Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4892. 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 06-Mar-2015 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\kvm12\3rdYearLabs\KVM_BORATAZINE_NBO.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # b3lyp/6-31g(d,p) pop=nbo geom=connectivity integral=grid=ultrafine s cf=conver=9 ---------------------------------------------------------------------- 1/38=1,57=2/1; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=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; 99/5=1,9=1/99; ----------------- Boratabenzene NBO ----------------- Symbolic Z-matrix: Charge = -1 Multiplicity = 1 C 0. 1.2777 -0.72058 C 0. 1.21943 0.67704 C 0. 0. 1.37521 C 0. -1.21943 0.67704 C 0. -1.2777 -0.72058 H 0. 0. -2.75138 H 0. 2.2826 -1.16012 H 0. 2.14196 1.27045 H 0. 0. 2.4667 H 0. -2.14196 1.27045 H 0. -2.2826 -1.16012 B 0. 0. -1.53294 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.277700 -0.720579 2 6 0 0.000000 1.219430 0.677038 3 6 0 0.000000 0.000000 1.375205 4 6 0 0.000000 -1.219430 0.677038 5 6 0 0.000000 -1.277700 -0.720579 6 1 0 0.000000 0.000000 -2.751383 7 1 0 0.000000 2.282598 -1.160116 8 1 0 0.000000 2.141956 1.270451 9 1 0 0.000000 0.000000 2.466700 10 1 0 0.000000 -2.141956 1.270451 11 1 0 0.000000 -2.282598 -1.160116 12 5 0 0.000000 0.000000 -1.532944 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398831 0.000000 3 C 2.454552 1.405150 0.000000 4 C 2.861641 2.438860 1.405150 0.000000 5 C 2.555400 2.861641 2.454552 1.398831 0.000000 6 H 2.399309 3.638829 4.126588 3.638829 2.399309 7 H 1.096819 2.122607 3.411467 3.954660 3.587327 8 H 2.170516 1.096902 2.144516 3.413364 3.957050 9 H 3.433841 2.165618 1.091495 2.165618 3.433841 10 H 3.957050 3.413364 2.144516 1.096902 2.170516 11 H 3.587327 3.954660 3.411467 2.122607 1.096819 12 B 1.514085 2.524090 2.908149 2.524090 1.514085 6 7 8 9 10 6 H 0.000000 7 H 2.782514 0.000000 8 H 4.556657 2.434633 0.000000 9 H 5.218083 4.285329 2.453362 0.000000 10 H 4.556657 5.048201 4.283912 2.453362 0.000000 11 H 2.782514 4.565196 5.048201 4.285329 2.434633 12 B 1.218439 2.312846 3.528030 3.999644 3.528030 11 12 11 H 0.000000 12 B 2.312846 0.000000 Stoichiometry C5H6B(1-) Framework group C2V[C2(HBCH),SGV(C4H4)] Deg. of freedom 11 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.277700 -0.720579 2 6 0 0.000000 1.219430 0.677038 3 6 0 0.000000 0.000000 1.375205 4 6 0 0.000000 -1.219430 0.677038 5 6 0 0.000000 -1.277700 -0.720579 6 1 0 0.000000 0.000000 -2.751383 7 1 0 0.000000 2.282598 -1.160116 8 1 0 0.000000 2.141956 1.270451 9 1 0 0.000000 0.000000 2.466700 10 1 0 0.000000 -2.141956 1.270451 11 1 0 0.000000 -2.282598 -1.160116 12 5 0 0.000000 0.000000 -1.532944 --------------------------------------------------------------------- Rotational constants (GHZ): 5.5095918 5.3412314 2.7120527 Standard basis: 6-31G(d,p) (6D, 7F) There are 52 symmetry adapted cartesian basis functions of A1 symmetry. There are 12 symmetry adapted cartesian basis functions of A2 symmetry. There are 18 symmetry adapted cartesian basis functions of B1 symmetry. There are 38 symmetry adapted cartesian basis functions of B2 symmetry. There are 52 symmetry adapted basis functions of A1 symmetry. There are 12 symmetry adapted basis functions of A2 symmetry. There are 18 symmetry adapted basis functions of B1 symmetry. There are 38 symmetry adapted basis functions of B2 symmetry. 120 basis functions, 210 primitive gaussians, 120 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 188.3720329614 Hartrees. NAtoms= 12 NActive= 12 NUniq= 8 SFac= 2.25D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 120 RedAO= T EigKep= 1.21D-03 NBF= 52 12 18 38 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 52 12 18 38 ExpMin= 1.27D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A1) (B2) (A1) (B2) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (A1) (B1) (A1) (B2) (A2) (B1) Virtual (A2) (B1) (A1) (B1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B1) (A1) (B2) (B2) (A1) (B1) (A1) (A2) (B2) (A1) (B1) (A2) (B1) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (B2) (A2) (B1) (A1) (A1) (B1) (A2) (A2) (B1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B1) (B2) (A2) (A1) (A1) (B1) (B2) (A2) (A1) (B2) (B1) (A1) (B2) (B1) (B2) (B1) (A2) (A1) (B2) (A1) (B1) (B2) (A2) (A2) (A1) (B2) (B1) (B2) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (A1) (B2) (A1) (B2) (A1) The electronic state of the initial guess is 1-A1. Keep R1 ints in memory in symmetry-blocked form, NReq=33472662. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -219.020522989 A.U. after 14 cycles NFock= 14 Conv=0.76D-09 -V/T= 2.0096 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (A1) (B2) (B2) (A1) (B1) (A1) (B2) (A2) (B1) Virtual (A2) (B1) (A1) (B2) (A1) (B2) (A1) (B1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B1) (A1) (B2) (B1) (A1) (A2) (A1) (B2) (B2) (A1) (B1) (A2) (B1) (A1) (B2) (A1) (B2) (A1) (A1) (A1) (B2) (B2) (A1) (A1) (B2) (B2) (A1) (A2) (B1) (A1) (B1) (A2) (B2) (A2) (B1) (A1) (B2) (A1) (A1) (A1) (B2) (B1) (B2) (A2) (A1) (A1) (B1) (B2) (A2) (A1) (B2) (B1) (A1) (B1) (B2) (B1) (B2) (A2) (A1) (B2) (A1) (B1) (B2) (A2) (A2) (A1) (B1) (B2) (B2) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (A1) (B2) (A1) (B2) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -9.98369 -9.98368 -9.97444 -9.94511 -9.94510 Alpha occ. eigenvalues -- -6.47351 -0.60437 -0.51954 -0.46083 -0.36649 Alpha occ. eigenvalues -- -0.32169 -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 0.41018 0.45221 Alpha virt. eigenvalues -- 0.48963 0.50923 0.51674 0.61209 0.61784 Alpha virt. eigenvalues -- 0.67923 0.69085 0.73807 0.76096 0.78831 Alpha virt. eigenvalues -- 0.80227 0.80420 0.81754 0.82591 0.83737 Alpha virt. eigenvalues -- 0.85613 0.86863 0.93700 0.98931 1.00624 Alpha virt. eigenvalues -- 1.01166 1.03237 1.03480 1.05600 1.11352 Alpha virt. eigenvalues -- 1.13413 1.16334 1.18820 1.26627 1.28280 Alpha virt. eigenvalues -- 1.30647 1.39441 1.39747 1.40914 1.48828 Alpha virt. eigenvalues -- 1.55973 1.58320 1.61784 1.62227 1.63727 Alpha virt. eigenvalues -- 1.75573 1.84652 1.86832 2.00411 2.06991 Alpha virt. eigenvalues -- 2.07254 2.08977 2.11661 2.11758 2.15267 Alpha virt. eigenvalues -- 2.18610 2.20395 2.28187 2.36343 2.45628 Alpha virt. eigenvalues -- 2.48179 2.50354 2.52049 2.53013 2.53653 Alpha virt. eigenvalues -- 2.58796 2.59189 2.60334 2.66648 2.66849 Alpha virt. eigenvalues -- 2.67680 2.73907 2.74838 2.77916 2.81020 Alpha virt. eigenvalues -- 2.88085 2.91980 2.93106 3.13327 3.19472 Alpha virt. eigenvalues -- 3.24201 3.31689 3.41497 3.42256 3.50884 Alpha virt. eigenvalues -- 3.62023 3.66280 3.86815 4.07554 4.38385 Alpha virt. eigenvalues -- 4.41708 4.61103 4.68163 4.95135 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.812612 0.574411 -0.037406 -0.031098 -0.011785 -0.026246 2 C 0.574411 4.860427 0.528388 -0.039742 -0.031098 0.001128 3 C -0.037406 0.528388 4.990312 0.528388 -0.037406 0.001589 4 C -0.031098 -0.039742 0.528388 4.860427 0.574411 0.001128 5 C -0.011785 -0.031098 -0.037406 0.574411 4.812612 -0.026246 6 H -0.026246 0.001128 0.001589 0.001128 -0.026246 0.957627 7 H 0.310660 -0.043544 0.008781 0.000827 0.003115 -0.002386 8 H -0.052680 0.322496 -0.070278 0.007307 0.000212 -0.000189 9 H 0.006201 -0.054930 0.340042 -0.054930 0.006201 0.000012 10 H 0.000212 0.007307 -0.070278 0.322496 -0.052680 -0.000189 11 H 0.003115 0.000827 0.008781 -0.043544 0.310660 -0.002386 12 B 0.559742 -0.017380 -0.078131 -0.017380 0.559742 0.320828 7 8 9 10 11 12 1 C 0.310660 -0.052680 0.006201 0.000212 0.003115 0.559742 2 C -0.043544 0.322496 -0.054930 0.007307 0.000827 -0.017380 3 C 0.008781 -0.070278 0.340042 -0.070278 0.008781 -0.078131 4 C 0.000827 0.007307 -0.054930 0.322496 -0.043544 -0.017380 5 C 0.003115 0.000212 0.006201 -0.052680 0.310660 0.559742 6 H -0.002386 -0.000189 0.000012 -0.000189 -0.002386 0.320828 7 H 0.840728 -0.016107 -0.000283 0.000018 -0.000154 -0.060627 8 H -0.016107 0.836428 -0.009969 -0.000271 0.000018 0.009124 9 H -0.000283 -0.009969 0.803719 -0.009969 -0.000283 0.000675 10 H 0.000018 -0.000271 -0.009969 0.836428 -0.016107 0.009124 11 H -0.000154 0.000018 -0.000283 -0.016107 0.840728 -0.060627 12 B -0.060627 0.009124 0.000675 0.009124 -0.060627 3.844680 Mulliken charges: 1 1 C -0.107738 2 C -0.108290 3 C -0.112780 4 C -0.108290 5 C -0.107738 6 H -0.224671 7 H -0.041029 8 H -0.026091 9 H -0.026485 10 H -0.026091 11 H -0.041029 12 B -0.069769 Sum of Mulliken charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.148766 2 C -0.134382 3 C -0.139265 4 C -0.134382 5 C -0.148766 12 B -0.294439 Electronic spatial extent (au): = 498.8906 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 2.8455 Tot= 2.8455 Quadrupole moment (field-independent basis, Debye-Ang): XX= -41.9731 YY= -43.8550 ZZ= -49.9593 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.2894 YY= 1.4075 ZZ= -4.6969 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 28.3852 XYY= 0.0000 XXY= 0.0000 XXZ= 2.6205 XZZ= 0.0000 YZZ= 0.0000 YYZ= 4.6397 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -47.1655 YYYY= -364.7276 ZZZZ= -431.1237 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -70.9376 XXZZ= -73.2484 YYZZ= -124.8743 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.883720329614D+02 E-N=-8.921758106551D+02 KE= 2.169336453991D+02 Symmetry A1 KE= 1.339790649508D+02 Symmetry A2 KE= 2.150426538586D+00 Symmetry B1 KE= 3.751890992541D+00 Symmetry B2 KE= 7.705226291723D+01 ******************************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: Boratabenzene NBO 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) 1.99901 -9.79382 2 C 1 S Val( 2S) 1.04969 0.00471 3 C 1 S Ryd( 3S) 0.00099 1.34718 4 C 1 S Ryd( 4S) 0.00002 4.55835 5 C 1 px Val( 2p) 1.09417 0.11695 6 C 1 px Ryd( 3p) 0.00078 0.85681 7 C 1 py Val( 2p) 1.28828 0.13841 8 C 1 py Ryd( 3p) 0.00476 1.33840 9 C 1 pz Val( 2p) 1.14511 0.16502 10 C 1 pz Ryd( 3p) 0.00335 1.00761 11 C 1 dxy Ryd( 3d) 0.00006 2.13385 12 C 1 dxz Ryd( 3d) 0.00039 2.16640 13 C 1 dyz Ryd( 3d) 0.00038 2.68994 14 C 1 dx2y2 Ryd( 3d) 0.00046 2.58927 15 C 1 dz2 Ryd( 3d) 0.00060 2.69291 16 C 2 S Cor( 1S) 1.99910 -9.83434 17 C 2 S Val( 2S) 0.94977 0.04281 18 C 2 S Ryd( 3S) 0.00058 1.38073 19 C 2 S Ryd( 4S) 0.00004 4.23445 20 C 2 px Val( 2p) 1.04145 0.10337 21 C 2 px Ryd( 3p) 0.00090 0.81632 22 C 2 py Val( 2p) 1.12958 0.16054 23 C 2 py Ryd( 3p) 0.00524 1.14852 24 C 2 pz Val( 2p) 1.11630 0.16484 25 C 2 pz Ryd( 3p) 0.00454 1.01547 26 C 2 dxy Ryd( 3d) 0.00029 2.11518 27 C 2 dxz Ryd( 3d) 0.00065 2.14750 28 C 2 dyz Ryd( 3d) 0.00097 2.76985 29 C 2 dx2y2 Ryd( 3d) 0.00044 2.56113 30 C 2 dz2 Ryd( 3d) 0.00046 2.64604 31 C 3 S Cor( 1S) 1.99907 -9.82776 32 C 3 S Val( 2S) 0.94717 0.04236 33 C 3 S Ryd( 3S) 0.00059 1.30887 34 C 3 S Ryd( 4S) 0.00004 4.34109 35 C 3 px Val( 2p) 1.14603 0.09998 36 C 3 px Ryd( 3p) 0.00209 0.81846 37 C 3 py Val( 2p) 1.07119 0.16908 38 C 3 py Ryd( 3p) 0.00441 0.88740 39 C 3 pz Val( 2p) 1.16272 0.15613 40 C 3 pz Ryd( 3p) 0.00431 1.31019 41 C 3 dxy Ryd( 3d) 0.00052 2.15627 42 C 3 dxz Ryd( 3d) 0.00016 2.11173 43 C 3 dyz Ryd( 3d) 0.00057 2.64931 44 C 3 dx2y2 Ryd( 3d) 0.00039 2.59855 45 C 3 dz2 Ryd( 3d) 0.00075 2.71931 46 C 4 S Cor( 1S) 1.99910 -9.83434 47 C 4 S Val( 2S) 0.94977 0.04281 48 C 4 S Ryd( 3S) 0.00058 1.38073 49 C 4 S Ryd( 4S) 0.00004 4.23445 50 C 4 px Val( 2p) 1.04145 0.10337 51 C 4 px Ryd( 3p) 0.00090 0.81632 52 C 4 py Val( 2p) 1.12958 0.16054 53 C 4 py Ryd( 3p) 0.00524 1.14852 54 C 4 pz Val( 2p) 1.11630 0.16484 55 C 4 pz Ryd( 3p) 0.00454 1.01547 56 C 4 dxy Ryd( 3d) 0.00029 2.11518 57 C 4 dxz Ryd( 3d) 0.00065 2.14750 58 C 4 dyz Ryd( 3d) 0.00097 2.76985 59 C 4 dx2y2 Ryd( 3d) 0.00044 2.56113 60 C 4 dz2 Ryd( 3d) 0.00046 2.64604 61 C 5 S Cor( 1S) 1.99901 -9.79382 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) 1.09417 0.11695 66 C 5 px Ryd( 3p) 0.00078 0.85681 67 C 5 py Val( 2p) 1.28828 0.13841 68 C 5 py Ryd( 3p) 0.00476 1.33840 69 C 5 pz Val( 2p) 1.14511 0.16502 70 C 5 pz Ryd( 3p) 0.00335 1.00761 71 C 5 dxy Ryd( 3d) 0.00006 2.13385 72 C 5 dxz Ryd( 3d) 0.00039 2.16640 73 C 5 dyz Ryd( 3d) 0.00038 2.68994 74 C 5 dx2y2 Ryd( 3d) 0.00046 2.58927 75 C 5 dz2 Ryd( 3d) 0.00060 2.69291 76 H 6 S Val( 1S) 1.09596 0.20760 77 H 6 S Ryd( 2S) 0.00012 0.93802 78 H 6 px Ryd( 2p) 0.00004 2.43480 79 H 6 py Ryd( 2p) 0.00001 2.60789 80 H 6 pz Ryd( 2p) 0.00037 3.12612 81 H 7 S Val( 1S) 0.81397 0.26586 82 H 7 S Ryd( 2S) 0.00143 0.79840 83 H 7 px Ryd( 2p) 0.00019 2.42944 84 H 7 py Ryd( 2p) 0.00037 3.11525 85 H 7 pz Ryd( 2p) 0.00020 2.75419 86 H 8 S Val( 1S) 0.81838 0.24456 87 H 8 S Ryd( 2S) 0.00197 0.76095 88 H 8 px Ryd( 2p) 0.00017 2.41159 89 H 8 py Ryd( 2p) 0.00033 3.04813 90 H 8 pz Ryd( 2p) 0.00017 2.85328 91 H 9 S Val( 1S) 0.81227 0.24700 92 H 9 S Ryd( 2S) 0.00130 0.75043 93 H 9 px Ryd( 2p) 0.00021 2.41611 94 H 9 py Ryd( 2p) 0.00008 2.71356 95 H 9 pz Ryd( 2p) 0.00040 3.19850 96 H 10 S Val( 1S) 0.81838 0.24456 97 H 10 S Ryd( 2S) 0.00197 0.76095 98 H 10 px Ryd( 2p) 0.00017 2.41159 99 H 10 py Ryd( 2p) 0.00033 3.04813 100 H 10 pz Ryd( 2p) 0.00017 2.85328 101 H 11 S Val( 1S) 0.81397 0.26586 102 H 11 S Ryd( 2S) 0.00143 0.79840 103 H 11 px Ryd( 2p) 0.00019 2.42944 104 H 11 py Ryd( 2p) 0.00037 3.11525 105 H 11 pz Ryd( 2p) 0.00020 2.75419 106 B 12 S Cor( 1S) 1.99906 -6.36926 107 B 12 S Val( 2S) 0.67848 0.28699 108 B 12 S Ryd( 3S) 0.00039 1.20957 109 B 12 S Ryd( 4S) 0.00020 3.14318 110 B 12 px Val( 2p) 0.57054 0.23025 111 B 12 px Ryd( 3p) 0.00183 0.68199 112 B 12 py Val( 2p) 0.69904 0.36600 113 B 12 py Ryd( 3p) 0.00376 0.66673 114 B 12 pz Val( 2p) 0.83941 0.39680 115 B 12 pz Ryd( 3p) 0.00308 0.81573 116 B 12 dxy Ryd( 3d) 0.00022 1.75806 117 B 12 dxz Ryd( 3d) 0.00026 1.72017 118 B 12 dyz Ryd( 3d) 0.00082 2.22913 119 B 12 dx2y2 Ryd( 3d) 0.00036 2.08216 120 B 12 dz2 Ryd( 3d) 0.00067 2.32024 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.58805 1.99901 4.57725 0.01178 6.58805 C 2 -0.25033 1.99910 4.23710 0.01413 6.25033 C 3 -0.34002 1.99907 4.32711 0.01384 6.34002 C 4 -0.25033 1.99910 4.23710 0.01413 6.25033 C 5 -0.58805 1.99901 4.57725 0.01178 6.58805 H 6 -0.09650 0.00000 1.09596 0.00054 1.09650 H 7 0.18385 0.00000 0.81397 0.00218 0.81615 H 8 0.17899 0.00000 0.81838 0.00263 0.82101 H 9 0.18574 0.00000 0.81227 0.00199 0.81426 H 10 0.17899 0.00000 0.81838 0.00263 0.82101 H 11 0.18385 0.00000 0.81397 0.00218 0.81615 B 12 0.20186 1.99906 2.78748 0.01160 4.79814 ======================================================================= * 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( 1.05)2p( 3.53)3p( 0.01) C 2 [core]2S( 0.95)2p( 3.29)3p( 0.01) C 3 [core]2S( 0.95)2p( 3.38)3p( 0.01) C 4 [core]2S( 0.95)2p( 3.29)3p( 0.01) C 5 [core]2S( 1.05)2p( 3.53)3p( 0.01) H 6 1S( 1.10) H 7 1S( 0.81) H 8 1S( 0.82) H 9 1S( 0.81) H 10 1S( 0.82) H 11 1S( 0.81) B 12 [core]2S( 0.68)2p( 2.11)3p( 0.01) 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 39.10625 2.89375 6 12 0 3 3 3 0.49 2(2) 1.90 39.10625 2.89375 6 12 0 3 3 3 0.49 3(1) 1.80 39.10625 2.89375 6 12 0 3 3 3 0.49 4(2) 1.80 39.10625 2.89375 6 12 0 3 3 3 0.49 5(1) 1.70 40.45457 1.54543 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 40.45457 1.54543 6 14 0 1 1 3 0.40 9(1) 1.60 40.45457 1.54543 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 40.45457 1.54543 6 14 0 1 1 3 0.40 13(1) 1.50 40.45457 1.54543 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 40.45457 1.54543 6 14 0 1 1 3 0.40 17(1) 1.70 40.45457 1.54543 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 28.46019 ( 94.867% of 30) ================== ============================ Total Lewis 40.45457 ( 96.320% of 42) ----------------------------------------------------- Valence non-Lewis 1.48620 ( 3.539% of 42) Rydberg non-Lewis 0.05922 ( 0.141% of 42) ================== ============================ Total non-Lewis 1.54543 ( 3.680% of 42) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.98271) BD ( 1) C 1 - C 2 ( 49.23%) 0.7017* C 1 s( 32.51%)p 2.08( 67.45%)d 0.00( 0.05%) 0.0000 0.5698 -0.0200 0.0010 0.0000 0.0000 -0.0028 0.0270 0.8201 0.0353 0.0000 0.0000 0.0006 -0.0020 0.0212 ( 50.77%) 0.7125* C 2 s( 37.60%)p 1.66( 62.37%)d 0.00( 0.03%) -0.0001 0.6131 -0.0079 0.0007 0.0000 0.0000 0.0575 0.0311 -0.7869 -0.0164 0.0000 0.0000 -0.0020 -0.0010 0.0179 2. (1.76874) BD ( 2) C 1 - C 2 ( 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 0.9998 -0.0054 0.0000 0.0000 0.0000 0.0000 -0.0016 0.0185 0.0000 0.0000 0.0000 ( 48.12%) 0.6937* C 2 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 0.0000 0.0000 0.0000 0.9996 -0.0213 0.0000 0.0000 0.0000 0.0000 -0.0031 -0.0171 0.0000 0.0000 0.0000 3. (1.98422) BD ( 1) C 1 - H 7 ( 59.41%) 0.7708* C 1 s( 25.40%)p 2.93( 74.55%)d 0.00( 0.05%) 0.0003 -0.5040 0.0051 0.0025 0.0000 0.0000 -0.7905 0.0002 0.3470 0.0088 0.0000 0.0000 0.0111 0.0178 0.0070 ( 40.59%) 0.6371* H 7 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0005 0.0000 0.0191 -0.0100 4. (1.96998) BD ( 1) C 1 - B 12 ( 66.70%) 0.8167* C 1 s( 42.00%)p 1.38( 57.99%)d 0.00( 0.01%) 0.0000 -0.6479 -0.0159 -0.0012 0.0000 0.0000 0.6117 -0.0293 0.4525 0.0090 0.0000 0.0000 -0.0059 0.0070 0.0007 ( 33.30%) 0.5771* B 12 s( 33.40%)p 1.99( 66.53%)d 0.00( 0.08%) 0.0000 -0.5779 0.0059 -0.0049 0.0000 0.0000 -0.7056 -0.0393 -0.4071 0.0096 0.0000 0.0000 -0.0230 0.0156 0.0005 5. (1.97969) BD ( 1) C 2 - C 3 ( 49.96%) 0.7068* C 2 s( 35.53%)p 1.81( 64.43%)d 0.00( 0.04%) -0.0001 0.5960 -0.0075 0.0006 0.0000 0.0000 -0.6872 -0.0034 0.4135 0.0325 0.0000 0.0000 -0.0146 -0.0133 -0.0016 ( 50.04%) 0.7074* C 3 s( 35.87%)p 1.79( 64.10%)d 0.00( 0.04%) -0.0001 0.5989 -0.0072 0.0010 0.0000 0.0000 0.7062 0.0327 -0.3754 0.0141 0.0000 0.0000 -0.0137 -0.0131 -0.0014 6. (1.98568) BD ( 1) C 2 - H 8 ( 59.32%) 0.7702* C 2 s( 26.85%)p 2.72( 73.10%)d 0.00( 0.05%) -0.0003 0.5180 0.0134 -0.0012 0.0000 0.0000 0.7230 -0.0089 0.4562 -0.0100 0.0000 0.0000 0.0177 -0.0131 -0.0005 ( 40.68%) 0.6378* H 8 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0026 0.0000 -0.0187 -0.0116 7. (1.97969) BD ( 1) C 3 - C 4 ( 50.04%) 0.7074* C 3 s( 35.87%)p 1.79( 64.10%)d 0.00( 0.04%) -0.0001 0.5989 -0.0072 0.0010 0.0000 0.0000 -0.7062 -0.0327 -0.3754 0.0141 0.0000 0.0000 0.0137 -0.0131 -0.0014 ( 49.96%) 0.7068* C 4 s( 35.53%)p 1.81( 64.43%)d 0.00( 0.04%) -0.0001 0.5960 -0.0075 0.0006 0.0000 0.0000 0.6872 0.0034 0.4135 0.0325 0.0000 0.0000 0.0146 -0.0133 -0.0016 8. (1.98505) BD ( 1) C 3 - H 9 ( 59.44%) 0.7710* C 3 s( 28.24%)p 2.54( 71.72%)d 0.00( 0.04%) -0.0004 0.5312 0.0116 -0.0020 0.0000 0.0000 0.0000 0.0000 0.8468 -0.0076 0.0000 0.0000 0.0000 -0.0006 0.0210 ( 40.56%) 0.6368* H 9 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0011 0.0000 0.0000 -0.0217 9. (1.98271) BD ( 1) C 4 - C 5 ( 50.77%) 0.7125* C 4 s( 37.60%)p 1.66( 62.37%)d 0.00( 0.03%) -0.0001 0.6131 -0.0079 0.0007 0.0000 0.0000 -0.0575 -0.0311 -0.7869 -0.0164 0.0000 0.0000 0.0020 -0.0010 0.0179 ( 49.23%) 0.7017* C 5 s( 32.51%)p 2.08( 67.45%)d 0.00( 0.05%) 0.0000 0.5698 -0.0200 0.0010 0.0000 0.0000 0.0028 -0.0270 0.8201 0.0353 0.0000 0.0000 -0.0006 -0.0020 0.0212 10. (1.76874) BD ( 2) C 4 - C 5 ( 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 0.9996 -0.0213 0.0000 0.0000 0.0000 0.0000 0.0031 -0.0171 0.0000 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 0.9998 -0.0054 0.0000 0.0000 0.0000 0.0000 0.0016 0.0185 0.0000 0.0000 0.0000 11. (1.98568) BD ( 1) C 4 - H 10 ( 59.32%) 0.7702* C 4 s( 26.85%)p 2.72( 73.10%)d 0.00( 0.05%) 0.0003 -0.5180 -0.0134 0.0012 0.0000 0.0000 0.7230 -0.0089 -0.4562 0.0100 0.0000 0.0000 0.0177 0.0131 0.0005 ( 40.68%) 0.6378* H 10 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0026 0.0000 -0.0187 0.0116 12. (1.98422) BD ( 1) C 5 - H 11 ( 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 0.0000 0.0000 0.7905 -0.0002 0.3470 0.0088 0.0000 0.0000 -0.0111 0.0178 0.0070 ( 40.59%) 0.6371* H 11 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0005 0.0000 -0.0191 -0.0100 13. (1.96998) BD ( 1) C 5 - B 12 ( 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 0.0000 0.0000 0.6117 -0.0293 -0.4525 -0.0090 0.0000 0.0000 -0.0059 -0.0070 -0.0007 ( 33.30%) 0.5771* B 12 s( 33.40%)p 1.99( 66.53%)d 0.00( 0.08%) 0.0000 0.5779 -0.0059 0.0049 0.0000 0.0000 -0.7056 -0.0393 0.4071 -0.0096 0.0000 0.0000 -0.0230 -0.0156 -0.0005 14. (1.98608) BD ( 1) H 6 - B 12 ( 55.09%) 0.7422* H 6 s( 99.97%)p 0.00( 0.03%) 0.9998 0.0001 0.0000 0.0000 0.0180 ( 44.91%) 0.6702* B 12 s( 33.17%)p 2.01( 66.78%)d 0.00( 0.06%) -0.0005 0.5758 0.0069 -0.0060 0.0000 0.0000 0.0000 0.0000 -0.8172 0.0016 0.0000 0.0000 0.0000 0.0016 0.0237 15. (1.99902) CR ( 1) C 1 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0003 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 16. (1.99910) CR ( 1) C 2 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 0.0000 0.0000 0.0000 0.0000 0.0002 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 17. (1.99907) CR ( 1) C 3 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 18. (1.99910) CR ( 1) C 4 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 0.0000 0.0000 0.0000 0.0000 -0.0002 0.0000 0.0001 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 0.0000 0.0000 -0.0003 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 20. (1.99907) CR ( 1) B 12 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 21. (1.14703) LP ( 1) C 3 s( 0.00%)p 1.00( 99.99%)d 0.00( 0.01%) 0.0000 0.0000 0.0000 0.0000 0.9996 -0.0282 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0088 0.0000 0.0000 0.0000 22. (0.57241) LP*( 1) B 12 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.9984 -0.0535 0.0000 0.0000 0.0000 0.0000 0.0000 0.0199 0.0000 0.0000 0.0000 23. (0.00345) RY*( 1) C 1 s( 0.47%)p99.99( 94.05%)d11.55( 5.48%) 0.0000 -0.0331 0.0603 0.0029 0.0000 0.0000 0.0221 0.9659 -0.0123 0.0834 0.0000 0.0000 0.2204 0.0522 0.0587 24. (0.00206) RY*( 2) C 1 s( 1.84%)p51.82( 95.26%)d 1.58( 2.90%) 0.0000 0.0086 0.1319 -0.0302 0.0000 0.0000 0.0033 0.0502 0.0342 -0.9741 0.0000 0.0000 0.0599 0.0842 0.1354 25. (0.00089) RY*( 3) C 1 s( 0.00%)p 1.00( 70.10%)d 0.43( 29.90%) 0.0000 0.0000 0.0000 0.0000 -0.0052 0.8373 0.0000 0.0000 0.0000 0.0000 0.1117 0.5352 0.0000 0.0000 0.0000 26. (0.00017) RY*( 4) C 1 s( 88.54%)p 0.01( 0.65%)d 0.12( 10.81%) 0.0000 0.0008 0.9311 -0.1358 0.0000 0.0000 0.0073 -0.0032 0.0233 0.0768 0.0000 0.0000 -0.1678 -0.2188 -0.1791 27. (0.00006) RY*( 5) C 1 s( 0.00%)p 1.00( 15.93%)d 5.28( 84.07%) 28. (0.00006) RY*( 6) C 1 s( 1.03%)p 1.46( 1.50%)d94.78( 97.47%) 29. (0.00001) RY*( 7) C 1 s( 3.50%)p 0.32( 1.13%)d27.24( 95.37%) 30. (0.00001) RY*( 8) C 1 s( 4.94%)p 1.49( 7.38%)d17.74( 87.68%) 31. (0.00000) RY*( 9) C 1 s( 0.00%)p 1.00( 14.00%)d 6.14( 86.00%) 32. (0.00001) RY*(10) C 1 s( 99.76%)p 0.00( 0.04%)d 0.00( 0.19%) 33. (0.00520) RY*( 1) C 2 s( 0.03%)p99.99( 91.92%)d99.99( 8.05%) 0.0000 0.0120 -0.0070 -0.0079 0.0000 0.0000 -0.0191 -0.8879 -0.0212 -0.3606 0.0000 0.0000 0.2690 -0.0752 -0.0500 34. (0.00313) RY*( 2) C 2 s( 0.18%)p99.99( 97.82%)d11.39( 2.01%) 0.0000 0.0009 0.0408 -0.0098 0.0000 0.0000 0.0252 -0.3690 -0.0292 0.9168 0.0000 0.0000 0.0512 0.0682 0.1132 35. (0.00098) RY*( 3) C 2 s( 0.00%)p 1.00( 2.51%)d38.82( 97.49%) 0.0000 0.0000 0.0000 0.0000 0.0166 0.1576 0.0000 0.0000 0.0000 0.0000 -0.4825 0.8614 0.0000 0.0000 0.0000 36. (0.00045) RY*( 4) C 2 s( 0.00%)p 1.00( 87.11%)d 0.15( 12.89%) 0.0000 0.0000 0.0000 0.0000 0.0143 0.9332 0.0000 0.0000 0.0000 0.0000 -0.2120 -0.2898 0.0000 0.0000 0.0000 37. (0.00030) RY*( 5) C 2 s( 86.27%)p 0.01( 1.01%)d 0.15( 12.72%) 0.0000 0.0021 0.9226 0.1071 0.0000 0.0000 -0.0215 0.0856 -0.0025 -0.0485 0.0000 0.0000 0.3035 0.1232 0.1412 38. (0.00013) RY*( 6) C 2 s( 11.09%)p 0.19( 2.09%)d 7.83( 86.82%) 0.0000 0.0034 0.3302 0.0427 0.0000 0.0000 0.0101 -0.1203 -0.0206 0.0766 0.0000 0.0000 -0.5094 -0.3308 -0.7066 39. (0.00005) RY*( 7) C 2 s( 64.79%)p 0.00( 0.02%)d 0.54( 35.19%) 40. (0.00001) RY*( 8) C 2 s( 12.72%)p 0.40( 5.05%)d 6.47( 82.24%) 41. (0.00001) RY*( 9) C 2 s( 24.95%)p 0.09( 2.19%)d 2.92( 72.85%) 42. (0.00000) RY*(10) C 2 s( 0.00%)p 1.00( 10.41%)d 8.60( 89.59%) 43. (0.00435) RY*( 1) C 3 s( 0.02%)p99.99( 93.02%)d99.99( 6.97%) 0.0000 0.0118 -0.0027 0.0033 0.0000 0.0000 0.0000 0.0000 -0.0219 -0.9642 0.0000 0.0000 0.0000 0.1018 0.2435 44. (0.00250) RY*( 2) C 3 s( 0.00%)p 1.00( 97.79%)d 0.02( 2.21%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0429 0.9880 0.0000 0.0000 0.0000 0.0000 0.1487 0.0000 0.0000 45. (0.00126) RY*( 3) C 3 s( 0.00%)p 1.00( 93.96%)d 0.06( 6.04%) 0.0000 0.0000 0.0000 0.0000 0.0252 0.9690 0.0000 0.0000 0.0000 0.0000 0.0000 -0.2457 0.0000 0.0000 0.0000 46. (0.00052) RY*( 4) C 3 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 1.0000 0.0000 0.0000 0.0000 0.0000 47. (0.00036) RY*( 5) C 3 s( 98.75%)p 0.00( 0.10%)d 0.01( 1.15%) 0.0000 0.0014 0.9864 0.1203 0.0000 0.0000 0.0000 0.0000 -0.0165 0.0268 0.0000 0.0000 0.0000 0.0209 0.1052 48. (0.00012) RY*( 6) C 3 s( 0.00%)p 1.00( 2.25%)d43.47( 97.75%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0261 -0.1477 0.0000 0.0000 0.0000 0.0000 0.9887 0.0000 0.0000 49. (0.00005) RY*( 7) C 3 s( 58.54%)p 0.00( 0.07%)d 0.71( 41.39%) 50. (0.00001) RY*( 8) C 3 s( 39.83%)p 0.02( 0.62%)d 1.49( 59.55%) 51. (0.00000) RY*( 9) C 3 s( 0.00%)p 1.00( 6.05%)d15.54( 93.95%) 52. (0.00001) RY*(10) C 3 s( 2.89%)p 2.16( 6.24%)d31.48( 90.87%) 53. (0.00520) RY*( 1) C 4 s( 0.03%)p99.99( 91.92%)d99.99( 8.05%) 0.0000 0.0120 -0.0070 -0.0079 0.0000 0.0000 0.0191 0.8879 -0.0212 -0.3606 0.0000 0.0000 -0.2690 -0.0752 -0.0500 54. (0.00313) RY*( 2) C 4 s( 0.18%)p99.99( 97.82%)d11.39( 2.01%) 0.0000 0.0009 0.0408 -0.0098 0.0000 0.0000 -0.0252 0.3690 -0.0292 0.9168 0.0000 0.0000 -0.0512 0.0682 0.1132 55. (0.00098) RY*( 3) C 4 s( 0.00%)p 1.00( 2.51%)d38.82( 97.49%) 0.0000 0.0000 0.0000 0.0000 0.0166 0.1576 0.0000 0.0000 0.0000 0.0000 0.4825 0.8614 0.0000 0.0000 0.0000 56. (0.00045) RY*( 4) C 4 s( 0.00%)p 1.00( 87.11%)d 0.15( 12.89%) 0.0000 0.0000 0.0000 0.0000 0.0143 0.9332 0.0000 0.0000 0.0000 0.0000 0.2120 -0.2898 0.0000 0.0000 0.0000 57. (0.00030) RY*( 5) C 4 s( 86.27%)p 0.01( 1.01%)d 0.15( 12.72%) 0.0000 0.0021 0.9226 0.1071 0.0000 0.0000 0.0215 -0.0856 -0.0025 -0.0485 0.0000 0.0000 -0.3035 0.1232 0.1412 58. (0.00013) RY*( 6) C 4 s( 11.09%)p 0.19( 2.09%)d 7.83( 86.82%) 0.0000 0.0034 0.3302 0.0427 0.0000 0.0000 -0.0101 0.1203 -0.0206 0.0766 0.0000 0.0000 0.5094 -0.3308 -0.7066 59. (0.00005) RY*( 7) C 4 s( 64.79%)p 0.00( 0.02%)d 0.54( 35.19%) 60. (0.00001) RY*( 8) C 4 s( 12.72%)p 0.40( 5.05%)d 6.47( 82.24%) 61. (0.00001) RY*( 9) C 4 s( 24.95%)p 0.09( 2.19%)d 2.92( 72.85%) 62. (0.00000) RY*(10) C 4 s( 0.00%)p 1.00( 10.41%)d 8.60( 89.59%) 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 0.0000 0.0000 -0.0221 -0.9659 -0.0123 0.0834 0.0000 0.0000 -0.2204 0.0522 0.0587 64. (0.00206) RY*( 2) C 5 s( 1.84%)p51.82( 95.26%)d 1.58( 2.90%) 0.0000 0.0086 0.1319 -0.0302 0.0000 0.0000 -0.0033 -0.0502 0.0342 -0.9741 0.0000 0.0000 -0.0599 0.0842 0.1354 65. (0.00089) RY*( 3) C 5 s( 0.00%)p 1.00( 70.10%)d 0.43( 29.90%) 0.0000 0.0000 0.0000 0.0000 -0.0052 0.8373 0.0000 0.0000 0.0000 0.0000 -0.1117 0.5352 0.0000 0.0000 0.0000 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 -0.1358 0.0000 0.0000 -0.0073 0.0032 0.0233 0.0768 0.0000 0.0000 0.1678 -0.2188 -0.1791 67. (0.00006) RY*( 5) C 5 s( 0.00%)p 1.00( 15.93%)d 5.28( 84.07%) 68. (0.00006) RY*( 6) C 5 s( 1.03%)p 1.46( 1.50%)d94.78( 97.47%) 69. (0.00001) RY*( 7) C 5 s( 3.50%)p 0.32( 1.13%)d27.24( 95.37%) 70. (0.00001) RY*( 8) C 5 s( 4.94%)p 1.49( 7.38%)d17.74( 87.68%) 71. (0.00000) RY*( 9) C 5 s( 0.00%)p 1.00( 14.00%)d 6.14( 86.00%) 72. (0.00001) RY*(10) C 5 s( 99.76%)p 0.00( 0.04%)d 0.00( 0.19%) 73. (0.00012) RY*( 1) H 6 s( 99.90%)p 0.00( 0.10%) -0.0007 0.9995 0.0000 0.0000 0.0311 74. (0.00004) RY*( 2) H 6 s( 0.00%)p 1.00(100.00%) 75. (0.00001) RY*( 3) H 6 s( 0.00%)p 1.00(100.00%) 76. (0.00001) RY*( 4) H 6 s( 0.13%)p99.99( 99.87%) 77. (0.00144) RY*( 1) H 7 s( 99.27%)p 0.01( 0.73%) -0.0017 0.9963 0.0000 -0.0794 -0.0321 78. (0.00019) RY*( 2) H 7 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 1.0000 0.0000 0.0000 79. (0.00016) RY*( 3) H 7 s( 0.45%)p99.99( 99.55%) 0.0006 0.0668 0.0000 0.4857 0.8716 80. (0.00001) RY*( 4) H 7 s( 0.33%)p99.99( 99.67%) 81. (0.00198) RY*( 1) H 8 s( 99.98%)p 0.00( 0.02%) -0.0029 0.9999 0.0000 -0.0035 -0.0149 82. (0.00017) RY*( 2) H 8 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 1.0000 0.0000 0.0000 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. (0.00131) RY*( 1) H 9 s( 99.96%)p 0.00( 0.04%) -0.0015 0.9998 0.0000 0.0000 -0.0207 86. (0.00021) RY*( 2) H 9 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 1.0000 0.0000 0.0000 87. (0.00008) RY*( 3) H 9 s( 0.00%)p 1.00(100.00%) 88. (0.00001) RY*( 4) H 9 s( 0.09%)p99.99( 99.91%) 89. (0.00198) RY*( 1) H 10 s( 99.98%)p 0.00( 0.02%) -0.0029 0.9999 0.0000 0.0035 -0.0149 90. (0.00017) RY*( 2) H 10 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 1.0000 0.0000 0.0000 91. (0.00007) RY*( 3) H 10 s( 0.01%)p99.99( 99.99%) 92. (0.00001) RY*( 4) H 10 s( 0.06%)p99.99( 99.94%) 93. (0.00144) RY*( 1) H 11 s( 99.27%)p 0.01( 0.73%) -0.0017 0.9963 0.0000 0.0794 -0.0321 94. (0.00019) RY*( 2) H 11 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 1.0000 0.0000 0.0000 95. (0.00016) RY*( 3) H 11 s( 0.45%)p99.99( 99.55%) 0.0006 0.0668 0.0000 -0.4857 0.8716 96. (0.00001) RY*( 4) H 11 s( 0.33%)p99.99( 99.67%) 97. (0.00330) RY*( 1) B 12 s( 3.33%)p27.21( 90.56%)d 1.84( 6.11%) 0.0000 -0.0078 0.1737 0.0553 0.0000 0.0000 0.0000 0.0000 -0.0132 -0.9515 0.0000 0.0000 0.0000 -0.0898 -0.2303 98. (0.00207) RY*( 2) B 12 s( 0.00%)p 1.00( 99.64%)d 0.00( 0.36%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0536 0.9968 0.0000 0.0000 0.0000 0.0000 -0.0599 0.0000 0.0000 99. (0.00025) RY*( 3) B 12 s( 93.38%)p 0.02( 1.65%)d 0.05( 4.97%) 0.0000 0.0027 0.9121 0.3191 0.0000 0.0000 0.0000 0.0000 0.0132 0.1278 0.0000 0.0000 0.0000 0.1152 0.1908 100. (0.00022) RY*( 4) B 12 s( 0.00%)p 1.00( 85.74%)d 0.17( 14.26%) 0.0000 0.0000 0.0000 0.0000 0.0421 0.9250 0.0000 0.0000 0.0000 0.0000 0.0000 0.3777 0.0000 0.0000 0.0000 101. (0.00022) RY*( 5) B 12 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 1.0000 0.0000 0.0000 0.0000 0.0000 102. (0.00013) RY*( 6) B 12 s( 94.11%)p 0.00( 0.02%)d 0.06( 5.87%) 0.0000 0.0025 -0.3179 0.9165 0.0000 0.0000 0.0000 0.0000 -0.0113 0.0103 0.0000 0.0000 0.0000 0.1985 -0.1388 103. (0.00008) RY*( 7) B 12 s( 0.00%)p 1.00( 0.47%)d99.99( 99.53%) 104. (0.00001) RY*( 8) B 12 s( 4.91%)p 0.25( 1.24%)d19.12( 93.85%) 105. (0.00001) RY*( 9) B 12 s( 4.31%)p 1.53( 6.59%)d20.69( 89.10%) 106. (0.00000) RY*(10) B 12 s( 0.00%)p 1.00( 14.30%)d 5.99( 85.70%) 107. (0.01821) BD*( 1) C 1 - C 2 ( 50.77%) 0.7125* C 1 s( 32.51%)p 2.08( 67.45%)d 0.00( 0.05%) 0.0000 0.5698 -0.0200 0.0010 0.0000 0.0000 -0.0028 0.0270 0.8201 0.0353 0.0000 0.0000 0.0006 -0.0020 0.0212 ( 49.23%) -0.7017* C 2 s( 37.60%)p 1.66( 62.37%)d 0.00( 0.03%) -0.0001 0.6131 -0.0079 0.0007 0.0000 0.0000 0.0575 0.0311 -0.7869 -0.0164 0.0000 0.0000 -0.0020 -0.0010 0.0179 108. (0.36758) BD*( 2) C 1 - C 2 ( 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 -0.9998 0.0054 0.0000 0.0000 0.0000 0.0000 0.0016 -0.0185 0.0000 0.0000 0.0000 ( 51.88%) -0.7202* C 2 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 0.0000 0.0000 0.0000 -0.9996 0.0213 0.0000 0.0000 0.0000 0.0000 0.0031 0.0171 0.0000 0.0000 0.0000 109. (0.01519) BD*( 1) C 1 - H 7 ( 40.59%) 0.6371* C 1 s( 25.40%)p 2.93( 74.55%)d 0.00( 0.05%) -0.0003 0.5040 -0.0051 -0.0025 0.0000 0.0000 0.7905 -0.0002 -0.3470 -0.0088 0.0000 0.0000 -0.0111 -0.0178 -0.0070 ( 59.41%) -0.7708* H 7 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0005 0.0000 -0.0191 0.0100 110. (0.01031) BD*( 1) C 1 - B 12 ( 33.30%) 0.5771* C 1 s( 42.00%)p 1.38( 57.99%)d 0.00( 0.01%) 0.0000 0.6479 0.0159 0.0012 0.0000 0.0000 -0.6117 0.0293 -0.4525 -0.0090 0.0000 0.0000 0.0059 -0.0070 -0.0007 ( 66.70%) -0.8167* B 12 s( 33.40%)p 1.99( 66.53%)d 0.00( 0.08%) 0.0000 0.5779 -0.0059 0.0049 0.0000 0.0000 0.7056 0.0393 0.4071 -0.0096 0.0000 0.0000 0.0230 -0.0156 -0.0005 111. (0.01838) BD*( 1) C 2 - C 3 ( 50.04%) 0.7074* C 2 s( 35.53%)p 1.81( 64.43%)d 0.00( 0.04%) -0.0001 0.5960 -0.0075 0.0006 0.0000 0.0000 -0.6872 -0.0034 0.4135 0.0325 0.0000 0.0000 -0.0146 -0.0133 -0.0016 ( 49.96%) -0.7068* C 3 s( 35.87%)p 1.79( 64.10%)d 0.00( 0.04%) -0.0001 0.5989 -0.0072 0.0010 0.0000 0.0000 0.7062 0.0327 -0.3754 0.0141 0.0000 0.0000 -0.0137 -0.0131 -0.0014 112. (0.01842) BD*( 1) C 2 - H 8 ( 40.68%) 0.6378* C 2 s( 26.85%)p 2.72( 73.10%)d 0.00( 0.05%) 0.0003 -0.5180 -0.0134 0.0012 0.0000 0.0000 -0.7230 0.0089 -0.4562 0.0100 0.0000 0.0000 -0.0177 0.0131 0.0005 ( 59.32%) -0.7702* H 8 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0026 0.0000 0.0187 0.0116 113. (0.01838) BD*( 1) C 3 - C 4 ( 49.96%) 0.7068* C 3 s( 35.87%)p 1.79( 64.10%)d 0.00( 0.04%) 0.0001 -0.5989 0.0072 -0.0010 0.0000 0.0000 0.7062 0.0327 0.3754 -0.0141 0.0000 0.0000 -0.0137 0.0131 0.0014 ( 50.04%) -0.7074* C 4 s( 35.53%)p 1.81( 64.43%)d 0.00( 0.04%) 0.0001 -0.5960 0.0075 -0.0006 0.0000 0.0000 -0.6872 -0.0034 -0.4135 -0.0325 0.0000 0.0000 -0.0146 0.0133 0.0016 114. (0.01273) BD*( 1) C 3 - H 9 ( 40.56%) 0.6368* C 3 s( 28.24%)p 2.54( 71.72%)d 0.00( 0.04%) 0.0004 -0.5312 -0.0116 0.0020 0.0000 0.0000 0.0000 0.0000 -0.8468 0.0076 0.0000 0.0000 0.0000 0.0006 -0.0210 ( 59.44%) -0.7710* H 9 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0011 0.0000 0.0000 0.0217 115. (0.01821) BD*( 1) C 4 - C 5 ( 49.23%) 0.7017* C 4 s( 37.60%)p 1.66( 62.37%)d 0.00( 0.03%) 0.0001 -0.6131 0.0079 -0.0007 0.0000 0.0000 0.0575 0.0311 0.7869 0.0164 0.0000 0.0000 -0.0020 0.0010 -0.0179 ( 50.77%) -0.7125* C 5 s( 32.51%)p 2.08( 67.45%)d 0.00( 0.05%) 0.0000 -0.5698 0.0200 -0.0010 0.0000 0.0000 -0.0028 0.0270 -0.8201 -0.0353 0.0000 0.0000 0.0006 0.0020 -0.0212 116. (0.36758) BD*( 2) C 4 - C 5 ( 51.88%) 0.7202* C 4 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 0.0000 0.0000 0.0000 0.9996 -0.0213 0.0000 0.0000 0.0000 0.0000 0.0031 -0.0171 0.0000 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 0.9998 -0.0054 0.0000 0.0000 0.0000 0.0000 0.0016 0.0185 0.0000 0.0000 0.0000 117. (0.01842) BD*( 1) C 4 - H 10 ( 40.68%) 0.6378* C 4 s( 26.85%)p 2.72( 73.10%)d 0.00( 0.05%) -0.0003 0.5180 0.0134 -0.0012 0.0000 0.0000 -0.7230 0.0089 0.4562 -0.0100 0.0000 0.0000 -0.0177 -0.0131 -0.0005 ( 59.32%) -0.7702* H 10 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0026 0.0000 0.0187 -0.0116 118. (0.01519) BD*( 1) C 5 - H 11 ( 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 0.0000 0.0000 -0.7905 0.0002 -0.3470 -0.0088 0.0000 0.0000 0.0111 -0.0178 -0.0070 ( 59.41%) -0.7708* H 11 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0005 0.0000 0.0191 0.0100 119. (0.01031) BD*( 1) C 5 - B 12 ( 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 0.0000 0.0000 -0.6117 0.0293 0.4525 0.0090 0.0000 0.0000 0.0059 0.0070 0.0007 ( 66.70%) -0.8167* B 12 s( 33.40%)p 1.99( 66.53%)d 0.00( 0.08%) 0.0000 -0.5779 0.0059 -0.0049 0.0000 0.0000 0.7056 0.0393 -0.4071 0.0096 0.0000 0.0000 0.0230 0.0156 0.0005 120. (0.00489) BD*( 1) H 6 - B 12 ( 44.91%) 0.6702* H 6 s( 99.97%)p 0.00( 0.03%) -0.9998 -0.0001 0.0000 0.0000 -0.0180 ( 55.09%) -0.7422* B 12 s( 33.17%)p 2.01( 66.78%)d 0.00( 0.06%) 0.0005 -0.5758 -0.0069 0.0060 0.0000 0.0000 0.0000 0.0000 0.8172 -0.0016 0.0000 0.0000 0.0000 -0.0016 -0.0237 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 2.4 270.0 1.6 90.0 4.0 173.7 90.0 3.9 2. BD ( 2) C 1 - C 2 2.4 270.0 90.0 0.0 90.0 90.0 0.0 90.0 4. BD ( 1) C 1 - B 12 122.4 270.0 128.4 270.0 5.9 61.9 90.0 4.4 5. BD ( 1) C 2 - C 3 60.2 270.0 57.1 270.0 3.1 116.1 90.0 3.7 7. BD ( 1) C 3 - C 4 119.8 270.0 116.1 270.0 3.7 57.1 90.0 3.1 9. BD ( 1) C 4 - C 5 177.6 270.0 173.7 270.0 3.9 1.6 270.0 4.0 10. BD ( 2) C 4 - C 5 177.6 270.0 90.0 0.0 90.0 90.0 0.0 90.0 13. BD ( 1) C 5 - B 12 122.4 90.0 128.4 90.0 5.9 61.9 270.0 4.4 21. LP ( 1) C 3 -- -- 90.0 0.0 -- -- -- -- 22. LP*( 1) B 12 -- -- 90.0 0.0 -- -- -- -- 108. BD*( 2) C 1 - C 2 2.4 270.0 90.0 0.0 90.0 90.0 0.0 90.0 116. BD*( 2) C 4 - C 5 177.6 270.0 90.0 0.0 90.0 90.0 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 / 43. RY*( 1) C 3 0.63 1.92 0.031 1. BD ( 1) C 1 - C 2 / 44. RY*( 2) C 3 1.30 1.38 0.038 1. BD ( 1) C 1 - C 2 / 98. RY*( 2) B 12 0.81 1.11 0.027 1. BD ( 1) C 1 - C 2 /109. BD*( 1) C 1 - H 7 0.89 1.12 0.028 1. BD ( 1) C 1 - C 2 /110. BD*( 1) C 1 - B 12 3.47 1.21 0.058 1. BD ( 1) C 1 - C 2 /111. BD*( 1) C 2 - C 3 3.32 1.25 0.057 1. BD ( 1) C 1 - C 2 /112. BD*( 1) C 2 - H 8 1.32 1.11 0.034 1. BD ( 1) C 1 - C 2 /114. BD*( 1) C 3 - H 9 2.33 1.11 0.045 1. BD ( 1) C 1 - C 2 /120. BD*( 1) H 6 - B 12 1.12 1.16 0.032 2. BD ( 2) C 1 - C 2 / 21. LP ( 1) C 3 37.19 0.13 0.083 2. BD ( 2) C 1 - C 2 / 22. LP*( 1) B 12 24.26 0.25 0.077 2. BD ( 2) C 1 - C 2 / 45. RY*( 3) C 3 1.40 0.91 0.034 2. BD ( 2) C 1 - C 2 /100. RY*( 4) B 12 0.87 0.85 0.026 2. BD ( 2) C 1 - C 2 /108. BD*( 2) C 1 - C 2 0.70 0.28 0.013 3. BD ( 1) C 1 - H 7 / 33. RY*( 1) C 2 1.07 1.71 0.038 3. BD ( 1) C 1 - H 7 / 97. RY*( 1) B 12 0.54 1.20 0.023 3. BD ( 1) C 1 - H 7 /107. BD*( 1) C 1 - C 2 0.51 1.09 0.021 3. BD ( 1) C 1 - H 7 /110. BD*( 1) C 1 - B 12 1.32 1.03 0.033 3. BD ( 1) C 1 - H 7 /111. BD*( 1) C 2 - C 3 4.47 1.07 0.062 3. BD ( 1) C 1 - H 7 /119. BD*( 1) C 5 - B 12 0.94 1.03 0.028 4. BD ( 1) C 1 - B 12 / 33. RY*( 1) C 2 1.20 1.74 0.041 4. BD ( 1) C 1 - B 12 / 34. RY*( 2) C 2 1.20 1.25 0.035 4. BD ( 1) C 1 - B 12 / 64. RY*( 2) C 5 0.83 1.39 0.031 4. BD ( 1) C 1 - B 12 / 77. RY*( 1) H 7 0.86 1.15 0.028 4. BD ( 1) C 1 - B 12 /107. BD*( 1) C 1 - C 2 4.65 1.12 0.065 4. BD ( 1) C 1 - B 12 /109. BD*( 1) C 1 - H 7 1.94 0.98 0.039 4. BD ( 1) C 1 - B 12 /112. BD*( 1) C 2 - H 8 4.26 0.96 0.057 4. BD ( 1) C 1 - B 12 /118. BD*( 1) C 5 - H 11 3.12 0.98 0.049 4. BD ( 1) C 1 - B 12 /119. BD*( 1) C 5 - B 12 0.57 1.06 0.022 5. BD ( 1) C 2 - C 3 / 23. RY*( 1) C 1 1.40 1.94 0.047 5. BD ( 1) C 2 - C 3 / 54. RY*( 2) C 4 1.77 1.40 0.045 5. BD ( 1) C 2 - C 3 /107. BD*( 1) C 1 - C 2 3.21 1.27 0.057 5. BD ( 1) C 2 - C 3 /109. BD*( 1) C 1 - H 7 1.97 1.13 0.042 5. BD ( 1) C 2 - C 3 /112. BD*( 1) C 2 - H 8 0.88 1.11 0.028 5. BD ( 1) C 2 - C 3 /113. BD*( 1) C 3 - C 4 2.90 1.25 0.054 5. BD ( 1) C 2 - C 3 /114. BD*( 1) C 3 - H 9 1.18 1.12 0.032 5. BD ( 1) C 2 - C 3 /117. BD*( 1) C 4 - H 10 2.23 1.11 0.044 6. BD ( 1) C 2 - H 8 / 23. RY*( 1) C 1 0.90 1.78 0.036 6. BD ( 1) C 2 - H 8 / 43. RY*( 1) C 3 1.04 1.77 0.038 6. BD ( 1) C 2 - H 8 /107. BD*( 1) C 1 - C 2 0.60 1.12 0.023 6. BD ( 1) C 2 - H 8 /110. BD*( 1) C 1 - B 12 2.75 1.06 0.048 6. BD ( 1) C 2 - H 8 /113. BD*( 1) C 3 - C 4 3.68 1.09 0.057 7. BD ( 1) C 3 - C 4 / 34. RY*( 2) C 2 1.77 1.40 0.045 7. BD ( 1) C 3 - C 4 / 63. RY*( 1) C 5 1.40 1.94 0.047 7. BD ( 1) C 3 - C 4 /111. BD*( 1) C 2 - C 3 2.90 1.25 0.054 7. BD ( 1) C 3 - C 4 /112. BD*( 1) C 2 - H 8 2.23 1.11 0.044 7. BD ( 1) C 3 - C 4 /114. BD*( 1) C 3 - H 9 1.18 1.12 0.032 7. BD ( 1) C 3 - C 4 /115. BD*( 1) C 4 - C 5 3.21 1.27 0.057 7. BD ( 1) C 3 - C 4 /117. BD*( 1) C 4 - H 10 0.88 1.11 0.028 7. BD ( 1) C 3 - C 4 /118. BD*( 1) C 5 - H 11 1.97 1.13 0.042 8. BD ( 1) C 3 - H 9 / 33. RY*( 1) C 2 1.08 1.74 0.039 8. BD ( 1) C 3 - H 9 / 53. RY*( 1) C 4 1.08 1.74 0.039 8. BD ( 1) C 3 - H 9 /107. BD*( 1) C 1 - C 2 3.37 1.12 0.055 8. BD ( 1) C 3 - H 9 /111. BD*( 1) C 2 - C 3 0.65 1.10 0.024 8. BD ( 1) C 3 - H 9 /113. BD*( 1) C 3 - C 4 0.65 1.10 0.024 8. BD ( 1) C 3 - H 9 /115. BD*( 1) C 4 - C 5 3.37 1.12 0.055 9. BD ( 1) C 4 - C 5 / 43. RY*( 1) C 3 0.63 1.92 0.031 9. BD ( 1) C 4 - C 5 / 44. RY*( 2) C 3 1.30 1.38 0.038 9. BD ( 1) C 4 - C 5 / 98. RY*( 2) B 12 0.81 1.11 0.027 9. BD ( 1) C 4 - C 5 /113. BD*( 1) C 3 - C 4 3.32 1.25 0.057 9. BD ( 1) C 4 - C 5 /114. BD*( 1) C 3 - H 9 2.33 1.11 0.045 9. BD ( 1) C 4 - C 5 /117. BD*( 1) C 4 - H 10 1.32 1.11 0.034 9. BD ( 1) C 4 - C 5 /118. BD*( 1) C 5 - H 11 0.89 1.12 0.028 9. BD ( 1) C 4 - C 5 /119. BD*( 1) C 5 - B 12 3.47 1.21 0.058 9. BD ( 1) C 4 - C 5 /120. BD*( 1) H 6 - B 12 1.12 1.16 0.032 10. BD ( 2) C 4 - C 5 / 21. LP ( 1) C 3 37.19 0.13 0.083 10. BD ( 2) C 4 - C 5 / 22. LP*( 1) B 12 24.26 0.25 0.077 10. BD ( 2) C 4 - C 5 / 45. RY*( 3) C 3 1.40 0.91 0.034 10. BD ( 2) C 4 - C 5 /100. RY*( 4) B 12 0.87 0.85 0.026 10. BD ( 2) C 4 - C 5 /116. BD*( 2) C 4 - C 5 0.70 0.28 0.013 11. BD ( 1) C 4 - H 10 / 43. RY*( 1) C 3 1.04 1.77 0.038 11. BD ( 1) C 4 - H 10 / 63. RY*( 1) C 5 0.90 1.78 0.036 11. BD ( 1) C 4 - H 10 /111. BD*( 1) C 2 - C 3 3.68 1.09 0.057 11. BD ( 1) C 4 - H 10 /115. BD*( 1) C 4 - C 5 0.60 1.12 0.023 11. BD ( 1) C 4 - H 10 /119. BD*( 1) C 5 - B 12 2.75 1.06 0.048 12. BD ( 1) C 5 - H 11 / 53. RY*( 1) C 4 1.07 1.71 0.038 12. BD ( 1) C 5 - H 11 / 97. RY*( 1) B 12 0.54 1.20 0.023 12. BD ( 1) C 5 - H 11 /110. BD*( 1) C 1 - B 12 0.94 1.03 0.028 12. BD ( 1) C 5 - H 11 /113. BD*( 1) C 3 - C 4 4.47 1.07 0.062 12. BD ( 1) C 5 - H 11 /115. BD*( 1) C 4 - C 5 0.51 1.09 0.021 12. BD ( 1) C 5 - H 11 /119. BD*( 1) C 5 - B 12 1.32 1.03 0.033 13. BD ( 1) C 5 - B 12 / 24. RY*( 2) C 1 0.83 1.39 0.031 13. BD ( 1) C 5 - B 12 / 53. RY*( 1) C 4 1.20 1.74 0.041 13. BD ( 1) C 5 - B 12 / 54. RY*( 2) C 4 1.20 1.25 0.035 13. BD ( 1) C 5 - B 12 / 93. RY*( 1) H 11 0.86 1.15 0.028 13. BD ( 1) C 5 - B 12 /109. BD*( 1) C 1 - H 7 3.12 0.98 0.049 13. BD ( 1) C 5 - B 12 /110. BD*( 1) C 1 - B 12 0.57 1.06 0.022 13. BD ( 1) C 5 - B 12 /115. BD*( 1) C 4 - C 5 4.65 1.12 0.065 13. BD ( 1) C 5 - B 12 /117. BD*( 1) C 4 - H 10 4.26 0.96 0.057 13. BD ( 1) C 5 - B 12 /118. BD*( 1) C 5 - H 11 1.94 0.98 0.039 14. BD ( 1) H 6 - B 12 / 23. RY*( 1) C 1 0.82 1.64 0.033 14. BD ( 1) H 6 - B 12 / 63. RY*( 1) C 5 0.82 1.64 0.033 14. BD ( 1) H 6 - B 12 /107. BD*( 1) C 1 - C 2 2.86 0.97 0.047 14. BD ( 1) H 6 - B 12 /115. BD*( 1) C 4 - C 5 2.86 0.97 0.047 15. CR ( 1) C 1 / 34. RY*( 2) C 2 2.01 10.72 0.131 15. CR ( 1) C 1 / 97. RY*( 1) B 12 0.50 10.70 0.066 15. CR ( 1) C 1 / 98. RY*( 2) B 12 1.65 10.44 0.117 15. CR ( 1) C 1 /110. BD*( 1) C 1 - B 12 0.97 10.54 0.091 15. CR ( 1) C 1 /111. BD*( 1) C 2 - C 3 0.90 10.57 0.088 15. CR ( 1) C 1 /112. BD*( 1) C 2 - H 8 0.87 10.43 0.085 16. CR ( 1) C 2 / 24. RY*( 2) C 1 2.08 10.91 0.134 16. CR ( 1) C 2 / 44. RY*( 2) C 3 1.54 10.75 0.115 16. CR ( 1) C 2 /109. BD*( 1) C 1 - H 7 0.56 10.49 0.068 16. CR ( 1) C 2 /110. BD*( 1) C 1 - B 12 1.09 10.58 0.096 16. CR ( 1) C 2 /113. BD*( 1) C 3 - C 4 0.75 10.62 0.080 16. CR ( 1) C 2 /114. BD*( 1) C 3 - H 9 0.75 10.48 0.080 17. CR ( 1) C 3 / 33. RY*( 1) C 2 0.50 11.25 0.067 17. CR ( 1) C 3 / 34. RY*( 2) C 2 1.38 10.76 0.109 17. CR ( 1) C 3 / 37. RY*( 5) C 2 0.62 11.24 0.075 17. CR ( 1) C 3 / 53. RY*( 1) C 4 0.50 11.25 0.067 17. CR ( 1) C 3 / 54. RY*( 2) C 4 1.38 10.76 0.109 17. CR ( 1) C 3 / 57. RY*( 5) C 4 0.62 11.24 0.075 17. CR ( 1) C 3 /107. BD*( 1) C 1 - C 2 0.84 10.63 0.085 17. CR ( 1) C 3 /112. BD*( 1) C 2 - H 8 0.66 10.47 0.074 17. CR ( 1) C 3 /115. BD*( 1) C 4 - C 5 0.84 10.63 0.085 17. CR ( 1) C 3 /117. BD*( 1) C 4 - H 10 0.66 10.47 0.074 18. CR ( 1) C 4 / 44. RY*( 2) C 3 1.54 10.75 0.115 18. CR ( 1) C 4 / 64. RY*( 2) C 5 2.08 10.91 0.134 18. CR ( 1) C 4 /111. BD*( 1) C 2 - C 3 0.75 10.62 0.080 18. CR ( 1) C 4 /114. BD*( 1) C 3 - H 9 0.75 10.48 0.080 18. CR ( 1) C 4 /118. BD*( 1) C 5 - H 11 0.56 10.49 0.068 18. CR ( 1) C 4 /119. BD*( 1) C 5 - B 12 1.09 10.58 0.096 19. CR ( 1) C 5 / 54. RY*( 2) C 4 2.01 10.72 0.131 19. CR ( 1) C 5 / 97. RY*( 1) B 12 0.50 10.70 0.066 19. CR ( 1) C 5 / 98. RY*( 2) B 12 1.65 10.44 0.117 19. CR ( 1) C 5 /113. BD*( 1) C 3 - C 4 0.90 10.57 0.088 19. CR ( 1) C 5 /117. BD*( 1) C 4 - H 10 0.87 10.43 0.085 19. CR ( 1) C 5 /119. BD*( 1) C 5 - B 12 0.97 10.54 0.091 20. CR ( 1) B 12 / 23. RY*( 1) C 1 0.56 7.84 0.059 20. CR ( 1) B 12 / 63. RY*( 1) C 5 0.56 7.84 0.059 20. CR ( 1) B 12 /107. BD*( 1) C 1 - C 2 0.95 7.17 0.074 20. CR ( 1) B 12 /109. BD*( 1) C 1 - H 7 1.26 7.03 0.084 20. CR ( 1) B 12 /115. BD*( 1) C 4 - C 5 0.95 7.17 0.074 20. CR ( 1) B 12 /118. BD*( 1) C 5 - H 11 1.26 7.03 0.084 21. LP ( 1) C 3 / 35. RY*( 3) C 2 1.02 2.03 0.054 21. LP ( 1) C 3 / 36. RY*( 4) C 2 1.32 0.86 0.040 21. LP ( 1) C 3 / 45. RY*( 3) C 3 2.85 0.78 0.056 21. LP ( 1) C 3 / 55. RY*( 3) C 4 1.02 2.03 0.054 21. LP ( 1) C 3 / 56. RY*( 4) C 4 1.32 0.86 0.040 21. LP ( 1) C 3 /108. BD*( 2) C 1 - C 2 71.55 0.15 0.107 21. LP ( 1) C 3 /116. BD*( 2) C 4 - C 5 71.55 0.15 0.107 22. LP*( 1) B 12 / 27. RY*( 5) C 1 0.76 1.71 0.060 22. LP*( 1) B 12 / 67. RY*( 5) C 5 0.76 1.71 0.060 22. LP*( 1) B 12 /100. RY*( 4) B 12 3.37 0.60 0.075 22. LP*( 1) B 12 /108. BD*( 2) C 1 - C 2 174.19 0.02 0.086 22. LP*( 1) B 12 /116. BD*( 2) C 4 - C 5 174.19 0.02 0.086 108. BD*( 2) C 1 - C 2 / 25. RY*( 3) C 1 2.01 0.99 0.093 108. BD*( 2) C 1 - C 2 / 36. RY*( 4) C 2 2.42 0.71 0.086 116. BD*( 2) C 4 - C 5 / 56. RY*( 4) C 4 2.42 0.71 0.086 116. BD*( 2) C 4 - C 5 / 65. RY*( 3) C 5 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 1.98271 -0.46502 110(g),111(g),114(v),112(g) 44(v),120(v),109(g),98(v) 43(v) 2. BD ( 2) C 1 - C 2 1.76874 -0.02908 21(v),22(v),45(v),100(v) 108(g) 3. BD ( 1) C 1 - H 7 1.98422 -0.28859 111(v),110(g),33(v),119(v) 97(v),107(g) 4. BD ( 1) C 1 - B 12 1.96998 -0.31755 107(g),112(v),118(v),109(g) 34(v),33(v),77(v),64(v) 119(g) 5. BD ( 1) C 2 - C 3 1.97969 -0.46986 107(g),113(g),117(v),109(v) 54(v),23(v),114(g),112(g) 6. BD ( 1) C 2 - H 8 1.98568 -0.31398 113(v),110(v),43(v),23(v) 107(g) 7. BD ( 1) C 3 - C 4 1.97969 -0.46986 115(g),111(g),112(v),118(v) 34(v),63(v),114(g),117(g) 8. BD ( 1) C 3 - H 9 1.98505 -0.31756 107(v),115(v),33(v),53(v) 111(g),113(g) 9. BD ( 1) C 4 - C 5 1.98271 -0.46502 119(g),113(g),114(v),117(g) 44(v),120(v),118(g),98(v) 43(v) 10. BD ( 2) C 4 - C 5 1.76874 -0.02908 21(v),22(v),45(v),100(v) 116(g) 11. BD ( 1) C 4 - H 10 1.98568 -0.31398 111(v),119(v),43(v),63(v) 115(g) 12. BD ( 1) C 5 - H 11 1.98422 -0.28859 113(v),119(g),53(v),110(v) 97(v),115(g) 13. BD ( 1) C 5 - B 12 1.96998 -0.31755 115(g),117(v),109(v),118(g) 54(v),53(v),93(v),24(v) 110(g) 14. BD ( 1) H 6 - B 12 1.98608 -0.17257 107(v),115(v),23(v),63(v) 15. CR ( 1) C 1 1.99902 -9.79408 34(v),98(v),110(g),111(v) 112(v),97(v) 16. CR ( 1) C 2 1.99910 -9.83477 24(v),44(v),110(v),114(v) 113(v),109(v) 17. CR ( 1) C 3 1.99907 -9.82821 34(v),54(v),107(v),115(v) 112(v),117(v),37(v),57(v) 33(v),53(v) 18. CR ( 1) C 4 1.99910 -9.83477 64(v),44(v),119(v),114(v) 111(v),118(v) 19. CR ( 1) C 5 1.99902 -9.79408 54(v),98(v),119(g),113(v) 117(v),97(v) 20. CR ( 1) B 12 1.99907 -6.36952 109(v),118(v),107(v),115(v) 23(v),63(v) 21. LP ( 1) C 3 1.14703 0.09689 108(v),116(v),45(g),36(v) 56(v),35(v),55(v) 22. LP*( 1) B 12 0.57241 0.22263 108(v),116(v),100(g),27(v) 67(v) 23. RY*( 1) C 1 0.00345 1.46842 24. RY*( 2) C 1 0.00206 1.07525 25. RY*( 3) C 1 0.00089 1.23459 26. RY*( 4) C 1 0.00017 1.62223 27. RY*( 5) C 1 0.00006 1.93688 28. RY*( 6) C 1 0.00006 2.61661 29. RY*( 7) C 1 0.00001 2.42450 30. RY*( 8) C 1 0.00001 2.53970 31. RY*( 9) C 1 0.00000 1.98558 32. RY*( 10) C 1 0.00001 4.46454 33. RY*( 1) C 2 0.00520 1.41845 34. RY*( 2) C 2 0.00313 0.93069 35. RY*( 3) C 2 0.00098 2.12604 36. RY*( 4) C 2 0.00045 0.96176 37. RY*( 5) C 2 0.00030 1.40690 38. RY*( 6) C 2 0.00013 2.44287 39. RY*( 7) C 2 0.00005 3.88112 40. RY*( 8) C 2 0.00001 2.73464 41. RY*( 9) C 2 0.00001 2.92242 42. RY*( 10) C 2 0.00000 1.99297 43. RY*( 1) C 3 0.00435 1.45212 44. RY*( 2) C 3 0.00250 0.91391 45. RY*( 3) C 3 0.00126 0.88077 46. RY*( 4) C 3 0.00052 2.15627 47. RY*( 5) C 3 0.00036 1.23336 48. RY*( 6) C 3 0.00012 2.60830 49. RY*( 7) C 3 0.00005 3.76122 50. RY*( 8) C 3 0.00001 3.23248 51. RY*( 9) C 3 0.00000 2.05251 52. RY*( 10) C 3 0.00001 2.59336 53. RY*( 1) C 4 0.00520 1.41845 54. RY*( 2) C 4 0.00313 0.93069 55. RY*( 3) C 4 0.00098 2.12604 56. RY*( 4) C 4 0.00045 0.96176 57. RY*( 5) C 4 0.00030 1.40690 58. RY*( 6) C 4 0.00013 2.44287 59. RY*( 7) C 4 0.00005 3.88112 60. RY*( 8) C 4 0.00001 2.73464 61. RY*( 9) C 4 0.00001 2.92242 62. RY*( 10) C 4 0.00000 1.99297 63. RY*( 1) C 5 0.00345 1.46842 64. RY*( 2) C 5 0.00206 1.07525 65. RY*( 3) C 5 0.00089 1.23459 66. RY*( 4) C 5 0.00017 1.62223 67. RY*( 5) C 5 0.00006 1.93688 68. RY*( 6) C 5 0.00006 2.61661 69. RY*( 7) C 5 0.00001 2.42450 70. RY*( 8) C 5 0.00001 2.53970 71. RY*( 9) C 5 0.00000 1.98558 72. RY*( 10) C 5 0.00001 4.46454 73. RY*( 1) H 6 0.00012 0.94485 74. RY*( 2) H 6 0.00004 2.43480 75. RY*( 3) H 6 0.00001 2.60789 76. RY*( 4) H 6 0.00001 3.11695 77. RY*( 1) H 7 0.00144 0.83143 78. RY*( 2) H 7 0.00019 2.42944 79. RY*( 3) H 7 0.00016 2.65086 80. RY*( 4) H 7 0.00001 3.18063 81. RY*( 1) H 8 0.00198 0.76309 82. RY*( 2) H 8 0.00017 2.41159 83. RY*( 3) H 8 0.00007 2.71220 84. RY*( 4) H 8 0.00001 3.18090 85. RY*( 1) H 9 0.00131 0.75700 86. RY*( 2) H 9 0.00021 2.41611 87. RY*( 3) H 9 0.00008 2.71356 88. RY*( 4) H 9 0.00001 3.18651 89. RY*( 1) H 10 0.00198 0.76309 90. RY*( 2) H 10 0.00017 2.41159 91. RY*( 3) H 10 0.00007 2.71220 92. RY*( 4) H 10 0.00001 3.18090 93. RY*( 1) H 11 0.00144 0.83143 94. RY*( 2) H 11 0.00019 2.42944 95. RY*( 3) H 11 0.00016 2.65086 96. RY*( 4) H 11 0.00001 3.18063 97. RY*( 1) B 12 0.00330 0.90915 98. RY*( 2) B 12 0.00207 0.64586 99. RY*( 3) B 12 0.00025 0.87116 100. RY*( 4) B 12 0.00022 0.81827 101. RY*( 5) B 12 0.00022 1.75806 102. RY*( 6) B 12 0.00013 3.59427 103. RY*( 7) B 12 0.00008 2.22548 104. RY*( 8) B 12 0.00001 2.02927 105. RY*( 9) B 12 0.00001 2.15995 106. RY*( 10) B 12 0.00000 1.59151 107. BD*( 1) C 1 - C 2 0.01821 0.80132 108. BD*( 2) C 1 - C 2 0.36758 0.24762 116(r),22(v),21(v),36(g) 25(g) 109. BD*( 1) C 1 - H 7 0.01519 0.65958 110. BD*( 1) C 1 - B 12 0.01031 0.74526 111. BD*( 1) C 2 - C 3 0.01838 0.78082 112. BD*( 1) C 2 - H 8 0.01842 0.64038 113. BD*( 1) C 3 - C 4 0.01838 0.78082 114. BD*( 1) C 3 - H 9 0.01273 0.64575 115. BD*( 1) C 4 - C 5 0.01821 0.80132 116. BD*( 2) C 4 - C 5 0.36758 0.24762 108(r),22(v),21(v),56(g) 65(g) 117. BD*( 1) C 4 - H 10 0.01842 0.64038 118. BD*( 1) C 5 - H 11 0.01519 0.65958 119. BD*( 1) C 5 - B 12 0.01031 0.74526 120. BD*( 1) H 6 - B 12 0.00489 0.69181 ------------------------------- Total Lewis 40.45457 ( 96.3204%) Valence non-Lewis 1.48620 ( 3.5386%) Rydberg non-Lewis 0.05922 ( 0.1410%) ------------------------------- Total unit 1 42.00000 (100.0000%) Charge unit 1 -1.00000 1|1| IMPERIAL COLLEGE-CHWS-268|SP|RB3LYP|6-31G(d,p)|C5H6B1(1-)|KVM12|0 6-Mar-2015|0||# b3lyp/6-31g(d,p) pop=nbo geom=connectivity integral=gr id=ultrafine scf=conver=9||Boratabenzene NBO||-1,1|C,0,0.,1.2777,-0.72 0579|C,0,0.,1.21943,0.677038|C,0,0.,0.,1.375205|C,0,0.,-1.21943,0.6770 38|C,0,0.,-1.2777,-0.720579|H,0,0.,0.,-2.751383|H,0,0.,2.282598,-1.160 116|H,0,0.,2.141956,1.270451|H,0,0.,0.,2.4667|H,0,0.,-2.141956,1.27045 1|H,0,0.,-2.282598,-1.160116|B,0,0.,0.,-1.532944||Version=EM64W-G09Rev D.01|State=1-A1|HF=-219.020523|RMSD=7.557e-010|Dipole=0.,0.,1.1194882| Quadrupole=2.4455855,1.0464185,-3.4920039,0.,0.,0.|PG=C02V [C2(H1B1C1H 1),SGV(C4H4)]||@ WOE UNTO THEM THAT CALL EVIL GOOD, AND GOOD EVIL Job cpu time: 0 days 0 hours 0 minutes 14.0 seconds. File lengths (MBytes): RWF= 8 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Mar 06 16:53:42 2015.