Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 3272. 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. 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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 09-Mar-2015 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\am7412\inorganic comp\Aromaticity project\boratabenzen e\boratabenzene optimisation.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=tight b3lyp/6-31g(d,p) geom=connectivity integral=grid=ultrafine scf=conver=9 ---------------------------------------------------------------------- 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=-5/1,2,3; 4//1; 5/5=2,6=9,38=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=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,6=9,38=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 optimisation -------------------------- Symbolic Z-matrix: Charge = -1 Multiplicity = 1 C 0. 1.20765 -0.66437 C 0. 0. -1.36101 C 0. -1.20765 -0.66437 C 0. -1.20754 0.73252 C 0. 1.20754 0.73252 H 0. 2.15949 -1.21496 H 0. 0. -2.46067 H 0. -2.15949 -1.21496 H 0. -2.15967 1.28274 H 0. 0. 2.52869 H 0. 2.15967 1.28274 B 0. 0. 1.42893 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3942 estimate D2E/DX2 ! ! R2 R(1,5) 1.3969 estimate D2E/DX2 ! ! R3 R(1,6) 1.0996 estimate D2E/DX2 ! ! R4 R(2,3) 1.3942 estimate D2E/DX2 ! ! R5 R(2,7) 1.0997 estimate D2E/DX2 ! ! R6 R(3,4) 1.3969 estimate D2E/DX2 ! ! R7 R(3,8) 1.0996 estimate D2E/DX2 ! ! R8 R(4,9) 1.0997 estimate D2E/DX2 ! ! R9 R(4,12) 1.394 estimate D2E/DX2 ! ! R10 R(5,11) 1.0997 estimate D2E/DX2 ! ! R11 R(5,12) 1.394 estimate D2E/DX2 ! ! R12 R(10,12) 1.0998 estimate D2E/DX2 ! ! A1 A(2,1,5) 119.9742 estimate D2E/DX2 ! ! A2 A(2,1,6) 119.974 estimate D2E/DX2 ! ! A3 A(5,1,6) 120.0518 estimate D2E/DX2 ! ! A4 A(1,2,3) 120.0423 estimate D2E/DX2 ! ! A5 A(1,2,7) 119.9788 estimate D2E/DX2 ! ! A6 A(3,2,7) 119.9788 estimate D2E/DX2 ! ! A7 A(2,3,4) 119.9742 estimate D2E/DX2 ! ! A8 A(2,3,8) 119.974 estimate D2E/DX2 ! ! A9 A(4,3,8) 120.0518 estimate D2E/DX2 ! ! A10 A(3,4,9) 120.018 estimate D2E/DX2 ! ! A11 A(3,4,12) 119.9775 estimate D2E/DX2 ! ! A12 A(9,4,12) 120.0045 estimate D2E/DX2 ! ! A13 A(1,5,11) 120.018 estimate D2E/DX2 ! ! A14 A(1,5,12) 119.9775 estimate D2E/DX2 ! ! A15 A(11,5,12) 120.0045 estimate D2E/DX2 ! ! A16 A(4,12,5) 120.0544 estimate D2E/DX2 ! ! A17 A(4,12,10) 119.9728 estimate D2E/DX2 ! ! A18 A(5,12,10) 119.9728 estimate D2E/DX2 ! ! D1 D(5,1,2,3) 0.0 estimate D2E/DX2 ! ! D2 D(5,1,2,7) 180.0 estimate D2E/DX2 ! ! D3 D(6,1,2,3) 180.0 estimate D2E/DX2 ! ! D4 D(6,1,2,7) 0.0 estimate D2E/DX2 ! ! D5 D(2,1,5,11) 180.0 estimate D2E/DX2 ! ! D6 D(2,1,5,12) 0.0 estimate D2E/DX2 ! ! D7 D(6,1,5,11) 0.0 estimate D2E/DX2 ! ! D8 D(6,1,5,12) 180.0 estimate D2E/DX2 ! ! D9 D(1,2,3,4) 0.0 estimate D2E/DX2 ! ! D10 D(1,2,3,8) 180.0 estimate D2E/DX2 ! ! D11 D(7,2,3,4) 180.0 estimate D2E/DX2 ! ! D12 D(7,2,3,8) 0.0 estimate D2E/DX2 ! ! D13 D(2,3,4,9) 180.0 estimate D2E/DX2 ! ! D14 D(2,3,4,12) 0.0 estimate D2E/DX2 ! ! D15 D(8,3,4,9) 0.0 estimate D2E/DX2 ! ! D16 D(8,3,4,12) 180.0 estimate D2E/DX2 ! ! D17 D(3,4,12,5) 0.0 estimate D2E/DX2 ! ! D18 D(3,4,12,10) 180.0 estimate D2E/DX2 ! ! D19 D(9,4,12,5) 180.0 estimate D2E/DX2 ! ! D20 D(9,4,12,10) 0.0 estimate D2E/DX2 ! ! D21 D(1,5,12,4) 0.0 estimate D2E/DX2 ! ! D22 D(1,5,12,10) 180.0 estimate D2E/DX2 ! ! D23 D(11,5,12,4) 180.0 estimate D2E/DX2 ! ! D24 D(11,5,12,10) 0.0 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 0.000000 1.207653 -0.664369 2 6 0 0.000000 0.000000 -1.361013 3 6 0 0.000000 -1.207653 -0.664369 4 6 0 0.000000 -1.207540 0.732522 5 6 0 0.000000 1.207540 0.732522 6 1 0 0.000000 2.159491 -1.214957 7 1 0 0.000000 0.000000 -2.460668 8 1 0 0.000000 -2.159491 -1.214957 9 1 0 0.000000 -2.159673 1.282739 10 1 0 0.000000 0.000000 2.528692 11 1 0 0.000000 2.159673 1.282739 12 5 0 0.000000 0.000000 1.428932 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394181 0.000000 3 C 2.415306 1.394181 0.000000 4 C 2.790065 2.416825 1.396891 0.000000 5 C 1.396891 2.416825 2.790065 2.415080 0.000000 6 H 1.099610 2.164425 3.411863 3.889675 2.167692 7 H 2.164513 1.099655 2.164513 3.413886 3.413886 8 H 3.411863 2.164425 1.099610 2.167692 3.889675 9 H 3.889745 3.413739 2.167388 1.099680 3.411870 10 H 3.413805 3.889706 3.413805 2.164343 2.164343 11 H 2.167388 3.413739 3.889745 3.411870 1.099680 12 B 2.416678 2.789945 2.416678 1.393965 1.393965 6 7 8 9 10 6 H 0.000000 7 H 2.493030 0.000000 8 H 4.318982 2.493030 0.000000 9 H 4.989355 4.321723 2.497696 0.000000 10 H 4.321841 4.989361 4.321841 2.493308 0.000000 11 H 2.497696 4.321723 4.989355 4.319346 2.493308 12 B 3.413730 3.889600 3.413730 2.164615 1.099760 11 12 11 H 0.000000 12 B 2.164615 0.000000 Stoichiometry C5H6B(1-) Framework group C2V[C2(HBCH),SGV(C4H4)] Deg. of freedom 11 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.207653 0.664369 2 6 0 0.000000 0.000000 1.361013 3 6 0 0.000000 -1.207653 0.664369 4 6 0 0.000000 -1.207540 -0.732522 5 6 0 0.000000 1.207540 -0.732522 6 1 0 0.000000 2.159491 1.214957 7 1 0 0.000000 0.000000 2.460668 8 1 0 0.000000 -2.159491 1.214957 9 1 0 0.000000 -2.159673 -1.282739 10 1 0 0.000000 0.000000 -2.528692 11 1 0 0.000000 2.159673 -1.282739 12 5 0 0.000000 0.000000 -1.428932 --------------------------------------------------------------------- Rotational constants (GHZ): 5.8091177 5.6912666 2.8747942 Standard basis: 6-31G(d,p) (6D, 7F) There are 52 symmetry adapted cartesian basis functions of A1 symmetry. There are 12 symmetry adapted cartesian basis functions of A2 symmetry. There are 18 symmetry adapted cartesian basis functions of B1 symmetry. There are 38 symmetry adapted cartesian basis functions of B2 symmetry. There are 52 symmetry adapted basis functions of A1 symmetry. There are 12 symmetry adapted basis functions of A2 symmetry. There are 18 symmetry adapted basis functions of B1 symmetry. There are 38 symmetry adapted basis functions of B2 symmetry. 120 basis functions, 210 primitive gaussians, 120 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 193.2938733013 Hartrees. NAtoms= 12 NActive= 12 NUniq= 8 SFac= 2.25D+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= 1.08D-03 NBF= 52 12 18 38 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 52 12 18 38 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 orbital symmetries: Occupied (A1) (B2) (A1) (B2) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (A1) (B1) (A1) (B2) (A2) (B1) Virtual (A2) (B1) (A1) (B1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B1) (A1) (B2) (A1) (B1) (B2) (A2) (A1) (B2) (A1) (B1) (A2) (B1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A2) (B1) (A1) (A1) (B1) (A2) (A2) (B1) (B2) (A1) (A1) (B2) (A1) (B2) (B2) (A1) (B1) (A2) (A1) (A1) (B1) (B2) (A2) (B1) (A1) (B2) (B2) (B1) (A1) (B1) (A2) (B2) (A1) (B2) (A1) (B2) (B1) (A2) (A2) (B1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (B2) (A1) (A1) (A1) (B2) (A1) (A1) (B2) (A1) The electronic state of the initial guess is 1-A1. Keep R1 ints in memory in symmetry-blocked form, NReq=33472662. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. 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(RB3LYP) = -218.990116638 A.U. after 14 cycles NFock= 14 Conv=0.70D-09 -V/T= 2.0063 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (A1) (B2) (B2) (A1) (B1) (B2) (A1) (A2) (B1) Virtual (A2) (B1) (A1) (B2) (A1) (A1) (B2) (B1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B1) (B2) (B1) (A1) (A2) (A1) (B2) (B1) (A2) (A1) (B2) (B1) (B2) (A1) (A1) (B2) (A1) (A1) (A1) (B2) (B2) (A1) (A1) (B2) (B2) (B1) (A1) (A2) (A1) (B1) (A2) (B2) (A2) (B1) (A1) (A1) (B2) (A1) (B2) (A1) (A2) (B2) (B1) (A1) (B1) (A1) (B2) (A2) (B1) (A1) (B2) (B1) (B2) (A2) (B1) (A1) (B2) (A1) (B2) (A1) (B2) (A2) (B1) (A2) (B1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (B2) (A1) (A1) (A1) (A1) (B2) (A1) (B2) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -9.97853 -9.97851 -9.97266 -9.92661 -9.92660 Alpha occ. eigenvalues -- -6.41759 -0.60868 -0.51492 -0.46289 -0.36628 Alpha occ. eigenvalues -- -0.32526 -0.29245 -0.20251 -0.20023 -0.19569 Alpha occ. eigenvalues -- -0.17106 -0.13555 -0.08254 -0.07954 -0.03008 Alpha occ. eigenvalues -- 0.00495 Alpha virt. eigenvalues -- 0.21932 0.24683 0.27077 0.31961 0.33852 Alpha virt. eigenvalues -- 0.35377 0.35566 0.39654 0.45099 0.47661 Alpha virt. eigenvalues -- 0.50434 0.51396 0.52210 0.61120 0.62457 Alpha virt. eigenvalues -- 0.66493 0.68059 0.73466 0.76490 0.78875 Alpha virt. eigenvalues -- 0.80356 0.80757 0.81700 0.86509 0.87173 Alpha virt. eigenvalues -- 0.92438 0.93080 0.95036 1.00200 1.00378 Alpha virt. eigenvalues -- 1.02509 1.03078 1.05159 1.09435 1.11585 Alpha virt. eigenvalues -- 1.13049 1.21502 1.28047 1.28650 1.30310 Alpha virt. eigenvalues -- 1.34226 1.41558 1.41739 1.41794 1.49952 Alpha virt. eigenvalues -- 1.57007 1.60049 1.62188 1.62583 1.64700 Alpha virt. eigenvalues -- 1.75662 1.88671 1.93499 2.08586 2.10874 Alpha virt. eigenvalues -- 2.14668 2.15658 2.15849 2.16028 2.21300 Alpha virt. eigenvalues -- 2.21782 2.26238 2.27274 2.44599 2.51773 Alpha virt. eigenvalues -- 2.52619 2.55109 2.56253 2.58589 2.60148 Alpha virt. eigenvalues -- 2.60774 2.60925 2.61900 2.68039 2.69362 Alpha virt. eigenvalues -- 2.69975 2.74780 2.79017 2.79070 2.85922 Alpha virt. eigenvalues -- 2.96844 2.99589 3.03978 3.19326 3.25285 Alpha virt. eigenvalues -- 3.28465 3.40825 3.42358 3.46400 3.55326 Alpha virt. eigenvalues -- 3.69993 3.72918 3.89528 4.19769 4.42344 Alpha virt. eigenvalues -- 4.42793 4.66768 4.70824 5.01083 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.888828 0.513322 -0.039223 -0.035840 0.587068 0.320987 2 C 0.513322 5.031755 0.513322 -0.026792 -0.026792 -0.075801 3 C -0.039223 0.513322 4.888828 0.587068 -0.035840 0.007551 4 C -0.035840 -0.026792 0.587068 4.677828 -0.008112 0.000248 5 C 0.587068 -0.026792 -0.035840 -0.008112 4.677828 -0.054794 6 H 0.320987 -0.075801 0.007551 0.000248 -0.054794 0.846757 7 H -0.056062 0.341974 -0.056062 0.005771 0.005771 -0.009911 8 H 0.007551 -0.075801 0.320987 -0.054794 0.000248 -0.000213 9 H 0.001086 0.009229 -0.046675 0.313739 0.004354 0.000023 10 H 0.001293 0.003300 0.001293 -0.028636 -0.028636 -0.000399 11 H -0.046675 0.009229 0.001086 0.004354 0.313739 -0.015162 12 B -0.015680 -0.109668 -0.015680 0.591227 0.591227 0.012216 7 8 9 10 11 12 1 C -0.056062 0.007551 0.001086 0.001293 -0.046675 -0.015680 2 C 0.341974 -0.075801 0.009229 0.003300 0.009229 -0.109668 3 C -0.056062 0.320987 -0.046675 0.001293 0.001086 -0.015680 4 C 0.005771 -0.054794 0.313739 -0.028636 0.004354 0.591227 5 C 0.005771 0.000248 0.004354 -0.028636 0.313739 0.591227 6 H -0.009911 -0.000213 0.000023 -0.000399 -0.015162 0.012216 7 H 0.807558 -0.009911 -0.000263 0.000031 -0.000263 0.001022 8 H -0.009911 0.846757 -0.015162 -0.000399 0.000023 0.012216 9 H -0.000263 -0.015162 0.861269 -0.007049 -0.000328 -0.069693 10 H 0.000031 -0.000399 -0.007049 0.961031 -0.007049 0.304863 11 H -0.000263 0.000023 -0.000328 -0.007049 0.861269 -0.069693 12 B 0.001022 0.012216 -0.069693 0.304863 -0.069693 3.961576 Mulliken charges: 1 1 C -0.126655 2 C -0.107276 3 C -0.126655 4 C -0.026059 5 C -0.026059 6 H -0.031503 7 H -0.029653 8 H -0.031503 9 H -0.050529 10 H -0.199642 11 H -0.050529 12 B -0.193935 Sum of Mulliken charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.158158 2 C -0.136929 3 C -0.158158 4 C -0.076589 5 C -0.076589 12 B -0.393577 Electronic spatial extent (au): = 475.7408 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 2.5932 Tot= 2.5932 Quadrupole moment (field-independent basis, Debye-Ang): XX= -41.3527 YY= -43.5121 ZZ= -48.7390 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.1818 YY= 1.0225 ZZ= -4.2044 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 22.0451 XYY= 0.0000 XXY= 0.0000 XXZ= 1.7115 XZZ= 0.0000 YZZ= 0.0000 YYZ= 3.4176 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -45.8838 YYYY= -348.3388 ZZZZ= -394.8857 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -67.1400 XXZZ= -68.6787 YYZZ= -117.3632 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.932938733013D+02 E-N=-9.027776302071D+02 KE= 2.176220046383D+02 Symmetry A1 KE= 1.343867576451D+02 Symmetry A2 KE= 2.163272120455D+00 Symmetry B1 KE= 3.779115379762D+00 Symmetry B2 KE= 7.729285949294D+01 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.000000000 0.015031765 0.003974165 2 6 0.000000000 0.000000000 -0.019063641 3 6 0.000000000 -0.015031765 0.003974165 4 6 0.000000000 -0.075969869 -0.039837914 5 6 0.000000000 0.075969869 -0.039837914 6 1 0.000000000 -0.003534826 -0.002497967 7 1 0.000000000 0.000000000 0.004480730 8 1 0.000000000 0.003534826 -0.002497967 9 1 0.000000000 -0.003992129 -0.008370520 10 1 0.000000000 0.000000000 0.069139822 11 1 0.000000000 0.003992129 -0.008370520 12 5 0.000000000 0.000000000 0.038907563 ------------------------------------------------------------------- Cartesian Forces: Max 0.075969869 RMS 0.024769798 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.094110727 RMS 0.021523694 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 -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.02145 0.02148 0.02156 0.02166 0.02253 Eigenvalues --- 0.02389 0.02442 0.02585 0.02698 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.22000 0.22000 0.22000 0.33709 0.33718 Eigenvalues --- 0.33718 0.33720 0.33725 0.33725 0.41974 Eigenvalues --- 0.42248 0.46140 0.46466 0.46617 0.46619 RFO step: Lambda=-5.39475468D-02 EMin= 2.14479548D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.863 Iteration 1 RMS(Cart)= 0.06511975 RMS(Int)= 0.00115791 Iteration 2 RMS(Cart)= 0.00150474 RMS(Int)= 0.00021820 Iteration 3 RMS(Cart)= 0.00000059 RMS(Int)= 0.00021820 ClnCor: largest displacement from symmetrization is 1.27D-10 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63462 0.01575 0.00000 0.02017 0.01983 2.65445 R2 2.63974 0.00582 0.00000 0.00973 0.00972 2.64947 R3 2.07796 -0.00181 0.00000 -0.00399 -0.00399 2.07397 R4 2.63462 0.01575 0.00000 0.02017 0.01983 2.65445 R5 2.07805 -0.00448 0.00000 -0.00988 -0.00988 2.06817 R6 2.63974 0.00582 0.00000 0.00973 0.00972 2.64947 R7 2.07796 -0.00181 0.00000 -0.00399 -0.00399 2.07397 R8 2.07809 -0.00073 0.00000 -0.00161 -0.00161 2.07648 R9 2.63421 0.09411 0.00000 0.16199 0.16232 2.79653 R10 2.07809 -0.00073 0.00000 -0.00161 -0.00161 2.07648 R11 2.63421 0.09411 0.00000 0.16199 0.16232 2.79653 R12 2.07825 0.06914 0.00000 0.15253 0.15253 2.23077 A1 2.09394 0.00953 0.00000 0.01851 0.01817 2.11211 A2 2.09394 -0.00885 0.00000 -0.02573 -0.02556 2.06839 A3 2.09530 -0.00068 0.00000 0.00722 0.00739 2.10269 A4 2.09513 0.01343 0.00000 0.01931 0.01863 2.11376 A5 2.09403 -0.00671 0.00000 -0.00966 -0.00932 2.08471 A6 2.09403 -0.00671 0.00000 -0.00966 -0.00932 2.08471 A7 2.09394 0.00953 0.00000 0.01851 0.01817 2.11211 A8 2.09394 -0.00885 0.00000 -0.02573 -0.02556 2.06839 A9 2.09530 -0.00068 0.00000 0.00722 0.00739 2.10269 A10 2.09471 -0.00763 0.00000 -0.03825 -0.03841 2.05630 A11 2.09400 -0.00396 0.00000 -0.00097 -0.00064 2.09337 A12 2.09447 0.01159 0.00000 0.03922 0.03905 2.13352 A13 2.09471 -0.00763 0.00000 -0.03825 -0.03841 2.05630 A14 2.09400 -0.00396 0.00000 -0.00097 -0.00064 2.09337 A15 2.09447 0.01159 0.00000 0.03922 0.03905 2.13352 A16 2.09534 -0.02457 0.00000 -0.05440 -0.05369 2.04165 A17 2.09392 0.01228 0.00000 0.02720 0.02685 2.12077 A18 2.09392 0.01228 0.00000 0.02720 0.02685 2.12077 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D16 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D21 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D24 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.094111 0.000015 NO RMS Force 0.021524 0.000010 NO Maximum Displacement 0.293012 0.000060 NO RMS Displacement 0.064780 0.000040 NO Predicted change in Energy=-2.886793D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.223229 -0.671704 2 6 0 0.000000 0.000000 -1.362228 3 6 0 0.000000 -1.223229 -0.671704 4 6 0 0.000000 -1.261641 0.729806 5 6 0 0.000000 1.261641 0.729806 6 1 0 0.000000 2.153503 -1.254023 7 1 0 0.000000 0.000000 -2.456653 8 1 0 0.000000 -2.153503 -1.254023 9 1 0 0.000000 -2.247172 1.215756 10 1 0 0.000000 0.000000 2.683748 11 1 0 0.000000 2.247172 1.215756 12 5 0 0.000000 0.000000 1.503274 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404675 0.000000 3 C 2.446457 1.404675 0.000000 4 C 2.852860 2.443019 1.402037 0.000000 5 C 1.402037 2.443019 2.852860 2.523282 0.000000 6 H 1.097499 2.156219 3.426574 3.949530 2.175085 7 H 2.163870 1.094426 2.163870 3.427136 3.427136 8 H 3.426574 2.156219 1.097499 2.175085 3.949530 9 H 3.950467 3.419910 2.147316 1.098826 3.542304 10 H 3.571462 4.045975 3.571462 2.325860 2.325860 11 H 2.147316 3.419910 3.950467 3.542304 1.098826 12 B 2.495359 2.865501 2.495359 1.479861 1.479861 6 7 8 9 10 6 H 0.000000 7 H 2.466555 0.000000 8 H 4.307005 2.466555 0.000000 9 H 5.046360 4.305389 2.471555 0.000000 10 H 4.488163 5.140401 4.488163 2.684172 0.000000 11 H 2.471555 4.305389 5.046360 4.494344 2.684172 12 B 3.498608 3.959927 3.498608 2.265491 1.180474 11 12 11 H 0.000000 12 B 2.265491 0.000000 Stoichiometry C5H6B(1-) Framework group C2V[C2(HBCH),SGV(C4H4)] Deg. of freedom 11 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.223229 0.676358 2 6 0 0.000000 0.000000 1.366881 3 6 0 0.000000 -1.223229 0.676358 4 6 0 0.000000 -1.261641 -0.725153 5 6 0 0.000000 1.261641 -0.725153 6 1 0 0.000000 2.153503 1.258676 7 1 0 0.000000 0.000000 2.461307 8 1 0 0.000000 -2.153503 1.258676 9 1 0 0.000000 -2.247172 -1.211103 10 1 0 0.000000 0.000000 -2.679094 11 1 0 0.000000 2.247172 -1.211103 12 5 0 0.000000 0.000000 -1.498620 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6023149 5.3971026 2.7488972 Standard basis: 6-31G(d,p) (6D, 7F) There are 52 symmetry adapted cartesian basis functions of A1 symmetry. There are 12 symmetry adapted cartesian basis functions of A2 symmetry. There are 18 symmetry adapted cartesian basis functions of B1 symmetry. There are 38 symmetry adapted cartesian basis functions of B2 symmetry. There are 52 symmetry adapted basis functions of A1 symmetry. There are 12 symmetry adapted basis functions of A2 symmetry. There are 18 symmetry adapted basis functions of B1 symmetry. There are 38 symmetry adapted basis functions of B2 symmetry. 120 basis functions, 210 primitive gaussians, 120 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 189.4372371977 Hartrees. NAtoms= 12 NActive= 12 NUniq= 8 SFac= 2.25D+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= 1.17D-03 NBF= 52 12 18 38 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 52 12 18 38 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\am7412\inorganic comp\Aromaticity project\boratabenzene\boratabenzene optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (A1) (B2) (B2) (A1) (B1) (B2) (A1) (A2) (B1) Virtual (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) ExpMin= 1.27D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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. Keep R1 ints in memory in symmetry-blocked form, NReq=33472662. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. 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(RB3LYP) = -219.017964853 A.U. after 13 cycles NFock= 13 Conv=0.71D-09 -V/T= 2.0089 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.000000000 0.000862360 0.005174929 2 6 0.000000000 0.000000000 -0.006984631 3 6 0.000000000 -0.000862360 0.005174929 4 6 0.000000000 -0.016721182 -0.011098967 5 6 0.000000000 0.016721182 -0.011098967 6 1 0.000000000 -0.001464904 -0.000847614 7 1 0.000000000 0.000000000 0.001342666 8 1 0.000000000 0.001464904 -0.000847614 9 1 0.000000000 -0.000661243 -0.003756074 10 1 0.000000000 0.000000000 0.018199824 11 1 0.000000000 0.000661243 -0.003756074 12 5 0.000000000 0.000000000 0.008497593 ------------------------------------------------------------------- Cartesian Forces: Max 0.018199824 RMS 0.006122515 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021422815 RMS 0.005210836 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 -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -2.78D-02 DEPred=-2.89D-02 R= 9.65D-01 TightC=F SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 8.9996D-01 Trust test= 9.65D-01 RLast= 3.00D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02144 0.02147 0.02156 0.02166 0.02249 Eigenvalues --- 0.02404 0.02456 0.02574 0.02698 0.15932 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.21764 0.22000 0.22030 0.33439 0.33718 Eigenvalues --- 0.33720 0.33724 0.33725 0.33847 0.41639 Eigenvalues --- 0.42142 0.45927 0.46464 0.46618 0.48347 RFO step: Lambda=-7.24579594D-04 EMin= 2.14441172D-02 Quartic linear search produced a step of 0.42660. Iteration 1 RMS(Cart)= 0.03389835 RMS(Int)= 0.00057435 Iteration 2 RMS(Cart)= 0.00069774 RMS(Int)= 0.00014999 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00014999 ClnCor: largest displacement from symmetrization is 8.19D-11 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65445 0.00124 0.00846 -0.00853 -0.00030 2.65415 R2 2.64947 -0.00149 0.00415 -0.00903 -0.00489 2.64458 R3 2.07397 -0.00079 -0.00170 -0.00158 -0.00328 2.07069 R4 2.65445 0.00124 0.00846 -0.00853 -0.00030 2.65415 R5 2.06817 -0.00134 -0.00422 -0.00130 -0.00551 2.06265 R6 2.64947 -0.00149 0.00415 -0.00903 -0.00489 2.64458 R7 2.07397 -0.00079 -0.00170 -0.00158 -0.00328 2.07069 R8 2.07648 -0.00107 -0.00069 -0.00380 -0.00448 2.07200 R9 2.79653 0.02142 0.06925 -0.00503 0.06444 2.86097 R10 2.07648 -0.00107 -0.00069 -0.00380 -0.00448 2.07200 R11 2.79653 0.02142 0.06925 -0.00503 0.06444 2.86097 R12 2.23077 0.01820 0.06507 0.00940 0.07446 2.30524 A1 2.11211 0.00399 0.00775 0.01124 0.01875 2.13086 A2 2.06839 -0.00355 -0.01090 -0.01290 -0.02368 2.04470 A3 2.10269 -0.00044 0.00315 0.00166 0.00493 2.10762 A4 2.11376 0.00053 0.00795 -0.01822 -0.01074 2.10302 A5 2.08471 -0.00027 -0.00397 0.00911 0.00537 2.09008 A6 2.08471 -0.00027 -0.00397 0.00911 0.00537 2.09008 A7 2.11211 0.00399 0.00775 0.01124 0.01875 2.13086 A8 2.06839 -0.00355 -0.01090 -0.01290 -0.02368 2.04470 A9 2.10269 -0.00044 0.00315 0.00166 0.00493 2.10762 A10 2.05630 -0.00359 -0.01639 -0.02072 -0.03722 2.01907 A11 2.09337 -0.00042 -0.00027 0.00447 0.00442 2.09779 A12 2.13352 0.00401 0.01666 0.01626 0.03280 2.16632 A13 2.05630 -0.00359 -0.01639 -0.02072 -0.03722 2.01907 A14 2.09337 -0.00042 -0.00027 0.00447 0.00442 2.09779 A15 2.13352 0.00401 0.01666 0.01626 0.03280 2.16632 A16 2.04165 -0.00766 -0.02290 -0.01319 -0.03560 2.00605 A17 2.12077 0.00383 0.01145 0.00660 0.01780 2.13857 A18 2.12077 0.00383 0.01145 0.00660 0.01780 2.13857 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D16 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D21 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D24 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.021423 0.000015 NO RMS Force 0.005211 0.000010 NO Maximum Displacement 0.152071 0.000060 NO RMS Displacement 0.033801 0.000040 NO Predicted change in Energy=-1.828595D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.219366 -0.668083 2 6 0 0.000000 0.000000 -1.365087 3 6 0 0.000000 -1.219366 -0.668083 4 6 0 0.000000 -1.276423 0.730202 5 6 0 0.000000 1.276423 0.730202 6 1 0 0.000000 2.137366 -1.266393 7 1 0 0.000000 0.000000 -2.456595 8 1 0 0.000000 -2.137366 -1.266393 9 1 0 0.000000 -2.283094 1.164740 10 1 0 0.000000 0.000000 2.764220 11 1 0 0.000000 2.283094 1.164740 12 5 0 0.000000 0.000000 1.544342 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404517 0.000000 3 C 2.438733 1.404517 0.000000 4 C 2.860798 2.453465 1.399449 0.000000 5 C 1.399449 2.453465 2.860798 2.552845 0.000000 6 H 1.095764 2.139643 3.409637 3.954787 2.174308 7 H 2.164631 1.091509 2.164631 3.432919 3.432919 8 H 3.409637 2.139643 1.095764 2.174308 3.954787 9 H 3.953033 3.407718 2.119140 1.096453 3.585942 10 H 3.642466 4.129307 3.642466 2.401350 2.401350 11 H 2.119140 3.407718 3.953033 3.585942 1.096453 12 B 2.526198 2.909428 2.526198 1.513961 1.513961 6 7 8 9 10 6 H 0.000000 7 H 2.446409 0.000000 8 H 4.274732 2.446409 0.000000 9 H 5.044886 4.280956 2.435496 0.000000 10 H 4.562255 5.220815 4.562255 2.787625 0.000000 11 H 2.435496 4.280956 5.044886 4.566188 2.787625 12 B 3.531085 4.000937 3.531085 2.314436 1.219878 11 12 11 H 0.000000 12 B 2.314436 0.000000 Stoichiometry C5H6B(1-) Framework group C2V[C2(HBCH),SGV(C4H4)] Deg. of freedom 11 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.219366 0.677374 2 6 0 0.000000 0.000000 1.374378 3 6 0 0.000000 -1.219366 0.677374 4 6 0 0.000000 -1.276423 -0.720911 5 6 0 0.000000 1.276423 -0.720911 6 1 0 0.000000 2.137366 1.275684 7 1 0 0.000000 0.000000 2.465886 8 1 0 0.000000 -2.137366 1.275684 9 1 0 0.000000 -2.283094 -1.155449 10 1 0 0.000000 0.000000 -2.754929 11 1 0 0.000000 2.283094 -1.155449 12 5 0 0.000000 0.000000 -1.535051 --------------------------------------------------------------------- Rotational constants (GHZ): 5.5044131 5.3478478 2.7125005 Standard basis: 6-31G(d,p) (6D, 7F) There are 52 symmetry adapted cartesian basis functions of A1 symmetry. There are 12 symmetry adapted cartesian basis functions of A2 symmetry. There are 18 symmetry adapted cartesian basis functions of B1 symmetry. There are 38 symmetry adapted cartesian basis functions of B2 symmetry. There are 52 symmetry adapted basis functions of A1 symmetry. There are 12 symmetry adapted basis functions of A2 symmetry. There are 18 symmetry adapted basis functions of B1 symmetry. There are 38 symmetry adapted basis functions of B2 symmetry. 120 basis functions, 210 primitive gaussians, 120 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 188.3928760651 Hartrees. NAtoms= 12 NActive= 12 NUniq= 8 SFac= 2.25D+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= 1.21D-03 NBF= 52 12 18 38 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 52 12 18 38 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\am7412\inorganic comp\Aromaticity project\boratabenzene\boratabenzene optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (A1) (B2) (B2) (A1) (B1) (A1) (B2) (A2) (B1) Virtual (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) ExpMin= 1.27D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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. Keep R1 ints in memory in symmetry-blocked form, NReq=33472662. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. 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(RB3LYP) = -219.020500036 A.U. after 12 cycles NFock= 12 Conv=0.99D-09 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.000000000 -0.001245311 0.000443947 2 6 0.000000000 0.000000000 -0.000451518 3 6 0.000000000 0.001245311 0.000443947 4 6 0.000000000 -0.000978106 -0.000814573 5 6 0.000000000 0.000978106 -0.000814573 6 1 0.000000000 0.001002759 0.000344631 7 1 0.000000000 0.000000000 -0.000081232 8 1 0.000000000 -0.001002759 0.000344631 9 1 0.000000000 -0.000114027 0.000608165 10 1 0.000000000 0.000000000 -0.000668923 11 1 0.000000000 0.000114027 0.000608165 12 5 0.000000000 0.000000000 0.000037335 ------------------------------------------------------------------- Cartesian Forces: Max 0.001245311 RMS 0.000537739 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000963021 RMS 0.000396110 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 Update second derivatives using D2CorX and points 1 2 3 DE= -2.54D-03 DEPred=-1.83D-03 R= 1.39D+00 TightC=F SS= 1.41D+00 RLast= 1.51D-01 DXNew= 8.4853D-01 4.5398D-01 Trust test= 1.39D+00 RLast= 1.51D-01 DXMaxT set to 5.05D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02144 0.02147 0.02156 0.02166 0.02245 Eigenvalues --- 0.02418 0.02468 0.02568 0.02698 0.15418 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16121 Eigenvalues --- 0.21419 0.22000 0.22053 0.30341 0.33718 Eigenvalues --- 0.33720 0.33725 0.33732 0.33793 0.39395 Eigenvalues --- 0.42132 0.45226 0.46460 0.46617 0.46735 RFO step: Lambda=-3.29581953D-05 EMin= 2.14413799D-02 Quartic linear search produced a step of -0.03825. Iteration 1 RMS(Cart)= 0.00292604 RMS(Int)= 0.00000706 Iteration 2 RMS(Cart)= 0.00000721 RMS(Int)= 0.00000205 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000205 ClnCor: largest displacement from symmetrization is 9.64D-11 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65415 0.00066 0.00001 0.00144 0.00145 2.65560 R2 2.64458 -0.00049 0.00019 -0.00118 -0.00099 2.64359 R3 2.07069 0.00065 0.00013 0.00176 0.00189 2.07258 R4 2.65415 0.00066 0.00001 0.00144 0.00145 2.65560 R5 2.06265 0.00008 0.00021 0.00006 0.00027 2.06293 R6 2.64458 -0.00049 0.00019 -0.00118 -0.00099 2.64359 R7 2.07069 0.00065 0.00013 0.00176 0.00189 2.07258 R8 2.07200 0.00035 0.00017 0.00085 0.00102 2.07301 R9 2.86097 0.00003 -0.00246 0.00205 -0.00042 2.86055 R10 2.07200 0.00035 0.00017 0.00085 0.00102 2.07301 R11 2.86097 0.00003 -0.00246 0.00205 -0.00042 2.86055 R12 2.30524 -0.00067 -0.00285 0.00036 -0.00249 2.30275 A1 2.13086 0.00019 -0.00072 0.00156 0.00085 2.13171 A2 2.04470 0.00077 0.00091 0.00405 0.00495 2.04965 A3 2.10762 -0.00096 -0.00019 -0.00561 -0.00580 2.10182 A4 2.10302 -0.00026 0.00041 -0.00116 -0.00074 2.10228 A5 2.09008 0.00013 -0.00021 0.00058 0.00037 2.09045 A6 2.09008 0.00013 -0.00021 0.00058 0.00037 2.09045 A7 2.13086 0.00019 -0.00072 0.00156 0.00085 2.13171 A8 2.04470 0.00077 0.00091 0.00405 0.00495 2.04965 A9 2.10762 -0.00096 -0.00019 -0.00561 -0.00580 2.10182 A10 2.01907 0.00074 0.00142 0.00318 0.00460 2.02368 A11 2.09779 -0.00041 -0.00017 -0.00183 -0.00201 2.09578 A12 2.16632 -0.00032 -0.00125 -0.00134 -0.00259 2.16373 A13 2.01907 0.00074 0.00142 0.00318 0.00460 2.02368 A14 2.09779 -0.00041 -0.00017 -0.00183 -0.00201 2.09578 A15 2.16632 -0.00032 -0.00125 -0.00134 -0.00259 2.16373 A16 2.00605 0.00069 0.00136 0.00170 0.00306 2.00911 A17 2.13857 -0.00035 -0.00068 -0.00085 -0.00153 2.13704 A18 2.13857 -0.00035 -0.00068 -0.00085 -0.00153 2.13704 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D16 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D21 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D24 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000963 0.000015 NO RMS Force 0.000396 0.000010 NO Maximum Displacement 0.008526 0.000060 NO RMS Displacement 0.002927 0.000040 NO Predicted change in Energy=-1.987553D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.219774 -0.668655 2 6 0 0.000000 0.000000 -1.366493 3 6 0 0.000000 -1.219774 -0.668655 4 6 0 0.000000 -1.277477 0.729081 5 6 0 0.000000 1.277477 0.729081 6 1 0 0.000000 2.141786 -1.262608 7 1 0 0.000000 0.000000 -2.458147 8 1 0 0.000000 -2.141786 -1.262608 9 1 0 0.000000 -2.282842 1.167980 10 1 0 0.000000 0.000000 2.759708 11 1 0 0.000000 2.282842 1.167980 12 5 0 0.000000 0.000000 1.541148 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.405285 0.000000 3 C 2.439547 1.405285 0.000000 4 C 2.861804 2.454257 1.398926 0.000000 5 C 1.398926 2.454257 2.861804 2.554954 0.000000 6 H 1.096762 2.144304 3.413629 3.957042 2.171141 7 H 2.165671 1.091654 2.165671 3.433710 3.433710 8 H 3.413629 2.144304 1.096762 2.171141 3.957042 9 H 3.954939 3.411000 2.122108 1.096992 3.587270 10 H 3.638890 4.126201 3.638890 2.399040 2.399040 11 H 2.122108 3.411000 3.954939 3.587270 1.096992 12 B 2.524099 2.907641 2.524099 1.513737 1.513737 6 7 8 9 10 6 H 0.000000 7 H 2.452868 0.000000 8 H 4.283572 2.452868 0.000000 9 H 5.048276 4.284876 2.434678 0.000000 10 H 4.557003 5.217855 4.557003 2.782978 0.000000 11 H 2.434678 4.284876 5.048276 4.565684 2.782978 12 B 3.528214 3.999294 3.528214 2.313141 1.218560 11 12 11 H 0.000000 12 B 2.313141 0.000000 Stoichiometry C5H6B(1-) Framework group C2V[C2(HBCH),SGV(C4H4)] Deg. of freedom 11 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.219774 0.677050 2 6 0 0.000000 0.000000 1.374888 3 6 0 0.000000 -1.219774 0.677050 4 6 0 0.000000 -1.277477 -0.720686 5 6 0 0.000000 1.277477 -0.720686 6 1 0 0.000000 2.141786 1.271003 7 1 0 0.000000 0.000000 2.466542 8 1 0 0.000000 -2.141786 1.271003 9 1 0 0.000000 -2.282842 -1.159585 10 1 0 0.000000 0.000000 -2.751313 11 1 0 0.000000 2.282842 -1.159585 12 5 0 0.000000 0.000000 -1.532753 --------------------------------------------------------------------- Rotational constants (GHZ): 5.5104178 5.3408239 2.7121478 Standard basis: 6-31G(d,p) (6D, 7F) There are 52 symmetry adapted cartesian basis functions of A1 symmetry. There are 12 symmetry adapted cartesian basis functions of A2 symmetry. There are 18 symmetry adapted cartesian basis functions of B1 symmetry. There are 38 symmetry adapted cartesian basis functions of B2 symmetry. There are 52 symmetry adapted basis functions of A1 symmetry. There are 12 symmetry adapted basis functions of A2 symmetry. There are 18 symmetry adapted basis functions of B1 symmetry. There are 38 symmetry adapted basis functions of B2 symmetry. 120 basis functions, 210 primitive gaussians, 120 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 188.3729444598 Hartrees. NAtoms= 12 NActive= 12 NUniq= 8 SFac= 2.25D+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= 1.21D-03 NBF= 52 12 18 38 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 52 12 18 38 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\am7412\inorganic comp\Aromaticity project\boratabenzene\boratabenzene optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (A1) (B2) (B2) (A1) (B1) (A1) (B2) (A2) (B1) Virtual (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) Keep R1 ints in memory in symmetry-blocked form, NReq=33472662. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -219.020522218 A.U. after 10 cycles NFock= 10 Conv=0.38D-09 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.000000000 -0.000425214 0.000043422 2 6 0.000000000 0.000000000 -0.000157927 3 6 0.000000000 0.000425214 0.000043422 4 6 0.000000000 -0.000433947 -0.000215300 5 6 0.000000000 0.000433947 -0.000215300 6 1 0.000000000 0.000093096 0.000038773 7 1 0.000000000 0.000000000 0.000075155 8 1 0.000000000 -0.000093096 0.000038773 9 1 0.000000000 0.000123605 0.000066071 10 1 0.000000000 0.000000000 -0.000042995 11 1 0.000000000 -0.000123605 0.000066071 12 5 0.000000000 0.000000000 0.000259834 ------------------------------------------------------------------- Cartesian Forces: Max 0.000433947 RMS 0.000166190 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000157499 RMS 0.000071367 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= -2.22D-05 DEPred=-1.99D-05 R= 1.12D+00 TightC=F SS= 1.41D+00 RLast= 1.48D-02 DXNew= 8.4853D-01 4.4351D-02 Trust test= 1.12D+00 RLast= 1.48D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.02144 0.02147 0.02156 0.02166 0.02245 Eigenvalues --- 0.02416 0.02467 0.02568 0.02698 0.13493 Eigenvalues --- 0.15843 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.21133 0.22000 0.22076 0.30385 0.33436 Eigenvalues --- 0.33718 0.33722 0.33725 0.34359 0.39351 Eigenvalues --- 0.42139 0.46460 0.46462 0.46617 0.46743 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-6.06449315D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.10760 -0.10760 Iteration 1 RMS(Cart)= 0.00032971 RMS(Int)= 0.00000014 Iteration 2 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 9.55D-11 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65560 -0.00010 0.00016 -0.00038 -0.00023 2.65538 R2 2.64359 -0.00003 -0.00011 0.00000 -0.00011 2.64348 R3 2.07258 0.00006 0.00020 0.00003 0.00023 2.07281 R4 2.65560 -0.00010 0.00016 -0.00038 -0.00023 2.65538 R5 2.06293 -0.00008 0.00003 -0.00028 -0.00025 2.06268 R6 2.64359 -0.00003 -0.00011 0.00000 -0.00011 2.64348 R7 2.07258 0.00006 0.00020 0.00003 0.00023 2.07281 R8 2.07301 -0.00009 0.00011 -0.00037 -0.00027 2.07275 R9 2.86055 0.00016 -0.00005 0.00051 0.00046 2.86101 R10 2.07301 -0.00009 0.00011 -0.00037 -0.00027 2.07275 R11 2.86055 0.00016 -0.00005 0.00051 0.00046 2.86101 R12 2.30275 -0.00004 -0.00027 0.00014 -0.00013 2.30262 A1 2.13171 0.00014 0.00009 0.00060 0.00069 2.13241 A2 2.04965 0.00001 0.00053 -0.00016 0.00037 2.05003 A3 2.10182 -0.00016 -0.00062 -0.00044 -0.00107 2.10075 A4 2.10228 -0.00010 -0.00008 -0.00057 -0.00065 2.10163 A5 2.09045 0.00005 0.00004 0.00029 0.00033 2.09078 A6 2.09045 0.00005 0.00004 0.00029 0.00033 2.09078 A7 2.13171 0.00014 0.00009 0.00060 0.00069 2.13241 A8 2.04965 0.00001 0.00053 -0.00016 0.00037 2.05003 A9 2.10182 -0.00016 -0.00062 -0.00044 -0.00107 2.10075 A10 2.02368 0.00015 0.00050 0.00053 0.00102 2.02470 A11 2.09578 -0.00007 -0.00022 -0.00012 -0.00033 2.09545 A12 2.16373 -0.00008 -0.00028 -0.00041 -0.00069 2.16304 A13 2.02368 0.00015 0.00050 0.00053 0.00102 2.02470 A14 2.09578 -0.00007 -0.00022 -0.00012 -0.00033 2.09545 A15 2.16373 -0.00008 -0.00028 -0.00041 -0.00069 2.16304 A16 2.00911 -0.00005 0.00033 -0.00040 -0.00007 2.00904 A17 2.13704 0.00002 -0.00016 0.00020 0.00003 2.13707 A18 2.13704 0.00002 -0.00016 0.00020 0.00003 2.13707 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D16 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D21 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D24 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000157 0.000015 NO RMS Force 0.000071 0.000010 NO Maximum Displacement 0.000895 0.000060 NO RMS Displacement 0.000330 0.000040 NO Predicted change in Energy=-7.000932D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.219442 -0.668791 2 6 0 0.000000 0.000000 -1.366967 3 6 0 0.000000 -1.219442 -0.668791 4 6 0 0.000000 -1.277656 0.728866 5 6 0 0.000000 1.277656 0.728866 6 1 0 0.000000 2.141972 -1.262166 7 1 0 0.000000 0.000000 -2.458490 8 1 0 0.000000 -2.141972 -1.262166 9 1 0 0.000000 -2.282605 1.168369 10 1 0 0.000000 0.000000 2.759602 11 1 0 0.000000 2.282605 1.168369 12 5 0 0.000000 0.000000 1.541109 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.405164 0.000000 3 C 2.438883 1.405164 0.000000 4 C 2.861633 2.454572 1.398869 0.000000 5 C 1.398869 2.454572 2.861633 2.555313 0.000000 6 H 1.096885 2.144534 3.413385 3.957028 2.170542 7 H 2.165655 1.091523 2.165655 3.433897 3.433897 8 H 3.413385 2.144534 1.096885 2.170542 3.957028 9 H 3.954679 3.411483 2.122610 1.096852 3.587286 10 H 3.638807 4.126569 3.638807 2.399228 2.399228 11 H 2.122610 3.411483 3.954679 3.587286 1.096852 12 B 2.524024 2.908076 2.524024 1.513983 1.513983 6 7 8 9 10 6 H 0.000000 7 H 2.453413 0.000000 8 H 4.283944 2.453413 0.000000 9 H 5.048206 4.285369 2.434600 0.000000 10 H 4.556607 5.218092 4.556607 2.782500 0.000000 11 H 2.434600 4.285369 5.048206 4.565210 2.782500 12 B 3.527945 3.999599 3.527945 2.312838 1.218493 11 12 11 H 0.000000 12 B 2.312838 0.000000 Stoichiometry C5H6B(1-) Framework group C2V[C2(HBCH),SGV(C4H4)] Deg. of freedom 11 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.219442 0.677039 2 6 0 0.000000 0.000000 1.375215 3 6 0 0.000000 -1.219442 0.677039 4 6 0 0.000000 -1.277656 -0.720619 5 6 0 0.000000 1.277656 -0.720619 6 1 0 0.000000 2.141972 1.270414 7 1 0 0.000000 0.000000 2.466738 8 1 0 0.000000 -2.141972 1.270414 9 1 0 0.000000 -2.282605 -1.160121 10 1 0 0.000000 0.000000 -2.751354 11 1 0 0.000000 2.282605 -1.160121 12 5 0 0.000000 0.000000 -1.532861 --------------------------------------------------------------------- Rotational constants (GHZ): 5.5096643 5.3413330 2.7120965 Standard basis: 6-31G(d,p) (6D, 7F) There are 52 symmetry adapted cartesian basis functions of A1 symmetry. There are 12 symmetry adapted cartesian basis functions of A2 symmetry. There are 18 symmetry adapted cartesian basis functions of B1 symmetry. There are 38 symmetry adapted cartesian basis functions of B2 symmetry. There are 52 symmetry adapted basis functions of A1 symmetry. There are 12 symmetry adapted basis functions of A2 symmetry. There are 18 symmetry adapted basis functions of B1 symmetry. There are 38 symmetry adapted basis functions of B2 symmetry. 120 basis functions, 210 primitive gaussians, 120 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 188.3727484305 Hartrees. NAtoms= 12 NActive= 12 NUniq= 8 SFac= 2.25D+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= 1.21D-03 NBF= 52 12 18 38 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 52 12 18 38 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\am7412\inorganic comp\Aromaticity project\boratabenzene\boratabenzene optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (A1) (B2) (B2) (A1) (B1) (A1) (B2) (A2) (B1) Virtual (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) Keep R1 ints in memory in symmetry-blocked form, NReq=33472662. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -219.020522972 A.U. after 9 cycles NFock= 9 Conv=0.49D-09 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.000000000 -0.000019936 0.000025136 2 6 0.000000000 0.000000000 -0.000005899 3 6 0.000000000 0.000019936 0.000025136 4 6 0.000000000 -0.000063331 -0.000061927 5 6 0.000000000 0.000063331 -0.000061927 6 1 0.000000000 0.000004978 -0.000005505 7 1 0.000000000 0.000000000 0.000016804 8 1 0.000000000 -0.000004978 -0.000005505 9 1 0.000000000 0.000021725 -0.000000630 10 1 0.000000000 0.000000000 -0.000014955 11 1 0.000000000 -0.000021725 -0.000000630 12 5 0.000000000 0.000000000 0.000089902 ------------------------------------------------------------------- Cartesian Forces: Max 0.000089902 RMS 0.000027602 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000049928 RMS 0.000012934 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= -7.54D-07 DEPred=-7.00D-07 R= 1.08D+00 Trust test= 1.08D+00 RLast= 2.88D-03 DXMaxT set to 5.05D-01 ITU= 0 1 1 1 0 Eigenvalues --- 0.02144 0.02147 0.02156 0.02166 0.02245 Eigenvalues --- 0.02416 0.02467 0.02568 0.02698 0.13290 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16027 Eigenvalues --- 0.20916 0.22000 0.22027 0.30344 0.32863 Eigenvalues --- 0.33718 0.33722 0.33725 0.34354 0.37691 Eigenvalues --- 0.42138 0.46460 0.46599 0.46617 0.47237 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-1.59219951D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.11977 -0.13145 0.01168 Iteration 1 RMS(Cart)= 0.00002982 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.15D-13 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65538 -0.00001 -0.00004 0.00001 -0.00003 2.65535 R2 2.64348 -0.00002 0.00000 -0.00007 -0.00007 2.64341 R3 2.07281 0.00001 0.00001 0.00003 0.00003 2.07284 R4 2.65538 -0.00001 -0.00004 0.00001 -0.00003 2.65535 R5 2.06268 -0.00002 -0.00003 -0.00003 -0.00006 2.06262 R6 2.64348 -0.00002 0.00000 -0.00007 -0.00007 2.64341 R7 2.07281 0.00001 0.00001 0.00003 0.00003 2.07284 R8 2.07275 -0.00002 -0.00004 -0.00002 -0.00007 2.07268 R9 2.86101 0.00005 0.00006 0.00009 0.00015 2.86117 R10 2.07275 -0.00002 -0.00004 -0.00002 -0.00007 2.07268 R11 2.86101 0.00005 0.00006 0.00009 0.00015 2.86117 R12 2.30262 -0.00001 0.00001 -0.00005 -0.00003 2.30258 A1 2.13241 0.00001 0.00007 -0.00003 0.00004 2.13244 A2 2.05003 -0.00001 -0.00001 0.00000 -0.00001 2.05002 A3 2.10075 0.00000 -0.00006 0.00003 -0.00003 2.10072 A4 2.10163 0.00001 -0.00007 0.00007 0.00000 2.10163 A5 2.09078 0.00000 0.00003 -0.00003 0.00000 2.09078 A6 2.09078 0.00000 0.00003 -0.00003 0.00000 2.09078 A7 2.13241 0.00001 0.00007 -0.00003 0.00004 2.13244 A8 2.05003 -0.00001 -0.00001 0.00000 -0.00001 2.05002 A9 2.10075 0.00000 -0.00006 0.00003 -0.00003 2.10072 A10 2.02470 0.00001 0.00007 0.00000 0.00007 2.02477 A11 2.09545 0.00000 -0.00002 0.00001 0.00000 2.09544 A12 2.16304 -0.00001 -0.00005 -0.00002 -0.00007 2.16297 A13 2.02470 0.00001 0.00007 0.00000 0.00007 2.02477 A14 2.09545 0.00000 -0.00002 0.00001 0.00000 2.09544 A15 2.16304 -0.00001 -0.00005 -0.00002 -0.00007 2.16297 A16 2.00904 -0.00002 -0.00004 -0.00003 -0.00007 2.00897 A17 2.13707 0.00001 0.00002 0.00001 0.00004 2.13711 A18 2.13707 0.00001 0.00002 0.00001 0.00004 2.13711 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D16 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D21 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D24 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000050 0.000015 NO RMS Force 0.000013 0.000010 NO Maximum Displacement 0.000102 0.000060 NO RMS Displacement 0.000030 0.000040 YES Predicted change in Energy=-1.436005D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.219427 -0.668789 2 6 0 0.000000 0.000000 -1.366958 3 6 0 0.000000 -1.219427 -0.668789 4 6 0 0.000000 -1.277695 0.728830 5 6 0 0.000000 1.277695 0.728830 6 1 0 0.000000 2.141967 -1.262183 7 1 0 0.000000 0.000000 -2.458449 8 1 0 0.000000 -2.141967 -1.262183 9 1 0 0.000000 -2.282597 1.168350 10 1 0 0.000000 0.000000 2.759638 11 1 0 0.000000 2.282597 1.168350 12 5 0 0.000000 0.000000 1.541163 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.405148 0.000000 3 C 2.438855 1.405148 0.000000 4 C 2.861636 2.454553 1.398834 0.000000 5 C 1.398834 2.454553 2.861636 2.555391 0.000000 6 H 1.096902 2.144528 3.413369 3.957047 2.170506 7 H 2.165614 1.091491 2.165614 3.433839 3.433839 8 H 3.413369 2.144528 1.096902 2.170506 3.957047 9 H 3.954650 3.411456 2.122595 1.096816 3.587319 10 H 3.638835 4.126596 3.638835 2.399310 2.399310 11 H 2.122595 3.411456 3.954650 3.587319 1.096816 12 B 2.524063 2.908121 2.524063 1.514064 1.514064 6 7 8 9 10 6 H 0.000000 7 H 2.453380 0.000000 8 H 4.283934 2.453380 0.000000 9 H 5.048193 4.285315 2.434598 0.000000 10 H 4.556651 5.218087 4.556651 2.782525 0.000000 11 H 2.434598 4.285315 5.048193 4.565193 2.782525 12 B 3.527998 3.999612 3.527998 2.312842 1.218475 11 12 11 H 0.000000 12 B 2.312842 0.000000 Stoichiometry C5H6B(1-) Framework group C2V[C2(HBCH),SGV(C4H4)] Deg. of freedom 11 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.219427 0.677035 2 6 0 0.000000 0.000000 1.375204 3 6 0 0.000000 -1.219427 0.677035 4 6 0 0.000000 -1.277695 -0.720584 5 6 0 0.000000 1.277695 -0.720584 6 1 0 0.000000 2.141967 1.270429 7 1 0 0.000000 0.000000 2.466695 8 1 0 0.000000 -2.141967 1.270429 9 1 0 0.000000 -2.282597 -1.160105 10 1 0 0.000000 0.000000 -2.751392 11 1 0 0.000000 2.282597 -1.160105 12 5 0 0.000000 0.000000 -1.532917 --------------------------------------------------------------------- Rotational constants (GHZ): 5.5096523 5.3412517 2.7120726 Standard basis: 6-31G(d,p) (6D, 7F) There are 52 symmetry adapted cartesian basis functions of A1 symmetry. There are 12 symmetry adapted cartesian basis functions of A2 symmetry. There are 18 symmetry adapted cartesian basis functions of B1 symmetry. There are 38 symmetry adapted cartesian basis functions of B2 symmetry. There are 52 symmetry adapted basis functions of A1 symmetry. There are 12 symmetry adapted basis functions of A2 symmetry. There are 18 symmetry adapted basis functions of B1 symmetry. There are 38 symmetry adapted basis functions of B2 symmetry. 120 basis functions, 210 primitive gaussians, 120 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 188.3725768925 Hartrees. NAtoms= 12 NActive= 12 NUniq= 8 SFac= 2.25D+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= 1.21D-03 NBF= 52 12 18 38 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 52 12 18 38 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\am7412\inorganic comp\Aromaticity project\boratabenzene\boratabenzene optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (A1) (B2) (B2) (A1) (B1) (A1) (B2) (A2) (B1) Virtual (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) Keep R1 ints in memory in symmetry-blocked form, NReq=33472662. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -219.020522988 A.U. after 7 cycles NFock= 7 Conv=0.93D-09 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.000000000 0.000006149 0.000002287 2 6 0.000000000 0.000000000 0.000001114 3 6 0.000000000 -0.000006149 0.000002287 4 6 0.000000000 -0.000003115 -0.000009457 5 6 0.000000000 0.000003115 -0.000009457 6 1 0.000000000 -0.000003114 -0.000002107 7 1 0.000000000 0.000000000 -0.000003135 8 1 0.000000000 0.000003114 -0.000002107 9 1 0.000000000 -0.000000840 0.000002929 10 1 0.000000000 0.000000000 -0.000010888 11 1 0.000000000 0.000000840 0.000002929 12 5 0.000000000 0.000000000 0.000025604 ------------------------------------------------------------------- Cartesian Forces: Max 0.000025604 RMS 0.000005569 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000010888 RMS 0.000002707 Search for a local minimum. Step number 6 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 6 DE= -1.62D-08 DEPred=-1.44D-08 R= 1.13D+00 Trust test= 1.13D+00 RLast= 3.27D-04 DXMaxT set to 5.05D-01 ITU= 0 0 1 1 1 0 Eigenvalues --- 0.02144 0.02147 0.02156 0.02166 0.02245 Eigenvalues --- 0.02416 0.02467 0.02568 0.02698 0.12945 Eigenvalues --- 0.15764 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.21099 0.21660 0.22000 0.30530 0.32119 Eigenvalues --- 0.33718 0.33725 0.33752 0.33944 0.35383 Eigenvalues --- 0.42138 0.46460 0.46617 0.47107 0.47820 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 1.14270 -0.14895 0.00566 0.00059 Iteration 1 RMS(Cart)= 0.00001248 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 9.94D-14 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65535 0.00000 0.00000 0.00001 0.00000 2.65535 R2 2.64341 0.00000 -0.00001 0.00001 0.00000 2.64341 R3 2.07284 0.00000 0.00000 0.00000 0.00000 2.07284 R4 2.65535 0.00000 0.00000 0.00001 0.00000 2.65535 R5 2.06262 0.00000 -0.00001 0.00001 0.00001 2.06263 R6 2.64341 0.00000 -0.00001 0.00001 0.00000 2.64341 R7 2.07284 0.00000 0.00000 0.00000 0.00000 2.07284 R8 2.07268 0.00000 -0.00001 0.00001 0.00000 2.07268 R9 2.86117 0.00001 0.00002 0.00001 0.00003 2.86120 R10 2.07268 0.00000 -0.00001 0.00001 0.00000 2.07268 R11 2.86117 0.00001 0.00002 0.00001 0.00003 2.86120 R12 2.30258 -0.00001 0.00000 -0.00004 -0.00004 2.30255 A1 2.13244 0.00000 0.00000 0.00000 0.00000 2.13244 A2 2.05002 0.00000 -0.00001 -0.00002 -0.00002 2.05000 A3 2.10072 0.00000 0.00001 0.00002 0.00002 2.10075 A4 2.10163 0.00000 0.00000 0.00000 0.00001 2.10163 A5 2.09078 0.00000 0.00000 0.00000 0.00000 2.09078 A6 2.09078 0.00000 0.00000 0.00000 0.00000 2.09078 A7 2.13244 0.00000 0.00000 0.00000 0.00000 2.13244 A8 2.05002 0.00000 -0.00001 -0.00002 -0.00002 2.05000 A9 2.10072 0.00000 0.00001 0.00002 0.00002 2.10075 A10 2.02477 0.00000 0.00000 0.00002 0.00002 2.02479 A11 2.09544 0.00000 0.00000 0.00000 0.00001 2.09545 A12 2.16297 0.00000 0.00000 -0.00002 -0.00003 2.16295 A13 2.02477 0.00000 0.00000 0.00002 0.00002 2.02479 A14 2.09544 0.00000 0.00000 0.00000 0.00001 2.09545 A15 2.16297 0.00000 0.00000 -0.00002 -0.00003 2.16295 A16 2.00897 0.00000 -0.00001 -0.00001 -0.00002 2.00895 A17 2.13711 0.00000 0.00001 0.00000 0.00001 2.13712 A18 2.13711 0.00000 0.00001 0.00000 0.00001 2.13712 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D16 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D21 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D24 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000011 0.000015 YES RMS Force 0.000003 0.000010 YES Maximum Displacement 0.000043 0.000060 YES RMS Displacement 0.000012 0.000040 YES Predicted change in Energy=-8.041254D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4051 -DE/DX = 0.0 ! ! R2 R(1,5) 1.3988 -DE/DX = 0.0 ! ! R3 R(1,6) 1.0969 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4051 -DE/DX = 0.0 ! ! R5 R(2,7) 1.0915 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3988 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0969 -DE/DX = 0.0 ! ! R8 R(4,9) 1.0968 -DE/DX = 0.0 ! ! R9 R(4,12) 1.5141 -DE/DX = 0.0 ! ! R10 R(5,11) 1.0968 -DE/DX = 0.0 ! ! R11 R(5,12) 1.5141 -DE/DX = 0.0 ! ! R12 R(10,12) 1.2185 -DE/DX = 0.0 ! ! A1 A(2,1,5) 122.1801 -DE/DX = 0.0 ! ! A2 A(2,1,6) 117.4574 -DE/DX = 0.0 ! ! A3 A(5,1,6) 120.3625 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.4145 -DE/DX = 0.0 ! ! A5 A(1,2,7) 119.7928 -DE/DX = 0.0 ! ! A6 A(3,2,7) 119.7928 -DE/DX = 0.0 ! ! A7 A(2,3,4) 122.1801 -DE/DX = 0.0 ! ! A8 A(2,3,8) 117.4574 -DE/DX = 0.0 ! ! A9 A(4,3,8) 120.3625 -DE/DX = 0.0 ! ! A10 A(3,4,9) 116.0108 -DE/DX = 0.0 ! ! A11 A(3,4,12) 120.06 -DE/DX = 0.0 ! ! A12 A(9,4,12) 123.9292 -DE/DX = 0.0 ! ! A13 A(1,5,11) 116.0108 -DE/DX = 0.0 ! ! A14 A(1,5,12) 120.06 -DE/DX = 0.0 ! ! A15 A(11,5,12) 123.9292 -DE/DX = 0.0 ! ! A16 A(4,12,5) 115.1053 -DE/DX = 0.0 ! ! A17 A(4,12,10) 122.4474 -DE/DX = 0.0 ! ! A18 A(5,12,10) 122.4474 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) 0.0 -DE/DX = 0.0 ! ! D2 D(5,1,2,7) 180.0 -DE/DX = 0.0 ! ! D3 D(6,1,2,3) 180.0 -DE/DX = 0.0 ! ! D4 D(6,1,2,7) 0.0 -DE/DX = 0.0 ! ! D5 D(2,1,5,11) 180.0 -DE/DX = 0.0 ! ! D6 D(2,1,5,12) 0.0 -DE/DX = 0.0 ! ! D7 D(6,1,5,11) 0.0 -DE/DX = 0.0 ! ! D8 D(6,1,5,12) 180.0 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.0 -DE/DX = 0.0 ! ! D10 D(1,2,3,8) 180.0 -DE/DX = 0.0 ! ! D11 D(7,2,3,4) 180.0 -DE/DX = 0.0 ! ! D12 D(7,2,3,8) 0.0 -DE/DX = 0.0 ! ! D13 D(2,3,4,9) 180.0 -DE/DX = 0.0 ! ! D14 D(2,3,4,12) 0.0 -DE/DX = 0.0 ! ! D15 D(8,3,4,9) 0.0 -DE/DX = 0.0 ! ! D16 D(8,3,4,12) 180.0 -DE/DX = 0.0 ! ! D17 D(3,4,12,5) 0.0 -DE/DX = 0.0 ! ! D18 D(3,4,12,10) 180.0 -DE/DX = 0.0 ! ! D19 D(9,4,12,5) 180.0 -DE/DX = 0.0 ! ! D20 D(9,4,12,10) 0.0 -DE/DX = 0.0 ! ! D21 D(1,5,12,4) 0.0 -DE/DX = 0.0 ! ! D22 D(1,5,12,10) 180.0 -DE/DX = 0.0 ! ! D23 D(11,5,12,4) 180.0 -DE/DX = 0.0 ! ! D24 D(11,5,12,10) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.219427 -0.668789 2 6 0 0.000000 0.000000 -1.366958 3 6 0 0.000000 -1.219427 -0.668789 4 6 0 0.000000 -1.277695 0.728830 5 6 0 0.000000 1.277695 0.728830 6 1 0 0.000000 2.141967 -1.262183 7 1 0 0.000000 0.000000 -2.458449 8 1 0 0.000000 -2.141967 -1.262183 9 1 0 0.000000 -2.282597 1.168350 10 1 0 0.000000 0.000000 2.759638 11 1 0 0.000000 2.282597 1.168350 12 5 0 0.000000 0.000000 1.541163 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.405148 0.000000 3 C 2.438855 1.405148 0.000000 4 C 2.861636 2.454553 1.398834 0.000000 5 C 1.398834 2.454553 2.861636 2.555391 0.000000 6 H 1.096902 2.144528 3.413369 3.957047 2.170506 7 H 2.165614 1.091491 2.165614 3.433839 3.433839 8 H 3.413369 2.144528 1.096902 2.170506 3.957047 9 H 3.954650 3.411456 2.122595 1.096816 3.587319 10 H 3.638835 4.126596 3.638835 2.399310 2.399310 11 H 2.122595 3.411456 3.954650 3.587319 1.096816 12 B 2.524063 2.908121 2.524063 1.514064 1.514064 6 7 8 9 10 6 H 0.000000 7 H 2.453380 0.000000 8 H 4.283934 2.453380 0.000000 9 H 5.048193 4.285315 2.434598 0.000000 10 H 4.556651 5.218087 4.556651 2.782525 0.000000 11 H 2.434598 4.285315 5.048193 4.565193 2.782525 12 B 3.527998 3.999612 3.527998 2.312842 1.218475 11 12 11 H 0.000000 12 B 2.312842 0.000000 Stoichiometry C5H6B(1-) Framework group C2V[C2(HBCH),SGV(C4H4)] Deg. of freedom 11 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.219427 0.677035 2 6 0 0.000000 0.000000 1.375204 3 6 0 0.000000 -1.219427 0.677035 4 6 0 0.000000 -1.277695 -0.720584 5 6 0 0.000000 1.277695 -0.720584 6 1 0 0.000000 2.141967 1.270429 7 1 0 0.000000 0.000000 2.466695 8 1 0 0.000000 -2.141967 1.270429 9 1 0 0.000000 -2.282597 -1.160105 10 1 0 0.000000 0.000000 -2.751392 11 1 0 0.000000 2.282597 -1.160105 12 5 0 0.000000 0.000000 -1.532917 --------------------------------------------------------------------- Rotational constants (GHZ): 5.5096523 5.3412517 2.7120726 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (A1) (B2) (B2) (A1) (B1) (A1) (B2) (A2) (B1) Virtual (A2) (B1) (A1) (B2) (A1) (B2) (A1) (B1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B1) (A1) (B2) (B1) (A1) (A2) (A1) (B2) (B2) (A1) (B1) (A2) (B1) (A1) (B2) (A1) (B2) (A1) (A1) (A1) (B2) (B2) (A1) (A1) (B2) (B2) (A1) (A2) (B1) (A1) (B1) (A2) (B2) (A2) (B1) (A1) (B2) (A1) (A1) (A1) (B2) (B1) (B2) (A2) (A1) (A1) (B1) (B2) (A2) (A1) (B2) (B1) (A1) (B1) (B2) (B1) (B2) (A2) (A1) (B2) (A1) (B1) (B2) (A2) (A2) (A1) (B1) (B2) (B2) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (A1) (B2) (A1) (B2) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -9.98369 -9.98368 -9.97444 -9.94511 -9.94510 Alpha occ. eigenvalues -- -6.47351 -0.60437 -0.51954 -0.46083 -0.36649 Alpha occ. eigenvalues -- -0.32170 -0.28949 -0.20936 -0.20372 -0.18995 Alpha occ. eigenvalues -- -0.16885 -0.13210 -0.09169 -0.08376 -0.03493 Alpha occ. eigenvalues -- 0.01094 Alpha virt. eigenvalues -- 0.21472 0.23249 0.26833 0.31518 0.33510 Alpha virt. eigenvalues -- 0.35289 0.35785 0.37026 0.41018 0.45221 Alpha virt. eigenvalues -- 0.48963 0.50923 0.51674 0.61208 0.61784 Alpha virt. eigenvalues -- 0.67923 0.69086 0.73807 0.76096 0.78831 Alpha virt. eigenvalues -- 0.80227 0.80420 0.81754 0.82592 0.83739 Alpha virt. eigenvalues -- 0.85613 0.86863 0.93700 0.98932 1.00624 Alpha virt. eigenvalues -- 1.01166 1.03236 1.03480 1.05600 1.11352 Alpha virt. eigenvalues -- 1.13413 1.16335 1.18819 1.26627 1.28280 Alpha virt. eigenvalues -- 1.30647 1.39442 1.39747 1.40914 1.48828 Alpha virt. eigenvalues -- 1.55973 1.58320 1.61784 1.62227 1.63728 Alpha virt. eigenvalues -- 1.75573 1.84654 1.86832 2.00410 2.06992 Alpha virt. eigenvalues -- 2.07255 2.08977 2.11661 2.11759 2.15268 Alpha virt. eigenvalues -- 2.18611 2.20395 2.28187 2.36344 2.45629 Alpha virt. eigenvalues -- 2.48178 2.50355 2.52050 2.53011 2.53654 Alpha virt. eigenvalues -- 2.58795 2.59188 2.60334 2.66648 2.66849 Alpha virt. eigenvalues -- 2.67680 2.73908 2.74837 2.77917 2.81020 Alpha virt. eigenvalues -- 2.88084 2.91980 2.93107 3.13327 3.19470 Alpha virt. eigenvalues -- 3.24202 3.31686 3.41497 3.42256 3.50885 Alpha virt. eigenvalues -- 3.62023 3.66279 3.86817 4.07555 4.38386 Alpha virt. eigenvalues -- 4.41708 4.61103 4.68164 4.95135 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.860437 0.528388 -0.039741 -0.031099 0.574409 0.322495 2 C 0.528388 4.990311 0.528388 -0.037406 -0.037406 -0.070278 3 C -0.039741 0.528388 4.860437 0.574409 -0.031099 0.007307 4 C -0.031099 -0.037406 0.574409 4.812592 -0.011783 0.000212 5 C 0.574409 -0.037406 -0.031099 -0.011783 4.812592 -0.052679 6 H 0.322495 -0.070278 0.007307 0.000212 -0.052679 0.836428 7 H -0.054931 0.340043 -0.054931 0.006201 0.006201 -0.009969 8 H 0.007307 -0.070278 0.322495 -0.052679 0.000212 -0.000271 9 H 0.000827 0.008781 -0.043544 0.310662 0.003115 0.000018 10 H 0.001129 0.001589 0.001129 -0.026247 -0.026247 -0.000189 11 H -0.043544 0.008781 0.000827 0.003115 0.310662 -0.016108 12 B -0.017383 -0.078134 -0.017383 0.559748 0.559748 0.009124 7 8 9 10 11 12 1 C -0.054931 0.007307 0.000827 0.001129 -0.043544 -0.017383 2 C 0.340043 -0.070278 0.008781 0.001589 0.008781 -0.078134 3 C -0.054931 0.322495 -0.043544 0.001129 0.000827 -0.017383 4 C 0.006201 -0.052679 0.310662 -0.026247 0.003115 0.559748 5 C 0.006201 0.000212 0.003115 -0.026247 0.310662 0.559748 6 H -0.009969 -0.000271 0.000018 -0.000189 -0.016108 0.009124 7 H 0.803718 -0.009969 -0.000283 0.000012 -0.000283 0.000675 8 H -0.009969 0.836428 -0.016108 -0.000189 0.000018 0.009124 9 H -0.000283 -0.016108 0.840725 -0.002386 -0.000154 -0.060627 10 H 0.000012 -0.000189 -0.002386 0.957654 -0.002386 0.320823 11 H -0.000283 0.000018 -0.000154 -0.002386 0.840725 -0.060627 12 B 0.000675 0.009124 -0.060627 0.320823 -0.060627 3.844686 Mulliken charges: 1 1 C -0.108294 2 C -0.112778 3 C -0.108294 4 C -0.107725 5 C -0.107725 6 H -0.026091 7 H -0.026484 8 H -0.026091 9 H -0.041027 10 H -0.224690 11 H -0.041027 12 B -0.069775 Sum of Mulliken charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.134385 2 C -0.139262 3 C -0.134385 4 C -0.148752 5 C -0.148752 12 B -0.294464 Electronic spatial extent (au): = 498.8883 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 2.8456 Tot= 2.8456 Quadrupole moment (field-independent basis, Debye-Ang): XX= -41.9730 YY= -43.8547 ZZ= -49.9599 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.2895 YY= 1.4078 ZZ= -4.6973 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 28.3870 XYY= 0.0000 XXY= 0.0000 XXZ= 2.6205 XZZ= 0.0000 YZZ= 0.0000 YYZ= 4.6395 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -47.1654 YYYY= -364.7242 ZZZZ= -431.1270 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -70.9373 XXZZ= -73.2481 YYZZ= -124.8738 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.883725768925D+02 E-N=-8.921769346875D+02 KE= 2.169336989095D+02 Symmetry A1 KE= 1.339790757883D+02 Symmetry A2 KE= 2.150425864858D+00 Symmetry B1 KE= 3.751897192630D+00 Symmetry B2 KE= 7.705230006373D+01 1|1| IMPERIAL COLLEGE-CHWS-268|FOpt|RB3LYP|6-31G(d,p)|C5H6B1(1-)|AM741 2|09-Mar-2015|0||# opt=tight b3lyp/6-31g(d,p) geom=connectivity integr al=grid=ultrafine scf=conver=9||boratabenzene optimisation||-1,1|C,0., 1.2194274128,-0.6687893975|C,0.,0.,-1.3669577521|C,0.,-1.2194274128,-0 .6687893975|C,0.,-1.2776952794,0.7288301042|C,0.,1.2776952794,0.728830 1042|H,0.,2.1419668428,-1.2621826778|H,0.,0.,-2.4584489442|H,0.,-2.141 9668428,-1.2621826778|H,0.,-2.2825966035,1.1683504348|H,0.,0.,2.759638 0669|H,0.,2.2825966035,1.1683504348|B,0.,0.,1.5411628421||Version=EM64 W-G09RevD.01|State=1-A1|HF=-219.020523|RMSD=9.259e-010|RMSF=5.569e-006 |Dipole=0.,0.,-1.1195437|Quadrupole=2.445674,1.0466792,-3.4923532,0.,0 .,0.|PG=C02V [C2(H1B1C1H1),SGV(C4H4)]||@ WHEN HAVING A MEETING OF THE MINDS, MAKE SURE YOU HAVE THE EQUIPMENT FOR IT. Job cpu time: 0 days 0 hours 1 minutes 9.0 seconds. File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Mar 09 18:14:47 2015.