Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/395868/Gau-45775.inp" -scrdir="/scratch/webmo-1704971/395868/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 45776. Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 2-Sep-2026 ****************************************** %NProcShared=16 Will use up to 16 processors via shared memory. %Mem=88GB ------------------------------- #N B3LYP/6-311+G(2d,p) OPT FREQ ------------------------------- 1/18=20,19=15,26=3,38=1/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; -------------------------------------- C8H11B Markovnikov BH3 styrene product -------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 1 B5 2 A4 3 D3 0 H 6 B6 1 A5 2 D4 0 C 5 B7 6 A6 1 D5 0 C 8 B8 5 A7 6 D6 0 H 9 B9 8 A8 5 D7 0 H 9 B10 8 A9 5 D8 0 H 8 B11 5 A10 6 D9 0 H 4 B12 5 A11 6 D10 0 H 3 B13 4 A12 5 D11 0 H 2 B14 1 A13 6 D12 0 H 1 B15 2 A14 3 D13 0 H 8 B16 2 A15 3 D14 0 B 9 B17 2 A16 3 D15 0 H 18 B18 1 A17 2 D16 0 H 18 B19 19 A18 1 D17 0 Variables: B1 1.39105 B2 1.39123 B3 1.39099 B4 1.39681 B5 1.3912 B6 1.0853 B7 1.51138 B8 1.54242 B9 1.10554 B10 1.09834 B11 1.09367 B12 1.08531 B13 1.08392 B14 1.0835 B15 1.08392 B16 1.09398 B17 1.55328 B18 1.19489 B19 1.19377 A1 119.4529 A2 120.13929 A3 121.06208 A4 120.13588 A5 119.52041 A6 120.92513 A7 113.73642 A8 109.65251 A9 110.77081 A10 109.48276 A11 119.41899 A12 119.81235 A13 120.27899 A14 120.05856 A15 109.79269 A16 168.77505 A17 108.2254 A18 118.32333 D1 -0.13003 D2 -0.08529 D3 0.14157 D4 -179.56477 D5 178.17529 D6 -90.5365 D7 56.75464 D8 -55.65758 D9 31.59675 D10 -179.36176 D11 -179.7573 D12 179.79671 D13 -179.52665 D14 -32.62596 D15 -100.34421 D16 171.77236 D17 -170.60219 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.391 estimate D2E/DX2 ! ! R2 R(1,6) 1.3912 estimate D2E/DX2 ! ! R3 R(1,16) 1.0839 estimate D2E/DX2 ! ! R4 R(2,3) 1.3912 estimate D2E/DX2 ! ! R5 R(2,15) 1.0835 estimate D2E/DX2 ! ! R6 R(3,4) 1.391 estimate D2E/DX2 ! ! R7 R(3,14) 1.0839 estimate D2E/DX2 ! ! R8 R(4,5) 1.3968 estimate D2E/DX2 ! ! R9 R(4,13) 1.0853 estimate D2E/DX2 ! ! R10 R(5,6) 1.3966 estimate D2E/DX2 ! ! R11 R(5,8) 1.5114 estimate D2E/DX2 ! ! R12 R(6,7) 1.0853 estimate D2E/DX2 ! ! R13 R(8,9) 1.5424 estimate D2E/DX2 ! ! R14 R(8,12) 1.0937 estimate D2E/DX2 ! ! R15 R(8,17) 1.094 estimate D2E/DX2 ! ! R16 R(9,10) 1.1055 estimate D2E/DX2 ! ! R17 R(9,11) 1.0983 estimate D2E/DX2 ! ! R18 R(9,18) 1.5533 estimate D2E/DX2 ! ! R19 R(18,19) 1.1949 estimate D2E/DX2 ! ! R20 R(18,20) 1.1938 estimate D2E/DX2 ! ! A1 A(2,1,6) 120.1359 estimate D2E/DX2 ! ! A2 A(2,1,16) 120.0586 estimate D2E/DX2 ! ! A3 A(6,1,16) 119.8047 estimate D2E/DX2 ! ! A4 A(1,2,3) 119.4529 estimate D2E/DX2 ! ! A5 A(1,2,15) 120.279 estimate D2E/DX2 ! ! A6 A(3,2,15) 120.2672 estimate D2E/DX2 ! ! A7 A(2,3,4) 120.1393 estimate D2E/DX2 ! ! A8 A(2,3,14) 120.0475 estimate D2E/DX2 ! ! A9 A(4,3,14) 119.8124 estimate D2E/DX2 ! ! A10 A(3,4,5) 121.0621 estimate D2E/DX2 ! ! A11 A(3,4,13) 119.518 estimate D2E/DX2 ! ! A12 A(5,4,13) 119.419 estimate D2E/DX2 ! ! A13 A(4,5,6) 118.1446 estimate D2E/DX2 ! ! A14 A(4,5,8) 120.9117 estimate D2E/DX2 ! ! A15 A(6,5,8) 120.9251 estimate D2E/DX2 ! ! A16 A(1,6,5) 121.0645 estimate D2E/DX2 ! ! A17 A(1,6,7) 119.5204 estimate D2E/DX2 ! ! A18 A(5,6,7) 119.4141 estimate D2E/DX2 ! ! A19 A(5,8,9) 113.7364 estimate D2E/DX2 ! ! A20 A(5,8,12) 109.4828 estimate D2E/DX2 ! ! A21 A(5,8,17) 109.2486 estimate D2E/DX2 ! ! A22 A(9,8,12) 108.9513 estimate D2E/DX2 ! ! A23 A(9,8,17) 108.9693 estimate D2E/DX2 ! ! A24 A(12,8,17) 106.1758 estimate D2E/DX2 ! ! A25 A(8,9,10) 109.6525 estimate D2E/DX2 ! ! A26 A(8,9,11) 110.7708 estimate D2E/DX2 ! ! A27 A(8,9,18) 118.1637 estimate D2E/DX2 ! ! A28 A(10,9,11) 102.5009 estimate D2E/DX2 ! ! A29 A(10,9,18) 104.2664 estimate D2E/DX2 ! ! A30 A(11,9,18) 110.1441 estimate D2E/DX2 ! ! A31 A(9,18,19) 122.0507 estimate D2E/DX2 ! ! A32 A(9,18,20) 119.5934 estimate D2E/DX2 ! ! A33 A(19,18,20) 118.3233 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 0.1416 estimate D2E/DX2 ! ! D2 D(6,1,2,15) 179.7967 estimate D2E/DX2 ! ! D3 D(16,1,2,3) -179.5266 estimate D2E/DX2 ! ! D4 D(16,1,2,15) 0.1285 estimate D2E/DX2 ! ! D5 D(2,1,6,5) 0.0619 estimate D2E/DX2 ! ! D6 D(2,1,6,7) -179.5648 estimate D2E/DX2 ! ! D7 D(16,1,6,5) 179.731 estimate D2E/DX2 ! ! D8 D(16,1,6,7) 0.1043 estimate D2E/DX2 ! ! D9 D(1,2,3,4) -0.13 estimate D2E/DX2 ! ! D10 D(1,2,3,14) 179.5412 estimate D2E/DX2 ! ! D11 D(15,2,3,4) -179.7852 estimate D2E/DX2 ! ! D12 D(15,2,3,14) -0.114 estimate D2E/DX2 ! ! D13 D(2,3,4,5) -0.0853 estimate D2E/DX2 ! ! D14 D(2,3,4,13) 179.5584 estimate D2E/DX2 ! ! D15 D(14,3,4,5) -179.7573 estimate D2E/DX2 ! ! D16 D(14,3,4,13) -0.1137 estimate D2E/DX2 ! ! D17 D(3,4,5,6) 0.2822 estimate D2E/DX2 ! ! D18 D(3,4,5,8) -178.1638 estimate D2E/DX2 ! ! D19 D(13,4,5,6) -179.3618 estimate D2E/DX2 ! ! D20 D(13,4,5,8) 2.1922 estimate D2E/DX2 ! ! D21 D(4,5,6,1) -0.2705 estimate D2E/DX2 ! ! D22 D(4,5,6,7) 179.3565 estimate D2E/DX2 ! ! D23 D(8,5,6,1) 178.1753 estimate D2E/DX2 ! ! D24 D(8,5,6,7) -2.1977 estimate D2E/DX2 ! ! D25 D(4,5,8,9) 87.8662 estimate D2E/DX2 ! ! D26 D(4,5,8,12) -150.0005 estimate D2E/DX2 ! ! D27 D(4,5,8,17) -34.1173 estimate D2E/DX2 ! ! D28 D(6,5,8,9) -90.5365 estimate D2E/DX2 ! ! D29 D(6,5,8,12) 31.5968 estimate D2E/DX2 ! ! D30 D(6,5,8,17) 147.48 estimate D2E/DX2 ! ! D31 D(5,8,9,10) 56.7546 estimate D2E/DX2 ! ! D32 D(5,8,9,11) -55.6576 estimate D2E/DX2 ! ! D33 D(5,8,9,18) 175.9644 estimate D2E/DX2 ! ! D34 D(12,8,9,10) -65.6719 estimate D2E/DX2 ! ! D35 D(12,8,9,11) -178.0841 estimate D2E/DX2 ! ! D36 D(12,8,9,18) 53.5379 estimate D2E/DX2 ! ! D37 D(17,8,9,10) 178.8926 estimate D2E/DX2 ! ! D38 D(17,8,9,11) 66.4804 estimate D2E/DX2 ! ! D39 D(17,8,9,18) -61.8976 estimate D2E/DX2 ! ! D40 D(8,9,18,19) -92.1091 estimate D2E/DX2 ! ! D41 D(8,9,18,20) 90.0 estimate D2E/DX2 ! ! D42 D(10,9,18,19) 29.8797 estimate D2E/DX2 ! ! D43 D(10,9,18,20) -148.0112 estimate D2E/DX2 ! ! D44 D(11,9,18,19) 139.2193 estimate D2E/DX2 ! ! D45 D(11,9,18,20) -38.6716 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 108 maximum allowed number of steps= 120. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.391045 3 6 0 1.211429 0.000000 2.075125 4 6 0 2.411080 -0.002730 1.371076 5 6 0 2.427027 -0.007289 -0.025632 6 6 0 1.203156 -0.002973 -0.698454 7 1 0 1.191530 0.004230 -1.783665 8 6 0 3.731829 -0.051793 -0.787063 9 6 0 4.248596 -1.481021 -1.050364 10 1 0 3.479690 -2.060123 -1.594090 11 1 0 4.345830 -2.039525 -0.109636 12 1 0 3.613751 0.465053 -1.743636 13 1 0 3.350274 0.004576 1.914907 14 1 0 1.222693 0.007513 3.158959 15 1 0 -0.935669 0.005632 1.937356 16 1 0 -0.938113 0.007750 -0.542917 17 1 0 4.492580 0.504756 -0.231814 18 5 0 5.532618 -1.649971 -1.907931 19 1 0 5.488480 -1.806295 -3.091728 20 1 0 6.600464 -1.662453 -1.374407 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391045 0.000000 3 C 2.402853 1.391231 0.000000 4 C 2.773655 2.411164 1.390991 0.000000 5 C 2.427173 2.810247 2.427120 1.396807 0.000000 6 C 1.391198 2.411141 2.773593 2.396254 1.396627 7 H 2.145046 3.390951 3.858843 3.382269 2.148782 8 C 3.814275 4.321271 3.814081 2.530681 1.511378 9 C 4.620309 5.119031 4.602878 3.380116 2.557357 10 H 4.346662 5.026269 4.780402 3.763907 2.789674 11 H 4.801867 5.029707 4.330971 3.175578 2.796220 12 H 4.039275 4.806423 4.535456 3.371449 2.140784 13 H 3.858915 3.390986 2.144842 1.085307 2.149004 14 H 3.387338 2.149547 1.083919 2.146834 3.404741 15 H 2.151478 1.083496 2.151521 3.394330 3.893741 16 H 1.083916 2.149494 3.387438 3.857534 3.404699 17 H 4.526786 4.803303 4.042610 2.675713 2.138038 18 B 6.080498 6.649474 6.104081 4.817601 3.985742 19 H 6.553236 7.313096 6.946383 5.713130 4.691467 20 H 6.943980 7.346945 6.610954 5.276674 4.687892 6 7 8 9 10 6 C 0.000000 7 H 1.085297 0.000000 8 C 2.530695 2.729372 0.000000 9 C 3.403406 3.476975 1.542423 0.000000 10 H 3.196347 3.087583 2.179049 1.105538 0.000000 11 H 3.790864 4.114477 2.187917 1.098340 1.718786 12 H 2.668786 2.465992 1.093666 2.161217 2.533151 13 H 3.382282 4.282477 2.729360 3.436105 4.073425 14 H 3.857477 4.942723 4.676577 5.393536 5.653373 15 H 3.394428 4.286137 5.404747 6.165486 6.019455 16 H 2.146937 2.464720 4.676698 5.419953 4.989794 17 H 3.360930 3.681806 1.093979 2.161681 3.075768 18 B 4.787449 4.647243 2.655816 1.553279 2.116893 19 H 5.229123 4.842810 3.387563 2.410453 2.518450 20 H 5.686977 5.674671 3.341895 2.381009 3.153670 11 12 13 14 15 11 H 0.000000 12 H 3.078767 0.000000 13 H 3.044382 3.696809 0.000000 14 H 4.962667 5.473750 2.464604 0.000000 15 H 6.022215 5.870093 4.286002 2.480090 0.000000 16 H 5.683232 4.729727 4.942789 4.286370 2.480275 17 H 2.551437 1.749149 2.482631 4.736745 5.866882 18 B 2.189539 2.860484 4.702578 6.855368 7.704932 19 H 3.202018 3.238979 5.737385 7.781898 8.357300 20 H 2.612509 3.685521 4.915518 7.229150 8.399022 16 17 18 19 20 16 H 0.000000 17 H 5.462254 0.000000 18 B 6.817745 2.921283 0.000000 19 H 7.147607 3.809447 1.194890 0.000000 20 H 7.766021 3.231948 1.193775 2.050949 0.000000 Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.055757 1.209074 -0.136064 2 6 0 -2.741249 0.011784 -0.313844 3 6 0 -2.068041 -1.193737 -0.143449 4 6 0 -0.719923 -1.198478 0.199203 5 6 0 -0.017209 -0.004425 0.376685 6 6 0 -0.707413 1.197733 0.206384 7 1 0 -0.184117 2.137693 0.349580 8 6 0 1.457250 -0.013238 0.708583 9 6 0 2.372778 -0.047251 -0.532271 10 1 0 2.143222 0.813171 -1.187398 11 1 0 2.128935 -0.905494 -1.172826 12 1 0 1.701859 0.869325 1.306374 13 1 0 -0.206457 -2.144707 0.336662 14 1 0 -2.594614 -2.132353 -0.272291 15 1 0 -3.792199 0.017898 -0.577344 16 1 0 -2.572510 2.153939 -0.258824 17 1 0 1.679925 -0.879388 1.338655 18 5 0 3.908175 0.037474 -0.313059 19 1 0 4.493534 1.079120 -0.322590 20 1 0 4.538928 -0.965344 -0.166071 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4020685 0.8840486 0.7866659 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 327 symmetry adapted cartesian basis functions of A symmetry. There are 309 symmetry adapted basis functions of A symmetry. 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 388.8222727960 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 309 RedAO= T EigKep= 2.27D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 ExpMin= 3.15D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -336.399240829 A.U. after 13 cycles NFock= 13 Conv=0.69D-08 -V/T= 2.0047 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18608 -10.18404 -10.17573 -10.17565 -10.17395 Alpha occ. eigenvalues -- -10.17390 -10.17376 -10.15373 -6.74900 -0.86472 Alpha occ. eigenvalues -- -0.79428 -0.75057 -0.72993 -0.64446 -0.61134 Alpha occ. eigenvalues -- -0.58511 -0.51837 -0.49176 -0.47609 -0.45968 Alpha occ. eigenvalues -- -0.43387 -0.42403 -0.42179 -0.40172 -0.37127 Alpha occ. eigenvalues -- -0.36377 -0.35893 -0.34484 -0.32304 -0.31198 Alpha occ. eigenvalues -- -0.25880 -0.25076 Alpha virt. eigenvalues -- -0.06587 -0.01693 -0.01602 -0.00053 0.01375 Alpha virt. eigenvalues -- 0.01674 0.02755 0.03105 0.03499 0.04571 Alpha virt. eigenvalues -- 0.04998 0.05844 0.06304 0.06831 0.07310 Alpha virt. eigenvalues -- 0.08047 0.09006 0.09206 0.10699 0.10948 Alpha virt. eigenvalues -- 0.11696 0.12242 0.13184 0.13630 0.13767 Alpha virt. eigenvalues -- 0.14523 0.15828 0.15919 0.16216 0.16449 Alpha virt. eigenvalues -- 0.17916 0.18101 0.18289 0.19188 0.19293 Alpha virt. eigenvalues -- 0.20019 0.20453 0.20624 0.21118 0.22371 Alpha virt. eigenvalues -- 0.22545 0.22905 0.23440 0.23922 0.24319 Alpha virt. eigenvalues -- 0.24606 0.25385 0.25537 0.26469 0.27856 Alpha virt. eigenvalues -- 0.28065 0.28744 0.29941 0.32337 0.33259 Alpha virt. eigenvalues -- 0.33949 0.34102 0.35097 0.37463 0.39690 Alpha virt. eigenvalues -- 0.41229 0.42585 0.43009 0.46880 0.47960 Alpha virt. eigenvalues -- 0.48528 0.49430 0.49695 0.50668 0.51280 Alpha virt. eigenvalues -- 0.51885 0.52185 0.52372 0.53251 0.53462 Alpha virt. eigenvalues -- 0.54427 0.55767 0.55831 0.57777 0.58776 Alpha virt. eigenvalues -- 0.61038 0.61287 0.63206 0.63765 0.64234 Alpha virt. eigenvalues -- 0.64500 0.64825 0.65097 0.66805 0.67732 Alpha virt. eigenvalues -- 0.68706 0.68961 0.70027 0.70958 0.71355 Alpha virt. eigenvalues -- 0.73805 0.75261 0.76331 0.76889 0.77137 Alpha virt. eigenvalues -- 0.78364 0.79473 0.79781 0.80581 0.81521 Alpha virt. eigenvalues -- 0.82779 0.83115 0.83841 0.84292 0.86081 Alpha virt. eigenvalues -- 0.86915 0.88076 0.89212 0.90278 0.93831 Alpha virt. eigenvalues -- 0.95310 1.00609 1.01958 1.04970 1.06849 Alpha virt. eigenvalues -- 1.09883 1.10448 1.12536 1.14547 1.18387 Alpha virt. eigenvalues -- 1.19735 1.21227 1.23621 1.26998 1.27706 Alpha virt. eigenvalues -- 1.30615 1.31773 1.32590 1.33617 1.33882 Alpha virt. eigenvalues -- 1.36513 1.37008 1.37208 1.39500 1.42630 Alpha virt. eigenvalues -- 1.45143 1.49028 1.50907 1.52825 1.54723 Alpha virt. eigenvalues -- 1.57365 1.59118 1.60234 1.61252 1.62443 Alpha virt. eigenvalues -- 1.65051 1.68198 1.68260 1.72282 1.75404 Alpha virt. eigenvalues -- 1.77119 1.77788 1.78529 1.84059 1.89383 Alpha virt. eigenvalues -- 1.91821 1.92140 1.93637 1.96504 1.99552 Alpha virt. eigenvalues -- 2.00124 2.03030 2.07726 2.09904 2.11577 Alpha virt. eigenvalues -- 2.14400 2.16460 2.19604 2.22090 2.22991 Alpha virt. eigenvalues -- 2.26626 2.27152 2.33575 2.33880 2.35418 Alpha virt. eigenvalues -- 2.36822 2.40967 2.42477 2.45846 2.56290 Alpha virt. eigenvalues -- 2.59739 2.61111 2.65627 2.66637 2.66876 Alpha virt. eigenvalues -- 2.68217 2.73233 2.74098 2.74562 2.74714 Alpha virt. eigenvalues -- 2.75763 2.77546 2.77657 2.83798 2.84298 Alpha virt. eigenvalues -- 2.84412 2.87481 2.89663 2.93265 2.95503 Alpha virt. eigenvalues -- 2.97895 3.01513 3.06326 3.07928 3.08481 Alpha virt. eigenvalues -- 3.11423 3.14394 3.16158 3.16898 3.21826 Alpha virt. eigenvalues -- 3.25810 3.26873 3.27521 3.29688 3.30736 Alpha virt. eigenvalues -- 3.31021 3.31224 3.33121 3.38293 3.40428 Alpha virt. eigenvalues -- 3.40771 3.42460 3.46729 3.49265 3.52791 Alpha virt. eigenvalues -- 3.53471 3.55301 3.55808 3.56118 3.58067 Alpha virt. eigenvalues -- 3.58885 3.59234 3.64661 3.65600 3.66086 Alpha virt. eigenvalues -- 3.67399 3.72277 3.72410 3.73708 3.75981 Alpha virt. eigenvalues -- 3.76137 3.79441 3.81295 3.87069 3.89334 Alpha virt. eigenvalues -- 3.90320 3.93914 3.94359 3.96723 3.97543 Alpha virt. eigenvalues -- 4.07090 4.11418 4.14245 4.21863 4.23404 Alpha virt. eigenvalues -- 4.30238 4.42454 4.53936 4.58325 4.67163 Alpha virt. eigenvalues -- 4.83059 4.88530 5.29995 14.68626 23.65367 Alpha virt. eigenvalues -- 23.90795 23.98365 24.00542 24.05882 24.09472 Alpha virt. eigenvalues -- 24.11344 24.18996 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.639365 0.235750 0.490997 -0.566704 0.614909 -0.125747 2 C 0.235750 5.099624 0.230027 0.231715 -0.468635 0.233465 3 C 0.490997 0.230027 5.698834 -0.174781 0.640961 -0.577743 4 C -0.566704 0.231715 -0.174781 5.953813 -0.317139 0.253690 5 C 0.614909 -0.468635 0.640961 -0.317139 6.461815 -0.298949 6 C -0.125747 0.233465 -0.577743 0.253690 -0.298949 5.980798 7 H -0.068405 0.028153 -0.013113 0.039399 -0.061494 0.403254 8 C -0.381731 0.112758 -0.391430 0.413798 -1.178746 0.360422 9 C 0.045774 -0.006476 0.043888 -0.010079 0.310108 -0.016076 10 H -0.012327 0.002466 -0.004636 0.028209 -0.065414 -0.003709 11 H -0.003240 0.001890 -0.012153 -0.007057 -0.043819 0.026273 12 H -0.000353 0.002403 -0.008402 0.009540 -0.130460 0.022401 13 H -0.013735 0.028383 -0.074496 0.405059 -0.061352 0.042801 14 H 0.024788 -0.067316 0.422479 -0.061101 0.023089 -0.010041 15 H -0.081971 0.435985 -0.082979 0.035701 -0.006923 0.035021 16 H 0.422012 -0.066439 0.024608 -0.009973 0.022137 -0.060326 17 H -0.008916 0.002662 -0.002317 0.013758 -0.130516 0.017290 18 B -0.001271 0.001108 -0.001824 0.009744 -0.025756 0.004123 19 H 0.000830 0.000113 -0.000761 -0.005477 -0.016850 0.009707 20 H -0.000769 0.000105 0.000580 0.010568 -0.024981 -0.006224 7 8 9 10 11 12 1 C -0.068405 -0.381731 0.045774 -0.012327 -0.003240 -0.000353 2 C 0.028153 0.112758 -0.006476 0.002466 0.001890 0.002403 3 C -0.013113 -0.391430 0.043888 -0.004636 -0.012153 -0.008402 4 C 0.039399 0.413798 -0.010079 0.028209 -0.007057 0.009540 5 C -0.061494 -1.178746 0.310108 -0.065414 -0.043819 -0.130460 6 C 0.403254 0.360422 -0.016076 -0.003709 0.026273 0.022401 7 H 0.592001 0.009137 -0.006168 0.000803 0.000159 0.003728 8 C 0.009137 6.534398 -0.255908 0.016859 0.012080 0.492387 9 C -0.006168 -0.255908 5.470765 0.398555 0.391554 -0.057544 10 H 0.000803 0.016859 0.398555 0.592918 -0.044303 -0.006924 11 H 0.000159 0.012080 0.391554 -0.044303 0.585391 0.008169 12 H 0.003728 0.492387 -0.057544 -0.006924 0.008169 0.588721 13 H -0.000452 0.010705 -0.006335 0.000201 0.000709 0.000066 14 H 0.000110 0.002313 0.000036 0.000002 0.000028 0.000025 15 H -0.000451 0.001586 -0.000352 -0.000001 -0.000001 -0.000004 16 H -0.006368 0.002208 0.000073 0.000029 0.000001 -0.000037 17 H 0.000061 0.498898 -0.061101 0.008540 -0.007308 -0.037920 18 B 0.000348 -0.019865 0.299339 -0.033744 -0.027288 0.000575 19 H 0.000013 0.010297 -0.063267 -0.007015 0.004716 0.001274 20 H 0.000007 0.022090 -0.077730 0.005930 -0.005245 -0.000120 13 14 15 16 17 18 1 C -0.013735 0.024788 -0.081971 0.422012 -0.008916 -0.001271 2 C 0.028383 -0.067316 0.435985 -0.066439 0.002662 0.001108 3 C -0.074496 0.422479 -0.082979 0.024608 -0.002317 -0.001824 4 C 0.405059 -0.061101 0.035701 -0.009973 0.013758 0.009744 5 C -0.061352 0.023089 -0.006923 0.022137 -0.130516 -0.025756 6 C 0.042801 -0.010041 0.035021 -0.060326 0.017290 0.004123 7 H -0.000452 0.000110 -0.000451 -0.006368 0.000061 0.000348 8 C 0.010705 0.002313 0.001586 0.002208 0.498898 -0.019865 9 C -0.006335 0.000036 -0.000352 0.000073 -0.061101 0.299339 10 H 0.000201 0.000002 -0.000001 0.000029 0.008540 -0.033744 11 H 0.000709 0.000028 -0.000001 0.000001 -0.007308 -0.027288 12 H 0.000066 0.000025 -0.000004 -0.000037 -0.037920 0.000575 13 H 0.591427 -0.006359 -0.000451 0.000110 0.003356 0.000428 14 H -0.006359 0.594872 -0.005636 -0.000432 -0.000034 0.000042 15 H -0.000451 -0.005636 0.594438 -0.005644 -0.000004 -0.000007 16 H 0.000110 -0.000432 -0.005644 0.594883 0.000025 0.000041 17 H 0.003356 -0.000034 -0.000004 0.000025 0.585039 0.000899 18 B 0.000428 0.000042 -0.000007 0.000041 0.000899 3.788566 19 H 0.000007 0.000000 0.000000 0.000000 -0.000094 0.456148 20 H 0.000012 0.000000 0.000000 0.000000 0.001452 0.461329 19 20 1 C 0.000830 -0.000769 2 C 0.000113 0.000105 3 C -0.000761 0.000580 4 C -0.005477 0.010568 5 C -0.016850 -0.024981 6 C 0.009707 -0.006224 7 H 0.000013 0.000007 8 C 0.010297 0.022090 9 C -0.063267 -0.077730 10 H -0.007015 0.005930 11 H 0.004716 -0.005245 12 H 0.001274 -0.000120 13 H 0.000007 0.000012 14 H 0.000000 0.000000 15 H 0.000000 0.000000 16 H 0.000000 0.000000 17 H -0.000094 0.001452 18 B 0.456148 0.461329 19 H 0.658704 -0.023798 20 H -0.023798 0.666986 Mulliken charges: 1 1 C -0.209258 2 C -0.037743 3 C -0.207741 4 C -0.252683 5 C 0.758015 6 C -0.290429 7 H 0.079277 8 C -0.272257 9 C -0.399057 10 H 0.123562 11 H 0.119442 12 H 0.112476 13 H 0.079918 14 H 0.083134 15 H 0.081693 16 H 0.083092 17 H 0.116231 18 B 0.087065 19 H -0.024545 20 H -0.030194 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.126167 2 C 0.043951 3 C -0.124606 4 C -0.172765 5 C 0.758015 6 C -0.211153 8 C -0.043550 9 C -0.156053 18 B 0.032327 Electronic spatial extent (au): = 1487.0491 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.4188 Y= 0.0139 Z= -0.0282 Tot= 0.4200 Quadrupole moment (field-independent basis, Debye-Ang): XX= -58.4917 YY= -53.1064 ZZ= -58.1039 XY= 0.1411 XZ= 1.4198 YZ= 0.1796 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.9244 YY= 3.4609 ZZ= -1.5365 XY= 0.1411 XZ= 1.4198 YZ= 0.1796 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -64.1347 YYY= -0.3044 ZZZ= 0.5646 XYY= -14.1839 XXY= 0.6698 XXZ= -6.2076 XZZ= 4.9922 YZZ= -0.2084 YYZ= 1.0470 XYZ= 0.5804 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1925.6303 YYYY= -329.4463 ZZZZ= -144.3425 XXXY= 2.4412 XXXZ= 21.9456 YYYX= -1.2303 YYYZ= 0.4537 ZZZX= 0.1220 ZZZY= 0.3528 XXYY= -359.1756 XXZZ= -313.8176 YYZZ= -86.7481 XXYZ= 2.3528 YYXZ= 7.0740 ZZXY= -0.4426 N-N= 3.888222727960D+02 E-N=-1.556526815877D+03 KE= 3.348344032529D+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 0.000146927 0.000220161 0.000030942 2 6 0.000137150 -0.000058349 -0.000033210 3 6 -0.000060339 0.000180410 -0.000139936 4 6 0.000706867 0.000167956 -0.000107629 5 6 -0.001069796 -0.001661266 0.000303296 6 6 0.000315821 0.000179386 -0.000461745 7 1 0.000035488 -0.000223381 0.000080741 8 6 0.003197845 0.003665456 -0.000752009 9 6 -0.013422620 -0.022274316 -0.005828289 10 1 -0.003530376 0.007595402 0.002070076 11 1 0.003799520 0.006674055 0.003039880 12 1 -0.000810557 0.000386948 0.000101556 13 1 -0.000031458 -0.000166902 -0.000050425 14 1 0.000073612 -0.000003172 -0.000055658 15 1 0.000005384 -0.000038395 -0.000010139 16 1 0.000074740 -0.000014405 -0.000024345 17 1 -0.000047738 0.000191665 0.000253468 18 5 0.008892951 0.003334095 0.002888380 19 1 -0.000583303 0.001603866 0.000336130 20 1 0.002169880 0.000240788 -0.001641084 ------------------------------------------------------------------- Cartesian Forces: Max 0.022274316 RMS 0.004066638 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008951094 RMS 0.001977004 Search for a local minimum. Step number 1 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00590 0.00594 0.00615 0.01513 Eigenvalues --- 0.02141 0.02166 0.02172 0.02191 0.02206 Eigenvalues --- 0.02206 0.02206 0.02207 0.03284 0.03898 Eigenvalues --- 0.05114 0.05339 0.09520 0.10408 0.12958 Eigenvalues --- 0.13508 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21887 0.21948 Eigenvalues --- 0.22000 0.22000 0.23468 0.24990 0.25042 Eigenvalues --- 0.25125 0.27374 0.28305 0.31212 0.33077 Eigenvalues --- 0.33866 0.34357 0.34392 0.35361 0.35362 Eigenvalues --- 0.35525 0.35525 0.35575 0.42406 0.42489 Eigenvalues --- 0.46363 0.46687 0.47117 0.47135 RFO step: Lambda=-3.79773616D-03 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04023422 RMS(Int)= 0.00178011 Iteration 2 RMS(Cart)= 0.00243890 RMS(Int)= 0.00074833 Iteration 3 RMS(Cart)= 0.00000511 RMS(Int)= 0.00074833 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00074833 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62869 0.00007 0.00000 0.00017 0.00017 2.62886 R2 2.62898 -0.00025 0.00000 -0.00053 -0.00053 2.62845 R3 2.04830 -0.00005 0.00000 -0.00015 -0.00015 2.04816 R4 2.62905 0.00003 0.00000 0.00009 0.00009 2.62913 R5 2.04751 -0.00001 0.00000 -0.00003 -0.00003 2.04748 R6 2.62859 -0.00019 0.00000 -0.00040 -0.00040 2.62819 R7 2.04831 -0.00005 0.00000 -0.00015 -0.00015 2.04816 R8 2.63958 -0.00047 0.00000 -0.00104 -0.00104 2.63854 R9 2.05093 -0.00005 0.00000 -0.00015 -0.00015 2.05078 R10 2.63924 -0.00045 0.00000 -0.00100 -0.00100 2.63824 R11 2.85609 -0.00057 0.00000 -0.00179 -0.00179 2.85430 R12 2.05091 -0.00008 0.00000 -0.00023 -0.00023 2.05068 R13 2.91476 0.00157 0.00000 0.00549 0.00549 2.92024 R14 2.06673 0.00018 0.00000 0.00052 0.00052 2.06725 R15 2.06732 0.00019 0.00000 0.00056 0.00056 2.06788 R16 2.08916 -0.00254 0.00000 -0.00760 -0.00760 2.08157 R17 2.07556 -0.00045 0.00000 -0.00133 -0.00133 2.07424 R18 2.93527 0.00723 0.00000 0.02603 0.02603 2.96131 R19 2.25802 -0.00052 0.00000 -0.00205 -0.00205 2.25596 R20 2.25591 0.00121 0.00000 0.00473 0.00473 2.26063 A1 2.09677 -0.00005 0.00000 -0.00009 -0.00009 2.09667 A2 2.09542 0.00008 0.00000 0.00042 0.00042 2.09583 A3 2.09099 -0.00004 0.00000 -0.00032 -0.00032 2.09067 A4 2.08485 0.00010 0.00000 0.00065 0.00065 2.08550 A5 2.09926 -0.00006 0.00000 -0.00036 -0.00036 2.09890 A6 2.09906 -0.00005 0.00000 -0.00029 -0.00029 2.09877 A7 2.09683 -0.00005 0.00000 -0.00007 -0.00008 2.09675 A8 2.09522 0.00010 0.00000 0.00050 0.00050 2.09573 A9 2.09112 -0.00005 0.00000 -0.00042 -0.00042 2.09070 A10 2.11293 -0.00040 0.00000 -0.00179 -0.00179 2.11115 A11 2.08598 0.00023 0.00000 0.00107 0.00107 2.08705 A12 2.08425 0.00017 0.00000 0.00072 0.00072 2.08497 A13 2.06201 0.00077 0.00000 0.00305 0.00304 2.06506 A14 2.11031 -0.00052 0.00000 -0.00196 -0.00198 2.10833 A15 2.11054 -0.00025 0.00000 -0.00089 -0.00090 2.10964 A16 2.11297 -0.00039 0.00000 -0.00175 -0.00174 2.11123 A17 2.08602 0.00023 0.00000 0.00110 0.00109 2.08712 A18 2.08417 0.00016 0.00000 0.00066 0.00066 2.08482 A19 1.98508 -0.00232 0.00000 -0.01172 -0.01172 1.97335 A20 1.91083 0.00011 0.00000 -0.00368 -0.00367 1.90717 A21 1.90675 0.00058 0.00000 0.00080 0.00082 1.90757 A22 1.90156 0.00122 0.00000 0.00724 0.00720 1.90876 A23 1.90187 0.00079 0.00000 0.00485 0.00482 1.90670 A24 1.85312 -0.00024 0.00000 0.00358 0.00355 1.85667 A25 1.91380 -0.00419 0.00000 -0.02424 -0.02293 1.89087 A26 1.93332 -0.00064 0.00000 -0.04059 -0.04296 1.89036 A27 2.06235 -0.00795 0.00000 -0.04759 -0.04908 2.01326 A28 1.78898 0.00294 0.00000 0.06215 0.06149 1.85047 A29 1.81979 0.00895 0.00000 0.08420 0.08420 1.90399 A30 1.92238 0.00280 0.00000 -0.01036 -0.01439 1.90799 A31 2.13019 -0.00279 0.00000 -0.01568 -0.01834 2.11184 A32 2.08730 0.00411 0.00000 0.02644 0.02377 2.11107 A33 2.06513 -0.00128 0.00000 -0.00648 -0.00917 2.05597 D1 0.00247 0.00002 0.00000 0.00105 0.00105 0.00352 D2 3.13804 0.00004 0.00000 0.00143 0.00143 3.13947 D3 -3.13333 -0.00003 0.00000 -0.00066 -0.00066 -3.13399 D4 0.00224 -0.00001 0.00000 -0.00028 -0.00028 0.00196 D5 0.00108 -0.00004 0.00000 -0.00103 -0.00102 0.00006 D6 -3.13400 -0.00007 0.00000 -0.00237 -0.00236 -3.13636 D7 3.13690 0.00001 0.00000 0.00068 0.00068 3.13758 D8 0.00182 -0.00002 0.00000 -0.00066 -0.00066 0.00116 D9 -0.00227 -0.00002 0.00000 -0.00093 -0.00093 -0.00320 D10 3.13359 0.00001 0.00000 0.00017 0.00017 3.13376 D11 -3.13784 -0.00004 0.00000 -0.00131 -0.00131 -3.13915 D12 -0.00199 -0.00000 0.00000 -0.00021 -0.00021 -0.00220 D13 -0.00149 0.00003 0.00000 0.00079 0.00078 -0.00070 D14 3.13388 0.00004 0.00000 0.00117 0.00117 3.13505 D15 -3.13736 -0.00000 0.00000 -0.00032 -0.00032 -3.13767 D16 -0.00198 0.00001 0.00000 0.00007 0.00007 -0.00192 D17 0.00493 -0.00005 0.00000 -0.00072 -0.00072 0.00420 D18 -3.10955 -0.00020 0.00000 -0.00905 -0.00906 -3.11860 D19 -3.13045 -0.00005 0.00000 -0.00111 -0.00111 -3.13156 D20 0.03826 -0.00020 0.00000 -0.00944 -0.00944 0.02882 D21 -0.00472 0.00005 0.00000 0.00084 0.00084 -0.00388 D22 3.13036 0.00008 0.00000 0.00218 0.00218 3.13254 D23 3.10975 0.00020 0.00000 0.00916 0.00916 3.11891 D24 -0.03836 0.00023 0.00000 0.01050 0.01050 -0.02785 D25 1.53355 0.00005 0.00000 0.00713 0.00711 1.54067 D26 -2.61800 0.00010 0.00000 0.00564 0.00565 -2.61235 D27 -0.59546 0.00019 0.00000 0.00833 0.00831 -0.58715 D28 -1.58016 -0.00012 0.00000 -0.00149 -0.00150 -1.58166 D29 0.55147 -0.00008 0.00000 -0.00298 -0.00296 0.54851 D30 2.57401 0.00002 0.00000 -0.00029 -0.00030 2.57372 D31 0.99056 -0.00074 0.00000 0.00140 0.00120 0.99176 D32 -0.97141 -0.00158 0.00000 -0.03759 -0.03668 -1.00809 D33 3.07116 0.00219 0.00000 0.06058 0.05985 3.13101 D34 -1.14619 -0.00019 0.00000 0.00884 0.00867 -1.13752 D35 -3.10815 -0.00103 0.00000 -0.03014 -0.02921 -3.13736 D36 0.93441 0.00275 0.00000 0.06802 0.06732 1.00174 D37 3.12226 -0.00099 0.00000 -0.00200 -0.00220 3.12006 D38 1.16030 -0.00183 0.00000 -0.04098 -0.04009 1.12022 D39 -1.08032 0.00194 0.00000 0.05719 0.05644 -1.02387 D40 -1.60761 0.00035 0.00000 0.06224 0.06292 -1.54468 D41 1.57080 -0.00100 0.00000 -0.07651 -0.07567 1.49512 D42 0.52150 -0.00307 0.00000 0.06708 0.06606 0.58756 D43 -2.58328 -0.00442 0.00000 -0.07167 -0.07254 -2.65582 D44 2.42984 0.00567 0.00000 0.17387 0.17398 2.60382 D45 -0.67495 0.00432 0.00000 0.03512 0.03539 -0.63956 Item Value Threshold Converged? Maximum Force 0.008951 0.000450 NO RMS Force 0.001977 0.000300 NO Maximum Displacement 0.212484 0.001800 NO RMS Displacement 0.040930 0.001200 NO Predicted change in Energy=-2.023920D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000033 0.010621 0.004210 2 6 0 0.010639 0.017583 1.395287 3 6 0 1.226734 0.004324 2.071002 4 6 0 2.421043 -0.019578 1.358741 5 6 0 2.424583 -0.031515 -0.037458 6 6 0 1.197478 -0.013684 -0.703031 7 1 0 1.178928 -0.013999 -1.788047 8 6 0 3.723026 -0.087291 -0.807090 9 6 0 4.211405 -1.530244 -1.066719 10 1 0 3.416690 -2.074183 -1.601415 11 1 0 4.325621 -2.035039 -0.098759 12 1 0 3.599065 0.431087 -1.762405 13 1 0 3.364552 -0.023600 1.894925 14 1 0 1.246197 0.016942 3.154592 15 1 0 -0.920867 0.038488 1.948270 16 1 0 -0.941719 0.027951 -0.531988 17 1 0 4.493625 0.460717 -0.256365 18 5 0 5.548333 -1.650838 -1.875264 19 1 0 5.543624 -1.693853 -3.068285 20 1 0 6.608251 -1.598552 -1.323073 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391135 0.000000 3 C 2.403428 1.391278 0.000000 4 C 2.774339 2.410967 1.390777 0.000000 5 C 2.425273 2.807542 2.425228 1.396255 0.000000 6 C 1.390918 2.410913 2.774246 2.397509 1.396098 7 H 2.145363 3.391093 3.859388 3.383069 2.148609 8 C 3.811623 4.317787 3.810942 2.527958 1.510430 9 C 4.610510 5.109176 4.594394 3.371997 2.549177 10 H 4.312537 4.995687 4.754234 3.738347 2.757304 11 H 4.786025 5.006446 4.297669 3.132700 2.762574 12 H 4.031222 4.797792 4.528255 3.366361 2.137487 13 H 3.859528 3.391175 2.145238 1.085227 2.148885 14 H 3.387901 2.149827 1.083838 2.146317 3.402958 15 H 2.151326 1.083481 2.151377 3.394007 3.891022 16 H 1.083839 2.149764 3.387965 3.858146 3.402952 17 H 4.523589 4.798071 4.037017 2.671114 2.138025 18 B 6.089047 6.644260 6.081841 4.785368 3.969579 19 H 6.563296 7.312073 6.923266 5.670297 4.655931 20 H 6.929621 7.316410 6.561225 5.217087 4.648816 6 7 8 9 10 6 C 0.000000 7 H 1.085175 0.000000 8 C 2.528763 2.727652 0.000000 9 C 3.393521 3.466300 1.545326 0.000000 10 H 3.158742 3.047420 2.161604 1.101518 0.000000 11 H 3.773102 4.103654 2.158373 1.097639 1.756606 12 H 2.662277 2.460859 1.093942 2.169276 2.517053 13 H 3.383146 4.282677 2.726434 3.429063 4.053640 14 H 3.858052 4.943193 4.673379 5.385695 5.630581 15 H 3.394039 4.286252 5.401257 6.155591 5.989828 16 H 2.146428 2.465073 4.674271 5.410047 4.955640 17 H 3.359934 3.682204 1.094273 2.168005 3.065072 18 B 4.794199 4.666750 2.630099 1.567056 2.190460 19 H 5.225551 4.848866 3.317924 2.409946 2.611553 20 H 5.672100 5.674906 3.297676 2.411483 3.238790 11 12 13 14 15 11 H 0.000000 12 H 3.062251 0.000000 13 H 2.990705 3.692939 0.000000 14 H 4.927248 5.466659 2.464921 0.000000 15 H 6.001290 5.861146 4.286201 2.480292 0.000000 16 H 5.673490 4.721776 4.943333 4.286954 2.480368 17 H 2.506364 1.751934 2.477381 4.730471 5.861350 18 B 2.190572 2.854259 4.650928 6.825637 7.702194 19 H 3.227696 3.162595 5.671997 7.753638 8.363999 20 H 2.626759 3.656179 4.832966 7.170141 8.370735 16 17 18 19 20 16 H 0.000000 17 H 5.459508 0.000000 18 B 6.836922 2.862151 0.000000 19 H 7.173360 3.694802 1.193805 0.000000 20 H 7.763593 3.138486 1.196275 2.046528 0.000000 Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.065114 1.198638 -0.131420 2 6 0 -2.740971 -0.006174 -0.295440 3 6 0 -2.054899 -1.204765 -0.127094 4 6 0 -0.702896 -1.195567 0.198887 5 6 0 -0.011475 0.006481 0.361815 6 6 0 -0.712859 1.201917 0.194230 7 1 0 -0.195561 2.146872 0.324873 8 6 0 1.463569 0.012302 0.686794 9 6 0 2.360754 -0.015933 -0.571100 10 1 0 2.096874 0.845814 -1.204427 11 1 0 2.107556 -0.910071 -1.155239 12 1 0 1.699017 0.900517 1.280382 13 1 0 -0.178036 -2.135760 0.334080 14 1 0 -2.573825 -2.148911 -0.245451 15 1 0 -3.794789 -0.011144 -0.547183 16 1 0 -2.591844 2.137998 -0.253345 17 1 0 1.698438 -0.851038 1.316805 18 5 0 3.903281 0.003737 -0.295627 19 1 0 4.495873 1.034668 -0.189859 20 1 0 4.503254 -1.009030 -0.082531 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4242600 0.8878780 0.7887967 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 327 symmetry adapted cartesian basis functions of A symmetry. There are 309 symmetry adapted basis functions of A symmetry. 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 389.1322658356 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 309 RedAO= T EigKep= 2.23D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395868/Gau-45776.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999994 0.003171 -0.000646 -0.001347 Ang= 0.40 deg. ExpMin= 3.15D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -336.401416556 A.U. after 11 cycles NFock= 11 Conv=0.60D-08 -V/T= 2.0047 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000057591 -0.000070771 0.000117755 2 6 0.000007843 0.000040159 -0.000022173 3 6 -0.000077438 -0.000033518 -0.000000797 4 6 0.000090568 0.000068204 0.000026273 5 6 -0.000347244 -0.000453028 0.000276921 6 6 0.000114068 0.000017153 -0.000139859 7 1 0.000022617 -0.000031382 0.000022455 8 6 0.003246912 0.005059291 -0.001783482 9 6 -0.001859768 -0.016885701 -0.001381685 10 1 0.000619891 0.003076232 0.001728225 11 1 -0.000643476 0.001858601 0.000572369 12 1 -0.000255136 0.000206276 0.000112286 13 1 -0.000028385 -0.000060297 -0.000036983 14 1 -0.000028039 0.000009893 0.000012542 15 1 -0.000003052 0.000020828 -0.000002680 16 1 -0.000020296 0.000005777 0.000020682 17 1 -0.000299972 0.000179433 0.000019519 18 5 0.000217750 0.011419378 0.000769906 19 1 -0.000100638 -0.002227754 -0.000272481 20 1 -0.000598614 -0.002198773 -0.000038792 ------------------------------------------------------------------- Cartesian Forces: Max 0.016885701 RMS 0.002854418 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008912903 RMS 0.001302749 Search for a local minimum. Step number 2 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -2.18D-03 DEPred=-2.02D-03 R= 1.08D+00 TightC=F SS= 1.41D+00 RLast= 2.91D-01 DXNew= 5.0454D-01 8.7196D-01 Trust test= 1.08D+00 RLast= 2.91D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00579 0.00615 0.00901 0.01518 Eigenvalues --- 0.02142 0.02166 0.02172 0.02191 0.02206 Eigenvalues --- 0.02206 0.02206 0.02207 0.03267 0.03968 Eigenvalues --- 0.04585 0.05337 0.08122 0.09437 0.12887 Eigenvalues --- 0.12973 0.15798 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.20642 0.22000 Eigenvalues --- 0.22000 0.22043 0.23495 0.24996 0.25050 Eigenvalues --- 0.25190 0.27766 0.29520 0.31261 0.33034 Eigenvalues --- 0.33864 0.34360 0.34393 0.35361 0.35362 Eigenvalues --- 0.35525 0.35525 0.35575 0.42414 0.42487 Eigenvalues --- 0.46362 0.46687 0.47119 0.47138 RFO step: Lambda=-3.11193726D-03 EMin= 2.29962733D-03 Quartic linear search produced a step of 0.17546. Iteration 1 RMS(Cart)= 0.03021944 RMS(Int)= 0.00455662 Iteration 2 RMS(Cart)= 0.00407571 RMS(Int)= 0.00241251 Iteration 3 RMS(Cart)= 0.00003517 RMS(Int)= 0.00241236 Iteration 4 RMS(Cart)= 0.00000011 RMS(Int)= 0.00241236 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62886 -0.00005 0.00003 -0.00001 0.00002 2.62888 R2 2.62845 0.00013 -0.00009 -0.00007 -0.00016 2.62829 R3 2.04816 0.00001 -0.00003 -0.00008 -0.00011 2.04805 R4 2.62913 -0.00003 0.00002 -0.00003 -0.00001 2.62912 R5 2.04748 0.00000 -0.00000 -0.00001 -0.00002 2.04746 R6 2.62819 0.00009 -0.00007 -0.00007 -0.00014 2.62805 R7 2.04816 0.00001 -0.00003 -0.00007 -0.00010 2.04806 R8 2.63854 0.00003 -0.00018 -0.00068 -0.00087 2.63767 R9 2.05078 -0.00004 -0.00003 -0.00025 -0.00028 2.05050 R10 2.63824 -0.00002 -0.00018 -0.00078 -0.00096 2.63729 R11 2.85430 0.00040 -0.00031 0.00022 -0.00009 2.85421 R12 2.05068 -0.00002 -0.00004 -0.00025 -0.00029 2.05040 R13 2.92024 0.00365 0.00096 0.01922 0.02018 2.94043 R14 2.06725 0.00003 0.00009 0.00048 0.00057 2.06782 R15 2.06788 -0.00011 0.00010 0.00002 0.00012 2.06800 R16 2.08157 -0.00281 -0.00133 -0.01558 -0.01691 2.06465 R17 2.07424 -0.00042 -0.00023 -0.00243 -0.00266 2.07158 R18 2.96131 -0.00119 0.00457 0.01387 0.01844 2.97975 R19 2.25596 0.00035 -0.00036 0.00017 -0.00019 2.25577 R20 2.26063 -0.00064 0.00083 0.00042 0.00125 2.26188 A1 2.09667 0.00002 -0.00002 0.00003 0.00001 2.09669 A2 2.09583 -0.00004 0.00007 0.00004 0.00011 2.09594 A3 2.09067 0.00002 -0.00006 -0.00007 -0.00012 2.09055 A4 2.08550 0.00001 0.00011 0.00048 0.00059 2.08609 A5 2.09890 -0.00001 -0.00006 -0.00029 -0.00036 2.09854 A6 2.09877 0.00000 -0.00005 -0.00018 -0.00023 2.09854 A7 2.09675 0.00001 -0.00001 -0.00003 -0.00005 2.09671 A8 2.09573 -0.00003 0.00009 0.00014 0.00023 2.09595 A9 2.09070 0.00003 -0.00007 -0.00011 -0.00018 2.09052 A10 2.11115 -0.00002 -0.00031 -0.00136 -0.00167 2.10947 A11 2.08705 0.00003 0.00019 0.00095 0.00114 2.08819 A12 2.08497 -0.00001 0.00013 0.00042 0.00054 2.08551 A13 2.06506 0.00001 0.00053 0.00230 0.00283 2.06789 A14 2.10833 0.00007 -0.00035 -0.00112 -0.00147 2.10686 A15 2.10964 -0.00009 -0.00016 -0.00110 -0.00127 2.10837 A16 2.11123 -0.00003 -0.00031 -0.00140 -0.00171 2.10952 A17 2.08712 0.00004 0.00019 0.00103 0.00122 2.08834 A18 2.08482 -0.00001 0.00012 0.00038 0.00049 2.08532 A19 1.97335 -0.00122 -0.00206 -0.01557 -0.01762 1.95573 A20 1.90717 0.00017 -0.00064 -0.00380 -0.00440 1.90277 A21 1.90757 0.00016 0.00014 -0.00019 0.00000 1.90757 A22 1.90876 0.00055 0.00126 0.00918 0.01034 1.91909 A23 1.90670 0.00061 0.00085 0.00835 0.00913 1.91583 A24 1.85667 -0.00021 0.00062 0.00315 0.00368 1.86034 A25 1.89087 0.00093 -0.00402 -0.02225 -0.02283 1.86805 A26 1.89036 0.00112 -0.00754 -0.03711 -0.04783 1.84253 A27 2.01326 -0.00891 -0.00861 -0.08914 -0.09933 1.91393 A28 1.85047 -0.00046 0.01079 0.05951 0.06747 1.91795 A29 1.90399 0.00418 0.01477 0.08898 0.10175 2.00574 A30 1.90799 0.00372 -0.00252 0.01146 0.00035 1.90834 A31 2.11184 0.00015 -0.00322 -0.00308 -0.01796 2.09388 A32 2.11107 0.00006 0.00417 0.02665 0.01917 2.13024 A33 2.05597 0.00003 -0.00161 0.00273 -0.01072 2.04525 D1 0.00352 -0.00003 0.00018 -0.00096 -0.00078 0.00274 D2 3.13947 -0.00002 0.00025 -0.00008 0.00017 3.13965 D3 -3.13399 -0.00001 -0.00012 -0.00108 -0.00120 -3.13519 D4 0.00196 -0.00000 -0.00005 -0.00020 -0.00024 0.00172 D5 0.00006 0.00002 -0.00018 -0.00000 -0.00018 -0.00012 D6 -3.13636 0.00000 -0.00041 -0.00132 -0.00173 -3.13809 D7 3.13758 -0.00001 0.00012 0.00012 0.00024 3.13782 D8 0.00116 -0.00002 -0.00012 -0.00120 -0.00132 -0.00015 D9 -0.00320 0.00002 -0.00016 0.00059 0.00043 -0.00277 D10 3.13376 0.00002 0.00003 0.00095 0.00097 3.13473 D11 -3.13915 0.00001 -0.00023 -0.00029 -0.00052 -3.13968 D12 -0.00220 0.00000 -0.00004 0.00006 0.00002 -0.00217 D13 -0.00070 0.00000 0.00014 0.00075 0.00088 0.00018 D14 3.13505 0.00002 0.00021 0.00158 0.00179 3.13684 D15 -3.13767 0.00001 -0.00006 0.00040 0.00034 -3.13734 D16 -0.00192 0.00002 0.00001 0.00123 0.00124 -0.00067 D17 0.00420 -0.00002 -0.00013 -0.00168 -0.00180 0.00241 D18 -3.11860 -0.00002 -0.00159 -0.00629 -0.00789 -3.12649 D19 -3.13156 -0.00003 -0.00019 -0.00251 -0.00270 -3.13426 D20 0.02882 -0.00003 -0.00166 -0.00713 -0.00879 0.02003 D21 -0.00388 0.00001 0.00015 0.00130 0.00145 -0.00243 D22 3.13254 0.00002 0.00038 0.00262 0.00300 3.13555 D23 3.11891 0.00001 0.00161 0.00592 0.00754 3.12645 D24 -0.02785 0.00002 0.00184 0.00725 0.00909 -0.01876 D25 1.54067 0.00004 0.00125 0.00606 0.00729 1.54796 D26 -2.61235 0.00004 0.00099 0.00451 0.00554 -2.60681 D27 -0.58715 -0.00003 0.00146 0.00605 0.00748 -0.57966 D28 -1.58166 0.00004 -0.00026 0.00129 0.00101 -1.58064 D29 0.54851 0.00004 -0.00052 -0.00026 -0.00073 0.54778 D30 2.57372 -0.00003 -0.00005 0.00128 0.00121 2.57492 D31 0.99176 0.00019 0.00021 0.00637 0.00572 0.99748 D32 -1.00809 -0.00032 -0.00644 -0.03281 -0.03729 -1.04538 D33 3.13101 0.00017 0.01050 0.04342 0.05281 -3.09936 D34 -1.13752 0.00040 0.00152 0.01521 0.01594 -1.12158 D35 -3.13736 -0.00011 -0.00512 -0.02397 -0.02708 3.11875 D36 1.00174 0.00039 0.01181 0.05227 0.06303 1.06476 D37 3.12006 0.00001 -0.00039 0.00159 0.00031 3.12037 D38 1.12022 -0.00050 -0.00703 -0.03758 -0.04270 1.07751 D39 -1.02387 -0.00001 0.00990 0.03865 0.04740 -0.97647 D40 -1.54468 -0.00148 0.01104 -0.17021 -0.15662 -1.70131 D41 1.49512 0.00136 -0.01328 0.14000 0.12808 1.62320 D42 0.58756 -0.00331 0.01159 -0.19326 -0.18411 0.40345 D43 -2.65582 -0.00047 -0.01273 0.11694 0.10059 -2.55523 D44 2.60382 0.00050 0.03053 -0.06660 -0.03440 2.56941 D45 -0.63956 0.00334 0.00621 0.24360 0.25030 -0.38927 Item Value Threshold Converged? Maximum Force 0.008913 0.000450 NO RMS Force 0.001303 0.000300 NO Maximum Displacement 0.176441 0.001800 NO RMS Displacement 0.032422 0.001200 NO Predicted change in Energy=-1.933482D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000937 0.014226 0.008385 2 6 0 0.021658 0.022971 1.399347 3 6 0 1.242062 0.000872 2.067002 4 6 0 2.431302 -0.033054 1.346852 5 6 0 2.423114 -0.045269 -0.048866 6 6 0 1.192942 -0.019697 -0.707426 7 1 0 1.167811 -0.022998 -1.792153 8 6 0 3.716132 -0.101736 -0.827432 9 6 0 4.178170 -1.564633 -1.087457 10 1 0 3.364978 -2.067935 -1.615764 11 1 0 4.311554 -2.011776 -0.095491 12 1 0 3.582841 0.422473 -1.778647 13 1 0 3.378750 -0.045634 1.875607 14 1 0 1.269042 0.013882 3.150374 15 1 0 -0.905843 0.051203 1.958682 16 1 0 -0.944423 0.037269 -0.521092 17 1 0 4.492728 0.439656 -0.278463 18 5 0 5.559919 -1.557470 -1.847103 19 1 0 5.588813 -1.685652 -3.033553 20 1 0 6.604757 -1.611360 -1.265672 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391144 0.000000 3 C 2.403845 1.391272 0.000000 4 C 2.774960 2.410867 1.390704 0.000000 5 C 2.423584 2.805169 2.423615 1.395796 0.000000 6 C 1.390832 2.410855 2.774939 2.398702 1.395592 7 H 2.145908 3.391380 3.859943 3.383765 2.148332 8 C 3.809818 4.315465 3.809107 2.526463 1.510380 9 C 4.598146 5.097183 4.584991 3.364988 2.543100 10 H 4.276685 4.963928 4.727526 3.713434 2.726437 11 H 4.764126 4.977745 4.260154 3.087239 2.726817 12 H 4.023703 4.789705 4.521726 3.361888 2.134453 13 H 3.860016 3.391401 2.145747 1.085080 2.148683 14 H 3.388241 2.149917 1.083786 2.146099 3.401546 15 H 2.151110 1.083471 2.151224 3.393814 3.888639 16 H 1.083782 2.149792 3.388255 3.858715 3.401487 17 H 4.521002 4.793657 4.032439 2.667317 2.138029 18 B 6.067566 6.611322 6.032622 4.723710 3.919178 19 H 6.585388 7.318689 6.910446 5.647026 4.649823 20 H 6.919263 7.287700 6.516479 5.170499 4.628109 6 7 8 9 10 6 C 0.000000 7 H 1.085023 0.000000 8 C 2.527374 2.725954 0.000000 9 C 3.382727 3.454779 1.556008 0.000000 10 H 3.120593 3.006731 2.147258 1.092567 0.000000 11 H 3.750811 4.088646 2.130380 1.096232 1.791756 12 H 2.656058 2.455808 1.094245 2.186493 2.505220 13 H 3.383857 4.282666 2.724591 3.424351 4.034795 14 H 3.858696 4.943701 4.671676 5.377169 5.607404 15 H 3.393826 4.286526 5.398933 6.143052 5.958803 16 H 2.146228 2.465920 4.672680 5.397020 4.919465 17 H 3.359107 3.682442 1.094337 2.184169 3.057484 18 B 4.768029 4.652767 2.560945 1.576815 2.265361 19 H 5.244993 4.883723 3.298892 2.406626 2.664903 20 H 5.668578 5.688626 3.288643 2.433571 3.290470 11 12 13 14 15 11 H 0.000000 12 H 3.047886 0.000000 13 H 2.936166 3.689763 0.000000 14 H 4.888334 5.460390 2.465652 0.000000 15 H 5.974676 5.852670 4.286493 2.480252 0.000000 16 H 5.657298 4.714440 4.943770 4.287148 2.480113 17 H 2.464919 1.754634 2.473151 4.725501 5.856645 18 B 2.198398 2.798875 4.571840 6.771672 7.673195 19 H 3.220241 3.169054 5.627956 7.732385 8.373747 20 H 2.605463 3.678533 4.767206 7.114262 8.340845 16 17 18 19 20 16 H 0.000000 17 H 5.457416 0.000000 18 B 6.827003 2.754640 0.000000 19 H 7.208612 3.648130 1.193704 0.000000 20 H 7.762893 3.105143 1.196935 2.040359 0.000000 Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.070753 1.189085 -0.125386 2 6 0 -2.737837 -0.022050 -0.278459 3 6 0 -2.040111 -1.214541 -0.114808 4 6 0 -0.684814 -1.193373 0.196285 5 6 0 -0.004066 0.015520 0.349282 6 6 0 -0.715273 1.205113 0.185792 7 1 0 -0.203423 2.154156 0.306627 8 6 0 1.472176 0.034583 0.668023 9 6 0 2.347879 0.016085 -0.618041 10 1 0 2.052110 0.879245 -1.219022 11 1 0 2.083474 -0.910525 -1.140734 12 1 0 1.697594 0.926482 1.260538 13 1 0 -0.149391 -2.128123 0.326522 14 1 0 -2.552156 -2.163283 -0.225674 15 1 0 -3.794150 -0.036547 -0.519089 16 1 0 -2.606667 2.123475 -0.244947 17 1 0 1.717805 -0.827687 1.295502 18 5 0 3.873231 -0.025547 -0.220659 19 1 0 4.511027 0.983207 -0.196953 20 1 0 4.474419 -1.055201 -0.115606 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4404196 0.8955135 0.7939845 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 327 symmetry adapted cartesian basis functions of A symmetry. There are 309 symmetry adapted basis functions of A symmetry. 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 389.6152386055 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 309 RedAO= T EigKep= 2.19D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395868/Gau-45776.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999997 0.002012 -0.000790 -0.001200 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) = -336.400291740 A.U. after 11 cycles NFock= 11 Conv=0.65D-08 -V/T= 2.0047 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000166057 -0.000289457 0.000090284 2 6 -0.000148733 0.000066206 0.000024230 3 6 -0.000006057 -0.000242645 0.000097939 4 6 -0.000578688 -0.000006829 0.000133574 5 6 0.000400699 0.001676646 0.000197313 6 6 -0.000204130 -0.000118578 0.000289870 7 1 -0.000036433 0.000190139 -0.000077439 8 6 -0.001075346 0.004036037 -0.000702663 9 6 0.010971924 0.007277690 0.004223324 10 1 0.003008025 -0.002695638 -0.000866077 11 1 -0.003116876 -0.003505917 -0.002088055 12 1 0.000233196 -0.000219185 -0.000011902 13 1 0.000020707 0.000107308 0.000047935 14 1 -0.000084520 0.000012449 0.000061238 15 1 -0.000000950 0.000063753 0.000001952 16 1 -0.000084976 0.000008353 0.000036075 17 1 -0.000260820 -0.000077746 -0.000016351 18 5 -0.007483647 -0.019464034 -0.001135891 19 1 0.000687691 0.006178430 -0.001356994 20 1 -0.002075007 0.007003020 0.001051639 ------------------------------------------------------------------- Cartesian Forces: Max 0.019464034 RMS 0.003623113 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007107168 RMS 0.001698144 Search for a local minimum. Step number 3 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 3 2 DE= 1.12D-03 DEPred=-1.93D-03 R=-5.82D-01 Trust test=-5.82D-01 RLast= 4.39D-01 DXMaxT set to 2.52D-01 ITU= -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00600 0.00615 0.01517 0.02142 Eigenvalues --- 0.02166 0.02172 0.02191 0.02206 0.02206 Eigenvalues --- 0.02206 0.02207 0.02955 0.04070 0.04197 Eigenvalues --- 0.04562 0.05330 0.07774 0.09298 0.12274 Eigenvalues --- 0.12782 0.15829 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16033 0.18681 0.22000 Eigenvalues --- 0.22000 0.22010 0.23492 0.24999 0.25048 Eigenvalues --- 0.25172 0.27762 0.29311 0.31262 0.32842 Eigenvalues --- 0.33868 0.34359 0.34393 0.35361 0.35362 Eigenvalues --- 0.35525 0.35525 0.35575 0.42420 0.42483 Eigenvalues --- 0.46362 0.46689 0.47119 0.47137 RFO step: Lambda=-7.91467454D-04 EMin= 2.30211201D-03 Quartic linear search produced a step of -0.63140. Iteration 1 RMS(Cart)= 0.03035792 RMS(Int)= 0.00201583 Iteration 2 RMS(Cart)= 0.00212065 RMS(Int)= 0.00070257 Iteration 3 RMS(Cart)= 0.00000618 RMS(Int)= 0.00070255 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00070255 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62888 -0.00011 -0.00001 -0.00020 -0.00021 2.62867 R2 2.62829 0.00033 0.00010 0.00047 0.00057 2.62886 R3 2.04805 0.00006 0.00007 0.00006 0.00013 2.04818 R4 2.62912 -0.00005 0.00001 -0.00012 -0.00011 2.62901 R5 2.04746 0.00000 0.00001 0.00000 0.00002 2.04748 R6 2.62805 0.00024 0.00009 0.00033 0.00042 2.62847 R7 2.04806 0.00006 0.00006 0.00007 0.00014 2.04819 R8 2.63767 0.00048 0.00055 0.00029 0.00084 2.63851 R9 2.05050 0.00004 0.00018 -0.00012 0.00006 2.05056 R10 2.63729 0.00044 0.00060 0.00015 0.00075 2.63804 R11 2.85421 0.00128 0.00006 0.00264 0.00270 2.85690 R12 2.05040 0.00008 0.00018 -0.00003 0.00015 2.05055 R13 2.94043 0.00551 -0.01274 0.02233 0.00958 2.95001 R14 2.06782 -0.00012 -0.00036 0.00005 -0.00031 2.06751 R15 2.06800 -0.00023 -0.00008 -0.00051 -0.00059 2.06741 R16 2.06465 -0.00058 0.01068 -0.01128 -0.00060 2.06405 R17 2.07158 -0.00084 0.00168 -0.00250 -0.00082 2.07075 R18 2.97975 -0.00711 -0.01164 -0.00995 -0.02159 2.95815 R19 2.25577 0.00070 0.00012 0.00224 0.00236 2.25813 R20 2.26188 -0.00162 -0.00079 -0.00440 -0.00518 2.25669 A1 2.09669 0.00008 -0.00001 0.00016 0.00015 2.09684 A2 2.09594 -0.00011 -0.00007 -0.00039 -0.00046 2.09548 A3 2.09055 0.00004 0.00008 0.00023 0.00031 2.09085 A4 2.08609 -0.00010 -0.00037 -0.00013 -0.00051 2.08558 A5 2.09854 0.00005 0.00023 0.00004 0.00026 2.09881 A6 2.09854 0.00005 0.00015 0.00010 0.00024 2.09879 A7 2.09671 0.00007 0.00003 0.00008 0.00011 2.09681 A8 2.09595 -0.00012 -0.00014 -0.00036 -0.00051 2.09545 A9 2.09052 0.00005 0.00011 0.00029 0.00040 2.09092 A10 2.10947 0.00034 0.00106 0.00022 0.00127 2.11075 A11 2.08819 -0.00020 -0.00072 -0.00002 -0.00074 2.08745 A12 2.08551 -0.00014 -0.00034 -0.00019 -0.00053 2.08498 A13 2.06789 -0.00071 -0.00179 -0.00044 -0.00222 2.06566 A14 2.10686 0.00057 0.00093 0.00078 0.00171 2.10856 A15 2.10837 0.00014 0.00080 -0.00039 0.00041 2.10878 A16 2.10952 0.00032 0.00108 0.00013 0.00121 2.11073 A17 2.08834 -0.00020 -0.00077 0.00004 -0.00073 2.08761 A18 2.08532 -0.00012 -0.00031 -0.00016 -0.00047 2.08484 A19 1.95573 0.00191 0.01113 -0.00507 0.00605 1.96178 A20 1.90277 -0.00035 0.00278 -0.00167 0.00108 1.90385 A21 1.90757 -0.00075 -0.00000 -0.00192 -0.00195 1.90562 A22 1.91909 -0.00078 -0.00653 0.00342 -0.00305 1.91604 A23 1.91583 -0.00040 -0.00577 0.00479 -0.00094 1.91489 A24 1.86034 0.00027 -0.00232 0.00068 -0.00159 1.85875 A25 1.86805 0.00287 0.01441 -0.00327 0.00894 1.87698 A26 1.84253 0.00179 0.03020 -0.00299 0.02850 1.87102 A27 1.91393 -0.00048 0.06272 -0.05803 0.00539 1.91932 A28 1.91795 -0.00192 -0.04260 0.01307 -0.02780 1.89015 A29 2.00574 -0.00349 -0.06424 0.02297 -0.03998 1.96576 A30 1.90834 0.00167 -0.00022 0.02472 0.02882 1.93716 A31 2.09388 0.00332 0.01134 0.00730 0.01784 2.11172 A32 2.13024 -0.00295 -0.01210 -0.00080 -0.01370 2.11654 A33 2.04525 0.00090 0.00677 0.00243 0.00840 2.05364 D1 0.00274 -0.00004 0.00049 -0.00226 -0.00177 0.00097 D2 3.13965 -0.00006 -0.00011 -0.00165 -0.00176 3.13789 D3 -3.13519 0.00001 0.00076 -0.00070 0.00005 -3.13514 D4 0.00172 -0.00000 0.00015 -0.00009 0.00006 0.00178 D5 -0.00012 0.00006 0.00011 0.00129 0.00141 0.00129 D6 -3.13809 0.00005 0.00110 0.00058 0.00168 -3.13642 D7 3.13782 0.00001 -0.00015 -0.00026 -0.00041 3.13741 D8 -0.00015 -0.00000 0.00083 -0.00097 -0.00014 -0.00029 D9 -0.00277 0.00003 -0.00027 0.00167 0.00140 -0.00137 D10 3.13473 -0.00000 -0.00062 0.00097 0.00036 3.13509 D11 -3.13968 0.00004 0.00033 0.00106 0.00139 -3.13829 D12 -0.00217 0.00001 -0.00001 0.00036 0.00035 -0.00183 D13 0.00018 -0.00004 -0.00056 -0.00010 -0.00066 -0.00048 D14 3.13684 -0.00000 -0.00113 0.00103 -0.00010 3.13674 D15 -3.13734 -0.00000 -0.00021 0.00060 0.00038 -3.13695 D16 -0.00067 0.00003 -0.00078 0.00172 0.00094 0.00027 D17 0.00241 0.00005 0.00114 -0.00087 0.00027 0.00267 D18 -3.12649 0.00023 0.00498 0.00277 0.00776 -3.11873 D19 -3.13426 0.00002 0.00171 -0.00199 -0.00029 -3.13455 D20 0.02003 0.00020 0.00555 0.00165 0.00720 0.02723 D21 -0.00243 -0.00007 -0.00091 0.00027 -0.00064 -0.00308 D22 3.13555 -0.00006 -0.00190 0.00098 -0.00091 3.13463 D23 3.12645 -0.00024 -0.00476 -0.00336 -0.00812 3.11833 D24 -0.01876 -0.00023 -0.00574 -0.00265 -0.00839 -0.02715 D25 1.54796 -0.00002 -0.00460 0.00115 -0.00345 1.54451 D26 -2.60681 0.00002 -0.00350 0.00098 -0.00255 -2.60936 D27 -0.57966 -0.00026 -0.00472 -0.00021 -0.00492 -0.58459 D28 -1.58064 0.00017 -0.00064 0.00488 0.00425 -1.57640 D29 0.54778 0.00021 0.00046 0.00470 0.00514 0.55292 D30 2.57492 -0.00008 -0.00076 0.00352 0.00277 2.57769 D31 0.99748 0.00099 -0.00361 0.01179 0.00873 1.00621 D32 -1.04538 0.00097 0.02354 -0.00020 0.02235 -1.02302 D33 -3.09936 -0.00174 -0.03335 0.00155 -0.03135 -3.13072 D34 -1.12158 0.00069 -0.01006 0.01494 0.00541 -1.11617 D35 3.11875 0.00067 0.01710 0.00296 0.01903 3.13778 D36 1.06476 -0.00204 -0.03979 0.00470 -0.03468 1.03008 D37 3.12037 0.00105 -0.00019 0.00928 0.00967 3.13004 D38 1.07751 0.00103 0.02696 -0.00270 0.02329 1.10080 D39 -0.97647 -0.00168 -0.02993 -0.00096 -0.03042 -1.00689 D40 -1.70131 0.00463 0.09889 0.01985 0.11766 -1.58365 D41 1.62320 -0.00381 -0.08087 -0.03901 -0.12094 1.50226 D42 0.40345 0.00560 0.11625 -0.01214 0.10606 0.50950 D43 -2.55523 -0.00284 -0.06351 -0.07100 -0.13254 -2.68777 D44 2.56941 0.00181 0.02172 0.04190 0.06273 2.63214 D45 -0.38927 -0.00663 -0.15804 -0.01696 -0.17586 -0.56513 Item Value Threshold Converged? Maximum Force 0.007107 0.000450 NO RMS Force 0.001698 0.000300 NO Maximum Displacement 0.171060 0.001800 NO RMS Displacement 0.030685 0.001200 NO Predicted change in Energy=-9.685235D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.005865 0.016875 0.003563 2 6 0 0.019714 0.032491 1.394438 3 6 0 1.237019 0.010380 2.067602 4 6 0 2.429661 -0.028698 1.352932 5 6 0 2.429596 -0.046962 -0.043188 6 6 0 1.201515 -0.021744 -0.706493 7 1 0 1.180832 -0.028786 -1.791376 8 6 0 3.726503 -0.119101 -0.816748 9 6 0 4.187363 -1.588994 -1.069714 10 1 0 3.384184 -2.097978 -1.607163 11 1 0 4.301749 -2.065942 -0.089813 12 1 0 3.602539 0.399668 -1.772009 13 1 0 3.374284 -0.041132 1.886784 14 1 0 1.258658 0.028382 3.151095 15 1 0 -0.910328 0.066027 1.949259 16 1 0 -0.937094 0.039917 -0.530312 17 1 0 4.503037 0.421864 -0.267891 18 5 0 5.539435 -1.597075 -1.858556 19 1 0 5.554723 -1.623016 -3.053129 20 1 0 6.587988 -1.520839 -1.292150 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391032 0.000000 3 C 2.403339 1.391211 0.000000 4 C 2.774465 2.411081 1.390927 0.000000 5 C 2.425022 2.807243 2.425071 1.396240 0.000000 6 C 1.391132 2.411122 2.774509 2.397837 1.395992 7 H 2.145795 3.391366 3.859587 3.383230 2.148465 8 C 3.812420 4.318867 3.812319 2.529324 1.511809 9 C 4.606046 5.105933 4.594048 3.375389 2.553695 10 H 4.298846 4.986799 4.749673 3.735665 2.750258 11 H 4.775088 4.994221 4.284638 3.120351 2.753799 12 H 4.029299 4.795606 4.526571 3.365173 2.136374 13 H 3.859551 3.391307 2.145519 1.085111 2.148782 14 H 3.387710 2.149614 1.083858 2.146601 3.402972 15 H 2.151176 1.083480 2.151325 3.394128 3.890720 16 H 1.083848 2.149465 3.387743 3.858284 3.402858 17 H 4.523522 4.797409 4.036177 2.670011 2.137626 18 B 6.057451 6.610959 6.042302 4.737526 3.920396 19 H 6.543885 7.290945 6.894378 5.632161 4.616287 20 H 6.882425 7.264490 6.501187 5.149235 4.585242 6 7 8 9 10 6 C 0.000000 7 H 1.085103 0.000000 8 C 2.529268 2.727361 0.000000 9 C 3.391679 3.463275 1.561080 0.000000 10 H 3.144201 3.028242 2.158215 1.092251 0.000000 11 H 3.764371 4.097004 2.156277 1.095796 1.773500 12 H 2.660419 2.459393 1.094080 2.188610 2.512585 13 H 3.383251 4.282552 2.727494 3.434800 4.054427 14 H 3.858337 4.943414 4.675017 5.385949 5.628524 15 H 3.394201 4.286524 5.402339 6.151401 5.981128 16 H 2.146740 2.465890 4.675091 5.404106 4.940005 17 H 3.359941 3.682545 1.094026 2.187721 3.065140 18 B 4.756729 4.632652 2.560565 1.565387 2.226928 19 H 5.198191 4.823330 3.256616 2.409309 2.650971 20 H 5.621777 5.631411 3.221641 2.411872 3.270578 11 12 13 14 15 11 H 0.000000 12 H 3.065600 0.000000 13 H 2.977748 3.692312 0.000000 14 H 4.914273 5.465215 2.465601 0.000000 15 H 5.989061 5.858764 4.286407 2.479985 0.000000 16 H 5.663406 4.720117 4.943370 4.286515 2.479853 17 H 2.502281 1.753214 2.476100 4.729724 5.860622 18 B 2.209107 2.783170 4.597435 6.787029 7.672340 19 H 3.247671 3.089262 5.626670 7.725004 8.347073 20 H 2.640007 3.582110 4.756369 7.109449 8.321635 16 17 18 19 20 16 H 0.000000 17 H 5.459833 0.000000 18 B 6.810977 2.771363 0.000000 19 H 7.160562 3.611804 1.194953 0.000000 20 H 7.722903 3.028238 1.194191 2.044291 0.000000 Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.063891 1.196124 -0.121515 2 6 0 -2.739334 -0.009938 -0.276951 3 6 0 -2.049176 -1.207164 -0.116324 4 6 0 -0.693747 -1.195475 0.195688 5 6 0 -0.003566 0.008116 0.352228 6 6 0 -0.708335 1.202313 0.191023 7 1 0 -0.191023 2.148065 0.315075 8 6 0 1.476056 0.017636 0.662379 9 6 0 2.354517 -0.002577 -0.627918 10 1 0 2.076722 0.866082 -1.228978 11 1 0 2.088700 -0.906876 -1.186804 12 1 0 1.711261 0.905681 1.256571 13 1 0 -0.165014 -2.134399 0.323474 14 1 0 -2.567767 -2.152166 -0.229387 15 1 0 -3.795867 -0.016896 -0.516988 16 1 0 -2.593895 2.134259 -0.238667 17 1 0 1.717980 -0.847253 1.287144 18 5 0 3.871531 -0.007625 -0.241808 19 1 0 4.477467 1.014405 -0.114495 20 1 0 4.448637 -1.026988 -0.009556 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4344286 0.8946921 0.7937662 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 327 symmetry adapted cartesian basis functions of A symmetry. There are 309 symmetry adapted basis functions of A symmetry. 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 389.4909859728 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 309 RedAO= T EigKep= 2.21D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Lowest energy guess from the checkpoint file: "/scratch/webmo-1704971/395868/Gau-45776.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000061 -0.000746 -0.000186 Ang= -0.09 deg. B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999998 -0.001888 0.000054 0.001028 Ang= -0.25 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -336.402521678 A.U. after 10 cycles NFock= 10 Conv=0.64D-08 -V/T= 2.0047 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000027985 0.000070303 -0.000058246 2 6 -0.000037410 -0.000060154 0.000004443 3 6 0.000082139 0.000032185 -0.000017329 4 6 -0.000094875 -0.000004327 0.000042904 5 6 0.000143159 -0.000038592 -0.000024039 6 6 -0.000112535 -0.000062045 0.000055557 7 1 -0.000033347 0.000035839 -0.000019154 8 6 0.000587606 0.002027231 -0.000406424 9 6 0.003334591 -0.000768759 0.001615883 10 1 -0.000240150 -0.001154293 -0.000252110 11 1 -0.001316723 -0.000498669 -0.000775873 12 1 0.000142390 -0.000468219 -0.000028118 13 1 0.000013469 0.000029758 0.000032854 14 1 0.000014309 0.000002365 -0.000003125 15 1 0.000004369 -0.000006349 -0.000001428 16 1 0.000004074 -0.000006560 -0.000013391 17 1 0.000063823 -0.000394034 -0.000053122 18 5 -0.002077419 0.001132004 -0.000969901 19 1 -0.000132069 -0.000032881 0.000128555 20 1 -0.000373385 0.000165194 0.000742065 ------------------------------------------------------------------- Cartesian Forces: Max 0.003334591 RMS 0.000715927 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003161243 RMS 0.000522139 Search for a local minimum. Step number 4 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 3 2 4 DE= -1.11D-03 DEPred=-9.69D-04 R= 1.14D+00 TightC=F SS= 1.41D+00 RLast= 1.88D-01 DXNew= 4.2426D-01 5.6391D-01 Trust test= 1.14D+00 RLast= 1.88D-01 DXMaxT set to 4.24D-01 ITU= 1 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00597 0.00615 0.01517 0.02142 Eigenvalues --- 0.02166 0.02173 0.02191 0.02206 0.02206 Eigenvalues --- 0.02206 0.02207 0.02876 0.04033 0.04272 Eigenvalues --- 0.04420 0.05330 0.07251 0.09426 0.12471 Eigenvalues --- 0.12821 0.15443 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16062 0.16673 0.22000 Eigenvalues --- 0.22000 0.22014 0.23484 0.24996 0.25054 Eigenvalues --- 0.25194 0.28144 0.28515 0.31248 0.33309 Eigenvalues --- 0.33899 0.34359 0.34401 0.35361 0.35362 Eigenvalues --- 0.35525 0.35525 0.35575 0.42415 0.42487 Eigenvalues --- 0.46363 0.46689 0.47120 0.47141 RFO step: Lambda=-1.69906949D-04 EMin= 2.30326473D-03 Quartic linear search produced a step of 0.13984. Iteration 1 RMS(Cart)= 0.01743969 RMS(Int)= 0.00020040 Iteration 2 RMS(Cart)= 0.00029359 RMS(Int)= 0.00011651 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00011651 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62867 0.00002 -0.00003 0.00005 0.00002 2.62869 R2 2.62886 -0.00006 0.00006 -0.00019 -0.00013 2.62873 R3 2.04818 0.00000 0.00000 0.00000 0.00000 2.04818 R4 2.62901 0.00004 -0.00002 0.00010 0.00009 2.62910 R5 2.04748 -0.00000 -0.00000 -0.00002 -0.00002 2.04746 R6 2.62847 -0.00007 0.00004 -0.00020 -0.00016 2.62831 R7 2.04819 -0.00000 0.00001 -0.00002 -0.00001 2.04818 R8 2.63851 0.00004 -0.00000 0.00005 0.00005 2.63856 R9 2.05056 0.00003 -0.00003 0.00009 0.00006 2.05062 R10 2.63804 0.00010 -0.00003 0.00022 0.00019 2.63824 R11 2.85690 -0.00001 0.00036 -0.00016 0.00020 2.85711 R12 2.05055 0.00002 -0.00002 0.00005 0.00003 2.05058 R13 2.95001 0.00077 0.00416 0.00361 0.00777 2.95778 R14 2.06751 -0.00021 0.00004 -0.00074 -0.00070 2.06681 R15 2.06741 -0.00018 -0.00007 -0.00060 -0.00067 2.06674 R16 2.06405 0.00084 -0.00245 0.00268 0.00023 2.06428 R17 2.07075 -0.00061 -0.00049 -0.00231 -0.00280 2.06796 R18 2.95815 -0.00219 -0.00044 -0.00830 -0.00874 2.94941 R19 2.25813 -0.00013 0.00030 -0.00077 -0.00046 2.25767 R20 2.25669 0.00003 -0.00055 0.00046 -0.00009 2.25661 A1 2.09684 -0.00001 0.00002 -0.00005 -0.00003 2.09681 A2 2.09548 0.00002 -0.00005 0.00016 0.00011 2.09559 A3 2.09085 -0.00001 0.00003 -0.00010 -0.00008 2.09078 A4 2.08558 -0.00000 0.00001 -0.00001 0.00000 2.08559 A5 2.09881 0.00000 -0.00001 0.00001 -0.00000 2.09880 A6 2.09879 0.00000 0.00000 -0.00001 -0.00000 2.09878 A7 2.09681 0.00002 0.00001 0.00008 0.00008 2.09689 A8 2.09545 0.00001 -0.00004 0.00011 0.00007 2.09551 A9 2.09092 -0.00002 0.00003 -0.00018 -0.00015 2.09077 A10 2.11075 0.00001 -0.00006 -0.00003 -0.00009 2.11066 A11 2.08745 -0.00003 0.00006 -0.00015 -0.00010 2.08735 A12 2.08498 0.00002 0.00000 0.00018 0.00019 2.08517 A13 2.06566 -0.00005 0.00008 -0.00005 0.00004 2.06570 A14 2.10856 0.00002 0.00003 -0.00005 -0.00002 2.10854 A15 2.10878 0.00003 -0.00012 0.00011 -0.00001 2.10877 A16 2.11073 0.00003 -0.00007 0.00006 -0.00001 2.11072 A17 2.08761 -0.00005 0.00007 -0.00029 -0.00022 2.08739 A18 2.08484 0.00002 0.00000 0.00022 0.00023 2.08507 A19 1.96178 0.00025 -0.00162 0.00033 -0.00128 1.96050 A20 1.90385 0.00015 -0.00046 0.00218 0.00171 1.90556 A21 1.90562 0.00008 -0.00027 0.00206 0.00179 1.90741 A22 1.91604 -0.00040 0.00102 -0.00409 -0.00308 1.91296 A23 1.91489 -0.00029 0.00115 -0.00288 -0.00174 1.91314 A24 1.85875 0.00020 0.00029 0.00258 0.00286 1.86161 A25 1.87698 0.00153 -0.00194 0.00480 0.00305 1.88004 A26 1.87102 0.00095 -0.00270 0.00643 0.00387 1.87489 A27 1.91932 -0.00316 -0.01314 -0.02006 -0.03324 1.88608 A28 1.89015 -0.00104 0.00555 -0.00592 -0.00078 1.88937 A29 1.96576 0.00027 0.00864 -0.00057 0.00758 1.97334 A30 1.93716 0.00152 0.00408 0.01554 0.01905 1.95621 A31 2.11172 0.00043 -0.00002 0.00192 0.00182 2.11355 A32 2.11654 -0.00116 0.00076 -0.00779 -0.00710 2.10943 A33 2.05364 0.00073 -0.00032 0.00484 0.00444 2.05808 D1 0.00097 0.00003 -0.00036 0.00177 0.00142 0.00239 D2 3.13789 0.00001 -0.00022 0.00074 0.00052 3.13841 D3 -3.13514 0.00001 -0.00016 0.00074 0.00058 -3.13456 D4 0.00178 -0.00001 -0.00003 -0.00029 -0.00032 0.00146 D5 0.00129 -0.00001 0.00017 -0.00078 -0.00061 0.00068 D6 -3.13642 0.00000 -0.00001 -0.00008 -0.00009 -3.13650 D7 3.13741 0.00000 -0.00002 0.00025 0.00023 3.13764 D8 -0.00029 0.00002 -0.00020 0.00095 0.00075 0.00046 D9 -0.00137 -0.00002 0.00026 -0.00147 -0.00121 -0.00258 D10 3.13509 -0.00002 0.00019 -0.00105 -0.00086 3.13423 D11 -3.13829 -0.00001 0.00012 -0.00043 -0.00031 -3.13860 D12 -0.00183 0.00000 0.00005 -0.00001 0.00004 -0.00179 D13 -0.00048 0.00000 0.00003 0.00016 0.00019 -0.00029 D14 3.13674 -0.00000 0.00024 -0.00017 0.00007 3.13681 D15 -3.13695 -0.00000 0.00010 -0.00026 -0.00016 -3.13711 D16 0.00027 -0.00001 0.00031 -0.00059 -0.00028 -0.00002 D17 0.00267 0.00001 -0.00021 0.00083 0.00062 0.00329 D18 -3.11873 0.00001 -0.00002 0.00000 -0.00002 -3.11875 D19 -3.13455 0.00002 -0.00042 0.00116 0.00074 -3.13381 D20 0.02723 0.00002 -0.00022 0.00033 0.00011 0.02734 D21 -0.00308 -0.00001 0.00011 -0.00052 -0.00041 -0.00349 D22 3.13463 -0.00002 0.00029 -0.00122 -0.00093 3.13370 D23 3.11833 -0.00001 -0.00008 0.00030 0.00022 3.11855 D24 -0.02715 -0.00002 0.00010 -0.00040 -0.00030 -0.02745 D25 1.54451 0.00004 0.00054 0.00323 0.00377 1.54828 D26 -2.60936 -0.00019 0.00042 -0.00021 0.00020 -2.60915 D27 -0.58459 0.00018 0.00036 0.00522 0.00558 -0.57900 D28 -1.57640 0.00004 0.00074 0.00238 0.00312 -1.57328 D29 0.55292 -0.00019 0.00062 -0.00106 -0.00045 0.55248 D30 2.57769 0.00018 0.00056 0.00438 0.00493 2.58263 D31 1.00621 0.00023 0.00202 0.00297 0.00486 1.01108 D32 -1.02302 0.00019 -0.00209 0.00420 0.00226 -1.02076 D33 -3.13072 -0.00041 0.00300 -0.00695 -0.00396 -3.13468 D34 -1.11617 0.00014 0.00298 0.00286 0.00571 -1.11046 D35 3.13778 0.00011 -0.00113 0.00409 0.00311 3.14089 D36 1.03008 -0.00049 0.00396 -0.00706 -0.00311 1.02697 D37 3.13004 0.00030 0.00140 0.00379 0.00506 3.13510 D38 1.10080 0.00026 -0.00271 0.00502 0.00245 1.10326 D39 -1.00689 -0.00033 0.00237 -0.00613 -0.00377 -1.01066 D40 -1.58365 0.00005 -0.00545 0.00762 0.00218 -1.58147 D41 1.50226 -0.00003 0.00100 -0.01460 -0.01359 1.48867 D42 0.50950 -0.00001 -0.01091 -0.00051 -0.01175 0.49775 D43 -2.68777 -0.00010 -0.00447 -0.02274 -0.02753 -2.71530 D44 2.63214 -0.00007 0.00396 0.00270 0.00697 2.63911 D45 -0.56513 -0.00015 0.01041 -0.01952 -0.00880 -0.57393 Item Value Threshold Converged? Maximum Force 0.003161 0.000450 NO RMS Force 0.000522 0.000300 NO Maximum Displacement 0.092083 0.001800 NO RMS Displacement 0.017479 0.001200 NO Predicted change in Energy=-1.012746D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.009811 0.019667 0.001399 2 6 0 0.022665 0.039666 1.392240 3 6 0 1.239429 0.016021 2.066423 4 6 0 2.432430 -0.030386 1.352958 5 6 0 2.433318 -0.054344 -0.043101 6 6 0 1.205782 -0.026523 -0.707527 7 1 0 1.185690 -0.037015 -1.792412 8 6 0 3.730620 -0.134426 -0.815425 9 6 0 4.183022 -1.611643 -1.066399 10 1 0 3.380743 -2.117511 -1.608358 11 1 0 4.292003 -2.091518 -0.088969 12 1 0 3.611163 0.380490 -1.772916 13 1 0 3.376541 -0.044017 1.887748 14 1 0 1.260402 0.038212 3.149843 15 1 0 -0.907654 0.078618 1.946224 16 1 0 -0.932599 0.044398 -0.533374 17 1 0 4.511148 0.400439 -0.266960 18 5 0 5.528389 -1.578115 -1.856866 19 1 0 5.542510 -1.584567 -3.051473 20 1 0 6.571831 -1.472111 -1.285924 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391044 0.000000 3 C 2.403393 1.391257 0.000000 4 C 2.774581 2.411104 1.390840 0.000000 5 C 2.425045 2.807186 2.424956 1.396265 0.000000 6 C 1.391063 2.411052 2.774480 2.397974 1.396094 7 H 2.145615 3.391241 3.859573 3.383453 2.148711 8 C 3.812527 4.318915 3.812311 2.529428 1.511916 9 C 4.606197 5.106887 4.596586 3.379087 2.556127 10 H 4.303723 4.993365 4.758277 3.744967 2.757590 11 H 4.775190 4.996316 4.290180 3.128167 2.758060 12 H 4.030896 4.797051 4.527525 3.365906 2.137443 13 H 3.859694 3.391315 2.145408 1.085141 2.148943 14 H 3.387775 2.149690 1.083850 2.146427 3.402821 15 H 2.151176 1.083470 2.151356 3.394114 3.890654 16 H 1.083850 2.149544 3.387839 3.858401 3.402868 17 H 4.525377 4.798915 4.036905 2.670359 2.138766 18 B 6.038274 6.594460 6.027324 4.720529 3.897574 19 H 6.519537 7.270036 6.875409 5.611336 4.589005 20 H 6.851475 7.235303 6.472038 5.116337 4.547743 6 7 8 9 10 6 C 0.000000 7 H 1.085121 0.000000 8 C 2.529445 2.727757 0.000000 9 C 3.391954 3.462737 1.565192 0.000000 10 H 3.148679 3.029949 2.164205 1.092371 0.000000 11 H 3.764516 4.095349 2.161735 1.094315 1.771896 12 H 2.662062 2.461221 1.093708 2.189700 2.513997 13 H 3.383482 4.282926 2.727763 3.440181 4.064745 14 H 3.858300 4.943392 4.674947 5.388916 5.637682 15 H 3.394121 4.286357 5.402377 6.152061 5.987352 16 H 2.146633 2.465554 4.675162 5.403348 4.943112 17 H 3.361821 3.684703 1.093672 2.189804 3.068751 18 B 4.734273 4.608489 2.529982 1.560761 2.228247 19 H 5.169990 4.791872 3.222696 2.406131 2.653271 20 H 5.587374 5.597012 3.175413 2.402930 3.271628 11 12 13 14 15 11 H 0.000000 12 H 3.067580 0.000000 13 H 2.989606 3.692657 0.000000 14 H 4.921001 5.465967 2.465296 0.000000 15 H 5.990654 5.860276 4.286348 2.480081 0.000000 16 H 5.661811 4.721779 4.943514 4.286651 2.479959 17 H 2.507899 1.754501 2.475408 4.730021 5.862182 18 B 2.217587 2.742067 4.583235 6.774611 7.657082 19 H 3.255334 3.037475 5.608977 7.708838 8.327531 20 H 2.648393 3.526307 4.724567 7.082964 8.294229 16 17 18 19 20 16 H 0.000000 17 H 5.461879 0.000000 18 B 6.791800 2.734457 0.000000 19 H 7.135923 3.571760 1.194708 0.000000 20 H 7.693023 2.964986 1.194146 2.046781 0.000000 Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.060582 1.197925 -0.114964 2 6 0 -2.738569 -0.006828 -0.269578 3 6 0 -2.049813 -1.205442 -0.112938 4 6 0 -0.693035 -1.196519 0.192857 5 6 0 -0.000030 0.005750 0.347299 6 6 0 -0.703614 1.201431 0.191113 7 1 0 -0.184448 2.146281 0.314463 8 6 0 1.481111 0.012387 0.650723 9 6 0 2.354262 -0.002854 -0.648200 10 1 0 2.079586 0.870774 -1.243685 11 1 0 2.085725 -0.900846 -1.213022 12 1 0 1.722274 0.898563 1.244635 13 1 0 -0.165547 -2.136602 0.317476 14 1 0 -2.570476 -2.149463 -0.224591 15 1 0 -3.796128 -0.011728 -0.505065 16 1 0 -2.589462 2.137144 -0.228472 17 1 0 1.727144 -0.855767 1.268700 18 5 0 3.855719 -0.004850 -0.222059 19 1 0 4.456316 1.017163 -0.073397 20 1 0 4.418047 -1.026367 0.035379 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4384997 0.8978237 0.7960772 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 327 symmetry adapted cartesian basis functions of A symmetry. There are 309 symmetry adapted basis functions of A symmetry. 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 389.6950380108 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 309 RedAO= T EigKep= 2.20D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395868/Gau-45776.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999999 -0.001054 -0.000246 0.000293 Ang= -0.13 deg. ExpMin= 3.15D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -336.402650289 A.U. after 10 cycles NFock= 10 Conv=0.34D-08 -V/T= 2.0047 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000037526 -0.000037870 -0.000018608 2 6 -0.000014462 0.000038854 0.000036949 3 6 -0.000020149 -0.000029584 -0.000016785 4 6 0.000014698 -0.000004303 -0.000004238 5 6 0.000163888 0.000157691 -0.000106613 6 6 -0.000034551 -0.000015261 0.000009573 7 1 -0.000005933 0.000014490 0.000000459 8 6 -0.000044749 0.000356914 -0.000088965 9 6 0.001403981 0.000657153 0.000770691 10 1 -0.000252877 -0.000730800 -0.000149798 11 1 -0.000567483 -0.000431479 -0.000244694 12 1 0.000019611 -0.000112145 -0.000018175 13 1 -0.000002615 0.000021283 0.000003166 14 1 0.000003629 -0.000001511 -0.000000980 15 1 0.000002721 -0.000004625 0.000002891 16 1 0.000006390 0.000003282 -0.000005250 17 1 0.000027717 -0.000181621 0.000031572 18 5 -0.000590666 0.000335087 -0.000670091 19 1 -0.000092195 -0.000053107 0.000118610 20 1 -0.000054481 0.000017553 0.000350285 ------------------------------------------------------------------- Cartesian Forces: Max 0.001403981 RMS 0.000302929 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000911523 RMS 0.000181304 Search for a local minimum. Step number 5 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 DE= -1.29D-04 DEPred=-1.01D-04 R= 1.27D+00 TightC=F SS= 1.41D+00 RLast= 5.69D-02 DXNew= 7.1352D-01 1.7076D-01 Trust test= 1.27D+00 RLast= 5.69D-02 DXMaxT set to 4.24D-01 ITU= 1 1 -1 1 0 Eigenvalues --- 0.00230 0.00595 0.00614 0.01517 0.02142 Eigenvalues --- 0.02166 0.02173 0.02191 0.02206 0.02206 Eigenvalues --- 0.02207 0.02208 0.02984 0.04050 0.04134 Eigenvalues --- 0.04492 0.05347 0.06932 0.09373 0.12275 Eigenvalues --- 0.12687 0.12860 0.15992 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16127 0.21908 Eigenvalues --- 0.22000 0.22002 0.23481 0.24996 0.25054 Eigenvalues --- 0.25223 0.27551 0.28659 0.31305 0.33446 Eigenvalues --- 0.33877 0.34355 0.34398 0.35361 0.35362 Eigenvalues --- 0.35525 0.35525 0.35575 0.42416 0.42488 Eigenvalues --- 0.46363 0.46689 0.47121 0.47145 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 RFO step: Lambda=-2.92902768D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.28960 -0.28960 Iteration 1 RMS(Cart)= 0.00632750 RMS(Int)= 0.00002219 Iteration 2 RMS(Cart)= 0.00003213 RMS(Int)= 0.00001347 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001347 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62869 0.00002 0.00001 0.00005 0.00006 2.62875 R2 2.62873 -0.00002 -0.00004 -0.00003 -0.00007 2.62866 R3 2.04818 -0.00000 0.00000 -0.00001 -0.00001 2.04817 R4 2.62910 -0.00002 0.00003 -0.00007 -0.00004 2.62906 R5 2.04746 -0.00000 -0.00001 0.00000 -0.00001 2.04746 R6 2.62831 0.00001 -0.00005 0.00006 0.00002 2.62832 R7 2.04818 -0.00000 -0.00000 -0.00000 -0.00001 2.04818 R8 2.63856 0.00000 0.00001 -0.00002 -0.00001 2.63855 R9 2.05062 -0.00000 0.00002 -0.00002 -0.00001 2.05061 R10 2.63824 0.00001 0.00006 -0.00003 0.00002 2.63826 R11 2.85711 -0.00017 0.00006 -0.00073 -0.00067 2.85644 R12 2.05058 -0.00000 0.00001 -0.00002 -0.00001 2.05058 R13 2.95778 0.00012 0.00225 -0.00034 0.00191 2.95969 R14 2.06681 -0.00004 -0.00020 0.00002 -0.00018 2.06663 R15 2.06674 -0.00005 -0.00019 -0.00006 -0.00025 2.06649 R16 2.06428 0.00060 0.00007 0.00176 0.00183 2.06611 R17 2.06796 -0.00009 -0.00081 0.00019 -0.00062 2.06733 R18 2.94941 -0.00053 -0.00253 -0.00029 -0.00282 2.94659 R19 2.25767 -0.00012 -0.00013 -0.00049 -0.00063 2.25704 R20 2.25661 0.00012 -0.00002 0.00062 0.00059 2.25720 A1 2.09681 0.00002 -0.00001 0.00011 0.00010 2.09691 A2 2.09559 -0.00000 0.00003 -0.00002 0.00002 2.09561 A3 2.09078 -0.00002 -0.00002 -0.00009 -0.00012 2.09066 A4 2.08559 -0.00002 0.00000 -0.00011 -0.00011 2.08548 A5 2.09880 0.00001 -0.00000 0.00009 0.00009 2.09889 A6 2.09878 0.00001 -0.00000 0.00003 0.00002 2.09881 A7 2.09689 0.00001 0.00002 0.00004 0.00007 2.09696 A8 2.09551 -0.00000 0.00002 -0.00001 0.00000 2.09552 A9 2.09077 -0.00001 -0.00004 -0.00003 -0.00007 2.09070 A10 2.11066 0.00000 -0.00003 0.00001 -0.00001 2.11064 A11 2.08735 -0.00001 -0.00003 -0.00001 -0.00003 2.08732 A12 2.08517 0.00000 0.00005 -0.00001 0.00005 2.08522 A13 2.06570 -0.00001 0.00001 -0.00001 -0.00000 2.06570 A14 2.10854 -0.00002 -0.00001 -0.00012 -0.00013 2.10841 A15 2.10877 0.00003 -0.00000 0.00012 0.00011 2.10889 A16 2.11072 0.00000 -0.00000 -0.00004 -0.00004 2.11068 A17 2.08739 -0.00001 -0.00006 0.00002 -0.00004 2.08735 A18 2.08507 0.00001 0.00007 0.00001 0.00008 2.08515 A19 1.96050 0.00031 -0.00037 0.00161 0.00123 1.96173 A20 1.90556 -0.00004 0.00050 -0.00007 0.00042 1.90598 A21 1.90741 -0.00004 0.00052 -0.00042 0.00010 1.90751 A22 1.91296 -0.00015 -0.00089 -0.00019 -0.00108 1.91188 A23 1.91314 -0.00020 -0.00051 -0.00144 -0.00194 1.91120 A24 1.86161 0.00011 0.00083 0.00046 0.00128 1.86290 A25 1.88004 0.00057 0.00088 0.00162 0.00248 1.88252 A26 1.87489 0.00038 0.00112 0.00302 0.00421 1.87910 A27 1.88608 -0.00091 -0.00963 -0.00000 -0.00962 1.87646 A28 1.88937 -0.00048 -0.00023 -0.00462 -0.00489 1.88447 A29 1.97334 -0.00003 0.00220 -0.00251 -0.00037 1.97296 A30 1.95621 0.00050 0.00552 0.00282 0.00833 1.96454 A31 2.11355 0.00011 0.00053 0.00019 0.00071 2.11426 A32 2.10943 -0.00043 -0.00206 -0.00153 -0.00360 2.10584 A33 2.05808 0.00032 0.00128 0.00139 0.00266 2.06074 D1 0.00239 -0.00001 0.00041 -0.00088 -0.00047 0.00192 D2 3.13841 -0.00000 0.00015 -0.00014 0.00001 3.13841 D3 -3.13456 -0.00000 0.00017 -0.00034 -0.00017 -3.13473 D4 0.00146 0.00001 -0.00009 0.00040 0.00031 0.00176 D5 0.00068 0.00001 -0.00018 0.00047 0.00029 0.00097 D6 -3.13650 0.00000 -0.00002 0.00022 0.00019 -3.13631 D7 3.13764 0.00000 0.00007 -0.00007 -0.00001 3.13763 D8 0.00046 -0.00000 0.00022 -0.00032 -0.00010 0.00036 D9 -0.00258 0.00001 -0.00035 0.00081 0.00046 -0.00212 D10 3.13423 0.00000 -0.00025 0.00048 0.00023 3.13445 D11 -3.13860 0.00000 -0.00009 0.00008 -0.00001 -3.13861 D12 -0.00179 -0.00000 0.00001 -0.00026 -0.00025 -0.00203 D13 -0.00029 -0.00001 0.00006 -0.00034 -0.00028 -0.00057 D14 3.13681 -0.00001 0.00002 -0.00037 -0.00035 3.13646 D15 -3.13711 -0.00000 -0.00005 -0.00000 -0.00005 -3.13716 D16 -0.00002 -0.00000 -0.00008 -0.00003 -0.00011 -0.00013 D17 0.00329 0.00000 0.00018 -0.00008 0.00010 0.00339 D18 -3.11875 0.00002 -0.00000 0.00123 0.00123 -3.11752 D19 -3.13381 0.00001 0.00022 -0.00005 0.00017 -3.13364 D20 0.02734 0.00002 0.00003 0.00126 0.00129 0.02863 D21 -0.00349 -0.00000 -0.00012 0.00001 -0.00011 -0.00359 D22 3.13370 -0.00000 -0.00027 0.00026 -0.00001 3.13369 D23 3.11855 -0.00002 0.00006 -0.00130 -0.00123 3.11732 D24 -0.02745 -0.00002 -0.00009 -0.00105 -0.00114 -0.02859 D25 1.54828 -0.00002 0.00109 0.00017 0.00126 1.54954 D26 -2.60915 -0.00003 0.00006 0.00095 0.00101 -2.60814 D27 -0.57900 0.00006 0.00162 0.00122 0.00284 -0.57616 D28 -1.57328 -0.00000 0.00090 0.00152 0.00242 -1.57086 D29 0.55248 -0.00002 -0.00013 0.00229 0.00216 0.55464 D30 2.58263 0.00007 0.00143 0.00256 0.00399 2.58662 D31 1.01108 0.00006 0.00141 -0.00245 -0.00105 1.01003 D32 -1.02076 0.00012 0.00066 0.00057 0.00123 -1.01953 D33 -3.13468 -0.00017 -0.00115 -0.00452 -0.00566 -3.14034 D34 -1.11046 0.00001 0.00165 -0.00330 -0.00166 -1.11211 D35 3.14089 0.00008 0.00090 -0.00028 0.00063 3.14151 D36 1.02697 -0.00022 -0.00090 -0.00537 -0.00627 1.02071 D37 3.13510 0.00008 0.00146 -0.00292 -0.00146 3.13363 D38 1.10326 0.00014 0.00071 0.00010 0.00082 1.10407 D39 -1.01066 -0.00015 -0.00109 -0.00498 -0.00607 -1.01673 D40 -1.58147 0.00000 0.00063 0.00086 0.00146 -1.58001 D41 1.48867 0.00003 -0.00394 0.00182 -0.00215 1.48652 D42 0.49775 0.00009 -0.00340 0.00135 -0.00207 0.49567 D43 -2.71530 0.00011 -0.00797 0.00230 -0.00568 -2.72098 D44 2.63911 -0.00018 0.00202 -0.00451 -0.00244 2.63667 D45 -0.57393 -0.00016 -0.00255 -0.00355 -0.00605 -0.57998 Item Value Threshold Converged? Maximum Force 0.000912 0.000450 NO RMS Force 0.000181 0.000300 YES Maximum Displacement 0.028748 0.001800 NO RMS Displacement 0.006328 0.001200 NO Predicted change in Energy=-1.464677D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.011438 0.019953 0.000009 2 6 0 0.023001 0.042233 1.390856 3 6 0 1.239161 0.018510 2.066081 4 6 0 2.432781 -0.029680 1.353753 5 6 0 2.434886 -0.055711 -0.042263 6 6 0 1.207946 -0.028008 -0.707820 7 1 0 1.188719 -0.040085 -1.792700 8 6 0 3.732534 -0.139297 -0.812941 9 6 0 4.183409 -1.618050 -1.063918 10 1 0 3.381301 -2.125693 -1.606424 11 1 0 4.290631 -2.102438 -0.088891 12 1 0 3.615774 0.375150 -1.770909 13 1 0 3.376382 -0.043026 1.889439 14 1 0 1.259252 0.042248 3.149483 15 1 0 -0.907765 0.082562 1.943983 16 1 0 -0.930434 0.044564 -0.535703 17 1 0 4.514135 0.392396 -0.263186 18 5 0 5.523739 -1.571358 -1.859315 19 1 0 5.533502 -1.572036 -3.053652 20 1 0 6.566853 -1.456898 -1.288751 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391073 0.000000 3 C 2.403322 1.391236 0.000000 4 C 2.774524 2.411138 1.390849 0.000000 5 C 2.424997 2.807243 2.424950 1.396261 0.000000 6 C 1.391026 2.411113 2.774467 2.397980 1.396107 7 H 2.145554 3.391269 3.859556 3.383484 2.148768 8 C 3.812191 4.318601 3.811900 2.529020 1.511563 9 C 4.606553 5.107979 4.598240 3.381235 2.557736 10 H 4.305856 4.996175 4.761687 3.749081 2.761725 11 H 4.777440 5.000193 4.295788 3.135149 2.763160 12 H 4.031569 4.797458 4.527469 3.365542 2.137370 13 H 3.859632 3.391316 2.145391 1.085137 2.148965 14 H 3.387731 2.149671 1.083848 2.146389 3.402786 15 H 2.151253 1.083468 2.151349 3.394145 3.890709 16 H 1.083844 2.149575 3.387787 3.858338 3.402781 17 H 4.525733 4.798828 4.036178 2.669209 2.138430 18 B 6.031154 6.589796 6.024452 4.717479 3.891000 19 H 6.507877 7.261207 6.868978 5.605226 4.579205 20 H 6.842182 7.228394 6.466531 5.109827 4.537644 6 7 8 9 10 6 C 0.000000 7 H 1.085118 0.000000 8 C 2.529225 2.727777 0.000000 9 C 3.392406 3.462551 1.566201 0.000000 10 H 3.151388 3.031811 2.167659 1.093339 0.000000 11 H 3.766866 4.096110 2.165558 1.093986 1.769272 12 H 2.662767 2.462416 1.093613 2.189724 2.517190 13 H 3.383503 4.282993 2.727448 3.443008 4.069223 14 H 3.858283 4.943372 4.674493 5.390735 5.641073 15 H 3.394189 4.286385 5.402058 6.153016 5.989814 16 H 2.146523 2.465363 4.674820 5.403210 4.944443 17 H 3.362339 3.685762 1.093539 2.189165 3.070565 18 B 4.725880 4.598003 2.520737 1.559270 2.227394 19 H 5.157265 4.776401 3.212010 2.404976 2.651975 20 H 5.576476 5.584411 3.161618 2.399443 3.270465 11 12 13 14 15 11 H 0.000000 12 H 3.069700 0.000000 13 H 2.998469 3.691927 0.000000 14 H 4.927068 5.465736 2.465203 0.000000 15 H 5.994174 5.860754 4.286335 2.480084 0.000000 16 H 5.662930 4.722608 4.943445 4.286645 2.480081 17 H 2.510883 1.755157 2.473433 4.728972 5.862133 18 B 2.221937 2.727094 4.582586 6.773303 7.652763 19 H 3.258199 3.019047 5.605817 7.704155 8.318893 20 H 2.652842 3.506814 4.720066 7.079265 8.287969 16 17 18 19 20 16 H 0.000000 17 H 5.462470 0.000000 18 B 6.783768 2.724566 0.000000 19 H 7.122915 3.561573 1.194377 0.000000 20 H 7.683149 2.947087 1.194458 2.048401 0.000000 Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.058472 1.199407 -0.112820 2 6 0 -2.738488 -0.004251 -0.267318 3 6 0 -2.051170 -1.203904 -0.112519 4 6 0 -0.694050 -1.197155 0.191854 5 6 0 0.000845 0.004008 0.346358 6 6 0 -0.701216 1.200814 0.191824 7 1 0 -0.180639 2.144873 0.315244 8 6 0 1.482285 0.008132 0.646592 9 6 0 2.354835 -0.004836 -0.653974 10 1 0 2.081448 0.870087 -1.249927 11 1 0 2.086976 -0.898995 -1.224533 12 1 0 1.726216 0.892446 1.241972 13 1 0 -0.167844 -2.138101 0.315343 14 1 0 -2.573245 -2.147129 -0.224279 15 1 0 -3.796296 -0.007503 -0.501701 16 1 0 -2.586068 2.139497 -0.225031 17 1 0 1.728946 -0.862611 1.260426 18 5 0 3.851101 -0.001125 -0.215229 19 1 0 4.446788 1.022461 -0.060422 20 1 0 4.410802 -1.022694 0.049085 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4397251 0.8986725 0.7967129 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 327 symmetry adapted cartesian basis functions of A symmetry. There are 309 symmetry adapted basis functions of A symmetry. 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 389.7507040023 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 309 RedAO= T EigKep= 2.20D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395868/Gau-45776.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000641 -0.000045 0.000210 Ang= -0.08 deg. ExpMin= 3.15D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -336.402665679 A.U. after 9 cycles NFock= 9 Conv=0.86D-08 -V/T= 2.0047 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000013577 0.000021965 -0.000014616 2 6 0.000003917 -0.000020917 0.000014937 3 6 -0.000016404 0.000020348 -0.000001447 4 6 0.000008089 0.000005355 0.000004114 5 6 0.000040409 0.000000307 -0.000035533 6 6 -0.000032078 -0.000014279 0.000007227 7 1 0.000000311 -0.000001146 0.000001811 8 6 -0.000005469 -0.000153988 0.000030481 9 6 -0.000040561 0.000287375 0.000052229 10 1 -0.000026235 -0.000112852 -0.000004731 11 1 -0.000052587 -0.000040762 0.000001219 12 1 0.000008136 0.000006950 -0.000014482 13 1 -0.000001939 0.000001993 -0.000002815 14 1 0.000002510 0.000000043 0.000001693 15 1 0.000001455 -0.000001326 -0.000002304 16 1 -0.000001734 0.000002891 -0.000002090 17 1 0.000030494 -0.000024428 0.000007982 18 5 0.000132345 0.000057039 -0.000120909 19 1 -0.000064316 -0.000019417 0.000037046 20 1 0.000000082 -0.000015151 0.000040189 ------------------------------------------------------------------- Cartesian Forces: Max 0.000287375 RMS 0.000054943 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000165383 RMS 0.000028752 Search for a local minimum. Step number 6 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 DE= -1.54D-05 DEPred=-1.46D-05 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 2.24D-02 DXNew= 7.1352D-01 6.7236D-02 Trust test= 1.05D+00 RLast= 2.24D-02 DXMaxT set to 4.24D-01 ITU= 1 1 1 -1 1 0 Eigenvalues --- 0.00230 0.00594 0.00612 0.01521 0.02142 Eigenvalues --- 0.02166 0.02172 0.02191 0.02206 0.02206 Eigenvalues --- 0.02207 0.02210 0.02884 0.04031 0.04076 Eigenvalues --- 0.04533 0.05352 0.06874 0.09327 0.11833 Eigenvalues --- 0.12404 0.12862 0.15948 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16002 0.16279 0.21755 Eigenvalues --- 0.22000 0.22002 0.23481 0.24995 0.25047 Eigenvalues --- 0.25229 0.27729 0.29210 0.31317 0.33192 Eigenvalues --- 0.33896 0.34360 0.34408 0.35361 0.35362 Eigenvalues --- 0.35525 0.35526 0.35575 0.42415 0.42490 Eigenvalues --- 0.46363 0.46689 0.47120 0.47148 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 RFO step: Lambda=-5.95599800D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.21501 -0.27378 0.05877 Iteration 1 RMS(Cart)= 0.00112187 RMS(Int)= 0.00000298 Iteration 2 RMS(Cart)= 0.00000075 RMS(Int)= 0.00000296 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62875 0.00001 0.00001 0.00001 0.00002 2.62877 R2 2.62866 -0.00001 -0.00001 -0.00002 -0.00003 2.62863 R3 2.04817 0.00000 -0.00000 0.00001 0.00001 2.04818 R4 2.62906 -0.00001 -0.00001 -0.00001 -0.00002 2.62904 R5 2.04746 -0.00000 -0.00000 -0.00001 -0.00001 2.04745 R6 2.62832 0.00001 0.00001 0.00001 0.00002 2.62835 R7 2.04818 0.00000 -0.00000 0.00001 0.00001 2.04818 R8 2.63855 0.00001 -0.00000 0.00002 0.00002 2.63857 R9 2.05061 -0.00000 -0.00000 -0.00000 -0.00001 2.05060 R10 2.63826 0.00002 -0.00001 0.00005 0.00005 2.63831 R11 2.85644 -0.00003 -0.00016 0.00005 -0.00010 2.85634 R12 2.05058 -0.00000 -0.00000 -0.00000 -0.00001 2.05057 R13 2.95969 -0.00017 -0.00005 -0.00064 -0.00069 2.95900 R14 2.06663 0.00002 0.00000 0.00005 0.00005 2.06668 R15 2.06649 0.00001 -0.00001 0.00006 0.00005 2.06654 R16 2.06611 0.00007 0.00038 -0.00009 0.00029 2.06640 R17 2.06733 0.00001 0.00003 0.00002 0.00005 2.06739 R18 2.94659 0.00008 -0.00009 0.00040 0.00031 2.94690 R19 2.25704 -0.00004 -0.00011 -0.00006 -0.00017 2.25687 R20 2.25720 0.00002 0.00013 -0.00006 0.00008 2.25728 A1 2.09691 0.00000 0.00002 -0.00002 0.00001 2.09691 A2 2.09561 -0.00000 -0.00000 0.00000 0.00000 2.09561 A3 2.09066 -0.00000 -0.00002 0.00001 -0.00001 2.09065 A4 2.08548 -0.00000 -0.00002 0.00002 -0.00001 2.08547 A5 2.09889 -0.00000 0.00002 -0.00002 -0.00001 2.09889 A6 2.09881 0.00000 0.00001 0.00001 0.00001 2.09882 A7 2.09696 0.00000 0.00001 -0.00001 0.00000 2.09696 A8 2.09552 0.00000 -0.00000 0.00002 0.00002 2.09553 A9 2.09070 -0.00000 -0.00001 -0.00001 -0.00002 2.09068 A10 2.11064 0.00000 0.00000 0.00002 0.00002 2.11066 A11 2.08732 0.00000 -0.00000 0.00000 0.00000 2.08732 A12 2.08522 -0.00000 -0.00000 -0.00002 -0.00002 2.08520 A13 2.06570 -0.00001 -0.00000 -0.00004 -0.00004 2.06565 A14 2.10841 -0.00001 -0.00003 0.00000 -0.00002 2.10839 A15 2.10889 0.00002 0.00002 0.00005 0.00008 2.10896 A16 2.11068 0.00000 -0.00001 0.00003 0.00002 2.11070 A17 2.08735 -0.00000 0.00000 -0.00001 -0.00001 2.08734 A18 2.08515 -0.00000 0.00000 -0.00002 -0.00001 2.08513 A19 1.96173 0.00007 0.00034 0.00007 0.00041 1.96214 A20 1.90598 -0.00002 -0.00001 0.00002 0.00001 1.90600 A21 1.90751 0.00000 -0.00008 0.00020 0.00011 1.90763 A22 1.91188 -0.00002 -0.00005 -0.00010 -0.00015 1.91174 A23 1.91120 -0.00004 -0.00032 -0.00009 -0.00041 1.91079 A24 1.86290 0.00001 0.00011 -0.00012 -0.00001 1.86289 A25 1.88252 0.00008 0.00035 0.00039 0.00074 1.88326 A26 1.87910 0.00001 0.00068 -0.00046 0.00020 1.87931 A27 1.87646 -0.00006 -0.00011 0.00016 0.00004 1.87650 A28 1.88447 -0.00005 -0.00101 0.00011 -0.00088 1.88359 A29 1.97296 -0.00002 -0.00053 0.00009 -0.00042 1.97254 A30 1.96454 0.00004 0.00067 -0.00029 0.00039 1.96493 A31 2.11426 -0.00007 0.00005 -0.00052 -0.00047 2.11379 A32 2.10584 -0.00000 -0.00036 0.00029 -0.00007 2.10577 A33 2.06074 0.00008 0.00031 0.00025 0.00056 2.06130 D1 0.00192 0.00001 -0.00018 0.00066 0.00048 0.00240 D2 3.13841 0.00000 -0.00003 0.00020 0.00017 3.13859 D3 -3.13473 0.00000 -0.00007 0.00035 0.00028 -3.13445 D4 0.00176 -0.00000 0.00008 -0.00011 -0.00003 0.00174 D5 0.00097 -0.00001 0.00010 -0.00036 -0.00026 0.00071 D6 -3.13631 -0.00000 0.00005 -0.00016 -0.00011 -3.13642 D7 3.13763 -0.00000 -0.00002 -0.00004 -0.00006 3.13758 D8 0.00036 0.00000 -0.00007 0.00015 0.00009 0.00044 D9 -0.00212 -0.00001 0.00017 -0.00057 -0.00040 -0.00252 D10 3.13445 -0.00000 0.00010 -0.00034 -0.00024 3.13421 D11 -3.13861 -0.00000 0.00002 -0.00011 -0.00009 -3.13870 D12 -0.00203 0.00000 -0.00005 0.00011 0.00006 -0.00197 D13 -0.00057 0.00000 -0.00007 0.00017 0.00010 -0.00048 D14 3.13646 0.00000 -0.00008 0.00006 -0.00002 3.13644 D15 -3.13716 -0.00000 -0.00000 -0.00006 -0.00006 -3.13722 D16 -0.00013 -0.00000 -0.00001 -0.00016 -0.00017 -0.00030 D17 0.00339 0.00000 -0.00001 0.00014 0.00013 0.00352 D18 -3.11752 -0.00001 0.00026 -0.00059 -0.00032 -3.11785 D19 -3.13364 0.00000 -0.00001 0.00024 0.00024 -3.13341 D20 0.02863 -0.00000 0.00027 -0.00048 -0.00021 0.02842 D21 -0.00359 0.00000 0.00000 -0.00005 -0.00004 -0.00364 D22 3.13369 -0.00000 0.00005 -0.00024 -0.00019 3.13350 D23 3.11732 0.00001 -0.00028 0.00068 0.00040 3.11772 D24 -0.02859 0.00000 -0.00023 0.00049 0.00026 -0.02833 D25 1.54954 0.00000 0.00005 0.00148 0.00153 1.55107 D26 -2.60814 0.00001 0.00020 0.00142 0.00163 -2.60652 D27 -0.57616 0.00002 0.00028 0.00141 0.00169 -0.57448 D28 -1.57086 -0.00000 0.00034 0.00073 0.00107 -1.56979 D29 0.55464 0.00000 0.00049 0.00068 0.00117 0.55581 D30 2.58662 0.00001 0.00057 0.00066 0.00123 2.58785 D31 1.01003 -0.00001 -0.00051 -0.00082 -0.00133 1.00870 D32 -1.01953 0.00001 0.00013 -0.00091 -0.00078 -1.02031 D33 -3.14034 -0.00001 -0.00098 -0.00040 -0.00138 3.14147 D34 -1.11211 -0.00001 -0.00069 -0.00083 -0.00152 -1.11363 D35 3.14151 0.00000 -0.00005 -0.00092 -0.00097 3.14054 D36 1.02071 -0.00002 -0.00116 -0.00041 -0.00157 1.01913 D37 3.13363 0.00001 -0.00061 -0.00058 -0.00119 3.13244 D38 1.10407 0.00002 0.00003 -0.00067 -0.00064 1.10343 D39 -1.01673 -0.00000 -0.00108 -0.00016 -0.00124 -1.01798 D40 -1.58001 -0.00003 0.00019 -0.00041 -0.00022 -1.58023 D41 1.48652 -0.00001 0.00034 -0.00011 0.00023 1.48675 D42 0.49567 0.00002 0.00025 0.00023 0.00048 0.49615 D43 -2.72098 0.00004 0.00040 0.00053 0.00093 -2.72005 D44 2.63667 -0.00002 -0.00094 0.00023 -0.00072 2.63595 D45 -0.57998 -0.00001 -0.00078 0.00052 -0.00027 -0.58025 Item Value Threshold Converged? Maximum Force 0.000165 0.000450 YES RMS Force 0.000029 0.000300 YES Maximum Displacement 0.003881 0.001800 NO RMS Displacement 0.001122 0.001200 YES Predicted change in Energy=-2.952916D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.011572 0.019726 -0.000253 2 6 0 0.022686 0.042466 1.390601 3 6 0 1.238634 0.019278 2.066207 4 6 0 2.432486 -0.029315 1.354271 5 6 0 2.435049 -0.056176 -0.041739 6 6 0 1.208281 -0.028733 -0.707675 7 1 0 1.189383 -0.041273 -1.792553 8 6 0 3.732945 -0.139778 -0.811890 9 6 0 4.183700 -1.617989 -1.063987 10 1 0 3.381536 -2.126196 -1.606187 11 1 0 4.291308 -2.103258 -0.089410 12 1 0 3.616865 0.375502 -1.769523 13 1 0 3.375920 -0.042224 1.890251 14 1 0 1.258407 0.043606 3.149604 15 1 0 -0.908257 0.083020 1.943407 16 1 0 -0.930130 0.044176 -0.536282 17 1 0 4.514680 0.391023 -0.261415 18 5 0 5.523467 -1.570751 -1.860617 19 1 0 5.531629 -1.571064 -3.054875 20 1 0 6.567082 -1.456703 -1.290805 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391084 0.000000 3 C 2.403318 1.391226 0.000000 4 C 2.774520 2.411142 1.390862 0.000000 5 C 2.425020 2.807280 2.424982 1.396271 0.000000 6 C 1.391010 2.411113 2.774463 2.397978 1.396131 7 H 2.145530 3.391263 3.859549 3.383482 2.148780 8 C 3.812192 4.318588 3.811866 2.528962 1.511507 9 C 4.606549 5.108439 4.599149 3.382101 2.557739 10 H 4.305887 4.996570 4.762517 3.749922 2.761941 11 H 4.778195 5.001570 4.297751 3.136985 2.763786 12 H 4.031753 4.797439 4.527218 3.365222 2.137352 13 H 3.859622 3.391313 2.145399 1.085131 2.148957 14 H 3.387738 2.149675 1.083851 2.146393 3.402810 15 H 2.151257 1.083464 2.151344 3.394151 3.890742 16 H 1.083848 2.149590 3.387787 3.858338 3.402804 17 H 4.525931 4.798819 4.035901 2.668831 2.138483 18 B 6.030883 6.590256 6.025606 4.718654 3.891090 19 H 6.506332 7.260454 6.869096 5.605555 4.578502 20 H 6.842520 7.229562 6.468416 5.111629 4.538209 6 7 8 9 10 6 C 0.000000 7 H 1.085115 0.000000 8 C 2.529252 2.727840 0.000000 9 C 3.392021 3.461614 1.565835 0.000000 10 H 3.151145 3.031035 2.168007 1.093491 0.000000 11 H 3.767089 4.095658 2.165410 1.094013 1.768848 12 H 2.663119 2.463107 1.093641 2.189312 2.518045 13 H 3.383498 4.282988 2.727370 3.444279 4.070387 14 H 3.858283 4.943368 4.674441 5.391900 5.642098 15 H 3.394180 4.286367 5.402041 6.153525 5.990207 16 H 2.146507 2.465331 4.674833 5.403010 4.944257 17 H 3.362680 3.686308 1.093564 2.188561 3.070638 18 B 4.725243 4.596544 2.520611 1.559432 2.227357 19 H 5.155528 4.773763 3.211670 2.404736 2.651371 20 H 5.576369 5.583443 3.161643 2.399577 3.270381 11 12 13 14 15 11 H 0.000000 12 H 3.069512 0.000000 13 H 3.000808 3.691408 0.000000 14 H 4.929374 5.465372 2.465198 0.000000 15 H 5.995634 5.860727 4.286337 2.480100 0.000000 16 H 5.663443 4.722904 4.943439 4.286659 2.480090 17 H 2.510163 1.755193 2.472680 4.728538 5.862112 18 B 2.222376 2.726046 4.584469 6.774895 7.653275 19 H 3.258161 3.017875 5.607023 7.704749 8.318110 20 H 2.653400 3.505700 4.722645 7.081680 8.289244 16 17 18 19 20 16 H 0.000000 17 H 5.462766 0.000000 18 B 6.783123 2.724638 0.000000 19 H 7.120860 3.561936 1.194286 0.000000 20 H 7.683107 2.947218 1.194499 2.048704 0.000000 Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.058000 1.199935 -0.112187 2 6 0 -2.738654 -0.003318 -0.267133 3 6 0 -2.051978 -1.203376 -0.112699 4 6 0 -0.694757 -1.197446 0.191291 5 6 0 0.000870 0.003294 0.345885 6 6 0 -0.700652 1.200525 0.191972 7 1 0 -0.179572 2.144271 0.315639 8 6 0 1.482260 0.006464 0.646097 9 6 0 2.355128 -0.004728 -0.653832 10 1 0 2.081793 0.870387 -1.249806 11 1 0 2.087929 -0.898286 -1.225691 12 1 0 1.726487 0.889722 1.242970 13 1 0 -0.169058 -2.138704 0.314511 14 1 0 -2.574578 -2.146300 -0.224581 15 1 0 -3.796506 -0.005923 -0.501301 16 1 0 -2.585145 2.140347 -0.223857 17 1 0 1.728798 -0.865402 1.258431 18 5 0 3.851392 -0.000136 -0.214514 19 1 0 4.445736 1.024022 -0.059035 20 1 0 4.411861 -1.021554 0.048935 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4406273 0.8985819 0.7966135 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 327 symmetry adapted cartesian basis functions of A symmetry. There are 309 symmetry adapted basis functions of A symmetry. 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 389.7477360131 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 309 RedAO= T EigKep= 2.20D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395868/Gau-45776.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000306 0.000007 0.000071 Ang= -0.04 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -336.402666071 A.U. after 7 cycles NFock= 7 Conv=0.63D-08 -V/T= 2.0047 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000008410 -0.000012711 -0.000009902 2 6 0.000007064 0.000014274 0.000010195 3 6 -0.000012329 -0.000008294 0.000000066 4 6 0.000003628 0.000007806 -0.000006943 5 6 0.000010245 0.000024861 0.000002935 6 6 -0.000010499 -0.000004920 0.000002628 7 1 0.000000488 -0.000000771 -0.000001176 8 6 0.000010904 -0.000081376 -0.000012135 9 6 -0.000061440 0.000053674 0.000004640 10 1 0.000007792 -0.000008331 -0.000000105 11 1 0.000005060 -0.000009394 0.000007454 12 1 -0.000004850 0.000026757 0.000000402 13 1 0.000000051 0.000000147 -0.000000797 14 1 0.000001025 -0.000000277 -0.000000424 15 1 -0.000000570 0.000000638 -0.000000397 16 1 0.000000745 0.000001223 0.000000002 17 1 -0.000001275 -0.000003733 0.000004563 18 5 0.000075329 0.000007890 -0.000008153 19 1 -0.000030559 -0.000003471 0.000002403 20 1 -0.000009220 -0.000003992 0.000004744 ------------------------------------------------------------------- Cartesian Forces: Max 0.000081376 RMS 0.000019761 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000042153 RMS 0.000008937 Search for a local minimum. Step number 7 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 DE= -3.92D-07 DEPred=-2.95D-07 R= 1.33D+00 Trust test= 1.33D+00 RLast= 5.62D-03 DXMaxT set to 4.24D-01 ITU= 0 1 1 1 -1 1 0 Eigenvalues --- 0.00228 0.00510 0.00596 0.01545 0.02142 Eigenvalues --- 0.02166 0.02174 0.02191 0.02206 0.02206 Eigenvalues --- 0.02207 0.02264 0.02879 0.03984 0.04175 Eigenvalues --- 0.04453 0.05352 0.07023 0.09735 0.10944 Eigenvalues --- 0.12395 0.12951 0.15505 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16003 0.16135 0.21372 Eigenvalues --- 0.22001 0.22004 0.23483 0.25003 0.25026 Eigenvalues --- 0.25294 0.27055 0.27880 0.31256 0.33436 Eigenvalues --- 0.33998 0.34361 0.34486 0.35361 0.35364 Eigenvalues --- 0.35525 0.35527 0.35576 0.42414 0.42499 Eigenvalues --- 0.46349 0.46698 0.47092 0.47151 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 RFO step: Lambda=-1.28005931D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.35811 -0.28943 -0.08152 0.01284 Iteration 1 RMS(Cart)= 0.00070776 RMS(Int)= 0.00000064 Iteration 2 RMS(Cart)= 0.00000028 RMS(Int)= 0.00000062 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62877 0.00001 0.00001 0.00001 0.00002 2.62879 R2 2.62863 -0.00001 -0.00001 -0.00001 -0.00003 2.62860 R3 2.04818 -0.00000 0.00000 -0.00000 -0.00000 2.04818 R4 2.62904 -0.00001 -0.00001 -0.00001 -0.00002 2.62902 R5 2.04745 0.00000 -0.00000 0.00000 -0.00000 2.04745 R6 2.62835 0.00001 0.00001 0.00000 0.00002 2.62836 R7 2.04818 -0.00000 0.00000 -0.00000 0.00000 2.04818 R8 2.63857 -0.00000 0.00001 -0.00001 -0.00001 2.63856 R9 2.05060 -0.00000 -0.00000 0.00000 -0.00000 2.05060 R10 2.63831 0.00000 0.00002 -0.00000 0.00001 2.63832 R11 2.85634 -0.00001 -0.00009 0.00004 -0.00004 2.85629 R12 2.05057 0.00000 -0.00000 0.00001 0.00000 2.05057 R13 2.95900 -0.00004 -0.00022 -0.00007 -0.00029 2.95871 R14 2.06668 0.00001 0.00002 0.00003 0.00005 2.06673 R15 2.06654 -0.00000 0.00001 -0.00000 0.00001 2.06654 R16 2.06640 -0.00000 0.00023 -0.00017 0.00006 2.06645 R17 2.06739 0.00001 0.00001 0.00003 0.00004 2.06743 R18 2.94690 0.00003 0.00003 0.00014 0.00016 2.94706 R19 2.25687 -0.00000 -0.00010 0.00006 -0.00004 2.25683 R20 2.25728 -0.00001 0.00007 -0.00008 -0.00001 2.25726 A1 2.09691 0.00000 0.00001 -0.00000 0.00001 2.09692 A2 2.09561 -0.00000 0.00000 -0.00000 -0.00000 2.09561 A3 2.09065 -0.00000 -0.00001 0.00000 -0.00001 2.09065 A4 2.08547 -0.00000 -0.00001 0.00001 -0.00000 2.08546 A5 2.09889 -0.00000 0.00000 -0.00001 -0.00000 2.09888 A6 2.09882 0.00000 0.00001 0.00000 0.00001 2.09883 A7 2.09696 -0.00000 0.00000 -0.00001 -0.00000 2.09696 A8 2.09553 0.00000 0.00001 0.00001 0.00001 2.09555 A9 2.09068 -0.00000 -0.00001 0.00000 -0.00001 2.09067 A10 2.11066 0.00000 0.00001 0.00000 0.00001 2.11067 A11 2.08732 0.00000 -0.00000 0.00000 0.00000 2.08732 A12 2.08520 -0.00000 -0.00001 -0.00000 -0.00001 2.08519 A13 2.06565 0.00000 -0.00002 0.00001 -0.00001 2.06564 A14 2.10839 0.00000 -0.00002 0.00002 -0.00000 2.10839 A15 2.10896 -0.00000 0.00004 -0.00003 0.00001 2.10897 A16 2.11070 -0.00000 0.00001 -0.00000 0.00000 2.11071 A17 2.08734 0.00000 -0.00000 0.00001 0.00000 2.08734 A18 2.08513 -0.00000 -0.00000 -0.00000 -0.00000 2.08513 A19 1.96214 0.00002 0.00025 -0.00006 0.00019 1.96234 A20 1.90600 -0.00002 0.00001 -0.00009 -0.00008 1.90592 A21 1.90763 -0.00001 0.00002 -0.00010 -0.00008 1.90755 A22 1.91174 0.00001 -0.00009 0.00022 0.00014 1.91187 A23 1.91079 -0.00001 -0.00026 0.00013 -0.00013 1.91067 A24 1.86289 -0.00000 0.00005 -0.00011 -0.00006 1.86282 A25 1.88326 0.00001 0.00040 -0.00013 0.00026 1.88352 A26 1.87931 0.00001 0.00031 -0.00020 0.00011 1.87942 A27 1.87650 -0.00001 -0.00022 0.00023 0.00001 1.87652 A28 1.88359 -0.00000 -0.00064 0.00043 -0.00021 1.88337 A29 1.97254 -0.00000 -0.00027 0.00010 -0.00017 1.97237 A30 1.96493 -0.00000 0.00047 -0.00044 0.00002 1.96495 A31 2.11379 -0.00004 -0.00014 -0.00019 -0.00034 2.11345 A32 2.10577 0.00001 -0.00018 0.00022 0.00004 2.10581 A33 2.06130 0.00003 0.00033 -0.00003 0.00030 2.06161 D1 0.00240 -0.00000 0.00012 -0.00026 -0.00014 0.00226 D2 3.13859 -0.00000 0.00006 -0.00008 -0.00002 3.13856 D3 -3.13445 -0.00000 0.00008 -0.00014 -0.00006 -3.13451 D4 0.00174 0.00000 0.00002 0.00005 0.00006 0.00180 D5 0.00071 0.00000 -0.00006 0.00011 0.00004 0.00076 D6 -3.13642 0.00000 -0.00003 0.00005 0.00002 -3.13640 D7 3.13758 -0.00000 -0.00002 -0.00001 -0.00004 3.13754 D8 0.00044 -0.00000 0.00001 -0.00008 -0.00006 0.00038 D9 -0.00252 0.00000 -0.00009 0.00024 0.00014 -0.00238 D10 3.13421 0.00000 -0.00006 0.00016 0.00010 3.13431 D11 -3.13870 0.00000 -0.00003 0.00005 0.00002 -3.13868 D12 -0.00197 -0.00000 0.00000 -0.00003 -0.00002 -0.00200 D13 -0.00048 -0.00000 0.00001 -0.00005 -0.00004 -0.00052 D14 3.13644 -0.00000 -0.00003 -0.00002 -0.00005 3.13640 D15 -3.13722 0.00000 -0.00002 0.00002 0.00000 -3.13721 D16 -0.00030 0.00000 -0.00006 0.00006 -0.00000 -0.00030 D17 0.00352 -0.00000 0.00004 -0.00010 -0.00006 0.00346 D18 -3.11785 0.00000 -0.00003 0.00009 0.00006 -3.11779 D19 -3.13341 -0.00000 0.00009 -0.00014 -0.00005 -3.13346 D20 0.02842 0.00000 0.00001 0.00005 0.00006 0.02848 D21 -0.00364 0.00000 -0.00002 0.00007 0.00006 -0.00358 D22 3.13350 0.00000 -0.00006 0.00014 0.00008 3.13358 D23 3.11772 -0.00000 0.00006 -0.00012 -0.00006 3.11766 D24 -0.02833 -0.00000 0.00002 -0.00006 -0.00004 -0.02837 D25 1.55107 -0.00000 0.00059 0.00053 0.00111 1.55218 D26 -2.60652 0.00001 0.00065 0.00071 0.00136 -2.60516 D27 -0.57448 -0.00000 0.00073 0.00047 0.00120 -0.57328 D28 -1.56979 0.00000 0.00051 0.00073 0.00123 -1.56856 D29 0.55581 0.00002 0.00057 0.00091 0.00148 0.55729 D30 2.58785 0.00000 0.00065 0.00067 0.00132 2.58917 D31 1.00870 0.00000 -0.00061 0.00038 -0.00023 1.00847 D32 -1.02031 -0.00000 -0.00022 0.00006 -0.00017 -1.02048 D33 3.14147 0.00000 -0.00083 0.00057 -0.00027 3.14120 D34 -1.11363 0.00000 -0.00073 0.00038 -0.00035 -1.11398 D35 3.14054 -0.00000 -0.00035 0.00005 -0.00029 3.14025 D36 1.01913 0.00000 -0.00095 0.00056 -0.00039 1.01874 D37 3.13244 0.00000 -0.00059 0.00031 -0.00028 3.13216 D38 1.10343 -0.00000 -0.00021 -0.00002 -0.00022 1.10321 D39 -1.01798 -0.00000 -0.00081 0.00049 -0.00032 -1.01830 D40 -1.58023 -0.00000 -0.00001 -0.00002 -0.00002 -1.58025 D41 1.48675 -0.00000 0.00011 0.00000 0.00011 1.48687 D42 0.49615 0.00000 0.00018 0.00003 0.00021 0.49637 D43 -2.72005 0.00001 0.00030 0.00005 0.00035 -2.71970 D44 2.63595 -0.00000 -0.00052 0.00034 -0.00018 2.63577 D45 -0.58025 -0.00000 -0.00040 0.00036 -0.00005 -0.58030 Item Value Threshold Converged? Maximum Force 0.000042 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.002033 0.001800 NO RMS Displacement 0.000708 0.001200 YES Predicted change in Energy=-6.267525D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.011698 0.019225 -0.000330 2 6 0 0.022617 0.042612 1.390525 3 6 0 1.238466 0.019840 2.066300 4 6 0 2.432428 -0.028812 1.354536 5 6 0 2.435192 -0.056196 -0.041460 6 6 0 1.208498 -0.029288 -0.707569 7 1 0 1.189745 -0.042314 -1.792445 8 6 0 3.733187 -0.139935 -0.811383 9 6 0 4.183527 -1.617958 -1.064370 10 1 0 3.381365 -2.125889 -1.606892 11 1 0 4.291003 -2.103982 -0.090129 12 1 0 3.617527 0.376202 -1.768635 13 1 0 3.375794 -0.041351 1.890643 14 1 0 1.258101 0.044580 3.149691 15 1 0 -0.908411 0.083230 1.943182 16 1 0 -0.929934 0.043290 -0.536498 17 1 0 4.515018 0.390142 -0.260339 18 5 0 5.523341 -1.570581 -1.861083 19 1 0 5.531043 -1.570221 -3.055322 20 1 0 6.567041 -1.457255 -1.291293 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391094 0.000000 3 C 2.403314 1.391215 0.000000 4 C 2.774509 2.411138 1.390870 0.000000 5 C 2.425015 2.807287 2.424992 1.396267 0.000000 6 C 1.390996 2.411116 2.774466 2.397975 1.396139 7 H 2.145521 3.391268 3.859554 3.383479 2.148786 8 C 3.812167 4.318571 3.811853 2.528938 1.511485 9 C 4.606159 5.108539 4.599659 3.382727 2.557757 10 H 4.305486 4.996808 4.763245 3.750769 2.762146 11 H 4.777921 5.001933 4.298697 3.138104 2.764025 12 H 4.031914 4.797390 4.526991 3.364921 2.137292 13 H 3.859609 3.391307 2.145407 1.085130 2.148947 14 H 3.387742 2.149672 1.083851 2.146395 3.402814 15 H 2.151264 1.083464 2.151339 3.394151 3.890749 16 H 1.083848 2.149598 3.387782 3.858327 3.402797 17 H 4.526044 4.798729 4.035612 2.668431 2.138411 18 B 6.030596 6.590395 6.026104 4.719216 3.891151 19 H 6.505573 7.260134 6.869172 5.605730 4.578202 20 H 6.842448 7.229885 6.469077 5.112327 4.538417 6 7 8 9 10 6 C 0.000000 7 H 1.085116 0.000000 8 C 2.529244 2.727839 0.000000 9 C 3.391456 3.460560 1.565682 0.000000 10 H 3.150534 3.029672 2.168092 1.093521 0.000000 11 H 3.766620 4.094650 2.165375 1.094036 1.768754 12 H 2.663401 2.463706 1.093666 2.189297 2.518411 13 H 3.383492 4.282983 2.727342 3.445319 4.071618 14 H 3.858286 4.943373 4.674420 5.392630 5.643072 15 H 3.394178 4.286366 5.402024 6.153636 5.990443 16 H 2.146491 2.465313 4.674808 5.402395 4.943519 17 H 3.362887 3.686707 1.093568 2.188336 3.070632 18 B 4.724833 4.595690 2.520569 1.559519 2.227339 19 H 5.154689 4.772445 3.211427 2.404572 2.651006 20 H 5.576182 5.582878 3.161705 2.399679 3.270352 11 12 13 14 15 11 H 0.000000 12 H 3.069571 0.000000 13 H 3.002584 3.690948 0.000000 14 H 4.930644 5.465052 2.465200 0.000000 15 H 5.996012 5.860677 4.286338 2.480107 0.000000 16 H 5.662880 4.723176 4.943427 4.286664 2.480095 17 H 2.509942 1.755175 2.471991 4.728132 5.862021 18 B 2.222487 2.725920 4.585406 6.775609 7.653428 19 H 3.258062 3.017561 5.607594 7.705050 8.317783 20 H 2.653563 3.505575 4.723723 7.082563 8.289591 16 17 18 19 20 16 H 0.000000 17 H 5.462973 0.000000 18 B 6.782615 2.724615 0.000000 19 H 7.119840 3.561918 1.194263 0.000000 20 H 7.682837 2.947294 1.194493 2.048865 0.000000 Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.057605 1.200242 -0.111902 2 6 0 -2.738705 -0.002748 -0.267020 3 6 0 -2.052420 -1.203067 -0.112974 4 6 0 -0.695177 -1.197665 0.190970 5 6 0 0.000861 0.002794 0.345852 6 6 0 -0.700259 1.200303 0.192206 7 1 0 -0.178842 2.143845 0.316026 8 6 0 1.482256 0.005382 0.645931 9 6 0 2.355172 -0.004107 -0.653795 10 1 0 2.082016 0.871683 -1.248913 11 1 0 2.088132 -0.896924 -1.226929 12 1 0 1.726515 0.887699 1.244229 13 1 0 -0.169786 -2.139128 0.313930 14 1 0 -2.575329 -2.145793 -0.225078 15 1 0 -3.796571 -0.004929 -0.501130 16 1 0 -2.584432 2.140861 -0.223326 17 1 0 1.728688 -0.867429 1.256967 18 5 0 3.851480 0.000107 -0.214313 19 1 0 4.445363 1.024325 -0.057643 20 1 0 4.412110 -1.021553 0.047823 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4408583 0.8985644 0.7965926 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 327 symmetry adapted cartesian basis functions of A symmetry. There are 309 symmetry adapted basis functions of A symmetry. 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 389.7478168199 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 309 RedAO= T EigKep= 2.20D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395868/Gau-45776.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000266 0.000002 0.000049 Ang= -0.03 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -336.402666146 A.U. after 7 cycles NFock= 7 Conv=0.45D-08 -V/T= 2.0047 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000003644 -0.000001311 -0.000006750 2 6 0.000004790 0.000001010 0.000006442 3 6 -0.000008124 -0.000000235 0.000000824 4 6 0.000002199 0.000007790 -0.000008435 5 6 -0.000003674 0.000003784 0.000017652 6 6 -0.000004524 -0.000005540 -0.000000094 7 1 0.000000041 -0.000000188 -0.000001103 8 6 0.000013800 -0.000020283 -0.000013858 9 6 -0.000036711 -0.000021248 -0.000008357 10 1 0.000011133 0.000016674 -0.000000226 11 1 0.000011810 0.000006986 0.000004100 12 1 -0.000000103 0.000012808 0.000002780 13 1 0.000000381 -0.000000696 -0.000000241 14 1 0.000000244 0.000000259 -0.000000430 15 1 -0.000000567 0.000001387 -0.000000341 16 1 0.000000023 0.000000435 0.000000566 17 1 -0.000003841 0.000003248 0.000002340 18 5 0.000023547 -0.000005837 0.000016436 19 1 -0.000007009 0.000001819 -0.000006473 20 1 -0.000007058 -0.000000862 -0.000004831 ------------------------------------------------------------------- Cartesian Forces: Max 0.000036711 RMS 0.000009331 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000016018 RMS 0.000004049 Search for a local minimum. Step number 8 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 DE= -7.52D-08 DEPred=-6.27D-08 R= 1.20D+00 Trust test= 1.20D+00 RLast= 3.41D-03 DXMaxT set to 4.24D-01 ITU= 0 0 1 1 1 -1 1 0 Eigenvalues --- 0.00222 0.00319 0.00597 0.01558 0.02142 Eigenvalues --- 0.02166 0.02174 0.02192 0.02206 0.02206 Eigenvalues --- 0.02207 0.02303 0.02951 0.04066 0.04082 Eigenvalues --- 0.04620 0.05334 0.06948 0.09551 0.12090 Eigenvalues --- 0.12608 0.12950 0.14998 0.15966 0.16000 Eigenvalues --- 0.16000 0.16000 0.16002 0.16006 0.21955 Eigenvalues --- 0.22003 0.22007 0.23487 0.24979 0.25086 Eigenvalues --- 0.25163 0.27609 0.28146 0.31623 0.33917 Eigenvalues --- 0.34312 0.34368 0.34707 0.35361 0.35372 Eigenvalues --- 0.35525 0.35527 0.35577 0.42419 0.42502 Eigenvalues --- 0.46344 0.46701 0.47037 0.47165 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 4 RFO step: Lambda=-5.61079146D-08. DIIS inversion failure, remove point 5. RFO-DIIS uses 4 points instead of 5 DidBck=F Rises=F RFO-DIIS coefs: 2.21756 -1.26088 0.03725 0.00606 0.00000 Iteration 1 RMS(Cart)= 0.00093111 RMS(Int)= 0.00000032 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 2.62879 0.00000 0.00002 -0.00000 0.00002 2.62881 R2 2.62860 -0.00000 -0.00003 0.00001 -0.00002 2.62858 R3 2.04818 -0.00000 -0.00000 0.00000 0.00000 2.04818 R4 2.62902 -0.00000 -0.00002 0.00000 -0.00002 2.62899 R5 2.04745 0.00000 0.00000 0.00000 0.00000 2.04745 R6 2.62836 0.00000 0.00002 0.00000 0.00002 2.62838 R7 2.04818 -0.00000 -0.00000 -0.00000 -0.00000 2.04818 R8 2.63856 -0.00001 -0.00001 -0.00001 -0.00002 2.63854 R9 2.05060 0.00000 -0.00000 0.00000 -0.00000 2.05060 R10 2.63832 0.00000 0.00001 0.00000 0.00002 2.63834 R11 2.85629 0.00001 -0.00004 0.00007 0.00003 2.85632 R12 2.05057 0.00000 0.00000 0.00000 0.00000 2.05058 R13 2.95871 -0.00000 -0.00033 0.00018 -0.00015 2.95856 R14 2.06673 0.00000 0.00006 -0.00003 0.00003 2.06676 R15 2.06654 0.00000 0.00001 0.00000 0.00001 2.06655 R16 2.06645 -0.00002 0.00005 -0.00007 -0.00002 2.06643 R17 2.06743 0.00000 0.00005 -0.00003 0.00002 2.06745 R18 2.94706 0.00001 0.00020 -0.00010 0.00011 2.94717 R19 2.25683 0.00001 -0.00004 0.00005 0.00001 2.25684 R20 2.25726 -0.00001 -0.00002 -0.00002 -0.00004 2.25722 A1 2.09692 0.00000 0.00001 -0.00001 0.00000 2.09693 A2 2.09561 -0.00000 -0.00000 -0.00000 -0.00001 2.09560 A3 2.09065 0.00000 -0.00001 0.00001 0.00000 2.09065 A4 2.08546 -0.00000 -0.00000 0.00000 -0.00000 2.08546 A5 2.09888 -0.00000 -0.00000 -0.00000 -0.00001 2.09888 A6 2.09883 0.00000 0.00001 -0.00000 0.00001 2.09883 A7 2.09696 -0.00000 -0.00001 0.00000 -0.00000 2.09695 A8 2.09555 0.00000 0.00001 -0.00001 0.00001 2.09555 A9 2.09067 0.00000 -0.00001 0.00000 -0.00000 2.09067 A10 2.11067 0.00000 0.00001 -0.00000 0.00001 2.11067 A11 2.08732 0.00000 0.00000 0.00000 0.00000 2.08732 A12 2.08519 -0.00000 -0.00001 0.00000 -0.00001 2.08518 A13 2.06564 0.00000 -0.00001 0.00001 -0.00000 2.06564 A14 2.10839 0.00000 0.00000 0.00002 0.00002 2.10841 A15 2.10897 -0.00000 0.00001 -0.00002 -0.00002 2.10895 A16 2.11071 -0.00000 0.00000 -0.00000 -0.00000 2.11071 A17 2.08734 0.00000 0.00000 -0.00000 0.00000 2.08734 A18 2.08513 0.00000 -0.00000 0.00000 -0.00000 2.08513 A19 1.96234 -0.00000 0.00021 -0.00014 0.00007 1.96241 A20 1.90592 -0.00000 -0.00010 0.00004 -0.00006 1.90586 A21 1.90755 -0.00000 -0.00010 0.00002 -0.00007 1.90748 A22 1.91187 0.00001 0.00018 -0.00008 0.00010 1.91197 A23 1.91067 0.00001 -0.00012 0.00015 0.00002 1.91069 A24 1.86282 -0.00000 -0.00008 0.00001 -0.00008 1.86275 A25 1.88352 -0.00001 0.00027 -0.00019 0.00009 1.88361 A26 1.87942 -0.00000 0.00010 -0.00009 0.00001 1.87942 A27 1.87652 0.00001 0.00007 -0.00009 -0.00002 1.87650 A28 1.88337 0.00001 -0.00019 0.00024 0.00005 1.88342 A29 1.97237 -0.00000 -0.00018 0.00011 -0.00007 1.97230 A30 1.96495 -0.00001 -0.00004 -0.00000 -0.00004 1.96491 A31 2.11345 -0.00001 -0.00039 0.00016 -0.00024 2.11321 A32 2.10581 0.00001 0.00008 -0.00002 0.00006 2.10587 A33 2.06161 0.00000 0.00033 -0.00015 0.00018 2.06178 D1 0.00226 -0.00000 -0.00019 0.00020 0.00001 0.00227 D2 3.13856 -0.00000 -0.00003 0.00003 -0.00000 3.13856 D3 -3.13451 -0.00000 -0.00009 0.00010 0.00001 -3.13450 D4 0.00180 -0.00000 0.00007 -0.00008 -0.00000 0.00179 D5 0.00076 0.00000 0.00006 -0.00007 -0.00001 0.00074 D6 -3.13640 0.00000 0.00003 -0.00005 -0.00002 -3.13642 D7 3.13754 0.00000 -0.00004 0.00003 -0.00001 3.13752 D8 0.00038 -0.00000 -0.00008 0.00006 -0.00002 0.00037 D9 -0.00238 0.00000 0.00019 -0.00019 -0.00000 -0.00238 D10 3.13431 0.00000 0.00013 -0.00012 0.00001 3.13432 D11 -3.13868 0.00000 0.00003 -0.00002 0.00001 -3.13867 D12 -0.00200 0.00000 -0.00003 0.00005 0.00002 -0.00198 D13 -0.00052 -0.00000 -0.00005 0.00005 -0.00000 -0.00052 D14 3.13640 0.00000 -0.00005 0.00007 0.00002 3.13641 D15 -3.13721 -0.00000 0.00001 -0.00002 -0.00002 -3.13723 D16 -0.00030 0.00000 0.00001 -0.00000 0.00000 -0.00030 D17 0.00346 -0.00000 -0.00008 0.00008 0.00000 0.00346 D18 -3.11779 0.00000 0.00008 -0.00008 -0.00000 -3.11779 D19 -3.13346 -0.00000 -0.00008 0.00006 -0.00002 -3.13348 D20 0.02848 -0.00000 0.00008 -0.00010 -0.00002 0.02846 D21 -0.00358 -0.00000 0.00007 -0.00006 0.00001 -0.00357 D22 3.13358 0.00000 0.00010 -0.00009 0.00001 3.13359 D23 3.11766 -0.00000 -0.00008 0.00009 0.00001 3.11767 D24 -0.02837 -0.00000 -0.00005 0.00006 0.00001 -0.02835 D25 1.55218 0.00000 0.00128 0.00033 0.00161 1.55379 D26 -2.60516 0.00001 0.00158 0.00017 0.00175 -2.60341 D27 -0.57328 0.00000 0.00137 0.00022 0.00158 -0.57170 D28 -1.56856 0.00001 0.00144 0.00017 0.00161 -1.56695 D29 0.55729 0.00001 0.00174 0.00001 0.00175 0.55903 D30 2.58917 0.00000 0.00153 0.00005 0.00158 2.59075 D31 1.00847 0.00000 -0.00021 0.00018 -0.00003 1.00845 D32 -1.02048 -0.00000 -0.00018 0.00005 -0.00013 -1.02061 D33 3.14120 0.00000 -0.00023 0.00015 -0.00008 3.14112 D34 -1.11398 0.00000 -0.00035 0.00027 -0.00008 -1.11406 D35 3.14025 -0.00000 -0.00032 0.00014 -0.00018 3.14007 D36 1.01874 0.00000 -0.00037 0.00024 -0.00012 1.01862 D37 3.13216 0.00000 -0.00028 0.00022 -0.00006 3.13211 D38 1.10321 -0.00001 -0.00025 0.00009 -0.00016 1.10305 D39 -1.01830 -0.00000 -0.00030 0.00020 -0.00010 -1.01840 D40 -1.58025 0.00000 -0.00003 0.00018 0.00015 -1.58010 D41 1.48687 0.00000 0.00014 0.00001 0.00014 1.48701 D42 0.49637 -0.00000 0.00025 -0.00005 0.00020 0.49657 D43 -2.71970 -0.00000 0.00042 -0.00022 0.00020 -2.71951 D44 2.63577 0.00000 -0.00017 0.00035 0.00018 2.63595 D45 -0.58030 0.00000 -0.00001 0.00018 0.00017 -0.58013 Item Value Threshold Converged? Maximum Force 0.000016 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.002582 0.001800 NO RMS Displacement 0.000931 0.001200 YES Predicted change in Energy=-2.792953D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.011864 0.018528 -0.000377 2 6 0 0.022572 0.042671 1.390477 3 6 0 1.238319 0.020602 2.066436 4 6 0 2.432404 -0.028105 1.354862 5 6 0 2.435382 -0.056250 -0.041109 6 6 0 1.208768 -0.030047 -0.707413 7 1 0 1.190175 -0.043681 -1.792286 8 6 0 3.733509 -0.140047 -0.810831 9 6 0 4.183173 -1.617985 -1.065004 10 1 0 3.380933 -2.125138 -1.608110 11 1 0 4.290343 -2.104886 -0.091155 12 1 0 3.618316 0.377098 -1.767614 13 1 0 3.375698 -0.040108 1.891106 14 1 0 1.257797 0.045923 3.149816 15 1 0 -0.908553 0.083340 1.942969 16 1 0 -0.929699 0.042050 -0.536691 17 1 0 4.515452 0.389190 -0.259130 18 5 0 5.523170 -1.570521 -1.861515 19 1 0 5.530754 -1.568987 -3.055757 20 1 0 6.566866 -1.458308 -1.291545 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391105 0.000000 3 C 2.403313 1.391204 0.000000 4 C 2.774502 2.411135 1.390881 0.000000 5 C 2.425013 2.807290 2.424997 1.396257 0.000000 6 C 1.390985 2.411118 2.774469 2.397971 1.396148 7 H 2.145512 3.391273 3.859558 3.383477 2.148795 8 C 3.812167 4.318587 3.811882 2.528958 1.511499 9 C 4.605586 5.108598 4.600332 3.383587 2.557763 10 H 4.304734 4.996950 4.764167 3.751860 2.762219 11 H 4.777291 5.002110 4.299739 3.139414 2.764108 12 H 4.032145 4.797370 4.526745 3.364585 2.137276 13 H 3.859602 3.391304 2.145418 1.085129 2.148932 14 H 3.387745 2.149667 1.083851 2.146402 3.402814 15 H 2.151270 1.083464 2.151334 3.394155 3.890752 16 H 1.083848 2.149603 3.387777 3.858320 3.402798 17 H 4.526218 4.798672 4.035309 2.667994 2.138374 18 B 6.030207 6.590480 6.026643 4.719847 3.891186 19 H 6.504898 7.259925 6.869400 5.606037 4.577970 20 H 6.842237 7.230074 6.469670 5.112996 4.538559 6 7 8 9 10 6 C 0.000000 7 H 1.085118 0.000000 8 C 2.529251 2.727836 0.000000 9 C 3.390650 3.459106 1.565600 0.000000 10 H 3.149438 3.027508 2.168075 1.093507 0.000000 11 H 3.765745 4.093098 2.165316 1.094047 1.768782 12 H 2.663778 2.464454 1.093683 2.189311 2.518526 13 H 3.383487 4.282978 2.727358 3.446781 4.073315 14 H 3.858288 4.943377 4.674447 5.393619 5.644384 15 H 3.394175 4.286364 5.402041 6.153705 5.990595 16 H 2.146482 2.465306 4.674807 5.401509 4.942286 17 H 3.363164 3.687196 1.093572 2.188285 3.070623 18 B 4.724307 4.594658 2.520532 1.559575 2.227329 19 H 5.153894 4.771116 3.211177 2.404470 2.650795 20 H 5.575873 5.582179 3.161774 2.399752 3.270328 11 12 13 14 15 11 H 0.000000 12 H 3.069589 0.000000 13 H 3.004870 3.690414 0.000000 14 H 4.932160 5.464691 2.465209 0.000000 15 H 5.996208 5.860654 4.286343 2.480112 0.000000 16 H 5.661861 4.723545 4.943419 4.286664 2.480093 17 H 2.509842 1.755142 2.471204 4.727690 5.861963 18 B 2.222518 2.725895 4.586498 6.776410 7.653523 19 H 3.258017 3.017279 5.608315 7.705533 8.317579 20 H 2.653594 3.505610 4.724840 7.083404 8.289792 16 17 18 19 20 16 H 0.000000 17 H 5.463260 0.000000 18 B 6.781966 2.724629 0.000000 19 H 7.118890 3.561800 1.194267 0.000000 20 H 7.682407 2.947445 1.194471 2.048957 0.000000 Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.057101 1.200617 -0.111517 2 6 0 -2.738732 -0.002040 -0.266977 3 6 0 -2.052968 -1.202691 -0.113315 4 6 0 -0.695701 -1.197962 0.190588 5 6 0 0.000859 0.002141 0.345803 6 6 0 -0.699754 1.200004 0.192534 7 1 0 -0.177924 2.143286 0.316606 8 6 0 1.482278 0.004028 0.645839 9 6 0 2.355199 -0.003110 -0.653800 10 1 0 2.082193 0.873766 -1.247361 11 1 0 2.088198 -0.894906 -1.228559 12 1 0 1.726560 0.885159 1.245903 13 1 0 -0.170704 -2.139685 0.313236 14 1 0 -2.576277 -2.145162 -0.225694 15 1 0 -3.796609 -0.003684 -0.501044 16 1 0 -2.583532 2.141495 -0.222635 17 1 0 1.728568 -0.869957 1.255258 18 5 0 3.851536 0.000258 -0.214210 19 1 0 4.445166 1.024321 -0.055553 20 1 0 4.412213 -1.021855 0.045958 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4409888 0.8985511 0.7965777 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 327 symmetry adapted cartesian basis functions of A symmetry. There are 309 symmetry adapted basis functions of A symmetry. 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 389.7473947550 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 309 RedAO= T EigKep= 2.20D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395868/Gau-45776.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000357 0.000001 0.000063 Ang= -0.04 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -336.402666189 A.U. after 7 cycles NFock= 7 Conv=0.55D-08 -V/T= 2.0047 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001808 -0.000001540 -0.000004702 2 6 0.000003138 0.000002483 0.000003965 3 6 -0.000005338 -0.000001165 0.000000838 4 6 0.000002861 0.000005311 -0.000007546 5 6 -0.000003426 -0.000001726 0.000017087 6 6 -0.000001935 -0.000004786 -0.000001876 7 1 -0.000000394 0.000000569 -0.000000424 8 6 0.000002261 0.000022106 -0.000008084 9 6 0.000006517 -0.000039039 -0.000005228 10 1 0.000003846 0.000013831 -0.000001239 11 1 0.000004935 0.000007196 -0.000001212 12 1 0.000001912 0.000001082 0.000002442 13 1 0.000000131 -0.000000225 0.000000075 14 1 -0.000000011 0.000000505 -0.000000243 15 1 -0.000000212 0.000001001 -0.000000125 16 1 -0.000000060 0.000000345 0.000000454 17 1 -0.000004312 -0.000000361 0.000001038 18 5 -0.000019978 -0.000007482 0.000015232 19 1 0.000008310 0.000002618 -0.000005085 20 1 -0.000000053 -0.000000723 -0.000005367 ------------------------------------------------------------------- Cartesian Forces: Max 0.000039039 RMS 0.000007968 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000021491 RMS 0.000004192 Search for a local minimum. Step number 9 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 DE= -4.26D-08 DEPred=-2.79D-08 R= 1.53D+00 Trust test= 1.53D+00 RLast= 4.09D-03 DXMaxT set to 4.24D-01 ITU= 0 0 0 1 1 1 -1 1 0 Eigenvalues --- 0.00144 0.00234 0.00600 0.01565 0.02143 Eigenvalues --- 0.02166 0.02174 0.02192 0.02206 0.02206 Eigenvalues --- 0.02207 0.02331 0.02841 0.04016 0.04106 Eigenvalues --- 0.04649 0.05364 0.06936 0.09530 0.12070 Eigenvalues --- 0.12548 0.13034 0.15986 0.15993 0.16000 Eigenvalues --- 0.16000 0.16000 0.16004 0.17098 0.22000 Eigenvalues --- 0.22002 0.22210 0.23501 0.24954 0.25065 Eigenvalues --- 0.25318 0.27869 0.30824 0.32664 0.33963 Eigenvalues --- 0.34289 0.34423 0.35360 0.35361 0.35525 Eigenvalues --- 0.35527 0.35575 0.36029 0.42427 0.42507 Eigenvalues --- 0.46315 0.46699 0.46960 0.47173 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 5 4 RFO step: Lambda=-4.32451274D-08. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 6 DidBck=F Rises=F RFO-DIIS coefs: 2.18978 -1.18978 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 Iteration 1 RMS(Cart)= 0.00115893 RMS(Int)= 0.00000053 Iteration 2 RMS(Cart)= 0.00000066 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62881 0.00000 0.00002 0.00000 0.00002 2.62883 R2 2.62858 -0.00000 -0.00003 0.00000 -0.00002 2.62856 R3 2.04818 -0.00000 0.00000 -0.00000 0.00000 2.04818 R4 2.62899 -0.00000 -0.00003 0.00000 -0.00002 2.62897 R5 2.04745 0.00000 0.00000 -0.00000 0.00000 2.04745 R6 2.62838 0.00000 0.00003 0.00000 0.00003 2.62841 R7 2.04818 -0.00000 -0.00000 0.00000 -0.00000 2.04818 R8 2.63854 -0.00001 -0.00002 -0.00001 -0.00003 2.63852 R9 2.05060 0.00000 -0.00000 -0.00000 -0.00000 2.05060 R10 2.63834 0.00000 0.00002 0.00000 0.00002 2.63836 R11 2.85632 0.00001 0.00003 0.00000 0.00003 2.85635 R12 2.05058 0.00000 0.00000 -0.00000 0.00000 2.05058 R13 2.95856 0.00002 -0.00018 0.00013 -0.00005 2.95851 R14 2.06676 -0.00000 0.00004 -0.00002 0.00002 2.06678 R15 2.06655 -0.00000 0.00001 -0.00001 -0.00000 2.06655 R16 2.06643 -0.00001 -0.00003 -0.00000 -0.00003 2.06640 R17 2.06745 -0.00000 0.00002 -0.00002 0.00000 2.06745 R18 2.94717 -0.00001 0.00013 -0.00008 0.00005 2.94722 R19 2.25684 0.00001 0.00001 0.00001 0.00001 2.25685 R20 2.25722 -0.00000 -0.00005 0.00002 -0.00003 2.25719 A1 2.09693 -0.00000 0.00000 -0.00000 0.00000 2.09693 A2 2.09560 -0.00000 -0.00001 0.00000 -0.00001 2.09559 A3 2.09065 0.00000 0.00000 0.00000 0.00001 2.09065 A4 2.08546 0.00000 -0.00000 0.00000 0.00000 2.08546 A5 2.09888 -0.00000 -0.00001 0.00000 -0.00001 2.09887 A6 2.09883 0.00000 0.00001 -0.00000 0.00001 2.09884 A7 2.09695 -0.00000 -0.00000 0.00000 -0.00000 2.09695 A8 2.09555 0.00000 0.00001 -0.00000 0.00001 2.09556 A9 2.09067 0.00000 -0.00001 0.00000 -0.00000 2.09066 A10 2.11067 -0.00000 0.00001 -0.00001 0.00000 2.11068 A11 2.08732 0.00000 0.00000 -0.00000 0.00000 2.08733 A12 2.08518 0.00000 -0.00001 0.00001 -0.00000 2.08517 A13 2.06564 0.00000 -0.00000 0.00001 0.00000 2.06564 A14 2.10841 0.00000 0.00003 0.00000 0.00003 2.10844 A15 2.10895 -0.00000 -0.00002 -0.00001 -0.00003 2.10892 A16 2.11071 -0.00000 -0.00000 -0.00000 -0.00000 2.11070 A17 2.08734 -0.00000 0.00000 -0.00000 -0.00000 2.08734 A18 2.08513 0.00000 -0.00000 0.00001 0.00001 2.08514 A19 1.96241 -0.00001 0.00009 -0.00008 0.00001 1.96242 A20 1.90586 0.00000 -0.00007 0.00005 -0.00002 1.90584 A21 1.90748 -0.00000 -0.00009 0.00002 -0.00007 1.90741 A22 1.91197 0.00000 0.00012 -0.00006 0.00006 1.91203 A23 1.91069 0.00001 0.00003 0.00002 0.00005 1.91074 A24 1.86275 -0.00000 -0.00009 0.00005 -0.00004 1.86271 A25 1.88361 -0.00001 0.00010 -0.00011 -0.00001 1.88360 A26 1.87942 -0.00000 0.00001 -0.00001 -0.00001 1.87942 A27 1.87650 0.00001 -0.00002 -0.00000 -0.00002 1.87648 A28 1.88342 0.00001 0.00006 0.00004 0.00009 1.88351 A29 1.97230 -0.00000 -0.00009 0.00004 -0.00004 1.97226 A30 1.96491 -0.00000 -0.00005 0.00004 -0.00001 1.96490 A31 2.11321 0.00001 -0.00028 0.00015 -0.00013 2.11309 A32 2.10587 0.00000 0.00007 -0.00002 0.00005 2.10592 A33 2.06178 -0.00001 0.00021 -0.00013 0.00008 2.06186 D1 0.00227 -0.00000 0.00001 -0.00006 -0.00005 0.00222 D2 3.13856 -0.00000 -0.00000 -0.00001 -0.00001 3.13855 D3 -3.13450 -0.00000 0.00001 -0.00003 -0.00002 -3.13452 D4 0.00179 0.00000 -0.00000 0.00002 0.00001 0.00181 D5 0.00074 0.00000 -0.00001 0.00002 0.00001 0.00075 D6 -3.13642 0.00000 -0.00002 0.00003 0.00001 -3.13640 D7 3.13752 -0.00000 -0.00001 -0.00001 -0.00002 3.13750 D8 0.00037 0.00000 -0.00002 0.00001 -0.00001 0.00035 D9 -0.00238 0.00000 -0.00000 0.00005 0.00005 -0.00233 D10 3.13432 0.00000 0.00001 0.00003 0.00004 3.13436 D11 -3.13867 0.00000 0.00001 0.00001 0.00002 -3.13865 D12 -0.00198 -0.00000 0.00003 -0.00002 0.00001 -0.00197 D13 -0.00052 -0.00000 -0.00000 -0.00002 -0.00002 -0.00054 D14 3.13641 0.00000 0.00002 -0.00002 -0.00000 3.13641 D15 -3.13723 0.00000 -0.00002 0.00001 -0.00001 -3.13724 D16 -0.00030 0.00000 0.00000 0.00001 0.00001 -0.00028 D17 0.00346 -0.00000 0.00000 -0.00002 -0.00002 0.00344 D18 -3.11779 0.00000 -0.00000 0.00002 0.00002 -3.11777 D19 -3.13348 -0.00000 -0.00002 -0.00002 -0.00004 -3.13352 D20 0.02846 0.00000 -0.00002 0.00003 0.00000 0.02846 D21 -0.00357 0.00000 0.00001 0.00002 0.00002 -0.00355 D22 3.13359 0.00000 0.00001 0.00000 0.00002 3.13361 D23 3.11767 -0.00000 0.00001 -0.00003 -0.00001 3.11765 D24 -0.02835 -0.00000 0.00002 -0.00004 -0.00002 -0.02837 D25 1.55379 0.00000 0.00192 0.00003 0.00194 1.55574 D26 -2.60341 0.00000 0.00208 -0.00006 0.00202 -2.60139 D27 -0.57170 0.00000 0.00188 0.00003 0.00192 -0.56978 D28 -1.56695 0.00001 0.00191 0.00007 0.00198 -1.56496 D29 0.55903 0.00000 0.00208 -0.00002 0.00206 0.56109 D30 2.59075 0.00000 0.00188 0.00008 0.00196 2.59270 D31 1.00845 0.00000 -0.00003 0.00018 0.00015 1.00859 D32 -1.02061 0.00000 -0.00016 0.00020 0.00005 -1.02056 D33 3.14112 0.00000 -0.00009 0.00017 0.00008 3.14120 D34 -1.11406 0.00000 -0.00009 0.00021 0.00012 -1.11394 D35 3.14007 0.00000 -0.00021 0.00023 0.00002 3.14009 D36 1.01862 0.00000 -0.00015 0.00020 0.00005 1.01867 D37 3.13211 -0.00000 -0.00007 0.00017 0.00010 3.13221 D38 1.10305 -0.00000 -0.00019 0.00019 0.00000 1.10306 D39 -1.01840 -0.00000 -0.00012 0.00016 0.00003 -1.01837 D40 -1.58010 0.00000 0.00018 0.00017 0.00035 -1.57974 D41 1.48701 0.00000 0.00017 0.00015 0.00032 1.48733 D42 0.49657 -0.00000 0.00024 0.00006 0.00030 0.49687 D43 -2.71951 -0.00000 0.00023 0.00004 0.00027 -2.71924 D44 2.63595 0.00000 0.00021 0.00017 0.00038 2.63633 D45 -0.58013 0.00000 0.00020 0.00015 0.00035 -0.57978 Item Value Threshold Converged? Maximum Force 0.000021 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.003126 0.001800 NO RMS Displacement 0.001159 0.001200 YES Predicted change in Energy=-2.162266D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.012064 0.017613 -0.000397 2 6 0 0.022562 0.042700 1.390455 3 6 0 1.238208 0.021510 2.066599 4 6 0 2.432424 -0.027203 1.355218 5 6 0 2.435611 -0.056251 -0.040719 6 6 0 1.209075 -0.030970 -0.707224 7 1 0 1.190639 -0.045331 -1.792092 8 6 0 3.733873 -0.140079 -0.810246 9 6 0 4.182671 -1.618009 -1.065832 10 1 0 3.380307 -2.124047 -1.609765 11 1 0 4.289270 -2.105987 -0.092459 12 1 0 3.619225 0.378189 -1.766498 13 1 0 3.375648 -0.038516 1.891599 14 1 0 1.257528 0.047534 3.149965 15 1 0 -0.908661 0.083391 1.942779 16 1 0 -0.929435 0.040430 -0.536854 17 1 0 4.515967 0.388140 -0.257788 18 5 0 5.522953 -1.570521 -1.861908 19 1 0 5.530727 -1.567367 -3.056154 20 1 0 6.566588 -1.459887 -1.291550 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391118 0.000000 3 C 2.403314 1.391192 0.000000 4 C 2.774499 2.411133 1.390895 0.000000 5 C 2.425008 2.807286 2.424997 1.396243 0.000000 6 C 1.390971 2.411120 2.774473 2.397971 1.396158 7 H 2.145501 3.391277 3.859564 3.383478 2.148810 8 C 3.812163 4.318601 3.811914 2.528980 1.511516 9 C 4.604821 5.108601 4.601088 3.384599 2.557765 10 H 4.303701 4.997056 4.765256 3.753180 2.762270 11 H 4.776258 5.002068 4.300786 3.140857 2.764081 12 H 4.032461 4.797384 4.526489 3.364216 2.137287 13 H 3.859598 3.391301 2.145432 1.085129 2.148916 14 H 3.387751 2.149660 1.083850 2.146412 3.402810 15 H 2.151277 1.083464 2.151327 3.394158 3.890748 16 H 1.083848 2.149610 3.387773 3.858317 3.402798 17 H 4.526443 4.798617 4.034960 2.667480 2.138337 18 B 6.029701 6.590497 6.027170 4.720498 3.891199 19 H 6.504265 7.259788 6.869706 5.606406 4.577779 20 H 6.841921 7.230159 6.470189 5.113636 4.538694 6 7 8 9 10 6 C 0.000000 7 H 1.085120 0.000000 8 C 2.529253 2.727827 0.000000 9 C 3.389626 3.457315 1.565574 0.000000 10 H 3.147984 3.024724 2.168033 1.093492 0.000000 11 H 3.764469 4.091036 2.165289 1.094048 1.768828 12 H 2.664263 2.465372 1.093693 2.189340 2.518498 13 H 3.383486 4.282978 2.727381 3.448548 4.075415 14 H 3.858292 4.943383 4.674479 5.394760 5.645971 15 H 3.394172 4.286361 5.402055 6.153711 5.990710 16 H 2.146474 2.465297 4.674801 5.400357 4.940645 17 H 3.363507 3.687790 1.093571 2.188299 3.070610 18 B 4.723670 4.593477 2.520509 1.559599 2.227307 19 H 5.153122 4.769782 3.210910 2.404413 2.650706 20 H 5.575499 5.581429 3.161934 2.399795 3.270284 11 12 13 14 15 11 H 0.000000 12 H 3.069608 0.000000 13 H 3.007595 3.689804 0.000000 14 H 4.933804 5.464299 2.465223 0.000000 15 H 5.996170 5.860665 4.286349 2.480112 0.000000 16 H 5.660342 4.724025 4.943415 4.286664 2.480092 17 H 2.509859 1.755122 2.470269 4.727179 5.861908 18 B 2.222532 2.725941 4.587677 6.777229 7.653544 19 H 3.258038 3.016992 5.609101 7.706105 8.317455 20 H 2.653572 3.505859 4.725975 7.084172 8.289870 16 17 18 19 20 16 H 0.000000 17 H 5.463624 0.000000 18 B 6.781168 2.724624 0.000000 19 H 7.117976 3.561544 1.194275 0.000000 20 H 7.681854 2.947696 1.194455 2.048997 0.000000 Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.056496 1.201043 -0.111100 2 6 0 -2.738739 -0.001231 -0.266951 3 6 0 -2.053574 -1.202268 -0.113741 4 6 0 -0.696292 -1.198317 0.190167 5 6 0 0.000855 0.001373 0.345807 6 6 0 -0.699161 1.199650 0.192940 7 1 0 -0.176860 2.142632 0.317331 8 6 0 1.482297 0.002461 0.645820 9 6 0 2.355192 -0.001805 -0.653817 10 1 0 2.082357 0.876507 -1.245301 11 1 0 2.088073 -0.892251 -1.230613 12 1 0 1.726635 0.882185 1.247942 13 1 0 -0.171753 -2.140340 0.312464 14 1 0 -2.577344 -2.144441 -0.226460 15 1 0 -3.796621 -0.002258 -0.501001 16 1 0 -2.582465 2.142218 -0.221884 17 1 0 1.728450 -0.872928 1.253274 18 5 0 3.851546 0.000331 -0.214192 19 1 0 4.445099 1.024029 -0.052854 20 1 0 4.412208 -1.022445 0.043315 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4410061 0.8985508 0.7965761 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 327 symmetry adapted cartesian basis functions of A symmetry. There are 309 symmetry adapted basis functions of A symmetry. 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 389.7473813332 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 309 RedAO= T EigKep= 2.20D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395868/Gau-45776.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000433 -0.000000 0.000074 Ang= -0.05 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -336.402666218 A.U. after 7 cycles NFock= 7 Conv=0.57D-08 -V/T= 2.0047 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000650 0.000001875 -0.000002303 2 6 0.000001267 -0.000001247 0.000001744 3 6 -0.000002664 0.000001439 0.000000440 4 6 0.000002368 0.000002957 -0.000004475 5 6 0.000000318 -0.000007662 0.000009797 6 6 -0.000000868 -0.000002827 -0.000001951 7 1 -0.000000392 0.000000634 0.000000063 8 6 -0.000008405 0.000043340 -0.000000264 9 6 0.000033441 -0.000034236 -0.000002738 10 1 -0.000002376 0.000005023 -0.000001315 11 1 -0.000002206 0.000004457 -0.000003808 12 1 0.000003399 -0.000007544 0.000001319 13 1 -0.000000061 0.000000010 0.000000111 14 1 -0.000000150 0.000000609 -0.000000076 15 1 0.000000103 0.000000833 0.000000010 16 1 -0.000000076 0.000000321 0.000000304 17 1 -0.000002242 -0.000003123 0.000000066 18 5 -0.000042236 -0.000006062 0.000009597 19 1 0.000015295 0.000002469 -0.000002362 20 1 0.000004836 -0.000001266 -0.000004159 ------------------------------------------------------------------- Cartesian Forces: Max 0.000043340 RMS 0.000010672 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000028387 RMS 0.000004965 Search for a local minimum. Step number 10 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 DE= -2.95D-08 DEPred=-2.16D-08 R= 1.37D+00 Trust test= 1.37D+00 RLast= 4.93D-03 DXMaxT set to 4.24D-01 ITU= 0 0 0 0 1 1 1 -1 1 0 Eigenvalues --- 0.00096 0.00230 0.00607 0.01570 0.02144 Eigenvalues --- 0.02166 0.02175 0.02192 0.02206 0.02206 Eigenvalues --- 0.02207 0.02350 0.02845 0.04037 0.04161 Eigenvalues --- 0.04529 0.05398 0.07034 0.09741 0.11590 Eigenvalues --- 0.12523 0.13045 0.15993 0.15999 0.16000 Eigenvalues --- 0.16000 0.16004 0.16025 0.18074 0.21858 Eigenvalues --- 0.22001 0.22015 0.23487 0.24952 0.25046 Eigenvalues --- 0.25517 0.27912 0.31352 0.31816 0.33475 Eigenvalues --- 0.34171 0.34396 0.35359 0.35362 0.35524 Eigenvalues --- 0.35525 0.35573 0.35831 0.42420 0.42501 Eigenvalues --- 0.46194 0.46702 0.46930 0.47164 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 6 5 4 RFO step: Lambda=-2.51583084D-08. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 7 DidBck=F Rises=F RFO-DIIS coefs: 1.78195 -0.78195 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00093636 RMS(Int)= 0.00000038 Iteration 2 RMS(Cart)= 0.00000046 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62883 0.00000 0.00002 -0.00000 0.00002 2.62885 R2 2.62856 -0.00000 -0.00002 0.00000 -0.00002 2.62854 R3 2.04818 -0.00000 0.00000 -0.00000 -0.00000 2.04818 R4 2.62897 -0.00000 -0.00002 0.00000 -0.00002 2.62895 R5 2.04745 0.00000 0.00000 0.00000 0.00000 2.04745 R6 2.62841 0.00000 0.00002 0.00000 0.00002 2.62843 R7 2.04818 -0.00000 -0.00000 -0.00000 -0.00000 2.04818 R8 2.63852 -0.00000 -0.00002 -0.00000 -0.00002 2.63849 R9 2.05060 -0.00000 -0.00000 -0.00000 -0.00000 2.05059 R10 2.63836 0.00000 0.00002 0.00000 0.00002 2.63837 R11 2.85635 0.00000 0.00003 -0.00001 0.00002 2.85637 R12 2.05058 -0.00000 0.00000 -0.00000 0.00000 2.05058 R13 2.95851 0.00003 -0.00004 0.00010 0.00006 2.95857 R14 2.06678 -0.00001 0.00002 -0.00001 0.00000 2.06678 R15 2.06655 -0.00000 -0.00000 -0.00001 -0.00001 2.06654 R16 2.06640 -0.00000 -0.00002 0.00000 -0.00002 2.06638 R17 2.06745 -0.00001 0.00000 -0.00001 -0.00001 2.06744 R18 2.94722 -0.00002 0.00004 -0.00007 -0.00003 2.94718 R19 2.25685 0.00000 0.00001 0.00001 0.00002 2.25687 R20 2.25719 0.00000 -0.00002 0.00001 -0.00001 2.25718 A1 2.09693 -0.00000 0.00000 -0.00000 0.00000 2.09693 A2 2.09559 -0.00000 -0.00001 -0.00000 -0.00001 2.09559 A3 2.09065 0.00000 0.00000 0.00000 0.00001 2.09066 A4 2.08546 0.00000 0.00000 0.00000 0.00000 2.08546 A5 2.09887 -0.00000 -0.00001 0.00000 -0.00000 2.09886 A6 2.09884 -0.00000 0.00001 -0.00000 0.00000 2.09884 A7 2.09695 0.00000 -0.00000 0.00000 -0.00000 2.09695 A8 2.09556 -0.00000 0.00001 -0.00000 0.00000 2.09557 A9 2.09066 0.00000 -0.00000 0.00000 -0.00000 2.09066 A10 2.11068 -0.00000 0.00000 -0.00000 -0.00000 2.11067 A11 2.08733 0.00000 0.00000 -0.00000 0.00000 2.08733 A12 2.08517 0.00000 -0.00000 0.00000 -0.00000 2.08517 A13 2.06564 0.00000 0.00000 0.00000 0.00001 2.06565 A14 2.10844 0.00000 0.00002 0.00000 0.00002 2.10846 A15 2.10892 -0.00000 -0.00002 -0.00000 -0.00003 2.10889 A16 2.11070 -0.00000 -0.00000 -0.00000 -0.00000 2.11070 A17 2.08734 -0.00000 -0.00000 -0.00000 -0.00000 2.08734 A18 2.08514 0.00000 0.00000 0.00000 0.00001 2.08514 A19 1.96242 -0.00001 0.00001 -0.00005 -0.00004 1.96238 A20 1.90584 0.00001 -0.00001 0.00004 0.00003 1.90587 A21 1.90741 0.00000 -0.00005 0.00002 -0.00004 1.90737 A22 1.91203 -0.00000 0.00005 -0.00005 -0.00000 1.91203 A23 1.91074 0.00001 0.00004 0.00001 0.00005 1.91080 A24 1.86271 0.00000 -0.00003 0.00004 0.00000 1.86271 A25 1.88360 -0.00001 -0.00001 -0.00007 -0.00007 1.88353 A26 1.87942 -0.00000 -0.00000 -0.00001 -0.00001 1.87941 A27 1.87648 0.00001 -0.00002 -0.00001 -0.00003 1.87645 A28 1.88351 0.00000 0.00007 0.00001 0.00008 1.88359 A29 1.97226 -0.00000 -0.00003 0.00003 -0.00001 1.97225 A30 1.96490 -0.00000 -0.00001 0.00004 0.00003 1.96493 A31 2.11309 0.00002 -0.00010 0.00011 0.00001 2.11310 A32 2.10592 -0.00000 0.00004 -0.00001 0.00003 2.10595 A33 2.06186 -0.00002 0.00006 -0.00010 -0.00004 2.06181 D1 0.00222 0.00000 -0.00004 0.00003 -0.00000 0.00222 D2 3.13855 0.00000 -0.00001 0.00001 -0.00000 3.13855 D3 -3.13452 0.00000 -0.00001 0.00002 0.00000 -3.13452 D4 0.00181 -0.00000 0.00001 -0.00001 0.00000 0.00181 D5 0.00075 -0.00000 0.00001 -0.00001 -0.00000 0.00075 D6 -3.13640 -0.00000 0.00001 -0.00001 0.00000 -3.13640 D7 3.13750 0.00000 -0.00002 0.00001 -0.00001 3.13750 D8 0.00035 0.00000 -0.00001 0.00001 0.00000 0.00035 D9 -0.00233 -0.00000 0.00004 -0.00003 0.00001 -0.00232 D10 3.13436 -0.00000 0.00003 -0.00002 0.00001 3.13437 D11 -3.13865 -0.00000 0.00001 -0.00001 0.00001 -3.13864 D12 -0.00197 0.00000 0.00001 0.00001 0.00001 -0.00196 D13 -0.00054 0.00000 -0.00001 0.00001 -0.00001 -0.00055 D14 3.13641 0.00000 -0.00000 0.00001 0.00001 3.13643 D15 -3.13724 -0.00000 -0.00001 -0.00001 -0.00001 -3.13725 D16 -0.00028 0.00000 0.00001 -0.00000 0.00001 -0.00028 D17 0.00344 0.00000 -0.00001 0.00002 0.00001 0.00345 D18 -3.11777 0.00000 0.00002 0.00000 0.00002 -3.11775 D19 -3.13352 0.00000 -0.00003 0.00001 -0.00002 -3.13353 D20 0.02846 -0.00000 0.00000 -0.00000 -0.00000 0.02846 D21 -0.00355 -0.00000 0.00002 -0.00002 -0.00000 -0.00355 D22 3.13361 -0.00000 0.00001 -0.00002 -0.00001 3.13360 D23 3.11765 -0.00000 -0.00001 -0.00000 -0.00001 3.11764 D24 -0.02837 -0.00000 -0.00002 -0.00000 -0.00002 -0.02839 D25 1.55574 0.00000 0.00152 0.00001 0.00152 1.55726 D26 -2.60139 -0.00000 0.00158 -0.00007 0.00151 -2.59988 D27 -0.56978 0.00000 0.00150 0.00001 0.00151 -0.56827 D28 -1.56496 0.00000 0.00155 -0.00001 0.00154 -1.56343 D29 0.56109 -0.00000 0.00161 -0.00008 0.00152 0.56262 D30 2.59270 0.00000 0.00153 -0.00001 0.00152 2.59423 D31 1.00859 0.00000 0.00012 0.00010 0.00022 1.00881 D32 -1.02056 0.00000 0.00004 0.00013 0.00017 -1.02039 D33 3.14120 -0.00000 0.00006 0.00009 0.00015 3.14135 D34 -1.11394 0.00000 0.00009 0.00012 0.00022 -1.11372 D35 3.14009 0.00000 0.00002 0.00015 0.00016 3.14025 D36 1.01867 -0.00000 0.00004 0.00011 0.00015 1.01882 D37 3.13221 -0.00000 0.00008 0.00010 0.00018 3.13240 D38 1.10306 0.00000 0.00000 0.00013 0.00013 1.10319 D39 -1.01837 -0.00000 0.00003 0.00009 0.00012 -1.01825 D40 -1.57974 0.00000 0.00028 0.00018 0.00046 -1.57928 D41 1.48733 0.00000 0.00025 0.00016 0.00041 1.48774 D42 0.49687 -0.00000 0.00024 0.00011 0.00035 0.49722 D43 -2.71924 -0.00000 0.00021 0.00008 0.00029 -2.71894 D44 2.63633 0.00000 0.00030 0.00017 0.00047 2.63680 D45 -0.57978 0.00000 0.00027 0.00014 0.00042 -0.57936 Item Value Threshold Converged? Maximum Force 0.000028 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.002768 0.001800 NO RMS Displacement 0.000936 0.001200 YES Predicted change in Energy=-1.257922D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.012218 0.016872 -0.000389 2 6 0 0.022581 0.042675 1.390460 3 6 0 1.238161 0.022224 2.066724 4 6 0 2.432468 -0.026462 1.355471 5 6 0 2.435789 -0.056226 -0.040439 6 6 0 1.209301 -0.031686 -0.707078 7 1 0 1.190966 -0.046604 -1.791941 8 6 0 3.734138 -0.140046 -0.809840 9 6 0 4.182242 -1.618035 -1.066507 10 1 0 3.379767 -2.123110 -1.611146 11 1 0 4.288274 -2.106858 -0.093504 12 1 0 3.619903 0.379018 -1.765711 13 1 0 3.375647 -0.037207 1.891941 14 1 0 1.257375 0.048798 3.150078 15 1 0 -0.908710 0.083350 1.942673 16 1 0 -0.929242 0.039111 -0.536938 17 1 0 4.516362 0.387387 -0.256825 18 5 0 5.522770 -1.570565 -1.862137 19 1 0 5.530901 -1.565950 -3.056384 20 1 0 6.566332 -1.461352 -1.291381 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391127 0.000000 3 C 2.403315 1.391182 0.000000 4 C 2.774498 2.411132 1.390906 0.000000 5 C 2.425004 2.807281 2.424995 1.396230 0.000000 6 C 1.390962 2.411120 2.774476 2.397972 1.396167 7 H 2.145492 3.391280 3.859568 3.383480 2.148823 8 C 3.812155 4.318607 3.811936 2.528995 1.511527 9 C 4.604196 5.108564 4.601651 3.385379 2.557764 10 H 4.302841 4.997096 4.766095 3.754214 2.762286 11 H 4.775306 5.001878 4.301484 3.141909 2.763984 12 H 4.032729 4.797424 4.526318 3.363955 2.137318 13 H 3.859597 3.391300 2.145443 1.085128 2.148903 14 H 3.387754 2.149653 1.083850 2.146421 3.402806 15 H 2.151283 1.083464 2.151321 3.394161 3.890744 16 H 1.083848 2.149615 3.387769 3.858316 3.402798 17 H 4.526627 4.798588 4.034702 2.667093 2.138317 18 B 6.029282 6.590449 6.027503 4.720934 3.891177 19 H 6.503867 7.259731 6.869945 5.606672 4.577653 20 H 6.841653 7.230149 6.470492 5.114056 4.538790 6 7 8 9 10 6 C 0.000000 7 H 1.085121 0.000000 8 C 2.529250 2.727816 0.000000 9 C 3.388815 3.455919 1.565607 0.000000 10 H 3.146795 3.022485 2.167998 1.093480 0.000000 11 H 3.763360 4.089333 2.165306 1.094041 1.768865 12 H 2.664654 2.466086 1.093694 2.189367 2.518373 13 H 3.383486 4.282979 2.727400 3.449931 4.077085 14 H 3.858295 4.943387 4.674502 5.395625 5.647211 15 H 3.394169 4.286359 5.402062 6.153670 5.990753 16 H 2.146468 2.465291 4.674793 5.399429 4.939299 17 H 3.363777 3.688250 1.093565 2.188365 3.070607 18 B 4.723169 4.592593 2.520499 1.559582 2.227277 19 H 5.152614 4.768885 3.210688 2.404414 2.650758 20 H 5.575225 5.580916 3.162127 2.399793 3.270224 11 12 13 14 15 11 H 0.000000 12 H 3.069621 0.000000 13 H 3.009707 3.689352 0.000000 14 H 4.934980 5.464025 2.465235 0.000000 15 H 5.995971 5.860705 4.286352 2.480109 0.000000 16 H 5.659000 4.724419 4.943414 4.286663 2.480091 17 H 2.509971 1.755120 2.469556 4.726799 5.861879 18 B 2.222533 2.725999 4.588510 6.777775 7.653492 19 H 3.258122 3.016728 5.609643 7.706530 8.317412 20 H 2.653514 3.506193 4.726754 7.084641 8.289841 16 17 18 19 20 16 H 0.000000 17 H 5.463914 0.000000 18 B 6.780536 2.724603 0.000000 19 H 7.117392 3.561228 1.194284 0.000000 20 H 7.681419 2.947969 1.194450 2.048973 0.000000 Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.056030 1.201355 -0.110796 2 6 0 -2.738724 -0.000632 -0.266971 3 6 0 -2.054016 -1.201956 -0.114064 4 6 0 -0.696729 -1.198589 0.189877 5 6 0 0.000855 0.000791 0.345835 6 6 0 -0.698710 1.199379 0.193265 7 1 0 -0.176063 2.142137 0.317913 8 6 0 1.482307 0.001286 0.645860 9 6 0 2.355170 -0.000741 -0.653845 10 1 0 2.082462 0.878753 -1.243606 11 1 0 2.087858 -0.890067 -1.232264 12 1 0 1.726714 0.879941 1.249513 13 1 0 -0.172537 -2.140836 0.311927 14 1 0 -2.578131 -2.143906 -0.227045 15 1 0 -3.796603 -0.001198 -0.501037 16 1 0 -2.581653 2.142751 -0.221344 17 1 0 1.728376 -0.875176 1.251787 18 5 0 3.851513 0.000328 -0.214243 19 1 0 4.445129 1.023629 -0.050572 20 1 0 4.412144 -1.023032 0.040981 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4409299 0.8985598 0.7965847 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 327 symmetry adapted cartesian basis functions of A symmetry. There are 309 symmetry adapted basis functions of A symmetry. 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 389.7476113452 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 309 RedAO= T EigKep= 2.20D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395868/Gau-45776.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000335 -0.000001 0.000056 Ang= -0.04 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -336.402666235 A.U. after 7 cycles NFock= 7 Conv=0.44D-08 -V/T= 2.0047 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000280 0.000002380 -0.000000751 2 6 0.000000057 -0.000001301 0.000000423 3 6 -0.000000622 0.000001766 -0.000000008 4 6 0.000001318 0.000000665 -0.000000986 5 6 0.000004149 -0.000007088 0.000001402 6 6 -0.000001152 -0.000001260 -0.000001090 7 1 -0.000000219 0.000000536 0.000000270 8 6 -0.000012762 0.000035492 0.000004708 9 6 0.000034837 -0.000013354 0.000000674 10 1 -0.000006288 -0.000004058 -0.000001270 11 1 -0.000006187 0.000001055 -0.000003454 12 1 0.000003281 -0.000009475 -0.000000136 13 1 -0.000000147 0.000000339 -0.000000007 14 1 -0.000000003 0.000000658 0.000000008 15 1 0.000000311 0.000000570 -0.000000021 16 1 -0.000000066 0.000000501 -0.000000005 17 1 0.000000400 -0.000004472 -0.000000307 18 5 -0.000035831 -0.000001787 0.000001562 19 1 0.000012068 0.000001224 0.000000756 20 1 0.000006577 -0.000002392 -0.000001766 ------------------------------------------------------------------- Cartesian Forces: Max 0.000035831 RMS 0.000008800 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000017993 RMS 0.000003664 Search for a local minimum. Step number 11 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 DE= -1.67D-08 DEPred=-1.26D-08 R= 1.33D+00 Trust test= 1.33D+00 RLast= 3.90D-03 DXMaxT set to 4.24D-01 ITU= 0 0 0 0 0 1 1 1 -1 1 0 Eigenvalues --- 0.00081 0.00227 0.00616 0.01577 0.02143 Eigenvalues --- 0.02166 0.02176 0.02192 0.02206 0.02206 Eigenvalues --- 0.02207 0.02373 0.02922 0.04057 0.04186 Eigenvalues --- 0.04422 0.05397 0.07134 0.10243 0.10781 Eigenvalues --- 0.12534 0.13029 0.15942 0.15996 0.16000 Eigenvalues --- 0.16000 0.16003 0.16006 0.16535 0.21328 Eigenvalues --- 0.22001 0.22008 0.23488 0.24948 0.25022 Eigenvalues --- 0.25731 0.26695 0.28036 0.31572 0.33776 Eigenvalues --- 0.34227 0.34389 0.35350 0.35361 0.35522 Eigenvalues --- 0.35525 0.35565 0.35759 0.42416 0.42517 Eigenvalues --- 0.46133 0.46715 0.46930 0.47160 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 7 6 5 4 RFO step: Lambda=-5.81311767D-09. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 8 DidBck=F Rises=F RFO-DIIS coefs: 1.56867 -0.56867 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00054433 RMS(Int)= 0.00000015 Iteration 2 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62885 0.00000 0.00001 -0.00000 0.00001 2.62886 R2 2.62854 -0.00000 -0.00001 0.00000 -0.00001 2.62853 R3 2.04818 0.00000 -0.00000 0.00000 -0.00000 2.04818 R4 2.62895 -0.00000 -0.00001 0.00000 -0.00001 2.62894 R5 2.04745 -0.00000 0.00000 -0.00000 -0.00000 2.04745 R6 2.62843 0.00000 0.00001 -0.00000 0.00001 2.62844 R7 2.04818 0.00000 -0.00000 0.00000 -0.00000 2.04818 R8 2.63849 -0.00000 -0.00001 0.00000 -0.00001 2.63848 R9 2.05059 -0.00000 -0.00000 -0.00000 -0.00000 2.05059 R10 2.63837 0.00000 0.00001 0.00000 0.00001 2.63838 R11 2.85637 -0.00000 0.00001 -0.00001 -0.00000 2.85637 R12 2.05058 -0.00000 0.00000 -0.00000 0.00000 2.05058 R13 2.95857 0.00002 0.00004 0.00006 0.00009 2.95866 R14 2.06678 -0.00000 0.00000 -0.00001 -0.00001 2.06677 R15 2.06654 -0.00000 -0.00001 -0.00000 -0.00001 2.06653 R16 2.06638 0.00001 -0.00001 0.00002 0.00000 2.06638 R17 2.06744 -0.00000 -0.00001 -0.00001 -0.00002 2.06742 R18 2.94718 -0.00001 -0.00002 -0.00005 -0.00006 2.94712 R19 2.25687 -0.00000 0.00001 -0.00000 0.00001 2.25688 R20 2.25718 0.00000 -0.00001 0.00001 0.00001 2.25719 A1 2.09693 -0.00000 0.00000 -0.00000 0.00000 2.09693 A2 2.09559 -0.00000 -0.00000 0.00000 -0.00000 2.09558 A3 2.09066 0.00000 0.00000 0.00000 0.00000 2.09066 A4 2.08546 0.00000 0.00000 0.00000 0.00000 2.08547 A5 2.09886 0.00000 -0.00000 0.00000 -0.00000 2.09886 A6 2.09884 -0.00000 0.00000 -0.00000 0.00000 2.09885 A7 2.09695 0.00000 -0.00000 0.00000 -0.00000 2.09695 A8 2.09557 -0.00000 0.00000 -0.00000 0.00000 2.09557 A9 2.09066 -0.00000 -0.00000 0.00000 -0.00000 2.09066 A10 2.11067 -0.00000 -0.00000 -0.00000 -0.00000 2.11067 A11 2.08733 -0.00000 0.00000 -0.00000 0.00000 2.08733 A12 2.08517 0.00000 -0.00000 0.00000 0.00000 2.08517 A13 2.06565 0.00000 0.00000 -0.00000 0.00000 2.06565 A14 2.10846 0.00000 0.00001 -0.00000 0.00001 2.10847 A15 2.10889 -0.00000 -0.00002 0.00000 -0.00002 2.10888 A16 2.11070 -0.00000 -0.00000 0.00000 -0.00000 2.11069 A17 2.08734 -0.00000 -0.00000 -0.00000 -0.00000 2.08733 A18 2.08514 0.00000 0.00000 0.00000 0.00000 2.08515 A19 1.96238 -0.00001 -0.00003 -0.00003 -0.00005 1.96233 A20 1.90587 0.00001 0.00002 0.00004 0.00005 1.90593 A21 1.90737 0.00000 -0.00002 0.00002 0.00000 1.90737 A22 1.91203 -0.00001 -0.00000 -0.00005 -0.00005 1.91198 A23 1.91080 0.00000 0.00003 -0.00001 0.00002 1.91082 A24 1.86271 0.00000 0.00000 0.00003 0.00003 1.86274 A25 1.88353 -0.00000 -0.00004 -0.00003 -0.00007 1.88345 A26 1.87941 -0.00000 -0.00001 0.00001 0.00000 1.87941 A27 1.87645 0.00000 -0.00001 0.00001 0.00000 1.87645 A28 1.88359 -0.00000 0.00005 -0.00003 0.00002 1.88361 A29 1.97225 -0.00000 -0.00000 -0.00001 -0.00001 1.97224 A30 1.96493 0.00000 0.00002 0.00004 0.00006 1.96499 A31 2.11310 0.00001 0.00001 0.00008 0.00008 2.11318 A32 2.10595 -0.00000 0.00002 -0.00001 0.00001 2.10596 A33 2.06181 -0.00001 -0.00002 -0.00007 -0.00009 2.06172 D1 0.00222 0.00000 -0.00000 0.00001 0.00001 0.00223 D2 3.13855 0.00000 -0.00000 0.00000 0.00000 3.13855 D3 -3.13452 0.00000 0.00000 0.00001 0.00001 -3.13451 D4 0.00181 -0.00000 0.00000 0.00000 0.00000 0.00181 D5 0.00075 -0.00000 -0.00000 -0.00000 -0.00000 0.00074 D6 -3.13640 -0.00000 0.00000 0.00000 0.00001 -3.13639 D7 3.13750 0.00000 -0.00000 -0.00000 -0.00000 3.13750 D8 0.00035 0.00000 0.00000 0.00001 0.00001 0.00036 D9 -0.00232 -0.00000 0.00000 -0.00001 -0.00000 -0.00232 D10 3.13437 -0.00000 0.00001 -0.00001 -0.00000 3.13437 D11 -3.13864 -0.00000 0.00000 -0.00000 0.00000 -3.13864 D12 -0.00196 0.00000 0.00001 -0.00000 0.00000 -0.00195 D13 -0.00055 0.00000 -0.00001 -0.00000 -0.00001 -0.00056 D14 3.13643 0.00000 0.00001 -0.00000 0.00000 3.13643 D15 -3.13725 -0.00000 -0.00001 0.00000 -0.00001 -3.13726 D16 -0.00028 -0.00000 0.00000 -0.00000 0.00000 -0.00027 D17 0.00345 0.00000 0.00000 0.00001 0.00001 0.00346 D18 -3.11775 -0.00000 0.00001 0.00000 0.00001 -3.11774 D19 -3.13353 0.00000 -0.00001 0.00001 0.00000 -3.13353 D20 0.02846 -0.00000 -0.00000 0.00000 0.00000 0.02846 D21 -0.00355 -0.00000 -0.00000 -0.00000 -0.00000 -0.00355 D22 3.13360 -0.00000 -0.00000 -0.00001 -0.00002 3.13359 D23 3.11764 0.00000 -0.00001 0.00000 -0.00001 3.11764 D24 -0.02839 -0.00000 -0.00001 -0.00001 -0.00002 -0.02841 D25 1.55726 0.00000 0.00087 -0.00004 0.00083 1.55809 D26 -2.59988 -0.00000 0.00086 -0.00009 0.00076 -2.59912 D27 -0.56827 0.00000 0.00086 -0.00003 0.00083 -0.56744 D28 -1.56343 0.00000 0.00087 -0.00005 0.00083 -1.56260 D29 0.56262 -0.00000 0.00087 -0.00010 0.00077 0.56338 D30 2.59423 0.00000 0.00087 -0.00003 0.00083 2.59506 D31 1.00881 -0.00000 0.00013 0.00005 0.00017 1.00899 D32 -1.02039 0.00000 0.00010 0.00009 0.00019 -1.02020 D33 3.14135 -0.00000 0.00009 0.00003 0.00012 3.14147 D34 -1.11372 -0.00000 0.00012 0.00005 0.00018 -1.11355 D35 3.14025 0.00000 0.00009 0.00010 0.00019 3.14045 D36 1.01882 -0.00000 0.00008 0.00004 0.00012 1.01894 D37 3.13240 -0.00000 0.00010 0.00005 0.00015 3.13255 D38 1.10319 0.00000 0.00008 0.00010 0.00017 1.10336 D39 -1.01825 -0.00000 0.00007 0.00003 0.00010 -1.01815 D40 -1.57928 0.00000 0.00026 0.00019 0.00045 -1.57883 D41 1.48774 0.00000 0.00023 0.00021 0.00044 1.48818 D42 0.49722 0.00000 0.00020 0.00016 0.00035 0.49757 D43 -2.71894 0.00000 0.00017 0.00018 0.00034 -2.71860 D44 2.63680 -0.00000 0.00027 0.00014 0.00041 2.63722 D45 -0.57936 0.00000 0.00024 0.00016 0.00040 -0.57896 Item Value Threshold Converged? Maximum Force 0.000018 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.001985 0.001800 NO RMS Displacement 0.000544 0.001200 YES Predicted change in Energy=-6.340743D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.012298 0.016443 -0.000372 2 6 0 0.022602 0.042634 1.390476 3 6 0 1.238155 0.022615 2.066791 4 6 0 2.432504 -0.026030 1.355594 5 6 0 2.435884 -0.056190 -0.040300 6 6 0 1.209413 -0.032077 -0.706999 7 1 0 1.191120 -0.047293 -1.791859 8 6 0 3.734269 -0.139979 -0.809644 9 6 0 4.182002 -1.618034 -1.066878 10 1 0 3.379459 -2.122556 -1.611931 11 1 0 4.287642 -2.107330 -0.094080 12 1 0 3.620257 0.379449 -1.765337 13 1 0 3.375664 -0.036438 1.892103 14 1 0 1.257321 0.049494 3.150138 15 1 0 -0.908719 0.083277 1.942640 16 1 0 -0.929147 0.038351 -0.536960 17 1 0 4.516571 0.387031 -0.256348 18 5 0 5.522661 -1.570611 -1.862224 19 1 0 5.531096 -1.565016 -3.056469 20 1 0 6.566191 -1.462402 -1.291210 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391132 0.000000 3 C 2.403315 1.391177 0.000000 4 C 2.774499 2.411132 1.390912 0.000000 5 C 2.425003 2.807279 2.424994 1.396224 0.000000 6 C 1.390957 2.411121 2.774478 2.397973 1.396173 7 H 2.145487 3.391280 3.859570 3.383482 2.148831 8 C 3.812146 4.318605 3.811941 2.528998 1.511527 9 C 4.603844 5.108523 4.601939 3.385792 2.557762 10 H 4.302350 4.997098 4.766543 3.754777 2.762287 11 H 4.774700 5.001682 4.301790 3.142436 2.763888 12 H 4.032895 4.797471 4.526251 3.363835 2.137352 13 H 3.859597 3.391299 2.145448 1.085127 2.148897 14 H 3.387755 2.149649 1.083850 2.146426 3.402804 15 H 2.151286 1.083464 2.151317 3.394163 3.890741 16 H 1.083848 2.149617 3.387768 3.858316 3.402799 17 H 4.526736 4.798583 4.034574 2.666893 2.138313 18 B 6.029040 6.590392 6.027646 4.721139 3.891153 19 H 6.503682 7.259708 6.870059 5.606787 4.577573 20 H 6.841547 7.230154 6.470658 5.114304 4.538904 6 7 8 9 10 6 C 0.000000 7 H 1.085122 0.000000 8 C 2.529244 2.727809 0.000000 9 C 3.388370 3.455169 1.565656 0.000000 10 H 3.146125 3.021244 2.167987 1.093481 0.000000 11 H 3.762690 4.088356 2.165346 1.094032 1.768869 12 H 2.664883 2.466478 1.093688 2.189370 2.518242 13 H 3.383488 4.282981 2.727408 3.450680 4.078009 14 H 3.858297 4.943388 4.674510 5.396075 5.647882 15 H 3.394168 4.286357 5.402059 6.153624 5.990755 16 H 2.146466 2.465287 4.674784 5.398913 4.938539 17 H 3.363931 3.688503 1.093560 2.188419 3.070611 18 B 4.722894 4.592133 2.520512 1.559548 2.227241 19 H 5.152364 4.768449 3.210536 2.404442 2.650864 20 H 5.575141 5.580732 3.162356 2.399772 3.270157 11 12 13 14 15 11 H 0.000000 12 H 3.069621 0.000000 13 H 3.010851 3.689127 0.000000 14 H 4.935554 5.463903 2.465241 0.000000 15 H 5.995762 5.860754 4.286353 2.480106 0.000000 16 H 5.658178 4.724652 4.943414 4.286661 2.480091 17 H 2.510095 1.755131 2.469178 4.726605 5.861876 18 B 2.222536 2.726034 4.588927 6.778026 7.653429 19 H 3.258225 3.016500 5.609885 7.706735 8.317402 20 H 2.653458 3.506528 4.727189 7.084878 8.289825 16 17 18 19 20 16 H 0.000000 17 H 5.464080 0.000000 18 B 6.780185 2.724594 0.000000 19 H 7.117124 3.560958 1.194288 0.000000 20 H 7.681227 2.948268 1.194454 2.048924 0.000000 Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.055781 1.201515 -0.110653 2 6 0 -2.738706 -0.000324 -0.267005 3 6 0 -2.054238 -1.201798 -0.114234 4 6 0 -0.696953 -1.198733 0.189747 5 6 0 0.000856 0.000487 0.345870 6 6 0 -0.698473 1.199237 0.193439 7 1 0 -0.175651 2.141878 0.318230 8 6 0 1.482303 0.000675 0.645921 9 6 0 2.355149 -0.000152 -0.653855 10 1 0 2.082510 0.880015 -1.242644 11 1 0 2.087668 -0.888821 -1.233189 12 1 0 1.726780 0.878773 1.250346 13 1 0 -0.172947 -2.141097 0.311688 14 1 0 -2.578533 -2.143631 -0.227352 15 1 0 -3.796579 -0.000653 -0.501098 16 1 0 -2.581223 2.143025 -0.221088 17 1 0 1.728347 -0.876357 1.251023 18 5 0 3.851475 0.000303 -0.214312 19 1 0 4.445169 1.023329 -0.049169 20 1 0 4.412135 -1.023412 0.039437 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4408371 0.8985689 0.7965943 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 327 symmetry adapted cartesian basis functions of A symmetry. There are 309 symmetry adapted basis functions of A symmetry. 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 389.7478129706 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 309 RedAO= T EigKep= 2.20D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395868/Gau-45776.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000180 -0.000001 0.000029 Ang= -0.02 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -336.402666243 A.U. after 6 cycles NFock= 6 Conv=0.10D-07 -V/T= 2.0047 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000346 0.000002084 -0.000000078 2 6 -0.000000382 -0.000001013 -0.000000069 3 6 0.000000439 0.000001742 -0.000000223 4 6 0.000000452 -0.000000362 0.000000862 5 6 0.000004806 -0.000004021 -0.000003468 6 6 -0.000000896 0.000000126 -0.000000188 7 1 0.000000013 0.000000165 0.000000284 8 6 -0.000010023 0.000014057 0.000004721 9 6 0.000016855 0.000002409 0.000001750 10 1 -0.000005827 -0.000006476 -0.000000543 11 1 -0.000005117 -0.000000113 -0.000001144 12 1 0.000001770 -0.000005890 -0.000000871 13 1 -0.000000100 0.000000330 -0.000000124 14 1 0.000000148 0.000000585 0.000000059 15 1 0.000000243 0.000000533 -0.000000020 16 1 -0.000000025 0.000000593 -0.000000196 17 1 0.000001678 -0.000003295 -0.000000169 18 5 -0.000013434 0.000000418 -0.000002313 19 1 0.000004014 0.000000720 0.000002191 20 1 0.000005039 -0.000002592 -0.000000460 ------------------------------------------------------------------- Cartesian Forces: Max 0.000016855 RMS 0.000004228 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000007303 RMS 0.000001692 Search for a local minimum. Step number 12 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 DE= -7.93D-09 DEPred=-6.34D-09 R= 1.25D+00 Trust test= 1.25D+00 RLast= 2.28D-03 DXMaxT set to 4.24D-01 ITU= 0 0 0 0 0 0 1 1 1 -1 1 0 Eigenvalues --- 0.00077 0.00226 0.00564 0.01583 0.02142 Eigenvalues --- 0.02166 0.02176 0.02192 0.02206 0.02207 Eigenvalues --- 0.02208 0.02388 0.02893 0.04031 0.04092 Eigenvalues --- 0.04491 0.05335 0.07027 0.09585 0.10825 Eigenvalues --- 0.12533 0.12902 0.14598 0.15993 0.16000 Eigenvalues --- 0.16000 0.16000 0.16006 0.16234 0.21609 Eigenvalues --- 0.22001 0.22007 0.23500 0.24912 0.24975 Eigenvalues --- 0.25145 0.27241 0.27974 0.31849 0.33922 Eigenvalues --- 0.34306 0.34387 0.35347 0.35361 0.35524 Eigenvalues --- 0.35526 0.35569 0.35878 0.42418 0.42519 Eigenvalues --- 0.46144 0.46718 0.46930 0.47170 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 9 8 7 6 5 4 RFO step: Lambda=-1.56062783D-09. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 9 DidBck=F Rises=F RFO-DIIS coefs: 1.32899 -0.32899 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00016724 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62886 0.00000 0.00000 -0.00000 0.00000 2.62886 R2 2.62853 -0.00000 -0.00000 0.00000 -0.00000 2.62853 R3 2.04818 0.00000 -0.00000 0.00000 0.00000 2.04818 R4 2.62894 0.00000 -0.00000 0.00000 -0.00000 2.62894 R5 2.04745 -0.00000 -0.00000 -0.00000 -0.00000 2.04745 R6 2.62844 -0.00000 0.00000 -0.00000 0.00000 2.62845 R7 2.04818 0.00000 -0.00000 0.00000 0.00000 2.04818 R8 2.63848 0.00000 -0.00000 0.00000 -0.00000 2.63848 R9 2.05059 -0.00000 -0.00000 -0.00000 -0.00000 2.05059 R10 2.63838 0.00000 0.00000 0.00000 0.00000 2.63839 R11 2.85637 -0.00001 -0.00000 -0.00001 -0.00001 2.85636 R12 2.05058 -0.00000 0.00000 -0.00000 -0.00000 2.05058 R13 2.95866 0.00000 0.00003 0.00002 0.00005 2.95871 R14 2.06677 -0.00000 -0.00000 -0.00001 -0.00001 2.06676 R15 2.06653 -0.00000 -0.00000 -0.00000 -0.00000 2.06652 R16 2.06638 0.00001 0.00000 0.00002 0.00002 2.06640 R17 2.06742 -0.00000 -0.00001 -0.00000 -0.00001 2.06741 R18 2.94712 -0.00000 -0.00002 -0.00001 -0.00004 2.94708 R19 2.25688 -0.00000 0.00000 -0.00000 -0.00000 2.25688 R20 2.25719 0.00000 0.00000 0.00001 0.00001 2.25721 A1 2.09693 0.00000 0.00000 0.00000 0.00000 2.09693 A2 2.09558 0.00000 -0.00000 0.00000 -0.00000 2.09558 A3 2.09066 -0.00000 0.00000 -0.00000 0.00000 2.09066 A4 2.08547 0.00000 0.00000 -0.00000 0.00000 2.08547 A5 2.09886 0.00000 -0.00000 0.00000 0.00000 2.09886 A6 2.09885 -0.00000 0.00000 -0.00000 -0.00000 2.09885 A7 2.09695 0.00000 -0.00000 0.00000 0.00000 2.09695 A8 2.09557 -0.00000 0.00000 -0.00000 0.00000 2.09557 A9 2.09066 -0.00000 -0.00000 -0.00000 -0.00000 2.09066 A10 2.11067 -0.00000 -0.00000 0.00000 -0.00000 2.11067 A11 2.08733 0.00000 0.00000 -0.00000 -0.00000 2.08733 A12 2.08517 0.00000 0.00000 0.00000 0.00000 2.08517 A13 2.06565 -0.00000 0.00000 -0.00000 0.00000 2.06565 A14 2.10847 -0.00000 0.00000 -0.00000 0.00000 2.10847 A15 2.10888 0.00000 -0.00001 0.00000 -0.00000 2.10887 A16 2.11069 0.00000 -0.00000 0.00000 -0.00000 2.11069 A17 2.08733 -0.00000 -0.00000 -0.00000 -0.00000 2.08733 A18 2.08515 -0.00000 0.00000 -0.00000 0.00000 2.08515 A19 1.96233 -0.00000 -0.00002 -0.00001 -0.00002 1.96230 A20 1.90593 0.00000 0.00002 0.00002 0.00004 1.90596 A21 1.90737 0.00000 0.00000 0.00001 0.00001 1.90739 A22 1.91198 -0.00000 -0.00002 -0.00003 -0.00005 1.91193 A23 1.91082 -0.00000 0.00001 -0.00002 -0.00001 1.91081 A24 1.86274 0.00000 0.00001 0.00002 0.00003 1.86277 A25 1.88345 0.00000 -0.00002 -0.00001 -0.00003 1.88342 A26 1.87941 -0.00000 0.00000 0.00001 0.00001 1.87942 A27 1.87645 -0.00000 0.00000 0.00001 0.00001 1.87646 A28 1.88361 -0.00000 0.00001 -0.00003 -0.00003 1.88358 A29 1.97224 0.00000 -0.00000 -0.00001 -0.00001 1.97223 A30 1.96499 0.00000 0.00002 0.00003 0.00005 1.96504 A31 2.11318 0.00000 0.00003 0.00002 0.00005 2.11323 A32 2.10596 0.00000 0.00000 0.00001 0.00001 2.10597 A33 2.06172 -0.00001 -0.00003 -0.00003 -0.00006 2.06166 D1 0.00223 0.00000 0.00000 0.00002 0.00002 0.00225 D2 3.13855 0.00000 0.00000 0.00001 0.00001 3.13856 D3 -3.13451 0.00000 0.00000 0.00001 0.00001 -3.13450 D4 0.00181 -0.00000 0.00000 0.00000 0.00000 0.00181 D5 0.00074 -0.00000 -0.00000 -0.00001 -0.00001 0.00074 D6 -3.13639 -0.00000 0.00000 -0.00000 -0.00000 -3.13639 D7 3.13750 -0.00000 -0.00000 0.00000 -0.00000 3.13750 D8 0.00036 0.00000 0.00000 0.00000 0.00001 0.00037 D9 -0.00232 -0.00000 -0.00000 -0.00001 -0.00001 -0.00234 D10 3.13437 -0.00000 -0.00000 -0.00001 -0.00001 3.13436 D11 -3.13864 -0.00000 0.00000 -0.00000 -0.00000 -3.13865 D12 -0.00195 0.00000 0.00000 -0.00000 0.00000 -0.00195 D13 -0.00056 0.00000 -0.00000 0.00000 -0.00000 -0.00056 D14 3.13643 0.00000 0.00000 -0.00000 -0.00000 3.13643 D15 -3.13726 -0.00000 -0.00000 -0.00000 -0.00001 -3.13726 D16 -0.00027 -0.00000 0.00000 -0.00001 -0.00000 -0.00028 D17 0.00346 0.00000 0.00000 0.00001 0.00001 0.00347 D18 -3.11774 -0.00000 0.00000 -0.00000 -0.00000 -3.11774 D19 -3.13353 0.00000 0.00000 0.00001 0.00001 -3.13352 D20 0.02846 -0.00000 0.00000 -0.00000 -0.00000 0.02846 D21 -0.00355 -0.00000 -0.00000 -0.00001 -0.00001 -0.00356 D22 3.13359 -0.00000 -0.00001 -0.00001 -0.00001 3.13357 D23 3.11764 0.00000 -0.00000 0.00001 0.00000 3.11764 D24 -0.02841 0.00000 -0.00001 0.00000 -0.00000 -0.02841 D25 1.55809 0.00000 0.00027 -0.00009 0.00018 1.55827 D26 -2.59912 -0.00000 0.00025 -0.00012 0.00014 -2.59898 D27 -0.56744 0.00000 0.00027 -0.00008 0.00020 -0.56724 D28 -1.56260 -0.00000 0.00027 -0.00010 0.00017 -1.56243 D29 0.56338 -0.00000 0.00025 -0.00013 0.00012 0.56351 D30 2.59506 0.00000 0.00027 -0.00009 0.00019 2.59525 D31 1.00899 -0.00000 0.00006 0.00001 0.00006 1.00905 D32 -1.02020 0.00000 0.00006 0.00004 0.00011 -1.02010 D33 3.14147 -0.00000 0.00004 -0.00000 0.00004 3.14151 D34 -1.11355 -0.00000 0.00006 0.00000 0.00006 -1.11349 D35 3.14045 0.00000 0.00006 0.00004 0.00010 3.14055 D36 1.01894 -0.00000 0.00004 -0.00000 0.00004 1.01897 D37 3.13255 -0.00000 0.00005 0.00001 0.00006 3.13261 D38 1.10336 0.00000 0.00006 0.00005 0.00010 1.10346 D39 -1.01815 -0.00000 0.00003 0.00000 0.00003 -1.01812 D40 -1.57883 0.00000 0.00015 0.00019 0.00034 -1.57849 D41 1.48818 0.00000 0.00015 0.00021 0.00035 1.48854 D42 0.49757 0.00000 0.00012 0.00018 0.00030 0.49787 D43 -2.71860 0.00000 0.00011 0.00020 0.00032 -2.71828 D44 2.63722 0.00000 0.00014 0.00015 0.00029 2.63751 D45 -0.57896 0.00000 0.00013 0.00017 0.00031 -0.57865 Item Value Threshold Converged? Maximum Force 0.000007 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000932 0.001800 YES RMS Displacement 0.000167 0.001200 YES Predicted change in Energy=-2.154324D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3911 -DE/DX = 0.0 ! ! R2 R(1,6) 1.391 -DE/DX = 0.0 ! ! R3 R(1,16) 1.0838 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3912 -DE/DX = 0.0 ! ! R5 R(2,15) 1.0835 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3909 -DE/DX = 0.0 ! ! R7 R(3,14) 1.0838 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3962 -DE/DX = 0.0 ! ! R9 R(4,13) 1.0851 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3962 -DE/DX = 0.0 ! ! R11 R(5,8) 1.5115 -DE/DX = 0.0 ! ! R12 R(6,7) 1.0851 -DE/DX = 0.0 ! ! R13 R(8,9) 1.5657 -DE/DX = 0.0 ! ! R14 R(8,12) 1.0937 -DE/DX = 0.0 ! ! R15 R(8,17) 1.0936 -DE/DX = 0.0 ! ! R16 R(9,10) 1.0935 -DE/DX = 0.0 ! ! R17 R(9,11) 1.094 -DE/DX = 0.0 ! ! R18 R(9,18) 1.5595 -DE/DX = 0.0 ! ! R19 R(18,19) 1.1943 -DE/DX = 0.0 ! ! R20 R(18,20) 1.1945 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.1452 -DE/DX = 0.0 ! ! A2 A(2,1,16) 120.0681 -DE/DX = 0.0 ! ! A3 A(6,1,16) 119.7861 -DE/DX = 0.0 ! ! A4 A(1,2,3) 119.4884 -DE/DX = 0.0 ! ! A5 A(1,2,15) 120.2559 -DE/DX = 0.0 ! ! A6 A(3,2,15) 120.255 -DE/DX = 0.0 ! ! A7 A(2,3,4) 120.1462 -DE/DX = 0.0 ! ! A8 A(2,3,14) 120.0672 -DE/DX = 0.0 ! ! A9 A(4,3,14) 119.786 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.9327 -DE/DX = 0.0 ! ! A11 A(3,4,13) 119.5952 -DE/DX = 0.0 ! ! A12 A(5,4,13) 119.4716 -DE/DX = 0.0 ! ! A13 A(4,5,6) 118.3533 -DE/DX = 0.0 ! ! A14 A(4,5,8) 120.8066 -DE/DX = 0.0 ! ! A15 A(6,5,8) 120.8297 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.9338 -DE/DX = 0.0 ! ! A17 A(1,6,7) 119.5955 -DE/DX = 0.0 ! ! A18 A(5,6,7) 119.4702 -DE/DX = 0.0 ! ! A19 A(5,8,9) 112.433 -DE/DX = 0.0 ! ! A20 A(5,8,12) 109.2015 -DE/DX = 0.0 ! ! A21 A(5,8,17) 109.2844 -DE/DX = 0.0 ! ! A22 A(9,8,12) 109.5483 -DE/DX = 0.0 ! ! A23 A(9,8,17) 109.4819 -DE/DX = 0.0 ! ! A24 A(12,8,17) 106.7271 -DE/DX = 0.0 ! ! A25 A(8,9,10) 107.9139 -DE/DX = 0.0 ! ! A26 A(8,9,11) 107.6824 -DE/DX = 0.0 ! ! A27 A(8,9,18) 107.5127 -DE/DX = 0.0 ! ! A28 A(10,9,11) 107.9229 -DE/DX = 0.0 ! ! A29 A(10,9,18) 113.001 -DE/DX = 0.0 ! ! A30 A(11,9,18) 112.5856 -DE/DX = 0.0 ! ! A31 A(9,18,19) 121.0764 -DE/DX = 0.0 ! ! A32 A(9,18,20) 120.6625 -DE/DX = 0.0 ! ! A33 A(19,18,20) 118.1279 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.1276 -DE/DX = 0.0 ! ! D2 D(6,1,2,15) 179.8256 -DE/DX = 0.0 ! ! D3 D(16,1,2,3) -179.5942 -DE/DX = 0.0 ! ! D4 D(16,1,2,15) 0.1038 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.0426 -DE/DX = 0.0 ! ! D6 D(2,1,6,7) -179.7019 -DE/DX = 0.0 ! ! D7 D(16,1,6,5) 179.7653 -DE/DX = 0.0 ! ! D8 D(16,1,6,7) 0.0208 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -0.133 -DE/DX = 0.0 ! ! D10 D(1,2,3,14) 179.586 -DE/DX = 0.0 ! ! D11 D(15,2,3,4) -179.831 -DE/DX = 0.0 ! ! D12 D(15,2,3,14) -0.112 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -0.0318 -DE/DX = 0.0 ! ! D14 D(2,3,4,13) 179.704 -DE/DX = 0.0 ! ! D15 D(14,3,4,5) -179.7516 -DE/DX = 0.0 ! ! D16 D(14,3,4,13) -0.0157 -DE/DX = 0.0 ! ! D17 D(3,4,5,6) 0.1981 -DE/DX = 0.0 ! ! D18 D(3,4,5,8) -178.6331 -DE/DX = 0.0 ! ! D19 D(13,4,5,6) -179.5381 -DE/DX = 0.0 ! ! D20 D(13,4,5,8) 1.6308 -DE/DX = 0.0 ! ! D21 D(4,5,6,1) -0.2035 -DE/DX = 0.0 ! ! D22 D(4,5,6,7) 179.5413 -DE/DX = 0.0 ! ! D23 D(8,5,6,1) 178.6274 -DE/DX = 0.0 ! ! D24 D(8,5,6,7) -1.6278 -DE/DX = 0.0 ! ! D25 D(4,5,8,9) 89.2717 -DE/DX = 0.0 ! ! D26 D(4,5,8,12) -148.9185 -DE/DX = 0.0 ! ! D27 D(4,5,8,17) -32.5118 -DE/DX = 0.0 ! ! D28 D(6,5,8,9) -89.5303 -DE/DX = 0.0 ! ! D29 D(6,5,8,12) 32.2794 -DE/DX = 0.0 ! ! D30 D(6,5,8,17) 148.6861 -DE/DX = 0.0 ! ! D31 D(5,8,9,10) 57.8107 -DE/DX = 0.0 ! ! D32 D(5,8,9,11) -58.4533 -DE/DX = 0.0 ! ! D33 D(5,8,9,18) 179.9931 -DE/DX = 0.0 ! ! D34 D(12,8,9,10) -63.8016 -DE/DX = 0.0 ! ! D35 D(12,8,9,11) 179.9343 -DE/DX = 0.0 ! ! D36 D(12,8,9,18) 58.3808 -DE/DX = 0.0 ! ! D37 D(17,8,9,10) 179.4819 -DE/DX = 0.0 ! ! D38 D(17,8,9,11) 63.2178 -DE/DX = 0.0 ! ! D39 D(17,8,9,18) -58.3357 -DE/DX = 0.0 ! ! D40 D(8,9,18,19) -90.4603 -DE/DX = 0.0 ! ! D41 D(8,9,18,20) 85.2666 -DE/DX = 0.0 ! ! D42 D(10,9,18,19) 28.5089 -DE/DX = 0.0 ! ! D43 D(10,9,18,20) -155.7642 -DE/DX = 0.0 ! ! D44 D(11,9,18,19) 151.1014 -DE/DX = 0.0 ! ! D45 D(11,9,18,20) -33.1717 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.012298 0.016443 -0.000372 2 6 0 0.022602 0.042634 1.390476 3 6 0 1.238155 0.022615 2.066791 4 6 0 2.432504 -0.026030 1.355594 5 6 0 2.435884 -0.056190 -0.040300 6 6 0 1.209413 -0.032077 -0.706999 7 1 0 1.191120 -0.047293 -1.791859 8 6 0 3.734269 -0.139979 -0.809644 9 6 0 4.182002 -1.618034 -1.066878 10 1 0 3.379459 -2.122556 -1.611931 11 1 0 4.287642 -2.107330 -0.094080 12 1 0 3.620257 0.379449 -1.765337 13 1 0 3.375664 -0.036438 1.892103 14 1 0 1.257321 0.049494 3.150138 15 1 0 -0.908719 0.083277 1.942640 16 1 0 -0.929147 0.038351 -0.536960 17 1 0 4.516571 0.387031 -0.256348 18 5 0 5.522661 -1.570611 -1.862224 19 1 0 5.531096 -1.565016 -3.056469 20 1 0 6.566191 -1.462402 -1.291210 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391132 0.000000 3 C 2.403315 1.391177 0.000000 4 C 2.774499 2.411132 1.390912 0.000000 5 C 2.425003 2.807279 2.424994 1.396224 0.000000 6 C 1.390957 2.411121 2.774478 2.397973 1.396173 7 H 2.145487 3.391280 3.859570 3.383482 2.148831 8 C 3.812146 4.318605 3.811941 2.528998 1.511527 9 C 4.603844 5.108523 4.601939 3.385792 2.557762 10 H 4.302350 4.997098 4.766543 3.754777 2.762287 11 H 4.774700 5.001682 4.301790 3.142436 2.763888 12 H 4.032895 4.797471 4.526251 3.363835 2.137352 13 H 3.859597 3.391299 2.145448 1.085127 2.148897 14 H 3.387755 2.149649 1.083850 2.146426 3.402804 15 H 2.151286 1.083464 2.151317 3.394163 3.890741 16 H 1.083848 2.149617 3.387768 3.858316 3.402799 17 H 4.526736 4.798583 4.034574 2.666893 2.138313 18 B 6.029040 6.590392 6.027646 4.721139 3.891153 19 H 6.503682 7.259708 6.870059 5.606787 4.577573 20 H 6.841547 7.230154 6.470658 5.114304 4.538904 6 7 8 9 10 6 C 0.000000 7 H 1.085122 0.000000 8 C 2.529244 2.727809 0.000000 9 C 3.388370 3.455169 1.565656 0.000000 10 H 3.146125 3.021244 2.167987 1.093481 0.000000 11 H 3.762690 4.088356 2.165346 1.094032 1.768869 12 H 2.664883 2.466478 1.093688 2.189370 2.518242 13 H 3.383488 4.282981 2.727408 3.450680 4.078009 14 H 3.858297 4.943388 4.674510 5.396075 5.647882 15 H 3.394168 4.286357 5.402059 6.153624 5.990755 16 H 2.146466 2.465287 4.674784 5.398913 4.938539 17 H 3.363931 3.688503 1.093560 2.188419 3.070611 18 B 4.722894 4.592133 2.520512 1.559548 2.227241 19 H 5.152364 4.768449 3.210536 2.404442 2.650864 20 H 5.575141 5.580732 3.162356 2.399772 3.270157 11 12 13 14 15 11 H 0.000000 12 H 3.069621 0.000000 13 H 3.010851 3.689127 0.000000 14 H 4.935554 5.463903 2.465241 0.000000 15 H 5.995762 5.860754 4.286353 2.480106 0.000000 16 H 5.658178 4.724652 4.943414 4.286661 2.480091 17 H 2.510095 1.755131 2.469178 4.726605 5.861876 18 B 2.222536 2.726034 4.588927 6.778026 7.653429 19 H 3.258225 3.016500 5.609885 7.706735 8.317402 20 H 2.653458 3.506528 4.727189 7.084878 8.289825 16 17 18 19 20 16 H 0.000000 17 H 5.464080 0.000000 18 B 6.780185 2.724594 0.000000 19 H 7.117124 3.560958 1.194288 0.000000 20 H 7.681227 2.948268 1.194454 2.048924 0.000000 Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.055781 1.201515 -0.110653 2 6 0 -2.738706 -0.000324 -0.267005 3 6 0 -2.054238 -1.201798 -0.114234 4 6 0 -0.696953 -1.198733 0.189747 5 6 0 0.000856 0.000487 0.345870 6 6 0 -0.698473 1.199237 0.193439 7 1 0 -0.175651 2.141878 0.318230 8 6 0 1.482303 0.000675 0.645921 9 6 0 2.355149 -0.000152 -0.653855 10 1 0 2.082510 0.880015 -1.242644 11 1 0 2.087668 -0.888821 -1.233189 12 1 0 1.726780 0.878773 1.250346 13 1 0 -0.172947 -2.141097 0.311688 14 1 0 -2.578533 -2.143631 -0.227352 15 1 0 -3.796579 -0.000653 -0.501098 16 1 0 -2.581223 2.143025 -0.221088 17 1 0 1.728347 -0.876357 1.251023 18 5 0 3.851475 0.000303 -0.214312 19 1 0 4.445169 1.023329 -0.049169 20 1 0 4.412135 -1.023412 0.039437 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4408371 0.8985689 0.7965943 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18751 -10.18499 -10.17617 -10.17611 -10.17433 Alpha occ. eigenvalues -- -10.17432 -10.17404 -10.15431 -6.74804 -0.86542 Alpha occ. eigenvalues -- -0.79471 -0.75123 -0.72965 -0.64110 -0.61209 Alpha occ. eigenvalues -- -0.58433 -0.51961 -0.49378 -0.47818 -0.45905 Alpha occ. eigenvalues -- -0.43668 -0.42499 -0.42042 -0.39716 -0.37112 Alpha occ. eigenvalues -- -0.36387 -0.35772 -0.34514 -0.32342 -0.32049 Alpha occ. eigenvalues -- -0.25940 -0.25015 Alpha virt. eigenvalues -- -0.06206 -0.01743 -0.01575 -0.00070 0.01439 Alpha virt. eigenvalues -- 0.01649 0.02605 0.03158 0.03497 0.04656 Alpha virt. eigenvalues -- 0.04978 0.05946 0.06373 0.06876 0.07377 Alpha virt. eigenvalues -- 0.08139 0.08993 0.09082 0.10632 0.10885 Alpha virt. eigenvalues -- 0.11690 0.12282 0.13363 0.13674 0.13855 Alpha virt. eigenvalues -- 0.14605 0.15329 0.15927 0.16223 0.16411 Alpha virt. eigenvalues -- 0.17808 0.18044 0.18400 0.19233 0.19276 Alpha virt. eigenvalues -- 0.19938 0.20492 0.20657 0.20749 0.22087 Alpha virt. eigenvalues -- 0.22606 0.23043 0.23549 0.23872 0.24175 Alpha virt. eigenvalues -- 0.24534 0.25715 0.26133 0.26635 0.27636 Alpha virt. eigenvalues -- 0.28078 0.28449 0.30023 0.32286 0.33212 Alpha virt. eigenvalues -- 0.33655 0.34098 0.35442 0.37360 0.38675 Alpha virt. eigenvalues -- 0.40918 0.42891 0.43099 0.46339 0.46983 Alpha virt. eigenvalues -- 0.48980 0.49924 0.50387 0.50505 0.51525 Alpha virt. eigenvalues -- 0.51956 0.52253 0.52954 0.53170 0.53485 Alpha virt. eigenvalues -- 0.55373 0.56018 0.56371 0.57528 0.59348 Alpha virt. eigenvalues -- 0.60960 0.61686 0.63366 0.63684 0.64221 Alpha virt. eigenvalues -- 0.64532 0.64920 0.65399 0.67101 0.67210 Alpha virt. eigenvalues -- 0.69053 0.69331 0.69549 0.70871 0.70994 Alpha virt. eigenvalues -- 0.73584 0.75142 0.76273 0.76912 0.77159 Alpha virt. eigenvalues -- 0.78378 0.79513 0.79730 0.80944 0.81594 Alpha virt. eigenvalues -- 0.82661 0.83016 0.83879 0.84236 0.85528 Alpha virt. eigenvalues -- 0.87356 0.88057 0.89718 0.90075 0.94222 Alpha virt. eigenvalues -- 0.94293 1.00863 1.03905 1.04536 1.07105 Alpha virt. eigenvalues -- 1.10840 1.12542 1.13518 1.14256 1.17977 Alpha virt. eigenvalues -- 1.19694 1.20597 1.23936 1.26008 1.27917 Alpha virt. eigenvalues -- 1.30123 1.32505 1.32578 1.33542 1.33866 Alpha virt. eigenvalues -- 1.36167 1.37001 1.37158 1.39907 1.41050 Alpha virt. eigenvalues -- 1.45937 1.48050 1.50801 1.51570 1.54583 Alpha virt. eigenvalues -- 1.57171 1.59331 1.60280 1.61645 1.61856 Alpha virt. eigenvalues -- 1.64036 1.68063 1.68213 1.73406 1.74672 Alpha virt. eigenvalues -- 1.77441 1.78364 1.80339 1.83509 1.88233 Alpha virt. eigenvalues -- 1.89774 1.91974 1.92985 1.95771 1.97954 Alpha virt. eigenvalues -- 1.99912 2.03588 2.09503 2.10190 2.12337 Alpha virt. eigenvalues -- 2.16074 2.16552 2.19025 2.21566 2.26057 Alpha virt. eigenvalues -- 2.26300 2.27981 2.33592 2.33887 2.35788 Alpha virt. eigenvalues -- 2.36749 2.40277 2.41576 2.46896 2.55937 Alpha virt. eigenvalues -- 2.56718 2.59905 2.65597 2.66597 2.66871 Alpha virt. eigenvalues -- 2.68498 2.73289 2.74142 2.74350 2.74777 Alpha virt. eigenvalues -- 2.76423 2.78040 2.78897 2.81673 2.84220 Alpha virt. eigenvalues -- 2.84421 2.87566 2.89131 2.93336 2.96118 Alpha virt. eigenvalues -- 2.97823 3.00958 3.05620 3.06536 3.07956 Alpha virt. eigenvalues -- 3.11047 3.13856 3.15863 3.16761 3.23199 Alpha virt. eigenvalues -- 3.23660 3.26657 3.27260 3.29775 3.30316 Alpha virt. eigenvalues -- 3.30943 3.31052 3.32037 3.38958 3.39666 Alpha virt. eigenvalues -- 3.40516 3.42441 3.46777 3.49288 3.53950 Alpha virt. eigenvalues -- 3.54909 3.55382 3.55548 3.56685 3.57859 Alpha virt. eigenvalues -- 3.58214 3.60255 3.63457 3.63564 3.66684 Alpha virt. eigenvalues -- 3.66999 3.71732 3.73324 3.73460 3.75781 Alpha virt. eigenvalues -- 3.76078 3.79405 3.82127 3.87516 3.90062 Alpha virt. eigenvalues -- 3.90330 3.94098 3.94425 3.96670 3.97809 Alpha virt. eigenvalues -- 4.08344 4.11468 4.13310 4.23210 4.23926 Alpha virt. eigenvalues -- 4.31937 4.36846 4.53914 4.58078 4.66747 Alpha virt. eigenvalues -- 4.83056 4.88376 5.30092 14.67728 23.65402 Alpha virt. eigenvalues -- 23.90377 23.98461 24.00520 24.05769 24.09375 Alpha virt. eigenvalues -- 24.11240 24.18586 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.828790 0.148390 0.616265 -0.714428 0.857432 -0.306528 2 C 0.148390 5.143900 0.145869 0.329228 -0.584529 0.321113 3 C 0.616265 0.145869 5.832796 -0.317164 0.861367 -0.706973 4 C -0.714428 0.329228 -0.317164 6.262120 -0.658353 0.329875 5 C 0.857432 -0.584529 0.861367 -0.658353 7.290497 -0.618058 6 C -0.306528 0.321113 -0.706973 0.329875 -0.618058 6.235825 7 H -0.072445 0.027453 -0.013086 0.041311 -0.059819 0.402487 8 C -0.512833 0.169792 -0.512522 0.597123 -1.740943 0.570551 9 C 0.050148 -0.008047 0.047605 -0.039338 0.398240 -0.033076 10 H -0.018170 0.003019 -0.005642 0.042437 -0.068950 -0.014447 11 H -0.005751 0.002979 -0.018023 -0.013042 -0.069189 0.040434 12 H 0.000446 0.002572 -0.009648 -0.002617 -0.133765 0.037119 13 H -0.013147 0.027301 -0.073682 0.401116 -0.057948 0.042448 14 H 0.024738 -0.066388 0.422259 -0.060908 0.022200 -0.010049 15 H -0.082127 0.436345 -0.082344 0.034792 -0.006736 0.034904 16 H 0.422265 -0.066066 0.024762 -0.010134 0.021757 -0.060715 17 H -0.009956 0.002692 0.000129 0.035385 -0.134166 -0.000137 18 B -0.007182 0.002861 -0.007174 0.019611 -0.064501 0.013777 19 H 0.000457 0.000139 -0.000851 -0.007217 -0.028698 0.013013 20 H -0.000859 0.000147 0.000476 0.014494 -0.030729 -0.007893 7 8 9 10 11 12 1 C -0.072445 -0.512833 0.050148 -0.018170 -0.005751 0.000446 2 C 0.027453 0.169792 -0.008047 0.003019 0.002979 0.002572 3 C -0.013086 -0.512522 0.047605 -0.005642 -0.018023 -0.009648 4 C 0.041311 0.597123 -0.039338 0.042437 -0.013042 -0.002617 5 C -0.059819 -1.740943 0.398240 -0.068950 -0.069189 -0.133765 6 C 0.402487 0.570551 -0.033076 -0.014447 0.040434 0.037119 7 H 0.591325 0.011253 -0.006198 0.000738 0.000169 0.003571 8 C 0.011253 6.862507 -0.275501 0.037783 0.035779 0.500899 9 C -0.006198 -0.275501 5.436913 0.384723 0.386045 -0.060005 10 H 0.000738 0.037783 0.384723 0.581848 -0.035870 -0.006369 11 H 0.000169 0.035779 0.386045 -0.035870 0.581639 0.007817 12 H 0.003571 0.500899 -0.060005 -0.006369 0.007817 0.581968 13 H -0.000447 0.011167 -0.006200 0.000165 0.000796 0.000064 14 H 0.000109 0.002396 0.000014 0.000002 0.000031 0.000025 15 H -0.000450 0.001562 -0.000297 -0.000001 -0.000001 -0.000004 16 H -0.006331 0.002418 -0.000004 0.000030 0.000002 -0.000036 17 H 0.000051 0.503918 -0.061902 0.007731 -0.006605 -0.039374 18 B 0.000466 0.006712 0.304292 -0.024497 -0.023975 -0.000279 19 H 0.000011 0.022974 -0.068862 -0.004195 0.004123 0.001252 20 H 0.000008 0.026574 -0.072440 0.004146 -0.003868 0.000070 13 14 15 16 17 18 1 C -0.013147 0.024738 -0.082127 0.422265 -0.009956 -0.007182 2 C 0.027301 -0.066388 0.436345 -0.066066 0.002692 0.002861 3 C -0.073682 0.422259 -0.082344 0.024762 0.000129 -0.007174 4 C 0.401116 -0.060908 0.034792 -0.010134 0.035385 0.019611 5 C -0.057948 0.022200 -0.006736 0.021757 -0.134166 -0.064501 6 C 0.042448 -0.010049 0.034904 -0.060715 -0.000137 0.013777 7 H -0.000447 0.000109 -0.000450 -0.006331 0.000051 0.000466 8 C 0.011167 0.002396 0.001562 0.002418 0.503918 0.006712 9 C -0.006200 0.000014 -0.000297 -0.000004 -0.061902 0.304292 10 H 0.000165 0.000002 -0.000001 0.000030 0.007731 -0.024497 11 H 0.000796 0.000031 -0.000001 0.000002 -0.006605 -0.023975 12 H 0.000064 0.000025 -0.000004 -0.000036 -0.039374 -0.000279 13 H 0.591253 -0.006323 -0.000450 0.000109 0.003431 0.000438 14 H -0.006323 0.594710 -0.005656 -0.000431 -0.000036 0.000055 15 H -0.000450 -0.005656 0.594346 -0.005659 -0.000004 -0.000007 16 H 0.000109 -0.000431 -0.005659 0.594701 0.000025 0.000053 17 H 0.003431 -0.000036 -0.000004 0.000025 0.579792 0.000113 18 B 0.000438 0.000055 -0.000007 0.000053 0.000113 3.775947 19 H 0.000008 -0.000000 0.000000 0.000000 0.000101 0.456946 20 H 0.000008 0.000000 0.000000 -0.000000 0.001328 0.457641 19 20 1 C 0.000457 -0.000859 2 C 0.000139 0.000147 3 C -0.000851 0.000476 4 C -0.007217 0.014494 5 C -0.028698 -0.030729 6 C 0.013013 -0.007893 7 H 0.000011 0.000008 8 C 0.022974 0.026574 9 C -0.068862 -0.072440 10 H -0.004195 0.004146 11 H 0.004123 -0.003868 12 H 0.001252 0.000070 13 H 0.000008 0.000008 14 H -0.000000 0.000000 15 H 0.000000 0.000000 16 H 0.000000 -0.000000 17 H 0.000101 0.001328 18 B 0.456946 0.457641 19 H 0.660303 -0.023494 20 H -0.023494 0.661402 Mulliken charges: 1 1 C -0.205504 2 C -0.038771 3 C -0.204418 4 C -0.284290 5 C 0.804891 6 C -0.283670 7 H 0.079822 8 C -0.321607 9 C -0.376110 10 H 0.115515 11 H 0.116509 12 H 0.116291 13 H 0.079892 14 H 0.083250 15 H 0.081788 16 H 0.083252 17 H 0.117483 18 B 0.088701 19 H -0.026011 20 H -0.027013 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.122252 2 C 0.043017 3 C -0.121168 4 C -0.204398 5 C 0.804891 6 C -0.203849 8 C -0.087833 9 C -0.144086 18 B 0.035677 Electronic spatial extent (au): = 1467.8782 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.4575 Y= -0.0071 Z= -0.0955 Tot= 0.4674 Quadrupole moment (field-independent basis, Debye-Ang): XX= -58.0889 YY= -52.9245 ZZ= -58.5188 XY= -0.0426 XZ= 0.6572 YZ= 0.1026 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.5782 YY= 3.5863 ZZ= -2.0081 XY= -0.0426 XZ= 0.6572 YZ= 0.1026 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -60.0128 YYY= -0.0127 ZZZ= 0.3360 XYY= -13.7374 XXY= -0.2355 XXZ= -9.7877 XZZ= 4.0684 YZZ= -0.0340 YYZ= 0.5350 XYZ= 0.3537 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1860.1191 YYYY= -329.1628 ZZZZ= -141.4779 XXXY= -1.4489 XXXZ= -6.6032 YYYX= -0.0667 YYYZ= 0.2054 ZZZX= -0.6864 ZZZY= 0.1351 XXYY= -352.9398 XXZZ= -312.7513 YYZZ= -86.2007 XXYZ= 1.5804 YYXZ= 4.7862 ZZXY= -0.1427 N-N= 3.897478129706D+02 E-N=-1.558347590343D+03 KE= 3.348206826130D+02 B after Tr= -0.008641 -0.002928 0.002337 Rot= 0.999992 -0.002092 0.000912 -0.003333 Ang= -0.46 deg. Final structure in terms of initial Z-matrix: C C,1,B1 C,2,B2,1,A1 C,3,B3,2,A2,1,D1,0 C,4,B4,3,A3,2,D2,0 C,1,B5,2,A4,3,D3,0 H,6,B6,1,A5,2,D4,0 C,5,B7,6,A6,1,D5,0 C,8,B8,5,A7,6,D6,0 H,9,B9,8,A8,5,D7,0 H,9,B10,8,A9,5,D8,0 H,8,B11,5,A10,6,D9,0 H,4,B12,5,A11,6,D10,0 H,3,B13,4,A12,5,D11,0 H,2,B14,1,A13,6,D12,0 H,1,B15,2,A14,3,D13,0 H,8,B16,2,A15,3,D14,0 B,9,B17,2,A16,3,D15,0 H,18,B18,1,A17,2,D16,0 H,18,B19,19,A18,1,D17,0 Variables: B1=1.39113213 B2=1.39117694 B3=1.39091194 B4=1.39622391 B5=1.39095695 B6=1.08512154 B7=1.51152711 B8=1.56565638 B9=1.09348073 B10=1.09403169 B11=1.09368835 B12=1.08512739 B13=1.08384987 B14=1.08346446 B15=1.0838481 B16=1.09355955 B17=1.55954811 B18=1.19428847 B19=1.19445442 A1=119.48840107 A2=120.14619859 A3=120.93266323 A4=120.14521482 A5=119.59548263 A6=120.82969265 A7=112.43301197 A8=107.91385314 A9=107.68236765 A10=109.2014971 A11=119.47160331 A12=119.78604548 A13=120.25592431 A14=120.06811269 A15=109.67563246 A16=159.28695962 A17=108.30196668 A18=118.12791019 D1=-0.13295344 D2=-0.03181882 D3=0.12761633 D4=-179.70185855 D5=178.62738637 D6=-89.53033076 D7=57.81071933 D8=-58.45333738 D9=32.27942122 D10=-179.5381229 D11=-179.75160168 D12=179.82561585 D13=-179.59423662 D14=-31.3703789 D15=-80.39835474 D16=-178.39769169 D17=-157.77017415 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-4\FOpt\RB3LYP\6-311+G(2d,p)\C8H11B1\ESSELMAN\02-Sep -2026\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ\\C8H11B Markovnikov BH3 styre ne product\\0,1\C,0.0122980883,0.016442709,-0.0003716567\C,0.022601737 8,0.0426337518,1.3904757367\C,1.2381551648,0.0226146706,2.0667910428\C ,2.4325038469,-0.0260295793,1.355594168\C,2.4358838629,-0.0561897733,- 0.0402998673\C,1.2094134775,-0.0320774445,-0.7069987078\H,1.191120476, -0.0472932935,-1.7918593436\C,3.7342688681,-0.1399788199,-0.8096437339 \C,4.1820017264,-1.6180335921,-1.0668776325\H,3.3794593473,-2.12255578 49,-1.6119310191\H,4.2876420588,-2.1073300895,-0.0940804271\H,3.620256 91,0.3794488962,-1.7653373684\H,3.375664089,-0.0364382928,1.8921031416 \H,1.2573214081,0.0494944895,3.1501380153\H,-0.9087191038,0.0832774269 ,1.9426395048\H,-0.9291471647,0.0383505639,-0.5369604902\H,4.516571423 ,0.3870311539,-0.2563484341\B,5.5226606199,-1.5706113413,-1.8622235812 \H,5.5310959301,-1.5650161463,-3.0564691582\H,6.5661910863,-1.46240213 49,-1.2912101967\\Version=ES64L-G16RevC.01\State=1-A\HF=-336.4026662\R MSD=9.975e-09\RMSF=4.228e-06\Dipole=-0.1565932,0.0091075,0.0960041\Qua drupole=-0.0047292,-1.7119468,1.716676,0.2671764,1.5933566,-0.2321687\ PG=C01 [X(C8H11B1)]\\@ The archive entry for this job was punched. WE ARE PERHAPS NOT FAR REMOVED FROM THE TIME WHEN WE SHALL BE ABLE TO SUBMIT THE BULK OF CHEMICAL PHENOMENA TO CALCULATION. -- JOSEPH LOUIS GAY-LUSSAC MEMOIRES DE LA SOCIETE D'ARCUEIL, 2, 207 (1808) Job cpu time: 0 days 1 hours 14 minutes 32.6 seconds. Elapsed time: 0 days 0 hours 4 minutes 44.9 seconds. File lengths (MBytes): RWF= 63 Int= 0 D2E= 0 Chk= 8 Scr= 1 Normal termination of Gaussian 16 at Wed Sep 2 04:35:15 2026. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(2d,p) F req ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=4,6=6,7=112,11=2,14=-4,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-1704971/395868/Gau-45776.chk" -------------------------------------- C8H11B Markovnikov BH3 styrene product -------------------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,0.0122980883,0.016442709,-0.0003716567 C,0,0.0226017378,0.0426337518,1.3904757367 C,0,1.2381551648,0.0226146706,2.0667910428 C,0,2.4325038469,-0.0260295793,1.355594168 C,0,2.4358838629,-0.0561897733,-0.0402998673 C,0,1.2094134775,-0.0320774445,-0.7069987078 H,0,1.191120476,-0.0472932935,-1.7918593436 C,0,3.7342688681,-0.1399788199,-0.8096437339 C,0,4.1820017264,-1.6180335921,-1.0668776325 H,0,3.3794593473,-2.1225557849,-1.6119310191 H,0,4.2876420588,-2.1073300895,-0.0940804271 H,0,3.62025691,0.3794488962,-1.7653373684 H,0,3.375664089,-0.0364382928,1.8921031416 H,0,1.2573214081,0.0494944895,3.1501380153 H,0,-0.9087191038,0.0832774269,1.9426395048 H,0,-0.9291471647,0.0383505639,-0.5369604902 H,0,4.516571423,0.3870311539,-0.2563484341 B,0,5.5226606199,-1.5706113413,-1.8622235812 H,0,5.5310959301,-1.5650161463,-3.0564691582 H,0,6.5661910863,-1.4624021349,-1.2912101967 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3911 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.391 calculate D2E/DX2 analytically ! ! R3 R(1,16) 1.0838 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.3912 calculate D2E/DX2 analytically ! ! R5 R(2,15) 1.0835 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.3909 calculate D2E/DX2 analytically ! ! R7 R(3,14) 1.0838 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.3962 calculate D2E/DX2 analytically ! ! R9 R(4,13) 1.0851 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3962 calculate D2E/DX2 analytically ! ! R11 R(5,8) 1.5115 calculate D2E/DX2 analytically ! ! R12 R(6,7) 1.0851 calculate D2E/DX2 analytically ! ! R13 R(8,9) 1.5657 calculate D2E/DX2 analytically ! ! R14 R(8,12) 1.0937 calculate D2E/DX2 analytically ! ! R15 R(8,17) 1.0936 calculate D2E/DX2 analytically ! ! R16 R(9,10) 1.0935 calculate D2E/DX2 analytically ! ! R17 R(9,11) 1.094 calculate D2E/DX2 analytically ! ! R18 R(9,18) 1.5595 calculate D2E/DX2 analytically ! ! R19 R(18,19) 1.1943 calculate D2E/DX2 analytically ! ! R20 R(18,20) 1.1945 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.1452 calculate D2E/DX2 analytically ! ! A2 A(2,1,16) 120.0681 calculate D2E/DX2 analytically ! ! A3 A(6,1,16) 119.7861 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 119.4884 calculate D2E/DX2 analytically ! ! A5 A(1,2,15) 120.2559 calculate D2E/DX2 analytically ! ! A6 A(3,2,15) 120.255 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 120.1462 calculate D2E/DX2 analytically ! ! A8 A(2,3,14) 120.0672 calculate D2E/DX2 analytically ! ! A9 A(4,3,14) 119.786 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 120.9327 calculate D2E/DX2 analytically ! ! A11 A(3,4,13) 119.5952 calculate D2E/DX2 analytically ! ! A12 A(5,4,13) 119.4716 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 118.3533 calculate D2E/DX2 analytically ! ! A14 A(4,5,8) 120.8066 calculate D2E/DX2 analytically ! ! A15 A(6,5,8) 120.8297 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 120.9338 calculate D2E/DX2 analytically ! ! A17 A(1,6,7) 119.5955 calculate D2E/DX2 analytically ! ! A18 A(5,6,7) 119.4702 calculate D2E/DX2 analytically ! ! A19 A(5,8,9) 112.433 calculate D2E/DX2 analytically ! ! A20 A(5,8,12) 109.2015 calculate D2E/DX2 analytically ! ! A21 A(5,8,17) 109.2844 calculate D2E/DX2 analytically ! ! A22 A(9,8,12) 109.5483 calculate D2E/DX2 analytically ! ! A23 A(9,8,17) 109.4819 calculate D2E/DX2 analytically ! ! A24 A(12,8,17) 106.7271 calculate D2E/DX2 analytically ! ! A25 A(8,9,10) 107.9139 calculate D2E/DX2 analytically ! ! A26 A(8,9,11) 107.6824 calculate D2E/DX2 analytically ! ! A27 A(8,9,18) 107.5127 calculate D2E/DX2 analytically ! ! A28 A(10,9,11) 107.9229 calculate D2E/DX2 analytically ! ! A29 A(10,9,18) 113.001 calculate D2E/DX2 analytically ! ! A30 A(11,9,18) 112.5856 calculate D2E/DX2 analytically ! ! A31 A(9,18,19) 121.0764 calculate D2E/DX2 analytically ! ! A32 A(9,18,20) 120.6625 calculate D2E/DX2 analytically ! ! A33 A(19,18,20) 118.1279 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.1276 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,15) 179.8256 calculate D2E/DX2 analytically ! ! D3 D(16,1,2,3) -179.5942 calculate D2E/DX2 analytically ! ! D4 D(16,1,2,15) 0.1038 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 0.0426 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,7) -179.7019 calculate D2E/DX2 analytically ! ! D7 D(16,1,6,5) 179.7653 calculate D2E/DX2 analytically ! ! D8 D(16,1,6,7) 0.0208 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) -0.133 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,14) 179.586 calculate D2E/DX2 analytically ! ! D11 D(15,2,3,4) -179.831 calculate D2E/DX2 analytically ! ! D12 D(15,2,3,14) -0.112 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) -0.0318 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,13) 179.704 calculate D2E/DX2 analytically ! ! D15 D(14,3,4,5) -179.7516 calculate D2E/DX2 analytically ! ! D16 D(14,3,4,13) -0.0157 calculate D2E/DX2 analytically ! ! D17 D(3,4,5,6) 0.1981 calculate D2E/DX2 analytically ! ! D18 D(3,4,5,8) -178.6331 calculate D2E/DX2 analytically ! ! D19 D(13,4,5,6) -179.5381 calculate D2E/DX2 analytically ! ! D20 D(13,4,5,8) 1.6308 calculate D2E/DX2 analytically ! ! D21 D(4,5,6,1) -0.2035 calculate D2E/DX2 analytically ! ! D22 D(4,5,6,7) 179.5413 calculate D2E/DX2 analytically ! ! D23 D(8,5,6,1) 178.6274 calculate D2E/DX2 analytically ! ! D24 D(8,5,6,7) -1.6278 calculate D2E/DX2 analytically ! ! D25 D(4,5,8,9) 89.2717 calculate D2E/DX2 analytically ! ! D26 D(4,5,8,12) -148.9185 calculate D2E/DX2 analytically ! ! D27 D(4,5,8,17) -32.5118 calculate D2E/DX2 analytically ! ! D28 D(6,5,8,9) -89.5303 calculate D2E/DX2 analytically ! ! D29 D(6,5,8,12) 32.2794 calculate D2E/DX2 analytically ! ! D30 D(6,5,8,17) 148.6861 calculate D2E/DX2 analytically ! ! D31 D(5,8,9,10) 57.8107 calculate D2E/DX2 analytically ! ! D32 D(5,8,9,11) -58.4533 calculate D2E/DX2 analytically ! ! D33 D(5,8,9,18) 179.9931 calculate D2E/DX2 analytically ! ! D34 D(12,8,9,10) -63.8016 calculate D2E/DX2 analytically ! ! D35 D(12,8,9,11) 179.9343 calculate D2E/DX2 analytically ! ! D36 D(12,8,9,18) 58.3808 calculate D2E/DX2 analytically ! ! D37 D(17,8,9,10) 179.4819 calculate D2E/DX2 analytically ! ! D38 D(17,8,9,11) 63.2178 calculate D2E/DX2 analytically ! ! D39 D(17,8,9,18) -58.3357 calculate D2E/DX2 analytically ! ! D40 D(8,9,18,19) -90.4603 calculate D2E/DX2 analytically ! ! D41 D(8,9,18,20) 85.2666 calculate D2E/DX2 analytically ! ! D42 D(10,9,18,19) 28.5089 calculate D2E/DX2 analytically ! ! D43 D(10,9,18,20) -155.7642 calculate D2E/DX2 analytically ! ! D44 D(11,9,18,19) 151.1014 calculate D2E/DX2 analytically ! ! D45 D(11,9,18,20) -33.1717 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 0.012298 0.016443 -0.000372 2 6 0 0.022602 0.042634 1.390476 3 6 0 1.238155 0.022615 2.066791 4 6 0 2.432504 -0.026030 1.355594 5 6 0 2.435884 -0.056190 -0.040300 6 6 0 1.209413 -0.032077 -0.706999 7 1 0 1.191120 -0.047293 -1.791859 8 6 0 3.734269 -0.139979 -0.809644 9 6 0 4.182002 -1.618034 -1.066878 10 1 0 3.379459 -2.122556 -1.611931 11 1 0 4.287642 -2.107330 -0.094080 12 1 0 3.620257 0.379449 -1.765337 13 1 0 3.375664 -0.036438 1.892103 14 1 0 1.257321 0.049494 3.150138 15 1 0 -0.908719 0.083277 1.942640 16 1 0 -0.929147 0.038351 -0.536960 17 1 0 4.516571 0.387031 -0.256348 18 5 0 5.522661 -1.570611 -1.862224 19 1 0 5.531096 -1.565016 -3.056469 20 1 0 6.566191 -1.462402 -1.291210 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391132 0.000000 3 C 2.403315 1.391177 0.000000 4 C 2.774499 2.411132 1.390912 0.000000 5 C 2.425003 2.807279 2.424994 1.396224 0.000000 6 C 1.390957 2.411121 2.774478 2.397973 1.396173 7 H 2.145487 3.391280 3.859570 3.383482 2.148831 8 C 3.812146 4.318605 3.811941 2.528998 1.511527 9 C 4.603844 5.108523 4.601939 3.385792 2.557762 10 H 4.302350 4.997098 4.766543 3.754777 2.762287 11 H 4.774700 5.001682 4.301790 3.142436 2.763888 12 H 4.032895 4.797471 4.526251 3.363835 2.137352 13 H 3.859597 3.391299 2.145448 1.085127 2.148897 14 H 3.387755 2.149649 1.083850 2.146426 3.402804 15 H 2.151286 1.083464 2.151317 3.394163 3.890741 16 H 1.083848 2.149617 3.387768 3.858316 3.402799 17 H 4.526736 4.798583 4.034574 2.666893 2.138313 18 B 6.029040 6.590392 6.027646 4.721139 3.891153 19 H 6.503682 7.259708 6.870059 5.606787 4.577573 20 H 6.841547 7.230154 6.470658 5.114304 4.538904 6 7 8 9 10 6 C 0.000000 7 H 1.085122 0.000000 8 C 2.529244 2.727809 0.000000 9 C 3.388370 3.455169 1.565656 0.000000 10 H 3.146125 3.021244 2.167987 1.093481 0.000000 11 H 3.762690 4.088356 2.165346 1.094032 1.768869 12 H 2.664883 2.466478 1.093688 2.189370 2.518242 13 H 3.383488 4.282981 2.727408 3.450680 4.078009 14 H 3.858297 4.943388 4.674510 5.396075 5.647882 15 H 3.394168 4.286357 5.402059 6.153624 5.990755 16 H 2.146466 2.465287 4.674784 5.398913 4.938539 17 H 3.363931 3.688503 1.093560 2.188419 3.070611 18 B 4.722894 4.592133 2.520512 1.559548 2.227241 19 H 5.152364 4.768449 3.210536 2.404442 2.650864 20 H 5.575141 5.580732 3.162356 2.399772 3.270157 11 12 13 14 15 11 H 0.000000 12 H 3.069621 0.000000 13 H 3.010851 3.689127 0.000000 14 H 4.935554 5.463903 2.465241 0.000000 15 H 5.995762 5.860754 4.286353 2.480106 0.000000 16 H 5.658178 4.724652 4.943414 4.286661 2.480091 17 H 2.510095 1.755131 2.469178 4.726605 5.861876 18 B 2.222536 2.726034 4.588927 6.778026 7.653429 19 H 3.258225 3.016500 5.609885 7.706735 8.317402 20 H 2.653458 3.506528 4.727189 7.084878 8.289825 16 17 18 19 20 16 H 0.000000 17 H 5.464080 0.000000 18 B 6.780185 2.724594 0.000000 19 H 7.117124 3.560958 1.194288 0.000000 20 H 7.681227 2.948268 1.194454 2.048924 0.000000 Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.055781 1.201515 -0.110653 2 6 0 -2.738706 -0.000324 -0.267005 3 6 0 -2.054238 -1.201798 -0.114234 4 6 0 -0.696953 -1.198733 0.189747 5 6 0 0.000856 0.000487 0.345870 6 6 0 -0.698473 1.199237 0.193439 7 1 0 -0.175651 2.141878 0.318230 8 6 0 1.482303 0.000675 0.645921 9 6 0 2.355149 -0.000152 -0.653855 10 1 0 2.082510 0.880015 -1.242644 11 1 0 2.087668 -0.888821 -1.233189 12 1 0 1.726780 0.878773 1.250346 13 1 0 -0.172947 -2.141097 0.311688 14 1 0 -2.578533 -2.143631 -0.227352 15 1 0 -3.796579 -0.000653 -0.501098 16 1 0 -2.581223 2.143025 -0.221088 17 1 0 1.728347 -0.876357 1.251023 18 5 0 3.851475 0.000303 -0.214312 19 1 0 4.445169 1.023329 -0.049169 20 1 0 4.412135 -1.023412 0.039437 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4408371 0.8985689 0.7965943 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 327 symmetry adapted cartesian basis functions of A symmetry. There are 309 symmetry adapted basis functions of A symmetry. 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 389.7478129706 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 309 RedAO= T EigKep= 2.20D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395868/Gau-45776.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -336.402666243 A.U. after 1 cycles NFock= 1 Conv=0.39D-08 -V/T= 2.0047 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 309 NOA= 32 NOB= 32 NVA= 277 NVB= 277 **** Warning!!: The largest alpha MO coefficient is 0.18600377D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1165441407. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 60 vectors produced by pass 0 Test12= 1.41D-14 1.59D-09 XBig12= 1.41D+02 6.38D+00. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 1.41D-14 1.59D-09 XBig12= 3.26D+01 1.56D+00. 60 vectors produced by pass 2 Test12= 1.41D-14 1.59D-09 XBig12= 3.70D-01 1.09D-01. 60 vectors produced by pass 3 Test12= 1.41D-14 1.59D-09 XBig12= 1.08D-03 4.56D-03. 60 vectors produced by pass 4 Test12= 1.41D-14 1.59D-09 XBig12= 1.93D-06 2.04D-04. 46 vectors produced by pass 5 Test12= 1.41D-14 1.59D-09 XBig12= 2.93D-09 8.21D-06. 10 vectors produced by pass 6 Test12= 1.41D-14 1.59D-09 XBig12= 3.65D-12 1.78D-07. 3 vectors produced by pass 7 Test12= 1.41D-14 1.59D-09 XBig12= 4.04D-15 8.21D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 359 with 63 vectors. Isotropic polarizability for W= 0.000000 108.77 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18751 -10.18499 -10.17617 -10.17611 -10.17433 Alpha occ. eigenvalues -- -10.17432 -10.17404 -10.15431 -6.74804 -0.86542 Alpha occ. eigenvalues -- -0.79471 -0.75123 -0.72965 -0.64110 -0.61209 Alpha occ. eigenvalues -- -0.58433 -0.51961 -0.49378 -0.47818 -0.45905 Alpha occ. eigenvalues -- -0.43668 -0.42499 -0.42042 -0.39716 -0.37112 Alpha occ. eigenvalues -- -0.36387 -0.35772 -0.34514 -0.32342 -0.32049 Alpha occ. eigenvalues -- -0.25940 -0.25015 Alpha virt. eigenvalues -- -0.06206 -0.01743 -0.01575 -0.00070 0.01439 Alpha virt. eigenvalues -- 0.01649 0.02605 0.03158 0.03497 0.04656 Alpha virt. eigenvalues -- 0.04978 0.05946 0.06373 0.06876 0.07377 Alpha virt. eigenvalues -- 0.08139 0.08993 0.09082 0.10632 0.10885 Alpha virt. eigenvalues -- 0.11690 0.12282 0.13363 0.13674 0.13855 Alpha virt. eigenvalues -- 0.14605 0.15329 0.15927 0.16223 0.16411 Alpha virt. eigenvalues -- 0.17808 0.18044 0.18400 0.19233 0.19276 Alpha virt. eigenvalues -- 0.19938 0.20492 0.20657 0.20749 0.22087 Alpha virt. eigenvalues -- 0.22606 0.23043 0.23549 0.23872 0.24175 Alpha virt. eigenvalues -- 0.24534 0.25715 0.26133 0.26635 0.27636 Alpha virt. eigenvalues -- 0.28078 0.28449 0.30023 0.32286 0.33212 Alpha virt. eigenvalues -- 0.33655 0.34098 0.35442 0.37360 0.38675 Alpha virt. eigenvalues -- 0.40918 0.42891 0.43099 0.46339 0.46983 Alpha virt. eigenvalues -- 0.48980 0.49924 0.50387 0.50505 0.51525 Alpha virt. eigenvalues -- 0.51956 0.52253 0.52954 0.53170 0.53485 Alpha virt. eigenvalues -- 0.55373 0.56018 0.56371 0.57528 0.59348 Alpha virt. eigenvalues -- 0.60960 0.61686 0.63366 0.63684 0.64221 Alpha virt. eigenvalues -- 0.64532 0.64920 0.65399 0.67101 0.67210 Alpha virt. eigenvalues -- 0.69053 0.69331 0.69549 0.70871 0.70994 Alpha virt. eigenvalues -- 0.73584 0.75142 0.76273 0.76912 0.77159 Alpha virt. eigenvalues -- 0.78378 0.79513 0.79730 0.80944 0.81594 Alpha virt. eigenvalues -- 0.82661 0.83016 0.83879 0.84236 0.85528 Alpha virt. eigenvalues -- 0.87356 0.88057 0.89718 0.90075 0.94222 Alpha virt. eigenvalues -- 0.94293 1.00863 1.03905 1.04536 1.07105 Alpha virt. eigenvalues -- 1.10840 1.12542 1.13518 1.14256 1.17977 Alpha virt. eigenvalues -- 1.19694 1.20597 1.23936 1.26008 1.27917 Alpha virt. eigenvalues -- 1.30123 1.32505 1.32578 1.33542 1.33866 Alpha virt. eigenvalues -- 1.36167 1.37001 1.37158 1.39907 1.41050 Alpha virt. eigenvalues -- 1.45937 1.48050 1.50801 1.51570 1.54583 Alpha virt. eigenvalues -- 1.57171 1.59331 1.60280 1.61645 1.61856 Alpha virt. eigenvalues -- 1.64036 1.68063 1.68213 1.73406 1.74672 Alpha virt. eigenvalues -- 1.77441 1.78364 1.80339 1.83509 1.88233 Alpha virt. eigenvalues -- 1.89774 1.91974 1.92985 1.95771 1.97954 Alpha virt. eigenvalues -- 1.99912 2.03588 2.09503 2.10190 2.12337 Alpha virt. eigenvalues -- 2.16074 2.16552 2.19025 2.21566 2.26057 Alpha virt. eigenvalues -- 2.26300 2.27981 2.33592 2.33887 2.35788 Alpha virt. eigenvalues -- 2.36749 2.40277 2.41576 2.46896 2.55937 Alpha virt. eigenvalues -- 2.56718 2.59905 2.65597 2.66597 2.66871 Alpha virt. eigenvalues -- 2.68498 2.73289 2.74142 2.74350 2.74777 Alpha virt. eigenvalues -- 2.76423 2.78040 2.78897 2.81673 2.84220 Alpha virt. eigenvalues -- 2.84421 2.87566 2.89131 2.93336 2.96118 Alpha virt. eigenvalues -- 2.97823 3.00958 3.05620 3.06536 3.07956 Alpha virt. eigenvalues -- 3.11047 3.13856 3.15863 3.16761 3.23199 Alpha virt. eigenvalues -- 3.23660 3.26657 3.27260 3.29775 3.30316 Alpha virt. eigenvalues -- 3.30943 3.31052 3.32037 3.38958 3.39666 Alpha virt. eigenvalues -- 3.40516 3.42441 3.46777 3.49288 3.53950 Alpha virt. eigenvalues -- 3.54909 3.55382 3.55548 3.56685 3.57859 Alpha virt. eigenvalues -- 3.58214 3.60255 3.63457 3.63564 3.66684 Alpha virt. eigenvalues -- 3.66999 3.71732 3.73324 3.73460 3.75781 Alpha virt. eigenvalues -- 3.76078 3.79405 3.82127 3.87516 3.90062 Alpha virt. eigenvalues -- 3.90330 3.94098 3.94425 3.96670 3.97809 Alpha virt. eigenvalues -- 4.08344 4.11468 4.13310 4.23210 4.23926 Alpha virt. eigenvalues -- 4.31937 4.36846 4.53914 4.58078 4.66747 Alpha virt. eigenvalues -- 4.83056 4.88376 5.30092 14.67728 23.65402 Alpha virt. eigenvalues -- 23.90377 23.98461 24.00520 24.05769 24.09375 Alpha virt. eigenvalues -- 24.11240 24.18586 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.828789 0.148390 0.616265 -0.714428 0.857431 -0.306528 2 C 0.148390 5.143900 0.145869 0.329228 -0.584529 0.321113 3 C 0.616265 0.145869 5.832796 -0.317164 0.861367 -0.706973 4 C -0.714428 0.329228 -0.317164 6.262120 -0.658352 0.329875 5 C 0.857431 -0.584529 0.861367 -0.658352 7.290497 -0.618058 6 C -0.306528 0.321113 -0.706973 0.329875 -0.618058 6.235825 7 H -0.072445 0.027453 -0.013086 0.041311 -0.059819 0.402487 8 C -0.512833 0.169792 -0.512523 0.597123 -1.740943 0.570551 9 C 0.050148 -0.008047 0.047605 -0.039338 0.398240 -0.033076 10 H -0.018170 0.003019 -0.005642 0.042437 -0.068950 -0.014447 11 H -0.005751 0.002979 -0.018023 -0.013042 -0.069189 0.040434 12 H 0.000446 0.002572 -0.009648 -0.002617 -0.133765 0.037119 13 H -0.013147 0.027301 -0.073682 0.401116 -0.057948 0.042448 14 H 0.024738 -0.066388 0.422259 -0.060908 0.022200 -0.010049 15 H -0.082127 0.436345 -0.082344 0.034792 -0.006736 0.034904 16 H 0.422265 -0.066066 0.024762 -0.010134 0.021757 -0.060715 17 H -0.009956 0.002692 0.000129 0.035385 -0.134166 -0.000137 18 B -0.007182 0.002861 -0.007174 0.019611 -0.064501 0.013777 19 H 0.000457 0.000139 -0.000851 -0.007217 -0.028698 0.013013 20 H -0.000859 0.000147 0.000476 0.014494 -0.030729 -0.007893 7 8 9 10 11 12 1 C -0.072445 -0.512833 0.050148 -0.018170 -0.005751 0.000446 2 C 0.027453 0.169792 -0.008047 0.003019 0.002979 0.002572 3 C -0.013086 -0.512523 0.047605 -0.005642 -0.018023 -0.009648 4 C 0.041311 0.597123 -0.039338 0.042437 -0.013042 -0.002617 5 C -0.059819 -1.740943 0.398240 -0.068950 -0.069189 -0.133765 6 C 0.402487 0.570551 -0.033076 -0.014447 0.040434 0.037119 7 H 0.591325 0.011253 -0.006198 0.000738 0.000169 0.003571 8 C 0.011253 6.862507 -0.275501 0.037783 0.035779 0.500899 9 C -0.006198 -0.275501 5.436913 0.384723 0.386045 -0.060005 10 H 0.000738 0.037783 0.384723 0.581848 -0.035870 -0.006369 11 H 0.000169 0.035779 0.386045 -0.035870 0.581639 0.007817 12 H 0.003571 0.500899 -0.060005 -0.006369 0.007817 0.581968 13 H -0.000447 0.011167 -0.006200 0.000165 0.000796 0.000064 14 H 0.000109 0.002396 0.000014 0.000002 0.000031 0.000025 15 H -0.000450 0.001562 -0.000297 -0.000001 -0.000001 -0.000004 16 H -0.006331 0.002418 -0.000004 0.000030 0.000002 -0.000036 17 H 0.000051 0.503918 -0.061902 0.007731 -0.006605 -0.039374 18 B 0.000466 0.006712 0.304292 -0.024497 -0.023975 -0.000279 19 H 0.000011 0.022974 -0.068862 -0.004195 0.004123 0.001252 20 H 0.000008 0.026574 -0.072440 0.004146 -0.003868 0.000070 13 14 15 16 17 18 1 C -0.013147 0.024738 -0.082127 0.422265 -0.009956 -0.007182 2 C 0.027301 -0.066388 0.436345 -0.066066 0.002692 0.002861 3 C -0.073682 0.422259 -0.082344 0.024762 0.000129 -0.007174 4 C 0.401116 -0.060908 0.034792 -0.010134 0.035385 0.019611 5 C -0.057948 0.022200 -0.006736 0.021757 -0.134166 -0.064501 6 C 0.042448 -0.010049 0.034904 -0.060715 -0.000137 0.013777 7 H -0.000447 0.000109 -0.000450 -0.006331 0.000051 0.000466 8 C 0.011167 0.002396 0.001562 0.002418 0.503918 0.006712 9 C -0.006200 0.000014 -0.000297 -0.000004 -0.061902 0.304292 10 H 0.000165 0.000002 -0.000001 0.000030 0.007731 -0.024497 11 H 0.000796 0.000031 -0.000001 0.000002 -0.006605 -0.023975 12 H 0.000064 0.000025 -0.000004 -0.000036 -0.039374 -0.000279 13 H 0.591253 -0.006323 -0.000450 0.000109 0.003431 0.000438 14 H -0.006323 0.594710 -0.005656 -0.000431 -0.000036 0.000055 15 H -0.000450 -0.005656 0.594346 -0.005659 -0.000004 -0.000007 16 H 0.000109 -0.000431 -0.005659 0.594701 0.000025 0.000053 17 H 0.003431 -0.000036 -0.000004 0.000025 0.579792 0.000113 18 B 0.000438 0.000055 -0.000007 0.000053 0.000113 3.775947 19 H 0.000008 -0.000000 0.000000 0.000000 0.000101 0.456946 20 H 0.000008 0.000000 0.000000 -0.000000 0.001328 0.457641 19 20 1 C 0.000457 -0.000859 2 C 0.000139 0.000147 3 C -0.000851 0.000476 4 C -0.007217 0.014494 5 C -0.028698 -0.030729 6 C 0.013013 -0.007893 7 H 0.000011 0.000008 8 C 0.022974 0.026574 9 C -0.068862 -0.072440 10 H -0.004195 0.004146 11 H 0.004123 -0.003868 12 H 0.001252 0.000070 13 H 0.000008 0.000008 14 H -0.000000 0.000000 15 H 0.000000 0.000000 16 H 0.000000 -0.000000 17 H 0.000101 0.001328 18 B 0.456946 0.457641 19 H 0.660303 -0.023494 20 H -0.023494 0.661402 Mulliken charges: 1 1 C -0.205504 2 C -0.038770 3 C -0.204418 4 C -0.284290 5 C 0.804891 6 C -0.283671 7 H 0.079822 8 C -0.321607 9 C -0.376110 10 H 0.115515 11 H 0.116509 12 H 0.116291 13 H 0.079892 14 H 0.083250 15 H 0.081788 16 H 0.083252 17 H 0.117483 18 B 0.088701 19 H -0.026011 20 H -0.027013 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.122251 2 C 0.043018 3 C -0.121168 4 C -0.204397 5 C 0.804891 6 C -0.203849 8 C -0.087833 9 C -0.144086 18 B 0.035677 APT charges: 1 1 C -0.006473 2 C -0.063856 3 C -0.006602 4 C -0.081603 5 C 0.082053 6 C -0.081384 7 H 0.028877 8 C 0.157199 9 C -0.324401 10 H -0.003066 11 H 0.001426 12 H -0.032543 13 H 0.028972 14 H 0.024768 15 H 0.029953 16 H 0.024782 17 H -0.031747 18 B 0.656594 19 H -0.200914 20 H -0.202034 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.018309 2 C -0.033902 3 C 0.018166 4 C -0.052632 5 C 0.082053 6 C -0.052508 8 C 0.092909 9 C -0.326041 18 B 0.253646 Electronic spatial extent (au): = 1467.8782 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.4575 Y= -0.0071 Z= -0.0955 Tot= 0.4674 Quadrupole moment (field-independent basis, Debye-Ang): XX= -58.0889 YY= -52.9245 ZZ= -58.5188 XY= -0.0426 XZ= 0.6572 YZ= 0.1026 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.5782 YY= 3.5863 ZZ= -2.0081 XY= -0.0426 XZ= 0.6572 YZ= 0.1026 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -60.0129 YYY= -0.0127 ZZZ= 0.3360 XYY= -13.7373 XXY= -0.2355 XXZ= -9.7876 XZZ= 4.0684 YZZ= -0.0340 YYZ= 0.5350 XYZ= 0.3537 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1860.1189 YYYY= -329.1628 ZZZZ= -141.4779 XXXY= -1.4489 XXXZ= -6.6031 YYYX= -0.0667 YYYZ= 0.2054 ZZZX= -0.6864 ZZZY= 0.1351 XXYY= -352.9397 XXZZ= -312.7513 YYZZ= -86.2007 XXYZ= 1.5804 YYXZ= 4.7862 ZZXY= -0.1427 N-N= 3.897478129706D+02 E-N=-1.558347592089D+03 KE= 3.348206828371D+02 Exact polarizability: 144.537 0.048 108.363 6.640 -0.139 73.404 Approx polarizability: 192.706 0.016 179.307 13.014 -0.025 114.295 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 --- -8.0338 0.0002 0.0004 0.0006 1.5200 3.3149 Low frequencies --- 9.3331 46.7581 73.7206 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 22.3354271 194.3852446 6.9484004 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 -- -7.6299 46.7473 73.7190 Red. masses -- 1.0556 2.5630 2.0962 Frc consts -- 0.0000 0.0033 0.0067 IR Inten -- 0.4489 0.0368 0.5095 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 -0.02 0.08 0.01 -0.08 0.04 0.03 0.02 2 6 0.00 0.00 0.00 -0.00 0.05 -0.00 -0.00 0.05 0.00 3 6 -0.01 0.00 0.03 -0.08 0.01 0.08 -0.04 0.03 -0.01 4 6 -0.01 -0.00 0.03 -0.08 -0.06 0.08 -0.04 -0.02 -0.02 5 6 0.00 -0.01 -0.00 -0.00 -0.09 0.00 0.00 -0.04 -0.00 6 6 0.01 -0.00 -0.03 0.08 -0.06 -0.08 0.04 -0.02 0.01 7 1 0.02 -0.01 -0.05 0.14 -0.08 -0.14 0.07 -0.04 0.02 8 6 0.00 -0.01 -0.01 -0.00 -0.16 0.01 0.00 -0.07 -0.00 9 6 -0.00 0.01 -0.01 0.00 0.19 0.01 0.00 -0.18 -0.01 10 1 0.03 0.07 0.06 -0.04 0.29 0.19 -0.16 -0.34 -0.17 11 1 -0.04 0.07 -0.08 0.05 0.29 -0.17 0.16 -0.34 0.16 12 1 0.01 -0.02 0.00 -0.02 -0.32 0.24 0.02 -0.03 -0.06 13 1 -0.02 -0.01 0.05 -0.14 -0.08 0.14 -0.07 -0.04 -0.03 14 1 -0.02 0.00 0.05 -0.14 0.04 0.14 -0.07 0.05 -0.02 15 1 0.00 0.01 0.01 0.00 0.10 -0.01 -0.00 0.09 0.01 16 1 0.02 0.00 -0.04 0.14 0.04 -0.15 0.07 0.05 0.03 17 1 -0.01 -0.02 -0.02 0.01 -0.32 -0.22 -0.01 -0.03 0.05 18 5 -0.01 0.00 0.02 0.01 0.11 -0.01 -0.00 0.23 0.01 19 1 -0.26 0.04 0.68 0.16 0.06 -0.22 -0.30 0.41 -0.04 20 1 0.22 -0.02 -0.61 -0.13 0.08 0.17 0.28 0.40 0.08 4 5 6 A A A Frequencies -- 104.7416 209.8177 294.2176 Red. masses -- 3.6617 3.0378 3.7911 Frc consts -- 0.0237 0.0788 0.1934 IR Inten -- 0.0411 1.1408 0.7001 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.00 0.08 -0.06 -0.00 -0.01 0.08 0.01 -0.03 2 6 -0.09 -0.00 0.20 -0.08 0.00 0.04 0.04 -0.00 0.20 3 6 -0.06 -0.00 0.08 -0.06 0.00 -0.01 0.08 -0.01 -0.03 4 6 -0.01 -0.00 -0.12 -0.05 0.01 -0.06 0.10 -0.01 -0.18 5 6 0.01 -0.00 -0.19 -0.03 0.00 -0.05 0.03 0.00 -0.04 6 6 -0.01 -0.00 -0.13 -0.05 -0.00 -0.06 0.10 0.01 -0.18 7 1 0.00 -0.00 -0.19 -0.06 0.00 -0.07 0.15 0.00 -0.28 8 6 0.00 -0.00 -0.15 -0.04 0.00 0.10 -0.05 -0.00 0.17 9 6 0.15 0.01 -0.05 0.11 -0.01 0.21 -0.18 0.00 0.11 10 1 0.24 0.02 -0.08 0.12 -0.02 0.18 -0.27 -0.00 0.15 11 1 0.24 0.01 -0.09 0.12 -0.00 0.18 -0.27 0.00 0.15 12 1 -0.05 -0.01 -0.11 -0.11 0.01 0.12 -0.08 0.00 0.17 13 1 -0.00 -0.00 -0.18 -0.05 0.00 -0.07 0.15 0.00 -0.28 14 1 -0.08 -0.00 0.16 -0.06 0.00 0.01 0.07 -0.00 -0.04 15 1 -0.13 -0.00 0.39 -0.10 -0.00 0.11 -0.02 -0.00 0.45 16 1 -0.07 -0.00 0.15 -0.06 -0.00 0.01 0.07 0.00 -0.04 17 1 -0.05 -0.01 -0.13 -0.11 0.01 0.14 -0.08 -0.01 0.16 18 5 0.07 -0.00 0.25 0.25 0.00 -0.17 -0.17 -0.00 -0.03 19 1 0.07 -0.02 0.30 0.28 0.01 -0.31 -0.16 0.00 -0.08 20 1 -0.03 -0.01 0.44 0.42 0.01 -0.50 -0.16 -0.00 -0.06 7 8 9 A A A Frequencies -- 339.7643 414.3122 503.1262 Red. masses -- 2.2970 2.8594 3.4404 Frc consts -- 0.1562 0.2892 0.5131 IR Inten -- 0.3441 0.0017 8.1178 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.01 0.01 0.04 -0.00 -0.20 -0.03 -0.05 -0.13 2 6 0.00 0.06 0.00 -0.00 -0.00 -0.00 -0.17 -0.00 0.14 3 6 -0.08 0.01 -0.01 -0.04 -0.00 0.20 -0.03 0.05 -0.13 4 6 -0.06 -0.12 -0.02 0.05 0.01 -0.20 -0.03 0.05 -0.01 5 6 0.00 -0.15 -0.00 0.00 0.01 -0.00 0.03 -0.00 0.28 6 6 0.06 -0.12 0.02 -0.05 0.00 0.20 -0.03 -0.05 -0.01 7 1 0.14 -0.17 0.05 -0.11 0.01 0.44 -0.06 -0.00 -0.29 8 6 -0.00 0.19 0.00 0.00 -0.01 0.00 0.16 0.00 0.05 9 6 -0.00 0.06 0.00 0.00 -0.00 -0.00 0.05 0.00 -0.10 10 1 0.03 0.02 -0.07 -0.00 -0.00 0.00 0.03 0.01 -0.08 11 1 -0.03 0.02 0.07 0.00 -0.00 -0.00 0.02 -0.01 -0.08 12 1 -0.22 0.45 -0.29 -0.00 -0.01 0.01 0.27 -0.00 0.00 13 1 -0.14 -0.17 -0.05 0.11 0.01 -0.44 -0.06 0.00 -0.29 14 1 -0.16 0.06 -0.02 -0.09 -0.00 0.45 0.09 0.01 -0.39 15 1 0.00 0.13 0.00 0.00 -0.01 -0.00 -0.19 -0.00 0.23 16 1 0.16 0.06 0.02 0.09 -0.00 -0.45 0.09 -0.01 -0.39 17 1 0.22 0.45 0.29 0.00 -0.01 -0.01 0.27 0.00 0.00 18 5 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.03 0.00 0.01 19 1 0.06 -0.04 0.02 -0.01 0.00 0.00 0.01 0.00 0.10 20 1 -0.06 -0.04 -0.02 0.01 0.00 -0.00 -0.01 0.00 0.10 10 11 12 A A A Frequencies -- 582.1415 638.2312 696.2065 Red. masses -- 4.0815 6.3483 1.0538 Frc consts -- 0.8149 1.5236 0.3009 IR Inten -- 5.6007 0.0298 0.7449 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.11 0.08 0.25 -0.24 0.06 0.00 -0.00 0.00 2 6 -0.17 0.00 -0.17 0.00 -0.14 -0.00 -0.00 -0.00 -0.00 3 6 -0.07 0.11 0.08 -0.25 -0.24 -0.06 -0.00 -0.00 0.00 4 6 0.01 0.11 -0.06 -0.23 0.20 -0.05 -0.00 0.00 -0.00 5 6 0.21 0.00 -0.12 -0.00 0.14 0.00 0.00 0.00 0.00 6 6 0.01 -0.11 -0.06 0.23 0.20 0.05 0.00 0.00 0.00 7 1 -0.19 -0.03 0.13 0.10 0.28 0.02 -0.00 0.00 0.00 8 6 0.23 0.00 0.15 -0.00 0.04 0.00 0.00 -0.01 -0.00 9 6 -0.02 0.00 0.01 0.00 0.01 0.00 -0.00 -0.04 0.00 10 1 -0.16 0.00 0.09 0.00 -0.01 -0.03 0.27 0.27 0.33 11 1 -0.17 -0.00 0.09 -0.01 -0.01 0.03 -0.28 0.26 -0.33 12 1 0.20 0.01 0.14 0.00 0.08 -0.05 0.01 0.08 -0.13 13 1 -0.19 0.02 0.13 -0.10 0.28 -0.02 0.00 0.00 -0.00 14 1 0.00 0.03 0.40 -0.11 -0.32 -0.03 0.00 -0.00 -0.00 15 1 -0.18 0.00 -0.16 -0.00 0.29 0.00 -0.00 0.00 -0.00 16 1 0.00 -0.03 0.40 0.11 -0.32 0.03 0.00 -0.00 -0.00 17 1 0.20 -0.02 0.14 -0.00 0.08 0.05 -0.01 0.08 0.12 18 5 -0.08 0.00 -0.02 0.00 0.00 -0.00 -0.00 -0.05 0.00 19 1 -0.11 0.01 0.05 0.02 -0.01 0.01 -0.37 0.20 -0.21 20 1 -0.13 -0.01 0.07 -0.02 -0.01 -0.01 0.37 0.21 0.21 13 14 15 A A A Frequencies -- 711.8611 759.8179 808.6586 Red. masses -- 1.6472 2.2801 3.1025 Frc consts -- 0.4918 0.7756 1.1953 IR Inten -- 43.8198 27.4916 6.6492 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.01 -0.13 -0.04 0.07 0.01 -0.07 0.13 -0.02 2 6 -0.02 -0.00 0.06 0.09 0.00 -0.11 0.08 0.00 0.10 3 6 0.03 0.01 -0.13 -0.04 -0.07 0.01 -0.08 -0.14 -0.02 4 6 -0.01 0.01 0.06 -0.01 -0.07 -0.10 -0.05 -0.13 0.02 5 6 0.03 0.00 -0.08 -0.08 -0.00 0.17 0.01 0.00 -0.16 6 6 -0.01 -0.01 0.06 -0.01 0.07 -0.10 -0.05 0.10 0.03 7 1 -0.11 -0.01 0.49 0.00 0.04 0.06 -0.01 0.08 0.09 8 6 0.00 0.00 -0.00 0.03 0.00 0.07 0.17 0.05 0.16 9 6 0.00 -0.00 -0.00 0.03 -0.00 -0.09 0.05 0.01 -0.06 10 1 -0.01 0.00 0.01 -0.00 0.01 -0.06 -0.03 -0.03 -0.07 11 1 -0.01 0.00 0.00 -0.01 0.00 -0.07 -0.23 -0.03 0.15 12 1 -0.01 0.01 -0.00 0.11 0.00 0.04 0.15 -0.07 0.33 13 1 -0.11 0.01 0.49 0.00 -0.04 0.06 -0.03 -0.11 0.12 14 1 -0.03 0.00 0.19 -0.24 -0.02 0.50 -0.19 -0.04 -0.33 15 1 -0.14 -0.00 0.59 -0.03 -0.00 0.45 0.17 0.01 -0.33 16 1 -0.03 -0.00 0.19 -0.24 0.02 0.50 -0.15 0.05 -0.35 17 1 -0.01 -0.01 -0.00 0.11 0.00 0.04 0.12 -0.09 -0.03 18 5 -0.01 -0.00 -0.00 0.04 -0.00 -0.01 -0.01 -0.02 -0.04 19 1 -0.01 0.00 -0.00 0.02 -0.00 0.09 -0.19 0.05 0.12 20 1 -0.01 0.00 0.00 0.02 0.01 0.09 -0.01 0.04 0.19 16 17 18 A A A Frequencies -- 810.0232 852.3663 884.2944 Red. masses -- 1.2943 1.2491 3.1842 Frc consts -- 0.5004 0.5347 1.4670 IR Inten -- 2.5044 0.0432 2.4628 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.03 -0.01 -0.02 -0.00 0.07 -0.05 0.07 -0.02 2 6 0.01 -0.01 0.02 -0.00 -0.00 0.00 0.04 -0.00 -0.04 3 6 0.00 -0.01 0.00 0.02 0.00 -0.07 -0.05 -0.07 -0.02 4 6 -0.01 0.01 0.01 0.02 0.00 -0.07 -0.02 -0.05 0.03 5 6 0.00 -0.00 -0.03 -0.00 0.00 0.00 0.03 -0.00 0.02 6 6 -0.01 0.05 -0.00 -0.02 0.00 0.07 -0.02 0.05 0.03 7 1 -0.03 0.05 0.06 0.11 0.01 -0.50 0.03 0.05 -0.21 8 6 0.03 -0.12 0.03 -0.00 -0.01 0.00 0.21 -0.00 -0.21 9 6 0.01 -0.04 -0.01 -0.00 -0.01 0.00 -0.05 0.00 0.24 10 1 -0.24 0.09 0.30 -0.01 0.01 0.03 0.14 0.00 0.15 11 1 0.20 0.09 -0.29 0.01 0.01 -0.03 0.18 -0.01 0.16 12 1 -0.02 0.21 -0.43 -0.00 0.02 -0.04 0.26 -0.02 -0.19 13 1 0.02 0.02 -0.02 -0.11 0.01 0.50 0.03 -0.05 -0.21 14 1 0.02 -0.01 -0.08 -0.10 0.00 0.47 -0.14 -0.03 0.06 15 1 0.03 -0.04 -0.05 0.00 -0.00 -0.00 -0.04 -0.00 0.28 16 1 -0.08 0.00 -0.03 0.10 0.00 -0.47 -0.14 0.03 0.05 17 1 0.07 0.21 0.47 0.00 0.02 0.04 0.26 0.02 -0.19 18 5 -0.00 0.06 -0.01 0.00 0.01 -0.00 -0.14 -0.00 0.05 19 1 0.24 -0.10 0.10 0.03 -0.01 0.01 -0.08 0.02 -0.36 20 1 -0.27 -0.10 -0.05 -0.03 -0.01 -0.01 -0.04 -0.04 -0.36 19 20 21 A A A Frequencies -- 925.9700 972.4720 974.8357 Red. masses -- 1.5004 2.2167 1.3781 Frc consts -- 0.7579 1.2351 0.7716 IR Inten -- 3.2482 31.7472 0.0247 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 -0.01 0.01 -0.01 0.01 0.02 0.00 -0.09 2 6 0.02 0.00 -0.09 0.00 -0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 -0.01 0.01 0.01 0.00 -0.02 0.00 0.09 4 6 -0.02 0.00 0.10 -0.00 0.01 -0.00 0.02 -0.00 -0.09 5 6 0.01 0.00 -0.09 -0.02 -0.00 0.01 -0.00 0.00 0.00 6 6 -0.02 -0.00 0.10 0.00 -0.00 -0.01 -0.02 -0.00 0.09 7 1 0.12 -0.00 -0.53 -0.01 -0.01 0.03 0.10 0.00 -0.46 8 6 -0.01 0.00 0.06 -0.05 -0.00 0.09 -0.00 0.00 0.00 9 6 0.03 -0.00 -0.04 0.23 0.01 -0.03 0.00 -0.00 -0.00 10 1 -0.05 0.00 0.01 0.48 0.04 -0.08 0.02 0.00 0.00 11 1 -0.07 0.00 0.00 0.50 -0.05 -0.07 0.01 0.00 -0.01 12 1 -0.08 0.00 0.07 -0.10 0.00 0.09 -0.00 0.00 -0.00 13 1 0.12 0.00 -0.53 -0.00 0.01 0.00 -0.10 0.00 0.46 14 1 0.00 0.00 0.01 0.02 0.01 0.02 0.11 -0.00 -0.50 15 1 -0.12 -0.00 0.55 0.01 -0.00 -0.01 0.00 -0.00 -0.00 16 1 0.00 -0.00 0.01 0.02 -0.01 -0.01 -0.11 -0.00 0.50 17 1 -0.08 -0.00 0.07 -0.08 0.01 0.11 -0.00 0.00 0.01 18 5 0.01 0.00 -0.03 -0.22 -0.00 -0.03 -0.00 0.00 -0.00 19 1 -0.03 0.00 0.11 -0.30 0.08 -0.31 0.00 -0.00 -0.00 20 1 -0.04 0.00 0.11 -0.25 -0.08 -0.29 -0.01 -0.00 -0.01 22 23 24 A A A Frequencies -- 994.6033 1021.0446 1040.4738 Red. masses -- 1.2921 6.2556 1.6741 Frc consts -- 0.7531 3.8424 1.0678 IR Inten -- 0.1133 0.1306 10.9584 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.00 0.08 -0.02 0.03 -0.00 -0.03 0.03 -0.01 2 6 0.02 0.00 -0.09 0.40 0.00 0.09 0.00 -0.05 -0.00 3 6 -0.02 0.00 0.08 -0.02 -0.03 -0.00 0.03 0.03 0.01 4 6 0.01 -0.00 -0.04 -0.20 0.34 -0.05 -0.03 0.06 -0.01 5 6 0.00 -0.00 0.00 0.01 0.00 0.01 0.00 -0.06 -0.00 6 6 0.01 0.00 -0.04 -0.20 -0.34 -0.05 0.03 0.06 0.01 7 1 -0.06 0.00 0.26 -0.20 -0.35 -0.03 0.10 0.02 0.00 8 6 0.00 -0.00 -0.00 0.04 0.00 -0.01 0.00 -0.12 0.00 9 6 -0.00 0.00 0.00 0.00 -0.00 0.01 -0.01 0.14 -0.01 10 1 0.00 0.00 -0.00 -0.02 0.00 0.03 -0.15 -0.12 -0.31 11 1 0.01 -0.00 -0.00 -0.02 -0.00 0.03 0.12 -0.11 0.30 12 1 0.01 0.00 -0.01 0.01 0.00 -0.00 -0.38 0.10 -0.16 13 1 -0.06 -0.00 0.26 -0.20 0.35 -0.03 -0.10 0.03 -0.01 14 1 0.11 -0.00 -0.50 -0.05 0.01 -0.02 0.14 -0.03 0.03 15 1 -0.12 -0.00 0.55 0.41 0.00 0.10 0.00 -0.22 0.00 16 1 0.11 0.00 -0.50 -0.05 -0.01 -0.02 -0.14 -0.03 -0.03 17 1 0.01 -0.00 -0.01 0.01 -0.01 -0.00 0.39 0.10 0.16 18 5 -0.00 -0.00 0.00 -0.00 0.00 -0.02 0.01 -0.10 0.01 19 1 0.01 -0.00 -0.01 -0.03 0.01 0.05 -0.29 0.09 -0.07 20 1 0.01 0.00 -0.01 -0.04 -0.00 0.05 0.33 0.09 0.06 25 26 27 A A A Frequencies -- 1050.1972 1064.5286 1104.4520 Red. masses -- 2.2420 1.7082 1.5447 Frc consts -- 1.4569 1.1406 1.1102 IR Inten -- 4.0717 34.7300 0.2202 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.19 0.01 -0.01 -0.00 -0.00 0.05 -0.05 0.01 2 6 0.12 -0.00 0.03 0.02 0.00 0.00 -0.00 0.08 0.00 3 6 0.03 0.19 0.01 -0.01 -0.00 -0.00 -0.05 -0.05 -0.01 4 6 -0.04 -0.09 -0.01 -0.01 -0.00 0.01 0.09 -0.03 0.02 5 6 -0.03 -0.00 -0.01 0.03 0.00 -0.03 0.00 0.04 -0.00 6 6 -0.04 0.09 -0.01 -0.01 -0.00 0.01 -0.09 -0.03 -0.02 7 1 -0.33 0.26 -0.07 -0.04 0.02 -0.06 -0.40 0.14 -0.10 8 6 0.02 -0.00 -0.00 0.00 0.00 0.08 -0.00 -0.05 0.00 9 6 0.00 0.00 0.01 -0.07 -0.00 -0.12 -0.00 0.07 -0.00 10 1 -0.01 -0.00 0.02 -0.01 0.02 -0.11 -0.23 -0.05 -0.07 11 1 -0.01 -0.00 0.02 0.00 -0.01 -0.14 0.23 -0.05 0.07 12 1 0.03 0.00 -0.01 0.06 0.01 0.04 0.01 0.03 -0.12 13 1 -0.34 -0.26 -0.08 -0.02 -0.02 -0.05 0.40 0.14 0.10 14 1 -0.29 0.39 -0.07 -0.04 0.02 -0.01 -0.23 0.05 -0.05 15 1 0.13 -0.00 0.03 0.02 0.02 0.01 -0.00 0.49 0.00 16 1 -0.30 -0.39 -0.07 -0.03 -0.02 -0.01 0.23 0.05 0.05 17 1 0.04 0.00 -0.01 0.03 -0.02 0.04 -0.01 0.03 0.12 18 5 -0.00 -0.00 -0.01 0.00 0.01 0.20 0.00 -0.06 -0.00 19 1 -0.02 0.00 0.03 0.35 -0.07 -0.56 -0.17 0.05 -0.02 20 1 -0.02 0.00 0.03 0.36 0.01 -0.56 0.17 0.05 0.06 28 29 30 A A A Frequencies -- 1164.7155 1183.0763 1204.1509 Red. masses -- 1.1955 1.1218 1.1560 Frc consts -- 0.9555 0.9251 0.9875 IR Inten -- 10.5177 0.1453 0.2086 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.00 -0.01 -0.04 -0.03 -0.01 0.05 0.02 0.01 2 6 0.00 0.01 0.00 -0.00 0.07 0.00 0.00 -0.00 0.00 3 6 0.03 -0.00 0.01 0.04 -0.03 0.01 0.05 -0.02 0.01 4 6 -0.04 -0.03 -0.01 -0.00 -0.01 0.00 -0.05 -0.03 -0.01 5 6 0.00 0.04 -0.00 -0.00 -0.01 0.00 -0.01 0.00 -0.00 6 6 0.04 -0.03 0.01 0.00 -0.01 -0.00 -0.05 0.03 -0.01 7 1 0.21 -0.13 0.04 0.11 -0.07 0.02 -0.41 0.24 -0.09 8 6 -0.00 0.05 0.00 0.00 -0.01 -0.00 0.01 0.00 -0.00 9 6 -0.01 0.05 -0.00 0.00 -0.01 -0.00 0.01 0.00 -0.00 10 1 -0.44 -0.03 0.10 0.08 0.00 -0.02 -0.03 0.00 0.02 11 1 0.48 -0.02 -0.13 -0.09 0.00 0.03 -0.03 -0.00 0.02 12 1 0.40 -0.02 -0.04 -0.08 0.01 0.00 0.01 0.00 -0.01 13 1 -0.21 -0.13 -0.04 -0.11 -0.07 -0.02 -0.41 -0.24 -0.09 14 1 0.09 -0.04 0.02 0.40 -0.24 0.09 0.43 -0.25 0.10 15 1 0.00 -0.03 0.00 -0.00 0.68 0.00 0.00 -0.00 0.00 16 1 -0.09 -0.04 -0.02 -0.40 -0.24 -0.09 0.43 0.25 0.10 17 1 -0.39 -0.03 0.04 0.08 0.01 -0.00 0.01 -0.00 -0.01 18 5 0.00 -0.06 -0.00 -0.00 0.01 0.00 0.00 -0.00 0.00 19 1 -0.16 0.04 -0.03 0.03 -0.00 0.00 -0.01 0.01 -0.01 20 1 0.17 0.05 0.07 -0.03 -0.01 -0.01 -0.01 -0.01 -0.01 31 32 33 A A A Frequencies -- 1210.0534 1220.4928 1270.3742 Red. masses -- 1.2780 2.9107 1.3487 Frc consts -- 1.1025 2.5546 1.2824 IR Inten -- 12.2253 1.8834 105.8790 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 -0.00 -0.08 0.08 -0.02 -0.00 -0.00 -0.00 2 6 0.01 -0.00 0.00 0.03 0.00 0.01 -0.00 0.00 -0.00 3 6 -0.01 -0.01 -0.00 -0.08 -0.08 -0.02 0.00 0.00 -0.00 4 6 0.00 0.00 0.00 0.04 -0.00 0.01 -0.00 -0.00 -0.00 5 6 0.04 -0.00 -0.02 0.34 0.00 0.10 -0.01 0.01 0.02 6 6 -0.00 0.00 0.00 0.04 0.00 0.01 0.00 -0.00 -0.00 7 1 -0.07 0.04 -0.03 -0.36 0.25 -0.07 0.01 -0.01 0.01 8 6 -0.03 0.00 0.05 -0.13 -0.00 -0.05 0.02 -0.00 -0.04 9 6 -0.11 -0.00 0.03 0.02 0.00 -0.01 0.09 0.00 -0.01 10 1 0.51 0.00 -0.25 -0.05 -0.01 0.01 -0.17 0.02 0.15 11 1 0.47 -0.00 -0.25 -0.06 0.01 0.01 -0.20 -0.02 0.18 12 1 0.14 0.01 -0.04 -0.35 0.01 0.01 -0.14 -0.01 0.03 13 1 -0.05 -0.03 -0.03 -0.36 -0.25 -0.08 -0.00 -0.00 0.01 14 1 -0.00 -0.01 -0.00 -0.27 0.03 -0.06 -0.00 0.00 0.00 15 1 0.01 0.01 0.00 0.03 -0.00 0.00 -0.00 -0.00 -0.00 16 1 -0.01 0.01 -0.01 -0.27 -0.03 -0.06 0.01 0.00 0.00 17 1 0.20 -0.01 -0.06 -0.36 -0.01 0.02 -0.19 0.01 0.07 18 5 -0.03 0.00 -0.06 0.01 0.00 -0.00 -0.14 0.00 -0.03 19 1 0.24 -0.19 0.24 -0.07 0.04 -0.00 0.47 -0.38 0.14 20 1 0.23 0.20 0.21 -0.07 -0.04 0.00 0.49 0.38 0.11 34 35 36 A A A Frequencies -- 1290.4489 1338.6826 1344.7573 Red. masses -- 1.3649 3.0154 1.3418 Frc consts -- 1.3392 3.1838 1.4296 IR Inten -- 1.0089 0.0896 14.9390 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.03 -0.01 -0.14 -0.08 -0.03 -0.00 0.01 0.00 2 6 0.00 0.04 0.00 -0.00 0.18 0.00 0.00 -0.00 -0.00 3 6 0.04 -0.03 0.01 0.14 -0.08 0.03 -0.01 -0.00 -0.00 4 6 -0.03 -0.04 -0.01 -0.16 -0.08 -0.03 0.01 0.01 0.01 5 6 0.00 0.10 -0.00 0.00 0.16 -0.00 0.03 -0.00 -0.02 6 6 0.03 -0.04 0.01 0.16 -0.08 0.03 -0.00 -0.00 0.00 7 1 0.10 -0.08 0.02 -0.24 0.16 -0.05 -0.00 0.00 -0.02 8 6 -0.00 -0.09 0.00 -0.01 0.00 0.00 -0.14 0.00 0.04 9 6 -0.01 0.07 0.00 0.01 -0.04 0.00 0.08 -0.00 0.01 10 1 0.39 -0.03 -0.33 -0.13 0.01 0.14 -0.19 0.01 0.15 11 1 -0.35 -0.02 0.30 0.10 0.01 -0.12 -0.18 -0.01 0.14 12 1 0.35 0.04 -0.32 -0.42 0.02 0.15 0.55 0.07 -0.35 13 1 -0.10 -0.08 -0.03 0.24 0.16 0.05 -0.02 -0.01 -0.02 14 1 -0.11 0.06 -0.02 -0.13 0.08 -0.03 -0.02 0.00 -0.01 15 1 0.00 -0.05 -0.00 0.00 -0.28 -0.00 0.00 0.01 -0.00 16 1 0.11 0.06 0.02 0.13 0.07 0.03 -0.03 -0.01 -0.01 17 1 -0.31 0.03 0.30 0.47 0.01 -0.18 0.54 -0.07 -0.35 18 5 0.01 0.02 0.00 -0.00 -0.00 -0.00 -0.02 -0.00 0.00 19 1 0.02 0.02 0.01 -0.00 -0.01 0.00 0.02 -0.03 -0.01 20 1 -0.06 -0.02 -0.02 0.01 -0.00 -0.00 0.03 0.03 -0.01 37 38 39 A A A Frequencies -- 1369.0086 1483.0127 1488.9163 Red. masses -- 1.2617 1.1079 2.1336 Frc consts -- 1.3932 1.4357 2.7867 IR Inten -- 0.4774 1.6510 4.9338 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.03 -0.01 0.00 0.00 0.00 -0.13 0.01 -0.03 2 6 0.00 -0.05 -0.00 -0.00 -0.00 -0.00 0.00 -0.13 -0.00 3 6 0.02 -0.03 0.01 0.01 -0.00 0.00 0.13 0.01 0.03 4 6 0.06 0.02 0.01 0.00 0.00 0.00 -0.09 0.05 -0.02 5 6 -0.00 0.10 0.00 -0.01 -0.00 0.00 0.00 -0.16 -0.00 6 6 -0.06 0.02 -0.01 0.00 -0.00 0.00 0.09 0.05 0.02 7 1 0.41 -0.25 0.09 -0.01 0.01 -0.00 -0.13 0.19 -0.03 8 6 0.00 -0.02 -0.00 0.02 0.00 0.02 -0.00 0.03 -0.00 9 6 -0.00 -0.02 -0.00 -0.05 -0.00 -0.07 0.00 0.00 0.00 10 1 -0.05 0.00 0.06 0.21 0.40 0.45 0.01 -0.01 -0.02 11 1 0.05 0.00 -0.06 0.21 -0.40 0.46 -0.02 0.01 0.00 12 1 -0.27 0.01 0.08 -0.12 0.18 -0.19 0.19 -0.02 -0.01 13 1 -0.41 -0.25 -0.09 -0.01 -0.00 -0.00 0.13 0.20 0.03 14 1 -0.31 0.16 -0.07 -0.02 0.01 -0.00 -0.28 0.27 -0.06 15 1 -0.00 0.29 0.00 -0.01 0.01 -0.00 -0.00 0.63 0.00 16 1 0.31 0.16 0.07 -0.01 -0.01 -0.00 0.29 0.27 0.06 17 1 0.26 0.01 -0.07 -0.12 -0.18 -0.19 -0.19 -0.02 0.02 18 5 0.00 -0.00 -0.00 0.02 -0.00 -0.00 -0.00 0.00 0.00 19 1 -0.00 -0.00 0.00 -0.01 0.02 0.01 0.00 0.00 -0.00 20 1 0.00 -0.00 -0.00 -0.01 -0.02 0.02 -0.00 0.00 0.00 40 41 42 A A A Frequencies -- 1502.7299 1531.0472 1622.2517 Red. masses -- 1.1079 2.1632 5.2677 Frc consts -- 1.4741 2.9876 8.1679 IR Inten -- 5.3150 13.5926 0.8296 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.00 -0.00 -0.11 -0.11 -0.02 -0.07 -0.20 -0.02 2 6 0.00 -0.00 0.00 0.10 -0.00 0.02 -0.00 0.35 0.00 3 6 -0.01 0.00 -0.00 -0.11 0.11 -0.02 0.07 -0.20 0.02 4 6 -0.00 -0.00 0.00 -0.07 -0.10 -0.02 0.09 0.18 0.02 5 6 0.01 -0.00 -0.01 0.13 0.00 0.03 0.00 -0.29 -0.00 6 6 -0.00 0.00 0.00 -0.07 0.10 -0.01 -0.09 0.18 -0.02 7 1 -0.00 0.00 0.00 0.41 -0.16 0.09 0.29 -0.04 0.06 8 6 -0.05 -0.00 -0.07 -0.02 -0.00 -0.00 -0.00 0.03 0.00 9 6 -0.02 -0.00 -0.04 -0.00 -0.00 -0.00 0.00 0.00 0.00 10 1 0.07 0.18 0.21 0.02 0.02 0.02 0.00 0.00 -0.01 11 1 0.07 -0.18 0.21 0.02 -0.02 0.02 -0.00 0.00 0.00 12 1 0.25 -0.40 0.43 -0.06 0.04 -0.04 0.17 -0.02 -0.00 13 1 -0.00 -0.00 0.00 0.41 0.16 0.09 -0.29 -0.04 -0.06 14 1 0.01 -0.01 0.00 0.43 -0.20 0.10 -0.24 -0.04 -0.05 15 1 0.00 0.00 0.00 0.12 0.00 0.03 0.00 -0.49 -0.00 16 1 0.01 0.01 0.00 0.43 0.20 0.10 0.24 -0.04 0.05 17 1 0.25 0.41 0.43 -0.06 -0.04 -0.04 -0.17 -0.02 0.00 18 5 0.01 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 19 1 -0.00 0.01 0.01 -0.00 0.00 0.00 0.00 0.00 -0.00 20 1 -0.00 -0.00 0.01 -0.00 -0.00 0.00 -0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1641.0677 2567.3384 2634.0535 Red. masses -- 5.4073 1.0536 1.1274 Frc consts -- 8.5799 4.0917 4.6085 IR Inten -- 10.2248 159.1723 137.8347 Atom AN X Y Z X Y Z X Y Z 1 6 -0.26 -0.07 -0.06 -0.00 -0.00 0.00 0.00 0.00 0.00 2 6 0.13 -0.00 0.03 0.00 -0.00 0.00 -0.00 -0.00 -0.00 3 6 -0.26 0.07 -0.06 -0.00 0.00 0.00 -0.00 0.00 -0.00 4 6 0.28 0.08 0.06 0.00 -0.00 0.00 0.00 -0.00 0.00 5 6 -0.21 0.00 -0.05 -0.00 0.00 -0.00 0.00 0.00 -0.00 6 6 0.28 -0.08 0.06 0.00 0.00 0.00 -0.00 -0.00 -0.00 7 1 -0.31 0.27 -0.06 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 8 6 0.02 -0.00 0.01 -0.00 0.00 0.00 -0.00 0.00 -0.00 9 6 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 10 1 -0.01 -0.00 -0.00 0.00 0.01 -0.00 0.00 -0.02 0.01 11 1 -0.01 0.00 -0.00 0.00 -0.01 -0.00 -0.00 -0.02 -0.01 12 1 0.02 0.01 -0.01 0.00 0.00 0.00 -0.00 -0.00 -0.00 13 1 -0.31 -0.27 -0.06 -0.00 -0.00 -0.00 0.00 -0.00 0.00 14 1 0.24 -0.24 0.06 -0.00 -0.00 0.00 0.00 -0.00 -0.00 15 1 0.15 0.00 0.03 -0.00 0.00 -0.00 0.00 0.00 0.00 16 1 0.24 0.24 0.06 -0.00 0.00 0.00 -0.00 -0.00 0.00 17 1 0.02 -0.01 -0.01 0.00 -0.00 0.00 0.00 -0.00 0.00 18 5 0.00 -0.00 0.00 0.06 -0.00 0.02 -0.00 -0.11 0.00 19 1 -0.00 0.00 -0.00 -0.34 -0.60 -0.09 0.36 0.60 0.10 20 1 -0.00 -0.00 -0.00 -0.33 0.62 -0.15 -0.33 0.59 -0.15 46 47 48 A A A Frequencies -- 3018.1247 3028.9177 3051.6240 Red. masses -- 1.0562 1.0584 1.1035 Frc consts -- 5.6684 5.7213 6.0544 IR Inten -- 0.1016 38.4890 0.7357 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 2 6 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 3 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 4 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 5 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 6 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.01 0.00 -0.01 -0.01 -0.00 -0.01 -0.01 -0.00 8 6 0.02 0.00 0.04 -0.02 -0.00 -0.05 0.00 -0.08 0.00 9 6 -0.02 -0.00 -0.05 -0.02 -0.00 -0.04 -0.00 0.06 -0.00 10 1 0.13 -0.42 0.26 0.10 -0.34 0.21 0.12 -0.36 0.24 11 1 0.14 0.48 0.29 0.11 0.39 0.24 -0.10 -0.31 -0.20 12 1 -0.10 -0.38 -0.24 0.12 0.46 0.30 0.13 0.45 0.31 13 1 0.00 -0.01 0.00 -0.01 0.01 -0.00 0.01 -0.01 0.00 14 1 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 15 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 16 1 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 17 1 -0.09 0.35 -0.23 0.12 -0.44 0.29 -0.13 0.47 -0.32 18 5 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 19 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.01 0.00 20 1 -0.00 0.01 -0.00 0.00 -0.00 0.00 0.00 -0.01 -0.00 49 50 51 A A A Frequencies -- 3073.0357 3149.9014 3150.9398 Red. masses -- 1.1052 1.0865 1.0876 Frc consts -- 6.1496 6.3515 6.3621 IR Inten -- 30.6774 8.9742 5.1552 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 -0.00 0.01 -0.03 0.00 -0.01 0.02 -0.00 2 6 0.00 0.00 0.00 -0.02 -0.00 -0.00 0.00 -0.00 0.00 3 6 0.00 -0.00 0.00 0.01 0.03 0.00 0.01 0.02 0.00 4 6 -0.00 0.00 -0.00 0.02 -0.05 0.01 0.03 -0.05 0.01 5 6 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 6 6 0.00 0.00 0.00 0.02 0.04 0.01 -0.03 -0.05 -0.01 7 1 -0.01 -0.01 -0.00 -0.27 -0.49 -0.06 0.32 0.58 0.08 8 6 0.00 -0.06 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 9 6 0.00 -0.08 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 10 1 -0.15 0.48 -0.32 -0.00 0.00 -0.00 -0.00 0.01 -0.00 11 1 0.14 0.43 0.29 -0.00 -0.00 -0.00 0.00 0.00 0.00 12 1 0.09 0.32 0.22 -0.00 -0.01 -0.01 0.00 0.01 0.01 13 1 0.01 -0.01 0.00 -0.29 0.53 -0.07 -0.31 0.55 -0.07 14 1 0.00 0.00 0.00 -0.17 -0.32 -0.04 -0.12 -0.22 -0.03 15 1 -0.00 0.00 -0.00 0.22 0.00 0.05 -0.01 0.00 -0.00 16 1 -0.00 0.00 -0.00 -0.17 0.30 -0.04 0.13 -0.24 0.03 17 1 -0.09 0.34 -0.24 -0.00 0.01 -0.01 -0.00 0.01 -0.01 18 5 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 19 1 0.01 0.01 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 20 1 -0.01 0.01 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 52 53 54 A A A Frequencies -- 3164.6938 3173.0585 3185.3645 Red. masses -- 1.0892 1.0932 1.0972 Frc consts -- 6.4274 6.4847 6.5593 IR Inten -- 3.9184 29.6663 15.5322 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.03 0.00 0.03 -0.05 0.01 -0.02 0.04 -0.00 2 6 -0.05 -0.00 -0.01 -0.00 0.00 -0.00 -0.06 -0.00 -0.01 3 6 0.02 0.03 0.00 -0.03 -0.05 -0.01 -0.02 -0.04 -0.00 4 6 -0.02 0.03 -0.00 0.01 -0.02 0.00 0.01 -0.01 0.00 5 6 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 6 6 -0.02 -0.03 -0.00 -0.01 -0.02 -0.00 0.01 0.01 0.00 7 1 0.17 0.31 0.04 0.13 0.22 0.03 -0.07 -0.13 -0.02 8 6 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 9 6 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 10 1 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 11 1 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 12 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 13 1 0.17 -0.31 0.04 -0.13 0.22 -0.03 -0.07 0.13 -0.02 14 1 -0.19 -0.33 -0.04 0.32 0.57 0.07 0.23 0.41 0.05 15 1 0.64 0.00 0.14 0.00 -0.01 0.00 0.69 0.00 0.15 16 1 -0.19 0.33 -0.04 -0.32 0.57 -0.07 0.23 -0.41 0.05 17 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 18 5 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 19 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 20 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 5 and mass 11.00931 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Molecular mass: 118.09538 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 406.396623 2008.461760 2265.571300 X 0.999985 0.000015 0.005529 Y -0.000010 1.000000 -0.000792 Z -0.005529 0.000792 0.999984 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21313 0.04312 0.03823 Rotational constants (GHZ): 4.44084 0.89857 0.79659 1 imaginary frequencies ignored. Zero-point vibrational energy 436280.8 (Joules/Mol) 104.27363 (Kcal/Mol) Warning -- explicit consideration of 9 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 67.26 106.07 150.70 301.88 423.31 (Kelvin) 488.84 596.10 723.89 837.57 918.27 1001.69 1024.21 1093.21 1163.48 1165.44 1226.36 1272.30 1332.26 1399.17 1402.57 1431.01 1469.06 1497.01 1511.00 1531.62 1589.06 1675.77 1702.18 1732.50 1741.00 1756.02 1827.79 1856.67 1926.07 1934.81 1969.70 2133.72 2142.22 2162.09 2202.84 2334.06 2361.13 3693.83 3789.82 4342.41 4357.94 4390.61 4421.41 4532.01 4533.50 4553.29 4565.32 4583.03 Zero-point correction= 0.166171 (Hartree/Particle) Thermal correction to Energy= 0.174596 Thermal correction to Enthalpy= 0.175540 Thermal correction to Gibbs Free Energy= 0.132071 Sum of electronic and zero-point Energies= -336.236496 Sum of electronic and thermal Energies= -336.228071 Sum of electronic and thermal Enthalpies= -336.227127 Sum of electronic and thermal Free Energies= -336.270595 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 109.560 31.777 91.488 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.214 Rotational 0.889 2.981 29.004 Vibrational 107.783 25.815 22.270 Vibration 1 0.595 1.979 4.950 Vibration 2 0.599 1.966 4.052 Vibration 3 0.605 1.945 3.364 Vibration 4 0.642 1.826 2.045 Vibration 5 0.689 1.685 1.450 Vibration 6 0.720 1.596 1.213 Vibration 7 0.778 1.439 0.912 Vibration 8 0.858 1.243 0.650 Vibration 9 0.939 1.070 0.481 Q Log10(Q) Ln(Q) Total Bot 0.178504D-60 -60.748353 -139.878252 Total V=0 0.483893D+16 15.684749 36.115469 Vib (Bot) 0.726947D-74 -74.138497 -170.710199 Vib (Bot) 1 0.442348D+01 0.645764 1.486926 Vib (Bot) 2 0.279624D+01 0.446574 1.028275 Vib (Bot) 3 0.195753D+01 0.291709 0.671684 Vib (Bot) 4 0.946682D+00 -0.023796 -0.054792 Vib (Bot) 5 0.648469D+00 -0.188111 -0.433142 Vib (Bot) 6 0.546592D+00 -0.262337 -0.604053 Vib (Bot) 7 0.425644D+00 -0.370954 -0.854152 Vib (Bot) 8 0.325756D+00 -0.487108 -1.121607 Vib (Bot) 9 0.261199D+00 -0.583028 -1.342472 Vib (V=0) 0.197063D+03 2.294605 5.283522 Vib (V=0) 1 0.495165D+01 0.694750 1.599720 Vib (V=0) 2 0.334059D+01 0.523823 1.206147 Vib (V=0) 3 0.252038D+01 0.401466 0.924409 Vib (V=0) 4 0.157061D+01 0.196068 0.451464 Vib (V=0) 5 0.131885D+01 0.120195 0.276758 Vib (V=0) 6 0.124079D+01 0.093697 0.215744 Vib (V=0) 7 0.115664D+01 0.063197 0.145517 Vib (V=0) 8 0.109676D+01 0.040110 0.092356 Vib (V=0) 9 0.106411D+01 0.026988 0.062143 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.504433D+08 7.702803 17.736360 Rotational 0.486790D+06 5.687341 13.095587 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000291 0.000002100 0.000000048 2 6 -0.000000385 -0.000001017 -0.000000132 3 6 0.000000401 0.000001749 -0.000000301 4 6 0.000000426 -0.000000374 0.000000989 5 6 0.000004909 -0.000003996 -0.000003459 6 6 -0.000001054 0.000000114 -0.000000182 7 1 0.000000023 0.000000169 0.000000231 8 6 -0.000009984 0.000013995 0.000004668 9 6 0.000016855 0.000002442 0.000001745 10 1 -0.000005841 -0.000006484 -0.000000552 11 1 -0.000005115 -0.000000124 -0.000001111 12 1 0.000001766 -0.000005884 -0.000000886 13 1 -0.000000103 0.000000327 -0.000000133 14 1 0.000000155 0.000000583 0.000000047 15 1 0.000000300 0.000000532 -0.000000052 16 1 0.000000031 0.000000597 -0.000000174 17 1 0.000001698 -0.000003279 -0.000000154 18 5 -0.000013452 0.000000423 -0.000002333 19 1 0.000004012 0.000000732 0.000002183 20 1 0.000005068 -0.000002605 -0.000000444 ------------------------------------------------------------------- Cartesian Forces: Max 0.000016855 RMS 0.000004227 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000007320 RMS 0.000001692 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 --- -0.00000 0.00094 0.00214 0.01600 0.01679 Eigenvalues --- 0.01720 0.02046 0.02307 0.02417 0.02594 Eigenvalues --- 0.02813 0.02876 0.02900 0.03305 0.03942 Eigenvalues --- 0.04317 0.04400 0.05471 0.07736 0.08778 Eigenvalues --- 0.08795 0.10749 0.10888 0.11056 0.11452 Eigenvalues --- 0.11871 0.12343 0.12763 0.13395 0.18106 Eigenvalues --- 0.18275 0.19347 0.19601 0.19723 0.23543 Eigenvalues --- 0.23625 0.24312 0.25682 0.27939 0.29838 Eigenvalues --- 0.32482 0.32702 0.33343 0.33518 0.34966 Eigenvalues --- 0.35300 0.35433 0.35457 0.35714 0.40748 Eigenvalues --- 0.40992 0.45770 0.45981 0.50348 Eigenvalue 1 is -2.73D-06 should be greater than 0.000000 Eigenvector: D40 D41 D44 D45 D42 1 -0.43774 -0.42674 -0.40115 -0.39014 -0.38573 D43 D31 D32 D34 D37 1 -0.37473 -0.05415 -0.05079 -0.05010 -0.04842 Quadratic step=1.054D+00 exceeds max=3.000D-01 adjusted using Lamda=-6.852D-06. Angle between NR and scaled steps= 0.13 degrees. Angle between quadratic step and forces= 80.08 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03668956 RMS(Int)= 0.00209951 Iteration 2 RMS(Cart)= 0.00222270 RMS(Int)= 0.00001411 Iteration 3 RMS(Cart)= 0.00000647 RMS(Int)= 0.00001288 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001288 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62886 -0.00000 0.00000 0.00013 0.00013 2.62899 R2 2.62853 -0.00000 0.00000 -0.00013 -0.00013 2.62840 R3 2.04818 0.00000 0.00000 0.00000 0.00000 2.04818 R4 2.62894 0.00000 0.00000 -0.00013 -0.00013 2.62882 R5 2.04745 -0.00000 0.00000 -0.00000 -0.00000 2.04745 R6 2.62844 -0.00000 0.00000 0.00012 0.00012 2.62856 R7 2.04818 0.00000 0.00000 -0.00001 -0.00001 2.04817 R8 2.63848 0.00000 0.00000 -0.00016 -0.00016 2.63832 R9 2.05059 -0.00000 0.00000 -0.00003 -0.00003 2.05057 R10 2.63838 0.00000 0.00000 0.00013 0.00013 2.63851 R11 2.85637 -0.00001 0.00000 0.00002 0.00002 2.85639 R12 2.05058 -0.00000 0.00000 0.00001 0.00001 2.05059 R13 2.95866 0.00000 0.00000 0.00085 0.00085 2.95951 R14 2.06677 -0.00000 0.00000 -0.00033 -0.00033 2.06644 R15 2.06653 -0.00000 0.00000 0.00034 0.00034 2.06686 R16 2.06638 0.00001 0.00000 0.00123 0.00123 2.06761 R17 2.06742 -0.00000 0.00000 -0.00171 -0.00171 2.06571 R18 2.94712 -0.00000 0.00000 -0.00035 -0.00035 2.94676 R19 2.25688 -0.00000 0.00000 0.00046 0.00046 2.25734 R20 2.25719 0.00000 0.00000 -0.00049 -0.00049 2.25671 A1 2.09693 0.00000 0.00000 0.00003 0.00003 2.09696 A2 2.09558 0.00000 0.00000 -0.00002 -0.00002 2.09556 A3 2.09066 -0.00000 0.00000 -0.00001 -0.00001 2.09065 A4 2.08547 0.00000 0.00000 0.00001 0.00001 2.08547 A5 2.09886 0.00000 0.00000 -0.00003 -0.00003 2.09883 A6 2.09885 -0.00000 0.00000 0.00002 0.00002 2.09887 A7 2.09695 0.00000 0.00000 -0.00002 -0.00002 2.09693 A8 2.09557 -0.00000 0.00000 0.00003 0.00003 2.09560 A9 2.09066 -0.00000 0.00000 -0.00002 -0.00002 2.09064 A10 2.11067 -0.00000 0.00000 -0.00002 -0.00002 2.11065 A11 2.08733 0.00000 0.00000 0.00004 0.00004 2.08737 A12 2.08517 0.00000 0.00000 -0.00001 -0.00001 2.08516 A13 2.06565 -0.00000 0.00000 0.00008 0.00008 2.06573 A14 2.10847 -0.00000 0.00000 0.00055 0.00055 2.10902 A15 2.10888 0.00000 0.00000 -0.00063 -0.00063 2.10825 A16 2.11069 0.00000 0.00000 -0.00008 -0.00008 2.11061 A17 2.08733 -0.00000 0.00000 0.00002 0.00002 2.08735 A18 2.08515 -0.00000 0.00000 0.00007 0.00007 2.08521 A19 1.96233 -0.00000 0.00000 -0.00046 -0.00046 1.96187 A20 1.90593 0.00000 0.00000 0.00198 0.00198 1.90791 A21 1.90737 0.00000 0.00000 -0.00211 -0.00211 1.90526 A22 1.91198 -0.00000 0.00000 -0.00143 -0.00143 1.91055 A23 1.91082 -0.00000 0.00000 0.00182 0.00182 1.91264 A24 1.86274 0.00000 0.00000 0.00022 0.00022 1.86296 A25 1.88345 0.00000 0.00000 -0.00605 -0.00612 1.87733 A26 1.87941 -0.00000 0.00000 0.00551 0.00550 1.88491 A27 1.87645 -0.00000 0.00000 -0.00475 -0.00481 1.87164 A28 1.88361 -0.00000 0.00000 0.00103 0.00106 1.88467 A29 1.97224 0.00000 0.00000 -0.00835 -0.00841 1.96383 A30 1.96499 0.00000 0.00000 0.01249 0.01250 1.97749 A31 2.11318 0.00000 0.00000 -0.01045 -0.01045 2.10273 A32 2.10596 0.00000 0.00000 0.01020 0.01020 2.11616 A33 2.06172 -0.00001 0.00000 0.00005 0.00004 2.06176 D1 0.00223 0.00000 0.00000 0.00015 0.00015 0.00238 D2 3.13855 0.00000 0.00000 0.00015 0.00015 3.13870 D3 -3.13451 0.00000 0.00000 0.00020 0.00020 -3.13431 D4 0.00181 -0.00000 0.00000 0.00020 0.00020 0.00201 D5 0.00074 -0.00000 0.00000 -0.00028 -0.00028 0.00047 D6 -3.13639 -0.00000 0.00000 -0.00009 -0.00009 -3.13648 D7 3.13750 -0.00000 0.00000 -0.00033 -0.00033 3.13717 D8 0.00036 0.00000 0.00000 -0.00014 -0.00014 0.00022 D9 -0.00232 -0.00000 0.00000 0.00010 0.00010 -0.00222 D10 3.13437 -0.00000 0.00000 0.00019 0.00019 3.13456 D11 -3.13864 -0.00000 0.00000 0.00011 0.00011 -3.13853 D12 -0.00195 0.00000 0.00000 0.00020 0.00020 -0.00176 D13 -0.00056 0.00000 0.00000 -0.00024 -0.00024 -0.00080 D14 3.13643 0.00000 0.00000 -0.00001 -0.00001 3.13641 D15 -3.13726 -0.00000 0.00000 -0.00033 -0.00033 -3.13759 D16 -0.00027 -0.00000 0.00000 -0.00010 -0.00010 -0.00038 D17 0.00346 0.00000 0.00000 0.00012 0.00012 0.00358 D18 -3.11774 -0.00000 0.00000 0.00003 0.00003 -3.11771 D19 -3.13353 0.00000 0.00000 -0.00011 -0.00011 -3.13364 D20 0.02846 -0.00000 0.00000 -0.00021 -0.00021 0.02826 D21 -0.00355 -0.00000 0.00000 0.00014 0.00014 -0.00341 D22 3.13359 -0.00000 0.00000 -0.00005 -0.00005 3.13354 D23 3.11764 0.00000 0.00000 0.00025 0.00025 3.11788 D24 -0.02841 0.00000 0.00000 0.00006 0.00006 -0.02835 D25 1.55809 0.00000 0.00000 0.00703 0.00703 1.56511 D26 -2.59912 -0.00000 0.00000 0.00630 0.00630 -2.59282 D27 -0.56744 0.00000 0.00000 0.00650 0.00650 -0.56094 D28 -1.56260 -0.00000 0.00000 0.00692 0.00692 -1.55568 D29 0.56338 -0.00000 0.00000 0.00619 0.00619 0.56957 D30 2.59506 0.00000 0.00000 0.00639 0.00639 2.60145 D31 1.00899 -0.00000 0.00000 0.01618 0.01617 1.02515 D32 -1.02020 0.00000 0.00000 0.01525 0.01525 -1.00495 D33 3.14147 -0.00000 0.00000 -0.00007 -0.00006 3.14141 D34 -1.11355 -0.00000 0.00000 0.01497 0.01495 -1.09860 D35 3.14045 0.00000 0.00000 0.01403 0.01404 -3.12870 D36 1.01894 -0.00000 0.00000 -0.00129 -0.00127 1.01766 D37 3.13255 -0.00000 0.00000 0.01447 0.01446 -3.13618 D38 1.10336 0.00000 0.00000 0.01354 0.01354 1.11690 D39 -1.01815 -0.00000 0.00000 -0.00178 -0.00177 -1.01992 D40 -1.57883 0.00000 0.00000 0.13137 0.13135 -1.44748 D41 1.48818 0.00000 0.00000 0.12808 0.12807 1.61625 D42 0.49757 0.00000 0.00000 0.11576 0.11579 0.61336 D43 -2.71860 0.00000 0.00000 0.11247 0.11250 -2.60609 D44 2.63722 0.00000 0.00000 0.12035 0.12034 2.75755 D45 -0.57896 0.00000 0.00000 0.11707 0.11705 -0.46190 Item Value Threshold Converged? Maximum Force 0.000007 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.254884 0.001800 NO RMS Displacement 0.036677 0.001200 NO Predicted change in Energy=-9.867094D-07 ---------------------------- ! Non-Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3912 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3909 -DE/DX = 0.0 ! ! R3 R(1,16) 1.0838 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3911 -DE/DX = 0.0 ! ! R5 R(2,15) 1.0835 -DE/DX = 0.0 ! ! R6 R(3,4) 1.391 -DE/DX = 0.0 ! ! R7 R(3,14) 1.0838 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3961 -DE/DX = 0.0 ! ! R9 R(4,13) 1.0851 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3962 -DE/DX = 0.0 ! ! R11 R(5,8) 1.5115 -DE/DX = 0.0 ! ! R12 R(6,7) 1.0851 -DE/DX = 0.0 ! ! R13 R(8,9) 1.5661 -DE/DX = 0.0 ! ! R14 R(8,12) 1.0935 -DE/DX = 0.0 ! ! R15 R(8,17) 1.0937 -DE/DX = 0.0 ! ! R16 R(9,10) 1.0941 -DE/DX = 0.0 ! ! R17 R(9,11) 1.0931 -DE/DX = 0.0 ! ! R18 R(9,18) 1.5594 -DE/DX = 0.0 ! ! R19 R(18,19) 1.1945 -DE/DX = 0.0 ! ! R20 R(18,20) 1.1942 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.1471 -DE/DX = 0.0 ! ! A2 A(2,1,16) 120.067 -DE/DX = 0.0 ! ! A3 A(6,1,16) 119.7854 -DE/DX = 0.0 ! ! A4 A(1,2,3) 119.4889 -DE/DX = 0.0 ! ! A5 A(1,2,15) 120.2543 -DE/DX = 0.0 ! ! A6 A(3,2,15) 120.2561 -DE/DX = 0.0 ! ! A7 A(2,3,4) 120.1453 -DE/DX = 0.0 ! ! A8 A(2,3,14) 120.069 -DE/DX = 0.0 ! ! A9 A(4,3,14) 119.7851 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.9313 -DE/DX = 0.0 ! ! A11 A(3,4,13) 119.5973 -DE/DX = 0.0 ! ! A12 A(5,4,13) 119.471 -DE/DX = 0.0 ! ! A13 A(4,5,6) 118.3579 -DE/DX = 0.0 ! ! A14 A(4,5,8) 120.838 -DE/DX = 0.0 ! ! A15 A(6,5,8) 120.7938 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.9292 -DE/DX = 0.0 ! ! A17 A(1,6,7) 119.5964 -DE/DX = 0.0 ! ! A18 A(5,6,7) 119.4739 -DE/DX = 0.0 ! ! A19 A(5,8,9) 112.4067 -DE/DX = 0.0 ! ! A20 A(5,8,12) 109.3152 -DE/DX = 0.0 ! ! A21 A(5,8,17) 109.1636 -DE/DX = 0.0 ! ! A22 A(9,8,12) 109.4665 -DE/DX = 0.0 ! ! A23 A(9,8,17) 109.5863 -DE/DX = 0.0 ! ! A24 A(12,8,17) 106.7399 -DE/DX = 0.0 ! ! A25 A(8,9,10) 107.5632 -DE/DX = 0.0 ! ! A26 A(8,9,11) 107.9976 -DE/DX = 0.0 ! ! A27 A(8,9,18) 107.2373 -DE/DX = 0.0 ! ! A28 A(10,9,11) 107.9838 -DE/DX = 0.0 ! ! A29 A(10,9,18) 112.5191 -DE/DX = 0.0 ! ! A30 A(11,9,18) 113.3017 -DE/DX = 0.0 ! ! A31 A(9,18,19) 120.4775 -DE/DX = 0.0 ! ! A32 A(9,18,20) 121.2469 -DE/DX = 0.0 ! ! A33 A(19,18,20) 118.1304 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.1363 -DE/DX = 0.0 ! ! D2 D(6,1,2,15) 179.8341 -DE/DX = 0.0 ! ! D3 D(16,1,2,3) -179.5826 -DE/DX = 0.0 ! ! D4 D(16,1,2,15) 0.1152 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.0268 -DE/DX = 0.0 ! ! D6 D(2,1,6,7) -179.707 -DE/DX = 0.0 ! ! D7 D(16,1,6,5) 179.7465 -DE/DX = 0.0 ! ! D8 D(16,1,6,7) 0.0128 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -0.1269 -DE/DX = 0.0 ! ! D10 D(1,2,3,14) 179.5972 -DE/DX = 0.0 ! ! D11 D(15,2,3,4) -179.8247 -DE/DX = 0.0 ! ! D12 D(15,2,3,14) -0.1006 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -0.0458 -DE/DX = 0.0 ! ! D14 D(2,3,4,13) 179.7033 -DE/DX = 0.0 ! ! D15 D(14,3,4,5) -179.7707 -DE/DX = 0.0 ! ! D16 D(14,3,4,13) -0.0216 -DE/DX = 0.0 ! ! D17 D(3,4,5,6) 0.205 -DE/DX = 0.0 ! ! D18 D(3,4,5,8) -178.6316 -DE/DX = 0.0 ! ! D19 D(13,4,5,6) -179.5444 -DE/DX = 0.0 ! ! D20 D(13,4,5,8) 1.619 -DE/DX = 0.0 ! ! D21 D(4,5,6,1) -0.1955 -DE/DX = 0.0 ! ! D22 D(4,5,6,7) 179.5385 -DE/DX = 0.0 ! ! D23 D(8,5,6,1) 178.6416 -DE/DX = 0.0 ! ! D24 D(8,5,6,7) -1.6243 -DE/DX = 0.0 ! ! D25 D(4,5,8,9) 89.6744 -DE/DX = 0.0 ! ! D26 D(4,5,8,12) -148.5576 -DE/DX = 0.0 ! ! D27 D(4,5,8,17) -32.1395 -DE/DX = 0.0 ! ! D28 D(6,5,8,9) -89.1338 -DE/DX = 0.0 ! ! D29 D(6,5,8,12) 32.6342 -DE/DX = 0.0 ! ! D30 D(6,5,8,17) 149.0523 -DE/DX = 0.0 ! ! D31 D(5,8,9,10) 58.737 -DE/DX = 0.0 ! ! D32 D(5,8,9,11) -57.5796 -DE/DX = 0.0 ! ! D33 D(5,8,9,18) 179.9897 -DE/DX = 0.0 ! ! D34 D(12,8,9,10) -62.9449 -DE/DX = 0.0 ! ! D35 D(12,8,9,11) -179.2615 -DE/DX = 0.0 ! ! D36 D(12,8,9,18) 58.3078 -DE/DX = 0.0 ! ! D37 D(17,8,9,10) -179.6898 -DE/DX = 0.0 ! ! D38 D(17,8,9,11) 63.9936 -DE/DX = 0.0 ! ! D39 D(17,8,9,18) -58.4372 -DE/DX = 0.0 ! ! D40 D(8,9,18,19) -82.9344 -DE/DX = 0.0 ! ! D41 D(8,9,18,20) 92.6044 -DE/DX = 0.0 ! ! D42 D(10,9,18,19) 35.1431 -DE/DX = 0.0 ! ! D43 D(10,9,18,20) -149.3181 -DE/DX = 0.0 ! ! D44 D(11,9,18,19) 157.9962 -DE/DX = 0.0 ! ! D45 D(11,9,18,20) -26.4651 -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 0.183908D+00 0.467449D+00 0.155924D+01 x -0.156596D+00 -0.398027D+00 -0.132768D+01 y 0.910851D-02 0.231515D-01 0.772251D-01 z 0.960055D-01 0.244022D+00 0.813969D+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 0.108768D+03 0.161178D+02 0.179335D+02 aniso 0.626710D+02 0.928689D+01 0.103331D+02 xx 0.134210D+03 0.198879D+02 0.221282D+02 yx -0.982248D+01 -0.145554D+01 -0.161951D+01 yy 0.746975D+02 0.110690D+02 0.123159D+02 zx -0.152830D+02 -0.226471D+01 -0.251983D+01 zy 0.615545D+01 0.912143D+00 0.101490D+01 zz 0.117397D+03 0.173965D+02 0.193562D+02 ---------------------------------------------------------------------- Dipole orientation: 6 0.01243233 0.03170085 -0.01861632 6 2.26198470 -0.04851939 1.33931486 6 4.55201743 -0.08594105 0.04869749 6 4.58694993 -0.04861781 -2.57924798 6 2.34260978 0.02530272 -3.96454723 6 0.05746230 0.06897538 -2.64649394 1 -1.70706390 0.14084570 -3.68868904 6 2.38508672 0.00720847 -6.82054633 6 2.33683395 -2.73389007 -7.93307944 1 0.63923695 -3.67677017 -7.22663474 1 3.98105822 -3.74255214 -7.18920177 1 0.76167712 1.07067941 -7.53126077 1 6.38298307 -0.06908538 -3.56858114 1 6.31558286 -0.13561780 1.08908593 1 2.23101207 -0.07228058 3.38639378 1 -1.78143016 0.07396090 0.96895475 1 4.07709503 0.99068468 -7.48418824 5 2.38617328 -2.49978344 -10.87047097 1 0.47317625 -2.37701214 -12.06163362 1 4.34325769 -2.29443087 -11.97616774 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.183908D+00 0.467449D+00 0.155924D+01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.183908D+00 0.467449D+00 0.155924D+01 Dipole polarizability, Alpha (dipole orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.108768D+03 0.161178D+02 0.179335D+02 aniso 0.626710D+02 0.928689D+01 0.103331D+02 xx 0.108351D+03 0.160560D+02 0.178647D+02 yx -0.819794D+00 -0.121481D+00 -0.135166D+00 yy 0.737377D+02 0.109268D+02 0.121577D+02 zx -0.326219D+00 -0.483407D-01 -0.537862D-01 zy 0.815617D+01 0.120862D+01 0.134477D+01 zz 0.144216D+03 0.213706D+02 0.237780D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-4\Freq\RB3LYP\6-311+G(2d,p)\C8H11B1\ESSELMAN\02-Sep -2026\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+ G(2d,p) Freq\\C8H11B Markovnikov BH3 styrene product\\0,1\C,0.01229808 83,0.016442709,-0.0003716567\C,0.0226017378,0.0426337518,1.3904757367\ C,1.2381551648,0.0226146706,2.0667910428\C,2.4325038469,-0.0260295793, 1.355594168\C,2.4358838629,-0.0561897733,-0.0402998673\C,1.2094134775, 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00000233,-0.00000401,-0.00000073,-0.00000218,-0.00000507,0.00000260,0. 00000044\\\@ The archive entry for this job was punched. ADAM SMITH SAID, "THE REAL PRICE OF ANYTHING IS THE TOIL AND TROUBLE OF ACQUIRING IT." BUT IN ALL UNDERTAKINGS WITH NATURE WE SHOULD FIRST READ CAREFULLY THE SMALL PRINT IN THE CONTRACT. THIS MIGHT DISCLOSE THAT THE REAL PRICE IS TO BE PAID BY THOSE WHO INHERIT THE DEPLETION AND DESPOILATION THAT FOLLOWS. -- E. R. HARRISON IN "COSMOLOGY" (1980) Job cpu time: 0 days 0 hours 53 minutes 8.1 seconds. Elapsed time: 0 days 0 hours 3 minutes 20.9 seconds. File lengths (MBytes): RWF= 158 Int= 0 D2E= 0 Chk= 9 Scr= 1 Normal termination of Gaussian 16 at Wed Sep 2 04:38:36 2026.