Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 1644. 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 19-Nov-2013 ****************************************** %chk=\\ic.ac.uk\homes\wj811\Desktop\WILLIAM JOYCE TRYING OUT GAUSSIAN\new folder \Aromaticity\boratabenzene pop analysis.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=tight b3lyp/6-31g(d,p) nosymm pop=nbo geom=connectivity int=ultr afine scf=conver=9 ---------------------------------------------------------------------- 1/7=10,14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,15=1,17=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=1,40=1/1,7; 7/30=1/1,2,3,16; 1/7=10,14=-1,18=20,19=15,26=4/3(2); 2/9=110,15=1/2; 99//99; 2/9=110,15=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; 4/5=5,16=3,69=1/1; 5/5=2,6=9,38=5/2; 7/30=1/1,2,3,16; 1/7=10,14=-1,18=20,19=15,26=4/3(-5); 2/9=110,15=1/2; 6/7=2,8=2,9=2,10=2,19=2,28=1,40=1/1,7; 99/9=1/99; -------------------------- optimisation Boratabenzene -------------------------- Symbolic Z-matrix: Charge = -1 Multiplicity = 1 C -0.76336 1.87779 0.00007 C 0.64179 1.88277 0.00053 C 1.34885 3.09707 -0.00004 C 0.70062 4.33663 -0.0011 C -1.51255 3.05907 -0.00097 H -1.26565 0.90264 0.00056 H 1.18747 0.93748 0.00134 H 2.44449 3.04433 0.00036 H 1.35117 5.21968 -0.00148 H -2.60259 2.93737 -0.00126 B -0.81207 4.40137 -0.00165 H -1.42123 5.45661 -0.00257 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4052 estimate D2E/DX2 ! ! R2 R(1,5) 1.3988 estimate D2E/DX2 ! ! R3 R(1,6) 1.0969 estimate D2E/DX2 ! ! R4 R(2,3) 1.4052 estimate D2E/DX2 ! ! R5 R(2,7) 1.0915 estimate D2E/DX2 ! ! R6 R(3,4) 1.3988 estimate D2E/DX2 ! ! R7 R(3,8) 1.0969 estimate D2E/DX2 ! ! R8 R(4,9) 1.0968 estimate D2E/DX2 ! ! R9 R(4,11) 1.5141 estimate D2E/DX2 ! ! R10 R(5,10) 1.0968 estimate D2E/DX2 ! ! R11 R(5,11) 1.5141 estimate D2E/DX2 ! ! R12 R(11,12) 1.2184 estimate D2E/DX2 ! ! A1 A(2,1,5) 122.1804 estimate D2E/DX2 ! ! A2 A(2,1,6) 117.4555 estimate D2E/DX2 ! ! A3 A(5,1,6) 120.3641 estimate D2E/DX2 ! ! A4 A(1,2,3) 120.4147 estimate D2E/DX2 ! ! A5 A(1,2,7) 119.7929 estimate D2E/DX2 ! ! A6 A(3,2,7) 119.7924 estimate D2E/DX2 ! ! A7 A(2,3,4) 122.181 estimate D2E/DX2 ! ! A8 A(2,3,8) 117.4556 estimate D2E/DX2 ! ! A9 A(4,3,8) 120.3634 estimate D2E/DX2 ! ! A10 A(3,4,9) 116.013 estimate D2E/DX2 ! ! A11 A(3,4,11) 120.0584 estimate D2E/DX2 ! ! A12 A(9,4,11) 123.9286 estimate D2E/DX2 ! ! A13 A(1,5,10) 116.0131 estimate D2E/DX2 ! ! A14 A(1,5,11) 120.0586 estimate D2E/DX2 ! ! A15 A(10,5,11) 123.9283 estimate D2E/DX2 ! ! A16 A(4,11,5) 115.1069 estimate D2E/DX2 ! ! A17 A(4,11,12) 122.4474 estimate D2E/DX2 ! ! A18 A(5,11,12) 122.4457 estimate D2E/DX2 ! ! D1 D(5,1,2,3) 0.0011 estimate D2E/DX2 ! ! D2 D(5,1,2,7) -179.9992 estimate D2E/DX2 ! ! D3 D(6,1,2,3) -179.9996 estimate D2E/DX2 ! ! D4 D(6,1,2,7) 0.0 estimate D2E/DX2 ! ! D5 D(2,1,5,10) 179.9994 estimate D2E/DX2 ! ! D6 D(2,1,5,11) -0.0004 estimate D2E/DX2 ! ! D7 D(6,1,5,10) 0.0001 estimate D2E/DX2 ! ! D8 D(6,1,5,11) -179.9997 estimate D2E/DX2 ! ! D9 D(1,2,3,4) -0.0012 estimate D2E/DX2 ! ! D10 D(1,2,3,8) 179.9997 estimate D2E/DX2 ! ! D11 D(7,2,3,4) 179.9991 estimate D2E/DX2 ! ! D12 D(7,2,3,8) 0.0 estimate D2E/DX2 ! ! D13 D(2,3,4,9) -179.9993 estimate D2E/DX2 ! ! D14 D(2,3,4,11) 0.0006 estimate D2E/DX2 ! ! D15 D(8,3,4,9) -0.0002 estimate D2E/DX2 ! ! D16 D(8,3,4,11) 179.9997 estimate D2E/DX2 ! ! D17 D(3,4,11,5) 0.0001 estimate D2E/DX2 ! ! D18 D(3,4,11,12) -179.9998 estimate D2E/DX2 ! ! D19 D(9,4,11,5) 179.9999 estimate D2E/DX2 ! ! D20 D(9,4,11,12) 0.0001 estimate D2E/DX2 ! ! D21 D(1,5,11,4) -0.0002 estimate D2E/DX2 ! ! D22 D(1,5,11,12) 179.9997 estimate D2E/DX2 ! ! D23 D(10,5,11,4) -180.0 estimate D2E/DX2 ! ! D24 D(10,5,11,12) -0.0001 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 -0.763363 1.877788 0.000074 2 6 0 0.641786 1.882770 0.000530 3 6 0 1.348853 3.097069 -0.000040 4 6 0 0.700621 4.336628 -0.001096 5 6 0 -1.512553 3.059072 -0.000975 6 1 0 -1.265648 0.902638 0.000560 7 1 0 1.187465 0.937475 0.001339 8 1 0 2.444493 3.044327 0.000359 9 1 0 1.351174 5.219677 -0.001477 10 1 0 -2.602590 2.937373 -0.001259 11 5 0 -0.812072 4.401374 -0.001649 12 1 0 -1.421228 5.456613 -0.002570 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.405158 0.000000 3 C 2.438872 1.405156 0.000000 4 C 2.861668 2.454563 1.398825 0.000000 5 C 1.398827 2.454560 2.861658 2.555443 0.000000 6 H 1.096909 2.144520 3.413377 3.957083 2.170523 7 H 2.165622 1.091489 2.165616 3.433840 3.433843 8 H 3.413378 2.144520 1.096909 2.170514 3.957073 9 H 3.954679 3.411477 2.122609 1.096811 3.587359 10 H 2.122612 3.411476 3.954669 3.587356 1.096810 11 B 2.524057 2.908105 2.524046 1.514078 1.514084 12 H 3.638788 4.126547 3.638791 2.399295 2.399280 6 7 8 9 10 6 H 0.000000 7 H 2.453361 0.000000 8 H 4.283921 2.453354 0.000000 9 H 5.048226 4.285330 2.434645 0.000000 10 H 2.434659 4.285338 5.048216 4.565212 0.000000 11 B 3.528016 3.999594 3.528001 2.312844 2.312846 12 H 4.556633 5.218036 4.556636 2.782508 2.782479 11 12 11 B 0.000000 12 H 1.218442 0.000000 Symmetry turned off by external request. Stoichiometry C5H6B(1-) Framework group C1[X(C5H6B)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 5.5097017 5.3411299 2.7120532 Standard basis: 6-31G(d,p) (6D, 7F) 120 basis functions, 210 primitive gaussians, 120 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 188.3720361711 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 off. One-electron integrals computed using PRISM. NBasis= 120 RedAO= T EigKep= 1.04D-03 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 ExpMin= 1.27D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=27367010. 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) = -219.020522932 A.U. after 15 cycles NFock= 15 Conv=0.24D-09 -V/T= 2.0096 ********************************************************************** Population analysis using the SCF density. ********************************************************************** 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 -- -0.32169 -0.28949 -0.20936 -0.20372 -0.18995 Alpha occ. eigenvalues -- -0.16885 -0.13209 -0.09169 -0.08375 -0.03493 Alpha occ. eigenvalues -- 0.01095 Alpha virt. eigenvalues -- 0.21472 0.23249 0.26833 0.31518 0.33510 Alpha virt. eigenvalues -- 0.35289 0.35785 0.37025 0.41019 0.45221 Alpha virt. eigenvalues -- 0.48963 0.50922 0.51675 0.61209 0.61784 Alpha virt. eigenvalues -- 0.67923 0.69085 0.73806 0.76096 0.78831 Alpha virt. eigenvalues -- 0.80227 0.80420 0.81754 0.82592 0.83738 Alpha virt. eigenvalues -- 0.85613 0.86863 0.93700 0.98932 1.00623 Alpha virt. eigenvalues -- 1.01166 1.03237 1.03480 1.05600 1.11352 Alpha virt. eigenvalues -- 1.13413 1.16335 1.18821 1.26627 1.28280 Alpha virt. eigenvalues -- 1.30647 1.39441 1.39747 1.40914 1.48829 Alpha virt. eigenvalues -- 1.55974 1.58320 1.61783 1.62227 1.63727 Alpha virt. eigenvalues -- 1.75573 1.84652 1.86832 2.00413 2.06991 Alpha virt. eigenvalues -- 2.07254 2.08976 2.11660 2.11760 2.15268 Alpha virt. eigenvalues -- 2.18611 2.20394 2.28186 2.36343 2.45629 Alpha virt. eigenvalues -- 2.48178 2.50354 2.52050 2.53013 2.53655 Alpha virt. eigenvalues -- 2.58796 2.59189 2.60334 2.66648 2.66849 Alpha virt. eigenvalues -- 2.67681 2.73908 2.74838 2.77917 2.81020 Alpha virt. eigenvalues -- 2.88085 2.91980 2.93108 3.13327 3.19472 Alpha virt. eigenvalues -- 3.24201 3.31690 3.41496 3.42256 3.50885 Alpha virt. eigenvalues -- 3.62023 3.66281 3.86816 4.07554 4.38386 Alpha virt. eigenvalues -- 4.41709 4.61102 4.68164 4.95135 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.860421 0.528388 -0.039742 -0.031097 0.574412 0.322490 2 C 0.528388 4.990318 0.528392 -0.037409 -0.037409 -0.070278 3 C -0.039742 0.528392 4.860415 0.574412 -0.031097 0.007307 4 C -0.031097 -0.037409 0.574412 4.812619 -0.011775 0.000212 5 C 0.574412 -0.037409 -0.031097 -0.011775 4.812621 -0.052680 6 H 0.322490 -0.070278 0.007307 0.000212 -0.052680 0.836437 7 H -0.054930 0.340042 -0.054929 0.006201 0.006201 -0.009969 8 H 0.007307 -0.070277 0.322491 -0.052681 0.000212 -0.000271 9 H 0.000827 0.008780 -0.043544 0.310668 0.003114 0.000018 10 H -0.043545 0.008780 0.000827 0.003114 0.310668 -0.016106 11 B -0.017381 -0.078130 -0.017382 0.559745 0.559744 0.009123 12 H 0.001129 0.001589 0.001128 -0.026251 -0.026252 -0.000189 7 8 9 10 11 12 1 C -0.054930 0.007307 0.000827 -0.043545 -0.017381 0.001129 2 C 0.340042 -0.070277 0.008780 0.008780 -0.078130 0.001589 3 C -0.054929 0.322491 -0.043544 0.000827 -0.017382 0.001128 4 C 0.006201 -0.052681 0.310668 0.003114 0.559745 -0.026251 5 C 0.006201 0.000212 0.003114 0.310668 0.559744 -0.026252 6 H -0.009969 -0.000271 0.000018 -0.016106 0.009123 -0.000189 7 H 0.803714 -0.009969 -0.000283 -0.000283 0.000675 0.000012 8 H -0.009969 0.836438 -0.016107 0.000018 0.009124 -0.000189 9 H -0.000283 -0.016107 0.840713 -0.000154 -0.060624 -0.002386 10 H -0.000283 0.000018 -0.000154 0.840712 -0.060623 -0.002386 11 B 0.000675 0.009124 -0.060624 -0.060623 3.844641 0.320822 12 H 0.000012 -0.000189 -0.002386 -0.002386 0.320822 0.957652 Mulliken charges: 1 1 C -0.108281 2 C -0.112788 3 C -0.108280 4 C -0.107758 5 C -0.107759 6 H -0.026096 7 H -0.026483 8 H -0.026096 9 H -0.041023 10 H -0.041023 11 B -0.069734 12 H -0.224679 Sum of Mulliken charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.134377 2 C -0.139271 3 C -0.134376 4 C -0.148781 5 C -0.148782 11 B -0.294413 Electronic spatial extent (au): = 1927.6372 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.6421 Y= -17.2283 Z= 0.0045 Tot= 17.3064 Quadrupole moment (field-independent basis, Debye-Ang): XX= -45.5207 YY= -108.9642 ZZ= -41.9730 XY= 7.8033 XZ= -0.0038 YZ= 0.0204 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 19.9652 YY= -43.4782 ZZ= 23.5130 XY= 7.8033 XZ= -0.0038 YZ= 0.0204 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 14.9994 YYY= -677.4144 ZZZ= 0.0684 XYY= 42.4152 XXY= -147.3168 XXZ= 0.0297 XZZ= 3.2291 YZZ= -131.2852 YYZ= 0.1205 XYZ= -0.0194 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -374.7589 YYYY= -4130.2057 ZZZZ= -47.1657 XXXY= 56.4277 XXXZ= -0.0675 YYYX= 238.0337 YYYZ= 0.8090 ZZZX= -0.0630 ZZZY= 0.3296 XXYY= -609.9739 XXZZ= -71.7230 YYZZ= -483.1875 XXYZ= 0.1399 YYXZ= -0.1208 ZZXY= 11.0290 N-N= 1.883720361711D+02 E-N=-8.921758354425D+02 KE= 2.169336593212D+02 ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set Analyzing the SCF density Job title: optimisation Boratabenzene Storage needed: 43764 in NPA, 58119 in NBO ( 268434640 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99910 -9.83434 2 C 1 S Val( 2S) 0.94977 0.04281 3 C 1 S Ryd( 3S) 0.00058 1.38074 4 C 1 S Ryd( 4S) 0.00004 4.23445 5 C 1 px Val( 2p) 1.09328 0.16738 6 C 1 px Ryd( 3p) 0.00501 0.95099 7 C 1 py Val( 2p) 1.15260 0.15799 8 C 1 py Ryd( 3p) 0.00477 1.21300 9 C 1 pz Val( 2p) 1.04145 0.10337 10 C 1 pz Ryd( 3p) 0.00090 0.81632 11 C 1 dxy Ryd( 3d) 0.00070 2.73747 12 C 1 dxz Ryd( 3d) 0.00061 2.14338 13 C 1 dyz Ryd( 3d) 0.00034 2.11929 14 C 1 dx2y2 Ryd( 3d) 0.00081 2.69707 15 C 1 dz2 Ryd( 3d) 0.00036 2.54247 16 C 2 S Cor( 1S) 1.99907 -9.82776 17 C 2 S Val( 2S) 0.94718 0.04236 18 C 2 S Ryd( 3S) 0.00059 1.30886 19 C 2 S Ryd( 4S) 0.00004 4.34111 20 C 2 px Val( 2p) 1.09406 0.16584 21 C 2 px Ryd( 3p) 0.00438 0.99307 22 C 2 py Val( 2p) 1.13984 0.15937 23 C 2 py Ryd( 3p) 0.00433 1.20452 24 C 2 pz Val( 2p) 1.14604 0.09998 25 C 2 pz Ryd( 3p) 0.00209 0.81846 26 C 2 dxy Ryd( 3d) 0.00072 2.74894 27 C 2 dxz Ryd( 3d) 0.00043 2.14514 28 C 2 dyz Ryd( 3d) 0.00025 2.12286 29 C 2 dx2y2 Ryd( 3d) 0.00062 2.68254 30 C 2 dz2 Ryd( 3d) 0.00037 2.53569 31 C 3 S Cor( 1S) 1.99910 -9.83434 32 C 3 S Val( 2S) 0.94977 0.04281 33 C 3 S Ryd( 3S) 0.00058 1.38074 34 C 3 S Ryd( 4S) 0.00004 4.23444 35 C 3 px Val( 2p) 1.15924 0.15584 36 C 3 px Ryd( 3p) 0.00513 1.27954 37 C 3 py Val( 2p) 1.08664 0.16954 38 C 3 py Ryd( 3p) 0.00466 0.88446 39 C 3 pz Val( 2p) 1.04145 0.10337 40 C 3 pz Ryd( 3p) 0.00090 0.81632 41 C 3 dxy Ryd( 3d) 0.00060 2.64451 42 C 3 dxz Ryd( 3d) 0.00016 2.10312 43 C 3 dyz Ryd( 3d) 0.00079 2.15955 44 C 3 dx2y2 Ryd( 3d) 0.00091 2.79003 45 C 3 dz2 Ryd( 3d) 0.00036 2.54247 46 C 4 S Cor( 1S) 1.99901 -9.79381 47 C 4 S Val( 2S) 1.04969 0.00472 48 C 4 S Ryd( 3S) 0.00099 1.34719 49 C 4 S Ryd( 4S) 0.00002 4.55836 50 C 4 px Val( 2p) 1.31337 0.12474 51 C 4 px Ryd( 3p) 0.00491 1.18823 52 C 4 py Val( 2p) 1.12003 0.17869 53 C 4 py Ryd( 3p) 0.00320 1.15778 54 C 4 pz Val( 2p) 1.09417 0.11695 55 C 4 pz Ryd( 3p) 0.00078 0.85681 56 C 4 dxy Ryd( 3d) 0.00081 2.80313 57 C 4 dxz Ryd( 3d) 0.00016 2.15266 58 C 4 dyz Ryd( 3d) 0.00029 2.14760 59 C 4 dx2y2 Ryd( 3d) 0.00028 2.63885 60 C 4 dz2 Ryd( 3d) 0.00035 2.53019 61 C 5 S Cor( 1S) 1.99901 -9.79381 62 C 5 S Val( 2S) 1.04969 0.00471 63 C 5 S Ryd( 3S) 0.00099 1.34718 64 C 5 S Ryd( 4S) 0.00002 4.55835 65 C 5 px Val( 2p) 1.19164 0.16538 66 C 5 px Ryd( 3p) 0.00390 1.32322 67 C 5 py Val( 2p) 1.24176 0.13805 68 C 5 py Ryd( 3p) 0.00421 1.02279 69 C 5 pz Val( 2p) 1.09417 0.11695 70 C 5 pz Ryd( 3p) 0.00078 0.85681 71 C 5 dxy Ryd( 3d) 0.00044 2.66986 72 C 5 dxz Ryd( 3d) 0.00012 2.13132 73 C 5 dyz Ryd( 3d) 0.00033 2.16894 74 C 5 dx2y2 Ryd( 3d) 0.00064 2.77211 75 C 5 dz2 Ryd( 3d) 0.00035 2.53018 76 H 6 S Val( 1S) 0.81839 0.24456 77 H 6 S Ryd( 2S) 0.00197 0.76095 78 H 6 px Ryd( 2p) 0.00015 2.81063 79 H 6 py Ryd( 2p) 0.00034 3.09075 80 H 6 pz Ryd( 2p) 0.00017 2.41158 81 H 7 S Val( 1S) 0.81227 0.24701 82 H 7 S Ryd( 2S) 0.00130 0.75043 83 H 7 px Ryd( 2p) 0.00016 2.83477 84 H 7 py Ryd( 2p) 0.00032 3.07730 85 H 7 pz Ryd( 2p) 0.00021 2.41611 86 H 8 S Val( 1S) 0.81839 0.24456 87 H 8 S Ryd( 2S) 0.00197 0.76095 88 H 8 px Ryd( 2p) 0.00042 3.18820 89 H 8 py Ryd( 2p) 0.00007 2.71319 90 H 8 pz Ryd( 2p) 0.00017 2.41158 91 H 9 S Val( 1S) 0.81397 0.26586 92 H 9 S Ryd( 2S) 0.00143 0.79839 93 H 9 px Ryd( 2p) 0.00025 2.84384 94 H 9 py Ryd( 2p) 0.00032 3.02562 95 H 9 pz Ryd( 2p) 0.00019 2.42944 96 H 10 S Val( 1S) 0.81397 0.26586 97 H 10 S Ryd( 2S) 0.00143 0.79839 98 H 10 px Ryd( 2p) 0.00040 3.20620 99 H 10 py Ryd( 2p) 0.00017 2.66326 100 H 10 pz Ryd( 2p) 0.00019 2.42945 101 B 11 S Cor( 1S) 1.99906 -6.36926 102 B 11 S Val( 2S) 0.67848 0.28699 103 B 11 S Ryd( 3S) 0.00039 1.20941 104 B 11 S Ryd( 4S) 0.00020 3.14333 105 B 11 px Val( 2p) 0.73413 0.37371 106 B 11 px Ryd( 3p) 0.00359 0.70398 107 B 11 py Val( 2p) 0.80433 0.38910 108 B 11 py Ryd( 3p) 0.00325 0.77850 109 B 11 pz Val( 2p) 0.57054 0.23026 110 B 11 pz Ryd( 3p) 0.00183 0.68200 111 B 11 dxy Ryd( 3d) 0.00073 2.30320 112 B 11 dxz Ryd( 3d) 0.00023 1.74860 113 B 11 dyz Ryd( 3d) 0.00025 1.72964 114 B 11 dx2y2 Ryd( 3d) 0.00079 2.25382 115 B 11 dz2 Ryd( 3d) 0.00033 2.07452 116 H 12 S Val( 1S) 1.09596 0.20760 117 H 12 S Ryd( 2S) 0.00012 0.93803 118 H 12 px Ryd( 2p) 0.00010 2.73742 119 H 12 py Ryd( 2p) 0.00028 2.99659 120 H 12 pz Ryd( 2p) 0.00004 2.43480 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.25033 1.99910 4.23710 0.01413 6.25033 C 2 -0.34003 1.99907 4.32712 0.01384 6.34003 C 3 -0.25033 1.99910 4.23710 0.01413 6.25033 C 4 -0.58806 1.99901 4.57726 0.01178 6.58806 C 5 -0.58806 1.99901 4.57726 0.01178 6.58806 H 6 0.17899 0.00000 0.81839 0.00263 0.82101 H 7 0.18574 0.00000 0.81227 0.00199 0.81426 H 8 0.17899 0.00000 0.81839 0.00263 0.82101 H 9 0.18385 0.00000 0.81397 0.00218 0.81615 H 10 0.18385 0.00000 0.81397 0.00218 0.81615 B 11 0.20187 1.99906 2.78747 0.01160 4.79813 H 12 -0.09650 0.00000 1.09596 0.00054 1.09650 ======================================================================= * Total * -1.00000 11.99436 29.91623 0.08941 42.00000 Natural Population -------------------------------------------------------- Core 11.99436 ( 99.9530% of 12) Valence 29.91623 ( 99.7208% of 30) Natural Minimal Basis 41.91059 ( 99.7871% of 42) Natural Rydberg Basis 0.08941 ( 0.2129% of 42) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 0.95)2p( 3.29)3p( 0.01) C 2 [core]2S( 0.95)2p( 3.38)3p( 0.01) C 3 [core]2S( 0.95)2p( 3.29)3p( 0.01) C 4 [core]2S( 1.05)2p( 3.53)3p( 0.01) C 5 [core]2S( 1.05)2p( 3.53)3p( 0.01) H 6 1S( 0.82) H 7 1S( 0.81) H 8 1S( 0.82) H 9 1S( 0.81) H 10 1S( 0.81) B 11 [core]2S( 0.68)2p( 2.11)3p( 0.01) H 12 1S( 1.10) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 39.10627 2.89373 6 12 0 3 3 3 0.49 2(2) 1.90 39.10627 2.89373 6 12 0 3 3 3 0.49 3(1) 1.80 39.10627 2.89373 6 12 0 3 3 3 0.49 4(2) 1.80 39.10627 2.89373 6 12 0 3 3 3 0.49 5(1) 1.70 40.45459 1.54541 6 14 0 1 1 3 0.40 6(2) 1.70 40.37209 1.62791 6 14 0 1 1 3 0.49 7(3) 1.70 40.37209 1.62791 6 14 0 1 1 3 0.49 8(4) 1.70 40.45459 1.54541 6 14 0 1 1 3 0.40 9(1) 1.60 40.45459 1.54541 6 14 0 1 1 3 0.40 10(2) 1.60 40.37209 1.62791 6 14 0 1 1 3 0.49 11(3) 1.60 40.37209 1.62791 6 14 0 1 1 3 0.49 12(4) 1.60 40.45459 1.54541 6 14 0 1 1 3 0.40 13(1) 1.50 40.45459 1.54541 6 14 0 1 1 3 0.40 14(2) 1.50 40.37209 1.62791 6 14 0 1 1 3 0.49 15(3) 1.50 40.37209 1.62791 6 14 0 1 1 3 0.49 16(4) 1.50 40.45459 1.54541 6 14 0 1 1 3 0.40 17(1) 1.70 40.45459 1.54541 6 14 0 1 1 3 0.40 ----------------------------------------------------------------------------- Structure accepted: RESONANCE keyword permits strongly delocalized structure -------------------------------------------------------- Core 11.99438 ( 99.953% of 12) Valence Lewis 28.46020 ( 94.867% of 30) ================== ============================ Total Lewis 40.45459 ( 96.320% of 42) ----------------------------------------------------- Valence non-Lewis 1.48619 ( 3.539% of 42) Rydberg non-Lewis 0.05922 ( 0.141% of 42) ================== ============================ Total non-Lewis 1.54541 ( 3.680% of 42) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.97969) BD ( 1) C 1 - C 2 ( 49.96%) 0.7068* C 1 s( 35.53%)p 1.81( 64.43%)d 0.00( 0.04%) -0.0001 0.5960 -0.0075 0.0006 0.8019 0.0192 -0.0145 -0.0264 0.0003 0.0000 -0.0003 0.0000 0.0000 0.0167 -0.0107 ( 50.04%) 0.7074* C 2 s( 35.87%)p 1.79( 64.10%)d 0.00( 0.04%) -0.0001 0.5989 -0.0072 0.0010 -0.7993 -0.0213 -0.0279 -0.0286 -0.0002 0.0000 -0.0001 0.0000 0.0000 0.0158 -0.0107 2. (1.98271) BD ( 1) C 1 - C 5 ( 50.77%) 0.7125* C 1 s( 37.60%)p 1.66( 62.37%)d 0.00( 0.03%) -0.0001 0.6131 -0.0079 0.0007 -0.4432 -0.0351 0.6527 -0.0013 -0.0006 0.0000 -0.0140 0.0000 0.0000 -0.0058 -0.0098 ( 49.23%) 0.7017* C 5 s( 32.50%)p 2.08( 67.45%)d 0.00( 0.05%) 0.0000 0.5698 -0.0200 0.0010 0.4124 -0.0057 -0.7088 -0.0440 0.0006 0.0000 -0.0147 0.0000 0.0000 -0.0092 -0.0123 3. (1.76875) BD ( 2) C 1 - C 5 ( 48.12%) 0.6937* C 1 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 0.0000 0.0000 0.0000 -0.0003 0.0000 0.0007 0.0000 0.9996 -0.0213 0.0000 -0.0059 0.0163 0.0000 0.0000 ( 51.88%) 0.7202* C 5 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 0.0000 0.0000 0.0000 -0.0003 0.0000 0.0007 0.0000 0.9998 -0.0054 0.0000 0.0106 -0.0152 0.0000 0.0000 4. (1.98568) BD ( 1) C 1 - H 6 ( 59.32%) 0.7702* C 1 s( 26.85%)p 2.72( 73.10%)d 0.00( 0.05%) 0.0003 -0.5180 -0.0134 0.0012 0.3981 -0.0027 0.7565 -0.0131 -0.0004 0.0000 -0.0149 0.0000 0.0000 0.0118 0.0111 ( 40.68%) 0.6378* H 6 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0026 -0.0104 -0.0194 0.0000 5. (1.97969) BD ( 1) C 2 - C 3 ( 50.04%) 0.7074* C 2 s( 35.87%)p 1.79( 64.10%)d 0.00( 0.04%) -0.0001 0.5989 -0.0072 0.0010 0.4239 0.0354 0.6782 0.0041 -0.0003 0.0000 0.0136 0.0000 0.0000 -0.0080 -0.0107 ( 49.96%) 0.7068* C 3 s( 35.53%)p 1.81( 64.43%)d 0.00( 0.04%) -0.0001 0.5960 -0.0075 0.0006 -0.3885 0.0133 -0.7017 -0.0298 0.0003 0.0000 0.0143 0.0000 0.0000 -0.0086 -0.0107 6. (1.98505) BD ( 1) C 2 - H 7 ( 59.44%) 0.7710* C 2 s( 28.24%)p 2.54( 71.72%)d 0.00( 0.04%) 0.0004 -0.5312 -0.0116 0.0020 -0.4234 0.0038 0.7334 -0.0066 -0.0006 0.0000 0.0154 0.0000 0.0000 0.0089 0.0110 ( 40.56%) 0.6368* H 7 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0011 0.0108 -0.0188 0.0000 7. (1.98271) BD ( 1) C 3 - C 4 ( 50.77%) 0.7125* C 3 s( 37.60%)p 1.66( 62.37%)d 0.00( 0.03%) -0.0001 0.6131 -0.0079 0.0007 -0.3436 0.0187 0.7102 0.0298 -0.0006 0.0000 -0.0120 0.0000 0.0000 -0.0092 -0.0098 ( 49.23%) 0.7017* C 4 s( 32.51%)p 2.08( 67.45%)d 0.00( 0.05%) 0.0000 0.5698 -0.0200 0.0010 0.4075 0.0410 -0.7116 -0.0171 0.0006 0.0000 -0.0153 0.0000 0.0000 -0.0082 -0.0123 8. (1.76875) BD ( 2) C 3 - C 4 ( 48.12%) 0.6937* C 3 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 0.0000 0.0000 0.0000 -0.0003 0.0000 0.0007 0.0000 0.9996 -0.0213 0.0000 -0.0112 0.0133 0.0000 0.0000 ( 51.88%) 0.7203* C 4 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 0.0000 0.0000 0.0000 -0.0003 0.0000 0.0007 0.0000 0.9998 -0.0054 0.0000 0.0079 -0.0168 0.0000 0.0000 9. (1.98568) BD ( 1) C 3 - H 8 ( 59.32%) 0.7702* C 3 s( 26.85%)p 2.72( 73.10%)d 0.00( 0.05%) -0.0003 0.5180 0.0134 -0.0012 0.8542 -0.0127 -0.0336 0.0042 0.0003 0.0000 -0.0028 0.0000 0.0000 0.0188 -0.0111 ( 40.68%) 0.6378* H 8 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0026 -0.0220 0.0007 0.0000 10. (1.98422) BD ( 1) C 4 - H 9 ( 59.41%) 0.7708* C 4 s( 25.40%)p 2.93( 74.55%)d 0.00( 0.05%) -0.0003 0.5040 -0.0051 -0.0025 0.5112 -0.0046 0.6958 0.0075 -0.0003 0.0000 0.0185 0.0000 0.0000 -0.0021 -0.0119 ( 40.59%) 0.6371* H 9 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0005 -0.0116 -0.0182 0.0000 11. (1.96998) BD ( 1) C 4 - B 11 ( 66.70%) 0.8167* C 4 s( 42.00%)p 1.38( 57.99%)d 0.00( 0.01%) 0.0000 -0.6479 -0.0159 -0.0012 0.7560 -0.0209 -0.0860 -0.0224 0.0003 0.0000 -0.0006 0.0000 0.0000 -0.0071 0.0057 ( 33.30%) 0.5771* B 11 s( 33.40%)p 1.99( 66.52%)d 0.00( 0.08%) 0.0000 -0.5779 0.0059 -0.0049 -0.8146 -0.0293 -0.0002 -0.0280 -0.0003 0.0000 0.0044 0.0000 0.0000 -0.0240 0.0133 12. (1.98422) BD ( 1) C 5 - H 10 ( 59.41%) 0.7708* C 5 s( 25.40%)p 2.93( 74.55%)d 0.00( 0.05%) 0.0003 -0.5040 0.0051 0.0025 0.8582 0.0042 0.0947 -0.0077 0.0002 0.0000 -0.0074 0.0000 0.0000 -0.0171 0.0119 ( 40.59%) 0.6371* H 10 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0005 -0.0216 -0.0009 0.0000 13. (1.96998) BD ( 1) C 5 - B 11 ( 66.70%) 0.8167* C 5 s( 42.00%)p 1.38( 57.99%)d 0.00( 0.01%) 0.0000 0.6479 0.0159 0.0012 0.3036 -0.0299 0.6977 -0.0069 -0.0004 0.0000 0.0065 0.0000 0.0000 -0.0030 -0.0057 ( 33.30%) 0.5771* B 11 s( 33.40%)p 1.99( 66.52%)d 0.00( 0.08%) 0.0000 0.5779 -0.0059 0.0049 -0.4076 -0.0389 -0.7053 -0.0113 0.0003 0.0000 0.0186 0.0000 0.0000 -0.0159 -0.0133 14. (1.98608) BD ( 1) B 11 - H 12 ( 44.91%) 0.6702* B 11 s( 33.17%)p 2.01( 66.78%)d 0.00( 0.06%) -0.0005 0.5758 0.0069 -0.0060 -0.4085 0.0008 0.7077 -0.0014 -0.0006 0.0000 -0.0185 0.0000 0.0000 -0.0107 -0.0105 ( 55.09%) 0.7422* H 12 s( 99.97%)p 0.00( 0.03%) 0.9998 0.0001 0.0090 -0.0156 0.0000 15. (1.99910) CR ( 1) C 1 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 0.0000 0.0000 -0.0001 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 16. (1.99907) CR ( 1) C 2 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 0.0000 0.0000 0.0001 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 17. (1.99910) CR ( 1) C 3 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 18. (1.99902) CR ( 1) C 4 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0000 0.0001 0.0000 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 19. (1.99902) CR ( 1) C 5 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0000 -0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 20. (1.99907) CR ( 1) B 11 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 0.0000 0.0000 -0.0002 0.0000 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 21. (1.14704) LP ( 1) C 2 s( 0.00%)p 1.00( 99.99%)d 0.00( 0.01%) 0.0000 0.0000 0.0000 0.0000 -0.0003 0.0000 0.0007 0.0000 0.9996 -0.0282 0.0000 -0.0044 0.0076 0.0000 0.0000 22. (0.57240) LP*( 1) B 11 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 -0.0003 0.0000 0.0007 0.0000 0.9984 -0.0535 0.0000 0.0100 -0.0173 0.0000 0.0000 23. (0.00520) RY*( 1) C 1 s( 0.03%)p99.99( 91.92%)d99.99( 8.05%) 0.0000 0.0120 -0.0070 -0.0079 0.0059 0.5887 0.0279 0.7562 0.0000 -0.0003 0.2046 -0.0002 -0.0001 -0.1925 -0.0401 24. (0.00313) RY*( 2) C 1 s( 0.18%)p99.99( 97.82%)d11.39( 2.01%) 0.0000 0.0009 0.0408 -0.0098 -0.0365 0.7779 0.0127 -0.6095 0.0000 0.0007 -0.0888 0.0000 -0.0001 -0.1104 0.0024 25. (0.00098) RY*( 3) C 1 s( 0.00%)p 1.00( 2.51%)d38.85( 97.49%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0166 0.1575 0.0007 0.8486 -0.5048 0.0001 0.0011 26. (0.00045) RY*( 4) C 1 s( 0.00%)p 1.00( 87.11%)d 0.15( 12.89%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0003 0.0000 0.0006 0.0143 0.9332 -0.0001 0.0388 0.3570 -0.0003 -0.0004 27. (0.00030) RY*( 5) C 1 s( 86.27%)p 0.01( 1.01%)d 0.15( 12.72%) 0.0000 0.0021 0.9226 0.1071 0.0174 -0.0983 0.0129 -0.0008 0.0000 0.0000 -0.0074 -0.0001 -0.0002 -0.3547 0.0361 28. (0.00013) RY*( 6) C 1 s( 11.09%)p 0.19( 2.09%)d 7.83( 86.83%) 0.0000 0.0034 0.3302 0.0427 -0.0191 0.1425 0.0128 -0.0062 0.0000 0.0000 0.4184 0.0000 0.0008 0.8299 0.0668 29. (0.00005) RY*( 7) C 1 s( 64.79%)p 0.00( 0.02%)d 0.54( 35.19%) 30. (0.00001) RY*( 8) C 1 s( 2.29%)p 3.13( 7.17%)d39.55( 90.54%) 31. (0.00000) RY*( 9) C 1 s( 0.00%)p 1.00( 10.41%)d 8.60( 89.59%) 32. (0.00001) RY*(10) C 1 s( 35.38%)p 0.00( 0.07%)d 1.82( 64.55%) 33. (0.00435) RY*( 1) C 2 s( 0.02%)p99.99( 93.02%)d99.99( 6.97%) 0.0000 0.0118 -0.0027 0.0033 -0.0109 -0.4820 0.0190 0.8351 0.0000 -0.0007 -0.2267 0.0001 -0.0002 -0.1309 -0.0336 34. (0.00250) RY*( 2) C 2 s( 0.00%)p 1.00( 97.79%)d 0.02( 2.21%) 0.0000 0.0000 0.0000 0.0000 -0.0372 0.8556 -0.0214 0.4939 0.0000 0.0000 -0.0744 0.0001 0.0001 0.1288 0.0000 35. (0.00126) RY*( 3) C 2 s( 0.00%)p 1.00( 93.96%)d 0.06( 6.04%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0003 0.0000 0.0007 0.0252 0.9690 -0.0002 -0.1229 0.2128 -0.0001 -0.0003 36. (0.00052) RY*( 4) C 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0004 0.8661 0.4999 -0.0006 -0.0001 37. (0.00036) RY*( 5) C 2 s( 98.75%)p 0.00( 0.10%)d 0.01( 1.15%) 0.0000 0.0014 0.9864 0.1203 -0.0082 0.0134 0.0143 -0.0232 0.0000 0.0000 -0.0879 0.0001 -0.0001 -0.0508 -0.0344 38. (0.00012) RY*( 6) C 2 s( 0.00%)p 1.00( 2.25%)d43.47( 97.75%) 0.0000 0.0000 0.0000 0.0000 0.0226 -0.1279 0.0130 -0.0738 0.0000 0.0000 -0.4945 0.0006 0.0004 0.8562 0.0000 39. (0.00005) RY*( 7) C 2 s( 58.53%)p 0.00( 0.07%)d 0.71( 41.39%) 40. (0.00001) RY*( 8) C 2 s( 2.91%)p 2.33( 6.79%)d31.07( 90.31%) 41. (0.00000) RY*( 9) C 2 s( 0.00%)p 1.00( 6.05%)d15.54( 93.95%) 42. (0.00001) RY*(10) C 2 s( 39.82%)p 0.00( 0.08%)d 1.51( 60.10%) 43. (0.00520) RY*( 1) C 3 s( 0.03%)p99.99( 91.92%)d99.99( 8.05%) 0.0000 0.0120 -0.0070 -0.0079 -0.0271 -0.9493 0.0088 -0.1316 0.0000 -0.0002 -0.0645 0.0002 0.0001 0.2734 -0.0401 44. (0.00313) RY*( 2) C 3 s( 0.18%)p99.99( 97.82%)d11.39( 2.01%) 0.0000 0.0009 0.0408 -0.0098 0.0072 0.1388 0.0379 -0.9785 0.0000 0.0007 -0.1399 0.0001 -0.0001 -0.0218 0.0024 45. (0.00098) RY*( 3) C 3 s( 0.00%)p 1.00( 2.51%)d38.87( 97.49%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 -0.0001 -0.0166 -0.1575 -0.0003 -0.0128 0.9873 -0.0007 -0.0012 46. (0.00045) RY*( 4) C 3 s( 0.00%)p 1.00( 87.11%)d 0.15( 12.89%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0003 0.0000 0.0006 0.0143 0.9332 -0.0003 -0.3285 0.1449 0.0000 -0.0004 47. (0.00030) RY*( 5) C 3 s( 86.27%)p 0.01( 1.01%)d 0.15( 12.72%) 0.0000 0.0021 0.9226 0.1071 -0.0199 0.0499 -0.0086 0.0847 0.0000 -0.0001 -0.3109 0.0003 0.0000 0.1708 0.0361 48. (0.00013) RY*( 6) C 3 s( 11.09%)p 0.19( 2.09%)d 7.83( 86.83%) 0.0000 0.0034 0.3302 0.0427 -0.0016 -0.0658 0.0229 -0.1265 0.0000 0.0001 0.9279 -0.0007 0.0003 -0.0524 0.0668 49. (0.00005) RY*( 7) C 3 s( 64.79%)p 0.00( 0.02%)d 0.54( 35.19%) 50. (0.00001) RY*( 8) C 3 s( 2.31%)p 3.11( 7.17%)d39.26( 90.52%) 51. (0.00000) RY*( 9) C 3 s( 0.00%)p 1.00( 10.41%)d 8.60( 89.59%) 52. (0.00001) RY*(10) C 3 s( 35.36%)p 0.00( 0.07%)d 1.83( 64.57%) 53. (0.00345) RY*( 1) C 4 s( 0.47%)p99.99( 94.05%)d11.56( 5.48%) 0.0000 -0.0331 0.0603 0.0029 0.0130 0.8783 0.0217 0.4105 0.0000 0.0000 -0.1768 0.0002 0.0001 0.1524 0.0159 54. (0.00206) RY*( 2) C 4 s( 1.84%)p51.85( 95.26%)d 1.58( 2.90%) 0.0000 0.0086 0.1318 -0.0302 0.0200 -0.4434 -0.0279 0.8688 0.0000 -0.0007 -0.1680 0.0001 -0.0001 -0.0279 0.0052 55. (0.00089) RY*( 3) C 4 s( 0.00%)p 1.00( 70.11%)d 0.43( 29.89%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0003 0.0000 0.0006 -0.0052 0.8373 0.0004 0.3643 -0.4077 0.0002 0.0007 56. (0.00017) RY*( 4) C 4 s( 88.54%)p 0.01( 0.65%)d 0.12( 10.81%) 0.0000 0.0008 0.9311 -0.1357 0.0180 0.0356 -0.0166 -0.0681 0.0000 0.0000 0.3129 -0.0002 0.0000 -0.0131 -0.0999 57. (0.00006) RY*( 5) C 4 s( 0.00%)p 1.00( 15.93%)d 5.28( 84.07%) 58. (0.00006) RY*( 6) C 4 s( 1.03%)p 1.46( 1.50%)d94.83( 97.47%) 59. (0.00001) RY*( 7) C 4 s( 99.94%)p 0.00( 0.04%)d 0.00( 0.03%) 60. (0.00001) RY*( 8) C 4 s( 1.43%)p 0.11( 0.16%)d68.65( 98.41%) 61. (0.00001) RY*( 9) C 4 s( 6.84%)p 1.22( 8.36%)d12.41( 84.81%) 62. (0.00000) RY*(10) C 4 s( 0.00%)p 1.00( 14.00%)d 6.14( 86.00%) 63. (0.00345) RY*( 1) C 5 s( 0.47%)p99.99( 94.05%)d11.55( 5.48%) 0.0000 -0.0331 0.0603 0.0029 -0.0253 -0.7948 -0.0004 -0.5552 0.0000 0.0001 0.0436 -0.0001 -0.0001 -0.2293 0.0159 64. (0.00206) RY*( 2) C 5 s( 1.84%)p51.86( 95.26%)d 1.58( 2.90%) 0.0000 0.0086 0.1318 -0.0302 0.0142 -0.5305 -0.0313 0.8185 0.0000 -0.0007 -0.1081 0.0000 -0.0001 -0.1316 0.0052 65. (0.00089) RY*( 3) C 5 s( 0.00%)p 1.00( 70.11%)d 0.43( 29.89%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0003 0.0000 0.0006 -0.0052 0.8373 0.0003 0.1708 -0.5194 0.0003 0.0007 66. (0.00017) RY*( 4) C 5 s( 88.54%)p 0.01( 0.65%)d 0.12( 10.81%) 0.0000 0.0008 0.9311 -0.1357 0.0054 0.0411 -0.0239 -0.0649 0.0000 0.0000 0.1451 0.0001 0.0001 0.2776 -0.0999 67. (0.00006) RY*( 5) C 5 s( 1.03%)p 1.46( 1.50%)d94.73( 97.47%) 68. (0.00006) RY*( 6) C 5 s( 0.00%)p 1.00( 15.93%)d 5.28( 84.07%) 69. (0.00001) RY*( 7) C 5 s( 1.54%)p 0.12( 0.18%)d63.97( 98.28%) 70. (0.00001) RY*( 8) C 5 s( 99.94%)p 0.00( 0.04%)d 0.00( 0.03%) 71. (0.00001) RY*( 9) C 5 s( 6.73%)p 1.24( 8.33%)d12.62( 84.94%) 72. (0.00000) RY*(10) C 5 s( 0.00%)p 1.00( 14.00%)d 6.14( 86.00%) 73. (0.00198) RY*( 1) H 6 s( 99.98%)p 0.00( 0.02%) -0.0029 0.9999 -0.0044 0.0147 0.0000 74. (0.00017) RY*( 2) H 6 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 -0.0003 0.0007 1.0000 75. (0.00007) RY*( 3) H 6 s( 0.01%)p99.99( 99.99%) 76. (0.00001) RY*( 4) H 6 s( 0.06%)p99.99( 99.94%) 77. (0.00131) RY*( 1) H 7 s( 99.96%)p 0.00( 0.04%) -0.0015 0.9998 -0.0104 0.0179 0.0000 78. (0.00021) RY*( 2) H 7 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 -0.0003 0.0007 1.0000 79. (0.00008) RY*( 3) H 7 s( 0.00%)p 1.00(100.00%) 80. (0.00001) RY*( 4) H 7 s( 0.09%)p99.99( 99.91%) 81. (0.00198) RY*( 1) H 8 s( 99.98%)p 0.00( 0.02%) -0.0029 0.9999 -0.0105 0.0111 0.0000 82. (0.00017) RY*( 2) H 8 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 -0.0003 0.0007 1.0000 83. (0.00007) RY*( 3) H 8 s( 0.01%)p99.99( 99.99%) 84. (0.00001) RY*( 4) H 8 s( 0.06%)p99.99( 99.94%) 85. (0.00144) RY*( 1) H 9 s( 99.27%)p 0.01( 0.73%) -0.0017 0.9963 -0.0848 -0.0119 0.0000 86. (0.00019) RY*( 2) H 9 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 -0.0004 0.0007 1.0000 87. (0.00016) RY*( 3) H 9 s( 0.45%)p99.99( 99.55%) 0.0006 0.0668 0.8564 -0.5120 0.0007 88. (0.00001) RY*( 4) H 9 s( 0.33%)p99.99( 99.67%) 89. (0.00144) RY*( 1) H 10 s( 99.27%)p 0.01( 0.73%) -0.0017 0.9963 0.0527 0.0675 0.0000 90. (0.00019) RY*( 2) H 10 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 -0.0003 0.0007 1.0000 91. (0.00016) RY*( 3) H 10 s( 0.45%)p99.99( 99.55%) 0.0006 0.0668 0.0151 -0.9977 0.0007 92. (0.00001) RY*( 4) H 10 s( 0.33%)p99.99( 99.67%) 93. (0.00330) RY*( 1) B 11 s( 3.33%)p27.21( 90.56%)d 1.84( 6.11%) 0.0000 -0.0078 0.1737 0.0553 -0.0066 -0.4757 0.0114 0.8241 0.0000 -0.0007 0.2116 -0.0001 0.0002 0.1222 0.0374 94. (0.00207) RY*( 2) B 11 s( 0.00%)p 1.00( 99.64%)d 0.00( 0.36%) 0.0000 0.0000 0.0000 0.0000 -0.0464 0.8633 -0.0268 0.4983 0.0000 0.0000 0.0300 0.0000 0.0000 -0.0519 0.0000 95. (0.00025) RY*( 3) B 11 s( 93.38%)p 0.02( 1.65%)d 0.05( 4.96%) 0.0000 0.0027 0.9122 0.3190 0.0066 0.0639 -0.0115 -0.1107 0.0000 0.0001 -0.1929 0.0001 -0.0001 -0.1114 0.0043 96. (0.00022) RY*( 4) B 11 s( 0.00%)p 1.00( 61.83%)d 0.62( 38.17%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0003 0.0000 0.0005 0.0357 0.7855 0.0004 0.6177 -0.0138 -0.0002 0.0004 97. (0.00022) RY*( 5) B 11 s( 0.00%)p 1.00( 23.90%)d 3.18( 76.10%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0002 0.0000 -0.0003 -0.0222 -0.4884 0.0002 0.6358 0.5973 -0.0006 -0.0003 98. (0.00013) RY*( 6) B 11 s( 94.11%)p 0.00( 0.02%)d 0.06( 5.87%) 0.0000 0.0025 -0.3179 0.9165 -0.0057 0.0051 0.0098 -0.0089 0.0000 0.0000 0.0182 -0.0001 0.0003 0.0105 0.2413 99. (0.00008) RY*( 7) B 11 s( 0.00%)p 1.00( 0.47%)d99.99( 99.53%) 100. (0.00002) RY*( 8) B 11 s( 3.30%)p 2.13( 7.01%)d27.22( 89.70%) 101. (0.00000) RY*( 9) B 11 s( 0.00%)p 1.00( 14.30%)d 5.99( 85.70%) 102. (0.00001) RY*(10) B 11 s( 5.92%)p 0.14( 0.83%)d15.75( 93.25%) 103. (0.00012) RY*( 1) H 12 s( 99.90%)p 0.00( 0.10%) -0.0007 0.9995 0.0155 -0.0269 0.0000 104. (0.00004) RY*( 2) H 12 s( 0.00%)p 1.00(100.00%) 105. (0.00001) RY*( 3) H 12 s( 0.10%)p99.99( 99.90%) 106. (0.00001) RY*( 4) H 12 s( 0.03%)p99.99( 99.97%) 107. (0.01838) BD*( 1) C 1 - C 2 ( 50.04%) 0.7074* C 1 s( 35.53%)p 1.81( 64.43%)d 0.00( 0.04%) -0.0001 0.5960 -0.0075 0.0006 0.8019 0.0192 -0.0145 -0.0264 0.0003 0.0000 -0.0003 0.0000 0.0000 0.0167 -0.0107 ( 49.96%) -0.7068* C 2 s( 35.87%)p 1.79( 64.10%)d 0.00( 0.04%) -0.0001 0.5989 -0.0072 0.0010 -0.7993 -0.0213 -0.0279 -0.0286 -0.0002 0.0000 -0.0001 0.0000 0.0000 0.0158 -0.0107 108. (0.01821) BD*( 1) C 1 - C 5 ( 49.23%) 0.7017* C 1 s( 37.60%)p 1.66( 62.37%)d 0.00( 0.03%) 0.0001 -0.6131 0.0079 -0.0007 0.4432 0.0351 -0.6527 0.0013 0.0006 0.0000 0.0140 0.0000 0.0000 0.0058 0.0098 ( 50.77%) -0.7125* C 5 s( 32.50%)p 2.08( 67.45%)d 0.00( 0.05%) 0.0000 -0.5698 0.0200 -0.0010 -0.4124 0.0057 0.7088 0.0440 -0.0006 0.0000 0.0147 0.0000 0.0000 0.0092 0.0123 109. (0.36757) BD*( 2) C 1 - C 5 ( 51.88%) 0.7202* C 1 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 0.0000 0.0000 0.0000 -0.0003 0.0000 0.0007 0.0000 0.9996 -0.0213 0.0000 -0.0059 0.0163 0.0000 0.0000 ( 48.12%) -0.6937* C 5 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 0.0000 0.0000 0.0000 -0.0003 0.0000 0.0007 0.0000 0.9998 -0.0054 0.0000 0.0106 -0.0152 0.0000 0.0000 110. (0.01842) BD*( 1) C 1 - H 6 ( 40.68%) 0.6378* C 1 s( 26.85%)p 2.72( 73.10%)d 0.00( 0.05%) -0.0003 0.5180 0.0134 -0.0012 -0.3981 0.0027 -0.7565 0.0131 0.0004 0.0000 0.0149 0.0000 0.0000 -0.0118 -0.0111 ( 59.32%) -0.7702* H 6 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0026 0.0104 0.0194 0.0000 111. (0.01838) BD*( 1) C 2 - C 3 ( 49.96%) 0.7068* C 2 s( 35.87%)p 1.79( 64.10%)d 0.00( 0.04%) 0.0001 -0.5989 0.0072 -0.0010 -0.4239 -0.0354 -0.6782 -0.0041 0.0003 0.0000 -0.0136 0.0000 0.0000 0.0080 0.0107 ( 50.04%) -0.7074* C 3 s( 35.53%)p 1.81( 64.43%)d 0.00( 0.04%) 0.0001 -0.5960 0.0075 -0.0006 0.3885 -0.0133 0.7017 0.0298 -0.0003 0.0000 -0.0143 0.0000 0.0000 0.0086 0.0107 112. (0.01273) BD*( 1) C 2 - H 7 ( 40.56%) 0.6368* C 2 s( 28.24%)p 2.54( 71.72%)d 0.00( 0.04%) -0.0004 0.5312 0.0116 -0.0020 0.4234 -0.0038 -0.7334 0.0066 0.0006 0.0000 -0.0154 0.0000 0.0000 -0.0089 -0.0110 ( 59.44%) -0.7710* H 7 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0011 -0.0108 0.0188 0.0000 113. (0.01821) BD*( 1) C 3 - C 4 ( 49.23%) 0.7017* C 3 s( 37.60%)p 1.66( 62.37%)d 0.00( 0.03%) 0.0001 -0.6131 0.0079 -0.0007 0.3436 -0.0187 -0.7102 -0.0298 0.0006 0.0000 0.0120 0.0000 0.0000 0.0092 0.0098 ( 50.77%) -0.7125* C 4 s( 32.51%)p 2.08( 67.45%)d 0.00( 0.05%) 0.0000 -0.5698 0.0200 -0.0010 -0.4075 -0.0410 0.7116 0.0171 -0.0006 0.0000 0.0153 0.0000 0.0000 0.0082 0.0123 114. (0.36758) BD*( 2) C 3 - C 4 ( 51.88%) 0.7203* C 3 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 0.0000 0.0000 0.0000 -0.0003 0.0000 0.0007 0.0000 0.9996 -0.0213 0.0000 -0.0112 0.0133 0.0000 0.0000 ( 48.12%) -0.6937* C 4 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 0.0000 0.0000 0.0000 -0.0003 0.0000 0.0007 0.0000 0.9998 -0.0054 0.0000 0.0079 -0.0168 0.0000 0.0000 115. (0.01842) BD*( 1) C 3 - H 8 ( 40.68%) 0.6378* C 3 s( 26.85%)p 2.72( 73.10%)d 0.00( 0.05%) 0.0003 -0.5180 -0.0134 0.0012 -0.8542 0.0127 0.0336 -0.0042 -0.0003 0.0000 0.0028 0.0000 0.0000 -0.0188 0.0111 ( 59.32%) -0.7702* H 8 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0026 0.0220 -0.0007 0.0000 116. (0.01519) BD*( 1) C 4 - H 9 ( 40.59%) 0.6371* C 4 s( 25.40%)p 2.93( 74.55%)d 0.00( 0.05%) 0.0003 -0.5040 0.0051 0.0025 -0.5112 0.0046 -0.6958 -0.0075 0.0003 0.0000 -0.0185 0.0000 0.0000 0.0021 0.0119 ( 59.41%) -0.7708* H 9 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0005 0.0116 0.0182 0.0000 117. (0.01031) BD*( 1) C 4 - B 11 ( 33.30%) 0.5771* C 4 s( 42.00%)p 1.38( 57.99%)d 0.00( 0.01%) 0.0000 0.6479 0.0159 0.0012 -0.7560 0.0209 0.0860 0.0224 -0.0003 0.0000 0.0006 0.0000 0.0000 0.0071 -0.0057 ( 66.70%) -0.8167* B 11 s( 33.40%)p 1.99( 66.52%)d 0.00( 0.08%) 0.0000 0.5779 -0.0059 0.0049 0.8146 0.0293 0.0002 0.0280 0.0003 0.0000 -0.0044 0.0000 0.0000 0.0240 -0.0133 118. (0.01519) BD*( 1) C 5 - H 10 ( 40.59%) 0.6371* C 5 s( 25.40%)p 2.93( 74.55%)d 0.00( 0.05%) -0.0003 0.5040 -0.0051 -0.0025 -0.8582 -0.0042 -0.0947 0.0077 -0.0002 0.0000 0.0074 0.0000 0.0000 0.0171 -0.0119 ( 59.41%) -0.7708* H 10 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0005 0.0216 0.0009 0.0000 119. (0.01031) BD*( 1) C 5 - B 11 ( 33.30%) 0.5771* C 5 s( 42.00%)p 1.38( 57.99%)d 0.00( 0.01%) 0.0000 -0.6479 -0.0159 -0.0012 -0.3036 0.0299 -0.6977 0.0069 0.0004 0.0000 -0.0065 0.0000 0.0000 0.0030 0.0057 ( 66.70%) -0.8167* B 11 s( 33.40%)p 1.99( 66.52%)d 0.00( 0.08%) 0.0000 -0.5779 0.0059 -0.0049 0.4076 0.0389 0.7053 0.0113 -0.0003 0.0000 -0.0186 0.0000 0.0000 0.0159 0.0133 120. (0.00489) BD*( 1) B 11 - H 12 ( 55.09%) 0.7422* B 11 s( 33.17%)p 2.01( 66.78%)d 0.00( 0.06%) -0.0005 0.5758 0.0069 -0.0060 -0.4085 0.0008 0.7077 -0.0014 -0.0006 0.0000 -0.0185 0.0000 0.0000 -0.0107 -0.0105 ( 44.91%) -0.6702* H 12 s( 99.97%)p 0.00( 0.03%) 0.9998 0.0001 0.0090 -0.0156 0.0000 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 1. BD ( 1) C 1 - C 2 90.0 0.2 90.0 357.1 3.1 90.0 183.9 3.7 2. BD ( 1) C 1 - C 5 90.0 122.4 90.0 126.3 3.9 90.0 298.4 4.0 3. BD ( 2) C 1 - C 5 90.0 122.4 0.0 0.0 90.0 0.0 0.0 90.0 5. BD ( 1) C 2 - C 3 90.0 59.8 90.0 56.1 3.7 90.0 242.8 3.1 7. BD ( 1) C 3 - C 4 90.0 117.6 90.0 113.7 3.9 90.0 301.6 4.0 8. BD ( 2) C 3 - C 4 90.0 117.6 0.0 0.0 90.0 0.0 0.0 90.0 11. BD ( 1) C 4 - B 11 90.0 177.5 90.0 171.6 5.9 90.0 1.9 4.4 13. BD ( 1) C 5 - B 11 90.0 62.4 90.0 68.4 5.9 90.0 238.1 4.4 21. LP ( 1) C 2 -- -- 0.0 0.0 -- -- -- -- 22. LP*( 1) B 11 -- -- 0.0 0.0 -- -- -- -- 109. BD*( 2) C 1 - C 5 90.0 122.4 0.0 0.0 90.0 0.0 0.0 90.0 114. BD*( 2) C 3 - C 4 90.0 117.6 0.0 0.0 90.0 0.0 0.0 90.0 Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) C 1 - C 2 / 44. RY*( 2) C 3 1.77 1.40 0.045 1. BD ( 1) C 1 - C 2 / 63. RY*( 1) C 5 1.40 1.94 0.047 1. BD ( 1) C 1 - C 2 /108. BD*( 1) C 1 - C 5 3.21 1.27 0.057 1. BD ( 1) C 1 - C 2 /110. BD*( 1) C 1 - H 6 0.88 1.11 0.028 1. BD ( 1) C 1 - C 2 /111. BD*( 1) C 2 - C 3 2.90 1.25 0.054 1. BD ( 1) C 1 - C 2 /112. BD*( 1) C 2 - H 7 1.18 1.12 0.032 1. BD ( 1) C 1 - C 2 /115. BD*( 1) C 3 - H 8 2.23 1.11 0.044 1. BD ( 1) C 1 - C 2 /118. BD*( 1) C 5 - H 10 1.97 1.13 0.042 2. BD ( 1) C 1 - C 5 / 33. RY*( 1) C 2 0.63 1.92 0.031 2. BD ( 1) C 1 - C 5 / 34. RY*( 2) C 2 1.30 1.38 0.038 2. BD ( 1) C 1 - C 5 / 94. RY*( 2) B 11 0.81 1.11 0.027 2. BD ( 1) C 1 - C 5 /107. BD*( 1) C 1 - C 2 3.32 1.25 0.057 2. BD ( 1) C 1 - C 5 /110. BD*( 1) C 1 - H 6 1.32 1.11 0.034 2. BD ( 1) C 1 - C 5 /112. BD*( 1) C 2 - H 7 2.33 1.11 0.045 2. BD ( 1) C 1 - C 5 /118. BD*( 1) C 5 - H 10 0.89 1.12 0.028 2. BD ( 1) C 1 - C 5 /119. BD*( 1) C 5 - B 11 3.47 1.21 0.058 2. BD ( 1) C 1 - C 5 /120. BD*( 1) B 11 - H 12 1.12 1.16 0.032 3. BD ( 2) C 1 - C 5 / 21. LP ( 1) C 2 37.19 0.13 0.083 3. BD ( 2) C 1 - C 5 / 22. LP*( 1) B 11 24.26 0.25 0.077 3. BD ( 2) C 1 - C 5 / 35. RY*( 3) C 2 1.40 0.91 0.034 3. BD ( 2) C 1 - C 5 / 97. RY*( 5) B 11 0.56 1.53 0.028 3. BD ( 2) C 1 - C 5 /109. BD*( 2) C 1 - C 5 0.70 0.28 0.013 4. BD ( 1) C 1 - H 6 / 33. RY*( 1) C 2 1.04 1.77 0.038 4. BD ( 1) C 1 - H 6 / 63. RY*( 1) C 5 0.90 1.78 0.036 4. BD ( 1) C 1 - H 6 /108. BD*( 1) C 1 - C 5 0.60 1.12 0.023 4. BD ( 1) C 1 - H 6 /111. BD*( 1) C 2 - C 3 3.68 1.09 0.057 4. BD ( 1) C 1 - H 6 /119. BD*( 1) C 5 - B 11 2.75 1.06 0.048 5. BD ( 1) C 2 - C 3 / 24. RY*( 2) C 1 1.77 1.40 0.045 5. BD ( 1) C 2 - C 3 / 53. RY*( 1) C 4 1.40 1.94 0.047 5. BD ( 1) C 2 - C 3 /107. BD*( 1) C 1 - C 2 2.90 1.25 0.054 5. BD ( 1) C 2 - C 3 /110. BD*( 1) C 1 - H 6 2.23 1.11 0.044 5. BD ( 1) C 2 - C 3 /112. BD*( 1) C 2 - H 7 1.18 1.12 0.032 5. BD ( 1) C 2 - C 3 /113. BD*( 1) C 3 - C 4 3.21 1.27 0.057 5. BD ( 1) C 2 - C 3 /115. BD*( 1) C 3 - H 8 0.88 1.11 0.028 5. BD ( 1) C 2 - C 3 /116. BD*( 1) C 4 - H 9 1.97 1.13 0.042 6. BD ( 1) C 2 - H 7 / 23. RY*( 1) C 1 1.08 1.74 0.039 6. BD ( 1) C 2 - H 7 / 43. RY*( 1) C 3 1.08 1.74 0.039 6. BD ( 1) C 2 - H 7 /107. BD*( 1) C 1 - C 2 0.65 1.10 0.024 6. BD ( 1) C 2 - H 7 /108. BD*( 1) C 1 - C 5 3.37 1.12 0.055 6. BD ( 1) C 2 - H 7 /111. BD*( 1) C 2 - C 3 0.65 1.10 0.024 6. BD ( 1) C 2 - H 7 /113. BD*( 1) C 3 - C 4 3.37 1.12 0.055 7. BD ( 1) C 3 - C 4 / 33. RY*( 1) C 2 0.63 1.92 0.031 7. BD ( 1) C 3 - C 4 / 34. RY*( 2) C 2 1.30 1.38 0.038 7. BD ( 1) C 3 - C 4 / 94. RY*( 2) B 11 0.81 1.11 0.027 7. BD ( 1) C 3 - C 4 /111. BD*( 1) C 2 - C 3 3.32 1.25 0.057 7. BD ( 1) C 3 - C 4 /112. BD*( 1) C 2 - H 7 2.33 1.11 0.045 7. BD ( 1) C 3 - C 4 /115. BD*( 1) C 3 - H 8 1.32 1.11 0.034 7. BD ( 1) C 3 - C 4 /116. BD*( 1) C 4 - H 9 0.89 1.12 0.028 7. BD ( 1) C 3 - C 4 /117. BD*( 1) C 4 - B 11 3.47 1.21 0.058 7. BD ( 1) C 3 - C 4 /120. BD*( 1) B 11 - H 12 1.12 1.16 0.032 8. BD ( 2) C 3 - C 4 / 21. LP ( 1) C 2 37.19 0.13 0.083 8. BD ( 2) C 3 - C 4 / 22. LP*( 1) B 11 24.26 0.25 0.077 8. BD ( 2) C 3 - C 4 / 35. RY*( 3) C 2 1.40 0.91 0.034 8. BD ( 2) C 3 - C 4 / 96. RY*( 4) B 11 0.94 1.11 0.031 8. BD ( 2) C 3 - C 4 /114. BD*( 2) C 3 - C 4 0.70 0.28 0.013 9. BD ( 1) C 3 - H 8 / 33. RY*( 1) C 2 1.04 1.77 0.038 9. BD ( 1) C 3 - H 8 / 53. RY*( 1) C 4 0.90 1.78 0.036 9. BD ( 1) C 3 - H 8 /107. BD*( 1) C 1 - C 2 3.68 1.09 0.057 9. BD ( 1) C 3 - H 8 /113. BD*( 1) C 3 - C 4 0.60 1.12 0.023 9. BD ( 1) C 3 - H 8 /117. BD*( 1) C 4 - B 11 2.75 1.06 0.048 10. BD ( 1) C 4 - H 9 / 43. RY*( 1) C 3 1.07 1.71 0.038 10. BD ( 1) C 4 - H 9 / 93. RY*( 1) B 11 0.54 1.20 0.023 10. BD ( 1) C 4 - H 9 /111. BD*( 1) C 2 - C 3 4.47 1.07 0.062 10. BD ( 1) C 4 - H 9 /113. BD*( 1) C 3 - C 4 0.51 1.09 0.021 10. BD ( 1) C 4 - H 9 /117. BD*( 1) C 4 - B 11 1.32 1.03 0.033 10. BD ( 1) C 4 - H 9 /119. BD*( 1) C 5 - B 11 0.94 1.03 0.028 11. BD ( 1) C 4 - B 11 / 43. RY*( 1) C 3 1.20 1.74 0.041 11. BD ( 1) C 4 - B 11 / 44. RY*( 2) C 3 1.20 1.25 0.035 11. BD ( 1) C 4 - B 11 / 64. RY*( 2) C 5 0.83 1.39 0.031 11. BD ( 1) C 4 - B 11 / 85. RY*( 1) H 9 0.86 1.15 0.028 11. BD ( 1) C 4 - B 11 /113. BD*( 1) C 3 - C 4 4.65 1.12 0.065 11. BD ( 1) C 4 - B 11 /115. BD*( 1) C 3 - H 8 4.26 0.96 0.057 11. BD ( 1) C 4 - B 11 /116. BD*( 1) C 4 - H 9 1.94 0.98 0.039 11. BD ( 1) C 4 - B 11 /118. BD*( 1) C 5 - H 10 3.12 0.98 0.049 11. BD ( 1) C 4 - B 11 /119. BD*( 1) C 5 - B 11 0.57 1.06 0.022 12. BD ( 1) C 5 - H 10 / 23. RY*( 1) C 1 1.07 1.71 0.038 12. BD ( 1) C 5 - H 10 / 93. RY*( 1) B 11 0.54 1.20 0.023 12. BD ( 1) C 5 - H 10 /107. BD*( 1) C 1 - C 2 4.47 1.07 0.062 12. BD ( 1) C 5 - H 10 /108. BD*( 1) C 1 - C 5 0.51 1.09 0.021 12. BD ( 1) C 5 - H 10 /117. BD*( 1) C 4 - B 11 0.94 1.03 0.028 12. BD ( 1) C 5 - H 10 /119. BD*( 1) C 5 - B 11 1.32 1.03 0.033 13. BD ( 1) C 5 - B 11 / 23. RY*( 1) C 1 1.20 1.74 0.041 13. BD ( 1) C 5 - B 11 / 24. RY*( 2) C 1 1.20 1.25 0.035 13. BD ( 1) C 5 - B 11 / 54. RY*( 2) C 4 0.83 1.39 0.031 13. BD ( 1) C 5 - B 11 / 89. RY*( 1) H 10 0.86 1.15 0.028 13. BD ( 1) C 5 - B 11 /108. BD*( 1) C 1 - C 5 4.65 1.12 0.065 13. BD ( 1) C 5 - B 11 /110. BD*( 1) C 1 - H 6 4.26 0.96 0.057 13. BD ( 1) C 5 - B 11 /116. BD*( 1) C 4 - H 9 3.12 0.98 0.049 13. BD ( 1) C 5 - B 11 /117. BD*( 1) C 4 - B 11 0.57 1.06 0.022 13. BD ( 1) C 5 - B 11 /118. BD*( 1) C 5 - H 10 1.94 0.98 0.039 14. BD ( 1) B 11 - H 12 / 53. RY*( 1) C 4 0.81 1.64 0.033 14. BD ( 1) B 11 - H 12 / 63. RY*( 1) C 5 0.81 1.64 0.033 14. BD ( 1) B 11 - H 12 /108. BD*( 1) C 1 - C 5 2.86 0.97 0.047 14. BD ( 1) B 11 - H 12 /113. BD*( 1) C 3 - C 4 2.86 0.97 0.047 15. CR ( 1) C 1 / 34. RY*( 2) C 2 1.54 10.75 0.115 15. CR ( 1) C 1 / 64. RY*( 2) C 5 2.08 10.91 0.134 15. CR ( 1) C 1 /111. BD*( 1) C 2 - C 3 0.75 10.62 0.080 15. CR ( 1) C 1 /112. BD*( 1) C 2 - H 7 0.75 10.48 0.080 15. CR ( 1) C 1 /118. BD*( 1) C 5 - H 10 0.56 10.49 0.068 15. CR ( 1) C 1 /119. BD*( 1) C 5 - B 11 1.09 10.58 0.096 16. CR ( 1) C 2 / 23. RY*( 1) C 1 0.50 11.25 0.067 16. CR ( 1) C 2 / 24. RY*( 2) C 1 1.38 10.76 0.109 16. CR ( 1) C 2 / 27. RY*( 5) C 1 0.62 11.24 0.075 16. CR ( 1) C 2 / 43. RY*( 1) C 3 0.50 11.25 0.067 16. CR ( 1) C 2 / 44. RY*( 2) C 3 1.38 10.76 0.109 16. CR ( 1) C 2 / 47. RY*( 5) C 3 0.62 11.24 0.075 16. CR ( 1) C 2 /108. BD*( 1) C 1 - C 5 0.84 10.63 0.085 16. CR ( 1) C 2 /110. BD*( 1) C 1 - H 6 0.66 10.47 0.074 16. CR ( 1) C 2 /113. BD*( 1) C 3 - C 4 0.84 10.63 0.085 16. CR ( 1) C 2 /115. BD*( 1) C 3 - H 8 0.66 10.47 0.074 17. CR ( 1) C 3 / 34. RY*( 2) C 2 1.54 10.75 0.115 17. CR ( 1) C 3 / 54. RY*( 2) C 4 2.08 10.91 0.134 17. CR ( 1) C 3 /107. BD*( 1) C 1 - C 2 0.75 10.62 0.080 17. CR ( 1) C 3 /112. BD*( 1) C 2 - H 7 0.75 10.48 0.080 17. CR ( 1) C 3 /116. BD*( 1) C 4 - H 9 0.56 10.49 0.068 17. CR ( 1) C 3 /117. BD*( 1) C 4 - B 11 1.09 10.58 0.096 18. CR ( 1) C 4 / 44. RY*( 2) C 3 2.01 10.72 0.131 18. CR ( 1) C 4 / 93. RY*( 1) B 11 0.50 10.70 0.066 18. CR ( 1) C 4 / 94. RY*( 2) B 11 1.65 10.44 0.117 18. CR ( 1) C 4 /111. BD*( 1) C 2 - C 3 0.90 10.57 0.088 18. CR ( 1) C 4 /115. BD*( 1) C 3 - H 8 0.87 10.43 0.085 18. CR ( 1) C 4 /117. BD*( 1) C 4 - B 11 0.97 10.54 0.091 19. CR ( 1) C 5 / 24. RY*( 2) C 1 2.01 10.72 0.131 19. CR ( 1) C 5 / 93. RY*( 1) B 11 0.50 10.70 0.066 19. CR ( 1) C 5 / 94. RY*( 2) B 11 1.65 10.44 0.117 19. CR ( 1) C 5 /107. BD*( 1) C 1 - C 2 0.90 10.57 0.088 19. CR ( 1) C 5 /110. BD*( 1) C 1 - H 6 0.87 10.43 0.085 19. CR ( 1) C 5 /119. BD*( 1) C 5 - B 11 0.97 10.54 0.091 20. CR ( 1) B 11 / 53. RY*( 1) C 4 0.56 7.84 0.059 20. CR ( 1) B 11 / 63. RY*( 1) C 5 0.56 7.84 0.059 20. CR ( 1) B 11 /108. BD*( 1) C 1 - C 5 0.95 7.17 0.074 20. CR ( 1) B 11 /113. BD*( 1) C 3 - C 4 0.95 7.17 0.074 20. CR ( 1) B 11 /116. BD*( 1) C 4 - H 9 1.26 7.03 0.084 20. CR ( 1) B 11 /118. BD*( 1) C 5 - H 10 1.26 7.03 0.084 21. LP ( 1) C 2 / 25. RY*( 3) C 1 1.02 2.03 0.054 21. LP ( 1) C 2 / 26. RY*( 4) C 1 1.32 0.86 0.040 21. LP ( 1) C 2 / 35. RY*( 3) C 2 2.85 0.78 0.056 21. LP ( 1) C 2 / 45. RY*( 3) C 3 1.02 2.03 0.054 21. LP ( 1) C 2 / 46. RY*( 4) C 3 1.32 0.86 0.040 21. LP ( 1) C 2 /109. BD*( 2) C 1 - C 5 71.55 0.15 0.107 21. LP ( 1) C 2 /114. BD*( 2) C 3 - C 4 71.55 0.15 0.107 22. LP*( 1) B 11 / 57. RY*( 5) C 4 0.76 1.71 0.060 22. LP*( 1) B 11 / 68. RY*( 6) C 5 0.76 1.71 0.060 22. LP*( 1) B 11 / 96. RY*( 4) B 11 1.69 0.86 0.063 22. LP*( 1) B 11 /109. BD*( 2) C 1 - C 5 174.20 0.02 0.086 22. LP*( 1) B 11 /114. BD*( 2) C 3 - C 4 174.20 0.02 0.086 109. BD*( 2) C 1 - C 5 / 26. RY*( 4) C 1 2.42 0.71 0.086 109. BD*( 2) C 1 - C 5 / 65. RY*( 3) C 5 2.01 0.99 0.093 114. BD*( 2) C 3 - C 4 / 46. RY*( 4) C 3 2.42 0.71 0.086 114. BD*( 2) C 3 - C 4 / 55. RY*( 3) C 4 2.01 0.99 0.093 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C5H6B) 1. BD ( 1) C 1 - C 2 1.97969 -0.46985 108(g),111(g),115(v),118(v) 44(v),63(v),112(g),110(g) 2. BD ( 1) C 1 - C 5 1.98271 -0.46502 119(g),107(g),112(v),110(g) 34(v),120(v),118(g),94(v) 33(v) 3. BD ( 2) C 1 - C 5 1.76875 -0.02908 21(v),22(v),35(v),109(g) 97(v) 4. BD ( 1) C 1 - H 6 1.98568 -0.31398 111(v),119(v),33(v),63(v) 108(g) 5. BD ( 1) C 2 - C 3 1.97969 -0.46986 113(g),107(g),110(v),116(v) 24(v),53(v),112(g),115(g) 6. BD ( 1) C 2 - H 7 1.98505 -0.31756 113(v),108(v),23(v),43(v) 107(g),111(g) 7. BD ( 1) C 3 - C 4 1.98271 -0.46502 117(g),111(g),112(v),115(g) 34(v),120(v),116(g),94(v) 33(v) 8. BD ( 2) C 3 - C 4 1.76875 -0.02908 21(v),22(v),35(v),96(v) 114(g) 9. BD ( 1) C 3 - H 8 1.98568 -0.31398 107(v),117(v),33(v),53(v) 113(g) 10. BD ( 1) C 4 - H 9 1.98422 -0.28860 111(v),117(g),43(v),119(v) 93(v),113(g) 11. BD ( 1) C 4 - B 11 1.96998 -0.31756 113(g),115(v),118(v),116(g) 44(v),43(v),85(v),64(v) 119(g) 12. BD ( 1) C 5 - H 10 1.98422 -0.28860 107(v),119(g),23(v),117(v) 93(v),108(g) 13. BD ( 1) C 5 - B 11 1.96998 -0.31755 108(g),110(v),116(v),118(g) 24(v),23(v),89(v),54(v) 117(g) 14. BD ( 1) B 11 - H 12 1.98608 -0.17256 108(v),113(v),53(v),63(v) 15. CR ( 1) C 1 1.99910 -9.83477 64(v),34(v),119(v),112(v) 111(v),118(v) 16. CR ( 1) C 2 1.99907 -9.82821 24(v),44(v),108(v),113(v) 110(v),115(v),27(v),47(v) 23(v),43(v) 17. CR ( 1) C 3 1.99910 -9.83477 54(v),34(v),117(v),112(v) 107(v),116(v) 18. CR ( 1) C 4 1.99902 -9.79408 44(v),94(v),117(g),111(v) 115(v),93(v) 19. CR ( 1) C 5 1.99902 -9.79408 24(v),94(v),119(g),107(v) 110(v),93(v) 20. CR ( 1) B 11 1.99907 -6.36952 116(v),118(v),108(v),113(v) 53(v),63(v) 21. LP ( 1) C 2 1.14704 0.09689 114(v),109(v),35(g),46(v) 26(v),25(v),45(v) 22. LP*( 1) B 11 0.57240 0.22264 109(v),114(v),96(g),57(v) 68(v) 23. RY*( 1) C 1 0.00520 1.41845 24. RY*( 2) C 1 0.00313 0.93070 25. RY*( 3) C 1 0.00098 2.12607 26. RY*( 4) C 1 0.00045 0.96174 27. RY*( 5) C 1 0.00030 1.40689 28. RY*( 6) C 1 0.00013 2.44287 29. RY*( 7) C 1 0.00005 3.88109 30. RY*( 8) C 1 0.00001 2.59391 31. RY*( 9) C 1 0.00000 1.99296 32. RY*( 10) C 1 0.00001 3.06316 33. RY*( 1) C 2 0.00435 1.45211 34. RY*( 2) C 2 0.00250 0.91391 35. RY*( 3) C 2 0.00126 0.88077 36. RY*( 4) C 2 0.00052 2.15627 37. RY*( 5) C 2 0.00036 1.23335 38. RY*( 6) C 2 0.00012 2.60829 39. RY*( 7) C 2 0.00005 3.76113 40. RY*( 8) C 2 0.00001 2.64312 41. RY*( 9) C 2 0.00000 2.05251 42. RY*( 10) C 2 0.00001 3.18283 43. RY*( 1) C 3 0.00520 1.41845 44. RY*( 2) C 3 0.00313 0.93070 45. RY*( 3) C 3 0.00098 2.12609 46. RY*( 4) C 3 0.00045 0.96173 47. RY*( 5) C 3 0.00030 1.40686 48. RY*( 6) C 3 0.00013 2.44289 49. RY*( 7) C 3 0.00005 3.88110 50. RY*( 8) C 3 0.00001 2.59412 51. RY*( 9) C 3 0.00000 1.99296 52. RY*( 10) C 3 0.00001 3.06296 53. RY*( 1) C 4 0.00345 1.46838 54. RY*( 2) C 4 0.00206 1.07529 55. RY*( 3) C 4 0.00089 1.23457 56. RY*( 4) C 4 0.00017 1.62217 57. RY*( 5) C 4 0.00006 1.93689 58. RY*( 6) C 4 0.00006 2.61664 59. RY*( 7) C 4 0.00001 4.45656 60. RY*( 8) C 4 0.00001 2.47169 61. RY*( 9) C 4 0.00001 2.50057 62. RY*( 10) C 4 0.00000 1.98560 63. RY*( 1) C 5 0.00345 1.46839 64. RY*( 2) C 5 0.00206 1.07528 65. RY*( 3) C 5 0.00089 1.23457 66. RY*( 4) C 5 0.00017 1.62217 67. RY*( 5) C 5 0.00006 2.61662 68. RY*( 6) C 5 0.00006 1.93689 69. RY*( 7) C 5 0.00001 2.46876 70. RY*( 8) C 5 0.00001 4.45671 71. RY*( 9) C 5 0.00001 2.50334 72. RY*( 10) C 5 0.00000 1.98559 73. RY*( 1) H 6 0.00198 0.76309 74. RY*( 2) H 6 0.00017 2.41158 75. RY*( 3) H 6 0.00007 2.71219 76. RY*( 4) H 6 0.00001 3.18089 77. RY*( 1) H 7 0.00131 0.75700 78. RY*( 2) H 7 0.00021 2.41611 79. RY*( 3) H 7 0.00008 2.71357 80. RY*( 4) H 7 0.00001 3.18652 81. RY*( 1) H 8 0.00198 0.76309 82. RY*( 2) H 8 0.00017 2.41158 83. RY*( 3) H 8 0.00007 2.71219 84. RY*( 4) H 8 0.00001 3.18089 85. RY*( 1) H 9 0.00144 0.83142 86. RY*( 2) H 9 0.00019 2.42944 87. RY*( 3) H 9 0.00016 2.65087 88. RY*( 4) H 9 0.00001 3.18064 89. RY*( 1) H 10 0.00144 0.83142 90. RY*( 2) H 10 0.00019 2.42944 91. RY*( 3) H 10 0.00016 2.65087 92. RY*( 4) H 10 0.00001 3.18064 93. RY*( 1) B 11 0.00330 0.90917 94. RY*( 2) B 11 0.00207 0.64587 95. RY*( 3) B 11 0.00025 0.87113 96. RY*( 4) B 11 0.00022 1.08031 97. RY*( 5) B 11 0.00022 1.49605 98. RY*( 6) B 11 0.00013 3.59425 99. RY*( 7) B 11 0.00008 2.22548 100. RY*( 8) B 11 0.00002 2.14082 101. RY*( 9) B 11 0.00000 1.59149 102. RY*( 10) B 11 0.00001 2.04844 103. RY*( 1) H 12 0.00012 0.94485 104. RY*( 2) H 12 0.00004 2.43480 105. RY*( 3) H 12 0.00001 2.98965 106. RY*( 4) H 12 0.00001 2.73520 107. BD*( 1) C 1 - C 2 0.01838 0.78081 108. BD*( 1) C 1 - C 5 0.01821 0.80133 109. BD*( 2) C 1 - C 5 0.36757 0.24762 114(r),22(v),21(v),26(g) 65(g) 110. BD*( 1) C 1 - H 6 0.01842 0.64037 111. BD*( 1) C 2 - C 3 0.01838 0.78082 112. BD*( 1) C 2 - H 7 0.01273 0.64576 113. BD*( 1) C 3 - C 4 0.01821 0.80133 114. BD*( 2) C 3 - C 4 0.36758 0.24762 109(r),22(v),21(v),46(g) 55(g) 115. BD*( 1) C 3 - H 8 0.01842 0.64037 116. BD*( 1) C 4 - H 9 0.01519 0.65959 117. BD*( 1) C 4 - B 11 0.01031 0.74526 118. BD*( 1) C 5 - H 10 0.01519 0.65959 119. BD*( 1) C 5 - B 11 0.01031 0.74526 120. BD*( 1) B 11 - H 12 0.00489 0.69181 ------------------------------- Total Lewis 40.45459 ( 96.3204%) Valence non-Lewis 1.48619 ( 3.5386%) Rydberg non-Lewis 0.05922 ( 0.1410%) ------------------------------- Total unit 1 42.00000 (100.0000%) Charge unit 1 -1.00000 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000003248 -0.000011626 -0.000001341 2 6 -0.000005379 0.000004374 0.000001420 3 6 0.000012086 0.000000744 -0.000001701 4 6 -0.000008927 -0.000010415 0.000000409 5 6 0.000014227 0.000009240 0.000000228 6 1 0.000002569 0.000003968 0.000000022 7 1 0.000001669 -0.000003348 0.000000412 8 1 -0.000004727 -0.000001574 0.000000072 9 1 0.000002174 0.000003522 0.000000239 10 1 -0.000004123 -0.000000027 0.000000222 11 5 -0.000006130 0.000002465 -0.000000041 12 1 -0.000000189 0.000002677 0.000000059 ------------------------------------------------------------------- Cartesian Forces: Max 0.000014227 RMS 0.000005190 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000006318 RMS 0.000002581 Search for a local minimum. Step number 1 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01109 0.01335 0.01513 0.01602 0.01898 Eigenvalues --- 0.02021 0.02043 0.02064 0.02071 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.22000 0.22000 0.22000 0.23367 0.30112 Eigenvalues --- 0.30576 0.34026 0.34026 0.34037 0.34037 Eigenvalues --- 0.34641 0.42353 0.42941 0.45039 0.45814 RFO step: Lambda= 0.00000000D+00 EMin= 1.10898168D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00001329 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65536 0.00000 0.00000 0.00000 0.00000 2.65536 R2 2.64340 0.00000 0.00000 0.00001 0.00001 2.64341 R3 2.07286 0.00000 0.00000 -0.00001 -0.00001 2.07284 R4 2.65536 0.00000 0.00000 0.00000 0.00000 2.65536 R5 2.06262 0.00000 0.00000 0.00001 0.00001 2.06263 R6 2.64340 0.00000 0.00000 0.00001 0.00001 2.64340 R7 2.07286 0.00000 0.00000 -0.00001 -0.00001 2.07284 R8 2.07267 0.00000 0.00000 0.00001 0.00001 2.07268 R9 2.86119 0.00000 0.00000 0.00000 0.00000 2.86119 R10 2.07267 0.00000 0.00000 0.00001 0.00001 2.07268 R11 2.86120 -0.00001 0.00000 -0.00002 -0.00002 2.86119 R12 2.30252 0.00000 0.00000 0.00001 0.00001 2.30253 A1 2.13245 0.00000 0.00000 -0.00001 -0.00001 2.13244 A2 2.04998 0.00000 0.00000 0.00000 0.00000 2.04998 A3 2.10075 0.00000 0.00000 0.00001 0.00001 2.10076 A4 2.10163 0.00000 0.00000 0.00000 0.00000 2.10163 A5 2.09078 0.00000 0.00000 0.00000 0.00000 2.09078 A6 2.09077 0.00000 0.00000 0.00000 0.00000 2.09077 A7 2.13246 0.00000 0.00000 -0.00001 -0.00001 2.13245 A8 2.04999 0.00000 0.00000 0.00000 0.00000 2.04998 A9 2.10074 0.00000 0.00000 0.00002 0.00002 2.10075 A10 2.02481 0.00000 0.00000 -0.00001 -0.00001 2.02480 A11 2.09541 0.00001 0.00000 0.00003 0.00003 2.09544 A12 2.16296 0.00000 0.00000 -0.00002 -0.00002 2.16294 A13 2.02481 0.00000 0.00000 -0.00001 -0.00001 2.02480 A14 2.09542 0.00001 0.00000 0.00003 0.00003 2.09544 A15 2.16296 0.00000 0.00000 -0.00001 -0.00001 2.16294 A16 2.00899 -0.00001 0.00000 -0.00003 -0.00003 2.00897 A17 2.13711 0.00000 0.00000 0.00001 0.00001 2.13712 A18 2.13708 0.00000 0.00000 0.00002 0.00002 2.13710 D1 0.00002 0.00000 0.00000 -0.00003 -0.00003 -0.00001 D2 -3.14158 0.00000 0.00000 -0.00002 -0.00002 3.14159 D3 -3.14159 0.00000 0.00000 -0.00001 -0.00001 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 3.14158 0.00000 0.00000 0.00002 0.00002 -3.14159 D6 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -3.14159 0.00000 0.00000 -0.00001 -0.00001 3.14159 D9 -0.00002 0.00000 0.00000 0.00003 0.00003 0.00001 D10 3.14159 0.00000 0.00000 0.00001 0.00001 -3.14159 D11 3.14158 0.00000 0.00000 0.00002 0.00002 -3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 -3.14158 0.00000 0.00000 -0.00002 -0.00002 3.14158 D14 0.00001 0.00000 0.00000 -0.00002 -0.00002 0.00000 D15 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D16 3.14159 0.00000 0.00000 0.00001 0.00001 -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 0.00001 0.00001 0.00000 D22 3.14159 0.00000 0.00000 0.00001 0.00001 -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 0.000006 0.000015 YES RMS Force 0.000003 0.000010 YES Maximum Displacement 0.000037 0.000060 YES RMS Displacement 0.000013 0.000040 YES Predicted change in Energy=-7.279190D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4052 -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) 1.4052 -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(4,11) 1.5141 -DE/DX = 0.0 ! ! R10 R(5,10) 1.0968 -DE/DX = 0.0 ! ! R11 R(5,11) 1.5141 -DE/DX = 0.0 ! ! R12 R(11,12) 1.2184 -DE/DX = 0.0 ! ! A1 A(2,1,5) 122.1804 -DE/DX = 0.0 ! ! A2 A(2,1,6) 117.4555 -DE/DX = 0.0 ! ! A3 A(5,1,6) 120.3641 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.4147 -DE/DX = 0.0 ! ! A5 A(1,2,7) 119.7929 -DE/DX = 0.0 ! ! A6 A(3,2,7) 119.7924 -DE/DX = 0.0 ! ! A7 A(2,3,4) 122.181 -DE/DX = 0.0 ! ! A8 A(2,3,8) 117.4556 -DE/DX = 0.0 ! ! A9 A(4,3,8) 120.3634 -DE/DX = 0.0 ! ! A10 A(3,4,9) 116.013 -DE/DX = 0.0 ! ! A11 A(3,4,11) 120.0584 -DE/DX = 0.0 ! ! A12 A(9,4,11) 123.9286 -DE/DX = 0.0 ! ! A13 A(1,5,10) 116.0131 -DE/DX = 0.0 ! ! A14 A(1,5,11) 120.0586 -DE/DX = 0.0 ! ! A15 A(10,5,11) 123.9283 -DE/DX = 0.0 ! ! A16 A(4,11,5) 115.1069 -DE/DX = 0.0 ! ! A17 A(4,11,12) 122.4474 -DE/DX = 0.0 ! ! A18 A(5,11,12) 122.4457 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) 0.0011 -DE/DX = 0.0 ! ! D2 D(5,1,2,7) 180.0008 -DE/DX = 0.0 ! ! D3 D(6,1,2,3) 180.0004 -DE/DX = 0.0 ! ! D4 D(6,1,2,7) 0.0 -DE/DX = 0.0 ! ! D5 D(2,1,5,10) -180.0006 -DE/DX = 0.0 ! ! D6 D(2,1,5,11) -0.0004 -DE/DX = 0.0 ! ! D7 D(6,1,5,10) 0.0001 -DE/DX = 0.0 ! ! D8 D(6,1,5,11) 180.0003 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -0.0012 -DE/DX = 0.0 ! ! D10 D(1,2,3,8) -180.0003 -DE/DX = 0.0 ! ! D11 D(7,2,3,4) -180.0009 -DE/DX = 0.0 ! ! D12 D(7,2,3,8) 0.0 -DE/DX = 0.0 ! ! D13 D(2,3,4,9) 180.0007 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) 0.0006 -DE/DX = 0.0 ! ! D15 D(8,3,4,9) -0.0002 -DE/DX = 0.0 ! ! D16 D(8,3,4,11) -180.0003 -DE/DX = 0.0 ! ! D17 D(3,4,11,5) 0.0001 -DE/DX = 0.0 ! ! D18 D(3,4,11,12) 180.0002 -DE/DX = 0.0 ! ! D19 D(9,4,11,5) -180.0001 -DE/DX = 0.0 ! ! D20 D(9,4,11,12) 0.0001 -DE/DX = 0.0 ! ! D21 D(1,5,11,4) -0.0002 -DE/DX = 0.0 ! ! D22 D(1,5,11,12) -180.0003 -DE/DX = 0.0 ! ! D23 D(10,5,11,4) 180.0 -DE/DX = 0.0 ! ! D24 D(10,5,11,12) -0.0001 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.763363 1.877788 0.000074 2 6 0 0.641786 1.882770 0.000530 3 6 0 1.348853 3.097069 -0.000040 4 6 0 0.700621 4.336628 -0.001096 5 6 0 -1.512553 3.059072 -0.000975 6 1 0 -1.265648 0.902638 0.000560 7 1 0 1.187465 0.937475 0.001339 8 1 0 2.444493 3.044327 0.000359 9 1 0 1.351174 5.219677 -0.001477 10 1 0 -2.602590 2.937373 -0.001259 11 5 0 -0.812072 4.401374 -0.001649 12 1 0 -1.421228 5.456613 -0.002570 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.405158 0.000000 3 C 2.438872 1.405156 0.000000 4 C 2.861668 2.454563 1.398825 0.000000 5 C 1.398827 2.454560 2.861658 2.555443 0.000000 6 H 1.096909 2.144520 3.413377 3.957083 2.170523 7 H 2.165622 1.091489 2.165616 3.433840 3.433843 8 H 3.413378 2.144520 1.096909 2.170514 3.957073 9 H 3.954679 3.411477 2.122609 1.096811 3.587359 10 H 2.122612 3.411476 3.954669 3.587356 1.096810 11 B 2.524057 2.908105 2.524046 1.514078 1.514084 12 H 3.638788 4.126547 3.638791 2.399295 2.399280 6 7 8 9 10 6 H 0.000000 7 H 2.453361 0.000000 8 H 4.283921 2.453354 0.000000 9 H 5.048226 4.285330 2.434645 0.000000 10 H 2.434659 4.285338 5.048216 4.565212 0.000000 11 B 3.528016 3.999594 3.528001 2.312844 2.312846 12 H 4.556633 5.218036 4.556636 2.782508 2.782479 11 12 11 B 0.000000 12 H 1.218442 0.000000 Symmetry turned off by external request. Stoichiometry C5H6B(1-) Framework group C1[X(C5H6B)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 5.5097017 5.3411299 2.7120532 1|1| IMPERIAL COLLEGE-CHWS-133|FOpt|RB3LYP|6-31G(d,p)|C5H6B1(1-)|WJ811 |19-Nov-2013|0||# opt=tight b3lyp/6-31g(d,p) nosymm pop=nbo geom=conne ctivity int=ultrafine scf=conver=9||optimisation Boratabenzene||-1,1|C ,-0.76336265,1.87778813,0.0000736|C,0.64178634,1.88277036,0.0005302|C, 1.3488525,3.097069,-0.00004044|C,0.70062133,4.33662766,-0.00109646|C,- 1.51255278,3.05907161,-0.00097462|H,-1.26564843,0.90263773,0.00055989| H,1.18746543,0.93747533,0.00133878|H,2.44449276,3.04432733,0.00035851| H,1.3511737,5.21967656,-0.00147703|H,-2.6025903,2.93737277,-0.00125921 |B,-0.81207174,4.40137427,-0.00164861|H,-1.42122837,5.45661268,-0.0025 7039||Version=EM64W-G09RevD.01|HF=-219.0205229|RMSD=2.402e-010|RMSF=5. 190e-006|Dipole=0.5596613,-0.9695242,0.0008382|Quadrupole=14.8436748,- 32.3249801,17.4813053,5.8015593,-0.0028577,0.0151307|PG=C01 [X(C5H6B1) ]||@ Not by the face shall a man be known, but by the mask. -- Karen Blixen Job cpu time: 0 days 0 hours 0 minutes 56.0 seconds. File lengths (MBytes): RWF= 8 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 19 15:31:15 2013.