Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 3336. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on 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 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 18-Oct-2014 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\kn812\Desktop\LAB YEAR 3\COMPUTATIONAL\MINIPROJ\Borata benzene\New folder\KN_boratabenzene_opt631.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=tight ub3lyp/6-31g(d,p) geom=connectivity integral=grid=ultrafin e ---------------------------------------------------------------------- 1/7=10,14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5,116=2/1,2,3; 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; 1/7=10,14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5,116=2/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/7=10,14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; -------------------------------------- Boratabenzene 6-31G Optimisation (d,p) -------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 2 C -1.31517 0.70484 -0.00003 C -1.24872 -0.67183 0.00001 C -0.00007 -1.3505 0.00002 C 1.24867 -0.67191 0.00001 C 1.31523 0.70474 -0.00003 H -2.3001 1.16821 -0.0001 H -2.15121 -1.27744 -0.00002 H -0.00008 -2.43612 0.00004 H 2.15109 -1.27762 -0.00002 H 2.30019 1.16805 -0.0001 B 0.00006 1.52779 0.00002 H 0.00011 2.72392 0.00023 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3783 estimate D2E/DX2 ! ! R2 R(1,6) 1.0885 estimate D2E/DX2 ! ! R3 R(1,11) 1.5515 estimate D2E/DX2 ! ! R4 R(2,3) 1.4212 estimate D2E/DX2 ! ! R5 R(2,7) 1.0869 estimate D2E/DX2 ! ! R6 R(3,4) 1.4212 estimate D2E/DX2 ! ! R7 R(3,8) 1.0856 estimate D2E/DX2 ! ! R8 R(4,5) 1.3783 estimate D2E/DX2 ! ! R9 R(4,9) 1.0869 estimate D2E/DX2 ! ! R10 R(5,10) 1.0885 estimate D2E/DX2 ! ! R11 R(5,11) 1.5515 estimate D2E/DX2 ! ! R12 R(11,12) 1.1961 estimate D2E/DX2 ! ! A1 A(2,1,6) 117.9585 estimate D2E/DX2 ! ! A2 A(2,1,11) 119.2714 estimate D2E/DX2 ! ! A3 A(6,1,11) 122.7701 estimate D2E/DX2 ! ! A4 A(1,2,3) 121.2886 estimate D2E/DX2 ! ! A5 A(1,2,7) 121.1 estimate D2E/DX2 ! ! A6 A(3,2,7) 117.6114 estimate D2E/DX2 ! ! A7 A(2,3,4) 122.954 estimate D2E/DX2 ! ! A8 A(2,3,8) 118.5242 estimate D2E/DX2 ! ! A9 A(4,3,8) 118.5217 estimate D2E/DX2 ! ! A10 A(3,4,5) 121.2888 estimate D2E/DX2 ! ! A11 A(3,4,9) 117.6093 estimate D2E/DX2 ! ! A12 A(5,4,9) 121.1019 estimate D2E/DX2 ! ! A13 A(4,5,10) 117.9597 estimate D2E/DX2 ! ! A14 A(4,5,11) 119.2711 estimate D2E/DX2 ! ! A15 A(10,5,11) 122.7693 estimate D2E/DX2 ! ! A16 A(1,11,5) 115.9262 estimate D2E/DX2 ! ! A17 A(1,11,12) 122.0371 estimate D2E/DX2 ! ! A18 A(5,11,12) 122.0367 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 179.9964 estimate D2E/DX2 ! ! D2 D(6,1,2,7) -0.0001 estimate D2E/DX2 ! ! D3 D(11,1,2,3) -0.004 estimate D2E/DX2 ! ! D4 D(11,1,2,7) 179.9995 estimate D2E/DX2 ! ! D5 D(2,1,11,5) 0.0066 estimate D2E/DX2 ! ! D6 D(2,1,11,12) -179.9866 estimate D2E/DX2 ! ! D7 D(6,1,11,5) -179.9938 estimate D2E/DX2 ! ! D8 D(6,1,11,12) 0.013 estimate D2E/DX2 ! ! D9 D(1,2,3,4) 0.0009 estimate D2E/DX2 ! ! D10 D(1,2,3,8) -179.9992 estimate D2E/DX2 ! ! D11 D(7,2,3,4) 179.9975 estimate D2E/DX2 ! ! D12 D(7,2,3,8) -0.0026 estimate D2E/DX2 ! ! D13 D(2,3,4,5) -0.0007 estimate D2E/DX2 ! ! D14 D(2,3,4,9) -179.998 estimate D2E/DX2 ! ! D15 D(8,3,4,5) 179.9994 estimate D2E/DX2 ! ! D16 D(8,3,4,9) 0.0021 estimate D2E/DX2 ! ! D17 D(3,4,5,10) -179.9966 estimate D2E/DX2 ! ! D18 D(3,4,5,11) 0.0036 estimate D2E/DX2 ! ! D19 D(9,4,5,10) 0.0006 estimate D2E/DX2 ! ! D20 D(9,4,5,11) -179.9992 estimate D2E/DX2 ! ! D21 D(4,5,11,1) -0.0064 estimate D2E/DX2 ! ! D22 D(4,5,11,12) 179.9867 estimate D2E/DX2 ! ! D23 D(10,5,11,1) 179.9939 estimate D2E/DX2 ! ! D24 D(10,5,11,12) -0.013 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 64 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.315166 0.704840 -0.000033 2 6 0 -1.248716 -0.671829 0.000010 3 6 0 -0.000065 -1.350502 0.000021 4 6 0 1.248671 -0.671907 0.000007 5 6 0 1.315229 0.704737 -0.000032 6 1 0 -2.300104 1.168213 -0.000100 7 1 0 -2.151205 -1.277440 -0.000020 8 1 0 -0.000083 -2.436124 0.000042 9 1 0 2.151091 -1.277620 -0.000017 10 1 0 2.300194 1.168052 -0.000098 11 5 0 0.000057 1.527794 0.000024 12 1 0 0.000105 2.723920 0.000228 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.378272 0.000000 3 C 2.440066 1.421171 0.000000 4 C 2.910102 2.497387 1.421208 0.000000 5 C 2.630395 2.910111 2.440083 1.378252 0.000000 6 H 1.088493 2.119238 3.410880 3.997480 3.644920 7 H 2.151371 1.086854 2.152380 3.453379 3.993143 8 H 3.405158 2.161440 1.085622 2.161446 3.405151 9 H 3.993130 3.453356 2.152390 1.086853 2.151373 10 H 3.644913 3.997490 3.410910 2.119233 1.088493 11 B 1.551472 2.529382 2.878296 2.529372 1.551483 12 H 2.409693 3.618102 4.074422 3.618088 2.409699 6 7 8 9 10 6 H 0.000000 7 H 2.450182 0.000000 8 H 4.275669 2.443333 0.000000 9 H 5.078901 4.302296 2.443293 0.000000 10 H 4.600298 5.078916 4.275671 2.450213 0.000000 11 B 2.328098 3.535147 3.963918 3.535151 2.328099 12 H 2.776902 4.543018 5.160044 4.543024 2.776893 11 12 11 B 0.000000 12 H 1.196126 0.000000 Stoichiometry C5H6B(2) Framework group C1[X(C5H6B)] Deg. of freedom 30 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.315167 -0.704839 -0.000033 2 6 0 1.248715 0.671830 0.000010 3 6 0 0.000064 1.350502 0.000021 4 6 0 -1.248672 0.671906 0.000007 5 6 0 -1.315228 -0.704738 -0.000032 6 1 0 2.300105 -1.168211 -0.000100 7 1 0 2.151204 1.277442 -0.000020 8 1 0 0.000081 2.436124 0.000042 9 1 0 -2.151092 1.277618 -0.000017 10 1 0 -2.300193 -1.168054 -0.000098 11 5 0 -0.000055 -1.527794 0.000024 12 1 0 -0.000102 -2.723920 0.000228 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6272157 5.1086062 2.6776924 Standard basis: 6-31G(d,p) (6D, 7F) There are 120 symmetry adapted cartesian basis functions of A symmetry. There are 120 symmetry adapted basis functions of A symmetry. 120 basis functions, 210 primitive gaussians, 120 cartesian basis functions 21 alpha electrons 20 beta electrons nuclear repulsion energy 187.5824344914 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 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= 120 RedAO= T EigKep= 1.03D-03 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 ExpMin= 1.27D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+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. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 Keep R1 and R2 ints in memory in canonical form, NReq=53724602. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(UB3LYP) = -218.956056553 A.U. after 18 cycles NFock= 18 Conv=0.36D-08 -V/T= 2.0100 = 0.0000 = 0.0000 = 0.5000 = 0.7760 S= 0.5129 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7760, after 0.7504 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Alpha Orbitals: Occupied (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) Beta Orbitals: Occupied (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) The electronic state is 2-A. Alpha occ. eigenvalues -- -10.22012 -10.19747 -10.19746 -10.17922 -10.17921 Alpha occ. eigenvalues -- -6.72490 -0.83159 -0.74515 -0.69000 -0.58564 Alpha occ. eigenvalues -- -0.53947 -0.50670 -0.42596 -0.42418 -0.41474 Alpha occ. eigenvalues -- -0.38452 -0.36086 -0.31151 -0.30610 -0.26250 Alpha occ. eigenvalues -- -0.22839 Alpha virt. eigenvalues -- -0.00497 -0.00224 0.08981 0.14004 0.14056 Alpha virt. eigenvalues -- 0.15440 0.17135 0.18262 0.21264 0.25382 Alpha virt. eigenvalues -- 0.27607 0.30335 0.30606 0.40995 0.41298 Alpha virt. eigenvalues -- 0.45809 0.47776 0.53462 0.54637 0.56839 Alpha virt. eigenvalues -- 0.57743 0.58071 0.59163 0.60555 0.60916 Alpha virt. eigenvalues -- 0.63664 0.65882 0.72675 0.78776 0.81231 Alpha virt. eigenvalues -- 0.82788 0.84126 0.84524 0.84964 0.91607 Alpha virt. eigenvalues -- 0.92825 0.95349 0.98535 1.04870 1.07539 Alpha virt. eigenvalues -- 1.07961 1.15421 1.16867 1.17931 1.28869 Alpha virt. eigenvalues -- 1.33718 1.34613 1.39595 1.40291 1.41047 Alpha virt. eigenvalues -- 1.54246 1.58488 1.61932 1.79308 1.83568 Alpha virt. eigenvalues -- 1.83801 1.86213 1.89307 1.90016 1.93250 Alpha virt. eigenvalues -- 1.96491 1.97951 2.06426 2.11097 2.22941 Alpha virt. eigenvalues -- 2.25355 2.28713 2.29442 2.33067 2.33691 Alpha virt. eigenvalues -- 2.38699 2.39238 2.40471 2.44140 2.45811 Alpha virt. eigenvalues -- 2.47830 2.51770 2.54571 2.55697 2.60272 Alpha virt. eigenvalues -- 2.66976 2.71067 2.71305 2.92045 2.98994 Alpha virt. eigenvalues -- 3.02567 3.13359 3.23587 3.23768 3.29861 Alpha virt. eigenvalues -- 3.40043 3.48479 3.62557 3.84366 4.14683 Alpha virt. eigenvalues -- 4.20445 4.36280 4.45737 4.71728 Beta occ. eigenvalues -- -10.21361 -10.19936 -10.19935 -10.17553 -10.17553 Beta occ. eigenvalues -- -6.72281 -0.82380 -0.74252 -0.67414 -0.57949 Beta occ. eigenvalues -- -0.53450 -0.50268 -0.42345 -0.42110 -0.41087 Beta occ. eigenvalues -- -0.38049 -0.33685 -0.30923 -0.30111 -0.25264 Beta virt. eigenvalues -- -0.13971 0.01343 0.02599 0.09136 0.14017 Beta virt. eigenvalues -- 0.15846 0.16275 0.17374 0.18539 0.22163 Beta virt. eigenvalues -- 0.25620 0.28053 0.30500 0.31155 0.41388 Beta virt. eigenvalues -- 0.41601 0.47445 0.48109 0.53873 0.55871 Beta virt. eigenvalues -- 0.57156 0.58534 0.58886 0.59605 0.60620 Beta virt. eigenvalues -- 0.61595 0.65792 0.66793 0.73747 0.79160 Beta virt. eigenvalues -- 0.81569 0.82730 0.84440 0.84779 0.85191 Beta virt. eigenvalues -- 0.92036 0.92956 0.95623 0.98720 1.05611 Beta virt. eigenvalues -- 1.07736 1.08333 1.17200 1.18296 1.18517 Beta virt. eigenvalues -- 1.29460 1.34560 1.35973 1.39877 1.40838 Beta virt. eigenvalues -- 1.42162 1.55566 1.58906 1.63158 1.79743 Beta virt. eigenvalues -- 1.83874 1.85193 1.86882 1.90245 1.90273 Beta virt. eigenvalues -- 1.94410 1.97208 1.98500 2.06566 2.13009 Beta virt. eigenvalues -- 2.23778 2.25868 2.29342 2.29801 2.33405 Beta virt. eigenvalues -- 2.34012 2.39124 2.39144 2.40626 2.45282 Beta virt. eigenvalues -- 2.45814 2.48129 2.52636 2.54755 2.56760 Beta virt. eigenvalues -- 2.60737 2.67447 2.71360 2.71902 2.92140 Beta virt. eigenvalues -- 2.99269 3.02810 3.13456 3.23623 3.23847 Beta virt. eigenvalues -- 3.30000 3.40318 3.48557 3.63245 3.84601 Beta virt. eigenvalues -- 4.15467 4.20567 4.37144 4.46262 4.72363 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.868467 0.577365 -0.034474 -0.023469 -0.022326 0.357324 2 C 0.577365 4.821166 0.487478 -0.047750 -0.023469 -0.034395 3 C -0.034474 0.487478 4.936967 0.487453 -0.034473 0.006599 4 C -0.023469 -0.047750 0.487453 4.821166 0.577387 0.000392 5 C -0.022326 -0.023469 -0.034473 0.577387 4.868456 0.002409 6 H 0.357324 -0.034395 0.006599 0.000392 0.002409 0.641266 7 H -0.042161 0.365596 -0.053783 0.005175 -0.000020 -0.010352 8 H 0.005049 -0.042405 0.367742 -0.042405 0.005049 -0.000194 9 H -0.000020 0.005175 -0.053783 0.365595 -0.042160 0.000011 10 H 0.002409 0.000392 0.006599 -0.034395 0.357325 -0.000076 11 B 0.472017 -0.025517 -0.055304 -0.025515 0.472012 -0.044275 12 H -0.024829 0.001252 0.001045 0.001251 -0.024829 -0.001649 7 8 9 10 11 12 1 C -0.042161 0.005049 -0.000020 0.002409 0.472017 -0.024829 2 C 0.365596 -0.042405 0.005175 0.000392 -0.025517 0.001252 3 C -0.053783 0.367742 -0.053783 0.006599 -0.055304 0.001045 4 C 0.005175 -0.042405 0.365595 -0.034395 -0.025515 0.001251 5 C -0.000020 0.005049 -0.042160 0.357325 0.472012 -0.024829 6 H -0.010352 -0.000194 0.000011 -0.000076 -0.044275 -0.001649 7 H 0.648001 -0.006570 -0.000147 0.000011 0.006746 -0.000129 8 H -0.006570 0.621271 -0.006570 -0.000194 0.000499 0.000007 9 H -0.000147 -0.006570 0.648004 -0.010352 0.006746 -0.000129 10 H 0.000011 -0.000194 -0.010352 0.641267 -0.044275 -0.001649 11 B 0.006746 0.000499 0.006746 -0.044275 3.721306 0.374052 12 H -0.000129 0.000007 -0.000129 -0.001649 0.374052 0.754427 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C 0.291441 -0.018530 -0.013912 -0.000513 -0.000518 0.002349 2 C -0.018530 -0.158783 0.013407 0.000477 -0.000512 0.000578 3 C -0.013912 0.013407 0.511416 0.013408 -0.013910 -0.000023 4 C -0.000513 0.000477 0.013408 -0.158756 -0.018530 -0.000067 5 C -0.000518 -0.000512 -0.013910 -0.018530 0.291356 0.000070 6 H 0.002349 0.000578 -0.000023 -0.000067 0.000070 -0.018019 7 H -0.000064 0.001393 -0.000478 0.000030 -0.000046 0.000330 8 H -0.000090 0.000454 0.002282 0.000454 -0.000090 0.000006 9 H -0.000046 0.000030 -0.000478 0.001393 -0.000064 -0.000001 10 H 0.000070 -0.000067 -0.000023 0.000578 0.002349 0.000003 11 B 0.049518 -0.004884 -0.010681 -0.004884 0.049510 0.000166 12 H -0.000572 0.000024 -0.000037 0.000024 -0.000572 0.000060 7 8 9 10 11 12 1 C -0.000064 -0.000090 -0.000046 0.000070 0.049518 -0.000572 2 C 0.001393 0.000454 0.000030 -0.000067 -0.004884 0.000024 3 C -0.000478 0.002282 -0.000478 -0.000023 -0.010681 -0.000037 4 C 0.000030 0.000454 0.001393 0.000578 -0.004884 0.000024 5 C -0.000046 -0.000090 -0.000064 0.002349 0.049510 -0.000572 6 H 0.000330 0.000006 -0.000001 0.000003 0.000166 0.000060 7 H 0.003403 0.000173 -0.000001 -0.000001 0.000069 0.000003 8 H 0.000173 -0.026184 0.000173 0.000006 -0.000010 0.000000 9 H -0.000001 0.000173 0.003402 0.000330 0.000069 0.000003 10 H -0.000001 0.000006 0.000330 -0.018015 0.000166 0.000060 11 B 0.000069 -0.000010 0.000069 0.000166 0.185344 0.005409 12 H 0.000003 0.000000 0.000003 0.000060 0.005409 -0.018241 Mulliken charges and spin densities: 1 2 1 C -0.135352 0.309131 2 C -0.084887 -0.166413 3 C -0.062066 0.500972 4 C -0.084885 -0.166384 5 C -0.135359 0.309042 6 H 0.082940 -0.014548 7 H 0.087631 0.004811 8 H 0.098723 -0.022827 9 H 0.087630 0.004810 10 H 0.082939 -0.014544 11 B 0.141507 0.269791 12 H -0.078821 -0.013840 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 C -0.052412 0.294583 2 C 0.002745 -0.161602 3 C 0.036656 0.478145 4 C 0.002745 -0.161574 5 C -0.052421 0.294497 11 B 0.062686 0.255951 Electronic spatial extent (au): = 480.6719 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0001 Y= 1.7319 Z= -0.0002 Tot= 1.7319 Quadrupole moment (field-independent basis, Debye-Ang): XX= -32.3985 YY= -35.5473 ZZ= -37.5260 XY= -0.0002 XZ= 0.0000 YZ= 0.0005 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.7588 YY= -0.3900 ZZ= -2.3687 XY= -0.0002 XZ= 0.0000 YZ= 0.0005 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0008 YYY= 21.6964 ZZZ= -0.0002 XYY= 0.0004 XXY= 2.5665 XXZ= -0.0008 XZZ= 0.0001 YZZ= 1.0909 YYZ= -0.0011 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -301.6536 YYYY= -333.9204 ZZZZ= -39.3520 XXXY= -0.0006 XXXZ= -0.0001 YYYX= -0.0020 YYYZ= 0.0032 ZZZX= 0.0000 ZZZY= 0.0007 XXYY= -100.9965 XXZZ= -65.9098 YYZZ= -61.7625 XXYZ= 0.0007 YYXZ= 0.0000 ZZXY= -0.0001 N-N= 1.875824344914D+02 E-N=-8.813341081200D+02 KE= 2.167926062213D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) 0.02418 27.18846 9.70152 9.06909 2 C(13) -0.02448 -27.51800 -9.81911 -9.17902 3 C(13) 0.05185 58.29196 20.80002 19.44411 4 C(13) -0.02447 -27.51405 -9.81770 -9.17770 5 C(13) 0.02418 27.17919 9.69821 9.06600 6 H(1) -0.00454 -20.27996 -7.23639 -6.76467 7 H(1) 0.00153 6.82592 2.43566 2.27688 8 H(1) -0.00732 -32.73437 -11.68044 -10.91901 9 H(1) 0.00153 6.82433 2.43509 2.27635 10 H(1) -0.00454 -20.27479 -7.23455 -6.76294 11 B(11) 0.00948 13.59557 4.85124 4.53499 12 H(1) -0.00328 -14.66594 -5.23317 -4.89203 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.143265 -0.155786 0.299051 2 Atom 0.056013 0.064611 -0.120624 3 Atom -0.255922 -0.239094 0.495016 4 Atom 0.056003 0.064597 -0.120601 5 Atom -0.143221 -0.155744 0.298965 6 Atom 0.020802 -0.017799 -0.003003 7 Atom 0.005267 0.001237 -0.006504 8 Atom -0.034531 0.036572 -0.002041 9 Atom 0.005269 0.001234 -0.006504 10 Atom 0.020800 -0.017797 -0.003003 11 Atom -0.057456 -0.067117 0.124573 12 Atom -0.012471 0.016108 -0.003636 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.002756 0.000010 -0.000040 2 Atom -0.005952 -0.000004 -0.000003 3 Atom 0.000001 -0.000002 -0.000004 4 Atom 0.005951 0.000004 -0.000003 5 Atom 0.002755 -0.000010 -0.000039 6 Atom -0.013849 -0.000003 0.000001 7 Atom -0.004081 0.000000 0.000000 8 Atom 0.000001 0.000000 0.000000 9 Atom 0.004080 0.000000 0.000000 10 Atom 0.013842 0.000003 0.000001 11 Atom 0.000002 0.000000 0.000044 12 Atom 0.000002 0.000000 -0.000007 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.1564 -20.983 -7.487 -6.999 0.2059 0.9786 0.0001 1 C(13) Bbb -0.1427 -19.147 -6.832 -6.387 0.9786 -0.2059 0.0000 Bcc 0.2991 40.130 14.319 13.386 0.0000 -0.0001 1.0000 Baa -0.1206 -16.187 -5.776 -5.399 0.0000 0.0000 1.0000 2 C(13) Bbb 0.0530 7.108 2.536 2.371 0.8904 0.4553 0.0000 Bcc 0.0677 9.079 3.239 3.028 -0.4553 0.8904 0.0000 Baa -0.2559 -34.342 -12.254 -11.455 1.0000 -0.0001 0.0000 3 C(13) Bbb -0.2391 -32.084 -11.448 -10.702 0.0001 1.0000 0.0000 Bcc 0.4950 66.426 23.703 22.157 0.0000 0.0000 1.0000 Baa -0.1206 -16.183 -5.775 -5.398 0.0000 0.0000 1.0000 4 C(13) Bbb 0.0530 7.107 2.536 2.371 0.8903 -0.4553 0.0000 Bcc 0.0676 9.077 3.239 3.028 0.4553 0.8903 0.0000 Baa -0.1563 -20.977 -7.485 -6.997 -0.2058 0.9786 0.0001 5 C(13) Bbb -0.1426 -19.141 -6.830 -6.385 0.9786 0.2058 0.0000 Bcc 0.2990 40.118 14.315 13.382 0.0000 -0.0001 1.0000 Baa -0.0223 -11.873 -4.237 -3.960 0.3062 0.9520 0.0000 6 H(1) Bbb -0.0030 -1.602 -0.572 -0.534 0.0001 -0.0001 1.0000 Bcc 0.0253 13.475 4.808 4.495 0.9520 -0.3062 -0.0001 Baa -0.0065 -3.470 -1.238 -1.158 0.0000 0.0000 1.0000 7 H(1) Bbb -0.0013 -0.693 -0.247 -0.231 0.5279 0.8493 0.0001 Bcc 0.0078 4.163 1.486 1.389 0.8493 -0.5279 0.0000 Baa -0.0345 -18.424 -6.574 -6.146 1.0000 0.0000 0.0000 8 H(1) Bbb -0.0020 -1.089 -0.389 -0.363 0.0000 0.0000 1.0000 Bcc 0.0366 19.513 6.963 6.509 0.0000 1.0000 0.0000 Baa -0.0065 -3.470 -1.238 -1.158 0.0000 0.0000 1.0000 9 H(1) Bbb -0.0013 -0.693 -0.247 -0.231 -0.5276 0.8495 0.0001 Bcc 0.0078 4.164 1.486 1.389 0.8495 0.5276 0.0000 Baa -0.0222 -11.870 -4.236 -3.960 -0.3061 0.9520 0.0000 10 H(1) Bbb -0.0030 -1.602 -0.572 -0.534 -0.0001 -0.0001 1.0000 Bcc 0.0253 13.473 4.807 4.494 0.9520 0.3061 0.0001 Baa -0.0671 -11.491 -4.100 -3.833 -0.0002 1.0000 -0.0002 11 B(11) Bbb -0.0575 -9.837 -3.510 -3.281 1.0000 0.0002 0.0000 Bcc 0.1246 21.329 7.611 7.115 0.0000 0.0002 1.0000 Baa -0.0125 -6.654 -2.374 -2.220 1.0000 -0.0001 0.0000 12 H(1) Bbb -0.0036 -1.940 -0.692 -0.647 0.0000 0.0003 1.0000 Bcc 0.0161 8.594 3.067 2.867 0.0001 1.0000 -0.0003 --------------------------------------------------------------------------------- Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002452363 -0.001337601 -0.000001075 2 6 0.000307995 0.001701622 -0.000004559 3 6 0.000016057 0.003159621 0.000003935 4 6 -0.000324653 0.001684322 -0.000003569 5 6 -0.002456476 -0.001325659 -0.000001483 6 1 -0.000378679 -0.000311881 0.000001809 7 1 -0.000916267 -0.001059478 0.000001251 8 1 -0.000001724 -0.001291829 -0.000000687 9 1 0.000917945 -0.001057620 0.000000855 10 1 0.000379364 -0.000312952 0.000001876 11 5 0.000004292 0.000468642 0.000004976 12 1 -0.000000217 -0.000317188 -0.000003330 ------------------------------------------------------------------- Cartesian Forces: Max 0.003159621 RMS 0.001026131 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001625287 RMS 0.000591772 Search for a local minimum. Step number 1 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00614 0.00971 0.01343 0.01494 0.01808 Eigenvalues --- 0.01888 0.01965 0.02116 0.02157 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.22000 0.22000 0.22000 0.24950 0.27008 Eigenvalues --- 0.27326 0.34987 0.34987 0.35179 0.35179 Eigenvalues --- 0.35324 0.40539 0.41510 0.46801 0.49416 RFO step: Lambda=-6.10061742D-05 EMin= 6.14299000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00194598 RMS(Int)= 0.00000263 Iteration 2 RMS(Cart)= 0.00000337 RMS(Int)= 0.00000016 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000016 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60456 -0.00163 0.00000 -0.00329 -0.00329 2.60126 R2 2.05695 0.00021 0.00000 0.00060 0.00060 2.05755 R3 2.93186 -0.00076 0.00000 -0.00263 -0.00263 2.92922 R4 2.68562 -0.00091 0.00000 -0.00222 -0.00222 2.68340 R5 2.05386 0.00135 0.00000 0.00384 0.00384 2.05770 R6 2.68569 -0.00092 0.00000 -0.00226 -0.00226 2.68344 R7 2.05153 0.00129 0.00000 0.00366 0.00366 2.05518 R8 2.60452 -0.00162 0.00000 -0.00328 -0.00328 2.60124 R9 2.05386 0.00135 0.00000 0.00384 0.00384 2.05770 R10 2.05695 0.00021 0.00000 0.00060 0.00060 2.05755 R11 2.93188 -0.00076 0.00000 -0.00265 -0.00265 2.92923 R12 2.26035 -0.00032 0.00000 -0.00127 -0.00127 2.25908 A1 2.05876 -0.00079 0.00000 -0.00442 -0.00442 2.05434 A2 2.08168 0.00066 0.00000 0.00315 0.00315 2.08483 A3 2.14274 0.00012 0.00000 0.00127 0.00127 2.14402 A4 2.11689 -0.00062 0.00000 -0.00295 -0.00295 2.11394 A5 2.11359 0.00069 0.00000 0.00384 0.00384 2.11744 A6 2.05271 -0.00007 0.00000 -0.00089 -0.00089 2.05181 A7 2.14595 0.00065 0.00000 0.00266 0.00266 2.14861 A8 2.06864 -0.00033 0.00000 -0.00134 -0.00134 2.06730 A9 2.06859 -0.00032 0.00000 -0.00132 -0.00132 2.06728 A10 2.11689 -0.00062 0.00000 -0.00295 -0.00295 2.11394 A11 2.05267 -0.00007 0.00000 -0.00088 -0.00088 2.05179 A12 2.11363 0.00068 0.00000 0.00383 0.00383 2.11745 A13 2.05878 -0.00079 0.00000 -0.00443 -0.00443 2.05435 A14 2.08167 0.00066 0.00000 0.00315 0.00315 2.08482 A15 2.14273 0.00013 0.00000 0.00128 0.00128 2.14401 A16 2.02329 -0.00074 0.00000 -0.00307 -0.00307 2.02023 A17 2.12995 0.00037 0.00000 0.00153 0.00153 2.13148 A18 2.12994 0.00037 0.00000 0.00154 0.00154 2.13148 D1 3.14153 0.00000 0.00000 0.00006 0.00006 3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 D3 -0.00007 0.00000 0.00000 0.00002 0.00002 -0.00005 D4 3.14158 0.00000 0.00000 -0.00004 -0.00004 3.14154 D5 0.00011 0.00000 0.00000 0.00000 0.00000 0.00011 D6 -3.14136 0.00000 0.00000 -0.00023 -0.00023 3.14159 D7 -3.14149 0.00000 0.00000 -0.00004 -0.00004 -3.14152 D8 0.00023 0.00000 0.00000 -0.00027 -0.00027 -0.00004 D9 0.00002 0.00000 0.00000 -0.00004 -0.00004 -0.00003 D10 -3.14158 0.00000 0.00000 -0.00001 -0.00001 -3.14159 D11 3.14155 0.00000 0.00000 0.00002 0.00002 3.14157 D12 -0.00004 0.00000 0.00000 0.00005 0.00005 0.00000 D13 -0.00001 0.00000 0.00000 0.00004 0.00004 0.00003 D14 -3.14156 0.00000 0.00000 -0.00001 -0.00001 -3.14157 D15 3.14158 0.00000 0.00000 0.00001 0.00001 3.14159 D16 0.00004 0.00000 0.00000 -0.00004 -0.00004 0.00000 D17 -3.14153 0.00000 0.00000 -0.00005 -0.00005 -3.14159 D18 0.00006 0.00000 0.00000 -0.00002 -0.00002 0.00005 D19 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 D20 -3.14158 0.00000 0.00000 0.00003 0.00003 -3.14154 D21 -0.00011 0.00000 0.00000 0.00000 0.00000 -0.00011 D22 3.14136 0.00000 0.00000 0.00023 0.00023 3.14159 D23 3.14149 0.00000 0.00000 0.00004 0.00004 3.14153 D24 -0.00023 0.00000 0.00000 0.00027 0.00027 0.00004 Item Value Threshold Converged? Maximum Force 0.001625 0.000015 NO RMS Force 0.000592 0.000010 NO Maximum Displacement 0.006873 0.000060 NO RMS Displacement 0.001947 0.000040 NO Predicted change in Energy=-3.050982D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.312722 0.704620 -0.000009 2 6 0 -1.248579 -0.670414 -0.000009 3 6 0 -0.000058 -1.346865 0.000007 4 6 0 1.248529 -0.670499 -0.000008 5 6 0 1.312779 0.704519 -0.000008 6 1 0 -2.299244 1.165361 -0.000026 7 1 0 -2.151403 -1.279169 -0.000021 8 1 0 -0.000087 -2.434422 0.000003 9 1 0 2.151295 -1.279340 -0.000019 10 1 0 2.299332 1.165193 -0.000025 11 5 0 0.000059 1.528848 0.000072 12 1 0 0.000107 2.724302 0.000075 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.376530 0.000000 3 C 2.435504 1.419997 0.000000 4 C 2.907053 2.497108 1.420014 0.000000 5 C 2.625501 2.907060 2.435512 1.376519 0.000000 6 H 1.088811 2.115176 3.405516 3.994631 3.641303 7 H 2.153788 1.088886 2.152409 3.453985 3.991938 8 H 3.402440 2.161124 1.087557 2.161126 3.402436 9 H 3.991930 3.453973 2.152412 1.088886 2.153789 10 H 3.641300 3.994638 3.405530 2.115173 1.088811 11 B 1.550079 2.529002 2.875713 2.528993 1.550081 12 H 2.408865 3.617086 4.071167 3.617075 2.408865 6 7 8 9 10 6 H 0.000000 7 H 2.448996 0.000000 8 H 4.271365 2.441878 0.000000 9 H 5.077781 4.302697 2.441855 0.000000 10 H 4.598576 5.077790 4.271365 2.449012 0.000000 11 B 2.327857 3.537477 3.963270 3.537476 2.327854 12 H 2.778005 4.544972 5.158724 4.544970 2.777995 11 12 11 B 0.000000 12 H 1.195453 0.000000 Stoichiometry C5H6B(2) Framework group C1[X(C5H6B)] Deg. of freedom 30 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.312730 -0.703766 -0.000013 2 6 0 1.248570 0.671268 -0.000014 3 6 0 0.000040 1.347702 0.000002 4 6 0 -1.248538 0.671321 -0.000012 5 6 0 -1.312770 -0.703699 -0.000013 6 1 0 2.299259 -1.164494 -0.000031 7 1 0 2.151386 1.280034 -0.000025 8 1 0 0.000055 2.435259 -0.000001 9 1 0 -2.151311 1.280149 -0.000023 10 1 0 -2.299318 -1.164386 -0.000030 11 5 0 -0.000040 -1.528011 0.000067 12 1 0 -0.000072 -2.723464 0.000071 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6365622 5.1173462 2.6822100 Standard basis: 6-31G(d,p) (6D, 7F) There are 120 symmetry adapted cartesian basis functions of A symmetry. There are 120 symmetry adapted basis functions of A symmetry. 120 basis functions, 210 primitive gaussians, 120 cartesian basis functions 21 alpha electrons 20 beta electrons nuclear repulsion energy 187.7180162368 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 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= 120 RedAO= T EigKep= 1.03D-03 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kn812\Desktop\LAB YEAR 3\COMPUTATIONAL\MINIPROJ\Boratabenzene\New folder\KN_boratabenzene_opt631.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000006 0.000000 -0.000006 Ang= 0.00 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7760 S= 0.5129 Keep R1 and R2 ints in memory in canonical form, NReq=53724602. 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(UB3LYP) = -218.956088129 A.U. after 10 cycles NFock= 10 Conv=0.69D-08 -V/T= 2.0099 = 0.0000 = 0.0000 = 0.5000 = 0.7757 S= 0.5128 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7757, after 0.7504 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000338313 0.000008036 0.000005130 2 6 -0.000406972 -0.000033474 0.000000244 3 6 0.000007028 -0.000071977 -0.000001189 4 6 0.000399853 -0.000043164 0.000000059 5 6 -0.000339194 0.000014290 0.000005249 6 1 -0.000136390 0.000006130 0.000000002 7 1 0.000101894 -0.000029019 -0.000000720 8 1 -0.000000864 -0.000089903 0.000000416 9 1 -0.000101091 -0.000027871 -0.000000670 10 1 0.000136667 0.000005426 -0.000000012 11 5 0.000000952 0.000331894 -0.000011481 12 1 -0.000000197 -0.000070367 0.000002973 ------------------------------------------------------------------- Cartesian Forces: Max 0.000406972 RMS 0.000143996 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000159254 RMS 0.000073588 Search for a local minimum. Step number 2 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 DE= -3.16D-05 DEPred=-3.05D-05 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 1.50D-02 DXNew= 5.0454D-01 4.5143D-02 Trust test= 1.03D+00 RLast= 1.50D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Eigenvalues --- 0.00614 0.00973 0.01340 0.01491 0.01808 Eigenvalues --- 0.01887 0.01964 0.02116 0.02158 0.15112 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16017 Eigenvalues --- 0.20456 0.22000 0.22136 0.24909 0.27131 Eigenvalues --- 0.27325 0.34550 0.34987 0.35179 0.35223 Eigenvalues --- 0.35941 0.41511 0.41815 0.46796 0.51807 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-5.71083729D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.03616 -0.03616 Iteration 1 RMS(Cart)= 0.00031173 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60126 0.00014 -0.00012 0.00035 0.00023 2.60149 R2 2.05755 0.00013 0.00002 0.00036 0.00038 2.05794 R3 2.92922 0.00004 -0.00010 0.00018 0.00008 2.92931 R4 2.68340 0.00016 -0.00008 0.00045 0.00037 2.68377 R5 2.05770 -0.00007 0.00014 -0.00027 -0.00013 2.05756 R6 2.68344 0.00015 -0.00008 0.00043 0.00035 2.68379 R7 2.05518 0.00009 0.00013 0.00020 0.00033 2.05551 R8 2.60124 0.00014 -0.00012 0.00036 0.00024 2.60148 R9 2.05770 -0.00007 0.00014 -0.00027 -0.00013 2.05756 R10 2.05755 0.00013 0.00002 0.00036 0.00038 2.05794 R11 2.92923 0.00004 -0.00010 0.00018 0.00008 2.92931 R12 2.25908 -0.00007 -0.00005 -0.00027 -0.00032 2.25876 A1 2.05434 -0.00013 -0.00016 -0.00060 -0.00076 2.05358 A2 2.08483 0.00015 0.00011 0.00061 0.00072 2.08555 A3 2.14402 -0.00002 0.00005 -0.00001 0.00004 2.14406 A4 2.11394 -0.00007 -0.00011 -0.00022 -0.00033 2.11361 A5 2.11744 0.00012 0.00014 0.00061 0.00075 2.11818 A6 2.05181 -0.00005 -0.00003 -0.00039 -0.00042 2.05139 A7 2.14861 -0.00002 0.00010 -0.00010 0.00000 2.14861 A8 2.06730 0.00001 -0.00005 0.00004 0.00000 2.06729 A9 2.06728 0.00001 -0.00005 0.00006 0.00001 2.06728 A10 2.11394 -0.00007 -0.00011 -0.00022 -0.00033 2.11361 A11 2.05179 -0.00005 -0.00003 -0.00038 -0.00041 2.05138 A12 2.11745 0.00011 0.00014 0.00060 0.00074 2.11819 A13 2.05435 -0.00013 -0.00016 -0.00060 -0.00077 2.05359 A14 2.08482 0.00015 0.00011 0.00061 0.00072 2.08555 A15 2.14401 -0.00002 0.00005 0.00000 0.00004 2.14405 A16 2.02023 -0.00014 -0.00011 -0.00067 -0.00078 2.01945 A17 2.13148 0.00007 0.00006 0.00033 0.00039 2.13187 A18 2.13148 0.00007 0.00006 0.00034 0.00039 2.13187 D1 3.14159 0.00000 0.00000 0.00002 0.00002 -3.14157 D2 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D3 -0.00005 0.00000 0.00000 0.00011 0.00011 0.00007 D4 3.14154 0.00000 0.00000 0.00010 0.00010 -3.14154 D5 0.00011 0.00000 0.00000 -0.00027 -0.00028 -0.00016 D6 3.14159 0.00000 -0.00001 0.00020 0.00019 -3.14141 D7 -3.14152 0.00000 0.00000 -0.00018 -0.00018 3.14148 D8 -0.00004 0.00000 -0.00001 0.00029 0.00028 0.00024 D9 -0.00003 0.00000 0.00000 0.00007 0.00007 0.00004 D10 -3.14159 0.00000 0.00000 -0.00002 -0.00002 3.14158 D11 3.14157 0.00000 0.00000 0.00008 0.00008 -3.14154 D12 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 D13 0.00003 0.00000 0.00000 -0.00007 -0.00006 -0.00004 D14 -3.14157 0.00000 0.00000 -0.00008 -0.00008 3.14154 D15 3.14159 0.00000 0.00000 0.00002 0.00002 -3.14158 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 -3.14159 0.00000 0.00000 -0.00002 -0.00002 3.14157 D18 0.00005 0.00000 0.00000 -0.00012 -0.00012 -0.00007 D19 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D20 -3.14154 0.00000 0.00000 -0.00010 -0.00010 3.14154 D21 -0.00011 0.00000 0.00000 0.00028 0.00028 0.00016 D22 3.14159 0.00000 0.00001 -0.00019 -0.00019 3.14141 D23 3.14153 0.00000 0.00000 0.00018 0.00018 -3.14148 D24 0.00004 0.00000 0.00001 -0.00029 -0.00028 -0.00024 Item Value Threshold Converged? Maximum Force 0.000159 0.000015 NO RMS Force 0.000074 0.000010 NO Maximum Displacement 0.001275 0.000060 NO RMS Displacement 0.000312 0.000040 NO Predicted change in Energy=-5.900765D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.312438 0.704759 0.000004 2 6 0 -1.248745 -0.670418 -0.000009 3 6 0 -0.000055 -1.346963 -0.000037 4 6 0 1.248693 -0.670508 -0.000008 5 6 0 1.312493 0.704659 0.000005 6 1 0 -2.299342 1.165163 0.000044 7 1 0 -2.151257 -1.279509 0.000017 8 1 0 -0.000090 -2.434695 -0.000032 9 1 0 2.151154 -1.279676 0.000019 10 1 0 2.299431 1.164991 0.000045 11 5 0 0.000059 1.529523 -0.000106 12 1 0 0.000105 2.724809 0.000090 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.376651 0.000000 3 C 2.435552 1.420190 0.000000 4 C 2.907018 2.497438 1.420198 0.000000 5 C 2.624931 2.907022 2.435556 1.376646 0.000000 6 H 1.089014 2.114973 3.405510 3.994777 3.641074 7 H 2.154283 1.088816 2.152260 3.454062 3.991803 8 H 3.402709 2.161437 1.087731 2.161438 3.402707 9 H 3.991798 3.454057 2.152261 1.088816 2.154283 10 H 3.641073 3.994781 3.405517 2.114972 1.089014 11 B 1.550124 2.529674 2.876486 2.529669 1.550124 12 H 2.409019 3.617622 4.071773 3.617617 2.409019 6 7 8 9 10 6 H 0.000000 7 H 2.449153 0.000000 8 H 4.271479 2.441715 0.000000 9 H 5.077810 4.302411 2.441704 0.000000 10 H 4.598773 5.077815 4.271479 2.449160 0.000000 11 B 2.328090 3.538194 3.964217 3.538193 2.328088 12 H 2.778481 4.545649 5.159504 4.545648 2.778476 11 12 11 B 0.000000 12 H 1.195287 0.000000 Stoichiometry C5H6B(2) Framework group C1[X(C5H6B)] Deg. of freedom 30 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.312456 -0.703802 0.000019 2 6 0 1.248728 0.671373 0.000006 3 6 0 0.000020 1.347887 -0.000022 4 6 0 -1.248711 0.671400 0.000007 5 6 0 -1.312476 -0.703768 0.000020 6 1 0 2.299371 -1.164181 0.000058 7 1 0 2.151225 1.280487 0.000032 8 1 0 0.000028 2.435618 -0.000017 9 1 0 -2.151187 1.280546 0.000034 10 1 0 -2.299402 -1.164126 0.000060 11 5 0 -0.000021 -1.528599 -0.000091 12 1 0 -0.000037 -2.723886 0.000105 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6343400 5.1177793 2.6818256 Standard basis: 6-31G(d,p) (6D, 7F) There are 120 symmetry adapted cartesian basis functions of A symmetry. There are 120 symmetry adapted basis functions of A symmetry. 120 basis functions, 210 primitive gaussians, 120 cartesian basis functions 21 alpha electrons 20 beta electrons nuclear repulsion energy 187.7040519904 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 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= 120 RedAO= T EigKep= 1.03D-03 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kn812\Desktop\LAB YEAR 3\COMPUTATIONAL\MINIPROJ\Boratabenzene\New folder\KN_boratabenzene_opt631.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000007 0.000000 -0.000006 Ang= 0.00 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7757 S= 0.5128 Keep R1 and R2 ints in memory in canonical form, NReq=53724602. 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(UB3LYP) = -218.956088780 A.U. after 7 cycles NFock= 7 Conv=0.91D-08 -V/T= 2.0099 = 0.0000 = 0.0000 = 0.5000 = 0.7757 S= 0.5128 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7757, after 0.7504 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000039621 -0.000025154 -0.000011539 2 6 -0.000078755 0.000006323 0.000000444 3 6 0.000002984 -0.000056643 0.000001841 4 6 0.000075787 0.000001910 0.000000474 5 6 -0.000039860 -0.000022449 -0.000011571 6 1 -0.000014321 -0.000003582 0.000000067 7 1 0.000030974 0.000019222 0.000000830 8 1 -0.000000390 0.000024650 -0.000000988 9 1 -0.000030642 0.000019836 0.000000819 10 1 0.000014494 -0.000003909 0.000000078 11 5 0.000000173 0.000054329 0.000028725 12 1 -0.000000065 -0.000014533 -0.000009180 ------------------------------------------------------------------- Cartesian Forces: Max 0.000078755 RMS 0.000027669 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000036495 RMS 0.000012780 Search for a local minimum. Step number 3 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -6.51D-07 DEPred=-5.90D-07 R= 1.10D+00 Trust test= 1.10D+00 RLast= 2.49D-03 DXMaxT set to 3.00D-01 ITU= 0 1 0 Eigenvalues --- 0.00619 0.00984 0.01339 0.01491 0.01809 Eigenvalues --- 0.01887 0.01964 0.02116 0.02158 0.14301 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16158 Eigenvalues --- 0.19203 0.22000 0.22096 0.24865 0.27123 Eigenvalues --- 0.27325 0.34693 0.34987 0.35179 0.35274 Eigenvalues --- 0.36216 0.40771 0.41511 0.46795 0.52198 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 1 RFO step: Lambda=-1.97002542D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.11811 -0.12000 0.00190 Iteration 1 RMS(Cart)= 0.00016125 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60149 -0.00001 0.00003 -0.00005 -0.00002 2.60147 R2 2.05794 0.00001 0.00004 0.00001 0.00006 2.05799 R3 2.92931 0.00001 0.00001 0.00001 0.00002 2.92933 R4 2.68377 0.00003 0.00005 0.00005 0.00010 2.68387 R5 2.05756 -0.00004 -0.00002 -0.00009 -0.00011 2.05745 R6 2.68379 0.00003 0.00005 0.00004 0.00009 2.68387 R7 2.05551 -0.00002 0.00003 -0.00008 -0.00005 2.05546 R8 2.60148 -0.00001 0.00003 -0.00005 -0.00002 2.60147 R9 2.05756 -0.00004 -0.00002 -0.00009 -0.00011 2.05745 R10 2.05794 0.00001 0.00004 0.00001 0.00006 2.05799 R11 2.92931 0.00001 0.00001 0.00001 0.00002 2.92933 R12 2.25876 -0.00001 -0.00003 -0.00005 -0.00008 2.25868 A1 2.05358 -0.00002 -0.00008 -0.00009 -0.00017 2.05341 A2 2.08555 0.00002 0.00008 0.00007 0.00015 2.08570 A3 2.14406 0.00000 0.00000 0.00002 0.00002 2.14407 A4 2.11361 -0.00001 -0.00003 -0.00002 -0.00005 2.11356 A5 2.11818 0.00000 0.00008 -0.00001 0.00007 2.11825 A6 2.05139 0.00000 -0.00005 0.00003 -0.00002 2.05138 A7 2.14861 -0.00001 -0.00001 -0.00002 -0.00003 2.14858 A8 2.06729 0.00000 0.00000 0.00001 0.00001 2.06730 A9 2.06728 0.00001 0.00000 0.00001 0.00002 2.06730 A10 2.11361 -0.00001 -0.00003 -0.00002 -0.00005 2.11356 A11 2.05138 0.00000 -0.00005 0.00004 -0.00001 2.05137 A12 2.11819 0.00000 0.00008 -0.00002 0.00006 2.11825 A13 2.05359 -0.00002 -0.00008 -0.00009 -0.00017 2.05342 A14 2.08555 0.00002 0.00008 0.00007 0.00015 2.08570 A15 2.14405 0.00000 0.00000 0.00002 0.00002 2.14407 A16 2.01945 -0.00002 -0.00009 -0.00008 -0.00016 2.01928 A17 2.13187 0.00001 0.00004 0.00004 0.00008 2.13195 A18 2.13187 0.00001 0.00004 0.00004 0.00008 2.13195 D1 -3.14157 0.00000 0.00000 -0.00009 -0.00009 3.14152 D2 0.00000 0.00000 0.00000 -0.00002 -0.00002 -0.00002 D3 0.00007 0.00000 0.00001 -0.00029 -0.00027 -0.00020 D4 -3.14154 0.00000 0.00001 -0.00022 -0.00020 3.14144 D5 -0.00016 0.00001 -0.00003 0.00068 0.00064 0.00048 D6 -3.14141 0.00000 0.00002 -0.00071 -0.00069 3.14109 D7 3.14148 0.00000 -0.00002 0.00047 0.00045 -3.14125 D8 0.00024 -0.00001 0.00003 -0.00092 -0.00088 -0.00064 D9 0.00004 0.00000 0.00001 -0.00015 -0.00015 -0.00011 D10 3.14158 0.00000 0.00000 0.00006 0.00006 -3.14155 D11 -3.14154 0.00000 0.00001 -0.00022 -0.00021 3.14144 D12 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 D13 -0.00004 0.00000 -0.00001 0.00015 0.00015 0.00011 D14 3.14154 0.00000 -0.00001 0.00022 0.00021 -3.14144 D15 -3.14158 0.00000 0.00000 -0.00006 -0.00006 3.14155 D16 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 D17 3.14157 0.00000 0.00000 0.00009 0.00009 -3.14152 D18 -0.00007 0.00000 -0.00001 0.00029 0.00027 0.00020 D19 0.00000 0.00000 0.00000 0.00002 0.00002 0.00002 D20 3.14154 0.00000 -0.00001 0.00022 0.00020 -3.14144 D21 0.00016 -0.00001 0.00003 -0.00068 -0.00064 -0.00048 D22 3.14141 0.00000 -0.00002 0.00071 0.00069 -3.14109 D23 -3.14148 0.00000 0.00002 -0.00047 -0.00045 3.14125 D24 -0.00024 0.00001 -0.00003 0.00092 0.00088 0.00064 Item Value Threshold Converged? Maximum Force 0.000036 0.000015 NO RMS Force 0.000013 0.000010 NO Maximum Displacement 0.000917 0.000060 NO RMS Displacement 0.000161 0.000040 NO Predicted change in Energy=-3.335682D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.312380 0.704754 0.000024 2 6 0 -1.248777 -0.670415 0.000007 3 6 0 -0.000053 -1.347003 0.000061 4 6 0 1.248725 -0.670508 0.000008 5 6 0 1.312434 0.704654 0.000025 6 1 0 -2.299357 1.165071 -0.000089 7 1 0 -2.151240 -1.279475 -0.000098 8 1 0 -0.000092 -2.434707 0.000001 9 1 0 2.151140 -1.279641 -0.000096 10 1 0 2.299445 1.164897 -0.000088 11 5 0 0.000059 1.529632 0.000380 12 1 0 0.000104 2.724875 -0.000101 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.376639 0.000000 3 C 2.435552 1.420241 0.000000 4 C 2.906993 2.497503 1.420244 0.000000 5 C 2.624814 2.906995 2.435553 1.376637 0.000000 6 H 1.089043 2.114882 3.405483 3.994776 3.641019 7 H 2.154264 1.088758 2.152247 3.454071 3.991717 8 H 3.402692 2.161467 1.087704 2.161468 3.402692 9 H 3.991716 3.454069 2.152247 1.088758 2.154264 10 H 3.641018 3.994778 3.405486 2.114882 1.089043 11 B 1.550135 2.529782 2.876635 2.529780 1.550135 12 H 2.409045 3.617692 4.071878 3.617690 2.409046 6 7 8 9 10 6 H 0.000000 7 H 2.449030 0.000000 8 H 4.271419 2.441720 0.000000 9 H 5.077749 4.302380 2.441716 0.000000 10 H 4.598802 5.077751 4.271419 2.449032 0.000000 11 B 2.328136 3.538244 3.964338 3.538243 2.328135 12 H 2.778580 4.545668 5.159581 4.545668 2.778579 11 12 11 B 0.000000 12 H 1.195243 0.000000 Stoichiometry C5H6B(2) Framework group C1[X(C5H6B)] Deg. of freedom 30 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.312402 -0.703783 -0.000029 2 6 0 1.248755 0.671384 -0.000046 3 6 0 0.000009 1.347932 0.000008 4 6 0 -1.248747 0.671396 -0.000045 5 6 0 -1.312411 -0.703768 -0.000028 6 1 0 2.299394 -1.164068 -0.000142 7 1 0 2.151198 1.280474 -0.000150 8 1 0 0.000013 2.435635 -0.000052 9 1 0 -2.151181 1.280500 -0.000149 10 1 0 -2.299408 -1.164043 -0.000141 11 5 0 -0.000009 -1.528703 0.000327 12 1 0 -0.000016 -2.723946 -0.000154 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6340539 5.1178711 2.6817860 Standard basis: 6-31G(d,p) (6D, 7F) There are 120 symmetry adapted cartesian basis functions of A symmetry. There are 120 symmetry adapted basis functions of A symmetry. 120 basis functions, 210 primitive gaussians, 120 cartesian basis functions 21 alpha electrons 20 beta electrons nuclear repulsion energy 187.7029965997 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 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= 120 RedAO= T EigKep= 1.03D-03 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kn812\Desktop\LAB YEAR 3\COMPUTATIONAL\MINIPROJ\Boratabenzene\New folder\KN_boratabenzene_opt631.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000022 0.000000 -0.000004 Ang= 0.00 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7757 S= 0.5128 Keep R1 and R2 ints in memory in canonical form, NReq=53724602. 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(UB3LYP) = -218.956088771 A.U. after 7 cycles NFock= 7 Conv=0.84D-08 -V/T= 2.0099 = 0.0000 = 0.0000 = 0.5000 = 0.7757 S= 0.5128 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7757, after 0.7504 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000009331 -0.000002429 0.000031913 2 6 0.000010491 0.000002798 -0.000001633 3 6 0.000001187 -0.000009698 -0.000004275 4 6 -0.000011642 0.000001002 -0.000001640 5 6 0.000009292 -0.000001398 0.000031922 6 1 0.000003782 -0.000000273 0.000000584 7 1 -0.000002277 0.000003355 -0.000002439 8 1 -0.000000141 0.000005733 0.000002729 9 1 0.000002394 0.000003595 -0.000002437 10 1 -0.000003712 -0.000000394 0.000000580 11 5 -0.000000043 -0.000003869 -0.000080964 12 1 -0.000000001 0.000001578 0.000025660 ------------------------------------------------------------------- Cartesian Forces: Max 0.000080964 RMS 0.000016616 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000016394 RMS 0.000006023 Search for a local minimum. Step number 4 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= 8.60D-09 DEPred=-3.34D-08 R=-2.58D-01 Trust test=-2.58D-01 RLast= 2.09D-03 DXMaxT set to 1.50D-01 ITU= -1 0 1 0 Eigenvalues --- 0.00726 0.01339 0.01489 0.01796 0.01887 Eigenvalues --- 0.01944 0.02083 0.02116 0.02362 0.10612 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16180 Eigenvalues --- 0.17766 0.22000 0.22032 0.24824 0.27118 Eigenvalues --- 0.27325 0.33773 0.34987 0.35004 0.35179 Eigenvalues --- 0.35380 0.39786 0.41512 0.46793 0.53196 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 1 RFO step: Lambda=-1.13112926D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.36382 0.73927 -0.10672 0.00362 Iteration 1 RMS(Cart)= 0.00011906 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60147 0.00000 0.00005 -0.00006 -0.00001 2.60146 R2 2.05799 0.00000 0.00000 -0.00001 0.00000 2.05799 R3 2.92933 0.00000 0.00001 0.00000 0.00000 2.92933 R4 2.68387 0.00000 -0.00001 0.00002 0.00000 2.68387 R5 2.05745 0.00000 0.00004 -0.00005 -0.00001 2.05744 R6 2.68387 0.00000 -0.00001 0.00001 0.00000 2.68388 R7 2.05546 -0.00001 0.00005 -0.00007 -0.00002 2.05544 R8 2.60147 0.00000 0.00005 -0.00005 -0.00001 2.60146 R9 2.05745 0.00000 0.00004 -0.00005 -0.00001 2.05744 R10 2.05799 0.00000 0.00000 -0.00001 0.00000 2.05799 R11 2.92933 0.00000 0.00001 0.00000 0.00000 2.92933 R12 2.25868 0.00000 0.00002 -0.00003 0.00000 2.25868 A1 2.05341 0.00000 0.00004 -0.00004 0.00000 2.05341 A2 2.08570 0.00000 -0.00003 0.00003 0.00000 2.08570 A3 2.14407 0.00000 -0.00001 0.00001 0.00000 2.14407 A4 2.11356 0.00000 0.00001 0.00000 0.00001 2.11356 A5 2.11825 -0.00001 0.00002 -0.00004 -0.00002 2.11823 A6 2.05138 0.00000 -0.00003 0.00004 0.00001 2.05139 A7 2.14858 0.00000 0.00001 -0.00002 -0.00001 2.14857 A8 2.06730 0.00000 0.00000 0.00001 0.00001 2.06731 A9 2.06730 0.00000 -0.00001 0.00001 0.00001 2.06731 A10 2.11356 0.00000 0.00001 0.00000 0.00001 2.11357 A11 2.05137 0.00000 -0.00003 0.00004 0.00001 2.05138 A12 2.11825 -0.00001 0.00002 -0.00004 -0.00002 2.11824 A13 2.05342 0.00000 0.00005 -0.00005 0.00000 2.05341 A14 2.08570 0.00000 -0.00003 0.00003 0.00000 2.08570 A15 2.14407 0.00000 -0.00001 0.00001 0.00000 2.14407 A16 2.01928 0.00000 0.00004 -0.00004 0.00000 2.01928 A17 2.13195 0.00000 -0.00002 0.00002 0.00000 2.13195 A18 2.13195 0.00000 -0.00002 0.00002 0.00000 2.13195 D1 3.14152 0.00000 0.00006 0.00002 0.00008 -3.14159 D2 -0.00002 0.00000 0.00001 0.00001 0.00002 0.00000 D3 -0.00020 0.00001 0.00019 0.00003 0.00022 0.00001 D4 3.14144 0.00001 0.00014 0.00002 0.00016 -3.14159 D5 0.00048 -0.00002 -0.00044 -0.00007 -0.00051 -0.00003 D6 3.14109 0.00001 0.00046 0.00007 0.00053 -3.14156 D7 -3.14125 -0.00001 -0.00031 -0.00006 -0.00036 3.14157 D8 -0.00064 0.00001 0.00059 0.00008 0.00068 0.00003 D9 -0.00011 0.00000 0.00010 0.00001 0.00011 0.00001 D10 -3.14155 0.00000 -0.00004 -0.00001 -0.00005 3.14159 D11 3.14144 0.00000 0.00014 0.00002 0.00017 -3.14158 D12 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 D13 0.00011 0.00000 -0.00010 -0.00001 -0.00011 -0.00001 D14 -3.14144 0.00000 -0.00014 -0.00002 -0.00017 3.14158 D15 3.14155 0.00000 0.00004 0.00001 0.00005 -3.14159 D16 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 D17 -3.14152 0.00000 -0.00006 -0.00002 -0.00008 3.14159 D18 0.00020 -0.00001 -0.00019 -0.00003 -0.00022 -0.00001 D19 0.00002 0.00000 -0.00001 -0.00001 -0.00002 0.00000 D20 -3.14144 -0.00001 -0.00014 -0.00002 -0.00016 3.14159 D21 -0.00048 0.00002 0.00044 0.00007 0.00051 0.00003 D22 -3.14109 -0.00001 -0.00046 -0.00007 -0.00053 3.14156 D23 3.14125 0.00001 0.00030 0.00006 0.00036 -3.14157 D24 0.00064 -0.00001 -0.00059 -0.00008 -0.00068 -0.00003 Item Value Threshold Converged? Maximum Force 0.000016 0.000015 NO RMS Force 0.000006 0.000010 YES Maximum Displacement 0.000719 0.000060 NO RMS Displacement 0.000119 0.000040 NO Predicted change in Energy=-3.448883D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.312379 0.704750 0.000008 2 6 0 -1.248775 -0.670415 -0.000007 3 6 0 -0.000053 -1.347012 -0.000017 4 6 0 1.248723 -0.670509 -0.000006 5 6 0 1.312432 0.704650 0.000009 6 1 0 -2.299355 1.165064 0.000022 7 1 0 -2.151243 -1.279458 -0.000008 8 1 0 -0.000093 -2.434707 -0.000026 9 1 0 2.151143 -1.279623 -0.000006 10 1 0 2.299444 1.164890 0.000024 11 5 0 0.000058 1.529631 -0.000001 12 1 0 0.000104 2.724873 0.000040 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.376636 0.000000 3 C 2.435555 1.420243 0.000000 4 C 2.906988 2.497499 1.420246 0.000000 5 C 2.624811 2.906990 2.435556 1.376634 0.000000 6 H 1.089042 2.114877 3.405484 3.994770 3.641015 7 H 2.154246 1.088752 2.152251 3.454069 3.991708 8 H 3.402688 2.161465 1.087695 2.161466 3.402688 9 H 3.991707 3.454067 2.152251 1.088752 2.154246 10 H 3.641015 3.994772 3.405486 2.114876 1.089042 11 B 1.550135 2.529780 2.876643 2.529779 1.550135 12 H 2.409047 3.617690 4.071885 3.617688 2.409047 6 7 8 9 10 6 H 0.000000 7 H 2.449006 0.000000 8 H 4.271412 2.441730 0.000000 9 H 5.077739 4.302386 2.441727 0.000000 10 H 4.598799 5.077740 4.271412 2.449007 0.000000 11 B 2.328135 3.538231 3.964337 3.538230 2.328134 12 H 2.778581 4.545653 5.159579 4.545653 2.778581 11 12 11 B 0.000000 12 H 1.195242 0.000000 Stoichiometry C5H6B(2) Framework group C1[X(C5H6B)] Deg. of freedom 30 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.312402 -0.703779 0.000009 2 6 0 1.248752 0.671384 -0.000006 3 6 0 0.000007 1.347938 -0.000016 4 6 0 -1.248746 0.671393 -0.000005 5 6 0 -1.312409 -0.703768 0.000010 6 1 0 2.299394 -1.164060 0.000023 7 1 0 2.151199 1.280458 -0.000007 8 1 0 0.000010 2.435633 -0.000025 9 1 0 -2.151187 1.280476 -0.000006 10 1 0 -2.299404 -1.164042 0.000024 11 5 0 -0.000007 -1.528705 0.000000 12 1 0 -0.000012 -2.723947 0.000041 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6340531 5.1178813 2.6817886 Standard basis: 6-31G(d,p) (6D, 7F) There are 120 symmetry adapted cartesian basis functions of A symmetry. There are 120 symmetry adapted basis functions of A symmetry. 120 basis functions, 210 primitive gaussians, 120 cartesian basis functions 21 alpha electrons 20 beta electrons nuclear repulsion energy 187.7031437923 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 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= 120 RedAO= T EigKep= 1.03D-03 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kn812\Desktop\LAB YEAR 3\COMPUTATIONAL\MINIPROJ\Boratabenzene\New folder\KN_boratabenzene_opt631.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000017 0.000000 -0.000001 Ang= 0.00 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7757 S= 0.5128 Keep R1 and R2 ints in memory in canonical form, NReq=53724602. 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(UB3LYP) = -218.956088801 A.U. after 7 cycles NFock= 7 Conv=0.36D-08 -V/T= 2.0099 = 0.0000 = 0.0000 = 0.5000 = 0.7757 S= 0.5128 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7757, after 0.7504 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000007185 0.000000848 -0.000001572 2 6 0.000012901 0.000001579 0.000000143 3 6 0.000000878 -0.000000986 0.000000037 4 6 -0.000013744 0.000000252 0.000000133 5 6 0.000007167 0.000001589 -0.000001560 6 1 0.000002786 0.000000193 -0.000000152 7 1 -0.000004709 -0.000000384 0.000000128 8 1 -0.000000098 -0.000000107 -0.000000111 9 1 0.000004790 -0.000000218 0.000000131 10 1 -0.000002737 0.000000114 -0.000000156 11 5 -0.000000059 -0.000004864 0.000004392 12 1 0.000000009 0.000001984 -0.000001413 ------------------------------------------------------------------- Cartesian Forces: Max 0.000013744 RMS 0.000004015 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000004118 RMS 0.000001761 Search for a local minimum. Step number 5 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -3.02D-08 DEPred=-3.45D-08 R= 8.75D-01 Trust test= 8.75D-01 RLast= 1.58D-03 DXMaxT set to 1.50D-01 ITU= 0 -1 0 1 0 Eigenvalues --- 0.00730 0.01339 0.01490 0.01802 0.01887 Eigenvalues --- 0.01953 0.02116 0.02125 0.02924 0.14394 Eigenvalues --- 0.15695 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.18573 0.21592 0.22000 0.24878 0.27090 Eigenvalues --- 0.27325 0.32705 0.34820 0.34987 0.35179 Eigenvalues --- 0.35385 0.40228 0.41516 0.46792 0.53315 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 1 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 0.88945 0.05927 0.03863 0.01210 0.00055 Iteration 1 RMS(Cart)= 0.00000965 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60146 0.00000 0.00000 0.00000 0.00000 2.60147 R2 2.05799 0.00000 -0.00001 0.00000 -0.00001 2.05798 R3 2.92933 0.00000 0.00000 0.00000 0.00000 2.92933 R4 2.68387 0.00000 -0.00001 0.00000 -0.00001 2.68386 R5 2.05744 0.00000 0.00001 0.00001 0.00001 2.05746 R6 2.68388 0.00000 -0.00001 0.00000 -0.00001 2.68387 R7 2.05544 0.00000 0.00000 0.00000 0.00000 2.05544 R8 2.60146 0.00000 0.00000 0.00000 0.00000 2.60146 R9 2.05744 0.00000 0.00001 0.00001 0.00001 2.05746 R10 2.05799 0.00000 -0.00001 0.00000 -0.00001 2.05798 R11 2.92933 0.00000 0.00000 0.00000 0.00000 2.92933 R12 2.25868 0.00000 0.00001 0.00000 0.00001 2.25869 A1 2.05341 0.00000 0.00002 0.00000 0.00002 2.05343 A2 2.08570 0.00000 -0.00002 0.00000 -0.00001 2.08568 A3 2.14407 0.00000 0.00000 0.00000 0.00000 2.14407 A4 2.11356 0.00000 0.00001 0.00001 0.00002 2.11358 A5 2.11823 0.00000 -0.00001 -0.00001 -0.00002 2.11821 A6 2.05139 0.00000 0.00001 0.00000 0.00001 2.05140 A7 2.14857 0.00000 0.00000 -0.00001 -0.00001 2.14856 A8 2.06731 0.00000 0.00000 0.00001 0.00001 2.06732 A9 2.06731 0.00000 0.00000 0.00001 0.00001 2.06731 A10 2.11357 0.00000 0.00001 0.00001 0.00001 2.11358 A11 2.05138 0.00000 0.00000 0.00000 0.00001 2.05139 A12 2.11824 0.00000 -0.00001 -0.00001 -0.00002 2.11821 A13 2.05341 0.00000 0.00002 0.00000 0.00002 2.05343 A14 2.08570 0.00000 -0.00002 0.00001 -0.00001 2.08568 A15 2.14407 0.00000 0.00000 0.00000 0.00000 2.14407 A16 2.01928 0.00000 0.00002 -0.00001 0.00001 2.01929 A17 2.13195 0.00000 -0.00001 0.00001 -0.00001 2.13195 A18 2.13195 0.00000 -0.00001 0.00001 -0.00001 2.13195 D1 -3.14159 0.00000 0.00000 0.00000 -0.00001 3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 D4 -3.14159 0.00000 -0.00001 0.00000 -0.00001 -3.14159 D5 -0.00003 0.00000 0.00003 0.00000 0.00002 0.00000 D6 -3.14156 0.00000 -0.00003 0.00000 -0.00003 3.14159 D7 3.14157 0.00000 0.00002 0.00000 0.00002 -3.14159 D8 0.00003 0.00000 -0.00003 0.00000 -0.00003 0.00000 D9 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 -3.14158 0.00000 -0.00001 0.00000 -0.00001 -3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 D14 3.14158 0.00000 0.00001 0.00000 0.00001 3.14159 D15 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 3.14159 0.00000 0.00000 0.00000 0.00001 -3.14159 D18 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 D19 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D20 3.14159 0.00000 0.00001 0.00000 0.00001 3.14159 D21 0.00003 0.00000 -0.00003 0.00000 -0.00002 0.00000 D22 3.14156 0.00000 0.00003 0.00000 0.00003 -3.14159 D23 -3.14157 0.00000 -0.00002 0.00000 -0.00002 3.14159 D24 -0.00003 0.00000 0.00003 0.00000 0.00003 0.00000 Item Value Threshold Converged? Maximum Force 0.000004 0.000015 YES RMS Force 0.000002 0.000010 YES Maximum Displacement 0.000039 0.000060 YES RMS Displacement 0.000010 0.000040 YES Predicted change in Energy=-4.584749D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3766 -DE/DX = 0.0 ! ! R2 R(1,6) 1.089 -DE/DX = 0.0 ! ! R3 R(1,11) 1.5501 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4202 -DE/DX = 0.0 ! ! R5 R(2,7) 1.0888 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4202 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0877 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3766 -DE/DX = 0.0 ! ! R9 R(4,9) 1.0888 -DE/DX = 0.0 ! ! R10 R(5,10) 1.089 -DE/DX = 0.0 ! ! R11 R(5,11) 1.5501 -DE/DX = 0.0 ! ! R12 R(11,12) 1.1952 -DE/DX = 0.0 ! ! A1 A(2,1,6) 117.6519 -DE/DX = 0.0 ! ! A2 A(2,1,11) 119.5017 -DE/DX = 0.0 ! ! A3 A(6,1,11) 122.8464 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.0983 -DE/DX = 0.0 ! ! A5 A(1,2,7) 121.3659 -DE/DX = 0.0 ! ! A6 A(3,2,7) 117.5358 -DE/DX = 0.0 ! ! A7 A(2,3,4) 123.1039 -DE/DX = 0.0 ! ! A8 A(2,3,8) 118.4481 -DE/DX = 0.0 ! ! A9 A(4,3,8) 118.448 -DE/DX = 0.0 ! ! A10 A(3,4,5) 121.0984 -DE/DX = 0.0 ! ! A11 A(3,4,9) 117.5356 -DE/DX = 0.0 ! ! A12 A(5,4,9) 121.366 -DE/DX = 0.0 ! ! A13 A(4,5,10) 117.652 -DE/DX = 0.0 ! ! A14 A(4,5,11) 119.5016 -DE/DX = 0.0 ! ! A15 A(10,5,11) 122.8464 -DE/DX = 0.0 ! ! A16 A(1,11,5) 115.696 -DE/DX = 0.0 ! ! A17 A(1,11,12) 122.152 -DE/DX = 0.0 ! ! A18 A(5,11,12) 122.152 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 180.0004 -DE/DX = 0.0 ! ! D2 D(6,1,2,7) 0.0002 -DE/DX = 0.0 ! ! D3 D(11,1,2,3) 0.0006 -DE/DX = 0.0 ! ! D4 D(11,1,2,7) -179.9996 -DE/DX = 0.0 ! ! D5 D(2,1,11,5) -0.0015 -DE/DX = 0.0 ! ! D6 D(2,1,11,12) 180.0016 -DE/DX = 0.0 ! ! D7 D(6,1,11,5) -180.0012 -DE/DX = 0.0 ! ! D8 D(6,1,11,12) 0.0019 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.0003 -DE/DX = 0.0 ! ! D10 D(1,2,3,8) 179.9999 -DE/DX = 0.0 ! ! D11 D(7,2,3,4) -179.9995 -DE/DX = 0.0 ! ! D12 D(7,2,3,8) 0.0001 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -0.0003 -DE/DX = 0.0 ! ! D14 D(2,3,4,9) 179.9995 -DE/DX = 0.0 ! ! D15 D(8,3,4,5) -179.9999 -DE/DX = 0.0 ! ! D16 D(8,3,4,9) -0.0001 -DE/DX = 0.0 ! ! D17 D(3,4,5,10) -180.0004 -DE/DX = 0.0 ! ! D18 D(3,4,5,11) -0.0006 -DE/DX = 0.0 ! ! D19 D(9,4,5,10) -0.0002 -DE/DX = 0.0 ! ! D20 D(9,4,5,11) 179.9996 -DE/DX = 0.0 ! ! D21 D(4,5,11,1) 0.0015 -DE/DX = 0.0 ! ! D22 D(4,5,11,12) -180.0016 -DE/DX = 0.0 ! ! D23 D(10,5,11,1) 180.0012 -DE/DX = 0.0 ! ! D24 D(10,5,11,12) -0.0019 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.312379 0.704750 0.000008 2 6 0 -1.248775 -0.670415 -0.000007 3 6 0 -0.000053 -1.347012 -0.000017 4 6 0 1.248723 -0.670509 -0.000006 5 6 0 1.312432 0.704650 0.000009 6 1 0 -2.299355 1.165064 0.000022 7 1 0 -2.151243 -1.279458 -0.000008 8 1 0 -0.000093 -2.434707 -0.000026 9 1 0 2.151143 -1.279623 -0.000006 10 1 0 2.299444 1.164890 0.000024 11 5 0 0.000058 1.529631 -0.000001 12 1 0 0.000104 2.724873 0.000040 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.376636 0.000000 3 C 2.435555 1.420243 0.000000 4 C 2.906988 2.497499 1.420246 0.000000 5 C 2.624811 2.906990 2.435556 1.376634 0.000000 6 H 1.089042 2.114877 3.405484 3.994770 3.641015 7 H 2.154246 1.088752 2.152251 3.454069 3.991708 8 H 3.402688 2.161465 1.087695 2.161466 3.402688 9 H 3.991707 3.454067 2.152251 1.088752 2.154246 10 H 3.641015 3.994772 3.405486 2.114876 1.089042 11 B 1.550135 2.529780 2.876643 2.529779 1.550135 12 H 2.409047 3.617690 4.071885 3.617688 2.409047 6 7 8 9 10 6 H 0.000000 7 H 2.449006 0.000000 8 H 4.271412 2.441730 0.000000 9 H 5.077739 4.302386 2.441727 0.000000 10 H 4.598799 5.077740 4.271412 2.449007 0.000000 11 B 2.328135 3.538231 3.964337 3.538230 2.328134 12 H 2.778581 4.545653 5.159579 4.545653 2.778581 11 12 11 B 0.000000 12 H 1.195242 0.000000 Stoichiometry C5H6B(2) Framework group C1[X(C5H6B)] Deg. of freedom 30 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.312402 -0.703779 0.000009 2 6 0 1.248752 0.671384 -0.000006 3 6 0 0.000007 1.347938 -0.000016 4 6 0 -1.248746 0.671393 -0.000005 5 6 0 -1.312409 -0.703768 0.000010 6 1 0 2.299394 -1.164060 0.000023 7 1 0 2.151199 1.280458 -0.000007 8 1 0 0.000010 2.435633 -0.000025 9 1 0 -2.151187 1.280476 -0.000006 10 1 0 -2.299404 -1.164042 0.000024 11 5 0 -0.000007 -1.528705 0.000000 12 1 0 -0.000012 -2.723947 0.000041 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6340531 5.1178813 2.6817886 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Alpha Orbitals: Occupied (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) Beta Orbitals: Occupied (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) The electronic state is 2-A. Alpha occ. eigenvalues -- -10.21999 -10.19738 -10.19737 -10.17896 -10.17895 Alpha occ. eigenvalues -- -6.72473 -0.83211 -0.74550 -0.69001 -0.58555 Alpha occ. eigenvalues -- -0.53943 -0.50647 -0.42602 -0.42417 -0.41472 Alpha occ. eigenvalues -- -0.38381 -0.36127 -0.31216 -0.30610 -0.26274 Alpha occ. eigenvalues -- -0.22843 Alpha virt. eigenvalues -- -0.00465 -0.00220 0.08925 0.13958 0.14116 Alpha virt. eigenvalues -- 0.15418 0.17138 0.18269 0.21268 0.25358 Alpha virt. eigenvalues -- 0.27654 0.30464 0.30587 0.41035 0.41178 Alpha virt. eigenvalues -- 0.45788 0.47777 0.53592 0.54620 0.56882 Alpha virt. eigenvalues -- 0.57841 0.58178 0.59145 0.60582 0.60907 Alpha virt. eigenvalues -- 0.63668 0.65893 0.72685 0.78711 0.81154 Alpha virt. eigenvalues -- 0.82690 0.84125 0.84456 0.84928 0.91551 Alpha virt. eigenvalues -- 0.92871 0.95341 0.98567 1.04890 1.07675 Alpha virt. eigenvalues -- 1.08030 1.15414 1.16851 1.18074 1.28947 Alpha virt. eigenvalues -- 1.33687 1.34704 1.39579 1.40300 1.41159 Alpha virt. eigenvalues -- 1.54278 1.58622 1.61458 1.79245 1.83718 Alpha virt. eigenvalues -- 1.83844 1.86174 1.89258 1.89891 1.93395 Alpha virt. eigenvalues -- 1.96684 1.98084 2.06677 2.11299 2.23045 Alpha virt. eigenvalues -- 2.25432 2.28802 2.29352 2.32863 2.33659 Alpha virt. eigenvalues -- 2.38649 2.39368 2.40347 2.44227 2.45781 Alpha virt. eigenvalues -- 2.47722 2.51694 2.54608 2.55881 2.60217 Alpha virt. eigenvalues -- 2.66970 2.70902 2.71217 2.92324 2.98892 Alpha virt. eigenvalues -- 3.02705 3.13434 3.23110 3.23403 3.29945 Alpha virt. eigenvalues -- 3.40012 3.48289 3.62564 3.84345 4.14751 Alpha virt. eigenvalues -- 4.20489 4.36334 4.45752 4.71880 Beta occ. eigenvalues -- -10.21348 -10.19926 -10.19925 -10.17528 -10.17527 Beta occ. eigenvalues -- -6.72263 -0.82432 -0.74287 -0.67417 -0.57941 Beta occ. eigenvalues -- -0.53445 -0.50242 -0.42346 -0.42118 -0.41082 Beta occ. eigenvalues -- -0.37977 -0.33724 -0.30988 -0.30112 -0.25292 Beta virt. eigenvalues -- -0.13976 0.01377 0.02610 0.09078 0.13966 Beta virt. eigenvalues -- 0.15823 0.16329 0.17380 0.18548 0.22168 Beta virt. eigenvalues -- 0.25595 0.28100 0.30630 0.31143 0.41427 Beta virt. eigenvalues -- 0.41477 0.47428 0.48106 0.54013 0.55856 Beta virt. eigenvalues -- 0.57185 0.58629 0.58990 0.59580 0.60650 Beta virt. eigenvalues -- 0.61598 0.65794 0.66809 0.73756 0.79094 Beta virt. eigenvalues -- 0.81492 0.82629 0.84437 0.84715 0.85157 Beta virt. eigenvalues -- 0.91981 0.93002 0.95621 0.98751 1.05632 Beta virt. eigenvalues -- 1.07874 1.08393 1.17194 1.18441 1.18504 Beta virt. eigenvalues -- 1.29538 1.34526 1.36065 1.39866 1.40849 Beta virt. eigenvalues -- 1.42281 1.55529 1.59042 1.62763 1.79675 Beta virt. eigenvalues -- 1.84001 1.85230 1.86827 1.90149 1.90227 Beta virt. eigenvalues -- 1.94587 1.97393 1.98630 2.06813 2.13203 Beta virt. eigenvalues -- 2.23898 2.25942 2.29431 2.29695 2.33194 Beta virt. eigenvalues -- 2.33975 2.39089 2.39273 2.40502 2.45350 Beta virt. eigenvalues -- 2.45784 2.48015 2.52554 2.54793 2.56934 Beta virt. eigenvalues -- 2.60696 2.67449 2.71203 2.71817 2.92419 Beta virt. eigenvalues -- 2.99158 3.02959 3.13532 3.23147 3.23482 Beta virt. eigenvalues -- 3.30083 3.40288 3.48366 3.63252 3.84580 Beta virt. eigenvalues -- 4.15538 4.20616 4.37193 4.46273 4.72517 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.867531 0.577942 -0.034459 -0.023657 -0.022288 0.356867 2 C 0.577942 4.820706 0.487921 -0.048172 -0.023657 -0.034576 3 C -0.034459 0.487921 4.937048 0.487919 -0.034459 0.006688 4 C -0.023657 -0.048172 0.487919 4.820706 0.577943 0.000410 5 C -0.022288 -0.023657 -0.034459 0.577943 4.867530 0.002431 6 H 0.356867 -0.034576 0.006688 0.000410 0.002431 0.642303 7 H -0.041893 0.365581 -0.053777 0.005163 -0.000034 -0.010419 8 H 0.005097 -0.042434 0.367100 -0.042434 0.005097 -0.000199 9 H -0.000034 0.005163 -0.053777 0.365581 -0.041893 0.000011 10 H 0.002431 0.000410 0.006688 -0.034576 0.356867 -0.000077 11 B 0.472385 -0.025894 -0.055577 -0.025894 0.472385 -0.044260 12 H -0.024618 0.001232 0.001036 0.001232 -0.024618 -0.001679 7 8 9 10 11 12 1 C -0.041893 0.005097 -0.000034 0.002431 0.472385 -0.024618 2 C 0.365581 -0.042434 0.005163 0.000410 -0.025894 0.001232 3 C -0.053777 0.367100 -0.053777 0.006688 -0.055577 0.001036 4 C 0.005163 -0.042434 0.365581 -0.034576 -0.025894 0.001232 5 C -0.000034 0.005097 -0.041893 0.356867 0.472385 -0.024618 6 H -0.010419 -0.000199 0.000011 -0.000077 -0.044260 -0.001679 7 H 0.647736 -0.006603 -0.000146 0.000011 0.006723 -0.000127 8 H -0.006603 0.622405 -0.006603 -0.000199 0.000522 0.000007 9 H -0.000146 -0.006603 0.647736 -0.010419 0.006723 -0.000127 10 H 0.000011 -0.000199 -0.010419 0.642303 -0.044260 -0.001679 11 B 0.006723 0.000522 0.006723 -0.044260 3.721977 0.374429 12 H -0.000127 0.000007 -0.000127 -0.001679 0.374429 0.753067 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C 0.290108 -0.018659 -0.014043 -0.000524 -0.000576 0.002366 2 C -0.018659 -0.157558 0.013542 0.000516 -0.000524 0.000577 3 C -0.014043 0.013542 0.510810 0.013542 -0.014043 -0.000023 4 C -0.000524 0.000516 0.013542 -0.157555 -0.018659 -0.000068 5 C -0.000576 -0.000524 -0.014043 -0.018659 0.290102 0.000072 6 H 0.002366 0.000577 -0.000023 -0.000068 0.000072 -0.017993 7 H -0.000061 0.001388 -0.000468 0.000033 -0.000047 0.000331 8 H -0.000090 0.000448 0.002281 0.000448 -0.000090 0.000006 9 H -0.000047 0.000033 -0.000468 0.001388 -0.000061 -0.000001 10 H 0.000072 -0.000068 -0.000023 0.000577 0.002366 0.000003 11 B 0.049628 -0.004846 -0.010750 -0.004846 0.049627 0.000166 12 H -0.000568 0.000023 -0.000037 0.000023 -0.000568 0.000060 7 8 9 10 11 12 1 C -0.000061 -0.000090 -0.000047 0.000072 0.049628 -0.000568 2 C 0.001388 0.000448 0.000033 -0.000068 -0.004846 0.000023 3 C -0.000468 0.002281 -0.000468 -0.000023 -0.010750 -0.000037 4 C 0.000033 0.000448 0.001388 0.000577 -0.004846 0.000023 5 C -0.000047 -0.000090 -0.000061 0.002366 0.049627 -0.000568 6 H 0.000331 0.000006 -0.000001 0.000003 0.000166 0.000060 7 H 0.003343 0.000173 -0.000001 -0.000001 0.000070 0.000003 8 H 0.000173 -0.026205 0.000173 0.000006 -0.000011 0.000000 9 H -0.000001 0.000173 0.003343 0.000331 0.000070 0.000003 10 H -0.000001 0.000006 0.000331 -0.017992 0.000166 0.000060 11 B 0.000070 -0.000011 0.000070 0.000166 0.186208 0.005434 12 H 0.000003 0.000000 0.000003 0.000060 0.005434 -0.018278 Mulliken charges and spin densities: 1 2 1 C -0.135304 0.307605 2 C -0.084221 -0.165128 3 C -0.062350 0.500320 4 C -0.084221 -0.165126 5 C -0.135305 0.307599 6 H 0.082500 -0.014504 7 H 0.087786 0.004764 8 H 0.098243 -0.022862 9 H 0.087786 0.004764 10 H 0.082500 -0.014503 11 B 0.140740 0.270915 12 H -0.078154 -0.013844 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 C -0.052804 0.293101 2 C 0.003565 -0.160364 3 C 0.035893 0.477458 4 C 0.003565 -0.160362 5 C -0.052805 0.293095 11 B 0.062585 0.257071 Electronic spatial extent (au): = 480.1405 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 1.7325 Z= 0.0000 Tot= 1.7325 Quadrupole moment (field-independent basis, Debye-Ang): XX= -32.4162 YY= -35.5511 ZZ= -37.5180 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.7455 YY= -0.3893 ZZ= -2.3562 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0001 YYY= 21.6012 ZZZ= 0.0000 XYY= 0.0001 XXY= 2.6563 XXZ= 0.0001 XZZ= 0.0000 YZZ= 1.0832 YYZ= -0.0002 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -301.4031 YYYY= -333.6312 ZZZZ= -39.3325 XXXY= -0.0001 XXXZ= 0.0000 YYYX= -0.0002 YYYZ= 0.0014 ZZZX= 0.0001 ZZZY= 0.0014 XXYY= -100.9496 XXZZ= -65.8342 YYZZ= -61.7131 XXYZ= 0.0002 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.877031437923D+02 E-N=-8.815836773203D+02 KE= 2.168019141428D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) 0.02394 26.91263 9.60309 8.97709 2 C(13) -0.02430 -27.31962 -9.74832 -9.11285 3 C(13) 0.05175 58.17789 20.75932 19.40606 4 C(13) -0.02430 -27.31929 -9.74820 -9.11274 5 C(13) 0.02394 26.91191 9.60284 8.97685 6 H(1) -0.00452 -20.19354 -7.20556 -6.73584 7 H(1) 0.00151 6.76552 2.41411 2.25673 8 H(1) -0.00732 -32.72045 -11.67547 -10.91437 9 H(1) 0.00151 6.76538 2.41406 2.25669 10 H(1) -0.00452 -20.19315 -7.20542 -6.73571 11 B(11) 0.00952 13.65094 4.87099 4.55346 12 H(1) -0.00329 -14.72078 -5.25274 -4.91033 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.142661 -0.155195 0.297856 2 Atom 0.055556 0.064058 -0.119613 3 Atom -0.255825 -0.238845 0.494670 4 Atom 0.055555 0.064057 -0.119611 5 Atom -0.142658 -0.155192 0.297850 6 Atom 0.020867 -0.017835 -0.003032 7 Atom 0.005366 0.001107 -0.006474 8 Atom -0.034385 0.036512 -0.002128 9 Atom 0.005366 0.001107 -0.006474 10 Atom 0.020867 -0.017835 -0.003032 11 Atom -0.057811 -0.067261 0.125071 12 Atom -0.012541 0.016163 -0.003621 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.002789 -0.000008 0.000002 2 Atom -0.005851 0.000001 -0.000002 3 Atom 0.000000 0.000000 0.000007 4 Atom 0.005851 -0.000001 -0.000002 5 Atom 0.002788 0.000008 0.000002 6 Atom -0.013666 0.000000 0.000000 7 Atom -0.003987 0.000000 0.000000 8 Atom 0.000000 0.000000 0.000000 9 Atom 0.003987 0.000000 0.000000 10 Atom 0.013665 0.000000 0.000000 11 Atom 0.000000 0.000000 0.000004 12 Atom 0.000000 0.000000 -0.000001 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.1558 -20.905 -7.460 -6.973 0.2078 0.9782 0.0000 1 C(13) Bbb -0.1421 -19.064 -6.803 -6.359 0.9782 -0.2078 0.0000 Bcc 0.2979 39.969 14.262 13.332 0.0000 0.0000 1.0000 Baa -0.1196 -16.051 -5.727 -5.354 0.0000 0.0000 1.0000 2 C(13) Bbb 0.0526 7.055 2.517 2.353 0.8910 0.4540 0.0000 Bcc 0.0670 8.996 3.210 3.001 -0.4540 0.8910 0.0000 Baa -0.2558 -34.329 -12.250 -11.451 1.0000 0.0000 0.0000 3 C(13) Bbb -0.2388 -32.051 -11.436 -10.691 0.0000 1.0000 0.0000 Bcc 0.4947 66.380 23.686 22.142 0.0000 0.0000 1.0000 Baa -0.1196 -16.051 -5.727 -5.354 0.0000 0.0000 1.0000 4 C(13) Bbb 0.0526 7.055 2.517 2.353 0.8910 -0.4540 0.0000 Bcc 0.0670 8.996 3.210 3.001 0.4540 0.8910 0.0000 Baa -0.1558 -20.905 -7.459 -6.973 -0.2078 0.9782 0.0000 5 C(13) Bbb -0.1421 -19.064 -6.802 -6.359 0.9782 0.2078 0.0000 Bcc 0.2979 39.969 14.262 13.332 0.0000 0.0000 1.0000 Baa -0.0222 -11.831 -4.222 -3.946 0.3026 0.9531 0.0000 6 H(1) Bbb -0.0030 -1.618 -0.577 -0.540 0.0000 0.0000 1.0000 Bcc 0.0252 13.449 4.799 4.486 0.9531 -0.3026 0.0000 Baa -0.0065 -3.454 -1.232 -1.152 0.0000 0.0000 1.0000 7 H(1) Bbb -0.0013 -0.685 -0.244 -0.228 0.5142 0.8576 0.0000 Bcc 0.0078 4.139 1.477 1.381 0.8576 -0.5142 0.0000 Baa -0.0344 -18.346 -6.546 -6.120 1.0000 0.0000 0.0000 8 H(1) Bbb -0.0021 -1.135 -0.405 -0.379 0.0000 0.0000 1.0000 Bcc 0.0365 19.481 6.951 6.498 0.0000 1.0000 0.0000 Baa -0.0065 -3.454 -1.232 -1.152 0.0000 0.0000 1.0000 9 H(1) Bbb -0.0013 -0.685 -0.244 -0.228 -0.5142 0.8577 0.0000 Bcc 0.0078 4.139 1.477 1.381 0.8577 0.5142 0.0000 Baa -0.0222 -11.831 -4.221 -3.946 -0.3026 0.9531 0.0000 10 H(1) Bbb -0.0030 -1.618 -0.577 -0.540 0.0000 0.0000 1.0000 Bcc 0.0252 13.449 4.799 4.486 0.9531 0.3026 0.0000 Baa -0.0673 -11.516 -4.109 -3.841 0.0000 1.0000 0.0000 11 B(11) Bbb -0.0578 -9.898 -3.532 -3.302 1.0000 0.0000 0.0000 Bcc 0.1251 21.414 7.641 7.143 0.0000 0.0000 1.0000 Baa -0.0125 -6.692 -2.388 -2.232 1.0000 0.0000 0.0000 12 H(1) Bbb -0.0036 -1.932 -0.689 -0.645 0.0000 0.0000 1.0000 Bcc 0.0162 8.624 3.077 2.877 0.0000 1.0000 0.0000 --------------------------------------------------------------------------------- 1|1| IMPERIAL COLLEGE-CHWS-288|FOpt|UB3LYP|6-31G(d,p)|C5H6B1(2)|KN812| 18-Oct-2014|0||# opt=tight ub3lyp/6-31g(d,p) geom=connectivity integra l=grid=ultrafine||Boratabenzene 6-31G Optimisation (d,p)||0,2|C,-1.312 3786528,0.7047502852,0.0000080989|C,-1.2487751554,-0.6704152709,-0.000 0068949|C,-0.000052624,-1.3470120203,-0.000016797|C,1.2487233461,-0.67 05091431,-0.0000060571|C,1.3124324975,0.7046501051,0.0000089083|H,-2.2 993549915,1.1650644893,0.0000221049|H,-2.1512428874,-1.2794581758,-0.0 000077752|H,-0.0000925266,-2.4347065649,-0.0000262551|H,2.1511431097,- 1.2796232342,-0.0000063689|H,2.2994436062,1.1648897684,0.0000236205|B, 0.0000584671,1.5296308813,-0.0000009598|H,0.0001038112,2.7248728799,0. 0000403755||Version=EM64W-G09RevD.01|State=2-A|HF=-218.9560888|S2=0.77 569|S2-1=0.|S2A=0.750396|RMSD=3.551e-009|RMSF=4.015e-006|Dipole=-0.000 0282,-0.6816212,-0.0000119|Quadrupole=2.0412435,-0.2894543,-1.7517892, -0.0000946,0.0000013,-0.0000174|PG=C01 [X(C5H6B1)]||@ IT IS THE GODS' CUSTOM TO BRING LOW ALL THINGS OF SURPASSING GREATNESS. -- HERODOTUS IT IS THE LOFTY PINE THAT BY THE STORM IS OFTENER TOSSED; TOWERS FALL WITH HEAVIER CRASH WHICH HIGHER SOAR. -- HORACE THE BIGGER THEY COME, THE HARDER THEY FALL. -- BOB FITZSIMONS HEAVYWEIGHT CHAMPION, 1897-1899 Job cpu time: 0 days 0 hours 2 minutes 58.0 seconds. File lengths (MBytes): RWF= 14 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Sat Oct 18 10:35:34 2014.