Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 1960. 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 15-Dec-2014 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\smc112\Desktop\3rd year computational lab\sc_borataben zene.chk Default route: MaxDisk=10GB ---------------------------------------------------------------- # opt b3lyp/6-31g(d,p) geom=connectivity integral=grid=ultrafine ---------------------------------------------------------------- 1/14=-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=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-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=2,38=5/2; 7//1,2,3,16; 1/14=-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; ------------------------- Boratabenzne optimisation ------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 2 C -0.29508 0.5082 0. C 1.10008 0.5082 0. C 1.79762 1.71595 0. C 1.09996 2.92446 -0.0012 C -0.99246 1.71617 -0.00068 H -0.84484 -0.44412 0.00045 H 1.64959 -0.44432 0.00132 H 2.8973 1.71603 0.00063 H 1.65016 3.8766 -0.00126 H -0.84498 3.87666 -0.00263 H -2.09207 1.71636 -0.00086 B -0.29486 2.92438 -0.00168 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3952 estimate D2E/DX2 ! ! R2 R(1,5) 1.3948 estimate D2E/DX2 ! ! R3 R(1,6) 1.0996 estimate D2E/DX2 ! ! R4 R(2,3) 1.3947 estimate D2E/DX2 ! ! R5 R(2,7) 1.0997 estimate D2E/DX2 ! ! R6 R(3,4) 1.3954 estimate D2E/DX2 ! ! R7 R(3,8) 1.0997 estimate D2E/DX2 ! ! R8 R(4,9) 1.0997 estimate D2E/DX2 ! ! R9 R(4,12) 1.3948 estimate D2E/DX2 ! ! R10 R(5,11) 1.0996 estimate D2E/DX2 ! ! R11 R(5,12) 1.3951 estimate D2E/DX2 ! ! R12 R(10,12) 1.0998 estimate D2E/DX2 ! ! A1 A(2,1,5) 119.9985 estimate D2E/DX2 ! ! A2 A(2,1,6) 119.9972 estimate D2E/DX2 ! ! A3 A(5,1,6) 120.0043 estimate D2E/DX2 ! ! A4 A(1,2,3) 120.0086 estimate D2E/DX2 ! ! A5 A(1,2,7) 119.9808 estimate D2E/DX2 ! ! A6 A(3,2,7) 120.0106 estimate D2E/DX2 ! ! A7 A(2,3,4) 119.9942 estimate D2E/DX2 ! ! A8 A(2,3,8) 120.0128 estimate D2E/DX2 ! ! A9 A(4,3,8) 119.993 estimate D2E/DX2 ! ! A10 A(3,4,9) 119.9811 estimate D2E/DX2 ! ! A11 A(3,4,12) 119.994 estimate D2E/DX2 ! ! A12 A(9,4,12) 120.0249 estimate D2E/DX2 ! ! A13 A(1,5,11) 120.008 estimate D2E/DX2 ! ! A14 A(1,5,12) 120.0 estimate D2E/DX2 ! ! A15 A(11,5,12) 119.992 estimate D2E/DX2 ! ! A16 A(4,12,5) 120.0047 estimate D2E/DX2 ! ! A17 A(4,12,10) 120.0113 estimate D2E/DX2 ! ! A18 A(5,12,10) 119.984 estimate D2E/DX2 ! ! D1 D(5,1,2,3) 0.0323 estimate D2E/DX2 ! ! D2 D(5,1,2,7) 179.9532 estimate D2E/DX2 ! ! D3 D(6,1,2,3) -179.9729 estimate D2E/DX2 ! ! D4 D(6,1,2,7) -0.052 estimate D2E/DX2 ! ! D5 D(2,1,5,11) 179.9892 estimate D2E/DX2 ! ! D6 D(2,1,5,12) 0.0149 estimate D2E/DX2 ! ! D7 D(6,1,5,11) -0.0056 estimate D2E/DX2 ! ! D8 D(6,1,5,12) -179.9798 estimate D2E/DX2 ! ! D9 D(1,2,3,4) -0.0568 estimate D2E/DX2 ! ! D10 D(1,2,3,8) 179.9619 estimate D2E/DX2 ! ! D11 D(7,2,3,4) -179.9777 estimate D2E/DX2 ! ! D12 D(7,2,3,8) 0.041 estimate D2E/DX2 ! ! D13 D(2,3,4,9) -179.9964 estimate D2E/DX2 ! ! D14 D(2,3,4,12) 0.0341 estimate D2E/DX2 ! ! D15 D(8,3,4,9) -0.0151 estimate D2E/DX2 ! ! D16 D(8,3,4,12) -179.9846 estimate D2E/DX2 ! ! D17 D(3,4,12,5) 0.0131 estimate D2E/DX2 ! ! D18 D(3,4,12,10) -179.9995 estimate D2E/DX2 ! ! D19 D(9,4,12,5) -179.9563 estimate D2E/DX2 ! ! D20 D(9,4,12,10) 0.0311 estimate D2E/DX2 ! ! D21 D(1,5,12,4) -0.0376 estimate D2E/DX2 ! ! D22 D(1,5,12,10) 179.975 estimate D2E/DX2 ! ! D23 D(11,5,12,4) 179.9881 estimate D2E/DX2 ! ! D24 D(11,5,12,10) 0.0007 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 -0.295082 0.508197 0.000000 2 6 0 1.100078 0.508197 0.000000 3 6 0 1.797616 1.715948 0.000000 4 6 0 1.099962 2.924457 -0.001199 5 6 0 -0.992464 1.716173 -0.000682 6 1 0 -0.844841 -0.444120 0.000450 7 1 0 1.649586 -0.444316 0.001315 8 1 0 2.897296 1.716028 0.000634 9 1 0 1.650162 3.876600 -0.001258 10 1 0 -0.844985 3.876660 -0.002631 11 1 0 -2.092068 1.716356 -0.000862 12 5 0 -0.294863 2.924379 -0.001678 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395160 0.000000 3 C 2.416205 1.394712 0.000000 4 C 2.790065 2.416260 1.395427 0.000000 5 C 1.394829 2.416183 2.790080 2.416236 0.000000 6 H 1.099610 2.165553 3.412986 3.889675 2.165331 7 H 2.165414 1.099655 2.165330 3.413316 3.412938 8 H 3.413229 2.165375 1.099680 2.165806 3.889760 9 H 3.889745 3.413024 2.165678 1.099680 3.413344 10 H 3.413055 3.889707 3.413506 2.165528 2.165516 11 H 2.165365 3.413128 3.889684 3.412999 1.099604 12 B 2.416183 2.789946 2.416356 1.394825 1.395138 6 7 8 9 10 6 H 0.000000 7 H 2.494427 0.000000 8 H 4.320860 2.494768 0.000000 9 H 4.989355 4.320917 2.494678 0.000000 10 H 4.320781 4.989362 4.321228 2.495147 0.000000 11 H 2.494641 4.320704 4.989364 4.320988 2.494420 12 B 3.413102 3.889601 3.413209 2.165606 1.099761 11 12 11 H 0.000000 12 B 2.165471 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 -1.207653 -0.664281 0.000004 2 6 0 0.001130 -1.360925 -0.000362 3 6 0 1.208551 -0.662816 0.000193 4 6 0 1.207540 0.732610 -0.000084 5 6 0 -1.208695 0.730548 0.000244 6 1 0 -2.159491 -1.214869 0.000016 7 1 0 0.001613 -2.460580 0.000226 8 1 0 2.161368 -1.211850 0.000539 9 1 0 2.159673 1.282827 0.000295 10 1 0 -0.002123 2.528781 -0.000423 11 1 0 -2.161314 1.279771 0.000353 12 5 0 -0.000993 1.429020 -0.000196 --------------------------------------------------------------------- Rotational constants (GHZ): 5.8141014 5.6864693 2.8747887 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 193.2964869991 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= 9.21D-04 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) = -218.915144005 A.U. after 18 cycles NFock= 18 Conv=0.64D-08 -V/T= 2.0064 = 0.0000 = 0.0000 = 0.5000 = 0.7748 S= 0.5123 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7748, 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 -- -10.22306 -10.19763 -10.19761 -10.16509 -10.16493 Alpha occ. eigenvalues -- -6.67038 -0.84502 -0.73992 -0.70198 -0.59216 Alpha occ. eigenvalues -- -0.54684 -0.51430 -0.42674 -0.41980 -0.41489 Alpha occ. eigenvalues -- -0.39700 -0.37234 -0.31167 -0.30175 -0.25749 Alpha occ. eigenvalues -- -0.24634 Alpha virt. eigenvalues -- -0.00825 0.01463 0.08571 0.14103 0.15148 Alpha virt. eigenvalues -- 0.16794 0.17372 0.17604 0.24609 0.27821 Alpha virt. eigenvalues -- 0.29214 0.30441 0.31974 0.40415 0.40904 Alpha virt. eigenvalues -- 0.45161 0.45974 0.52312 0.54374 0.57910 Alpha virt. eigenvalues -- 0.58994 0.59213 0.60214 0.64498 0.65779 Alpha virt. eigenvalues -- 0.69277 0.69805 0.73638 0.79701 0.80862 Alpha virt. eigenvalues -- 0.82172 0.83329 0.83945 0.87861 0.91065 Alpha virt. eigenvalues -- 0.92061 1.00828 1.06452 1.07364 1.09146 Alpha virt. eigenvalues -- 1.12275 1.16843 1.17040 1.20548 1.27957 Alpha virt. eigenvalues -- 1.33877 1.36151 1.40210 1.40968 1.41408 Alpha virt. eigenvalues -- 1.53378 1.65465 1.70411 1.86114 1.88813 Alpha virt. eigenvalues -- 1.91895 1.92678 1.93115 1.93224 1.99217 Alpha virt. eigenvalues -- 2.00125 2.02443 2.05308 2.20047 2.28869 Alpha virt. eigenvalues -- 2.30984 2.33339 2.35197 2.36644 2.39009 Alpha virt. eigenvalues -- 2.39096 2.39472 2.41066 2.45495 2.47760 Alpha virt. eigenvalues -- 2.47879 2.53402 2.56863 2.57446 2.62274 Alpha virt. eigenvalues -- 2.74615 2.77595 2.82086 2.97334 3.02854 Alpha virt. eigenvalues -- 3.06367 3.20125 3.21976 3.24779 3.33182 Alpha virt. eigenvalues -- 3.48589 3.50870 3.65166 3.97191 4.18565 Alpha virt. eigenvalues -- 4.20439 4.43607 4.47711 4.77874 Beta occ. eigenvalues -- -10.21687 -10.19934 -10.19931 -10.16144 -10.16131 Beta occ. eigenvalues -- -6.66800 -0.83668 -0.73696 -0.68521 -0.58527 Beta occ. eigenvalues -- -0.54142 -0.51082 -0.42281 -0.41524 -0.41411 Beta occ. eigenvalues -- -0.39274 -0.34654 -0.30663 -0.29955 -0.24774 Beta virt. eigenvalues -- -0.15599 0.01151 0.04031 0.08745 0.14125 Beta virt. eigenvalues -- 0.15511 0.17538 0.17850 0.19049 0.25617 Beta virt. eigenvalues -- 0.28040 0.29695 0.30619 0.32318 0.40735 Beta virt. eigenvalues -- 0.41119 0.46364 0.46892 0.52693 0.55794 Beta virt. eigenvalues -- 0.58153 0.59572 0.59890 0.60284 0.66256 Beta virt. eigenvalues -- 0.66751 0.70387 0.70562 0.74887 0.80027 Beta virt. eigenvalues -- 0.80872 0.82506 0.83550 0.84227 0.88507 Beta virt. eigenvalues -- 0.91412 0.92219 1.00856 1.06896 1.07904 Beta virt. eigenvalues -- 1.09763 1.12435 1.18712 1.18752 1.20946 Beta virt. eigenvalues -- 1.28558 1.34894 1.37578 1.40610 1.41480 Beta virt. eigenvalues -- 1.42382 1.54334 1.66726 1.70742 1.86605 Beta virt. eigenvalues -- 1.88888 1.92618 1.93750 1.93935 1.94044 Beta virt. eigenvalues -- 1.99762 2.00688 2.03987 2.05386 2.21979 Beta virt. eigenvalues -- 2.29699 2.31284 2.33975 2.35508 2.36784 Beta virt. eigenvalues -- 2.39526 2.39622 2.39640 2.41140 2.46390 Beta virt. eigenvalues -- 2.47889 2.48449 2.53601 2.57633 2.57912 Beta virt. eigenvalues -- 2.63483 2.75358 2.78027 2.82345 2.97556 Beta virt. eigenvalues -- 3.03095 3.06713 3.20207 3.21995 3.24942 Beta virt. eigenvalues -- 3.33353 3.48693 3.51121 3.65954 3.97464 Beta virt. eigenvalues -- 4.19485 4.20508 4.44236 4.48311 4.78585 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.853678 0.480787 -0.053765 -0.028621 0.590225 0.362640 2 C 0.480787 4.949994 0.481245 -0.027569 -0.027572 -0.057315 3 C -0.053765 0.481245 4.853869 0.589732 -0.028658 0.005566 4 C -0.028621 -0.027569 0.589732 4.734422 -0.023546 0.000065 5 C 0.590225 -0.027572 -0.028658 -0.023546 4.734249 -0.039868 6 H 0.362640 -0.057315 0.005566 0.000065 -0.039868 0.650648 7 H -0.042212 0.370531 -0.042221 0.004330 0.004332 -0.006453 8 H 0.005563 -0.057287 0.362663 -0.039865 0.000065 -0.000141 9 H 0.000513 0.006908 -0.033458 0.360664 0.003862 0.000014 10 H 0.002292 0.001804 0.002290 -0.028233 -0.028256 -0.000246 11 H -0.033453 0.006910 0.000514 0.003859 0.360665 -0.009918 12 B -0.028745 -0.079034 -0.028777 0.508857 0.508778 0.008903 7 8 9 10 11 12 1 C -0.042212 0.005563 0.000513 0.002292 -0.033453 -0.028745 2 C 0.370531 -0.057287 0.006908 0.001804 0.006910 -0.079034 3 C -0.042221 0.362663 -0.033458 0.002290 0.000514 -0.028777 4 C 0.004330 -0.039865 0.360664 -0.028233 0.003859 0.508857 5 C 0.004332 0.000065 0.003862 -0.028256 0.360665 0.508778 6 H -0.006453 -0.000141 0.000014 -0.000246 -0.009918 0.008903 7 H 0.613196 -0.006456 -0.000165 0.000021 -0.000165 0.000657 8 H -0.006456 0.650566 -0.009905 -0.000245 0.000014 0.008895 9 H -0.000165 -0.009905 0.655152 -0.005680 -0.000191 -0.055915 10 H 0.000021 -0.000245 -0.005680 0.763890 -0.005681 0.370670 11 H -0.000165 0.000014 -0.000191 -0.005681 0.655190 -0.055897 12 B 0.000657 0.008895 -0.055915 0.370670 -0.055897 3.826511 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C -0.148250 0.018344 0.000878 -0.001341 -0.019239 0.001394 2 C 0.018344 0.475935 0.018304 -0.012642 -0.012609 -0.000111 3 C 0.000878 0.018304 -0.148953 -0.019235 -0.001325 -0.000003 4 C -0.001341 -0.012642 -0.019235 0.275214 -0.001265 -0.000055 5 C -0.019239 -0.012609 -0.001325 -0.001265 0.273520 -0.000030 6 H 0.001394 -0.000111 -0.000003 -0.000055 -0.000030 0.002507 7 H 0.000352 0.002126 0.000354 -0.000047 -0.000047 0.000145 8 H -0.000003 -0.000106 0.001395 -0.000034 -0.000055 -0.000002 9 H -0.000080 -0.000069 0.000774 0.002414 0.000143 -0.000001 10 H 0.000045 -0.000088 0.000045 -0.001051 -0.001050 0.000006 11 H 0.000773 -0.000068 -0.000080 0.000143 0.002411 0.000341 12 B -0.006327 -0.011270 -0.006336 0.057485 0.057271 0.000033 7 8 9 10 11 12 1 C 0.000352 -0.000003 -0.000080 0.000045 0.000773 -0.006327 2 C 0.002126 -0.000106 -0.000069 -0.000088 -0.000068 -0.011270 3 C 0.000354 0.001395 0.000774 0.000045 -0.000080 -0.006336 4 C -0.000047 -0.000034 0.002414 -0.001051 0.000143 0.057485 5 C -0.000047 -0.000055 0.000143 -0.001050 0.002411 0.057271 6 H 0.000145 -0.000002 -0.000001 0.000006 0.000341 0.000033 7 H -0.024530 0.000145 0.000005 0.000000 0.000005 -0.000027 8 H 0.000145 0.002534 0.000341 0.000006 -0.000001 0.000032 9 H 0.000005 0.000341 -0.018216 0.000141 0.000006 0.000375 10 H 0.000000 0.000006 0.000141 -0.020848 0.000140 0.007822 11 H 0.000005 -0.000001 0.000006 0.000140 -0.018128 0.000369 12 B -0.000027 0.000032 0.000375 0.007822 0.000369 0.189274 Mulliken charges and spin densities: 1 2 1 C -0.108902 -0.153454 2 C -0.049402 0.477747 3 C -0.108998 -0.154183 4 C -0.054094 0.299587 5 C -0.054276 0.297724 6 H 0.086105 0.004226 7 H 0.104607 -0.021518 8 H 0.086136 0.004253 9 H 0.078201 -0.014166 10 H -0.072625 -0.014831 11 H 0.078152 -0.014088 12 B 0.015097 0.288702 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 C -0.022798 -0.149228 2 C 0.055205 0.456230 3 C -0.022862 -0.149930 4 C 0.024107 0.285421 5 C 0.023876 0.283636 12 B -0.057528 0.273871 Electronic spatial extent (au): = 454.2001 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0029 Y= -1.8757 Z= 0.0005 Tot= 1.8757 Quadrupole moment (field-independent basis, Debye-Ang): XX= -32.5497 YY= -35.1224 ZZ= -36.9583 XY= 0.0042 XZ= 0.0009 YZ= 0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.3271 YY= -0.2456 ZZ= -2.0815 XY= 0.0042 XZ= 0.0009 YZ= 0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0118 YYY= -19.8994 ZZZ= 0.0005 XYY= 0.0103 XXY= -1.6611 XXZ= 0.0032 XZZ= 0.0009 YZZ= -0.5394 YYZ= 0.0047 XYZ= -0.0003 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -279.8882 YYYY= -315.4236 ZZZZ= -38.2376 XXXY= 0.0077 XXXZ= 0.0043 YYYX= 0.0326 YYYZ= 0.0019 ZZZX= 0.0007 ZZZY= 0.0005 XXYY= -93.3300 XXZZ= -60.6437 YYZZ= -58.8545 XXYZ= 0.0003 YYXZ= 0.0018 ZZXY= 0.0022 N-N= 1.932964869991D+02 E-N=-8.933578655070D+02 KE= 2.175153711193D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) -0.02294 -25.79035 -9.20264 -8.60274 2 C(13) 0.04760 53.51020 19.09377 17.84908 3 C(13) -0.02303 -25.89144 -9.23871 -8.63646 4 C(13) 0.02064 23.20359 8.27962 7.73989 5 C(13) 0.02049 23.03241 8.21854 7.68278 6 H(1) 0.00135 6.05206 2.15952 2.01875 7 H(1) -0.00702 -31.38378 -11.19851 -10.46850 8 H(1) 0.00136 6.09182 2.17371 2.03201 9 H(1) -0.00436 -19.50051 -6.95827 -6.50467 10 H(1) -0.00314 -14.01489 -5.00086 -4.67486 11 H(1) -0.00434 -19.39314 -6.91996 -6.46886 12 B(11) 0.00569 8.15627 2.91036 2.72064 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.050642 0.057630 -0.108272 2 Atom -0.244630 -0.227424 0.472055 3 Atom 0.050906 0.057964 -0.108870 4 Atom -0.141704 -0.157058 0.298762 5 Atom -0.140774 -0.156150 0.296924 6 Atom 0.004878 0.001562 -0.006440 7 Atom -0.031936 0.034852 -0.002916 8 Atom 0.004834 0.001615 -0.006449 9 Atom 0.019842 -0.015697 -0.004145 10 Atom -0.016068 0.019328 -0.003260 11 Atom 0.019810 -0.015671 -0.004140 12 Atom -0.062671 -0.081429 0.144101 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.005065 -0.000022 -0.000003 2 Atom -0.000018 -0.000052 0.000106 3 Atom 0.005085 0.000047 -0.000047 4 Atom 0.000602 -0.000159 -0.000002 5 Atom -0.000576 0.000021 -0.000146 6 Atom -0.002863 -0.000002 0.000002 7 Atom -0.000036 -0.000003 -0.000025 8 Atom 0.002884 0.000006 0.000000 9 Atom 0.016364 0.000015 0.000014 10 Atom -0.000067 0.000006 -0.000020 11 Atom -0.016231 -0.000010 0.000001 12 Atom -0.000041 0.000102 0.000115 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.1083 -14.529 -5.184 -4.846 0.0001 0.0000 1.0000 1 C(13) Bbb 0.0480 6.439 2.298 2.148 0.8854 0.4648 -0.0001 Bcc 0.0603 8.090 2.887 2.699 -0.4648 0.8854 0.0000 Baa -0.2446 -32.827 -11.713 -10.950 1.0000 0.0010 0.0001 2 C(13) Bbb -0.2274 -30.518 -10.890 -10.180 -0.0010 1.0000 -0.0002 Bcc 0.4721 63.345 22.603 21.130 -0.0001 0.0002 1.0000 Baa -0.1089 -14.609 -5.213 -4.873 -0.0003 0.0003 1.0000 3 C(13) Bbb 0.0482 6.474 2.310 2.160 0.8860 -0.4636 0.0004 Bcc 0.0606 8.135 2.903 2.714 0.4636 0.8860 -0.0001 Baa -0.1571 -21.079 -7.521 -7.031 -0.0391 0.9992 0.0000 4 C(13) Bbb -0.1417 -19.012 -6.784 -6.342 0.9992 0.0391 0.0004 Bcc 0.2988 40.091 14.305 13.373 -0.0004 0.0000 1.0000 Baa -0.1562 -20.957 -7.478 -6.990 0.0374 0.9993 0.0003 5 C(13) Bbb -0.1408 -18.888 -6.740 -6.300 0.9993 -0.0374 -0.0001 Bcc 0.2969 39.844 14.217 13.291 0.0000 -0.0003 1.0000 Baa -0.0064 -3.436 -1.226 -1.146 0.0001 -0.0002 1.0000 6 H(1) Bbb -0.0001 -0.047 -0.017 -0.016 0.4994 0.8664 0.0001 Bcc 0.0065 3.483 1.243 1.162 0.8664 -0.4994 -0.0002 Baa -0.0319 -17.040 -6.080 -5.684 1.0000 0.0005 0.0001 7 H(1) Bbb -0.0029 -1.556 -0.555 -0.519 -0.0001 0.0007 1.0000 Bcc 0.0349 18.595 6.635 6.203 -0.0005 1.0000 -0.0007 Baa -0.0064 -3.441 -1.228 -1.148 -0.0006 0.0002 1.0000 8 H(1) Bbb -0.0001 -0.042 -0.015 -0.014 -0.5063 0.8624 -0.0005 Bcc 0.0065 3.482 1.243 1.162 0.8624 0.5063 0.0004 Baa -0.0221 -11.783 -4.205 -3.930 -0.3636 0.9316 -0.0004 9 H(1) Bbb -0.0041 -2.211 -0.789 -0.738 -0.0007 0.0002 1.0000 Bcc 0.0262 13.995 4.994 4.668 0.9316 0.3636 0.0006 Baa -0.0161 -8.573 -3.059 -2.860 1.0000 0.0019 -0.0004 10 H(1) Bbb -0.0033 -1.739 -0.621 -0.580 0.0004 0.0009 1.0000 Bcc 0.0193 10.313 3.680 3.440 -0.0019 1.0000 -0.0009 Baa -0.0220 -11.725 -4.184 -3.911 0.3621 0.9321 0.0002 11 H(1) Bbb -0.0041 -2.209 -0.788 -0.737 0.0003 -0.0003 1.0000 Bcc 0.0261 13.934 4.972 4.648 0.9321 -0.3621 -0.0003 Baa -0.0814 -13.942 -4.975 -4.651 0.0022 1.0000 -0.0005 12 B(11) Bbb -0.0627 -10.730 -3.829 -3.579 1.0000 -0.0022 -0.0005 Bcc 0.1441 24.672 8.804 8.230 0.0005 0.0005 1.0000 --------------------------------------------------------------------------------- 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 -0.041319679 -0.001140689 -0.000034311 2 6 0.010305426 -0.018167730 0.000124141 3 6 0.021633198 0.035597369 -0.000071136 4 6 0.123197116 -0.005079707 0.000080735 5 6 -0.057154116 -0.108644812 0.000051857 6 1 0.006395877 0.004547430 -0.000000887 7 1 -0.003985635 0.006952667 -0.000043737 8 1 -0.007187686 -0.003264279 -0.000003301 9 1 0.004446830 -0.009617681 -0.000000917 10 1 -0.029901386 0.051804816 -0.000062387 11 1 0.006052714 -0.008697307 0.000017529 12 5 -0.032482659 0.055709923 -0.000057586 ------------------------------------------------------------------- Cartesian Forces: Max 0.123197116 RMS 0.034279467 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.118261849 RMS 0.025857119 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 --- 0.02153 0.02155 0.02155 0.02156 0.02262 Eigenvalues --- 0.02394 0.02444 0.02577 0.02684 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 0.33726 0.42106 Eigenvalues --- 0.42123 0.46412 0.46453 0.46466 0.46497 RFO step: Lambda=-7.21206561D-02 EMin= 2.15315630D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.781 Iteration 1 RMS(Cart)= 0.06141262 RMS(Int)= 0.00081739 Iteration 2 RMS(Cart)= 0.00102947 RMS(Int)= 0.00006828 Iteration 3 RMS(Cart)= 0.00000031 RMS(Int)= 0.00006828 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63647 0.03015 0.00000 0.03827 0.03816 2.67463 R2 2.63584 -0.01400 0.00000 -0.02037 -0.02037 2.61547 R3 2.07796 -0.00714 0.00000 -0.01362 -0.01362 2.06434 R4 2.63562 0.03029 0.00000 0.03843 0.03832 2.67394 R5 2.07805 -0.00801 0.00000 -0.01530 -0.01530 2.06275 R6 2.63697 -0.01432 0.00000 -0.02086 -0.02087 2.61611 R7 2.07809 -0.00719 0.00000 -0.01372 -0.01372 2.06438 R8 2.07809 -0.00610 0.00000 -0.01165 -0.01165 2.06645 R9 2.63584 0.11826 0.00000 0.17767 0.17777 2.81361 R10 2.07795 -0.00605 0.00000 -0.01155 -0.01155 2.06640 R11 2.63643 0.11795 0.00000 0.17738 0.17749 2.81391 R12 2.07825 0.05982 0.00000 0.11419 0.11419 2.19244 A1 2.09437 0.00513 0.00000 0.00322 0.00312 2.09749 A2 2.09435 -0.00596 0.00000 -0.01303 -0.01298 2.08137 A3 2.09447 0.00083 0.00000 0.00981 0.00986 2.10433 A4 2.09455 0.02499 0.00000 0.04585 0.04564 2.14018 A5 2.09406 -0.01247 0.00000 -0.02285 -0.02274 2.07132 A6 2.09458 -0.01252 0.00000 -0.02300 -0.02290 2.07168 A7 2.09429 0.00514 0.00000 0.00325 0.00314 2.09744 A8 2.09462 -0.00596 0.00000 -0.01304 -0.01298 2.08163 A9 2.09427 0.00082 0.00000 0.00979 0.00984 2.10412 A10 2.09407 -0.00518 0.00000 -0.02533 -0.02538 2.06868 A11 2.09429 -0.00764 0.00000 -0.00992 -0.00982 2.08447 A12 2.09483 0.01282 0.00000 0.03525 0.03520 2.13003 A13 2.09453 -0.00520 0.00000 -0.02540 -0.02545 2.06908 A14 2.09440 -0.00767 0.00000 -0.01001 -0.00991 2.08449 A15 2.09426 0.01287 0.00000 0.03542 0.03536 2.12962 A16 2.09448 -0.01996 0.00000 -0.03239 -0.03217 2.06231 A17 2.09459 0.00996 0.00000 0.01612 0.01601 2.11060 A18 2.09411 0.01000 0.00000 0.01627 0.01616 2.11028 D1 0.00056 -0.00002 0.00000 -0.00015 -0.00015 0.00041 D2 3.14078 0.00001 0.00000 0.00015 0.00015 3.14093 D3 -3.14112 -0.00001 0.00000 -0.00013 -0.00013 -3.14125 D4 -0.00091 0.00002 0.00000 0.00017 0.00017 -0.00074 D5 3.14140 0.00001 0.00000 0.00008 0.00007 3.14148 D6 0.00026 0.00000 0.00000 0.00000 0.00000 0.00026 D7 -0.00010 0.00001 0.00000 0.00005 0.00005 -0.00004 D8 -3.14124 0.00000 0.00000 -0.00003 -0.00003 -3.14127 D9 -0.00099 0.00002 0.00000 0.00021 0.00022 -0.00078 D10 3.14093 0.00001 0.00000 0.00013 0.00013 3.14106 D11 -3.14120 -0.00002 0.00000 -0.00009 -0.00009 -3.14129 D12 0.00072 -0.00003 0.00000 -0.00017 -0.00017 0.00054 D13 -3.14153 -0.00001 0.00000 -0.00005 -0.00005 -3.14158 D14 0.00060 -0.00003 0.00000 -0.00016 -0.00016 0.00044 D15 -0.00026 0.00000 0.00000 0.00003 0.00003 -0.00024 D16 -3.14132 -0.00002 0.00000 -0.00008 -0.00008 -3.14140 D17 0.00023 -0.00001 0.00000 -0.00003 -0.00003 0.00020 D18 -3.14158 0.00001 0.00000 0.00008 0.00008 -3.14150 D19 -3.14083 -0.00002 0.00000 -0.00012 -0.00011 -3.14095 D20 0.00054 0.00000 0.00000 -0.00001 -0.00001 0.00053 D21 -0.00066 0.00002 0.00000 0.00011 0.00010 -0.00055 D22 3.14116 0.00000 0.00000 0.00000 0.00000 3.14115 D23 3.14138 0.00001 0.00000 0.00004 0.00004 3.14143 D24 0.00001 -0.00001 0.00000 -0.00007 -0.00007 -0.00005 Item Value Threshold Converged? Maximum Force 0.118262 0.000450 NO RMS Force 0.025857 0.000300 NO Maximum Displacement 0.209346 0.001800 NO RMS Displacement 0.061053 0.001200 NO Predicted change in Energy=-3.757222D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.323649 0.490983 0.000018 2 6 0 1.091337 0.523300 0.000107 3 6 0 1.826769 1.732158 -0.000015 4 6 0 1.165972 2.948655 -0.001157 5 6 0 -1.046513 1.671260 -0.000689 6 1 0 -0.835580 -0.474042 0.000446 7 1 0 1.636889 -0.422151 0.001308 8 1 0 2.918493 1.693152 0.000571 9 1 0 1.760943 3.866145 -0.001231 10 1 0 -0.902963 3.977257 -0.002730 11 1 0 -2.138568 1.615254 -0.000852 12 5 0 -0.322733 2.972583 -0.001686 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.415355 0.000000 3 C 2.482904 1.414990 0.000000 4 C 2.873869 2.426503 1.384385 0.000000 5 C 1.384047 2.426564 2.873927 2.554765 0.000000 6 H 1.092404 2.169724 3.457661 3.964980 2.155647 7 H 2.162759 1.091561 2.162661 3.403543 3.403384 8 H 3.457845 2.169574 1.092420 2.155834 3.965066 9 H 3.967019 3.409250 2.135002 1.093516 3.563611 10 H 3.534080 3.988365 3.534390 2.310522 2.310462 11 H 2.134928 3.409494 3.967060 3.563417 1.093490 12 B 2.481600 2.828177 2.481737 1.488898 1.489059 6 7 8 9 10 6 H 0.000000 7 H 2.473014 0.000000 8 H 4.334719 2.473260 0.000000 9 H 5.057584 4.290090 2.462077 0.000000 10 H 4.451810 5.079927 4.452041 2.666222 0.000000 11 H 2.462303 4.290116 5.057661 4.502521 2.665668 12 B 3.484571 3.919738 3.484608 2.267192 1.160189 11 12 11 H 0.000000 12 B 2.267068 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 -1.241187 -0.669068 -0.000010 2 6 0 0.000711 -1.347976 -0.000287 3 6 0 1.241716 -0.668195 0.000148 4 6 0 1.277033 0.715739 -0.000054 5 6 0 -1.277732 0.714497 0.000218 6 1 0 -2.166767 -1.249283 -0.000045 7 1 0 0.000972 -2.439538 0.000175 8 1 0 2.167952 -1.247392 0.000412 9 1 0 2.250799 1.213291 0.000284 10 1 0 -0.001341 2.640388 -0.000420 11 1 0 -2.251722 1.211553 0.000318 12 5 0 -0.000628 1.480200 -0.000162 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7408031 5.2734887 2.7486162 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 189.5706565568 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= 9.86D-04 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\smc112\Desktop\3rd year computational lab\sc_boratabenzene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000004 0.000002 0.000149 Ang= -0.02 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7748 S= 0.5123 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 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) = -218.950702832 A.U. after 15 cycles NFock= 15 Conv=0.47D-08 -V/T= 2.0089 = 0.0000 = 0.0000 = 0.5000 = 0.7755 S= 0.5127 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7755, 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 -0.012084695 0.003221597 -0.000025502 2 6 0.003921160 -0.007069839 0.000090546 3 6 0.003247870 0.012354548 -0.000050688 4 6 0.038223754 -0.004319884 0.000043094 5 6 -0.015398058 -0.034989404 -0.000001470 6 1 0.003729671 0.001099176 0.000002702 7 1 -0.001201510 0.002109166 -0.000029601 8 1 -0.002831511 -0.002688247 -0.000000098 9 1 0.000763165 -0.003881539 -0.000005963 10 1 -0.009701693 0.016825593 -0.000021191 11 1 0.002963381 -0.002634845 0.000009268 12 5 -0.011631533 0.019973679 -0.000011097 ------------------------------------------------------------------- Cartesian Forces: Max 0.038223754 RMS 0.010935597 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.036122283 RMS 0.007958901 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= -3.56D-02 DEPred=-3.76D-02 R= 9.46D-01 TightC=F SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 9.0000D-01 Trust test= 9.46D-01 RLast= 3.00D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02153 0.02155 0.02155 0.02156 0.02261 Eigenvalues --- 0.02405 0.02453 0.02570 0.02684 0.15931 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16114 Eigenvalues --- 0.21936 0.22000 0.22104 0.33652 0.33717 Eigenvalues --- 0.33720 0.33722 0.33725 0.33971 0.41524 Eigenvalues --- 0.42410 0.46370 0.46464 0.46470 0.48654 RFO step: Lambda=-9.10339662D-04 EMin= 2.15308655D-02 Quartic linear search produced a step of 0.61887. Iteration 1 RMS(Cart)= 0.04311614 RMS(Int)= 0.00068745 Iteration 2 RMS(Cart)= 0.00089285 RMS(Int)= 0.00013361 Iteration 3 RMS(Cart)= 0.00000021 RMS(Int)= 0.00013361 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67463 0.00606 0.02362 -0.01265 0.01076 2.68539 R2 2.61547 -0.00512 -0.01261 -0.00276 -0.01538 2.60009 R3 2.06434 -0.00272 -0.00843 -0.00320 -0.01163 2.05272 R4 2.67394 0.00620 0.02371 -0.01230 0.01120 2.68515 R5 2.06275 -0.00243 -0.00947 -0.00060 -0.01006 2.05269 R6 2.61611 -0.00529 -0.01291 -0.00305 -0.01598 2.60013 R7 2.06438 -0.00273 -0.00849 -0.00320 -0.01169 2.05269 R8 2.06645 -0.00284 -0.00721 -0.00521 -0.01242 2.05403 R9 2.81361 0.03612 0.11002 -0.00001 0.11021 2.92382 R10 2.06640 -0.00282 -0.00715 -0.00519 -0.01234 2.05406 R11 2.81391 0.03603 0.10984 0.00004 0.11008 2.92399 R12 2.19244 0.01942 0.07067 0.01070 0.08137 2.27381 A1 2.09749 0.00325 0.00193 0.00978 0.01150 2.10898 A2 2.08137 -0.00449 -0.00803 -0.02628 -0.03421 2.04716 A3 2.10433 0.00125 0.00610 0.01651 0.02271 2.12704 A4 2.14018 0.00540 0.02824 -0.01553 0.01230 2.15249 A5 2.07132 -0.00269 -0.01407 0.00785 -0.00601 2.06530 A6 2.07168 -0.00272 -0.01417 0.00768 -0.00629 2.06540 A7 2.09744 0.00326 0.00195 0.00985 0.01158 2.10901 A8 2.08163 -0.00451 -0.00804 -0.02641 -0.03434 2.04730 A9 2.10412 0.00125 0.00609 0.01656 0.02276 2.12687 A10 2.06868 -0.00217 -0.01571 -0.01319 -0.02899 2.03969 A11 2.08447 -0.00134 -0.00608 0.00878 0.00290 2.08737 A12 2.13003 0.00351 0.02178 0.00441 0.02610 2.15613 A13 2.06908 -0.00220 -0.01575 -0.01343 -0.02928 2.03980 A14 2.08449 -0.00135 -0.00613 0.00878 0.00285 2.08733 A15 2.12962 0.00355 0.02188 0.00465 0.02644 2.15606 A16 2.06231 -0.00922 -0.01991 -0.02165 -0.04112 2.02119 A17 2.11060 0.00460 0.00991 0.01073 0.02041 2.13101 A18 2.11028 0.00463 0.01000 0.01092 0.02071 2.13098 D1 0.00041 -0.00001 -0.00009 -0.00090 -0.00099 -0.00057 D2 3.14093 0.00001 0.00009 0.00099 0.00109 -3.14117 D3 -3.14125 -0.00001 -0.00008 -0.00076 -0.00085 3.14109 D4 -0.00074 0.00002 0.00011 0.00112 0.00123 0.00049 D5 3.14148 0.00001 0.00005 0.00037 0.00039 -3.14131 D6 0.00026 0.00000 0.00000 -0.00011 -0.00012 0.00014 D7 -0.00004 0.00000 0.00003 0.00023 0.00025 0.00021 D8 -3.14127 0.00000 -0.00002 -0.00024 -0.00026 -3.14153 D9 -0.00078 0.00002 0.00013 0.00141 0.00155 0.00077 D10 3.14106 0.00001 0.00008 0.00088 0.00098 -3.14114 D11 -3.14129 -0.00001 -0.00005 -0.00048 -0.00053 3.14136 D12 0.00054 -0.00002 -0.00011 -0.00100 -0.00110 -0.00055 D13 -3.14158 0.00000 -0.00003 -0.00030 -0.00034 3.14126 D14 0.00044 -0.00001 -0.00010 -0.00086 -0.00094 -0.00051 D15 -0.00024 0.00000 0.00002 0.00022 0.00024 0.00000 D16 -3.14140 -0.00001 -0.00005 -0.00034 -0.00036 3.14142 D17 0.00020 0.00000 -0.00002 -0.00010 -0.00011 0.00010 D18 -3.14150 0.00001 0.00005 0.00037 0.00041 -3.14109 D19 -3.14095 -0.00001 -0.00007 -0.00067 -0.00074 3.14150 D20 0.00053 0.00000 0.00000 -0.00021 -0.00022 0.00032 D21 -0.00055 0.00001 0.00006 0.00059 0.00064 0.00009 D22 3.14115 0.00000 0.00000 0.00012 0.00012 3.14128 D23 3.14143 0.00000 0.00002 0.00010 0.00011 3.14153 D24 -0.00005 -0.00001 -0.00004 -0.00036 -0.00041 -0.00047 Item Value Threshold Converged? Maximum Force 0.036122 0.000450 NO RMS Force 0.007959 0.000300 NO Maximum Displacement 0.155556 0.001800 NO RMS Displacement 0.042858 0.001200 NO Predicted change in Energy=-3.461486D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.333604 0.489671 0.000096 2 6 0 1.086845 0.530892 0.000824 3 6 0 1.832782 1.740267 -0.000123 4 6 0 1.197528 2.960772 -0.000925 5 6 0 -1.072840 1.650124 -0.000928 6 1 0 -0.803492 -0.489691 0.000446 7 1 0 1.629890 -0.409860 0.001216 8 1 0 2.915866 1.657603 0.000126 9 1 0 1.830851 3.844147 -0.001305 10 1 0 -0.950217 4.059574 -0.002692 11 1 0 -2.154563 1.543557 -0.001173 12 5 0 -0.348649 3.017500 -0.001475 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.421048 0.000000 3 C 2.501444 1.420919 0.000000 4 C 2.907010 2.432399 1.375929 0.000000 5 C 1.375908 2.432472 2.907020 2.621520 0.000000 6 H 1.086252 2.148247 3.452920 3.988706 2.156701 7 H 2.159737 1.086238 2.159679 3.398249 3.398277 8 H 3.452988 2.148207 1.086235 2.156603 3.988713 9 H 3.992165 3.395763 2.103881 1.086946 3.639390 10 H 3.622766 4.074461 3.622744 2.412504 2.412570 11 H 2.103941 3.395913 3.992194 3.639369 1.086960 12 B 2.527875 2.871213 2.527838 1.547217 1.547311 6 7 8 9 10 6 H 0.000000 7 H 2.434691 0.000000 8 H 4.294706 2.434777 0.000000 9 H 5.071678 4.258752 2.440949 0.000000 10 H 4.551632 5.160698 4.551491 2.789400 0.000000 11 H 2.441208 4.258864 5.071712 4.601765 2.789407 12 B 3.536563 3.957451 3.536436 2.331001 1.203247 11 12 11 H 0.000000 12 B 2.331058 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 -1.250719 -0.670560 -0.000041 2 6 0 0.000096 -1.344978 0.000241 3 6 0 1.250725 -0.670488 -0.000149 4 6 0 1.310712 0.704132 0.000073 5 6 0 -1.310808 0.704035 -0.000045 6 1 0 -2.147282 -1.283846 -0.000186 7 1 0 0.000104 -2.431216 -0.000174 8 1 0 2.147424 -1.283542 -0.000317 9 1 0 2.300835 1.152582 0.000070 10 1 0 -0.000063 2.729483 -0.000246 11 1 0 -2.300930 1.152521 0.000000 12 5 0 -0.000024 1.526235 0.000077 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6482206 5.1181294 2.6850626 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 187.8183963943 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: "\\icnas3.cc.ic.ac.uk\smc112\Desktop\3rd year computational lab\sc_boratabenzene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000001 0.000000 0.000200 Ang= -0.02 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7754 S= 0.5126 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 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) = -218.955977929 A.U. after 15 cycles NFock= 15 Conv=0.32D-08 -V/T= 2.0099 = 0.0000 = 0.0000 = 0.5000 = 0.7754 S= 0.5126 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7754, 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 0.003649990 0.001786472 0.000025239 2 6 -0.000078731 0.000017376 -0.000092751 3 6 -0.003341264 -0.002207029 0.000049056 4 6 0.002474578 -0.000760430 -0.000003906 5 6 -0.000566006 -0.002492440 0.000020357 6 1 -0.001385166 -0.001070841 0.000005264 7 1 0.000567912 -0.000979242 0.000024872 8 1 0.001631546 0.000648816 0.000000374 9 1 -0.000353519 0.002120381 -0.000006949 10 1 0.001786106 -0.003094818 0.000013413 11 1 -0.001648607 0.001359510 -0.000012475 12 5 -0.002736840 0.004672245 -0.000022494 ------------------------------------------------------------------- Cartesian Forces: Max 0.004672245 RMS 0.001703824 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003573256 RMS 0.000917274 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= -5.28D-03 DEPred=-3.46D-03 R= 1.52D+00 TightC=F SS= 1.41D+00 RLast= 2.04D-01 DXNew= 8.4853D-01 6.1347D-01 Trust test= 1.52D+00 RLast= 2.04D-01 DXMaxT set to 6.13D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02153 0.02155 0.02155 0.02156 0.02260 Eigenvalues --- 0.02415 0.02463 0.02562 0.02684 0.15972 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16104 Eigenvalues --- 0.21814 0.22000 0.22071 0.31231 0.33718 Eigenvalues --- 0.33721 0.33724 0.33730 0.33978 0.35924 Eigenvalues --- 0.42497 0.45019 0.46443 0.46467 0.46534 RFO step: Lambda=-1.60089342D-04 EMin= 2.15294817D-02 Quartic linear search produced a step of -0.03890. Iteration 1 RMS(Cart)= 0.00439916 RMS(Int)= 0.00001775 Iteration 2 RMS(Cart)= 0.00001840 RMS(Int)= 0.00000365 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000365 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68539 -0.00022 -0.00042 -0.00009 -0.00050 2.68489 R2 2.60009 0.00111 0.00060 0.00172 0.00232 2.60241 R3 2.05272 0.00156 0.00045 0.00406 0.00452 2.05723 R4 2.68515 -0.00016 -0.00044 0.00006 -0.00037 2.68478 R5 2.05269 0.00113 0.00039 0.00287 0.00326 2.05596 R6 2.60013 0.00112 0.00062 0.00174 0.00236 2.60249 R7 2.05269 0.00158 0.00045 0.00410 0.00455 2.05724 R8 2.05403 0.00152 0.00048 0.00391 0.00439 2.05842 R9 2.92382 0.00112 -0.00429 0.00661 0.00232 2.92613 R10 2.05406 0.00151 0.00048 0.00388 0.00436 2.05842 R11 2.92399 0.00108 -0.00428 0.00652 0.00223 2.92623 R12 2.27381 -0.00357 -0.00317 -0.00733 -0.01049 2.26331 A1 2.10898 0.00098 -0.00045 0.00439 0.00395 2.11293 A2 2.04716 0.00032 0.00133 0.00187 0.00319 2.05035 A3 2.12704 -0.00130 -0.00088 -0.00626 -0.00714 2.11990 A4 2.15249 -0.00084 -0.00048 -0.00368 -0.00415 2.14834 A5 2.06530 0.00042 0.00023 0.00186 0.00209 2.06739 A6 2.06540 0.00042 0.00024 0.00182 0.00206 2.06746 A7 2.10901 0.00097 -0.00045 0.00436 0.00392 2.11293 A8 2.04730 0.00031 0.00134 0.00179 0.00312 2.05042 A9 2.12687 -0.00128 -0.00089 -0.00615 -0.00704 2.11983 A10 2.03969 0.00180 0.00113 0.00952 0.01065 2.05034 A11 2.08737 -0.00046 -0.00011 -0.00175 -0.00186 2.08551 A12 2.15613 -0.00133 -0.00102 -0.00777 -0.00878 2.14734 A13 2.03980 0.00178 0.00114 0.00945 0.01059 2.05038 A14 2.08733 -0.00045 -0.00011 -0.00172 -0.00184 2.08550 A15 2.15606 -0.00133 -0.00103 -0.00773 -0.00875 2.14731 A16 2.02119 -0.00019 0.00160 -0.00161 -0.00002 2.02117 A17 2.13101 0.00010 -0.00079 0.00080 0.00001 2.13103 A18 2.13098 0.00010 -0.00081 0.00081 0.00001 2.13099 D1 -0.00057 0.00002 0.00004 0.00073 0.00077 0.00019 D2 -3.14117 -0.00001 -0.00004 -0.00049 -0.00054 3.14148 D3 3.14109 0.00001 0.00003 0.00066 0.00069 -3.14141 D4 0.00049 -0.00001 -0.00005 -0.00056 -0.00061 -0.00012 D5 -3.14131 -0.00001 -0.00002 -0.00034 -0.00036 3.14152 D6 0.00014 0.00000 0.00000 -0.00012 -0.00012 0.00002 D7 0.00021 -0.00001 -0.00001 -0.00026 -0.00028 -0.00007 D8 -3.14153 0.00000 0.00001 -0.00005 -0.00004 -3.14156 D9 0.00077 -0.00002 -0.00006 -0.00091 -0.00097 -0.00020 D10 -3.14114 -0.00001 -0.00004 -0.00056 -0.00060 3.14144 D11 3.14136 0.00001 0.00002 0.00031 0.00033 -3.14149 D12 -0.00055 0.00001 0.00004 0.00066 0.00071 0.00015 D13 3.14126 0.00001 0.00001 0.00041 0.00042 -3.14150 D14 -0.00051 0.00001 0.00004 0.00047 0.00050 0.00000 D15 0.00000 0.00000 -0.00001 0.00004 0.00003 0.00003 D16 3.14142 0.00000 0.00001 0.00010 0.00011 3.14154 D17 0.00010 0.00000 0.00000 0.00009 0.00010 0.00019 D18 -3.14109 -0.00001 -0.00002 -0.00021 -0.00023 -3.14132 D19 3.14150 0.00000 0.00003 0.00016 0.00018 -3.14150 D20 0.00032 0.00000 0.00001 -0.00015 -0.00014 0.00017 D21 0.00009 -0.00001 -0.00002 -0.00026 -0.00029 -0.00020 D22 3.14128 0.00000 0.00000 0.00004 0.00004 3.14131 D23 3.14153 0.00000 0.00000 -0.00003 -0.00004 3.14149 D24 -0.00047 0.00001 0.00002 0.00027 0.00029 -0.00018 Item Value Threshold Converged? Maximum Force 0.003573 0.000450 NO RMS Force 0.000917 0.000300 NO Maximum Displacement 0.015375 0.001800 NO RMS Displacement 0.004400 0.001200 NO Predicted change in Energy=-8.639640D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.331293 0.488911 0.000076 2 6 0 1.088976 0.527160 0.000365 3 6 0 1.832318 1.737905 -0.000030 4 6 0 1.198760 2.960696 -0.000966 5 6 0 -1.073350 1.649022 -0.000843 6 1 0 -0.807393 -0.490103 0.000600 7 1 0 1.632883 -0.415089 0.001204 8 1 0 2.918219 1.660683 0.000383 9 1 0 1.825632 3.851505 -0.001313 10 1 0 -0.947453 4.054714 -0.002693 11 1 0 -2.158261 1.551693 -0.001095 12 5 0 -0.348641 3.017460 -0.001600 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.420784 0.000000 3 C 2.498238 1.420725 0.000000 4 C 2.907022 2.436011 1.377176 0.000000 5 C 1.377137 2.436028 2.907027 2.623542 0.000000 6 H 1.088642 2.151985 3.454286 3.991574 2.155595 7 H 2.162222 1.087965 2.162212 3.403585 3.403565 8 H 3.454327 2.151977 1.088644 2.155592 3.991587 9 H 3.994917 3.404987 2.113611 1.089270 3.640746 10 H 3.618647 4.073168 3.618666 2.408965 2.408985 11 H 2.113604 3.405029 3.994922 3.640725 1.089268 12 B 2.528609 2.875473 2.528606 1.548442 1.548492 6 7 8 9 10 6 H 0.000000 7 H 2.441428 0.000000 8 H 4.301868 2.441500 0.000000 9 H 5.077635 4.270946 2.448153 0.000000 10 H 4.546976 5.161133 4.546957 2.780521 0.000000 11 H 2.448220 4.270950 5.077651 4.600059 2.780499 12 B 3.537437 3.963438 3.537404 2.328754 1.197694 11 12 11 H 0.000000 12 B 2.328776 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 -1.249119 -0.671203 0.000019 2 6 0 0.000036 -1.348137 -0.000109 3 6 0 1.249119 -0.671196 0.000028 4 6 0 1.311753 0.704556 0.000059 5 6 0 -1.311789 0.704507 0.000061 6 1 0 -2.150904 -1.281060 0.000074 7 1 0 0.000014 -2.436102 -0.000032 8 1 0 2.150964 -1.280967 0.000055 9 1 0 2.300017 1.162644 0.000079 10 1 0 -0.000037 2.725030 -0.000313 11 1 0 -2.300042 1.162613 0.000085 12 5 0 -0.000003 1.527336 -0.000059 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6350433 5.1186177 2.6822152 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 187.7035429406 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: "\\icnas3.cc.ic.ac.uk\smc112\Desktop\3rd year computational lab\sc_boratabenzene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000012 Ang= 0.00 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7755 S= 0.5126 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) = -218.956080080 A.U. after 11 cycles NFock= 11 Conv=0.66D-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 0.000527789 0.000437719 -0.000005592 2 6 -0.000117555 0.000155541 0.000025331 3 6 -0.000635481 -0.000195899 -0.000009194 4 6 0.001531993 -0.000579468 -0.000002910 5 6 -0.000264151 -0.001580220 -0.000003994 6 1 -0.000176197 0.000026327 -0.000002070 7 1 -0.000088584 0.000158841 -0.000006833 8 1 0.000063243 0.000160570 -0.000000456 9 1 -0.000355570 0.000062543 0.000002344 10 1 0.000535901 -0.000926462 0.000003039 11 1 0.000122684 0.000336461 0.000002523 12 5 -0.001144074 0.001944047 -0.000002188 ------------------------------------------------------------------- Cartesian Forces: Max 0.001944047 RMS 0.000596002 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001070293 RMS 0.000257321 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= -1.02D-04 DEPred=-8.64D-05 R= 1.18D+00 TightC=F SS= 1.41D+00 RLast= 2.81D-02 DXNew= 1.0317D+00 8.4321D-02 Trust test= 1.18D+00 RLast= 2.81D-02 DXMaxT set to 6.13D-01 ITU= 1 1 1 0 Eigenvalues --- 0.02153 0.02155 0.02156 0.02157 0.02259 Eigenvalues --- 0.02412 0.02460 0.02562 0.02684 0.13390 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16047 Eigenvalues --- 0.21639 0.22000 0.22275 0.30482 0.31909 Eigenvalues --- 0.33721 0.33721 0.33730 0.33820 0.36213 Eigenvalues --- 0.42493 0.45076 0.46455 0.46468 0.48828 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-7.31058306D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.19849 -0.19849 Iteration 1 RMS(Cart)= 0.00085252 RMS(Int)= 0.00000115 Iteration 2 RMS(Cart)= 0.00000139 RMS(Int)= 0.00000012 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68489 -0.00031 -0.00010 -0.00082 -0.00092 2.68397 R2 2.60241 -0.00041 0.00046 -0.00145 -0.00099 2.60142 R3 2.05723 0.00005 0.00090 -0.00048 0.00041 2.05765 R4 2.68478 -0.00029 -0.00007 -0.00077 -0.00085 2.68394 R5 2.05596 -0.00018 0.00065 -0.00115 -0.00050 2.05545 R6 2.60249 -0.00042 0.00047 -0.00151 -0.00104 2.60145 R7 2.05724 0.00005 0.00090 -0.00050 0.00041 2.05765 R8 2.05842 -0.00015 0.00087 -0.00121 -0.00034 2.05808 R9 2.92613 0.00072 0.00046 0.00212 0.00258 2.92872 R10 2.05842 -0.00015 0.00087 -0.00120 -0.00034 2.05808 R11 2.92623 0.00070 0.00044 0.00208 0.00253 2.92875 R12 2.26331 -0.00107 -0.00208 -0.00207 -0.00415 2.25917 A1 2.11293 0.00015 0.00078 0.00001 0.00079 2.11373 A2 2.05035 0.00010 0.00063 0.00051 0.00115 2.05150 A3 2.11990 -0.00025 -0.00142 -0.00052 -0.00194 2.11796 A4 2.14834 0.00013 -0.00082 0.00077 -0.00006 2.14828 A5 2.06739 -0.00006 0.00041 -0.00036 0.00005 2.06744 A6 2.06746 -0.00007 0.00041 -0.00040 0.00001 2.06746 A7 2.11293 0.00015 0.00078 0.00001 0.00079 2.11373 A8 2.05042 0.00010 0.00062 0.00048 0.00110 2.05152 A9 2.11983 -0.00024 -0.00140 -0.00050 -0.00189 2.11794 A10 2.05034 0.00036 0.00211 0.00097 0.00308 2.05342 A11 2.08551 -0.00005 -0.00037 0.00027 -0.00010 2.08540 A12 2.14734 -0.00031 -0.00174 -0.00124 -0.00298 2.14436 A13 2.05038 0.00036 0.00210 0.00096 0.00306 2.05344 A14 2.08550 -0.00005 -0.00036 0.00027 -0.00010 2.08540 A15 2.14731 -0.00031 -0.00174 -0.00122 -0.00296 2.14435 A16 2.02117 -0.00032 0.00000 -0.00133 -0.00133 2.01984 A17 2.13103 0.00016 0.00000 0.00065 0.00066 2.13169 A18 2.13099 0.00016 0.00000 0.00067 0.00067 2.13166 D1 0.00019 0.00000 0.00015 -0.00036 -0.00021 -0.00002 D2 3.14148 0.00000 -0.00011 0.00021 0.00011 3.14159 D3 -3.14141 0.00000 0.00014 -0.00032 -0.00018 -3.14159 D4 -0.00012 0.00000 -0.00012 0.00026 0.00014 0.00002 D5 3.14152 0.00000 -0.00007 0.00020 0.00013 -3.14154 D6 0.00002 0.00000 -0.00002 0.00008 0.00006 0.00008 D7 -0.00007 0.00000 -0.00005 0.00016 0.00011 0.00004 D8 -3.14156 0.00000 -0.00001 0.00004 0.00003 -3.14154 D9 -0.00020 0.00000 -0.00019 0.00040 0.00021 0.00001 D10 3.14144 0.00000 -0.00012 0.00026 0.00014 3.14159 D11 -3.14149 0.00000 0.00007 -0.00017 -0.00011 3.14158 D12 0.00015 0.00000 0.00014 -0.00031 -0.00017 -0.00002 D13 -3.14150 0.00000 0.00008 -0.00023 -0.00015 3.14154 D14 0.00000 0.00000 0.00010 -0.00016 -0.00005 -0.00006 D15 0.00003 0.00000 0.00001 -0.00009 -0.00008 -0.00004 D16 3.14154 0.00000 0.00002 -0.00001 0.00001 3.14155 D17 0.00019 0.00000 0.00002 -0.00010 -0.00008 0.00011 D18 -3.14132 0.00000 -0.00005 -0.00005 -0.00010 -3.14142 D19 -3.14150 0.00000 0.00004 -0.00002 0.00001 -3.14148 D20 0.00017 0.00000 -0.00003 0.00003 0.00000 0.00017 D21 -0.00020 0.00000 -0.00006 0.00014 0.00008 -0.00012 D22 3.14131 0.00000 0.00001 0.00009 0.00010 3.14141 D23 3.14149 0.00000 -0.00001 0.00001 0.00000 3.14149 D24 -0.00018 0.00000 0.00006 -0.00004 0.00002 -0.00016 Item Value Threshold Converged? Maximum Force 0.001070 0.000450 NO RMS Force 0.000257 0.000300 YES Maximum Displacement 0.002628 0.001800 NO RMS Displacement 0.000852 0.001200 YES Predicted change in Energy=-7.882029D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.330728 0.488808 0.000068 2 6 0 1.089055 0.527002 0.000488 3 6 0 1.832130 1.737385 -0.000048 4 6 0 1.199759 2.960172 -0.001014 5 6 0 -1.073391 1.647910 -0.000880 6 1 0 -0.808077 -0.489841 0.000542 7 1 0 1.632848 -0.415006 0.001241 8 1 0 2.918333 1.661375 0.000346 9 1 0 1.824461 3.852284 -0.001330 10 1 0 -0.946679 4.053369 -0.002616 11 1 0 -2.158345 1.553084 -0.001105 12 5 0 -0.348970 3.018013 -0.001603 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.420297 0.000000 3 C 2.497379 1.420278 0.000000 4 C 2.906894 2.435687 1.376626 0.000000 5 C 1.376614 2.435695 2.906899 2.624737 0.000000 6 H 1.088860 2.152459 3.454161 3.991741 2.154152 7 H 2.161600 1.087700 2.161597 3.402851 3.402846 8 H 3.454174 2.152455 1.088860 2.154152 3.991748 9 H 3.994723 3.405632 2.114913 1.089090 3.640991 10 H 3.617387 4.071791 3.617398 2.408792 2.408794 11 H 2.114915 3.405650 3.994729 3.640983 1.089089 12 B 2.529271 2.876292 2.529270 1.549809 1.549828 6 7 8 9 10 6 H 0.000000 7 H 2.442072 0.000000 8 H 4.302774 2.442096 0.000000 9 H 5.077825 4.271591 2.448804 0.000000 10 H 4.545324 5.159491 4.545323 2.778426 0.000000 11 H 2.448829 4.271595 5.077833 4.598811 2.778410 12 B 3.537770 3.963992 3.537759 2.328049 1.195499 11 12 11 H 0.000000 12 B 2.328058 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 -1.248684 -0.671295 -0.000006 2 6 0 0.000023 -1.348035 -0.000014 3 6 0 1.248695 -0.671274 -0.000001 4 6 0 1.312357 0.703880 0.000026 5 6 0 -1.312381 0.703845 0.000033 6 1 0 -2.151367 -1.280210 -0.000015 7 1 0 0.000023 -2.435734 -0.000045 8 1 0 2.151407 -1.280148 -0.000003 9 1 0 2.299392 1.164181 0.000089 10 1 0 -0.000037 2.723757 -0.000184 11 1 0 -2.299419 1.164140 0.000092 12 5 0 -0.000012 1.528257 -0.000032 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6349192 5.1180975 2.6820442 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 187.7089610587 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: "\\icnas3.cc.ic.ac.uk\smc112\Desktop\3rd year computational lab\sc_boratabenzene.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 = 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) = -218.956088581 A.U. after 10 cycles NFock= 10 Conv=0.39D-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 -0.000040468 -0.000124413 0.000002137 2 6 -0.000044409 0.000060777 -0.000004431 3 6 0.000129299 -0.000013938 0.000001414 4 6 0.000135485 -0.000049643 0.000001268 5 6 -0.000023171 -0.000129251 -0.000000036 6 1 0.000051294 0.000043654 0.000000770 7 1 -0.000004962 0.000010399 0.000000829 8 1 -0.000063720 -0.000024068 0.000000735 9 1 -0.000033418 -0.000029539 -0.000002237 10 1 0.000050519 -0.000086060 0.000001686 11 1 0.000042312 0.000012907 -0.000001918 12 5 -0.000198762 0.000329174 -0.000000217 ------------------------------------------------------------------- Cartesian Forces: Max 0.000329174 RMS 0.000083146 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000151767 RMS 0.000042695 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= -8.50D-06 DEPred=-7.88D-06 R= 1.08D+00 TightC=F SS= 1.41D+00 RLast= 9.24D-03 DXNew= 1.0317D+00 2.7712D-02 Trust test= 1.08D+00 RLast= 9.24D-03 DXMaxT set to 6.13D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.02153 0.02155 0.02156 0.02157 0.02259 Eigenvalues --- 0.02411 0.02458 0.02562 0.02684 0.13348 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16121 Eigenvalues --- 0.21285 0.22000 0.22732 0.29179 0.31409 Eigenvalues --- 0.33721 0.33721 0.33736 0.33843 0.35870 Eigenvalues --- 0.42492 0.45162 0.46455 0.46468 0.49198 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-1.93307470D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.13368 -0.15815 0.02447 Iteration 1 RMS(Cart)= 0.00017243 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68397 -0.00003 -0.00011 0.00000 -0.00011 2.68387 R2 2.60142 0.00003 -0.00019 0.00025 0.00006 2.60148 R3 2.05765 -0.00006 -0.00006 -0.00011 -0.00017 2.05748 R4 2.68394 -0.00002 -0.00010 0.00002 -0.00008 2.68385 R5 2.05545 -0.00001 -0.00015 0.00012 -0.00002 2.05543 R6 2.60145 0.00002 -0.00020 0.00024 0.00004 2.60149 R7 2.05765 -0.00006 -0.00006 -0.00011 -0.00017 2.05748 R8 2.05808 -0.00004 -0.00015 0.00003 -0.00012 2.05796 R9 2.92872 0.00015 0.00029 0.00029 0.00058 2.92929 R10 2.05808 -0.00004 -0.00015 0.00003 -0.00012 2.05796 R11 2.92875 0.00014 0.00028 0.00027 0.00056 2.92931 R12 2.25917 -0.00010 -0.00030 -0.00012 -0.00042 2.25875 A1 2.11373 -0.00002 0.00001 -0.00009 -0.00008 2.11364 A2 2.05150 -0.00002 0.00008 -0.00019 -0.00011 2.05139 A3 2.11796 0.00004 -0.00008 0.00028 0.00020 2.11815 A4 2.14828 0.00006 0.00009 0.00011 0.00020 2.14848 A5 2.06744 -0.00003 -0.00004 -0.00005 -0.00009 2.06735 A6 2.06746 -0.00003 -0.00005 -0.00006 -0.00011 2.06736 A7 2.11373 -0.00002 0.00001 -0.00009 -0.00008 2.11364 A8 2.05152 -0.00002 0.00007 -0.00020 -0.00013 2.05139 A9 2.11794 0.00004 -0.00008 0.00029 0.00021 2.11815 A10 2.05342 -0.00001 0.00015 -0.00008 0.00007 2.05349 A11 2.08540 0.00004 0.00003 0.00020 0.00023 2.08563 A12 2.14436 -0.00003 -0.00018 -0.00012 -0.00030 2.14406 A13 2.05344 -0.00001 0.00015 -0.00009 0.00006 2.05350 A14 2.08540 0.00004 0.00003 0.00020 0.00023 2.08563 A15 2.14435 -0.00003 -0.00018 -0.00011 -0.00029 2.14405 A16 2.01984 -0.00010 -0.00018 -0.00032 -0.00050 2.01934 A17 2.13169 0.00005 0.00009 0.00016 0.00024 2.13193 A18 2.13166 0.00005 0.00009 0.00017 0.00025 2.13192 D1 -0.00002 0.00000 -0.00005 0.00009 0.00005 0.00003 D2 3.14159 0.00000 0.00003 -0.00004 -0.00001 3.14158 D3 -3.14159 0.00000 -0.00004 0.00007 0.00003 -3.14156 D4 0.00002 0.00000 0.00003 -0.00006 -0.00003 -0.00001 D5 -3.14154 0.00000 0.00003 -0.00008 -0.00005 -3.14159 D6 0.00008 0.00000 0.00001 -0.00005 -0.00004 0.00003 D7 0.00004 0.00000 0.00002 -0.00006 -0.00004 0.00000 D8 -3.14154 0.00000 0.00000 -0.00003 -0.00003 -3.14157 D9 0.00001 0.00000 0.00005 -0.00009 -0.00004 -0.00003 D10 3.14159 0.00000 0.00003 -0.00006 -0.00003 3.14156 D11 3.14158 0.00000 -0.00002 0.00004 0.00002 -3.14158 D12 -0.00002 0.00000 -0.00004 0.00007 0.00003 0.00001 D13 3.14154 0.00000 -0.00003 0.00008 0.00005 3.14159 D14 -0.00006 0.00000 -0.00002 0.00005 0.00003 -0.00003 D15 -0.00004 0.00000 -0.00001 0.00005 0.00004 0.00000 D16 3.14155 0.00000 0.00000 0.00002 0.00002 3.14157 D17 0.00011 0.00000 -0.00001 -0.00001 -0.00002 0.00008 D18 -3.14142 0.00000 -0.00001 -0.00002 -0.00002 -3.14144 D19 -3.14148 0.00000 0.00000 -0.00005 -0.00005 -3.14153 D20 0.00017 0.00000 0.00000 -0.00005 -0.00005 0.00012 D21 -0.00012 0.00000 0.00002 0.00001 0.00003 -0.00009 D22 3.14141 0.00000 0.00001 0.00002 0.00003 3.14144 D23 3.14149 0.00000 0.00000 0.00004 0.00004 3.14153 D24 -0.00016 0.00000 0.00000 0.00004 0.00004 -0.00012 Item Value Threshold Converged? Maximum Force 0.000152 0.000450 YES RMS Force 0.000043 0.000300 YES Maximum Displacement 0.000704 0.001800 YES RMS Displacement 0.000172 0.001200 YES Predicted change in Energy=-1.936132D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4203 -DE/DX = 0.0 ! ! R2 R(1,5) 1.3766 -DE/DX = 0.0 ! ! R3 R(1,6) 1.0889 -DE/DX = -0.0001 ! ! R4 R(2,3) 1.4203 -DE/DX = 0.0 ! ! R5 R(2,7) 1.0877 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3766 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0889 -DE/DX = -0.0001 ! ! R8 R(4,9) 1.0891 -DE/DX = 0.0 ! ! R9 R(4,12) 1.5498 -DE/DX = 0.0002 ! ! R10 R(5,11) 1.0891 -DE/DX = 0.0 ! ! R11 R(5,12) 1.5498 -DE/DX = 0.0001 ! ! R12 R(10,12) 1.1955 -DE/DX = -0.0001 ! ! A1 A(2,1,5) 121.1077 -DE/DX = 0.0 ! ! A2 A(2,1,6) 117.5423 -DE/DX = 0.0 ! ! A3 A(5,1,6) 121.35 -DE/DX = 0.0 ! ! A4 A(1,2,3) 123.0874 -DE/DX = 0.0001 ! ! A5 A(1,2,7) 118.4556 -DE/DX = 0.0 ! ! A6 A(3,2,7) 118.457 -DE/DX = 0.0 ! ! A7 A(2,3,4) 121.1075 -DE/DX = 0.0 ! ! A8 A(2,3,8) 117.5436 -DE/DX = 0.0 ! ! A9 A(4,3,8) 121.3489 -DE/DX = 0.0 ! ! A10 A(3,4,9) 117.6524 -DE/DX = 0.0 ! ! A11 A(3,4,12) 119.4849 -DE/DX = 0.0 ! ! A12 A(9,4,12) 122.8627 -DE/DX = 0.0 ! ! A13 A(1,5,11) 117.6536 -DE/DX = 0.0 ! ! A14 A(1,5,12) 119.4844 -DE/DX = 0.0 ! ! A15 A(11,5,12) 122.862 -DE/DX = 0.0 ! ! A16 A(4,12,5) 115.7281 -DE/DX = -0.0001 ! ! A17 A(4,12,10) 122.1366 -DE/DX = 0.0 ! ! A18 A(5,12,10) 122.1353 -DE/DX = 0.0001 ! ! D1 D(5,1,2,3) -0.0009 -DE/DX = 0.0 ! ! D2 D(5,1,2,7) 179.9999 -DE/DX = 0.0 ! ! D3 D(6,1,2,3) -179.9999 -DE/DX = 0.0 ! ! D4 D(6,1,2,7) 0.0009 -DE/DX = 0.0 ! ! D5 D(2,1,5,11) -179.9968 -DE/DX = 0.0 ! ! D6 D(2,1,5,12) 0.0043 -DE/DX = 0.0 ! ! D7 D(6,1,5,11) 0.0022 -DE/DX = 0.0 ! ! D8 D(6,1,5,12) -179.9967 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.0003 -DE/DX = 0.0 ! ! D10 D(1,2,3,8) 179.9996 -DE/DX = 0.0 ! ! D11 D(7,2,3,4) -180.0005 -DE/DX = 0.0 ! ! D12 D(7,2,3,8) -0.0012 -DE/DX = 0.0 ! ! D13 D(2,3,4,9) 179.9968 -DE/DX = 0.0 ! ! D14 D(2,3,4,12) -0.0032 -DE/DX = 0.0 ! ! D15 D(8,3,4,9) -0.0025 -DE/DX = 0.0 ! ! D16 D(8,3,4,12) 179.9975 -DE/DX = 0.0 ! ! D17 D(3,4,12,5) 0.0063 -DE/DX = 0.0 ! ! D18 D(3,4,12,10) -179.9902 -DE/DX = 0.0 ! ! D19 D(9,4,12,5) -179.9937 -DE/DX = 0.0 ! ! D20 D(9,4,12,10) 0.0098 -DE/DX = 0.0 ! ! D21 D(1,5,12,4) -0.0068 -DE/DX = 0.0 ! ! D22 D(1,5,12,10) 179.9897 -DE/DX = 0.0 ! ! D23 D(11,5,12,4) 179.9943 -DE/DX = 0.0 ! ! D24 D(11,5,12,10) -0.0092 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.330728 0.488808 0.000068 2 6 0 1.089055 0.527002 0.000488 3 6 0 1.832130 1.737385 -0.000048 4 6 0 1.199759 2.960172 -0.001014 5 6 0 -1.073391 1.647910 -0.000880 6 1 0 -0.808077 -0.489841 0.000542 7 1 0 1.632848 -0.415006 0.001241 8 1 0 2.918333 1.661375 0.000346 9 1 0 1.824461 3.852284 -0.001330 10 1 0 -0.946679 4.053369 -0.002616 11 1 0 -2.158345 1.553084 -0.001105 12 5 0 -0.348970 3.018013 -0.001603 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.420297 0.000000 3 C 2.497379 1.420278 0.000000 4 C 2.906894 2.435687 1.376626 0.000000 5 C 1.376614 2.435695 2.906899 2.624737 0.000000 6 H 1.088860 2.152459 3.454161 3.991741 2.154152 7 H 2.161600 1.087700 2.161597 3.402851 3.402846 8 H 3.454174 2.152455 1.088860 2.154152 3.991748 9 H 3.994723 3.405632 2.114913 1.089090 3.640991 10 H 3.617387 4.071791 3.617398 2.408792 2.408794 11 H 2.114915 3.405650 3.994729 3.640983 1.089089 12 B 2.529271 2.876292 2.529270 1.549809 1.549828 6 7 8 9 10 6 H 0.000000 7 H 2.442072 0.000000 8 H 4.302774 2.442096 0.000000 9 H 5.077825 4.271591 2.448804 0.000000 10 H 4.545324 5.159491 4.545323 2.778426 0.000000 11 H 2.448829 4.271595 5.077833 4.598811 2.778410 12 B 3.537770 3.963992 3.537759 2.328049 1.195499 11 12 11 H 0.000000 12 B 2.328058 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 -1.248684 -0.671295 -0.000006 2 6 0 0.000023 -1.348035 -0.000014 3 6 0 1.248695 -0.671274 -0.000001 4 6 0 1.312357 0.703880 0.000026 5 6 0 -1.312381 0.703845 0.000033 6 1 0 -2.151367 -1.280210 -0.000015 7 1 0 0.000023 -2.435734 -0.000045 8 1 0 2.151407 -1.280148 -0.000003 9 1 0 2.299392 1.164181 0.000089 10 1 0 -0.000037 2.723757 -0.000184 11 1 0 -2.299419 1.164140 0.000092 12 5 0 -0.000012 1.528257 -0.000032 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6349192 5.1180975 2.6820442 ********************************************************************** 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 -- -10.22003 -10.19741 -10.19740 -10.17894 -10.17893 Alpha occ. eigenvalues -- -6.72466 -0.83213 -0.74551 -0.69004 -0.58555 Alpha occ. eigenvalues -- -0.53945 -0.50648 -0.42598 -0.42416 -0.41475 Alpha occ. eigenvalues -- -0.38386 -0.36130 -0.31205 -0.30615 -0.26276 Alpha occ. eigenvalues -- -0.22847 Alpha virt. eigenvalues -- -0.00466 -0.00218 0.08921 0.13955 0.14119 Alpha virt. eigenvalues -- 0.15415 0.17142 0.18265 0.21271 0.25365 Alpha virt. eigenvalues -- 0.27653 0.30456 0.30588 0.41026 0.41184 Alpha virt. eigenvalues -- 0.45787 0.47789 0.53588 0.54619 0.56884 Alpha virt. eigenvalues -- 0.57849 0.58191 0.59144 0.60580 0.60917 Alpha virt. eigenvalues -- 0.63667 0.65892 0.72686 0.78717 0.81151 Alpha virt. eigenvalues -- 0.82682 0.84118 0.84449 0.84926 0.91547 Alpha virt. eigenvalues -- 0.92865 0.95358 0.98564 1.04892 1.07673 Alpha virt. eigenvalues -- 1.08034 1.15412 1.16852 1.18083 1.28941 Alpha virt. eigenvalues -- 1.33691 1.34701 1.39581 1.40298 1.41155 Alpha virt. eigenvalues -- 1.54273 1.58648 1.61487 1.79235 1.83723 Alpha virt. eigenvalues -- 1.83856 1.86170 1.89280 1.89879 1.93395 Alpha virt. eigenvalues -- 1.96689 1.98083 2.06678 2.11304 2.23051 Alpha virt. eigenvalues -- 2.25431 2.28809 2.29374 2.32867 2.33645 Alpha virt. eigenvalues -- 2.38639 2.39355 2.40341 2.44220 2.45781 Alpha virt. eigenvalues -- 2.47717 2.51693 2.54607 2.55885 2.60204 Alpha virt. eigenvalues -- 2.66966 2.70930 2.71210 2.92310 2.98874 Alpha virt. eigenvalues -- 3.02709 3.13405 3.23098 3.23385 3.29933 Alpha virt. eigenvalues -- 3.40008 3.48265 3.62575 3.84350 4.14757 Alpha virt. eigenvalues -- 4.20493 4.36345 4.45759 4.71877 Beta occ. eigenvalues -- -10.21352 -10.19928 -10.19927 -10.17526 -10.17526 Beta occ. eigenvalues -- -6.72256 -0.82433 -0.74287 -0.67419 -0.57941 Beta occ. eigenvalues -- -0.53446 -0.50243 -0.42345 -0.42114 -0.41084 Beta occ. eigenvalues -- -0.37982 -0.33725 -0.30978 -0.30117 -0.25293 Beta virt. eigenvalues -- -0.13979 0.01377 0.02611 0.09075 0.13963 Beta virt. eigenvalues -- 0.15820 0.16332 0.17384 0.18543 0.22170 Beta virt. eigenvalues -- 0.25602 0.28099 0.30622 0.31144 0.41418 Beta virt. eigenvalues -- 0.41484 0.47427 0.48119 0.54009 0.55856 Beta virt. eigenvalues -- 0.57188 0.58644 0.58996 0.59578 0.60647 Beta virt. eigenvalues -- 0.61610 0.65793 0.66808 0.73757 0.79101 Beta virt. eigenvalues -- 0.81489 0.82622 0.84431 0.84708 0.85155 Beta virt. eigenvalues -- 0.91976 0.92996 0.95636 0.98748 1.05634 Beta virt. eigenvalues -- 1.07872 1.08396 1.17191 1.18450 1.18504 Beta virt. eigenvalues -- 1.29532 1.34532 1.36063 1.39868 1.40846 Beta virt. eigenvalues -- 1.42276 1.55525 1.59067 1.62789 1.79666 Beta virt. eigenvalues -- 1.84007 1.85241 1.86823 1.90135 1.90248 Beta virt. eigenvalues -- 1.94591 1.97396 1.98629 2.06816 2.13209 Beta virt. eigenvalues -- 2.23903 2.25938 2.29437 2.29717 2.33201 Beta virt. eigenvalues -- 2.33960 2.39078 2.39260 2.40495 2.45343 Beta virt. eigenvalues -- 2.45784 2.48012 2.52553 2.54792 2.56938 Beta virt. eigenvalues -- 2.60683 2.67445 2.71230 2.71810 2.92404 Beta virt. eigenvalues -- 2.99140 3.02963 3.13503 3.23135 3.23465 Beta virt. eigenvalues -- 3.30071 3.40284 3.48343 3.63263 3.84586 Beta virt. eigenvalues -- 4.15544 4.20619 4.37203 4.46281 4.72513 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.820821 0.487867 -0.048169 -0.023653 0.577968 0.365545 2 C 0.487867 4.937142 0.487880 -0.034466 -0.034466 -0.053774 3 C -0.048169 0.487880 4.820823 0.577956 -0.023654 0.005161 4 C -0.023653 -0.034466 0.577956 4.867230 -0.022272 -0.000033 5 C 0.577968 -0.034466 -0.023654 -0.022272 4.867233 -0.041888 6 H 0.365545 -0.053774 0.005161 -0.000033 -0.041888 0.647769 7 H -0.042422 0.367122 -0.042422 0.005093 0.005093 -0.006597 8 H 0.005161 -0.053773 0.365546 -0.041888 -0.000033 -0.000146 9 H 0.000409 0.006686 -0.034573 0.356896 0.002431 0.000011 10 H 0.001237 0.001036 0.001237 -0.024638 -0.024639 -0.000127 11 H -0.034572 0.006685 0.000409 0.002431 0.356896 -0.010423 12 B -0.025903 -0.055614 -0.025904 0.472469 0.472462 0.006729 7 8 9 10 11 12 1 C -0.042422 0.005161 0.000409 0.001237 -0.034572 -0.025903 2 C 0.367122 -0.053773 0.006686 0.001036 0.006685 -0.055614 3 C -0.042422 0.365546 -0.034573 0.001237 0.000409 -0.025904 4 C 0.005093 -0.041888 0.356896 -0.024638 0.002431 0.472469 5 C 0.005093 -0.000033 0.002431 -0.024639 0.356896 0.472462 6 H -0.006597 -0.000146 0.000011 -0.000127 -0.010423 0.006729 7 H 0.622311 -0.006597 -0.000199 0.000007 -0.000199 0.000522 8 H -0.006597 0.647767 -0.010423 -0.000127 0.000011 0.006729 9 H -0.000199 -0.010423 0.642251 -0.001683 -0.000077 -0.044257 10 H 0.000007 -0.000127 -0.001683 0.753289 -0.001683 0.374382 11 H -0.000199 0.000011 -0.000077 -0.001683 0.642250 -0.044256 12 B 0.000522 0.006729 -0.044257 0.374382 -0.044256 3.722077 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C -0.157541 0.013545 0.000511 -0.000525 -0.018660 0.001389 2 C 0.013545 0.510959 0.013546 -0.014039 -0.014037 -0.000468 3 C 0.000511 0.013546 -0.157554 -0.018662 -0.000525 0.000032 4 C -0.000525 -0.014039 -0.018662 0.290067 -0.000571 -0.000047 5 C -0.018660 -0.014037 -0.000525 -0.000571 0.290025 -0.000060 6 H 0.001389 -0.000468 0.000032 -0.000047 -0.000060 0.003341 7 H 0.000448 0.002281 0.000448 -0.000090 -0.000090 0.000173 8 H 0.000032 -0.000468 0.001389 -0.000061 -0.000047 -0.000001 9 H -0.000068 -0.000023 0.000576 0.002366 0.000072 -0.000001 10 H 0.000023 -0.000037 0.000023 -0.000570 -0.000570 0.000003 11 H 0.000576 -0.000023 -0.000068 0.000072 0.002366 0.000332 12 B -0.004853 -0.010753 -0.004853 0.049635 0.049630 0.000070 7 8 9 10 11 12 1 C 0.000448 0.000032 -0.000068 0.000023 0.000576 -0.004853 2 C 0.002281 -0.000468 -0.000023 -0.000037 -0.000023 -0.010753 3 C 0.000448 0.001389 0.000576 0.000023 -0.000068 -0.004853 4 C -0.000090 -0.000061 0.002366 -0.000570 0.000072 0.049635 5 C -0.000090 -0.000047 0.000072 -0.000570 0.002366 0.049630 6 H 0.000173 -0.000001 -0.000001 0.000003 0.000332 0.000070 7 H -0.026209 0.000173 0.000006 0.000000 0.000006 -0.000011 8 H 0.000173 0.003342 0.000332 0.000003 -0.000001 0.000070 9 H 0.000006 0.000332 -0.017991 0.000060 0.000003 0.000167 10 H 0.000000 0.000003 0.000060 -0.018278 0.000060 0.005435 11 H 0.000006 -0.000001 0.000003 0.000060 -0.017989 0.000166 12 B -0.000011 0.000070 0.000167 0.005435 0.000166 0.186151 Mulliken charges and spin densities: 1 2 1 C -0.084290 -0.165122 2 C -0.062326 0.500484 3 C -0.084291 -0.165136 4 C -0.135125 0.307577 5 C -0.135132 0.307532 6 H 0.087772 0.004763 7 H 0.098289 -0.022867 8 H 0.087774 0.004764 9 H 0.082528 -0.014502 10 H -0.078292 -0.013846 11 H 0.082527 -0.014500 12 B 0.140565 0.270853 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 C 0.003483 -0.160359 2 C 0.035964 0.477617 3 C 0.003482 -0.160372 4 C -0.052598 0.293074 5 C -0.052605 0.293032 12 B 0.062274 0.257007 Electronic spatial extent (au): = 480.1130 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0001 Y= -1.7342 Z= 0.0001 Tot= 1.7342 Quadrupole moment (field-independent basis, Debye-Ang): XX= -32.4142 YY= -35.5558 ZZ= -37.5178 XY= 0.0001 XZ= 0.0000 YZ= 0.0004 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.7484 YY= -0.3933 ZZ= -2.3552 XY= 0.0001 XZ= 0.0000 YZ= 0.0004 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0004 YYY= -21.6167 ZZZ= 0.0002 XYY= 0.0000 XXY= -2.6504 XXZ= 0.0005 XZZ= 0.0000 YZZ= -1.0835 YYZ= 0.0008 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -301.3769 YYYY= -333.6278 ZZZZ= -39.3317 XXXY= 0.0000 XXXZ= 0.0001 YYYX= 0.0005 YYYZ= 0.0030 ZZZX= 0.0000 ZZZY= 0.0006 XXYY= -100.9452 XXZZ= -65.8331 YYZZ= -61.7092 XXYZ= 0.0009 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.877089610587D+02 E-N=-8.815953448304D+02 KE= 2.168021397397D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) -0.02430 -27.32183 -9.74911 -9.11358 2 C(13) 0.05177 58.19975 20.76712 19.41335 3 C(13) -0.02431 -27.32378 -9.74980 -9.11423 4 C(13) 0.02393 26.90512 9.60042 8.97458 5 C(13) 0.02393 26.90075 9.59886 8.97312 6 H(1) 0.00151 6.76391 2.41353 2.25620 7 H(1) -0.00732 -32.73159 -11.67944 -10.91808 8 H(1) 0.00151 6.76468 2.41381 2.25645 9 H(1) -0.00452 -20.19347 -7.20553 -6.73582 10 H(1) -0.00329 -14.71569 -5.25092 -4.90863 11 H(1) -0.00452 -20.19080 -7.20458 -6.73493 12 B(11) 0.00951 13.63810 4.86641 4.54918 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.055546 0.064050 -0.119596 2 Atom -0.255896 -0.238929 0.494825 3 Atom 0.055551 0.064055 -0.119606 4 Atom -0.142647 -0.155185 0.297831 5 Atom -0.142624 -0.155163 0.297788 6 Atom 0.005365 0.001108 -0.006473 7 Atom -0.034393 0.036522 -0.002129 8 Atom 0.005364 0.001110 -0.006474 9 Atom 0.020866 -0.017831 -0.003035 10 Atom -0.012536 0.016163 -0.003626 11 Atom 0.020864 -0.017829 -0.003034 12 Atom -0.057798 -0.067272 0.125070 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.005856 0.000000 0.000000 2 Atom 0.000000 -0.000002 -0.000009 3 Atom 0.005857 0.000001 -0.000001 4 Atom 0.002788 -0.000014 -0.000029 5 Atom -0.002787 0.000012 -0.000032 6 Atom -0.003986 0.000000 0.000000 7 Atom 0.000000 0.000000 0.000000 8 Atom 0.003986 0.000000 0.000000 9 Atom 0.013665 0.000003 0.000001 10 Atom -0.000001 0.000000 -0.000005 11 Atom -0.013663 -0.000003 0.000001 12 Atom -0.000001 0.000002 0.000036 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.1196 -16.049 -5.727 -5.353 0.0000 0.0000 1.0000 1 C(13) Bbb 0.0526 7.053 2.517 2.353 0.8909 0.4541 0.0000 Bcc 0.0670 8.995 3.210 3.001 -0.4541 0.8909 0.0000 Baa -0.2559 -34.339 -12.253 -11.454 1.0000 0.0000 0.0000 2 C(13) Bbb -0.2389 -32.062 -11.440 -10.695 0.0000 1.0000 0.0000 Bcc 0.4948 66.401 23.693 22.149 0.0000 0.0000 1.0000 Baa -0.1196 -16.050 -5.727 -5.354 0.0000 0.0000 1.0000 3 C(13) Bbb 0.0526 7.054 2.517 2.353 0.8909 -0.4541 0.0000 Bcc 0.0670 8.996 3.210 3.001 0.4541 0.8909 0.0000 Baa -0.1558 -20.904 -7.459 -6.973 -0.2077 0.9782 0.0001 4 C(13) Bbb -0.1421 -19.062 -6.802 -6.359 0.9782 0.2077 0.0000 Bcc 0.2978 39.966 14.261 13.331 0.0000 -0.0001 1.0000 Baa -0.1558 -20.901 -7.458 -6.972 0.2077 0.9782 0.0001 5 C(13) Bbb -0.1420 -19.059 -6.801 -6.358 0.9782 -0.2077 0.0000 Bcc 0.2978 39.960 14.259 13.329 0.0000 -0.0001 1.0000 Baa -0.0065 -3.454 -1.232 -1.152 0.0000 0.0000 1.0000 6 H(1) Bbb -0.0013 -0.684 -0.244 -0.228 0.5143 0.8576 0.0000 Bcc 0.0078 4.138 1.476 1.380 0.8576 -0.5143 0.0000 Baa -0.0344 -18.351 -6.548 -6.121 1.0000 0.0000 0.0000 7 H(1) Bbb -0.0021 -1.136 -0.405 -0.379 0.0000 0.0000 1.0000 Bcc 0.0365 19.486 6.953 6.500 0.0000 1.0000 0.0000 Baa -0.0065 -3.454 -1.232 -1.152 0.0000 0.0000 1.0000 8 H(1) Bbb -0.0013 -0.684 -0.244 -0.228 -0.5144 0.8576 0.0000 Bcc 0.0078 4.138 1.476 1.380 0.8576 0.5144 0.0000 Baa -0.0222 -11.829 -4.221 -3.946 -0.3026 0.9531 0.0000 9 H(1) Bbb -0.0030 -1.619 -0.578 -0.540 -0.0001 0.0000 1.0000 Bcc 0.0252 13.448 4.799 4.486 0.9531 0.3026 0.0001 Baa -0.0125 -6.689 -2.387 -2.231 1.0000 0.0000 0.0000 10 H(1) Bbb -0.0036 -1.935 -0.690 -0.645 0.0000 0.0003 1.0000 Bcc 0.0162 8.624 3.077 2.877 0.0000 1.0000 -0.0003 Baa -0.0222 -11.827 -4.220 -3.945 0.3026 0.9531 0.0000 11 H(1) Bbb -0.0030 -1.619 -0.578 -0.540 0.0001 0.0000 1.0000 Bcc 0.0252 13.446 4.798 4.485 0.9531 -0.3026 -0.0001 Baa -0.0673 -11.518 -4.110 -3.842 0.0001 1.0000 -0.0002 12 B(11) Bbb -0.0578 -9.896 -3.531 -3.301 1.0000 -0.0001 0.0000 Bcc 0.1251 21.414 7.641 7.143 0.0000 0.0002 1.0000 --------------------------------------------------------------------------------- 1|1| IMPERIAL COLLEGE-CHWS-278|FOpt|UB3LYP|6-31G(d,p)|C5H6B1(2)|SMC112 |15-Dec-2014|0||# opt b3lyp/6-31g(d,p) geom=connectivity integral=grid =ultrafine||Boratabenzne optimisation||0,2|C,-0.3307284718,0.488808269 ,0.0000684218|C,1.0890551291,0.5270018802,0.000487501|C,1.8321302277,1 .7373853438,-0.0000476818|C,1.1997594201,2.9601717975,-0.001013908|C,- 1.0733912314,1.647910008,-0.0008796782|H,-0.8080767082,-0.4898405954,0 .0005419194|H,1.6328484696,-0.4150059993,0.0012407682|H,2.9183334389,1 .6613754388,0.000345585|H,1.8244606736,3.8522844444,-0.0013304184|H,-0 .9466788461,4.0533685791,-0.0026158834|H,-2.158344594,1.5530837026,-0. 0011050972|B,-0.3489701474,3.0180126513,-0.0016025282||Version=EM64W-G 09RevD.01|State=2-A|HF=-218.9560886|S2=0.775688|S2-1=0.|S2A=0.750396|R MSD=3.929e-009|RMSF=8.315e-005|Dipole=0.3411216,-0.5908702,0.0005285|Q uadrupole=1.4595356,0.2914779,-1.7510135,1.0113658,0.0002168,-0.000714 6|PG=C01 [X(C5H6B1)]||@ THEORY: SUPPOSITION WHICH HAS SCIENTIFIC BASIS, BUT NOT EXPERIMENTALLY PROVEN. FACT: A THEORY WHICH HAS BEEN PROVEN BY ENOUGH MONEY TO PAY FOR THE EXPERIMENTS. -- THE WIZARD OF ID Job cpu time: 0 days 0 hours 4 minutes 5.0 seconds. File lengths (MBytes): RWF= 14 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Mon Dec 15 17:09:13 2014.