777,2.0169664783 H,0,2.3694472148,1.3982670441,0.5565853222 H,0,1.8703172945,2.199541522,2.0530548886 B,0,-0.8345531371,1.3270619036,1.9983691443 H,0,-0.5356097079,2.0285775154,2.9145454581 H,0,-1.8949966375,1.5169111729,1.481870746 H,0,-0.5216691873,-0.6959427962,1.9641939417 H,0,-1.142006577,-0.015566104,-0.3314697839 H,0,0.4469644292,0.6872718554,-0.5948361108 H,0,0.284635474,-1.0488167208,-0.3485997388 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) 1.0914 calculate D2E/DX2 analytically ! ! R3 R(1,21) 1.0929 calculate D2E/DX2 analytically ! ! R4 R(1,22) 1.0909 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.5651 calculate D2E/DX2 analytically ! ! R6 R(2,16) 1.5595 calculate D2E/DX2 analytically ! ! R7 R(2,19) 1.1126 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.5409 calculate D2E/DX2 analytically ! ! R9 R(3,8) 1.5395 calculate D2E/DX2 analytically ! ! R10 R(3,12) 1.5398 calculate D2E/DX2 analytically ! ! R11 R(4,5) 1.0934 calculate D2E/DX2 analytically ! ! R12 R(4,6) 1.0942 calculate D2E/DX2 analytically ! ! R13 R(4,7) 1.0914 calculate D2E/DX2 analytically ! ! R14 R(8,9) 1.0933 calculate D2E/DX2 analytically ! ! R15 R(8,10) 1.091 calculate D2E/DX2 analytically ! ! R16 R(8,11) 1.0943 calculate D2E/DX2 analytically ! ! R17 R(12,13) 1.0935 calculate D2E/DX2 analytically ! ! R18 R(12,14) 1.0928 calculate D2E/DX2 analytically ! ! R19 R(12,15) 1.0932 calculate D2E/DX2 analytically ! ! R20 R(16,17) 1.192 calculate D2E/DX2 analytically ! ! R21 R(16,18) 1.1947 calculate D2E/DX2 analytically ! ! A1 A(2,1,20) 110.3983 calculate D2E/DX2 analytically ! ! A2 A(2,1,21) 111.5339 calculate D2E/DX2 analytically ! ! A3 A(2,1,22) 112.4061 calculate D2E/DX2 analytically ! ! A4 A(20,1,21) 107.1263 calculate D2E/DX2 analytically ! ! A5 A(20,1,22) 107.6492 calculate D2E/DX2 analytically ! ! A6 A(21,1,22) 107.4905 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 114.9559 calculate D2E/DX2 analytically ! ! A8 A(1,2,16) 112.0632 calculate D2E/DX2 analytically ! ! A9 A(1,2,19) 105.4523 calculate D2E/DX2 analytically ! ! A10 A(3,2,16) 117.2795 calculate D2E/DX2 analytically ! ! A11 A(3,2,19) 106.1002 calculate D2E/DX2 analytically ! ! A12 A(16,2,19) 98.6482 calculate D2E/DX2 analytically ! ! A13 A(2,3,4) 111.1641 calculate D2E/DX2 analytically ! ! A14 A(2,3,8) 109.556 calculate D2E/DX2 analytically ! ! A15 A(2,3,12) 110.3501 calculate D2E/DX2 analytically ! ! A16 A(4,3,8) 107.743 calculate D2E/DX2 analytically ! ! A17 A(4,3,12) 108.9089 calculate D2E/DX2 analytically ! ! A18 A(8,3,12) 109.0561 calculate D2E/DX2 analytically ! ! A19 A(3,4,5) 110.2909 calculate D2E/DX2 analytically ! ! A20 A(3,4,6) 111.2583 calculate D2E/DX2 analytically ! ! A21 A(3,4,7) 112.2153 calculate D2E/DX2 analytically ! ! A22 A(5,4,6) 107.6023 calculate D2E/DX2 analytically ! ! A23 A(5,4,7) 107.3255 calculate D2E/DX2 analytically ! ! A24 A(6,4,7) 107.9507 calculate D2E/DX2 analytically ! ! A25 A(3,8,9) 110.5327 calculate D2E/DX2 analytically ! ! A26 A(3,8,10) 111.9684 calculate D2E/DX2 analytically ! ! A27 A(3,8,11) 111.006 calculate D2E/DX2 analytically ! ! A28 A(9,8,10) 107.6577 calculate D2E/DX2 analytically ! ! A29 A(9,8,11) 107.5729 calculate D2E/DX2 analytically ! ! A30 A(10,8,11) 107.9262 calculate D2E/DX2 analytically ! ! A31 A(3,12,13) 110.7083 calculate D2E/DX2 analytically ! ! A32 A(3,12,14) 111.6779 calculate D2E/DX2 analytically ! ! A33 A(3,12,15) 111.2705 calculate D2E/DX2 analytically ! ! A34 A(13,12,14) 107.349 calculate D2E/DX2 analytically ! ! A35 A(13,12,15) 107.5746 calculate D2E/DX2 analytically ! ! A36 A(14,12,15) 108.0752 calculate D2E/DX2 analytically ! ! A37 A(2,16,17) 123.736 calculate D2E/DX2 analytically ! ! A38 A(2,16,18) 118.7058 calculate D2E/DX2 analytically ! ! A39 A(17,16,18) 117.4752 calculate D2E/DX2 analytically ! ! D1 D(20,1,2,3) 178.6984 calculate D2E/DX2 analytically ! ! D2 D(20,1,2,16) -44.0707 calculate D2E/DX2 analytically ! ! D3 D(20,1,2,19) 62.2117 calculate D2E/DX2 analytically ! ! D4 D(21,1,2,3) -62.3225 calculate D2E/DX2 analytically ! ! D5 D(21,1,2,16) 74.9083 calculate D2E/DX2 analytically ! ! D6 D(21,1,2,19) -178.8092 calculate D2E/DX2 analytically ! ! D7 D(22,1,2,3) 58.4862 calculate D2E/DX2 analytically ! ! D8 D(22,1,2,16) -164.2829 calculate D2E/DX2 analytically ! ! D9 D(22,1,2,19) -58.0005 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,4) -47.7564 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,8) -166.7243 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,12) 73.1898 calculate D2E/DX2 analytically ! ! D13 D(16,2,3,4) 177.3216 calculate D2E/DX2 analytically ! ! D14 D(16,2,3,8) 58.3538 calculate D2E/DX2 analytically ! ! D15 D(16,2,3,12) -61.7322 calculate D2E/DX2 analytically ! ! D16 D(19,2,3,4) 68.3599 calculate D2E/DX2 analytically ! ! D17 D(19,2,3,8) -50.6079 calculate D2E/DX2 analytically ! ! D18 D(19,2,3,12) -170.6939 calculate D2E/DX2 analytically ! ! D19 D(1,2,16,17) -148.0537 calculate D2E/DX2 analytically ! ! D20 D(1,2,16,18) 35.3459 calculate D2E/DX2 analytically ! ! D21 D(3,2,16,17) -11.8967 calculate D2E/DX2 analytically ! ! D22 D(3,2,16,18) 171.5029 calculate D2E/DX2 analytically ! ! D23 D(19,2,16,17) 101.3096 calculate D2E/DX2 analytically ! ! D24 D(19,2,16,18) -75.2908 calculate D2E/DX2 analytically ! ! D25 D(2,3,4,5) -173.8918 calculate D2E/DX2 analytically ! ! D26 D(2,3,4,6) -54.5644 calculate D2E/DX2 analytically ! ! D27 D(2,3,4,7) 66.507 calculate D2E/DX2 analytically ! ! D28 D(8,3,4,5) -53.8427 calculate D2E/DX2 analytically ! ! D29 D(8,3,4,6) 65.4847 calculate D2E/DX2 analytically ! ! D30 D(8,3,4,7) -173.4439 calculate D2E/DX2 analytically ! ! D31 D(12,3,4,5) 64.3188 calculate D2E/DX2 analytically ! ! D32 D(12,3,4,6) -176.3538 calculate D2E/DX2 analytically ! ! D33 D(12,3,4,7) -55.2824 calculate D2E/DX2 analytically ! ! D34 D(2,3,8,9) -179.7118 calculate D2E/DX2 analytically ! ! D35 D(2,3,8,10) -59.6887 calculate D2E/DX2 analytically ! ! D36 D(2,3,8,11) 61.0024 calculate D2E/DX2 analytically ! ! D37 D(4,3,8,9) 59.2283 calculate D2E/DX2 analytically ! ! D38 D(4,3,8,10) 179.2513 calculate D2E/DX2 analytically ! ! D39 D(4,3,8,11) -60.0575 calculate D2E/DX2 analytically ! ! D40 D(12,3,8,9) -58.8385 calculate D2E/DX2 analytically ! ! D41 D(12,3,8,10) 61.1846 calculate D2E/DX2 analytically ! ! D42 D(12,3,8,11) -178.1243 calculate D2E/DX2 analytically ! ! D43 D(2,3,12,13) -179.4331 calculate D2E/DX2 analytically ! ! D44 D(2,3,12,14) -59.8742 calculate D2E/DX2 analytically ! ! D45 D(2,3,12,15) 60.9917 calculate D2E/DX2 analytically ! ! D46 D(4,3,12,13) -57.1506 calculate D2E/DX2 analytically ! ! D47 D(4,3,12,14) 62.4083 calculate D2E/DX2 analytically ! ! D48 D(4,3,12,15) -176.7259 calculate D2E/DX2 analytically ! ! D49 D(8,3,12,13) 60.1805 calculate D2E/DX2 analytically ! ! D50 D(8,3,12,14) 179.7394 calculate D2E/DX2 analytically ! ! D51 D(8,3,12,15) -59.3947 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 -0.094491 -0.076500 -0.031039 2 6 0 0.042341 0.140109 1.494279 3 6 0 1.503470 0.042502 2.046668 4 6 0 2.218096 -1.213027 1.510769 5 1 0 3.195471 -1.325646 1.987749 6 1 0 1.640830 -2.118374 1.721385 7 1 0 2.385898 -1.164109 0.433430 8 6 0 1.468147 -0.057374 3.582474 9 1 0 2.482245 -0.121282 3.986025 10 1 0 0.985147 0.809017 4.036829 11 1 0 0.927182 -0.952275 3.905045 12 6 0 2.313124 1.288308 1.642372 13 1 0 3.338295 1.221540 2.016966 14 1 0 2.369447 1.398267 0.556585 15 1 0 1.870317 2.199542 2.053055 16 5 0 -0.834553 1.327062 1.998369 17 1 0 -0.535610 2.028578 2.914545 18 1 0 -1.894997 1.516911 1.481871 19 1 0 -0.521669 -0.695943 1.964194 20 1 0 -1.142007 -0.015566 -0.331470 21 1 0 0.446964 0.687272 -0.594836 22 1 0 0.284635 -1.048817 -0.348600 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.546685 0.000000 3 C 2.623835 1.565108 0.000000 4 C 3.002819 2.562257 1.540854 0.000000 5 H 4.057058 3.512005 2.176733 1.093368 0.000000 6 H 3.201808 2.776237 2.189535 1.094188 1.765298 7 H 2.747899 2.884206 2.199347 1.091425 1.759946 8 C 3.936963 2.536234 1.539455 2.487956 2.671201 9 H 4.772669 3.497178 2.178515 2.718193 2.439732 10 H 4.300849 2.793006 2.194754 3.462630 3.693379 11 H 4.159754 2.790706 2.185235 2.732583 2.993421 12 C 3.234132 2.548872 1.539814 2.506597 2.780391 13 H 4.202767 3.507993 2.181191 2.727307 2.551355 14 H 2.931080 2.806716 2.192798 2.784283 3.185945 15 H 3.658453 2.809803 2.188021 3.472845 3.766596 16 B 2.576077 1.559457 2.668105 4.001059 4.824735 17 H 3.647246 2.432591 2.975828 4.479005 5.102032 18 H 2.840717 2.376765 3.747327 4.936692 5.852256 19 H 2.132403 1.112614 2.157149 2.824763 3.770174 20 H 1.091449 2.181805 3.557733 4.014729 5.090068 21 H 1.092881 2.197159 2.917101 3.343892 4.275029 22 H 1.090863 2.206457 2.900663 2.687468 3.742742 6 7 8 9 10 6 H 0.000000 7 H 1.767647 0.000000 8 C 2.782301 3.461735 0.000000 9 H 3.134478 3.703741 1.093312 0.000000 10 H 3.789568 4.340485 1.091036 1.763332 0.000000 11 H 2.576326 3.771583 1.094323 1.765029 1.767167 12 C 3.473284 2.735175 2.507756 2.740119 2.779688 13 H 3.758163 3.017610 2.753887 2.532427 3.128470 14 H 3.775501 2.565386 3.476670 3.752707 3.791517 15 H 4.336712 3.768707 2.755818 3.081728 2.579233 16 B 4.251502 4.361911 3.119051 4.129119 2.781186 17 H 4.832984 4.988425 2.968562 3.857124 2.249344 18 H 5.076883 5.158794 4.266338 5.302330 3.914607 19 H 2.599744 3.319091 2.643098 3.666269 2.971736 20 H 4.047245 3.788183 4.704637 5.638008 4.928159 21 H 3.829079 2.871307 4.364314 5.077441 4.664417 22 H 2.695933 2.245031 4.223388 4.947603 4.813964 11 12 13 14 15 11 H 0.000000 12 C 3.472857 0.000000 13 H 3.755500 1.093505 0.000000 14 H 4.337898 1.092793 1.761423 0.000000 15 H 3.775357 1.093200 1.764298 1.769348 0.000000 16 B 3.454634 3.167982 4.174224 3.514175 2.842628 17 H 3.465015 3.206510 4.057597 3.794288 2.561226 18 H 4.464677 4.217381 5.268863 4.365285 3.869086 19 H 2.435524 3.475179 4.310319 3.837399 3.756771 20 H 4.806976 4.187370 5.207561 3.888171 4.434722 21 H 4.813279 2.974710 3.932779 2.351005 3.365148 22 H 4.302985 3.679794 4.480543 3.339763 4.339834 16 17 18 19 20 16 B 0.000000 17 H 1.192003 0.000000 18 H 1.194719 2.040170 0.000000 19 H 2.047343 2.885546 2.648658 0.000000 20 H 2.706534 3.883665 2.490720 2.473419 0.000000 21 H 2.962487 3.883338 3.238178 3.065969 1.757320 22 H 3.522165 4.559745 3.832020 2.474603 1.761592 21 22 21 H 0.000000 22 H 1.760962 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 1.797101 -1.081783 0.002215 2 6 0 0.913639 0.131755 -0.370689 3 6 0 -0.600374 -0.015667 -0.002457 4 6 0 -1.154733 -1.377735 -0.462554 5 1 0 -2.234495 -1.423225 -0.296726 6 1 0 -0.976873 -1.538281 -1.530187 7 1 0 -0.706871 -2.210807 0.082074 8 6 0 -1.412249 1.084464 -0.709911 9 1 0 -2.473048 0.999366 -0.459320 10 1 0 -1.083204 2.083913 -0.421481 11 1 0 -1.321886 1.000828 -1.797285 12 6 0 -0.796509 0.114636 1.519245 13 1 0 -1.851501 0.002504 1.784144 14 1 0 -0.240286 -0.651492 2.065012 15 1 0 -0.468032 1.093259 1.879086 16 5 0 1.604275 1.486907 -0.026464 17 1 0 1.011457 2.467104 0.303161 18 1 0 2.788963 1.575624 -0.152940 19 1 0 0.956099 0.199479 -1.480428 20 1 0 2.829622 -0.909990 -0.307059 21 1 0 1.808678 -1.252959 1.081544 22 1 0 1.458756 -2.003886 -0.472370 --------------------------------------------------------------------- Rotational constants (GHZ): 3.0277925 2.1906954 1.8069024 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 320.1510547289 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-1704971/262225/Gau-13071.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) = -262.585698665 A.U. after 1 cycles NFock= 1 Conv=0.28D-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 0.66932677D+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= 9.24D-05 1.15D-03. 66 vectors produced by pass 4 Test12= 1.02D-14 1.45D-09 XBig12= 9.63D-08 3.34D-05. 30 vectors produced by pass 5 Test12= 1.02D-14 1.45D-09 XBig12= 7.67D-11 1.04D-06. 6 vectors produced by pass 6 Test12= 1.02D-14 1.45D-09 XBig12= 6.04D-14 2.43D-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 -- -10.18371 -10.16066 -10.15970 -10.15552 -10.15451 Alpha occ. eigenvalues -- -10.15391 -6.74232 -0.82627 -0.74264 -0.68679 Alpha occ. eigenvalues -- -0.68572 -0.63022 -0.54260 -0.48646 -0.46717 Alpha occ. eigenvalues -- -0.44412 -0.43195 -0.42341 -0.40055 -0.38973 Alpha occ. eigenvalues -- -0.38050 -0.36703 -0.36168 -0.34240 -0.34005 Alpha occ. eigenvalues -- -0.32116 -0.30611 -0.29678 Alpha virt. eigenvalues -- -0.05558 -0.00097 0.01749 0.02261 0.02291 Alpha virt. eigenvalues -- 0.03766 0.04424 0.04773 0.05217 0.05575 Alpha virt. eigenvalues -- 0.07425 0.07493 0.07877 0.08002 0.08760 Alpha virt. eigenvalues -- 0.09291 0.09472 0.10901 0.12206 0.12409 Alpha virt. eigenvalues -- 0.12510 0.12971 0.13329 0.14432 0.15985 Alpha virt. eigenvalues -- 0.16384 0.17379 0.17676 0.18133 0.19270 Alpha virt. eigenvalues -- 0.19926 0.20808 0.21070 0.21856 0.22510 Alpha virt. eigenvalues -- 0.23579 0.24040 0.24394 0.24749 0.25151 Alpha virt. eigenvalues -- 0.25574 0.26402 0.27154 0.27805 0.28295 Alpha virt. eigenvalues -- 0.29750 0.30360 0.30768 0.31312 0.36464 Alpha virt. eigenvalues -- 0.38532 0.38897 0.40924 0.42229 0.42732 Alpha virt. eigenvalues -- 0.43747 0.44879 0.45442 0.46116 0.48326 Alpha virt. eigenvalues -- 0.49528 0.50592 0.50883 0.52075 0.52833 Alpha virt. eigenvalues -- 0.53385 0.55110 0.56109 0.57824 0.59035 Alpha virt. eigenvalues -- 0.59241 0.59657 0.60028 0.61125 0.62746 Alpha virt. eigenvalues -- 0.63744 0.64127 0.64695 0.64989 0.66023 Alpha virt. eigenvalues -- 0.67258 0.68703 0.70435 0.71187 0.72928 Alpha virt. eigenvalues -- 0.74691 0.75426 0.75526 0.76540 0.77742 Alpha virt. eigenvalues -- 0.81149 0.82371 0.83764 0.84606 0.87104 Alpha virt. eigenvalues -- 0.90169 0.91536 0.92471 0.97889 0.98541 Alpha virt. eigenvalues -- 1.00618 1.00966 1.04649 1.06623 1.07130 Alpha virt. eigenvalues -- 1.09358 1.12858 1.13999 1.16094 1.16560 Alpha virt. eigenvalues -- 1.20601 1.22167 1.22980 1.24056 1.24864 Alpha virt. eigenvalues -- 1.26000 1.27235 1.28365 1.31685 1.37624 Alpha virt. eigenvalues -- 1.38564 1.39639 1.42050 1.44723 1.49030 Alpha virt. eigenvalues -- 1.49257 1.50938 1.51515 1.52574 1.55820 Alpha virt. eigenvalues -- 1.57189 1.58636 1.64289 1.73496 1.75536 Alpha virt. eigenvalues -- 1.81390 1.83378 1.84545 1.87736 1.88136 Alpha virt. eigenvalues -- 1.89043 1.90488 1.91669 1.92659 1.95967 Alpha virt. eigenvalues -- 1.96964 1.99716 2.00840 2.01303 2.03115 Alpha virt. eigenvalues -- 2.06093 2.10289 2.13921 2.16182 2.19332 Alpha virt. eigenvalues -- 2.20924 2.22452 2.24166 2.25356 2.27478 Alpha virt. eigenvalues -- 2.29830 2.31354 2.33117 2.33524 2.35257 Alpha virt. eigenvalues -- 2.37542 2.38056 2.39266 2.39762 2.41235 Alpha virt. eigenvalues -- 2.41507 2.42563 2.43143 2.46714 2.48704 Alpha virt. eigenvalues -- 2.49478 2.51005 2.53374 2.56604 2.65649 Alpha virt. eigenvalues -- 2.69283 2.69666 2.72296 2.73098 2.75629 Alpha virt. eigenvalues -- 2.78306 2.78669 2.79122 2.82570 2.86434 Alpha virt. eigenvalues -- 2.91871 2.93241 2.97483 3.01824 3.03767 Alpha virt. eigenvalues -- 3.08922 3.17104 3.18383 3.18795 3.22510 Alpha virt. eigenvalues -- 3.23560 3.24123 3.26693 3.29338 3.30597 Alpha virt. eigenvalues -- 3.33433 3.35200 3.40950 3.47629 3.47778 Alpha virt. eigenvalues -- 3.53335 3.54322 3.57091 3.59145 3.59723 Alpha virt. eigenvalues -- 3.60965 3.62395 3.66246 3.67564 3.68516 Alpha virt. eigenvalues -- 3.70220 3.71658 3.73737 3.76482 3.85112 Alpha virt. eigenvalues -- 3.88676 3.92173 3.95099 3.98317 4.01109 Alpha virt. eigenvalues -- 4.08987 4.16385 4.22897 4.23580 4.23936 Alpha virt. eigenvalues -- 4.26385 4.27755 4.29936 4.35413 4.35903 Alpha virt. eigenvalues -- 4.42179 4.50521 4.51077 4.54202 14.71469 Alpha virt. eigenvalues -- 23.77898 23.90593 24.01090 24.03459 24.07126 Alpha virt. eigenvalues -- 24.08720 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.214414 0.132533 0.069502 -0.017928 0.003427 -0.014715 2 C 0.132533 5.637877 -0.082879 0.002677 0.025347 0.002675 3 C 0.069502 -0.082879 5.081648 0.137203 -0.020455 -0.010954 4 C -0.017928 0.002677 0.137203 5.304553 0.403583 0.395200 5 H 0.003427 0.025347 -0.020455 0.403583 0.560653 -0.029587 6 H -0.014715 0.002675 -0.010954 0.395200 -0.029587 0.563097 7 H 0.008101 -0.028733 -0.026109 0.419613 -0.030241 -0.032279 8 C -0.085887 0.113951 0.054507 -0.022198 -0.019441 -0.013330 9 H 0.000300 0.024982 -0.020776 -0.020206 0.002069 -0.000037 10 H -0.002627 -0.004061 -0.035095 0.024409 0.000196 -0.000121 11 H 0.002384 -0.034433 0.015878 -0.014901 -0.000184 0.001188 12 C 0.024064 -0.028812 0.276110 -0.062269 -0.014846 0.018547 13 H 0.000313 0.027176 -0.019655 -0.021243 0.001767 -0.000005 14 H -0.003785 -0.005522 -0.007294 -0.013188 0.000038 -0.000104 15 H 0.003413 -0.021083 -0.011285 0.025996 -0.000021 -0.000438 16 B -0.023916 0.221796 0.048524 -0.014635 -0.000461 0.000639 17 H -0.010234 -0.085170 0.028629 -0.003708 -0.000001 0.000032 18 H 0.015037 -0.096521 0.003413 -0.000045 0.000011 -0.000011 19 H -0.038795 0.355028 0.002993 -0.024215 0.000005 0.002016 20 H 0.430318 -0.063873 0.010078 0.001037 0.000007 -0.000133 21 H 0.403885 -0.033796 0.019573 -0.013342 -0.000063 0.000204 22 H 0.440213 -0.049755 -0.015170 0.009844 0.000244 -0.000435 7 8 9 10 11 12 1 C 0.008101 -0.085887 0.000300 -0.002627 0.002384 0.024064 2 C -0.028733 0.113951 0.024982 -0.004061 -0.034433 -0.028812 3 C -0.026109 0.054507 -0.020776 -0.035095 0.015878 0.276110 4 C 0.419613 -0.022198 -0.020206 0.024409 -0.014901 -0.062269 5 H -0.030241 -0.019441 0.002069 0.000196 -0.000184 -0.014846 6 H -0.032279 -0.013330 -0.000037 -0.000121 0.001188 0.018547 7 H 0.568940 0.020894 0.000095 -0.000454 0.000022 -0.013269 8 C 0.020894 5.441295 0.409403 0.414332 0.378202 -0.132478 9 H 0.000095 0.409403 0.561495 -0.029715 -0.029673 -0.018478 10 H -0.000454 0.414332 -0.029715 0.558140 -0.030999 -0.017448 11 H 0.000022 0.378202 -0.029673 -0.030999 0.568260 0.026777 12 C -0.013269 -0.132478 -0.018478 -0.017448 0.026777 5.283799 13 H -0.000055 -0.024254 0.002633 -0.000162 -0.000037 0.416529 14 H 0.001675 0.028530 0.000047 -0.000086 -0.000465 0.380465 15 H 0.000069 -0.014895 -0.000042 0.001733 -0.000090 0.398515 16 B -0.001837 -0.041054 0.000466 0.000028 -0.000713 -0.022016 17 H 0.000013 -0.001214 0.000160 -0.001514 0.000292 -0.009599 18 H -0.000006 0.000630 0.000013 0.000044 -0.000072 0.000249 19 H -0.000329 -0.003136 0.000083 -0.001074 0.003244 0.003983 20 H 0.000290 -0.000124 0.000019 -0.000021 -0.000021 0.002922 21 H -0.000619 0.003188 0.000001 -0.000007 0.000015 -0.008014 22 H -0.003680 -0.001618 -0.000013 0.000022 0.000020 -0.003016 13 14 15 16 17 18 1 C 0.000313 -0.003785 0.003413 -0.023916 -0.010234 0.015037 2 C 0.027176 -0.005522 -0.021083 0.221796 -0.085170 -0.096521 3 C -0.019655 -0.007294 -0.011285 0.048524 0.028629 0.003413 4 C -0.021243 -0.013188 0.025996 -0.014635 -0.003708 -0.000045 5 H 0.001767 0.000038 -0.000021 -0.000461 -0.000001 0.000011 6 H -0.000005 -0.000104 -0.000438 0.000639 0.000032 -0.000011 7 H -0.000055 0.001675 0.000069 -0.001837 0.000013 -0.000006 8 C -0.024254 0.028530 -0.014895 -0.041054 -0.001214 0.000630 9 H 0.002633 0.000047 -0.000042 0.000466 0.000160 0.000013 10 H -0.000162 -0.000086 0.001733 0.000028 -0.001514 0.000044 11 H -0.000037 -0.000465 -0.000090 -0.000713 0.000292 -0.000072 12 C 0.416529 0.380465 0.398515 -0.022016 -0.009599 0.000249 13 H 0.559436 -0.030176 -0.029138 0.000331 -0.000000 0.000024 14 H -0.030176 0.569033 -0.031341 -0.002019 0.000267 -0.000041 15 H -0.029138 -0.031341 0.560686 -0.000350 -0.000731 0.000107 16 B 0.000331 -0.002019 -0.000350 3.855567 0.466437 0.470182 17 H -0.000000 0.000267 -0.000731 0.466437 0.658563 -0.018999 18 H 0.000024 -0.000041 0.000107 0.470182 -0.018999 0.651735 19 H -0.000374 -0.000277 -0.000080 -0.019160 0.004617 0.000506 20 H 0.000029 0.000010 -0.000022 -0.007040 0.000419 0.001185 21 H -0.000190 -0.000982 0.000029 -0.005943 0.000200 0.000473 22 H -0.000022 -0.000235 0.000040 0.005457 -0.000264 0.000135 19 20 21 22 1 C -0.038795 0.430318 0.403885 0.440213 2 C 0.355028 -0.063873 -0.033796 -0.049755 3 C 0.002993 0.010078 0.019573 -0.015170 4 C -0.024215 0.001037 -0.013342 0.009844 5 H 0.000005 0.000007 -0.000063 0.000244 6 H 0.002016 -0.000133 0.000204 -0.000435 7 H -0.000329 0.000290 -0.000619 -0.003680 8 C -0.003136 -0.000124 0.003188 -0.001618 9 H 0.000083 0.000019 0.000001 -0.000013 10 H -0.001074 -0.000021 -0.000007 0.000022 11 H 0.003244 -0.000021 0.000015 0.000020 12 C 0.003983 0.002922 -0.008014 -0.003016 13 H -0.000374 0.000029 -0.000190 -0.000022 14 H -0.000277 0.000010 -0.000982 -0.000235 15 H -0.000080 -0.000022 0.000029 0.000040 16 B -0.019160 -0.007040 -0.005943 0.005457 17 H 0.004617 0.000419 0.000200 -0.000264 18 H 0.000506 0.001185 0.000473 0.000135 19 H 0.604002 -0.004099 0.008256 -0.012674 20 H -0.004099 0.558485 -0.027640 -0.029703 21 H 0.008256 -0.027640 0.572940 -0.036873 22 H -0.012674 -0.029703 -0.036873 0.578772 Mulliken charges: 1 1 C -0.550017 2 C -0.009405 3 C 0.501614 4 C -0.496238 5 H 0.117953 6 H 0.118550 7 H 0.117901 8 C -0.505303 9 H 0.117174 10 H 0.124481 11 H 0.115309 12 C -0.501715 13 H 0.117073 14 H 0.115450 15 H 0.118928 16 B 0.069717 17 H -0.028192 18 H -0.028049 19 H 0.119480 20 H 0.127876 21 H 0.118704 22 H 0.118709 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.184727 2 C 0.110074 3 C 0.501614 4 C -0.141833 8 C -0.148340 12 C -0.150265 16 B 0.013476 APT charges: 1 1 C 0.072682 2 C -0.176853 3 C 0.138802 4 C 0.029347 5 H -0.027806 6 H -0.025446 7 H -0.018657 8 C 0.027778 9 H -0.027280 10 H -0.008541 11 H -0.026055 12 C 0.028030 13 H -0.023529 14 H -0.020065 15 H -0.019096 16 B 0.545118 17 H -0.179406 18 H -0.198678 19 H -0.028411 20 H -0.018395 21 H -0.017813 22 H -0.025727 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.010748 2 C -0.205264 3 C 0.138802 4 C -0.042562 8 C -0.034099 12 C -0.034660 16 B 0.167034 Electronic spatial extent (au): = 876.9003 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2596 Y= -0.4965 Z= -0.1898 Tot= 0.5915 Quadrupole moment (field-independent basis, Debye-Ang): XX= -50.7756 YY= -51.3452 ZZ= -48.0941 XY= -1.1238 XZ= -0.2353 YZ= -0.4011 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.7039 YY= -1.2736 ZZ= 1.9775 XY= -1.1238 XZ= -0.2353 YZ= -0.4011 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -15.2443 YYY= -11.9897 ZZZ= -2.5709 XYY= -5.0049 XXY= -6.1587 XXZ= 1.2448 XZZ= 0.4185 YZZ= -1.9292 YYZ= -0.1035 XYZ= -0.4581 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -633.4919 YYYY= -450.6719 ZZZZ= -257.6590 XXXY= -22.0561 XXXZ= -4.0955 YYYX= -22.3830 YYYZ= -2.3153 ZZZX= 2.4021 ZZZY= -1.0230 XXYY= -191.9042 XXZZ= -146.9872 YYZZ= -113.9417 XXYZ= 0.3834 YYXZ= -2.3424 ZZXY= -2.2762 N-N= 3.201510547289D+02 E-N=-1.246878002666D+03 KE= 2.612045424373D+02 Exact polarizability: 94.183 0.984 89.751 -0.123 0.649 79.710 Approx polarizability: 122.247 0.558 121.359 -0.363 0.968 117.717 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 --- -11.1802 -8.9121 0.0003 0.0004 0.0006 4.8748 Low frequencies --- 71.4422 135.2098 205.9125 Diagonal vibrational polarizability: 4.4100452 2.4481372 2.6495681 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 -- 71.4378 135.2087 205.9118 Red. masses -- 2.0164 1.2701 1.0409 Frc consts -- 0.0061 0.0137 0.0260 IR Inten -- 0.3063 0.7928 0.2397 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 -0.01 -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 -0.04 0.03 -0.09 -0.02 -0.02 0.04 0.02 -0.01 0.01 5 1 -0.04 0.04 -0.08 -0.02 0.01 0.01 0.04 -0.08 0.14 6 1 -0.06 0.10 -0.11 0.01 -0.07 0.05 -0.10 0.05 -0.02 7 1 -0.05 -0.02 -0.16 -0.05 0.00 0.09 0.14 -0.00 -0.08 8 6 0.02 0.05 0.07 0.02 -0.01 -0.05 0.01 0.00 0.01 9 1 0.01 0.03 0.04 0.03 0.11 0.04 -0.00 -0.04 -0.07 10 1 0.01 0.03 0.17 0.13 -0.01 -0.16 -0.04 -0.00 0.08 11 1 0.04 0.15 0.07 -0.06 -0.12 -0.04 0.08 0.06 0.01 12 6 0.01 -0.10 0.00 -0.00 0.03 -0.01 -0.01 0.01 0.00 13 1 -0.00 -0.01 -0.01 0.00 0.02 -0.01 -0.03 0.12 -0.02 14 1 -0.07 -0.20 -0.05 0.01 0.05 0.00 -0.10 -0.05 0.01 15 1 0.11 -0.16 0.08 -0.02 0.04 -0.03 0.09 -0.03 0.02 16 5 -0.01 0.01 -0.16 -0.01 -0.03 0.10 -0.00 0.01 -0.04 17 1 0.06 -0.05 0.13 0.07 -0.21 0.78 0.04 -0.06 0.22 18 1 -0.05 0.06 -0.50 -0.07 0.09 -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 -0.00 -0.02 0.04 -0.01 0.00 -0.16 0.08 0.15 0.45 21 1 0.13 0.32 0.22 0.14 0.12 -0.02 -0.43 -0.29 -0.03 22 1 -0.02 -0.05 0.43 -0.03 -0.00 0.08 0.23 0.08 -0.36 4 5 6 A A A Frequencies -- 216.0928 231.5570 266.2594 Red. masses -- 1.2643 1.6747 1.1111 Frc consts -- 0.0348 0.0529 0.0464 IR Inten -- 0.1247 0.1403 0.0498 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 -0.07 -0.00 0.03 -0.04 0.01 -0.04 0.01 -0.00 -0.01 5 1 -0.02 -0.05 0.33 -0.02 0.02 0.04 0.02 -0.04 0.06 6 1 -0.36 0.08 -0.03 -0.12 0.04 -0.06 -0.05 0.02 -0.02 7 1 0.11 -0.02 -0.16 -0.00 -0.01 -0.10 0.07 0.00 -0.05 8 6 0.02 -0.01 -0.04 -0.06 -0.01 0.00 -0.03 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 -0.14 -0.01 0.14 0.13 0.00 -0.26 -0.30 0.00 0.33 11 1 0.22 0.13 -0.03 -0.39 -0.20 -0.01 0.25 0.27 0.02 12 6 0.06 0.02 -0.02 0.16 -0.00 -0.04 0.04 0.04 -0.02 13 1 0.03 0.37 -0.00 0.21 -0.11 0.10 0.10 -0.32 0.06 14 1 -0.19 -0.18 -0.05 0.32 0.07 -0.10 0.35 0.28 0.01 15 1 0.39 -0.10 0.00 0.10 0.04 -0.10 -0.29 0.18 -0.12 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 -0.01 -0.08 -0.02 0.01 0.04 -0.06 0.13 18 1 -0.05 0.03 0.27 -0.01 -0.00 0.28 0.01 -0.03 -0.01 19 1 0.02 -0.02 -0.02 0.07 -0.05 -0.06 0.01 -0.04 -0.03 20 1 0.02 0.02 -0.08 0.02 0.02 0.32 -0.02 -0.05 0.01 21 1 0.12 0.09 0.01 -0.27 0.00 0.10 -0.02 0.04 0.03 22 1 0.03 -0.02 0.09 0.07 0.00 0.03 -0.05 -0.03 0.07 7 8 9 A A A Frequencies -- 273.3708 291.4231 346.5877 Red. masses -- 1.4133 1.5843 2.2991 Frc consts -- 0.0622 0.0793 0.1627 IR Inten -- 0.0235 0.0167 0.0297 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 0.09 -0.02 -0.01 0.07 -0.00 -0.02 0.04 -0.01 -0.11 5 1 0.04 0.02 -0.35 0.13 -0.21 0.33 0.02 -0.06 -0.25 6 1 0.42 -0.17 0.06 -0.27 0.21 -0.11 0.18 0.10 -0.10 7 1 -0.10 0.04 0.23 0.39 -0.02 -0.32 0.01 -0.04 -0.13 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 -0.23 -0.00 0.14 -0.09 -0.01 -0.09 0.03 -0.01 0.18 11 1 -0.02 0.10 0.02 -0.27 -0.11 0.01 -0.19 0.12 0.11 12 6 0.06 0.03 -0.01 -0.08 0.03 -0.01 -0.05 0.18 -0.02 13 1 0.03 0.36 0.00 -0.10 0.10 -0.08 -0.07 0.32 -0.05 14 1 -0.18 -0.17 -0.05 -0.16 0.00 0.03 -0.12 0.27 0.19 15 1 0.38 -0.09 0.01 -0.04 0.02 0.00 -0.01 0.25 -0.22 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 -0.08 -0.11 0.00 -0.03 -0.03 -0.09 0.11 0.08 -0.01 21 1 -0.10 0.05 0.03 0.08 0.10 0.02 0.15 -0.07 -0.01 22 1 -0.17 -0.01 0.07 -0.06 -0.01 0.11 0.24 -0.09 -0.03 10 11 12 A A A Frequencies -- 356.3422 378.9513 431.4172 Red. masses -- 1.9188 2.1223 2.0393 Frc consts -- 0.1436 0.1796 0.2236 IR Inten -- 0.3344 0.0653 0.8022 Atom AN X Y Z X Y Z X Y Z 1 6 0.11 0.10 0.01 -0.10 -0.02 0.00 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 -0.09 -0.04 0.09 0.14 -0.08 0.09 -0.05 0.04 0.06 5 1 -0.11 0.09 -0.02 0.18 -0.29 0.28 -0.04 0.23 0.17 6 1 0.02 -0.30 0.15 0.01 -0.16 0.08 -0.18 -0.11 0.06 7 1 -0.22 0.04 0.33 0.39 0.07 0.11 -0.14 0.04 0.12 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 -0.03 0.02 0.17 0.28 0.05 0.12 -0.19 0.01 0.08 11 1 -0.08 0.20 0.03 -0.01 0.23 0.04 -0.24 0.06 0.03 12 6 -0.06 -0.04 -0.07 -0.04 -0.03 -0.06 -0.05 -0.02 -0.10 13 1 -0.08 -0.06 -0.14 -0.06 -0.07 -0.14 -0.09 -0.05 -0.27 14 1 -0.09 -0.06 -0.06 -0.07 -0.04 -0.05 -0.12 -0.04 -0.05 15 1 -0.10 -0.05 -0.01 -0.10 -0.03 0.00 -0.13 -0.03 -0.01 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 -0.04 -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 0.00 -0.04 -0.09 -0.03 -0.06 -0.09 0.23 0.03 0.01 20 1 0.14 0.29 0.21 -0.10 -0.14 -0.04 0.04 -0.31 -0.03 21 1 -0.05 0.07 0.00 -0.09 0.11 0.03 0.02 -0.12 0.01 22 1 0.35 0.05 -0.08 -0.18 -0.05 0.12 -0.17 -0.05 0.02 13 14 15 A A A Frequencies -- 451.1393 490.0366 649.8028 Red. masses -- 2.5466 2.3627 2.8792 Frc consts -- 0.3054 0.3343 0.7163 IR Inten -- 0.1636 0.7715 0.9352 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 0.10 0.17 0.06 0.00 -0.08 0.01 -0.06 -0.15 -0.05 5 1 0.10 0.03 0.01 0.02 -0.22 0.05 -0.07 -0.31 -0.12 6 1 0.19 0.15 0.08 0.01 -0.20 0.03 0.03 -0.08 -0.05 7 1 0.18 0.24 0.11 0.15 0.06 0.11 0.02 -0.12 -0.07 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 -0.27 0.16 -0.24 0.01 0.08 0.02 0.04 0.07 -0.06 11 1 -0.08 -0.09 -0.09 -0.13 0.21 -0.06 0.03 0.08 -0.05 12 6 -0.01 -0.07 0.06 0.07 -0.01 -0.09 -0.03 0.01 0.17 13 1 -0.01 -0.20 0.03 0.13 0.02 0.17 0.00 0.03 0.31 14 1 0.01 -0.19 -0.13 0.19 -0.04 -0.25 0.03 0.02 0.12 15 1 -0.06 -0.15 0.32 0.21 -0.04 -0.14 0.03 0.01 0.12 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 -0.04 -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 0.08 0.07 0.03 -0.00 0.08 -0.15 0.13 -0.26 0.08 21 1 0.10 -0.06 0.01 0.28 -0.21 -0.01 -0.05 -0.04 0.02 22 1 0.22 -0.12 0.00 0.07 -0.01 -0.07 -0.01 -0.08 0.04 16 17 18 A A A Frequencies -- 792.4135 846.7793 878.1318 Red. masses -- 2.0641 1.5901 1.3395 Frc consts -- 0.7636 0.6718 0.6086 IR Inten -- 2.5304 6.4526 5.4742 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 0.02 0.10 0.04 -0.01 0.03 0.02 -0.00 0.07 0.02 5 1 0.01 -0.03 -0.03 -0.02 -0.09 -0.04 -0.00 -0.08 -0.03 6 1 0.12 0.17 0.05 0.08 0.09 0.03 0.09 0.09 0.04 7 1 0.10 0.14 0.03 0.07 0.07 0.01 0.10 0.13 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 -0.13 0.07 0.10 -0.08 0.03 0.12 -0.10 0.06 11 1 0.14 -0.11 0.07 0.11 -0.09 0.06 0.09 -0.03 0.03 12 6 -0.01 -0.01 -0.12 -0.02 -0.01 -0.09 -0.02 -0.01 -0.00 13 1 0.03 0.00 0.02 0.03 0.01 0.11 0.01 0.02 0.13 14 1 0.07 -0.01 -0.21 0.08 -0.01 -0.20 0.04 0.01 -0.04 15 1 0.07 -0.02 -0.18 0.08 -0.02 -0.15 0.05 -0.00 -0.08 16 5 0.02 0.16 0.00 0.13 -0.06 -0.02 -0.04 -0.01 0.04 17 1 0.29 0.29 0.17 -0.45 -0.39 -0.08 0.09 0.13 -0.13 18 1 0.06 -0.07 0.21 0.09 0.59 0.07 -0.06 -0.14 -0.25 19 1 -0.27 -0.48 -0.04 -0.08 0.06 0.04 0.11 0.58 -0.03 20 1 -0.00 0.01 -0.06 -0.05 0.12 0.01 0.16 -0.24 0.21 21 1 0.17 -0.23 0.01 -0.03 0.12 -0.01 -0.22 0.29 0.03 22 1 0.09 -0.06 -0.07 0.05 0.00 0.02 0.05 -0.19 0.23 19 20 21 A A A Frequencies -- 928.4698 930.1843 945.6503 Red. masses -- 1.7769 1.7510 1.5115 Frc consts -- 0.9025 0.8926 0.7964 IR Inten -- 0.5494 0.2729 11.6239 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 -0.03 -0.08 0.05 -0.10 -0.08 -0.05 0.02 0.01 -0.04 5 1 -0.06 -0.10 -0.16 -0.09 -0.43 -0.09 0.04 0.11 0.11 6 1 0.12 0.30 0.02 0.07 -0.16 -0.01 -0.09 -0.21 -0.02 7 1 -0.09 -0.29 -0.21 0.17 0.12 0.04 0.00 0.09 0.10 8 6 -0.05 0.09 0.02 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 -0.13 0.20 -0.25 -0.18 0.09 -0.08 -0.10 0.07 -0.06 11 1 0.18 -0.24 0.07 -0.01 -0.20 0.07 -0.06 -0.01 -0.02 12 6 0.08 -0.01 -0.13 -0.00 0.09 -0.01 0.01 -0.03 0.04 13 1 -0.01 -0.04 -0.48 0.02 -0.15 -0.04 -0.01 0.06 -0.03 14 1 -0.11 -0.02 0.04 0.02 -0.14 -0.35 -0.04 0.06 0.22 15 1 -0.12 0.01 -0.02 -0.04 -0.06 0.43 -0.02 0.04 -0.10 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 0.04 -0.04 0.08 -0.01 0.05 0.00 -0.11 0.37 0.03 21 1 -0.08 0.12 0.01 0.03 0.02 0.01 0.05 0.24 0.03 22 1 0.06 -0.10 0.10 0.08 -0.07 0.03 0.43 -0.37 0.19 22 23 24 A A A Frequencies -- 961.7222 1003.6460 1021.7002 Red. masses -- 1.2210 1.2801 1.6708 Frc consts -- 0.6654 0.7597 1.0276 IR Inten -- 1.5081 3.3309 1.7063 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 0.02 -0.03 0.06 -0.04 0.04 0.01 0.06 -0.04 -0.07 5 1 -0.01 0.14 -0.11 -0.04 -0.21 -0.09 0.08 0.37 0.18 6 1 0.05 0.34 0.01 0.13 0.08 0.03 -0.27 -0.29 -0.08 7 1 -0.15 -0.30 -0.21 0.13 0.13 0.01 -0.19 -0.10 0.06 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 0.17 -0.20 0.27 0.19 -0.12 0.04 0.24 -0.12 -0.01 11 1 -0.18 0.37 -0.11 0.15 -0.03 0.04 0.30 -0.15 0.10 12 6 -0.00 0.07 0.00 0.07 0.00 0.04 0.01 0.05 0.01 13 1 0.02 -0.15 -0.00 -0.03 -0.02 -0.34 -0.00 -0.05 -0.09 14 1 0.01 -0.13 -0.30 -0.15 -0.01 0.23 -0.02 -0.06 -0.10 15 1 -0.01 -0.06 0.37 -0.16 0.04 0.16 -0.04 -0.01 0.20 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 -0.01 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 -0.03 0.11 0.01 -0.14 0.22 -0.16 0.01 0.02 -0.00 21 1 0.02 0.07 0.01 0.19 -0.15 0.00 0.11 -0.10 0.03 22 1 0.12 -0.10 0.05 0.06 0.05 -0.12 0.09 -0.08 0.01 25 26 27 A A A Frequencies -- 1066.9952 1096.0069 1102.2895 Red. masses -- 1.5295 1.7538 1.4894 Frc consts -- 1.0259 1.2412 1.0662 IR Inten -- 10.4804 18.5751 5.2805 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.03 0.00 -0.09 0.00 -0.06 -0.02 -0.07 0.06 2 6 0.07 -0.07 -0.07 0.14 -0.09 0.07 -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 0.06 -0.04 -0.00 0.00 0.00 -0.01 -0.00 -0.03 0.07 5 1 0.05 0.26 0.06 0.00 0.01 0.01 -0.04 -0.00 -0.13 6 1 -0.13 -0.02 -0.04 -0.01 -0.03 -0.00 0.10 0.29 0.04 7 1 -0.17 -0.19 -0.04 -0.00 0.01 0.01 -0.05 -0.19 -0.15 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 -0.08 0.13 -0.12 0.08 -0.19 0.07 10 1 -0.05 0.10 -0.16 0.05 -0.01 -0.04 -0.15 0.12 -0.07 11 1 0.15 -0.22 0.09 0.11 -0.08 0.04 -0.07 -0.06 0.00 12 6 -0.08 0.02 -0.02 -0.02 0.02 -0.01 -0.05 -0.05 0.01 13 1 0.02 -0.01 0.36 0.01 -0.03 0.08 -0.01 0.10 0.22 14 1 0.14 -0.01 -0.30 0.03 -0.02 -0.10 0.08 0.08 0.06 15 1 0.14 -0.05 -0.03 0.04 -0.02 0.05 0.09 0.00 -0.27 16 5 -0.02 0.00 0.11 -0.05 0.07 -0.12 -0.00 -0.01 -0.05 17 1 0.10 0.22 -0.31 0.17 -0.01 0.50 -0.11 -0.14 0.13 18 1 -0.06 0.00 -0.35 0.03 -0.28 0.38 0.02 -0.09 0.12 19 1 0.18 -0.20 -0.06 0.23 0.06 0.06 0.39 0.29 -0.05 20 1 -0.08 0.13 -0.08 -0.10 0.29 0.04 -0.12 0.23 -0.12 21 1 0.06 -0.04 -0.01 -0.04 0.30 -0.02 0.25 -0.16 0.04 22 1 0.01 0.05 -0.07 0.21 -0.19 0.10 0.18 -0.07 -0.07 28 29 30 A A A Frequencies -- 1199.7468 1232.3988 1244.4829 Red. masses -- 1.8644 1.8976 1.4212 Frc consts -- 1.5812 1.6981 1.2968 IR Inten -- 8.3134 2.0277 8.4017 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 0.06 0.01 0.03 0.03 -0.06 0.04 0.01 -0.02 -0.02 5 1 0.05 0.23 0.01 -0.00 0.10 -0.10 0.01 0.01 0.02 6 1 -0.03 0.15 -0.00 -0.09 0.13 -0.02 -0.07 -0.07 -0.02 7 1 -0.08 -0.10 -0.03 -0.13 -0.22 -0.10 -0.06 -0.05 0.01 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 -0.16 0.18 -0.17 0.06 -0.08 0.09 0.06 -0.09 0.12 11 1 0.02 -0.27 0.07 0.03 -0.00 0.01 -0.03 0.08 -0.03 12 6 0.02 0.05 0.03 0.03 -0.08 0.02 0.01 -0.04 -0.01 13 1 0.00 -0.10 -0.09 -0.02 0.18 -0.08 -0.01 0.08 -0.05 14 1 -0.08 -0.08 -0.04 -0.03 0.08 0.29 0.01 0.04 0.08 15 1 -0.06 0.00 0.22 -0.10 0.06 -0.21 -0.01 0.02 -0.15 16 5 0.03 0.01 -0.04 -0.01 -0.01 0.02 -0.05 -0.07 -0.03 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 0.19 19 1 0.41 0.10 0.03 0.27 -0.55 0.05 -0.06 0.37 -0.02 20 1 0.10 -0.22 0.03 0.09 -0.03 0.15 -0.04 0.02 -0.08 21 1 -0.16 0.00 -0.02 -0.19 0.28 -0.04 0.06 -0.12 0.02 22 1 -0.16 0.08 0.03 0.01 -0.13 0.15 -0.07 0.11 -0.09 31 32 33 A A A Frequencies -- 1258.8550 1285.9455 1312.1138 Red. masses -- 2.4941 1.7303 2.2115 Frc consts -- 2.3287 1.6859 2.2432 IR Inten -- 5.2488 11.1734 33.5439 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 -0.08 -0.00 0.06 -0.02 0.02 -0.05 -0.00 0.01 0.03 5 1 -0.10 -0.26 -0.18 0.01 -0.09 0.12 -0.02 0.02 -0.07 6 1 0.22 0.14 0.07 0.04 -0.15 -0.00 0.03 0.11 0.02 7 1 0.18 -0.01 -0.16 0.04 0.14 0.10 0.05 0.01 -0.03 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 0.23 -0.07 -0.12 -0.03 -0.00 0.06 -0.05 0.09 -0.11 11 1 0.27 -0.05 0.08 -0.07 0.10 -0.05 -0.04 -0.12 0.03 12 6 -0.09 -0.02 0.03 -0.02 0.02 -0.03 0.02 0.03 0.02 13 1 -0.01 0.05 0.33 0.00 -0.07 0.01 0.02 -0.06 0.01 14 1 0.16 0.11 -0.03 0.05 -0.03 -0.18 -0.10 -0.05 0.04 15 1 0.18 -0.06 -0.08 0.08 -0.02 -0.02 -0.07 0.01 0.16 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 0.39 0.16 -0.07 18 1 -0.01 0.29 0.10 -0.04 0.29 0.08 -0.11 0.34 0.01 19 1 -0.06 -0.07 0.04 0.65 -0.36 0.01 -0.52 -0.26 0.01 20 1 0.06 -0.08 0.03 0.03 0.04 0.09 -0.07 0.20 0.04 21 1 -0.14 0.04 -0.01 -0.08 0.17 -0.02 0.11 0.14 0.03 22 1 -0.11 0.03 0.05 0.04 -0.12 0.10 0.12 -0.09 -0.03 34 35 36 A A A Frequencies -- 1398.4702 1399.7981 1411.0061 Red. masses -- 1.2234 1.2229 1.1968 Frc consts -- 1.4097 1.4118 1.4039 IR Inten -- 8.3088 7.1844 8.1716 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 -0.00 0.00 -0.01 -0.04 -0.10 -0.04 0.01 0.01 -0.00 5 1 0.01 -0.01 0.04 -0.01 0.43 0.20 0.01 -0.05 -0.00 6 1 0.02 0.00 -0.00 0.23 0.40 -0.05 -0.03 0.01 -0.01 7 1 -0.02 0.01 0.02 0.26 0.27 0.25 -0.05 -0.01 0.02 8 6 -0.04 0.06 -0.04 0.03 -0.05 0.02 0.03 -0.03 0.02 9 1 0.06 -0.27 0.23 -0.04 0.21 -0.12 -0.03 0.16 -0.12 10 1 0.24 -0.13 0.23 -0.18 0.08 -0.14 -0.15 0.07 -0.12 11 1 0.22 -0.28 0.02 -0.13 0.20 -0.02 -0.13 0.16 -0.01 12 6 0.01 -0.01 -0.10 0.01 -0.01 -0.05 0.00 0.00 -0.00 13 1 0.12 0.04 0.41 0.05 0.07 0.20 0.01 -0.03 0.01 14 1 -0.16 0.17 0.35 -0.05 0.10 0.18 -0.03 -0.01 0.01 15 1 -0.10 -0.13 0.39 -0.07 -0.07 0.19 0.00 0.00 -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 0.00 -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 -0.04 0.12 -0.09 0.02 -0.09 0.01 -0.12 0.48 -0.24 21 1 -0.11 0.08 0.02 0.03 -0.05 -0.01 -0.38 0.36 0.09 22 1 -0.08 0.05 -0.06 0.07 -0.03 0.02 -0.40 0.23 -0.20 37 38 39 A A A Frequencies -- 1431.2081 1483.3428 1487.8614 Red. masses -- 1.2163 1.0483 1.0451 Frc consts -- 1.4679 1.3590 1.3631 IR Inten -- 4.5673 0.3159 0.8065 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 -0.03 -0.07 -0.03 -0.01 0.01 -0.03 0.04 -0.01 -0.01 5 1 -0.01 0.29 0.15 0.06 -0.11 0.37 0.00 -0.22 -0.19 6 1 0.17 0.29 -0.04 0.31 0.00 0.04 -0.38 0.30 -0.12 7 1 0.18 0.19 0.18 -0.20 -0.11 -0.03 -0.18 0.14 0.39 8 6 -0.04 0.05 -0.03 0.01 0.03 0.02 -0.00 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 0.22 -0.11 0.17 0.21 -0.07 0.09 0.09 -0.01 -0.06 11 1 0.21 -0.23 0.02 -0.36 -0.10 -0.01 -0.02 0.05 -0.00 12 6 -0.01 0.01 0.08 0.00 -0.03 0.00 -0.03 -0.01 -0.01 13 1 -0.09 -0.06 -0.29 -0.06 0.37 -0.06 -0.07 -0.01 -0.20 14 1 0.11 -0.13 -0.26 0.24 0.07 -0.12 0.25 0.27 0.11 15 1 0.10 0.10 -0.29 -0.19 -0.00 0.13 0.28 -0.17 0.17 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 -0.04 0.12 -0.06 0.02 0.11 0.10 0.05 0.11 0.21 21 1 -0.08 0.12 0.03 0.04 -0.06 -0.01 0.16 -0.03 -0.01 22 1 -0.10 0.07 -0.08 -0.12 -0.00 0.08 -0.16 0.02 0.06 40 41 42 A A A Frequencies -- 1491.3323 1503.2758 1505.5732 Red. masses -- 1.0454 1.0466 1.0522 Frc consts -- 1.3698 1.3935 1.4053 IR Inten -- 1.1387 8.6182 7.8535 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 -0.01 -0.00 0.02 -0.01 0.00 0.01 -0.01 0.01 -0.02 5 1 -0.03 0.16 -0.11 -0.01 0.08 -0.04 0.06 -0.13 0.37 6 1 0.01 -0.14 0.03 0.03 -0.08 0.02 0.29 0.06 0.03 7 1 0.19 0.00 -0.15 0.10 -0.01 -0.10 -0.24 -0.12 -0.00 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 0.18 0.23 10 1 -0.18 -0.05 0.43 -0.31 0.04 0.18 -0.21 0.05 0.01 11 1 -0.28 -0.39 -0.00 0.15 -0.17 0.01 0.20 -0.02 0.01 12 6 -0.03 0.00 -0.00 0.00 -0.01 0.00 -0.01 0.02 0.00 13 1 -0.05 -0.13 -0.19 -0.02 0.22 0.01 0.01 -0.25 -0.05 14 1 0.16 0.23 0.13 0.10 -0.00 -0.09 -0.07 0.05 0.12 15 1 0.34 -0.15 0.10 -0.16 0.02 0.08 0.23 -0.05 -0.04 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 -0.03 -0.05 -0.15 0.11 0.14 0.46 -0.01 0.23 0.03 21 1 -0.13 -0.00 0.00 0.41 0.15 0.01 -0.10 -0.34 -0.06 22 1 0.08 -0.02 -0.00 -0.30 0.14 -0.09 -0.17 -0.12 0.37 43 44 45 A A A Frequencies -- 1510.6231 1515.8830 1523.2178 Red. masses -- 1.0554 1.0480 1.0549 Frc consts -- 1.4189 1.4188 1.4421 IR Inten -- 2.7644 10.3571 6.6567 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 0.01 0.00 0.01 -0.02 0.02 -0.02 0.00 0.02 5 1 -0.00 -0.01 -0.05 -0.05 0.05 -0.30 -0.05 0.33 -0.13 6 1 -0.06 -0.00 -0.01 -0.27 0.06 -0.05 0.08 -0.29 0.07 7 1 0.01 0.01 0.01 0.15 0.13 0.09 0.35 -0.02 -0.32 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 -0.16 0.06 -0.07 -0.01 -0.04 0.17 0.22 0.01 -0.29 11 1 0.27 0.05 0.01 -0.15 -0.15 -0.00 0.06 0.27 -0.01 12 6 -0.01 -0.03 0.01 0.02 -0.00 0.00 -0.01 -0.00 -0.01 13 1 -0.10 0.47 -0.16 0.04 0.09 0.16 -0.03 -0.01 -0.13 14 1 0.38 0.15 -0.16 -0.14 -0.20 -0.12 0.12 0.15 0.07 15 1 -0.18 -0.04 0.23 -0.27 0.13 -0.10 0.15 -0.10 0.11 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 -0.01 -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 -0.08 -0.04 -0.32 -0.03 0.26 -0.00 0.01 0.20 0.13 21 1 -0.30 -0.10 -0.00 -0.15 -0.38 -0.07 0.03 -0.14 -0.03 22 1 0.16 -0.09 0.08 -0.20 -0.13 0.41 -0.21 -0.02 0.18 46 47 48 A A A Frequencies -- 2572.9881 2638.5763 2858.8963 Red. masses -- 1.0562 1.1247 1.0757 Frc consts -- 4.1200 4.6136 5.1801 IR Inten -- 122.0096 139.1282 33.2294 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 -0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.01 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 -0.01 -0.00 -0.01 -0.01 -0.00 0.00 0.01 0.00 11 1 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.02 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 -0.01 -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 -0.01 0.00 0.00 0.01 0.00 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 0.16 -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 0.01 -0.00 0.01 0.01 -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 0.00 0.00 -0.01 -0.02 -0.00 49 50 51 A A A Frequencies -- 3014.2138 3015.4685 3022.5023 Red. masses -- 1.0366 1.0351 1.0371 Frc consts -- 5.5491 5.5455 5.5820 IR Inten -- 22.5764 41.6955 21.1647 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 -0.02 -0.03 -0.02 0.00 0.01 0.01 -0.01 -0.02 -0.02 5 1 0.45 0.01 -0.08 -0.13 -0.00 0.02 0.30 0.01 -0.05 6 1 -0.10 0.07 0.53 0.03 -0.02 -0.15 -0.07 0.05 0.37 7 1 -0.15 0.25 -0.18 0.05 -0.08 0.05 -0.11 0.18 -0.13 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 -0.32 -0.03 0.08 0.32 0.03 -0.08 10 1 0.08 0.21 0.07 0.08 0.21 0.07 -0.08 -0.21 -0.07 11 1 0.04 -0.04 -0.41 0.04 -0.04 -0.39 -0.04 0.04 0.41 12 6 0.00 -0.00 -0.01 -0.01 0.01 0.04 -0.00 0.00 0.03 13 1 -0.11 -0.01 0.02 0.46 0.05 -0.10 0.31 0.03 -0.07 14 1 0.05 -0.07 0.05 -0.22 0.30 -0.20 -0.16 0.22 -0.15 15 1 0.04 0.10 0.03 -0.14 -0.42 -0.14 -0.10 -0.29 -0.10 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 0.00 -0.00 0.03 0.00 -0.01 0.11 0.02 -0.04 21 1 0.00 -0.00 0.01 0.00 -0.01 0.06 -0.00 -0.02 0.16 22 1 -0.01 -0.03 -0.02 -0.01 -0.01 -0.01 -0.04 -0.11 -0.06 52 53 54 A A A Frequencies -- 3031.0772 3068.2815 3072.2190 Red. masses -- 1.0365 1.1013 1.1014 Frc consts -- 5.6109 6.1087 6.1247 IR Inten -- 23.2812 0.2643 13.4632 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 0.00 0.01 0.05 -0.00 -0.04 0.04 -0.00 -0.03 5 1 -0.08 -0.00 0.01 -0.51 -0.01 0.07 -0.39 -0.01 0.06 6 1 0.02 -0.02 -0.12 -0.07 0.06 0.43 -0.04 0.04 0.29 7 1 0.01 -0.02 0.01 0.02 -0.01 -0.00 -0.01 0.03 -0.03 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 0.54 0.05 -0.12 -0.36 -0.03 0.08 10 1 0.01 0.03 0.01 -0.03 -0.04 -0.00 0.01 0.01 -0.00 11 1 0.01 -0.01 -0.07 0.03 -0.04 -0.47 -0.02 0.03 0.31 12 6 0.00 -0.01 -0.01 -0.00 -0.00 -0.00 -0.06 -0.01 -0.01 13 1 -0.12 -0.01 0.03 0.02 0.00 -0.00 0.54 0.06 -0.13 14 1 0.03 -0.04 0.03 -0.00 0.00 -0.00 0.13 -0.20 0.14 15 1 0.04 0.12 0.04 0.00 0.02 0.01 0.09 0.30 0.10 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 0.46 0.09 -0.15 -0.01 -0.00 0.00 0.06 0.01 -0.01 21 1 -0.00 -0.09 0.67 0.00 0.00 -0.00 0.00 0.01 -0.06 22 1 -0.16 -0.40 -0.22 -0.00 -0.01 -0.01 -0.03 -0.06 -0.03 55 56 57 A A A Frequencies -- 3076.9955 3079.2154 3086.7088 Red. masses -- 1.0999 1.1012 1.1002 Frc consts -- 6.1356 6.1518 6.1760 IR Inten -- 80.5182 26.5366 31.7014 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 -0.03 -0.00 0.04 -0.01 0.01 -0.02 -0.01 0.01 -0.01 5 1 0.38 0.01 -0.05 0.05 0.00 -0.01 0.06 0.00 -0.01 6 1 0.06 -0.05 -0.35 -0.02 0.02 0.11 -0.01 0.01 0.07 7 1 -0.04 0.06 -0.03 0.09 -0.17 0.11 0.06 -0.11 0.07 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 -0.04 -0.10 -0.02 -0.02 -0.05 -0.02 0.00 0.00 0.00 11 1 0.02 -0.03 -0.32 -0.00 0.00 0.02 -0.00 0.00 0.01 12 6 -0.06 -0.02 -0.01 0.01 -0.08 0.01 -0.02 0.04 -0.01 13 1 0.53 0.05 -0.13 0.00 -0.02 0.00 0.10 0.02 -0.03 14 1 0.09 -0.15 0.10 -0.33 0.44 -0.31 0.22 -0.30 0.21 15 1 0.10 0.33 0.11 0.19 0.52 0.19 -0.08 -0.21 -0.08 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 -0.00 0.00 0.00 -0.21 -0.04 0.06 -0.41 -0.08 0.11 21 1 -0.00 0.01 -0.05 0.00 -0.04 0.28 0.00 -0.09 0.61 22 1 -0.01 -0.03 -0.02 0.08 0.20 0.10 0.13 0.32 0.15 58 59 60 A A A Frequencies -- 3088.3704 3096.4932 3098.2772 Red. masses -- 1.1005 1.0987 1.1003 Frc consts -- 6.1841 6.2069 6.2231 IR Inten -- 40.3261 30.0807 30.1784 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 0.04 -0.04 0.04 -0.01 0.01 -0.00 0.02 -0.03 0.03 5 1 -0.24 -0.02 0.05 0.06 0.00 -0.01 -0.14 -0.01 0.03 6 1 0.05 -0.04 -0.23 -0.00 0.00 0.01 0.03 -0.02 -0.13 7 1 -0.30 0.54 -0.36 0.04 -0.07 0.05 -0.19 0.35 -0.23 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 0.03 0.08 0.02 0.28 0.82 0.24 0.02 0.05 0.01 11 1 -0.00 0.00 0.04 -0.03 0.01 0.24 -0.00 0.00 0.01 12 6 0.01 -0.01 0.00 -0.01 -0.01 -0.00 0.00 -0.00 0.00 13 1 -0.05 -0.01 0.01 0.05 0.00 -0.01 -0.00 -0.00 0.00 14 1 -0.06 0.09 -0.06 -0.00 0.00 -0.00 -0.02 0.03 -0.02 15 1 0.02 0.05 0.02 0.02 0.06 0.02 0.01 0.03 0.01 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 -0.48 -0.08 0.15 0.01 0.00 -0.00 0.47 0.08 -0.15 21 1 0.01 -0.01 0.13 -0.00 0.00 -0.01 -0.01 -0.03 0.10 22 1 -0.07 -0.20 -0.11 -0.00 -0.01 -0.00 0.22 0.58 0.31 ------------------- - 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 -- 596.058421 823.821136 998.803912 X 0.998728 -0.050357 0.002381 Y 0.050343 0.998716 0.005661 Z -0.002663 -0.005534 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) 0.14531 0.10514 0.08672 Rotational constants (GHZ): 3.02779 2.19070 1.80690 Zero-point vibrational energy 516696.7 (Joules/Mol) 123.49348 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 102.78 194.54 296.26 310.91 333.16 (Kelvin) 383.09 393.32 419.29 498.66 512.70 545.23 620.71 649.09 705.05 934.92 1140.11 1218.33 1263.44 1335.86 1338.33 1360.58 1383.70 1444.02 1470.00 1535.17 1576.91 1585.95 1726.17 1773.15 1790.53 1811.21 1850.19 1887.84 2012.09 2014.00 2030.12 2059.19 2134.20 2140.70 2145.69 2162.88 2166.18 2173.45 2181.02 2191.57 3701.96 3796.32 4113.31 4336.78 4338.59 4348.71 4361.04 4414.57 4420.24 4427.11 4430.30 4441.09 4443.48 4455.16 4457.73 Zero-point correction= 0.196799 (Hartree/Particle) Thermal correction to Energy= 0.206688 Thermal correction to Enthalpy= 0.207632 Thermal correction to Gibbs Free Energy= 0.163567 Sum of electronic and zero-point Energies= -262.388899 Sum of electronic and thermal Energies= -262.379010 Sum of electronic and thermal Enthalpies= -262.378066 Sum of electronic and thermal Free Energies= -262.422131 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 129.699 37.250 92.743 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.662 Rotational 0.889 2.981 27.686 Vibrational 127.921 31.289 25.396 Vibration 1 0.598 1.968 4.113 Vibration 2 0.613 1.918 2.871 Vibration 3 0.640 1.831 2.080 Vibration 4 0.645 1.817 1.992 Vibration 5 0.653 1.793 1.867 Vibration 6 0.672 1.735 1.620 Vibration 7 0.676 1.722 1.575 Vibration 8 0.687 1.690 1.466 Vibration 9 0.725 1.582 1.182 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 0.684 Q Log10(Q) Ln(Q) Total Bot 0.581215D-75 -75.235663 -173.236516 Total V=0 0.193059D+16 15.285690 35.196603 Vib (Bot) 0.606814D-88 -88.216944 -203.127020 Vib (Bot) 1 0.288646D+01 0.460365 1.060030 Vib (Bot) 2 0.150578D+01 0.177760 0.409308 Vib (Bot) 3 0.966135D+00 -0.014962 -0.034452 Vib (Bot) 4 0.916851D+00 -0.037701 -0.086810 Vib (Bot) 5 0.850001D+00 -0.070581 -0.162518 Vib (Bot) 6 0.727214D+00 -0.138338 -0.318534 Vib (Bot) 7 0.705736D+00 -0.151358 -0.348514 Vib (Bot) 8 0.655694D+00 -0.183299 -0.422061 Vib (Bot) 9 0.533506D+00 -0.272861 -0.628286 Vib (Bot) 10 0.515615D+00 -0.287675 -0.662396 Vib (Bot) 11 0.477470D+00 -0.321054 -0.739254 Vib (Bot) 12 0.403428D+00 -0.394234 -0.907758 Vib (Bot) 13 0.379768D+00 -0.420481 -0.968194 Vib (Bot) 14 0.338343D+00 -0.470643 -1.083695 Vib (V=0) 0.201562D+03 2.304409 5.306099 Vib (V=0) 1 0.342944D+01 0.535224 1.232398 Vib (V=0) 2 0.208662D+01 0.319443 0.735545 Vib (V=0) 3 0.158785D+01 0.200809 0.462381 Vib (V=0) 4 0.154433D+01 0.188739 0.434587 Vib (V=0) 5 0.148615D+01 0.172064 0.396192 Vib (V=0) 6 0.138252D+01 0.140671 0.323908 Vib (V=0) 7 0.136491D+01 0.135103 0.311086 Vib (V=0) 8 0.132458D+01 0.122079 0.281097 Vib (V=0) 9 0.123118D+01 0.090323 0.207975 Vib (V=0) 10 0.121823D+01 0.085730 0.197401 Vib (V=0) 11 0.119136D+01 0.076043 0.175095 Vib (V=0) 12 0.114246D+01 0.057841 0.133183 Vib (V=0) 13 0.112787D+01 0.052260 0.120333 Vib (V=0) 14 0.110372D+01 0.042858 0.098685 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.382063D+08 7.582135 17.458510 Rotational 0.250696D+06 5.399147 12.431994 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000002676 0.000006818 0.000000437 2 6 -0.000013599 -0.000003988 0.000002282 3 6 0.000008902 0.000001166 0.000002843 4 6 0.000001715 -0.000001542 -0.000001447 5 1 0.000002439 0.000001040 -0.000000435 6 1 0.000000355 0.000002769 0.000001518 7 1 0.000000441 0.000002089 0.000001882 8 6 -0.000002606 -0.000000403 -0.000001772 9 1 0.000001614 0.000001307 -0.000000769 10 1 0.000000269 0.000000964 -0.000000943 11 1 0.000001701 0.000000413 -0.000000797 12 6 0.000000586 0.000004488 -0.000001714 13 1 -0.000000843 -0.000000509 0.000000458 14 1 -0.000001806 -0.000000458 0.000000546 15 1 -0.000002469 -0.000002287 0.000000087 16 5 0.000000259 -0.000011722 -0.000008327 17 1 -0.000001096 0.000002810 -0.000000994 18 1 -0.000000305 0.000003271 0.000004041 19 1 0.000003629 -0.000004151 0.000000903 20 1 -0.000000658 -0.000001927 0.000001435 21 1 0.000000096 0.000000641 -0.000000690 22 1 -0.000001299 -0.000000789 0.000001458 ------------------------------------------------------------------- Cartesian Forces: Max 0.000013599 RMS 0.000003322 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000007776 RMS 0.000001936 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 --- 0.00058 0.00194 0.00201 0.00325 0.00366 Eigenvalues --- 0.00644 0.01429 0.03360 0.03901 0.04441 Eigenvalues --- 0.04478 0.04510 0.04542 0.04576 0.04620 Eigenvalues --- 0.04650 0.04685 0.04766 0.04902 0.05072 Eigenvalues --- 0.05376 0.08828 0.10386 0.11712 0.11744 Eigenvalues --- 0.11796 0.11997 0.12282 0.12393 0.13771 Eigenvalues --- 0.14044 0.14162 0.14614 0.14671 0.15250 Eigenvalues --- 0.16106 0.17556 0.18248 0.20243 0.23564 Eigenvalues --- 0.24306 0.25832 0.25917 0.26132 0.26289 Eigenvalues --- 0.27613 0.29565 0.31176 0.32696 0.32789 Eigenvalues --- 0.32928 0.32986 0.33061 0.33135 0.33279 Eigenvalues --- 0.33557 0.33987 0.34119 0.34235 0.34479 Angle between quadratic step and forces= 77.66 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00062448 RMS(Int)= 0.00000040 Iteration 2 RMS(Cart)= 0.00000042 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92281 -0.00000 0.00000 0.00007 0.00007 2.92288 R2 2.06254 0.00000 0.00000 0.00000 0.00000 2.06254 R3 2.06525 0.00000 0.00000 -0.00000 -0.00000 2.06524 R4 2.06143 -0.00000 0.00000 -0.00000 -0.00000 2.06143 R5 2.95762 0.00001 0.00000 0.00001 0.00001 2.95763 R6 2.94695 -0.00000 0.00000 0.00005 0.00005 2.94700 R7 2.10254 0.00000 0.00000 -0.00009 -0.00009 2.10244 R8 2.91179 -0.00000 0.00000 -0.00000 -0.00000 2.91179 R9 2.90915 -0.00000 0.00000 -0.00001 -0.00001 2.90914 R10 2.90983 -0.00000 0.00000 -0.00002 -0.00002 2.90981 R11 2.06617 0.00000 0.00000 0.00000 0.00000 2.06617 R12 2.06772 -0.00000 0.00000 -0.00000 -0.00000 2.06771 R13 2.06250 -0.00000 0.00000 -0.00000 -0.00000 2.06249 R14 2.06606 0.00000 0.00000 0.00000 0.00000 2.06606 R15 2.06176 0.00000 0.00000 0.00001 0.00001 2.06177 R16 2.06797 -0.00000 0.00000 -0.00000 -0.00000 2.06797 R17 2.06643 0.00000 0.00000 -0.00000 -0.00000 2.06643 R18 2.06508 -0.00000 0.00000 -0.00001 -0.00001 2.06507 R19 2.06585 -0.00000 0.00000 -0.00001 -0.00001 2.06583 R20 2.25256 0.00000 0.00000 0.00002 0.00002 2.25258 R21 2.25769 -0.00000 0.00000 -0.00000 -0.00000 2.25769 A1 1.92681 -0.00000 0.00000 0.00000 0.00000 1.92682 A2 1.94663 0.00000 0.00000 0.00004 0.00004 1.94668 A3 1.96186 -0.00000 0.00000 -0.00007 -0.00007 1.96179 A4 1.86971 0.00000 0.00000 0.00002 0.00002 1.86973 A5 1.87883 0.00000 0.00000 -0.00002 -0.00002 1.87881 A6 1.87606 0.00000 0.00000 0.00002 0.00002 1.87608 A7 2.00636 0.00000 0.00000 -0.00002 -0.00002 2.00634 A8 1.95587 -0.00001 0.00000 -0.00038 -0.00038 1.95549 A9 1.84049 0.00000 0.00000 -0.00004 -0.00004 1.84045 A10 2.04691 0.00000 0.00000 -0.00005 -0.00005 2.04686 A11 1.85180 -0.00000 0.00000 0.00001 0.00001 1.85181 A12 1.72174 0.00000 0.00000 0.00062 0.00062 1.72236 A13 1.94018 0.00000 0.00000 -0.00003 -0.00003 1.94015 A14 1.91211 -0.00000 0.00000 -0.00011 -0.00011 1.91200 A15 1.92597 0.00000 0.00000 0.00010 0.00010 1.92608 A16 1.88047 -0.00000 0.00000 0.00002 0.00002 1.88049 A17 1.90082 -0.00000 0.00000 0.00002 0.00002 1.90084 A18 1.90339 0.00000 0.00000 0.00000 0.00000 1.90339 A19 1.92494 0.00000 0.00000 0.00003 0.00003 1.92497 A20 1.94182 -0.00000 0.00000 -0.00004 -0.00004 1.94179 A21 1.95853 -0.00000 0.00000 -0.00001 -0.00001 1.95852 A22 1.87802 0.00000 0.00000 0.00001 0.00001 1.87802 A23 1.87318 -0.00000 0.00000 -0.00001 -0.00001 1.87318 A24 1.88410 0.00000 0.00000 0.00002 0.00002 1.88411 A25 1.92916 -0.00000 0.00000 0.00002 0.00002 1.92918 A26 1.95422 -0.00000 0.00000 -0.00003 -0.00003 1.95418 A27 1.93742 -0.00000 0.00000 0.00000 0.00000 1.93742 A28 1.87898 0.00000 0.00000 -0.00001 -0.00001 1.87897 A29 1.87750 0.00000 0.00000 0.00001 0.00001 1.87751 A30 1.88367 0.00000 0.00000 0.00001 0.00001 1.88368 A31 1.93222 -0.00000 0.00000 -0.00004 -0.00004 1.93218 A32 1.94915 -0.00000 0.00000 0.00000 0.00000 1.94915 A33 1.94204 -0.00000 0.00000 0.00000 0.00000 1.94204 A34 1.87359 0.00000 0.00000 0.00001 0.00001 1.87360 A35 1.87753 0.00000 0.00000 0.00001 0.00001 1.87755 A36 1.88627 0.00000 0.00000 0.00002 0.00002 1.88628 A37 2.15960 -0.00000 0.00000 0.00013 0.00013 2.15973 A38 2.07181 0.00001 0.00000 -0.00002 -0.00002 2.07179 A39 2.05033 -0.00001 0.00000 -0.00008 -0.00008 2.05025 D1 3.11888 0.00000 0.00000 -0.00026 -0.00026 3.11862 D2 -0.76918 -0.00000 0.00000 -0.00078 -0.00078 -0.76996 D3 1.08580 0.00000 0.00000 -0.00024 -0.00024 1.08556 D4 -1.08773 0.00000 0.00000 -0.00020 -0.00020 -1.08793 D5 1.30740 -0.00000 0.00000 -0.00072 -0.00072 1.30667 D6 -3.12081 0.00000 0.00000 -0.00018 -0.00018 -3.12099 D7 1.02078 0.00000 0.00000 -0.00019 -0.00019 1.02058 D8 -2.86728 -0.00000 0.00000 -0.00072 -0.00072 -2.86799 D9 -1.01230 0.00000 0.00000 -0.00017 -0.00017 -1.01247 D10 -0.83351 -0.00000 0.00000 -0.00085 -0.00085 -0.83436 D11 -2.90989 -0.00000 0.00000 -0.00078 -0.00078 -2.91067 D12 1.27740 -0.00000 0.00000 -0.00078 -0.00078 1.27662 D13 3.09485 0.00000 0.00000 -0.00016 -0.00016 3.09469 D14 1.01847 0.00000 0.00000 -0.00009 -0.00009 1.01838 D15 -1.07743 0.00000 0.00000 -0.00008 -0.00008 -1.07751 D16 1.19310 -0.00000 0.00000 -0.00090 -0.00090 1.19220 D17 -0.88328 -0.00000 0.00000 -0.00083 -0.00083 -0.88411 D18 -2.97917 -0.00000 0.00000 -0.00083 -0.00083 -2.98000 D19 -2.58402 0.00000 0.00000 0.00240 0.00240 -2.58163 D20 0.61690 0.00000 0.00000 0.00193 0.00193 0.61883 D21 -0.20764 0.00000 0.00000 0.00187 0.00187 -0.20577 D22 2.99329 -0.00000 0.00000 0.00140 0.00140 2.99469 D23 1.76819 0.00000 0.00000 0.00225 0.00225 1.77044 D24 -1.31407 -0.00000 0.00000 0.00178 0.00178 -1.31229 D25 -3.03498 0.00000 0.00000 0.00008 0.00008 -3.03490 D26 -0.95233 0.00000 0.00000 0.00009 0.00009 -0.95224 D27 1.16077 0.00000 0.00000 0.00008 0.00008 1.16084 D28 -0.93973 -0.00000 0.00000 -0.00006 -0.00006 -0.93979 D29 1.14292 -0.00000 0.00000 -0.00005 -0.00005 1.14287 D30 -3.02717 -0.00000 0.00000 -0.00007 -0.00007 -3.02723 D31 1.12258 -0.00000 0.00000 -0.00004 -0.00004 1.12253 D32 -3.07795 -0.00000 0.00000 -0.00004 -0.00004 -3.07799 D33 -0.96486 -0.00000 0.00000 -0.00005 -0.00005 -0.96491 D34 -3.13656 0.00000 0.00000 -0.00007 -0.00007 -3.13663 D35 -1.04176 0.00000 0.00000 -0.00008 -0.00008 -1.04185 D36 1.06469 0.00000 0.00000 -0.00009 -0.00009 1.06461 D37 1.03373 0.00000 0.00000 0.00003 0.00003 1.03376 D38 3.12853 -0.00000 0.00000 0.00001 0.00001 3.12853 D39 -1.04820 -0.00000 0.00000 0.00000 0.00000 -1.04820 D40 -1.02693 0.00000 0.00000 -0.00000 -0.00000 -1.02693 D41 1.06787 -0.00000 0.00000 -0.00002 -0.00002 1.06785 D42 -3.10886 -0.00000 0.00000 -0.00003 -0.00003 -3.10888 D43 -3.13170 -0.00000 0.00000 -0.00025 -0.00025 -3.13194 D44 -1.04500 -0.00000 0.00000 -0.00026 -0.00026 -1.04527 D45 1.06451 -0.00000 0.00000 -0.00024 -0.00024 1.06427 D46 -0.99747 0.00000 0.00000 -0.00021 -0.00021 -0.99767 D47 1.08923 0.00000 0.00000 -0.00022 -0.00022 1.08901 D48 -3.08445 0.00000 0.00000 -0.00020 -0.00020 -3.08465 D49 1.05035 0.00000 0.00000 -0.00018 -0.00018 1.05017 D50 3.13704 0.00000 0.00000 -0.00019 -0.00019 3.13685 D51 -1.03663 0.00000 0.00000 -0.00017 -0.00017 -1.03680 Item Value Threshold Converged? Maximum Force 0.000008 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.002396 0.001800 NO RMS Displacement 0.000624 0.001200 YES Predicted change in Energy=-1.200794D-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) 1.0915 -DE/DX = 0.0 ! ! R3 R(1,21) 1.0929 -DE/DX = 0.0 ! ! R4 R(1,22) 1.0909 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5651 -DE/DX = 0.0 ! ! R6 R(2,16) 1.5595 -DE/DX = 0.0 ! ! R7 R(2,19) 1.1126 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5409 -DE/DX = 0.0 ! ! R9 R(3,8) 1.5395 -DE/DX = 0.0 ! ! R10 R(3,12) 1.5398 -DE/DX = 0.0 ! ! R11 R(4,5) 1.0934 -DE/DX = 0.0 ! ! R12 R(4,6) 1.0942 -DE/DX = 0.0 ! ! R13 R(4,7) 1.0914 -DE/DX = 0.0 ! ! R14 R(8,9) 1.0933 -DE/DX = 0.0 ! ! R15 R(8,10) 1.091 -DE/DX = 0.0 ! ! R16 R(8,11) 1.0943 -DE/DX = 0.0 ! ! R17 R(12,13) 1.0935 -DE/DX = 0.0 ! ! R18 R(12,14) 1.0928 -DE/DX = 0.0 ! ! R19 R(12,15) 1.0932 -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) 110.3984 -DE/DX = 0.0 ! ! A2 A(2,1,21) 111.5365 -DE/DX = 0.0 ! ! A3 A(2,1,22) 112.4022 -DE/DX = 0.0 ! ! A4 A(20,1,21) 107.1276 -DE/DX = 0.0 ! ! A5 A(20,1,22) 107.6481 -DE/DX = 0.0 ! ! A6 A(21,1,22) 107.4916 -DE/DX = 0.0 ! ! A7 A(1,2,3) 114.9547 -DE/DX = 0.0 ! ! A8 A(1,2,16) 112.0415 -DE/DX = 0.0 ! ! A9 A(1,2,19) 105.4502 -DE/DX = 0.0 ! ! A10 A(3,2,16) 117.2767 -DE/DX = 0.0 ! ! A11 A(3,2,19) 106.101 -DE/DX = 0.0 ! ! A12 A(16,2,19) 98.6837 -DE/DX = 0.0 ! ! A13 A(2,3,4) 111.1622 -DE/DX = 0.0 ! ! A14 A(2,3,8) 109.5498 -DE/DX = 0.0 ! ! A15 A(2,3,12) 110.3561 -DE/DX = 0.0 ! ! A16 A(4,3,8) 107.7439 -DE/DX = 0.0 ! ! A17 A(4,3,12) 108.9099 -DE/DX = 0.0 ! ! A18 A(8,3,12) 109.0561 -DE/DX = 0.0 ! ! A19 A(3,4,5) 110.2928 -DE/DX = 0.0 ! ! A20 A(3,4,6) 111.2561 -DE/DX = 0.0 ! ! A21 A(3,4,7) 112.2147 -DE/DX = 0.0 ! ! A22 A(5,4,6) 107.6027 -DE/DX = 0.0 ! ! A23 A(5,4,7) 107.3251 -DE/DX = 0.0 ! ! A24 A(6,4,7) 107.9518 -DE/DX = 0.0 ! ! A25 A(3,8,9) 110.5338 -DE/DX = 0.0 ! ! A26 A(3,8,10) 111.9665 -DE/DX = 0.0 ! ! A27 A(3,8,11) 111.0062 -DE/DX = 0.0 ! ! A28 A(9,8,10) 107.6572 -DE/DX = 0.0 ! ! A29 A(9,8,11) 107.5732 -DE/DX = 0.0 ! ! A30 A(10,8,11) 107.927 -DE/DX = 0.0 ! ! A31 A(3,12,13) 110.706 -DE/DX = 0.0 ! ! A32 A(3,12,14) 111.6781 -DE/DX = 0.0 ! ! A33 A(3,12,15) 111.2706 -DE/DX = 0.0 ! ! A34 A(13,12,14) 107.3493 -DE/DX = 0.0 ! ! A35 A(13,12,15) 107.5754 -DE/DX = 0.0 ! ! A36 A(14,12,15) 108.0762 -DE/DX = 0.0 ! ! A37 A(2,16,17) 123.7432 -DE/DX = 0.0 ! ! A38 A(2,16,18) 118.7047 -DE/DX = 0.0 ! ! A39 A(17,16,18) 117.4705 -DE/DX = 0.0 ! ! D1 D(20,1,2,3) 178.6835 -DE/DX = 0.0 ! ! D2 D(20,1,2,16) -44.1156 -DE/DX = 0.0 ! ! D3 D(20,1,2,19) 62.1979 -DE/DX = 0.0 ! ! D4 D(21,1,2,3) -62.334 -DE/DX = 0.0 ! ! D5 D(21,1,2,16) 74.8669 -DE/DX = 0.0 ! ! D6 D(21,1,2,19) -178.8196 -DE/DX = 0.0 ! ! D7 D(22,1,2,3) 58.4751 -DE/DX = 0.0 ! ! D8 D(22,1,2,16) -164.324 -DE/DX = 0.0 ! ! D9 D(22,1,2,19) -58.0104 -DE/DX = 0.0 ! ! D10 D(1,2,3,4) -47.8053 -DE/DX = 0.0 ! ! D11 D(1,2,3,8) -166.7692 -DE/DX = 0.0 ! ! D12 D(1,2,3,12) 73.145 -DE/DX = 0.0 ! ! D13 D(16,2,3,4) 177.3126 -DE/DX = 0.0 ! ! D14 D(16,2,3,8) 58.3488 -DE/DX = 0.0 ! ! D15 D(16,2,3,12) -61.737 -DE/DX = 0.0 ! ! D16 D(19,2,3,4) 68.3082 -DE/DX = 0.0 ! ! D17 D(19,2,3,8) -50.6556 -DE/DX = 0.0 ! ! D18 D(19,2,3,12) -170.7414 -DE/DX = 0.0 ! ! D19 D(1,2,16,17) -147.9163 -DE/DX = 0.0 ! ! D20 D(1,2,16,18) 35.4562 -DE/DX = 0.0 ! ! D21 D(3,2,16,17) -11.7896 -DE/DX = 0.0 ! ! D22 D(3,2,16,18) 171.583 -DE/DX = 0.0 ! ! D23 D(19,2,16,17) 101.4388 -DE/DX = 0.0 ! ! D24 D(19,2,16,18) -75.1887 -DE/DX = 0.0 ! ! D25 D(2,3,4,5) -173.8871 -DE/DX = 0.0 ! ! D26 D(2,3,4,6) -54.5594 -DE/DX = 0.0 ! ! D27 D(2,3,4,7) 66.5114 -DE/DX = 0.0 ! ! D28 D(8,3,4,5) -53.8462 -DE/DX = 0.0 ! ! D29 D(8,3,4,6) 65.4815 -DE/DX = 0.0 ! ! D30 D(8,3,4,7) -173.4477 -DE/DX = 0.0 ! ! D31 D(12,3,4,5) 64.3165 -DE/DX = 0.0 ! ! D32 D(12,3,4,6) -176.3558 -DE/DX = 0.0 ! ! D33 D(12,3,4,7) -55.2851 -DE/DX = 0.0 ! ! D34 D(2,3,8,9) -179.7155 -DE/DX = 0.0 ! ! D35 D(2,3,8,10) -59.6936 -DE/DX = 0.0 ! ! D36 D(2,3,8,11) 60.9974 -DE/DX = 0.0 ! ! D37 D(4,3,8,9) 59.2298 -DE/DX = 0.0 ! ! D38 D(4,3,8,10) 179.2518 -DE/DX = 0.0 ! ! D39 D(4,3,8,11) -60.0573 -DE/DX = 0.0 ! ! D40 D(12,3,8,9) -58.8387 -DE/DX = 0.0 ! ! D41 D(12,3,8,10) 61.1832 -DE/DX = 0.0 ! ! D42 D(12,3,8,11) -178.1258 -DE/DX = 0.0 ! ! D43 D(2,3,12,13) -179.4472 -DE/DX = 0.0 ! ! D44 D(2,3,12,14) -59.8893 -DE/DX = 0.0 ! ! D45 D(2,3,12,15) 60.978 -DE/DX = 0.0 ! ! D46 D(4,3,12,13) -57.1626 -DE/DX = 0.0 ! ! D47 D(4,3,12,14) 62.3954 -DE/DX = 0.0 ! ! D48 D(4,3,12,15) -176.7374 -DE/DX = 0.0 ! ! D49 D(8,3,12,13) 60.1703 -DE/DX = 0.0 ! ! D50 D(8,3,12,14) 179.7283 -DE/DX = 0.0 ! ! D51 D(8,3,12,15) -59.4045 -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 0.232727D+00 0.591532D+00 0.197314D+01 x 0.117105D+00 0.297652D+00 0.992859D+00 y -0.191544D+00 -0.486856D+00 -0.162398D+01 z -0.613111D-01 -0.155837D+00 -0.519817D+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 0.878814D+02 0.130227D+02 0.144897D+02 aniso 0.130070D+02 0.192744D+01 0.214457D+01 xx 0.910946D+02 0.134988D+02 0.150195D+02 yx -0.484889D+01 -0.718531D+00 -0.799474D+00 yy 0.843490D+02 0.124992D+02 0.139073D+02 zx 0.364577D+01 0.540247D+00 0.601106D+00 zy 0.285281D+01 0.422742D+00 0.470364D+00 zz 0.882007D+02 0.130700D+02 0.145423D+02 ---------------------------------------------------------------------- Dipole orientation: 6 -0.21967779 0.07731105 0.04458403 6 1.57165549 2.17504851 -0.92156919 6 4.24425161 2.21467950 0.34460747 6 4.03677054 2.03905163 3.24368360 1 5.89739820 2.27420806 4.11075377 1 2.80398033 3.51778453 3.99802319 1 3.29619723 0.21661942 3.86350454 6 5.58938792 4.71278157 -0.29823179 1 7.46585411 4.76828676 0.56455414 1 5.82827499 4.95920223 -2.33122565 1 4.52437569 6.33399833 0.41864367 6 5.85490736 -0.00766577 -0.62185925 1 7.71880047 -0.00154976 0.27031817 1 4.97566463 -1.82768945 -0.19877419 1 6.14077713 0.10662697 -2.66463754 5 1.46122033 2.46182683 -3.85244946 1 3.21865114 3.08669046 -5.11538357 1 -0.51466433 2.14896533 -4.89895329 1 0.64838357 3.98812361 -0.39149094 1 -2.05042780 0.20549714 -0.89668874 1 0.53546902 -1.80445368 -0.34778315 1 -0.55105955 0.20084032 2.07545349 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.232727D+00 0.591532D+00 0.197314D+01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.232727D+00 0.591532D+00 0.197314D+01 Dipole polarizability, Alpha (dipole orientation). 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CHEMISTRY BEGAN BY SAYING IT WOULD CHANGE THE BASER METALS INTO GOLD. BY NOT DOING THAT IT HAS DONE MUCH GREATER THINGS. -- RALPH WALDO EMERSON Job cpu time: 0 days 0 hours 48 minutes 48.6 seconds. Elapsed time: 0 days 0 hours 3 minutes 4.6 seconds. File lengths (MBytes): RWF= 138 Int= 0 D2E= 0 Chk= 8 Scr= 1 Normal termination of Gaussian 16 at Fri May 23 09:22:28 2025.