Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 3156. 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 04-May-2018 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\mtp16\Desktop\Inorganic Comp Lab\borazine_freq_mtp16.c hk Default route: MaxDisk=10GB --------------------------------------------------------- # freq ub3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity --------------------------------------------------------- 1/10=4,30=1,38=1,57=2/1,3; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=2,74=-5,116=2,140=1/1,2,3; 4//1; 5/5=2,38=5,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1,40=1/1,7; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; --------------------- Borazine Freq and MOs --------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 2 C -0.00009 1.49363 -0.00004 C -1.35412 -0.74909 0. C 1.3542 -0.74893 -0.00024 H -0.00017 2.58857 -0.00041 H -2.40036 1.4052 -0.00011 H -2.28934 -1.31292 0.00007 H 0.00017 -2.74421 0.00058 H 2.28951 -1.31262 -0.00077 H 2.40019 1.40548 0.00064 B 1.38299 0.77289 0.00027 B 0.00011 -1.54623 0.0001 B -1.3831 0.77272 -0.00003 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000092 1.493627 -0.000036 2 6 0 -1.354115 -0.749090 -0.000004 3 6 0 1.354202 -0.748931 -0.000242 4 1 0 -0.000169 2.588571 -0.000408 5 1 0 -2.400360 1.405201 -0.000111 6 1 0 -2.289339 -1.312918 0.000065 7 1 0 0.000171 -2.744210 0.000581 8 1 0 2.289508 -1.312624 -0.000769 9 1 0 2.400189 1.405480 0.000639 10 5 0 1.382993 0.772888 0.000270 11 5 0 0.000107 -1.546234 0.000096 12 5 0 -1.383096 0.772718 -0.000027 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.619763 0.000000 3 C 2.619767 2.708317 0.000000 4 H 1.094944 3.601826 3.601838 0.000000 5 H 2.401896 2.394911 4.328628 2.676057 0.000000 6 H 3.621788 1.092038 3.686933 4.523485 2.720385 7 H 4.237837 2.411347 2.411336 5.332781 4.793763 8 H 3.621783 3.686944 1.092038 4.523488 5.420464 9 H 2.401899 4.328622 2.394906 2.676084 4.800549 10 B 1.559612 3.131801 1.522091 2.282508 3.835828 11 B 3.039861 1.571418 1.571390 4.134805 3.804367 12 B 1.559618 1.522084 3.131807 2.282501 1.197857 6 7 8 9 10 6 H 0.000000 7 H 2.700084 0.000000 8 H 4.578847 2.700093 0.000000 9 H 5.420458 4.793747 2.720357 0.000000 10 B 4.223341 3.779177 2.274012 1.197857 0.000000 11 B 2.301304 1.197976 2.301289 3.804341 2.700130 12 B 2.274017 3.779181 4.223348 3.835835 2.766089 11 12 11 B 0.000000 12 B 2.700146 0.000000 Stoichiometry C3H6B3(2) Framework group C1[X(C3H6B3)] Deg. of freedom 30 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000091 1.493627 -0.000036 2 6 0 -1.354115 -0.749090 -0.000004 3 6 0 1.354202 -0.748931 -0.000242 4 1 0 -0.000168 2.588571 -0.000408 5 1 0 -2.400359 1.405202 -0.000111 6 1 0 -2.289339 -1.312917 0.000065 7 1 0 0.000171 -2.744210 0.000581 8 1 0 2.289508 -1.312624 -0.000769 9 1 0 2.400190 1.405480 0.000639 10 5 0 1.382993 0.772888 0.000270 11 5 0 0.000107 -1.546234 0.000096 12 5 0 -1.383096 0.772718 -0.000027 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9788917 4.6662529 2.4087528 Standard basis: 6-31G(d,p) (6D, 7F) There are 120 symmetry adapted cartesian basis functions of A symmetry. There are 120 symmetry adapted basis functions of A symmetry. 120 basis functions, 210 primitive gaussians, 120 cartesian basis functions 20 alpha electrons 19 beta electrons nuclear repulsion energy 158.8279052607 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 120 RedAO= T EigKep= 3.92D-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=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 Keep R1 and R2 ints in memory in canonical form, NReq=53722370. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(UB3LYP) = -192.359390684 A.U. after 19 cycles NFock= 19 Conv=0.54D-08 -V/T= 2.0097 = 0.0000 = 0.0000 = 0.5000 = 1.0800 S= 0.6532 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 1.0800, after 0.7524 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 120 NBasis= 120 NAE= 20 NBE= 19 NFC= 0 NFV= 0 NROrb= 120 NOA= 20 NOB= 19 NVA= 100 NVB= 101 **** Warning!!: The smallest alpha delta epsilon is 0.85101174D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 13 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 and R2 ints in memory in canonical form, NReq=53661283. There are 39 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 36 vectors produced by pass 0 Test12= 1.00D-14 2.56D-09 XBig12= 4.12D+02 1.41D+01. AX will form 36 AO Fock derivatives at one time. 36 vectors produced by pass 1 Test12= 1.00D-14 2.56D-09 XBig12= 6.08D+01 1.33D+00. 36 vectors produced by pass 2 Test12= 1.00D-14 2.56D-09 XBig12= 9.01D-01 3.04D-01. 36 vectors produced by pass 3 Test12= 1.00D-14 2.56D-09 XBig12= 3.47D-03 9.22D-03. 36 vectors produced by pass 4 Test12= 1.00D-14 2.56D-09 XBig12= 1.56D-05 7.80D-04. 36 vectors produced by pass 5 Test12= 1.00D-14 2.56D-09 XBig12= 8.94D-08 5.62D-05. 28 vectors produced by pass 6 Test12= 1.00D-14 2.56D-09 XBig12= 3.21D-10 4.17D-06. 7 vectors produced by pass 7 Test12= 1.00D-14 2.56D-09 XBig12= 1.58D-12 1.46D-07. 2 vectors produced by pass 8 Test12= 1.00D-14 2.56D-09 XBig12= 7.23D-15 1.30D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 253 with 39 vectors. Isotropic polarizability for W= 0.000000 71.20 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 2-A. Alpha occ. eigenvalues -- -10.20997 -10.18995 -10.18995 -6.75590 -6.73278 Alpha occ. eigenvalues -- -6.73278 -0.72401 -0.66778 -0.65600 -0.48105 Alpha occ. eigenvalues -- -0.47883 -0.46909 -0.38178 -0.36976 -0.36169 Alpha occ. eigenvalues -- -0.35353 -0.31194 -0.29038 -0.28710 -0.24452 Alpha virt. eigenvalues -- -0.15942 0.00652 0.01235 0.10873 0.12443 Alpha virt. eigenvalues -- 0.14683 0.14907 0.18786 0.18900 0.19278 Alpha virt. eigenvalues -- 0.26287 0.26561 0.26742 0.26859 0.28907 Alpha virt. eigenvalues -- 0.29535 0.41664 0.45057 0.45800 0.47037 Alpha virt. eigenvalues -- 0.47928 0.48170 0.50913 0.51429 0.56365 Alpha virt. eigenvalues -- 0.58921 0.61784 0.63288 0.69892 0.74809 Alpha virt. eigenvalues -- 0.76133 0.81221 0.82753 0.83235 0.85476 Alpha virt. eigenvalues -- 0.86040 0.88532 0.89967 0.94304 0.94689 Alpha virt. eigenvalues -- 1.02115 1.03487 1.03833 1.06386 1.13839 Alpha virt. eigenvalues -- 1.16994 1.17008 1.17407 1.22336 1.23347 Alpha virt. eigenvalues -- 1.25465 1.27019 1.46475 1.50562 1.63429 Alpha virt. eigenvalues -- 1.65967 1.69899 1.70358 1.74818 1.76796 Alpha virt. eigenvalues -- 1.76963 1.77442 1.79605 1.81833 2.02570 Alpha virt. eigenvalues -- 2.03089 2.17562 2.19665 2.20462 2.22176 Alpha virt. eigenvalues -- 2.23839 2.25224 2.27251 2.31540 2.33782 Alpha virt. eigenvalues -- 2.33899 2.34026 2.34692 2.38554 2.48735 Alpha virt. eigenvalues -- 2.50434 2.53305 2.53843 2.58906 2.68477 Alpha virt. eigenvalues -- 2.78448 2.79826 2.99988 3.11482 3.12429 Alpha virt. eigenvalues -- 3.12904 3.34054 3.36338 3.51616 3.54213 Alpha virt. eigenvalues -- 3.56432 3.77694 4.36836 4.39071 4.45665 Beta occ. eigenvalues -- -10.21571 -10.18193 -10.18193 -6.75553 -6.73225 Beta occ. eigenvalues -- -6.73224 -0.71691 -0.65598 -0.64003 -0.47727 Beta occ. eigenvalues -- -0.47543 -0.46519 -0.38017 -0.36300 -0.36186 Beta occ. eigenvalues -- -0.34908 -0.28913 -0.28664 -0.28525 Beta virt. eigenvalues -- -0.16250 -0.13560 0.01935 0.03859 0.11024 Beta virt. eigenvalues -- 0.14405 0.14715 0.15546 0.18953 0.19375 Beta virt. eigenvalues -- 0.19601 0.26521 0.26556 0.26931 0.27044 Beta virt. eigenvalues -- 0.29441 0.29725 0.42327 0.45237 0.45963 Beta virt. eigenvalues -- 0.47173 0.48416 0.48850 0.50933 0.52427 Beta virt. eigenvalues -- 0.57550 0.59222 0.62408 0.66162 0.71947 Beta virt. eigenvalues -- 0.75068 0.76527 0.81486 0.83107 0.83524 Beta virt. eigenvalues -- 0.85385 0.86601 0.88792 0.90076 0.94363 Beta virt. eigenvalues -- 0.94991 1.02193 1.03427 1.04910 1.07504 Beta virt. eigenvalues -- 1.14812 1.17371 1.17715 1.18091 1.23509 Beta virt. eigenvalues -- 1.23916 1.27256 1.27300 1.47558 1.50834 Beta virt. eigenvalues -- 1.64205 1.66104 1.70928 1.71146 1.74654 Beta virt. eigenvalues -- 1.76883 1.77854 1.79049 1.79703 1.83024 Beta virt. eigenvalues -- 2.02311 2.06469 2.16680 2.20590 2.21776 Beta virt. eigenvalues -- 2.22706 2.24289 2.26203 2.28818 2.31716 Beta virt. eigenvalues -- 2.33828 2.34297 2.34561 2.35712 2.38735 Beta virt. eigenvalues -- 2.48469 2.51913 2.53803 2.53925 2.59769 Beta virt. eigenvalues -- 2.68895 2.78441 2.80042 3.00150 3.11511 Beta virt. eigenvalues -- 3.12505 3.12938 3.34014 3.36732 3.51858 Beta virt. eigenvalues -- 3.54455 3.56713 3.77961 4.36240 4.41278 Beta virt. eigenvalues -- 4.46862 Alpha Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -10.20997 -10.18995 -10.18995 -6.75590 -6.73278 1 1 C 1S 0.99312 -0.00007 -0.00010 0.00015 -0.00023 2 2S 0.04863 0.00011 0.00016 0.00070 0.00020 3 2PX 0.00000 0.00012 -0.00008 0.00000 -0.00008 4 2PY 0.00040 0.00000 -0.00001 -0.00012 -0.00014 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.01708 -0.00138 -0.00198 -0.00708 -0.00269 7 3PX 0.00000 -0.00026 0.00018 0.00000 -0.00030 8 3PY 0.00218 0.00080 0.00115 0.00347 0.00418 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX -0.00857 0.00002 0.00003 0.00015 -0.00037 11 4YY -0.00826 0.00006 0.00009 0.00022 -0.00028 12 4ZZ -0.00919 0.00001 0.00001 0.00020 0.00021 13 4XY 0.00000 -0.00001 0.00001 0.00000 0.00001 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 C 1S 0.00015 0.97727 0.17502 -0.00015 0.00003 17 2S 0.00014 0.04990 0.00909 0.00019 0.00070 18 2PX 0.00005 -0.00015 -0.00007 -0.00003 0.00019 19 2PY -0.00008 -0.00021 0.00005 0.00021 0.00001 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3S -0.00174 -0.01709 -0.00459 -0.00215 -0.00744 22 3PX -0.00105 -0.00209 -0.00112 -0.00290 -0.00399 23 3PY -0.00032 -0.00111 -0.00108 -0.00135 -0.00283 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 4XX 0.00007 -0.00914 -0.00162 -0.00023 0.00004 26 4YY 0.00004 -0.00923 -0.00162 -0.00027 0.00012 27 4ZZ 0.00001 -0.00914 -0.00162 0.00017 0.00029 28 4XY 0.00001 0.00016 0.00004 0.00003 0.00001 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 C 1S 0.00015 -0.17496 0.97728 -0.00015 -0.00011 32 2S 0.00014 -0.00879 0.04996 0.00019 0.00044 33 2PX -0.00005 0.00001 0.00017 0.00003 -0.00023 34 2PY -0.00008 0.00012 -0.00018 0.00021 -0.00004 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S -0.00174 0.00162 -0.01762 -0.00215 -0.00554 37 3PX 0.00105 0.00032 0.00235 0.00290 0.00381 38 3PY -0.00032 -0.00063 -0.00141 -0.00135 -0.00294 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 4XX 0.00007 0.00166 -0.00914 -0.00023 -0.00012 41 4YY 0.00004 0.00169 -0.00922 -0.00027 0.00003 42 4ZZ 0.00001 0.00165 -0.00914 0.00017 0.00027 43 4XY -0.00001 0.00002 -0.00016 -0.00003 -0.00001 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 H 1S -0.00057 -0.00008 -0.00011 -0.00013 -0.00026 47 2S 0.00140 0.00006 0.00009 -0.00058 -0.00052 48 3PX 0.00000 -0.00002 0.00001 0.00000 0.00008 49 3PY 0.00048 -0.00001 -0.00001 0.00002 -0.00021 50 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 5 H 1S -0.00013 -0.00012 -0.00005 -0.00011 -0.00047 52 2S 0.00080 0.00093 0.00008 0.00292 0.00368 53 3PX -0.00007 0.00004 -0.00002 -0.00005 0.00007 54 3PY -0.00007 0.00009 0.00003 -0.00003 0.00001 55 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 6 H 1S -0.00009 -0.00044 -0.00018 -0.00019 -0.00020 57 2S 0.00001 0.00126 0.00020 -0.00056 -0.00096 58 3PX 0.00000 -0.00032 -0.00004 0.00023 0.00000 59 3PY 0.00001 -0.00019 -0.00003 -0.00009 0.00012 60 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 7 H 1S -0.00004 -0.00011 -0.00015 -0.00075 -0.00013 62 2S -0.00001 0.00060 0.00085 0.00232 0.00382 63 3PX 0.00000 0.00012 -0.00008 0.00000 0.00002 64 3PY -0.00003 -0.00002 -0.00004 0.00017 -0.00003 65 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 8 H 1S -0.00009 -0.00001 -0.00048 -0.00019 -0.00023 67 2S 0.00001 -0.00025 0.00125 -0.00056 -0.00092 68 3PX 0.00000 -0.00007 0.00032 -0.00023 -0.00001 69 3PY 0.00001 0.00004 -0.00019 -0.00009 0.00023 70 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 71 9 H 1S -0.00013 -0.00001 -0.00013 -0.00011 -0.00072 72 2S 0.00080 -0.00025 0.00090 0.00292 0.00357 73 3PX 0.00007 0.00003 -0.00003 0.00005 -0.00012 74 3PY -0.00007 0.00000 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0.00000 0.00000 0.00000 -0.00002 103 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 104 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 12 B 1S 0.00010 0.00012 0.00017 0.00000 0.00000 107 2S -0.00091 -0.00183 0.00122 0.00000 -0.00002 108 2PX -0.00087 -0.00009 0.00017 0.00000 0.00000 109 2PY -0.00279 -0.00659 0.00448 0.00000 -0.00007 110 2PZ 0.00000 0.00000 0.00000 0.00168 0.00000 111 3S -0.00130 -0.00267 0.00040 0.00000 -0.00020 112 3PX 0.00111 -0.00036 0.00103 0.00000 0.00007 113 3PY -0.00365 -0.00670 0.00130 0.00000 -0.00031 114 3PZ 0.00000 0.00000 0.00000 0.00434 0.00000 115 4XX 0.00004 0.00016 -0.00028 0.00000 0.00000 116 4YY -0.00003 -0.00025 0.00038 0.00000 0.00000 117 4ZZ 0.00000 0.00002 -0.00006 0.00000 0.00000 118 4XY 0.00017 0.00004 0.00013 0.00000 0.00000 119 4XZ 0.00000 0.00000 0.00000 0.00005 0.00000 120 4YZ 0.00000 0.00000 0.00000 0.00005 0.00000 101 102 103 104 105 101 4YY 0.00192 102 4ZZ -0.00002 0.00046 103 4XY 0.00000 0.00000 0.00200 104 4XZ 0.00000 0.00000 0.00000 0.00051 105 4YZ 0.00000 0.00000 0.00000 0.00000 0.00028 106 12 B 1S 0.00000 0.00000 0.00000 0.00000 0.00000 107 2S 0.00006 0.00000 0.00002 0.00000 0.00000 108 2PX 0.00003 0.00000 0.00002 0.00000 0.00000 109 2PY 0.00025 0.00000 0.00013 0.00000 0.00000 110 2PZ 0.00000 0.00000 0.00000 0.00001 0.00002 111 3S 0.00029 0.00001 0.00006 0.00000 0.00000 112 3PX -0.00014 -0.00003 0.00005 0.00000 0.00000 113 3PY 0.00043 0.00000 0.00005 0.00000 0.00000 114 3PZ 0.00000 0.00000 0.00000 0.00006 0.00010 115 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 116 4YY 0.00001 0.00000 0.00001 0.00000 0.00000 117 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 118 4XY 0.00000 0.00000 0.00001 0.00000 0.00000 119 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 120 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 107 108 109 110 106 12 B 1S 2.04815 107 2S -0.00302 0.20799 108 2PX 0.00000 0.00000 0.31236 109 2PY 0.00000 0.00000 0.00000 0.32254 110 2PZ 0.00000 0.00000 0.00000 0.00000 0.08199 111 3S -0.02380 0.13058 0.00000 0.00000 0.00000 112 3PX 0.00000 0.00000 0.04740 0.00000 0.00000 113 3PY 0.00000 0.00000 0.00000 0.06094 0.00000 114 3PZ 0.00000 0.00000 0.00000 0.00000 0.03501 115 4XX -0.00192 0.00232 0.00000 0.00000 0.00000 116 4YY -0.00191 0.00284 0.00000 0.00000 0.00000 117 4ZZ -0.00146 -0.00546 0.00000 0.00000 0.00000 118 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 120 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 112 113 114 115 111 3S 0.12888 112 3PX 0.00000 0.03069 113 3PY 0.00000 0.00000 0.04242 114 3PZ 0.00000 0.00000 0.00000 0.03846 115 4XX 0.00211 0.00000 0.00000 0.00000 0.00184 116 4YY 0.00194 0.00000 0.00000 0.00000 -0.00034 117 4ZZ -0.00270 0.00000 0.00000 0.00000 0.00000 118 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 120 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 117 118 119 120 116 4YY 0.00168 117 4ZZ -0.00001 0.00045 118 4XY 0.00000 0.00000 0.00191 119 4XZ 0.00000 0.00000 0.00000 0.00032 120 4YZ 0.00000 0.00000 0.00000 0.00000 0.00031 Gross orbital populations: Total Alpha Beta Spin 1 1 C 1S 1.99251 0.99629 0.99622 0.00008 2 2S 0.74261 0.36730 0.37531 -0.00801 3 2PX 0.84121 0.41754 0.42366 -0.00612 4 2PY 0.76622 0.37950 0.38671 -0.00721 5 2PZ 0.30228 0.03727 0.26501 -0.22773 6 3S 0.70047 0.33824 0.36223 -0.02399 7 3PX 0.26326 0.12614 0.13712 -0.01098 8 3PY 0.24857 0.11579 0.13278 -0.01698 9 3PZ 0.27533 0.03729 0.23804 -0.20075 10 4XX -0.00442 -0.00023 -0.00419 0.00396 11 4YY -0.00309 0.00062 -0.00371 0.00433 12 4ZZ -0.01812 -0.01261 -0.00551 -0.00709 13 4XY 0.00384 0.00190 0.00194 -0.00004 14 4XZ 0.00062 0.00062 0.00000 0.00062 15 4YZ 0.00053 0.00024 0.00029 -0.00006 16 2 C 1S 1.99238 0.99613 0.99625 -0.00012 17 2S 0.72301 0.36678 0.35623 0.01055 18 2PX 0.75988 0.38422 0.37566 0.00856 19 2PY 0.80773 0.40703 0.40070 0.00632 20 2PZ 0.39449 0.36042 0.03407 0.32635 21 3S 0.67150 0.35156 0.31994 0.03162 22 3PX 0.23936 0.12666 0.11270 0.01396 23 3PY 0.24026 0.12660 0.11366 0.01294 24 3PZ 0.33850 0.30492 0.03359 0.27133 25 4XX -0.00483 -0.00532 0.00049 -0.00581 26 4YY -0.00603 -0.00584 -0.00019 -0.00565 27 4ZZ -0.01822 -0.00440 -0.01382 0.00941 28 4XY 0.00842 0.00426 0.00416 0.00010 29 4XZ 0.00039 0.00027 0.00012 0.00016 30 4YZ 0.00043 0.00026 0.00017 0.00009 31 3 C 1S 1.99238 0.99613 0.99625 -0.00012 32 2S 0.72300 0.36678 0.35623 0.01055 33 2PX 0.75987 0.38422 0.37566 0.00856 34 2PY 0.80773 0.40703 0.40070 0.00632 35 2PZ 0.39450 0.36043 0.03407 0.32636 36 3S 0.67149 0.35155 0.31994 0.03162 37 3PX 0.23934 0.12665 0.11269 0.01396 38 3PY 0.24027 0.12660 0.11367 0.01294 39 3PZ 0.33851 0.30492 0.03359 0.27133 40 4XX -0.00483 -0.00532 0.00049 -0.00581 41 4YY -0.00603 -0.00584 -0.00019 -0.00565 42 4ZZ -0.01822 -0.00440 -0.01382 0.00941 43 4XY 0.00842 0.00426 0.00416 0.00010 44 4XZ 0.00039 0.00027 0.00012 0.00016 45 4YZ 0.00043 0.00026 0.00017 0.00009 46 4 H 1S 0.53442 0.27084 0.26358 0.00727 47 2S 0.34424 0.17874 0.16550 0.01324 48 3PX 0.00364 0.00186 0.00179 0.00007 49 3PY 0.00832 0.00415 0.00417 -0.00002 50 3PZ 0.00141 0.00017 0.00124 -0.00107 51 5 H 1S 0.52649 0.26275 0.26374 -0.00100 52 2S 0.54455 0.27100 0.27354 -0.00254 53 3PX 0.00384 0.00191 0.00193 -0.00002 54 3PY 0.00187 0.00095 0.00092 0.00003 55 3PZ 0.00042 0.00026 0.00016 0.00009 56 6 H 1S 0.53364 0.26130 0.27234 -0.01104 57 2S 0.35711 0.16846 0.18865 -0.02018 58 3PX 0.00695 0.00348 0.00347 0.00001 59 3PY 0.00477 0.00235 0.00242 -0.00007 60 3PZ 0.00191 0.00174 0.00017 0.00158 61 7 H 1S 0.52782 0.26302 0.26480 -0.00179 62 2S 0.53698 0.26664 0.27034 -0.00370 63 3PX 0.00076 0.00037 0.00039 -0.00003 64 3PY 0.00508 0.00256 0.00253 0.00003 65 3PZ 0.00022 0.00017 0.00005 0.00012 66 8 H 1S 0.53364 0.26130 0.27234 -0.01104 67 2S 0.35711 0.16846 0.18865 -0.02018 68 3PX 0.00695 0.00348 0.00347 0.00001 69 3PY 0.00477 0.00235 0.00242 -0.00007 70 3PZ 0.00191 0.00174 0.00017 0.00158 71 9 H 1S 0.52649 0.26275 0.26374 -0.00100 72 2S 0.54455 0.27101 0.27354 -0.00254 73 3PX 0.00384 0.00191 0.00193 -0.00002 74 3PY 0.00187 0.00095 0.00092 0.00003 75 3PZ 0.00042 0.00026 0.00016 0.00009 76 10 B 1S 1.99156 0.99577 0.99579 -0.00002 77 2S 0.55847 0.27879 0.27968 -0.00089 78 2PX 0.63683 0.32209 0.31474 0.00736 79 2PY 0.65150 0.32137 0.33013 -0.00875 80 2PZ 0.18675 0.11091 0.07584 0.03506 81 3S 0.36811 0.18656 0.18155 0.00501 82 3PX 0.15847 0.07954 0.07893 0.00060 83 3PY 0.14201 0.07054 0.07146 -0.00092 84 3PZ 0.17041 0.09573 0.07468 0.02105 85 4XX 0.01813 0.00911 0.00902 0.00009 86 4YY 0.01864 0.00882 0.00982 -0.00100 87 4ZZ -0.01369 -0.00625 -0.00744 0.00120 88 4XY 0.01893 0.00939 0.00954 -0.00015 89 4XZ 0.00254 0.00043 0.00211 -0.00168 90 4YZ 0.00289 0.00289 0.00000 0.00289 91 11 B 1S 1.99169 0.99582 0.99586 -0.00004 92 2S 0.57507 0.28385 0.29123 -0.00738 93 2PX 0.64482 0.31432 0.33049 -0.01617 94 2PY 0.66284 0.32912 0.33372 -0.00460 95 2PZ 0.10597 0.08374 0.02223 0.06151 96 3S 0.38655 0.19450 0.19205 0.00245 97 3PX 0.12891 0.05901 0.06990 -0.01089 98 3PY 0.18932 0.09254 0.09678 -0.00425 99 3PZ 0.10907 0.07829 0.03078 0.04750 100 4XX 0.02005 0.00906 0.01099 -0.00193 101 4YY 0.01989 0.00906 0.01083 -0.00177 102 4ZZ -0.01417 -0.00584 -0.00833 0.00248 103 4XY 0.01749 0.00871 0.00878 -0.00007 104 4XZ 0.00500 0.00500 0.00000 0.00500 105 4YZ 0.00211 0.00154 0.00057 0.00097 106 12 B 1S 1.99156 0.99577 0.99579 -0.00002 107 2S 0.55847 0.27879 0.27968 -0.00089 108 2PX 0.63683 0.32209 0.31474 0.00735 109 2PY 0.65150 0.32137 0.33013 -0.00875 110 2PZ 0.18675 0.11091 0.07584 0.03507 111 3S 0.36811 0.18656 0.18155 0.00501 112 3PX 0.15848 0.07954 0.07894 0.00060 113 3PY 0.14200 0.07054 0.07146 -0.00092 114 3PZ 0.17041 0.09573 0.07468 0.02105 115 4XX 0.01813 0.00911 0.00902 0.00009 116 4YY 0.01864 0.00882 0.00982 -0.00100 117 4ZZ -0.01369 -0.00625 -0.00744 0.00120 118 4XY 0.01893 0.00939 0.00954 -0.00015 119 4XZ 0.00254 0.00043 0.00211 -0.00168 120 4YZ 0.00289 0.00289 0.00000 0.00289 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.983565 -0.022828 -0.022828 0.344466 -0.036271 0.003240 2 C -0.022828 4.978318 -0.031320 0.003178 -0.031683 0.351958 3 C -0.022828 -0.031320 4.978306 0.003178 0.000088 0.002719 4 H 0.344466 0.003178 0.003178 0.623817 -0.004131 -0.000096 5 H -0.036271 -0.031683 0.000088 -0.004131 0.776421 -0.004031 6 H 0.003240 0.351958 0.002719 -0.000096 -0.004031 0.630251 7 H 0.000129 -0.035623 -0.035622 0.000004 -0.000069 -0.004106 8 H 0.003240 0.002720 0.351959 -0.000096 0.000004 -0.000071 9 H -0.036271 0.000088 -0.031684 -0.004131 -0.000063 0.000004 10 B 0.456853 -0.020995 0.507543 -0.037509 0.002663 0.000686 11 B -0.018329 0.445899 0.445912 0.000863 0.002898 -0.037587 12 B 0.456851 0.507548 -0.020995 -0.037509 0.371345 -0.038589 7 8 9 10 11 12 1 C 0.000129 0.003240 -0.036271 0.456853 -0.018329 0.456851 2 C -0.035623 0.002720 0.000088 -0.020995 0.445899 0.507548 3 C -0.035622 0.351959 -0.031684 0.507543 0.445912 -0.020995 4 H 0.000004 -0.000096 -0.004131 -0.037509 0.000863 -0.037509 5 H -0.000069 0.000004 -0.000063 0.002663 0.002898 0.371345 6 H -0.004106 -0.000071 0.000004 0.000686 -0.037587 -0.038589 7 H 0.780567 -0.004106 -0.000069 0.002994 0.363764 0.002994 8 H -0.004106 0.630251 -0.004032 -0.038588 -0.037589 0.000686 9 H -0.000069 -0.004032 0.776421 0.371344 0.002898 0.002663 10 B 0.002994 -0.038588 0.371344 3.705035 -0.018734 -0.019745 11 B 0.363764 -0.037589 0.002898 -0.018734 3.713323 -0.018734 12 B 0.002994 0.000686 0.002663 -0.019745 -0.018734 3.705034 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C -0.424210 -0.001901 -0.001902 0.001357 0.000633 0.000037 2 C -0.001901 0.614630 -0.013499 -0.000029 -0.000877 0.000645 3 C -0.001902 -0.013499 0.614638 -0.000029 -0.000006 -0.000029 4 H 0.001357 -0.000029 -0.000029 0.018623 -0.000003 0.000000 5 H 0.000633 -0.000877 -0.000006 -0.000003 -0.004866 0.000141 6 H 0.000037 0.000645 -0.000029 0.000000 0.000141 -0.032266 7 H -0.000036 0.000141 0.000141 0.000000 0.000002 0.000366 8 H 0.000036 -0.000029 0.000645 0.000000 0.000000 0.000005 9 H 0.000633 -0.000006 -0.000877 -0.000003 -0.000001 0.000000 10 B -0.036281 -0.001810 0.060368 -0.000184 0.000045 -0.000062 11 B -0.002065 0.022169 0.022175 -0.000060 -0.000003 0.000944 12 B -0.036278 0.060372 -0.001810 -0.000184 0.001500 0.000509 7 8 9 10 11 12 1 C -0.000036 0.000036 0.000633 -0.036281 -0.002065 -0.036278 2 C 0.000141 -0.000029 -0.000006 -0.001810 0.022169 0.060372 3 C 0.000141 0.000645 -0.000877 0.060368 0.022175 -0.001810 4 H 0.000000 0.000000 -0.000003 -0.000184 -0.000060 -0.000184 5 H 0.000002 0.000000 -0.000001 0.000045 -0.000003 0.001500 6 H 0.000366 0.000005 0.000000 -0.000062 0.000944 0.000509 7 H -0.012880 0.000366 0.000002 -0.000035 0.006605 -0.000035 8 H 0.000366 -0.032267 0.000141 0.000509 0.000944 -0.000062 9 H 0.000002 0.000141 -0.004865 0.001500 -0.000003 0.000045 10 B -0.000035 0.000509 0.001500 0.041328 -0.001884 -0.003654 11 B 0.006605 0.000944 -0.000003 -0.001884 0.025876 -0.001884 12 B -0.000035 -0.000062 0.000045 -0.003654 -0.001884 0.041345 Mulliken charges and spin densities: 1 2 1 C -0.111818 -0.499976 2 C -0.147259 0.679807 3 C -0.147255 0.679815 4 H 0.107967 0.019489 5 H -0.077171 -0.003435 6 H 0.095621 -0.029709 7 H -0.070856 -0.005366 8 H 0.095621 -0.029710 9 H -0.077170 -0.003434 10 B 0.088454 0.059840 11 B 0.155414 0.072815 12 B 0.088452 0.059865 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 C -0.003851 -0.480487 2 C -0.051638 0.650098 3 C -0.051634 0.650106 10 B 0.011283 0.056406 11 B 0.084558 0.067449 12 B 0.011281 0.056429 APT charges: 1 1 C -0.122775 2 C -0.231002 3 C -0.231009 4 H 0.007017 5 H -0.195067 6 H 0.010053 7 H -0.214798 8 H 0.010053 9 H -0.195067 10 B 0.311066 11 B 0.540472 12 B 0.311055 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.115757 2 C -0.220949 3 C -0.220956 10 B 0.115999 11 B 0.325675 12 B 0.115989 Electronic spatial extent (au): = 522.5588 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0283 Z= -0.0007 Tot= 0.0283 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.0372 YY= -37.5081 ZZ= -35.4283 XY= -0.0001 XZ= -0.0014 YZ= 0.0006 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.3793 YY= 0.1498 ZZ= 2.2295 XY= -0.0001 XZ= -0.0014 YZ= 0.0006 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0022 YYY= 10.3227 ZZZ= -0.0014 XYY= -0.0021 XXY= -11.0242 XXZ= -0.0036 XZZ= 0.0000 YZZ= -0.1701 YYZ= -0.0059 XYZ= -0.0009 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -415.5377 YYYY= -386.0079 ZZZZ= -38.1480 XXXY= 0.0002 XXXZ= -0.0122 YYYX= -0.0004 YYYZ= 0.0067 ZZZX= -0.0022 ZZZY= 0.0008 XXYY= -134.8531 XXZZ= -72.9688 YYZZ= -67.0212 XXYZ= -0.0014 YYXZ= -0.0042 ZZXY= -0.0001 N-N= 1.588279052607D+02 E-N=-7.616039351911D+02 KE= 1.905185056942D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -10.209968 15.890669 2 O -10.189952 15.877790 3 O -10.189949 15.878081 4 O -6.755905 10.796736 5 O -6.732778 10.794447 6 O -6.732776 10.794311 7 O -0.724011 1.308127 8 O -0.667775 1.428286 9 O -0.656001 1.398187 10 O -0.481046 1.126025 11 O -0.478828 1.137093 12 O -0.469086 0.959978 13 O -0.381778 0.884898 14 O -0.369762 1.085929 15 O -0.361688 1.126773 16 O -0.353533 1.200842 17 O -0.311944 0.808623 18 O -0.290383 1.139754 19 O -0.287097 1.121834 20 O -0.244524 1.024181 21 V -0.159423 0.927545 22 V 0.006516 0.988926 23 V 0.012348 0.945155 24 V 0.108726 0.867041 25 V 0.124431 1.221951 26 V 0.146827 1.027253 27 V 0.149071 1.012028 28 V 0.187863 1.160915 29 V 0.188997 1.065012 30 V 0.192782 1.205821 31 V 0.262873 0.925227 32 V 0.265610 0.761644 33 V 0.267418 1.087643 34 V 0.268594 0.981023 35 V 0.289066 1.332861 36 V 0.295346 1.259442 37 V 0.416642 1.561979 38 V 0.450570 1.345071 39 V 0.457999 1.307952 40 V 0.470369 1.329659 41 V 0.479280 1.562836 42 V 0.481704 1.566573 43 V 0.509129 1.976911 44 V 0.514294 1.877142 45 V 0.563651 2.646590 46 V 0.589213 2.382595 47 V 0.617842 2.162585 48 V 0.632883 2.189979 49 V 0.698923 2.217705 50 V 0.748094 2.292153 51 V 0.761332 2.322235 52 V 0.812211 2.195310 53 V 0.827526 2.154313 54 V 0.832351 2.137549 55 V 0.854761 2.203205 56 V 0.860401 2.272356 57 V 0.885323 2.123963 58 V 0.899665 2.078773 59 V 0.943037 2.113211 60 V 0.946892 2.159134 61 V 1.021152 2.453924 62 V 1.034873 1.941448 63 V 1.038334 1.967258 64 V 1.063863 1.993583 65 V 1.138392 2.031616 66 V 1.169936 2.052512 67 V 1.170084 2.062463 68 V 1.174067 2.031747 69 V 1.223359 2.335463 70 V 1.233466 2.335323 71 V 1.254653 2.213797 72 V 1.270189 2.220341 73 V 1.464755 2.466218 74 V 1.505623 2.810209 75 V 1.634290 2.945709 76 V 1.659670 2.948688 77 V 1.698990 2.754086 78 V 1.703577 2.780558 79 V 1.748181 2.725163 80 V 1.767959 2.999000 81 V 1.769625 2.745474 82 V 1.774418 3.020107 83 V 1.796053 3.005986 84 V 1.818333 2.777995 85 V 2.025701 3.169491 86 V 2.030892 3.172809 87 V 2.175625 3.315604 88 V 2.196645 3.319747 89 V 2.204619 3.532986 90 V 2.221755 3.465090 91 V 2.238388 3.367040 92 V 2.252242 3.519961 93 V 2.272515 3.414043 94 V 2.315402 3.113873 95 V 2.337819 3.133564 96 V 2.338995 3.758966 97 V 2.340259 3.133301 98 V 2.346920 3.753022 99 V 2.385538 3.307555 100 V 2.487352 3.411642 101 V 2.504340 3.427700 102 V 2.533054 3.571544 103 V 2.538426 3.590765 104 V 2.589055 3.527989 105 V 2.684772 4.200138 106 V 2.784476 3.948640 107 V 2.798262 3.981387 108 V 2.999877 4.266605 109 V 3.114816 4.449476 110 V 3.124289 4.448174 111 V 3.129037 4.599207 112 V 3.340535 5.152819 113 V 3.363380 5.332289 114 V 3.516155 6.447237 115 V 3.542125 7.157000 116 V 3.564324 7.506549 117 V 3.776938 7.094119 118 V 4.368357 10.055876 119 V 4.390711 10.054033 120 V 4.456655 9.977814 Orbital energies and kinetic energies (beta): 1 2 1 O -10.215709 15.880995 2 O -10.181935 15.891803 3 O -10.181931 15.891151 4 O -6.755528 10.797896 5 O -6.732245 10.795479 6 O -6.732240 10.795330 7 O -0.716909 1.314330 8 O -0.655980 1.388726 9 O -0.640033 1.390088 10 O -0.477274 1.133293 11 O -0.475431 1.102373 12 O -0.465189 0.967097 13 O -0.380170 0.881309 14 O -0.362996 1.126263 15 O -0.361857 1.086542 16 O -0.349077 1.201875 17 O -0.289132 0.815076 18 O -0.286640 1.125367 19 O -0.285249 1.150949 20 V -0.162502 0.910283 21 V -0.135599 0.877694 22 V 0.019353 0.957620 23 V 0.038592 0.983974 24 V 0.110238 0.871342 25 V 0.144054 1.212739 26 V 0.147145 1.015112 27 V 0.155459 1.002796 28 V 0.189525 1.118329 29 V 0.193752 1.063267 30 V 0.196010 1.244996 31 V 0.265211 0.915116 32 V 0.265562 0.848007 33 V 0.269315 1.001251 34 V 0.270441 0.962635 35 V 0.294414 1.356772 36 V 0.297247 1.261002 37 V 0.423272 1.572353 38 V 0.452366 1.348219 39 V 0.459633 1.308556 40 V 0.471733 1.323161 41 V 0.484158 1.576452 42 V 0.488504 1.570180 43 V 0.509334 1.893971 44 V 0.524272 2.017899 45 V 0.575502 2.644486 46 V 0.592218 2.378224 47 V 0.624076 2.164323 48 V 0.661616 2.263649 49 V 0.719468 2.270721 50 V 0.750681 2.291218 51 V 0.765273 2.319269 52 V 0.814860 2.210557 53 V 0.831075 2.186539 54 V 0.835241 2.121459 55 V 0.853852 2.181112 56 V 0.866011 2.281240 57 V 0.887921 2.132566 58 V 0.900764 2.088419 59 V 0.943628 2.106335 60 V 0.949907 2.161039 61 V 1.021934 2.452920 62 V 1.034265 1.945042 63 V 1.049098 1.966017 64 V 1.075041 1.992855 65 V 1.148117 2.030126 66 V 1.173714 2.053653 67 V 1.177153 2.047235 68 V 1.180906 2.056796 69 V 1.235088 2.325438 70 V 1.239162 2.309703 71 V 1.272558 2.224079 72 V 1.273001 2.209813 73 V 1.475584 2.468428 74 V 1.508335 2.814149 75 V 1.642045 2.954287 76 V 1.661043 2.946892 77 V 1.709285 2.779042 78 V 1.711458 2.766013 79 V 1.746540 2.720732 80 V 1.768827 3.001358 81 V 1.778544 3.010007 82 V 1.790493 2.744877 83 V 1.797030 3.005452 84 V 1.830242 2.776727 85 V 2.023114 3.167582 86 V 2.064693 3.176824 87 V 2.166796 3.334940 88 V 2.205896 3.337719 89 V 2.217760 3.493809 90 V 2.227063 3.431647 91 V 2.242886 3.376315 92 V 2.262025 3.527693 93 V 2.288184 3.411188 94 V 2.317164 3.114255 95 V 2.338285 3.136226 96 V 2.342972 3.135351 97 V 2.345608 3.754547 98 V 2.357120 3.687121 99 V 2.387354 3.345008 100 V 2.484689 3.409171 101 V 2.519130 3.437518 102 V 2.538029 3.588513 103 V 2.539253 3.598245 104 V 2.597692 3.532503 105 V 2.688952 4.204122 106 V 2.784413 3.948240 107 V 2.800417 3.984699 108 V 3.001502 4.268419 109 V 3.115108 4.443881 110 V 3.125046 4.447217 111 V 3.129384 4.602222 112 V 3.340141 5.146923 113 V 3.367322 5.335463 114 V 3.518582 6.444023 115 V 3.544549 7.165810 116 V 3.567127 7.495290 117 V 3.779608 7.090837 118 V 4.362403 10.044585 119 V 4.412779 10.064581 120 V 4.468615 9.993595 Total kinetic energy from orbitals= 1.905185056942D+02 Exact polarizability: 87.138 -0.001 95.713 0.000 0.001 30.754 Approx polarizability: 124.306 -0.002 171.077 -0.001 0.005 48.093 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) -0.04234 -47.59566 -16.98332 -15.87620 2 C(13) 0.05499 61.81914 22.05861 20.62065 3 C(13) 0.05499 61.81934 22.05868 20.62071 4 H(1) 0.00580 25.92207 9.24964 8.64667 5 H(1) -0.00084 -3.77692 -1.34770 -1.25984 6 H(1) -0.00892 -39.89136 -14.23423 -13.30632 7 H(1) -0.00157 -6.99789 -2.49702 -2.33425 8 H(1) -0.00892 -39.89180 -14.23439 -13.30647 9 H(1) -0.00084 -3.77579 -1.34730 -1.25947 10 B(11) 0.00146 2.08859 0.74526 0.69668 11 B(11) -0.00785 -11.26587 -4.01994 -3.75789 12 B(11) 0.00146 2.09050 0.74594 0.69731 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.219060 0.231133 -0.450193 2 Atom -0.311728 -0.329437 0.641165 3 Atom -0.311732 -0.329439 0.641171 4 Atom 0.027084 -0.024773 -0.002311 5 Atom -0.009688 0.012265 -0.002578 6 Atom 0.024717 -0.021236 -0.003482 7 Atom -0.005215 0.012725 -0.007510 8 Atom 0.024729 -0.021248 -0.003482 9 Atom -0.009691 0.012269 -0.002578 10 Atom -0.037059 0.008009 0.029050 11 Atom -0.007737 -0.040957 0.048695 12 Atom -0.037062 0.008001 0.029061 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.000001 0.000009 -0.000299 2 Atom -0.004004 -0.000032 -0.000012 3 Atom 0.004006 0.000550 -0.000440 4 Atom 0.000004 0.000001 0.000021 5 Atom -0.012233 0.000002 0.000000 6 Atom 0.038758 0.000000 0.000003 7 Atom -0.000001 -0.000001 -0.000020 8 Atom -0.038752 -0.000042 0.000020 9 Atom 0.012230 0.000003 0.000009 10 Atom 0.014252 -0.000060 0.000057 11 Atom 0.000003 -0.000028 0.000085 12 Atom -0.014258 0.000034 0.000042 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.4502 -60.412 -21.556 -20.151 0.0000 0.0004 1.0000 1 C(13) Bbb 0.2191 29.396 10.489 9.805 1.0000 0.0001 0.0000 Bcc 0.2311 31.016 11.067 10.346 -0.0001 1.0000 -0.0004 Baa -0.3303 -44.323 -15.816 -14.785 0.2108 0.9775 0.0000 2 C(13) Bbb -0.3109 -41.715 -14.885 -13.915 0.9775 -0.2108 0.0000 Bcc 0.6412 86.038 30.701 28.699 0.0000 0.0000 1.0000 Baa -0.3303 -44.324 -15.816 -14.785 -0.2109 0.9775 0.0006 3 C(13) Bbb -0.3109 -41.716 -14.885 -13.915 0.9775 0.2109 -0.0005 Bcc 0.6412 86.039 30.701 28.700 0.0006 -0.0005 1.0000 Baa -0.0248 -13.218 -4.716 -4.409 -0.0001 1.0000 -0.0009 4 H(1) Bbb -0.0023 -1.233 -0.440 -0.411 0.0000 0.0009 1.0000 Bcc 0.0271 14.451 5.156 4.820 1.0000 0.0001 0.0000 Baa -0.0151 -8.081 -2.884 -2.696 0.9132 0.4075 -0.0001 5 H(1) Bbb -0.0026 -1.375 -0.491 -0.459 0.0001 0.0001 1.0000 Bcc 0.0177 9.457 3.374 3.154 -0.4075 0.9132 0.0000 Baa -0.0433 -23.111 -8.247 -7.709 -0.4950 0.8689 -0.0001 6 H(1) Bbb -0.0035 -1.858 -0.663 -0.620 -0.0001 0.0000 1.0000 Bcc 0.0468 24.969 8.910 8.329 0.8689 0.4950 0.0000 Baa -0.0075 -4.007 -1.430 -1.337 0.0003 0.0010 1.0000 7 H(1) Bbb -0.0052 -2.783 -0.993 -0.928 1.0000 0.0000 -0.0003 Bcc 0.0127 6.790 2.423 2.265 0.0000 1.0000 -0.0010 Baa -0.0433 -23.112 -8.247 -7.709 0.4949 0.8690 0.0001 8 H(1) Bbb -0.0035 -1.858 -0.663 -0.620 0.0008 -0.0005 1.0000 Bcc 0.0468 24.969 8.910 8.329 0.8690 -0.4949 -0.0009 Baa -0.0151 -8.081 -2.884 -2.696 0.9133 -0.4074 0.0001 9 H(1) Bbb -0.0026 -1.376 -0.491 -0.459 -0.0003 -0.0004 1.0000 Bcc 0.0177 9.457 3.374 3.154 0.4074 0.9133 0.0005 Baa -0.0412 -7.052 -2.516 -2.352 0.9605 -0.2783 0.0010 10 B(11) Bbb 0.0121 2.078 0.742 0.693 0.2783 0.9605 -0.0023 Bcc 0.0291 4.974 1.775 1.659 -0.0004 0.0025 1.0000 Baa -0.0410 -7.013 -2.502 -2.339 -0.0001 1.0000 -0.0009 11 B(11) Bbb -0.0077 -1.325 -0.473 -0.442 1.0000 0.0001 0.0005 Bcc 0.0487 8.337 2.975 2.781 -0.0005 0.0009 1.0000 Baa -0.0412 -7.053 -2.517 -2.353 0.9605 0.2784 -0.0006 12 B(11) Bbb 0.0121 2.077 0.741 0.693 -0.2784 0.9605 -0.0018 Bcc 0.0291 4.976 1.775 1.660 0.0001 0.0019 1.0000 --------------------------------------------------------------------------------- ******************************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: Borazine Freq and MOs Storage needed: 43764 in NPA, 58119 in NBO ( 805305552 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy -------------------------------------------- 1 C 1 S Cor( 1S) 1.99919 2 C 1 S Val( 2S) 1.22969 3 C 1 S Ryd( 3S) 0.00037 4 C 1 S Ryd( 4S) 0.00000 5 C 1 px Val( 2p) 1.38159 6 C 1 px Ryd( 3p) 0.00100 7 C 1 py Val( 2p) 1.26105 8 C 1 py Ryd( 3p) 0.00264 9 C 1 pz Val( 2p) 0.59207 10 C 1 pz Ryd( 3p) 0.00004 11 C 1 dxy Ryd( 3d) 0.00023 12 C 1 dxz Ryd( 3d) 0.00004 13 C 1 dyz Ryd( 3d) 0.00008 14 C 1 dx2y2 Ryd( 3d) 0.00085 15 C 1 dz2 Ryd( 3d) 0.00033 16 C 2 S Cor( 1S) 1.99916 17 C 2 S Val( 2S) 1.21368 18 C 2 S Ryd( 3S) 0.00044 19 C 2 S Ryd( 4S) 0.00001 20 C 2 px Val( 2p) 1.29258 21 C 2 px Ryd( 3p) 0.00238 22 C 2 py Val( 2p) 1.35460 23 C 2 py Ryd( 3p) 0.00158 24 C 2 pz Val( 2p) 0.76017 25 C 2 pz Ryd( 3p) 0.00009 26 C 2 dxy Ryd( 3d) 0.00062 27 C 2 dxz Ryd( 3d) 0.00006 28 C 2 dyz Ryd( 3d) 0.00005 29 C 2 dx2y2 Ryd( 3d) 0.00034 30 C 2 dz2 Ryd( 3d) 0.00038 31 C 3 S Cor( 1S) 1.99916 32 C 3 S Val( 2S) 1.21367 33 C 3 S Ryd( 3S) 0.00044 34 C 3 S Ryd( 4S) 0.00001 35 C 3 px Val( 2p) 1.29257 36 C 3 px Ryd( 3p) 0.00238 37 C 3 py Val( 2p) 1.35461 38 C 3 py Ryd( 3p) 0.00158 39 C 3 pz Val( 2p) 0.76018 40 C 3 pz Ryd( 3p) 0.00009 41 C 3 dxy Ryd( 3d) 0.00062 42 C 3 dxz Ryd( 3d) 0.00006 43 C 3 dyz Ryd( 3d) 0.00005 44 C 3 dx2y2 Ryd( 3d) 0.00034 45 C 3 dz2 Ryd( 3d) 0.00038 46 H 4 S Val( 1S) 0.78016 47 H 4 S Ryd( 2S) 0.00110 48 H 4 px Ryd( 2p) 0.00020 49 H 4 py Ryd( 2p) 0.00045 50 H 4 pz Ryd( 2p) 0.00006 51 H 5 S Val( 1S) 1.05435 52 H 5 S Ryd( 2S) 0.00022 53 H 5 px Ryd( 2p) 0.00031 54 H 5 py Ryd( 2p) 0.00012 55 H 5 pz Ryd( 2p) 0.00001 56 H 6 S Val( 1S) 0.77698 57 H 6 S Ryd( 2S) 0.00096 58 H 6 px Ryd( 2p) 0.00037 59 H 6 py Ryd( 2p) 0.00025 60 H 6 pz Ryd( 2p) 0.00008 61 H 7 S Val( 1S) 1.07206 62 H 7 S Ryd( 2S) 0.00023 63 H 7 px Ryd( 2p) 0.00001 64 H 7 py Ryd( 2p) 0.00044 65 H 7 pz Ryd( 2p) 0.00000 66 H 8 S Val( 1S) 0.77698 67 H 8 S Ryd( 2S) 0.00096 68 H 8 px Ryd( 2p) 0.00037 69 H 8 py Ryd( 2p) 0.00025 70 H 8 pz Ryd( 2p) 0.00008 71 H 9 S Val( 1S) 1.05435 72 H 9 S Ryd( 2S) 0.00022 73 H 9 px Ryd( 2p) 0.00031 74 H 9 py Ryd( 2p) 0.00012 75 H 9 pz Ryd( 2p) 0.00001 76 B 10 S Cor( 1S) 1.99932 77 B 10 S Val( 2S) 0.75528 78 B 10 S Ryd( 3S) 0.00047 79 B 10 S Ryd( 4S) 0.00011 80 B 10 px Val( 2p) 0.79691 81 B 10 px Ryd( 3p) 0.00377 82 B 10 py Val( 2p) 0.73410 83 B 10 py Ryd( 3p) 0.00432 84 B 10 pz Val( 2p) 0.34457 85 B 10 pz Ryd( 3p) 0.00088 86 B 10 dxy Ryd( 3d) 0.00104 87 B 10 dxz Ryd( 3d) 0.00029 88 B 10 dyz Ryd( 3d) 0.00027 89 B 10 dx2y2 Ryd( 3d) 0.00099 90 B 10 dz2 Ryd( 3d) 0.00033 91 B 11 S Cor( 1S) 1.99937 92 B 11 S Val( 2S) 0.78030 93 B 11 S Ryd( 3S) 0.00042 94 B 11 S Ryd( 4S) 0.00010 95 B 11 px Val( 2p) 0.66235 96 B 11 px Ryd( 3p) 0.00368 97 B 11 py Val( 2p) 0.82396 98 B 11 py Ryd( 3p) 0.00374 99 B 11 pz Val( 2p) 0.19356 100 B 11 pz Ryd( 3p) 0.00057 101 B 11 dxy Ryd( 3d) 0.00112 102 B 11 dxz Ryd( 3d) 0.00039 103 B 11 dyz Ryd( 3d) 0.00026 104 B 11 dx2y2 Ryd( 3d) 0.00112 105 B 11 dz2 Ryd( 3d) 0.00038 106 B 12 S Cor( 1S) 1.99932 107 B 12 S Val( 2S) 0.75527 108 B 12 S Ryd( 3S) 0.00047 109 B 12 S Ryd( 4S) 0.00011 110 B 12 px Val( 2p) 0.79693 111 B 12 px Ryd( 3p) 0.00377 112 B 12 py Val( 2p) 0.73408 113 B 12 py Ryd( 3p) 0.00432 114 B 12 pz Val( 2p) 0.34457 115 B 12 pz Ryd( 3p) 0.00088 116 B 12 dxy Ryd( 3d) 0.00104 117 B 12 dxz Ryd( 3d) 0.00029 118 B 12 dyz Ryd( 3d) 0.00027 119 B 12 dx2y2 Ryd( 3d) 0.00099 120 B 12 dz2 Ryd( 3d) 0.00033 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.46918 1.99919 4.46440 0.00559 6.46918 C 2 -0.62612 1.99916 4.62102 0.00594 6.62612 C 3 -0.62613 1.99916 4.62103 0.00594 6.62613 H 4 0.21804 0.00000 0.78016 0.00180 0.78196 H 5 -0.05500 0.00000 1.05435 0.00065 1.05500 H 6 0.22136 0.00000 0.77698 0.00166 0.77864 H 7 -0.07273 0.00000 1.07206 0.00067 1.07273 H 8 0.22136 0.00000 0.77698 0.00166 0.77864 H 9 -0.05500 0.00000 1.05435 0.00065 1.05500 B 10 0.35737 1.99932 2.63085 0.01246 4.64263 B 11 0.52867 1.99937 2.46018 0.01179 4.47133 B 12 0.35736 1.99932 2.63086 0.01246 4.64264 ======================================================================= * Total * 0.00000 11.99551 26.94322 0.06127 39.00000 Natural Population -------------------------------------------------------- Core 11.99551 ( 99.9626% of 12) Valence 26.94322 ( 99.7897% of 27) Natural Minimal Basis 38.93873 ( 99.8429% of 39) Natural Rydberg Basis 0.06127 ( 0.1571% of 39) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 1.23)2p( 3.23) C 2 [core]2S( 1.21)2p( 3.41) C 3 [core]2S( 1.21)2p( 3.41) H 4 1S( 0.78) H 5 1S( 1.05) H 6 1S( 0.78) H 7 1S( 1.07) H 8 1S( 0.78) H 9 1S( 1.05) B 10 [core]2S( 0.76)2p( 1.88)3p( 0.01) B 11 [core]2S( 0.78)2p( 1.68)3p( 0.01) B 12 [core]2S( 0.76)2p( 1.88)3p( 0.01) *************************************************** ******* Alpha spin orbitals ******* *************************************************** NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 0.99958 -10.06678 2 C 1 S Val( 2S) 0.60645 -0.33215 3 C 1 S Ryd( 3S) 0.00017 1.18883 4 C 1 S Ryd( 4S) 0.00000 4.22236 5 C 1 px Val( 2p) 0.68734 -0.13446 6 C 1 px Ryd( 3p) 0.00048 0.90819 7 C 1 py Val( 2p) 0.62657 -0.07384 8 C 1 py Ryd( 3p) 0.00136 1.04954 9 C 1 pz Val( 2p) 0.08186 -0.08135 10 C 1 pz Ryd( 3p) 0.00000 0.65339 11 C 1 dxy Ryd( 3d) 0.00011 2.31699 12 C 1 dxz Ryd( 3d) 0.00004 1.88231 13 C 1 dyz Ryd( 3d) 0.00003 1.85835 14 C 1 dx2y2 Ryd( 3d) 0.00041 2.50057 15 C 1 dz2 Ryd( 3d) 0.00026 2.20237 16 C 2 S Cor( 1S) 0.99960 -10.04679 17 C 2 S Val( 2S) 0.61786 -0.35448 18 C 2 S Ryd( 3S) 0.00022 1.17919 19 C 2 S Ryd( 4S) 0.00000 4.23981 20 C 2 px Val( 2p) 0.65118 -0.09544 21 C 2 px Ryd( 3p) 0.00118 1.01835 22 C 2 py Val( 2p) 0.68072 -0.12465 23 C 2 py Ryd( 3p) 0.00079 0.93574 24 C 2 pz Val( 2p) 0.68247 -0.17526 25 C 2 pz Ryd( 3p) 0.00008 0.63043 26 C 2 dxy Ryd( 3d) 0.00032 2.46751 27 C 2 dxz Ryd( 3d) 0.00004 1.84374 28 C 2 dyz Ryd( 3d) 0.00004 1.87020 29 C 2 dx2y2 Ryd( 3d) 0.00017 2.38569 30 C 2 dz2 Ryd( 3d) 0.00005 2.18256 31 C 3 S Cor( 1S) 0.99960 -10.04679 32 C 3 S Val( 2S) 0.61785 -0.35447 33 C 3 S Ryd( 3S) 0.00022 1.17920 34 C 3 S Ryd( 4S) 0.00000 4.23982 35 C 3 px Val( 2p) 0.65118 -0.09543 36 C 3 px Ryd( 3p) 0.00118 1.01838 37 C 3 py Val( 2p) 0.68073 -0.12465 38 C 3 py Ryd( 3p) 0.00079 0.93571 39 C 3 pz Val( 2p) 0.68248 -0.17526 40 C 3 pz Ryd( 3p) 0.00008 0.63043 41 C 3 dxy Ryd( 3d) 0.00031 2.46748 42 C 3 dxz Ryd( 3d) 0.00004 1.84375 43 C 3 dyz Ryd( 3d) 0.00004 1.87020 44 C 3 dx2y2 Ryd( 3d) 0.00017 2.38573 45 C 3 dz2 Ryd( 3d) 0.00005 2.18257 46 H 4 S Val( 1S) 0.39526 0.07305 47 H 4 S Ryd( 2S) 0.00052 0.61498 48 H 4 px Ryd( 2p) 0.00010 2.40536 49 H 4 py Ryd( 2p) 0.00024 2.99375 50 H 4 pz Ryd( 2p) 0.00001 2.20226 51 H 5 S Val( 1S) 0.52623 0.02249 52 H 5 S Ryd( 2S) 0.00011 0.73620 53 H 5 px Ryd( 2p) 0.00015 2.79137 54 H 5 py Ryd( 2p) 0.00006 2.55152 55 H 5 pz Ryd( 2p) 0.00001 2.22820 56 H 6 S Val( 1S) 0.38043 0.08955 57 H 6 S Ryd( 2S) 0.00047 0.62203 58 H 6 px Ryd( 2p) 0.00017 2.85366 59 H 6 py Ryd( 2p) 0.00011 2.57501 60 H 6 pz Ryd( 2p) 0.00007 2.21700 61 H 7 S Val( 1S) 0.53442 0.00641 62 H 7 S Ryd( 2S) 0.00011 0.72584 63 H 7 px Ryd( 2p) 0.00001 2.39410 64 H 7 py Ryd( 2p) 0.00021 2.92762 65 H 7 pz Ryd( 2p) 0.00000 2.21653 66 H 8 S Val( 1S) 0.38043 0.08955 67 H 8 S Ryd( 2S) 0.00047 0.62204 68 H 8 px Ryd( 2p) 0.00017 2.85373 69 H 8 py Ryd( 2p) 0.00011 2.57494 70 H 8 pz Ryd( 2p) 0.00007 2.21700 71 H 9 S Val( 1S) 0.52623 0.02249 72 H 9 S Ryd( 2S) 0.00011 0.73620 73 H 9 px Ryd( 2p) 0.00015 2.79132 74 H 9 py Ryd( 2p) 0.00006 2.55157 75 H 9 pz Ryd( 2p) 0.00001 2.22820 76 B 10 S Cor( 1S) 0.99966 -6.63693 77 B 10 S Val( 2S) 0.37861 0.00487 78 B 10 S Ryd( 3S) 0.00023 0.72180 79 B 10 S Ryd( 4S) 0.00006 3.23204 80 B 10 px Val( 2p) 0.40187 0.14948 81 B 10 px Ryd( 3p) 0.00194 0.56891 82 B 10 py Val( 2p) 0.36332 0.14040 83 B 10 py Ryd( 3p) 0.00212 0.48828 84 B 10 pz Val( 2p) 0.20023 -0.01125 85 B 10 pz Ryd( 3p) 0.00049 0.45425 86 B 10 dxy Ryd( 3d) 0.00052 2.04510 87 B 10 dxz Ryd( 3d) 0.00006 1.46227 88 B 10 dyz Ryd( 3d) 0.00027 1.48532 89 B 10 dx2y2 Ryd( 3d) 0.00049 1.96405 90 B 10 dz2 Ryd( 3d) 0.00015 1.81848 91 B 11 S Cor( 1S) 0.99968 -6.66424 92 B 11 S Val( 2S) 0.38939 -0.02373 93 B 11 S Ryd( 3S) 0.00020 0.60502 94 B 11 S Ryd( 4S) 0.00005 3.37206 95 B 11 px Val( 2p) 0.32427 0.12946 96 B 11 px Ryd( 3p) 0.00188 0.43930 97 B 11 py Val( 2p) 0.41018 0.15765 98 B 11 py Ryd( 3p) 0.00197 0.62964 99 B 11 pz Val( 2p) 0.14966 -0.02107 100 B 11 pz Ryd( 3p) 0.00030 0.44733 101 B 11 dxy Ryd( 3d) 0.00052 1.89111 102 B 11 dxz Ryd( 3d) 0.00039 1.46214 103 B 11 dyz Ryd( 3d) 0.00018 1.43152 104 B 11 dx2y2 Ryd( 3d) 0.00055 2.03666 105 B 11 dz2 Ryd( 3d) 0.00013 1.78786 106 B 12 S Cor( 1S) 0.99966 -6.63693 107 B 12 S Val( 2S) 0.37861 0.00487 108 B 12 S Ryd( 3S) 0.00023 0.72181 109 B 12 S Ryd( 4S) 0.00006 3.23202 110 B 12 px Val( 2p) 0.40188 0.14948 111 B 12 px Ryd( 3p) 0.00194 0.56892 112 B 12 py Val( 2p) 0.36331 0.14040 113 B 12 py Ryd( 3p) 0.00212 0.48827 114 B 12 pz Val( 2p) 0.20024 -0.01125 115 B 12 pz Ryd( 3p) 0.00049 0.45425 116 B 12 dxy Ryd( 3d) 0.00052 2.04509 117 B 12 dxz Ryd( 3d) 0.00006 1.46227 118 B 12 dyz Ryd( 3d) 0.00027 1.48533 119 B 12 dx2y2 Ryd( 3d) 0.00049 1.96406 120 B 12 dz2 Ryd( 3d) 0.00015 1.81848 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.00469 0.99958 2.00223 0.00288 3.00469 C 2 -0.63471 0.99960 2.63222 0.00289 3.63471 C 3 -0.63472 0.99960 2.63223 0.00289 3.63472 H 4 0.10386 0.00000 0.39526 0.00087 0.39614 H 5 -0.02655 0.00000 0.52623 0.00032 0.52655 H 6 0.11875 0.00000 0.38043 0.00082 0.38125 H 7 -0.03475 0.00000 0.53442 0.00033 0.53475 H 8 0.11875 0.00000 0.38043 0.00082 0.38125 H 9 -0.02655 0.00000 0.52623 0.00032 0.52655 B 10 0.14999 0.99966 1.34402 0.00633 2.35001 B 11 0.22066 0.99968 1.27349 0.00617 2.27934 B 12 0.14998 0.99966 1.34404 0.00633 2.35002 ======================================================================= * Total * -0.50000 5.99777 13.97124 0.03099 20.00000 Natural Population -------------------------------------------------------- Core 5.99777 ( 99.9629% of 6) Valence 13.97124 ( 99.7946% of 14) Natural Minimal Basis 19.96901 ( 99.8451% of 20) Natural Rydberg Basis 0.03099 ( 0.1549% of 20) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 0.61)2p( 1.40) C 2 [core]2S( 0.62)2p( 2.01) C 3 [core]2S( 0.62)2p( 2.01) H 4 1S( 0.40) H 5 1S( 0.53) H 6 1S( 0.38) H 7 1S( 0.53) H 8 1S( 0.38) H 9 1S( 0.53) B 10 [core]2S( 0.38)2p( 0.97) B 11 [core]2S( 0.39)2p( 0.88) B 12 [core]2S( 0.38)2p( 0.97) NATURAL BOND ORBITAL ANALYSIS, alpha spin orbitals: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 0.90 19.29264 0.70736 6 12 0 2 2 3 0.02 2(2) 0.90 19.29264 0.70736 6 12 0 2 2 3 0.02 3(1) 0.80 19.69388 0.30612 6 14 0 0 0 1 0.02 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 5.99778 ( 99.963% of 6) Valence Lewis 13.69611 ( 97.829% of 14) ================== ============================ Total Lewis 19.69388 ( 98.469% of 20) ----------------------------------------------------- Valence non-Lewis 0.28795 ( 1.440% of 20) Rydberg non-Lewis 0.01817 ( 0.091% of 20) ================== ============================ Total non-Lewis 0.30612 ( 1.531% of 20) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (0.99440) BD ( 1) C 1 - H 4 ( 60.54%) 0.7781* C 1 s( 25.20%)p 2.97( 74.73%)d 0.00( 0.07%) -0.0002 0.5018 -0.0142 -0.0001 -0.0001 0.0000 0.8643 0.0157 -0.0004 0.0000 0.0000 0.0000 0.0000 -0.0205 -0.0156 ( 39.46%) 0.6281* H 4 s( 99.94%)p 0.00( 0.06%) 0.9997 -0.0001 0.0000 -0.0239 0.0000 2. (0.99357) BD ( 1) C 1 - B 10 ( 66.13%) 0.8132* C 1 s( 37.35%)p 1.68( 62.63%)d 0.00( 0.02%) 0.0000 0.6111 0.0027 0.0002 0.7071 0.0014 -0.3550 0.0164 0.0003 0.0000 -0.0078 0.0000 0.0000 0.0075 -0.0098 ( 33.87%) 0.5819* B 10 s( 31.65%)p 2.16( 68.24%)d 0.00( 0.11%) -0.0002 0.5625 -0.0093 0.0009 -0.7264 -0.0064 0.3912 0.0413 0.0000 0.0000 -0.0229 0.0000 0.0000 0.0186 -0.0135 3. (0.99357) BD ( 1) C 1 - B 12 ( 66.13%) 0.8132* C 1 s( 37.35%)p 1.68( 62.63%)d 0.00( 0.02%) 0.0000 -0.6111 -0.0027 -0.0002 0.7070 0.0014 0.3551 -0.0164 -0.0001 0.0000 -0.0078 0.0000 0.0000 -0.0075 0.0098 ( 33.87%) 0.5819* B 12 s( 31.65%)p 2.16( 68.24%)d 0.00( 0.11%) 0.0002 -0.5625 0.0093 -0.0009 -0.7263 -0.0064 -0.3913 -0.0413 0.0000 0.0000 -0.0229 0.0000 0.0000 -0.0186 0.0135 4. (0.99429) BD ( 1) C 2 - H 6 ( 62.07%) 0.7879* C 2 s( 26.43%)p 2.78( 73.53%)d 0.00( 0.04%) 0.0002 -0.5140 0.0106 0.0003 0.7310 0.0120 0.4481 0.0064 0.0000 0.0000 -0.0169 0.0000 0.0000 -0.0084 0.0080 ( 37.93%) 0.6158* H 6 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0043 -0.0193 -0.0108 0.0000 5. (0.99368) BD ( 1) C 2 - B 11 ( 66.98%) 0.8184* C 2 s( 34.86%)p 1.87( 65.12%)d 0.00( 0.01%) 0.0000 0.5904 0.0089 -0.0004 0.6807 -0.0158 -0.4330 -0.0120 0.0000 0.0000 -0.0100 0.0000 0.0000 0.0047 -0.0010 ( 33.02%) 0.5746* B 11 s( 32.82%)p 2.04( 67.09%)d 0.00( 0.09%) -0.0001 0.5729 -0.0028 0.0029 -0.7059 -0.0330 0.4135 -0.0224 -0.0001 0.0000 -0.0259 0.0000 0.0000 0.0132 -0.0097 6. (0.99433) BD ( 1) C 2 - B 12 ( 66.67%) 0.8165* C 2 s( 38.63%)p 1.59( 61.35%)d 0.00( 0.01%) 0.0000 0.6215 0.0077 0.0004 -0.0422 -0.0185 0.7819 -0.0055 0.0000 0.0000 -0.0011 0.0000 0.0000 -0.0105 0.0001 ( 33.33%) 0.5773* B 12 s( 33.12%)p 2.02( 66.80%)d 0.00( 0.08%) -0.0001 0.5754 -0.0046 0.0035 -0.0037 -0.0354 -0.8163 -0.0219 0.0000 0.0000 -0.0031 0.0000 0.0000 -0.0270 -0.0084 7. (0.88321) BD ( 2) C 2 - B 12 ( 77.27%) 0.8791* C 2 s( 0.00%)p 1.00( 99.99%)d 0.00( 0.01%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9999 -0.0094 0.0000 0.0055 0.0073 0.0000 0.0000 ( 22.73%) 0.4767* B 12 s( 0.00%)p 1.00( 99.85%)d 0.00( 0.15%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9980 -0.0492 0.0000 0.0136 -0.0364 0.0000 0.0000 8. (0.99429) BD ( 1) C 3 - H 8 ( 62.07%) 0.7879* C 3 s( 26.43%)p 2.78( 73.53%)d 0.00( 0.04%) -0.0002 0.5140 -0.0106 -0.0003 0.7310 0.0120 -0.4480 -0.0064 -0.0003 0.0000 -0.0169 0.0000 0.0000 0.0084 -0.0080 ( 37.93%) 0.6158* H 8 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0043 -0.0193 0.0108 0.0000 9. (0.99433) BD ( 1) C 3 - B 10 ( 66.67%) 0.8165* C 3 s( 38.63%)p 1.59( 61.36%)d 0.00( 0.01%) 0.0000 0.6215 0.0077 0.0004 0.0421 0.0185 0.7819 -0.0055 0.0003 0.0000 0.0011 0.0000 0.0000 -0.0105 0.0001 ( 33.33%) 0.5773* B 10 s( 33.12%)p 2.02( 66.80%)d 0.00( 0.08%) -0.0001 0.5754 -0.0046 0.0035 0.0038 0.0354 -0.8163 -0.0219 -0.0003 0.0000 0.0031 0.0000 0.0000 -0.0270 -0.0084 10. (0.88320) BD ( 2) C 3 - B 10 ( 77.28%) 0.8791* C 3 s( 0.00%)p 1.00( 99.99%)d 0.00( 0.01%) 0.0000 0.0000 0.0000 0.0000 0.0002 0.0000 -0.0004 0.0000 0.9999 -0.0094 0.0000 -0.0055 0.0072 0.0000 0.0000 ( 22.72%) 0.4767* B 10 s( 0.00%)p 1.00( 99.85%)d 0.00( 0.15%) 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 -0.0003 0.0000 0.9980 -0.0492 0.0000 -0.0136 -0.0364 0.0000 0.0000 11. (0.99368) BD ( 1) C 3 - B 11 ( 66.98%) 0.8184* C 3 s( 34.87%)p 1.87( 65.12%)d 0.00( 0.01%) 0.0000 0.5904 0.0089 -0.0004 -0.6806 0.0158 -0.4331 -0.0120 0.0000 0.0000 0.0100 0.0000 0.0000 0.0047 -0.0010 ( 33.02%) 0.5746* B 11 s( 32.82%)p 2.04( 67.09%)d 0.00( 0.09%) -0.0001 0.5729 -0.0028 0.0029 0.7058 0.0330 0.4136 -0.0224 -0.0004 0.0000 0.0259 0.0000 0.0000 0.0132 -0.0097 12. (0.99438) BD ( 1) H 5 - B 12 ( 52.76%) 0.7264* H 5 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0005 0.0165 -0.0100 0.0000 ( 47.24%) 0.6873* B 12 s( 35.21%)p 1.84( 64.73%)d 0.00( 0.06%) -0.0004 0.5933 0.0097 -0.0024 -0.6855 0.0110 0.4210 -0.0096 0.0000 0.0000 -0.0208 0.0000 0.0000 0.0092 -0.0103 13. (0.99479) BD ( 1) H 7 - B 11 ( 53.60%) 0.7321* H 7 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0005 0.0000 0.0196 0.0000 ( 46.40%) 0.6811* B 11 s( 34.32%)p 1.91( 65.61%)d 0.00( 0.08%) -0.0003 0.5857 0.0069 -0.0037 0.0000 0.0000 -0.8098 0.0168 0.0004 0.0000 0.0000 0.0000 0.0000 -0.0254 -0.0105 14. (0.99438) BD ( 1) H 9 - B 10 ( 52.76%) 0.7264* H 9 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0005 -0.0165 -0.0100 0.0000 ( 47.24%) 0.6873* B 10 s( 35.21%)p 1.84( 64.73%)d 0.00( 0.06%) -0.0004 0.5933 0.0097 -0.0024 0.6854 -0.0110 0.4210 -0.0096 0.0002 0.0000 0.0208 0.0000 0.0000 0.0092 -0.0103 15. (0.99959) CR ( 1) C 1 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 16. (0.99960) CR ( 1) C 2 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0000 -0.0001 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 17. (0.99960) CR ( 1) C 3 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0000 0.0001 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 18. (0.99966) CR ( 1) B 10 s(100.00%)p 0.00( 0.00%) 1.0000 0.0004 0.0000 0.0000 0.0002 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 19. (0.99968) CR ( 1) B 11 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 0.0000 0.0000 0.0000 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 20. (0.99966) CR ( 1) B 12 s(100.00%)p 0.00( 0.00%) 1.0000 0.0004 0.0000 0.0000 -0.0002 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 21. (0.08189) LP*( 1) C 1 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0005 0.0001 0.9998 -0.0052 0.0000 0.0000 -0.0193 0.0000 0.0000 22. (0.15014) LP*( 1) B 11 s( 0.00%)p 1.00( 99.88%)d 0.00( 0.12%) 0.0000 0.0001 0.0000 0.0000 0.0002 0.0000 0.0005 0.0000 0.9984 -0.0446 0.0000 0.0000 0.0347 0.0000 0.0000 23. (0.00097) RY*( 1) C 1 s( 0.97%)p92.79( 89.68%)d 9.67( 9.35%) 0.0000 -0.0254 0.0923 -0.0225 0.0000 -0.0001 0.0066 0.9470 -0.0001 0.0001 0.0000 0.0001 0.0002 0.3053 0.0176 24. (0.00048) RY*( 2) C 1 s( 0.00%)p 1.00( 97.99%)d 0.02( 2.01%) 0.0000 0.0000 0.0000 0.0000 -0.0004 0.9899 0.0000 0.0001 0.0000 0.0003 0.1418 0.0000 0.0000 0.0000 0.0000 25. (0.00004) RY*( 3) C 1 s( 85.10%)p 0.00( 0.11%)d 0.17( 14.79%) 26. (0.00004) RY*( 4) C 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 27. (0.00002) RY*( 5) C 1 s( 0.00%)p 1.00( 2.02%)d48.45( 97.98%) 28. (0.00000) RY*( 6) C 1 s( 99.94%)p 0.00( 0.04%)d 0.00( 0.01%) 29. (0.00000) RY*( 7) C 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 30. (0.00000) RY*( 8) C 1 s( 0.00%)p 1.00( 0.04%)d99.99( 99.96%) 31. (0.00000) RY*( 9) C 1 s( 13.95%)p 0.73( 10.13%)d 5.44( 75.93%) 32. (0.00001) RY*(10) C 1 s( 0.14%)p 0.24( 0.03%)d99.99( 99.82%) 33. (0.00095) RY*( 1) C 2 s( 1.47%)p60.95( 89.77%)d 5.95( 8.76%) 0.0000 -0.0282 0.1157 -0.0236 -0.0096 -0.7596 -0.0035 -0.5662 0.0000 0.0003 -0.2565 0.0001 -0.0001 -0.1475 0.0046 34. (0.00054) RY*( 2) C 2 s( 0.02%)p99.99( 98.17%)d74.73( 1.81%) 0.0000 0.0042 0.0150 0.0006 -0.0001 0.5782 0.0037 -0.8046 0.0000 0.0002 0.1119 0.0000 0.0000 -0.0733 -0.0138 35. (0.00006) RY*( 3) C 2 s( 85.17%)p 0.00( 0.08%)d 0.17( 14.75%) 36. (0.00004) RY*( 4) C 2 s( 0.00%)p 1.00( 54.23%)d 0.84( 45.77%) 37. (0.00001) RY*( 5) C 2 s( 6.97%)p 0.39( 2.72%)d12.96( 90.31%) 38. (0.00001) RY*( 6) C 2 s( 7.26%)p 1.24( 9.03%)d11.53( 83.71%) 39. (0.00000) RY*( 7) C 2 s( 0.00%)p 1.00( 45.51%)d 1.20( 54.49%) 40. (0.00000) RY*( 8) C 2 s( 0.00%)p 1.00( 0.26%)d99.99( 99.74%) 41. (0.00000) RY*( 9) C 2 s( 97.93%)p 0.00( 0.21%)d 0.02( 1.86%) 42. (0.00000) RY*(10) C 2 s( 1.25%)p 0.01( 0.02%)d79.03( 98.73%) 43. (0.00095) RY*( 1) C 3 s( 1.47%)p60.95( 89.77%)d 5.95( 8.76%) 0.0000 -0.0282 0.1157 -0.0236 0.0096 0.7597 -0.0035 -0.5660 0.0000 0.0004 0.2565 0.0001 -0.0001 -0.1476 0.0046 44. (0.00054) RY*( 2) C 3 s( 0.02%)p99.99( 98.17%)d74.82( 1.81%) 0.0000 0.0042 0.0150 0.0006 0.0001 -0.5780 0.0037 -0.8047 0.0000 -0.0002 -0.1118 0.0000 0.0000 -0.0733 -0.0138 45. (0.00006) RY*( 3) C 3 s( 85.17%)p 0.00( 0.08%)d 0.17( 14.75%) 46. (0.00004) RY*( 4) C 3 s( 0.00%)p 1.00( 54.23%)d 0.84( 45.76%) 47. (0.00001) RY*( 5) C 3 s( 6.97%)p 0.39( 2.72%)d12.96( 90.31%) 48. (0.00001) RY*( 6) C 3 s( 7.26%)p 1.24( 9.03%)d11.53( 83.71%) 49. (0.00000) RY*( 7) C 3 s( 0.00%)p 1.00( 45.51%)d 1.20( 54.49%) 50. (0.00000) RY*( 8) C 3 s( 0.00%)p 1.00( 0.26%)d99.99( 99.74%) 51. (0.00000) RY*( 9) C 3 s( 97.93%)p 0.00( 0.21%)d 0.02( 1.86%) 52. (0.00000) RY*(10) C 3 s( 1.25%)p 0.01( 0.02%)d79.01( 98.73%) 53. (0.00053) RY*( 1) H 4 s( 99.11%)p 0.01( 0.89%) -0.0021 0.9956 0.0000 -0.0942 0.0001 54. (0.00010) RY*( 2) H 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 1.0000 0.0001 0.0002 55. (0.00001) RY*( 3) H 4 s( 0.94%)p99.99( 99.06%) 56. (0.00001) RY*( 4) H 4 s( 0.00%)p 1.00(100.00%) 57. (0.00011) RY*( 1) H 5 s( 99.87%)p 0.00( 0.13%) -0.0010 0.9993 0.0357 0.0075 0.0000 58. (0.00000) RY*( 2) H 5 s( 0.15%)p99.99( 99.85%) 59. (0.00000) RY*( 3) H 5 s( 0.02%)p99.99( 99.98%) 60. (0.00001) RY*( 4) H 5 s( 0.00%)p 1.00(100.00%) 61. (0.00047) RY*( 1) H 6 s( 99.57%)p 0.00( 0.43%) -0.0057 0.9978 0.0474 0.0455 0.0000 62. (0.00009) RY*( 2) H 6 s( 0.02%)p99.99( 99.98%) 63. (0.00007) RY*( 3) H 6 s( 0.00%)p 1.00(100.00%) 64. (0.00000) RY*( 4) H 6 s( 0.46%)p99.99( 99.54%) 65. (0.00011) RY*( 1) H 7 s( 99.92%)p 0.00( 0.08%) -0.0011 0.9996 0.0000 0.0277 0.0000 66. (0.00001) RY*( 2) H 7 s( 0.00%)p 1.00(100.00%) 67. (0.00001) RY*( 3) H 7 s( 0.12%)p99.99( 99.88%) 68. (0.00000) RY*( 4) H 7 s( 0.00%)p 1.00(100.00%) 69. (0.00047) RY*( 1) H 8 s( 99.57%)p 0.00( 0.43%) -0.0057 0.9978 -0.0474 0.0455 -0.0002 70. (0.00009) RY*( 2) H 8 s( 0.02%)p99.99( 99.98%) 71. (0.00007) RY*( 3) H 8 s( 0.00%)p 1.00(100.00%) 72. (0.00000) RY*( 4) H 8 s( 0.46%)p99.99( 99.54%) 73. (0.00011) RY*( 1) H 9 s( 99.87%)p 0.00( 0.13%) -0.0010 0.9993 -0.0357 0.0075 0.0001 74. (0.00000) RY*( 2) H 9 s( 0.16%)p99.99( 99.84%) 75. (0.00000) RY*( 3) H 9 s( 0.02%)p99.99( 99.98%) 76. (0.00001) RY*( 4) H 9 s( 0.00%)p 1.00(100.00%) 77. (0.00183) RY*( 1) B 10 s( 0.04%)p99.99( 89.88%)d99.99( 10.08%) 0.0000 0.0096 0.0176 0.0036 -0.0289 -0.7929 -0.0175 -0.5185 0.0000 0.0001 0.2771 0.0001 0.0001 0.1509 -0.0359 78. (0.00142) RY*( 2) B 10 s( 0.04%)p99.99( 98.54%)d34.81( 1.42%) 0.0000 -0.0014 -0.0142 0.0143 -0.0260 0.5348 0.0414 -0.8349 0.0000 -0.0001 -0.0798 -0.0001 0.0001 0.0883 -0.0024 79. (0.00017) RY*( 3) B 10 s( 97.23%)p 0.00( 0.37%)d 0.02( 2.39%) 0.0000 0.0022 0.9767 0.1356 -0.0132 0.0533 -0.0062 0.0256 0.0000 0.0008 0.0752 -0.0003 0.0002 0.1232 0.0558 80. (0.00007) RY*( 4) B 10 s( 6.62%)p 0.20( 1.30%)d13.91( 92.08%) 81. (0.00006) RY*( 5) B 10 s( 74.37%)p 0.02( 1.35%)d 0.33( 24.28%) 82. (0.00004) RY*( 6) B 10 s( 0.00%)p 1.00( 28.23%)d 2.54( 71.77%) 83. (0.00000) RY*( 7) B 10 s( 0.00%)p 1.00( 69.44%)d 0.44( 30.56%) 84. (0.00000) RY*( 8) B 10 s( 0.00%)p 1.00( 2.48%)d39.40( 97.52%) 85. (0.00001) RY*( 9) B 10 s( 9.53%)p 0.91( 8.66%)d 8.58( 81.81%) 86. (0.00000) RY*(10) B 10 s( 12.18%)p 0.01( 0.13%)d 7.20( 87.69%) 87. (0.00185) RY*( 1) B 11 s( 0.07%)p99.99( 89.81%)d99.99( 10.12%) 0.0000 -0.0144 0.0214 0.0047 0.0000 0.0000 -0.0403 -0.9468 0.0000 0.0000 0.0000 -0.0001 0.0001 0.3152 0.0427 88. (0.00132) RY*( 2) B 11 s( 0.00%)p 1.00( 98.33%)d 0.02( 1.67%) 0.0000 0.0000 0.0000 0.0000 -0.0416 0.9907 0.0000 0.0001 0.0000 -0.0002 -0.1293 -0.0002 0.0000 0.0000 0.0000 89. (0.00039) RY*( 3) B 11 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0001 0.0000 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 -1.0000 -0.0001 -0.0002 0.0002 90. (0.00018) RY*( 4) B 11 s( 98.14%)p 0.00( 0.02%)d 0.02( 1.84%) 0.0000 0.0005 0.9852 0.1042 0.0000 0.0000 0.0101 -0.0072 0.0000 0.0002 0.0000 0.0002 0.0000 -0.1010 0.0908 91. (0.00008) RY*( 5) B 11 s( 0.00%)p 1.00( 1.81%)d54.36( 98.19%) 92. (0.00004) RY*( 6) B 11 s( 82.13%)p 0.01( 1.18%)d 0.20( 16.69%) 93. (0.00000) RY*( 7) B 11 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 94. (0.00000) RY*( 8) B 11 s( 0.00%)p 1.00( 0.12%)d99.99( 99.88%) 95. (0.00001) RY*( 9) B 11 s( 10.46%)p 0.87( 9.06%)d 7.69( 80.47%) 96. (0.00000) RY*(10) B 11 s( 9.24%)p 0.00( 0.01%)d 9.82( 90.75%) 97. (0.00183) RY*( 1) B 12 s( 0.04%)p99.99( 89.88%)d99.99( 10.08%) 0.0000 0.0096 0.0176 0.0036 0.0289 0.7930 -0.0175 -0.5185 0.0000 0.0001 -0.2770 0.0001 0.0001 0.1509 -0.0359 98. (0.00142) RY*( 2) B 12 s( 0.04%)p99.99( 98.54%)d34.77( 1.42%) 0.0000 -0.0014 -0.0142 0.0143 0.0260 -0.5347 0.0414 -0.8349 0.0000 0.0001 0.0798 0.0000 0.0000 0.0883 -0.0024 99. (0.00017) RY*( 3) B 12 s( 97.23%)p 0.00( 0.37%)d 0.02( 2.39%) 0.0000 0.0022 0.9767 0.1356 0.0132 -0.0534 -0.0062 0.0256 0.0000 0.0003 -0.0752 0.0001 0.0001 0.1232 0.0558 100. (0.00007) RY*( 4) B 12 s( 6.62%)p 0.20( 1.30%)d13.90( 92.08%) 101. (0.00006) RY*( 5) B 12 s( 74.37%)p 0.02( 1.35%)d 0.33( 24.28%) 102. (0.00004) RY*( 6) B 12 s( 0.00%)p 1.00( 28.24%)d 2.54( 71.76%) 103. (0.00000) RY*( 7) B 12 s( 0.00%)p 1.00( 69.44%)d 0.44( 30.56%) 104. (0.00000) RY*( 8) B 12 s( 0.00%)p 1.00( 2.48%)d39.38( 97.52%) 105. (0.00001) RY*( 9) B 12 s( 9.53%)p 0.91( 8.66%)d 8.58( 81.81%) 106. (0.00000) RY*(10) B 12 s( 12.18%)p 0.01( 0.13%)d 7.20( 87.69%) 107. (0.00518) BD*( 1) C 1 - H 4 ( 39.46%) 0.6281* C 1 s( 25.20%)p 2.97( 74.73%)d 0.00( 0.07%) 0.0002 -0.5018 0.0142 0.0001 0.0001 0.0000 -0.8643 -0.0157 0.0004 0.0000 0.0000 0.0000 0.0000 0.0205 0.0156 ( 60.54%) -0.7781* H 4 s( 99.94%)p 0.00( 0.06%) -0.9997 0.0001 0.0000 0.0239 0.0000 108. (0.00496) BD*( 1) C 1 - B 10 ( 33.87%) 0.5819* C 1 s( 37.35%)p 1.68( 62.63%)d 0.00( 0.02%) 0.0000 -0.6111 -0.0027 -0.0002 -0.7071 -0.0014 0.3550 -0.0164 -0.0003 0.0000 0.0078 0.0000 0.0000 -0.0075 0.0098 ( 66.13%) -0.8132* B 10 s( 31.65%)p 2.16( 68.24%)d 0.00( 0.11%) 0.0002 -0.5625 0.0093 -0.0009 0.7264 0.0064 -0.3912 -0.0413 0.0000 0.0000 0.0229 0.0000 0.0000 -0.0186 0.0135 109. (0.00496) BD*( 1) C 1 - B 12 ( 33.87%) 0.5819* C 1 s( 37.35%)p 1.68( 62.63%)d 0.00( 0.02%) 0.0000 0.6111 0.0027 0.0002 -0.7070 -0.0014 -0.3551 0.0164 0.0001 0.0000 0.0078 0.0000 0.0000 0.0075 -0.0098 ( 66.13%) -0.8132* B 12 s( 31.65%)p 2.16( 68.24%)d 0.00( 0.11%) -0.0002 0.5625 -0.0093 0.0009 0.7263 0.0064 0.3913 0.0413 0.0000 0.0000 0.0229 0.0000 0.0000 0.0186 -0.0135 110. (0.00567) BD*( 1) C 2 - H 6 ( 37.93%) 0.6158* C 2 s( 26.43%)p 2.78( 73.53%)d 0.00( 0.04%) -0.0002 0.5140 -0.0106 -0.0003 -0.7310 -0.0120 -0.4481 -0.0064 0.0000 0.0000 0.0169 0.0000 0.0000 0.0084 -0.0080 ( 62.07%) -0.7879* H 6 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0043 0.0193 0.0108 0.0000 111. (0.00473) BD*( 1) C 2 - B 11 ( 33.02%) 0.5746* C 2 s( 34.86%)p 1.87( 65.12%)d 0.00( 0.01%) 0.0000 -0.5904 -0.0089 0.0004 -0.6807 0.0158 0.4330 0.0120 0.0000 0.0000 0.0100 0.0000 0.0000 -0.0047 0.0010 ( 66.98%) -0.8184* B 11 s( 32.82%)p 2.04( 67.09%)d 0.00( 0.09%) 0.0001 -0.5729 0.0028 -0.0029 0.7059 0.0330 -0.4135 0.0224 0.0001 0.0000 0.0259 0.0000 0.0000 -0.0132 0.0097 112. (0.00436) BD*( 1) C 2 - B 12 ( 33.33%) 0.5773* C 2 s( 38.63%)p 1.59( 61.35%)d 0.00( 0.01%) 0.0000 -0.6215 -0.0077 -0.0004 0.0422 0.0185 -0.7819 0.0055 0.0000 0.0000 0.0011 0.0000 0.0000 0.0105 -0.0001 ( 66.67%) -0.8165* B 12 s( 33.12%)p 2.02( 66.80%)d 0.00( 0.08%) 0.0001 -0.5754 0.0046 -0.0035 0.0037 0.0354 0.8163 0.0219 0.0000 0.0000 0.0031 0.0000 0.0000 0.0270 0.0084 113. (0.00040) BD*( 2) C 2 - B 12 ( 22.73%) 0.4767* C 2 s( 0.00%)p 1.00( 99.99%)d 0.00( 0.01%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.9999 0.0094 0.0000 -0.0055 -0.0073 0.0000 0.0000 ( 77.27%) -0.8791* B 12 s( 0.00%)p 1.00( 99.85%)d 0.00( 0.15%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.9980 0.0492 0.0000 -0.0136 0.0364 0.0000 0.0000 114. (0.00567) BD*( 1) C 3 - H 8 ( 37.93%) 0.6158* C 3 s( 26.43%)p 2.78( 73.53%)d 0.00( 0.04%) 0.0002 -0.5140 0.0106 0.0003 -0.7310 -0.0120 0.4480 0.0064 0.0003 0.0000 0.0169 0.0000 0.0000 -0.0084 0.0080 ( 62.07%) -0.7879* H 8 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0043 0.0193 -0.0108 0.0000 115. (0.00436) BD*( 1) C 3 - B 10 ( 33.33%) 0.5773* C 3 s( 38.63%)p 1.59( 61.36%)d 0.00( 0.01%) 0.0000 -0.6215 -0.0077 -0.0004 -0.0421 -0.0185 -0.7819 0.0055 -0.0003 0.0000 -0.0011 0.0000 0.0000 0.0105 -0.0001 ( 66.67%) -0.8165* B 10 s( 33.12%)p 2.02( 66.80%)d 0.00( 0.08%) 0.0001 -0.5754 0.0046 -0.0035 -0.0038 -0.0354 0.8163 0.0219 0.0003 0.0000 -0.0031 0.0000 0.0000 0.0270 0.0084 116. (0.00040) BD*( 2) C 3 - B 10 ( 22.72%) 0.4767* C 3 s( 0.00%)p 1.00( 99.99%)d 0.00( 0.01%) 0.0000 0.0000 0.0000 0.0000 -0.0002 0.0000 0.0004 0.0000 -0.9999 0.0094 0.0000 0.0055 -0.0072 0.0000 0.0000 ( 77.28%) -0.8791* B 10 s( 0.00%)p 1.00( 99.85%)d 0.00( 0.15%) 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0003 0.0000 -0.9980 0.0492 0.0000 0.0136 0.0364 0.0000 0.0000 117. (0.00473) BD*( 1) C 3 - B 11 ( 33.02%) 0.5746* C 3 s( 34.87%)p 1.87( 65.12%)d 0.00( 0.01%) 0.0000 -0.5904 -0.0089 0.0004 0.6806 -0.0158 0.4331 0.0120 0.0000 0.0000 -0.0100 0.0000 0.0000 -0.0047 0.0010 ( 66.98%) -0.8184* B 11 s( 32.82%)p 2.04( 67.09%)d 0.00( 0.09%) 0.0001 -0.5729 0.0028 -0.0029 -0.7058 -0.0330 -0.4136 0.0224 0.0004 0.0000 -0.0259 0.0000 0.0000 -0.0132 0.0097 118. (0.00376) BD*( 1) H 5 - B 12 ( 47.24%) 0.6873* H 5 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0005 -0.0165 0.0100 0.0000 ( 52.76%) -0.7264* B 12 s( 35.21%)p 1.84( 64.73%)d 0.00( 0.06%) 0.0004 -0.5933 -0.0097 0.0024 0.6855 -0.0110 -0.4210 0.0096 0.0000 0.0000 0.0208 0.0000 0.0000 -0.0092 0.0103 119. (0.00299) BD*( 1) H 7 - B 11 ( 46.40%) 0.6811* H 7 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0005 0.0000 -0.0196 0.0000 ( 53.60%) -0.7321* B 11 s( 34.32%)p 1.91( 65.61%)d 0.00( 0.08%) 0.0003 -0.5857 -0.0069 0.0037 0.0000 0.0000 0.8098 -0.0168 -0.0004 0.0000 0.0000 0.0000 0.0000 0.0254 0.0105 120. (0.00376) BD*( 1) H 9 - B 10 ( 47.24%) 0.6873* H 9 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0005 0.0165 0.0100 0.0000 ( 52.76%) -0.7264* B 10 s( 35.21%)p 1.84( 64.73%)d 0.00( 0.06%) 0.0004 -0.5933 -0.0097 0.0024 -0.6854 0.0110 -0.4210 0.0096 -0.0002 0.0000 -0.0208 0.0000 0.0000 -0.0092 0.0103 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 ======================================================================================== 2. BD ( 1) C 1 - B 10 90.0 332.5 90.0 334.5 2.0 90.0 149.4 3.0 3. BD ( 1) C 1 - B 12 90.0 207.5 90.0 205.6 2.0 90.0 30.6 3.0 5. BD ( 1) C 2 - B 11 90.0 329.5 90.0 326.2 3.3 90.0 152.1 2.6 6. BD ( 1) C 2 - B 12 90.0 91.1 90.0 94.5 3.4 90.0 267.3 3.8 7. BD ( 2) C 2 - B 12 90.0 91.1 0.0 0.0 90.0 0.0 0.0 90.0 9. BD ( 1) C 3 - B 10 90.0 88.9 90.0 85.5 3.4 90.0 272.7 3.8 10. BD ( 2) C 3 - B 10 90.0 88.9 0.0 0.0 90.0 0.0 0.0 90.0 11. BD ( 1) C 3 - B 11 90.0 210.5 90.0 213.8 3.3 90.0 27.9 2.6 22. LP*( 1) B 11 -- -- 0.0 0.0 -- -- -- -- Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.25 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 - H 4 / 77. RY*( 1) B 10 0.36 1.26 0.027 1. BD ( 1) C 1 - H 4 / 97. RY*( 1) B 12 0.36 1.26 0.027 1. BD ( 1) C 1 - H 4 /112. BD*( 1) C 2 - B 12 0.80 1.01 0.036 1. BD ( 1) C 1 - H 4 /115. BD*( 1) C 3 - B 10 0.80 1.01 0.036 2. BD ( 1) C 1 - B 10 / 44. RY*( 2) C 3 0.31 1.49 0.027 2. BD ( 1) C 1 - B 10 / 98. RY*( 2) B 12 0.56 0.99 0.030 2. BD ( 1) C 1 - B 10 /107. BD*( 1) C 1 - H 4 0.25 1.03 0.020 2. BD ( 1) C 1 - B 10 /109. BD*( 1) C 1 - B 12 0.96 1.02 0.039 2. BD ( 1) C 1 - B 10 /114. BD*( 1) C 3 - H 8 1.06 1.03 0.042 2. BD ( 1) C 1 - B 10 /118. BD*( 1) H 5 - B 12 0.69 1.06 0.034 3. BD ( 1) C 1 - B 12 / 34. RY*( 2) C 2 0.31 1.49 0.027 3. BD ( 1) C 1 - B 12 / 78. RY*( 2) B 10 0.56 0.99 0.030 3. BD ( 1) C 1 - B 12 /107. BD*( 1) C 1 - H 4 0.25 1.03 0.020 3. BD ( 1) C 1 - B 12 /108. BD*( 1) C 1 - B 10 0.96 1.02 0.039 3. BD ( 1) C 1 - B 12 /110. BD*( 1) C 2 - H 6 1.06 1.03 0.042 3. BD ( 1) C 1 - B 12 /120. BD*( 1) H 9 - B 10 0.69 1.06 0.034 4. BD ( 1) C 2 - H 6 / 87. RY*( 1) B 11 0.35 1.27 0.027 4. BD ( 1) C 2 - H 6 / 97. RY*( 1) B 12 0.39 1.26 0.028 4. BD ( 1) C 2 - H 6 /109. BD*( 1) C 1 - B 12 0.84 0.98 0.036 4. BD ( 1) C 2 - H 6 /117. BD*( 1) C 3 - B 11 0.74 0.96 0.033 5. BD ( 1) C 2 - B 11 / 98. RY*( 2) B 12 0.72 0.99 0.034 5. BD ( 1) C 2 - B 11 /109. BD*( 1) C 1 - B 12 0.28 1.02 0.021 5. BD ( 1) C 2 - B 11 /112. BD*( 1) C 2 - B 12 0.94 1.04 0.040 5. BD ( 1) C 2 - B 11 /114. BD*( 1) C 3 - H 8 0.75 1.03 0.035 5. BD ( 1) C 2 - B 11 /118. BD*( 1) H 5 - B 12 1.05 1.06 0.042 6. BD ( 1) C 2 - B 12 / 88. RY*( 2) B 11 0.59 1.02 0.031 6. BD ( 1) C 2 - B 12 /107. BD*( 1) C 1 - H 4 0.77 1.05 0.036 6. BD ( 1) C 2 - B 12 /110. BD*( 1) C 2 - H 6 0.33 1.05 0.024 6. BD ( 1) C 2 - B 12 /111. BD*( 1) C 2 - B 11 0.82 1.01 0.036 6. BD ( 1) C 2 - B 12 /119. BD*( 1) H 7 - B 11 0.58 1.08 0.031 7. BD ( 2) C 2 - B 12 / 21. LP*( 1) C 1 8.57 0.16 0.047 7. BD ( 2) C 2 - B 12 / 22. LP*( 1) B 11 21.84 0.21 0.088 7. BD ( 2) C 2 - B 12 / 93. RY*( 7) B 11 0.36 0.69 0.021 8. BD ( 1) C 3 - H 8 / 77. RY*( 1) B 10 0.39 1.26 0.028 8. BD ( 1) C 3 - H 8 / 87. RY*( 1) B 11 0.35 1.27 0.027 8. BD ( 1) C 3 - H 8 /108. BD*( 1) C 1 - B 10 0.84 0.98 0.036 8. BD ( 1) C 3 - H 8 /111. BD*( 1) C 2 - B 11 0.74 0.96 0.033 9. BD ( 1) C 3 - B 10 / 88. RY*( 2) B 11 0.59 1.02 0.031 9. BD ( 1) C 3 - B 10 /107. BD*( 1) C 1 - H 4 0.77 1.05 0.036 9. BD ( 1) C 3 - B 10 /114. BD*( 1) C 3 - H 8 0.33 1.05 0.024 9. BD ( 1) C 3 - B 10 /117. BD*( 1) C 3 - B 11 0.82 1.01 0.036 9. BD ( 1) C 3 - B 10 /119. BD*( 1) H 7 - B 11 0.58 1.08 0.032 10. BD ( 2) C 3 - B 10 / 21. LP*( 1) C 1 8.57 0.16 0.047 10. BD ( 2) C 3 - B 10 / 22. LP*( 1) B 11 21.84 0.21 0.088 10. BD ( 2) C 3 - B 10 / 93. RY*( 7) B 11 0.36 0.69 0.021 11. BD ( 1) C 3 - B 11 / 78. RY*( 2) B 10 0.72 0.99 0.034 11. BD ( 1) C 3 - B 11 /108. BD*( 1) C 1 - B 10 0.28 1.02 0.021 11. BD ( 1) C 3 - B 11 /110. BD*( 1) C 2 - H 6 0.75 1.03 0.035 11. BD ( 1) C 3 - B 11 /115. BD*( 1) C 3 - B 10 0.94 1.04 0.040 11. BD ( 1) C 3 - B 11 /120. BD*( 1) H 9 - B 10 1.05 1.06 0.042 12. BD ( 1) H 5 - B 12 / 23. RY*( 1) C 1 0.29 1.67 0.028 12. BD ( 1) H 5 - B 12 / 33. RY*( 1) C 2 0.34 1.68 0.030 12. BD ( 1) H 5 - B 12 /108. BD*( 1) C 1 - B 10 1.08 0.86 0.038 12. BD ( 1) H 5 - B 12 /111. BD*( 1) C 2 - B 11 1.20 0.84 0.040 13. BD ( 1) H 7 - B 11 / 33. RY*( 1) C 2 0.30 1.69 0.028 13. BD ( 1) H 7 - B 11 / 43. RY*( 1) C 3 0.30 1.69 0.028 13. BD ( 1) H 7 - B 11 /112. BD*( 1) C 2 - B 12 1.02 0.90 0.038 13. BD ( 1) H 7 - B 11 /115. BD*( 1) C 3 - B 10 1.02 0.90 0.038 14. BD ( 1) H 9 - B 10 / 23. RY*( 1) C 1 0.29 1.67 0.028 14. BD ( 1) H 9 - B 10 / 43. RY*( 1) C 3 0.34 1.68 0.030 14. BD ( 1) H 9 - B 10 /109. BD*( 1) C 1 - B 12 1.08 0.86 0.038 14. BD ( 1) H 9 - B 10 /117. BD*( 1) C 3 - B 11 1.20 0.84 0.040 15. CR ( 1) C 1 / 78. RY*( 2) B 10 0.78 10.50 0.115 15. CR ( 1) C 1 / 98. RY*( 2) B 12 0.78 10.50 0.115 16. CR ( 1) C 2 / 61. RY*( 1) H 6 0.25 10.69 0.065 16. CR ( 1) C 2 / 88. RY*( 2) B 11 0.70 10.49 0.109 16. CR ( 1) C 2 / 98. RY*( 2) B 12 0.83 10.48 0.118 16. CR ( 1) C 2 /112. BD*( 1) C 2 - B 12 0.31 10.54 0.072 17. CR ( 1) C 3 / 69. RY*( 1) H 8 0.25 10.69 0.065 17. CR ( 1) C 3 / 78. RY*( 2) B 10 0.83 10.48 0.118 17. CR ( 1) C 3 / 88. RY*( 2) B 11 0.70 10.49 0.109 17. CR ( 1) C 3 /115. BD*( 1) C 3 - B 10 0.31 10.54 0.072 18. CR ( 1) B 10 / 24. RY*( 2) C 1 0.26 7.60 0.056 18. CR ( 1) B 10 / 44. RY*( 2) C 3 0.27 7.57 0.057 18. CR ( 1) B 10 / 73. RY*( 1) H 9 0.27 7.38 0.057 18. CR ( 1) B 10 /109. BD*( 1) C 1 - B 12 0.44 7.10 0.071 18. CR ( 1) B 10 /114. BD*( 1) C 3 - H 8 0.30 7.11 0.058 18. CR ( 1) B 10 /117. BD*( 1) C 3 - B 11 0.46 7.07 0.072 19. CR ( 1) B 11 / 34. RY*( 2) C 2 0.25 7.60 0.055 19. CR ( 1) B 11 / 44. RY*( 2) C 3 0.25 7.60 0.055 19. CR ( 1) B 11 / 65. RY*( 1) H 7 0.28 7.40 0.057 19. CR ( 1) B 11 /112. BD*( 1) C 2 - B 12 0.40 7.15 0.068 19. CR ( 1) B 11 /115. BD*( 1) C 3 - B 10 0.40 7.15 0.068 20. CR ( 1) B 12 / 24. RY*( 2) C 1 0.26 7.60 0.056 20. CR ( 1) B 12 / 34. RY*( 2) C 2 0.27 7.57 0.057 20. CR ( 1) B 12 / 57. RY*( 1) H 5 0.27 7.38 0.057 20. CR ( 1) B 12 /108. BD*( 1) C 1 - B 10 0.44 7.10 0.071 20. CR ( 1) B 12 /110. BD*( 1) C 2 - H 6 0.30 7.11 0.058 20. CR ( 1) B 12 /111. BD*( 1) C 2 - B 11 0.46 7.07 0.072 21. LP*( 1) C 1 / 22. LP*( 1) B 11 0.34 0.05 0.011 21. LP*( 1) C 1 /113. BD*( 2) C 2 - B 12 3.04 0.13 0.087 21. LP*( 1) C 1 /116. BD*( 2) C 3 - B 10 3.04 0.13 0.087 22. LP*( 1) B 11 / 93. RY*( 7) B 11 0.85 0.48 0.066 22. LP*( 1) B 11 /113. BD*( 2) C 2 - B 12 3.47 0.07 0.052 22. LP*( 1) B 11 /116. BD*( 2) C 3 - B 10 3.47 0.07 0.052 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C3H6B3) 1. BD ( 1) C 1 - H 4 0.99440 -0.51986 112(v),115(v),77(v),97(v) 2. BD ( 1) C 1 - B 10 0.99357 -0.55375 114(v),109(g),118(v),98(v) 44(v),107(g) 3. BD ( 1) C 1 - B 12 0.99357 -0.55375 110(v),108(g),120(v),78(v) 34(v),107(g) 4. BD ( 1) C 2 - H 6 0.99429 -0.51846 109(v),117(v),97(v),87(v) 5. BD ( 1) C 2 - B 11 0.99368 -0.55348 118(v),112(g),114(v),98(v) 109(v) 6. BD ( 1) C 2 - B 12 0.99433 -0.57599 111(g),107(v),88(v),119(v) 110(g) 7. BD ( 2) C 2 - B 12 0.88321 -0.23928 22(v),21(v),93(v) 8. BD ( 1) C 3 - H 8 0.99429 -0.51846 108(v),111(v),77(v),87(v) 9. BD ( 1) C 3 - B 10 0.99433 -0.57598 117(g),107(v),88(v),119(v) 114(g) 10. BD ( 2) C 3 - B 10 0.88320 -0.23928 22(v),21(v),93(v) 11. BD ( 1) C 3 - B 11 0.99368 -0.55350 120(v),115(g),110(v),78(v) 108(v) 12. BD ( 1) H 5 - B 12 0.99438 -0.40145 111(v),108(v),33(v),23(v) 13. BD ( 1) H 7 - B 11 0.99479 -0.41142 115(v),112(v),33(v),43(v) 14. BD ( 1) H 9 - B 10 0.99438 -0.40145 117(v),109(v),43(v),23(v) 15. CR ( 1) C 1 0.99959 -10.06693 78(v),98(v) 16. CR ( 1) C 2 0.99960 -10.04705 98(v),88(v),112(g),61(v) 17. CR ( 1) C 3 0.99960 -10.04704 78(v),88(v),115(g),69(v) 18. CR ( 1) B 10 0.99966 -6.63728 117(v),109(v),114(v),73(v) 44(v),24(v) 19. CR ( 1) B 11 0.99968 -6.66453 112(v),115(v),65(v),34(v) 44(v) 20. CR ( 1) B 12 0.99966 -6.63728 111(v),108(v),110(v),57(v) 34(v),24(v) 21. LP*( 1) C 1 0.08189 -0.08078 22. LP*( 1) B 11 0.15014 -0.02631 116(v),113(v),93(g) 23. RY*( 1) C 1 0.00097 1.26632 24. RY*( 2) C 1 0.00048 0.96051 25. RY*( 3) C 1 0.00004 1.35377 26. RY*( 4) C 1 0.00004 1.88231 27. RY*( 5) C 1 0.00002 2.26321 28. RY*( 6) C 1 0.00000 4.21874 29. RY*( 7) C 1 0.00000 0.65393 30. RY*( 8) C 1 0.00000 1.85724 31. RY*( 9) C 1 0.00000 2.11129 32. RY*( 10) C 1 0.00001 2.20982 33. RY*( 1) C 2 0.00095 1.27726 34. RY*( 2) C 2 0.00054 0.93705 35. RY*( 3) C 2 0.00006 1.39811 36. RY*( 4) C 2 0.00004 1.15977 37. RY*( 5) C 2 0.00001 2.31954 38. RY*( 6) C 2 0.00001 2.18573 39. RY*( 7) C 2 0.00000 1.32017 40. RY*( 8) C 2 0.00000 1.86475 41. RY*( 9) C 2 0.00000 4.15979 42. RY*( 10) C 2 0.00000 2.12945 43. RY*( 1) C 3 0.00095 1.27727 44. RY*( 2) C 3 0.00054 0.93704 45. RY*( 3) C 3 0.00006 1.39810 46. RY*( 4) C 3 0.00004 1.15975 47. RY*( 5) C 3 0.00001 2.31956 48. RY*( 6) C 3 0.00001 2.18574 49. RY*( 7) C 3 0.00000 1.32020 50. RY*( 8) C 3 0.00000 1.86474 51. RY*( 9) C 3 0.00000 4.15980 52. RY*( 10) C 3 0.00000 2.12945 53. RY*( 1) H 4 0.00053 0.65675 54. RY*( 2) H 4 0.00010 2.40536 55. RY*( 3) H 4 0.00001 2.94699 56. RY*( 4) H 4 0.00001 2.20226 57. RY*( 1) H 5 0.00011 0.74235 58. RY*( 2) H 5 0.00000 2.78256 59. RY*( 3) H 5 0.00000 2.55147 60. RY*( 4) H 5 0.00001 2.22820 61. RY*( 1) H 6 0.00047 0.64464 62. RY*( 2) H 6 0.00009 2.41498 63. RY*( 3) H 6 0.00007 2.21700 64. RY*( 4) H 6 0.00000 2.98390 65. RY*( 1) H 7 0.00011 0.73117 66. RY*( 2) H 7 0.00001 2.39410 67. RY*( 3) H 7 0.00001 2.91959 68. RY*( 4) H 7 0.00000 2.21653 69. RY*( 1) H 8 0.00047 0.64464 70. RY*( 2) H 8 0.00009 2.41498 71. RY*( 3) H 8 0.00007 2.21700 72. RY*( 4) H 8 0.00000 2.98390 73. RY*( 1) H 9 0.00011 0.74235 74. RY*( 2) H 9 0.00000 2.78251 75. RY*( 3) H 9 0.00000 2.55152 76. RY*( 4) H 9 0.00001 2.22820 77. RY*( 1) B 10 0.00183 0.74400 78. RY*( 2) B 10 0.00142 0.43739 79. RY*( 3) B 10 0.00017 0.63176 80. RY*( 4) B 10 0.00007 2.00067 81. RY*( 5) B 10 0.00006 3.11438 82. RY*( 6) B 10 0.00004 1.16711 83. RY*( 7) B 10 0.00000 0.79376 84. RY*( 8) B 10 0.00000 1.44655 85. RY*( 9) B 10 0.00001 2.03779 86. RY*( 10) B 10 0.00000 1.84480 87. RY*( 1) B 11 0.00185 0.75319 88. RY*( 2) B 11 0.00132 0.44034 89. RY*( 3) B 11 0.00039 1.46214 90. RY*( 4) B 11 0.00018 0.59896 91. RY*( 5) B 11 0.00008 1.87124 92. RY*( 6) B 11 0.00004 3.23935 93. RY*( 7) B 11 0.00000 0.45429 94. RY*( 8) B 11 0.00000 1.42981 95. RY*( 9) B 11 0.00001 2.03893 96. RY*( 10) B 11 0.00000 1.79590 97. RY*( 1) B 12 0.00183 0.74400 98. RY*( 2) B 12 0.00142 0.43740 99. RY*( 3) B 12 0.00017 0.63177 100. RY*( 4) B 12 0.00007 2.00068 101. RY*( 5) B 12 0.00006 3.11436 102. RY*( 6) B 12 0.00004 1.16705 103. RY*( 7) B 12 0.00000 0.79382 104. RY*( 8) B 12 0.00000 1.44654 105. RY*( 9) B 12 0.00001 2.03780 106. RY*( 10) B 12 0.00000 1.84480 107. BD*( 1) C 1 - H 4 0.00518 0.47185 108. BD*( 1) C 1 - B 10 0.00496 0.46161 109. BD*( 1) C 1 - B 12 0.00496 0.46160 110. BD*( 1) C 2 - H 6 0.00567 0.47692 111. BD*( 1) C 2 - B 11 0.00473 0.43671 112. BD*( 1) C 2 - B 12 0.00436 0.48977 113. BD*( 2) C 2 - B 12 0.00040 0.04690 114. BD*( 1) C 3 - H 8 0.00567 0.47692 115. BD*( 1) C 3 - B 10 0.00436 0.48976 116. BD*( 2) C 3 - B 10 0.00040 0.04690 117. BD*( 1) C 3 - B 11 0.00473 0.43674 118. BD*( 1) H 5 - B 12 0.00376 0.50914 119. BD*( 1) H 7 - B 11 0.00299 0.50186 120. BD*( 1) H 9 - B 10 0.00376 0.50914 ------------------------------- Total Lewis 19.69388 ( 98.4694%) Valence non-Lewis 0.28795 ( 1.4397%) Rydberg non-Lewis 0.01817 ( 0.0908%) ------------------------------- Total unit 1 20.00000 (100.0000%) Charge unit 1 -0.50000 *************************************************** ******* Beta spin orbitals ******* *************************************************** NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 0.99961 -10.07191 2 C 1 S Val( 2S) 0.62324 -0.36722 3 C 1 S Ryd( 3S) 0.00019 1.17603 4 C 1 S Ryd( 4S) 0.00000 4.20449 5 C 1 px Val( 2p) 0.69425 -0.14633 6 C 1 px Ryd( 3p) 0.00052 0.90381 7 C 1 py Val( 2p) 0.63447 -0.08619 8 C 1 py Ryd( 3p) 0.00129 1.04544 9 C 1 pz Val( 2p) 0.51021 -0.16722 10 C 1 pz Ryd( 3p) 0.00004 0.62544 11 C 1 dxy Ryd( 3d) 0.00012 2.31166 12 C 1 dxz Ryd( 3d) 0.00000 1.85040 13 C 1 dyz Ryd( 3d) 0.00005 1.82530 14 C 1 dx2y2 Ryd( 3d) 0.00043 2.49430 15 C 1 dz2 Ryd( 3d) 0.00007 2.15809 16 C 2 S Cor( 1S) 0.99956 -10.03962 17 C 2 S Val( 2S) 0.59582 -0.30614 18 C 2 S Ryd( 3S) 0.00022 1.19909 19 C 2 S Ryd( 4S) 0.00000 4.26444 20 C 2 px Val( 2p) 0.64139 -0.07892 21 C 2 px Ryd( 3p) 0.00120 1.02588 22 C 2 py Val( 2p) 0.67388 -0.10865 23 C 2 py Ryd( 3p) 0.00079 0.94235 24 C 2 pz Val( 2p) 0.07770 -0.05565 25 C 2 pz Ryd( 3p) 0.00001 0.66988 26 C 2 dxy Ryd( 3d) 0.00030 2.47563 27 C 2 dxz Ryd( 3d) 0.00002 1.88927 28 C 2 dyz Ryd( 3d) 0.00002 1.91533 29 C 2 dx2y2 Ryd( 3d) 0.00017 2.39346 30 C 2 dz2 Ryd( 3d) 0.00033 2.24203 31 C 3 S Cor( 1S) 0.99956 -10.03962 32 C 3 S Val( 2S) 0.59582 -0.30614 33 C 3 S Ryd( 3S) 0.00022 1.19909 34 C 3 S Ryd( 4S) 0.00000 4.26444 35 C 3 px Val( 2p) 0.64139 -0.07891 36 C 3 px Ryd( 3p) 0.00120 1.02590 37 C 3 py Val( 2p) 0.67388 -0.10866 38 C 3 py Ryd( 3p) 0.00079 0.94233 39 C 3 pz Val( 2p) 0.07770 -0.05565 40 C 3 pz Ryd( 3p) 0.00001 0.66988 41 C 3 dxy Ryd( 3d) 0.00030 2.47560 42 C 3 dxz Ryd( 3d) 0.00002 1.88928 43 C 3 dyz Ryd( 3d) 0.00002 1.91532 44 C 3 dx2y2 Ryd( 3d) 0.00017 2.39350 45 C 3 dz2 Ryd( 3d) 0.00033 2.24203 46 H 4 S Val( 1S) 0.38489 0.07583 47 H 4 S Ryd( 2S) 0.00057 0.61621 48 H 4 px Ryd( 2p) 0.00010 2.40658 49 H 4 py Ryd( 2p) 0.00021 2.99375 50 H 4 pz Ryd( 2p) 0.00005 2.20089 51 H 5 S Val( 1S) 0.52812 0.02194 52 H 5 S Ryd( 2S) 0.00011 0.73598 53 H 5 px Ryd( 2p) 0.00015 2.79104 54 H 5 py Ryd( 2p) 0.00006 2.55151 55 H 5 pz Ryd( 2p) 0.00000 2.22823 56 H 6 S Val( 1S) 0.39655 0.08510 57 H 6 S Ryd( 2S) 0.00049 0.62027 58 H 6 px Ryd( 2p) 0.00020 2.85287 59 H 6 py Ryd( 2p) 0.00014 2.57354 60 H 6 pz Ryd( 2p) 0.00001 2.21873 61 H 7 S Val( 1S) 0.53764 0.00533 62 H 7 S Ryd( 2S) 0.00012 0.72560 63 H 7 px Ryd( 2p) 0.00001 2.39362 64 H 7 py Ryd( 2p) 0.00022 2.92739 65 H 7 pz Ryd( 2p) 0.00000 2.21652 66 H 8 S Val( 1S) 0.39655 0.08510 67 H 8 S Ryd( 2S) 0.00049 0.62028 68 H 8 px Ryd( 2p) 0.00020 2.85295 69 H 8 py Ryd( 2p) 0.00014 2.57347 70 H 8 pz Ryd( 2p) 0.00001 2.21873 71 H 9 S Val( 1S) 0.52812 0.02194 72 H 9 S Ryd( 2S) 0.00011 0.73598 73 H 9 px Ryd( 2p) 0.00015 2.79099 74 H 9 py Ryd( 2p) 0.00006 2.55156 75 H 9 pz Ryd( 2p) 0.00000 2.22823 76 B 10 S Cor( 1S) 0.99966 -6.63644 77 B 10 S Val( 2S) 0.37667 0.01001 78 B 10 S Ryd( 3S) 0.00024 0.72473 79 B 10 S Ryd( 4S) 0.00006 3.23396 80 B 10 px Val( 2p) 0.39505 0.15119 81 B 10 px Ryd( 3p) 0.00183 0.56836 82 B 10 py Val( 2p) 0.37078 0.14159 83 B 10 py Ryd( 3p) 0.00220 0.49022 84 B 10 pz Val( 2p) 0.14434 0.00019 85 B 10 pz Ryd( 3p) 0.00039 0.45758 86 B 10 dxy Ryd( 3d) 0.00052 2.04553 87 B 10 dxz Ryd( 3d) 0.00022 1.46478 88 B 10 dyz Ryd( 3d) 0.00000 1.49289 89 B 10 dx2y2 Ryd( 3d) 0.00049 1.96542 90 B 10 dz2 Ryd( 3d) 0.00018 1.82439 91 B 11 S Cor( 1S) 0.99969 -6.66382 92 B 11 S Val( 2S) 0.39092 -0.01507 93 B 11 S Ryd( 3S) 0.00023 0.61053 94 B 11 S Ryd( 4S) 0.00005 3.37525 95 B 11 px Val( 2p) 0.33809 0.13068 96 B 11 px Ryd( 3p) 0.00180 0.44147 97 B 11 py Val( 2p) 0.41378 0.15921 98 B 11 py Ryd( 3p) 0.00178 0.63296 99 B 11 pz Val( 2p) 0.04390 0.00099 100 B 11 pz Ryd( 3p) 0.00027 0.45345 101 B 11 dxy Ryd( 3d) 0.00060 1.89227 102 B 11 dxz Ryd( 3d) 0.00000 1.47364 103 B 11 dyz Ryd( 3d) 0.00008 1.44051 104 B 11 dx2y2 Ryd( 3d) 0.00056 2.03734 105 B 11 dz2 Ryd( 3d) 0.00025 1.79792 106 B 12 S Cor( 1S) 0.99966 -6.63643 107 B 12 S Val( 2S) 0.37666 0.01001 108 B 12 S Ryd( 3S) 0.00024 0.72475 109 B 12 S Ryd( 4S) 0.00006 3.23394 110 B 12 px Val( 2p) 0.39506 0.15119 111 B 12 px Ryd( 3p) 0.00183 0.56838 112 B 12 py Val( 2p) 0.37077 0.14158 113 B 12 py Ryd( 3p) 0.00220 0.49020 114 B 12 pz Val( 2p) 0.14433 0.00019 115 B 12 pz Ryd( 3p) 0.00039 0.45759 116 B 12 dxy Ryd( 3d) 0.00052 2.04552 117 B 12 dxz Ryd( 3d) 0.00022 1.46477 118 B 12 dyz Ryd( 3d) 0.00000 1.49290 119 B 12 dx2y2 Ryd( 3d) 0.00049 1.96544 120 B 12 dz2 Ryd( 3d) 0.00018 1.82439 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.46449 0.99961 2.46217 0.00271 3.46449 C 2 0.00859 0.99956 1.98879 0.00305 2.99141 C 3 0.00859 0.99956 1.98880 0.00305 2.99141 H 4 0.11418 0.00000 0.38489 0.00093 0.38582 H 5 -0.02844 0.00000 0.52812 0.00032 0.52844 H 6 0.10261 0.00000 0.39655 0.00083 0.39739 H 7 -0.03798 0.00000 0.53764 0.00034 0.53798 H 8 0.10261 0.00000 0.39655 0.00083 0.39739 H 9 -0.02844 0.00000 0.52812 0.00032 0.52844 B 10 0.20738 0.99966 1.28683 0.00614 2.29262 B 11 0.30801 0.99969 1.18668 0.00562 2.19199 B 12 0.20738 0.99966 1.28682 0.00614 2.29262 ======================================================================= * Total * 0.50000 5.99774 12.97198 0.03029 19.00000 Natural Population -------------------------------------------------------- Core 5.99774 ( 99.9623% of 6) Valence 12.97198 ( 99.7844% of 13) Natural Minimal Basis 18.96971 ( 99.8406% of 19) Natural Rydberg Basis 0.03029 ( 0.1594% of 19) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 0.62)2p( 1.84) C 2 [core]2S( 0.60)2p( 1.39) C 3 [core]2S( 0.60)2p( 1.39) H 4 1S( 0.38) H 5 1S( 0.53) H 6 1S( 0.40) H 7 1S( 0.54) H 8 1S( 0.40) H 9 1S( 0.53) B 10 [core]2S( 0.38)2p( 0.91) B 11 [core]2S( 0.39)2p( 0.80) B 12 [core]2S( 0.38)2p( 0.91) NATURAL BOND ORBITAL ANALYSIS, beta spin orbitals: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 0.90 18.43636 0.56364 6 12 0 1 1 0 0.04 2(2) 0.90 18.43636 0.56364 6 12 0 1 1 0 0.04 3(1) 0.80 18.43636 0.56364 6 12 0 1 1 0 0.04 4(2) 0.80 18.43636 0.56364 6 12 0 1 1 0 0.04 5(1) 0.70 18.43636 0.56364 6 12 0 1 1 0 0.04 6(2) 0.70 18.43636 0.56364 6 12 0 1 1 0 0.04 7(1) 0.60 16.11491 2.88509 6 6 0 7 0 0 0.29 The hybrids on atom 2 are linearly dependent. An eigenvalue ( 0.000003) of the hybrid overlap matrix is too small (<0.00010). PRJTHR will be raised from 0.200 to 0.250 and the NBO search repeated. The hybrids on atom 2 are linearly dependent. An eigenvalue ( 0.000003) of the hybrid overlap matrix is too small (<0.00010). PRJTHR will be raised from 0.250 to 0.300 and the NBO search repeated. 8(2) 0.60 15.96722 3.03278 6 6 0 7 0 0 0.29 9(3) 0.60 15.81951 3.18049 6 6 0 7 0 0 0.29 10(4) 0.60 15.81952 3.18048 6 6 0 7 0 0 0.29 11(5) 0.60 15.81951 3.18049 6 6 0 7 0 0 0.29 12(6) 0.60 15.81952 3.18048 6 6 0 7 0 0 0.29 13(7) 0.60 15.81951 3.18049 6 6 0 7 0 0 0.29 14(8) 0.60 15.81952 3.18048 6 6 0 7 0 0 0.29 15(9) 0.60 15.81951 3.18049 6 6 0 7 0 0 0.29 16(1) 0.50 13.88058 5.11942 6 0 0 13 0 0 0.29 17(2) 0.50 13.88058 5.11942 6 0 0 13 0 0 0.29 18(1) 0.90 18.43636 0.56364 6 12 0 1 1 0 0.04 ----------------------------------------------------------------------------- Structure accepted: RESONANCE keyword permits strongly delocalized structure -------------------------------------------------------- Core 5.99774 ( 99.962% of 6) Valence Lewis 12.43862 ( 95.682% of 13) ================== ============================ Total Lewis 18.43636 ( 97.033% of 19) ----------------------------------------------------- Valence non-Lewis 0.54629 ( 2.875% of 19) Rydberg non-Lewis 0.01734 ( 0.091% of 19) ================== ============================ Total non-Lewis 0.56364 ( 2.967% of 19) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (0.99466) BD ( 1) C 1 - H 4 ( 61.62%) 0.7850* C 1 s( 24.92%)p 3.01( 75.02%)d 0.00( 0.05%) -0.0002 0.4991 -0.0117 -0.0002 -0.0001 0.0000 0.8660 0.0148 -0.0003 0.0000 0.0000 0.0000 0.0000 -0.0207 -0.0099 ( 38.38%) 0.6195* H 4 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0035 0.0000 -0.0229 0.0000 2. (0.99406) BD ( 1) C 1 - B 10 ( 67.14%) 0.8194* C 1 s( 37.51%)p 1.67( 62.48%)d 0.00( 0.01%) 0.0000 0.6124 0.0074 0.0000 0.7071 0.0004 -0.3529 0.0168 0.0003 0.0000 -0.0079 0.0000 0.0000 0.0078 -0.0011 ( 32.86%) 0.5732* B 10 s( 31.32%)p 2.19( 68.58%)d 0.00( 0.10%) -0.0001 0.5596 -0.0060 0.0011 -0.7279 -0.0028 0.3929 0.0411 -0.0001 0.0000 -0.0226 0.0000 0.0000 0.0179 -0.0116 3. (0.99406) BD ( 1) C 1 - B 12 ( 67.14%) 0.8194* C 1 s( 37.51%)p 1.67( 62.48%)d 0.00( 0.01%) 0.0000 -0.6124 -0.0074 0.0000 0.7070 0.0004 0.3530 -0.0168 0.0000 0.0000 -0.0079 0.0000 0.0000 -0.0078 0.0011 ( 32.86%) 0.5732* B 12 s( 31.32%)p 2.19( 68.58%)d 0.00( 0.10%) 0.0001 -0.5596 0.0060 -0.0011 -0.7278 -0.0028 -0.3930 -0.0411 0.0001 0.0000 -0.0226 0.0000 0.0000 -0.0179 0.0116 4. (0.99413) BD ( 1) C 2 - H 6 ( 60.45%) 0.7775* C 2 s( 26.56%)p 2.76( 73.37%)d 0.00( 0.06%) 0.0002 -0.5152 0.0147 0.0001 0.7309 0.0131 0.4465 0.0068 0.0000 0.0000 -0.0166 0.0000 0.0000 -0.0083 0.0162 ( 39.55%) 0.6289* H 6 s( 99.94%)p 0.00( 0.06%) -0.9997 0.0013 -0.0204 -0.0116 0.0000 5. (0.99321) BD ( 1) C 2 - B 11 ( 65.85%) 0.8115* C 2 s( 34.84%)p 1.87( 65.13%)d 0.00( 0.03%) 0.0000 0.5903 0.0032 -0.0003 0.6809 -0.0146 -0.4328 -0.0126 0.0000 0.0000 -0.0099 0.0000 0.0000 0.0050 -0.0121 ( 34.15%) 0.5844* B 11 s( 33.00%)p 2.03( 66.89%)d 0.00( 0.11%) -0.0001 0.5744 -0.0076 0.0029 -0.7057 -0.0353 0.4114 -0.0182 -0.0002 0.0000 -0.0269 0.0000 0.0000 0.0130 -0.0150 6. (0.99360) BD ( 1) C 2 - B 12 ( 65.61%) 0.8100* C 2 s( 38.47%)p 1.60( 61.51%)d 0.00( 0.03%) 0.0000 0.6202 0.0010 0.0006 -0.0406 -0.0184 0.7830 -0.0040 0.0001 0.0000 -0.0007 0.0000 0.0000 -0.0101 -0.0121 ( 34.39%) 0.5864* B 12 s( 33.48%)p 1.98( 66.43%)d 0.00( 0.10%) -0.0001 0.5785 -0.0107 0.0031 -0.0032 -0.0329 -0.8139 -0.0268 0.0000 0.0000 -0.0039 0.0000 0.0000 -0.0274 -0.0140 7. (0.99413) BD ( 1) C 3 - H 8 ( 60.45%) 0.7775* C 3 s( 26.56%)p 2.76( 73.37%)d 0.00( 0.06%) -0.0002 0.5152 -0.0147 -0.0001 0.7309 0.0131 -0.4464 -0.0068 -0.0006 0.0000 -0.0166 0.0000 0.0000 0.0083 -0.0162 ( 39.55%) 0.6289* H 8 s( 99.94%)p 0.00( 0.06%) 0.9997 -0.0013 -0.0204 0.0116 0.0000 8. (0.99360) BD ( 1) C 3 - B 10 ( 65.61%) 0.8100* C 3 s( 38.47%)p 1.60( 61.51%)d 0.00( 0.03%) 0.0000 0.6202 0.0010 0.0006 0.0405 0.0184 0.7830 -0.0040 0.0004 0.0000 0.0007 0.0000 0.0000 -0.0101 -0.0121 ( 34.39%) 0.5864* B 10 s( 33.48%)p 1.98( 66.43%)d 0.00( 0.10%) -0.0001 0.5785 -0.0107 0.0031 0.0033 0.0329 -0.8139 -0.0268 -0.0002 0.0000 0.0039 0.0000 0.0000 -0.0274 -0.0140 9. (0.99321) BD ( 1) C 3 - B 11 ( 65.85%) 0.8115* C 3 s( 34.84%)p 1.87( 65.13%)d 0.00( 0.03%) 0.0000 0.5903 0.0032 -0.0003 -0.6808 0.0146 -0.4329 -0.0126 0.0001 0.0000 0.0099 0.0000 0.0000 0.0050 -0.0121 ( 34.15%) 0.5844* B 11 s( 33.00%)p 2.03( 66.89%)d 0.00( 0.11%) -0.0001 0.5744 -0.0076 0.0029 0.7057 0.0353 0.4115 -0.0182 -0.0003 0.0000 0.0270 0.0000 0.0000 0.0130 -0.0150 10. (0.99439) BD ( 1) H 5 - B 12 ( 52.95%) 0.7277* H 5 s( 99.96%)p 0.00( 0.04%) 0.9998 -0.0001 0.0167 -0.0100 0.0000 ( 47.05%) 0.6859* B 12 s( 35.17%)p 1.84( 64.77%)d 0.00( 0.06%) -0.0004 0.5930 0.0087 -0.0027 -0.6839 0.0104 0.4239 -0.0109 0.0000 0.0000 -0.0208 0.0000 0.0000 0.0092 -0.0114 11. (0.99487) BD ( 1) H 7 - B 11 ( 53.92%) 0.7343* H 7 s( 99.96%)p 0.00( 0.04%) 0.9998 -0.0003 0.0000 0.0199 0.0000 ( 46.08%) 0.6788* B 11 s( 33.95%)p 1.94( 65.97%)d 0.00( 0.08%) -0.0003 0.5826 0.0054 -0.0039 0.0000 0.0000 -0.8121 0.0164 0.0005 0.0000 0.0000 0.0000 0.0000 -0.0252 -0.0122 12. (0.99439) BD ( 1) H 9 - B 10 ( 52.95%) 0.7277* H 9 s( 99.96%)p 0.00( 0.04%) 0.9998 -0.0001 -0.0167 -0.0100 0.0000 ( 47.05%) 0.6859* B 10 s( 35.17%)p 1.84( 64.77%)d 0.00( 0.06%) -0.0004 0.5930 0.0087 -0.0027 0.6839 -0.0104 0.4240 -0.0109 0.0003 0.0000 0.0208 0.0000 0.0000 0.0092 -0.0114 13. (0.99961) CR ( 1) C 1 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 14. (0.99956) CR ( 1) C 2 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0000 -0.0001 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 15. (0.99956) CR ( 1) C 3 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0000 0.0001 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 16. (0.99966) CR ( 1) B 10 s(100.00%)p 0.00( 0.00%) 1.0000 0.0004 0.0000 0.0000 0.0002 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 17. (0.99969) CR ( 1) B 11 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 0.0000 0.0000 0.0000 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 18. (0.99966) CR ( 1) B 12 s(100.00%)p 0.00( 0.00%) 1.0000 0.0004 0.0000 0.0000 -0.0002 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 19. (0.51030) LP ( 1) C 1 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 0.0004 0.0000 0.9999 -0.0086 0.0000 0.0000 -0.0096 0.0000 0.0000 20. (0.07774) LP*( 1) C 2 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.9997 -0.0100 0.0000 0.0158 0.0139 0.0000 0.0000 21. (0.07774) LP*( 1) C 3 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 -0.0001 0.0000 0.0000 0.0005 0.0001 -0.0005 -0.0001 0.9997 -0.0100 0.0000 -0.0158 0.0139 0.0000 0.0000 22. (0.14495) LP*( 1) B 10 s( 0.00%)p 1.00( 99.84%)d 0.00( 0.16%) 0.0000 0.0000 0.0000 0.0000 -0.0003 0.0000 -0.0003 0.0000 0.9979 -0.0516 0.0000 -0.0394 -0.0016 0.0000 0.0000 23. (0.04425) LP*( 1) B 11 s( 0.00%)p 1.00( 99.82%)d 0.00( 0.18%) 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0006 0.0002 0.9960 -0.0781 0.0000 0.0000 0.0427 -0.0001 0.0000 24. (0.14495) LP*( 1) B 12 s( 0.00%)p 1.00( 99.84%)d 0.00( 0.16%) 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0001 0.0000 0.9979 -0.0516 0.0000 0.0394 -0.0016 0.0000 0.0000 25. (0.00089) RY*( 1) C 1 s( 0.65%)p99.99( 88.81%)d16.10( 10.54%) 0.0000 -0.0262 0.0724 -0.0247 0.0000 -0.0001 0.0079 0.9424 0.0000 0.0002 0.0000 0.0001 0.0001 0.3243 0.0143 26. (0.00053) RY*( 2) C 1 s( 0.00%)p 1.00( 97.62%)d 0.02( 2.38%) 0.0000 0.0000 0.0000 0.0000 0.0012 0.9880 0.0000 0.0001 0.0000 0.0003 0.1542 0.0000 0.0000 0.0000 0.0000 27. (0.00004) RY*( 3) C 1 s( 73.18%)p 0.01( 0.97%)d 0.35( 25.85%) 28. (0.00002) RY*( 4) C 1 s( 0.00%)p 1.00( 2.39%)d40.81( 97.61%) 29. (0.00000) RY*( 5) C 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 30. (0.00000) RY*( 6) C 1 s( 99.93%)p 0.00( 0.05%)d 0.00( 0.02%) 31. (0.00000) RY*( 7) C 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 32. (0.00000) RY*( 8) C 1 s( 0.00%)p 0.00( 0.01%)d 1.00( 99.99%) 33. (0.00000) RY*( 9) C 1 s( 23.31%)p 0.44( 10.17%)d 2.85( 66.53%) 34. (0.00001) RY*(10) C 1 s( 2.99%)p 0.00( 0.01%)d32.47( 97.00%) 35. (0.00096) RY*( 1) C 2 s( 1.53%)p58.63( 89.94%)d 5.56( 8.53%) 0.0000 -0.0267 0.1187 -0.0233 -0.0083 -0.7826 -0.0025 -0.5356 0.0000 0.0002 -0.2547 0.0000 -0.0001 -0.1426 0.0090 36. (0.00056) RY*( 2) C 2 s( 0.03%)p99.99( 98.59%)d48.18( 1.38%) 0.0000 -0.0037 0.0164 0.0019 0.0016 -0.5530 -0.0048 0.8247 0.0000 -0.0002 -0.0768 0.0000 0.0000 0.0887 -0.0022 37. (0.00007) RY*( 3) C 2 s( 88.89%)p 0.00( 0.07%)d 0.12( 11.04%) 38. (0.00000) RY*( 4) C 2 s( 99.94%)p 0.00( 0.05%)d 0.00( 0.01%) 39. (0.00001) RY*( 5) C 2 s( 4.21%)p 1.80( 7.58%)d20.93( 88.20%) 40. (0.00001) RY*( 6) C 2 s( 5.42%)p 0.69( 3.74%)d16.77( 90.84%) 41. (0.00000) RY*( 7) C 2 s( 0.00%)p 1.00( 0.03%)d99.99( 99.97%) 42. (0.00000) RY*( 8) C 2 s( 0.00%)p 1.00( 0.02%)d99.99( 99.98%) 43. (0.00000) RY*( 9) C 2 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 44. (0.00001) RY*(10) C 2 s( 0.10%)p 0.09( 0.01%)d99.99( 99.89%) 45. (0.00096) RY*( 1) C 3 s( 1.53%)p58.63( 89.94%)d 5.56( 8.53%) 0.0000 -0.0267 0.1187 -0.0233 0.0083 0.7827 -0.0025 -0.5354 -0.0001 0.0003 0.2547 0.0002 -0.0002 -0.1427 0.0090 46. (0.00056) RY*( 2) C 3 s( 0.03%)p99.99( 98.59%)d48.09( 1.38%) 0.0000 -0.0036 0.0164 0.0019 -0.0016 0.5528 -0.0048 0.8248 0.0000 0.0001 0.0768 0.0000 0.0000 0.0887 -0.0022 47. (0.00007) RY*( 3) C 3 s( 88.89%)p 0.00( 0.07%)d 0.12( 11.04%) 48. (0.00000) RY*( 4) C 3 s( 99.94%)p 0.00( 0.05%)d 0.00( 0.01%) 49. (0.00001) RY*( 5) C 3 s( 4.21%)p 1.80( 7.58%)d20.93( 88.20%) 50. (0.00001) RY*( 6) C 3 s( 5.42%)p 0.69( 3.75%)d16.77( 90.84%) 51. (0.00000) RY*( 7) C 3 s( 0.00%)p 1.00( 0.03%)d99.99( 99.97%) 52. (0.00000) RY*( 8) C 3 s( 0.00%)p 1.00( 0.02%)d99.99( 99.98%) 53. (0.00000) RY*( 9) C 3 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 54. (0.00001) RY*(10) C 3 s( 0.10%)p 0.09( 0.01%)d99.99( 99.89%) 55. (0.00058) RY*( 1) H 4 s( 99.73%)p 0.00( 0.27%) -0.0047 0.9986 0.0000 -0.0523 0.0000 56. (0.00010) RY*( 2) H 4 s( 0.00%)p 1.00(100.00%) 57. (0.00005) RY*( 3) H 4 s( 0.00%)p 1.00(100.00%) 58. (0.00000) RY*( 4) H 4 s( 0.33%)p99.99( 99.67%) 59. (0.00011) RY*( 1) H 5 s( 99.91%)p 0.00( 0.09%) -0.0004 0.9996 0.0292 0.0030 0.0000 60. (0.00000) RY*( 2) H 5 s( 0.11%)p99.99( 99.89%) 61. (0.00000) RY*( 3) H 5 s( 0.01%)p99.99( 99.99%) 62. (0.00000) RY*( 4) H 5 s( 0.00%)p 1.00(100.00%) 63. (0.00050) RY*( 1) H 6 s( 98.91%)p 0.01( 1.09%) -0.0012 0.9946 0.0940 0.0450 0.0001 64. (0.00010) RY*( 2) H 6 s( 0.00%)p 1.00(100.00%) -0.0004 0.0055 -0.4777 0.8785 0.0000 65. (0.00001) RY*( 3) H 6 s( 1.14%)p86.82( 98.86%) 66. (0.00001) RY*( 4) H 6 s( 0.00%)p 1.00(100.00%) 67. (0.00012) RY*( 1) H 7 s( 99.99%)p 0.00( 0.01%) 0.0002 1.0000 0.0000 0.0081 0.0000 68. (0.00001) RY*( 2) H 7 s( 0.00%)p 1.00(100.00%) 69. (0.00001) RY*( 3) H 7 s( 0.05%)p99.99( 99.95%) 70. (0.00000) RY*( 4) H 7 s( 0.00%)p 1.00(100.00%) 71. (0.00050) RY*( 1) H 8 s( 98.91%)p 0.01( 1.09%) -0.0012 0.9946 -0.0941 0.0449 0.0001 72. (0.00010) RY*( 2) H 8 s( 0.00%)p 1.00(100.00%) -0.0004 0.0055 0.4775 0.8786 0.0002 73. (0.00001) RY*( 3) H 8 s( 1.14%)p86.82( 98.86%) 74. (0.00001) RY*( 4) H 8 s( 0.00%)p 1.00(100.00%) 75. (0.00011) RY*( 1) H 9 s( 99.91%)p 0.00( 0.09%) -0.0004 0.9996 -0.0292 0.0030 0.0000 76. (0.00000) RY*( 2) H 9 s( 0.11%)p99.99( 99.89%) 77. (0.00000) RY*( 3) H 9 s( 0.01%)p99.99( 99.99%) 78. (0.00000) RY*( 4) H 9 s( 0.00%)p 1.00(100.00%) 79. (0.00181) RY*( 1) B 10 s( 0.07%)p99.99( 89.84%)d99.99( 10.09%) 0.0000 0.0079 0.0252 0.0052 -0.0335 -0.7437 -0.0086 -0.5866 0.0000 0.0001 0.2782 0.0002 0.0000 0.1493 -0.0344 80. (0.00140) RY*( 2) B 10 s( 0.07%)p99.99( 98.20%)d25.65( 1.73%) 0.0000 -0.0052 0.0217 0.0132 -0.0232 0.5998 0.0426 -0.7874 0.0000 -0.0002 -0.1015 -0.0001 0.0001 0.0811 0.0200 81. (0.00017) RY*( 3) B 10 s( 96.66%)p 0.01( 0.54%)d 0.03( 2.80%) 0.0000 0.0050 0.9738 0.1356 -0.0082 0.0340 -0.0151 0.0627 0.0000 0.0006 0.0622 0.0001 0.0000 0.1423 0.0621 82. (0.00007) RY*( 4) B 10 s( 5.52%)p 0.38( 2.10%)d16.75( 92.39%) 83. (0.00006) RY*( 5) B 10 s( 77.85%)p 0.01( 0.68%)d 0.28( 21.47%) 84. (0.00001) RY*( 6) B 10 s( 8.85%)p 0.99( 8.72%)d 9.32( 82.43%) 85. (0.00000) RY*( 7) B 10 s( 0.00%)p 1.00( 0.16%)d99.99( 99.84%) 86. (0.00000) RY*( 8) B 10 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 87. (0.00000) RY*( 9) B 10 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 88. (0.00000) RY*(10) B 10 s( 11.02%)p 0.01( 0.14%)d 8.06( 88.84%) 89. (0.00177) RY*( 1) B 11 s( 0.12%)p99.99( 88.14%)d94.78( 11.74%) 0.0000 -0.0094 0.0335 0.0052 0.0000 0.0001 -0.0367 -0.9381 0.0002 -0.0001 0.0000 -0.0001 0.0002 0.3385 0.0531 90. (0.00114) RY*( 2) B 11 s( 0.00%)p 1.00( 97.32%)d 0.03( 2.68%) 0.0000 0.0000 0.0000 0.0000 -0.0430 0.9856 0.0000 0.0001 0.0000 -0.0003 -0.1638 -0.0001 0.0000 0.0000 0.0000 91. (0.00019) RY*( 3) B 11 s( 96.51%)p 0.00( 0.02%)d 0.04( 3.46%) 0.0000 0.0083 0.9736 0.1311 0.0000 0.0000 0.0140 -0.0071 0.0000 0.0002 0.0000 0.0001 -0.0001 -0.1363 0.1266 92. (0.00009) RY*( 4) B 11 s( 0.00%)p 1.00( 2.83%)d34.37( 97.17%) 93. (0.00005) RY*( 5) B 11 s( 78.02%)p 0.01( 1.04%)d 0.27( 20.94%) 94. (0.00000) RY*( 6) B 11 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 95. (0.00000) RY*( 7) B 11 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 96. (0.00000) RY*( 8) B 11 s( 0.00%)p 1.00( 0.18%)d99.99( 99.82%) 97. (0.00001) RY*( 9) B 11 s( 8.34%)p 1.30( 10.88%)d 9.68( 80.78%) 98. (0.00000) RY*(10) B 11 s( 17.06%)p 0.00( 0.01%)d 4.86( 82.93%) 99. (0.00181) RY*( 1) B 12 s( 0.07%)p99.99( 89.84%)d99.99( 10.09%) 0.0000 0.0079 0.0252 0.0052 0.0335 0.7437 -0.0086 -0.5866 0.0000 0.0001 -0.2781 0.0000 0.0001 0.1494 -0.0344 100. (0.00140) RY*( 2) B 12 s( 0.07%)p99.99( 98.20%)d25.69( 1.73%) 0.0000 -0.0052 0.0217 0.0132 0.0232 -0.5998 0.0426 -0.7874 0.0000 0.0001 0.1016 0.0000 0.0000 0.0810 0.0200 101. (0.00017) RY*( 3) B 12 s( 96.66%)p 0.01( 0.54%)d 0.03( 2.80%) 0.0000 0.0050 0.9738 0.1356 0.0082 -0.0341 -0.0151 0.0627 0.0000 0.0003 -0.0622 0.0000 0.0000 0.1424 0.0621 102. (0.00007) RY*( 4) B 12 s( 5.52%)p 0.38( 2.10%)d16.75( 92.39%) 103. (0.00006) RY*( 5) B 12 s( 77.85%)p 0.01( 0.68%)d 0.28( 21.47%) 104. (0.00001) RY*( 6) B 12 s( 8.85%)p 0.99( 8.72%)d 9.31( 82.43%) 105. (0.00000) RY*( 7) B 12 s( 0.00%)p 1.00( 0.16%)d99.99( 99.84%) 106. (0.00000) RY*( 8) B 12 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 107. (0.00000) RY*( 9) B 12 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 108. (0.00000) RY*(10) B 12 s( 11.02%)p 0.01( 0.14%)d 8.06( 88.84%) 109. (0.00538) BD*( 1) C 1 - H 4 ( 38.38%) 0.6195* C 1 s( 24.92%)p 3.01( 75.02%)d 0.00( 0.05%) 0.0002 -0.4991 0.0117 0.0002 0.0001 0.0000 -0.8660 -0.0148 0.0003 0.0000 0.0000 0.0000 0.0000 0.0207 0.0099 ( 61.62%) -0.7850* H 4 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0035 0.0000 0.0229 0.0000 110. (0.00489) BD*( 1) C 1 - B 10 ( 32.86%) 0.5732* C 1 s( 37.51%)p 1.67( 62.48%)d 0.00( 0.01%) 0.0000 -0.6124 -0.0074 0.0000 -0.7071 -0.0004 0.3529 -0.0168 -0.0003 0.0000 0.0079 0.0000 0.0000 -0.0078 0.0011 ( 67.14%) -0.8194* B 10 s( 31.32%)p 2.19( 68.58%)d 0.00( 0.10%) 0.0001 -0.5596 0.0060 -0.0011 0.7279 0.0028 -0.3929 -0.0411 0.0001 0.0000 0.0226 0.0000 0.0000 -0.0179 0.0116 111. (0.00489) BD*( 1) C 1 - B 12 ( 32.86%) 0.5732* C 1 s( 37.51%)p 1.67( 62.48%)d 0.00( 0.01%) 0.0000 0.6124 0.0074 0.0000 -0.7070 -0.0004 -0.3530 0.0168 0.0000 0.0000 0.0079 0.0000 0.0000 0.0078 -0.0011 ( 67.14%) -0.8194* B 12 s( 31.32%)p 2.19( 68.58%)d 0.00( 0.10%) -0.0001 0.5596 -0.0060 0.0011 0.7278 0.0028 0.3930 0.0411 -0.0001 0.0000 0.0226 0.0000 0.0000 0.0179 -0.0116 112. (0.00595) BD*( 1) C 2 - H 6 ( 39.55%) 0.6289* C 2 s( 26.56%)p 2.76( 73.37%)d 0.00( 0.06%) -0.0002 0.5152 -0.0147 -0.0001 -0.7309 -0.0131 -0.4465 -0.0068 0.0000 0.0000 0.0166 0.0000 0.0000 0.0083 -0.0162 ( 60.45%) -0.7775* H 6 s( 99.94%)p 0.00( 0.06%) 0.9997 -0.0013 0.0204 0.0116 0.0000 113. (0.00485) BD*( 1) C 2 - B 11 ( 34.15%) 0.5844* C 2 s( 34.84%)p 1.87( 65.13%)d 0.00( 0.03%) 0.0000 -0.5903 -0.0032 0.0003 -0.6809 0.0146 0.4328 0.0126 0.0000 0.0000 0.0099 0.0000 0.0000 -0.0050 0.0121 ( 65.85%) -0.8115* B 11 s( 33.00%)p 2.03( 66.89%)d 0.00( 0.11%) 0.0001 -0.5744 0.0076 -0.0029 0.7057 0.0353 -0.4114 0.0182 0.0002 0.0000 0.0269 0.0000 0.0000 -0.0130 0.0150 114. (0.00467) BD*( 1) C 2 - B 12 ( 34.39%) 0.5864* C 2 s( 38.47%)p 1.60( 61.51%)d 0.00( 0.03%) 0.0000 -0.6202 -0.0010 -0.0006 0.0406 0.0184 -0.7830 0.0040 -0.0001 0.0000 0.0007 0.0000 0.0000 0.0101 0.0121 ( 65.61%) -0.8100* B 12 s( 33.48%)p 1.98( 66.43%)d 0.00( 0.10%) 0.0001 -0.5785 0.0107 -0.0031 0.0032 0.0329 0.8139 0.0268 0.0000 0.0000 0.0039 0.0000 0.0000 0.0274 0.0140 115. (0.00595) BD*( 1) C 3 - H 8 ( 39.55%) 0.6289* C 3 s( 26.56%)p 2.76( 73.37%)d 0.00( 0.06%) 0.0002 -0.5152 0.0147 0.0001 -0.7309 -0.0131 0.4464 0.0068 0.0006 0.0000 0.0166 0.0000 0.0000 -0.0083 0.0162 ( 60.45%) -0.7775* H 8 s( 99.94%)p 0.00( 0.06%) -0.9997 0.0013 0.0204 -0.0116 0.0000 116. (0.00467) BD*( 1) C 3 - B 10 ( 34.39%) 0.5864* C 3 s( 38.47%)p 1.60( 61.51%)d 0.00( 0.03%) 0.0000 -0.6202 -0.0010 -0.0006 -0.0405 -0.0184 -0.7830 0.0040 -0.0004 0.0000 -0.0007 0.0000 0.0000 0.0101 0.0121 ( 65.61%) -0.8100* B 10 s( 33.48%)p 1.98( 66.43%)d 0.00( 0.10%) 0.0001 -0.5785 0.0107 -0.0031 -0.0033 -0.0329 0.8139 0.0268 0.0002 0.0000 -0.0039 0.0000 0.0000 0.0274 0.0140 117. (0.00485) BD*( 1) C 3 - B 11 ( 34.15%) 0.5844* C 3 s( 34.84%)p 1.87( 65.13%)d 0.00( 0.03%) 0.0000 -0.5903 -0.0032 0.0003 0.6808 -0.0146 0.4329 0.0126 -0.0001 0.0000 -0.0099 0.0000 0.0000 -0.0050 0.0121 ( 65.85%) -0.8115* B 11 s( 33.00%)p 2.03( 66.89%)d 0.00( 0.11%) 0.0001 -0.5744 0.0076 -0.0029 -0.7057 -0.0353 -0.4115 0.0182 0.0003 0.0000 -0.0270 0.0000 0.0000 -0.0130 0.0150 118. (0.00376) BD*( 1) H 5 - B 12 ( 47.05%) 0.6859* H 5 s( 99.96%)p 0.00( 0.04%) -0.9998 0.0001 -0.0167 0.0100 0.0000 ( 52.95%) -0.7277* B 12 s( 35.17%)p 1.84( 64.77%)d 0.00( 0.06%) 0.0004 -0.5930 -0.0087 0.0027 0.6839 -0.0104 -0.4239 0.0109 0.0000 0.0000 0.0208 0.0000 0.0000 -0.0092 0.0114 119. (0.00303) BD*( 1) H 7 - B 11 ( 46.08%) 0.6788* H 7 s( 99.96%)p 0.00( 0.04%) -0.9998 0.0003 0.0000 -0.0199 0.0000 ( 53.92%) -0.7343* B 11 s( 33.95%)p 1.94( 65.97%)d 0.00( 0.08%) 0.0003 -0.5826 -0.0054 0.0039 0.0000 0.0000 0.8121 -0.0164 -0.0005 0.0000 0.0000 0.0000 0.0000 0.0252 0.0122 120. (0.00376) BD*( 1) H 9 - B 10 ( 47.05%) 0.6859* H 9 s( 99.96%)p 0.00( 0.04%) -0.9998 0.0001 0.0167 0.0100 0.0000 ( 52.95%) -0.7277* B 10 s( 35.17%)p 1.84( 64.77%)d 0.00( 0.06%) 0.0004 -0.5930 -0.0087 0.0027 -0.6839 0.0104 -0.4240 0.0109 -0.0003 0.0000 -0.0208 0.0000 0.0000 -0.0092 0.0114 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 ======================================================================================== 2. BD ( 1) C 1 - B 10 90.0 332.5 90.0 334.6 2.1 90.0 149.3 3.2 3. BD ( 1) C 1 - B 12 90.0 207.5 90.0 205.4 2.1 90.0 30.7 3.2 5. BD ( 1) C 2 - B 11 90.0 329.5 90.0 326.2 3.3 90.0 152.0 2.5 6. BD ( 1) C 2 - B 12 90.0 91.1 90.0 94.3 3.2 90.0 267.5 3.5 8. BD ( 1) C 3 - B 10 90.0 88.9 90.0 85.7 3.2 90.0 272.5 3.5 9. BD ( 1) C 3 - B 11 90.0 210.5 90.0 213.8 3.3 90.0 28.0 2.5 19. LP ( 1) C 1 -- -- 0.0 0.0 -- -- -- -- 22. LP*( 1) B 10 -- -- 0.0 0.0 -- -- -- -- 24. LP*( 1) B 12 -- -- 0.0 0.0 -- -- -- -- Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.25 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 - H 4 / 79. RY*( 1) B 10 0.36 1.27 0.027 1. BD ( 1) C 1 - H 4 / 99. RY*( 1) B 12 0.36 1.27 0.027 1. BD ( 1) C 1 - H 4 /114. BD*( 1) C 2 - B 12 0.78 1.03 0.036 1. BD ( 1) C 1 - H 4 /116. BD*( 1) C 3 - B 10 0.78 1.03 0.036 2. BD ( 1) C 1 - B 10 / 46. RY*( 2) C 3 0.29 1.50 0.026 2. BD ( 1) C 1 - B 10 /100. RY*( 2) B 12 0.56 1.01 0.030 2. BD ( 1) C 1 - B 10 /111. BD*( 1) C 1 - B 12 0.81 1.02 0.036 2. BD ( 1) C 1 - B 10 /115. BD*( 1) C 3 - H 8 1.01 1.05 0.041 2. BD ( 1) C 1 - B 10 /118. BD*( 1) H 5 - B 12 0.71 1.08 0.035 3. BD ( 1) C 1 - B 12 / 36. RY*( 2) C 2 0.29 1.50 0.026 3. BD ( 1) C 1 - B 12 / 80. RY*( 2) B 10 0.56 1.01 0.030 3. BD ( 1) C 1 - B 12 /110. BD*( 1) C 1 - B 10 0.81 1.02 0.036 3. BD ( 1) C 1 - B 12 /112. BD*( 1) C 2 - H 6 1.01 1.05 0.041 3. BD ( 1) C 1 - B 12 /120. BD*( 1) H 9 - B 10 0.71 1.08 0.035 4. BD ( 1) C 2 - H 6 / 89. RY*( 1) B 11 0.32 1.29 0.026 4. BD ( 1) C 2 - H 6 / 99. RY*( 1) B 12 0.37 1.25 0.027 4. BD ( 1) C 2 - H 6 /111. BD*( 1) C 1 - B 12 0.85 0.96 0.036 4. BD ( 1) C 2 - H 6 /114. BD*( 1) C 2 - B 12 0.34 1.01 0.023 4. BD ( 1) C 2 - H 6 /117. BD*( 1) C 3 - B 11 0.69 0.96 0.033 5. BD ( 1) C 2 - B 11 / 46. RY*( 2) C 3 0.26 1.47 0.025 5. BD ( 1) C 2 - B 11 /100. RY*( 2) B 12 0.68 0.98 0.033 5. BD ( 1) C 2 - B 11 /111. BD*( 1) C 1 - B 12 0.28 0.99 0.021 5. BD ( 1) C 2 - B 11 /114. BD*( 1) C 2 - B 12 1.17 1.04 0.044 5. BD ( 1) C 2 - B 11 /115. BD*( 1) C 3 - H 8 0.79 1.02 0.036 5. BD ( 1) C 2 - B 11 /118. BD*( 1) H 5 - B 12 1.01 1.05 0.041 6. BD ( 1) C 2 - B 12 / 26. RY*( 2) C 1 0.27 1.52 0.026 6. BD ( 1) C 2 - B 12 / 90. RY*( 2) B 11 0.51 1.01 0.029 6. BD ( 1) C 2 - B 12 /109. BD*( 1) C 1 - H 4 0.82 1.02 0.036 6. BD ( 1) C 2 - B 12 /112. BD*( 1) C 2 - H 6 0.48 1.04 0.028 6. BD ( 1) C 2 - B 12 /113. BD*( 1) C 2 - B 11 1.03 1.01 0.041 6. BD ( 1) C 2 - B 12 /119. BD*( 1) H 7 - B 11 0.56 1.06 0.031 7. BD ( 1) C 3 - H 8 / 79. RY*( 1) B 10 0.37 1.25 0.027 7. BD ( 1) C 3 - H 8 / 89. RY*( 1) B 11 0.32 1.29 0.026 7. BD ( 1) C 3 - H 8 /110. BD*( 1) C 1 - B 10 0.85 0.96 0.036 7. BD ( 1) C 3 - H 8 /113. BD*( 1) C 2 - B 11 0.69 0.96 0.033 7. BD ( 1) C 3 - H 8 /116. BD*( 1) C 3 - B 10 0.34 1.01 0.023 8. BD ( 1) C 3 - B 10 / 26. RY*( 2) C 1 0.27 1.52 0.026 8. BD ( 1) C 3 - B 10 / 90. RY*( 2) B 11 0.51 1.01 0.029 8. BD ( 1) C 3 - B 10 /109. BD*( 1) C 1 - H 4 0.82 1.02 0.036 8. BD ( 1) C 3 - B 10 /115. BD*( 1) C 3 - H 8 0.48 1.04 0.028 8. BD ( 1) C 3 - B 10 /117. BD*( 1) C 3 - B 11 1.03 1.01 0.041 8. BD ( 1) C 3 - B 10 /119. BD*( 1) H 7 - B 11 0.56 1.06 0.031 9. BD ( 1) C 3 - B 11 / 36. RY*( 2) C 2 0.26 1.47 0.025 9. BD ( 1) C 3 - B 11 / 80. RY*( 2) B 10 0.68 0.98 0.033 9. BD ( 1) C 3 - B 11 /110. BD*( 1) C 1 - B 10 0.28 0.99 0.021 9. BD ( 1) C 3 - B 11 /112. BD*( 1) C 2 - H 6 0.79 1.02 0.036 9. BD ( 1) C 3 - B 11 /116. BD*( 1) C 3 - B 10 1.17 1.04 0.044 9. BD ( 1) C 3 - B 11 /120. BD*( 1) H 9 - B 10 1.01 1.05 0.041 10. BD ( 1) H 5 - B 12 / 25. RY*( 1) C 1 0.28 1.68 0.028 10. BD ( 1) H 5 - B 12 / 35. RY*( 1) C 2 0.35 1.68 0.031 10. BD ( 1) H 5 - B 12 /110. BD*( 1) C 1 - B 10 1.08 0.85 0.038 10. BD ( 1) H 5 - B 12 /113. BD*( 1) C 2 - B 11 1.17 0.85 0.040 11. BD ( 1) H 7 - B 11 / 35. RY*( 1) C 2 0.31 1.69 0.029 11. BD ( 1) H 7 - B 11 / 45. RY*( 1) C 3 0.31 1.69 0.029 11. BD ( 1) H 7 - B 11 /114. BD*( 1) C 2 - B 12 1.00 0.92 0.038 11. BD ( 1) H 7 - B 11 /116. BD*( 1) C 3 - B 10 1.00 0.92 0.038 12. BD ( 1) H 9 - B 10 / 25. RY*( 1) C 1 0.28 1.68 0.028 12. BD ( 1) H 9 - B 10 / 45. RY*( 1) C 3 0.35 1.68 0.031 12. BD ( 1) H 9 - B 10 /111. BD*( 1) C 1 - B 12 1.08 0.85 0.038 12. BD ( 1) H 9 - B 10 /117. BD*( 1) C 3 - B 11 1.17 0.85 0.040 13. CR ( 1) C 1 / 80. RY*( 2) B 10 0.84 10.52 0.119 13. CR ( 1) C 1 /100. RY*( 2) B 12 0.84 10.52 0.119 14. CR ( 1) C 2 / 90. RY*( 2) B 11 0.71 10.49 0.109 14. CR ( 1) C 2 / 99. RY*( 1) B 12 0.26 10.78 0.067 14. CR ( 1) C 2 /100. RY*( 2) B 12 0.75 10.48 0.112 14. CR ( 1) C 2 /101. RY*( 3) B 12 0.27 10.68 0.068 15. CR ( 1) C 3 / 79. RY*( 1) B 10 0.26 10.78 0.067 15. CR ( 1) C 3 / 80. RY*( 2) B 10 0.75 10.48 0.112 15. CR ( 1) C 3 / 81. RY*( 3) B 10 0.27 10.68 0.068 15. CR ( 1) C 3 / 90. RY*( 2) B 11 0.71 10.49 0.109 16. CR ( 1) B 10 / 46. RY*( 2) C 3 0.27 7.57 0.057 16. CR ( 1) B 10 / 75. RY*( 1) H 9 0.27 7.38 0.057 16. CR ( 1) B 10 /111. BD*( 1) C 1 - B 12 0.44 7.09 0.070 16. CR ( 1) B 10 /115. BD*( 1) C 3 - H 8 0.29 7.12 0.058 16. CR ( 1) B 10 /117. BD*( 1) C 3 - B 11 0.46 7.09 0.072 17. CR ( 1) B 11 / 36. RY*( 2) C 2 0.26 7.60 0.056 17. CR ( 1) B 11 / 46. RY*( 2) C 3 0.26 7.60 0.056 17. CR ( 1) B 11 / 67. RY*( 1) H 7 0.27 7.39 0.057 17. CR ( 1) B 11 /114. BD*( 1) C 2 - B 12 0.40 7.17 0.068 17. CR ( 1) B 11 /116. BD*( 1) C 3 - B 10 0.40 7.17 0.068 18. CR ( 1) B 12 / 36. RY*( 2) C 2 0.27 7.57 0.057 18. CR ( 1) B 12 / 59. RY*( 1) H 5 0.27 7.38 0.057 18. CR ( 1) B 12 /110. BD*( 1) C 1 - B 10 0.44 7.09 0.070 18. CR ( 1) B 12 /112. BD*( 1) C 2 - H 6 0.29 7.12 0.058 18. CR ( 1) B 12 /113. BD*( 1) C 2 - B 11 0.46 7.09 0.072 19. LP ( 1) C 1 / 22. LP*( 1) B 10 30.32 0.16 0.109 19. LP ( 1) C 1 / 23. LP*( 1) B 11 0.33 0.16 0.012 19. LP ( 1) C 1 / 24. LP*( 1) B 12 30.32 0.16 0.109 19. LP ( 1) C 1 / 29. RY*( 5) C 1 0.27 0.79 0.026 19. LP ( 1) C 1 / 87. RY*( 9) B 10 0.35 0.63 0.026 19. LP ( 1) C 1 /107. RY*( 9) B 12 0.35 0.63 0.026 20. LP*( 1) C 2 / 22. LP*( 1) B 10 0.31 0.05 0.010 20. LP*( 1) C 2 / 23. LP*( 1) B 11 14.93 0.05 0.097 20. LP*( 1) C 2 / 24. LP*( 1) B 12 31.07 0.05 0.105 21. LP*( 1) C 3 / 22. LP*( 1) B 10 31.07 0.05 0.105 21. LP*( 1) C 3 / 23. LP*( 1) B 11 14.93 0.05 0.097 21. LP*( 1) C 3 / 24. LP*( 1) B 12 0.31 0.05 0.010 22. LP*( 1) B 10 / 87. RY*( 9) B 10 0.84 0.47 0.066 24. LP*( 1) B 12 /107. RY*( 9) B 12 0.84 0.47 0.066 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C3H6B3) 1. BD ( 1) C 1 - H 4 0.99466 -0.52684 114(v),116(v),79(v),99(v) 2. BD ( 1) C 1 - B 10 0.99406 -0.56717 115(v),111(g),118(v),100(v) 46(v) 3. BD ( 1) C 1 - B 12 0.99406 -0.56717 112(v),110(g),120(v),80(v) 36(v) 4. BD ( 1) C 2 - H 6 0.99413 -0.50784 111(v),117(v),99(v),114(g) 89(v) 5. BD ( 1) C 2 - B 11 0.99321 -0.53609 114(g),118(v),115(v),100(v) 111(v),46(v) 6. BD ( 1) C 2 - B 12 0.99360 -0.55505 113(g),109(v),119(v),90(v) 112(g),26(v) 7. BD ( 1) C 3 - H 8 0.99413 -0.50784 110(v),113(v),79(v),116(g) 89(v) 8. BD ( 1) C 3 - B 10 0.99360 -0.55504 117(g),109(v),119(v),90(v) 115(g),26(v) 9. BD ( 1) C 3 - B 11 0.99321 -0.53611 116(g),120(v),112(v),80(v) 110(v),36(v) 10. BD ( 1) H 5 - B 12 0.99439 -0.40069 113(v),110(v),35(v),25(v) 11. BD ( 1) H 7 - B 11 0.99487 -0.41015 116(v),114(v),35(v),45(v) 12. BD ( 1) H 9 - B 10 0.99439 -0.40069 117(v),111(v),45(v),25(v) 13. CR ( 1) C 1 0.99961 -10.07212 80(v),100(v) 14. CR ( 1) C 2 0.99956 -10.03980 100(v),90(v),101(v),99(v) 114(g) 15. CR ( 1) C 3 0.99956 -10.03979 80(v),90(v),81(v),79(v) 116(g) 16. CR ( 1) B 10 0.99966 -6.63678 117(v),111(v),115(v),46(v) 75(v) 17. CR ( 1) B 11 0.99969 -6.66409 114(v),116(v),67(v),36(v) 46(v) 18. CR ( 1) B 12 0.99966 -6.63678 113(v),110(v),112(v),36(v) 59(v) 19. LP ( 1) C 1 0.51030 -0.16737 22(v),24(v),87(v),107(v) 23(r),29(g) 20. LP*( 1) C 2 0.07774 -0.05567 21. LP*( 1) C 3 0.07774 -0.05567 22. LP*( 1) B 10 0.14495 -0.00603 24(r),21(v),23(r),87(g) 23. LP*( 1) B 11 0.04425 -0.00748 24. LP*( 1) B 12 0.14495 -0.00603 22(r),20(v),23(r),107(g) 25. RY*( 1) C 1 0.00089 1.27744 26. RY*( 2) C 1 0.00053 0.96377 27. RY*( 3) C 1 0.00004 1.54571 28. RY*( 4) C 1 0.00002 2.25046 29. RY*( 5) C 1 0.00000 0.62595 30. RY*( 6) C 1 0.00000 4.20074 31. RY*( 7) C 1 0.00000 1.85040 32. RY*( 8) C 1 0.00000 1.82495 33. RY*( 9) C 1 0.00000 1.98147 34. RY*( 10) C 1 0.00001 2.07161 35. RY*( 1) C 2 0.00096 1.28331 36. RY*( 2) C 2 0.00056 0.93458 37. RY*( 3) C 2 0.00007 1.31163 38. RY*( 4) C 2 0.00000 4.26481 39. RY*( 5) C 2 0.00001 2.24811 40. RY*( 6) C 2 0.00001 2.24771 41. RY*( 7) C 2 0.00000 1.88864 42. RY*( 8) C 2 0.00000 1.91477 43. RY*( 9) C 2 0.00000 0.67109 44. RY*( 10) C 2 0.00001 2.24733 45. RY*( 1) C 3 0.00096 1.28332 46. RY*( 2) C 3 0.00056 0.93457 47. RY*( 3) C 3 0.00007 1.31162 48. RY*( 4) C 3 0.00000 4.26482 49. RY*( 5) C 3 0.00001 2.24812 50. RY*( 6) C 3 0.00001 2.24771 51. RY*( 7) C 3 0.00000 1.88865 52. RY*( 8) C 3 0.00000 1.91477 53. RY*( 9) C 3 0.00000 0.67110 54. RY*( 10) C 3 0.00001 2.24734 55. RY*( 1) H 4 0.00058 0.63220 56. RY*( 2) H 4 0.00010 2.40658 57. RY*( 3) H 4 0.00005 2.20089 58. RY*( 4) H 4 0.00000 2.97103 59. RY*( 1) H 5 0.00011 0.74105 60. RY*( 2) H 5 0.00000 2.78386 61. RY*( 3) H 5 0.00000 2.55111 62. RY*( 4) H 5 0.00000 2.22823 63. RY*( 1) H 6 0.00050 0.67093 64. RY*( 2) H 6 0.00010 2.41457 65. RY*( 3) H 6 0.00001 2.95675 66. RY*( 4) H 6 0.00001 2.21873 67. RY*( 1) H 7 0.00012 0.72703 68. RY*( 2) H 7 0.00001 2.39362 69. RY*( 3) H 7 0.00001 2.92361 70. RY*( 4) H 7 0.00000 2.21652 71. RY*( 1) H 8 0.00050 0.67093 72. RY*( 2) H 8 0.00010 2.41458 73. RY*( 3) H 8 0.00001 2.95675 74. RY*( 4) H 8 0.00001 2.21873 75. RY*( 1) H 9 0.00011 0.74105 76. RY*( 2) H 9 0.00000 2.78381 77. RY*( 3) H 9 0.00000 2.55116 78. RY*( 4) H 9 0.00000 2.22823 79. RY*( 1) B 10 0.00181 0.74186 80. RY*( 2) B 10 0.00140 0.44367 81. RY*( 3) B 10 0.00017 0.63875 82. RY*( 4) B 10 0.00007 2.01697 83. RY*( 5) B 10 0.00006 3.12260 84. RY*( 6) B 10 0.00001 2.02243 85. RY*( 7) B 10 0.00000 1.46280 86. RY*( 8) B 10 0.00000 1.49287 87. RY*( 9) B 10 0.00000 0.46581 88. RY*( 10) B 10 0.00000 1.83712 89. RY*( 1) B 11 0.00177 0.77736 90. RY*( 2) B 11 0.00114 0.45338 91. RY*( 3) B 11 0.00019 0.62582 92. RY*( 4) B 11 0.00009 1.86046 93. RY*( 5) B 11 0.00005 3.19879 94. RY*( 6) B 11 0.00000 0.46488 95. RY*( 7) B 11 0.00000 1.47364 96. RY*( 8) B 11 0.00000 1.43755 97. RY*( 9) B 11 0.00001 1.96025 98. RY*( 10) B 11 0.00000 1.88371 99. RY*( 1) B 12 0.00181 0.74185 100. RY*( 2) B 12 0.00140 0.44368 101. RY*( 3) B 12 0.00017 0.63876 102. RY*( 4) B 12 0.00007 2.01700 103. RY*( 5) B 12 0.00006 3.12257 104. RY*( 6) B 12 0.00001 2.02244 105. RY*( 7) B 12 0.00000 1.46280 106. RY*( 8) B 12 0.00000 1.49288 107. RY*( 9) B 12 0.00000 0.46581 108. RY*( 10) B 12 0.00000 1.83711 109. BD*( 1) C 1 - H 4 0.00538 0.46557 110. BD*( 1) C 1 - B 10 0.00489 0.45239 111. BD*( 1) C 1 - B 12 0.00489 0.45239 112. BD*( 1) C 2 - H 6 0.00595 0.48521 113. BD*( 1) C 2 - B 11 0.00485 0.45248 114. BD*( 1) C 2 - B 12 0.00467 0.50667 115. BD*( 1) C 3 - H 8 0.00595 0.48521 116. BD*( 1) C 3 - B 10 0.00467 0.50666 117. BD*( 1) C 3 - B 11 0.00485 0.45250 118. BD*( 1) H 5 - B 12 0.00376 0.51035 119. BD*( 1) H 7 - B 11 0.00303 0.50369 120. BD*( 1) H 9 - B 10 0.00376 0.51035 ------------------------------- Total Lewis 18.43636 ( 97.0335%) Valence non-Lewis 0.54629 ( 2.8752%) Rydberg non-Lewis 0.01734 ( 0.0913%) ------------------------------- Total unit 1 19.00000 (100.0000%) Charge unit 1 0.50000 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -514.8126 -153.8426 -90.8638 -8.2474 -3.6443 -0.0007 Low frequencies --- -0.0004 0.0003 9.9570 ****** 3 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 3.9783337 4.8606401 5.2991184 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -514.8125 -153.8425 -90.8566 Red. masses -- 1.4260 1.9782 2.1138 Frc consts -- 0.2227 0.0276 0.0103 IR Inten -- 22.7891 0.4165 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.05 0.00 0.00 0.18 0.00 0.00 0.00 2 6 0.00 0.00 0.09 0.00 0.00 -0.09 0.00 0.00 -0.16 3 6 0.00 0.00 0.09 0.00 0.00 -0.09 0.00 0.00 0.16 4 1 0.00 0.00 0.52 0.00 0.00 0.59 0.00 0.00 0.00 5 1 0.00 0.00 -0.26 0.00 0.00 -0.25 0.00 0.00 0.45 6 1 0.00 0.00 0.35 0.00 0.00 -0.15 0.00 0.00 -0.49 7 1 0.00 0.00 -0.55 0.00 0.00 0.62 0.00 0.00 0.00 8 1 0.00 0.00 0.35 0.00 0.00 -0.15 0.00 0.00 0.49 9 1 0.00 0.00 -0.26 0.00 0.00 -0.25 0.00 0.00 -0.45 10 5 0.00 0.00 -0.10 0.00 0.00 -0.09 0.00 0.00 -0.17 11 5 0.00 0.00 -0.06 0.00 0.00 0.16 0.00 0.00 0.00 12 5 0.00 0.00 -0.10 0.00 0.00 -0.09 0.00 0.00 0.17 4 5 6 A A A Frequencies -- 418.1551 452.7744 518.5942 Red. masses -- 6.4323 6.1124 1.1121 Frc consts -- 0.6627 0.7383 0.1762 IR Inten -- 1.4850 0.0041 3.8983 Atom AN X Y Z X Y Z X Y Z 1 6 0.21 0.00 0.00 0.00 0.38 0.00 0.00 0.00 -0.07 2 6 -0.23 -0.26 0.00 0.22 -0.04 0.00 0.00 0.00 -0.04 3 6 -0.23 0.26 0.00 -0.22 -0.04 0.00 0.00 0.00 -0.04 4 1 -0.13 0.00 0.00 0.00 0.38 0.00 0.00 0.00 0.39 5 1 0.32 -0.05 0.00 0.05 -0.26 0.00 0.00 0.00 0.44 6 1 -0.31 -0.10 0.00 0.06 0.22 0.00 0.00 0.00 0.42 7 1 0.20 0.00 0.00 0.00 -0.36 0.00 0.00 0.00 0.32 8 1 -0.31 0.10 0.00 -0.06 0.22 0.00 0.00 0.00 0.42 9 1 0.32 0.05 0.00 -0.05 -0.26 0.00 0.00 0.00 0.44 10 5 0.22 0.22 0.00 -0.22 0.02 0.00 0.00 0.00 -0.01 11 5 -0.19 0.00 0.00 0.00 -0.37 0.00 0.00 0.00 -0.03 12 5 0.22 -0.22 0.00 0.22 0.02 0.00 0.00 0.00 -0.01 7 8 9 A A A Frequencies -- 545.4778 669.3352 775.4372 Red. masses -- 1.2511 1.3201 6.1605 Frc consts -- 0.2193 0.3485 2.1825 IR Inten -- 0.0000 0.0002 0.7071 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.07 0.00 -0.34 0.00 2 6 0.00 0.00 0.09 0.00 0.00 0.00 0.33 0.16 0.00 3 6 0.00 0.00 -0.09 0.00 0.00 0.00 -0.33 0.16 0.00 4 1 0.00 0.00 0.00 0.00 0.00 -0.38 0.00 -0.35 0.00 5 1 0.00 0.00 -0.44 0.00 0.00 -0.36 0.17 -0.09 0.00 6 1 0.00 0.00 -0.54 0.00 0.00 0.36 0.35 0.14 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.56 0.00 0.20 0.00 8 1 0.00 0.00 0.54 0.00 0.00 0.36 -0.35 0.14 0.00 9 1 0.00 0.00 0.44 0.00 0.00 -0.36 -0.17 -0.09 0.00 10 5 0.00 0.00 -0.06 0.00 0.00 0.04 -0.15 -0.08 0.00 11 5 0.00 0.00 0.00 0.00 0.00 -0.15 0.00 0.19 0.00 12 5 0.00 0.00 0.06 0.00 0.00 0.04 0.15 -0.08 0.00 10 11 12 A A A Frequencies -- 810.0918 822.3715 849.4212 Red. masses -- 2.4713 5.5785 1.6290 Frc consts -- 0.9555 2.2228 0.6925 IR Inten -- 51.2667 0.4842 0.0020 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.18 0.00 0.00 -0.10 0.00 0.00 0.00 0.00 2 6 -0.08 0.06 0.00 0.17 0.08 0.00 0.00 0.00 0.10 3 6 0.08 0.06 0.00 -0.17 0.08 0.00 0.00 0.00 -0.10 4 1 0.00 -0.19 0.00 0.00 -0.09 0.00 0.00 0.00 0.00 5 1 0.29 0.40 0.00 -0.43 0.01 0.00 0.00 0.00 0.56 6 1 -0.23 0.30 0.00 0.19 0.01 0.00 0.00 0.00 -0.40 7 1 0.00 -0.22 0.00 0.00 -0.30 0.00 0.01 0.00 0.00 8 1 0.23 0.30 0.00 -0.19 0.01 0.00 0.00 0.00 0.40 9 1 -0.29 0.40 0.00 0.43 0.01 0.00 0.00 0.00 -0.56 10 5 -0.10 0.09 0.00 0.35 0.14 0.00 0.00 0.00 0.14 11 5 0.00 -0.22 0.00 0.00 -0.30 0.00 0.00 0.00 0.00 12 5 0.10 0.09 0.00 -0.35 0.14 0.00 0.00 0.00 -0.14 13 14 15 A A A Frequencies -- 853.7477 895.9528 930.6805 Red. masses -- 2.1302 1.7477 2.2710 Frc consts -- 0.9148 0.8266 1.1590 IR Inten -- 16.2106 21.2255 45.3801 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 0.00 0.00 0.00 0.00 -0.10 0.00 0.00 0.19 2 6 0.09 0.08 0.00 0.00 0.00 0.12 0.00 0.00 0.09 3 6 0.09 -0.08 0.00 0.00 0.00 0.12 0.00 0.00 0.09 4 1 -0.42 0.00 0.00 0.00 0.00 0.53 0.00 0.00 -0.58 5 1 -0.04 -0.34 0.01 0.00 0.00 -0.03 0.00 0.00 0.50 6 1 0.00 0.23 0.00 0.00 0.00 -0.43 0.00 0.00 -0.11 7 1 -0.61 0.00 0.00 0.00 0.00 0.52 0.00 0.00 0.15 8 1 0.00 -0.23 0.00 0.00 0.00 -0.43 0.00 0.00 -0.11 9 1 -0.04 0.34 -0.01 0.00 0.00 -0.03 0.00 0.00 0.50 10 5 0.09 0.11 0.00 0.00 0.00 0.00 0.00 0.00 -0.18 11 5 -0.16 0.00 0.00 0.00 0.00 -0.17 0.00 0.00 -0.07 12 5 0.09 -0.11 0.00 0.00 0.00 0.00 0.00 0.00 -0.18 16 17 18 A A A Frequencies -- 968.0521 994.1624 1004.8704 Red. masses -- 1.4752 1.0231 1.2143 Frc consts -- 0.8145 0.5958 0.7224 IR Inten -- 5.7073 0.0003 0.0364 Atom AN X Y Z X Y Z X Y Z 1 6 0.12 0.00 0.00 0.03 0.00 0.00 0.00 -0.02 0.00 2 6 0.05 -0.06 0.00 -0.01 0.01 0.00 -0.04 0.07 0.00 3 6 0.05 0.06 0.00 -0.01 -0.01 0.00 0.04 0.07 0.00 4 1 0.54 0.00 0.00 0.39 0.00 0.00 0.00 -0.02 0.00 5 1 -0.15 -0.15 0.00 -0.26 -0.42 0.00 -0.25 -0.45 0.00 6 1 0.19 -0.29 0.00 -0.17 0.28 0.00 -0.25 0.41 0.00 7 1 -0.58 0.00 0.00 0.39 0.00 0.00 0.00 -0.01 0.00 8 1 0.19 0.29 0.00 -0.17 -0.28 0.00 0.25 0.41 0.00 9 1 -0.15 0.15 0.00 -0.26 0.42 0.00 0.25 -0.45 0.00 10 5 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 0.00 11 5 -0.11 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 12 5 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 0.00 19 20 21 A A A Frequencies -- 1200.2042 1223.9147 1242.3698 Red. masses -- 1.9055 1.5581 1.6327 Frc consts -- 1.6173 1.3751 1.4847 IR Inten -- 11.6983 15.5525 21.7448 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 0.00 -0.05 0.00 0.00 0.00 0.08 0.00 2 6 0.07 -0.02 0.00 0.10 -0.06 0.00 0.05 -0.01 0.00 3 6 0.07 0.02 0.00 0.10 0.06 0.00 -0.05 -0.01 0.00 4 1 -0.29 0.00 0.00 0.41 0.00 0.00 0.00 0.08 0.00 5 1 -0.05 -0.03 0.00 0.22 0.39 0.00 0.25 0.43 0.00 6 1 0.23 -0.27 0.00 -0.17 0.39 0.00 -0.20 0.42 0.00 7 1 0.76 0.00 0.00 0.13 0.00 0.00 0.00 0.04 0.00 8 1 0.23 0.27 0.00 -0.17 -0.39 0.00 0.20 0.42 0.00 9 1 -0.05 0.03 0.00 0.22 -0.39 0.00 -0.25 0.43 0.00 10 5 0.02 -0.08 0.00 -0.06 0.06 0.00 0.09 -0.13 0.00 11 5 -0.25 0.00 0.00 -0.10 0.00 0.00 0.00 0.03 0.00 12 5 0.02 0.08 0.00 -0.06 -0.06 0.00 -0.09 -0.13 0.00 22 23 24 A A A Frequencies -- 1311.7249 1315.4873 1364.1144 Red. masses -- 3.9930 1.9668 3.3078 Frc consts -- 4.0480 2.0053 3.6266 IR Inten -- 39.8441 36.7965 60.8559 Atom AN X Y Z X Y Z X Y Z 1 6 0.36 0.00 0.00 -0.08 0.00 0.00 0.00 0.08 0.00 2 6 0.02 0.12 0.00 -0.05 0.14 0.00 -0.09 0.23 0.00 3 6 0.02 -0.12 0.00 -0.05 -0.14 0.00 0.09 0.23 0.00 4 1 -0.76 0.00 0.00 0.65 0.00 0.00 0.00 0.08 0.00 5 1 -0.04 0.08 0.00 0.17 0.06 0.00 0.16 0.06 0.00 6 1 0.04 0.11 0.00 0.24 -0.32 0.00 0.34 -0.48 0.00 7 1 0.32 0.00 0.00 0.32 0.00 0.00 0.00 -0.16 0.00 8 1 0.04 -0.11 0.00 0.24 0.32 0.00 -0.34 -0.48 0.00 9 1 -0.04 -0.08 0.00 0.17 -0.06 0.00 -0.16 0.06 0.00 10 5 -0.19 0.16 0.00 0.02 0.14 0.00 0.01 -0.18 0.00 11 5 -0.02 0.00 0.00 -0.01 0.00 0.00 0.00 -0.14 0.00 12 5 -0.19 -0.16 0.00 0.02 -0.14 0.00 -0.01 -0.18 0.00 25 26 27 A A A Frequencies -- 2612.6432 2613.5726 2620.8695 Red. masses -- 1.0949 1.0944 1.0952 Frc consts -- 4.4034 4.4045 4.4325 IR Inten -- 300.0484 331.8394 3.7173 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 -0.01 0.00 0.00 0.00 -0.02 0.00 0.00 0.02 0.00 5 1 0.60 -0.37 0.00 -0.40 0.24 0.00 0.45 -0.28 0.00 6 1 -0.01 0.00 0.00 0.00 -0.01 0.00 -0.02 -0.01 0.00 7 1 0.00 0.00 0.00 0.00 0.75 0.00 0.00 0.66 0.00 8 1 -0.01 0.00 0.00 0.00 -0.01 0.00 0.02 -0.01 0.00 9 1 0.60 0.37 0.00 0.40 0.24 0.00 -0.45 -0.28 0.00 10 5 -0.06 -0.04 0.00 -0.04 -0.02 0.00 0.04 0.03 0.00 11 5 0.00 0.00 0.00 0.00 -0.07 0.00 0.00 -0.06 0.00 12 5 -0.06 0.04 0.00 0.04 -0.02 0.00 -0.04 0.03 0.00 28 29 30 A A A Frequencies -- 3107.8182 3132.3507 3133.3435 Red. masses -- 1.0859 1.0865 1.0866 Frc consts -- 6.1796 6.2809 6.2857 IR Inten -- 29.9100 40.4597 15.0816 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 -0.05 -0.03 0.00 -0.05 -0.03 0.00 3 6 0.00 0.00 0.00 -0.05 0.03 0.00 0.05 -0.03 0.00 4 1 0.00 1.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 -0.01 0.01 0.00 0.01 -0.01 0.00 0.01 -0.01 0.00 6 1 0.00 0.00 0.00 0.60 0.36 0.00 0.61 0.36 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.00 8 1 0.00 0.00 0.00 0.60 -0.37 0.00 -0.60 0.36 0.00 9 1 0.01 0.01 0.00 0.01 0.01 0.00 -0.01 -0.01 0.00 10 5 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 5 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 5 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 5 and mass 11.00931 Atom 11 has atomic number 5 and mass 11.00931 Atom 12 has atomic number 5 and mass 11.00931 Molecular mass: 75.07487 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 362.47850 386.76455 749.24302 X 1.00000 0.00000 -0.00001 Y 0.00000 1.00000 -0.00001 Z 0.00001 0.00001 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.23895 0.22394 0.11560 Rotational constants (GHZ): 4.97889 4.66625 2.40875 3 imaginary frequencies ignored. Zero-point vibrational energy 217645.8 (Joules/Mol) 52.01860 (Kcal/Mol) Warning -- explicit consideration of 4 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 601.63 651.44 746.14 784.82 963.02 (Kelvin) 1115.68 1165.54 1183.21 1222.13 1228.35 1289.07 1339.04 1392.81 1430.38 1445.78 1726.82 1760.94 1787.49 1887.28 1892.69 1962.65 3759.01 3760.34 3770.84 4471.45 4506.75 4508.18 Zero-point correction= 0.082897 (Hartree/Particle) Thermal correction to Energy= 0.087469 Thermal correction to Enthalpy= 0.088414 Thermal correction to Gibbs Free Energy= 0.054540 Sum of electronic and zero-point Energies= -192.276494 Sum of electronic and thermal Energies= -192.271921 Sum of electronic and thermal Enthalpies= -192.270977 Sum of electronic and thermal Free Energies= -192.304851 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 54.888 18.188 71.294 Electronic 0.000 0.000 1.377 Translational 0.889 2.981 38.864 Rotational 0.889 2.981 26.155 Vibrational 53.110 12.226 4.898 Vibration 1 0.781 1.431 0.898 Vibration 2 0.811 1.355 0.787 Vibration 3 0.874 1.209 0.613 Vibration 4 0.901 1.150 0.554 Q Log10(Q) Ln(Q) Total Bot 0.819628D-25 -25.086383 -57.763532 Total V=0 0.110527D+14 13.043467 30.033692 Vib (Bot) 0.138155D-37 -37.859632 -87.175025 Vib (Bot) 1 0.420506D+00 -0.376228 -0.866297 Vib (Bot) 2 0.377894D+00 -0.422630 -0.973142 Vib (Bot) 3 0.311654D+00 -0.506328 -1.165863 Vib (Bot) 4 0.288945D+00 -0.539185 -1.241520 Vib (V=0) 0.186302D+01 0.270217 0.622199 Vib (V=0) 1 0.115332D+01 0.061949 0.142643 Vib (V=0) 2 0.112674D+01 0.051824 0.119329 Vib (V=0) 3 0.108918D+01 0.037098 0.085421 Vib (V=0) 4 0.107749D+01 0.032411 0.074630 Electronic 0.200000D+01 0.301030 0.693147 Translational 0.255680D+08 7.407697 17.056853 Rotational 0.116017D+06 5.064522 11.661493 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000003651 0.000092938 -0.000001321 2 6 -0.000256093 0.000025821 -0.000006542 3 6 0.000265657 0.000034365 -0.000010447 4 1 0.000000861 0.000024202 -0.000012604 5 1 0.000073203 -0.000025274 0.000006984 6 1 0.000024304 -0.000036581 -0.000009945 7 1 0.000000297 0.000019872 0.000014722 8 1 -0.000025150 -0.000037200 -0.000009536 9 1 -0.000073652 -0.000024444 0.000007718 10 5 0.000148202 -0.000088843 0.000011404 11 5 -0.000009053 0.000099408 -0.000000033 12 5 -0.000144926 -0.000084263 0.000009601 ------------------------------------------------------------------- Cartesian Forces: Max 0.000265657 RMS 0.000080377 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.01676 -0.00184 -0.00067 0.01647 0.03033 Eigenvalues --- 0.03214 0.03319 0.03818 0.04525 0.04526 Eigenvalues --- 0.04770 0.05579 0.06146 0.11127 0.13023 Eigenvalues --- 0.14551 0.14968 0.16992 0.23116 0.26508 Eigenvalues --- 0.27443 0.41629 0.46124 0.62804 0.68756 Eigenvalues --- 0.72363 0.72834 0.81984 0.85015 0.87120 Eigenvalue 1 is -1.68D-02 should be greater than 0.000000 Eigenvector: Z7 Z4 Z8 Z6 Z9 1 0.51289 -0.46210 -0.35478 -0.35477 0.29418 Z5 Z10 Z12 Z3 Z2 1 0.29417 0.16570 0.16570 -0.14316 -0.14316 Eigenvalue 2 is -1.84D-03 should be greater than 0.000000 Eigenvector: Z4 Z7 Z5 Z9 Z1 1 0.59937 0.58060 -0.25526 -0.25513 0.18775 Z8 Z6 Z11 Z3 Z2 1 -0.18273 -0.18260 0.13815 -0.12067 -0.12062 Eigenvalue 3 is -6.67D-04 should be greater than 0.000000 Eigenvector: Z6 Z8 Z9 Z5 Z10 1 0.48735 -0.48729 0.45539 -0.45532 0.17519 Z12 Z2 Z3 Y8 X7 1 -0.17516 0.15650 -0.15646 0.00024 0.00021 Angle between quadratic step and forces= 58.01 degrees. Linear search not attempted -- first point. TrRot= 0.000000 0.000028 -0.000001 0.000000 0.000002 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -0.00017 0.00000 0.00000 0.00000 0.00000 -0.00018 Y1 2.82255 0.00009 0.00000 -0.00069 -0.00067 2.82188 Z1 -0.00007 0.00000 0.00000 0.00000 0.00000 -0.00007 X2 -2.55891 -0.00026 0.00000 -0.00135 -0.00135 -2.56026 Y2 -1.41557 0.00003 0.00000 -0.00002 0.00001 -1.41556 Z2 -0.00001 -0.00001 0.00000 -0.00004 -0.00003 -0.00004 X3 2.55907 0.00027 0.00000 0.00136 0.00136 2.56043 Y3 -1.41527 0.00003 0.00000 0.00000 0.00003 -1.41524 Z3 -0.00046 -0.00001 0.00000 -0.00058 -0.00058 -0.00104 X4 -0.00032 0.00000 0.00000 0.00002 0.00002 -0.00030 Y4 4.89169 0.00002 0.00000 -0.00061 -0.00059 4.89110 Z4 -0.00077 -0.00001 0.00000 -0.00076 -0.00076 -0.00153 X5 -4.53602 0.00007 0.00000 0.00017 0.00017 -4.53585 Y5 2.65545 -0.00003 0.00000 0.00089 0.00092 2.65637 Z5 -0.00021 0.00001 0.00000 -0.00029 -0.00028 -0.00049 X6 -4.32622 0.00002 0.00000 -0.00025 -0.00024 -4.32647 Y6 -2.48106 -0.00004 0.00000 -0.00173 -0.00170 -2.48276 Z6 0.00012 -0.00001 0.00000 0.00010 0.00011 0.00023 X7 0.00032 0.00000 0.00000 0.00000 0.00000 0.00032 Y7 -5.18581 0.00002 0.00000 0.00155 0.00157 -5.18423 Z7 0.00110 0.00001 0.00000 0.00107 0.00107 0.00217 X8 4.32654 -0.00003 0.00000 0.00023 0.00023 4.32678 Y8 -2.48050 -0.00004 0.00000 -0.00175 -0.00172 -2.48222 Z8 -0.00145 -0.00001 0.00000 -0.00140 -0.00141 -0.00286 X9 4.53570 -0.00007 0.00000 -0.00018 -0.00018 4.53552 Y9 2.65597 -0.00002 0.00000 0.00093 0.00096 2.65693 Z9 0.00121 0.00001 0.00000 0.00118 0.00117 0.00238 X10 2.61348 0.00015 0.00000 0.00091 0.00091 2.61439 Y10 1.46055 -0.00009 0.00000 -0.00023 -0.00020 1.46035 Z10 0.00051 0.00001 0.00000 0.00059 0.00059 0.00110 X11 0.00020 -0.00001 0.00000 -0.00002 -0.00002 0.00018 Y11 -2.92196 0.00010 0.00000 0.00155 0.00158 -2.92038 Z11 0.00018 0.00000 0.00000 0.00008 0.00008 0.00026 X12 -2.61367 -0.00014 0.00000 -0.00090 -0.00090 -2.61457 Y12 1.46023 -0.00008 0.00000 -0.00023 -0.00020 1.46002 Z12 -0.00005 0.00001 0.00000 0.00004 0.00005 0.00000 Item Value Threshold Converged? Maximum Force 0.000266 0.000450 YES RMS Force 0.000080 0.000300 YES Maximum Displacement 0.001719 0.001800 YES RMS Displacement 0.000830 0.001200 YES Predicted change in Energy=-6.936810D-07 Optimization completed. -- Stationary point found. 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Job cpu time: 0 days 0 hours 1 minutes 31.0 seconds. File lengths (MBytes): RWF= 40 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri May 04 15:41:32 2018.