Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_c01/g09/l1.exe /home/scan-user-1/run/70345/Gau-31611.inp -scrdir=/home/scan-user-1/run/70345/ Entering Link 1 = /apps/gaussian/g09_c01/g09/l1.exe PID= 31612. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, 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. 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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 C.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, 2010. ****************************************** Gaussian 09: EM64L-G09RevC.01 23-Sep-2011 25-Jan-2013 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.3703152.cx1b/rwf ---------------------------------------------------------------------- # rb3lyp/6-31g(d,p) pop=(nbo,ful) geom=connectivity int=grid=ultrafine ---------------------------------------------------------------------- 1/38=1,57=2/1; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,74=-5,75=-5,116=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1/1,7; 99/5=1,9=1/99; --------------------- borazine optimization --------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: H -0.11194 2.41664 0. H -2.35016 1.21554 -0.00001 H -2.03689 -1.30528 0.00002 H 0.12238 -2.64306 0.00001 H 2.14884 -1.11138 -0.00001 H 2.22777 1.42753 0.00003 N 1.25194 -0.64752 -0.00001 N -1.18674 -0.76045 0.00001 N -0.0652 1.40797 0. B 0.06714 -1.44941 0. B 1.22166 0.78285 0.00001 B -1.2888 0.66656 -0.00001 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.111944 2.416638 -0.000001 2 1 0 -2.350163 1.215539 -0.000007 3 1 0 -2.036893 -1.305277 0.000018 4 1 0 0.122382 -2.643064 0.000015 5 1 0 2.148844 -1.111376 -0.000015 6 1 0 2.227768 1.427532 0.000032 7 7 0 1.251943 -0.647520 -0.000012 8 7 0 -1.186739 -0.760449 0.000010 9 7 0 -0.065203 1.407967 0.000000 10 5 0 0.067139 -1.449405 -0.000002 11 5 0 1.221660 0.782850 0.000012 12 5 0 -1.288799 0.666560 -0.000015 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.540131 0.000000 3 H 4.190236 2.540206 0.000000 4 H 5.065125 4.582825 2.540106 0.000000 5 H 4.190232 5.065135 4.190225 2.540200 0.000000 6 H 2.540193 4.582837 5.065133 4.582837 2.540135 7 N 3.353991 4.055386 3.353965 2.293055 1.009749 8 N 3.353963 2.293051 1.009752 2.293040 3.353992 9 N 1.009754 2.293048 3.353990 4.055371 3.353967 10 B 3.870189 3.597954 2.108962 1.194936 2.108972 11 B 2.108972 3.597936 3.870199 3.597958 2.108972 12 B 2.108971 1.194935 2.108977 3.597922 3.870200 6 7 8 9 10 6 H 0.000000 7 N 2.293050 0.000000 8 N 4.055381 2.441295 0.000000 9 N 2.293055 2.441291 2.441284 0.000000 10 B 3.597928 1.430658 1.430689 2.860435 0.000000 11 B 1.194934 1.430691 2.860447 1.430660 2.513143 12 B 3.597961 2.860451 1.430654 1.430689 2.513141 11 12 11 B 0.000000 12 B 2.513151 0.000000 Stoichiometry B3H6N3 Framework group C1[X(B3H6N3)] 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 1 0 0.111761 -2.416646 -0.000001 2 1 0 2.350071 -1.215716 -0.000007 3 1 0 2.036991 1.305123 0.000018 4 1 0 -0.122182 2.643073 0.000015 5 1 0 -2.148760 1.111539 -0.000015 6 1 0 -2.227876 -1.427364 0.000032 7 7 0 -1.251894 0.647615 -0.000012 8 7 0 1.186797 0.760359 0.000010 9 7 0 0.065097 -1.407972 0.000000 10 5 0 -0.067029 1.449410 -0.000002 11 5 0 -1.221720 -0.782758 0.000012 12 5 0 1.288749 -0.666658 -0.000015 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2684264 5.2683878 2.6342036 Standard basis: 6-31G(d,p) (6D, 7F) There are 120 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 120 basis functions, 210 primitive gaussians, 120 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 197.7427369332 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 120 RedAO= T NBF= 120 NBsUse= 120 1.00D-06 NBFU= 120 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.27D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. 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. Keep R1 ints in memory in canonical form, NReq=27633757. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -242.684599894 A.U. after 11 cycles Convg = 0.7208D-08 -V/T = 2.0096 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -14.31547 -14.31547 -14.31547 -6.74680 -6.74680 Alpha occ. eigenvalues -- -6.74679 -0.88851 -0.83512 -0.83512 -0.55132 Alpha occ. eigenvalues -- -0.52455 -0.52455 -0.43400 -0.43400 -0.43198 Alpha occ. eigenvalues -- -0.38649 -0.36130 -0.31995 -0.31995 -0.27591 Alpha occ. eigenvalues -- -0.27591 Alpha virt. eigenvalues -- 0.02422 0.02422 0.08952 0.11824 0.11824 Alpha virt. eigenvalues -- 0.12494 0.16900 0.19643 0.19643 0.24252 Alpha virt. eigenvalues -- 0.27182 0.27182 0.28694 0.34562 0.34562 Alpha virt. eigenvalues -- 0.42102 0.45498 0.45498 0.47911 0.47912 Alpha virt. eigenvalues -- 0.50084 0.55303 0.55303 0.63673 0.67010 Alpha virt. eigenvalues -- 0.76391 0.76393 0.79018 0.79018 0.83801 Alpha virt. eigenvalues -- 0.83802 0.87425 0.88027 0.88495 0.88911 Alpha virt. eigenvalues -- 0.88911 1.02090 1.07219 1.07219 1.09347 Alpha virt. eigenvalues -- 1.11081 1.12903 1.20957 1.20958 1.24712 Alpha virt. eigenvalues -- 1.24712 1.30855 1.30855 1.31027 1.42170 Alpha virt. eigenvalues -- 1.42170 1.49851 1.66268 1.74471 1.74471 Alpha virt. eigenvalues -- 1.80264 1.80265 1.84795 1.84795 1.91397 Alpha virt. eigenvalues -- 1.93277 1.93277 1.98903 2.14871 2.14871 Alpha virt. eigenvalues -- 2.29921 2.32516 2.33068 2.33069 2.34731 Alpha virt. eigenvalues -- 2.34731 2.35655 2.37692 2.37692 2.44112 Alpha virt. eigenvalues -- 2.47244 2.49616 2.49616 2.59834 2.59835 Alpha virt. eigenvalues -- 2.71118 2.71119 2.73524 2.90051 2.90052 Alpha virt. eigenvalues -- 2.90129 3.11325 3.14820 3.14820 3.15235 Alpha virt. eigenvalues -- 3.44216 3.44217 3.56571 3.62911 3.62912 Alpha virt. eigenvalues -- 4.02026 4.16617 4.16618 4.31300 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -14.31547 -14.31547 -14.31547 -6.74680 -6.74680 1 1 H 1S -0.00007 0.00015 0.00015 -0.00022 0.00004 2 2S 0.00012 -0.00028 -0.00033 0.00027 0.00028 3 3PX 0.00000 0.00001 0.00000 -0.00006 -0.00042 4 3PY 0.00005 -0.00008 -0.00004 0.00025 0.00012 5 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 2 H 1S 0.00000 0.00000 0.00001 -0.00057 0.00024 7 2S 0.00001 0.00000 0.00006 0.00411 -0.00023 8 3PX -0.00001 0.00000 0.00002 0.00002 0.00001 9 3PY 0.00000 0.00001 -0.00001 -0.00002 -0.00010 10 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 3 H 1S -0.00005 -0.00014 0.00016 -0.00023 -0.00001 12 2S 0.00008 0.00025 -0.00037 0.00021 -0.00047 13 3PX -0.00003 -0.00007 0.00004 -0.00019 0.00027 14 3PY -0.00002 -0.00004 0.00003 -0.00011 0.00004 15 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 4 H 1S 0.00001 0.00000 0.00001 -0.00059 0.00044 17 2S 0.00001 0.00000 0.00006 0.00410 -0.00011 18 3PX 0.00001 0.00001 0.00000 -0.00001 -0.00007 19 3PY 0.00001 -0.00001 0.00002 0.00002 0.00010 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 5 H 1S 0.00019 0.00002 0.00011 -0.00022 0.00003 22 2S -0.00036 -0.00005 -0.00027 0.00029 0.00013 23 3PX -0.00009 -0.00001 -0.00002 0.00021 -0.00019 24 3PY 0.00005 0.00001 0.00001 -0.00015 -0.00049 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 6 H 1S 0.00000 0.00001 0.00001 -0.00066 -0.00053 27 2S 0.00001 0.00001 0.00006 0.00405 -0.00069 28 3PX 0.00000 -0.00001 -0.00001 0.00000 0.00015 29 3PY -0.00001 0.00000 -0.00001 0.00000 0.00007 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 7 N 1S 0.89428 0.09801 0.41941 -0.00009 -0.00008 32 2S 0.03135 0.00344 0.01479 0.00096 -0.00013 33 2PX -0.00037 -0.00004 -0.00016 0.00033 -0.00011 34 2PY 0.00019 0.00002 0.00008 -0.00019 -0.00023 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S 0.00403 0.00043 0.00176 -0.00845 0.00110 37 3PX 0.00008 0.00001 -0.00011 -0.00430 0.00152 38 3PY -0.00004 0.00002 0.00005 0.00246 0.00259 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 4XX -0.00758 -0.00081 -0.00363 0.00009 -0.00038 41 4YY -0.00773 -0.00087 -0.00366 0.00034 0.00011 42 4ZZ -0.00764 -0.00083 -0.00354 0.00066 -0.00004 43 4XY -0.00012 0.00001 -0.00003 0.00016 -0.00017 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 8 N 1S -0.24399 -0.68121 0.67945 -0.00005 0.00028 47 2S -0.00853 -0.02387 0.02390 0.00098 0.00006 48 2PX -0.00010 -0.00027 0.00025 -0.00031 0.00016 49 2PY -0.00006 -0.00017 0.00016 -0.00019 0.00004 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 3S -0.00113 -0.00310 0.00294 -0.00863 -0.00044 52 3PX 0.00007 0.00009 0.00007 0.00411 -0.00133 53 3PY 0.00002 0.00007 0.00005 0.00254 -0.00012 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 4XX 0.00204 0.00579 -0.00584 0.00021 0.00033 56 4YY 0.00212 0.00585 -0.00590 0.00033 0.00032 57 4ZZ 0.00209 0.00582 -0.00577 0.00065 -0.00010 58 4XY -0.00003 -0.00012 0.00007 -0.00018 0.00017 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 9 N 1S -0.35492 0.71524 0.58966 -0.00008 -0.00018 62 2S -0.01242 0.02507 0.02075 0.00097 -0.00018 63 2PX -0.00001 0.00002 0.00001 -0.00004 -0.00020 64 2PY 0.00017 -0.00033 -0.00026 0.00038 0.00004 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 3S -0.00163 0.00323 0.00254 -0.00850 0.00150 67 3PX 0.00002 0.00001 0.00000 0.00052 0.00238 68 3PY -0.00008 0.00009 -0.00010 -0.00490 0.00001 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 4XX 0.00308 -0.00623 -0.00516 0.00041 -0.00017 71 4YY 0.00297 -0.00601 -0.00505 0.00005 -0.00034 72 4ZZ 0.00304 -0.00611 -0.00500 0.00066 -0.00002 73 4XY 0.00003 0.00001 -0.00001 -0.00001 -0.00025 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 10 B 1S 0.00000 0.00000 0.00001 0.55229 -0.58116 77 2S 0.00010 -0.00008 0.00021 0.03157 -0.03310 78 2PX -0.00039 -0.00027 0.00010 0.00008 0.00003 79 2PY -0.00016 0.00011 -0.00028 -0.00156 0.00103 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 3S -0.00036 0.00035 -0.00051 -0.00436 0.00680 82 3PX 0.00029 0.00021 -0.00007 0.00035 0.00077 83 3PY 0.00011 -0.00011 0.00007 -0.00569 -0.00143 84 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 85 4XX 0.00013 -0.00014 0.00025 -0.00471 0.00495 86 4YY 0.00005 -0.00002 0.00006 -0.00426 0.00551 87 4ZZ -0.00004 0.00003 -0.00006 -0.00566 0.00600 88 4XY 0.00019 0.00012 -0.00003 0.00002 0.00030 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 11 B 1S 0.00000 0.00000 0.00001 0.64433 0.74390 92 2S 0.00009 0.00012 0.00019 0.03681 0.04235 93 2PX -0.00013 0.00026 0.00025 0.00145 0.00100 94 2PY 0.00043 -0.00009 0.00009 0.00092 0.00066 95 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 3S -0.00029 -0.00047 -0.00046 -0.00546 -0.00914 97 3PX 0.00011 -0.00021 -0.00007 0.00453 -0.00293 98 3PY -0.00032 0.00006 0.00001 0.00287 -0.00166 99 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 100 4XX -0.00010 0.00016 0.00013 -0.00525 -0.00691 101 4YY 0.00025 0.00006 0.00015 -0.00538 -0.00669 102 4ZZ -0.00003 -0.00005 -0.00005 -0.00661 -0.00769 103 4XY 0.00004 -0.00011 -0.00010 0.00019 -0.00048 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 0.00000 0.00000 0.00001 0.51544 -0.30727 107 2S -0.00008 0.00001 0.00023 0.02948 -0.01751 108 2PX 0.00012 -0.00023 -0.00027 -0.00133 0.00055 109 2PY -0.00002 -0.00042 0.00017 0.00070 -0.00017 110 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 3S 0.00038 -0.00001 -0.00061 -0.00391 0.00350 112 3PX -0.00014 0.00016 0.00008 -0.00515 -0.00001 113 3PY 0.00004 0.00032 -0.00007 0.00274 0.00100 114 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 115 4XX -0.00007 0.00016 0.00011 -0.00399 0.00310 116 4YY -0.00010 -0.00015 0.00025 -0.00431 0.00238 117 4ZZ 0.00004 0.00000 -0.00007 -0.00528 0.00317 118 4XY -0.00006 0.00013 0.00009 -0.00021 0.00013 119 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 120 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 O O O O O Eigenvalues -- -6.74679 -0.88851 -0.83512 -0.83512 -0.55132 1 1 H 1S 0.00001 0.07131 -0.02528 0.13258 -0.15888 2 2S 0.00036 0.00671 -0.00526 0.02760 -0.08547 3 3PX 0.00036 -0.00044 0.00012 -0.00079 0.00039 4 3PY 0.00021 0.00943 -0.00322 0.01689 -0.00833 5 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 2 H 1S -0.00059 0.01312 -0.01291 0.00450 -0.01442 7 2S -0.00016 -0.00099 0.00190 -0.00066 -0.00444 8 3PX -0.00015 -0.00160 0.00152 -0.00136 0.00195 9 3PY 0.00005 0.00083 -0.00142 -0.00110 -0.00101 10 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 3 H 1S 0.00000 0.07131 -0.10218 -0.08818 -0.15888 12 2S 0.00010 0.00671 -0.02127 -0.01836 -0.08547 13 3PX 0.00025 -0.00795 0.01096 0.00948 0.00703 14 3PY -0.00049 -0.00509 0.00705 0.00605 0.00450 15 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 4 H 1S 0.00042 0.01312 0.00256 -0.01343 -0.01442 17 2S 0.00045 -0.00098 -0.00038 0.00198 -0.00443 18 3PX 0.00005 0.00008 -0.00165 -0.00041 -0.00010 19 3PY 0.00013 -0.00180 -0.00047 0.00207 0.00219 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 5 H 1S -0.00003 0.07131 0.12746 -0.04440 -0.15888 22 2S -0.00043 0.00671 0.02654 -0.00924 -0.08547 23 3PX -0.00027 0.00838 0.01444 -0.00504 -0.00741 24 3PY -0.00006 -0.00434 -0.00748 0.00258 0.00383 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 6 H 1S 0.00009 0.01312 0.01035 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0.00043 19 3PY 0.00512 20 3PZ 0.00052 21 5 H 1S 0.52086 22 2S 0.20148 23 3PX 0.01253 24 3PY 0.00775 25 3PZ 0.00700 26 6 H 1S 0.52875 27 2S 0.55190 28 3PX 0.00376 29 3PY 0.00179 30 3PZ 0.00052 31 7 N 1S 1.99164 32 2S 0.77182 33 2PX 0.82379 34 2PY 0.87040 35 2PZ 0.86380 36 3S 0.79863 37 3PX 0.34692 38 3PY 0.33843 39 3PZ 0.68627 40 4XX -0.00525 41 4YY -0.00480 42 4ZZ -0.01870 43 4XY 0.00641 44 4XZ 0.00068 45 4YZ 0.00101 46 8 N 1S 1.99164 47 2S 0.77182 48 2PX 0.83023 49 2PY 0.86396 50 2PZ 0.86380 51 3S 0.79863 52 3PX 0.34576 53 3PY 0.33959 54 3PZ 0.68626 55 4XX -0.00559 56 4YY -0.00527 57 4ZZ -0.01870 58 4XY 0.00722 59 4XZ 0.00072 60 4YZ 0.00096 61 9 N 1S 1.99164 62 2S 0.77182 63 2PX 0.88726 64 2PY 0.80693 65 2PZ 0.86380 66 3S 0.79864 67 3PX 0.33534 68 3PY 0.35001 69 3PZ 0.68627 70 4XX -0.00297 71 4YY -0.00374 72 4ZZ -0.01870 73 4XY 0.00307 74 4XZ 0.00113 75 4YZ 0.00056 76 10 B 1S 1.99177 77 2S 0.54678 78 2PX 0.59982 79 2PY 0.64595 80 2PZ 0.25162 81 3S 0.24549 82 3PX 0.03949 83 3PY 0.11891 84 3PZ 0.16731 85 4XX 0.02928 86 4YY 0.02271 87 4ZZ -0.02133 88 4XY 0.03303 89 4XZ 0.01629 90 4YZ 0.00552 91 11 B 1S 1.99177 92 2S 0.54678 93 2PX 0.63257 94 2PY 0.61319 95 2PZ 0.25162 96 3S 0.24549 97 3PX 0.09586 98 3PY 0.06253 99 3PZ 0.16729 100 4XX 0.02640 101 4YY 0.02916 102 4ZZ -0.02133 103 4XY 0.02945 104 4XZ 0.00864 105 4YZ 0.01316 106 12 B 1S 1.99177 107 2S 0.54678 108 2PX 0.63626 109 2PY 0.60951 110 2PZ 0.25163 111 3S 0.24549 112 3PX 0.10224 113 3PY 0.05616 114 3PZ 0.16730 115 4XX 0.02553 116 4YY 0.02934 117 4ZZ -0.02133 118 4XY 0.03015 119 4XZ 0.00778 120 4YZ 0.01403 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.455297 -0.003445 -0.000107 0.000008 -0.000107 -0.003445 2 H -0.003445 0.779577 -0.003445 -0.000098 0.000008 -0.000098 3 H -0.000107 -0.003445 0.455299 -0.003445 -0.000107 0.000008 4 H 0.000008 -0.000098 -0.003445 0.779580 -0.003445 -0.000098 5 H -0.000107 0.000008 -0.000107 -0.003445 0.455296 -0.003445 6 H -0.003445 -0.000098 0.000008 -0.000098 -0.003445 0.779576 7 N 0.002242 -0.000062 0.002242 -0.037323 0.356187 -0.037327 8 N 0.002242 -0.037324 0.356185 -0.037327 0.002242 -0.000062 9 N 0.356184 -0.037327 0.002242 -0.000062 0.002242 -0.037324 10 B 0.000832 0.002907 -0.030043 0.383124 -0.030045 0.002907 11 B -0.030043 0.002907 0.000832 0.002907 -0.030041 0.383122 12 B -0.030042 0.383124 -0.030043 0.002907 0.000832 0.002907 7 8 9 10 11 12 1 H 0.002242 0.002242 0.356184 0.000832 -0.030043 -0.030042 2 H -0.000062 -0.037324 -0.037327 0.002907 0.002907 0.383124 3 H 0.002242 0.356185 0.002242 -0.030043 0.000832 -0.030043 4 H -0.037323 -0.037327 -0.000062 0.383124 0.002907 0.002907 5 H 0.356187 0.002242 0.002242 -0.030045 -0.030041 0.000832 6 H -0.037327 -0.000062 -0.037324 0.002907 0.383122 0.002907 7 N 6.335049 -0.026645 -0.026642 0.460193 0.460164 -0.017038 8 N -0.026645 6.335045 -0.026644 0.460164 -0.017039 0.460188 9 N -0.026642 -0.026644 6.335069 -0.017040 0.460182 0.460167 10 B 0.460193 0.460164 -0.017040 3.477677 -0.009019 -0.009022 11 B 0.460164 -0.017039 0.460182 -0.009019 3.477655 -0.009025 12 B -0.017038 0.460188 0.460167 -0.009022 -0.009025 3.477668 Mulliken atomic charges: 1 1 H 0.250384 2 H -0.086725 3 H 0.250383 4 H -0.086728 5 H 0.250385 6 H -0.086722 7 N -0.471040 8 N -0.471027 9 N -0.471048 10 B 0.307364 11 B 0.307397 12 B 0.307377 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 7 N -0.220655 8 N -0.220644 9 N -0.220664 10 B 0.220636 11 B 0.220675 12 B 0.220652 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 476.2636 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -33.2432 YY= -33.2433 ZZ= -36.8218 XY= 0.0001 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.1929 YY= 1.1928 ZZ= -2.3857 XY= 0.0001 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.9893 YYY= -14.2536 ZZZ= 0.0000 XYY= 1.9890 XXY= 14.2536 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.0001 XYZ= 0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -303.8723 YYYY= -303.8711 ZZZZ= -36.6062 XXXY= 0.0000 XXXZ= 0.0009 YYYX= 0.0002 YYYZ= 0.0000 ZZZX= 0.0001 ZZZY= 0.0000 XXYY= -101.2903 XXZZ= -61.7561 YYZZ= -61.7559 XXYZ= 0.0001 YYXZ= 0.0003 ZZXY= 0.0001 N-N= 1.977427369332D+02 E-N=-9.594876621422D+02 KE= 2.403795268827D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -14.315469 21.954830 2 O -14.315468 21.954832 3 O -14.315465 21.954767 4 O -6.746803 10.796635 5 O -6.746795 10.794939 6 O -6.746794 10.794930 7 O -0.888514 1.824983 8 O -0.835121 1.979205 9 O -0.835120 1.979204 10 O -0.551316 1.276463 11 O -0.524547 1.473065 12 O -0.524546 1.473062 13 O -0.433999 1.481265 14 O -0.433997 1.481271 15 O -0.431976 1.596570 16 O -0.386488 0.902873 17 O -0.361299 1.143104 18 O -0.319949 1.188442 19 O -0.319948 1.188441 20 O -0.275906 1.475439 21 O -0.275905 1.475443 22 V 0.024217 1.052947 23 V 0.024217 1.052950 24 V 0.089520 1.039962 25 V 0.118239 1.085619 26 V 0.118240 1.085618 27 V 0.124943 1.392369 28 V 0.168998 1.091866 29 V 0.196427 1.111788 30 V 0.196429 1.111787 31 V 0.242524 0.752744 32 V 0.271823 1.069797 33 V 0.271825 1.069801 34 V 0.286944 1.027042 35 V 0.345615 1.607832 36 V 0.345621 1.607878 37 V 0.421024 1.588816 38 V 0.454977 1.253638 39 V 0.454978 1.253642 40 V 0.479112 1.517024 41 V 0.479115 1.517020 42 V 0.500839 1.391321 43 V 0.553027 2.133023 44 V 0.553031 2.133027 45 V 0.636730 3.007822 46 V 0.670098 2.913793 47 V 0.763914 2.073343 48 V 0.763928 2.073351 49 V 0.790180 2.857763 50 V 0.790182 2.857763 51 V 0.838015 2.552373 52 V 0.838017 2.552386 53 V 0.874253 1.926812 54 V 0.880270 2.876442 55 V 0.884947 2.846696 56 V 0.889108 2.602034 57 V 0.889109 2.602029 58 V 1.020899 2.261554 59 V 1.072194 2.407034 60 V 1.072195 2.407033 61 V 1.093471 2.039153 62 V 1.110812 2.632550 63 V 1.129031 2.032558 64 V 1.209573 2.101113 65 V 1.209576 2.101115 66 V 1.247119 2.313114 67 V 1.247123 2.313113 68 V 1.308546 2.291379 69 V 1.308548 2.291381 70 V 1.310270 2.176827 71 V 1.421698 2.745383 72 V 1.421701 2.745387 73 V 1.498515 2.514570 74 V 1.662681 3.325413 75 V 1.744711 3.159523 76 V 1.744715 3.159533 77 V 1.802644 3.023599 78 V 1.802649 3.023586 79 V 1.847945 2.817957 80 V 1.847947 2.817961 81 V 1.913972 2.886400 82 V 1.932767 3.310358 83 V 1.932770 3.310368 84 V 1.989033 3.270341 85 V 2.148709 3.311191 86 V 2.148711 3.311194 87 V 2.299212 3.603813 88 V 2.325156 3.124081 89 V 2.330685 3.547959 90 V 2.330690 3.547962 91 V 2.347313 3.141236 92 V 2.347314 3.141237 93 V 2.356551 3.796372 94 V 2.376924 3.711593 95 V 2.376924 3.711592 96 V 2.441118 3.419805 97 V 2.472435 3.627342 98 V 2.496159 3.784009 99 V 2.496162 3.784003 100 V 2.598340 3.553878 101 V 2.598345 3.553885 102 V 2.711183 4.140356 103 V 2.711189 4.140363 104 V 2.735241 3.729287 105 V 2.900513 4.501314 106 V 2.900517 4.501323 107 V 2.901287 4.661261 108 V 3.113251 4.563979 109 V 3.148195 4.609149 110 V 3.148197 4.609152 111 V 3.152355 5.005691 112 V 3.442157 5.692258 113 V 3.442166 5.692314 114 V 3.565713 6.696993 115 V 3.629115 7.638146 116 V 3.629117 7.638147 117 V 4.020264 7.867405 118 V 4.166174 9.795208 119 V 4.166177 9.795199 120 V 4.313001 8.870643 Total kinetic energy from orbitals= 2.403795268827D+02 ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set Analyzing the SCF density Job title: borazine optimization Storage needed: 43764 in NPA, 58119 in NBO ( 917503184 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 H 1 S Val( 1S) 0.56573 0.16527 2 H 1 S Ryd( 2S) 0.00101 0.62900 3 H 1 px Ryd( 2p) 0.00035 2.51187 4 H 1 py Ryd( 2p) 0.00053 3.09151 5 H 1 pz Ryd( 2p) 0.00039 2.26809 6 H 2 S Val( 1S) 1.07585 0.01000 7 H 2 S Ryd( 2S) 0.00025 0.73747 8 H 2 px Ryd( 2p) 0.00033 2.84422 9 H 2 py Ryd( 2p) 0.00009 2.51851 10 H 2 pz Ryd( 2p) 0.00001 2.22599 11 H 3 S Val( 1S) 0.56573 0.16527 12 H 3 S Ryd( 2S) 0.00101 0.62900 13 H 3 px Ryd( 2p) 0.00048 2.92332 14 H 3 py Ryd( 2p) 0.00040 2.68006 15 H 3 pz Ryd( 2p) 0.00039 2.26809 16 H 4 S Val( 1S) 1.07585 0.01000 17 H 4 S Ryd( 2S) 0.00025 0.73746 18 H 4 px Ryd( 2p) 0.00001 2.40069 19 H 4 py Ryd( 2p) 0.00042 2.96204 20 H 4 pz Ryd( 2p) 0.00001 2.22599 21 H 5 S Val( 1S) 0.56573 0.16527 22 H 5 S Ryd( 2S) 0.00101 0.62900 23 H 5 px Ryd( 2p) 0.00050 2.96987 24 H 5 py Ryd( 2p) 0.00039 2.63351 25 H 5 pz Ryd( 2p) 0.00039 2.26810 26 H 6 S Val( 1S) 1.07585 0.01000 27 H 6 S Ryd( 2S) 0.00025 0.73747 28 H 6 px Ryd( 2p) 0.00030 2.79919 29 H 6 py Ryd( 2p) 0.00013 2.56355 30 H 6 pz Ryd( 2p) 0.00001 2.22599 31 N 7 S Cor( 1S) 1.99943 -14.13064 32 N 7 S Val( 2S) 1.38326 -0.58958 33 N 7 S Ryd( 3S) 0.00034 1.59067 34 N 7 S Ryd( 4S) 0.00002 3.78952 35 N 7 px Val( 2p) 1.51058 -0.23565 36 N 7 px Ryd( 3p) 0.00207 1.25430 37 N 7 py Val( 2p) 1.57733 -0.26934 38 N 7 py Ryd( 3p) 0.00124 1.18120 39 N 7 pz Val( 2p) 1.62704 -0.22313 40 N 7 pz Ryd( 3p) 0.00005 0.82006 41 N 7 dxy Ryd( 3d) 0.00031 2.66808 42 N 7 dxz Ryd( 3d) 0.00006 1.95228 43 N 7 dyz Ryd( 3d) 0.00005 1.97499 44 N 7 dx2y2 Ryd( 3d) 0.00023 2.60500 45 N 7 dz2 Ryd( 3d) 0.00040 2.36135 46 N 8 S Cor( 1S) 1.99943 -14.13064 47 N 8 S Val( 2S) 1.38325 -0.58958 48 N 8 S Ryd( 3S) 0.00034 1.59067 49 N 8 S Ryd( 4S) 0.00002 3.78952 50 N 8 px Val( 2p) 1.51981 -0.24030 51 N 8 px Ryd( 3p) 0.00196 1.24417 52 N 8 py Val( 2p) 1.56810 -0.26469 53 N 8 py Ryd( 3p) 0.00136 1.19134 54 N 8 pz Val( 2p) 1.62704 -0.22312 55 N 8 pz Ryd( 3p) 0.00005 0.82006 56 N 8 dxy Ryd( 3d) 0.00035 2.69833 57 N 8 dxz Ryd( 3d) 0.00006 1.95540 58 N 8 dyz Ryd( 3d) 0.00005 1.97187 59 N 8 dx2y2 Ryd( 3d) 0.00019 2.57475 60 N 8 dz2 Ryd( 3d) 0.00040 2.36135 61 N 9 S Cor( 1S) 1.99943 -14.13064 62 N 9 S Val( 2S) 1.38326 -0.58958 63 N 9 S Ryd( 3S) 0.00034 1.59065 64 N 9 S Ryd( 4S) 0.00002 3.78955 65 N 9 px Val( 2p) 1.60148 -0.28153 66 N 9 px Ryd( 3p) 0.00094 1.15478 67 N 9 py Val( 2p) 1.48643 -0.22346 68 N 9 py Ryd( 3p) 0.00237 1.28072 69 N 9 pz Val( 2p) 1.62704 -0.22312 70 N 9 pz Ryd( 3p) 0.00005 0.82006 71 N 9 dxy Ryd( 3d) 0.00015 2.54321 72 N 9 dxz Ryd( 3d) 0.00004 1.98322 73 N 9 dyz Ryd( 3d) 0.00007 1.94405 74 N 9 dx2y2 Ryd( 3d) 0.00039 2.72986 75 N 9 dz2 Ryd( 3d) 0.00040 2.36135 76 B 10 S Cor( 1S) 1.99917 -6.65184 77 B 10 S Val( 2S) 0.62940 0.07001 78 B 10 S Ryd( 3S) 0.00092 0.77013 79 B 10 S Ryd( 4S) 0.00018 3.14038 80 B 10 px Val( 2p) 0.47958 0.19161 81 B 10 px Ryd( 3p) 0.00485 0.44959 82 B 10 py Val( 2p) 0.75951 0.19960 83 B 10 py Ryd( 3p) 0.00325 0.62143 84 B 10 pz Val( 2p) 0.37017 0.01426 85 B 10 pz Ryd( 3p) 0.00048 0.44321 86 B 10 dxy Ryd( 3d) 0.00190 2.03157 87 B 10 dxz Ryd( 3d) 0.00117 1.57956 88 B 10 dyz Ryd( 3d) 0.00057 1.50812 89 B 10 dx2y2 Ryd( 3d) 0.00137 2.25521 90 B 10 dz2 Ryd( 3d) 0.00050 1.90432 91 B 11 S Cor( 1S) 1.99917 -6.65184 92 B 11 S Val( 2S) 0.62940 0.07001 93 B 11 S Ryd( 3S) 0.00092 0.77014 94 B 11 S Ryd( 4S) 0.00018 3.14037 95 B 11 px Val( 2p) 0.67830 0.19729 96 B 11 px Ryd( 3p) 0.00372 0.57160 97 B 11 py Val( 2p) 0.56079 0.19392 98 B 11 py Ryd( 3p) 0.00439 0.49945 99 B 11 pz Val( 2p) 0.37016 0.01426 100 B 11 pz Ryd( 3p) 0.00048 0.44322 101 B 11 dxy Ryd( 3d) 0.00146 2.21739 102 B 11 dxz Ryd( 3d) 0.00074 1.52885 103 B 11 dyz Ryd( 3d) 0.00100 1.55882 104 B 11 dx2y2 Ryd( 3d) 0.00181 2.06938 105 B 11 dz2 Ryd( 3d) 0.00050 1.90433 106 B 12 S Cor( 1S) 1.99917 -6.65184 107 B 12 S Val( 2S) 0.62940 0.07001 108 B 12 S Ryd( 3S) 0.00092 0.77014 109 B 12 S Ryd( 4S) 0.00018 3.14036 110 B 12 px Val( 2p) 0.70075 0.19792 111 B 12 px Ryd( 3p) 0.00359 0.58537 112 B 12 py Val( 2p) 0.53834 0.19329 113 B 12 py Ryd( 3p) 0.00452 0.48566 114 B 12 pz Val( 2p) 0.37017 0.01426 115 B 12 pz Ryd( 3p) 0.00048 0.44321 116 B 12 dxy Ryd( 3d) 0.00155 2.18120 117 B 12 dxz Ryd( 3d) 0.00069 1.52311 118 B 12 dyz Ryd( 3d) 0.00105 1.56457 119 B 12 dx2y2 Ryd( 3d) 0.00172 2.10558 120 B 12 dz2 Ryd( 3d) 0.00050 1.90433 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- H 1 0.43199 0.00000 0.56573 0.00228 0.56801 H 2 -0.07654 0.00000 1.07585 0.00069 1.07654 H 3 0.43198 0.00000 0.56573 0.00228 0.56802 H 4 -0.07654 0.00000 1.07585 0.00069 1.07654 H 5 0.43199 0.00000 0.56573 0.00228 0.56801 H 6 -0.07654 0.00000 1.07585 0.00069 1.07654 N 7 -1.10241 1.99943 6.09820 0.00478 8.10241 N 8 -1.10241 1.99943 6.09820 0.00478 8.10241 N 9 -1.10241 1.99943 6.09821 0.00478 8.10241 B 10 0.74696 1.99917 2.23866 0.01521 4.25304 B 11 0.74697 1.99917 2.23865 0.01520 4.25303 B 12 0.74697 1.99917 2.23866 0.01521 4.25303 ======================================================================= * Total * 0.00000 11.99579 29.93532 0.06889 42.00000 Natural Population -------------------------------------------------------- Core 11.99579 ( 99.9649% of 12) Valence 29.93532 ( 99.7844% of 30) Natural Minimal Basis 41.93111 ( 99.8360% of 42) Natural Rydberg Basis 0.06889 ( 0.1640% of 42) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- H 1 1S( 0.57) H 2 1S( 1.08) H 3 1S( 0.57) H 4 1S( 1.08) H 5 1S( 0.57) H 6 1S( 1.08) N 7 [core]2S( 1.38)2p( 4.71) N 8 [core]2S( 1.38)2p( 4.71) N 9 [core]2S( 1.38)2p( 4.71) B 10 [core]2S( 0.63)2p( 1.61)3p( 0.01)3d( 0.01) B 11 [core]2S( 0.63)2p( 1.61)3p( 0.01)3d( 0.01) B 12 [core]2S( 0.63)2p( 1.61)3p( 0.01)3d( 0.01) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 40.69824 1.30176 6 12 0 3 3 3 0.03 2(2) 1.90 40.69824 1.30176 6 12 0 3 3 3 0.03 3(1) 1.80 41.27975 0.72025 6 15 0 0 0 3 0.03 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 11.99579 ( 99.965% of 12) Valence Lewis 29.28396 ( 97.613% of 30) ================== ============================ Total Lewis 41.27975 ( 98.285% of 42) ----------------------------------------------------- Valence non-Lewis 0.67700 ( 1.612% of 42) Rydberg non-Lewis 0.04325 ( 0.103% of 42) ================== ============================ Total non-Lewis 0.72025 ( 1.715% of 42) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.98495) BD ( 1) H 1 - N 9 ( 28.08%) 0.5299* H 1 s( 99.91%)p 0.00( 0.09%) -0.9996 0.0010 0.0014 -0.0295 0.0000 ( 71.92%) 0.8481* N 9 s( 22.82%)p 3.38( 77.15%)d 0.00( 0.03%) 0.0002 -0.4776 0.0114 -0.0006 -0.0406 -0.0006 0.8773 0.0130 0.0000 0.0000 0.0011 0.0000 0.0000 0.0121 0.0119 2. (1.98670) BD ( 1) H 2 - B 12 ( 54.03%) 0.7351* H 2 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0002 -0.0170 0.0088 0.0000 ( 45.97%) 0.6780* B 12 s( 37.47%)p 1.67( 62.46%)d 0.00( 0.07%) -0.0006 0.6120 0.0129 -0.0016 0.7015 -0.0239 -0.3629 0.0124 0.0000 0.0000 -0.0193 0.0000 0.0000 0.0136 -0.0098 3. (1.98495) BD ( 1) H 3 - N 8 ( 28.08%) 0.5299* H 3 s( 99.91%)p 0.00( 0.09%) 0.9996 -0.0010 -0.0249 -0.0159 0.0000 ( 71.92%) 0.8481* N 8 s( 22.82%)p 3.38( 77.15%)d 0.00( 0.03%) -0.0002 0.4776 -0.0114 0.0006 0.7395 0.0110 0.4738 0.0070 0.0000 0.0000 0.0111 0.0000 0.0000 0.0051 -0.0119 4. (1.98670) BD ( 1) H 4 - B 10 ( 54.03%) 0.7351* H 4 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0002 0.0009 -0.0192 0.0000 ( 45.97%) 0.6780* B 10 s( 37.47%)p 1.67( 62.46%)d 0.00( 0.07%) -0.0006 0.6120 0.0129 -0.0016 -0.0365 0.0012 0.7890 -0.0269 0.0000 0.0000 -0.0022 0.0000 0.0000 -0.0235 -0.0098 5. (1.98495) BD ( 1) H 5 - N 7 ( 28.08%) 0.5299* H 5 s( 99.91%)p 0.00( 0.09%) -0.9996 0.0010 -0.0262 0.0136 0.0000 ( 71.92%) 0.8481* N 7 s( 22.82%)p 3.38( 77.15%)d 0.00( 0.03%) 0.0002 -0.4776 0.0114 -0.0006 0.7801 0.0116 -0.4035 -0.0060 0.0000 0.0000 0.0099 0.0000 0.0000 -0.0070 0.0119 6. (1.98670) BD ( 1) H 6 - B 11 ( 54.03%) 0.7351* H 6 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0002 0.0162 0.0103 0.0000 ( 45.97%) 0.6780* B 11 s( 37.47%)p 1.67( 62.46%)d 0.00( 0.07%) -0.0006 0.6120 0.0129 -0.0016 -0.6651 0.0226 -0.4261 0.0145 0.0000 0.0000 0.0214 0.0000 0.0000 0.0099 -0.0098 7. (1.98438) BD ( 1) N 7 - B 10 ( 76.47%) 0.8745* N 7 s( 38.55%)p 1.59( 61.44%)d 0.00( 0.01%) 0.0000 0.6209 0.0043 -0.0001 0.6250 -0.0142 0.4728 0.0072 0.0000 0.0000 0.0069 0.0000 0.0000 0.0021 -0.0085 ( 23.53%) 0.4851* B 10 s( 31.25%)p 2.19( 68.50%)d 0.01( 0.25%) -0.0003 0.5587 -0.0174 0.0032 -0.6828 -0.0575 -0.4641 0.0058 0.0000 0.0000 0.0431 0.0000 0.0000 0.0136 -0.0206 8. (1.82091) BD ( 2) N 7 - B 10 ( 88.21%) 0.9392* N 7 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0003 0.0000 0.0043 -0.0017 0.0000 0.0000 ( 11.79%) 0.3433* B 10 s( 0.00%)p 1.00( 99.62%)d 0.00( 0.38%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9976 -0.0315 0.0000 -0.0459 -0.0408 0.0000 0.0000 9. (1.98438) BD ( 1) N 7 - B 11 ( 76.47%) 0.8745* N 7 s( 38.55%)p 1.59( 61.44%)d 0.00( 0.01%) 0.0000 -0.6209 -0.0043 0.0001 0.0248 0.0141 0.7833 -0.0074 0.0000 0.0000 -0.0003 0.0000 0.0000 0.0072 0.0085 ( 23.53%) 0.4851* B 11 s( 31.25%)p 2.19( 68.50%)d 0.01( 0.25%) 0.0003 -0.5587 0.0174 -0.0032 0.0157 0.0380 -0.8255 -0.0436 0.0000 0.0000 -0.0015 0.0000 0.0000 0.0452 0.0206 10. (1.98438) BD ( 1) N 8 - B 10 ( 76.47%) 0.8745* N 8 s( 38.55%)p 1.59( 61.44%)d 0.00( 0.01%) 0.0000 0.6209 0.0043 -0.0001 -0.6659 0.0135 0.4131 0.0085 0.0000 0.0000 -0.0064 0.0000 0.0000 0.0034 -0.0085 ( 23.53%) 0.4851* B 10 s( 31.25%)p 2.19( 68.50%)d 0.01( 0.25%) -0.0003 0.5587 -0.0174 0.0032 0.7228 0.0568 -0.3991 0.0111 0.0000 0.0000 -0.0399 0.0000 0.0000 0.0213 -0.0206 11. (1.98438) BD ( 1) N 8 - B 12 ( 76.47%) 0.8745* N 8 s( 38.55%)p 1.59( 61.44%)d 0.00( 0.01%) 0.0000 -0.6209 -0.0043 0.0001 -0.0970 -0.0133 0.7776 -0.0087 0.0000 0.0000 0.0016 0.0000 0.0000 0.0070 0.0085 ( 23.53%) 0.4851* B 12 s( 31.25%)p 2.19( 68.50%)d 0.01( 0.25%) 0.0003 -0.5587 0.0174 -0.0032 0.0605 -0.0338 -0.8234 -0.0469 0.0000 0.0000 0.0098 0.0000 0.0000 0.0441 0.0206 12. (1.82091) BD ( 2) N 8 - B 12 ( 88.21%) 0.9392* N 8 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0003 0.0000 -0.0036 -0.0029 0.0000 0.0000 ( 11.79%) 0.3433* B 12 s( 0.00%)p 1.00( 99.62%)d 0.00( 0.38%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9976 -0.0315 0.0000 -0.0124 0.0601 0.0000 0.0000 13. (1.98438) BD ( 1) N 9 - B 11 ( 76.47%) 0.8745* N 9 s( 38.55%)p 1.59( 61.44%)d 0.00( 0.01%) 0.0000 -0.6209 -0.0043 0.0001 0.7219 -0.0008 -0.3048 0.0159 0.0000 0.0000 0.0053 0.0000 0.0000 -0.0049 0.0085 ( 23.53%) 0.4851* B 11 s( 31.25%)p 2.19( 68.50%)d 0.01( 0.25%) 0.0003 -0.5587 0.0174 -0.0032 -0.7434 -0.0237 0.3593 0.0527 0.0000 0.0000 0.0333 0.0000 0.0000 -0.0305 0.0206 14. (1.82091) BD ( 2) N 9 - B 11 ( 88.21%) 0.9392* N 9 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0003 0.0000 -0.0007 0.0046 0.0000 0.0000 ( 11.79%) 0.3433* B 11 s( 0.00%)p 1.00( 99.62%)d 0.00( 0.38%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9976 -0.0315 0.0000 0.0583 -0.0193 0.0000 0.0000 15. (1.98438) BD ( 1) N 9 - B 12 ( 76.47%) 0.8745* N 9 s( 38.55%)p 1.59( 61.44%)d 0.00( 0.01%) 0.0000 0.6209 0.0043 -0.0001 0.6907 0.0006 0.3702 -0.0159 0.0000 0.0000 0.0061 0.0000 0.0000 0.0038 -0.0085 ( 23.53%) 0.4851* B 12 s( 31.25%)p 2.19( 68.50%)d 0.01( 0.25%) -0.0003 0.5587 -0.0174 0.0032 -0.7070 -0.0188 -0.4264 -0.0547 0.0000 0.0000 0.0384 0.0000 0.0000 0.0239 -0.0206 16. (1.99943) CR ( 1) N 7 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. (1.99943) CR ( 1) N 8 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. (1.99943) CR ( 1) N 9 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 19. (1.99917) CR ( 1) B 10 s(100.00%)p 0.00( 0.00%) 1.0000 0.0008 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. (1.99917) CR ( 1) B 11 s(100.00%)p 0.00( 0.00%) 1.0000 0.0008 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. (1.99917) CR ( 1) B 12 s(100.00%)p 0.00( 0.00%) 1.0000 0.0008 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 22. (0.00102) RY*( 1) H 1 s( 98.57%)p 0.01( 1.43%) 0.0046 0.9928 0.0055 -0.1195 0.0000 23. (0.00039) RY*( 2) H 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 1.0000 24. (0.00035) RY*( 3) H 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.9989 0.0462 0.0000 25. (0.00001) RY*( 4) H 1 s( 1.52%)p64.90( 98.48%) 26. (0.00026) RY*( 1) H 2 s( 99.88%)p 0.00( 0.12%) 0.0005 0.9994 0.0309 -0.0160 0.0000 27. (0.00001) RY*( 2) H 2 s( 0.12%)p99.99( 99.88%) 28. (0.00001) RY*( 3) H 2 s( 0.03%)p99.99( 99.97%) 29. (0.00001) RY*( 4) H 2 s( 0.00%)p 1.00(100.00%) 30. (0.00102) RY*( 1) H 3 s( 98.57%)p 0.01( 1.43%) 0.0046 0.9928 0.1007 0.0645 0.0000 31. (0.00039) RY*( 2) H 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 1.0000 32. (0.00035) RY*( 3) H 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 -0.5395 0.8420 0.0000 33. (0.00001) RY*( 4) H 3 s( 1.52%)p64.90( 98.48%) 34. (0.00026) RY*( 1) H 4 s( 99.88%)p 0.00( 0.12%) 0.0005 0.9994 -0.0016 0.0347 0.0000 35. (0.00001) RY*( 2) H 4 s( 0.00%)p 1.00(100.00%) 36. (0.00001) RY*( 3) H 4 s( 0.16%)p99.99( 99.84%) 37. (0.00001) RY*( 4) H 4 s( 0.00%)p 1.00(100.00%) 38. (0.00102) RY*( 1) H 5 s( 98.57%)p 0.01( 1.43%) 0.0046 0.9928 -0.1062 0.0550 0.0000 39. (0.00039) RY*( 2) H 5 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 1.0000 40. (0.00035) RY*( 3) H 5 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.4595 0.8882 0.0000 41. (0.00001) RY*( 4) H 5 s( 1.52%)p64.91( 98.48%) 42. (0.00026) RY*( 1) H 6 s( 99.88%)p 0.00( 0.12%) 0.0005 0.9994 -0.0293 -0.0188 0.0000 43. (0.00001) RY*( 2) H 6 s( 0.11%)p99.99( 99.89%) 44. (0.00001) RY*( 3) H 6 s( 0.05%)p99.99( 99.95%) 45. (0.00001) RY*( 4) H 6 s( 0.00%)p 1.00(100.00%) 46. (0.00156) RY*( 1) N 7 s( 0.72%)p99.99( 92.49%)d 9.47( 6.79%) 0.0000 -0.0249 0.0789 -0.0183 -0.0035 -0.8542 0.0018 0.4418 0.0000 0.0000 0.2127 0.0000 0.0000 -0.1506 -0.0002 47. (0.00095) RY*( 2) N 7 s( 0.00%)p 1.00( 99.04%)d 0.01( 0.96%) 0.0000 0.0000 0.0000 0.0000 0.0004 0.4572 0.0008 0.8840 0.0000 0.0000 -0.0565 0.0000 0.0000 -0.0799 0.0000 48. (0.00010) RY*( 3) N 7 s( 81.14%)p 0.00( 0.12%)d 0.23( 18.74%) 0.0000 -0.0044 0.8798 0.1930 -0.0045 -0.0303 0.0023 0.0157 0.0000 0.0000 -0.3097 0.0000 0.0000 0.2190 -0.2086 49. (0.00009) RY*( 4) N 7 s( 0.00%)p 1.00( 58.09%)d 0.72( 41.91%) 50. (0.00004) RY*( 5) N 7 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 51. (0.00003) RY*( 6) N 7 s( 0.00%)p 1.00( 0.96%)d99.99( 99.04%) 52. (0.00002) RY*( 7) N 7 s( 99.67%)p 0.00( 0.11%)d 0.00( 0.22%) 53. (0.00000) RY*( 8) N 7 s( 0.00%)p 1.00( 41.91%)d 1.39( 58.09%) 54. (0.00001) RY*( 9) N 7 s( 13.27%)p 0.54( 7.22%)d 5.99( 79.51%) 55. (0.00001) RY*(10) N 7 s( 5.28%)p 0.01( 0.03%)d17.95( 94.69%) 56. (0.00156) RY*( 1) N 8 s( 0.72%)p99.99( 92.49%)d 9.47( 6.79%) 0.0000 -0.0249 0.0789 -0.0183 0.0033 0.8097 0.0021 0.5189 0.0000 0.0000 -0.2368 0.0000 0.0000 -0.1089 -0.0002 57. (0.00095) RY*( 2) N 8 s( 0.00%)p 1.00( 99.04%)d 0.01( 0.96%) 0.0000 0.0000 0.0000 0.0000 -0.0005 -0.5370 0.0008 0.8379 0.0000 0.0000 0.0409 0.0000 0.0000 -0.0888 0.0000 58. (0.00010) RY*( 3) N 8 s( 81.14%)p 0.00( 0.12%)d 0.23( 18.74%) 0.0000 -0.0044 0.8798 0.1931 0.0043 0.0288 0.0027 0.0184 0.0000 0.0000 0.3446 0.0000 0.0000 0.1587 -0.2086 59. (0.00009) RY*( 4) N 8 s( 0.00%)p 1.00( 58.09%)d 0.72( 41.91%) 60. (0.00004) RY*( 5) N 8 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 61. (0.00003) RY*( 6) N 8 s( 0.00%)p 1.00( 0.96%)d99.99( 99.04%) 62. (0.00002) RY*( 7) N 8 s( 99.68%)p 0.00( 0.10%)d 0.00( 0.22%) 63. (0.00000) RY*( 8) N 8 s( 0.00%)p 1.00( 41.90%)d 1.39( 58.10%) 64. (0.00001) RY*( 9) N 8 s( 13.29%)p 0.54( 7.22%)d 5.98( 79.49%) 65. (0.00001) RY*(10) N 8 s( 5.26%)p 0.01( 0.03%)d18.02( 94.71%) 66. (0.00156) RY*( 1) N 9 s( 0.72%)p99.99( 92.49%)d 9.47( 6.79%) 0.0000 -0.0249 0.0789 -0.0183 0.0002 0.0445 -0.0039 -0.9607 0.0000 0.0000 0.0241 0.0000 0.0000 0.2595 -0.0002 67. (0.00095) RY*( 2) N 9 s( 0.00%)p 1.00( 99.04%)d 0.01( 0.96%) 0.0000 0.0000 0.0000 0.0000 0.0009 0.9941 0.0000 0.0461 0.0000 0.0000 -0.0974 0.0000 0.0000 0.0090 0.0000 68. (0.00010) RY*( 3) N 9 s( 81.14%)p 0.00( 0.12%)d 0.23( 18.74%) 0.0000 -0.0044 0.8798 0.1931 0.0002 0.0016 -0.0050 -0.0341 0.0000 0.0000 -0.0349 0.0000 0.0000 -0.3777 -0.2086 69. (0.00009) RY*( 4) N 9 s( 0.00%)p 1.00( 58.09%)d 0.72( 41.91%) 70. (0.00004) RY*( 5) N 9 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 71. (0.00003) RY*( 6) N 9 s( 0.00%)p 1.00( 0.96%)d99.99( 99.04%) 72. (0.00002) RY*( 7) N 9 s( 99.66%)p 0.00( 0.11%)d 0.00( 0.22%) 73. (0.00000) RY*( 8) N 9 s( 0.00%)p 1.00( 41.91%)d 1.39( 58.09%) 74. (0.00001) RY*( 9) N 9 s( 13.24%)p 0.54( 7.21%)d 6.01( 79.55%) 75. (0.00001) RY*(10) N 9 s( 5.32%)p 0.01( 0.04%)d17.79( 94.64%) 76. (0.00332) RY*( 1) B 10 s( 0.11%)p99.99( 80.11%)d99.99( 19.78%) 0.0000 -0.0053 0.0132 0.0299 0.0019 0.0413 -0.0403 -0.8932 0.0000 0.0000 -0.0408 0.0000 0.0000 -0.4403 -0.0480 77. (0.00272) RY*( 2) B 10 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 0.0000 0.0000 0.0000 0.0000 -0.0818 0.9955 -0.0038 0.0460 0.0000 0.0000 -0.0134 0.0000 0.0000 0.0012 0.0000 78. (0.00202) RY*( 3) B 10 s( 0.00%)p 1.00( 0.25%)d99.99( 99.75%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0476 -0.0161 0.0000 0.9972 0.0554 0.0000 0.0000 79. (0.00072) RY*( 4) B 10 s( 86.72%)p 0.03( 3.02%)d 0.12( 10.26%) 0.0000 0.0144 0.9311 0.0054 0.0014 -0.0080 -0.0297 0.1711 0.0000 0.0000 -0.0293 0.0000 0.0000 -0.3175 0.0306 80. (0.00042) RY*( 5) B 10 s( 0.00%)p 1.00( 0.37%)d99.99( 99.63%) 0.0000 0.0000 -0.0001 0.0000 0.0576 0.0182 0.0027 0.0008 0.0000 0.0000 0.9939 0.0000 0.0000 -0.0921 0.0000 81. (0.00021) RY*( 6) B 10 s( 86.72%)p 0.02( 1.84%)d 0.13( 11.45%) 0.0000 -0.0031 0.1351 0.9214 -0.0004 0.0063 0.0077 -0.1352 0.0000 0.0000 0.0312 0.0000 0.0000 0.3366 0.0136 82. (0.00012) RY*( 7) B 10 s( 0.00%)p 1.00( 63.22%)d 0.58( 36.78%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0025 0.7951 0.0000 0.0464 -0.6047 0.0000 0.0000 83. (0.00000) RY*( 8) B 10 s( 0.00%)p 1.00( 36.90%)d 1.71( 63.10%) 84. (0.00000) RY*( 9) B 10 s( 26.31%)p 0.57( 14.96%)d 2.23( 58.74%) 85. (0.00001) RY*(10) B 10 s( 0.18%)p 1.48( 0.26%)d99.99( 99.56%) 86. (0.00332) RY*( 1) B 11 s( 0.11%)p99.99( 80.11%)d99.99( 19.78%) 0.0000 -0.0053 0.0132 0.0299 0.0339 0.7529 0.0218 0.4823 0.0000 0.0000 0.4017 0.0000 0.0000 0.1848 -0.0479 87. (0.00272) RY*( 2) B 11 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 0.0000 0.0000 0.0000 0.0000 0.0442 -0.5376 -0.0689 0.8391 0.0000 0.0000 0.0057 0.0000 -0.0001 -0.0122 0.0000 88. (0.00202) RY*( 3) B 11 s( 0.00%)p 1.00( 0.25%)d99.99( 99.75%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0476 -0.0162 0.0000 -0.5466 0.8359 0.0000 0.0000 89. (0.00072) RY*( 4) B 11 s( 86.72%)p 0.03( 3.02%)d 0.12( 10.26%) 0.0000 0.0144 0.9311 0.0054 0.0250 -0.1442 0.0160 -0.0924 0.0000 0.0000 0.2897 0.0000 0.0000 0.1333 0.0306 90. (0.00042) RY*( 5) B 11 s( 0.00%)p 1.00( 0.37%)d99.99( 99.63%) 0.0000 0.0000 0.0000 0.0000 -0.0311 -0.0098 0.0485 0.0153 0.0000 0.0000 -0.4172 0.0000 0.0000 0.9068 0.0000 91. (0.00021) RY*( 6) B 11 s( 86.71%)p 0.02( 1.84%)d 0.13( 11.45%) 0.0000 -0.0031 0.1352 0.9213 -0.0065 0.1140 -0.0042 0.0730 0.0000 0.0000 -0.3071 0.0000 0.0000 -0.1413 0.0136 92. (0.00012) RY*( 7) B 11 s( 0.00%)p 1.00( 63.22%)d 0.58( 36.78%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0025 0.7951 0.0000 0.5005 0.3425 0.0000 0.0000 93. (0.00000) RY*( 8) B 11 s( 26.30%)p 0.57( 14.99%)d 2.23( 58.71%) 94. (0.00000) RY*( 9) B 11 s( 0.00%)p 1.00( 36.90%)d 1.71( 63.10%) 95. (0.00001) RY*(10) B 11 s( 0.19%)p 1.21( 0.22%)d99.99( 99.59%) 96. (0.00332) RY*( 1) B 12 s( 0.11%)p99.99( 80.11%)d99.99( 19.78%) 0.0000 -0.0053 0.0132 0.0299 -0.0358 -0.7942 0.0185 0.4108 0.0000 0.0000 -0.3609 0.0000 0.0000 0.2555 -0.0480 97. (0.00272) RY*( 2) B 12 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 0.0000 0.0000 0.0000 0.0000 -0.0376 0.4579 -0.0727 0.8851 0.0000 0.0000 -0.0078 0.0000 0.0001 -0.0110 0.0000 98. (0.00202) RY*( 3) B 12 s( 0.00%)p 1.00( 0.25%)d99.99( 99.75%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 -0.0476 0.0162 0.0000 0.4506 0.8913 0.0000 0.0000 99. (0.00072) RY*( 4) B 12 s( 86.72%)p 0.03( 3.02%)d 0.12( 10.26%) 0.0000 0.0144 0.9311 0.0054 -0.0264 0.1521 0.0137 -0.0787 0.0000 0.0000 -0.2603 0.0000 0.0000 0.1842 0.0306 100. (0.00042) RY*( 5) B 12 s( 0.00%)p 1.00( 0.37%)d99.99( 99.63%) 0.0000 0.0000 0.0000 0.0000 0.0265 0.0084 0.0512 0.0162 0.0000 0.0000 0.5767 0.0000 0.0000 0.8147 0.0000 101. (0.00021) RY*( 6) B 12 s( 86.72%)p 0.02( 1.84%)d 0.13( 11.45%) 0.0000 -0.0031 0.1351 0.9214 0.0069 -0.1202 -0.0035 0.0622 0.0000 0.0001 0.2759 -0.0001 0.0000 -0.1953 0.0136 102. (0.00012) RY*( 7) B 12 s( 0.00%)p 1.00( 63.22%)d 0.58( 36.78%) 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 -0.0025 -0.7951 0.0000 0.5469 -0.2622 0.0000 0.0000 103. (0.00000) RY*( 8) B 12 s( 26.30%)p 0.57( 14.99%)d 2.23( 58.71%) 104. (0.00000) RY*( 9) B 12 s( 0.00%)p 1.00( 36.90%)d 1.71( 63.10%) 105. (0.00001) RY*(10) B 12 s( 0.19%)p 1.19( 0.22%)d99.99( 99.59%) 106. (0.01234) BD*( 1) H 1 - N 9 ( 71.92%) 0.8481* H 1 s( 99.91%)p 0.00( 0.09%) -0.9996 0.0010 0.0014 -0.0295 0.0000 ( 28.08%) -0.5299* N 9 s( 22.82%)p 3.38( 77.15%)d 0.00( 0.03%) 0.0002 -0.4776 0.0114 -0.0006 -0.0406 -0.0006 0.8773 0.0130 0.0000 0.0000 0.0011 0.0000 0.0000 0.0121 0.0119 107. (0.00614) BD*( 1) H 2 - B 12 ( 45.97%) 0.6780* H 2 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0002 0.0170 -0.0088 0.0000 ( 54.03%) -0.7351* B 12 s( 37.47%)p 1.67( 62.46%)d 0.00( 0.07%) 0.0006 -0.6120 -0.0129 0.0016 -0.7015 0.0239 0.3629 -0.0124 0.0000 0.0000 0.0193 0.0000 0.0000 -0.0136 0.0098 108. (0.01234) BD*( 1) H 3 - N 8 ( 71.92%) 0.8481* H 3 s( 99.91%)p 0.00( 0.09%) 0.9996 -0.0010 -0.0249 -0.0159 0.0000 ( 28.08%) -0.5299* N 8 s( 22.82%)p 3.38( 77.15%)d 0.00( 0.03%) -0.0002 0.4776 -0.0114 0.0006 0.7395 0.0110 0.4738 0.0070 0.0000 0.0000 0.0111 0.0000 0.0000 0.0051 -0.0119 109. (0.00614) BD*( 1) H 4 - B 10 ( 45.97%) 0.6780* H 4 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0002 -0.0009 0.0192 0.0000 ( 54.03%) -0.7351* B 10 s( 37.47%)p 1.67( 62.46%)d 0.00( 0.07%) 0.0006 -0.6120 -0.0129 0.0016 0.0365 -0.0012 -0.7890 0.0269 0.0000 0.0000 0.0022 0.0000 0.0000 0.0235 0.0098 110. (0.01234) BD*( 1) H 5 - N 7 ( 71.92%) 0.8481* H 5 s( 99.91%)p 0.00( 0.09%) -0.9996 0.0010 -0.0262 0.0136 0.0000 ( 28.08%) -0.5299* N 7 s( 22.82%)p 3.38( 77.15%)d 0.00( 0.03%) 0.0002 -0.4776 0.0114 -0.0006 0.7801 0.0116 -0.4035 -0.0060 0.0000 0.0000 0.0099 0.0000 0.0000 -0.0070 0.0119 111. (0.00614) BD*( 1) H 6 - B 11 ( 45.97%) 0.6780* H 6 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0002 -0.0162 -0.0103 0.0000 ( 54.03%) -0.7351* B 11 s( 37.47%)p 1.67( 62.46%)d 0.00( 0.07%) 0.0006 -0.6120 -0.0129 0.0016 0.6651 -0.0226 0.4261 -0.0145 0.0000 0.0000 -0.0214 0.0000 0.0000 -0.0099 0.0098 112. (0.01539) BD*( 1) N 7 - B 10 ( 23.53%) 0.4851* N 7 s( 38.55%)p 1.59( 61.44%)d 0.00( 0.01%) 0.0000 -0.6209 -0.0043 0.0001 -0.6250 0.0142 -0.4728 -0.0072 0.0000 0.0000 -0.0069 0.0000 0.0000 -0.0021 0.0085 ( 76.47%) -0.8745* B 10 s( 31.25%)p 2.19( 68.50%)d 0.01( 0.25%) 0.0003 -0.5587 0.0174 -0.0032 0.6828 0.0575 0.4641 -0.0058 0.0000 0.0000 -0.0431 0.0000 0.0000 -0.0136 0.0206 113. (0.17641) BD*( 2) N 7 - B 10 ( 11.79%) 0.3433* N 7 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -1.0000 0.0003 0.0000 -0.0043 0.0017 0.0000 0.0000 ( 88.21%) -0.9392* B 10 s( 0.00%)p 1.00( 99.62%)d 0.00( 0.38%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.9976 0.0315 0.0000 0.0459 0.0408 0.0000 0.0000 114. (0.01539) BD*( 1) N 7 - B 11 ( 23.53%) 0.4851* N 7 s( 38.55%)p 1.59( 61.44%)d 0.00( 0.01%) 0.0000 0.6209 0.0043 -0.0001 -0.0248 -0.0141 -0.7833 0.0074 0.0000 0.0000 0.0003 0.0000 0.0000 -0.0072 -0.0085 ( 76.47%) -0.8745* B 11 s( 31.25%)p 2.19( 68.50%)d 0.01( 0.25%) -0.0003 0.5587 -0.0174 0.0032 -0.0157 -0.0380 0.8255 0.0436 0.0000 0.0000 0.0015 0.0000 0.0000 -0.0452 -0.0206 115. (0.01539) BD*( 1) N 8 - B 10 ( 23.53%) 0.4851* N 8 s( 38.55%)p 1.59( 61.44%)d 0.00( 0.01%) 0.0000 -0.6209 -0.0043 0.0001 0.6659 -0.0135 -0.4131 -0.0085 0.0000 0.0000 0.0064 0.0000 0.0000 -0.0034 0.0085 ( 76.47%) -0.8745* B 10 s( 31.25%)p 2.19( 68.50%)d 0.01( 0.25%) 0.0003 -0.5587 0.0174 -0.0032 -0.7228 -0.0568 0.3991 -0.0111 0.0000 0.0000 0.0399 0.0000 0.0000 -0.0213 0.0206 116. (0.01539) BD*( 1) N 8 - B 12 ( 23.53%) 0.4851* N 8 s( 38.55%)p 1.59( 61.44%)d 0.00( 0.01%) 0.0000 0.6209 0.0043 -0.0001 0.0970 0.0133 -0.7776 0.0087 0.0000 0.0000 -0.0016 0.0000 0.0000 -0.0070 -0.0085 ( 76.47%) -0.8745* B 12 s( 31.25%)p 2.19( 68.50%)d 0.01( 0.25%) -0.0003 0.5587 -0.0174 0.0032 -0.0605 0.0338 0.8234 0.0469 0.0000 0.0000 -0.0098 0.0000 0.0000 -0.0441 -0.0206 117. (0.17641) BD*( 2) N 8 - B 12 ( 11.79%) 0.3433* N 8 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -1.0000 0.0003 0.0000 0.0036 0.0029 0.0000 0.0000 ( 88.21%) -0.9392* B 12 s( 0.00%)p 1.00( 99.62%)d 0.00( 0.38%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.9976 0.0315 0.0000 0.0124 -0.0601 0.0000 0.0000 118. (0.01539) BD*( 1) N 9 - B 11 ( 23.53%) 0.4851* N 9 s( 38.55%)p 1.59( 61.44%)d 0.00( 0.01%) 0.0000 0.6209 0.0043 -0.0001 -0.7219 0.0008 0.3048 -0.0159 0.0000 0.0000 -0.0053 0.0000 0.0000 0.0049 -0.0085 ( 76.47%) -0.8745* B 11 s( 31.25%)p 2.19( 68.50%)d 0.01( 0.25%) -0.0003 0.5587 -0.0174 0.0032 0.7434 0.0237 -0.3593 -0.0527 0.0000 0.0000 -0.0333 0.0000 0.0000 0.0305 -0.0206 119. (0.17641) BD*( 2) N 9 - B 11 ( 11.79%) 0.3433* N 9 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -1.0000 0.0003 0.0000 0.0007 -0.0046 0.0000 0.0000 ( 88.21%) -0.9392* B 11 s( 0.00%)p 1.00( 99.62%)d 0.00( 0.38%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.9976 0.0315 0.0000 -0.0583 0.0193 0.0000 0.0000 120. (0.01539) BD*( 1) N 9 - B 12 ( 23.53%) 0.4851* N 9 s( 38.55%)p 1.59( 61.44%)d 0.00( 0.01%) 0.0000 -0.6209 -0.0043 0.0001 -0.6907 -0.0006 -0.3702 0.0159 0.0000 0.0000 -0.0061 0.0000 0.0000 -0.0038 0.0085 ( 76.47%) -0.8745* B 12 s( 31.25%)p 2.19( 68.50%)d 0.01( 0.25%) 0.0003 -0.5587 0.0174 -0.0032 0.7070 0.0188 0.4264 0.0547 0.0000 0.0000 -0.0384 0.0000 0.0000 -0.0239 0.0206 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 ======================================================================================== 7. BD ( 1) N 7 - B 10 90.0 34.1 90.0 38.2 4.1 90.0 211.8 2.3 8. BD ( 2) N 7 - B 10 90.0 34.1 0.0 0.0 90.0 0.0 0.0 90.0 9. BD ( 1) N 7 - B 11 90.0 271.2 90.0 267.1 4.1 90.0 93.5 2.3 10. BD ( 1) N 8 - B 10 90.0 151.2 90.0 147.1 4.1 90.0 333.5 2.3 11. BD ( 1) N 8 - B 12 90.0 274.1 90.0 278.2 4.1 90.0 91.8 2.3 12. BD ( 2) N 8 - B 12 90.0 274.1 0.0 0.0 90.0 0.0 0.0 90.0 13. BD ( 1) N 9 - B 11 90.0 154.1 90.0 158.2 4.1 90.0 331.8 2.3 14. BD ( 2) N 9 - B 11 90.0 154.1 0.0 0.0 90.0 0.0 0.0 90.0 15. BD ( 1) N 9 - B 12 90.0 31.2 90.0 27.1 4.1 90.0 213.5 2.3 113. BD*( 2) N 7 - B 10 90.0 34.1 0.0 0.0 90.0 0.0 0.0 90.0 117. BD*( 2) N 8 - B 12 90.0 274.1 0.0 0.0 90.0 0.0 0.0 90.0 119. BD*( 2) N 9 - B 11 90.0 154.1 0.0 0.0 90.0 0.0 0.0 90.0 Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) H 1 - N 9 / 86. RY*( 1) B 11 0.90 1.53 0.033 1. BD ( 1) H 1 - N 9 / 96. RY*( 1) B 12 0.90 1.53 0.033 1. BD ( 1) H 1 - N 9 /114. BD*( 1) N 7 - B 11 1.83 1.12 0.040 1. BD ( 1) H 1 - N 9 /116. BD*( 1) N 8 - B 12 1.83 1.12 0.040 1. BD ( 1) H 1 - N 9 /118. BD*( 1) N 9 - B 11 1.12 1.12 0.032 1. BD ( 1) H 1 - N 9 /120. BD*( 1) N 9 - B 12 1.12 1.12 0.032 2. BD ( 1) H 2 - B 12 / 56. RY*( 1) N 8 0.70 1.88 0.032 2. BD ( 1) H 2 - B 12 / 66. RY*( 1) N 9 0.70 1.88 0.032 2. BD ( 1) H 2 - B 12 /115. BD*( 1) N 8 - B 10 3.38 0.91 0.050 2. BD ( 1) H 2 - B 12 /118. BD*( 1) N 9 - B 11 3.38 0.91 0.050 3. BD ( 1) H 3 - N 8 / 76. RY*( 1) B 10 0.90 1.53 0.033 3. BD ( 1) H 3 - N 8 / 96. RY*( 1) B 12 0.90 1.53 0.033 3. BD ( 1) H 3 - N 8 /112. BD*( 1) N 7 - B 10 1.83 1.12 0.040 3. BD ( 1) H 3 - N 8 /115. BD*( 1) N 8 - B 10 1.12 1.12 0.032 3. BD ( 1) H 3 - N 8 /116. BD*( 1) N 8 - B 12 1.12 1.12 0.032 3. BD ( 1) H 3 - N 8 /120. BD*( 1) N 9 - B 12 1.83 1.12 0.040 4. BD ( 1) H 4 - B 10 / 46. RY*( 1) N 7 0.70 1.88 0.032 4. BD ( 1) H 4 - B 10 / 56. RY*( 1) N 8 0.70 1.88 0.032 4. BD ( 1) H 4 - B 10 /114. BD*( 1) N 7 - B 11 3.38 0.91 0.050 4. BD ( 1) H 4 - B 10 /116. BD*( 1) N 8 - B 12 3.38 0.91 0.050 5. BD ( 1) H 5 - N 7 / 76. RY*( 1) B 10 0.90 1.53 0.033 5. BD ( 1) H 5 - N 7 / 86. RY*( 1) B 11 0.90 1.53 0.033 5. BD ( 1) H 5 - N 7 /112. BD*( 1) N 7 - B 10 1.12 1.12 0.032 5. BD ( 1) H 5 - N 7 /114. BD*( 1) N 7 - B 11 1.12 1.12 0.032 5. BD ( 1) H 5 - N 7 /115. BD*( 1) N 8 - B 10 1.83 1.12 0.040 5. BD ( 1) H 5 - N 7 /118. BD*( 1) N 9 - B 11 1.83 1.12 0.040 6. BD ( 1) H 6 - B 11 / 46. RY*( 1) N 7 0.70 1.88 0.032 6. BD ( 1) H 6 - B 11 / 66. RY*( 1) N 9 0.70 1.88 0.032 6. BD ( 1) H 6 - B 11 /112. BD*( 1) N 7 - B 10 3.38 0.91 0.050 6. BD ( 1) H 6 - B 11 /120. BD*( 1) N 9 - B 12 3.38 0.91 0.050 7. BD ( 1) N 7 - B 10 / 87. RY*( 2) B 11 1.29 1.11 0.034 7. BD ( 1) N 7 - B 10 /108. BD*( 1) H 3 - N 8 1.89 1.18 0.042 7. BD ( 1) N 7 - B 10 /110. BD*( 1) H 5 - N 7 1.65 1.18 0.039 7. BD ( 1) N 7 - B 10 /111. BD*( 1) H 6 - B 11 1.52 1.20 0.038 7. BD ( 1) N 7 - B 10 /114. BD*( 1) N 7 - B 11 5.00 1.19 0.069 7. BD ( 1) N 7 - B 10 /118. BD*( 1) N 9 - B 11 0.63 1.19 0.025 8. BD ( 2) N 7 - B 10 / 39. RY*( 2) H 5 0.74 2.54 0.040 8. BD ( 2) N 7 - B 10 / 88. RY*( 3) B 11 0.95 1.85 0.039 8. BD ( 2) N 7 - B 10 / 92. RY*( 7) B 11 1.17 1.08 0.033 8. BD ( 2) N 7 - B 10 /113. BD*( 2) N 7 - B 10 0.72 0.33 0.014 8. BD ( 2) N 7 - B 10 /119. BD*( 2) N 9 - B 11 37.56 0.33 0.100 9. BD ( 1) N 7 - B 11 / 77. RY*( 2) B 10 1.29 1.11 0.034 9. BD ( 1) N 7 - B 11 /106. BD*( 1) H 1 - N 9 1.89 1.18 0.042 9. BD ( 1) N 7 - B 11 /109. BD*( 1) H 4 - B 10 1.52 1.20 0.038 9. BD ( 1) N 7 - B 11 /110. BD*( 1) H 5 - N 7 1.64 1.18 0.039 9. BD ( 1) N 7 - B 11 /112. BD*( 1) N 7 - B 10 5.00 1.19 0.069 9. BD ( 1) N 7 - B 11 /115. BD*( 1) N 8 - B 10 0.63 1.19 0.025 10. BD ( 1) N 8 - B 10 / 97. RY*( 2) B 12 1.29 1.11 0.034 10. BD ( 1) N 8 - B 10 /107. BD*( 1) H 2 - B 12 1.52 1.20 0.038 10. BD ( 1) N 8 - B 10 /108. BD*( 1) H 3 - N 8 1.64 1.18 0.039 10. BD ( 1) N 8 - B 10 /110. BD*( 1) H 5 - N 7 1.89 1.18 0.042 10. BD ( 1) N 8 - B 10 /116. BD*( 1) N 8 - B 12 5.00 1.19 0.069 10. BD ( 1) N 8 - B 10 /120. BD*( 1) N 9 - B 12 0.63 1.19 0.025 11. BD ( 1) N 8 - B 12 / 77. RY*( 2) B 10 1.29 1.11 0.034 11. BD ( 1) N 8 - B 12 /106. BD*( 1) H 1 - N 9 1.89 1.18 0.042 11. BD ( 1) N 8 - B 12 /108. BD*( 1) H 3 - N 8 1.65 1.18 0.039 11. BD ( 1) N 8 - B 12 /109. BD*( 1) H 4 - B 10 1.52 1.20 0.038 11. BD ( 1) N 8 - B 12 /112. BD*( 1) N 7 - B 10 0.63 1.19 0.025 11. BD ( 1) N 8 - B 12 /115. BD*( 1) N 8 - B 10 5.00 1.19 0.069 12. BD ( 2) N 8 - B 12 / 31. RY*( 2) H 3 0.74 2.54 0.040 12. BD ( 2) N 8 - B 12 / 78. RY*( 3) B 10 0.95 1.85 0.039 12. BD ( 2) N 8 - B 12 / 82. RY*( 7) B 10 1.17 1.08 0.033 12. BD ( 2) N 8 - B 12 /113. BD*( 2) N 7 - B 10 37.56 0.33 0.100 12. BD ( 2) N 8 - B 12 /117. BD*( 2) N 8 - B 12 0.72 0.33 0.014 13. BD ( 1) N 9 - B 11 / 97. RY*( 2) B 12 1.29 1.11 0.034 13. BD ( 1) N 9 - B 11 /106. BD*( 1) H 1 - N 9 1.65 1.18 0.039 13. BD ( 1) N 9 - B 11 /107. BD*( 1) H 2 - B 12 1.52 1.20 0.038 13. BD ( 1) N 9 - B 11 /110. BD*( 1) H 5 - N 7 1.89 1.18 0.042 13. BD ( 1) N 9 - B 11 /116. BD*( 1) N 8 - B 12 0.63 1.19 0.025 13. BD ( 1) N 9 - B 11 /120. BD*( 1) N 9 - B 12 5.00 1.19 0.069 14. BD ( 2) N 9 - B 11 / 23. RY*( 2) H 1 0.74 2.54 0.040 14. BD ( 2) N 9 - B 11 / 98. RY*( 3) B 12 0.95 1.85 0.039 14. BD ( 2) N 9 - B 11 /102. RY*( 7) B 12 1.17 1.08 0.033 14. BD ( 2) N 9 - B 11 /117. BD*( 2) N 8 - B 12 37.56 0.33 0.100 14. BD ( 2) N 9 - B 11 /119. BD*( 2) N 9 - B 11 0.72 0.33 0.014 15. BD ( 1) N 9 - B 12 / 87. RY*( 2) B 11 1.29 1.11 0.034 15. BD ( 1) N 9 - B 12 /106. BD*( 1) H 1 - N 9 1.64 1.18 0.039 15. BD ( 1) N 9 - B 12 /108. BD*( 1) H 3 - N 8 1.89 1.18 0.042 15. BD ( 1) N 9 - B 12 /111. BD*( 1) H 6 - B 11 1.52 1.20 0.038 15. BD ( 1) N 9 - B 12 /114. BD*( 1) N 7 - B 11 0.63 1.19 0.025 15. BD ( 1) N 9 - B 12 /118. BD*( 1) N 9 - B 11 5.00 1.19 0.069 16. CR ( 1) N 7 / 77. RY*( 2) B 10 1.82 14.56 0.145 16. CR ( 1) N 7 / 87. RY*( 2) B 11 1.82 14.56 0.145 16. CR ( 1) N 7 /112. BD*( 1) N 7 - B 10 0.75 14.64 0.094 16. CR ( 1) N 7 /114. BD*( 1) N 7 - B 11 0.75 14.64 0.094 17. CR ( 1) N 8 / 77. RY*( 2) B 10 1.82 14.56 0.145 17. CR ( 1) N 8 / 97. RY*( 2) B 12 1.82 14.56 0.145 17. CR ( 1) N 8 /115. BD*( 1) N 8 - B 10 0.75 14.64 0.094 17. CR ( 1) N 8 /116. BD*( 1) N 8 - B 12 0.75 14.64 0.094 18. CR ( 1) N 9 / 87. RY*( 2) B 11 1.82 14.56 0.145 18. CR ( 1) N 9 / 97. RY*( 2) B 12 1.82 14.56 0.145 18. CR ( 1) N 9 /118. BD*( 1) N 9 - B 11 0.75 14.64 0.094 18. CR ( 1) N 9 /120. BD*( 1) N 9 - B 12 0.75 14.64 0.094 19. CR ( 1) B 10 /108. BD*( 1) H 3 - N 8 0.94 7.14 0.074 19. CR ( 1) B 10 /110. BD*( 1) H 5 - N 7 0.94 7.14 0.074 19. CR ( 1) B 10 /114. BD*( 1) N 7 - B 11 2.03 7.16 0.108 19. CR ( 1) B 10 /116. BD*( 1) N 8 - B 12 2.03 7.16 0.108 20. CR ( 1) B 11 /106. BD*( 1) H 1 - N 9 0.94 7.14 0.074 20. CR ( 1) B 11 /110. BD*( 1) H 5 - N 7 0.94 7.14 0.074 20. CR ( 1) B 11 /112. BD*( 1) N 7 - B 10 2.03 7.16 0.108 20. CR ( 1) B 11 /120. BD*( 1) N 9 - B 12 2.03 7.16 0.108 21. CR ( 1) B 12 /106. BD*( 1) H 1 - N 9 0.94 7.14 0.074 21. CR ( 1) B 12 /108. BD*( 1) H 3 - N 8 0.94 7.14 0.074 21. CR ( 1) B 12 /115. BD*( 1) N 8 - B 10 2.03 7.16 0.108 21. CR ( 1) B 12 /118. BD*( 1) N 9 - B 11 2.03 7.16 0.108 113. BD*( 2) N 7 - B 10 / 78. RY*( 3) B 10 0.52 1.51 0.084 113. BD*( 2) N 7 - B 10 / 82. RY*( 7) B 10 1.60 0.75 0.104 117. BD*( 2) N 8 - B 12 / 98. RY*( 3) B 12 0.52 1.51 0.084 117. BD*( 2) N 8 - B 12 /102. RY*( 7) B 12 1.60 0.75 0.104 119. BD*( 2) N 9 - B 11 / 88. RY*( 3) B 11 0.52 1.51 0.084 119. BD*( 2) N 9 - B 11 / 92. RY*( 7) B 11 1.60 0.75 0.104 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (H6B3N3) 1. BD ( 1) H 1 - N 9 1.98495 -0.61480 114(v),116(v),118(g),120(g) 86(v),96(v) 2. BD ( 1) H 2 - B 12 1.98670 -0.40393 115(v),118(v),56(v),66(v) 3. BD ( 1) H 3 - N 8 1.98495 -0.61480 112(v),120(v),116(g),115(g) 76(v),96(v) 4. BD ( 1) H 4 - B 10 1.98670 -0.40393 114(v),116(v),46(v),56(v) 5. BD ( 1) H 5 - N 7 1.98495 -0.61481 115(v),118(v),112(g),114(g) 76(v),86(v) 6. BD ( 1) H 6 - B 11 1.98670 -0.40394 120(v),112(v),66(v),46(v) 7. BD ( 1) N 7 - B 10 1.98438 -0.68872 114(g),108(v),110(g),111(v) 87(v),118(v) 8. BD ( 2) N 7 - B 10 1.82091 -0.27140 119(v),92(v),88(v),39(v) 113(g) 9. BD ( 1) N 7 - B 11 1.98438 -0.68869 112(g),106(v),110(g),109(v) 77(v),115(v) 10. BD ( 1) N 8 - B 10 1.98438 -0.68869 116(g),110(v),108(g),107(v) 97(v),120(v) 11. BD ( 1) N 8 - B 12 1.98438 -0.68872 115(g),106(v),108(g),109(v) 77(v),112(v) 12. BD ( 2) N 8 - B 12 1.82091 -0.27139 113(v),82(v),78(v),31(v) 117(g) 13. BD ( 1) N 9 - B 11 1.98438 -0.68872 120(g),110(v),106(g),107(v) 97(v),116(v) 14. BD ( 2) N 9 - B 11 1.82091 -0.27139 117(v),102(v),98(v),23(v) 119(g) 15. BD ( 1) N 9 - B 12 1.98438 -0.68870 118(g),108(v),106(g),111(v) 87(v),114(v) 16. CR ( 1) N 7 1.99943 -14.13097 77(v),87(v),112(g),114(g) 17. CR ( 1) N 8 1.99943 -14.13097 97(v),77(v),116(g),115(g) 18. CR ( 1) N 9 1.99943 -14.13097 87(v),97(v),118(g),120(g) 19. CR ( 1) B 10 1.99917 -6.65247 114(v),116(v),110(v),108(v) 20. CR ( 1) B 11 1.99917 -6.65247 120(v),112(v),106(v),110(v) 21. CR ( 1) B 12 1.99917 -6.65247 115(v),118(v),108(v),106(v) 22. RY*( 1) H 1 0.00102 0.69914 23. RY*( 2) H 1 0.00039 2.26809 24. RY*( 3) H 1 0.00035 2.51062 25. RY*( 4) H 1 0.00001 3.01236 26. RY*( 1) H 2 0.00026 0.73512 27. RY*( 2) H 2 0.00001 2.84403 28. RY*( 3) H 2 0.00001 2.51836 29. RY*( 4) H 2 0.00001 2.22599 30. RY*( 1) H 3 0.00102 0.69914 31. RY*( 2) H 3 0.00039 2.26809 32. RY*( 3) H 3 0.00035 2.51063 33. RY*( 4) H 3 0.00001 3.01236 34. RY*( 1) H 4 0.00026 0.73512 35. RY*( 2) H 4 0.00001 2.40069 36. RY*( 3) H 4 0.00001 2.96171 37. RY*( 4) H 4 0.00001 2.22599 38. RY*( 1) H 5 0.00102 0.69913 39. RY*( 2) H 5 0.00039 2.26810 40. RY*( 3) H 5 0.00035 2.51062 41. RY*( 4) H 5 0.00001 3.01237 42. RY*( 1) H 6 0.00026 0.73512 43. RY*( 2) H 6 0.00001 2.79904 44. RY*( 3) H 6 0.00001 2.56335 45. RY*( 4) H 6 0.00001 2.22599 46. RY*( 1) N 7 0.00156 1.47219 47. RY*( 2) N 7 0.00095 1.19036 48. RY*( 3) N 7 0.00010 2.12741 49. RY*( 4) N 7 0.00009 1.25288 50. RY*( 5) N 7 0.00004 1.98326 51. RY*( 6) N 7 0.00003 2.50496 52. RY*( 7) N 7 0.00002 3.44033 53. RY*( 8) N 7 0.00000 1.51109 54. RY*( 9) N 7 0.00001 2.49147 55. RY*( 10) N 7 0.00001 2.22185 56. RY*( 1) N 8 0.00156 1.47218 57. RY*( 2) N 8 0.00095 1.19037 58. RY*( 3) N 8 0.00010 2.12748 59. RY*( 4) N 8 0.00009 1.25282 60. RY*( 5) N 8 0.00004 1.98326 61. RY*( 6) N 8 0.00003 2.50496 62. RY*( 7) N 8 0.00002 3.44153 63. RY*( 8) N 8 0.00000 1.51114 64. RY*( 9) N 8 0.00001 2.48970 65. RY*( 10) N 8 0.00001 2.22236 66. RY*( 1) N 9 0.00156 1.47218 67. RY*( 2) N 9 0.00095 1.19037 68. RY*( 3) N 9 0.00010 2.12743 69. RY*( 4) N 9 0.00009 1.25283 70. RY*( 5) N 9 0.00004 1.98326 71. RY*( 6) N 9 0.00003 2.50496 72. RY*( 7) N 9 0.00002 3.43742 73. RY*( 8) N 9 0.00000 1.51113 74. RY*( 9) N 9 0.00001 2.49540 75. RY*( 10) N 9 0.00001 2.22082 76. RY*( 1) B 10 0.00332 0.91847 77. RY*( 2) B 10 0.00272 0.42622 78. RY*( 3) B 10 0.00202 1.57571 79. RY*( 4) B 10 0.00072 0.92289 80. RY*( 5) B 10 0.00042 2.00895 81. RY*( 6) B 10 0.00021 2.78020 82. RY*( 7) B 10 0.00012 0.81076 83. RY*( 8) B 10 0.00000 1.14384 84. RY*( 9) B 10 0.00000 2.16895 85. RY*( 10) B 10 0.00001 1.88898 86. RY*( 1) B 11 0.00332 0.91846 87. RY*( 2) B 11 0.00272 0.42622 88. RY*( 3) B 11 0.00202 1.57570 89. RY*( 4) B 11 0.00072 0.92294 90. RY*( 5) B 11 0.00042 2.00894 91. RY*( 6) B 11 0.00021 2.78015 92. RY*( 7) B 11 0.00012 0.81077 93. RY*( 8) B 11 0.00000 2.16666 94. RY*( 9) B 11 0.00000 1.14385 95. RY*( 10) B 11 0.00001 1.89131 96. RY*( 1) B 12 0.00332 0.91847 97. RY*( 2) B 12 0.00272 0.42622 98. RY*( 3) B 12 0.00202 1.57571 99. RY*( 4) B 12 0.00072 0.92292 100. RY*( 5) B 12 0.00042 2.00895 101. RY*( 6) B 12 0.00021 2.78017 102. RY*( 7) B 12 0.00012 0.81077 103. RY*( 8) B 12 0.00000 2.16650 104. RY*( 9) B 12 0.00000 1.14384 105. RY*( 10) B 12 0.00001 1.89143 106. BD*( 1) H 1 - N 9 0.01234 0.49137 107. BD*( 1) H 2 - B 12 0.00614 0.50974 108. BD*( 1) H 3 - N 8 0.01234 0.49137 109. BD*( 1) H 4 - B 10 0.00614 0.50974 110. BD*( 1) H 5 - N 7 0.01234 0.49137 111. BD*( 1) H 6 - B 11 0.00614 0.50974 112. BD*( 1) N 7 - B 10 0.01539 0.50521 113. BD*( 2) N 7 - B 10 0.17641 0.06321 119(v),117(v),82(g),78(g) 114. BD*( 1) N 7 - B 11 0.01539 0.50518 115. BD*( 1) N 8 - B 10 0.01539 0.50518 116. BD*( 1) N 8 - B 12 0.01539 0.50522 117. BD*( 2) N 8 - B 12 0.17641 0.06321 119(v),113(v),102(g),98(g) 118. BD*( 1) N 9 - B 11 0.01539 0.50521 119. BD*( 2) N 9 - B 11 0.17641 0.06321 117(v),113(v),92(g),88(g) 120. BD*( 1) N 9 - B 12 0.01539 0.50518 ------------------------------- Total Lewis 41.27975 ( 98.2851%) Valence non-Lewis 0.67700 ( 1.6119%) Rydberg non-Lewis 0.04325 ( 0.1030%) ------------------------------- Total unit 1 42.00000 (100.0000%) Charge unit 1 0.00000 1\1\GINC-CX1-7-36-2\SP\RB3LYP\6-31G(d,p)\B3H6N3\SCAN-USER-1\25-Jan-201 3\0\\# rb3lyp/6-31g(d,p) pop=(nbo,ful) geom=connectivity int=grid=ultr afine\\borazine optimization\\0,1\H,0,-0.11194364,2.41663801,-0.000000 7\H,0,-2.35016289,1.21553868,-0.00000665\H,0,-2.03689266,-1.30527665,0 .00001826\H,0,0.12238165,-2.64306354,0.00001477\H,0,2.14884409,-1.1113 764,-0.00001468\H,0,2.227768,1.42753195,0.00003185\N,0,1.25194315,-0.6 4752045,-0.00001233\N,0,-1.18673903,-0.76044893,0.0000096\N,0,-0.06520 324,1.40796672,-0.00000031\B,0,0.06713852,-1.44940537,-0.00000157\B,0, 1.22166035,0.78285021,0.00001201\B,0,-1.28879901,0.66656046,-0.0000147 5\\Version=EM64L-G09RevC.01\State=1-A\HF=-242.6845999\RMSD=7.208e-09\D ipole=0.000017,0.0000028,-0.0000081\Quadrupole=0.8868944,0.8868398,-1. 7737342,0.0000491,-0.0000221,-0.000009\PG=C01 [X(B3H6N3)]\\@ I DON'T EXACTLY UNDERSTAND WHAT YOU ARE SAYING, BUT YOU ARE ABSOLUTELY RIGHT. M.S.GORDON, IN A NDSU FACULTY MEETING Job cpu time: 0 days 0 hours 1 minutes 31.2 seconds. File lengths (MBytes): RWF= 13 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Jan 25 17:20:44 2013.