Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6020. 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\zx616\Desktop\2ndyearlab\borazinfreqoptproj.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # freq rb3lyp/6-31g(d,p) scrf=check guess=tcheck pop=(nbo,full) geom=c onnectivity ---------------------------------------------------------------------- 1/10=4,30=1,38=1,40=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=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=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; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 H -2.13006 -1.56959 0.00002 H 0.26901 -2.40422 0.00002 H 2.42434 -1.0599 0.0001 H 1.94761 1.4351 0.00002 H -0.29428 2.62948 -0.00005 H -2.21664 0.96913 0.00002 B -0.16136 1.44196 -0.00002 B 1.32946 -0.58125 0.00002 B -1.1681 -0.86072 0. N 1.1347 0.83612 -0.00001 N 0.15676 -1.40073 -0.00004 N -1.29146 0.56461 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 1 0 -2.130059 -1.569590 0.000021 2 1 0 0.269012 -2.404220 0.000022 3 1 0 2.424342 -1.059898 0.000102 4 1 0 1.947612 1.435097 0.000021 5 1 0 -0.294275 2.629480 -0.000047 6 1 0 -2.216638 0.969133 0.000019 7 5 0 -0.161355 1.441960 -0.000015 8 5 0 1.329460 -0.581250 0.000024 9 5 0 -1.168102 -0.860716 0.000004 10 7 0 1.134699 0.836124 -0.000012 11 7 0 0.156756 -1.400728 -0.000044 12 7 0 -1.291457 0.564609 0.000026 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.540108 0.000000 3 H 4.582833 2.540206 0.000000 4 H 5.065130 4.190233 2.540132 0.000000 5 H 4.582826 5.065119 4.582836 2.540198 0.000000 6 H 2.540199 4.190223 5.065142 4.190239 2.540124 7 B 3.597948 3.870183 3.597933 2.108978 1.194936 8 B 3.597928 2.108974 1.194935 2.108973 3.597958 9 B 1.194932 2.108957 3.597962 3.870198 3.597922 10 N 4.055380 3.353989 2.293050 1.009751 2.293053 11 N 2.293041 1.009751 2.293057 3.353963 4.055367 12 N 2.293046 3.353954 4.055390 3.354000 2.293047 6 7 8 9 10 6 H 0.000000 7 B 2.108970 0.000000 8 B 3.870207 2.513147 0.000000 9 B 2.108975 2.513137 2.513149 0.000000 10 N 3.353975 1.430662 1.430692 2.860447 0.000000 11 N 3.353989 2.860432 1.430657 1.430686 2.441286 12 N 1.009752 1.430691 2.860454 1.430653 2.441302 11 12 11 N 0.000000 12 N 2.441285 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 -2.138457 -1.558129 0.000021 2 1 0 0.256098 -2.405630 0.000022 3 1 0 2.418616 -1.072902 0.000102 4 1 0 1.955291 1.424617 0.000021 5 1 0 -0.280150 2.631022 -0.000047 6 1 0 -2.211402 0.981022 0.000019 7 5 0 -0.153609 1.442806 -0.000015 8 5 0 1.326320 -0.588381 0.000024 9 5 0 -1.172707 -0.854431 0.000004 10 7 0 1.139173 0.830018 -0.000012 11 7 0 0.149232 -1.401550 -0.000044 12 7 0 -1.288406 0.571536 0.000026 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2684376 5.2683776 2.6342038 Standard basis: 6-31G(d,p) (6D, 7F) There are 120 symmetry adapted cartesian basis functions of A symmetry. There are 120 symmetry adapted basis functions of A symmetry. 120 basis functions, 210 primitive gaussians, 120 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 197.7427484600 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= 5.85D-03 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\zx616\Desktop\2ndyearlab\borazinfreqoptproj.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.000000 0.000000 0.002685 Ang= -0.31 deg. Keep R1 ints in memory in canonical form, NReq=27364940. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -242.684588474 A.U. after 5 cycles NFock= 5 Conv=0.38D-08 -V/T= 2.0096 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 120 NBasis= 120 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 120 NOA= 21 NOB= 21 NVA= 99 NVB= 99 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 ints in memory in canonical form, NReq=27303613. There are 39 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 36 vectors produced by pass 0 Test12= 5.33D-15 2.56D-09 XBig12= 4.71D+01 2.73D+00. AX will form 36 AO Fock derivatives at one time. 36 vectors produced by pass 1 Test12= 5.33D-15 2.56D-09 XBig12= 3.05D+00 4.88D-01. 36 vectors produced by pass 2 Test12= 5.33D-15 2.56D-09 XBig12= 3.14D-02 3.07D-02. 36 vectors produced by pass 3 Test12= 5.33D-15 2.56D-09 XBig12= 8.61D-05 1.86D-03. 36 vectors produced by pass 4 Test12= 5.33D-15 2.56D-09 XBig12= 6.81D-08 4.42D-05. 27 vectors produced by pass 5 Test12= 5.33D-15 2.56D-09 XBig12= 4.28D-11 1.40D-06. 3 vectors produced by pass 6 Test12= 5.33D-15 2.56D-09 XBig12= 4.69D-14 3.91D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 210 with 39 vectors. Isotropic polarizability for W= 0.000000 50.84 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: 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 -14.31545 -6.74680 -6.74679 Alpha occ. eigenvalues -- -6.74679 -0.88851 -0.83512 -0.83512 -0.55132 Alpha occ. eigenvalues -- -0.52455 -0.52454 -0.43400 -0.43399 -0.43197 Alpha occ. eigenvalues -- -0.38649 -0.36129 -0.31995 -0.31994 -0.27591 Alpha occ. eigenvalues -- -0.27590 Alpha virt. eigenvalues -- 0.02422 0.02422 0.08952 0.11824 0.11824 Alpha virt. eigenvalues -- 0.12496 0.16903 0.19643 0.19643 0.24253 Alpha virt. eigenvalues -- 0.27182 0.27183 0.28705 0.34560 0.34564 Alpha virt. eigenvalues -- 0.42107 0.45497 0.45498 0.47911 0.47914 Alpha virt. eigenvalues -- 0.50084 0.55302 0.55304 0.63676 0.67010 Alpha virt. eigenvalues -- 0.76387 0.76396 0.79018 0.79019 0.83801 Alpha virt. eigenvalues -- 0.83802 0.87428 0.88027 0.88492 0.88911 Alpha virt. eigenvalues -- 0.88911 1.02090 1.07219 1.07220 1.09347 Alpha virt. eigenvalues -- 1.11080 1.12903 1.20957 1.20958 1.24711 Alpha virt. eigenvalues -- 1.24713 1.30855 1.30855 1.31031 1.42170 Alpha virt. eigenvalues -- 1.42172 1.49852 1.66268 1.74471 1.74472 Alpha virt. eigenvalues -- 1.80263 1.80266 1.84795 1.84795 1.91398 Alpha virt. eigenvalues -- 1.93276 1.93277 1.98900 2.14871 2.14871 Alpha virt. eigenvalues -- 2.29921 2.32516 2.33069 2.33069 2.34731 Alpha virt. eigenvalues -- 2.34732 2.35655 2.37692 2.37693 2.44112 Alpha virt. eigenvalues -- 2.47244 2.49616 2.49617 2.59834 2.59835 Alpha virt. eigenvalues -- 2.71119 2.71119 2.73524 2.90051 2.90052 Alpha virt. eigenvalues -- 2.90129 3.11325 3.14819 3.14820 3.15236 Alpha virt. eigenvalues -- 3.44216 3.44216 3.56570 3.62910 3.62912 Alpha virt. eigenvalues -- 4.02025 4.16617 4.16617 4.31297 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -14.31547 -14.31547 -14.31545 -6.74680 -6.74679 1 1 H 1S 0.00001 0.00000 0.00001 -0.00044 -0.00032 2 2S 0.00002 0.00004 0.00004 0.00394 0.00120 3 3PX -0.00002 0.00000 -0.00001 -0.00003 -0.00002 4 3PY 0.00000 0.00000 -0.00002 -0.00005 0.00009 5 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 2 H 1S 0.00021 0.00008 0.00003 -0.00021 -0.00009 7 2S -0.00040 -0.00019 -0.00010 0.00030 -0.00024 8 3PX 0.00001 0.00000 0.00000 0.00015 -0.00035 9 3PY -0.00010 -0.00002 0.00001 0.00027 -0.00013 10 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 3 H 1S 0.00001 0.00001 0.00000 -0.00077 0.00035 12 2S 0.00002 0.00004 0.00003 0.00374 0.00160 13 3PX 0.00001 0.00002 0.00000 -0.00004 0.00015 14 3PY 0.00000 -0.00001 0.00000 0.00002 -0.00004 15 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 4 H 1S -0.00006 0.00021 0.00003 -0.00021 -0.00008 17 2S 0.00008 -0.00043 -0.00010 0.00034 -0.00002 18 3PX -0.00004 0.00007 -0.00001 -0.00014 -0.00032 19 3PY -0.00002 0.00005 -0.00001 -0.00028 0.00040 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 5 H 1S 0.00000 0.00001 0.00001 -0.00050 -0.00060 22 2S 0.00002 0.00004 0.00004 0.00390 0.00103 23 3PX 0.00000 -0.00001 0.00000 0.00003 -0.00005 24 3PY -0.00001 0.00001 0.00002 0.00004 -0.00012 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 6 H 1S 0.00000 -0.00001 0.00022 -0.00022 -0.00005 27 2S -0.00002 -0.00003 -0.00045 0.00009 0.00050 28 3PX 0.00002 0.00003 -0.00009 0.00015 0.00033 29 3PY 0.00000 -0.00002 0.00004 -0.00003 0.00002 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 7 B 1S 0.00000 0.00001 0.00001 0.44019 0.73782 32 2S -0.00004 0.00015 0.00019 0.02518 0.04205 33 2PX -0.00010 0.00038 -0.00028 0.00011 0.00022 34 2PY 0.00005 -0.00017 -0.00029 -0.00134 -0.00142 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S 0.00025 -0.00040 -0.00054 -0.00314 -0.00816 37 3PX 0.00008 -0.00028 0.00022 0.00030 0.00058 38 3PY -0.00011 0.00004 0.00014 -0.00568 0.00034 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 4XX -0.00008 0.00021 0.00021 -0.00372 -0.00637 41 4YY -0.00001 0.00002 0.00009 -0.00327 -0.00670 42 4ZZ 0.00002 -0.00004 -0.00006 -0.00451 -0.00761 43 4XY 0.00004 -0.00015 0.00017 -0.00020 0.00033 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 B 1S 0.00000 0.00001 0.00000 0.81226 -0.55982 47 2S 0.00011 0.00021 0.00005 0.04637 -0.03183 48 2PX -0.00031 -0.00018 -0.00006 -0.00180 0.00067 49 2PY -0.00034 0.00032 0.00003 0.00079 -0.00033 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 3S -0.00032 -0.00064 0.00000 -0.00761 0.00745 52 3PX 0.00020 0.00007 -0.00006 -0.00397 -0.00417 53 3PY 0.00027 -0.00021 0.00002 0.00171 0.00157 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 4XX 0.00018 0.00004 0.00001 -0.00685 0.00547 56 4YY -0.00001 0.00031 0.00003 -0.00690 0.00502 57 4ZZ -0.00003 -0.00007 0.00000 -0.00835 0.00580 58 4XY 0.00018 0.00002 0.00001 -0.00007 -0.00046 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 B 1S 0.00000 0.00001 0.00001 0.36372 0.35749 62 2S 0.00015 0.00006 0.00019 0.02083 0.02039 63 2PX 0.00037 0.00015 0.00002 0.00096 0.00071 64 2PY -0.00015 -0.00007 0.00041 0.00074 0.00039 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 3S -0.00048 -0.00003 -0.00053 -0.00222 -0.00358 67 3PX -0.00025 -0.00002 0.00005 0.00467 0.00141 68 3PY 0.00013 0.00012 -0.00026 0.00371 -0.00005 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 4XX 0.00023 0.00008 0.00000 -0.00262 -0.00342 71 4YY 0.00001 -0.00002 0.00030 -0.00299 -0.00274 72 4ZZ -0.00005 -0.00001 -0.00006 -0.00371 -0.00368 73 4XY -0.00013 -0.00004 -0.00005 0.00029 0.00010 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 N 1S -0.31474 0.93757 0.08447 -0.00013 0.00004 77 2S -0.01100 0.03292 0.00302 0.00088 0.00034 78 2PX -0.00012 0.00034 0.00002 -0.00027 -0.00022 79 2PY -0.00009 0.00025 0.00001 -0.00028 0.00015 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 3S -0.00148 0.00416 0.00029 -0.00779 -0.00293 82 3PX 0.00007 -0.00001 0.00010 0.00338 0.00283 83 3PY 0.00008 0.00000 0.00005 0.00350 -0.00157 84 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 85 4XX 0.00267 -0.00801 -0.00078 0.00001 0.00041 86 4YY 0.00267 -0.00810 -0.00074 0.00028 -0.00010 87 4ZZ 0.00270 -0.00798 -0.00069 0.00063 0.00020 88 4XY -0.00007 0.00013 0.00000 -0.00018 -0.00013 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 N 1S 0.94047 0.30929 0.07137 -0.00010 0.00017 92 2S 0.03299 0.01090 0.00256 0.00090 0.00041 93 2PX 0.00005 0.00001 0.00000 0.00005 -0.00018 94 2PY -0.00043 -0.00013 -0.00002 0.00038 0.00001 95 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 3S 0.00422 0.00131 0.00023 -0.00791 -0.00348 97 3PX 0.00000 -0.00001 0.00003 -0.00051 0.00217 98 3PY 0.00007 -0.00008 -0.00011 -0.00480 -0.00077 99 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 100 4XX -0.00819 -0.00271 -0.00064 0.00034 0.00033 101 4YY -0.00793 -0.00267 -0.00066 0.00002 0.00030 102 4ZZ -0.00802 -0.00262 -0.00058 0.00063 0.00017 103 4XY -0.00003 -0.00003 0.00002 0.00015 -0.00023 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 N 1S -0.04109 -0.10265 0.98641 0.00003 -0.00028 107 2S -0.00141 -0.00354 0.03463 0.00097 0.00017 108 2PX 0.00002 0.00006 -0.00041 0.00029 0.00024 109 2PY -0.00001 -0.00003 0.00018 -0.00011 -0.00003 110 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 3S -0.00023 -0.00056 0.00438 -0.00845 -0.00159 112 3PX -0.00005 -0.00013 0.00001 -0.00406 -0.00240 113 3PY 0.00005 0.00004 -0.00001 0.00161 0.00013 114 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 115 4XX 0.00034 0.00080 -0.00839 0.00027 -0.00030 116 4YY 0.00032 0.00087 -0.00856 0.00042 -0.00020 117 4ZZ 0.00037 0.00091 -0.00840 0.00061 0.00025 118 4XY 0.00003 0.00002 -0.00011 0.00012 0.00020 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 -0.00065 0.01313 0.00947 0.00986 -0.01442 2 2S 0.00024 -0.00101 -0.00139 -0.00147 -0.00449 3 3PX 0.00014 0.00146 0.00191 0.00054 -0.00177 4 3PY 0.00007 0.00106 -0.00012 0.00185 -0.00129 5 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 2 H 1S -0.00001 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0.05244 54 3PZ 0.16728 55 4XX 0.02496 56 4YY 0.02939 57 4ZZ -0.02133 58 4XY 0.03066 59 4XZ 0.00727 60 4YZ 0.01453 61 9 B 1S 1.99177 62 2S 0.54678 63 2PX 0.62997 64 2PY 0.61580 65 2PZ 0.25164 66 3S 0.24543 67 3PX 0.09135 68 3PY 0.06691 69 3PZ 0.16725 70 4XX 0.02695 71 4YY 0.02897 72 4ZZ -0.02133 73 4XY 0.02909 74 4XZ 0.00925 75 4YZ 0.01256 76 10 N 1S 1.99164 77 2S 0.77181 78 2PX 0.83473 79 2PY 0.85945 80 2PZ 0.86380 81 3S 0.79866 82 3PX 0.34497 83 3PY 0.34044 84 3PZ 0.68628 85 4XX -0.00575 86 4YY -0.00552 87 4ZZ -0.01870 88 4XY 0.00763 89 4XZ 0.00076 90 4YZ 0.00093 91 11 N 1S 1.99164 92 2S 0.77181 93 2PX 0.88653 94 2PY 0.80765 95 2PZ 0.86380 96 3S 0.79867 97 3PX 0.33548 98 3PY 0.34995 99 3PZ 0.68628 100 4XX -0.00307 101 4YY -0.00383 102 4ZZ -0.01870 103 4XY 0.00325 104 4XZ 0.00113 105 4YZ 0.00056 106 12 N 1S 1.99164 107 2S 0.77181 108 2PX 0.82001 109 2PY 0.87417 110 2PZ 0.86381 111 3S 0.79872 112 3PX 0.34767 113 3PY 0.33775 114 3PZ 0.68627 115 4XX -0.00499 116 4YY -0.00447 117 4ZZ -0.01870 118 4XY 0.00582 119 4XZ 0.00065 120 4YZ 0.00104 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.779594 -0.003444 -0.000098 0.000008 -0.000098 -0.003443 2 H -0.003444 0.455283 -0.003445 -0.000108 0.000008 -0.000108 3 H -0.000098 -0.003445 0.779563 -0.003445 -0.000098 0.000008 4 H 0.000008 -0.000108 -0.003445 0.455286 -0.003445 -0.000108 5 H -0.000098 0.000008 -0.000098 -0.003445 0.779572 -0.003444 6 H -0.003443 -0.000108 0.000008 -0.000108 -0.003444 0.455300 7 B 0.002907 0.000834 0.002906 -0.030039 0.383126 -0.030044 8 B 0.002909 -0.030042 0.383126 -0.030040 0.002907 0.000833 9 B 0.383114 -0.030034 0.002907 0.000833 0.002907 -0.030032 10 N -0.000062 0.002242 -0.037320 0.356184 -0.037322 0.002241 11 N -0.037332 0.356180 -0.037318 0.002242 -0.000062 0.002241 12 N -0.037336 0.002242 -0.000062 0.002242 -0.037328 0.356176 7 8 9 10 11 12 1 H 0.002907 0.002909 0.383114 -0.000062 -0.037332 -0.037336 2 H 0.000834 -0.030042 -0.030034 0.002242 0.356180 0.002242 3 H 0.002906 0.383126 0.002907 -0.037320 -0.037318 -0.000062 4 H -0.030039 -0.030040 0.000833 0.356184 0.002242 0.002242 5 H 0.383126 0.002907 0.002907 -0.037322 -0.000062 -0.037328 6 H -0.030044 0.000833 -0.030032 0.002241 0.002241 0.356176 7 B 3.477646 -0.009051 -0.009069 0.460203 -0.017050 0.460170 8 B -0.009051 3.477673 -0.009054 0.460169 0.460206 -0.017057 9 B -0.009069 -0.009054 3.477535 -0.017041 0.460183 0.460141 10 N 0.460203 0.460169 -0.017041 6.335081 -0.026628 -0.026616 11 N -0.017050 0.460206 0.460183 -0.026628 6.335091 -0.026595 12 N 0.460170 -0.017057 0.460141 -0.026616 -0.026595 6.335223 Mulliken charges: 1 1 H -0.086718 2 H 0.250393 3 H -0.086724 4 H 0.250389 5 H -0.086723 6 H 0.250379 7 B 0.307462 8 B 0.307420 9 B 0.307610 10 N -0.471131 11 N -0.471158 12 N -0.471199 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 7 B 0.220739 8 B 0.220696 9 B 0.220892 10 N -0.220741 11 N -0.220765 12 N -0.220821 APT charges: 1 1 H -0.206422 2 H 0.188912 3 H -0.206373 4 H 0.188872 5 H -0.206379 6 H 0.188837 7 B 0.837976 8 B 0.838080 9 B 0.837888 10 N -0.820434 11 N -0.820528 12 N -0.820430 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 7 B 0.631597 8 B 0.631707 9 B 0.631467 10 N -0.631562 11 N -0.631616 12 N -0.631593 Electronic spatial extent (au): = 476.2634 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0002 Z= 0.0001 Tot= 0.0002 Quadrupole moment (field-independent basis, Debye-Ang): XX= -33.2432 YY= -33.2434 ZZ= -36.8215 XY= 0.0003 XZ= 0.0001 YZ= -0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.1928 YY= 1.1926 ZZ= -2.3854 XY= 0.0003 XZ= 0.0001 YZ= -0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -4.5021 YYY= -13.6698 ZZZ= 0.0000 XYY= 4.5022 XXY= 13.6690 XXZ= -0.0002 XZZ= -0.0003 YZZ= -0.0002 YYZ= 0.0006 XYZ= 0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -303.8724 YYYY= -303.8709 ZZZZ= -36.6050 XXXY= 0.0010 XXXZ= -0.0006 YYYX= 0.0014 YYYZ= -0.0002 ZZZX= -0.0001 ZZZY= 0.0001 XXYY= -101.2908 XXZZ= -61.7556 YYZZ= -61.7557 XXYZ= 0.0008 YYXZ= 0.0001 ZZXY= 0.0003 N-N= 1.977427484600D+02 E-N=-9.594878273490D+02 KE= 2.403795719789D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -14.315470 21.954824 2 O -14.315467 21.954802 3 O -14.315455 21.954802 4 O -6.746800 10.796449 5 O -6.746792 10.795093 6 O -6.746789 10.794960 7 O -0.888513 1.824994 8 O -0.835119 1.979204 9 O -0.835115 1.979202 10 O -0.551316 1.276448 11 O -0.524546 1.473061 12 O -0.524542 1.473056 13 O -0.433995 1.481275 14 O -0.433994 1.481266 15 O -0.431973 1.596568 16 O -0.386488 0.902873 17 O -0.361289 1.143153 18 O -0.319949 1.188442 19 O -0.319944 1.188447 20 O -0.275907 1.475420 21 O -0.275902 1.475447 22 V 0.024218 1.052947 23 V 0.024221 1.052965 24 V 0.089520 1.039863 25 V 0.118238 1.085623 26 V 0.118244 1.085619 27 V 0.124959 1.392417 28 V 0.169028 1.092015 29 V 0.196426 1.111780 30 V 0.196434 1.111788 31 V 0.242525 0.752742 32 V 0.271822 1.069780 33 V 0.271826 1.069789 34 V 0.287052 1.027209 35 V 0.345598 1.607700 36 V 0.345640 1.608002 37 V 0.421066 1.588717 38 V 0.454975 1.253643 39 V 0.454977 1.253644 40 V 0.479107 1.517040 41 V 0.479135 1.517000 42 V 0.500843 1.391421 43 V 0.553022 2.133050 44 V 0.553038 2.133009 45 V 0.636759 3.007622 46 V 0.670100 2.913793 47 V 0.763869 2.073325 48 V 0.763964 2.073193 49 V 0.790178 2.857777 50 V 0.790185 2.857755 51 V 0.838014 2.552460 52 V 0.838017 2.552470 53 V 0.874280 1.927856 54 V 0.880273 2.876445 55 V 0.884923 2.845575 56 V 0.889107 2.602023 57 V 0.889110 2.602063 58 V 1.020899 2.261559 59 V 1.072192 2.407062 60 V 1.072200 2.407026 61 V 1.093473 2.039153 62 V 1.110802 2.632565 63 V 1.129033 2.032558 64 V 1.209575 2.101113 65 V 1.209579 2.101115 66 V 1.247112 2.313087 67 V 1.247130 2.313126 68 V 1.308548 2.291376 69 V 1.308551 2.291378 70 V 1.310309 2.176784 71 V 1.421698 2.745389 72 V 1.421721 2.745346 73 V 1.498520 2.514549 74 V 1.662684 3.325411 75 V 1.744711 3.159472 76 V 1.744719 3.159574 77 V 1.802626 3.023677 78 V 1.802664 3.023543 79 V 1.847949 2.817955 80 V 1.847951 2.817962 81 V 1.913975 2.886400 82 V 1.932762 3.310360 83 V 1.932774 3.310368 84 V 1.989003 3.270317 85 V 2.148711 3.311191 86 V 2.148714 3.311195 87 V 2.299214 3.603816 88 V 2.325158 3.124083 89 V 2.330688 3.547962 90 V 2.330692 3.547959 91 V 2.347314 3.141236 92 V 2.347316 3.141238 93 V 2.356553 3.796372 94 V 2.376922 3.711596 95 V 2.376928 3.711594 96 V 2.441120 3.419805 97 V 2.472438 3.627343 98 V 2.496155 3.784022 99 V 2.496168 3.783987 100 V 2.598344 3.553880 101 V 2.598347 3.553883 102 V 2.711186 4.140347 103 V 2.711190 4.140366 104 V 2.735244 3.729287 105 V 2.900515 4.501319 106 V 2.900519 4.501328 107 V 2.901285 4.661245 108 V 3.113254 4.563980 109 V 3.148194 4.609138 110 V 3.148200 4.609154 111 V 3.152357 5.005681 112 V 3.442159 5.692306 113 V 3.442164 5.692267 114 V 3.565703 6.697042 115 V 3.629105 7.638174 116 V 3.629118 7.638139 117 V 4.020254 7.867549 118 V 4.166166 9.795210 119 V 4.166174 9.795205 120 V 4.312971 8.870522 Total kinetic energy from orbitals= 2.403795719789D+02 Exact polarizability: 62.448 0.001 62.446 0.000 0.000 27.641 Approx polarizability: 84.828 0.001 84.827 0.000 0.000 40.289 ******************************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: Title Card Required Storage needed: 43764 in NPA, 58119 in NBO ( 805305552 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 H 1 S Val( 1S) 1.07585 0.01000 2 H 1 S Ryd( 2S) 0.00025 0.73749 3 H 1 px Ryd( 2p) 0.00028 2.76774 4 H 1 py Ryd( 2p) 0.00015 2.59500 5 H 1 pz Ryd( 2p) 0.00001 2.22599 6 H 2 S Val( 1S) 0.56573 0.16527 7 H 2 S Ryd( 2S) 0.00101 0.62900 8 H 2 px Ryd( 2p) 0.00035 2.51715 9 H 2 py Ryd( 2p) 0.00053 3.08623 10 H 2 pz Ryd( 2p) 0.00039 2.26809 11 H 3 S Val( 1S) 1.07585 0.01000 12 H 3 S Ryd( 2S) 0.00025 0.73747 13 H 3 px Ryd( 2p) 0.00035 2.87055 14 H 3 py Ryd( 2p) 0.00008 2.49218 15 H 3 pz Ryd( 2p) 0.00001 2.22599 16 H 4 S Val( 1S) 0.56573 0.16527 17 H 4 S Ryd( 2S) 0.00101 0.62900 18 H 4 px Ryd( 2p) 0.00047 2.89089 19 H 4 py Ryd( 2p) 0.00041 2.71248 20 H 4 pz Ryd( 2p) 0.00039 2.26809 21 H 5 S Val( 1S) 1.07585 0.01000 22 H 5 S Ryd( 2S) 0.00025 0.73747 23 H 5 px Ryd( 2p) 0.00001 2.40581 24 H 5 py Ryd( 2p) 0.00041 2.95692 25 H 5 pz Ryd( 2p) 0.00001 2.22599 26 H 6 S Val( 1S) 0.56574 0.16527 27 H 6 S Ryd( 2S) 0.00101 0.62901 28 H 6 px Ryd( 2p) 0.00050 2.99702 29 H 6 py Ryd( 2p) 0.00038 2.60636 30 H 6 pz Ryd( 2p) 0.00039 2.26810 31 B 7 S Cor( 1S) 1.99917 -6.65184 32 B 7 S Val( 2S) 0.62940 0.07001 33 B 7 S Ryd( 3S) 0.00092 0.77017 34 B 7 S Ryd( 4S) 0.00018 3.14034 35 B 7 px Val( 2p) 0.48214 0.19168 36 B 7 px Ryd( 3p) 0.00484 0.45116 37 B 7 py Val( 2p) 0.75695 0.19953 38 B 7 py Ryd( 3p) 0.00327 0.61988 39 B 7 pz Val( 2p) 0.37017 0.01427 40 B 7 pz Ryd( 3p) 0.00048 0.44321 41 B 7 dxy Ryd( 3d) 0.00188 2.03973 42 B 7 dxz Ryd( 3d) 0.00117 1.57891 43 B 7 dyz Ryd( 3d) 0.00057 1.50877 44 B 7 dx2y2 Ryd( 3d) 0.00139 2.24705 45 B 7 dz2 Ryd( 3d) 0.00050 1.90432 46 B 8 S Cor( 1S) 1.99917 -6.65184 47 B 8 S Val( 2S) 0.62940 0.07001 48 B 8 S Ryd( 3S) 0.00092 0.77015 49 B 8 S Ryd( 4S) 0.00018 3.14034 50 B 8 px Val( 2p) 0.71389 0.19830 51 B 8 px Ryd( 3p) 0.00352 0.59343 52 B 8 py Val( 2p) 0.52520 0.19290 53 B 8 py Ryd( 3p) 0.00459 0.47760 54 B 8 pz Val( 2p) 0.37016 0.01426 55 B 8 pz Ryd( 3p) 0.00048 0.44325 56 B 8 dxy Ryd( 3d) 0.00161 2.15464 57 B 8 dxz Ryd( 3d) 0.00067 1.51977 58 B 8 dyz Ryd( 3d) 0.00107 1.56791 59 B 8 dx2y2 Ryd( 3d) 0.00166 2.13211 60 B 8 dz2 Ryd( 3d) 0.00050 1.90433 61 B 9 S Cor( 1S) 1.99917 -6.65183 62 B 9 S Val( 2S) 0.62939 0.07002 63 B 9 S Ryd( 3S) 0.00092 0.77019 64 B 9 S Ryd( 4S) 0.00018 3.14034 65 B 9 px Val( 2p) 0.66261 0.19684 66 B 9 px Ryd( 3p) 0.00381 0.56199 67 B 9 py Val( 2p) 0.57648 0.19439 68 B 9 py Ryd( 3p) 0.00430 0.50913 69 B 9 pz Val( 2p) 0.37015 0.01428 70 B 9 pz Ryd( 3p) 0.00048 0.44324 71 B 9 dxy Ryd( 3d) 0.00142 2.23580 72 B 9 dxz Ryd( 3d) 0.00078 1.53284 73 B 9 dyz Ryd( 3d) 0.00096 1.55484 74 B 9 dx2y2 Ryd( 3d) 0.00185 2.05100 75 B 9 dz2 Ryd( 3d) 0.00050 1.90434 76 N 10 S Cor( 1S) 1.99943 -14.13064 77 N 10 S Val( 2S) 1.38325 -0.58958 78 N 10 S Ryd( 3S) 0.00034 1.59080 79 N 10 S Ryd( 4S) 0.00002 3.78940 80 N 10 px Val( 2p) 1.52625 -0.24356 81 N 10 px Ryd( 3p) 0.00188 1.23714 82 N 10 py Val( 2p) 1.56165 -0.26143 83 N 10 py Ryd( 3p) 0.00144 1.19836 84 N 10 pz Val( 2p) 1.62705 -0.22312 85 N 10 pz Ryd( 3p) 0.00005 0.82005 86 N 10 dxy Ryd( 3d) 0.00037 2.71363 87 N 10 dxz Ryd( 3d) 0.00006 1.95762 88 N 10 dyz Ryd( 3d) 0.00005 1.96965 89 N 10 dx2y2 Ryd( 3d) 0.00017 2.55943 90 N 10 dz2 Ryd( 3d) 0.00040 2.36135 91 N 11 S Cor( 1S) 1.99943 -14.13064 92 N 11 S Val( 2S) 1.38326 -0.58958 93 N 11 S Ryd( 3S) 0.00034 1.59068 94 N 11 S Ryd( 4S) 0.00002 3.78952 95 N 11 px Val( 2p) 1.60043 -0.28100 96 N 11 px Ryd( 3p) 0.00096 1.15593 97 N 11 py Val( 2p) 1.48748 -0.22399 98 N 11 py Ryd( 3p) 0.00236 1.27958 99 N 11 pz Val( 2p) 1.62704 -0.22313 100 N 11 pz Ryd( 3p) 0.00005 0.82007 101 N 11 dxy Ryd( 3d) 0.00015 2.55001 102 N 11 dxz Ryd( 3d) 0.00004 1.98286 103 N 11 dyz Ryd( 3d) 0.00007 1.94441 104 N 11 dx2y2 Ryd( 3d) 0.00038 2.72307 105 N 11 dz2 Ryd( 3d) 0.00040 2.36136 106 N 12 S Cor( 1S) 1.99943 -14.13063 107 N 12 S Val( 2S) 1.38326 -0.58957 108 N 12 S Ryd( 3S) 0.00034 1.59039 109 N 12 S Ryd( 4S) 0.00002 3.78979 110 N 12 px Val( 2p) 1.50518 -0.23291 111 N 12 px Ryd( 3p) 0.00214 1.26017 112 N 12 py Val( 2p) 1.58272 -0.27206 113 N 12 py Ryd( 3p) 0.00118 1.17532 114 N 12 pz Val( 2p) 1.62705 -0.22312 115 N 12 pz Ryd( 3p) 0.00006 0.82006 116 N 12 dxy Ryd( 3d) 0.00028 2.64597 117 N 12 dxz Ryd( 3d) 0.00007 1.95043 118 N 12 dyz Ryd( 3d) 0.00005 1.97685 119 N 12 dx2y2 Ryd( 3d) 0.00026 2.62711 120 N 12 dz2 Ryd( 3d) 0.00040 2.36136 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- H 1 -0.07654 0.00000 1.07585 0.00069 1.07654 H 2 0.43199 0.00000 0.56573 0.00228 0.56801 H 3 -0.07654 0.00000 1.07585 0.00069 1.07654 H 4 0.43198 0.00000 0.56573 0.00228 0.56802 H 5 -0.07654 0.00000 1.07585 0.00069 1.07654 H 6 0.43198 0.00000 0.56574 0.00228 0.56802 B 7 0.74696 1.99917 2.23866 0.01521 4.25304 B 8 0.74697 1.99917 2.23866 0.01521 4.25303 B 9 0.74699 1.99917 2.23863 0.01520 4.25301 N 10 -1.10241 1.99943 6.09821 0.00478 8.10241 N 11 -1.10242 1.99943 6.09821 0.00478 8.10242 N 12 -1.10241 1.99943 6.09820 0.00478 8.10241 ======================================================================= * 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( 1.08) H 2 1S( 0.57) H 3 1S( 1.08) H 4 1S( 0.57) H 5 1S( 1.08) H 6 1S( 0.57) B 7 [core]2S( 0.63)2p( 1.61)3p( 0.01)3d( 0.01) B 8 [core]2S( 0.63)2p( 1.61)3p( 0.01)3d( 0.01) B 9 [core]2S( 0.63)2p( 1.61)3p( 0.01)3d( 0.01) N 10 [core]2S( 1.38)2p( 4.71) N 11 [core]2S( 1.38)2p( 4.71) N 12 [core]2S( 1.38)2p( 4.71) 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 40.69826 1.30174 6 12 0 3 3 3 0.03 2(2) 1.90 40.69826 1.30174 6 12 0 3 3 3 0.03 3(1) 1.80 41.27976 0.72024 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 41.27976 ( 98.285% of 42) ----------------------------------------------------- Valence non-Lewis 0.67699 ( 1.612% of 42) Rydberg non-Lewis 0.04325 ( 0.103% of 42) ================== ============================ Total non-Lewis 0.72024 ( 1.715% of 42) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.98670) BD ( 1) H 1 - B 9 ( 54.03%) 0.7351* H 1 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0002 0.0155 0.0113 0.0000 ( 45.97%) 0.6780* B 9 s( 37.47%)p 1.67( 62.46%)d 0.00( 0.07%) -0.0006 0.6120 0.0129 -0.0016 -0.6384 0.0217 -0.4651 0.0158 0.0000 0.0000 0.0225 0.0000 0.0000 0.0072 -0.0098 2. (1.98495) BD ( 1) H 2 - N 11 ( 28.08%) 0.5299* H 2 s( 99.91%)p 0.00( 0.09%) -0.9996 0.0010 0.0031 -0.0294 0.0000 ( 71.92%) 0.8481* N 11 s( 22.82%)p 3.38( 77.15%)d 0.00( 0.03%) 0.0002 -0.4776 0.0114 -0.0006 -0.0930 -0.0014 0.8733 0.0130 0.0000 0.0000 0.0026 0.0000 0.0000 0.0119 0.0119 3. (1.98670) BD ( 1) H 3 - B 8 ( 54.03%) 0.7351* H 3 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0002 -0.0175 0.0078 0.0000 ( 45.97%) 0.6780* B 8 s( 37.48%)p 1.67( 62.46%)d 0.00( 0.07%) -0.0006 0.6120 0.0129 -0.0016 0.7220 -0.0246 -0.3203 0.0109 0.0000 0.0000 -0.0175 0.0000 0.0000 0.0158 -0.0098 4. (1.98495) BD ( 1) H 4 - N 10 ( 28.08%) 0.5299* H 4 s( 99.91%)p 0.00( 0.09%) 0.9996 -0.0010 -0.0239 -0.0174 0.0000 ( 71.92%) 0.8481* N 10 s( 22.82%)p 3.38( 77.15%)d 0.00( 0.03%) -0.0002 0.4776 -0.0114 0.0006 0.7098 0.0105 0.5172 0.0077 0.0000 0.0000 0.0116 0.0000 0.0000 0.0037 -0.0119 5. (1.98670) BD ( 1) H 5 - B 7 ( 54.03%) 0.7351* H 5 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0002 0.0020 -0.0191 0.0000 ( 45.97%) 0.6780* B 7 s( 37.47%)p 1.67( 62.46%)d 0.00( 0.07%) -0.0006 0.6120 0.0129 -0.0016 -0.0836 0.0029 0.7854 -0.0267 0.0000 0.0000 -0.0050 0.0000 0.0000 -0.0231 -0.0098 6. (1.98495) BD ( 1) H 6 - N 12 ( 28.08%) 0.5299* H 6 s( 99.91%)p 0.00( 0.09%) -0.9996 0.0010 -0.0270 0.0120 0.0000 ( 71.92%) 0.8481* N 12 s( 22.82%)p 3.38( 77.15%)d 0.00( 0.03%) 0.0002 -0.4776 0.0114 -0.0006 0.8028 0.0119 -0.3562 -0.0053 0.0000 0.0000 0.0090 0.0000 0.0000 -0.0082 0.0119 7. (1.98438) BD ( 1) B 7 - N 10 ( 23.53%) 0.4851* B 7 s( 31.25%)p 2.19( 68.50%)d 0.01( 0.25%) 0.0003 -0.5587 0.0174 -0.0032 -0.7453 -0.0560 0.3552 -0.0145 0.0000 0.0000 0.0371 0.0000 0.0000 -0.0259 0.0206 ( 76.47%) 0.8745* N 10 s( 38.55%)p 1.59( 61.44%)d 0.00( 0.01%) 0.0000 -0.6209 -0.0043 0.0001 0.6894 -0.0129 -0.3725 -0.0093 0.0000 0.0000 0.0059 0.0000 0.0000 -0.0041 0.0085 8. (1.82091) BD ( 2) B 7 - N 10 ( 11.79%) 0.3433* B 7 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 0.0515 -0.0334 0.0000 0.0000 ( 88.21%) 0.9392* N 10 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 -0.0040 -0.0023 0.0000 0.0000 9. (1.98438) BD ( 1) B 7 - N 12 ( 23.53%) 0.4851* B 7 s( 31.25%)p 2.19( 68.50%)d 0.01( 0.25%) -0.0003 0.5587 -0.0174 0.0032 -0.6539 -0.0578 -0.5042 0.0024 0.0000 0.0000 0.0444 0.0000 0.0000 0.0083 -0.0206 ( 76.47%) 0.8745* N 12 s( 38.55%)p 1.59( 61.44%)d 0.00( 0.01%) 0.0000 0.6209 0.0043 -0.0001 0.5956 -0.0146 0.5093 0.0064 0.0000 0.0000 0.0071 0.0000 0.0000 0.0013 -0.0085 10. (1.98438) BD ( 1) B 8 - N 10 ( 23.53%) 0.4851* B 8 s( 31.25%)p 2.19( 68.50%)d 0.01( 0.25%) 0.0003 -0.5587 0.0174 -0.0032 0.1097 -0.0309 -0.8183 -0.0489 0.0000 0.0000 0.0150 0.0000 0.0000 0.0427 0.0206 ( 76.47%) 0.8745* N 10 s( 38.55%)p 1.59( 61.44%)d 0.00( 0.01%) 0.0000 -0.6209 -0.0043 0.0001 -0.1433 -0.0128 0.7705 -0.0095 0.0000 0.0000 0.0024 0.0000 0.0000 0.0068 0.0085 11. (1.98438) BD ( 1) B 8 - N 11 ( 23.53%) 0.4851* B 8 s( 31.25%)p 2.19( 68.50%)d 0.01( 0.25%) -0.0003 0.5587 -0.0174 0.0032 -0.6803 -0.0155 -0.4679 -0.0557 -0.0001 0.0000 0.0410 0.0000 0.0000 0.0191 -0.0206 ( 76.47%) 0.8745* N 11 s( 38.55%)p 1.59( 61.44%)d 0.00( 0.01%) 0.0000 0.6209 0.0043 -0.0001 0.6673 0.0016 0.4108 -0.0158 0.0000 0.0000 0.0065 0.0000 0.0000 0.0031 -0.0085 12. (1.82091) BD ( 2) B 8 - N 11 ( 11.79%) 0.3433* B 8 s( 0.00%)p 1.00( 99.62%)d 0.00( 0.38%) 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.9976 -0.0315 0.0000 -0.0547 -0.0280 0.0000 0.0000 ( 88.21%) 0.9392* N 11 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 0.0000 0.0046 0.0000 0.0000 13. (1.98438) BD ( 1) B 9 - N 11 ( 23.53%) 0.4851* B 9 s( 31.25%)p 2.19( 68.50%)d 0.01( 0.25%) 0.0003 -0.5587 0.0174 -0.0032 -0.7635 -0.0268 0.3142 0.0512 0.0000 0.0000 0.0294 0.0000 0.0000 -0.0343 0.0206 ( 76.47%) 0.8745* N 11 s( 38.55%)p 1.59( 61.44%)d 0.00( 0.01%) 0.0000 -0.6209 -0.0043 0.0001 0.7389 -0.0018 -0.2611 0.0158 0.0000 0.0000 0.0047 0.0000 0.0000 -0.0055 0.0085 14. (1.98438) BD ( 1) B 9 - N 12 ( 23.53%) 0.4851* B 9 s( 31.25%)p 2.19( 68.50%)d 0.01( 0.25%) 0.0003 -0.5587 0.0174 -0.0032 0.0651 0.0405 -0.8231 -0.0413 0.0000 0.0000 0.0039 0.0000 0.0000 0.0450 0.0206 ( 76.47%) 0.8745* N 12 s( 38.55%)p 1.59( 61.44%)d 0.00( 0.01%) 0.0000 -0.6209 -0.0043 0.0001 -0.0221 0.0145 0.7833 -0.0066 0.0000 0.0000 0.0006 0.0000 0.0000 0.0072 0.0085 15. (1.82090) BD ( 2) B 9 - N 12 ( 11.79%) 0.3433* B 9 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 0.0031 0.0613 0.0000 0.0000 ( 88.21%) 0.9392* N 12 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 0.0040 -0.0023 0.0000 0.0000 16. (1.99917) CR ( 1) B 7 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 17. (1.99917) CR ( 1) B 8 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 18. (1.99917) CR ( 1) B 9 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 19. (1.99943) CR ( 1) N 10 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 20. (1.99943) CR ( 1) N 11 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 21. (1.99943) CR ( 1) N 12 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 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. (0.00025) RY*( 1) H 1 s( 99.88%)p 0.00( 0.12%) 0.0005 0.9994 -0.0280 -0.0204 0.0000 23. (0.00001) RY*( 2) H 1 s( 0.10%)p99.99( 99.90%) 24. (0.00001) RY*( 3) H 1 s( 0.05%)p99.99( 99.95%) 25. (0.00001) RY*( 4) H 1 s( 0.00%)p 1.00(100.00%) 26. (0.00102) RY*( 1) H 2 s( 98.57%)p 0.01( 1.43%) 0.0046 0.9928 0.0127 -0.1189 0.0000 27. (0.00039) RY*( 2) H 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 1.0000 28. (0.00035) RY*( 3) H 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.9944 0.1058 0.0000 29. (0.00001) RY*( 4) H 2 s( 1.52%)p64.94( 98.48%) 30. (0.00026) RY*( 1) H 3 s( 99.88%)p 0.00( 0.12%) 0.0005 0.9994 0.0318 -0.0141 0.0000 31. (0.00001) RY*( 2) H 3 s( 0.13%)p99.99( 99.87%) 32. (0.00001) RY*( 3) H 3 s( 0.03%)p99.99( 99.97%) 33. (0.00001) RY*( 4) H 3 s( 0.00%)p 1.00(100.00%) 34. (0.00102) RY*( 1) H 4 s( 98.57%)p 0.01( 1.43%) 0.0046 0.9928 0.0966 0.0704 0.0000 35. (0.00039) RY*( 2) H 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 1.0000 36. (0.00035) RY*( 3) H 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 -0.5889 0.8082 0.0000 37. (0.00001) RY*( 4) H 4 s( 1.52%)p64.94( 98.48%) 38. (0.00025) RY*( 1) H 5 s( 99.88%)p 0.00( 0.12%) 0.0005 0.9994 -0.0036 0.0346 0.0000 39. (0.00001) RY*( 2) H 5 s( 0.00%)p 1.00(100.00%) 40. (0.00001) RY*( 3) H 5 s( 0.16%)p99.99( 99.84%) 41. (0.00001) RY*( 4) H 5 s( 0.00%)p 1.00(100.00%) 42. (0.00102) RY*( 1) H 6 s( 98.57%)p 0.01( 1.43%) 0.0046 0.9928 -0.1093 0.0484 0.0000 43. (0.00039) RY*( 2) H 6 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 1.0000 44. (0.00035) RY*( 3) H 6 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.4055 0.9141 0.0000 45. (0.00001) RY*( 4) H 6 s( 1.52%)p64.92( 98.48%) 46. (0.00332) RY*( 1) B 7 s( 0.11%)p99.99( 80.11%)d99.99( 19.78%) 0.0000 -0.0053 0.0132 0.0299 0.0042 0.0950 -0.0401 -0.8891 0.0000 0.0000 -0.0930 0.0000 0.0000 -0.4322 -0.0479 47. (0.00272) RY*( 2) B 7 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 0.0000 0.0000 -0.0001 0.0000 -0.0814 0.9909 -0.0087 0.1058 0.0000 0.0000 -0.0131 0.0001 0.0000 0.0030 0.0000 48. (0.00202) RY*( 3) B 7 s( 0.00%)p 1.00( 0.25%)d99.99( 99.75%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 -0.0476 0.0161 0.0000 0.9941 0.0965 0.0000 0.0000 49. (0.00072) RY*( 4) B 7 s( 86.72%)p 0.03( 3.02%)d 0.12( 10.26%) 0.0000 0.0144 0.9311 0.0054 0.0031 -0.0180 -0.0296 0.1702 0.0000 0.0000 -0.0673 0.0000 0.0000 -0.3117 0.0306 50. (0.00042) RY*( 5) B 7 s( 0.00%)p 1.00( 0.37%)d99.99( 99.63%) 0.0000 0.0000 0.0002 0.0000 0.0573 0.0181 0.0061 0.0020 0.0000 0.0000 0.9758 0.0000 0.0000 -0.2101 0.0000 51. (0.00021) RY*( 6) B 7 s( 86.72%)p 0.02( 1.84%)d 0.13( 11.44%) 0.0000 -0.0031 0.1351 0.9214 -0.0008 0.0143 0.0077 -0.1346 0.0000 0.0001 0.0712 0.0000 0.0000 0.3305 0.0136 52. (0.00012) RY*( 7) B 7 s( 0.00%)p 1.00( 63.30%)d 0.58( 36.70%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0026 0.7956 0.0000 0.0459 -0.6041 0.0000 0.0000 53. (0.00000) RY*( 8) B 7 s( 0.00%)p 1.00( 36.82%)d 1.72( 63.18%) 54. (0.00000) RY*( 9) B 7 s( 26.30%)p 0.57( 14.95%)d 2.23( 58.74%) 55. (0.00001) RY*(10) B 7 s( 0.18%)p 1.46( 0.26%)d99.99( 99.56%) 56. (0.00332) RY*( 1) B 8 s( 0.11%)p99.99( 80.11%)d99.99( 19.78%) 0.0000 -0.0053 0.0133 0.0299 -0.0369 -0.8173 0.0164 0.3625 0.0000 0.0000 -0.3278 0.0000 0.0000 0.2968 -0.0479 57. (0.00272) RY*( 2) B 8 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 0.0000 0.0000 0.0000 0.0000 -0.0332 0.4041 -0.0748 0.9110 0.0000 0.0000 -0.0091 0.0000 0.0000 -0.0100 0.0000 58. (0.00202) RY*( 3) B 8 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 -0.0159 0.0000 0.4135 0.9091 0.0000 0.0000 59. (0.00072) RY*( 4) B 8 s( 86.72%)p 0.03( 3.02%)d 0.12( 10.26%) 0.0000 0.0144 0.9311 0.0055 -0.0272 0.1566 0.0121 -0.0695 0.0000 0.0001 -0.2364 0.0000 0.0000 0.2139 0.0306 60. (0.00042) RY*( 5) B 8 s( 0.00%)p 1.00( 0.37%)d99.99( 99.63%) 0.0000 0.0000 0.0000 0.0000 0.0234 0.0074 0.0527 0.0166 0.0000 0.0000 0.6699 0.0000 0.0001 0.7400 0.0000 61. (0.00021) RY*( 6) B 8 s( 86.72%)p 0.02( 1.84%)d 0.13( 11.44%) 0.0000 -0.0031 0.1351 0.9214 0.0071 -0.1237 -0.0031 0.0549 0.0000 -0.0004 0.2506 0.0001 -0.0001 -0.2268 0.0135 62. (0.00012) RY*( 7) B 8 s( 0.00%)p 1.00( 63.33%)d 0.58( 36.67%) 0.0000 0.0000 0.0000 0.0004 0.0000 -0.0001 0.0000 0.0000 0.0026 0.7958 0.0001 -0.5460 0.2621 -0.0001 0.0000 63. (0.00000) RY*( 8) B 8 s( 26.29%)p 0.57( 14.99%)d 2.23( 58.72%) 64. (0.00000) RY*( 9) B 8 s( 0.00%)p 1.00( 36.80%)d 1.72( 63.20%) 65. (0.00001) RY*(10) B 8 s( 0.18%)p 1.23( 0.23%)d99.99( 99.59%) 66. (0.00332) RY*( 1) B 9 s( 0.11%)p99.99( 80.12%)d99.99( 19.77%) 0.0000 -0.0053 0.0130 0.0299 0.0326 0.7227 0.0237 0.5266 0.0000 0.0000 0.4208 0.0000 0.0000 0.1354 -0.0479 67. (0.00272) RY*( 2) B 9 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 0.0000 0.0000 0.0000 0.0000 0.0482 -0.5868 -0.0661 0.8055 0.0000 0.0001 0.0041 0.0000 0.0000 -0.0128 0.0000 68. (0.00202) RY*( 3) B 9 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 0.0167 0.0000 -0.5806 0.8126 0.0000 0.0000 69. (0.00072) RY*( 4) B 9 s( 86.72%)p 0.03( 3.01%)d 0.12( 10.27%) 0.0000 0.0144 0.9311 0.0053 0.0240 -0.1383 0.0175 -0.1007 0.0000 0.0000 0.3036 0.0000 0.0000 0.0980 0.0306 70. (0.00042) RY*( 5) B 9 s( 0.00%)p 1.00( 0.37%)d99.99( 99.63%) 0.0000 0.0000 0.0002 -0.0001 0.0340 0.0106 -0.0466 -0.0147 0.0000 0.0000 0.3059 0.0000 0.0000 -0.9501 0.0001 71. (0.00021) RY*( 6) B 9 s( 86.72%)p 0.02( 1.84%)d 0.13( 11.44%) 0.0000 -0.0031 0.1352 0.9213 -0.0062 0.1095 -0.0045 0.0797 0.0000 -0.0002 -0.3217 -0.0001 0.0000 -0.1037 0.0136 72. (0.00012) RY*( 7) B 9 s( 0.00%)p 1.00( 63.30%)d 0.58( 36.70%) 0.0000 0.0000 0.0000 0.0002 0.0000 0.0001 0.0000 0.0000 0.0025 0.7956 0.0000 0.5005 0.3414 0.0000 0.0000 73. (0.00000) RY*( 8) B 9 s( 26.30%)p 0.57( 14.99%)d 2.23( 58.72%) 74. (0.00000) RY*( 9) B 9 s( 0.00%)p 1.00( 36.82%)d 1.72( 63.18%) 75. (0.00001) RY*(10) B 9 s( 0.19%)p 1.20( 0.22%)d99.99( 99.59%) 76. (0.00156) RY*( 1) N 10 s( 0.72%)p99.99( 92.49%)d 9.46( 6.79%) 0.0000 -0.0249 0.0789 -0.0183 0.0032 0.7774 0.0023 0.5662 0.0000 0.0000 -0.2481 0.0000 0.0000 -0.0799 -0.0002 77. (0.00095) RY*( 2) N 10 s( 0.00%)p 1.00( 99.04%)d 0.01( 0.96%) 0.0000 0.0000 -0.0001 0.0000 -0.0006 -0.5859 0.0008 0.8044 0.0000 0.0000 0.0299 0.0000 0.0000 -0.0931 0.0000 78. (0.00010) RY*( 3) N 10 s( 81.14%)p 0.00( 0.12%)d 0.23( 18.74%) 0.0000 -0.0044 0.8799 0.1928 0.0041 0.0275 0.0030 0.0201 0.0000 0.0000 0.3611 0.0000 0.0000 0.1161 -0.2086 79. (0.00009) RY*( 4) N 10 s( 0.00%)p 1.00( 58.09%)d 0.72( 41.91%) 80. (0.00004) RY*( 5) N 10 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 81. (0.00003) RY*( 6) N 10 s( 0.00%)p 1.00( 0.96%)d99.99( 99.04%) 82. (0.00002) RY*( 7) N 10 s( 99.68%)p 0.00( 0.10%)d 0.00( 0.22%) 83. (0.00000) RY*( 8) N 10 s( 0.00%)p 1.00( 41.91%)d 1.39( 58.09%) 84. (0.00001) RY*( 9) N 10 s( 13.29%)p 0.54( 7.23%)d 5.98( 79.48%) 85. (0.00001) RY*(10) N 10 s( 5.24%)p 0.01( 0.03%)d18.08( 94.73%) 86. (0.00156) RY*( 1) N 11 s( 0.72%)p99.99( 92.49%)d 9.48( 6.79%) 0.0000 -0.0249 0.0788 -0.0183 0.0004 0.1018 -0.0039 -0.9563 0.0000 0.0000 0.0549 0.0000 0.0000 0.2548 -0.0002 87. (0.00095) RY*( 2) N 11 s( 0.00%)p 1.00( 99.04%)d 0.01( 0.96%) 0.0000 0.0000 0.0001 -0.0001 0.0009 0.9896 0.0001 0.1053 0.0000 0.0000 -0.0956 0.0000 0.0000 0.0206 0.0000 88. (0.00010) RY*( 3) N 11 s( 81.14%)p 0.00( 0.12%)d 0.23( 18.74%) 0.0000 -0.0044 0.8799 0.1926 0.0005 0.0035 -0.0050 -0.0340 0.0000 0.0000 -0.0802 0.0000 0.0000 -0.3707 -0.2086 89. (0.00009) RY*( 4) N 11 s( 0.00%)p 1.00( 58.07%)d 0.72( 41.93%) 90. (0.00004) RY*( 5) N 11 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 91. (0.00003) RY*( 6) N 11 s( 0.00%)p 1.00( 0.96%)d99.99( 99.04%) 92. (0.00002) RY*( 7) N 11 s( 99.23%)p 0.00( 0.01%)d 0.01( 0.75%) 93. (0.00000) RY*( 8) N 11 s( 0.00%)p 1.00( 41.93%)d 1.39( 58.07%) 94. (0.00001) RY*( 9) N 11 s( 13.67%)p 0.53( 7.31%)d 5.78( 79.02%) 95. (0.00001) RY*(10) N 11 s( 5.32%)p 0.01( 0.04%)d17.80( 94.65%) 96. (0.00156) RY*( 1) N 12 s( 0.72%)p99.99( 92.49%)d 9.48( 6.79%) 0.0000 -0.0249 0.0788 -0.0182 -0.0036 -0.8790 0.0016 0.3901 0.0000 0.0000 0.1932 0.0000 0.0000 -0.1749 -0.0002 97. (0.00095) RY*( 2) N 12 s( 0.00%)p 1.00( 99.04%)d 0.01( 0.96%) 0.0000 0.0000 0.0000 0.0000 0.0004 0.4037 0.0009 0.9097 0.0000 0.0000 -0.0657 0.0000 0.0000 -0.0725 0.0000 98. (0.00010) RY*( 3) N 12 s( 81.14%)p 0.00( 0.12%)d 0.23( 18.74%) 0.0000 -0.0044 0.8799 0.1929 -0.0046 -0.0313 0.0020 0.0138 0.0000 0.0000 -0.2811 0.0000 0.0000 0.2547 -0.2086 99. (0.00009) RY*( 4) N 12 s( 0.00%)p 1.00( 58.14%)d 0.72( 41.86%) 100. (0.00004) RY*( 5) N 12 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 101. (0.00003) RY*( 6) N 12 s( 0.00%)p 1.00( 0.96%)d99.99( 99.04%) 102. (0.00002) RY*( 7) N 12 s( 99.67%)p 0.00( 0.11%)d 0.00( 0.22%) 103. (0.00000) RY*( 8) N 12 s( 0.00%)p 1.00( 41.86%)d 1.39( 58.14%) 104. (0.00001) RY*( 9) N 12 s( 13.26%)p 0.54( 7.22%)d 5.99( 79.52%) 105. (0.00001) RY*(10) N 12 s( 5.28%)p 0.01( 0.03%)d17.92( 94.68%) 106. (0.00614) BD*( 1) H 1 - B 9 ( 45.97%) 0.6780* H 1 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0002 -0.0155 -0.0113 0.0000 ( 54.03%) -0.7351* B 9 s( 37.47%)p 1.67( 62.46%)d 0.00( 0.07%) 0.0006 -0.6120 -0.0129 0.0016 0.6384 -0.0217 0.4651 -0.0158 0.0000 0.0000 -0.0225 0.0000 0.0000 -0.0072 0.0098 107. (0.01234) BD*( 1) H 2 - N 11 ( 71.92%) 0.8481* H 2 s( 99.91%)p 0.00( 0.09%) -0.9996 0.0010 0.0031 -0.0294 0.0000 ( 28.08%) -0.5299* N 11 s( 22.82%)p 3.38( 77.15%)d 0.00( 0.03%) 0.0002 -0.4776 0.0114 -0.0006 -0.0930 -0.0014 0.8733 0.0130 0.0000 0.0000 0.0026 0.0000 0.0000 0.0119 0.0119 108. (0.00614) BD*( 1) H 3 - B 8 ( 45.97%) 0.6780* H 3 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0002 0.0175 -0.0078 0.0000 ( 54.03%) -0.7351* B 8 s( 37.48%)p 1.67( 62.46%)d 0.00( 0.07%) 0.0006 -0.6120 -0.0129 0.0016 -0.7220 0.0246 0.3203 -0.0109 0.0000 0.0000 0.0175 0.0000 0.0000 -0.0158 0.0098 109. (0.01234) BD*( 1) H 4 - N 10 ( 71.92%) 0.8481* H 4 s( 99.91%)p 0.00( 0.09%) 0.9996 -0.0010 -0.0239 -0.0174 0.0000 ( 28.08%) -0.5299* N 10 s( 22.82%)p 3.38( 77.15%)d 0.00( 0.03%) -0.0002 0.4776 -0.0114 0.0006 0.7098 0.0105 0.5172 0.0077 0.0000 0.0000 0.0116 0.0000 0.0000 0.0037 -0.0119 110. (0.00614) BD*( 1) H 5 - B 7 ( 45.97%) 0.6780* H 5 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0002 -0.0020 0.0191 0.0000 ( 54.03%) -0.7351* B 7 s( 37.47%)p 1.67( 62.46%)d 0.00( 0.07%) 0.0006 -0.6120 -0.0129 0.0016 0.0836 -0.0029 -0.7854 0.0267 0.0000 0.0000 0.0050 0.0000 0.0000 0.0231 0.0098 111. (0.01234) BD*( 1) H 6 - N 12 ( 71.92%) 0.8481* H 6 s( 99.91%)p 0.00( 0.09%) -0.9996 0.0010 -0.0270 0.0120 0.0000 ( 28.08%) -0.5299* N 12 s( 22.82%)p 3.38( 77.15%)d 0.00( 0.03%) 0.0002 -0.4776 0.0114 -0.0006 0.8028 0.0119 -0.3562 -0.0053 0.0000 0.0000 0.0090 0.0000 0.0000 -0.0082 0.0119 112. (0.01539) BD*( 1) B 7 - N 10 ( 76.47%) 0.8745* B 7 s( 31.25%)p 2.19( 68.50%)d 0.01( 0.25%) 0.0003 -0.5587 0.0174 -0.0032 -0.7453 -0.0560 0.3552 -0.0145 0.0000 0.0000 0.0371 0.0000 0.0000 -0.0259 0.0206 ( 23.53%) -0.4851* N 10 s( 38.55%)p 1.59( 61.44%)d 0.00( 0.01%) 0.0000 -0.6209 -0.0043 0.0001 0.6894 -0.0129 -0.3725 -0.0093 0.0000 0.0000 0.0059 0.0000 0.0000 -0.0041 0.0085 113. (0.17642) BD*( 2) B 7 - N 10 ( 88.21%) 0.9392* B 7 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 0.0515 -0.0334 0.0000 0.0000 ( 11.79%) -0.3433* N 10 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 -0.0040 -0.0023 0.0000 0.0000 114. (0.01539) BD*( 1) B 7 - N 12 ( 76.47%) 0.8745* B 7 s( 31.25%)p 2.19( 68.50%)d 0.01( 0.25%) -0.0003 0.5587 -0.0174 0.0032 -0.6539 -0.0578 -0.5042 0.0024 0.0000 0.0000 0.0444 0.0000 0.0000 0.0083 -0.0206 ( 23.53%) -0.4851* N 12 s( 38.55%)p 1.59( 61.44%)d 0.00( 0.01%) 0.0000 0.6209 0.0043 -0.0001 0.5956 -0.0146 0.5093 0.0064 0.0000 0.0000 0.0071 0.0000 0.0000 0.0013 -0.0085 115. (0.01539) BD*( 1) B 8 - N 10 ( 76.47%) 0.8745* B 8 s( 31.25%)p 2.19( 68.50%)d 0.01( 0.25%) 0.0003 -0.5587 0.0174 -0.0032 0.1097 -0.0309 -0.8183 -0.0489 0.0000 0.0000 0.0150 0.0000 0.0000 0.0427 0.0206 ( 23.53%) -0.4851* N 10 s( 38.55%)p 1.59( 61.44%)d 0.00( 0.01%) 0.0000 -0.6209 -0.0043 0.0001 -0.1433 -0.0128 0.7705 -0.0095 0.0000 0.0000 0.0024 0.0000 0.0000 0.0068 0.0085 116. (0.01539) BD*( 1) B 8 - N 11 ( 76.47%) 0.8745* B 8 s( 31.25%)p 2.19( 68.50%)d 0.01( 0.25%) -0.0003 0.5587 -0.0174 0.0032 -0.6803 -0.0155 -0.4679 -0.0557 -0.0001 0.0000 0.0410 0.0000 0.0000 0.0191 -0.0206 ( 23.53%) -0.4851* N 11 s( 38.55%)p 1.59( 61.44%)d 0.00( 0.01%) 0.0000 0.6209 0.0043 -0.0001 0.6673 0.0016 0.4108 -0.0158 0.0000 0.0000 0.0065 0.0000 0.0000 0.0031 -0.0085 117. (0.17641) BD*( 2) B 8 - N 11 ( 88.21%) 0.9392* B 8 s( 0.00%)p 1.00( 99.62%)d 0.00( 0.38%) 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.9976 -0.0315 0.0000 -0.0547 -0.0280 0.0000 0.0000 ( 11.79%) -0.3433* N 11 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 0.0000 0.0046 0.0000 0.0000 118. (0.01539) BD*( 1) B 9 - N 11 ( 76.47%) 0.8745* B 9 s( 31.25%)p 2.19( 68.50%)d 0.01( 0.25%) 0.0003 -0.5587 0.0174 -0.0032 -0.7635 -0.0268 0.3142 0.0512 0.0000 0.0000 0.0294 0.0000 0.0000 -0.0343 0.0206 ( 23.53%) -0.4851* N 11 s( 38.55%)p 1.59( 61.44%)d 0.00( 0.01%) 0.0000 -0.6209 -0.0043 0.0001 0.7389 -0.0018 -0.2611 0.0158 0.0000 0.0000 0.0047 0.0000 0.0000 -0.0055 0.0085 119. (0.01539) BD*( 1) B 9 - N 12 ( 76.47%) 0.8745* B 9 s( 31.25%)p 2.19( 68.50%)d 0.01( 0.25%) 0.0003 -0.5587 0.0174 -0.0032 0.0651 0.0405 -0.8231 -0.0413 0.0000 0.0000 0.0039 0.0000 0.0000 0.0450 0.0206 ( 23.53%) -0.4851* N 12 s( 38.55%)p 1.59( 61.44%)d 0.00( 0.01%) 0.0000 -0.6209 -0.0043 0.0001 -0.0221 0.0145 0.7833 -0.0066 0.0000 0.0000 0.0006 0.0000 0.0000 0.0072 0.0085 120. (0.17641) BD*( 2) B 9 - N 12 ( 88.21%) 0.9392* B 9 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 0.0031 0.0613 0.0000 0.0000 ( 11.79%) -0.3433* N 12 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 0.0040 -0.0023 0.0000 0.0000 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 7. BD ( 1) B 7 - N 10 90.0 334.6 90.0 337.0 2.3 90.0 150.6 4.1 8. BD ( 2) B 7 - N 10 90.0 334.6 0.0 0.0 90.0 0.0 0.0 90.0 9. BD ( 1) B 7 - N 12 90.0 217.5 90.0 215.2 2.3 90.0 41.6 4.1 10. BD ( 1) B 8 - N 10 90.0 97.5 90.0 95.2 2.3 90.0 281.6 4.1 11. BD ( 1) B 8 - N 11 90.0 214.6 90.0 217.0 2.3 90.0 30.6 4.1 12. BD ( 2) B 8 - N 11 90.0 214.6 0.0 0.0 90.0 0.0 0.0 90.0 13. BD ( 1) B 9 - N 11 90.0 337.5 90.0 335.2 2.3 90.0 161.6 4.1 14. BD ( 1) B 9 - N 12 90.0 94.6 90.0 97.0 2.3 90.0 270.6 4.1 15. BD ( 2) B 9 - N 12 90.0 94.6 0.0 0.0 90.0 0.0 0.0 90.0 113. BD*( 2) B 7 - N 10 90.0 334.6 0.0 0.0 90.0 0.0 0.0 90.0 117. BD*( 2) B 8 - N 11 90.0 214.6 0.0 0.0 90.0 0.0 0.0 90.0 120. BD*( 2) B 9 - N 12 90.0 94.6 0.0 0.0 90.0 0.0 0.0 90.0 Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) H 1 - B 9 / 86. RY*( 1) N 11 0.70 1.88 0.032 1. BD ( 1) H 1 - B 9 / 96. RY*( 1) N 12 0.70 1.88 0.032 1. BD ( 1) H 1 - B 9 /114. BD*( 1) B 7 - N 12 3.38 0.91 0.050 1. BD ( 1) H 1 - B 9 /116. BD*( 1) B 8 - N 11 3.38 0.91 0.050 2. BD ( 1) H 2 - N 11 / 56. RY*( 1) B 8 0.90 1.53 0.033 2. BD ( 1) H 2 - N 11 / 66. RY*( 1) B 9 0.90 1.53 0.033 2. BD ( 1) H 2 - N 11 /115. BD*( 1) B 8 - N 10 1.83 1.12 0.040 2. BD ( 1) H 2 - N 11 /116. BD*( 1) B 8 - N 11 1.12 1.12 0.032 2. BD ( 1) H 2 - N 11 /118. BD*( 1) B 9 - N 11 1.12 1.12 0.032 2. BD ( 1) H 2 - N 11 /119. BD*( 1) B 9 - N 12 1.83 1.12 0.040 3. BD ( 1) H 3 - B 8 / 76. RY*( 1) N 10 0.70 1.88 0.032 3. BD ( 1) H 3 - B 8 / 86. RY*( 1) N 11 0.70 1.88 0.032 3. BD ( 1) H 3 - B 8 /112. BD*( 1) B 7 - N 10 3.38 0.91 0.050 3. BD ( 1) H 3 - B 8 /118. BD*( 1) B 9 - N 11 3.38 0.91 0.050 4. BD ( 1) H 4 - N 10 / 46. RY*( 1) B 7 0.90 1.53 0.033 4. BD ( 1) H 4 - N 10 / 56. RY*( 1) B 8 0.90 1.53 0.033 4. BD ( 1) H 4 - N 10 /112. BD*( 1) B 7 - N 10 1.12 1.12 0.032 4. BD ( 1) H 4 - N 10 /114. BD*( 1) B 7 - N 12 1.83 1.12 0.040 4. BD ( 1) H 4 - N 10 /115. BD*( 1) B 8 - N 10 1.12 1.12 0.032 4. BD ( 1) H 4 - N 10 /116. BD*( 1) B 8 - N 11 1.83 1.12 0.040 5. BD ( 1) H 5 - B 7 / 76. RY*( 1) N 10 0.70 1.88 0.032 5. BD ( 1) H 5 - B 7 / 96. RY*( 1) N 12 0.70 1.88 0.032 5. BD ( 1) H 5 - B 7 /115. BD*( 1) B 8 - N 10 3.38 0.91 0.050 5. BD ( 1) H 5 - B 7 /119. BD*( 1) B 9 - N 12 3.38 0.91 0.050 6. BD ( 1) H 6 - N 12 / 46. RY*( 1) B 7 0.90 1.53 0.033 6. BD ( 1) H 6 - N 12 / 66. RY*( 1) B 9 0.90 1.53 0.033 6. BD ( 1) H 6 - N 12 /112. BD*( 1) B 7 - N 10 1.83 1.12 0.040 6. BD ( 1) H 6 - N 12 /114. BD*( 1) B 7 - N 12 1.12 1.12 0.032 6. BD ( 1) H 6 - N 12 /118. BD*( 1) B 9 - N 11 1.83 1.12 0.040 6. BD ( 1) H 6 - N 12 /119. BD*( 1) B 9 - N 12 1.12 1.12 0.032 7. BD ( 1) B 7 - N 10 / 57. RY*( 2) B 8 1.29 1.11 0.034 7. BD ( 1) B 7 - N 10 /108. BD*( 1) H 3 - B 8 1.52 1.20 0.038 7. BD ( 1) B 7 - N 10 /109. BD*( 1) H 4 - N 10 1.65 1.18 0.039 7. BD ( 1) B 7 - N 10 /111. BD*( 1) H 6 - N 12 1.89 1.18 0.042 7. BD ( 1) B 7 - N 10 /115. BD*( 1) B 8 - N 10 5.00 1.19 0.069 7. BD ( 1) B 7 - N 10 /116. BD*( 1) B 8 - N 11 0.63 1.19 0.025 8. BD ( 2) B 7 - N 10 / 35. RY*( 2) H 4 0.74 2.54 0.040 8. BD ( 2) B 7 - N 10 / 58. RY*( 3) B 8 0.95 1.85 0.039 8. BD ( 2) B 7 - N 10 / 62. RY*( 7) B 8 1.18 1.08 0.033 8. BD ( 2) B 7 - N 10 /113. BD*( 2) B 7 - N 10 0.72 0.33 0.014 8. BD ( 2) B 7 - N 10 /117. BD*( 2) B 8 - N 11 37.56 0.33 0.100 9. BD ( 1) B 7 - N 12 / 67. RY*( 2) B 9 1.29 1.11 0.034 9. BD ( 1) B 7 - N 12 /106. BD*( 1) H 1 - B 9 1.52 1.20 0.038 9. BD ( 1) B 7 - N 12 /109. BD*( 1) H 4 - N 10 1.89 1.18 0.042 9. BD ( 1) B 7 - N 12 /111. BD*( 1) H 6 - N 12 1.64 1.18 0.039 9. BD ( 1) B 7 - N 12 /118. BD*( 1) B 9 - N 11 0.63 1.19 0.025 9. BD ( 1) B 7 - N 12 /119. BD*( 1) B 9 - N 12 5.00 1.19 0.069 10. BD ( 1) B 8 - N 10 / 47. RY*( 2) B 7 1.29 1.11 0.034 10. BD ( 1) B 8 - N 10 /107. BD*( 1) H 2 - N 11 1.89 1.18 0.042 10. BD ( 1) B 8 - N 10 /109. BD*( 1) H 4 - N 10 1.64 1.18 0.039 10. BD ( 1) B 8 - N 10 /110. BD*( 1) H 5 - B 7 1.52 1.20 0.038 10. BD ( 1) B 8 - N 10 /112. BD*( 1) B 7 - N 10 5.00 1.19 0.069 10. BD ( 1) B 8 - N 10 /114. BD*( 1) B 7 - N 12 0.63 1.19 0.025 11. BD ( 1) B 8 - N 11 / 67. RY*( 2) B 9 1.29 1.11 0.034 11. BD ( 1) B 8 - N 11 /106. BD*( 1) H 1 - B 9 1.52 1.20 0.038 11. BD ( 1) B 8 - N 11 /107. BD*( 1) H 2 - N 11 1.65 1.18 0.039 11. BD ( 1) B 8 - N 11 /109. BD*( 1) H 4 - N 10 1.89 1.18 0.042 11. BD ( 1) B 8 - N 11 /118. BD*( 1) B 9 - N 11 5.00 1.19 0.069 11. BD ( 1) B 8 - N 11 /119. BD*( 1) B 9 - N 12 0.63 1.19 0.025 12. BD ( 2) B 8 - N 11 / 27. RY*( 2) H 2 0.74 2.54 0.040 12. BD ( 2) B 8 - N 11 / 68. RY*( 3) B 9 0.95 1.85 0.039 12. BD ( 2) B 8 - N 11 / 72. RY*( 7) B 9 1.18 1.08 0.033 12. BD ( 2) B 8 - N 11 /117. BD*( 2) B 8 - N 11 0.72 0.33 0.014 12. BD ( 2) B 8 - N 11 /120. BD*( 2) B 9 - N 12 37.56 0.33 0.100 13. BD ( 1) B 9 - N 11 / 57. RY*( 2) B 8 1.29 1.11 0.034 13. BD ( 1) B 9 - N 11 /107. BD*( 1) H 2 - N 11 1.64 1.18 0.039 13. BD ( 1) B 9 - N 11 /108. BD*( 1) H 3 - B 8 1.52 1.20 0.038 13. BD ( 1) B 9 - N 11 /111. BD*( 1) H 6 - N 12 1.89 1.18 0.042 13. BD ( 1) B 9 - N 11 /115. BD*( 1) B 8 - N 10 0.63 1.19 0.025 13. BD ( 1) B 9 - N 11 /116. BD*( 1) B 8 - N 11 5.00 1.19 0.069 14. BD ( 1) B 9 - N 12 / 47. RY*( 2) B 7 1.29 1.11 0.034 14. BD ( 1) B 9 - N 12 /107. BD*( 1) H 2 - N 11 1.89 1.18 0.042 14. BD ( 1) B 9 - N 12 /110. BD*( 1) H 5 - B 7 1.52 1.20 0.038 14. BD ( 1) B 9 - N 12 /111. BD*( 1) H 6 - N 12 1.65 1.18 0.039 14. BD ( 1) B 9 - N 12 /112. BD*( 1) B 7 - N 10 0.63 1.19 0.025 14. BD ( 1) B 9 - N 12 /114. BD*( 1) B 7 - N 12 5.00 1.19 0.069 15. BD ( 2) B 9 - N 12 / 43. RY*( 2) H 6 0.74 2.54 0.040 15. BD ( 2) B 9 - N 12 / 48. RY*( 3) B 7 0.95 1.85 0.039 15. BD ( 2) B 9 - N 12 / 52. RY*( 7) B 7 1.18 1.08 0.033 15. BD ( 2) B 9 - N 12 /113. BD*( 2) B 7 - N 10 37.56 0.33 0.100 15. BD ( 2) B 9 - N 12 /120. BD*( 2) B 9 - N 12 0.72 0.33 0.014 16. CR ( 1) B 7 /109. BD*( 1) H 4 - N 10 0.94 7.14 0.074 16. CR ( 1) B 7 /111. BD*( 1) H 6 - N 12 0.94 7.14 0.074 16. CR ( 1) B 7 /115. BD*( 1) B 8 - N 10 2.03 7.16 0.108 16. CR ( 1) B 7 /119. BD*( 1) B 9 - N 12 2.03 7.16 0.108 17. CR ( 1) B 8 /107. BD*( 1) H 2 - N 11 0.94 7.14 0.074 17. CR ( 1) B 8 /109. BD*( 1) H 4 - N 10 0.94 7.14 0.074 17. CR ( 1) B 8 /112. BD*( 1) B 7 - N 10 2.03 7.16 0.108 17. CR ( 1) B 8 /118. BD*( 1) B 9 - N 11 2.03 7.16 0.108 18. CR ( 1) B 9 /107. BD*( 1) H 2 - N 11 0.94 7.14 0.074 18. CR ( 1) B 9 /111. BD*( 1) H 6 - N 12 0.94 7.14 0.074 18. CR ( 1) B 9 /114. BD*( 1) B 7 - N 12 2.03 7.16 0.108 18. CR ( 1) B 9 /116. BD*( 1) B 8 - N 11 2.03 7.16 0.108 19. CR ( 1) N 10 / 47. RY*( 2) B 7 1.82 14.56 0.145 19. CR ( 1) N 10 / 57. RY*( 2) B 8 1.82 14.56 0.145 19. CR ( 1) N 10 /112. BD*( 1) B 7 - N 10 0.75 14.64 0.094 19. CR ( 1) N 10 /115. BD*( 1) B 8 - N 10 0.75 14.64 0.094 20. CR ( 1) N 11 / 57. RY*( 2) B 8 1.82 14.56 0.145 20. CR ( 1) N 11 / 67. RY*( 2) B 9 1.82 14.56 0.145 20. CR ( 1) N 11 /116. BD*( 1) B 8 - N 11 0.75 14.64 0.094 20. CR ( 1) N 11 /118. BD*( 1) B 9 - N 11 0.75 14.64 0.094 21. CR ( 1) N 12 / 47. RY*( 2) B 7 1.82 14.56 0.145 21. CR ( 1) N 12 / 67. RY*( 2) B 9 1.82 14.56 0.145 21. CR ( 1) N 12 /114. BD*( 1) B 7 - N 12 0.75 14.64 0.094 21. CR ( 1) N 12 /119. BD*( 1) B 9 - N 12 0.75 14.64 0.094 113. BD*( 2) B 7 - N 10 / 48. RY*( 3) B 7 0.52 1.51 0.084 113. BD*( 2) B 7 - N 10 / 52. RY*( 7) B 7 1.60 0.75 0.104 117. BD*( 2) B 8 - N 11 / 58. RY*( 3) B 8 0.52 1.51 0.084 117. BD*( 2) B 8 - N 11 / 62. RY*( 7) B 8 1.60 0.75 0.104 120. BD*( 2) B 9 - N 12 / 68. RY*( 3) B 9 0.52 1.51 0.084 120. BD*( 2) B 9 - N 12 / 72. RY*( 7) B 9 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 - B 9 1.98670 -0.40393 114(v),116(v),96(v),86(v) 2. BD ( 1) H 2 - N 11 1.98495 -0.61480 115(v),119(v),116(g),118(g) 66(v),56(v) 3. BD ( 1) H 3 - B 8 1.98670 -0.40394 118(v),112(v),76(v),86(v) 4. BD ( 1) H 4 - N 10 1.98495 -0.61480 114(v),116(v),112(g),115(g) 46(v),56(v) 5. BD ( 1) H 5 - B 7 1.98670 -0.40393 115(v),119(v),76(v),96(v) 6. BD ( 1) H 6 - N 12 1.98495 -0.61480 112(v),118(v),119(g),114(g) 66(v),46(v) 7. BD ( 1) B 7 - N 10 1.98438 -0.68872 115(g),111(v),109(g),108(v) 57(v),116(v) 8. BD ( 2) B 7 - N 10 1.82091 -0.27139 117(v),62(v),58(v),35(v) 113(g) 9. BD ( 1) B 7 - N 12 1.98438 -0.68869 119(g),109(v),111(g),106(v) 67(v),118(v) 10. BD ( 1) B 8 - N 10 1.98438 -0.68869 112(g),107(v),109(g),110(v) 47(v),114(v) 11. BD ( 1) B 8 - N 11 1.98438 -0.68872 118(g),109(v),107(g),106(v) 67(v),119(v) 12. BD ( 2) B 8 - N 11 1.82091 -0.27140 120(v),72(v),68(v),27(v) 117(g) 13. BD ( 1) B 9 - N 11 1.98438 -0.68870 116(g),111(v),107(g),108(v) 57(v),115(v) 14. BD ( 1) B 9 - N 12 1.98438 -0.68872 114(g),107(v),111(g),110(v) 47(v),112(v) 15. BD ( 2) B 9 - N 12 1.82090 -0.27138 113(v),52(v),48(v),43(v) 120(g) 16. CR ( 1) B 7 1.99917 -6.65246 115(v),119(v),109(v),111(v) 17. CR ( 1) B 8 1.99917 -6.65247 118(v),112(v),107(v),109(v) 18. CR ( 1) B 9 1.99917 -6.65246 114(v),116(v),111(v),107(v) 19. CR ( 1) N 10 1.99943 -14.13097 57(v),47(v),112(g),115(g) 20. CR ( 1) N 11 1.99943 -14.13098 57(v),67(v),116(g),118(g) 21. CR ( 1) N 12 1.99943 -14.13096 47(v),67(v),119(g),114(g) 22. RY*( 1) H 1 0.00025 0.73514 23. RY*( 2) H 1 0.00001 2.76762 24. RY*( 3) H 1 0.00001 2.59478 25. RY*( 4) H 1 0.00001 2.22599 26. RY*( 1) H 2 0.00102 0.69910 27. RY*( 2) H 2 0.00039 2.26809 28. RY*( 3) H 2 0.00035 2.51063 29. RY*( 4) H 2 0.00001 3.01239 30. RY*( 1) H 3 0.00026 0.73512 31. RY*( 2) H 3 0.00001 2.87033 32. RY*( 3) H 3 0.00001 2.49206 33. RY*( 4) H 3 0.00001 2.22599 34. RY*( 1) H 4 0.00102 0.69910 35. RY*( 2) H 4 0.00039 2.26809 36. RY*( 3) H 4 0.00035 2.51062 37. RY*( 4) H 4 0.00001 3.01239 38. RY*( 1) H 5 0.00025 0.73512 39. RY*( 2) H 5 0.00001 2.40580 40. RY*( 3) H 5 0.00001 2.95660 41. RY*( 4) H 5 0.00001 2.22599 42. RY*( 1) H 6 0.00102 0.69912 43. RY*( 2) H 6 0.00039 2.26810 44. RY*( 3) H 6 0.00035 2.51063 45. RY*( 4) H 6 0.00001 3.01238 46. RY*( 1) B 7 0.00332 0.91839 47. RY*( 2) B 7 0.00272 0.42622 48. RY*( 3) B 7 0.00202 1.57571 49. RY*( 4) B 7 0.00072 0.92291 50. RY*( 5) B 7 0.00042 2.00895 51. RY*( 6) B 7 0.00021 2.78019 52. RY*( 7) B 7 0.00012 0.80993 53. RY*( 8) B 7 0.00000 1.14468 54. RY*( 9) B 7 0.00000 2.16895 55. RY*( 10) B 7 0.00001 1.88904 56. RY*( 1) B 8 0.00332 0.91843 57. RY*( 2) B 8 0.00272 0.42621 58. RY*( 3) B 8 0.00202 1.57572 59. RY*( 4) B 8 0.00072 0.92284 60. RY*( 5) B 8 0.00042 2.00894 61. RY*( 6) B 8 0.00021 2.78032 62. RY*( 7) B 8 0.00012 0.80970 63. RY*( 8) B 8 0.00000 2.16672 64. RY*( 9) B 8 0.00000 1.14494 65. RY*( 10) B 8 0.00001 1.89116 66. RY*( 1) B 9 0.00332 0.91844 67. RY*( 2) B 9 0.00272 0.42621 68. RY*( 3) B 9 0.00202 1.57569 69. RY*( 4) B 9 0.00072 0.92315 70. RY*( 5) B 9 0.00042 2.00896 71. RY*( 6) B 9 0.00021 2.77995 72. RY*( 7) B 9 0.00012 0.80997 73. RY*( 8) B 9 0.00000 2.16679 74. RY*( 9) B 9 0.00000 1.14469 75. RY*( 10) B 9 0.00001 1.89132 76. RY*( 1) N 10 0.00156 1.47217 77. RY*( 2) N 10 0.00095 1.19036 78. RY*( 3) N 10 0.00010 2.12710 79. RY*( 4) N 10 0.00009 1.25285 80. RY*( 5) N 10 0.00004 1.98326 81. RY*( 6) N 10 0.00003 2.50496 82. RY*( 7) N 10 0.00002 3.44303 83. RY*( 8) N 10 0.00000 1.51111 84. RY*( 9) N 10 0.00001 2.48832 85. RY*( 10) N 10 0.00001 2.22264 86. RY*( 1) N 11 0.00156 1.47218 87. RY*( 2) N 11 0.00095 1.19038 88. RY*( 3) N 11 0.00010 2.12663 89. RY*( 4) N 11 0.00009 1.25307 90. RY*( 5) N 11 0.00004 1.98327 91. RY*( 6) N 11 0.00003 2.50495 92. RY*( 7) N 11 0.00002 3.50459 93. RY*( 8) N 11 0.00000 1.51090 94. RY*( 9) N 11 0.00001 2.42893 95. RY*( 10) N 11 0.00001 2.22094 96. RY*( 1) N 12 0.00156 1.47214 97. RY*( 2) N 12 0.00095 1.19037 98. RY*( 3) N 12 0.00010 2.12676 99. RY*( 4) N 12 0.00009 1.25230 100. RY*( 5) N 12 0.00004 1.98327 101. RY*( 6) N 12 0.00003 2.50497 102. RY*( 7) N 12 0.00002 3.44044 103. RY*( 8) N 12 0.00000 1.51167 104. RY*( 9) N 12 0.00001 2.49223 105. RY*( 10) N 12 0.00001 2.22165 106. BD*( 1) H 1 - B 9 0.00614 0.50974 107. BD*( 1) H 2 - N 11 0.01234 0.49137 108. BD*( 1) H 3 - B 8 0.00614 0.50973 109. BD*( 1) H 4 - N 10 0.01234 0.49138 110. BD*( 1) H 5 - B 7 0.00614 0.50974 111. BD*( 1) H 6 - N 12 0.01234 0.49137 112. BD*( 1) B 7 - N 10 0.01539 0.50521 113. BD*( 2) B 7 - N 10 0.17642 0.06322 117(v),120(v),52(g),48(g) 114. BD*( 1) B 7 - N 12 0.01539 0.50518 115. BD*( 1) B 8 - N 10 0.01539 0.50518 116. BD*( 1) B 8 - N 11 0.01539 0.50521 117. BD*( 2) B 8 - N 11 0.17641 0.06322 113(v),120(v),62(g),58(g) 118. BD*( 1) B 9 - N 11 0.01539 0.50519 119. BD*( 1) B 9 - N 12 0.01539 0.50523 120. BD*( 2) B 9 - N 12 0.17641 0.06323 113(v),117(v),72(g),68(g) ------------------------------- Total Lewis 41.27976 ( 98.2851%) Valence non-Lewis 0.67699 ( 1.6119%) Rydberg non-Lewis 0.04325 ( 0.1030%) ------------------------------- Total unit 1 42.00000 (100.0000%) Charge unit 1 0.00000 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -16.2225 -10.9996 -0.0003 0.0003 0.0007 1.9306 Low frequencies --- 288.8300 289.7582 404.2304 Diagonal vibrational polarizability: 7.3618470 7.3608442 14.1196732 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 -- 288.8297 289.7581 404.2300 Red. masses -- 2.9274 2.9246 1.9259 Frc consts -- 0.1439 0.1447 0.1854 IR Inten -- 0.0000 0.0000 23.5432 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 -0.48 0.00 0.00 -0.50 0.00 0.00 0.53 2 1 0.00 0.00 -0.08 0.00 0.00 0.26 0.00 0.00 0.16 3 1 0.00 0.00 0.68 0.00 0.00 -0.16 0.00 0.00 0.53 4 1 0.00 0.00 -0.19 0.00 0.00 -0.19 0.00 0.00 0.16 5 1 0.00 0.00 -0.20 0.00 0.00 0.67 0.00 0.00 0.53 6 1 0.00 0.00 0.26 0.00 0.00 -0.06 0.00 0.00 0.16 7 5 0.00 0.00 -0.06 0.00 0.00 0.22 0.00 0.00 0.10 8 5 0.00 0.00 0.22 0.00 0.00 -0.05 0.00 0.00 0.10 9 5 0.00 0.00 -0.16 0.00 0.00 -0.16 0.00 0.00 0.10 10 7 0.00 0.00 -0.17 0.00 0.00 -0.18 0.00 0.00 -0.13 11 7 0.00 0.00 -0.07 0.00 0.00 0.23 0.00 0.00 -0.13 12 7 0.00 0.00 0.24 0.00 0.00 -0.06 0.00 0.00 -0.13 4 5 6 A A A Frequencies -- 525.0932 525.1848 710.1749 Red. masses -- 6.4511 6.4516 1.1572 Frc consts -- 1.0480 1.0484 0.3439 IR Inten -- 0.6321 0.6348 0.0294 Atom AN X Y Z X Y Z X Y Z 1 1 0.26 0.24 0.00 -0.19 0.17 0.00 0.00 0.00 -0.13 2 1 -0.12 -0.24 0.00 0.14 -0.27 0.00 0.00 0.00 -0.28 3 1 0.21 0.16 0.00 -0.27 0.22 0.00 0.00 0.00 0.09 4 1 -0.27 -0.23 0.00 0.15 -0.11 0.00 0.00 0.00 0.80 5 1 0.17 0.24 0.00 -0.19 0.26 0.00 0.00 0.00 0.05 6 1 -0.19 -0.10 0.00 0.28 -0.20 0.00 0.00 0.00 -0.49 7 5 -0.13 0.21 0.00 0.05 0.29 0.00 0.00 0.00 -0.02 8 5 0.07 -0.16 0.00 -0.33 0.09 0.00 0.00 0.00 -0.03 9 5 0.30 0.19 0.00 0.03 -0.14 0.00 0.00 0.00 0.05 10 7 -0.31 -0.19 0.00 -0.06 0.18 0.00 0.00 0.00 -0.07 11 7 0.16 -0.21 0.00 -0.08 -0.30 0.00 0.00 0.00 0.03 12 7 -0.05 0.21 0.00 0.34 -0.08 0.00 0.00 0.00 0.05 7 8 9 A A A Frequencies -- 710.9334 732.6799 864.4156 Red. masses -- 1.1572 1.2623 7.4064 Frc consts -- 0.3446 0.3992 3.2606 IR Inten -- 0.0033 59.7541 0.0000 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 0.02 0.00 0.00 0.08 -0.02 -0.01 0.00 2 1 0.00 0.00 0.74 0.00 0.00 0.58 0.04 -0.41 0.00 3 1 0.00 0.00 0.10 0.00 0.00 0.08 0.02 -0.01 0.00 4 1 0.00 0.00 -0.13 0.00 0.00 0.55 0.33 0.24 0.00 5 1 0.00 0.00 -0.13 0.00 0.00 0.08 0.00 0.02 0.00 6 1 0.00 0.00 -0.63 0.00 0.00 0.57 -0.38 0.17 0.00 7 5 0.00 0.00 0.05 0.00 0.00 -0.09 0.00 0.01 0.00 8 5 0.00 0.00 -0.04 0.00 0.00 -0.09 0.01 0.00 0.00 9 5 0.00 0.00 -0.01 0.00 0.00 -0.09 -0.01 0.00 0.00 10 7 0.00 0.00 0.01 0.00 0.00 0.02 0.33 0.24 0.00 11 7 0.00 0.00 -0.07 0.00 0.00 0.02 0.04 -0.40 0.00 12 7 0.00 0.00 0.06 0.00 0.00 0.02 -0.37 0.16 0.00 10 11 12 A A A Frequencies -- 927.3581 927.6502 936.9005 Red. masses -- 1.4795 1.4800 1.4550 Frc consts -- 0.7497 0.7504 0.7525 IR Inten -- 0.0504 0.0516 236.2111 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 -0.32 0.00 0.00 0.70 0.00 0.00 0.51 2 1 0.00 0.00 -0.11 0.00 0.00 -0.14 0.00 0.00 -0.28 3 1 0.00 0.00 0.78 0.00 0.00 -0.08 0.00 0.00 0.48 4 1 0.00 0.00 -0.08 0.00 0.00 0.17 0.00 0.00 -0.27 5 1 0.00 0.00 -0.44 0.00 0.00 -0.64 0.00 0.00 0.49 6 1 0.00 0.00 0.18 0.00 0.00 -0.01 0.00 0.00 -0.28 7 5 0.00 0.00 0.09 0.00 0.00 0.14 0.00 0.00 -0.10 8 5 0.00 0.00 -0.17 0.00 0.00 0.02 0.00 0.00 -0.10 9 5 0.00 0.00 0.07 0.00 0.00 -0.15 0.00 0.00 -0.10 10 7 0.00 0.00 0.02 0.00 0.00 -0.05 0.00 0.00 0.06 11 7 0.00 0.00 0.03 0.00 0.00 0.04 0.00 0.00 0.06 12 7 0.00 0.00 -0.05 0.00 0.00 0.00 0.00 0.00 0.06 13 14 15 A A A Frequencies -- 944.3430 944.4851 944.9035 Red. masses -- 1.6780 1.6468 5.3627 Frc consts -- 0.8816 0.8656 2.8210 IR Inten -- 0.0035 0.0043 0.0001 Atom AN X Y Z X Y Z X Y Z 1 1 -0.42 0.55 0.00 -0.16 0.01 0.00 -0.22 -0.40 0.00 2 1 -0.19 -0.10 0.00 0.26 -0.03 0.00 0.07 0.02 0.00 3 1 0.26 0.18 0.00 0.21 0.62 0.00 0.31 -0.18 0.00 4 1 -0.18 0.27 0.00 -0.10 -0.02 0.00 0.05 -0.07 0.00 5 1 -0.42 -0.12 0.00 0.56 -0.03 0.00 0.11 0.44 0.00 6 1 0.13 0.08 0.00 0.09 0.29 0.00 -0.04 0.00 0.00 7 5 -0.06 -0.08 0.00 0.10 -0.08 0.00 -0.02 0.40 0.00 8 5 0.16 -0.03 0.00 -0.01 0.12 0.00 0.31 -0.14 0.00 9 5 -0.08 0.08 0.00 -0.11 -0.06 0.00 -0.30 -0.26 0.00 10 7 -0.02 0.05 0.00 -0.07 -0.05 0.00 -0.01 -0.02 0.00 11 7 -0.02 -0.07 0.00 0.04 -0.05 0.00 0.01 0.03 0.00 12 7 0.08 -0.02 0.00 -0.01 0.05 0.00 -0.02 0.01 0.00 16 17 18 A A A Frequencies -- 1051.8409 1080.6632 1080.7177 Red. masses -- 1.0306 1.2604 1.2602 Frc consts -- 0.6718 0.8673 0.8672 IR Inten -- 0.0000 0.1934 0.1997 Atom AN X Y Z X Y Z X Y Z 1 1 -0.29 0.40 0.00 -0.23 0.25 0.00 0.20 -0.34 0.00 2 1 0.30 0.03 0.00 0.60 0.07 0.00 0.12 -0.02 0.00 3 1 -0.20 -0.45 0.00 -0.11 -0.13 0.00 -0.18 -0.45 0.00 4 1 -0.18 0.25 0.00 0.22 -0.34 0.00 -0.29 0.36 0.00 5 1 0.49 0.05 0.00 -0.51 -0.04 0.00 -0.10 -0.06 0.00 6 1 -0.12 -0.27 0.00 0.05 0.20 0.00 0.25 0.53 0.00 7 5 -0.01 0.00 0.00 -0.02 0.01 0.00 0.00 -0.05 0.00 8 5 0.00 0.01 0.00 -0.05 0.01 0.00 0.01 -0.03 0.00 9 5 0.00 -0.01 0.00 -0.04 -0.01 0.00 -0.02 -0.04 0.00 10 7 -0.01 0.02 0.00 0.02 -0.07 0.00 -0.06 0.04 0.00 11 7 0.02 0.00 0.00 0.09 0.02 0.00 0.02 -0.03 0.00 12 7 -0.01 -0.02 0.00 -0.02 0.04 0.00 0.05 0.08 0.00 19 20 21 A A A Frequencies -- 1245.1449 1314.2319 1400.0318 Red. masses -- 4.3334 1.4691 1.9483 Frc consts -- 3.9584 1.4950 2.2500 IR Inten -- 0.0000 0.0001 11.0576 Atom AN X Y Z X Y Z X Y Z 1 1 -0.17 0.23 0.00 -0.14 0.20 0.00 -0.25 0.38 0.00 2 1 -0.38 -0.04 0.00 -0.51 -0.05 0.00 -0.21 0.06 0.00 3 1 -0.11 -0.26 0.00 -0.10 -0.22 0.00 0.05 0.31 0.00 4 1 0.23 -0.31 0.00 0.30 -0.41 0.00 -0.34 0.49 0.00 5 1 0.28 0.03 0.00 0.24 0.03 0.00 -0.16 0.08 0.00 6 1 0.16 0.35 0.00 0.21 0.47 0.00 0.10 0.39 0.00 7 5 -0.29 -0.03 0.00 0.01 0.00 0.00 0.06 0.08 0.00 8 5 0.12 0.26 0.00 -0.01 -0.01 0.00 -0.11 -0.10 0.00 9 5 0.17 -0.23 0.00 -0.01 0.01 0.00 0.13 -0.15 0.00 10 7 0.09 -0.12 0.00 -0.06 0.09 0.00 0.05 -0.05 0.00 11 7 -0.15 -0.02 0.00 0.11 0.01 0.00 0.02 0.08 0.00 12 7 0.06 0.13 0.00 -0.04 -0.10 0.00 -0.08 -0.02 0.00 22 23 24 A A A Frequencies -- 1400.2204 1492.0524 1492.2647 Red. masses -- 1.9487 4.2200 4.2234 Frc consts -- 2.2511 5.5352 5.5411 IR Inten -- 11.2017 493.7789 493.6846 Atom AN X Y Z X Y Z X Y Z 1 1 -0.13 0.01 0.00 -0.01 0.23 0.00 0.22 -0.03 0.00 2 1 -0.57 -0.09 0.00 0.56 0.09 0.00 0.23 -0.06 0.00 3 1 -0.20 -0.29 0.00 0.16 -0.11 0.00 -0.12 -0.21 0.00 4 1 -0.14 0.04 0.00 0.24 -0.42 0.00 -0.28 0.26 0.00 5 1 -0.43 -0.08 0.00 -0.22 -0.10 0.00 -0.11 0.17 0.00 6 1 -0.24 -0.40 0.00 -0.05 0.12 0.00 0.26 0.55 0.00 7 5 0.19 0.00 0.00 0.25 -0.04 0.00 0.08 0.17 0.00 8 5 0.02 0.16 0.00 0.17 -0.03 0.00 0.08 0.25 0.00 9 5 -0.04 -0.07 0.00 0.21 -0.10 0.00 0.01 0.21 0.00 10 7 -0.06 -0.06 0.00 -0.18 0.15 0.00 0.04 -0.18 0.00 11 7 0.07 -0.02 0.00 -0.26 0.01 0.00 -0.09 -0.10 0.00 12 7 -0.03 0.07 0.00 -0.10 0.00 0.00 -0.10 -0.26 0.00 25 26 27 A A A Frequencies -- 2640.8624 2641.1031 2650.9016 Red. masses -- 1.0987 1.0987 1.1009 Frc consts -- 4.5146 4.5154 4.5582 IR Inten -- 283.4928 283.5386 0.0753 Atom AN X Y Z X Y Z X Y Z 1 1 0.66 0.48 0.00 -0.01 -0.01 0.00 -0.45 -0.33 0.00 2 1 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.01 0.00 3 1 0.35 -0.16 0.00 -0.65 0.29 0.00 0.53 -0.24 0.00 4 1 0.00 0.00 0.00 0.01 -0.01 0.00 -0.01 0.00 0.00 5 1 -0.05 0.41 0.00 -0.07 0.69 0.00 -0.06 0.58 0.00 6 1 -0.01 -0.01 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 7 5 0.01 -0.04 0.00 0.01 -0.07 0.00 0.01 -0.06 0.00 8 5 -0.03 0.02 0.00 0.06 -0.03 0.00 -0.05 0.02 0.00 9 5 -0.06 -0.05 0.00 0.00 0.00 0.00 0.04 0.03 0.00 10 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 29 30 A A A Frequencies -- 3641.2448 3642.9082 3643.3689 Red. masses -- 1.0768 1.0761 1.0761 Frc consts -- 8.4117 8.4142 8.4164 IR Inten -- 0.8174 39.6976 38.9148 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 1 -0.07 0.61 0.00 -0.07 0.70 0.00 -0.04 0.34 0.00 3 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 -0.37 -0.27 0.00 -0.03 -0.02 0.00 0.72 0.52 0.00 5 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.59 -0.26 0.00 -0.64 0.28 0.00 0.27 -0.12 0.00 7 5 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 5 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 5 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 7 0.03 0.02 0.00 0.00 0.00 0.00 -0.05 -0.04 0.00 11 7 0.00 -0.04 0.00 0.01 -0.05 0.00 0.00 -0.02 0.00 12 7 -0.04 0.02 0.00 0.05 -0.02 0.00 -0.02 0.01 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 1 and mass 1.00783 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 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 5 and mass 11.00931 Atom 8 has atomic number 5 and mass 11.00931 Atom 9 has atomic number 5 and mass 11.00931 Atom 10 has atomic number 7 and mass 14.00307 Atom 11 has atomic number 7 and mass 14.00307 Atom 12 has atomic number 7 and mass 14.00307 Molecular mass: 81.08409 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 342.55720 342.56110 685.11829 X 0.99988 0.01534 0.00000 Y -0.01534 0.99988 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.25284 0.25284 0.12642 Rotational constants (GHZ): 5.26844 5.26838 2.63420 Zero-point vibrational energy 245799.7 (Joules/Mol) 58.74753 (Kcal/Mol) Warning -- explicit consideration of 5 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 415.56 416.90 581.60 755.49 755.62 (Kelvin) 1021.78 1022.87 1054.16 1243.70 1334.26 1334.68 1347.99 1358.70 1358.90 1359.50 1513.36 1554.83 1554.91 1791.48 1890.88 2014.33 2014.60 2146.73 2147.03 3799.61 3799.95 3814.05 5238.93 5241.33 5241.99 Zero-point correction= 0.093620 (Hartree/Particle) Thermal correction to Energy= 0.098831 Thermal correction to Enthalpy= 0.099775 Thermal correction to Gibbs Free Energy= 0.065493 Sum of electronic and zero-point Energies= -242.590968 Sum of electronic and thermal Energies= -242.585757 Sum of electronic and thermal Enthalpies= -242.584813 Sum of electronic and thermal Free Energies= -242.619095 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 62.018 20.444 72.153 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.093 Rotational 0.889 2.981 25.889 Vibrational 60.240 14.483 7.171 Vibration 1 0.685 1.694 1.481 Vibration 2 0.686 1.693 1.475 Vibration 3 0.769 1.461 0.947 Vibration 4 0.880 1.194 0.598 Vibration 5 0.880 1.194 0.598 Q Log10(Q) Ln(Q) Total Bot 0.750236D-30 -30.124802 -69.364920 Total V=0 0.865738D+13 12.937387 29.789434 Vib (Bot) 0.257558D-42 -42.589126 -98.065086 Vib (Bot) 1 0.662519D+00 -0.178802 -0.411706 Vib (Bot) 2 0.660063D+00 -0.180415 -0.415420 Vib (Bot) 3 0.439559D+00 -0.356983 -0.821984 Vib (Bot) 4 0.305962D+00 -0.514332 -1.184293 Vib (Bot) 5 0.305883D+00 -0.514444 -1.184552 Vib (V=0) 0.297210D+01 0.473063 1.089268 Vib (V=0) 1 0.133002D+01 0.123858 0.285193 Vib (V=0) 2 0.132806D+01 0.123218 0.283719 Vib (V=0) 3 0.116574D+01 0.066602 0.153357 Vib (V=0) 4 0.108619D+01 0.035904 0.082672 Vib (V=0) 5 0.108614D+01 0.035887 0.082634 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.286985D+08 7.457859 17.172354 Rotational 0.101500D+06 5.006465 11.527811 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000071695 -0.000053825 0.000000095 2 1 -0.000006081 0.000039000 -0.000001884 3 1 0.000080189 -0.000037887 -0.000000579 4 1 -0.000035465 -0.000022489 -0.000000768 5 1 -0.000003670 0.000088419 0.000000471 6 1 0.000039568 -0.000030686 0.000000585 7 5 0.000001097 -0.000203107 0.000000032 8 5 -0.000154451 0.000089346 -0.000002176 9 5 0.000163041 0.000177241 -0.000001296 10 7 0.000055342 -0.000021476 0.000002020 11 7 -0.000028721 -0.000033456 0.000005984 12 7 -0.000039153 0.000008921 -0.000002483 ------------------------------------------------------------------- Cartesian Forces: Max 0.000203107 RMS 0.000068270 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 --- 0.00859 0.00863 0.01375 0.02657 0.03929 Eigenvalues --- 0.03931 0.04350 0.04716 0.04719 0.05460 Eigenvalues --- 0.05462 0.08140 0.08142 0.13845 0.16556 Eigenvalues --- 0.16586 0.17010 0.17467 0.22387 0.32878 Eigenvalues --- 0.32882 0.59991 0.60000 0.71552 0.74204 Eigenvalues --- 0.99783 0.99820 1.15100 1.15134 1.15365 Angle between quadratic step and forces= 42.15 degrees. Linear search not attempted -- first point. TrRot= 0.000001 0.000008 0.000011 -0.000002 -0.000004 -0.000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -4.02523 -0.00007 0.00000 0.00005 0.00005 -4.02518 Y1 -2.96610 -0.00005 0.00000 -0.00002 0.00000 -2.96610 Z1 0.00004 0.00000 0.00000 -0.00003 -0.00004 0.00000 X2 0.50836 -0.00001 0.00000 -0.00013 -0.00015 0.50821 Y2 -4.54332 0.00004 0.00000 0.00017 0.00018 -4.54314 Z2 0.00004 0.00000 0.00000 -0.00001 0.00001 0.00005 X3 4.58134 0.00008 0.00000 0.00021 0.00021 4.58155 Y3 -2.00292 -0.00004 0.00000 -0.00010 -0.00011 -2.00303 Z3 0.00019 0.00000 0.00000 -0.00016 -0.00013 0.00006 X4 3.68045 -0.00004 0.00000 -0.00021 -0.00020 3.68026 Y4 2.71194 -0.00002 0.00000 0.00002 0.00002 2.71196 Z4 0.00004 0.00000 0.00000 -0.00003 -0.00001 0.00003 X5 -0.55610 0.00000 0.00000 0.00013 0.00014 -0.55596 Y5 4.96900 0.00009 0.00000 0.00004 0.00005 4.96904 Z5 -0.00009 0.00000 0.00000 0.00007 0.00008 -0.00001 X6 -4.18884 0.00004 0.00000 -0.00011 -0.00010 -4.18894 Y6 1.83140 -0.00003 0.00000 -0.00027 -0.00024 1.83115 Z6 0.00004 0.00000 0.00000 -0.00006 -0.00006 -0.00002 X7 -0.30492 0.00000 0.00000 -0.00002 -0.00001 -0.30493 Y7 2.72491 -0.00020 0.00000 -0.00037 -0.00036 2.72455 Z7 -0.00003 0.00000 0.00000 0.00002 0.00003 0.00000 X8 2.51232 -0.00015 0.00000 -0.00012 -0.00012 2.51219 Y8 -1.09840 0.00009 0.00000 0.00007 0.00007 -1.09833 Z8 0.00005 0.00000 0.00000 -0.00002 0.00000 0.00004 X9 -2.20739 0.00016 0.00000 0.00028 0.00028 -2.20712 Y9 -1.62652 0.00018 0.00000 0.00035 0.00036 -1.62615 Z9 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 X10 2.14427 0.00006 0.00000 0.00002 0.00003 2.14430 Y10 1.58005 -0.00002 0.00000 -0.00012 -0.00012 1.57992 Z10 -0.00002 0.00000 0.00000 0.00003 0.00005 0.00003 X11 0.29623 -0.00003 0.00000 -0.00001 -0.00002 0.29621 Y11 -2.64699 -0.00003 0.00000 0.00009 0.00010 -2.64690 Z11 -0.00008 0.00001 0.00000 0.00011 0.00012 0.00004 X12 -2.44050 -0.00004 0.00000 -0.00010 -0.00010 -2.44060 Y12 1.06696 0.00001 0.00000 0.00005 0.00006 1.06702 Z12 0.00005 0.00000 0.00000 -0.00006 -0.00005 -0.00001 Item Value Threshold Converged? Maximum Force 0.000203 0.000450 YES RMS Force 0.000068 0.000300 YES Maximum Displacement 0.000364 0.001800 YES RMS Displacement 0.000138 0.001200 YES Predicted change in Energy=-1.270230D-07 Optimization completed. -- Stationary point found. 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